For BMRB entry 25702: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.020 125.020 125.479 -0.459 RESID 2 (V): HA 4.078 4.078 4.315 -0.237 RESID 2 (V): C 175.261 175.261 175.953 -0.692 RESID 2 (V): CA 61.049 61.049 61.005 0.044 RESID 2 (V): CB 32.667 32.667 33.048 -0.381 RESID 2 (V): H 8.590 8.590 8.446 0.144 RESID 3 (T): N 125.759 125.759 125.200 0.559 RESID 3 (T): HA 4.138 4.138 4.387 -0.249 RESID 3 (T): C 173.129 173.129 173.003 0.126 RESID 3 (T): CA 62.804 62.804 63.001 -0.197 RESID 3 (T): CB 69.547 69.547 69.586 -0.039 RESID 3 (T): H 7.778 7.778 8.514 -0.736 RESID 4 (Q): N 127.746 127.746 123.100 4.646 RESID 4 (Q): HA 4.739 4.739 4.899 -0.160 RESID 4 (Q): C 176.754 176.754 175.736 1.018 RESID 4 (Q): CA 54.435 54.435 55.077 -0.642 RESID 4 (Q): CB 29.530 29.530 30.279 -0.749 RESID 4 (Q): H 8.975 8.975 8.381 0.594 RESID 5 (F): N 126.242 126.242 125.739 0.503 RESID 5 (F): HA 4.817 4.817 4.552 0.265 RESID 5 (F): C 176.102 176.102 175.807 0.295 RESID 5 (F): CA 58.528 58.528 57.135 1.393 RESID 5 (F): CB 40.520 40.520 40.313 0.207 RESID 5 (F): H 8.422 8.422 8.091 0.331 RESID 6 (K): N 119.482 119.482 118.392 1.090 RESID 6 (K): HA 4.621 4.621 4.485 0.136 RESID 6 (K): C 176.994 176.994 175.664 1.330 RESID 6 (K): CA 56.015 56.015 56.800 -0.785 RESID 6 (K): CB 34.132 34.132 33.936 0.196 RESID 6 (K): H 9.822 9.822 8.754 1.068 RESID 7 (T): N 107.464 107.464 108.890 -1.426 RESID 7 (T): HA 4.597 4.597 4.546 0.051 RESID 7 (T): C 173.921 173.921 173.980 -0.059 RESID 7 (T): CA 59.155 59.155 59.965 -0.810 RESID 7 (T): CB 72.660 72.660 71.110 1.550 RESID 7 (T): H 7.484 7.484 7.485 -0.001 RESID 8 (A): N 123.987 123.987 121.367 2.620 RESID 8 (A): HA 3.709 3.709 4.064 -0.355 RESID 8 (A): C 179.409 179.409 179.395 0.014 RESID 8 (A): CA 55.002 55.002 55.156 -0.154 RESID 8 (A): CB 18.090 18.090 18.347 -0.257 RESID 8 (A): H 9.031 9.031 8.586 0.445 RESID 9 (S): N 112.387 112.387 114.974 -2.587 RESID 9 (S): HA 4.127 4.127 3.994 0.133 RESID 9 (S): C 177.070 177.070 176.775 0.295 RESID 9 (S): CA 61.109 61.109 62.466 -1.357 RESID 9 (S): CB 62.226 62.226 62.786 -0.560 RESID 9 (S): H 8.161 8.161 7.747 0.414 RESID 10 (E): N 121.941 121.941 121.949 -0.008 RESID 10 (E): HA 3.851 3.851 3.885 -0.034 RESID 10 (E): C 178.776 178.776 178.052 0.724 RESID 10 (E): CA 58.683 58.683 59.164 -0.481 RESID 10 (E): CB 31.004 31.004 29.084 1.919 RESID 10 (E): H 7.522 7.522 7.489 0.033 RESID 11 (F): N 120.541 120.541 119.617 0.924 RESID 11 (F): HA 2.846 2.846 2.826 0.020 RESID 11 (F): C 174.944 174.944 176.885 -1.941 RESID 11 (F): CA 60.707 60.707 60.535 0.172 RESID 11 (F): CB 37.738 37.738 38.856 -1.118 RESID 11 (F): H 6.624 6.624 7.227 -0.603 RESID 12 (D): N 117.847 117.847 118.795 -0.948 RESID 12 (D): HA 3.831 3.831 4.154 -0.323 RESID 12 (D): C 178.767 178.767 178.574 0.193 RESID 12 (D): CA 57.218 57.218 57.571 -0.353 RESID 12 (D): CB 40.299 40.299 40.689 -0.390 RESID 12 (D): H 7.637 7.637 8.478 -0.841 RESID 13 (S): N 111.904 111.904 115.788 -3.884 RESID 13 (S): HA 4.034 4.034 4.151 -0.117 RESID 13 (S): C 176.341 176.341 176.499 -0.158 RESID 13 (S): CA 60.857 60.857 60.964 -0.107 RESID 13 (S): CB 63.144 63.144 63.126 0.018 RESID 13 (S): H 7.539 7.539 8.106 -0.567 RESID 14 (A): N 123.793 123.793 122.726 1.067 RESID 14 (A): HA 4.027 4.027 4.006 0.021 RESID 14 (A): C 180.358 180.358 179.821 0.537 RESID 14 (A): CA 54.840 54.840 54.366 0.474 RESID 14 (A): CB 18.826 18.826 18.406 0.420 RESID 14 (A): H 7.647 7.647 7.481 0.166 RESID 15 (I): N 106.782 106.782 119.326 -12.544 RESID 15 (I): HA 3.720 3.720 3.730 -0.010 RESID 15 (I): C 176.012 176.012 178.003 -1.991 RESID 15 (I): CA 63.495 63.495 61.982 1.513 RESID 15 (I): CB 37.795 37.795 36.205 1.590 RESID 15 (I): H 7.146 7.146 7.799 -0.653 RESID 16 (A): N 122.248 122.248 119.366 2.882 RESID 16 (A): HA 4.031 4.031 4.308 -0.277 RESID 16 (A): C 177.072 177.072 177.510 -0.438 RESID 16 (A): CA 51.750 51.750 52.334 -0.584 RESID 16 (A): CB 18.370 18.370 18.440 -0.070 RESID 16 (A): H 6.627 6.627 7.480 -0.853 RESID 17 (Q): N 115.254 115.254 119.248 -3.994 RESID 17 (Q): HA 4.219 4.219 4.226 -0.007 RESID 17 (Q): CA 55.898 55.898 55.731 0.167 RESID 17 (Q): CB 33.964 33.964 29.491 4.473 RESID 17 (Q): H 7.136 7.136 7.414 -0.278 RESID 18 (D): N 122.840 122.840 122.852 -0.012 RESID 18 (D): HA 4.532 4.532 4.566 -0.034 RESID 18 (D): C 175.348 175.348 175.369 -0.021 RESID 18 (D): CA 53.510 53.510 54.381 -0.871 RESID 18 (D): CB 39.050 39.050 39.623 -0.573 RESID 18 (D): H 8.644 8.644 8.646 -0.002 RESID 19 (K): N 118.503 118.503 113.947 4.556 RESID 19 (K): HA 4.383 4.383 4.505 -0.122 RESID 19 (K): C 173.289 173.289 174.794 -1.505 RESID 19 (K): CA 54.721 54.721 53.887 0.834 RESID 19 (K): CB 34.216 34.216 34.841 -0.625 RESID 19 (K): H 7.939 7.939 7.601 0.338 RESID 20 (L): N 120.813 120.813 123.737 -2.924 RESID 20 (L): HA 4.709 4.709 4.577 0.132 RESID 20 (L): C 174.429 174.429 175.389 -0.960 RESID 20 (L): CA 55.787 55.787 55.450 0.337 RESID 20 (L): CB 41.561 41.561 41.429 0.132 RESID 20 (L): H 8.625 8.625 8.845 -0.220 RESID 21 (V): N 128.813 128.813 128.120 0.693 RESID 21 (V): HA 4.265 4.265 4.729 -0.464 RESID 21 (V): C 174.618 174.618 173.625 0.993 RESID 21 (V): CA 61.583 61.583 60.510 1.073 RESID 21 (V): CB 34.577 34.577 34.037 0.540 RESID 21 (V): H 9.251 9.251 8.654 0.597 RESID 22 (V): N 130.243 130.243 129.516 0.727 RESID 22 (V): HA 4.263 4.263 4.958 -0.695 RESID 22 (V): C 174.802 174.802 173.681 1.121 RESID 22 (V): CA 61.642 61.642 59.577 2.065 RESID 22 (V): CB 32.824 32.824 33.846 -1.022 RESID 22 (V): H 8.969 8.969 8.659 0.310 RESID 23 (V): N 125.526 125.526 129.993 -4.467 RESID 23 (V): HA 4.652 4.652 4.913 -0.261 RESID 23 (V): C 174.086 174.086 175.122 -1.036 RESID 23 (V): CA 61.783 61.783 60.350 1.433 RESID 23 (V): CB 34.424 34.424 33.181 1.243 RESID 23 (V): H 9.555 9.555 9.294 0.261 RESID 24 (A): N 130.468 130.468 131.642 -1.174 RESID 24 (A): HA 5.003 5.003 4.794 0.209 RESID 24 (A): C 175.093 175.093 175.703 -0.610 RESID 24 (A): CA 51.109 51.109 51.008 0.101 RESID 24 (A): CB 19.543 19.543 19.145 0.398 RESID 24 (A): H 9.004 9.004 9.421 -0.417 RESID 25 (F): N 124.289 124.289 128.279 -3.990 RESID 25 (F): HA 5.019 5.019 5.574 -0.555 RESID 25 (F): C 174.794 174.794 174.197 0.597 RESID 25 (F): CA 57.620 57.620 56.818 0.802 RESID 25 (F): CB 39.765 39.765 41.423 -1.658 RESID 25 (F): H 9.455 9.455 9.185 0.270 RESID 26 (Y): N 120.967 120.967 122.940 -1.973 RESID 26 (Y): HA 5.351 5.351 4.941 0.410 RESID 26 (Y): C 171.352 171.352 172.644 -1.292 RESID 26 (Y): CA 54.831 54.831 55.588 -0.757 RESID 26 (Y): CB 42.934 42.934 40.367 2.567 RESID 26 (Y): H 8.908 8.908 8.381 0.527 RESID 27 (A): N 119.133 119.133 120.595 -1.462 RESID 27 (A): HA 4.559 4.559 4.640 -0.081 RESID 27 (A): C 179.092 179.092 177.812 1.280 RESID 27 (A): CA 50.154 50.154 50.250 -0.096 RESID 27 (A): CB 21.950 21.950 20.679 1.271 RESID 27 (A): H 6.962 6.962 8.413 -1.451 RESID 28 (T): N 116.784 116.784 116.269 0.515 RESID 28 (T): HA 3.867 3.867 4.136 -0.269 RESID 28 (T): C 174.957 174.957 175.118 -0.161 RESID 28 (T): CA 64.820 64.820 64.874 -0.054 RESID 28 (T): CB 69.197 69.197 68.774 0.423 RESID 28 (T): H 10.053 10.053 8.875 1.178 RESID 29 (W): N 114.763 114.763 118.408 -3.645 RESID 29 (W): HA 4.522 4.522 4.674 -0.152 RESID 29 (W): C 175.478 175.478 175.682 -0.204 RESID 29 (W): CA 53.505 53.505 55.671 -2.166 RESID 29 (W): CB 29.344 29.344 28.317 1.027 RESID 29 (W): H 6.495 6.495 7.548 -1.053 RESID 30 (C): N 122.729 122.729 121.218 1.511 RESID 30 (C): HA 4.491 4.491 4.318 0.173 RESID 30 (C): CA 58.502 58.502 59.204 -0.702 RESID 30 (C): CB 27.648 27.648 29.721 -2.073 RESID 30 (C): H 6.484 6.484 7.271 -0.786 RESID 33 (C): HA 3.960 3.960 3.976 -0.016 RESID 33 (C): C 176.605 176.605 175.527 1.078 RESID 33 (C): CA 63.563 63.563 60.768 2.795 RESID 33 (C): CB 28.227 28.227 26.387 1.840 RESID 34 (K): N 120.638 120.638 119.093 1.545 RESID 34 (K): HA 3.922 3.922 3.924 -0.002 RESID 34 (K): C 178.623 178.623 177.332 1.291 RESID 34 (K): CA 59.122 59.122 58.004 1.118 RESID 34 (K): CB 32.187 32.187 31.758 0.429 RESID 34 (K): H 7.828 7.828 7.279 0.549 RESID 35 (M): N 115.754 115.754 118.124 -2.370 RESID 35 (M): HA 4.230 4.230 4.264 -0.034 RESID 35 (M): C 177.927 177.927 177.059 0.868 RESID 35 (M): CA 56.931 56.931 57.600 -0.669 RESID 35 (M): CB 32.038 32.038 33.525 -1.487 RESID 35 (M): H 7.612 7.612 7.676 -0.064 RESID 36 (I): N 114.905 114.905 119.790 -4.885 RESID 36 (I): HA 4.252 4.252 3.785 0.467 RESID 36 (I): C 176.681 176.681 177.177 -0.496 RESID 36 (I): CA 60.143 60.143 61.990 -1.847 RESID 36 (I): CB 38.885 38.885 37.068 1.817 RESID 36 (I): H 7.399 7.399 7.382 0.017 RESID 37 (A): N 125.154 125.154 123.542 1.612 RESID 37 (A): HA 4.079 4.079 3.950 0.129 RESID 37 (A): CA 57.071 57.071 56.642 0.429 RESID 37 (A): CB 15.458 15.458 16.011 -0.553 RESID 37 (A): H 7.587 7.587 7.479 0.108 RESID 38 (P): HA 4.239 4.239 4.218 0.021 RESID 38 (P): C 179.456 179.456 178.009 1.447 RESID 38 (P): CA 65.187 65.187 64.967 0.220 RESID 38 (P): CB 30.763 30.763 31.589 -0.826 RESID 39 (M): N 117.231 117.231 118.589 -1.358 RESID 39 (M): HA 3.854 3.854 3.960 -0.106 RESID 39 (M): C 177.388 177.388 177.451 -0.063 RESID 39 (M): CA 57.916 57.916 58.911 -0.995 RESID 39 (M): CB 32.238 32.238 32.362 -0.124 RESID 39 (M): H 7.051 7.051 7.696 -0.645 RESID 40 (I): N 117.419 117.419 119.191 -1.772 RESID 40 (I): HA 3.675 3.675 2.558 1.117 RESID 40 (I): C 177.699 177.699 176.984 0.715 RESID 40 (I): CA 63.669 63.669 64.301 -0.632 RESID 40 (I): CB 35.771 35.771 37.968 -2.197 RESID 40 (I): H 7.825 7.825 7.347 0.478 RESID 41 (E): N 119.014 119.014 120.117 -1.103 RESID 41 (E): HA 3.586 3.586 3.774 -0.188 RESID 41 (E): C 180.065 180.065 178.730 1.335 RESID 41 (E): CA 59.407 59.407 59.656 -0.248 RESID 41 (E): CB 28.474 28.474 29.265 -0.791 RESID 41 (E): H 7.475 7.475 7.539 -0.064 RESID 42 (K): N 120.988 120.988 118.531 2.457 RESID 42 (K): HA 3.917 3.917 3.918 -0.001 RESID 42 (K): C 179.895 179.895 179.149 0.746 RESID 42 (K): CA 59.034 59.034 58.961 0.073 RESID 42 (K): CB 30.845 30.845 32.095 -1.250 RESID 42 (K): H 7.402 7.402 7.671 -0.269 RESID 43 (F): N 118.946 118.946 119.420 -0.474 RESID 43 (F): HA 3.164 3.164 3.972 -0.808 RESID 43 (F): C 177.806 177.806 177.585 0.221 RESID 43 (F): CA 60.022 60.022 58.846 1.176 RESID 43 (F): CB 37.420 37.420 37.880 -0.460 RESID 43 (F): H 8.270 8.270 7.340 0.930 RESID 44 (S): N 116.035 116.035 113.585 2.450 RESID 44 (S): HA 2.873 2.873 4.289 -1.416 RESID 44 (S): C 175.522 175.522 176.081 -0.559 RESID 44 (S): CA 60.173 60.173 60.246 -0.073 RESID 44 (S): CB 61.911 61.911 63.005 -1.094 RESID 44 (S): H 7.763 7.763 7.679 0.084 RESID 45 (E): N 120.563 120.563 121.669 -1.106 RESID 45 (E): HA 4.059 4.059 3.968 0.091 RESID 45 (E): C 177.798 177.798 177.530 0.268 RESID 45 (E): CA 57.303 57.303 59.013 -1.710 RESID 45 (E): CB 29.637 29.637 29.657 -0.020 RESID 45 (E): H 6.888 6.888 7.730 -0.842 RESID 46 (Q): N 118.400 118.400 116.697 1.703 RESID 46 (Q): HA 3.927 3.927 4.158 -0.231 RESID 46 (Q): C 175.422 175.422 176.644 -1.222 RESID 46 (Q): CA 57.033 57.033 57.366 -0.333 RESID 46 (Q): CB 29.690 29.690 30.469 -0.779 RESID 46 (Q): H 7.451 7.451 7.419 0.032 RESID 47 (Y): N 115.979 115.979 115.234 0.745 RESID 47 (Y): HA 4.983 4.983 5.120 -0.137 RESID 47 (Y): CA 56.084 56.084 53.930 2.154 RESID 47 (Y): CB 38.074 38.074 37.808 0.266 RESID 47 (Y): H 7.433 7.433 7.455 -0.022 RESID 48 (P): HA 4.711 4.711 4.639 0.072 RESID 48 (P): C 177.453 177.453 177.281 0.172 RESID 48 (P): CA 64.294 64.294 64.012 0.282 RESID 48 (P): CB 31.870 31.870 32.056 -0.186 RESID 49 (Q): N 119.035 119.035 116.619 2.416 RESID 49 (Q): HA 4.360 4.360 4.247 0.113 RESID 49 (Q): C 174.990 174.990 175.694 -0.704 RESID 49 (Q): CA 56.460 56.460 56.446 0.014 RESID 49 (Q): CB 27.779 27.779 27.600 0.179 RESID 49 (Q): H 9.617 9.617 8.350 1.267 RESID 50 (A): N 127.008 127.008 121.810 5.198 RESID 50 (A): HA 5.047 5.047 4.673 0.374 RESID 50 (A): C 175.173 175.173 176.611 -1.438 RESID 50 (A): CA 50.049 50.049 50.746 -0.697 RESID 50 (A): CB 22.166 22.166 21.347 0.819 RESID 50 (A): H 8.170 8.170 7.487 0.683 RESID 51 (D): N 120.039 120.039 121.482 -1.443 RESID 51 (D): HA 5.105 5.105 4.406 0.699 RESID 51 (D): C 174.707 174.707 174.779 -0.072 RESID 51 (D): CA 53.004 53.004 54.202 -1.198 RESID 51 (D): CB 44.273 44.273 42.581 1.692 RESID 51 (D): H 8.411 8.411 8.826 -0.415 RESID 52 (F): N 120.670 120.670 119.929 0.741 RESID 52 (F): HA 5.179 5.179 5.010 0.169 RESID 52 (F): C 174.633 174.633 174.070 0.563 RESID 52 (F): CA 56.712 56.712 55.481 1.231 RESID 52 (F): CB 41.874 41.874 39.094 2.780 RESID 52 (F): H 8.943 8.943 7.225 1.718 RESID 53 (Y): N 120.949 120.949 122.553 -1.604 RESID 53 (Y): HA 5.477 5.477 5.582 -0.105 RESID 53 (Y): C 174.507 174.507 174.264 0.243 RESID 53 (Y): CA 55.713 55.713 56.523 -0.810 RESID 53 (Y): CB 45.842 45.842 42.886 2.956 RESID 53 (Y): H 9.336 9.336 8.279 1.057 RESID 54 (K): N 115.771 115.771 119.161 -3.390 RESID 54 (K): HA 5.499 5.499 5.397 0.102 RESID 54 (K): C 173.200 173.200 173.582 -0.382 RESID 54 (K): CA 53.495 53.495 55.102 -1.607 RESID 54 (K): CB 35.956 35.956 37.410 -1.454 RESID 54 (K): H 8.451 8.451 8.996 -0.545 RESID 55 (L): N 123.037 123.037 120.978 2.059 RESID 55 (L): HA 4.471 4.471 4.880 -0.409 RESID 55 (L): C 172.053 172.053 173.272 -1.219 RESID 55 (L): CA 55.386 55.386 54.051 1.335 RESID 55 (L): CB 45.813 45.813 46.157 -0.344 RESID 55 (L): H 8.783 8.783 8.618 0.165 RESID 56 (D): N 126.250 126.250 124.664 1.586 RESID 56 (D): HA 4.157 4.157 5.173 -1.016 RESID 56 (D): C 178.219 178.219 177.493 0.726 RESID 56 (D): CA 52.242 52.242 53.589 -1.347 RESID 56 (D): CB 40.748 40.748 42.397 -1.649 RESID 56 (D): H 8.580 8.580 8.544 0.036 RESID 57 (V): N 123.015 123.015 121.253 1.762 RESID 57 (V): HA 3.416 3.416 4.185 -0.769 RESID 57 (V): C 175.672 175.672 175.981 -0.309 RESID 57 (V): CA 64.696 64.696 64.911 -0.215 RESID 57 (V): CB 31.003 31.003 31.781 -0.778 RESID 57 (V): H 8.767 8.767 8.772 -0.005 RESID 58 (D): N 118.536 118.536 118.380 0.156 RESID 58 (D): HA 4.695 4.695 4.596 0.099 RESID 58 (D): C 177.541 177.541 177.486 0.055 RESID 58 (D): CA 56.159 56.159 56.946 -0.787 RESID 58 (D): CB 40.470 40.470 41.225 -0.755 RESID 58 (D): H 8.653 8.653 8.395 0.258 RESID 59 (E): N 119.610 119.610 118.899 0.711 RESID 59 (E): HA 4.353 4.353 4.335 0.018 RESID 59 (E): C 177.106 177.106 176.931 0.175 RESID 59 (E): CA 57.369 57.369 57.488 -0.119 RESID 59 (E): CB 31.700 31.700 31.089 0.611 RESID 59 (E): H 7.596 7.596 7.791 -0.195 RESID 60 (L): N 121.513 121.513 120.359 1.154 RESID 60 (L): HA 4.912 4.912 4.715 0.197 RESID 60 (L): C 177.050 177.050 176.449 0.601 RESID 60 (L): CA 52.364 52.364 53.624 -1.260 RESID 60 (L): CB 41.622 41.622 42.186 -0.564 RESID 60 (L): H 7.689 7.689 8.322 -0.633 RESID 61 (G): N 111.170 111.170 110.714 0.456 RESID 61 (G): C 176.313 176.313 175.383 0.930 RESID 61 (G): CA 48.223 48.223 46.655 1.568 RESID 61 (G): H 8.218 8.218 8.831 -0.613 RESID 62 (D): N 119.711 119.711 122.026 -2.315 RESID 62 (D): HA 4.318 4.318 4.468 -0.150 RESID 62 (D): C 178.935 178.935 177.973 0.962 RESID 62 (D): CA 56.679 56.679 57.363 -0.684 RESID 62 (D): CB 39.263 39.263 40.531 -1.268 RESID 62 (D): H 9.141 9.141 8.501 0.640 RESID 63 (V): N 120.511 120.511 120.278 0.233 RESID 63 (V): HA 3.323 3.323 3.632 -0.309 RESID 63 (V): C 179.266 179.266 177.262 2.004 RESID 63 (V): CA 65.394 65.394 65.507 -0.113 RESID 63 (V): CB 31.292 31.292 31.577 -0.285 RESID 63 (V): H 7.275 7.275 7.909 -0.634 RESID 64 (A): N 122.711 122.711 120.543 2.168 RESID 64 (A): HA 3.790 3.790 3.270 0.520 RESID 64 (A): C 178.540 178.540 179.739 -1.199 RESID 64 (A): CA 55.885 55.885 55.172 0.713 RESID 64 (A): CB 17.817 17.817 18.210 -0.394 RESID 64 (A): H 7.264 7.264 7.742 -0.478 RESID 65 (Q): N 117.988 117.988 116.881 1.107 RESID 65 (Q): HA 4.057 4.057 4.031 0.026 RESID 65 (Q): C 180.544 180.544 178.604 1.940 RESID 65 (Q): CA 59.009 59.009 57.710 1.299 RESID 65 (Q): CB 28.301 28.301 28.448 -0.146 RESID 65 (Q): H 8.344 8.344 7.701 0.643 RESID 66 (K): N 120.050 120.050 119.152 0.898 RESID 66 (K): HA 4.054 4.054 3.979 0.075 RESID 66 (K): C 176.954 176.954 177.168 -0.214 RESID 66 (K): CA 58.817 58.817 58.158 0.659 RESID 66 (K): CB 32.179 32.179 32.043 0.136 RESID 66 (K): H 7.971 7.971 7.692 0.279 RESID 67 (N): N 114.553 114.553 113.958 0.595 RESID 67 (N): HA 4.776 4.776 4.534 0.242 RESID 67 (N): C 171.614 171.614 173.934 -2.320 RESID 67 (N): CA 54.080 54.080 52.705 1.375 RESID 67 (N): CB 40.109 40.109 38.306 1.802 RESID 67 (N): H 7.064 7.064 7.220 -0.156 RESID 68 (E): N 114.491 114.491 113.605 0.886 RESID 68 (E): HA 3.741 3.741 3.887 -0.146 RESID 68 (E): C 175.660 175.660 174.293 1.367 RESID 68 (E): CA 57.006 57.006 56.934 0.072 RESID 68 (E): CB 26.972 26.972 27.979 -1.007 RESID 68 (E): H 7.755 7.755 7.291 0.464 RESID 69 (V): N 120.375 120.375 118.899 1.476 RESID 69 (V): HA 3.904 3.904 4.312 -0.408 RESID 69 (V): C 175.415 175.415 174.110 1.305 RESID 69 (V): CA 62.870 62.870 61.175 1.695 RESID 69 (V): CB 30.914 30.914 31.459 -0.545 RESID 69 (V): H 7.787 7.787 7.813 -0.026 RESID 70 (S): N 121.558 121.558 124.073 -2.515 RESID 70 (S): HA 4.488 4.488 4.532 -0.044 RESID 70 (S): C 172.616 172.616 174.848 -2.232 RESID 70 (S): CA 57.728 57.728 58.535 -0.807 RESID 70 (S): CB 64.713 64.713 64.089 0.624 RESID 70 (S): H 8.565 8.565 8.611 -0.046 RESID 71 (A): N 125.848 125.848 124.335 1.513 RESID 71 (A): HA 4.579 4.579 4.568 0.011 RESID 71 (A): C 175.531 175.531 175.893 -0.362 RESID 71 (A): CA 51.492 51.492 51.805 -0.313 RESID 71 (A): CB 21.362 21.362 20.038 1.324 RESID 71 (A): H 7.861 7.861 8.184 -0.323 RESID 72 (M): N 118.991 118.991 117.178 1.813 RESID 72 (M): HA 4.879 4.879 5.164 -0.285 RESID 72 (M): CA 51.907 51.907 52.494 -0.587 RESID 72 (M): CB 35.595 35.595 35.570 0.025 RESID 72 (M): H 8.553 8.553 8.217 0.336 RESID 73 (P): HA 5.006 5.006 4.844 0.162 RESID 73 (P): C 176.015 176.015 176.165 -0.150 RESID 73 (P): CA 63.029 63.029 62.467 0.562 RESID 73 (P): CB 34.365 34.365 33.132 1.233 RESID 74 (T): N 114.577 114.577 117.771 -3.194 RESID 74 (T): HA 5.013 5.013 5.047 -0.034 RESID 74 (T): C 171.538 171.538 173.538 -2.000 RESID 74 (T): CA 63.556 63.556 62.176 1.380 RESID 74 (T): CB 73.238 73.238 72.178 1.060 RESID 74 (T): H 7.772 7.772 9.192 -1.420 RESID 75 (L): N 131.086 131.086 125.772 5.314 RESID 75 (L): HA 5.486 5.486 5.546 -0.060 RESID 75 (L): C 174.827 174.827 175.239 -0.412 RESID 75 (L): CA 53.322 53.322 54.359 -1.037 RESID 75 (L): CB 44.149 44.149 44.364 -0.215 RESID 75 (L): H 9.517 9.517 9.408 0.109 RESID 76 (L): N 123.573 123.573 124.969 -1.396 RESID 76 (L): HA 4.903 4.903 5.112 -0.208 RESID 76 (L): C 174.229 174.229 175.599 -1.370 RESID 76 (L): CA 53.487 53.487 53.861 -0.374 RESID 76 (L): CB 46.070 46.070 45.192 0.878 RESID 76 (L): H 9.214 9.214 9.210 0.004 RESID 77 (L): N 123.032 123.032 125.418 -2.386 RESID 77 (L): HA 5.248 5.248 5.542 -0.294 RESID 77 (L): C 174.961 174.961 176.075 -1.114 RESID 77 (L): CA 54.729 54.729 54.286 0.443 RESID 77 (L): CB 42.691 42.691 42.956 -0.265 RESID 77 (L): H 8.189 8.189 8.657 -0.468 RESID 78 (F): N 121.929 121.929 122.505 -0.576 RESID 78 (F): HA 5.397 5.397 4.936 0.461 RESID 78 (F): C 174.427 174.427 174.018 0.409 RESID 78 (F): CA 56.381 56.381 57.020 -0.639 RESID 78 (F): CB 44.318 44.318 44.290 0.028 RESID 78 (F): H 9.748 9.748 9.392 0.356 RESID 79 (K): N 117.221 117.221 120.123 -2.902 RESID 79 (K): HA 4.813 4.813 4.814 -0.001 RESID 79 (K): C 177.709 177.709 176.293 1.416 RESID 79 (K): CA 57.422 57.422 55.648 1.774 RESID 79 (K): CB 36.270 36.270 35.618 0.652 RESID 79 (K): H 8.741 8.741 9.186 -0.445 RESID 80 (N): N 125.563 125.563 126.115 -0.552 RESID 80 (N): HA 4.305 4.305 4.491 -0.186 RESID 80 (N): C 175.395 175.395 175.278 0.117 RESID 80 (N): CA 54.469 54.469 54.004 0.465 RESID 80 (N): CB 37.671 37.671 37.233 0.438 RESID 80 (N): H 8.890 8.890 9.244 -0.354 RESID 81 (G): N 102.976 102.976 104.210 -1.234 RESID 81 (G): C 173.223 173.223 173.444 -0.221 RESID 81 (G): CA 45.645 45.645 45.700 -0.056 RESID 81 (G): H 8.640 8.640 8.658 -0.018 RESID 82 (K): N 119.280 119.280 119.682 -0.402 RESID 82 (K): HA 4.723 4.723 4.907 -0.184 RESID 82 (K): C 174.897 174.897 174.950 -0.053 RESID 82 (K): CA 54.355 54.355 54.322 0.033 RESID 82 (K): CB 35.327 35.327 35.039 0.288 RESID 82 (K): H 7.583 7.583 7.614 -0.031 RESID 83 (E): N 125.460 125.460 119.822 5.638 RESID 83 (E): HA 3.859 3.859 3.428 0.431 RESID 83 (E): C 177.249 177.249 177.025 0.224 RESID 83 (E): CA 56.959 56.959 57.503 -0.544 RESID 83 (E): CB 30.512 30.512 30.230 0.282 RESID 83 (E): H 8.818 8.818 8.694 0.124 RESID 84 (V): N 121.989 121.989 113.806 8.183 RESID 84 (V): HA 4.422 4.422 4.384 0.038 RESID 84 (V): C 175.625 175.625 175.039 0.586 RESID 84 (V): CA 61.083 61.083 61.905 -0.822 RESID 84 (V): CB 33.091 33.091 34.314 -1.223 RESID 84 (V): H 9.281 9.281 8.272 1.009 RESID 85 (A): N 121.284 121.284 123.221 -1.937 RESID 85 (A): HA 4.399 4.399 4.550 -0.151 RESID 85 (A): C 173.805 173.805 174.651 -0.846 RESID 85 (A): CA 52.656 52.656 51.909 0.747 RESID 85 (A): CB 21.987 21.987 21.778 0.209 RESID 85 (A): H 7.564 7.564 7.615 -0.051 RESID 86 (K): N 119.558 119.558 123.453 -3.895 RESID 86 (K): HA 4.946 4.946 4.947 -0.001 RESID 86 (K): C 174.999 174.999 174.778 0.221 RESID 86 (K): CA 55.339 55.339 55.592 -0.253 RESID 86 (K): CB 35.605 35.605 34.733 0.872 RESID 86 (K): H 8.000 8.000 8.287 -0.287 RESID 87 (V): N 126.118 126.118 125.894 0.224 RESID 87 (V): HA 4.703 4.703 4.485 0.218 RESID 87 (V): C 174.516 174.516 175.021 -0.505 RESID 87 (V): CA 61.379 61.379 61.103 0.276 RESID 87 (V): CB 34.187 34.187 35.621 -1.434 RESID 87 (V): H 9.198 9.198 9.235 -0.037 RESID 88 (V): N 128.549 128.549 119.322 9.227 RESID 88 (V): HA 4.454 4.454 4.873 -0.419 RESID 88 (V): C 176.142 176.142 175.170 0.972 RESID 88 (V): CA 61.982 61.982 61.043 0.939 RESID 88 (V): CB 32.641 32.641 31.900 0.741 RESID 88 (V): H 9.031 9.031 8.523 0.508 RESID 89 (G): N 114.516 114.516 107.528 6.988 RESID 89 (G): C 173.063 173.063 173.344 -0.281 RESID 89 (G): CA 43.506 43.506 45.364 -1.858 RESID 89 (G): H 8.379 8.379 7.548 0.831 RESID 90 (A): N 122.292 122.292 124.439 -2.147 RESID 90 (A): HA 4.195 4.195 4.231 -0.036 RESID 90 (A): C 174.897 174.897 176.905 -2.008 RESID 90 (A): CA 50.439 50.439 52.682 -2.243 RESID 90 (A): CB 17.881 17.881 18.598 -0.717 RESID 90 (A): H 8.592 8.592 8.524 0.068 RESID 91 (N): N 120.220 120.220 125.165 -4.945 RESID 91 (N): HA 5.111 5.111 5.114 -0.003 RESID 91 (N): CA 50.012 50.012 49.896 0.116 RESID 91 (N): CB 38.978 38.978 40.569 -1.591 RESID 91 (N): H 7.386 7.386 8.513 -1.127 RESID 92 (P): HA 4.028 4.028 4.224 -0.196 RESID 92 (P): CA 62.097 62.097 66.653 -4.556 RESID 93 (A): HA 4.095 4.095 4.321 -0.226 RESID 93 (A): C 180.205 180.205 179.577 0.628 RESID 93 (A): CA 55.166 55.166 54.611 0.555 RESID 93 (A): CB 17.981 17.981 18.146 -0.165 RESID 94 (A): N 120.499 120.499 121.756 -1.257 RESID 94 (A): HA 4.061 4.061 4.204 -0.143 RESID 94 (A): C 180.917 180.917 180.003 0.914 RESID 94 (A): CA 54.260 54.260 54.892 -0.632 RESID 94 (A): CB 18.798 18.798 18.422 0.376 RESID 94 (A): H 7.223 7.223 8.432 -1.209 RESID 95 (I): N 119.397 119.397 117.680 1.717 RESID 95 (I): HA 3.352 3.352 3.847 -0.495 RESID 95 (I): C 176.217 176.217 177.050 -0.833 RESID 95 (I): CA 65.953 65.953 61.910 4.043 RESID 95 (I): CB 38.380 38.380 36.816 1.564 RESID 95 (I): H 7.772 7.772 8.707 -0.935 RESID 96 (K): N 118.919 118.919 122.116 -3.197 RESID 96 (K): HA 3.017 3.017 3.509 -0.492 RESID 96 (K): C 177.824 177.824 178.889 -1.065 RESID 96 (K): CA 60.626 60.626 59.478 1.148 RESID 96 (K): CB 32.165 32.165 32.238 -0.073 RESID 96 (K): H 8.112 8.112 7.427 0.685 RESID 97 (Q): N 115.480 115.480 118.569 -3.089 RESID 97 (Q): HA 3.852 3.852 4.027 -0.175 RESID 97 (Q): C 178.014 178.014 177.870 0.144 RESID 97 (Q): CA 58.583 58.583 58.116 0.467 RESID 97 (Q): CB 28.344 28.344 28.081 0.263 RESID 97 (Q): H 7.686 7.686 8.338 -0.652 RESID 98 (A): N 120.911 120.911 123.352 -2.441 RESID 98 (A): HA 3.930 3.930 3.987 -0.057 RESID 98 (A): C 179.544 179.544 179.469 0.075 RESID 98 (A): CA 54.749 54.749 55.055 -0.306 RESID 98 (A): CB 17.915 17.915 17.962 -0.047 RESID 98 (A): H 7.446 7.446 7.338 0.108 RESID 99 (I): N 117.780 117.780 118.262 -0.482 RESID 99 (I): HA 3.047 3.047 3.565 -0.518 RESID 99 (I): C 177.087 177.087 178.252 -1.165 RESID 99 (I): CA 65.459 65.459 62.806 2.653 RESID 99 (I): CB 38.132 38.132 35.892 2.240 RESID 99 (I): H 7.735 7.735 8.364 -0.629 RESID 100 (A): N 119.516 119.516 120.989 -1.473 RESID 100 (A): C 180.431 180.431 178.699 1.732 RESID 100 (A): CA 55.245 55.245 54.317 0.928 RESID 100 (A): CB 18.293 18.293 18.006 0.287 RESID 100 (A): H 8.214 8.214 7.476 0.738 RESID 101 (A): N 115.674 115.674 121.677 -6.003 RESID 101 (A): HA 4.070 4.070 4.036 0.034 RESID 101 (A): C 178.213 178.213 179.311 -1.098 RESID 101 (A): CA 53.884 53.884 54.174 -0.290 RESID 101 (A): CB 19.043 19.043 19.193 -0.150 RESID 101 (A): H 7.619 7.619 7.587 0.032 RESID 102 (N): N 115.986 115.986 114.750 1.236 RESID 102 (N): HA 4.784 4.784 4.545 0.239 RESID 102 (N): C 172.740 172.740 175.714 -2.974 RESID 102 (N): CA 54.300 54.300 54.553 -0.253 RESID 102 (N): CB 42.889 42.889 39.223 3.666 RESID 102 (N): H 7.116 7.116 8.305 -1.189 N HA C CA CB H RESID 3 (T): 0.559 -0.249 0.126 -0.197 -0.039 -0.736 RESID 4 (Q): 4.646 -0.160 1.018 -0.642 -0.749 0.594 RESID 5 (F): 0.503 0.265 0.295 1.393 0.207 0.331 RESID 6 (K): 1.090 0.136 1.330 -0.785 0.196 1.068 RESID 7 (T): -1.426 0.051 -0.059 -0.810 1.550 -0.001 RESID 8 (A): 2.620 -0.355 0.014 -0.154 -0.257 0.445 RESID 9 (S): -2.587 0.133 0.295 -1.357 -0.560 0.414 RESID 10 (E): -0.008 -0.034 0.724 -0.481 1.919 0.033 RESID 11 (F): 0.924 0.020 -1.941 0.172 -1.118 -0.603 RESID 12 (D): -0.948 -0.323 0.193 -0.353 -0.390 -0.841 RESID 13 (S): -3.884 -0.117 -0.158 -0.107 0.018 -0.567 RESID 14 (A): 1.067 0.021 0.537 0.474 0.420 0.166 RESID 15 (I): -12.544 -0.010 -1.991 1.513 1.590 -0.653 RESID 16 (A): 2.882 -0.277 -0.438 -0.584 -0.070 -0.853 RESID 17 (Q): -3.994 -0.007 ----- 0.167 4.473 -0.278 RESID 18 (D): -0.012 -0.034 -0.021 -0.871 -0.573 -0.002 RESID 19 (K): 4.556 -0.122 -1.505 0.834 -0.625 0.338 RESID 20 (L): -2.924 0.132 -0.960 0.337 0.132 -0.220 RESID 21 (V): 0.693 -0.464 0.993 1.073 0.540 0.597 RESID 22 (V): 0.727 -0.695 1.121 2.065 -1.022 0.310 RESID 23 (V): -4.467 -0.261 -1.036 1.433 1.243 0.261 RESID 24 (A): -1.174 0.209 -0.610 0.101 0.398 -0.417 RESID 25 (F): -3.990 -0.555 0.597 0.802 -1.658 0.270 RESID 26 (Y): -1.973 0.410 -1.292 -0.757 2.567 0.527 RESID 27 (A): -1.462 -0.081 1.280 -0.096 1.271 -1.451 RESID 28 (T): 0.515 -0.269 -0.161 -0.054 0.423 1.178 RESID 29 (W): -3.645 -0.152 -0.204 -2.166 1.027 -1.053 RESID 30 (C): 1.511 0.173 ----- -0.702 -2.073 -0.786 RESID 33 (C): ----- -0.016 1.078 2.795 1.840 ----- RESID 34 (K): 1.545 -0.002 1.291 1.118 0.429 0.549 RESID 35 (M): -2.370 -0.034 0.868 -0.669 -1.487 -0.064 RESID 36 (I): -4.885 0.467 -0.496 -1.847 1.817 0.017 RESID 37 (A): 1.612 0.129 ----- 0.429 -0.553 0.108 RESID 38 (P): ----- 0.021 1.447 0.220 -0.826 ----- RESID 39 (M): -1.358 -0.106 -0.063 -0.995 -0.124 -0.645 RESID 40 (I): -1.772 1.117 0.715 -0.632 -2.197 0.478 RESID 41 (E): -1.103 -0.188 1.335 -0.248 -0.791 -0.064 RESID 42 (K): 2.457 -0.001 0.746 0.073 -1.250 -0.269 RESID 43 (F): -0.474 -0.808 0.221 1.176 -0.460 0.930 RESID 44 (S): 2.450 -1.416 -0.559 -0.073 -1.094 0.084 RESID 45 (E): -1.106 0.091 0.268 -1.710 -0.020 -0.842 RESID 46 (Q): 1.703 -0.231 -1.222 -0.333 -0.779 0.032 RESID 47 (Y): 0.745 -0.137 ----- 2.154 0.266 -0.022 RESID 48 (P): ----- 0.072 0.172 0.282 -0.186 ----- RESID 49 (Q): 2.416 0.113 -0.704 0.014 0.179 1.267 RESID 50 (A): 5.198 0.374 -1.438 -0.697 0.819 0.683 RESID 51 (D): -1.443 0.699 -0.072 -1.198 1.692 -0.415 RESID 52 (F): 0.741 0.169 0.563 1.231 2.780 1.718 RESID 53 (Y): -1.604 -0.105 0.243 -0.810 2.956 1.057 RESID 54 (K): -3.390 0.102 -0.382 -1.607 -1.454 -0.545 RESID 55 (L): 2.059 -0.409 -1.219 1.335 -0.344 0.165 RESID 56 (D): 1.586 -1.016 0.726 -1.347 -1.649 0.036 RESID 57 (V): 1.762 -0.769 -0.309 -0.215 -0.778 -0.005 RESID 58 (D): 0.156 0.099 0.055 -0.787 -0.755 0.258 RESID 59 (E): 0.711 0.018 0.175 -0.119 0.611 -0.195 RESID 60 (L): 1.154 0.197 0.601 -1.260 -0.564 -0.633 RESID 61 (G): 0.456 ----- 0.930 1.568 ----- -0.613 RESID 62 (D): -2.315 -0.150 0.962 -0.684 -1.268 0.640 RESID 63 (V): 0.233 -0.309 2.004 -0.113 -0.285 -0.634 RESID 64 (A): 2.168 0.520 -1.199 0.713 -0.394 -0.478 RESID 65 (Q): 1.107 0.026 1.940 1.299 -0.146 0.643 RESID 66 (K): 0.898 0.075 -0.214 0.659 0.136 0.279 RESID 67 (N): 0.595 0.242 -2.320 1.375 1.802 -0.156 RESID 68 (E): 0.886 -0.146 1.367 0.072 -1.007 0.464 RESID 69 (V): 1.476 -0.408 1.305 1.695 -0.545 -0.026 RESID 70 (S): -2.515 -0.044 -2.232 -0.807 0.624 -0.046 RESID 71 (A): 1.513 0.011 -0.362 -0.313 1.324 -0.323 RESID 72 (M): 1.813 -0.285 ----- -0.587 0.025 0.336 RESID 73 (P): ----- 0.162 -0.150 0.562 1.233 ----- RESID 74 (T): -3.194 -0.034 -2.000 1.380 1.060 -1.420 RESID 75 (L): 5.314 -0.060 -0.412 -1.037 -0.215 0.109 RESID 76 (L): -1.396 -0.208 -1.370 -0.374 0.878 0.004 RESID 77 (L): -2.386 -0.294 -1.114 0.443 -0.265 -0.468 RESID 78 (F): -0.576 0.461 0.409 -0.639 0.028 0.356 RESID 79 (K): -2.902 -0.001 1.416 1.774 0.652 -0.445 RESID 80 (N): -0.552 -0.186 0.117 0.465 0.438 -0.354 RESID 81 (G): -1.234 ----- -0.221 -0.056 ----- -0.018 RESID 82 (K): -0.402 -0.184 -0.053 0.033 0.288 -0.031 RESID 83 (E): 5.638 0.431 0.224 -0.544 0.282 0.124 RESID 84 (V): 8.183 0.038 0.586 -0.822 -1.223 1.009 RESID 85 (A): -1.937 -0.151 -0.846 0.747 0.209 -0.051 RESID 86 (K): -3.895 -0.001 0.221 -0.253 0.872 -0.287 RESID 87 (V): 0.224 0.218 -0.505 0.276 -1.434 -0.037 RESID 88 (V): 9.227 -0.419 0.972 0.939 0.741 0.508 RESID 89 (G): 6.988 ----- -0.281 -1.858 ----- 0.831 RESID 90 (A): -2.147 -0.036 -2.008 -2.243 -0.717 0.068 RESID 91 (N): -4.945 -0.003 ----- 0.116 -1.591 -1.127 RESID 92 (P): ----- -0.196 ----- -4.556 ----- ----- RESID 93 (A): ----- -0.226 0.628 0.555 -0.165 ----- RESID 94 (A): -1.257 -0.143 0.914 -0.632 0.376 -1.209 RESID 95 (I): 1.717 -0.495 -0.833 4.043 1.564 -0.935 RESID 96 (K): -3.197 -0.492 -1.065 1.148 -0.073 0.685 RESID 97 (Q): -3.089 -0.175 0.144 0.467 0.263 -0.652 RESID 98 (A): -2.441 -0.057 0.075 -0.306 -0.047 0.108 RESID 99 (I): -0.482 -0.518 -1.165 2.653 2.240 -0.629 RESID 100 (A): -1.473 ----- 1.732 0.928 0.287 0.738 RESID 101 (A): -6.003 0.034 -1.098 -0.290 -0.150 0.032 RESID 102 (N): 1.236 0.239 -2.974 -0.253 3.666 -1.189 DATA CS_STAT_INFO N RMS: 3.080 ppm Count: 93 Average Difference: 0.162 +/- 3.093 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 101 Average Difference: 0.069 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 92 Average Difference: 0.054 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.180 ppm Count: 99 Average Difference: -0.042 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 1.213 ppm Count: 95 Average Difference: -0.168 +/- 1.208 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 93 Average Difference: 0.025 +/- 0.620 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.020 125.020 125.963 -0.943 RESID 2 (V): HA 4.078 4.078 4.109 -0.031 RESID 2 (V): C 175.261 175.261 175.976 -0.715 RESID 2 (V): CA 61.049 61.049 61.872 -0.823 RESID 2 (V): CB 32.667 32.667 32.540 0.127 RESID 2 (V): H 8.590 8.590 8.402 0.188 RESID 3 (T): N 125.759 125.759 124.355 1.404 RESID 3 (T): HA 4.138 4.138 4.414 -0.276 RESID 3 (T): C 173.129 173.129 173.216 -0.087 RESID 3 (T): CA 62.804 62.804 62.429 0.375 RESID 3 (T): CB 69.547 69.547 69.878 -0.331 RESID 3 (T): H 7.778 7.778 8.459 -0.681 RESID 4 (Q): N 127.746 127.746 124.543 3.203 RESID 4 (Q): HA 4.739 4.739 4.708 0.031 RESID 4 (Q): C 176.754 176.754 175.515 1.239 RESID 4 (Q): CA 54.435 54.435 55.597 -1.162 RESID 4 (Q): CB 29.530 29.530 29.939 -0.409 RESID 4 (Q): H 8.975 8.975 8.488 0.487 RESID 5 (F): N 126.242 126.242 124.582 1.660 RESID 5 (F): HA 4.817 4.817 4.888 -0.071 RESID 5 (F): C 176.102 176.102 176.308 -0.206 RESID 5 (F): CA 58.528 58.528 55.698 2.830 RESID 5 (F): CB 40.520 40.520 41.044 -0.524 RESID 5 (F): H 8.422 8.422 8.945 -0.523 RESID 6 (K): N 119.482 119.482 117.946 1.536 RESID 6 (K): HA 4.621 4.621 4.588 0.033 RESID 6 (K): C 176.994 176.994 175.828 1.166 RESID 6 (K): CA 56.015 56.015 55.824 0.191 RESID 6 (K): CB 34.132 34.132 35.684 -1.552 RESID 6 (K): H 9.822 9.822 9.557 0.265 RESID 7 (T): N 107.464 107.464 109.940 -2.476 RESID 7 (T): HA 4.597 4.597 4.623 -0.026 RESID 7 (T): C 173.921 173.921 174.448 -0.527 RESID 7 (T): CA 59.155 59.155 59.526 -0.371 RESID 7 (T): CB 72.660 72.660 72.461 0.199 RESID 7 (T): H 7.484 7.484 7.579 -0.095 RESID 8 (A): N 123.987 123.987 124.396 -0.409 RESID 8 (A): HA 3.709 3.709 4.090 -0.381 RESID 8 (A): C 179.409 179.409 179.096 0.313 RESID 8 (A): CA 55.002 55.002 54.529 0.473 RESID 8 (A): CB 18.090 18.090 17.985 0.105 RESID 8 (A): H 9.031 9.031 8.833 0.198 RESID 9 (S): N 112.387 112.387 114.647 -2.260 RESID 9 (S): HA 4.127 4.127 4.016 0.111 RESID 9 (S): C 177.070 177.070 176.896 0.174 RESID 9 (S): CA 61.109 61.109 61.942 -0.833 RESID 9 (S): CB 62.226 62.226 62.616 -0.390 RESID 9 (S): H 8.161 8.161 8.503 -0.342 RESID 10 (E): N 121.941 121.941 121.685 0.256 RESID 10 (E): HA 3.851 3.851 3.768 0.083 RESID 10 (E): C 178.776 178.776 178.137 0.639 RESID 10 (E): CA 58.683 58.683 58.701 -0.018 RESID 10 (E): CB 31.004 31.004 29.117 1.887 RESID 10 (E): H 7.522 7.522 7.337 0.185 RESID 11 (F): N 120.541 120.541 119.617 0.924 RESID 11 (F): HA 2.846 2.846 3.129 -0.283 RESID 11 (F): C 174.944 174.944 176.831 -1.887 RESID 11 (F): CA 60.707 60.707 60.715 -0.008 RESID 11 (F): CB 37.738 37.738 38.945 -1.207 RESID 11 (F): H 6.624 6.624 7.191 -0.567 RESID 12 (D): N 117.847 117.847 118.843 -0.996 RESID 12 (D): HA 3.831 3.831 4.154 -0.323 RESID 12 (D): C 178.767 178.767 178.549 0.218 RESID 12 (D): CA 57.218 57.218 57.502 -0.284 RESID 12 (D): CB 40.299 40.299 40.647 -0.348 RESID 12 (D): H 7.637 7.637 8.335 -0.698 RESID 13 (S): N 111.904 111.904 115.632 -3.728 RESID 13 (S): HA 4.034 4.034 4.081 -0.047 RESID 13 (S): C 176.341 176.341 175.705 0.636 RESID 13 (S): CA 60.857 60.857 61.108 -0.251 RESID 13 (S): CB 63.144 63.144 63.225 -0.081 RESID 13 (S): H 7.539 7.539 8.190 -0.651 RESID 14 (A): N 123.793 123.793 121.647 2.146 RESID 14 (A): HA 4.027 4.027 4.003 0.024 RESID 14 (A): C 180.358 180.358 179.907 0.451 RESID 14 (A): CA 54.840 54.840 54.123 0.717 RESID 14 (A): CB 18.826 18.826 18.521 0.305 RESID 14 (A): H 7.647 7.647 7.208 0.439 RESID 15 (I): N 106.782 106.782 119.489 -12.707 RESID 15 (I): HA 3.720 3.720 3.620 0.100 RESID 15 (I): C 176.012 176.012 177.939 -1.927 RESID 15 (I): CA 63.495 63.495 62.098 1.397 RESID 15 (I): CB 37.795 37.795 36.057 1.738 RESID 15 (I): H 7.146 7.146 7.703 -0.557 RESID 16 (A): N 122.248 122.248 119.071 3.177 RESID 16 (A): HA 4.031 4.031 4.257 -0.226 RESID 16 (A): C 177.072 177.072 177.369 -0.297 RESID 16 (A): CA 51.750 51.750 52.405 -0.655 RESID 16 (A): CB 18.370 18.370 18.343 0.027 RESID 16 (A): H 6.627 6.627 7.551 -0.924 RESID 17 (Q): N 115.254 115.254 119.120 -3.866 RESID 17 (Q): HA 4.219 4.219 4.306 -0.087 RESID 17 (Q): CA 55.898 55.898 55.390 0.508 RESID 17 (Q): CB 33.964 33.964 29.754 4.210 RESID 17 (Q): H 7.136 7.136 7.350 -0.214 RESID 18 (D): N 122.840 122.840 125.702 -2.862 RESID 18 (D): HA 4.532 4.532 4.569 -0.037 RESID 18 (D): C 175.348 175.348 175.038 0.310 RESID 18 (D): CA 53.510 53.510 54.650 -1.140 RESID 18 (D): CB 39.050 39.050 39.218 -0.168 RESID 18 (D): H 8.644 8.644 8.810 -0.166 RESID 19 (K): N 118.503 118.503 114.770 3.733 RESID 19 (K): HA 4.383 4.383 4.473 -0.090 RESID 19 (K): C 173.289 173.289 174.621 -1.332 RESID 19 (K): CA 54.721 54.721 54.398 0.323 RESID 19 (K): CB 34.216 34.216 34.793 -0.577 RESID 19 (K): H 7.939 7.939 7.735 0.204 RESID 20 (L): N 120.813 120.813 123.689 -2.876 RESID 20 (L): HA 4.709 4.709 4.820 -0.111 RESID 20 (L): C 174.429 174.429 175.885 -1.456 RESID 20 (L): CA 55.787 55.787 55.273 0.514 RESID 20 (L): CB 41.561 41.561 41.713 -0.152 RESID 20 (L): H 8.625 8.625 8.739 -0.114 RESID 21 (V): N 128.813 128.813 128.438 0.375 RESID 21 (V): HA 4.265 4.265 4.269 -0.004 RESID 21 (V): C 174.618 174.618 174.873 -0.255 RESID 21 (V): CA 61.583 61.583 61.628 -0.045 RESID 21 (V): CB 34.577 34.577 32.221 2.356 RESID 21 (V): H 9.251 9.251 9.299 -0.048 RESID 22 (V): N 130.243 130.243 129.642 0.601 RESID 22 (V): HA 4.263 4.263 4.288 -0.025 RESID 22 (V): C 174.802 174.802 174.563 0.239 RESID 22 (V): CA 61.642 61.642 62.158 -0.516 RESID 22 (V): CB 32.824 32.824 31.784 1.040 RESID 22 (V): H 8.969 8.969 9.224 -0.255 RESID 23 (V): N 125.526 125.526 129.039 -3.513 RESID 23 (V): HA 4.652 4.652 4.756 -0.104 RESID 23 (V): C 174.086 174.086 174.662 -0.576 RESID 23 (V): CA 61.783 61.783 60.951 0.832 RESID 23 (V): CB 34.424 34.424 33.548 0.876 RESID 23 (V): H 9.555 9.555 8.818 0.737 RESID 24 (A): N 130.468 130.468 131.127 -0.659 RESID 24 (A): HA 5.003 5.003 4.927 0.076 RESID 24 (A): C 175.093 175.093 175.911 -0.818 RESID 24 (A): CA 51.109 51.109 50.862 0.247 RESID 24 (A): CB 19.543 19.543 19.592 -0.049 RESID 24 (A): H 9.004 9.004 9.328 -0.324 RESID 25 (F): N 124.289 124.289 126.037 -1.748 RESID 25 (F): HA 5.019 5.019 5.430 -0.411 RESID 25 (F): C 174.794 174.794 174.745 0.049 RESID 25 (F): CA 57.620 57.620 55.774 1.846 RESID 25 (F): CB 39.765 39.765 41.212 -1.447 RESID 25 (F): H 9.455 9.455 9.152 0.303 RESID 26 (Y): N 120.967 120.967 120.450 0.517 RESID 26 (Y): HA 5.351 5.351 4.873 0.478 RESID 26 (Y): C 171.352 171.352 172.746 -1.394 RESID 26 (Y): CA 54.831 54.831 55.867 -1.036 RESID 26 (Y): CB 42.934 42.934 40.408 2.526 RESID 26 (Y): H 8.908 8.908 8.412 0.496 RESID 27 (A): N 119.133 119.133 120.926 -1.793 RESID 27 (A): HA 4.559 4.559 5.503 -0.944 RESID 27 (A): C 179.092 179.092 178.253 0.839 RESID 27 (A): CA 50.154 50.154 49.473 0.681 RESID 27 (A): CB 21.950 21.950 21.226 0.724 RESID 27 (A): H 6.962 6.962 8.358 -1.396 RESID 28 (T): N 116.784 116.784 116.654 0.130 RESID 28 (T): HA 3.867 3.867 4.157 -0.290 RESID 28 (T): C 174.957 174.957 175.421 -0.464 RESID 28 (T): CA 64.820 64.820 64.350 0.470 RESID 28 (T): CB 69.197 69.197 69.119 0.078 RESID 28 (T): H 10.053 10.053 9.392 0.661 RESID 29 (W): N 114.763 114.763 118.257 -3.494 RESID 29 (W): HA 4.522 4.522 4.757 -0.235 RESID 29 (W): C 175.478 175.478 176.000 -0.522 RESID 29 (W): CA 53.505 53.505 55.136 -1.631 RESID 29 (W): CB 29.344 29.344 28.707 0.637 RESID 29 (W): H 6.495 6.495 7.383 -0.888 RESID 30 (C): N 122.729 122.729 120.506 2.223 RESID 30 (C): HA 4.491 4.491 4.388 0.103 RESID 30 (C): CA 58.502 58.502 58.527 -0.025 RESID 30 (C): CB 27.648 27.648 29.774 -2.126 RESID 30 (C): H 6.484 6.484 7.271 -0.787 RESID 33 (C): HA 3.960 3.960 4.086 -0.126 RESID 33 (C): C 176.605 176.605 176.071 0.534 RESID 33 (C): CA 63.563 63.563 61.023 2.540 RESID 33 (C): CB 28.227 28.227 26.839 1.388 RESID 34 (K): N 120.638 120.638 120.659 -0.021 RESID 34 (K): HA 3.922 3.922 3.920 0.002 RESID 34 (K): C 178.623 178.623 177.287 1.336 RESID 34 (K): CA 59.122 59.122 57.764 1.358 RESID 34 (K): CB 32.187 32.187 31.638 0.549 RESID 34 (K): H 7.828 7.828 7.348 0.480 RESID 35 (M): N 115.754 115.754 117.520 -1.766 RESID 35 (M): HA 4.230 4.230 4.281 -0.051 RESID 35 (M): C 177.927 177.927 177.305 0.622 RESID 35 (M): CA 56.931 56.931 57.845 -0.914 RESID 35 (M): CB 32.038 32.038 33.159 -1.121 RESID 35 (M): H 7.612 7.612 7.632 -0.020 RESID 36 (I): N 114.905 114.905 119.645 -4.740 RESID 36 (I): HA 4.252 4.252 3.820 0.432 RESID 36 (I): C 176.681 176.681 177.294 -0.613 RESID 36 (I): CA 60.143 60.143 62.022 -1.879 RESID 36 (I): CB 38.885 38.885 37.038 1.847 RESID 36 (I): H 7.399 7.399 7.519 -0.120 RESID 37 (A): N 125.154 125.154 123.771 1.383 RESID 37 (A): HA 4.079 4.079 3.887 0.192 RESID 37 (A): CA 57.071 57.071 56.970 0.101 RESID 37 (A): CB 15.458 15.458 15.951 -0.493 RESID 37 (A): H 7.587 7.587 7.480 0.107 RESID 38 (P): HA 4.239 4.239 4.237 0.002 RESID 38 (P): C 179.456 179.456 177.997 1.459 RESID 38 (P): CA 65.187 65.187 64.881 0.306 RESID 38 (P): CB 30.763 30.763 31.697 -0.934 RESID 39 (M): N 117.231 117.231 118.471 -1.240 RESID 39 (M): HA 3.854 3.854 4.016 -0.162 RESID 39 (M): C 177.388 177.388 177.473 -0.085 RESID 39 (M): CA 57.916 57.916 59.169 -1.253 RESID 39 (M): CB 32.238 32.238 32.419 -0.180 RESID 39 (M): H 7.051 7.051 7.639 -0.588 RESID 40 (I): N 117.419 117.419 118.753 -1.334 RESID 40 (I): HA 3.675 3.675 2.081 1.594 RESID 40 (I): C 177.699 177.699 177.080 0.619 RESID 40 (I): CA 63.669 63.669 64.325 -0.656 RESID 40 (I): CB 35.771 35.771 37.736 -1.965 RESID 40 (I): H 7.825 7.825 7.216 0.609 RESID 41 (E): N 119.014 119.014 119.329 -0.315 RESID 41 (E): HA 3.586 3.586 3.819 -0.233 RESID 41 (E): C 180.065 180.065 178.536 1.529 RESID 41 (E): CA 59.407 59.407 59.178 0.229 RESID 41 (E): CB 28.474 28.474 29.365 -0.891 RESID 41 (E): H 7.475 7.475 7.448 0.027 RESID 42 (K): N 120.988 120.988 119.647 1.341 RESID 42 (K): HA 3.917 3.917 4.037 -0.120 RESID 42 (K): C 179.895 179.895 178.884 1.011 RESID 42 (K): CA 59.034 59.034 57.949 1.085 RESID 42 (K): CB 30.845 30.845 31.773 -0.928 RESID 42 (K): H 7.402 7.402 7.486 -0.084 RESID 43 (F): N 118.946 118.946 119.132 -0.186 RESID 43 (F): HA 3.164 3.164 3.917 -0.753 RESID 43 (F): C 177.806 177.806 177.565 0.241 RESID 43 (F): CA 60.022 60.022 58.836 1.186 RESID 43 (F): CB 37.420 37.420 37.809 -0.389 RESID 43 (F): H 8.270 8.270 7.616 0.654 RESID 44 (S): N 116.035 116.035 112.245 3.790 RESID 44 (S): HA 2.873 2.873 4.381 -1.508 RESID 44 (S): C 175.522 175.522 175.713 -0.191 RESID 44 (S): CA 60.173 60.173 60.120 0.053 RESID 44 (S): CB 61.911 61.911 63.082 -1.171 RESID 44 (S): H 7.763 7.763 7.681 0.082 RESID 45 (E): N 120.563 120.563 120.927 -0.364 RESID 45 (E): HA 4.059 4.059 3.991 0.068 RESID 45 (E): C 177.798 177.798 177.782 0.016 RESID 45 (E): CA 57.303 57.303 58.928 -1.625 RESID 45 (E): CB 29.637 29.637 29.680 -0.043 RESID 45 (E): H 6.888 6.888 7.492 -0.604 RESID 46 (Q): N 118.400 118.400 116.469 1.931 RESID 46 (Q): HA 3.927 3.927 4.194 -0.267 RESID 46 (Q): C 175.422 175.422 176.527 -1.105 RESID 46 (Q): CA 57.033 57.033 56.931 0.102 RESID 46 (Q): CB 29.690 29.690 30.273 -0.582 RESID 46 (Q): H 7.451 7.451 7.482 -0.031 RESID 47 (Y): N 115.979 115.979 115.738 0.241 RESID 47 (Y): HA 4.983 4.983 5.105 -0.122 RESID 47 (Y): CA 56.084 56.084 53.992 2.092 RESID 47 (Y): CB 38.074 38.074 38.186 -0.112 RESID 47 (Y): H 7.433 7.433 7.601 -0.168 RESID 48 (P): HA 4.711 4.711 4.612 0.099 RESID 48 (P): C 177.453 177.453 177.346 0.107 RESID 48 (P): CA 64.294 64.294 63.733 0.562 RESID 48 (P): CB 31.870 31.870 31.990 -0.120 RESID 49 (Q): N 119.035 119.035 118.495 0.540 RESID 49 (Q): HA 4.360 4.360 4.225 0.135 RESID 49 (Q): C 174.990 174.990 175.342 -0.352 RESID 49 (Q): CA 56.460 56.460 57.029 -0.569 RESID 49 (Q): CB 27.779 27.779 28.811 -1.032 RESID 49 (Q): H 9.617 9.617 8.380 1.237 RESID 50 (A): N 127.008 127.008 121.002 6.006 RESID 50 (A): HA 5.047 5.047 4.569 0.478 RESID 50 (A): C 175.173 175.173 176.518 -1.345 RESID 50 (A): CA 50.049 50.049 50.917 -0.868 RESID 50 (A): CB 22.166 22.166 21.433 0.734 RESID 50 (A): H 8.170 8.170 7.357 0.813 RESID 51 (D): N 120.039 120.039 120.569 -0.530 RESID 51 (D): HA 5.105 5.105 4.339 0.766 RESID 51 (D): C 174.707 174.707 174.686 0.021 RESID 51 (D): CA 53.004 53.004 53.857 -0.853 RESID 51 (D): CB 44.273 44.273 43.300 0.973 RESID 51 (D): H 8.411 8.411 8.457 -0.046 RESID 52 (F): N 120.670 120.670 119.064 1.606 RESID 52 (F): HA 5.179 5.179 5.158 0.021 RESID 52 (F): C 174.633 174.633 173.906 0.727 RESID 52 (F): CA 56.712 56.712 55.229 1.483 RESID 52 (F): CB 41.874 41.874 39.660 2.213 RESID 52 (F): H 8.943 8.943 6.984 1.959 RESID 53 (Y): N 120.949 120.949 122.375 -1.426 RESID 53 (Y): HA 5.477 5.477 5.513 -0.036 RESID 53 (Y): C 174.507 174.507 175.024 -0.517 RESID 53 (Y): CA 55.713 55.713 56.459 -0.746 RESID 53 (Y): CB 45.842 45.842 43.102 2.740 RESID 53 (Y): H 9.336 9.336 9.258 0.078 RESID 54 (K): N 115.771 115.771 119.394 -3.623 RESID 54 (K): HA 5.499 5.499 5.349 0.150 RESID 54 (K): C 173.200 173.200 173.969 -0.769 RESID 54 (K): CA 53.495 53.495 55.164 -1.669 RESID 54 (K): CB 35.956 35.956 37.728 -1.772 RESID 54 (K): H 8.451 8.451 8.888 -0.437 RESID 55 (L): N 123.037 123.037 120.680 2.357 RESID 55 (L): HA 4.471 4.471 5.325 -0.854 RESID 55 (L): C 172.053 172.053 173.153 -1.100 RESID 55 (L): CA 55.386 55.386 53.511 1.875 RESID 55 (L): CB 45.813 45.813 46.603 -0.790 RESID 55 (L): H 8.783 8.783 8.565 0.218 RESID 56 (D): N 126.250 126.250 123.070 3.180 RESID 56 (D): HA 4.157 4.157 5.033 -0.876 RESID 56 (D): C 178.219 178.219 177.123 1.096 RESID 56 (D): CA 52.242 52.242 51.715 0.527 RESID 56 (D): CB 40.748 40.748 41.923 -1.175 RESID 56 (D): H 8.580 8.580 8.090 0.490 RESID 57 (V): N 123.015 123.015 127.160 -4.145 RESID 57 (V): HA 3.416 3.416 3.888 -0.472 RESID 57 (V): C 175.672 175.672 177.217 -1.545 RESID 57 (V): CA 64.696 64.696 65.603 -0.908 RESID 57 (V): CB 31.003 31.003 31.898 -0.895 RESID 57 (V): H 8.767 8.767 8.832 -0.065 RESID 58 (D): N 118.536 118.536 117.530 1.006 RESID 58 (D): HA 4.695 4.695 4.596 0.099 RESID 58 (D): C 177.541 177.541 176.945 0.596 RESID 58 (D): CA 56.159 56.159 56.753 -0.594 RESID 58 (D): CB 40.470 40.470 41.258 -0.788 RESID 58 (D): H 8.653 8.653 8.213 0.440 RESID 59 (E): N 119.610 119.610 118.136 1.474 RESID 59 (E): HA 4.353 4.353 4.359 -0.006 RESID 59 (E): C 177.106 177.106 177.130 -0.024 RESID 59 (E): CA 57.369 57.369 57.657 -0.288 RESID 59 (E): CB 31.700 31.700 31.202 0.498 RESID 59 (E): H 7.596 7.596 7.685 -0.089 RESID 60 (L): N 121.513 121.513 121.390 0.123 RESID 60 (L): HA 4.912 4.912 4.740 0.172 RESID 60 (L): C 177.050 177.050 176.747 0.303 RESID 60 (L): CA 52.364 52.364 52.989 -0.625 RESID 60 (L): CB 41.622 41.622 40.008 1.614 RESID 60 (L): H 7.689 7.689 8.416 -0.727 RESID 61 (G): N 111.170 111.170 110.068 1.102 RESID 61 (G): C 176.313 176.313 175.644 0.669 RESID 61 (G): CA 48.223 48.223 47.309 0.915 RESID 61 (G): H 8.218 8.218 8.487 -0.269 RESID 62 (D): N 119.711 119.711 120.412 -0.701 RESID 62 (D): HA 4.318 4.318 4.400 -0.082 RESID 62 (D): C 178.935 178.935 178.057 0.878 RESID 62 (D): CA 56.679 56.679 56.159 0.520 RESID 62 (D): CB 39.263 39.263 40.408 -1.145 RESID 62 (D): H 9.141 9.141 8.514 0.627 RESID 63 (V): N 120.511 120.511 119.730 0.781 RESID 63 (V): HA 3.323 3.323 3.569 -0.246 RESID 63 (V): C 179.266 179.266 177.582 1.684 RESID 63 (V): CA 65.394 65.394 65.986 -0.592 RESID 63 (V): CB 31.292 31.292 31.792 -0.500 RESID 63 (V): H 7.275 7.275 7.711 -0.436 RESID 64 (A): N 122.711 122.711 120.645 2.066 RESID 64 (A): HA 3.790 3.790 3.942 -0.152 RESID 64 (A): C 178.540 178.540 179.741 -1.201 RESID 64 (A): CA 55.885 55.885 55.329 0.556 RESID 64 (A): CB 17.817 17.817 18.322 -0.505 RESID 64 (A): H 7.264 7.264 7.736 -0.472 RESID 65 (Q): N 117.988 117.988 116.756 1.232 RESID 65 (Q): HA 4.057 4.057 3.999 0.058 RESID 65 (Q): C 180.544 180.544 178.471 2.073 RESID 65 (Q): CA 59.009 59.009 58.175 0.834 RESID 65 (Q): CB 28.301 28.301 28.794 -0.493 RESID 65 (Q): H 8.344 8.344 7.799 0.545 RESID 66 (K): N 120.050 120.050 118.384 1.666 RESID 66 (K): HA 4.054 4.054 4.031 0.023 RESID 66 (K): C 176.954 176.954 177.195 -0.241 RESID 66 (K): CA 58.817 58.817 58.238 0.579 RESID 66 (K): CB 32.179 32.179 32.038 0.140 RESID 66 (K): H 7.971 7.971 7.835 0.136 RESID 67 (N): N 114.553 114.553 114.490 0.063 RESID 67 (N): HA 4.776 4.776 4.502 0.274 RESID 67 (N): C 171.614 171.614 174.483 -2.869 RESID 67 (N): CA 54.080 54.080 52.797 1.283 RESID 67 (N): CB 40.109 40.109 39.481 0.628 RESID 67 (N): H 7.064 7.064 7.326 -0.262 RESID 68 (E): N 114.491 114.491 116.046 -1.555 RESID 68 (E): HA 3.741 3.741 3.964 -0.223 RESID 68 (E): C 175.660 175.660 174.288 1.372 RESID 68 (E): CA 57.006 57.006 57.231 -0.225 RESID 68 (E): CB 26.972 26.972 29.168 -2.196 RESID 68 (E): H 7.755 7.755 7.816 -0.061 RESID 69 (V): N 120.375 120.375 119.374 1.001 RESID 69 (V): HA 3.904 3.904 4.351 -0.447 RESID 69 (V): C 175.415 175.415 174.177 1.238 RESID 69 (V): CA 62.870 62.870 61.647 1.224 RESID 69 (V): CB 30.914 30.914 31.993 -1.079 RESID 69 (V): H 7.787 7.787 8.227 -0.440 RESID 70 (S): N 121.558 121.558 122.907 -1.349 RESID 70 (S): HA 4.488 4.488 4.644 -0.156 RESID 70 (S): C 172.616 172.616 173.786 -1.170 RESID 70 (S): CA 57.728 57.728 57.650 0.078 RESID 70 (S): CB 64.713 64.713 64.166 0.547 RESID 70 (S): H 8.565 8.565 8.651 -0.086 RESID 71 (A): N 125.848 125.848 124.079 1.769 RESID 71 (A): HA 4.579 4.579 4.719 -0.140 RESID 71 (A): C 175.531 175.531 175.886 -0.355 RESID 71 (A): CA 51.492 51.492 51.515 -0.023 RESID 71 (A): CB 21.362 21.362 21.092 0.270 RESID 71 (A): H 7.861 7.861 7.589 0.272 RESID 72 (M): N 118.991 118.991 121.263 -2.272 RESID 72 (M): HA 4.879 4.879 4.933 -0.054 RESID 72 (M): CA 51.907 51.907 52.157 -0.251 RESID 72 (M): CB 35.595 35.595 34.388 1.207 RESID 72 (M): H 8.553 8.553 8.575 -0.022 RESID 73 (P): HA 5.006 5.006 4.969 0.037 RESID 73 (P): C 176.015 176.015 176.121 -0.106 RESID 73 (P): CA 63.029 63.029 62.009 1.020 RESID 73 (P): CB 34.365 34.365 33.650 0.715 RESID 74 (T): N 114.577 114.577 116.224 -1.647 RESID 74 (T): HA 5.013 5.013 4.964 0.049 RESID 74 (T): C 171.538 171.538 173.217 -1.679 RESID 74 (T): CA 63.556 63.556 62.203 1.353 RESID 74 (T): CB 73.238 73.238 72.012 1.226 RESID 74 (T): H 7.772 7.772 9.143 -1.371 RESID 75 (L): N 131.086 131.086 127.442 3.644 RESID 75 (L): HA 5.486 5.486 5.258 0.228 RESID 75 (L): C 174.827 174.827 175.376 -0.549 RESID 75 (L): CA 53.322 53.322 54.398 -1.076 RESID 75 (L): CB 44.149 44.149 43.542 0.607 RESID 75 (L): H 9.517 9.517 9.361 0.156 RESID 76 (L): N 123.573 123.573 125.536 -1.963 RESID 76 (L): HA 4.903 4.903 4.821 0.082 RESID 76 (L): C 174.229 174.229 175.138 -0.909 RESID 76 (L): CA 53.487 53.487 53.937 -0.450 RESID 76 (L): CB 46.070 46.070 44.907 1.163 RESID 76 (L): H 9.214 9.214 9.227 -0.013 RESID 77 (L): N 123.032 123.032 125.389 -2.357 RESID 77 (L): HA 5.248 5.248 5.571 -0.323 RESID 77 (L): C 174.961 174.961 175.923 -0.962 RESID 77 (L): CA 54.729 54.729 53.561 1.168 RESID 77 (L): CB 42.691 42.691 42.903 -0.212 RESID 77 (L): H 8.189 8.189 9.169 -0.980 RESID 78 (F): N 121.929 121.929 122.558 -0.629 RESID 78 (F): HA 5.397 5.397 4.814 0.583 RESID 78 (F): C 174.427 174.427 174.157 0.270 RESID 78 (F): CA 56.381 56.381 56.931 -0.549 RESID 78 (F): CB 44.318 44.318 44.178 0.140 RESID 78 (F): H 9.748 9.748 9.071 0.677 RESID 79 (K): N 117.221 117.221 120.305 -3.084 RESID 79 (K): HA 4.813 4.813 5.268 -0.455 RESID 79 (K): C 177.709 177.709 176.249 1.460 RESID 79 (K): CA 57.422 57.422 55.398 2.024 RESID 79 (K): CB 36.270 36.270 35.579 0.691 RESID 79 (K): H 8.741 8.741 9.303 -0.562 RESID 80 (N): N 125.563 125.563 124.786 0.777 RESID 80 (N): HA 4.305 4.305 4.373 -0.068 RESID 80 (N): C 175.395 175.395 175.578 -0.183 RESID 80 (N): CA 54.469 54.469 53.778 0.691 RESID 80 (N): CB 37.671 37.671 36.082 1.589 RESID 80 (N): H 8.890 8.890 9.026 -0.136 RESID 81 (G): N 102.976 102.976 103.203 -0.227 RESID 81 (G): C 173.223 173.223 174.062 -0.839 RESID 81 (G): CA 45.645 45.645 45.398 0.247 RESID 81 (G): H 8.640 8.640 8.829 -0.189 RESID 82 (K): N 119.280 119.280 119.837 -0.557 RESID 82 (K): HA 4.723 4.723 4.701 0.022 RESID 82 (K): C 174.897 174.897 175.286 -0.389 RESID 82 (K): CA 54.355 54.355 54.185 0.170 RESID 82 (K): CB 35.327 35.327 35.627 -0.300 RESID 82 (K): H 7.583 7.583 7.801 -0.218 RESID 83 (E): N 125.460 125.460 120.231 5.229 RESID 83 (E): HA 3.859 3.859 3.567 0.292 RESID 83 (E): C 177.249 177.249 177.145 0.104 RESID 83 (E): CA 56.959 56.959 57.482 -0.523 RESID 83 (E): CB 30.512 30.512 30.201 0.311 RESID 83 (E): H 8.818 8.818 8.680 0.138 RESID 84 (V): N 121.989 121.989 113.707 8.282 RESID 84 (V): HA 4.422 4.422 4.407 0.015 RESID 84 (V): C 175.625 175.625 175.069 0.556 RESID 84 (V): CA 61.083 61.083 62.038 -0.955 RESID 84 (V): CB 33.091 33.091 34.549 -1.458 RESID 84 (V): H 9.281 9.281 8.041 1.240 RESID 85 (A): N 121.284 121.284 122.697 -1.413 RESID 85 (A): HA 4.399 4.399 4.563 -0.164 RESID 85 (A): C 173.805 173.805 174.644 -0.839 RESID 85 (A): CA 52.656 52.656 52.362 0.294 RESID 85 (A): CB 21.987 21.987 21.102 0.885 RESID 85 (A): H 7.564 7.564 7.425 0.139 RESID 86 (K): N 119.558 119.558 120.564 -1.006 RESID 86 (K): HA 4.946 4.946 5.468 -0.522 RESID 86 (K): C 174.999 174.999 174.822 0.177 RESID 86 (K): CA 55.339 55.339 55.074 0.265 RESID 86 (K): CB 35.605 35.605 35.569 0.036 RESID 86 (K): H 8.000 8.000 8.175 -0.175 RESID 87 (V): N 126.118 126.118 124.206 1.912 RESID 87 (V): HA 4.703 4.703 4.433 0.270 RESID 87 (V): C 174.516 174.516 175.108 -0.592 RESID 87 (V): CA 61.379 61.379 61.686 -0.307 RESID 87 (V): CB 34.187 34.187 35.341 -1.154 RESID 87 (V): H 9.198 9.198 9.168 0.030 RESID 88 (V): N 128.549 128.549 122.762 5.787 RESID 88 (V): HA 4.454 4.454 4.676 -0.222 RESID 88 (V): C 176.142 176.142 175.536 0.606 RESID 88 (V): CA 61.982 61.982 60.752 1.230 RESID 88 (V): CB 32.641 32.641 30.245 2.396 RESID 88 (V): H 9.031 9.031 8.484 0.547 RESID 89 (G): N 114.516 114.516 108.948 5.568 RESID 89 (G): C 173.063 173.063 173.337 -0.274 RESID 89 (G): CA 43.506 43.506 44.981 -1.475 RESID 89 (G): H 8.379 8.379 7.507 0.872 RESID 90 (A): N 122.292 122.292 124.241 -1.949 RESID 90 (A): HA 4.195 4.195 4.221 -0.026 RESID 90 (A): C 174.897 174.897 176.860 -1.963 RESID 90 (A): CA 50.439 50.439 52.775 -2.336 RESID 90 (A): CB 17.881 17.881 18.939 -1.058 RESID 90 (A): H 8.592 8.592 8.522 0.070 RESID 91 (N): N 120.220 120.220 125.338 -5.118 RESID 91 (N): HA 5.111 5.111 5.101 0.010 RESID 91 (N): CA 50.012 50.012 49.883 0.129 RESID 91 (N): CB 38.978 38.978 40.325 -1.347 RESID 91 (N): H 7.386 7.386 8.684 -1.298 RESID 92 (P): HA 4.028 4.028 4.177 -0.149 RESID 92 (P): CA 62.097 62.097 66.566 -4.469 RESID 93 (A): HA 4.095 4.095 4.203 -0.108 RESID 93 (A): C 180.205 180.205 179.357 0.848 RESID 93 (A): CA 55.166 55.166 54.540 0.626 RESID 93 (A): CB 17.981 17.981 17.762 0.219 RESID 94 (A): N 120.499 120.499 122.620 -2.121 RESID 94 (A): HA 4.061 4.061 4.190 -0.129 RESID 94 (A): C 180.917 180.917 179.954 0.963 RESID 94 (A): CA 54.260 54.260 54.922 -0.662 RESID 94 (A): CB 18.798 18.798 18.424 0.374 RESID 94 (A): H 7.223 7.223 8.369 -1.146 RESID 95 (I): N 119.397 119.397 117.289 2.108 RESID 95 (I): HA 3.352 3.352 3.775 -0.423 RESID 95 (I): C 176.217 176.217 177.510 -1.293 RESID 95 (I): CA 65.953 65.953 62.220 3.733 RESID 95 (I): CB 38.380 38.380 36.768 1.612 RESID 95 (I): H 7.772 7.772 8.723 -0.951 RESID 96 (K): N 118.919 118.919 121.520 -2.601 RESID 96 (K): HA 3.017 3.017 3.670 -0.653 RESID 96 (K): C 177.824 177.824 179.506 -1.682 RESID 96 (K): CA 60.626 60.626 59.400 1.226 RESID 96 (K): CB 32.165 32.165 32.115 0.049 RESID 96 (K): H 8.112 8.112 7.509 0.603 RESID 97 (Q): N 115.480 115.480 117.666 -2.186 RESID 97 (Q): HA 3.852 3.852 4.034 -0.182 RESID 97 (Q): C 178.014 178.014 178.223 -0.209 RESID 97 (Q): CA 58.583 58.583 58.028 0.555 RESID 97 (Q): CB 28.344 28.344 27.933 0.411 RESID 97 (Q): H 7.686 7.686 8.294 -0.608 RESID 98 (A): N 120.911 120.911 123.553 -2.642 RESID 98 (A): HA 3.930 3.930 3.982 -0.052 RESID 98 (A): C 179.544 179.544 179.563 -0.019 RESID 98 (A): CA 54.749 54.749 55.134 -0.385 RESID 98 (A): CB 17.915 17.915 17.975 -0.060 RESID 98 (A): H 7.446 7.446 7.414 0.032 RESID 99 (I): N 117.780 117.780 118.260 -0.480 RESID 99 (I): HA 3.047 3.047 3.594 -0.547 RESID 99 (I): C 177.087 177.087 178.289 -1.202 RESID 99 (I): CA 65.459 65.459 62.771 2.688 RESID 99 (I): CB 38.132 38.132 35.960 2.172 RESID 99 (I): H 7.735 7.735 8.114 -0.379 RESID 100 (A): N 119.516 119.516 121.345 -1.829 RESID 100 (A): C 180.431 180.431 178.942 1.489 RESID 100 (A): CA 55.245 55.245 54.279 0.966 RESID 100 (A): CB 18.293 18.293 18.122 0.171 RESID 100 (A): H 8.214 8.214 7.406 0.808 RESID 101 (A): N 115.674 115.674 120.391 -4.717 RESID 101 (A): HA 4.070 4.070 3.966 0.104 RESID 101 (A): C 178.213 178.213 179.256 -1.043 RESID 101 (A): CA 53.884 53.884 53.864 0.020 RESID 101 (A): CB 19.043 19.043 19.253 -0.210 RESID 101 (A): H 7.619 7.619 7.727 -0.108 RESID 102 (N): N 115.986 115.986 114.134 1.852 RESID 102 (N): HA 4.784 4.784 4.595 0.189 RESID 102 (N): C 172.740 172.740 175.536 -2.796 RESID 102 (N): CA 54.300 54.300 54.105 0.195 RESID 102 (N): CB 42.889 42.889 39.722 3.167 RESID 102 (N): H 7.116 7.116 8.444 -1.328 N HA C CA CB H RESID 3 (T): 1.404 -0.276 -0.087 0.375 -0.331 -0.681 RESID 4 (Q): 3.203 0.031 1.239 -1.162 -0.409 0.487 RESID 5 (F): 1.660 -0.071 -0.206 2.830 -0.524 -0.523 RESID 6 (K): 1.536 0.033 1.166 0.191 -1.552 0.265 RESID 7 (T): -2.476 -0.026 -0.527 -0.371 0.199 -0.095 RESID 8 (A): -0.409 -0.381 0.313 0.473 0.105 0.198 RESID 9 (S): -2.260 0.111 0.174 -0.833 -0.390 -0.342 RESID 10 (E): 0.256 0.083 0.639 -0.018 1.887 0.185 RESID 11 (F): 0.924 -0.283 -1.887 -0.008 -1.207 -0.567 RESID 12 (D): -0.996 -0.323 0.218 -0.284 -0.348 -0.698 RESID 13 (S): -3.728 -0.047 0.636 -0.251 -0.081 -0.651 RESID 14 (A): 2.146 0.024 0.451 0.717 0.305 0.439 RESID 15 (I): -12.707 0.100 -1.927 1.397 1.738 -0.557 RESID 16 (A): 3.177 -0.226 -0.297 -0.655 0.027 -0.924 RESID 17 (Q): -3.866 -0.087 ----- 0.508 4.210 -0.214 RESID 18 (D): -2.862 -0.037 0.310 -1.140 -0.168 -0.166 RESID 19 (K): 3.733 -0.090 -1.332 0.323 -0.577 0.204 RESID 20 (L): -2.876 -0.111 -1.456 0.514 -0.152 -0.114 RESID 21 (V): 0.375 -0.004 -0.255 -0.045 2.356 -0.048 RESID 22 (V): 0.601 -0.025 0.239 -0.516 1.040 -0.255 RESID 23 (V): -3.513 -0.104 -0.576 0.832 0.876 0.737 RESID 24 (A): -0.659 0.076 -0.818 0.247 -0.049 -0.324 RESID 25 (F): -1.748 -0.411 0.049 1.846 -1.447 0.303 RESID 26 (Y): 0.517 0.478 -1.394 -1.036 2.526 0.496 RESID 27 (A): -1.793 -0.944 0.839 0.681 0.724 -1.396 RESID 28 (T): 0.130 -0.290 -0.464 0.470 0.078 0.661 RESID 29 (W): -3.494 -0.235 -0.522 -1.631 0.637 -0.888 RESID 30 (C): 2.223 0.103 ----- -0.025 -2.126 -0.787 RESID 33 (C): ----- -0.126 0.534 2.540 1.388 ----- RESID 34 (K): -0.021 0.002 1.336 1.358 0.549 0.480 RESID 35 (M): -1.766 -0.051 0.622 -0.914 -1.121 -0.020 RESID 36 (I): -4.740 0.432 -0.613 -1.879 1.847 -0.120 RESID 37 (A): 1.383 0.192 ----- 0.101 -0.493 0.107 RESID 38 (P): ----- 0.002 1.459 0.306 -0.934 ----- RESID 39 (M): -1.240 -0.162 -0.085 -1.253 -0.180 -0.588 RESID 40 (I): -1.334 1.594 0.619 -0.656 -1.965 0.609 RESID 41 (E): -0.315 -0.233 1.529 0.229 -0.891 0.027 RESID 42 (K): 1.341 -0.120 1.011 1.085 -0.928 -0.084 RESID 43 (F): -0.186 -0.753 0.241 1.186 -0.389 0.654 RESID 44 (S): 3.790 -1.508 -0.191 0.053 -1.171 0.082 RESID 45 (E): -0.364 0.068 0.016 -1.625 -0.043 -0.604 RESID 46 (Q): 1.931 -0.267 -1.105 0.102 -0.582 -0.031 RESID 47 (Y): 0.241 -0.122 ----- 2.092 -0.112 -0.168 RESID 48 (P): ----- 0.099 0.107 0.562 -0.120 ----- RESID 49 (Q): 0.540 0.135 -0.352 -0.569 -1.032 1.237 RESID 50 (A): 6.006 0.478 -1.345 -0.868 0.734 0.813 RESID 51 (D): -0.530 0.766 0.021 -0.853 0.973 -0.046 RESID 52 (F): 1.606 0.021 0.727 1.483 2.213 1.959 RESID 53 (Y): -1.426 -0.036 -0.517 -0.746 2.740 0.078 RESID 54 (K): -3.623 0.150 -0.769 -1.669 -1.772 -0.437 RESID 55 (L): 2.357 -0.854 -1.100 1.875 -0.790 0.218 RESID 56 (D): 3.180 -0.876 1.096 0.527 -1.175 0.490 RESID 57 (V): -4.145 -0.472 -1.545 -0.908 -0.895 -0.065 RESID 58 (D): 1.006 0.099 0.596 -0.594 -0.788 0.440 RESID 59 (E): 1.474 -0.006 -0.024 -0.288 0.498 -0.089 RESID 60 (L): 0.123 0.172 0.303 -0.625 1.614 -0.727 RESID 61 (G): 1.102 ----- 0.669 0.915 ----- -0.269 RESID 62 (D): -0.701 -0.082 0.878 0.520 -1.145 0.627 RESID 63 (V): 0.781 -0.246 1.684 -0.592 -0.500 -0.436 RESID 64 (A): 2.066 -0.152 -1.201 0.556 -0.505 -0.472 RESID 65 (Q): 1.232 0.058 2.073 0.834 -0.493 0.545 RESID 66 (K): 1.666 0.023 -0.241 0.579 0.140 0.136 RESID 67 (N): 0.063 0.274 -2.869 1.283 0.628 -0.262 RESID 68 (E): -1.555 -0.223 1.372 -0.225 -2.196 -0.061 RESID 69 (V): 1.001 -0.447 1.238 1.224 -1.079 -0.440 RESID 70 (S): -1.349 -0.156 -1.170 0.078 0.547 -0.086 RESID 71 (A): 1.769 -0.140 -0.355 -0.023 0.270 0.272 RESID 72 (M): -2.272 -0.054 ----- -0.251 1.207 -0.022 RESID 73 (P): ----- 0.037 -0.106 1.020 0.715 ----- RESID 74 (T): -1.647 0.049 -1.679 1.353 1.226 -1.371 RESID 75 (L): 3.644 0.228 -0.549 -1.076 0.607 0.156 RESID 76 (L): -1.963 0.082 -0.909 -0.450 1.163 -0.013 RESID 77 (L): -2.357 -0.323 -0.962 1.168 -0.212 -0.980 RESID 78 (F): -0.629 0.583 0.270 -0.549 0.140 0.677 RESID 79 (K): -3.084 -0.455 1.460 2.024 0.691 -0.562 RESID 80 (N): 0.777 -0.068 -0.183 0.691 1.589 -0.136 RESID 81 (G): -0.227 ----- -0.839 0.247 ----- -0.189 RESID 82 (K): -0.557 0.022 -0.389 0.170 -0.300 -0.218 RESID 83 (E): 5.229 0.292 0.104 -0.523 0.311 0.138 RESID 84 (V): 8.282 0.015 0.556 -0.955 -1.458 1.240 RESID 85 (A): -1.413 -0.164 -0.839 0.294 0.885 0.139 RESID 86 (K): -1.006 -0.522 0.177 0.265 0.036 -0.175 RESID 87 (V): 1.912 0.270 -0.592 -0.307 -1.154 0.030 RESID 88 (V): 5.787 -0.222 0.606 1.230 2.396 0.547 RESID 89 (G): 5.568 ----- -0.274 -1.475 ----- 0.872 RESID 90 (A): -1.949 -0.026 -1.963 -2.336 -1.058 0.070 RESID 91 (N): -5.118 0.010 ----- 0.129 -1.347 -1.298 RESID 92 (P): ----- -0.149 ----- -4.469 ----- ----- RESID 93 (A): ----- -0.108 0.848 0.626 0.219 ----- RESID 94 (A): -2.121 -0.129 0.963 -0.662 0.374 -1.146 RESID 95 (I): 2.108 -0.423 -1.293 3.733 1.612 -0.951 RESID 96 (K): -2.601 -0.653 -1.682 1.226 0.049 0.603 RESID 97 (Q): -2.186 -0.182 -0.209 0.555 0.411 -0.608 RESID 98 (A): -2.642 -0.052 -0.019 -0.385 -0.060 0.032 RESID 99 (I): -0.480 -0.547 -1.202 2.688 2.172 -0.379 RESID 100 (A): -1.829 ----- 1.489 0.966 0.171 0.808 RESID 101 (A): -4.717 0.104 -1.043 0.020 -0.210 -0.108 RESID 102 (N): 1.852 0.189 -2.796 0.195 3.167 -1.328 DATA CS_STAT_INFO N RMS: 2.858 ppm Count: 93 Average Difference: 0.158 +/- 2.870 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 101 Average Difference: 0.068 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.014 ppm Count: 92 Average Difference: 0.137 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 99 Average Difference: -0.131 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.208 ppm Count: 95 Average Difference: -0.144 +/- 1.206 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 93 Average Difference: 0.059 +/- 0.597 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.020 125.020 125.572 -0.552 RESID 2 (V): HA 4.078 4.078 4.035 0.043 RESID 2 (V): C 175.261 175.261 175.875 -0.614 RESID 2 (V): CA 61.049 61.049 61.200 -0.151 RESID 2 (V): CB 32.667 32.667 32.434 0.234 RESID 2 (V): H 8.590 8.590 8.858 -0.268 RESID 3 (T): N 125.759 125.759 122.110 3.649 RESID 3 (T): HA 4.138 4.138 4.397 -0.259 RESID 3 (T): C 173.129 173.129 173.554 -0.425 RESID 3 (T): CA 62.804 62.804 62.396 0.408 RESID 3 (T): CB 69.547 69.547 69.773 -0.226 RESID 3 (T): H 7.778 7.778 8.398 -0.620 RESID 4 (Q): N 127.746 127.746 123.989 3.757 RESID 4 (Q): HA 4.739 4.739 4.775 -0.036 RESID 4 (Q): C 176.754 176.754 175.817 0.937 RESID 4 (Q): CA 54.435 54.435 55.618 -1.183 RESID 4 (Q): CB 29.530 29.530 29.570 -0.040 RESID 4 (Q): H 8.975 8.975 8.549 0.426 RESID 5 (F): N 126.242 126.242 126.538 -0.296 RESID 5 (F): HA 4.817 4.817 4.933 -0.116 RESID 5 (F): C 176.102 176.102 176.521 -0.419 RESID 5 (F): CA 58.528 58.528 56.007 2.522 RESID 5 (F): CB 40.520 40.520 40.305 0.215 RESID 5 (F): H 8.422 8.422 9.044 -0.622 RESID 6 (K): N 119.482 119.482 116.653 2.829 RESID 6 (K): HA 4.621 4.621 4.507 0.114 RESID 6 (K): C 176.994 176.994 175.487 1.507 RESID 6 (K): CA 56.015 56.015 55.941 0.075 RESID 6 (K): CB 34.132 34.132 34.915 -0.783 RESID 6 (K): H 9.822 9.822 9.081 0.741 RESID 7 (T): N 107.464 107.464 109.043 -1.579 RESID 7 (T): HA 4.597 4.597 4.512 0.085 RESID 7 (T): C 173.921 173.921 174.191 -0.270 RESID 7 (T): CA 59.155 59.155 60.233 -1.078 RESID 7 (T): CB 72.660 72.660 71.374 1.286 RESID 7 (T): H 7.484 7.484 7.299 0.185 RESID 8 (A): N 123.987 123.987 123.227 0.760 RESID 8 (A): HA 3.709 3.709 4.248 -0.539 RESID 8 (A): C 179.409 179.409 179.589 -0.180 RESID 8 (A): CA 55.002 55.002 54.640 0.362 RESID 8 (A): CB 18.090 18.090 18.304 -0.214 RESID 8 (A): H 9.031 9.031 8.635 0.396 RESID 9 (S): N 112.387 112.387 114.782 -2.395 RESID 9 (S): HA 4.127 4.127 3.996 0.131 RESID 9 (S): C 177.070 177.070 176.742 0.328 RESID 9 (S): CA 61.109 61.109 62.037 -0.928 RESID 9 (S): CB 62.226 62.226 62.809 -0.583 RESID 9 (S): H 8.161 8.161 8.452 -0.291 RESID 10 (E): N 121.941 121.941 121.921 0.020 RESID 10 (E): HA 3.851 3.851 3.743 0.108 RESID 10 (E): C 178.776 178.776 177.935 0.841 RESID 10 (E): CA 58.683 58.683 58.827 -0.144 RESID 10 (E): CB 31.004 31.004 29.207 1.797 RESID 10 (E): H 7.522 7.522 7.396 0.126 RESID 11 (F): N 120.541 120.541 119.729 0.812 RESID 11 (F): HA 2.846 2.846 3.176 -0.330 RESID 11 (F): C 174.944 174.944 176.819 -1.875 RESID 11 (F): CA 60.707 60.707 60.663 0.044 RESID 11 (F): CB 37.738 37.738 38.852 -1.114 RESID 11 (F): H 6.624 6.624 7.121 -0.497 RESID 12 (D): N 117.847 117.847 118.422 -0.575 RESID 12 (D): HA 3.831 3.831 4.230 -0.399 RESID 12 (D): C 178.767 178.767 178.934 -0.167 RESID 12 (D): CA 57.218 57.218 57.389 -0.171 RESID 12 (D): CB 40.299 40.299 40.099 0.200 RESID 12 (D): H 7.637 7.637 8.204 -0.567 RESID 13 (S): N 111.904 111.904 115.631 -3.727 RESID 13 (S): HA 4.034 4.034 4.156 -0.122 RESID 13 (S): C 176.341 176.341 176.671 -0.330 RESID 13 (S): CA 60.857 60.857 61.119 -0.262 RESID 13 (S): CB 63.144 63.144 63.050 0.094 RESID 13 (S): H 7.539 7.539 8.001 -0.462 RESID 14 (A): N 123.793 123.793 123.183 0.610 RESID 14 (A): HA 4.027 4.027 4.108 -0.081 RESID 14 (A): C 180.358 180.358 179.317 1.041 RESID 14 (A): CA 54.840 54.840 54.209 0.631 RESID 14 (A): CB 18.826 18.826 18.439 0.386 RESID 14 (A): H 7.647 7.647 7.489 0.158 RESID 15 (I): N 106.782 106.782 118.180 -11.398 RESID 15 (I): HA 3.720 3.720 3.839 -0.119 RESID 15 (I): C 176.012 176.012 177.330 -1.318 RESID 15 (I): CA 63.495 63.495 61.507 1.988 RESID 15 (I): CB 37.795 37.795 36.777 1.018 RESID 15 (I): H 7.146 7.146 7.255 -0.109 RESID 16 (A): N 122.248 122.248 120.678 1.570 RESID 16 (A): HA 4.031 4.031 4.336 -0.305 RESID 16 (A): C 177.072 177.072 176.614 0.458 RESID 16 (A): CA 51.750 51.750 52.117 -0.367 RESID 16 (A): CB 18.370 18.370 18.166 0.204 RESID 16 (A): H 6.627 6.627 7.434 -0.807 RESID 17 (Q): N 115.254 115.254 118.094 -2.840 RESID 17 (Q): HA 4.219 4.219 4.497 -0.278 RESID 17 (Q): CA 55.898 55.898 53.270 2.628 RESID 17 (Q): CB 33.964 33.964 30.103 3.861 RESID 17 (Q): H 7.136 7.136 7.662 -0.526 RESID 18 (D): N 122.840 122.840 118.224 4.616 RESID 18 (D): HA 4.532 4.532 4.499 0.033 RESID 18 (D): C 175.348 175.348 175.083 0.265 RESID 18 (D): CA 53.510 53.510 53.790 -0.280 RESID 18 (D): CB 39.050 39.050 39.157 -0.107 RESID 18 (D): H 8.644 8.644 8.704 -0.060 RESID 19 (K): N 118.503 118.503 115.027 3.476 RESID 19 (K): HA 4.383 4.383 4.548 -0.165 RESID 19 (K): C 173.289 173.289 174.948 -1.659 RESID 19 (K): CA 54.721 54.721 54.371 0.350 RESID 19 (K): CB 34.216 34.216 34.645 -0.430 RESID 19 (K): H 7.939 7.939 7.415 0.524 RESID 20 (L): N 120.813 120.813 123.135 -2.322 RESID 20 (L): HA 4.709 4.709 4.912 -0.203 RESID 20 (L): C 174.429 174.429 175.375 -0.946 RESID 20 (L): CA 55.787 55.787 54.874 0.913 RESID 20 (L): CB 41.561 41.561 42.245 -0.684 RESID 20 (L): H 8.625 8.625 8.825 -0.200 RESID 21 (V): N 128.813 128.813 127.521 1.292 RESID 21 (V): HA 4.265 4.265 4.626 -0.361 RESID 21 (V): C 174.618 174.618 173.789 0.829 RESID 21 (V): CA 61.583 61.583 59.835 1.748 RESID 21 (V): CB 34.577 34.577 34.696 -0.119 RESID 21 (V): H 9.251 9.251 8.749 0.501 RESID 22 (V): N 130.243 130.243 130.058 0.185 RESID 22 (V): HA 4.263 4.263 4.287 -0.024 RESID 22 (V): C 174.802 174.802 174.508 0.294 RESID 22 (V): CA 61.642 61.642 60.938 0.704 RESID 22 (V): CB 32.824 32.824 31.201 1.623 RESID 22 (V): H 8.969 8.969 9.264 -0.295 RESID 23 (V): N 125.526 125.526 128.892 -3.366 RESID 23 (V): HA 4.652 4.652 4.786 -0.134 RESID 23 (V): C 174.086 174.086 174.833 -0.747 RESID 23 (V): CA 61.783 61.783 61.276 0.507 RESID 23 (V): CB 34.424 34.424 32.989 1.435 RESID 23 (V): H 9.555 9.555 8.817 0.738 RESID 24 (A): N 130.468 130.468 130.749 -0.281 RESID 24 (A): HA 5.003 5.003 5.031 -0.028 RESID 24 (A): C 175.093 175.093 175.838 -0.745 RESID 24 (A): CA 51.109 51.109 50.694 0.415 RESID 24 (A): CB 19.543 19.543 20.127 -0.584 RESID 24 (A): H 9.004 9.004 9.479 -0.475 RESID 25 (F): N 124.289 124.289 125.599 -1.310 RESID 25 (F): HA 5.019 5.019 5.792 -0.773 RESID 25 (F): C 174.794 174.794 175.133 -0.339 RESID 25 (F): CA 57.620 57.620 55.474 2.146 RESID 25 (F): CB 39.765 39.765 41.907 -2.142 RESID 25 (F): H 9.455 9.455 9.376 0.079 RESID 26 (Y): N 120.967 120.967 119.521 1.446 RESID 26 (Y): HA 5.351 5.351 4.844 0.507 RESID 26 (Y): C 171.352 171.352 172.575 -1.223 RESID 26 (Y): CA 54.831 54.831 56.293 -1.462 RESID 26 (Y): CB 42.934 42.934 40.046 2.888 RESID 26 (Y): H 8.908 8.908 8.391 0.517 RESID 27 (A): N 119.133 119.133 120.507 -1.374 RESID 27 (A): HA 4.559 4.559 4.648 -0.089 RESID 27 (A): C 179.092 179.092 177.750 1.342 RESID 27 (A): CA 50.154 50.154 50.335 -0.181 RESID 27 (A): CB 21.950 21.950 20.300 1.650 RESID 27 (A): H 6.962 6.962 8.363 -1.401 RESID 28 (T): N 116.784 116.784 117.723 -0.939 RESID 28 (T): HA 3.867 3.867 4.092 -0.225 RESID 28 (T): C 174.957 174.957 175.468 -0.511 RESID 28 (T): CA 64.820 64.820 64.495 0.325 RESID 28 (T): CB 69.197 69.197 68.908 0.289 RESID 28 (T): H 10.053 10.053 8.808 1.245 RESID 29 (W): N 114.763 114.763 118.683 -3.920 RESID 29 (W): HA 4.522 4.522 4.637 -0.115 RESID 29 (W): C 175.478 175.478 175.612 -0.134 RESID 29 (W): CA 53.505 53.505 55.972 -2.467 RESID 29 (W): CB 29.344 29.344 28.734 0.610 RESID 29 (W): H 6.495 6.495 7.475 -0.980 RESID 30 (C): N 122.729 122.729 121.582 1.147 RESID 30 (C): HA 4.491 4.491 4.507 -0.016 RESID 30 (C): CA 58.502 58.502 58.757 -0.255 RESID 30 (C): CB 27.648 27.648 29.660 -2.013 RESID 30 (C): H 6.484 6.484 7.145 -0.661 RESID 33 (C): HA 3.960 3.960 4.101 -0.141 RESID 33 (C): C 176.605 176.605 175.837 0.768 RESID 33 (C): CA 63.563 63.563 61.467 2.096 RESID 33 (C): CB 28.227 28.227 27.053 1.174 RESID 34 (K): N 120.638 120.638 119.719 0.919 RESID 34 (K): HA 3.922 3.922 3.921 0.001 RESID 34 (K): C 178.623 178.623 177.660 0.963 RESID 34 (K): CA 59.122 59.122 58.285 0.837 RESID 34 (K): CB 32.187 32.187 31.376 0.811 RESID 34 (K): H 7.828 7.828 7.259 0.569 RESID 35 (M): N 115.754 115.754 118.449 -2.695 RESID 35 (M): HA 4.230 4.230 4.371 -0.141 RESID 35 (M): C 177.927 177.927 177.308 0.619 RESID 35 (M): CA 56.931 56.931 55.592 1.339 RESID 35 (M): CB 32.038 32.038 33.152 -1.114 RESID 35 (M): H 7.612 7.612 7.820 -0.208 RESID 36 (I): N 114.905 114.905 119.355 -4.450 RESID 36 (I): HA 4.252 4.252 3.873 0.379 RESID 36 (I): C 176.681 176.681 177.379 -0.698 RESID 36 (I): CA 60.143 60.143 61.902 -1.759 RESID 36 (I): CB 38.885 38.885 37.058 1.827 RESID 36 (I): H 7.399 7.399 7.461 -0.062 RESID 37 (A): N 125.154 125.154 123.088 2.066 RESID 37 (A): HA 4.079 4.079 3.994 0.085 RESID 37 (A): CA 57.071 57.071 56.768 0.303 RESID 37 (A): CB 15.458 15.458 16.251 -0.793 RESID 37 (A): H 7.587 7.587 7.456 0.131 RESID 38 (P): HA 4.239 4.239 4.293 -0.054 RESID 38 (P): C 179.456 179.456 178.083 1.373 RESID 38 (P): CA 65.187 65.187 64.675 0.512 RESID 38 (P): CB 30.763 30.763 31.614 -0.851 RESID 39 (M): N 117.231 117.231 118.274 -1.043 RESID 39 (M): HA 3.854 3.854 3.906 -0.052 RESID 39 (M): C 177.388 177.388 177.257 0.131 RESID 39 (M): CA 57.916 57.916 58.882 -0.966 RESID 39 (M): CB 32.238 32.238 32.352 -0.114 RESID 39 (M): H 7.051 7.051 7.577 -0.526 RESID 40 (I): N 117.419 117.419 119.126 -1.707 RESID 40 (I): HA 3.675 3.675 3.043 0.632 RESID 40 (I): C 177.699 177.699 177.332 0.367 RESID 40 (I): CA 63.669 63.669 64.725 -1.056 RESID 40 (I): CB 35.771 35.771 38.048 -2.277 RESID 40 (I): H 7.825 7.825 7.271 0.554 RESID 41 (E): N 119.014 119.014 118.785 0.229 RESID 41 (E): HA 3.586 3.586 3.780 -0.194 RESID 41 (E): C 180.065 180.065 178.588 1.477 RESID 41 (E): CA 59.407 59.407 59.281 0.126 RESID 41 (E): CB 28.474 28.474 29.096 -0.622 RESID 41 (E): H 7.475 7.475 7.567 -0.092 RESID 42 (K): N 120.988 120.988 119.840 1.148 RESID 42 (K): HA 3.917 3.917 3.895 0.022 RESID 42 (K): C 179.895 179.895 178.806 1.089 RESID 42 (K): CA 59.034 59.034 59.224 -0.190 RESID 42 (K): CB 30.845 30.845 32.071 -1.226 RESID 42 (K): H 7.402 7.402 7.580 -0.178 RESID 43 (F): N 118.946 118.946 117.992 0.954 RESID 43 (F): HA 3.164 3.164 3.978 -0.814 RESID 43 (F): C 177.806 177.806 177.826 -0.020 RESID 43 (F): CA 60.022 60.022 59.193 0.829 RESID 43 (F): CB 37.420 37.420 38.077 -0.657 RESID 43 (F): H 8.270 8.270 7.206 1.064 RESID 44 (S): N 116.035 116.035 113.327 2.708 RESID 44 (S): HA 2.873 2.873 4.323 -1.450 RESID 44 (S): C 175.522 175.522 176.045 -0.523 RESID 44 (S): CA 60.173 60.173 60.152 0.021 RESID 44 (S): CB 61.911 61.911 63.152 -1.241 RESID 44 (S): H 7.763 7.763 7.708 0.055 RESID 45 (E): N 120.563 120.563 121.512 -0.949 RESID 45 (E): HA 4.059 4.059 4.003 0.056 RESID 45 (E): C 177.798 177.798 177.532 0.266 RESID 45 (E): CA 57.303 57.303 58.968 -1.665 RESID 45 (E): CB 29.637 29.637 29.634 0.003 RESID 45 (E): H 6.888 6.888 7.698 -0.810 RESID 46 (Q): N 118.400 118.400 116.688 1.712 RESID 46 (Q): HA 3.927 3.927 4.188 -0.261 RESID 46 (Q): C 175.422 175.422 176.442 -1.020 RESID 46 (Q): CA 57.033 57.033 56.901 0.132 RESID 46 (Q): CB 29.690 29.690 30.225 -0.535 RESID 46 (Q): H 7.451 7.451 7.454 -0.003 RESID 47 (Y): N 115.979 115.979 115.500 0.479 RESID 47 (Y): HA 4.983 4.983 5.096 -0.113 RESID 47 (Y): CA 56.084 56.084 53.935 2.149 RESID 47 (Y): CB 38.074 38.074 38.207 -0.133 RESID 47 (Y): H 7.433 7.433 7.425 0.009 RESID 48 (P): HA 4.711 4.711 4.623 0.088 RESID 48 (P): C 177.453 177.453 177.277 0.176 RESID 48 (P): CA 64.294 64.294 63.902 0.392 RESID 48 (P): CB 31.870 31.870 32.155 -0.285 RESID 49 (Q): N 119.035 119.035 116.784 2.251 RESID 49 (Q): HA 4.360 4.360 4.188 0.172 RESID 49 (Q): C 174.990 174.990 175.764 -0.774 RESID 49 (Q): CA 56.460 56.460 57.146 -0.686 RESID 49 (Q): CB 27.779 27.779 27.635 0.144 RESID 49 (Q): H 9.617 9.617 8.443 1.174 RESID 50 (A): N 127.008 127.008 121.258 5.750 RESID 50 (A): HA 5.047 5.047 4.909 0.138 RESID 50 (A): C 175.173 175.173 176.645 -1.472 RESID 50 (A): CA 50.049 50.049 50.178 -0.130 RESID 50 (A): CB 22.166 22.166 21.249 0.917 RESID 50 (A): H 8.170 8.170 7.478 0.692 RESID 51 (D): N 120.039 120.039 120.966 -0.927 RESID 51 (D): HA 5.105 5.105 4.468 0.637 RESID 51 (D): C 174.707 174.707 174.717 -0.010 RESID 51 (D): CA 53.004 53.004 53.507 -0.503 RESID 51 (D): CB 44.273 44.273 43.748 0.524 RESID 51 (D): H 8.411 8.411 8.493 -0.082 RESID 52 (F): N 120.670 120.670 118.525 2.145 RESID 52 (F): HA 5.179 5.179 5.056 0.123 RESID 52 (F): C 174.633 174.633 173.841 0.792 RESID 52 (F): CA 56.712 56.712 54.818 1.894 RESID 52 (F): CB 41.874 41.874 39.773 2.100 RESID 52 (F): H 8.943 8.943 7.160 1.783 RESID 53 (Y): N 120.949 120.949 122.734 -1.785 RESID 53 (Y): HA 5.477 5.477 5.328 0.149 RESID 53 (Y): C 174.507 174.507 174.622 -0.115 RESID 53 (Y): CA 55.713 55.713 56.760 -1.047 RESID 53 (Y): CB 45.842 45.842 42.375 3.467 RESID 53 (Y): H 9.336 9.336 8.928 0.408 RESID 54 (K): N 115.771 115.771 121.259 -5.488 RESID 54 (K): HA 5.499 5.499 5.590 -0.091 RESID 54 (K): C 173.200 173.200 174.185 -0.985 RESID 54 (K): CA 53.495 53.495 54.581 -1.085 RESID 54 (K): CB 35.956 35.956 37.404 -1.448 RESID 54 (K): H 8.451 8.451 9.154 -0.703 RESID 55 (L): N 123.037 123.037 120.582 2.455 RESID 55 (L): HA 4.471 4.471 4.467 0.004 RESID 55 (L): C 172.053 172.053 172.690 -0.637 RESID 55 (L): CA 55.386 55.386 54.087 1.299 RESID 55 (L): CB 45.813 45.813 45.594 0.219 RESID 55 (L): H 8.783 8.783 8.825 -0.042 RESID 56 (D): N 126.250 126.250 122.528 3.722 RESID 56 (D): HA 4.157 4.157 4.644 -0.487 RESID 56 (D): C 178.219 178.219 176.077 2.142 RESID 56 (D): CA 52.242 52.242 52.549 -0.307 RESID 56 (D): CB 40.748 40.748 42.345 -1.597 RESID 56 (D): H 8.580 8.580 8.159 0.421 RESID 57 (V): N 123.015 123.015 123.019 -0.004 RESID 57 (V): HA 3.416 3.416 4.003 -0.587 RESID 57 (V): C 175.672 175.672 176.136 -0.464 RESID 57 (V): CA 64.696 64.696 63.417 1.279 RESID 57 (V): CB 31.003 31.003 32.393 -1.390 RESID 57 (V): H 8.767 8.767 8.781 -0.014 RESID 58 (D): N 118.536 118.536 119.432 -0.896 RESID 58 (D): HA 4.695 4.695 4.599 0.096 RESID 58 (D): C 177.541 177.541 177.729 -0.188 RESID 58 (D): CA 56.159 56.159 57.229 -1.070 RESID 58 (D): CB 40.470 40.470 41.209 -0.739 RESID 58 (D): H 8.653 8.653 8.216 0.437 RESID 59 (E): N 119.610 119.610 118.227 1.383 RESID 59 (E): HA 4.353 4.353 4.405 -0.052 RESID 59 (E): C 177.106 177.106 177.465 -0.359 RESID 59 (E): CA 57.369 57.369 57.679 -0.310 RESID 59 (E): CB 31.700 31.700 30.820 0.880 RESID 59 (E): H 7.596 7.596 8.294 -0.698 RESID 60 (L): N 121.513 121.513 120.973 0.540 RESID 60 (L): HA 4.912 4.912 4.717 0.195 RESID 60 (L): C 177.050 177.050 176.775 0.275 RESID 60 (L): CA 52.364 52.364 52.772 -0.408 RESID 60 (L): CB 41.622 41.622 39.539 2.083 RESID 60 (L): H 7.689 7.689 8.203 -0.514 RESID 61 (G): N 111.170 111.170 110.277 0.893 RESID 61 (G): C 176.313 176.313 175.434 0.879 RESID 61 (G): CA 48.223 48.223 47.238 0.985 RESID 61 (G): H 8.218 8.218 8.065 0.153 RESID 62 (D): N 119.711 119.711 120.144 -0.433 RESID 62 (D): HA 4.318 4.318 4.573 -0.255 RESID 62 (D): C 178.935 178.935 177.964 0.971 RESID 62 (D): CA 56.679 56.679 57.487 -0.808 RESID 62 (D): CB 39.263 39.263 40.348 -1.085 RESID 62 (D): H 9.141 9.141 8.544 0.597 RESID 63 (V): N 120.511 120.511 119.307 1.204 RESID 63 (V): HA 3.323 3.323 3.670 -0.347 RESID 63 (V): C 179.266 179.266 177.577 1.689 RESID 63 (V): CA 65.394 65.394 65.772 -0.378 RESID 63 (V): CB 31.292 31.292 31.215 0.077 RESID 63 (V): H 7.275 7.275 7.682 -0.407 RESID 64 (A): N 122.711 122.711 120.898 1.813 RESID 64 (A): HA 3.790 3.790 3.926 -0.136 RESID 64 (A): C 178.540 178.540 179.837 -1.297 RESID 64 (A): CA 55.885 55.885 55.224 0.661 RESID 64 (A): CB 17.817 17.817 18.500 -0.683 RESID 64 (A): H 7.264 7.264 7.742 -0.478 RESID 65 (Q): N 117.988 117.988 116.511 1.477 RESID 65 (Q): HA 4.057 4.057 4.023 0.034 RESID 65 (Q): C 180.544 180.544 178.144 2.400 RESID 65 (Q): CA 59.009 59.009 57.975 1.034 RESID 65 (Q): CB 28.301 28.301 28.862 -0.561 RESID 65 (Q): H 8.344 8.344 8.040 0.304 RESID 66 (K): N 120.050 120.050 118.374 1.676 RESID 66 (K): HA 4.054 4.054 4.022 0.032 RESID 66 (K): C 176.954 176.954 177.043 -0.089 RESID 66 (K): CA 58.817 58.817 58.172 0.645 RESID 66 (K): CB 32.179 32.179 32.092 0.087 RESID 66 (K): H 7.971 7.971 7.693 0.278 RESID 67 (N): N 114.553 114.553 114.555 -0.002 RESID 67 (N): HA 4.776 4.776 4.394 0.382 RESID 67 (N): C 171.614 171.614 174.532 -2.918 RESID 67 (N): CA 54.080 54.080 52.932 1.148 RESID 67 (N): CB 40.109 40.109 39.479 0.630 RESID 67 (N): H 7.064 7.064 7.445 -0.381 RESID 68 (E): N 114.491 114.491 115.978 -1.487 RESID 68 (E): HA 3.741 3.741 3.915 -0.174 RESID 68 (E): C 175.660 175.660 173.777 1.883 RESID 68 (E): CA 57.006 57.006 57.336 -0.330 RESID 68 (E): CB 26.972 26.972 28.748 -1.776 RESID 68 (E): H 7.755 7.755 7.853 -0.098 RESID 69 (V): N 120.375 120.375 118.023 2.352 RESID 69 (V): HA 3.904 3.904 4.362 -0.458 RESID 69 (V): C 175.415 175.415 174.043 1.372 RESID 69 (V): CA 62.870 62.870 61.615 1.255 RESID 69 (V): CB 30.914 30.914 32.508 -1.594 RESID 69 (V): H 7.787 7.787 7.878 -0.091 RESID 70 (S): N 121.558 121.558 123.179 -1.621 RESID 70 (S): HA 4.488 4.488 4.691 -0.203 RESID 70 (S): C 172.616 172.616 174.753 -2.137 RESID 70 (S): CA 57.728 57.728 58.332 -0.604 RESID 70 (S): CB 64.713 64.713 64.385 0.328 RESID 70 (S): H 8.565 8.565 8.672 -0.107 RESID 71 (A): N 125.848 125.848 124.466 1.382 RESID 71 (A): HA 4.579 4.579 4.707 -0.128 RESID 71 (A): C 175.531 175.531 175.750 -0.219 RESID 71 (A): CA 51.492 51.492 51.463 0.029 RESID 71 (A): CB 21.362 21.362 20.497 0.865 RESID 71 (A): H 7.861 7.861 8.032 -0.171 RESID 72 (M): N 118.991 118.991 119.538 -0.547 RESID 72 (M): HA 4.879 4.879 4.983 -0.104 RESID 72 (M): CA 51.907 51.907 52.307 -0.400 RESID 72 (M): CB 35.595 35.595 34.441 1.154 RESID 72 (M): H 8.553 8.553 8.453 0.100 RESID 73 (P): HA 5.006 5.006 4.943 0.063 RESID 73 (P): C 176.015 176.015 175.753 0.262 RESID 73 (P): CA 63.029 63.029 62.279 0.750 RESID 73 (P): CB 34.365 34.365 33.330 1.035 RESID 74 (T): N 114.577 114.577 116.091 -1.514 RESID 74 (T): HA 5.013 5.013 5.042 -0.029 RESID 74 (T): C 171.538 171.538 172.963 -1.425 RESID 74 (T): CA 63.556 63.556 62.152 1.404 RESID 74 (T): CB 73.238 73.238 72.308 0.930 RESID 74 (T): H 7.772 7.772 9.138 -1.366 RESID 75 (L): N 131.086 131.086 126.544 4.542 RESID 75 (L): HA 5.486 5.486 5.561 -0.075 RESID 75 (L): C 174.827 174.827 175.475 -0.648 RESID 75 (L): CA 53.322 53.322 54.053 -0.731 RESID 75 (L): CB 44.149 44.149 44.642 -0.493 RESID 75 (L): H 9.517 9.517 9.390 0.127 RESID 76 (L): N 123.573 123.573 123.968 -0.395 RESID 76 (L): HA 4.903 4.903 4.839 0.064 RESID 76 (L): C 174.229 174.229 175.084 -0.855 RESID 76 (L): CA 53.487 53.487 54.055 -0.568 RESID 76 (L): CB 46.070 46.070 45.622 0.448 RESID 76 (L): H 9.214 9.214 9.092 0.122 RESID 77 (L): N 123.032 123.032 125.106 -2.074 RESID 77 (L): HA 5.248 5.248 5.514 -0.266 RESID 77 (L): C 174.961 174.961 175.801 -0.840 RESID 77 (L): CA 54.729 54.729 53.477 1.252 RESID 77 (L): CB 42.691 42.691 42.920 -0.229 RESID 77 (L): H 8.189 8.189 9.020 -0.831 RESID 78 (F): N 121.929 121.929 123.008 -1.079 RESID 78 (F): HA 5.397 5.397 4.893 0.504 RESID 78 (F): C 174.427 174.427 174.158 0.269 RESID 78 (F): CA 56.381 56.381 56.986 -0.605 RESID 78 (F): CB 44.318 44.318 44.166 0.152 RESID 78 (F): H 9.748 9.748 8.629 1.119 RESID 79 (K): N 117.221 117.221 120.796 -3.575 RESID 79 (K): HA 4.813 4.813 5.258 -0.445 RESID 79 (K): C 177.709 177.709 176.284 1.425 RESID 79 (K): CA 57.422 57.422 54.953 2.469 RESID 79 (K): CB 36.270 36.270 35.506 0.764 RESID 79 (K): H 8.741 8.741 9.350 -0.609 RESID 80 (N): N 125.563 125.563 124.837 0.726 RESID 80 (N): HA 4.305 4.305 4.416 -0.111 RESID 80 (N): C 175.395 175.395 175.453 -0.058 RESID 80 (N): CA 54.469 54.469 53.845 0.624 RESID 80 (N): CB 37.671 37.671 36.092 1.579 RESID 80 (N): H 8.890 8.890 9.004 -0.114 RESID 81 (G): N 102.976 102.976 103.689 -0.713 RESID 81 (G): C 173.223 173.223 173.918 -0.695 RESID 81 (G): CA 45.645 45.645 45.296 0.349 RESID 81 (G): H 8.640 8.640 8.783 -0.143 RESID 82 (K): N 119.280 119.280 119.588 -0.308 RESID 82 (K): HA 4.723 4.723 4.844 -0.121 RESID 82 (K): C 174.897 174.897 174.866 0.031 RESID 82 (K): CA 54.355 54.355 54.125 0.230 RESID 82 (K): CB 35.327 35.327 35.398 -0.071 RESID 82 (K): H 7.583 7.583 7.981 -0.398 RESID 83 (E): N 125.460 125.460 119.971 5.489 RESID 83 (E): HA 3.859 3.859 3.454 0.405 RESID 83 (E): C 177.249 177.249 176.993 0.256 RESID 83 (E): CA 56.959 56.959 57.561 -0.602 RESID 83 (E): CB 30.512 30.512 30.177 0.335 RESID 83 (E): H 8.818 8.818 8.695 0.123 RESID 84 (V): N 121.989 121.989 113.508 8.481 RESID 84 (V): HA 4.422 4.422 4.385 0.037 RESID 84 (V): C 175.625 175.625 174.988 0.637 RESID 84 (V): CA 61.083 61.083 61.869 -0.786 RESID 84 (V): CB 33.091 33.091 34.232 -1.141 RESID 84 (V): H 9.281 9.281 8.267 1.014 RESID 85 (A): N 121.284 121.284 122.497 -1.213 RESID 85 (A): HA 4.399 4.399 4.535 -0.136 RESID 85 (A): C 173.805 173.805 174.418 -0.613 RESID 85 (A): CA 52.656 52.656 52.127 0.529 RESID 85 (A): CB 21.987 21.987 21.331 0.656 RESID 85 (A): H 7.564 7.564 7.522 0.042 RESID 86 (K): N 119.558 119.558 121.578 -2.020 RESID 86 (K): HA 4.946 4.946 5.226 -0.280 RESID 86 (K): C 174.999 174.999 174.590 0.409 RESID 86 (K): CA 55.339 55.339 55.364 -0.025 RESID 86 (K): CB 35.605 35.605 35.940 -0.335 RESID 86 (K): H 8.000 8.000 8.271 -0.271 RESID 87 (V): N 126.118 126.118 125.089 1.029 RESID 87 (V): HA 4.703 4.703 4.477 0.226 RESID 87 (V): C 174.516 174.516 174.718 -0.202 RESID 87 (V): CA 61.379 61.379 60.633 0.746 RESID 87 (V): CB 34.187 34.187 35.371 -1.184 RESID 87 (V): H 9.198 9.198 9.229 -0.031 RESID 88 (V): N 128.549 128.549 125.387 3.162 RESID 88 (V): HA 4.454 4.454 4.698 -0.244 RESID 88 (V): C 176.142 176.142 175.171 0.971 RESID 88 (V): CA 61.982 61.982 60.809 1.173 RESID 88 (V): CB 32.641 32.641 32.047 0.594 RESID 88 (V): H 9.031 9.031 8.613 0.418 RESID 89 (G): N 114.516 114.516 109.833 4.683 RESID 89 (G): C 173.063 173.063 172.534 0.529 RESID 89 (G): CA 43.506 43.506 45.523 -2.017 RESID 89 (G): H 8.379 8.379 7.793 0.586 RESID 90 (A): N 122.292 122.292 124.169 -1.877 RESID 90 (A): HA 4.195 4.195 4.225 -0.030 RESID 90 (A): C 174.897 174.897 176.882 -1.985 RESID 90 (A): CA 50.439 50.439 52.763 -2.324 RESID 90 (A): CB 17.881 17.881 18.793 -0.911 RESID 90 (A): H 8.592 8.592 8.539 0.053 RESID 91 (N): N 120.220 120.220 123.761 -3.541 RESID 91 (N): HA 5.111 5.111 5.008 0.103 RESID 91 (N): CA 50.012 50.012 49.680 0.332 RESID 91 (N): CB 38.978 38.978 39.665 -0.687 RESID 91 (N): H 7.386 7.386 8.595 -1.209 RESID 92 (P): HA 4.028 4.028 4.199 -0.171 RESID 92 (P): CA 62.097 62.097 66.653 -4.556 RESID 93 (A): HA 4.095 4.095 4.353 -0.258 RESID 93 (A): C 180.205 180.205 179.535 0.670 RESID 93 (A): CA 55.166 55.166 54.731 0.435 RESID 93 (A): CB 17.981 17.981 18.102 -0.120 RESID 94 (A): N 120.499 120.499 121.937 -1.438 RESID 94 (A): HA 4.061 4.061 4.171 -0.110 RESID 94 (A): C 180.917 180.917 180.036 0.881 RESID 94 (A): CA 54.260 54.260 54.780 -0.520 RESID 94 (A): CB 18.798 18.798 18.237 0.561 RESID 94 (A): H 7.223 7.223 8.433 -1.210 RESID 95 (I): N 119.397 119.397 117.436 1.961 RESID 95 (I): HA 3.352 3.352 3.669 -0.317 RESID 95 (I): C 176.217 176.217 176.814 -0.597 RESID 95 (I): CA 65.953 65.953 64.172 1.781 RESID 95 (I): CB 38.380 38.380 37.794 0.587 RESID 95 (I): H 7.772 7.772 8.610 -0.838 RESID 96 (K): N 118.919 118.919 121.970 -3.051 RESID 96 (K): HA 3.017 3.017 3.770 -0.753 RESID 96 (K): C 177.824 177.824 178.806 -0.982 RESID 96 (K): CA 60.626 60.626 59.378 1.248 RESID 96 (K): CB 32.165 32.165 32.276 -0.111 RESID 96 (K): H 8.112 8.112 7.489 0.623 RESID 97 (Q): N 115.480 115.480 118.363 -2.883 RESID 97 (Q): HA 3.852 3.852 4.035 -0.183 RESID 97 (Q): C 178.014 178.014 177.919 0.095 RESID 97 (Q): CA 58.583 58.583 58.471 0.112 RESID 97 (Q): CB 28.344 28.344 28.484 -0.140 RESID 97 (Q): H 7.686 7.686 8.294 -0.609 RESID 98 (A): N 120.911 120.911 122.969 -2.058 RESID 98 (A): HA 3.930 3.930 3.993 -0.063 RESID 98 (A): C 179.544 179.544 180.110 -0.566 RESID 98 (A): CA 54.749 54.749 54.906 -0.156 RESID 98 (A): CB 17.915 17.915 18.057 -0.142 RESID 98 (A): H 7.446 7.446 7.334 0.112 RESID 99 (I): N 117.780 117.780 118.790 -1.010 RESID 99 (I): HA 3.047 3.047 4.009 -0.962 RESID 99 (I): C 177.087 177.087 178.237 -1.150 RESID 99 (I): CA 65.459 65.459 62.322 3.136 RESID 99 (I): CB 38.132 38.132 35.744 2.388 RESID 99 (I): H 7.735 7.735 8.379 -0.644 RESID 100 (A): N 119.516 119.516 121.229 -1.713 RESID 100 (A): C 180.431 180.431 178.187 2.244 RESID 100 (A): CA 55.245 55.245 53.718 1.527 RESID 100 (A): CB 18.293 18.293 18.330 -0.037 RESID 100 (A): H 8.214 8.214 7.345 0.869 RESID 101 (A): N 115.674 115.674 121.982 -6.308 RESID 101 (A): HA 4.070 4.070 4.159 -0.089 RESID 101 (A): C 178.213 178.213 178.908 -0.695 RESID 101 (A): CA 53.884 53.884 53.551 0.333 RESID 101 (A): CB 19.043 19.043 19.569 -0.526 RESID 101 (A): H 7.619 7.619 8.270 -0.651 RESID 102 (N): N 115.986 115.986 115.056 0.930 RESID 102 (N): HA 4.784 4.784 4.636 0.148 RESID 102 (N): C 172.740 172.740 175.893 -3.153 RESID 102 (N): CA 54.300 54.300 53.343 0.957 RESID 102 (N): CB 42.889 42.889 38.723 4.166 RESID 102 (N): H 7.116 7.116 8.220 -1.104 N HA C CA CB H RESID 3 (T): 3.649 -0.259 -0.425 0.408 -0.226 -0.620 RESID 4 (Q): 3.757 -0.036 0.937 -1.183 -0.040 0.426 RESID 5 (F): -0.296 -0.116 -0.419 2.522 0.215 -0.622 RESID 6 (K): 2.829 0.114 1.507 0.075 -0.783 0.741 RESID 7 (T): -1.579 0.085 -0.270 -1.078 1.286 0.185 RESID 8 (A): 0.760 -0.539 -0.180 0.362 -0.214 0.396 RESID 9 (S): -2.395 0.131 0.328 -0.928 -0.583 -0.291 RESID 10 (E): 0.020 0.108 0.841 -0.144 1.797 0.126 RESID 11 (F): 0.812 -0.330 -1.875 0.044 -1.114 -0.497 RESID 12 (D): -0.575 -0.399 -0.167 -0.171 0.200 -0.567 RESID 13 (S): -3.727 -0.122 -0.330 -0.262 0.094 -0.462 RESID 14 (A): 0.610 -0.081 1.041 0.631 0.386 0.158 RESID 15 (I): -11.398 -0.119 -1.318 1.988 1.018 -0.109 RESID 16 (A): 1.570 -0.305 0.458 -0.367 0.204 -0.807 RESID 17 (Q): -2.840 -0.278 ----- 2.628 3.861 -0.526 RESID 18 (D): 4.616 0.033 0.265 -0.280 -0.107 -0.060 RESID 19 (K): 3.476 -0.165 -1.659 0.350 -0.430 0.524 RESID 20 (L): -2.322 -0.203 -0.946 0.913 -0.684 -0.200 RESID 21 (V): 1.292 -0.361 0.829 1.748 -0.119 0.501 RESID 22 (V): 0.185 -0.024 0.294 0.704 1.623 -0.295 RESID 23 (V): -3.366 -0.134 -0.747 0.507 1.435 0.738 RESID 24 (A): -0.281 -0.028 -0.745 0.415 -0.584 -0.475 RESID 25 (F): -1.310 -0.773 -0.339 2.146 -2.142 0.079 RESID 26 (Y): 1.446 0.507 -1.223 -1.462 2.888 0.517 RESID 27 (A): -1.374 -0.089 1.342 -0.181 1.650 -1.401 RESID 28 (T): -0.939 -0.225 -0.511 0.325 0.289 1.245 RESID 29 (W): -3.920 -0.115 -0.134 -2.467 0.610 -0.980 RESID 30 (C): 1.147 -0.016 ----- -0.255 -2.013 -0.661 RESID 33 (C): ----- -0.141 0.768 2.096 1.174 ----- RESID 34 (K): 0.919 0.001 0.963 0.837 0.811 0.569 RESID 35 (M): -2.695 -0.141 0.619 1.339 -1.114 -0.208 RESID 36 (I): -4.450 0.379 -0.698 -1.759 1.827 -0.062 RESID 37 (A): 2.066 0.085 ----- 0.303 -0.793 0.131 RESID 38 (P): ----- -0.054 1.373 0.512 -0.851 ----- RESID 39 (M): -1.043 -0.052 0.131 -0.966 -0.114 -0.526 RESID 40 (I): -1.707 0.632 0.367 -1.056 -2.277 0.554 RESID 41 (E): 0.229 -0.194 1.477 0.126 -0.622 -0.092 RESID 42 (K): 1.148 0.022 1.089 -0.190 -1.226 -0.178 RESID 43 (F): 0.954 -0.814 -0.020 0.829 -0.657 1.064 RESID 44 (S): 2.708 -1.450 -0.523 0.021 -1.241 0.055 RESID 45 (E): -0.949 0.056 0.266 -1.665 0.003 -0.810 RESID 46 (Q): 1.712 -0.261 -1.020 0.132 -0.535 -0.003 RESID 47 (Y): 0.479 -0.113 ----- 2.149 -0.133 0.009 RESID 48 (P): ----- 0.088 0.176 0.392 -0.285 ----- RESID 49 (Q): 2.251 0.172 -0.774 -0.686 0.144 1.174 RESID 50 (A): 5.750 0.138 -1.472 -0.130 0.917 0.692 RESID 51 (D): -0.927 0.637 -0.010 -0.503 0.524 -0.082 RESID 52 (F): 2.145 0.123 0.792 1.894 2.100 1.783 RESID 53 (Y): -1.785 0.149 -0.115 -1.047 3.467 0.408 RESID 54 (K): -5.488 -0.091 -0.985 -1.085 -1.448 -0.703 RESID 55 (L): 2.455 0.004 -0.637 1.299 0.219 -0.042 RESID 56 (D): 3.722 -0.487 2.142 -0.307 -1.597 0.421 RESID 57 (V): -0.004 -0.587 -0.464 1.279 -1.390 -0.014 RESID 58 (D): -0.896 0.096 -0.188 -1.070 -0.739 0.437 RESID 59 (E): 1.383 -0.052 -0.359 -0.310 0.880 -0.698 RESID 60 (L): 0.540 0.195 0.275 -0.408 2.083 -0.514 RESID 61 (G): 0.893 ----- 0.879 0.985 ----- 0.153 RESID 62 (D): -0.433 -0.255 0.971 -0.808 -1.085 0.597 RESID 63 (V): 1.204 -0.347 1.689 -0.378 0.077 -0.407 RESID 64 (A): 1.813 -0.136 -1.297 0.661 -0.683 -0.478 RESID 65 (Q): 1.477 0.034 2.400 1.034 -0.561 0.304 RESID 66 (K): 1.676 0.032 -0.089 0.645 0.087 0.278 RESID 67 (N): -0.002 0.382 -2.918 1.148 0.630 -0.381 RESID 68 (E): -1.487 -0.174 1.883 -0.330 -1.776 -0.098 RESID 69 (V): 2.352 -0.458 1.372 1.255 -1.594 -0.091 RESID 70 (S): -1.621 -0.203 -2.137 -0.604 0.328 -0.107 RESID 71 (A): 1.382 -0.128 -0.219 0.029 0.865 -0.171 RESID 72 (M): -0.547 -0.104 ----- -0.400 1.154 0.100 RESID 73 (P): ----- 0.063 0.262 0.750 1.035 ----- RESID 74 (T): -1.514 -0.029 -1.425 1.404 0.930 -1.366 RESID 75 (L): 4.542 -0.075 -0.648 -0.731 -0.493 0.127 RESID 76 (L): -0.395 0.064 -0.855 -0.568 0.448 0.122 RESID 77 (L): -2.074 -0.266 -0.840 1.252 -0.229 -0.831 RESID 78 (F): -1.079 0.504 0.269 -0.605 0.152 1.119 RESID 79 (K): -3.575 -0.445 1.425 2.469 0.764 -0.609 RESID 80 (N): 0.726 -0.111 -0.058 0.624 1.579 -0.114 RESID 81 (G): -0.713 ----- -0.695 0.349 ----- -0.143 RESID 82 (K): -0.308 -0.121 0.031 0.230 -0.071 -0.398 RESID 83 (E): 5.489 0.405 0.256 -0.602 0.335 0.123 RESID 84 (V): 8.481 0.037 0.637 -0.786 -1.141 1.014 RESID 85 (A): -1.213 -0.136 -0.613 0.529 0.656 0.042 RESID 86 (K): -2.020 -0.280 0.409 -0.025 -0.335 -0.271 RESID 87 (V): 1.029 0.226 -0.202 0.746 -1.184 -0.031 RESID 88 (V): 3.162 -0.244 0.971 1.173 0.594 0.418 RESID 89 (G): 4.683 ----- 0.529 -2.017 ----- 0.586 RESID 90 (A): -1.877 -0.030 -1.985 -2.324 -0.911 0.053 RESID 91 (N): -3.541 0.103 ----- 0.332 -0.687 -1.209 RESID 92 (P): ----- -0.171 ----- -4.556 ----- ----- RESID 93 (A): ----- -0.258 0.670 0.435 -0.120 ----- RESID 94 (A): -1.438 -0.110 0.881 -0.520 0.561 -1.210 RESID 95 (I): 1.961 -0.317 -0.597 1.781 0.587 -0.838 RESID 96 (K): -3.051 -0.753 -0.982 1.248 -0.111 0.623 RESID 97 (Q): -2.883 -0.183 0.095 0.112 -0.140 -0.609 RESID 98 (A): -2.058 -0.063 -0.566 -0.156 -0.142 0.112 RESID 99 (I): -1.010 -0.962 -1.150 3.136 2.388 -0.644 RESID 100 (A): -1.713 ----- 2.244 1.527 -0.037 0.869 RESID 101 (A): -6.308 -0.089 -0.695 0.333 -0.526 -0.651 RESID 102 (N): 0.930 0.148 -3.153 0.957 4.166 -1.104 DATA CS_STAT_INFO N RMS: 2.782 ppm Count: 93 Average Difference: 0.013 +/- 2.797 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 101 Average Difference: 0.089 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 92 Average Difference: 0.045 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 99 Average Difference: -0.188 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 1.220 ppm Count: 95 Average Difference: -0.141 +/- 1.219 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 93 Average Difference: 0.053 +/- 0.608 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.020 125.020 121.316 3.704 RESID 2 (V): HA 4.078 4.078 4.374 -0.296 RESID 2 (V): C 175.261 175.261 175.853 -0.592 RESID 2 (V): CA 61.049 61.049 61.272 -0.223 RESID 2 (V): CB 32.667 32.667 33.424 -0.757 RESID 2 (V): H 8.590 8.590 8.414 0.176 RESID 3 (T): N 125.759 125.759 122.917 2.842 RESID 3 (T): HA 4.138 4.138 4.265 -0.127 RESID 3 (T): C 173.129 173.129 173.483 -0.354 RESID 3 (T): CA 62.804 62.804 63.750 -0.946 RESID 3 (T): CB 69.547 69.547 69.691 -0.144 RESID 3 (T): H 7.778 7.778 8.379 -0.601 RESID 4 (Q): N 127.746 127.746 124.646 3.100 RESID 4 (Q): HA 4.739 4.739 4.739 0.000 RESID 4 (Q): C 176.754 176.754 175.699 1.055 RESID 4 (Q): CA 54.435 54.435 55.308 -0.873 RESID 4 (Q): CB 29.530 29.530 29.806 -0.276 RESID 4 (Q): H 8.975 8.975 8.427 0.548 RESID 5 (F): N 126.242 126.242 126.948 -0.706 RESID 5 (F): HA 4.817 4.817 4.857 -0.040 RESID 5 (F): C 176.102 176.102 176.415 -0.313 RESID 5 (F): CA 58.528 58.528 56.069 2.459 RESID 5 (F): CB 40.520 40.520 40.179 0.341 RESID 5 (F): H 8.422 8.422 8.745 -0.323 RESID 6 (K): N 119.482 119.482 118.568 0.914 RESID 6 (K): HA 4.621 4.621 4.547 0.074 RESID 6 (K): C 176.994 176.994 175.957 1.037 RESID 6 (K): CA 56.015 56.015 56.231 -0.216 RESID 6 (K): CB 34.132 34.132 35.354 -1.222 RESID 6 (K): H 9.822 9.822 8.686 1.136 RESID 7 (T): N 107.464 107.464 111.718 -4.254 RESID 7 (T): HA 4.597 4.597 4.559 0.038 RESID 7 (T): C 173.921 173.921 174.536 -0.615 RESID 7 (T): CA 59.155 59.155 59.714 -0.559 RESID 7 (T): CB 72.660 72.660 71.996 0.664 RESID 7 (T): H 7.484 7.484 8.025 -0.541 RESID 8 (A): N 123.987 123.987 123.854 0.133 RESID 8 (A): HA 3.709 3.709 4.077 -0.368 RESID 8 (A): C 179.409 179.409 179.263 0.146 RESID 8 (A): CA 55.002 55.002 54.826 0.176 RESID 8 (A): CB 18.090 18.090 17.975 0.115 RESID 8 (A): H 9.031 9.031 8.714 0.317 RESID 9 (S): N 112.387 112.387 114.825 -2.438 RESID 9 (S): HA 4.127 4.127 4.028 0.099 RESID 9 (S): C 177.070 177.070 176.755 0.315 RESID 9 (S): CA 61.109 61.109 61.844 -0.735 RESID 9 (S): CB 62.226 62.226 62.858 -0.632 RESID 9 (S): H 8.161 8.161 8.445 -0.284 RESID 10 (E): N 121.941 121.941 122.229 -0.288 RESID 10 (E): HA 3.851 3.851 3.819 0.032 RESID 10 (E): C 178.776 178.776 178.092 0.684 RESID 10 (E): CA 58.683 58.683 58.864 -0.181 RESID 10 (E): CB 31.004 31.004 29.267 1.736 RESID 10 (E): H 7.522 7.522 7.392 0.130 RESID 11 (F): N 120.541 120.541 120.060 0.481 RESID 11 (F): HA 2.846 2.846 3.048 -0.202 RESID 11 (F): C 174.944 174.944 176.746 -1.802 RESID 11 (F): CA 60.707 60.707 60.938 -0.231 RESID 11 (F): CB 37.738 37.738 38.759 -1.021 RESID 11 (F): H 6.624 6.624 7.159 -0.535 RESID 12 (D): N 117.847 117.847 118.913 -1.066 RESID 12 (D): HA 3.831 3.831 4.116 -0.285 RESID 12 (D): C 178.767 178.767 178.830 -0.063 RESID 12 (D): CA 57.218 57.218 57.694 -0.477 RESID 12 (D): CB 40.299 40.299 40.075 0.224 RESID 12 (D): H 7.637 7.637 8.246 -0.609 RESID 13 (S): N 111.904 111.904 115.695 -3.791 RESID 13 (S): HA 4.034 4.034 4.137 -0.103 RESID 13 (S): C 176.341 176.341 175.942 0.399 RESID 13 (S): CA 60.857 60.857 60.946 -0.089 RESID 13 (S): CB 63.144 63.144 63.044 0.100 RESID 13 (S): H 7.539 7.539 8.236 -0.697 RESID 14 (A): N 123.793 123.793 122.352 1.441 RESID 14 (A): HA 4.027 4.027 4.015 0.012 RESID 14 (A): C 180.358 180.358 179.623 0.735 RESID 14 (A): CA 54.840 54.840 54.051 0.789 RESID 14 (A): CB 18.826 18.826 18.650 0.176 RESID 14 (A): H 7.647 7.647 7.449 0.198 RESID 15 (I): N 106.782 106.782 119.592 -12.810 RESID 15 (I): HA 3.720 3.720 3.607 0.113 RESID 15 (I): C 176.012 176.012 177.965 -1.953 RESID 15 (I): CA 63.495 63.495 62.139 1.356 RESID 15 (I): CB 37.795 37.795 36.135 1.660 RESID 15 (I): H 7.146 7.146 7.859 -0.713 RESID 16 (A): N 122.248 122.248 119.571 2.677 RESID 16 (A): HA 4.031 4.031 4.239 -0.208 RESID 16 (A): C 177.072 177.072 177.193 -0.121 RESID 16 (A): CA 51.750 51.750 52.023 -0.273 RESID 16 (A): CB 18.370 18.370 18.344 0.026 RESID 16 (A): H 6.627 6.627 7.735 -1.108 RESID 17 (Q): N 115.254 115.254 118.825 -3.571 RESID 17 (Q): HA 4.219 4.219 4.241 -0.022 RESID 17 (Q): CA 55.898 55.898 55.343 0.555 RESID 17 (Q): CB 33.964 33.964 29.582 4.382 RESID 17 (Q): H 7.136 7.136 7.235 -0.099 RESID 18 (D): N 122.840 122.840 119.910 2.930 RESID 18 (D): HA 4.532 4.532 4.486 0.046 RESID 18 (D): C 175.348 175.348 175.241 0.107 RESID 18 (D): CA 53.510 53.510 53.603 -0.093 RESID 18 (D): CB 39.050 39.050 39.135 -0.085 RESID 18 (D): H 8.644 8.644 8.623 0.021 RESID 19 (K): N 118.503 118.503 115.533 2.970 RESID 19 (K): HA 4.383 4.383 4.531 -0.148 RESID 19 (K): C 173.289 173.289 175.054 -1.765 RESID 19 (K): CA 54.721 54.721 53.492 1.229 RESID 19 (K): CB 34.216 34.216 33.992 0.224 RESID 19 (K): H 7.939 7.939 7.508 0.431 RESID 20 (L): N 120.813 120.813 123.801 -2.988 RESID 20 (L): HA 4.709 4.709 4.678 0.031 RESID 20 (L): C 174.429 174.429 175.815 -1.386 RESID 20 (L): CA 55.787 55.787 55.220 0.567 RESID 20 (L): CB 41.561 41.561 41.669 -0.108 RESID 20 (L): H 8.625 8.625 8.768 -0.143 RESID 21 (V): N 128.813 128.813 127.826 0.987 RESID 21 (V): HA 4.265 4.265 4.379 -0.114 RESID 21 (V): C 174.618 174.618 174.923 -0.305 RESID 21 (V): CA 61.583 61.583 60.979 0.604 RESID 21 (V): CB 34.577 34.577 31.717 2.860 RESID 21 (V): H 9.251 9.251 9.293 -0.042 RESID 22 (V): N 130.243 130.243 129.204 1.039 RESID 22 (V): HA 4.263 4.263 4.227 0.036 RESID 22 (V): C 174.802 174.802 174.482 0.320 RESID 22 (V): CA 61.642 61.642 62.183 -0.541 RESID 22 (V): CB 32.824 32.824 31.696 1.128 RESID 22 (V): H 8.969 8.969 9.178 -0.209 RESID 23 (V): N 125.526 125.526 129.135 -3.609 RESID 23 (V): HA 4.652 4.652 4.927 -0.275 RESID 23 (V): C 174.086 174.086 174.772 -0.686 RESID 23 (V): CA 61.783 61.783 60.803 0.980 RESID 23 (V): CB 34.424 34.424 33.544 0.880 RESID 23 (V): H 9.555 9.555 8.732 0.823 RESID 24 (A): N 130.468 130.468 131.105 -0.637 RESID 24 (A): HA 5.003 5.003 4.995 0.008 RESID 24 (A): C 175.093 175.093 175.910 -0.817 RESID 24 (A): CA 51.109 51.109 50.822 0.288 RESID 24 (A): CB 19.543 19.543 19.878 -0.335 RESID 24 (A): H 9.004 9.004 9.391 -0.387 RESID 25 (F): N 124.289 124.289 126.437 -2.148 RESID 25 (F): HA 5.019 5.019 5.663 -0.644 RESID 25 (F): C 174.794 174.794 174.675 0.119 RESID 25 (F): CA 57.620 57.620 55.707 1.913 RESID 25 (F): CB 39.765 39.765 41.230 -1.465 RESID 25 (F): H 9.455 9.455 9.102 0.353 RESID 26 (Y): N 120.967 120.967 120.859 0.108 RESID 26 (Y): HA 5.351 5.351 5.015 0.336 RESID 26 (Y): C 171.352 171.352 173.143 -1.791 RESID 26 (Y): CA 54.831 54.831 55.358 -0.527 RESID 26 (Y): CB 42.934 42.934 40.938 1.996 RESID 26 (Y): H 8.908 8.908 8.455 0.453 RESID 27 (A): N 119.133 119.133 122.016 -2.883 RESID 27 (A): HA 4.559 4.559 4.415 0.144 RESID 27 (A): C 179.092 179.092 177.550 1.542 RESID 27 (A): CA 50.154 50.154 50.239 -0.085 RESID 27 (A): CB 21.950 21.950 19.660 2.289 RESID 27 (A): H 6.962 6.962 8.361 -1.399 RESID 28 (T): N 116.784 116.784 121.137 -4.353 RESID 28 (T): HA 3.867 3.867 4.079 -0.212 RESID 28 (T): C 174.957 174.957 174.874 0.083 RESID 28 (T): CA 64.820 64.820 65.414 -0.594 RESID 28 (T): CB 69.197 69.197 68.592 0.605 RESID 28 (T): H 10.053 10.053 8.723 1.330 RESID 29 (W): N 114.763 114.763 118.263 -3.500 RESID 29 (W): HA 4.522 4.522 4.645 -0.123 RESID 29 (W): C 175.478 175.478 175.896 -0.418 RESID 29 (W): CA 53.505 53.505 55.997 -2.492 RESID 29 (W): CB 29.344 29.344 28.593 0.750 RESID 29 (W): H 6.495 6.495 7.208 -0.713 RESID 30 (C): N 122.729 122.729 121.426 1.303 RESID 30 (C): HA 4.491 4.491 4.686 -0.195 RESID 30 (C): CA 58.502 58.502 58.897 -0.395 RESID 30 (C): CB 27.648 27.648 29.952 -2.304 RESID 30 (C): H 6.484 6.484 7.411 -0.927 RESID 33 (C): HA 3.960 3.960 4.126 -0.166 RESID 33 (C): C 176.605 176.605 175.472 1.133 RESID 33 (C): CA 63.563 63.563 61.639 1.923 RESID 33 (C): CB 28.227 28.227 27.816 0.411 RESID 34 (K): N 120.638 120.638 119.171 1.467 RESID 34 (K): HA 3.922 3.922 3.953 -0.031 RESID 34 (K): C 178.623 178.623 177.353 1.270 RESID 34 (K): CA 59.122 59.122 58.207 0.915 RESID 34 (K): CB 32.187 32.187 31.367 0.820 RESID 34 (K): H 7.828 7.828 7.363 0.465 RESID 35 (M): N 115.754 115.754 118.603 -2.849 RESID 35 (M): HA 4.230 4.230 4.352 -0.122 RESID 35 (M): C 177.927 177.927 177.261 0.666 RESID 35 (M): CA 56.931 56.931 55.690 1.241 RESID 35 (M): CB 32.038 32.038 33.152 -1.114 RESID 35 (M): H 7.612 7.612 7.503 0.109 RESID 36 (I): N 114.905 114.905 119.263 -4.358 RESID 36 (I): HA 4.252 4.252 3.763 0.489 RESID 36 (I): C 176.681 176.681 177.213 -0.532 RESID 36 (I): CA 60.143 60.143 61.976 -1.833 RESID 36 (I): CB 38.885 38.885 36.931 1.954 RESID 36 (I): H 7.399 7.399 7.374 0.025 RESID 37 (A): N 125.154 125.154 123.497 1.657 RESID 37 (A): HA 4.079 4.079 3.895 0.184 RESID 37 (A): CA 57.071 57.071 56.647 0.424 RESID 37 (A): CB 15.458 15.458 15.976 -0.518 RESID 37 (A): H 7.587 7.587 7.467 0.120 RESID 38 (P): HA 4.239 4.239 4.269 -0.030 RESID 38 (P): C 179.456 179.456 178.194 1.262 RESID 38 (P): CA 65.187 65.187 64.691 0.496 RESID 38 (P): CB 30.763 30.763 31.617 -0.854 RESID 39 (M): N 117.231 117.231 118.709 -1.478 RESID 39 (M): HA 3.854 3.854 3.977 -0.123 RESID 39 (M): C 177.388 177.388 177.411 -0.023 RESID 39 (M): CA 57.916 57.916 59.079 -1.163 RESID 39 (M): CB 32.238 32.238 32.410 -0.172 RESID 39 (M): H 7.051 7.051 7.576 -0.525 RESID 40 (I): N 117.419 117.419 118.807 -1.388 RESID 40 (I): HA 3.675 3.675 2.177 1.498 RESID 40 (I): C 177.699 177.699 177.031 0.668 RESID 40 (I): CA 63.669 63.669 64.336 -0.667 RESID 40 (I): CB 35.771 35.771 37.857 -2.086 RESID 40 (I): H 7.825 7.825 7.219 0.606 RESID 41 (E): N 119.014 119.014 120.116 -1.102 RESID 41 (E): HA 3.586 3.586 3.788 -0.202 RESID 41 (E): C 180.065 180.065 178.271 1.794 RESID 41 (E): CA 59.407 59.407 59.017 0.390 RESID 41 (E): CB 28.474 28.474 29.484 -1.010 RESID 41 (E): H 7.475 7.475 7.452 0.023 RESID 42 (K): N 120.988 120.988 119.842 1.146 RESID 42 (K): HA 3.917 3.917 3.961 -0.044 RESID 42 (K): C 179.895 179.895 178.815 1.080 RESID 42 (K): CA 59.034 59.034 58.156 0.879 RESID 42 (K): CB 30.845 30.845 31.616 -0.771 RESID 42 (K): H 7.402 7.402 7.488 -0.086 RESID 43 (F): N 118.946 118.946 117.809 1.137 RESID 43 (F): HA 3.164 3.164 3.975 -0.811 RESID 43 (F): C 177.806 177.806 177.812 -0.006 RESID 43 (F): CA 60.022 60.022 58.957 1.065 RESID 43 (F): CB 37.420 37.420 37.847 -0.428 RESID 43 (F): H 8.270 8.270 7.503 0.767 RESID 44 (S): N 116.035 116.035 112.248 3.787 RESID 44 (S): HA 2.873 2.873 4.323 -1.450 RESID 44 (S): C 175.522 175.522 176.002 -0.480 RESID 44 (S): CA 60.173 60.173 60.009 0.164 RESID 44 (S): CB 61.911 61.911 63.255 -1.344 RESID 44 (S): H 7.763 7.763 7.750 0.013 RESID 45 (E): N 120.563 120.563 121.258 -0.695 RESID 45 (E): HA 4.059 4.059 4.002 0.057 RESID 45 (E): C 177.798 177.798 177.756 0.042 RESID 45 (E): CA 57.303 57.303 58.759 -1.456 RESID 45 (E): CB 29.637 29.637 29.479 0.158 RESID 45 (E): H 6.888 6.888 7.685 -0.797 RESID 46 (Q): N 118.400 118.400 116.575 1.825 RESID 46 (Q): HA 3.927 3.927 4.151 -0.224 RESID 46 (Q): C 175.422 175.422 176.593 -1.171 RESID 46 (Q): CA 57.033 57.033 57.017 0.016 RESID 46 (Q): CB 29.690 29.690 29.882 -0.192 RESID 46 (Q): H 7.451 7.451 7.423 0.028 RESID 47 (Y): N 115.979 115.979 115.523 0.456 RESID 47 (Y): HA 4.983 4.983 5.124 -0.141 RESID 47 (Y): CA 56.084 56.084 53.921 2.163 RESID 47 (Y): CB 38.074 38.074 37.877 0.198 RESID 47 (Y): H 7.433 7.433 7.343 0.090 RESID 48 (P): HA 4.711 4.711 4.607 0.104 RESID 48 (P): C 177.453 177.453 177.231 0.222 RESID 48 (P): CA 64.294 64.294 64.051 0.243 RESID 48 (P): CB 31.870 31.870 32.040 -0.170 RESID 49 (Q): N 119.035 119.035 116.496 2.539 RESID 49 (Q): HA 4.360 4.360 4.264 0.096 RESID 49 (Q): C 174.990 174.990 175.693 -0.703 RESID 49 (Q): CA 56.460 56.460 56.459 0.001 RESID 49 (Q): CB 27.779 27.779 27.668 0.111 RESID 49 (Q): H 9.617 9.617 8.335 1.282 RESID 50 (A): N 127.008 127.008 121.866 5.142 RESID 50 (A): HA 5.047 5.047 4.541 0.506 RESID 50 (A): C 175.173 175.173 175.898 -0.725 RESID 50 (A): CA 50.049 50.049 50.923 -0.874 RESID 50 (A): CB 22.166 22.166 21.524 0.641 RESID 50 (A): H 8.170 8.170 7.495 0.675 RESID 51 (D): N 120.039 120.039 119.783 0.256 RESID 51 (D): HA 5.105 5.105 4.445 0.660 RESID 51 (D): C 174.707 174.707 174.890 -0.183 RESID 51 (D): CA 53.004 53.004 54.266 -1.262 RESID 51 (D): CB 44.273 44.273 43.215 1.058 RESID 51 (D): H 8.411 8.411 8.500 -0.089 RESID 52 (F): N 120.670 120.670 119.131 1.539 RESID 52 (F): HA 5.179 5.179 5.261 -0.082 RESID 52 (F): C 174.633 174.633 174.003 0.630 RESID 52 (F): CA 56.712 56.712 55.434 1.278 RESID 52 (F): CB 41.874 41.874 39.910 1.964 RESID 52 (F): H 8.943 8.943 7.266 1.677 RESID 53 (Y): N 120.949 120.949 122.462 -1.513 RESID 53 (Y): HA 5.477 5.477 5.340 0.137 RESID 53 (Y): C 174.507 174.507 174.223 0.284 RESID 53 (Y): CA 55.713 55.713 56.756 -1.043 RESID 53 (Y): CB 45.842 45.842 42.878 2.964 RESID 53 (Y): H 9.336 9.336 9.211 0.125 RESID 54 (K): N 115.771 115.771 119.211 -3.440 RESID 54 (K): HA 5.499 5.499 5.531 -0.032 RESID 54 (K): C 173.200 173.200 173.631 -0.431 RESID 54 (K): CA 53.495 53.495 55.043 -1.548 RESID 54 (K): CB 35.956 35.956 37.543 -1.587 RESID 54 (K): H 8.451 8.451 9.098 -0.647 RESID 55 (L): N 123.037 123.037 120.887 2.150 RESID 55 (L): HA 4.471 4.471 4.522 -0.051 RESID 55 (L): C 172.053 172.053 173.072 -1.019 RESID 55 (L): CA 55.386 55.386 54.752 0.634 RESID 55 (L): CB 45.813 45.813 46.110 -0.297 RESID 55 (L): H 8.783 8.783 8.729 0.054 RESID 56 (D): N 126.250 126.250 124.028 2.222 RESID 56 (D): HA 4.157 4.157 5.079 -0.922 RESID 56 (D): C 178.219 178.219 177.743 0.476 RESID 56 (D): CA 52.242 52.242 53.532 -1.290 RESID 56 (D): CB 40.748 40.748 41.188 -0.440 RESID 56 (D): H 8.580 8.580 8.502 0.078 RESID 57 (V): N 123.015 123.015 121.147 1.868 RESID 57 (V): HA 3.416 3.416 3.896 -0.480 RESID 57 (V): C 175.672 175.672 175.945 -0.273 RESID 57 (V): CA 64.696 64.696 64.594 0.103 RESID 57 (V): CB 31.003 31.003 32.077 -1.074 RESID 57 (V): H 8.767 8.767 8.310 0.457 RESID 58 (D): N 118.536 118.536 118.675 -0.139 RESID 58 (D): HA 4.695 4.695 4.593 0.102 RESID 58 (D): C 177.541 177.541 178.180 -0.639 RESID 58 (D): CA 56.159 56.159 57.082 -0.923 RESID 58 (D): CB 40.470 40.470 41.175 -0.705 RESID 58 (D): H 8.653 8.653 8.344 0.309 RESID 59 (E): N 119.610 119.610 118.298 1.312 RESID 59 (E): HA 4.353 4.353 4.296 0.057 RESID 59 (E): C 177.106 177.106 177.362 -0.256 RESID 59 (E): CA 57.369 57.369 57.750 -0.381 RESID 59 (E): CB 31.700 31.700 30.746 0.954 RESID 59 (E): H 7.596 7.596 7.684 -0.088 RESID 60 (L): N 121.513 121.513 120.949 0.564 RESID 60 (L): HA 4.912 4.912 4.745 0.167 RESID 60 (L): C 177.050 177.050 177.117 -0.067 RESID 60 (L): CA 52.364 52.364 53.317 -0.953 RESID 60 (L): CB 41.622 41.622 40.598 1.024 RESID 60 (L): H 7.689 7.689 8.326 -0.637 RESID 61 (G): N 111.170 111.170 109.977 1.193 RESID 61 (G): C 176.313 176.313 175.817 0.496 RESID 61 (G): CA 48.223 48.223 47.065 1.158 RESID 61 (G): H 8.218 8.218 8.571 -0.353 RESID 62 (D): N 119.711 119.711 120.730 -1.019 RESID 62 (D): HA 4.318 4.318 4.388 -0.070 RESID 62 (D): C 178.935 178.935 177.927 1.008 RESID 62 (D): CA 56.679 56.679 57.121 -0.442 RESID 62 (D): CB 39.263 39.263 40.378 -1.115 RESID 62 (D): H 9.141 9.141 8.586 0.555 RESID 63 (V): N 120.511 120.511 120.441 0.070 RESID 63 (V): HA 3.323 3.323 3.655 -0.332 RESID 63 (V): C 179.266 179.266 177.701 1.565 RESID 63 (V): CA 65.394 65.394 66.107 -0.713 RESID 63 (V): CB 31.292 31.292 31.619 -0.327 RESID 63 (V): H 7.275 7.275 7.811 -0.536 RESID 64 (A): N 122.711 122.711 120.787 1.924 RESID 64 (A): HA 3.790 3.790 3.982 -0.192 RESID 64 (A): C 178.540 178.540 179.931 -1.391 RESID 64 (A): CA 55.885 55.885 55.437 0.448 RESID 64 (A): CB 17.817 17.817 18.398 -0.582 RESID 64 (A): H 7.264 7.264 7.804 -0.540 RESID 65 (Q): N 117.988 117.988 116.582 1.406 RESID 65 (Q): HA 4.057 4.057 4.075 -0.018 RESID 65 (Q): C 180.544 180.544 178.744 1.800 RESID 65 (Q): CA 59.009 59.009 57.640 1.369 RESID 65 (Q): CB 28.301 28.301 28.380 -0.079 RESID 65 (Q): H 8.344 8.344 8.254 0.090 RESID 66 (K): N 120.050 120.050 119.409 0.641 RESID 66 (K): HA 4.054 4.054 4.008 0.046 RESID 66 (K): C 176.954 176.954 177.221 -0.267 RESID 66 (K): CA 58.817 58.817 58.255 0.562 RESID 66 (K): CB 32.179 32.179 32.071 0.108 RESID 66 (K): H 7.971 7.971 7.864 0.107 RESID 67 (N): N 114.553 114.553 115.398 -0.845 RESID 67 (N): HA 4.776 4.776 4.502 0.274 RESID 67 (N): C 171.614 171.614 174.812 -3.198 RESID 67 (N): CA 54.080 54.080 53.001 1.079 RESID 67 (N): CB 40.109 40.109 39.068 1.041 RESID 67 (N): H 7.064 7.064 7.354 -0.290 RESID 68 (E): N 114.491 114.491 113.117 1.374 RESID 68 (E): HA 3.741 3.741 3.860 -0.119 RESID 68 (E): C 175.660 175.660 174.575 1.085 RESID 68 (E): CA 57.006 57.006 57.296 -0.290 RESID 68 (E): CB 26.972 26.972 27.475 -0.503 RESID 68 (E): H 7.755 7.755 7.848 -0.093 RESID 69 (V): N 120.375 120.375 118.528 1.847 RESID 69 (V): HA 3.904 3.904 4.283 -0.379 RESID 69 (V): C 175.415 175.415 174.491 0.924 RESID 69 (V): CA 62.870 62.870 62.020 0.850 RESID 69 (V): CB 30.914 30.914 32.262 -1.348 RESID 69 (V): H 7.787 7.787 7.871 -0.084 RESID 70 (S): N 121.558 121.558 123.715 -2.157 RESID 70 (S): HA 4.488 4.488 4.567 -0.079 RESID 70 (S): C 172.616 172.616 174.671 -2.055 RESID 70 (S): CA 57.728 57.728 57.665 0.063 RESID 70 (S): CB 64.713 64.713 63.863 0.850 RESID 70 (S): H 8.565 8.565 8.690 -0.125 RESID 71 (A): N 125.848 125.848 125.136 0.712 RESID 71 (A): HA 4.579 4.579 4.498 0.081 RESID 71 (A): C 175.531 175.531 176.484 -0.953 RESID 71 (A): CA 51.492 51.492 52.308 -0.816 RESID 71 (A): CB 21.362 21.362 19.968 1.394 RESID 71 (A): H 7.861 7.861 8.117 -0.256 RESID 72 (M): N 118.991 118.991 120.990 -1.999 RESID 72 (M): HA 4.879 4.879 4.857 0.022 RESID 72 (M): CA 51.907 51.907 51.552 0.355 RESID 72 (M): CB 35.595 35.595 33.644 1.951 RESID 72 (M): H 8.553 8.553 8.441 0.112 RESID 73 (P): HA 5.006 5.006 4.697 0.309 RESID 73 (P): C 176.015 176.015 175.546 0.469 RESID 73 (P): CA 63.029 63.029 62.110 0.919 RESID 73 (P): CB 34.365 34.365 33.177 1.188 RESID 74 (T): N 114.577 114.577 115.460 -0.883 RESID 74 (T): HA 5.013 5.013 5.062 -0.049 RESID 74 (T): C 171.538 171.538 173.350 -1.812 RESID 74 (T): CA 63.556 63.556 62.188 1.368 RESID 74 (T): CB 73.238 73.238 72.305 0.933 RESID 74 (T): H 7.772 7.772 9.143 -1.371 RESID 75 (L): N 131.086 131.086 126.309 4.777 RESID 75 (L): HA 5.486 5.486 5.376 0.110 RESID 75 (L): C 174.827 174.827 175.414 -0.587 RESID 75 (L): CA 53.322 53.322 54.340 -1.018 RESID 75 (L): CB 44.149 44.149 44.008 0.141 RESID 75 (L): H 9.517 9.517 9.449 0.068 RESID 76 (L): N 123.573 123.573 125.197 -1.624 RESID 76 (L): HA 4.903 4.903 4.968 -0.065 RESID 76 (L): C 174.229 174.229 175.132 -0.903 RESID 76 (L): CA 53.487 53.487 53.962 -0.475 RESID 76 (L): CB 46.070 46.070 45.138 0.932 RESID 76 (L): H 9.214 9.214 9.216 -0.002 RESID 77 (L): N 123.032 123.032 125.213 -2.181 RESID 77 (L): HA 5.248 5.248 5.601 -0.353 RESID 77 (L): C 174.961 174.961 175.953 -0.992 RESID 77 (L): CA 54.729 54.729 53.373 1.355 RESID 77 (L): CB 42.691 42.691 42.827 -0.136 RESID 77 (L): H 8.189 8.189 9.109 -0.920 RESID 78 (F): N 121.929 121.929 122.854 -0.925 RESID 78 (F): HA 5.397 5.397 4.874 0.523 RESID 78 (F): C 174.427 174.427 174.084 0.343 RESID 78 (F): CA 56.381 56.381 56.965 -0.584 RESID 78 (F): CB 44.318 44.318 44.153 0.165 RESID 78 (F): H 9.748 9.748 9.072 0.676 RESID 79 (K): N 117.221 117.221 120.298 -3.077 RESID 79 (K): HA 4.813 4.813 5.188 -0.375 RESID 79 (K): C 177.709 177.709 176.080 1.629 RESID 79 (K): CA 57.422 57.422 55.461 1.961 RESID 79 (K): CB 36.270 36.270 35.542 0.728 RESID 79 (K): H 8.741 8.741 9.405 -0.664 RESID 80 (N): N 125.563 125.563 124.766 0.797 RESID 80 (N): HA 4.305 4.305 4.376 -0.071 RESID 80 (N): C 175.395 175.395 175.507 -0.112 RESID 80 (N): CA 54.469 54.469 53.795 0.674 RESID 80 (N): CB 37.671 37.671 36.017 1.654 RESID 80 (N): H 8.890 8.890 9.091 -0.201 RESID 81 (G): N 102.976 102.976 103.772 -0.796 RESID 81 (G): C 173.223 173.223 173.798 -0.575 RESID 81 (G): CA 45.645 45.645 45.372 0.273 RESID 81 (G): H 8.640 8.640 8.865 -0.225 RESID 82 (K): N 119.280 119.280 119.038 0.242 RESID 82 (K): HA 4.723 4.723 4.836 -0.113 RESID 82 (K): C 174.897 174.897 174.698 0.199 RESID 82 (K): CA 54.355 54.355 54.137 0.218 RESID 82 (K): CB 35.327 35.327 35.461 -0.134 RESID 82 (K): H 7.583 7.583 7.755 -0.172 RESID 83 (E): N 125.460 125.460 119.656 5.804 RESID 83 (E): HA 3.859 3.859 3.493 0.366 RESID 83 (E): C 177.249 177.249 176.950 0.299 RESID 83 (E): CA 56.959 56.959 57.856 -0.897 RESID 83 (E): CB 30.512 30.512 30.098 0.414 RESID 83 (E): H 8.818 8.818 8.677 0.141 RESID 84 (V): N 121.989 121.989 113.736 8.253 RESID 84 (V): HA 4.422 4.422 4.357 0.065 RESID 84 (V): C 175.625 175.625 174.889 0.736 RESID 84 (V): CA 61.083 61.083 61.912 -0.829 RESID 84 (V): CB 33.091 33.091 34.325 -1.234 RESID 84 (V): H 9.281 9.281 8.077 1.204 RESID 85 (A): N 121.284 121.284 122.472 -1.188 RESID 85 (A): HA 4.399 4.399 4.617 -0.218 RESID 85 (A): C 173.805 173.805 174.551 -0.746 RESID 85 (A): CA 52.656 52.656 52.167 0.489 RESID 85 (A): CB 21.987 21.987 21.242 0.745 RESID 85 (A): H 7.564 7.564 7.515 0.049 RESID 86 (K): N 119.558 119.558 120.413 -0.855 RESID 86 (K): HA 4.946 4.946 5.413 -0.467 RESID 86 (K): C 174.999 174.999 174.681 0.318 RESID 86 (K): CA 55.339 55.339 55.189 0.150 RESID 86 (K): CB 35.605 35.605 35.499 0.106 RESID 86 (K): H 8.000 8.000 8.201 -0.201 RESID 87 (V): N 126.118 126.118 123.398 2.720 RESID 87 (V): HA 4.703 4.703 4.453 0.250 RESID 87 (V): C 174.516 174.516 175.171 -0.655 RESID 87 (V): CA 61.379 61.379 61.545 -0.166 RESID 87 (V): CB 34.187 34.187 35.651 -1.464 RESID 87 (V): H 9.198 9.198 9.216 -0.018 RESID 88 (V): N 128.549 128.549 121.416 7.133 RESID 88 (V): HA 4.454 4.454 4.754 -0.300 RESID 88 (V): C 176.142 176.142 175.246 0.896 RESID 88 (V): CA 61.982 61.982 61.209 0.773 RESID 88 (V): CB 32.641 32.641 30.544 2.097 RESID 88 (V): H 9.031 9.031 8.503 0.528 RESID 89 (G): N 114.516 114.516 108.277 6.239 RESID 89 (G): C 173.063 173.063 173.272 -0.209 RESID 89 (G): CA 43.506 43.506 44.994 -1.488 RESID 89 (G): H 8.379 8.379 7.367 1.012 RESID 90 (A): N 122.292 122.292 124.167 -1.875 RESID 90 (A): HA 4.195 4.195 4.202 -0.007 RESID 90 (A): C 174.897 174.897 176.840 -1.943 RESID 90 (A): CA 50.439 50.439 52.789 -2.350 RESID 90 (A): CB 17.881 17.881 18.863 -0.983 RESID 90 (A): H 8.592 8.592 8.528 0.064 RESID 91 (N): N 120.220 120.220 124.383 -4.163 RESID 91 (N): HA 5.111 5.111 5.043 0.068 RESID 91 (N): CA 50.012 50.012 49.538 0.475 RESID 91 (N): CB 38.978 38.978 39.366 -0.388 RESID 91 (N): H 7.386 7.386 8.606 -1.220 RESID 92 (P): HA 4.028 4.028 4.174 -0.146 RESID 92 (P): CA 62.097 62.097 66.472 -4.375 RESID 93 (A): HA 4.095 4.095 4.334 -0.239 RESID 93 (A): C 180.205 180.205 179.664 0.541 RESID 93 (A): CA 55.166 55.166 54.515 0.651 RESID 93 (A): CB 17.981 17.981 18.110 -0.129 RESID 94 (A): N 120.499 120.499 122.682 -2.183 RESID 94 (A): HA 4.061 4.061 4.171 -0.110 RESID 94 (A): C 180.917 180.917 179.976 0.941 RESID 94 (A): CA 54.260 54.260 54.972 -0.712 RESID 94 (A): CB 18.798 18.798 18.382 0.416 RESID 94 (A): H 7.223 7.223 8.399 -1.176 RESID 95 (I): N 119.397 119.397 116.941 2.456 RESID 95 (I): HA 3.352 3.352 3.764 -0.412 RESID 95 (I): C 176.217 176.217 177.411 -1.194 RESID 95 (I): CA 65.953 65.953 61.945 4.008 RESID 95 (I): CB 38.380 38.380 36.698 1.682 RESID 95 (I): H 7.772 7.772 8.658 -0.886 RESID 96 (K): N 118.919 118.919 121.407 -2.488 RESID 96 (K): HA 3.017 3.017 3.816 -0.799 RESID 96 (K): C 177.824 177.824 179.465 -1.641 RESID 96 (K): CA 60.626 60.626 59.393 1.233 RESID 96 (K): CB 32.165 32.165 32.129 0.036 RESID 96 (K): H 8.112 8.112 7.395 0.717 RESID 97 (Q): N 115.480 115.480 118.628 -3.148 RESID 97 (Q): HA 3.852 3.852 4.025 -0.173 RESID 97 (Q): C 178.014 178.014 177.689 0.325 RESID 97 (Q): CA 58.583 58.583 58.120 0.463 RESID 97 (Q): CB 28.344 28.344 28.079 0.265 RESID 97 (Q): H 7.686 7.686 8.223 -0.537 RESID 98 (A): N 120.911 120.911 122.901 -1.990 RESID 98 (A): HA 3.930 3.930 3.977 -0.047 RESID 98 (A): C 179.544 179.544 179.990 -0.446 RESID 98 (A): CA 54.749 54.749 54.901 -0.152 RESID 98 (A): CB 17.915 17.915 17.918 -0.003 RESID 98 (A): H 7.446 7.446 7.361 0.085 RESID 99 (I): N 117.780 117.780 119.062 -1.282 RESID 99 (I): HA 3.047 3.047 3.975 -0.928 RESID 99 (I): C 177.087 177.087 178.220 -1.133 RESID 99 (I): CA 65.459 65.459 62.330 3.129 RESID 99 (I): CB 38.132 38.132 35.718 2.413 RESID 99 (I): H 7.735 7.735 8.140 -0.405 RESID 100 (A): N 119.516 119.516 120.913 -1.397 RESID 100 (A): C 180.431 180.431 178.215 2.216 RESID 100 (A): CA 55.245 55.245 53.763 1.482 RESID 100 (A): CB 18.293 18.293 18.227 0.066 RESID 100 (A): H 8.214 8.214 7.269 0.945 RESID 101 (A): N 115.674 115.674 122.057 -6.383 RESID 101 (A): HA 4.070 4.070 4.148 -0.078 RESID 101 (A): C 178.213 178.213 178.973 -0.760 RESID 101 (A): CA 53.884 53.884 53.538 0.346 RESID 101 (A): CB 19.043 19.043 19.569 -0.526 RESID 101 (A): H 7.619 7.619 8.242 -0.623 RESID 102 (N): N 115.986 115.986 115.350 0.636 RESID 102 (N): HA 4.784 4.784 4.570 0.214 RESID 102 (N): C 172.740 172.740 175.804 -3.064 RESID 102 (N): CA 54.300 54.300 53.703 0.597 RESID 102 (N): CB 42.889 42.889 38.851 4.038 RESID 102 (N): H 7.116 7.116 8.209 -1.093 N HA C CA CB H RESID 3 (T): 2.842 -0.127 -0.354 -0.946 -0.144 -0.601 RESID 4 (Q): 3.100 0.000 1.055 -0.873 -0.276 0.548 RESID 5 (F): -0.706 -0.040 -0.313 2.459 0.341 -0.323 RESID 6 (K): 0.914 0.074 1.037 -0.216 -1.222 1.136 RESID 7 (T): -4.254 0.038 -0.615 -0.559 0.664 -0.541 RESID 8 (A): 0.133 -0.368 0.146 0.176 0.115 0.317 RESID 9 (S): -2.438 0.099 0.315 -0.735 -0.632 -0.284 RESID 10 (E): -0.288 0.032 0.684 -0.181 1.736 0.130 RESID 11 (F): 0.481 -0.202 -1.802 -0.231 -1.021 -0.535 RESID 12 (D): -1.066 -0.285 -0.063 -0.477 0.224 -0.609 RESID 13 (S): -3.791 -0.103 0.399 -0.089 0.100 -0.697 RESID 14 (A): 1.441 0.012 0.735 0.789 0.176 0.198 RESID 15 (I): -12.810 0.113 -1.953 1.356 1.660 -0.713 RESID 16 (A): 2.677 -0.208 -0.121 -0.273 0.026 -1.108 RESID 17 (Q): -3.571 -0.022 ----- 0.555 4.382 -0.099 RESID 18 (D): 2.930 0.046 0.107 -0.093 -0.085 0.021 RESID 19 (K): 2.970 -0.148 -1.765 1.229 0.224 0.431 RESID 20 (L): -2.988 0.031 -1.386 0.567 -0.108 -0.143 RESID 21 (V): 0.987 -0.114 -0.305 0.604 2.860 -0.042 RESID 22 (V): 1.039 0.036 0.320 -0.541 1.128 -0.209 RESID 23 (V): -3.609 -0.275 -0.686 0.980 0.880 0.823 RESID 24 (A): -0.637 0.008 -0.817 0.288 -0.335 -0.387 RESID 25 (F): -2.148 -0.644 0.119 1.913 -1.465 0.353 RESID 26 (Y): 0.108 0.336 -1.791 -0.527 1.996 0.453 RESID 27 (A): -2.883 0.144 1.542 -0.085 2.289 -1.399 RESID 28 (T): -4.353 -0.212 0.083 -0.594 0.605 1.330 RESID 29 (W): -3.500 -0.123 -0.418 -2.492 0.750 -0.713 RESID 30 (C): 1.303 -0.195 ----- -0.395 -2.304 -0.927 RESID 33 (C): ----- -0.166 1.133 1.923 0.411 ----- RESID 34 (K): 1.467 -0.031 1.270 0.915 0.820 0.465 RESID 35 (M): -2.849 -0.122 0.666 1.241 -1.114 0.109 RESID 36 (I): -4.358 0.489 -0.532 -1.833 1.954 0.025 RESID 37 (A): 1.657 0.184 ----- 0.424 -0.518 0.120 RESID 38 (P): ----- -0.030 1.262 0.496 -0.854 ----- RESID 39 (M): -1.478 -0.123 -0.023 -1.163 -0.172 -0.525 RESID 40 (I): -1.388 1.498 0.668 -0.667 -2.086 0.606 RESID 41 (E): -1.102 -0.202 1.794 0.390 -1.010 0.023 RESID 42 (K): 1.146 -0.044 1.080 0.879 -0.771 -0.086 RESID 43 (F): 1.137 -0.811 -0.006 1.065 -0.428 0.767 RESID 44 (S): 3.787 -1.450 -0.480 0.164 -1.344 0.013 RESID 45 (E): -0.695 0.057 0.042 -1.456 0.158 -0.797 RESID 46 (Q): 1.825 -0.224 -1.171 0.016 -0.192 0.028 RESID 47 (Y): 0.456 -0.141 ----- 2.163 0.198 0.090 RESID 48 (P): ----- 0.104 0.222 0.243 -0.170 ----- RESID 49 (Q): 2.539 0.096 -0.703 0.001 0.111 1.282 RESID 50 (A): 5.142 0.506 -0.725 -0.874 0.641 0.675 RESID 51 (D): 0.256 0.660 -0.183 -1.262 1.058 -0.089 RESID 52 (F): 1.539 -0.082 0.630 1.278 1.964 1.677 RESID 53 (Y): -1.513 0.137 0.284 -1.043 2.964 0.125 RESID 54 (K): -3.440 -0.032 -0.431 -1.548 -1.587 -0.647 RESID 55 (L): 2.150 -0.051 -1.019 0.634 -0.297 0.054 RESID 56 (D): 2.222 -0.922 0.476 -1.290 -0.440 0.078 RESID 57 (V): 1.868 -0.480 -0.273 0.103 -1.074 0.457 RESID 58 (D): -0.139 0.102 -0.639 -0.923 -0.705 0.309 RESID 59 (E): 1.312 0.057 -0.256 -0.381 0.954 -0.088 RESID 60 (L): 0.564 0.167 -0.067 -0.953 1.024 -0.637 RESID 61 (G): 1.193 ----- 0.496 1.158 ----- -0.353 RESID 62 (D): -1.019 -0.070 1.008 -0.442 -1.115 0.555 RESID 63 (V): 0.070 -0.332 1.565 -0.713 -0.327 -0.536 RESID 64 (A): 1.924 -0.192 -1.391 0.448 -0.582 -0.540 RESID 65 (Q): 1.406 -0.018 1.800 1.369 -0.079 0.090 RESID 66 (K): 0.641 0.046 -0.267 0.562 0.108 0.107 RESID 67 (N): -0.845 0.274 -3.198 1.079 1.041 -0.290 RESID 68 (E): 1.374 -0.119 1.085 -0.290 -0.503 -0.093 RESID 69 (V): 1.847 -0.379 0.924 0.850 -1.348 -0.084 RESID 70 (S): -2.157 -0.079 -2.055 0.063 0.850 -0.125 RESID 71 (A): 0.712 0.081 -0.953 -0.816 1.394 -0.256 RESID 72 (M): -1.999 0.022 ----- 0.355 1.951 0.112 RESID 73 (P): ----- 0.309 0.469 0.919 1.188 ----- RESID 74 (T): -0.883 -0.049 -1.812 1.368 0.933 -1.371 RESID 75 (L): 4.777 0.110 -0.587 -1.018 0.141 0.068 RESID 76 (L): -1.624 -0.065 -0.903 -0.475 0.932 -0.002 RESID 77 (L): -2.181 -0.353 -0.992 1.355 -0.136 -0.920 RESID 78 (F): -0.925 0.523 0.343 -0.584 0.165 0.676 RESID 79 (K): -3.077 -0.375 1.629 1.961 0.728 -0.664 RESID 80 (N): 0.797 -0.071 -0.112 0.674 1.654 -0.201 RESID 81 (G): -0.796 ----- -0.575 0.273 ----- -0.225 RESID 82 (K): 0.242 -0.113 0.199 0.218 -0.134 -0.172 RESID 83 (E): 5.804 0.366 0.299 -0.897 0.414 0.141 RESID 84 (V): 8.253 0.065 0.736 -0.829 -1.234 1.204 RESID 85 (A): -1.188 -0.218 -0.746 0.489 0.745 0.049 RESID 86 (K): -0.855 -0.467 0.318 0.150 0.106 -0.201 RESID 87 (V): 2.720 0.250 -0.655 -0.166 -1.464 -0.018 RESID 88 (V): 7.133 -0.300 0.896 0.773 2.097 0.528 RESID 89 (G): 6.239 ----- -0.209 -1.488 ----- 1.012 RESID 90 (A): -1.875 -0.007 -1.943 -2.350 -0.983 0.064 RESID 91 (N): -4.163 0.068 ----- 0.475 -0.388 -1.220 RESID 92 (P): ----- -0.146 ----- -4.375 ----- ----- RESID 93 (A): ----- -0.239 0.541 0.651 -0.129 ----- RESID 94 (A): -2.183 -0.110 0.941 -0.712 0.416 -1.176 RESID 95 (I): 2.456 -0.412 -1.194 4.008 1.682 -0.886 RESID 96 (K): -2.488 -0.799 -1.641 1.233 0.036 0.717 RESID 97 (Q): -3.148 -0.173 0.325 0.463 0.265 -0.537 RESID 98 (A): -1.990 -0.047 -0.446 -0.152 -0.003 0.085 RESID 99 (I): -1.282 -0.928 -1.133 3.129 2.413 -0.405 RESID 100 (A): -1.397 ----- 2.216 1.482 0.066 0.945 RESID 101 (A): -6.383 -0.078 -0.760 0.346 -0.526 -0.623 RESID 102 (N): 0.636 0.214 -3.064 0.597 4.038 -1.093 DATA CS_STAT_INFO N RMS: 2.993 ppm Count: 93 Average Difference: 0.070 +/- 3.009 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 101 Average Difference: 0.064 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 92 Average Difference: 0.133 +/- 1.051 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 99 Average Difference: -0.112 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 1.240 ppm Count: 95 Average Difference: -0.271 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 93 Average Difference: 0.054 +/- 0.615 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.020 125.020 120.456 4.564 RESID 2 (V): HA 4.078 4.078 4.286 -0.208 RESID 2 (V): C 175.261 175.261 175.836 -0.575 RESID 2 (V): CA 61.049 61.049 60.714 0.335 RESID 2 (V): CB 32.667 32.667 34.185 -1.518 RESID 2 (V): H 8.590 8.590 8.164 0.426 RESID 3 (T): N 125.759 125.759 122.023 3.736 RESID 3 (T): HA 4.138 4.138 4.374 -0.236 RESID 3 (T): C 173.129 173.129 173.698 -0.569 RESID 3 (T): CA 62.804 62.804 62.899 -0.095 RESID 3 (T): CB 69.547 69.547 69.848 -0.301 RESID 3 (T): H 7.778 7.778 8.476 -0.698 RESID 4 (Q): N 127.746 127.746 125.078 2.668 RESID 4 (Q): HA 4.739 4.739 4.628 0.111 RESID 4 (Q): C 176.754 176.754 175.866 0.888 RESID 4 (Q): CA 54.435 54.435 55.489 -1.054 RESID 4 (Q): CB 29.530 29.530 29.229 0.301 RESID 4 (Q): H 8.975 8.975 8.558 0.417 RESID 5 (F): N 126.242 126.242 127.009 -0.767 RESID 5 (F): HA 4.817 4.817 4.412 0.405 RESID 5 (F): C 176.102 176.102 176.072 0.030 RESID 5 (F): CA 58.528 58.528 57.882 0.646 RESID 5 (F): CB 40.520 40.520 39.829 0.691 RESID 5 (F): H 8.422 8.422 8.788 -0.366 RESID 6 (K): N 119.482 119.482 117.370 2.112 RESID 6 (K): HA 4.621 4.621 4.550 0.071 RESID 6 (K): C 176.994 176.994 175.915 1.079 RESID 6 (K): CA 56.015 56.015 56.318 -0.303 RESID 6 (K): CB 34.132 34.132 34.054 0.077 RESID 6 (K): H 9.822 9.822 8.545 1.277 RESID 7 (T): N 107.464 107.464 109.315 -1.851 RESID 7 (T): HA 4.597 4.597 4.558 0.039 RESID 7 (T): C 173.921 173.921 174.072 -0.151 RESID 7 (T): CA 59.155 59.155 59.721 -0.566 RESID 7 (T): CB 72.660 72.660 71.694 0.966 RESID 7 (T): H 7.484 7.484 7.314 0.170 RESID 8 (A): N 123.987 123.987 122.578 1.409 RESID 8 (A): HA 3.709 3.709 4.009 -0.300 RESID 8 (A): C 179.409 179.409 179.042 0.367 RESID 8 (A): CA 55.002 55.002 54.872 0.130 RESID 8 (A): CB 18.090 18.090 18.293 -0.203 RESID 8 (A): H 9.031 9.031 8.777 0.254 RESID 9 (S): N 112.387 112.387 115.260 -2.873 RESID 9 (S): HA 4.127 4.127 3.967 0.160 RESID 9 (S): C 177.070 177.070 176.880 0.190 RESID 9 (S): CA 61.109 61.109 62.342 -1.233 RESID 9 (S): CB 62.226 62.226 62.681 -0.455 RESID 9 (S): H 8.161 8.161 7.742 0.419 RESID 10 (E): N 121.941 121.941 121.720 0.221 RESID 10 (E): HA 3.851 3.851 3.881 -0.030 RESID 10 (E): C 178.776 178.776 178.009 0.767 RESID 10 (E): CA 58.683 58.683 59.230 -0.547 RESID 10 (E): CB 31.004 31.004 29.086 1.918 RESID 10 (E): H 7.522 7.522 7.470 0.052 RESID 11 (F): N 120.541 120.541 119.546 0.995 RESID 11 (F): HA 2.846 2.846 2.895 -0.049 RESID 11 (F): C 174.944 174.944 176.935 -1.991 RESID 11 (F): CA 60.707 60.707 60.723 -0.016 RESID 11 (F): CB 37.738 37.738 38.761 -1.023 RESID 11 (F): H 6.624 6.624 7.128 -0.504 RESID 12 (D): N 117.847 117.847 118.303 -0.456 RESID 12 (D): HA 3.831 3.831 4.135 -0.304 RESID 12 (D): C 178.767 178.767 178.582 0.185 RESID 12 (D): CA 57.218 57.218 57.380 -0.163 RESID 12 (D): CB 40.299 40.299 40.744 -0.445 RESID 12 (D): H 7.637 7.637 8.202 -0.565 RESID 13 (S): N 111.904 111.904 115.269 -3.365 RESID 13 (S): HA 4.034 4.034 4.107 -0.073 RESID 13 (S): C 176.341 176.341 176.965 -0.624 RESID 13 (S): CA 60.857 60.857 61.251 -0.394 RESID 13 (S): CB 63.144 63.144 63.056 0.088 RESID 13 (S): H 7.539 7.539 8.123 -0.584 RESID 14 (A): N 123.793 123.793 123.981 -0.188 RESID 14 (A): HA 4.027 4.027 3.948 0.079 RESID 14 (A): C 180.358 180.358 179.554 0.804 RESID 14 (A): CA 54.840 54.840 54.579 0.261 RESID 14 (A): CB 18.826 18.826 18.073 0.753 RESID 14 (A): H 7.647 7.647 7.778 -0.131 RESID 15 (I): N 106.782 106.782 117.614 -10.832 RESID 15 (I): HA 3.720 3.720 3.676 0.044 RESID 15 (I): C 176.012 176.012 177.519 -1.507 RESID 15 (I): CA 63.495 63.495 61.935 1.560 RESID 15 (I): CB 37.795 37.795 36.167 1.628 RESID 15 (I): H 7.146 7.146 7.781 -0.635 RESID 16 (A): N 122.248 122.248 118.843 3.405 RESID 16 (A): HA 4.031 4.031 4.322 -0.291 RESID 16 (A): C 177.072 177.072 176.851 0.221 RESID 16 (A): CA 51.750 51.750 51.504 0.246 RESID 16 (A): CB 18.370 18.370 18.406 -0.036 RESID 16 (A): H 6.627 6.627 7.301 -0.674 RESID 17 (Q): N 115.254 115.254 118.382 -3.128 RESID 17 (Q): HA 4.219 4.219 4.318 -0.099 RESID 17 (Q): CA 55.898 55.898 54.991 0.907 RESID 17 (Q): CB 33.964 33.964 29.928 4.036 RESID 17 (Q): H 7.136 7.136 7.393 -0.257 RESID 18 (D): N 122.840 122.840 120.752 2.088 RESID 18 (D): HA 4.532 4.532 4.609 -0.077 RESID 18 (D): C 175.348 175.348 175.331 0.017 RESID 18 (D): CA 53.510 53.510 53.418 0.092 RESID 18 (D): CB 39.050 39.050 39.515 -0.465 RESID 18 (D): H 8.644 8.644 8.560 0.084 RESID 19 (K): N 118.503 118.503 114.701 3.802 RESID 19 (K): HA 4.383 4.383 4.454 -0.071 RESID 19 (K): C 173.289 173.289 174.382 -1.093 RESID 19 (K): CA 54.721 54.721 54.397 0.325 RESID 19 (K): CB 34.216 34.216 34.200 0.016 RESID 19 (K): H 7.939 7.939 7.239 0.700 RESID 20 (L): N 120.813 120.813 123.626 -2.813 RESID 20 (L): HA 4.709 4.709 4.751 -0.042 RESID 20 (L): C 174.429 174.429 176.051 -1.622 RESID 20 (L): CA 55.787 55.787 54.817 0.970 RESID 20 (L): CB 41.561 41.561 41.767 -0.206 RESID 20 (L): H 8.625 8.625 8.705 -0.080 RESID 21 (V): N 128.813 128.813 127.336 1.477 RESID 21 (V): HA 4.265 4.265 4.404 -0.139 RESID 21 (V): C 174.618 174.618 174.992 -0.374 RESID 21 (V): CA 61.583 61.583 61.839 -0.256 RESID 21 (V): CB 34.577 34.577 32.015 2.562 RESID 21 (V): H 9.251 9.251 9.225 0.026 RESID 22 (V): N 130.243 130.243 129.062 1.181 RESID 22 (V): HA 4.263 4.263 4.275 -0.012 RESID 22 (V): C 174.802 174.802 174.690 0.112 RESID 22 (V): CA 61.642 61.642 62.020 -0.378 RESID 22 (V): CB 32.824 32.824 31.835 0.989 RESID 22 (V): H 8.969 8.969 9.180 -0.211 RESID 23 (V): N 125.526 125.526 128.521 -2.995 RESID 23 (V): HA 4.652 4.652 5.055 -0.403 RESID 23 (V): C 174.086 174.086 174.886 -0.800 RESID 23 (V): CA 61.783 61.783 60.366 1.417 RESID 23 (V): CB 34.424 34.424 33.361 1.063 RESID 23 (V): H 9.555 9.555 8.768 0.787 RESID 24 (A): N 130.468 130.468 131.404 -0.936 RESID 24 (A): HA 5.003 5.003 4.966 0.037 RESID 24 (A): C 175.093 175.093 175.829 -0.736 RESID 24 (A): CA 51.109 51.109 50.664 0.445 RESID 24 (A): CB 19.543 19.543 20.389 -0.846 RESID 24 (A): H 9.004 9.004 9.371 -0.367 RESID 25 (F): N 124.289 124.289 126.552 -2.263 RESID 25 (F): HA 5.019 5.019 5.594 -0.575 RESID 25 (F): C 174.794 174.794 174.625 0.169 RESID 25 (F): CA 57.620 57.620 55.758 1.861 RESID 25 (F): CB 39.765 39.765 41.262 -1.497 RESID 25 (F): H 9.455 9.455 9.282 0.173 RESID 26 (Y): N 120.967 120.967 120.702 0.265 RESID 26 (Y): HA 5.351 5.351 4.909 0.443 RESID 26 (Y): C 171.352 171.352 172.767 -1.415 RESID 26 (Y): CA 54.831 54.831 55.889 -1.058 RESID 26 (Y): CB 42.934 42.934 40.776 2.158 RESID 26 (Y): H 8.908 8.908 8.336 0.572 RESID 27 (A): N 119.133 119.133 123.227 -4.094 RESID 27 (A): HA 4.559 4.559 5.441 -0.882 RESID 27 (A): C 179.092 179.092 178.827 0.265 RESID 27 (A): CA 50.154 50.154 49.090 1.063 RESID 27 (A): CB 21.950 21.950 20.454 1.496 RESID 27 (A): H 6.962 6.962 8.483 -1.521 RESID 28 (T): N 116.784 116.784 118.103 -1.319 RESID 28 (T): HA 3.867 3.867 4.179 -0.312 RESID 28 (T): C 174.957 174.957 175.441 -0.484 RESID 28 (T): CA 64.820 64.820 64.656 0.164 RESID 28 (T): CB 69.197 69.197 68.956 0.241 RESID 28 (T): H 10.053 10.053 9.329 0.724 RESID 29 (W): N 114.763 114.763 118.545 -3.782 RESID 29 (W): HA 4.522 4.522 4.749 -0.227 RESID 29 (W): C 175.478 175.478 176.092 -0.614 RESID 29 (W): CA 53.505 53.505 55.588 -2.083 RESID 29 (W): CB 29.344 29.344 28.544 0.800 RESID 29 (W): H 6.495 6.495 7.561 -1.066 RESID 30 (C): N 122.729 122.729 121.263 1.466 RESID 30 (C): HA 4.491 4.491 4.264 0.227 RESID 30 (C): CA 58.502 58.502 59.455 -0.953 RESID 30 (C): CB 27.648 27.648 29.483 -1.835 RESID 30 (C): H 6.484 6.484 7.150 -0.666 RESID 33 (C): HA 3.960 3.960 4.171 -0.211 RESID 33 (C): C 176.605 176.605 175.761 0.844 RESID 33 (C): CA 63.563 63.563 61.121 2.442 RESID 33 (C): CB 28.227 28.227 27.256 0.971 RESID 34 (K): N 120.638 120.638 119.449 1.189 RESID 34 (K): HA 3.922 3.922 3.921 0.001 RESID 34 (K): C 178.623 178.623 177.262 1.361 RESID 34 (K): CA 59.122 59.122 58.057 1.065 RESID 34 (K): CB 32.187 32.187 31.314 0.873 RESID 34 (K): H 7.828 7.828 7.322 0.505 RESID 35 (M): N 115.754 115.754 118.679 -2.925 RESID 35 (M): HA 4.230 4.230 4.319 -0.089 RESID 35 (M): C 177.927 177.927 177.042 0.885 RESID 35 (M): CA 56.931 56.931 57.426 -0.495 RESID 35 (M): CB 32.038 32.038 33.721 -1.683 RESID 35 (M): H 7.612 7.612 7.493 0.119 RESID 36 (I): N 114.905 114.905 119.847 -4.942 RESID 36 (I): HA 4.252 4.252 3.819 0.433 RESID 36 (I): C 176.681 176.681 177.150 -0.469 RESID 36 (I): CA 60.143 60.143 61.954 -1.811 RESID 36 (I): CB 38.885 38.885 37.201 1.684 RESID 36 (I): H 7.399 7.399 7.492 -0.093 RESID 37 (A): N 125.154 125.154 123.443 1.711 RESID 37 (A): HA 4.079 4.079 3.902 0.177 RESID 37 (A): CA 57.071 57.071 56.913 0.157 RESID 37 (A): CB 15.458 15.458 16.011 -0.553 RESID 37 (A): H 7.587 7.587 7.379 0.208 RESID 38 (P): HA 4.239 4.239 4.215 0.024 RESID 38 (P): C 179.456 179.456 177.991 1.465 RESID 38 (P): CA 65.187 65.187 64.954 0.233 RESID 38 (P): CB 30.763 30.763 31.580 -0.817 RESID 39 (M): N 117.231 117.231 118.016 -0.785 RESID 39 (M): HA 3.854 3.854 3.883 -0.029 RESID 39 (M): C 177.388 177.388 177.311 0.077 RESID 39 (M): CA 57.916 57.916 58.904 -0.988 RESID 39 (M): CB 32.238 32.238 32.403 -0.165 RESID 39 (M): H 7.051 7.051 7.585 -0.534 RESID 40 (I): N 117.419 117.419 118.875 -1.456 RESID 40 (I): HA 3.675 3.675 2.980 0.695 RESID 40 (I): C 177.699 177.699 177.399 0.300 RESID 40 (I): CA 63.669 63.669 64.374 -0.705 RESID 40 (I): CB 35.771 35.771 38.005 -2.234 RESID 40 (I): H 7.825 7.825 7.262 0.563 RESID 41 (E): N 119.014 119.014 119.230 -0.216 RESID 41 (E): HA 3.586 3.586 3.817 -0.231 RESID 41 (E): C 180.065 180.065 178.343 1.722 RESID 41 (E): CA 59.407 59.407 59.009 0.398 RESID 41 (E): CB 28.474 28.474 29.290 -0.816 RESID 41 (E): H 7.475 7.475 7.515 -0.040 RESID 42 (K): N 120.988 120.988 119.631 1.357 RESID 42 (K): HA 3.917 3.917 3.959 -0.042 RESID 42 (K): C 179.895 179.895 178.792 1.103 RESID 42 (K): CA 59.034 59.034 58.807 0.227 RESID 42 (K): CB 30.845 30.845 32.058 -1.213 RESID 42 (K): H 7.402 7.402 7.487 -0.085 RESID 43 (F): N 118.946 118.946 118.409 0.537 RESID 43 (F): HA 3.164 3.164 3.927 -0.763 RESID 43 (F): C 177.806 177.806 177.380 0.426 RESID 43 (F): CA 60.022 60.022 59.228 0.794 RESID 43 (F): CB 37.420 37.420 38.214 -0.794 RESID 43 (F): H 8.270 8.270 7.393 0.877 RESID 44 (S): N 116.035 116.035 112.176 3.859 RESID 44 (S): HA 2.873 2.873 4.364 -1.491 RESID 44 (S): C 175.522 175.522 176.069 -0.547 RESID 44 (S): CA 60.173 60.173 59.855 0.318 RESID 44 (S): CB 61.911 61.911 63.145 -1.234 RESID 44 (S): H 7.763 7.763 7.698 0.065 RESID 45 (E): N 120.563 120.563 121.471 -0.908 RESID 45 (E): HA 4.059 4.059 3.983 0.076 RESID 45 (E): C 177.798 177.798 177.623 0.175 RESID 45 (E): CA 57.303 57.303 58.921 -1.618 RESID 45 (E): CB 29.637 29.637 29.670 -0.033 RESID 45 (E): H 6.888 6.888 7.730 -0.842 RESID 46 (Q): N 118.400 118.400 116.782 1.618 RESID 46 (Q): HA 3.927 3.927 4.162 -0.235 RESID 46 (Q): C 175.422 175.422 176.535 -1.113 RESID 46 (Q): CA 57.033 57.033 56.983 0.050 RESID 46 (Q): CB 29.690 29.690 30.217 -0.527 RESID 46 (Q): H 7.451 7.451 7.424 0.027 RESID 47 (Y): N 115.979 115.979 115.712 0.267 RESID 47 (Y): HA 4.983 4.983 5.101 -0.118 RESID 47 (Y): CA 56.084 56.084 53.820 2.264 RESID 47 (Y): CB 38.074 38.074 38.073 0.001 RESID 47 (Y): H 7.433 7.433 7.488 -0.055 RESID 48 (P): HA 4.711 4.711 4.603 0.108 RESID 48 (P): C 177.453 177.453 177.097 0.356 RESID 48 (P): CA 64.294 64.294 64.035 0.259 RESID 48 (P): CB 31.870 31.870 32.106 -0.236 RESID 49 (Q): N 119.035 119.035 116.154 2.881 RESID 49 (Q): HA 4.360 4.360 4.207 0.153 RESID 49 (Q): C 174.990 174.990 175.507 -0.517 RESID 49 (Q): CA 56.460 56.460 56.811 -0.351 RESID 49 (Q): CB 27.779 27.779 27.524 0.255 RESID 49 (Q): H 9.617 9.617 8.514 1.103 RESID 50 (A): N 127.008 127.008 121.982 5.026 RESID 50 (A): HA 5.047 5.047 4.535 0.512 RESID 50 (A): C 175.173 175.173 176.316 -1.143 RESID 50 (A): CA 50.049 50.049 50.485 -0.436 RESID 50 (A): CB 22.166 22.166 21.126 1.040 RESID 50 (A): H 8.170 8.170 7.465 0.705 RESID 51 (D): N 120.039 120.039 121.179 -1.140 RESID 51 (D): HA 5.105 5.105 4.398 0.707 RESID 51 (D): C 174.707 174.707 174.835 -0.128 RESID 51 (D): CA 53.004 53.004 53.598 -0.594 RESID 51 (D): CB 44.273 44.273 42.380 1.893 RESID 51 (D): H 8.411 8.411 8.308 0.103 RESID 52 (F): N 120.670 120.670 120.287 0.383 RESID 52 (F): HA 5.179 5.179 5.175 0.004 RESID 52 (F): C 174.633 174.633 174.113 0.520 RESID 52 (F): CA 56.712 56.712 55.369 1.343 RESID 52 (F): CB 41.874 41.874 39.215 2.659 RESID 52 (F): H 8.943 8.943 7.275 1.668 RESID 53 (Y): N 120.949 120.949 122.815 -1.866 RESID 53 (Y): HA 5.477 5.477 5.485 -0.008 RESID 53 (Y): C 174.507 174.507 174.299 0.208 RESID 53 (Y): CA 55.713 55.713 56.582 -0.869 RESID 53 (Y): CB 45.842 45.842 42.734 3.108 RESID 53 (Y): H 9.336 9.336 9.128 0.208 RESID 54 (K): N 115.771 115.771 118.768 -2.997 RESID 54 (K): HA 5.499 5.499 5.483 0.016 RESID 54 (K): C 173.200 173.200 173.586 -0.386 RESID 54 (K): CA 53.495 53.495 54.959 -1.464 RESID 54 (K): CB 35.956 35.956 37.525 -1.569 RESID 54 (K): H 8.451 8.451 9.038 -0.587 RESID 55 (L): N 123.037 123.037 119.507 3.530 RESID 55 (L): HA 4.471 4.471 4.541 -0.070 RESID 55 (L): C 172.053 172.053 173.055 -1.002 RESID 55 (L): CA 55.386 55.386 54.273 1.113 RESID 55 (L): CB 45.813 45.813 46.227 -0.414 RESID 55 (L): H 8.783 8.783 8.539 0.244 RESID 56 (D): N 126.250 126.250 122.576 3.674 RESID 56 (D): HA 4.157 4.157 5.165 -1.008 RESID 56 (D): C 178.219 178.219 177.432 0.787 RESID 56 (D): CA 52.242 52.242 51.297 0.945 RESID 56 (D): CB 40.748 40.748 40.922 -0.174 RESID 56 (D): H 8.580 8.580 8.385 0.195 RESID 57 (V): N 123.015 123.015 126.883 -3.868 RESID 57 (V): HA 3.416 3.416 3.946 -0.529 RESID 57 (V): C 175.672 175.672 177.138 -1.466 RESID 57 (V): CA 64.696 64.696 65.166 -0.470 RESID 57 (V): CB 31.003 31.003 31.609 -0.606 RESID 57 (V): H 8.767 8.767 8.520 0.247 RESID 58 (D): N 118.536 118.536 118.102 0.434 RESID 58 (D): HA 4.695 4.695 4.648 0.047 RESID 58 (D): C 177.541 177.541 177.696 -0.155 RESID 58 (D): CA 56.159 56.159 56.868 -0.709 RESID 58 (D): CB 40.470 40.470 41.444 -0.973 RESID 58 (D): H 8.653 8.653 8.216 0.437 RESID 59 (E): N 119.610 119.610 118.663 0.947 RESID 59 (E): HA 4.353 4.353 4.270 0.083 RESID 59 (E): C 177.106 177.106 177.080 0.026 RESID 59 (E): CA 57.369 57.369 57.936 -0.567 RESID 59 (E): CB 31.700 31.700 30.812 0.888 RESID 59 (E): H 7.596 7.596 7.759 -0.163 RESID 60 (L): N 121.513 121.513 121.297 0.216 RESID 60 (L): HA 4.912 4.912 4.702 0.210 RESID 60 (L): C 177.050 177.050 176.650 0.400 RESID 60 (L): CA 52.364 52.364 53.601 -1.237 RESID 60 (L): CB 41.622 41.622 42.383 -0.761 RESID 60 (L): H 7.689 7.689 8.257 -0.568 RESID 61 (G): N 111.170 111.170 110.396 0.774 RESID 61 (G): C 176.313 176.313 175.427 0.886 RESID 61 (G): CA 48.223 48.223 46.985 1.238 RESID 61 (G): H 8.218 8.218 8.654 -0.436 RESID 62 (D): N 119.711 119.711 120.447 -0.736 RESID 62 (D): HA 4.318 4.318 4.389 -0.071 RESID 62 (D): C 178.935 178.935 177.893 1.042 RESID 62 (D): CA 56.679 56.679 56.317 0.362 RESID 62 (D): CB 39.263 39.263 40.364 -1.101 RESID 62 (D): H 9.141 9.141 8.504 0.637 RESID 63 (V): N 120.511 120.511 119.616 0.895 RESID 63 (V): HA 3.323 3.323 3.593 -0.270 RESID 63 (V): C 179.266 179.266 177.488 1.778 RESID 63 (V): CA 65.394 65.394 65.965 -0.571 RESID 63 (V): CB 31.292 31.292 31.808 -0.516 RESID 63 (V): H 7.275 7.275 7.697 -0.422 RESID 64 (A): N 122.711 122.711 120.864 1.847 RESID 64 (A): HA 3.790 3.790 3.929 -0.139 RESID 64 (A): C 178.540 178.540 179.714 -1.174 RESID 64 (A): CA 55.885 55.885 55.340 0.545 RESID 64 (A): CB 17.817 17.817 18.351 -0.534 RESID 64 (A): H 7.264 7.264 7.730 -0.466 RESID 65 (Q): N 117.988 117.988 116.714 1.274 RESID 65 (Q): HA 4.057 4.057 4.018 0.039 RESID 65 (Q): C 180.544 180.544 178.295 2.249 RESID 65 (Q): CA 59.009 59.009 57.944 1.065 RESID 65 (Q): CB 28.301 28.301 28.912 -0.611 RESID 65 (Q): H 8.344 8.344 8.045 0.299 RESID 66 (K): N 120.050 120.050 118.814 1.236 RESID 66 (K): HA 4.054 4.054 4.004 0.050 RESID 66 (K): C 176.954 176.954 176.987 -0.033 RESID 66 (K): CA 58.817 58.817 58.289 0.528 RESID 66 (K): CB 32.179 32.179 32.137 0.042 RESID 66 (K): H 7.971 7.971 7.861 0.110 RESID 67 (N): N 114.553 114.553 115.361 -0.808 RESID 67 (N): HA 4.776 4.776 4.398 0.378 RESID 67 (N): C 171.614 171.614 174.602 -2.988 RESID 67 (N): CA 54.080 54.080 52.790 1.290 RESID 67 (N): CB 40.109 40.109 38.535 1.574 RESID 67 (N): H 7.064 7.064 7.304 -0.240 RESID 68 (E): N 114.491 114.491 116.371 -1.880 RESID 68 (E): HA 3.741 3.741 3.874 -0.134 RESID 68 (E): C 175.660 175.660 174.459 1.201 RESID 68 (E): CA 57.006 57.006 57.281 -0.274 RESID 68 (E): CB 26.972 26.972 28.455 -1.483 RESID 68 (E): H 7.755 7.755 7.834 -0.079 RESID 69 (V): N 120.375 120.375 119.037 1.338 RESID 69 (V): HA 3.904 3.904 4.333 -0.429 RESID 69 (V): C 175.415 175.415 174.491 0.924 RESID 69 (V): CA 62.870 62.870 61.745 1.125 RESID 69 (V): CB 30.914 30.914 32.255 -1.341 RESID 69 (V): H 7.787 7.787 8.199 -0.412 RESID 70 (S): N 121.558 121.558 124.011 -2.453 RESID 70 (S): HA 4.488 4.488 4.565 -0.077 RESID 70 (S): C 172.616 172.616 174.942 -2.326 RESID 70 (S): CA 57.728 57.728 58.610 -0.882 RESID 70 (S): CB 64.713 64.713 63.835 0.878 RESID 70 (S): H 8.565 8.565 8.666 -0.101 RESID 71 (A): N 125.848 125.848 124.946 0.902 RESID 71 (A): HA 4.579 4.579 4.506 0.073 RESID 71 (A): C 175.531 175.531 175.970 -0.439 RESID 71 (A): CA 51.492 51.492 51.867 -0.375 RESID 71 (A): CB 21.362 21.362 19.831 1.531 RESID 71 (A): H 7.861 7.861 7.912 -0.051 RESID 72 (M): N 118.991 118.991 117.541 1.450 RESID 72 (M): HA 4.879 4.879 5.110 -0.231 RESID 72 (M): CA 51.907 51.907 52.689 -0.782 RESID 72 (M): CB 35.595 35.595 35.419 0.176 RESID 72 (M): H 8.553 8.553 8.276 0.277 RESID 73 (P): HA 5.006 5.006 4.847 0.159 RESID 73 (P): C 176.015 176.015 176.209 -0.194 RESID 73 (P): CA 63.029 63.029 62.439 0.590 RESID 73 (P): CB 34.365 34.365 33.268 1.097 RESID 74 (T): N 114.577 114.577 116.298 -1.721 RESID 74 (T): HA 5.013 5.013 5.008 0.005 RESID 74 (T): C 171.538 171.538 173.023 -1.485 RESID 74 (T): CA 63.556 63.556 61.914 1.642 RESID 74 (T): CB 73.238 73.238 72.795 0.443 RESID 74 (T): H 7.772 7.772 9.124 -1.352 RESID 75 (L): N 131.086 131.086 125.949 5.137 RESID 75 (L): HA 5.486 5.486 5.445 0.041 RESID 75 (L): C 174.827 174.827 175.305 -0.478 RESID 75 (L): CA 53.322 53.322 54.220 -0.898 RESID 75 (L): CB 44.149 44.149 44.297 -0.148 RESID 75 (L): H 9.517 9.517 9.419 0.098 RESID 76 (L): N 123.573 123.573 124.715 -1.142 RESID 76 (L): HA 4.903 4.903 4.859 0.044 RESID 76 (L): C 174.229 174.229 175.063 -0.834 RESID 76 (L): CA 53.487 53.487 54.006 -0.519 RESID 76 (L): CB 46.070 46.070 45.425 0.645 RESID 76 (L): H 9.214 9.214 9.141 0.073 RESID 77 (L): N 123.032 123.032 125.076 -2.044 RESID 77 (L): HA 5.248 5.248 5.596 -0.348 RESID 77 (L): C 174.961 174.961 175.929 -0.968 RESID 77 (L): CA 54.729 54.729 53.441 1.288 RESID 77 (L): CB 42.691 42.691 42.913 -0.222 RESID 77 (L): H 8.189 8.189 9.105 -0.916 RESID 78 (F): N 121.929 121.929 122.966 -1.037 RESID 78 (F): HA 5.397 5.397 4.845 0.552 RESID 78 (F): C 174.427 174.427 174.136 0.291 RESID 78 (F): CA 56.381 56.381 56.959 -0.578 RESID 78 (F): CB 44.318 44.318 44.076 0.242 RESID 78 (F): H 9.748 9.748 8.760 0.988 RESID 79 (K): N 117.221 117.221 120.184 -2.963 RESID 79 (K): HA 4.813 4.813 5.125 -0.312 RESID 79 (K): C 177.709 177.709 176.264 1.445 RESID 79 (K): CA 57.422 57.422 55.826 1.596 RESID 79 (K): CB 36.270 36.270 35.399 0.871 RESID 79 (K): H 8.741 8.741 9.211 -0.470 RESID 80 (N): N 125.563 125.563 125.833 -0.270 RESID 80 (N): HA 4.305 4.305 4.477 -0.172 RESID 80 (N): C 175.395 175.395 175.320 0.075 RESID 80 (N): CA 54.469 54.469 53.762 0.707 RESID 80 (N): CB 37.671 37.671 37.183 0.488 RESID 80 (N): H 8.890 8.890 9.048 -0.158 RESID 81 (G): N 102.976 102.976 103.828 -0.852 RESID 81 (G): C 173.223 173.223 173.611 -0.388 RESID 81 (G): CA 45.645 45.645 45.668 -0.023 RESID 81 (G): H 8.640 8.640 8.739 -0.099 RESID 82 (K): N 119.280 119.280 118.495 0.785 RESID 82 (K): HA 4.723 4.723 4.780 -0.057 RESID 82 (K): C 174.897 174.897 174.605 0.292 RESID 82 (K): CA 54.355 54.355 54.216 0.139 RESID 82 (K): CB 35.327 35.327 35.370 -0.043 RESID 82 (K): H 7.583 7.583 7.622 -0.039 RESID 83 (E): N 125.460 125.460 119.995 5.465 RESID 83 (E): HA 3.859 3.859 3.432 0.427 RESID 83 (E): C 177.249 177.249 176.947 0.302 RESID 83 (E): CA 56.959 56.959 57.680 -0.721 RESID 83 (E): CB 30.512 30.512 30.242 0.270 RESID 83 (E): H 8.818 8.818 8.727 0.091 RESID 84 (V): N 121.989 121.989 115.769 6.220 RESID 84 (V): HA 4.422 4.422 4.321 0.102 RESID 84 (V): C 175.625 175.625 174.503 1.122 RESID 84 (V): CA 61.083 61.083 61.799 -0.716 RESID 84 (V): CB 33.091 33.091 34.366 -1.275 RESID 84 (V): H 9.281 9.281 8.266 1.015 RESID 85 (A): N 121.284 121.284 122.735 -1.451 RESID 85 (A): HA 4.399 4.399 4.559 -0.160 RESID 85 (A): C 173.805 173.805 174.570 -0.765 RESID 85 (A): CA 52.656 52.656 52.065 0.591 RESID 85 (A): CB 21.987 21.987 21.482 0.505 RESID 85 (A): H 7.564 7.564 7.688 -0.124 RESID 86 (K): N 119.558 119.558 120.801 -1.243 RESID 86 (K): HA 4.946 4.946 5.342 -0.396 RESID 86 (K): C 174.999 174.999 174.656 0.343 RESID 86 (K): CA 55.339 55.339 55.141 0.198 RESID 86 (K): CB 35.605 35.605 35.165 0.440 RESID 86 (K): H 8.000 8.000 8.240 -0.240 RESID 87 (V): N 126.118 126.118 123.211 2.907 RESID 87 (V): HA 4.703 4.703 4.505 0.198 RESID 87 (V): C 174.516 174.516 175.090 -0.574 RESID 87 (V): CA 61.379 61.379 61.266 0.113 RESID 87 (V): CB 34.187 34.187 35.811 -1.624 RESID 87 (V): H 9.198 9.198 9.150 0.048 RESID 88 (V): N 128.549 128.549 120.738 7.811 RESID 88 (V): HA 4.454 4.454 4.473 -0.019 RESID 88 (V): C 176.142 176.142 175.136 1.006 RESID 88 (V): CA 61.982 61.982 61.002 0.980 RESID 88 (V): CB 32.641 32.641 30.781 1.860 RESID 88 (V): H 9.031 9.031 8.555 0.476 RESID 89 (G): N 114.516 114.516 108.338 6.178 RESID 89 (G): C 173.063 173.063 173.331 -0.268 RESID 89 (G): CA 43.506 43.506 45.015 -1.509 RESID 89 (G): H 8.379 8.379 7.294 1.085 RESID 90 (A): N 122.292 122.292 124.500 -2.208 RESID 90 (A): HA 4.195 4.195 4.258 -0.063 RESID 90 (A): C 174.897 174.897 176.787 -1.890 RESID 90 (A): CA 50.439 50.439 52.628 -2.189 RESID 90 (A): CB 17.881 17.881 18.477 -0.596 RESID 90 (A): H 8.592 8.592 8.533 0.059 RESID 91 (N): N 120.220 120.220 125.152 -4.932 RESID 91 (N): HA 5.111 5.111 5.132 -0.021 RESID 91 (N): CA 50.012 50.012 49.862 0.150 RESID 91 (N): CB 38.978 38.978 40.585 -1.607 RESID 91 (N): H 7.386 7.386 8.411 -1.025 RESID 92 (P): HA 4.028 4.028 4.267 -0.239 RESID 92 (P): CA 62.097 62.097 66.631 -4.534 RESID 93 (A): HA 4.095 4.095 4.298 -0.203 RESID 93 (A): C 180.205 180.205 179.821 0.384 RESID 93 (A): CA 55.166 55.166 54.702 0.464 RESID 93 (A): CB 17.981 17.981 18.037 -0.056 RESID 94 (A): N 120.499 120.499 121.145 -0.646 RESID 94 (A): HA 4.061 4.061 4.153 -0.092 RESID 94 (A): C 180.917 180.917 179.412 1.505 RESID 94 (A): CA 54.260 54.260 54.481 -0.221 RESID 94 (A): CB 18.798 18.798 18.866 -0.068 RESID 94 (A): H 7.223 7.223 8.300 -1.077 RESID 95 (I): N 119.397 119.397 118.403 0.994 RESID 95 (I): HA 3.352 3.352 3.802 -0.450 RESID 95 (I): C 176.217 176.217 177.190 -0.973 RESID 95 (I): CA 65.953 65.953 62.053 3.900 RESID 95 (I): CB 38.380 38.380 36.711 1.669 RESID 95 (I): H 7.772 7.772 8.649 -0.877 RESID 96 (K): N 118.919 118.919 121.689 -2.770 RESID 96 (K): HA 3.017 3.017 3.991 -0.974 RESID 96 (K): C 177.824 177.824 179.070 -1.246 RESID 96 (K): CA 60.626 60.626 59.673 0.953 RESID 96 (K): CB 32.165 32.165 32.378 -0.213 RESID 96 (K): H 8.112 8.112 8.127 -0.015 RESID 97 (Q): N 115.480 115.480 118.384 -2.904 RESID 97 (Q): HA 3.852 3.852 4.097 -0.245 RESID 97 (Q): C 178.014 178.014 177.749 0.265 RESID 97 (Q): CA 58.583 58.583 58.421 0.162 RESID 97 (Q): CB 28.344 28.344 28.669 -0.326 RESID 97 (Q): H 7.686 7.686 7.857 -0.171 RESID 98 (A): N 120.911 120.911 123.808 -2.897 RESID 98 (A): HA 3.930 3.930 3.994 -0.064 RESID 98 (A): C 179.544 179.544 179.583 -0.039 RESID 98 (A): CA 54.749 54.749 55.123 -0.374 RESID 98 (A): CB 17.915 17.915 18.016 -0.101 RESID 98 (A): H 7.446 7.446 7.424 0.022 RESID 99 (I): N 117.780 117.780 118.005 -0.225 RESID 99 (I): HA 3.047 3.047 3.587 -0.540 RESID 99 (I): C 177.087 177.087 178.172 -1.085 RESID 99 (I): CA 65.459 65.459 62.713 2.746 RESID 99 (I): CB 38.132 38.132 35.919 2.213 RESID 99 (I): H 7.735 7.735 8.485 -0.750 RESID 100 (A): N 119.516 119.516 121.106 -1.590 RESID 100 (A): C 180.431 180.431 178.600 1.831 RESID 100 (A): CA 55.245 55.245 54.365 0.880 RESID 100 (A): CB 18.293 18.293 18.086 0.207 RESID 100 (A): H 8.214 8.214 7.402 0.812 RESID 101 (A): N 115.674 115.674 121.057 -5.383 RESID 101 (A): HA 4.070 4.070 4.000 0.070 RESID 101 (A): C 178.213 178.213 179.305 -1.092 RESID 101 (A): CA 53.884 53.884 53.762 0.122 RESID 101 (A): CB 19.043 19.043 19.264 -0.221 RESID 101 (A): H 7.619 7.619 7.365 0.254 RESID 102 (N): N 115.986 115.986 114.795 1.191 RESID 102 (N): HA 4.784 4.784 4.556 0.228 RESID 102 (N): C 172.740 172.740 175.389 -2.649 RESID 102 (N): CA 54.300 54.300 54.510 -0.210 RESID 102 (N): CB 42.889 42.889 39.232 3.657 RESID 102 (N): H 7.116 7.116 8.526 -1.410 N HA C CA CB H RESID 3 (T): 3.736 -0.236 -0.569 -0.095 -0.301 -0.698 RESID 4 (Q): 2.668 0.111 0.888 -1.054 0.301 0.417 RESID 5 (F): -0.767 0.405 0.030 0.646 0.691 -0.366 RESID 6 (K): 2.112 0.071 1.079 -0.303 0.077 1.277 RESID 7 (T): -1.851 0.039 -0.151 -0.566 0.966 0.170 RESID 8 (A): 1.409 -0.300 0.367 0.130 -0.203 0.254 RESID 9 (S): -2.873 0.160 0.190 -1.233 -0.455 0.419 RESID 10 (E): 0.221 -0.030 0.767 -0.547 1.918 0.052 RESID 11 (F): 0.995 -0.049 -1.991 -0.016 -1.023 -0.504 RESID 12 (D): -0.456 -0.304 0.185 -0.163 -0.445 -0.565 RESID 13 (S): -3.365 -0.073 -0.624 -0.394 0.088 -0.584 RESID 14 (A): -0.188 0.079 0.804 0.261 0.753 -0.131 RESID 15 (I): -10.832 0.044 -1.507 1.560 1.628 -0.635 RESID 16 (A): 3.405 -0.291 0.221 0.246 -0.036 -0.674 RESID 17 (Q): -3.128 -0.099 ----- 0.907 4.036 -0.257 RESID 18 (D): 2.088 -0.077 0.017 0.092 -0.465 0.084 RESID 19 (K): 3.802 -0.071 -1.093 0.325 0.016 0.700 RESID 20 (L): -2.813 -0.042 -1.622 0.970 -0.206 -0.080 RESID 21 (V): 1.477 -0.139 -0.374 -0.256 2.562 0.026 RESID 22 (V): 1.181 -0.012 0.112 -0.378 0.989 -0.211 RESID 23 (V): -2.995 -0.403 -0.800 1.417 1.063 0.787 RESID 24 (A): -0.936 0.037 -0.736 0.445 -0.846 -0.367 RESID 25 (F): -2.263 -0.575 0.169 1.861 -1.497 0.173 RESID 26 (Y): 0.265 0.443 -1.415 -1.058 2.158 0.572 RESID 27 (A): -4.094 -0.882 0.265 1.063 1.496 -1.521 RESID 28 (T): -1.319 -0.312 -0.484 0.164 0.241 0.724 RESID 29 (W): -3.782 -0.227 -0.614 -2.083 0.800 -1.066 RESID 30 (C): 1.466 0.227 ----- -0.953 -1.835 -0.666 RESID 33 (C): ----- -0.211 0.844 2.442 0.971 ----- RESID 34 (K): 1.189 0.001 1.361 1.065 0.873 0.505 RESID 35 (M): -2.925 -0.089 0.885 -0.495 -1.683 0.119 RESID 36 (I): -4.942 0.433 -0.469 -1.811 1.684 -0.093 RESID 37 (A): 1.711 0.177 ----- 0.157 -0.553 0.208 RESID 38 (P): ----- 0.024 1.465 0.233 -0.817 ----- RESID 39 (M): -0.785 -0.029 0.077 -0.988 -0.165 -0.534 RESID 40 (I): -1.456 0.695 0.300 -0.705 -2.234 0.563 RESID 41 (E): -0.216 -0.231 1.722 0.398 -0.816 -0.040 RESID 42 (K): 1.357 -0.042 1.103 0.227 -1.213 -0.085 RESID 43 (F): 0.537 -0.763 0.426 0.794 -0.794 0.877 RESID 44 (S): 3.859 -1.491 -0.547 0.318 -1.234 0.065 RESID 45 (E): -0.908 0.076 0.175 -1.618 -0.033 -0.842 RESID 46 (Q): 1.618 -0.235 -1.113 0.050 -0.527 0.027 RESID 47 (Y): 0.267 -0.118 ----- 2.264 0.001 -0.055 RESID 48 (P): ----- 0.108 0.356 0.259 -0.236 ----- RESID 49 (Q): 2.881 0.153 -0.517 -0.351 0.255 1.103 RESID 50 (A): 5.026 0.512 -1.143 -0.436 1.040 0.705 RESID 51 (D): -1.140 0.707 -0.128 -0.594 1.893 0.103 RESID 52 (F): 0.383 0.004 0.520 1.343 2.659 1.668 RESID 53 (Y): -1.866 -0.008 0.208 -0.869 3.108 0.208 RESID 54 (K): -2.997 0.016 -0.386 -1.464 -1.569 -0.587 RESID 55 (L): 3.530 -0.070 -1.002 1.113 -0.414 0.244 RESID 56 (D): 3.674 -1.008 0.787 0.945 -0.174 0.195 RESID 57 (V): -3.868 -0.529 -1.466 -0.470 -0.606 0.247 RESID 58 (D): 0.434 0.047 -0.155 -0.709 -0.973 0.437 RESID 59 (E): 0.947 0.083 0.026 -0.567 0.888 -0.163 RESID 60 (L): 0.216 0.210 0.400 -1.237 -0.761 -0.568 RESID 61 (G): 0.774 ----- 0.886 1.238 ----- -0.436 RESID 62 (D): -0.736 -0.071 1.042 0.362 -1.101 0.637 RESID 63 (V): 0.895 -0.270 1.778 -0.571 -0.516 -0.422 RESID 64 (A): 1.847 -0.139 -1.174 0.545 -0.534 -0.466 RESID 65 (Q): 1.274 0.039 2.249 1.065 -0.611 0.299 RESID 66 (K): 1.236 0.050 -0.033 0.528 0.042 0.110 RESID 67 (N): -0.808 0.378 -2.988 1.290 1.574 -0.240 RESID 68 (E): -1.880 -0.134 1.201 -0.274 -1.483 -0.079 RESID 69 (V): 1.338 -0.429 0.924 1.125 -1.341 -0.412 RESID 70 (S): -2.453 -0.077 -2.326 -0.882 0.878 -0.101 RESID 71 (A): 0.902 0.073 -0.439 -0.375 1.531 -0.051 RESID 72 (M): 1.450 -0.231 ----- -0.782 0.176 0.277 RESID 73 (P): ----- 0.159 -0.194 0.590 1.097 ----- RESID 74 (T): -1.721 0.005 -1.485 1.642 0.443 -1.352 RESID 75 (L): 5.137 0.041 -0.478 -0.898 -0.148 0.098 RESID 76 (L): -1.142 0.044 -0.834 -0.519 0.645 0.073 RESID 77 (L): -2.044 -0.348 -0.968 1.288 -0.222 -0.916 RESID 78 (F): -1.037 0.552 0.291 -0.578 0.242 0.988 RESID 79 (K): -2.963 -0.312 1.445 1.596 0.871 -0.470 RESID 80 (N): -0.270 -0.172 0.075 0.707 0.488 -0.158 RESID 81 (G): -0.852 ----- -0.388 -0.023 ----- -0.099 RESID 82 (K): 0.785 -0.057 0.292 0.139 -0.043 -0.039 RESID 83 (E): 5.465 0.427 0.302 -0.721 0.270 0.091 RESID 84 (V): 6.220 0.102 1.122 -0.716 -1.275 1.015 RESID 85 (A): -1.451 -0.160 -0.765 0.591 0.505 -0.124 RESID 86 (K): -1.243 -0.396 0.343 0.198 0.440 -0.240 RESID 87 (V): 2.907 0.198 -0.574 0.113 -1.624 0.048 RESID 88 (V): 7.811 -0.019 1.006 0.980 1.860 0.476 RESID 89 (G): 6.178 ----- -0.268 -1.509 ----- 1.085 RESID 90 (A): -2.208 -0.063 -1.890 -2.189 -0.596 0.059 RESID 91 (N): -4.932 -0.021 ----- 0.150 -1.607 -1.025 RESID 92 (P): ----- -0.239 ----- -4.534 ----- ----- RESID 93 (A): ----- -0.203 0.384 0.464 -0.056 ----- RESID 94 (A): -0.646 -0.092 1.505 -0.221 -0.068 -1.077 RESID 95 (I): 0.994 -0.450 -0.973 3.900 1.669 -0.877 RESID 96 (K): -2.770 -0.974 -1.246 0.953 -0.213 -0.015 RESID 97 (Q): -2.904 -0.245 0.265 0.162 -0.326 -0.171 RESID 98 (A): -2.897 -0.064 -0.039 -0.374 -0.101 0.022 RESID 99 (I): -0.225 -0.540 -1.085 2.746 2.213 -0.750 RESID 100 (A): -1.590 ----- 1.831 0.880 0.207 0.812 RESID 101 (A): -5.383 0.070 -1.092 0.122 -0.221 0.254 RESID 102 (N): 1.191 0.228 -2.649 -0.210 3.657 -1.410 DATA CS_STAT_INFO N RMS: 2.896 ppm Count: 93 Average Difference: 0.016 +/- 2.911 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 101 Average Difference: 0.071 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 92 Average Difference: 0.094 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 99 Average Difference: -0.087 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 1.229 ppm Count: 95 Average Difference: -0.171 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 93 Average Difference: 0.027 +/- 0.598 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.020 125.020 120.404 4.616 RESID 2 (V): HA 4.078 4.078 4.260 -0.182 RESID 2 (V): C 175.261 175.261 175.297 -0.036 RESID 2 (V): CA 61.049 61.049 60.661 0.388 RESID 2 (V): CB 32.667 32.667 34.132 -1.465 RESID 2 (V): H 8.590 8.590 8.360 0.230 RESID 3 (T): N 125.759 125.759 123.058 2.701 RESID 3 (T): HA 4.138 4.138 4.386 -0.248 RESID 3 (T): C 173.129 173.129 173.191 -0.062 RESID 3 (T): CA 62.804 62.804 62.765 0.039 RESID 3 (T): CB 69.547 69.547 69.877 -0.330 RESID 3 (T): H 7.778 7.778 8.490 -0.712 RESID 4 (Q): N 127.746 127.746 123.779 3.967 RESID 4 (Q): HA 4.739 4.739 4.589 0.150 RESID 4 (Q): C 176.754 176.754 175.539 1.215 RESID 4 (Q): CA 54.435 54.435 56.006 -1.571 RESID 4 (Q): CB 29.530 29.530 29.922 -0.392 RESID 4 (Q): H 8.975 8.975 8.500 0.475 RESID 5 (F): N 126.242 126.242 125.461 0.781 RESID 5 (F): HA 4.817 4.817 4.740 0.077 RESID 5 (F): C 176.102 176.102 176.358 -0.256 RESID 5 (F): CA 58.528 58.528 56.049 2.479 RESID 5 (F): CB 40.520 40.520 41.081 -0.561 RESID 5 (F): H 8.422 8.422 8.843 -0.421 RESID 6 (K): N 119.482 119.482 116.887 2.595 RESID 6 (K): HA 4.621 4.621 4.521 0.100 RESID 6 (K): C 176.994 176.994 175.562 1.432 RESID 6 (K): CA 56.015 56.015 56.322 -0.307 RESID 6 (K): CB 34.132 34.132 34.318 -0.186 RESID 6 (K): H 9.822 9.822 8.722 1.100 RESID 7 (T): N 107.464 107.464 107.912 -0.448 RESID 7 (T): HA 4.597 4.597 4.590 0.007 RESID 7 (T): C 173.921 173.921 174.271 -0.350 RESID 7 (T): CA 59.155 59.155 60.385 -1.230 RESID 7 (T): CB 72.660 72.660 72.067 0.593 RESID 7 (T): H 7.484 7.484 7.322 0.162 RESID 8 (A): N 123.987 123.987 123.427 0.560 RESID 8 (A): HA 3.709 3.709 4.001 -0.292 RESID 8 (A): C 179.409 179.409 178.409 1.000 RESID 8 (A): CA 55.002 55.002 54.559 0.443 RESID 8 (A): CB 18.090 18.090 18.221 -0.131 RESID 8 (A): H 9.031 9.031 8.927 0.104 RESID 9 (S): N 112.387 112.387 113.020 -0.633 RESID 9 (S): HA 4.127 4.127 3.993 0.134 RESID 9 (S): C 177.070 177.070 176.451 0.619 RESID 9 (S): CA 61.109 61.109 61.689 -0.580 RESID 9 (S): CB 62.226 62.226 62.651 -0.424 RESID 9 (S): H 8.161 8.161 8.199 -0.038 RESID 10 (E): N 121.941 121.941 121.423 0.518 RESID 10 (E): HA 3.851 3.851 3.802 0.049 RESID 10 (E): C 178.776 178.776 178.139 0.637 RESID 10 (E): CA 58.683 58.683 58.949 -0.266 RESID 10 (E): CB 31.004 31.004 28.884 2.120 RESID 10 (E): H 7.522 7.522 7.426 0.096 RESID 11 (F): N 120.541 120.541 119.486 1.055 RESID 11 (F): HA 2.846 2.846 3.065 -0.219 RESID 11 (F): C 174.944 174.944 177.230 -2.286 RESID 11 (F): CA 60.707 60.707 60.964 -0.257 RESID 11 (F): CB 37.738 37.738 38.886 -1.148 RESID 11 (F): H 6.624 6.624 7.179 -0.555 RESID 12 (D): N 117.847 117.847 118.542 -0.695 RESID 12 (D): HA 3.831 3.831 4.167 -0.336 RESID 12 (D): C 178.767 178.767 178.544 0.223 RESID 12 (D): CA 57.218 57.218 57.712 -0.494 RESID 12 (D): CB 40.299 40.299 40.746 -0.447 RESID 12 (D): H 7.637 7.637 8.579 -0.942 RESID 13 (S): N 111.904 111.904 115.954 -4.050 RESID 13 (S): HA 4.034 4.034 4.066 -0.032 RESID 13 (S): C 176.341 176.341 176.143 0.198 RESID 13 (S): CA 60.857 60.857 61.379 -0.522 RESID 13 (S): CB 63.144 63.144 62.992 0.152 RESID 13 (S): H 7.539 7.539 8.118 -0.579 RESID 14 (A): N 123.793 123.793 123.314 0.479 RESID 14 (A): HA 4.027 4.027 3.911 0.116 RESID 14 (A): C 180.358 180.358 179.289 1.069 RESID 14 (A): CA 54.840 54.840 54.550 0.290 RESID 14 (A): CB 18.826 18.826 18.260 0.566 RESID 14 (A): H 7.647 7.647 7.427 0.220 RESID 15 (I): N 106.782 106.782 119.135 -12.353 RESID 15 (I): HA 3.720 3.720 3.641 0.079 RESID 15 (I): C 176.012 176.012 177.986 -1.974 RESID 15 (I): CA 63.495 63.495 61.924 1.571 RESID 15 (I): CB 37.795 37.795 36.160 1.635 RESID 15 (I): H 7.146 7.146 7.868 -0.722 RESID 16 (A): N 122.248 122.248 119.470 2.778 RESID 16 (A): HA 4.031 4.031 4.250 -0.219 RESID 16 (A): C 177.072 177.072 177.213 -0.141 RESID 16 (A): CA 51.750 51.750 52.077 -0.327 RESID 16 (A): CB 18.370 18.370 18.227 0.143 RESID 16 (A): H 6.627 6.627 7.618 -0.991 RESID 17 (Q): N 115.254 115.254 118.221 -2.967 RESID 17 (Q): HA 4.219 4.219 4.281 -0.062 RESID 17 (Q): CA 55.898 55.898 55.276 0.622 RESID 17 (Q): CB 33.964 33.964 29.875 4.089 RESID 17 (Q): H 7.136 7.136 7.385 -0.249 RESID 18 (D): N 122.840 122.840 120.925 1.915 RESID 18 (D): HA 4.532 4.532 4.538 -0.006 RESID 18 (D): C 175.348 175.348 175.279 0.069 RESID 18 (D): CA 53.510 53.510 53.859 -0.349 RESID 18 (D): CB 39.050 39.050 39.597 -0.547 RESID 18 (D): H 8.644 8.644 8.581 0.063 RESID 19 (K): N 118.503 118.503 115.287 3.216 RESID 19 (K): HA 4.383 4.383 4.508 -0.125 RESID 19 (K): C 173.289 173.289 174.997 -1.708 RESID 19 (K): CA 54.721 54.721 53.811 0.910 RESID 19 (K): CB 34.216 34.216 35.145 -0.929 RESID 19 (K): H 7.939 7.939 7.521 0.418 RESID 20 (L): N 120.813 120.813 124.172 -3.359 RESID 20 (L): HA 4.709 4.709 4.884 -0.175 RESID 20 (L): C 174.429 174.429 175.515 -1.086 RESID 20 (L): CA 55.787 55.787 54.779 1.008 RESID 20 (L): CB 41.561 41.561 41.538 0.023 RESID 20 (L): H 8.625 8.625 8.843 -0.218 RESID 21 (V): N 128.813 128.813 128.716 0.097 RESID 21 (V): HA 4.265 4.265 4.488 -0.223 RESID 21 (V): C 174.618 174.618 174.741 -0.123 RESID 21 (V): CA 61.583 61.583 61.811 -0.228 RESID 21 (V): CB 34.577 34.577 33.171 1.406 RESID 21 (V): H 9.251 9.251 9.110 0.141 RESID 22 (V): N 130.243 130.243 129.123 1.120 RESID 22 (V): HA 4.263 4.263 4.435 -0.172 RESID 22 (V): C 174.802 174.802 174.654 0.148 RESID 22 (V): CA 61.642 61.642 60.837 0.805 RESID 22 (V): CB 32.824 32.824 31.841 0.983 RESID 22 (V): H 8.969 8.969 9.186 -0.217 RESID 23 (V): N 125.526 125.526 128.487 -2.961 RESID 23 (V): HA 4.652 4.652 4.501 0.151 RESID 23 (V): C 174.086 174.086 174.870 -0.784 RESID 23 (V): CA 61.783 61.783 61.068 0.715 RESID 23 (V): CB 34.424 34.424 32.657 1.767 RESID 23 (V): H 9.555 9.555 8.986 0.569 RESID 24 (A): N 130.468 130.468 131.383 -0.915 RESID 24 (A): HA 5.003 5.003 4.721 0.282 RESID 24 (A): C 175.093 175.093 175.743 -0.650 RESID 24 (A): CA 51.109 51.109 51.103 0.006 RESID 24 (A): CB 19.543 19.543 18.856 0.687 RESID 24 (A): H 9.004 9.004 9.307 -0.303 RESID 25 (F): N 124.289 124.289 127.570 -3.281 RESID 25 (F): HA 5.019 5.019 5.282 -0.263 RESID 25 (F): C 174.794 174.794 174.295 0.499 RESID 25 (F): CA 57.620 57.620 57.327 0.293 RESID 25 (F): CB 39.765 39.765 41.682 -1.917 RESID 25 (F): H 9.455 9.455 9.248 0.207 RESID 26 (Y): N 120.967 120.967 122.627 -1.660 RESID 26 (Y): HA 5.351 5.351 4.899 0.452 RESID 26 (Y): C 171.352 171.352 172.517 -1.165 RESID 26 (Y): CA 54.831 54.831 55.620 -0.789 RESID 26 (Y): CB 42.934 42.934 40.214 2.720 RESID 26 (Y): H 8.908 8.908 8.367 0.541 RESID 27 (A): N 119.133 119.133 121.208 -2.075 RESID 27 (A): HA 4.559 4.559 5.594 -1.035 RESID 27 (A): C 179.092 179.092 178.459 0.633 RESID 27 (A): CA 50.154 50.154 49.622 0.532 RESID 27 (A): CB 21.950 21.950 20.422 1.528 RESID 27 (A): H 6.962 6.962 8.464 -1.502 RESID 28 (T): N 116.784 116.784 117.207 -0.423 RESID 28 (T): HA 3.867 3.867 4.144 -0.277 RESID 28 (T): C 174.957 174.957 175.267 -0.310 RESID 28 (T): CA 64.820 64.820 64.555 0.265 RESID 28 (T): CB 69.197 69.197 69.085 0.112 RESID 28 (T): H 10.053 10.053 9.357 0.696 RESID 29 (W): N 114.763 114.763 118.134 -3.371 RESID 29 (W): HA 4.522 4.522 4.751 -0.229 RESID 29 (W): C 175.478 175.478 175.848 -0.370 RESID 29 (W): CA 53.505 53.505 54.860 -1.355 RESID 29 (W): CB 29.344 29.344 29.021 0.323 RESID 29 (W): H 6.495 6.495 7.459 -0.964 RESID 30 (C): N 122.729 122.729 121.418 1.311 RESID 30 (C): HA 4.491 4.491 4.495 -0.004 RESID 30 (C): CA 58.502 58.502 58.979 -0.477 RESID 30 (C): CB 27.648 27.648 29.122 -1.474 RESID 30 (C): H 6.484 6.484 7.223 -0.739 RESID 33 (C): HA 3.960 3.960 4.085 -0.125 RESID 33 (C): C 176.605 176.605 175.333 1.272 RESID 33 (C): CA 63.563 63.563 60.656 2.907 RESID 33 (C): CB 28.227 28.227 26.982 1.245 RESID 34 (K): N 120.638 120.638 118.811 1.827 RESID 34 (K): HA 3.922 3.922 4.010 -0.088 RESID 34 (K): C 178.623 178.623 177.758 0.865 RESID 34 (K): CA 59.122 59.122 58.350 0.772 RESID 34 (K): CB 32.187 32.187 31.452 0.735 RESID 34 (K): H 7.828 7.828 7.487 0.341 RESID 35 (M): N 115.754 115.754 118.669 -2.915 RESID 35 (M): HA 4.230 4.230 4.393 -0.163 RESID 35 (M): C 177.927 177.927 177.491 0.436 RESID 35 (M): CA 56.931 56.931 55.907 1.024 RESID 35 (M): CB 32.038 32.038 33.084 -1.046 RESID 35 (M): H 7.612 7.612 7.740 -0.128 RESID 36 (I): N 114.905 114.905 119.277 -4.372 RESID 36 (I): HA 4.252 4.252 3.918 0.334 RESID 36 (I): C 176.681 176.681 177.424 -0.743 RESID 36 (I): CA 60.143 60.143 62.184 -2.041 RESID 36 (I): CB 38.885 38.885 37.210 1.675 RESID 36 (I): H 7.399 7.399 7.541 -0.142 RESID 37 (A): N 125.154 125.154 123.655 1.499 RESID 37 (A): HA 4.079 4.079 3.987 0.092 RESID 37 (A): CA 57.071 57.071 57.144 -0.073 RESID 37 (A): CB 15.458 15.458 16.112 -0.654 RESID 37 (A): H 7.587 7.587 7.679 -0.092 RESID 38 (P): HA 4.239 4.239 4.380 -0.141 RESID 38 (P): C 179.456 179.456 178.088 1.368 RESID 38 (P): CA 65.187 65.187 64.700 0.487 RESID 38 (P): CB 30.763 30.763 31.684 -0.921 RESID 39 (M): N 117.231 117.231 118.981 -1.750 RESID 39 (M): HA 3.854 3.854 4.288 -0.434 RESID 39 (M): C 177.388 177.388 177.841 -0.453 RESID 39 (M): CA 57.916 57.916 58.087 -0.171 RESID 39 (M): CB 32.238 32.238 32.172 0.066 RESID 39 (M): H 7.051 7.051 7.784 -0.733 RESID 40 (I): N 117.419 117.419 119.352 -1.933 RESID 40 (I): HA 3.675 3.675 4.027 -0.352 RESID 40 (I): C 177.699 177.699 177.151 0.548 RESID 40 (I): CA 63.669 63.669 64.621 -0.952 RESID 40 (I): CB 35.771 35.771 38.084 -2.313 RESID 40 (I): H 7.825 7.825 7.655 0.170 RESID 41 (E): N 119.014 119.014 120.407 -1.393 RESID 41 (E): HA 3.586 3.586 3.649 -0.063 RESID 41 (E): C 180.065 180.065 178.059 2.006 RESID 41 (E): CA 59.407 59.407 58.947 0.460 RESID 41 (E): CB 28.474 28.474 29.425 -0.951 RESID 41 (E): H 7.475 7.475 7.665 -0.190 RESID 42 (K): N 120.988 120.988 119.618 1.370 RESID 42 (K): HA 3.917 3.917 3.948 -0.031 RESID 42 (K): C 179.895 179.895 178.643 1.252 RESID 42 (K): CA 59.034 59.034 58.185 0.849 RESID 42 (K): CB 30.845 30.845 31.820 -0.975 RESID 42 (K): H 7.402 7.402 7.546 -0.144 RESID 43 (F): N 118.946 118.946 117.715 1.231 RESID 43 (F): HA 3.164 3.164 3.941 -0.777 RESID 43 (F): C 177.806 177.806 176.622 1.184 RESID 43 (F): CA 60.022 60.022 60.046 -0.024 RESID 43 (F): CB 37.420 37.420 37.889 -0.469 RESID 43 (F): H 8.270 8.270 7.630 0.640 RESID 44 (S): N 116.035 116.035 112.548 3.487 RESID 44 (S): HA 2.873 2.873 4.222 -1.349 RESID 44 (S): C 175.522 175.522 175.498 0.024 RESID 44 (S): CA 60.173 60.173 58.688 1.485 RESID 44 (S): CB 61.911 61.911 63.238 -1.327 RESID 44 (S): H 7.763 7.763 6.747 1.016 RESID 45 (E): N 120.563 120.563 120.382 0.181 RESID 45 (E): HA 4.059 4.059 3.942 0.117 RESID 45 (E): C 177.798 177.798 177.808 -0.010 RESID 45 (E): CA 57.303 57.303 58.476 -1.173 RESID 45 (E): CB 29.637 29.637 29.646 -0.009 RESID 45 (E): H 6.888 6.888 7.265 -0.377 RESID 46 (Q): N 118.400 118.400 116.416 1.984 RESID 46 (Q): HA 3.927 3.927 4.201 -0.274 RESID 46 (Q): C 175.422 175.422 176.398 -0.976 RESID 46 (Q): CA 57.033 57.033 57.043 -0.010 RESID 46 (Q): CB 29.690 29.690 30.408 -0.718 RESID 46 (Q): H 7.451 7.451 7.422 0.029 RESID 47 (Y): N 115.979 115.979 114.718 1.261 RESID 47 (Y): HA 4.983 4.983 5.075 -0.092 RESID 47 (Y): CA 56.084 56.084 54.184 1.900 RESID 47 (Y): CB 38.074 38.074 38.579 -0.505 RESID 47 (Y): H 7.433 7.433 7.454 -0.021 RESID 48 (P): HA 4.711 4.711 4.544 0.167 RESID 48 (P): C 177.453 177.453 177.406 0.047 RESID 48 (P): CA 64.294 64.294 63.815 0.479 RESID 48 (P): CB 31.870 31.870 31.955 -0.085 RESID 49 (Q): N 119.035 119.035 118.553 0.482 RESID 49 (Q): HA 4.360 4.360 4.242 0.118 RESID 49 (Q): C 174.990 174.990 175.381 -0.391 RESID 49 (Q): CA 56.460 56.460 57.145 -0.685 RESID 49 (Q): CB 27.779 27.779 28.864 -1.085 RESID 49 (Q): H 9.617 9.617 8.439 1.178 RESID 50 (A): N 127.008 127.008 120.871 6.137 RESID 50 (A): HA 5.047 5.047 4.665 0.382 RESID 50 (A): C 175.173 175.173 175.866 -0.693 RESID 50 (A): CA 50.049 50.049 50.995 -0.946 RESID 50 (A): CB 22.166 22.166 21.561 0.605 RESID 50 (A): H 8.170 8.170 7.491 0.679 RESID 51 (D): N 120.039 120.039 119.533 0.506 RESID 51 (D): HA 5.105 5.105 4.505 0.600 RESID 51 (D): C 174.707 174.707 175.010 -0.303 RESID 51 (D): CA 53.004 53.004 53.458 -0.454 RESID 51 (D): CB 44.273 44.273 43.481 0.792 RESID 51 (D): H 8.411 8.411 8.754 -0.343 RESID 52 (F): N 120.670 120.670 119.731 0.939 RESID 52 (F): HA 5.179 5.179 5.247 -0.068 RESID 52 (F): C 174.633 174.633 173.703 0.930 RESID 52 (F): CA 56.712 56.712 55.137 1.575 RESID 52 (F): CB 41.874 41.874 39.503 2.371 RESID 52 (F): H 8.943 8.943 7.169 1.774 RESID 53 (Y): N 120.949 120.949 121.972 -1.023 RESID 53 (Y): HA 5.477 5.477 5.522 -0.045 RESID 53 (Y): C 174.507 174.507 174.879 -0.372 RESID 53 (Y): CA 55.713 55.713 56.430 -0.717 RESID 53 (Y): CB 45.842 45.842 42.981 2.861 RESID 53 (Y): H 9.336 9.336 8.799 0.537 RESID 54 (K): N 115.771 115.771 119.468 -3.697 RESID 54 (K): HA 5.499 5.499 5.285 0.214 RESID 54 (K): C 173.200 173.200 173.913 -0.713 RESID 54 (K): CA 53.495 53.495 55.211 -1.716 RESID 54 (K): CB 35.956 35.956 37.455 -1.499 RESID 54 (K): H 8.451 8.451 8.836 -0.385 RESID 55 (L): N 123.037 123.037 120.277 2.760 RESID 55 (L): HA 4.471 4.471 4.530 -0.059 RESID 55 (L): C 172.053 172.053 172.793 -0.740 RESID 55 (L): CA 55.386 55.386 54.520 0.866 RESID 55 (L): CB 45.813 45.813 46.338 -0.525 RESID 55 (L): H 8.783 8.783 8.570 0.213 RESID 56 (D): N 126.250 126.250 122.618 3.632 RESID 56 (D): HA 4.157 4.157 4.956 -0.799 RESID 56 (D): C 178.219 178.219 176.522 1.697 RESID 56 (D): CA 52.242 52.242 52.408 -0.166 RESID 56 (D): CB 40.748 40.748 41.706 -0.958 RESID 56 (D): H 8.580 8.580 8.269 0.311 RESID 57 (V): N 123.015 123.015 127.246 -4.231 RESID 57 (V): HA 3.416 3.416 4.138 -0.722 RESID 57 (V): C 175.672 175.672 176.013 -0.341 RESID 57 (V): CA 64.696 64.696 64.220 0.476 RESID 57 (V): CB 31.003 31.003 32.397 -1.394 RESID 57 (V): H 8.767 8.767 8.802 -0.035 RESID 58 (D): N 118.536 118.536 117.878 0.658 RESID 58 (D): HA 4.695 4.695 4.701 -0.006 RESID 58 (D): C 177.541 177.541 177.653 -0.112 RESID 58 (D): CA 56.159 56.159 56.723 -0.564 RESID 58 (D): CB 40.470 40.470 41.383 -0.913 RESID 58 (D): H 8.653 8.653 8.266 0.387 RESID 59 (E): N 119.610 119.610 118.295 1.315 RESID 59 (E): HA 4.353 4.353 4.454 -0.101 RESID 59 (E): C 177.106 177.106 177.134 -0.028 RESID 59 (E): CA 57.369 57.369 57.528 -0.159 RESID 59 (E): CB 31.700 31.700 31.142 0.558 RESID 59 (E): H 7.596 7.596 7.708 -0.112 RESID 60 (L): N 121.513 121.513 122.035 -0.522 RESID 60 (L): HA 4.912 4.912 4.780 0.132 RESID 60 (L): C 177.050 177.050 176.963 0.087 RESID 60 (L): CA 52.364 52.364 52.870 -0.506 RESID 60 (L): CB 41.622 41.622 39.836 1.786 RESID 60 (L): H 7.689 7.689 8.456 -0.767 RESID 61 (G): N 111.170 111.170 109.994 1.176 RESID 61 (G): C 176.313 176.313 175.385 0.928 RESID 61 (G): CA 48.223 48.223 47.058 1.165 RESID 61 (G): H 8.218 8.218 8.571 -0.353 RESID 62 (D): N 119.711 119.711 119.746 -0.035 RESID 62 (D): HA 4.318 4.318 4.381 -0.063 RESID 62 (D): C 178.935 178.935 177.945 0.990 RESID 62 (D): CA 56.679 56.679 56.474 0.205 RESID 62 (D): CB 39.263 39.263 39.642 -0.379 RESID 62 (D): H 9.141 9.141 8.663 0.478 RESID 63 (V): N 120.511 120.511 121.357 -0.846 RESID 63 (V): HA 3.323 3.323 3.707 -0.384 RESID 63 (V): C 179.266 179.266 177.517 1.749 RESID 63 (V): CA 65.394 65.394 65.451 -0.057 RESID 63 (V): CB 31.292 31.292 31.836 -0.544 RESID 63 (V): H 7.275 7.275 7.356 -0.081 RESID 64 (A): N 122.711 122.711 120.181 2.530 RESID 64 (A): HA 3.790 3.790 3.795 -0.005 RESID 64 (A): C 178.540 178.540 179.867 -1.327 RESID 64 (A): CA 55.885 55.885 54.562 1.323 RESID 64 (A): CB 17.817 17.817 18.431 -0.614 RESID 64 (A): H 7.264 7.264 7.831 -0.567 RESID 65 (Q): N 117.988 117.988 114.824 3.164 RESID 65 (Q): HA 4.057 4.057 4.199 -0.142 RESID 65 (Q): C 180.544 180.544 177.412 3.132 RESID 65 (Q): CA 59.009 59.009 56.812 2.196 RESID 65 (Q): CB 28.301 28.301 28.665 -0.363 RESID 65 (Q): H 8.344 8.344 7.665 0.679 RESID 66 (K): N 120.050 120.050 119.878 0.172 RESID 66 (K): HA 4.054 4.054 4.116 -0.062 RESID 66 (K): C 176.954 176.954 177.355 -0.401 RESID 66 (K): CA 58.817 58.817 57.880 0.938 RESID 66 (K): CB 32.179 32.179 32.623 -0.444 RESID 66 (K): H 7.971 7.971 7.802 0.169 RESID 67 (N): N 114.553 114.553 114.341 0.212 RESID 67 (N): HA 4.776 4.776 4.656 0.120 RESID 67 (N): C 171.614 171.614 175.119 -3.505 RESID 67 (N): CA 54.080 54.080 52.490 1.590 RESID 67 (N): CB 40.109 40.109 38.401 1.708 RESID 67 (N): H 7.064 7.064 7.724 -0.660 RESID 68 (E): N 114.491 114.491 115.585 -1.094 RESID 68 (E): HA 3.741 3.741 3.854 -0.113 RESID 68 (E): C 175.660 175.660 174.362 1.298 RESID 68 (E): CA 57.006 57.006 57.316 -0.310 RESID 68 (E): CB 26.972 26.972 28.666 -1.694 RESID 68 (E): H 7.755 7.755 7.910 -0.155 RESID 69 (V): N 120.375 120.375 119.272 1.103 RESID 69 (V): HA 3.904 3.904 4.076 -0.172 RESID 69 (V): C 175.415 175.415 174.432 0.983 RESID 69 (V): CA 62.870 62.870 62.451 0.419 RESID 69 (V): CB 30.914 30.914 31.679 -0.765 RESID 69 (V): H 7.787 7.787 7.832 -0.045 RESID 70 (S): N 121.558 121.558 122.919 -1.361 RESID 70 (S): HA 4.488 4.488 4.607 -0.119 RESID 70 (S): C 172.616 172.616 174.506 -1.890 RESID 70 (S): CA 57.728 57.728 58.709 -0.981 RESID 70 (S): CB 64.713 64.713 64.284 0.429 RESID 70 (S): H 8.565 8.565 8.545 0.020 RESID 71 (A): N 125.848 125.848 125.028 0.820 RESID 71 (A): HA 4.579 4.579 4.665 -0.086 RESID 71 (A): C 175.531 175.531 175.828 -0.297 RESID 71 (A): CA 51.492 51.492 51.347 0.145 RESID 71 (A): CB 21.362 21.362 20.288 1.074 RESID 71 (A): H 7.861 7.861 8.032 -0.171 RESID 72 (M): N 118.991 118.991 117.163 1.828 RESID 72 (M): HA 4.879 4.879 5.060 -0.181 RESID 72 (M): CA 51.907 51.907 52.029 -0.122 RESID 72 (M): CB 35.595 35.595 33.741 1.854 RESID 72 (M): H 8.553 8.553 8.188 0.365 RESID 73 (P): HA 5.006 5.006 5.177 -0.171 RESID 73 (P): C 176.015 176.015 175.529 0.486 RESID 73 (P): CA 63.029 63.029 62.602 0.427 RESID 73 (P): CB 34.365 34.365 33.691 0.674 RESID 74 (T): N 114.577 114.577 116.823 -2.246 RESID 74 (T): HA 5.013 5.013 5.032 -0.019 RESID 74 (T): C 171.538 171.538 173.353 -1.815 RESID 74 (T): CA 63.556 63.556 62.057 1.499 RESID 74 (T): CB 73.238 73.238 72.323 0.914 RESID 74 (T): H 7.772 7.772 9.234 -1.462 RESID 75 (L): N 131.086 131.086 126.854 4.232 RESID 75 (L): HA 5.486 5.486 5.400 0.086 RESID 75 (L): C 174.827 174.827 175.240 -0.413 RESID 75 (L): CA 53.322 53.322 54.217 -0.895 RESID 75 (L): CB 44.149 44.149 43.651 0.498 RESID 75 (L): H 9.517 9.517 9.352 0.165 RESID 76 (L): N 123.573 123.573 125.571 -1.998 RESID 76 (L): HA 4.903 4.903 4.933 -0.030 RESID 76 (L): C 174.229 174.229 174.987 -0.758 RESID 76 (L): CA 53.487 53.487 53.679 -0.192 RESID 76 (L): CB 46.070 46.070 45.156 0.914 RESID 76 (L): H 9.214 9.214 8.916 0.298 RESID 77 (L): N 123.032 123.032 126.443 -3.411 RESID 77 (L): HA 5.248 5.248 5.351 -0.103 RESID 77 (L): C 174.961 174.961 175.681 -0.720 RESID 77 (L): CA 54.729 54.729 53.772 0.957 RESID 77 (L): CB 42.691 42.691 42.459 0.232 RESID 77 (L): H 8.189 8.189 9.114 -0.925 RESID 78 (F): N 121.929 121.929 123.125 -1.196 RESID 78 (F): HA 5.397 5.397 5.023 0.374 RESID 78 (F): C 174.427 174.427 174.277 0.150 RESID 78 (F): CA 56.381 56.381 56.855 -0.474 RESID 78 (F): CB 44.318 44.318 44.094 0.224 RESID 78 (F): H 9.748 9.748 9.409 0.339 RESID 79 (K): N 117.221 117.221 120.961 -3.740 RESID 79 (K): HA 4.813 4.813 5.158 -0.345 RESID 79 (K): C 177.709 177.709 176.398 1.311 RESID 79 (K): CA 57.422 57.422 55.140 2.282 RESID 79 (K): CB 36.270 36.270 35.778 0.492 RESID 79 (K): H 8.741 8.741 9.271 -0.530 RESID 80 (N): N 125.563 125.563 124.408 1.155 RESID 80 (N): HA 4.305 4.305 4.439 -0.134 RESID 80 (N): C 175.395 175.395 175.196 0.199 RESID 80 (N): CA 54.469 54.469 54.174 0.295 RESID 80 (N): CB 37.671 37.671 35.711 1.960 RESID 80 (N): H 8.890 8.890 8.989 -0.099 RESID 81 (G): N 102.976 102.976 105.929 -2.953 RESID 81 (G): C 173.223 173.223 174.016 -0.793 RESID 81 (G): CA 45.645 45.645 45.728 -0.083 RESID 81 (G): H 8.640 8.640 8.777 -0.137 RESID 82 (K): N 119.280 119.280 119.756 -0.476 RESID 82 (K): HA 4.723 4.723 4.737 -0.014 RESID 82 (K): C 174.897 174.897 175.194 -0.297 RESID 82 (K): CA 54.355 54.355 54.492 -0.137 RESID 82 (K): CB 35.327 35.327 35.016 0.311 RESID 82 (K): H 7.583 7.583 7.671 -0.088 RESID 83 (E): N 125.460 125.460 120.232 5.228 RESID 83 (E): HA 3.859 3.859 3.821 0.038 RESID 83 (E): C 177.249 177.249 177.223 0.026 RESID 83 (E): CA 56.959 56.959 57.600 -0.641 RESID 83 (E): CB 30.512 30.512 30.303 0.208 RESID 83 (E): H 8.818 8.818 8.707 0.111 RESID 84 (V): N 121.989 121.989 113.804 8.185 RESID 84 (V): HA 4.422 4.422 4.414 0.008 RESID 84 (V): C 175.625 175.625 175.033 0.592 RESID 84 (V): CA 61.083 61.083 62.135 -1.052 RESID 84 (V): CB 33.091 33.091 34.498 -1.407 RESID 84 (V): H 9.281 9.281 8.064 1.217 RESID 85 (A): N 121.284 121.284 122.732 -1.448 RESID 85 (A): HA 4.399 4.399 4.552 -0.153 RESID 85 (A): C 173.805 173.805 174.534 -0.729 RESID 85 (A): CA 52.656 52.656 52.295 0.361 RESID 85 (A): CB 21.987 21.987 21.252 0.735 RESID 85 (A): H 7.564 7.564 7.506 0.058 RESID 86 (K): N 119.558 119.558 120.676 -1.118 RESID 86 (K): HA 4.946 4.946 5.471 -0.525 RESID 86 (K): C 174.999 174.999 174.882 0.117 RESID 86 (K): CA 55.339 55.339 54.853 0.486 RESID 86 (K): CB 35.605 35.605 35.521 0.084 RESID 86 (K): H 8.000 8.000 8.183 -0.183 RESID 87 (V): N 126.118 126.118 117.839 8.279 RESID 87 (V): HA 4.703 4.703 4.599 0.104 RESID 87 (V): C 174.516 174.516 175.085 -0.569 RESID 87 (V): CA 61.379 61.379 60.706 0.673 RESID 87 (V): CB 34.187 34.187 35.215 -1.028 RESID 87 (V): H 9.198 9.198 9.144 0.054 RESID 88 (V): N 128.549 128.549 119.064 9.485 RESID 88 (V): HA 4.454 4.454 4.604 -0.150 RESID 88 (V): C 176.142 176.142 175.506 0.636 RESID 88 (V): CA 61.982 61.982 61.185 0.797 RESID 88 (V): CB 32.641 32.641 30.574 2.067 RESID 88 (V): H 9.031 9.031 8.412 0.619 RESID 89 (G): N 114.516 114.516 108.150 6.366 RESID 89 (G): C 173.063 173.063 173.233 -0.170 RESID 89 (G): CA 43.506 43.506 44.936 -1.430 RESID 89 (G): H 8.379 8.379 7.267 1.112 RESID 90 (A): N 122.292 122.292 124.252 -1.960 RESID 90 (A): HA 4.195 4.195 4.176 0.019 RESID 90 (A): C 174.897 174.897 176.417 -1.520 RESID 90 (A): CA 50.439 50.439 52.526 -2.087 RESID 90 (A): CB 17.881 17.881 18.422 -0.540 RESID 90 (A): H 8.592 8.592 8.531 0.061 RESID 91 (N): N 120.220 120.220 124.070 -3.850 RESID 91 (N): HA 5.111 5.111 4.988 0.123 RESID 91 (N): CA 50.012 50.012 49.631 0.381 RESID 91 (N): CB 38.978 38.978 39.608 -0.630 RESID 91 (N): H 7.386 7.386 8.430 -1.044 RESID 92 (P): HA 4.028 4.028 4.119 -0.091 RESID 92 (P): CA 62.097 62.097 66.653 -4.556 RESID 93 (A): HA 4.095 4.095 4.262 -0.167 RESID 93 (A): C 180.205 180.205 179.599 0.606 RESID 93 (A): CA 55.166 55.166 54.725 0.441 RESID 93 (A): CB 17.981 17.981 18.079 -0.098 RESID 94 (A): N 120.499 120.499 122.031 -1.532 RESID 94 (A): HA 4.061 4.061 4.184 -0.123 RESID 94 (A): C 180.917 180.917 180.190 0.727 RESID 94 (A): CA 54.260 54.260 54.841 -0.581 RESID 94 (A): CB 18.798 18.798 18.255 0.543 RESID 94 (A): H 7.223 7.223 8.352 -1.129 RESID 95 (I): N 119.397 119.397 118.598 0.799 RESID 95 (I): HA 3.352 3.352 3.744 -0.392 RESID 95 (I): C 176.217 176.217 177.931 -1.714 RESID 95 (I): CA 65.953 65.953 63.446 2.507 RESID 95 (I): CB 38.380 38.380 36.913 1.467 RESID 95 (I): H 7.772 7.772 8.788 -1.016 RESID 96 (K): N 118.919 118.919 120.069 -1.150 RESID 96 (K): HA 3.017 3.017 4.459 -1.442 RESID 96 (K): C 177.824 177.824 179.774 -1.950 RESID 96 (K): CA 60.626 60.626 59.404 1.222 RESID 96 (K): CB 32.165 32.165 32.264 -0.099 RESID 96 (K): H 8.112 8.112 7.658 0.454 RESID 97 (Q): N 115.480 115.480 119.060 -3.580 RESID 97 (Q): HA 3.852 3.852 4.126 -0.274 RESID 97 (Q): C 178.014 178.014 177.817 0.197 RESID 97 (Q): CA 58.583 58.583 58.534 0.049 RESID 97 (Q): CB 28.344 28.344 28.734 -0.390 RESID 97 (Q): H 7.686 7.686 8.401 -0.715 RESID 98 (A): N 120.911 120.911 123.517 -2.606 RESID 98 (A): HA 3.930 3.930 4.007 -0.077 RESID 98 (A): C 179.544 179.544 179.729 -0.185 RESID 98 (A): CA 54.749 54.749 55.172 -0.423 RESID 98 (A): CB 17.915 17.915 18.102 -0.187 RESID 98 (A): H 7.446 7.446 7.641 -0.195 RESID 99 (I): N 117.780 117.780 117.726 0.054 RESID 99 (I): HA 3.047 3.047 3.590 -0.543 RESID 99 (I): C 177.087 177.087 178.146 -1.059 RESID 99 (I): CA 65.459 65.459 62.872 2.587 RESID 99 (I): CB 38.132 38.132 35.997 2.135 RESID 99 (I): H 7.735 7.735 8.434 -0.699 RESID 100 (A): N 119.516 119.516 120.536 -1.020 RESID 100 (A): C 180.431 180.431 178.304 2.127 RESID 100 (A): CA 55.245 55.245 53.935 1.310 RESID 100 (A): CB 18.293 18.293 18.109 0.184 RESID 100 (A): H 8.214 8.214 7.527 0.687 RESID 101 (A): N 115.674 115.674 121.658 -5.984 RESID 101 (A): HA 4.070 4.070 4.133 -0.063 RESID 101 (A): C 178.213 178.213 179.156 -0.943 RESID 101 (A): CA 53.884 53.884 53.956 -0.072 RESID 101 (A): CB 19.043 19.043 19.491 -0.448 RESID 101 (A): H 7.619 7.619 7.745 -0.126 RESID 102 (N): N 115.986 115.986 114.774 1.212 RESID 102 (N): HA 4.784 4.784 4.599 0.185 RESID 102 (N): C 172.740 172.740 175.701 -2.961 RESID 102 (N): CA 54.300 54.300 54.335 -0.035 RESID 102 (N): CB 42.889 42.889 39.494 3.395 RESID 102 (N): H 7.116 7.116 8.391 -1.275 N HA C CA CB H RESID 3 (T): 2.701 -0.248 -0.062 0.039 -0.330 -0.712 RESID 4 (Q): 3.967 0.150 1.215 -1.571 -0.392 0.475 RESID 5 (F): 0.781 0.077 -0.256 2.479 -0.561 -0.421 RESID 6 (K): 2.595 0.100 1.432 -0.307 -0.186 1.100 RESID 7 (T): -0.448 0.007 -0.350 -1.230 0.593 0.162 RESID 8 (A): 0.560 -0.292 1.000 0.443 -0.131 0.104 RESID 9 (S): -0.633 0.134 0.619 -0.580 -0.424 -0.038 RESID 10 (E): 0.518 0.049 0.637 -0.266 2.120 0.096 RESID 11 (F): 1.055 -0.219 -2.286 -0.257 -1.148 -0.555 RESID 12 (D): -0.695 -0.336 0.223 -0.494 -0.447 -0.942 RESID 13 (S): -4.050 -0.032 0.198 -0.522 0.152 -0.579 RESID 14 (A): 0.479 0.116 1.069 0.290 0.566 0.220 RESID 15 (I): -12.353 0.079 -1.974 1.571 1.635 -0.722 RESID 16 (A): 2.778 -0.219 -0.141 -0.327 0.143 -0.991 RESID 17 (Q): -2.967 -0.062 ----- 0.622 4.089 -0.249 RESID 18 (D): 1.915 -0.006 0.069 -0.349 -0.547 0.063 RESID 19 (K): 3.216 -0.125 -1.708 0.910 -0.929 0.418 RESID 20 (L): -3.359 -0.175 -1.086 1.008 0.023 -0.218 RESID 21 (V): 0.097 -0.223 -0.123 -0.228 1.406 0.141 RESID 22 (V): 1.120 -0.172 0.148 0.805 0.983 -0.217 RESID 23 (V): -2.961 0.151 -0.784 0.715 1.767 0.569 RESID 24 (A): -0.915 0.282 -0.650 0.006 0.687 -0.303 RESID 25 (F): -3.281 -0.263 0.499 0.293 -1.917 0.207 RESID 26 (Y): -1.660 0.452 -1.165 -0.789 2.720 0.541 RESID 27 (A): -2.075 -1.035 0.633 0.532 1.528 -1.502 RESID 28 (T): -0.423 -0.277 -0.310 0.265 0.112 0.696 RESID 29 (W): -3.371 -0.229 -0.370 -1.355 0.323 -0.964 RESID 30 (C): 1.311 -0.004 ----- -0.477 -1.474 -0.739 RESID 33 (C): ----- -0.125 1.272 2.907 1.245 ----- RESID 34 (K): 1.827 -0.088 0.865 0.772 0.735 0.341 RESID 35 (M): -2.915 -0.163 0.436 1.024 -1.046 -0.128 RESID 36 (I): -4.372 0.334 -0.743 -2.041 1.675 -0.142 RESID 37 (A): 1.499 0.092 ----- -0.073 -0.654 -0.092 RESID 38 (P): ----- -0.141 1.368 0.487 -0.921 ----- RESID 39 (M): -1.750 -0.434 -0.453 -0.171 0.066 -0.733 RESID 40 (I): -1.933 -0.352 0.548 -0.952 -2.313 0.170 RESID 41 (E): -1.393 -0.063 2.006 0.460 -0.951 -0.190 RESID 42 (K): 1.370 -0.031 1.252 0.849 -0.975 -0.144 RESID 43 (F): 1.231 -0.777 1.184 -0.024 -0.469 0.640 RESID 44 (S): 3.487 -1.349 0.024 1.485 -1.327 1.016 RESID 45 (E): 0.181 0.117 -0.010 -1.173 -0.009 -0.377 RESID 46 (Q): 1.984 -0.274 -0.976 -0.010 -0.718 0.029 RESID 47 (Y): 1.261 -0.092 ----- 1.900 -0.505 -0.021 RESID 48 (P): ----- 0.167 0.047 0.479 -0.085 ----- RESID 49 (Q): 0.482 0.118 -0.391 -0.685 -1.085 1.178 RESID 50 (A): 6.137 0.382 -0.693 -0.946 0.605 0.679 RESID 51 (D): 0.506 0.600 -0.303 -0.454 0.792 -0.343 RESID 52 (F): 0.939 -0.068 0.930 1.575 2.371 1.774 RESID 53 (Y): -1.023 -0.045 -0.372 -0.717 2.861 0.537 RESID 54 (K): -3.697 0.214 -0.713 -1.716 -1.499 -0.385 RESID 55 (L): 2.760 -0.059 -0.740 0.866 -0.525 0.213 RESID 56 (D): 3.632 -0.799 1.697 -0.166 -0.958 0.311 RESID 57 (V): -4.231 -0.722 -0.341 0.476 -1.394 -0.035 RESID 58 (D): 0.658 -0.006 -0.112 -0.564 -0.913 0.387 RESID 59 (E): 1.315 -0.101 -0.028 -0.159 0.558 -0.112 RESID 60 (L): -0.522 0.132 0.087 -0.506 1.786 -0.767 RESID 61 (G): 1.176 ----- 0.928 1.165 ----- -0.353 RESID 62 (D): -0.035 -0.063 0.990 0.205 -0.379 0.478 RESID 63 (V): -0.846 -0.384 1.749 -0.057 -0.544 -0.081 RESID 64 (A): 2.530 -0.005 -1.327 1.323 -0.614 -0.567 RESID 65 (Q): 3.164 -0.142 3.132 2.196 -0.363 0.679 RESID 66 (K): 0.172 -0.062 -0.401 0.938 -0.444 0.169 RESID 67 (N): 0.212 0.120 -3.505 1.590 1.708 -0.660 RESID 68 (E): -1.094 -0.113 1.298 -0.310 -1.694 -0.155 RESID 69 (V): 1.103 -0.172 0.983 0.419 -0.765 -0.045 RESID 70 (S): -1.361 -0.119 -1.890 -0.981 0.429 0.020 RESID 71 (A): 0.820 -0.086 -0.297 0.145 1.074 -0.171 RESID 72 (M): 1.828 -0.181 ----- -0.122 1.854 0.365 RESID 73 (P): ----- -0.171 0.486 0.427 0.674 ----- RESID 74 (T): -2.246 -0.019 -1.815 1.499 0.914 -1.462 RESID 75 (L): 4.232 0.086 -0.413 -0.895 0.498 0.165 RESID 76 (L): -1.998 -0.030 -0.758 -0.192 0.914 0.298 RESID 77 (L): -3.411 -0.103 -0.720 0.957 0.232 -0.925 RESID 78 (F): -1.196 0.374 0.150 -0.474 0.224 0.339 RESID 79 (K): -3.740 -0.345 1.311 2.282 0.492 -0.530 RESID 80 (N): 1.155 -0.134 0.199 0.295 1.960 -0.099 RESID 81 (G): -2.953 ----- -0.793 -0.083 ----- -0.137 RESID 82 (K): -0.476 -0.014 -0.297 -0.137 0.311 -0.088 RESID 83 (E): 5.228 0.038 0.026 -0.641 0.208 0.111 RESID 84 (V): 8.185 0.008 0.592 -1.052 -1.407 1.217 RESID 85 (A): -1.448 -0.153 -0.729 0.361 0.735 0.058 RESID 86 (K): -1.118 -0.525 0.117 0.486 0.084 -0.183 RESID 87 (V): 8.279 0.104 -0.569 0.673 -1.028 0.054 RESID 88 (V): 9.485 -0.150 0.636 0.797 2.067 0.619 RESID 89 (G): 6.366 ----- -0.170 -1.430 ----- 1.112 RESID 90 (A): -1.960 0.019 -1.520 -2.087 -0.540 0.061 RESID 91 (N): -3.850 0.123 ----- 0.381 -0.630 -1.044 RESID 92 (P): ----- -0.091 ----- -4.556 ----- ----- RESID 93 (A): ----- -0.167 0.606 0.441 -0.098 ----- RESID 94 (A): -1.532 -0.123 0.727 -0.581 0.543 -1.129 RESID 95 (I): 0.799 -0.392 -1.714 2.507 1.467 -1.016 RESID 96 (K): -1.150 -1.442 -1.950 1.222 -0.099 0.454 RESID 97 (Q): -3.580 -0.274 0.197 0.049 -0.390 -0.715 RESID 98 (A): -2.606 -0.077 -0.185 -0.423 -0.187 -0.195 RESID 99 (I): 0.054 -0.543 -1.059 2.587 2.135 -0.699 RESID 100 (A): -1.020 ----- 2.127 1.310 0.184 0.687 RESID 101 (A): -5.984 -0.063 -0.943 -0.072 -0.448 -0.126 RESID 102 (N): 1.212 0.185 -2.961 -0.035 3.395 -1.275 DATA CS_STAT_INFO N RMS: 3.169 ppm Count: 93 Average Difference: -0.090 +/- 3.185 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 101 Average Difference: 0.106 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.103 ppm Count: 92 Average Difference: 0.060 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 99 Average Difference: -0.148 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 95 Average Difference: -0.186 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 93 Average Difference: 0.055 +/- 0.612 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.020 125.020 120.300 4.720 RESID 2 (V): HA 4.078 4.078 4.404 -0.326 RESID 2 (V): C 175.261 175.261 175.557 -0.296 RESID 2 (V): CA 61.049 61.049 60.780 0.269 RESID 2 (V): CB 32.667 32.667 33.356 -0.689 RESID 2 (V): H 8.590 8.590 8.399 0.191 RESID 3 (T): N 125.759 125.759 121.695 4.064 RESID 3 (T): HA 4.138 4.138 4.120 0.018 RESID 3 (T): C 173.129 173.129 173.568 -0.439 RESID 3 (T): CA 62.804 62.804 63.707 -0.903 RESID 3 (T): CB 69.547 69.547 69.610 -0.063 RESID 3 (T): H 7.778 7.778 8.097 -0.319 RESID 4 (Q): N 127.746 127.746 125.070 2.676 RESID 4 (Q): HA 4.739 4.739 4.552 0.187 RESID 4 (Q): C 176.754 176.754 175.474 1.280 RESID 4 (Q): CA 54.435 54.435 55.037 -0.602 RESID 4 (Q): CB 29.530 29.530 29.485 0.045 RESID 4 (Q): H 8.975 8.975 8.453 0.522 RESID 5 (F): N 126.242 126.242 128.428 -2.186 RESID 5 (F): HA 4.817 4.817 4.529 0.288 RESID 5 (F): C 176.102 176.102 175.795 0.307 RESID 5 (F): CA 58.528 58.528 57.327 1.201 RESID 5 (F): CB 40.520 40.520 40.271 0.249 RESID 5 (F): H 8.422 8.422 8.794 -0.372 RESID 6 (K): N 119.482 119.482 117.704 1.778 RESID 6 (K): HA 4.621 4.621 4.593 0.028 RESID 6 (K): C 176.994 176.994 176.407 0.587 RESID 6 (K): CA 56.015 56.015 56.334 -0.319 RESID 6 (K): CB 34.132 34.132 34.553 -0.421 RESID 6 (K): H 9.822 9.822 8.568 1.254 RESID 7 (T): N 107.464 107.464 109.428 -1.964 RESID 7 (T): HA 4.597 4.597 4.690 -0.093 RESID 7 (T): C 173.921 173.921 174.320 -0.399 RESID 7 (T): CA 59.155 59.155 59.806 -0.651 RESID 7 (T): CB 72.660 72.660 72.024 0.636 RESID 7 (T): H 7.484 7.484 7.779 -0.295 RESID 8 (A): N 123.987 123.987 121.563 2.424 RESID 8 (A): HA 3.709 3.709 4.126 -0.417 RESID 8 (A): C 179.409 179.409 179.528 -0.119 RESID 8 (A): CA 55.002 55.002 54.878 0.124 RESID 8 (A): CB 18.090 18.090 18.461 -0.371 RESID 8 (A): H 9.031 9.031 8.623 0.408 RESID 9 (S): N 112.387 112.387 115.352 -2.965 RESID 9 (S): HA 4.127 4.127 3.981 0.146 RESID 9 (S): C 177.070 177.070 176.846 0.224 RESID 9 (S): CA 61.109 61.109 61.799 -0.690 RESID 9 (S): CB 62.226 62.226 62.826 -0.600 RESID 9 (S): H 8.161 8.161 7.671 0.490 RESID 10 (E): N 121.941 121.941 121.792 0.149 RESID 10 (E): HA 3.851 3.851 3.868 -0.017 RESID 10 (E): C 178.776 178.776 177.899 0.877 RESID 10 (E): CA 58.683 58.683 59.221 -0.538 RESID 10 (E): CB 31.004 31.004 29.035 1.969 RESID 10 (E): H 7.522 7.522 7.451 0.071 RESID 11 (F): N 120.541 120.541 119.449 1.092 RESID 11 (F): HA 2.846 2.846 2.949 -0.103 RESID 11 (F): C 174.944 174.944 176.934 -1.990 RESID 11 (F): CA 60.707 60.707 60.769 -0.062 RESID 11 (F): CB 37.738 37.738 38.839 -1.101 RESID 11 (F): H 6.624 6.624 7.177 -0.553 RESID 12 (D): N 117.847 117.847 118.286 -0.439 RESID 12 (D): HA 3.831 3.831 4.137 -0.306 RESID 12 (D): C 178.767 178.767 178.574 0.193 RESID 12 (D): CA 57.218 57.218 57.411 -0.193 RESID 12 (D): CB 40.299 40.299 40.686 -0.387 RESID 12 (D): H 7.637 7.637 8.351 -0.714 RESID 13 (S): N 111.904 111.904 115.342 -3.438 RESID 13 (S): HA 4.034 4.034 4.121 -0.087 RESID 13 (S): C 176.341 176.341 175.790 0.551 RESID 13 (S): CA 60.857 60.857 61.045 -0.188 RESID 13 (S): CB 63.144 63.144 63.148 -0.004 RESID 13 (S): H 7.539 7.539 7.934 -0.395 RESID 14 (A): N 123.793 123.793 121.877 1.916 RESID 14 (A): HA 4.027 4.027 3.953 0.074 RESID 14 (A): C 180.358 180.358 179.907 0.451 RESID 14 (A): CA 54.840 54.840 54.135 0.705 RESID 14 (A): CB 18.826 18.826 18.465 0.361 RESID 14 (A): H 7.647 7.647 7.439 0.208 RESID 15 (I): N 106.782 106.782 119.262 -12.480 RESID 15 (I): HA 3.720 3.720 3.632 0.088 RESID 15 (I): C 176.012 176.012 177.892 -1.880 RESID 15 (I): CA 63.495 63.495 62.066 1.429 RESID 15 (I): CB 37.795 37.795 36.135 1.660 RESID 15 (I): H 7.146 7.146 7.739 -0.593 RESID 16 (A): N 122.248 122.248 119.057 3.191 RESID 16 (A): HA 4.031 4.031 4.175 -0.144 RESID 16 (A): C 177.072 177.072 177.004 0.068 RESID 16 (A): CA 51.750 51.750 52.116 -0.366 RESID 16 (A): CB 18.370 18.370 18.417 -0.047 RESID 16 (A): H 6.627 6.627 7.508 -0.881 RESID 17 (Q): N 115.254 115.254 118.751 -3.497 RESID 17 (Q): HA 4.219 4.219 4.231 -0.012 RESID 17 (Q): CA 55.898 55.898 55.578 0.320 RESID 17 (Q): CB 33.964 33.964 29.534 4.430 RESID 17 (Q): H 7.136 7.136 7.241 -0.105 RESID 18 (D): N 122.840 122.840 121.926 0.914 RESID 18 (D): HA 4.532 4.532 4.594 -0.062 RESID 18 (D): C 175.348 175.348 175.405 -0.057 RESID 18 (D): CA 53.510 53.510 54.401 -0.892 RESID 18 (D): CB 39.050 39.050 39.322 -0.272 RESID 18 (D): H 8.644 8.644 8.551 0.093 RESID 19 (K): N 118.503 118.503 115.589 2.914 RESID 19 (K): HA 4.383 4.383 4.516 -0.133 RESID 19 (K): C 173.289 173.289 174.679 -1.390 RESID 19 (K): CA 54.721 54.721 53.998 0.723 RESID 19 (K): CB 34.216 34.216 35.314 -1.098 RESID 19 (K): H 7.939 7.939 7.675 0.264 RESID 20 (L): N 120.813 120.813 123.830 -3.017 RESID 20 (L): HA 4.709 4.709 4.821 -0.112 RESID 20 (L): C 174.429 174.429 175.766 -1.337 RESID 20 (L): CA 55.787 55.787 55.207 0.580 RESID 20 (L): CB 41.561 41.561 41.814 -0.253 RESID 20 (L): H 8.625 8.625 8.829 -0.204 RESID 21 (V): N 128.813 128.813 128.347 0.466 RESID 21 (V): HA 4.265 4.265 4.323 -0.058 RESID 21 (V): C 174.618 174.618 175.066 -0.448 RESID 21 (V): CA 61.583 61.583 61.465 0.118 RESID 21 (V): CB 34.577 34.577 32.484 2.093 RESID 21 (V): H 9.251 9.251 9.305 -0.054 RESID 22 (V): N 130.243 130.243 129.732 0.511 RESID 22 (V): HA 4.263 4.263 4.316 -0.054 RESID 22 (V): C 174.802 174.802 174.763 0.039 RESID 22 (V): CA 61.642 61.642 62.270 -0.628 RESID 22 (V): CB 32.824 32.824 32.009 0.815 RESID 22 (V): H 8.969 8.969 9.120 -0.151 RESID 23 (V): N 125.526 125.526 128.347 -2.821 RESID 23 (V): HA 4.652 4.652 4.795 -0.143 RESID 23 (V): C 174.086 174.086 174.777 -0.691 RESID 23 (V): CA 61.783 61.783 60.603 1.180 RESID 23 (V): CB 34.424 34.424 33.244 1.180 RESID 23 (V): H 9.555 9.555 9.000 0.555 RESID 24 (A): N 130.468 130.468 131.420 -0.952 RESID 24 (A): HA 5.003 5.003 4.943 0.060 RESID 24 (A): C 175.093 175.093 175.850 -0.757 RESID 24 (A): CA 51.109 51.109 50.620 0.489 RESID 24 (A): CB 19.543 19.543 20.140 -0.597 RESID 24 (A): H 9.004 9.004 9.331 -0.327 RESID 25 (F): N 124.289 124.289 126.299 -2.010 RESID 25 (F): HA 5.019 5.019 5.628 -0.609 RESID 25 (F): C 174.794 174.794 174.811 -0.017 RESID 25 (F): CA 57.620 57.620 55.872 1.748 RESID 25 (F): CB 39.765 39.765 41.124 -1.359 RESID 25 (F): H 9.455 9.455 9.248 0.207 RESID 26 (Y): N 120.967 120.967 120.680 0.287 RESID 26 (Y): HA 5.351 5.351 4.871 0.480 RESID 26 (Y): C 171.352 171.352 172.520 -1.168 RESID 26 (Y): CA 54.831 54.831 56.100 -1.269 RESID 26 (Y): CB 42.934 42.934 40.442 2.492 RESID 26 (Y): H 8.908 8.908 8.313 0.595 RESID 27 (A): N 119.133 119.133 120.780 -1.647 RESID 27 (A): HA 4.559 4.559 4.989 -0.430 RESID 27 (A): C 179.092 179.092 178.077 1.015 RESID 27 (A): CA 50.154 50.154 49.972 0.182 RESID 27 (A): CB 21.950 21.950 20.863 1.087 RESID 27 (A): H 6.962 6.962 8.380 -1.418 RESID 28 (T): N 116.784 116.784 117.335 -0.551 RESID 28 (T): HA 3.867 3.867 4.196 -0.329 RESID 28 (T): C 174.957 174.957 175.634 -0.677 RESID 28 (T): CA 64.820 64.820 64.642 0.178 RESID 28 (T): CB 69.197 69.197 69.128 0.069 RESID 28 (T): H 10.053 10.053 9.522 0.531 RESID 29 (W): N 114.763 114.763 118.491 -3.728 RESID 29 (W): HA 4.522 4.522 4.758 -0.236 RESID 29 (W): C 175.478 175.478 176.033 -0.555 RESID 29 (W): CA 53.505 53.505 55.526 -2.021 RESID 29 (W): CB 29.344 29.344 28.646 0.698 RESID 29 (W): H 6.495 6.495 7.540 -1.045 RESID 30 (C): N 122.729 122.729 121.222 1.507 RESID 30 (C): HA 4.491 4.491 4.479 0.012 RESID 30 (C): CA 58.502 58.502 59.228 -0.726 RESID 30 (C): CB 27.648 27.648 29.877 -2.229 RESID 30 (C): H 6.484 6.484 7.205 -0.721 RESID 33 (C): HA 3.960 3.960 4.107 -0.147 RESID 33 (C): C 176.605 176.605 175.667 0.938 RESID 33 (C): CA 63.563 63.563 60.716 2.847 RESID 33 (C): CB 28.227 28.227 27.237 0.990 RESID 34 (K): N 120.638 120.638 119.701 0.937 RESID 34 (K): HA 3.922 3.922 3.909 0.013 RESID 34 (K): C 178.623 178.623 177.484 1.139 RESID 34 (K): CA 59.122 59.122 58.134 0.988 RESID 34 (K): CB 32.187 32.187 31.613 0.574 RESID 34 (K): H 7.828 7.828 7.205 0.623 RESID 35 (M): N 115.754 115.754 118.094 -2.340 RESID 35 (M): HA 4.230 4.230 4.294 -0.064 RESID 35 (M): C 177.927 177.927 177.407 0.520 RESID 35 (M): CA 56.931 56.931 56.121 0.810 RESID 35 (M): CB 32.038 32.038 32.958 -0.920 RESID 35 (M): H 7.612 7.612 7.475 0.137 RESID 36 (I): N 114.905 114.905 118.965 -4.060 RESID 36 (I): HA 4.252 4.252 3.783 0.469 RESID 36 (I): C 176.681 176.681 177.251 -0.570 RESID 36 (I): CA 60.143 60.143 62.063 -1.920 RESID 36 (I): CB 38.885 38.885 37.016 1.869 RESID 36 (I): H 7.399 7.399 7.461 -0.062 RESID 37 (A): N 125.154 125.154 122.982 2.172 RESID 37 (A): HA 4.079 4.079 3.941 0.138 RESID 37 (A): CA 57.071 57.071 56.738 0.333 RESID 37 (A): CB 15.458 15.458 16.219 -0.761 RESID 37 (A): H 7.587 7.587 7.389 0.198 RESID 38 (P): HA 4.239 4.239 4.304 -0.065 RESID 38 (P): C 179.456 179.456 178.197 1.259 RESID 38 (P): CA 65.187 65.187 64.634 0.553 RESID 38 (P): CB 30.763 30.763 31.673 -0.910 RESID 39 (M): N 117.231 117.231 118.693 -1.462 RESID 39 (M): HA 3.854 3.854 4.020 -0.166 RESID 39 (M): C 177.388 177.388 177.486 -0.098 RESID 39 (M): CA 57.916 57.916 59.093 -1.177 RESID 39 (M): CB 32.238 32.238 32.417 -0.179 RESID 39 (M): H 7.051 7.051 7.554 -0.503 RESID 40 (I): N 117.419 117.419 118.996 -1.577 RESID 40 (I): HA 3.675 3.675 2.136 1.539 RESID 40 (I): C 177.699 177.699 177.257 0.442 RESID 40 (I): CA 63.669 63.669 64.304 -0.635 RESID 40 (I): CB 35.771 35.771 37.786 -2.015 RESID 40 (I): H 7.825 7.825 7.217 0.608 RESID 41 (E): N 119.014 119.014 118.669 0.345 RESID 41 (E): HA 3.586 3.586 3.760 -0.174 RESID 41 (E): C 180.065 180.065 178.669 1.396 RESID 41 (E): CA 59.407 59.407 59.230 0.178 RESID 41 (E): CB 28.474 28.474 29.151 -0.677 RESID 41 (E): H 7.475 7.475 7.476 -0.001 RESID 42 (K): N 120.988 120.988 119.976 1.012 RESID 42 (K): HA 3.917 3.917 4.028 -0.111 RESID 42 (K): C 179.895 179.895 178.756 1.139 RESID 42 (K): CA 59.034 59.034 58.065 0.969 RESID 42 (K): CB 30.845 30.845 31.743 -0.898 RESID 42 (K): H 7.402 7.402 7.530 -0.128 RESID 43 (F): N 118.946 118.946 118.730 0.216 RESID 43 (F): HA 3.164 3.164 3.982 -0.818 RESID 43 (F): C 177.806 177.806 177.731 0.075 RESID 43 (F): CA 60.022 60.022 58.709 1.313 RESID 43 (F): CB 37.420 37.420 37.769 -0.349 RESID 43 (F): H 8.270 8.270 7.632 0.638 RESID 44 (S): N 116.035 116.035 113.108 2.927 RESID 44 (S): HA 2.873 2.873 4.349 -1.476 RESID 44 (S): C 175.522 175.522 176.121 -0.599 RESID 44 (S): CA 60.173 60.173 60.218 -0.045 RESID 44 (S): CB 61.911 61.911 63.077 -1.166 RESID 44 (S): H 7.763 7.763 7.683 0.080 RESID 45 (E): N 120.563 120.563 121.762 -1.199 RESID 45 (E): HA 4.059 4.059 4.014 0.045 RESID 45 (E): C 177.798 177.798 177.429 0.369 RESID 45 (E): CA 57.303 57.303 59.085 -1.782 RESID 45 (E): CB 29.637 29.637 29.590 0.047 RESID 45 (E): H 6.888 6.888 7.574 -0.686 RESID 46 (Q): N 118.400 118.400 116.661 1.739 RESID 46 (Q): HA 3.927 3.927 4.112 -0.185 RESID 46 (Q): C 175.422 175.422 176.568 -1.146 RESID 46 (Q): CA 57.033 57.033 57.241 -0.208 RESID 46 (Q): CB 29.690 29.690 29.893 -0.203 RESID 46 (Q): H 7.451 7.451 7.524 -0.073 RESID 47 (Y): N 115.979 115.979 114.744 1.235 RESID 47 (Y): HA 4.983 4.983 5.112 -0.129 RESID 47 (Y): CA 56.084 56.084 53.883 2.201 RESID 47 (Y): CB 38.074 38.074 37.838 0.236 RESID 47 (Y): H 7.433 7.433 7.462 -0.029 RESID 48 (P): HA 4.711 4.711 4.567 0.144 RESID 48 (P): C 177.453 177.453 177.929 -0.476 RESID 48 (P): CA 64.294 64.294 63.922 0.372 RESID 48 (P): CB 31.870 31.870 32.000 -0.130 RESID 49 (Q): N 119.035 119.035 118.852 0.183 RESID 49 (Q): HA 4.360 4.360 4.215 0.145 RESID 49 (Q): C 174.990 174.990 175.217 -0.227 RESID 49 (Q): CA 56.460 56.460 57.196 -0.736 RESID 49 (Q): CB 27.779 27.779 28.697 -0.918 RESID 49 (Q): H 9.617 9.617 8.509 1.108 RESID 50 (A): N 127.008 127.008 120.401 6.607 RESID 50 (A): HA 5.047 5.047 4.685 0.362 RESID 50 (A): C 175.173 175.173 176.361 -1.188 RESID 50 (A): CA 50.049 50.049 50.783 -0.734 RESID 50 (A): CB 22.166 22.166 21.468 0.698 RESID 50 (A): H 8.170 8.170 7.487 0.683 RESID 51 (D): N 120.039 120.039 120.580 -0.541 RESID 51 (D): HA 5.105 5.105 4.545 0.560 RESID 51 (D): C 174.707 174.707 174.724 -0.017 RESID 51 (D): CA 53.004 53.004 53.636 -0.632 RESID 51 (D): CB 44.273 44.273 44.275 -0.002 RESID 51 (D): H 8.411 8.411 8.854 -0.443 RESID 52 (F): N 120.670 120.670 117.379 3.291 RESID 52 (F): HA 5.179 5.179 5.085 0.094 RESID 52 (F): C 174.633 174.633 173.329 1.304 RESID 52 (F): CA 56.712 56.712 55.383 1.329 RESID 52 (F): CB 41.874 41.874 40.114 1.760 RESID 52 (F): H 8.943 8.943 7.052 1.891 RESID 53 (Y): N 120.949 120.949 121.275 -0.326 RESID 53 (Y): HA 5.477 5.477 5.364 0.113 RESID 53 (Y): C 174.507 174.507 174.772 -0.265 RESID 53 (Y): CA 55.713 55.713 56.514 -0.801 RESID 53 (Y): CB 45.842 45.842 42.737 3.105 RESID 53 (Y): H 9.336 9.336 9.070 0.266 RESID 54 (K): N 115.771 115.771 119.700 -3.929 RESID 54 (K): HA 5.499 5.499 5.444 0.055 RESID 54 (K): C 173.200 173.200 174.129 -0.929 RESID 54 (K): CA 53.495 53.495 54.639 -1.144 RESID 54 (K): CB 35.956 35.956 37.636 -1.680 RESID 54 (K): H 8.451 8.451 8.929 -0.478 RESID 55 (L): N 123.037 123.037 118.882 4.155 RESID 55 (L): HA 4.471 4.471 4.497 -0.026 RESID 55 (L): C 172.053 172.053 173.063 -1.010 RESID 55 (L): CA 55.386 55.386 54.421 0.965 RESID 55 (L): CB 45.813 45.813 46.020 -0.207 RESID 55 (L): H 8.783 8.783 8.711 0.072 RESID 56 (D): N 126.250 126.250 123.374 2.876 RESID 56 (D): HA 4.157 4.157 4.980 -0.823 RESID 56 (D): C 178.219 178.219 177.239 0.980 RESID 56 (D): CA 52.242 52.242 53.757 -1.515 RESID 56 (D): CB 40.748 40.748 41.953 -1.205 RESID 56 (D): H 8.580 8.580 8.360 0.220 RESID 57 (V): N 123.015 123.015 123.935 -0.920 RESID 57 (V): HA 3.416 3.416 4.182 -0.766 RESID 57 (V): C 175.672 175.672 176.626 -0.954 RESID 57 (V): CA 64.696 64.696 64.082 0.614 RESID 57 (V): CB 31.003 31.003 32.066 -1.063 RESID 57 (V): H 8.767 8.767 8.627 0.140 RESID 58 (D): N 118.536 118.536 118.698 -0.162 RESID 58 (D): HA 4.695 4.695 4.587 0.108 RESID 58 (D): C 177.541 177.541 177.619 -0.078 RESID 58 (D): CA 56.159 56.159 57.016 -0.857 RESID 58 (D): CB 40.470 40.470 41.279 -0.809 RESID 58 (D): H 8.653 8.653 7.964 0.689 RESID 59 (E): N 119.610 119.610 118.337 1.273 RESID 59 (E): HA 4.353 4.353 4.326 0.027 RESID 59 (E): C 177.106 177.106 177.143 -0.037 RESID 59 (E): CA 57.369 57.369 57.777 -0.408 RESID 59 (E): CB 31.700 31.700 31.002 0.698 RESID 59 (E): H 7.596 7.596 7.638 -0.042 RESID 60 (L): N 121.513 121.513 120.994 0.519 RESID 60 (L): HA 4.912 4.912 4.768 0.144 RESID 60 (L): C 177.050 177.050 176.857 0.193 RESID 60 (L): CA 52.364 52.364 52.791 -0.427 RESID 60 (L): CB 41.622 41.622 40.049 1.573 RESID 60 (L): H 7.689 7.689 8.426 -0.737 RESID 61 (G): N 111.170 111.170 110.403 0.767 RESID 61 (G): C 176.313 176.313 175.506 0.807 RESID 61 (G): CA 48.223 48.223 47.127 1.096 RESID 61 (G): H 8.218 8.218 8.643 -0.425 RESID 62 (D): N 119.711 119.711 121.061 -1.350 RESID 62 (D): HA 4.318 4.318 4.373 -0.055 RESID 62 (D): C 178.935 178.935 178.200 0.735 RESID 62 (D): CA 56.679 56.679 57.485 -0.806 RESID 62 (D): CB 39.263 39.263 40.142 -0.879 RESID 62 (D): H 9.141 9.141 8.591 0.550 RESID 63 (V): N 120.511 120.511 119.891 0.620 RESID 63 (V): HA 3.323 3.323 3.602 -0.279 RESID 63 (V): C 179.266 179.266 177.471 1.795 RESID 63 (V): CA 65.394 65.394 66.170 -0.776 RESID 63 (V): CB 31.292 31.292 31.790 -0.497 RESID 63 (V): H 7.275 7.275 7.629 -0.354 RESID 64 (A): N 122.711 122.711 120.882 1.829 RESID 64 (A): HA 3.790 3.790 3.983 -0.193 RESID 64 (A): C 178.540 178.540 179.822 -1.282 RESID 64 (A): CA 55.885 55.885 55.480 0.405 RESID 64 (A): CB 17.817 17.817 18.326 -0.509 RESID 64 (A): H 7.264 7.264 7.785 -0.520 RESID 65 (Q): N 117.988 117.988 116.997 0.991 RESID 65 (Q): HA 4.057 4.057 4.106 -0.049 RESID 65 (Q): C 180.544 180.544 179.105 1.439 RESID 65 (Q): CA 59.009 59.009 57.612 1.397 RESID 65 (Q): CB 28.301 28.301 28.391 -0.090 RESID 65 (Q): H 8.344 8.344 7.954 0.390 RESID 66 (K): N 120.050 120.050 120.514 -0.464 RESID 66 (K): HA 4.054 4.054 3.997 0.057 RESID 66 (K): C 176.954 176.954 176.838 0.116 RESID 66 (K): CA 58.817 58.817 58.391 0.427 RESID 66 (K): CB 32.179 32.179 32.061 0.118 RESID 66 (K): H 7.971 7.971 7.963 0.008 RESID 67 (N): N 114.553 114.553 114.268 0.285 RESID 67 (N): HA 4.776 4.776 4.600 0.176 RESID 67 (N): C 171.614 171.614 173.895 -2.281 RESID 67 (N): CA 54.080 54.080 52.755 1.325 RESID 67 (N): CB 40.109 40.109 38.504 1.605 RESID 67 (N): H 7.064 7.064 7.296 -0.232 RESID 68 (E): N 114.491 114.491 113.782 0.709 RESID 68 (E): HA 3.741 3.741 3.890 -0.149 RESID 68 (E): C 175.660 175.660 174.597 1.063 RESID 68 (E): CA 57.006 57.006 57.055 -0.049 RESID 68 (E): CB 26.972 26.972 28.075 -1.103 RESID 68 (E): H 7.755 7.755 7.525 0.230 RESID 69 (V): N 120.375 120.375 119.037 1.338 RESID 69 (V): HA 3.904 3.904 4.293 -0.389 RESID 69 (V): C 175.415 175.415 174.590 0.825 RESID 69 (V): CA 62.870 62.870 61.539 1.331 RESID 69 (V): CB 30.914 30.914 32.416 -1.502 RESID 69 (V): H 7.787 7.787 8.048 -0.261 RESID 70 (S): N 121.558 121.558 124.330 -2.772 RESID 70 (S): HA 4.488 4.488 4.586 -0.098 RESID 70 (S): C 172.616 172.616 174.683 -2.067 RESID 70 (S): CA 57.728 57.728 59.064 -1.336 RESID 70 (S): CB 64.713 64.713 63.954 0.759 RESID 70 (S): H 8.565 8.565 8.714 -0.149 RESID 71 (A): N 125.848 125.848 124.771 1.077 RESID 71 (A): HA 4.579 4.579 4.547 0.032 RESID 71 (A): C 175.531 175.531 175.920 -0.389 RESID 71 (A): CA 51.492 51.492 51.824 -0.332 RESID 71 (A): CB 21.362 21.362 19.871 1.491 RESID 71 (A): H 7.861 7.861 7.954 -0.093 RESID 72 (M): N 118.991 118.991 116.683 2.308 RESID 72 (M): HA 4.879 4.879 4.966 -0.087 RESID 72 (M): CA 51.907 51.907 52.896 -0.989 RESID 72 (M): CB 35.595 35.595 34.994 0.601 RESID 72 (M): H 8.553 8.553 8.254 0.299 RESID 73 (P): HA 5.006 5.006 4.840 0.166 RESID 73 (P): C 176.015 176.015 175.905 0.110 RESID 73 (P): CA 63.029 63.029 62.554 0.475 RESID 73 (P): CB 34.365 34.365 33.264 1.101 RESID 74 (T): N 114.577 114.577 116.760 -2.183 RESID 74 (T): HA 5.013 5.013 5.016 -0.003 RESID 74 (T): C 171.538 171.538 173.297 -1.759 RESID 74 (T): CA 63.556 63.556 61.945 1.611 RESID 74 (T): CB 73.238 73.238 72.065 1.173 RESID 74 (T): H 7.772 7.772 9.036 -1.264 RESID 75 (L): N 131.086 131.086 126.445 4.641 RESID 75 (L): HA 5.486 5.486 5.505 -0.019 RESID 75 (L): C 174.827 174.827 175.161 -0.334 RESID 75 (L): CA 53.322 53.322 54.137 -0.815 RESID 75 (L): CB 44.149 44.149 44.157 -0.008 RESID 75 (L): H 9.517 9.517 9.386 0.131 RESID 76 (L): N 123.573 123.573 125.161 -1.588 RESID 76 (L): HA 4.903 4.903 4.892 0.011 RESID 76 (L): C 174.229 174.229 175.032 -0.803 RESID 76 (L): CA 53.487 53.487 53.813 -0.326 RESID 76 (L): CB 46.070 46.070 45.322 0.748 RESID 76 (L): H 9.214 9.214 9.162 0.052 RESID 77 (L): N 123.032 123.032 125.669 -2.637 RESID 77 (L): HA 5.248 5.248 5.587 -0.339 RESID 77 (L): C 174.961 174.961 175.934 -0.973 RESID 77 (L): CA 54.729 54.729 53.573 1.156 RESID 77 (L): CB 42.691 42.691 42.935 -0.244 RESID 77 (L): H 8.189 8.189 9.102 -0.913 RESID 78 (F): N 121.929 121.929 122.651 -0.722 RESID 78 (F): HA 5.397 5.397 4.928 0.469 RESID 78 (F): C 174.427 174.427 174.127 0.300 RESID 78 (F): CA 56.381 56.381 56.865 -0.484 RESID 78 (F): CB 44.318 44.318 44.175 0.143 RESID 78 (F): H 9.748 9.748 9.165 0.583 RESID 79 (K): N 117.221 117.221 120.286 -3.065 RESID 79 (K): HA 4.813 4.813 5.209 -0.396 RESID 79 (K): C 177.709 177.709 176.184 1.525 RESID 79 (K): CA 57.422 57.422 55.333 2.089 RESID 79 (K): CB 36.270 36.270 36.073 0.197 RESID 79 (K): H 8.741 8.741 9.346 -0.605 RESID 80 (N): N 125.563 125.563 124.682 0.881 RESID 80 (N): HA 4.305 4.305 4.376 -0.071 RESID 80 (N): C 175.395 175.395 175.484 -0.089 RESID 80 (N): CA 54.469 54.469 54.165 0.304 RESID 80 (N): CB 37.671 37.671 36.094 1.577 RESID 80 (N): H 8.890 8.890 9.041 -0.151 RESID 81 (G): N 102.976 102.976 105.040 -2.064 RESID 81 (G): C 173.223 173.223 173.712 -0.489 RESID 81 (G): CA 45.645 45.645 45.332 0.313 RESID 81 (G): H 8.640 8.640 8.875 -0.235 RESID 82 (K): N 119.280 119.280 118.972 0.308 RESID 82 (K): HA 4.723 4.723 4.818 -0.095 RESID 82 (K): C 174.897 174.897 174.788 0.109 RESID 82 (K): CA 54.355 54.355 54.080 0.275 RESID 82 (K): CB 35.327 35.327 35.468 -0.141 RESID 82 (K): H 7.583 7.583 7.840 -0.257 RESID 83 (E): N 125.460 125.460 119.947 5.513 RESID 83 (E): HA 3.859 3.859 3.484 0.375 RESID 83 (E): C 177.249 177.249 177.198 0.051 RESID 83 (E): CA 56.959 56.959 57.538 -0.579 RESID 83 (E): CB 30.512 30.512 30.279 0.233 RESID 83 (E): H 8.818 8.818 8.695 0.123 RESID 84 (V): N 121.989 121.989 112.632 9.357 RESID 84 (V): HA 4.422 4.422 4.359 0.063 RESID 84 (V): C 175.625 175.625 175.038 0.587 RESID 84 (V): CA 61.083 61.083 61.785 -0.702 RESID 84 (V): CB 33.091 33.091 34.367 -1.276 RESID 84 (V): H 9.281 9.281 8.216 1.065 RESID 85 (A): N 121.284 121.284 122.687 -1.403 RESID 85 (A): HA 4.399 4.399 4.579 -0.180 RESID 85 (A): C 173.805 173.805 174.393 -0.588 RESID 85 (A): CA 52.656 52.656 52.032 0.624 RESID 85 (A): CB 21.987 21.987 21.886 0.101 RESID 85 (A): H 7.564 7.564 7.576 -0.012 RESID 86 (K): N 119.558 119.558 122.412 -2.854 RESID 86 (K): HA 4.946 4.946 5.374 -0.428 RESID 86 (K): C 174.999 174.999 174.957 0.042 RESID 86 (K): CA 55.339 55.339 55.243 0.096 RESID 86 (K): CB 35.605 35.605 35.818 -0.213 RESID 86 (K): H 8.000 8.000 8.293 -0.293 RESID 87 (V): N 126.118 126.118 121.100 5.018 RESID 87 (V): HA 4.703 4.703 4.657 0.046 RESID 87 (V): C 174.516 174.516 174.677 -0.161 RESID 87 (V): CA 61.379 61.379 60.132 1.247 RESID 87 (V): CB 34.187 34.187 35.217 -1.030 RESID 87 (V): H 9.198 9.198 9.272 -0.074 RESID 88 (V): N 128.549 128.549 118.043 10.506 RESID 88 (V): HA 4.454 4.454 4.727 -0.273 RESID 88 (V): C 176.142 176.142 175.226 0.916 RESID 88 (V): CA 61.982 61.982 61.052 0.930 RESID 88 (V): CB 32.641 32.641 31.478 1.163 RESID 88 (V): H 9.031 9.031 8.552 0.479 RESID 89 (G): N 114.516 114.516 107.728 6.788 RESID 89 (G): C 173.063 173.063 173.419 -0.356 RESID 89 (G): CA 43.506 43.506 45.253 -1.747 RESID 89 (G): H 8.379 8.379 7.548 0.831 RESID 90 (A): N 122.292 122.292 124.637 -2.345 RESID 90 (A): HA 4.195 4.195 4.213 -0.018 RESID 90 (A): C 174.897 174.897 176.906 -2.009 RESID 90 (A): CA 50.439 50.439 52.763 -2.324 RESID 90 (A): CB 17.881 17.881 18.603 -0.722 RESID 90 (A): H 8.592 8.592 8.461 0.131 RESID 91 (N): N 120.220 120.220 124.016 -3.796 RESID 91 (N): HA 5.111 5.111 4.995 0.116 RESID 91 (N): CA 50.012 50.012 49.715 0.297 RESID 91 (N): CB 38.978 38.978 39.603 -0.625 RESID 91 (N): H 7.386 7.386 8.563 -1.177 RESID 92 (P): HA 4.028 4.028 4.204 -0.176 RESID 92 (P): CA 62.097 62.097 66.617 -4.520 RESID 93 (A): HA 4.095 4.095 4.264 -0.169 RESID 93 (A): C 180.205 180.205 179.725 0.480 RESID 93 (A): CA 55.166 55.166 54.733 0.433 RESID 93 (A): CB 17.981 17.981 18.052 -0.071 RESID 94 (A): N 120.499 120.499 122.021 -1.522 RESID 94 (A): HA 4.061 4.061 4.196 -0.135 RESID 94 (A): C 180.917 180.917 179.934 0.983 RESID 94 (A): CA 54.260 54.260 54.871 -0.611 RESID 94 (A): CB 18.798 18.798 18.431 0.367 RESID 94 (A): H 7.223 7.223 8.357 -1.134 RESID 95 (I): N 119.397 119.397 117.314 2.083 RESID 95 (I): HA 3.352 3.352 3.800 -0.448 RESID 95 (I): C 176.217 176.217 177.470 -1.253 RESID 95 (I): CA 65.953 65.953 62.178 3.775 RESID 95 (I): CB 38.380 38.380 36.823 1.557 RESID 95 (I): H 7.772 7.772 8.661 -0.889 RESID 96 (K): N 118.919 118.919 120.983 -2.064 RESID 96 (K): HA 3.017 3.017 3.842 -0.825 RESID 96 (K): C 177.824 177.824 179.472 -1.648 RESID 96 (K): CA 60.626 60.626 59.373 1.253 RESID 96 (K): CB 32.165 32.165 32.141 0.024 RESID 96 (K): H 8.112 8.112 7.730 0.382 RESID 97 (Q): N 115.480 115.480 118.781 -3.301 RESID 97 (Q): HA 3.852 3.852 4.035 -0.183 RESID 97 (Q): C 178.014 178.014 177.803 0.211 RESID 97 (Q): CA 58.583 58.583 58.464 0.119 RESID 97 (Q): CB 28.344 28.344 28.661 -0.317 RESID 97 (Q): H 7.686 7.686 8.139 -0.453 RESID 98 (A): N 120.911 120.911 123.480 -2.569 RESID 98 (A): HA 3.930 3.930 3.974 -0.044 RESID 98 (A): C 179.544 179.544 179.621 -0.077 RESID 98 (A): CA 54.749 54.749 55.141 -0.392 RESID 98 (A): CB 17.915 17.915 17.993 -0.078 RESID 98 (A): H 7.446 7.446 7.389 0.057 RESID 99 (I): N 117.780 117.780 117.850 -0.070 RESID 99 (I): HA 3.047 3.047 3.597 -0.550 RESID 99 (I): C 177.087 177.087 178.147 -1.060 RESID 99 (I): CA 65.459 65.459 62.671 2.788 RESID 99 (I): CB 38.132 38.132 35.951 2.181 RESID 99 (I): H 7.735 7.735 8.209 -0.474 RESID 100 (A): N 119.516 119.516 120.731 -1.215 RESID 100 (A): C 180.431 180.431 178.458 1.973 RESID 100 (A): CA 55.245 55.245 54.002 1.243 RESID 100 (A): CB 18.293 18.293 18.099 0.194 RESID 100 (A): H 8.214 8.214 7.329 0.885 RESID 101 (A): N 115.674 115.674 120.240 -4.566 RESID 101 (A): HA 4.070 4.070 4.083 -0.013 RESID 101 (A): C 178.213 178.213 178.732 -0.519 RESID 101 (A): CA 53.884 53.884 53.836 0.048 RESID 101 (A): CB 19.043 19.043 19.516 -0.473 RESID 101 (A): H 7.619 7.619 7.440 0.179 RESID 102 (N): N 115.986 115.986 115.891 0.095 RESID 102 (N): HA 4.784 4.784 4.607 0.177 RESID 102 (N): C 172.740 172.740 175.109 -2.369 RESID 102 (N): CA 54.300 54.300 54.181 0.118 RESID 102 (N): CB 42.889 42.889 39.648 3.240 RESID 102 (N): H 7.116 7.116 8.253 -1.137 N HA C CA CB H RESID 3 (T): 4.064 0.018 -0.439 -0.903 -0.063 -0.319 RESID 4 (Q): 2.676 0.187 1.280 -0.602 0.045 0.522 RESID 5 (F): -2.186 0.288 0.307 1.201 0.249 -0.372 RESID 6 (K): 1.778 0.028 0.587 -0.319 -0.421 1.254 RESID 7 (T): -1.964 -0.093 -0.399 -0.651 0.636 -0.295 RESID 8 (A): 2.424 -0.417 -0.119 0.124 -0.371 0.408 RESID 9 (S): -2.965 0.146 0.224 -0.690 -0.600 0.490 RESID 10 (E): 0.149 -0.017 0.877 -0.538 1.969 0.071 RESID 11 (F): 1.092 -0.103 -1.990 -0.062 -1.101 -0.553 RESID 12 (D): -0.439 -0.306 0.193 -0.193 -0.387 -0.714 RESID 13 (S): -3.438 -0.087 0.551 -0.188 -0.004 -0.395 RESID 14 (A): 1.916 0.074 0.451 0.705 0.361 0.208 RESID 15 (I): -12.480 0.088 -1.880 1.429 1.660 -0.593 RESID 16 (A): 3.191 -0.144 0.068 -0.366 -0.047 -0.881 RESID 17 (Q): -3.497 -0.012 ----- 0.320 4.430 -0.105 RESID 18 (D): 0.914 -0.062 -0.057 -0.892 -0.272 0.093 RESID 19 (K): 2.914 -0.133 -1.390 0.723 -1.098 0.264 RESID 20 (L): -3.017 -0.112 -1.337 0.580 -0.253 -0.204 RESID 21 (V): 0.466 -0.058 -0.448 0.118 2.093 -0.054 RESID 22 (V): 0.511 -0.054 0.039 -0.628 0.815 -0.151 RESID 23 (V): -2.821 -0.143 -0.691 1.180 1.180 0.555 RESID 24 (A): -0.952 0.060 -0.757 0.489 -0.597 -0.327 RESID 25 (F): -2.010 -0.609 -0.017 1.748 -1.359 0.207 RESID 26 (Y): 0.287 0.480 -1.168 -1.269 2.492 0.595 RESID 27 (A): -1.647 -0.430 1.015 0.182 1.087 -1.418 RESID 28 (T): -0.551 -0.329 -0.677 0.178 0.069 0.531 RESID 29 (W): -3.728 -0.236 -0.555 -2.021 0.698 -1.045 RESID 30 (C): 1.507 0.012 ----- -0.726 -2.229 -0.721 RESID 33 (C): ----- -0.147 0.938 2.847 0.990 ----- RESID 34 (K): 0.937 0.013 1.139 0.988 0.574 0.623 RESID 35 (M): -2.340 -0.064 0.520 0.810 -0.920 0.137 RESID 36 (I): -4.060 0.469 -0.570 -1.920 1.869 -0.062 RESID 37 (A): 2.172 0.138 ----- 0.333 -0.761 0.198 RESID 38 (P): ----- -0.065 1.259 0.553 -0.910 ----- RESID 39 (M): -1.462 -0.166 -0.098 -1.177 -0.179 -0.503 RESID 40 (I): -1.577 1.539 0.442 -0.635 -2.015 0.608 RESID 41 (E): 0.345 -0.174 1.396 0.178 -0.677 -0.001 RESID 42 (K): 1.012 -0.111 1.139 0.969 -0.898 -0.128 RESID 43 (F): 0.216 -0.818 0.075 1.313 -0.349 0.638 RESID 44 (S): 2.927 -1.476 -0.599 -0.045 -1.166 0.080 RESID 45 (E): -1.199 0.045 0.369 -1.782 0.047 -0.686 RESID 46 (Q): 1.739 -0.185 -1.146 -0.208 -0.203 -0.073 RESID 47 (Y): 1.235 -0.129 ----- 2.201 0.236 -0.029 RESID 48 (P): ----- 0.144 -0.476 0.372 -0.130 ----- RESID 49 (Q): 0.183 0.145 -0.227 -0.736 -0.918 1.108 RESID 50 (A): 6.607 0.362 -1.188 -0.734 0.698 0.683 RESID 51 (D): -0.541 0.560 -0.017 -0.632 -0.002 -0.443 RESID 52 (F): 3.291 0.094 1.304 1.329 1.760 1.891 RESID 53 (Y): -0.326 0.113 -0.265 -0.801 3.105 0.266 RESID 54 (K): -3.929 0.055 -0.929 -1.144 -1.680 -0.478 RESID 55 (L): 4.155 -0.026 -1.010 0.965 -0.207 0.072 RESID 56 (D): 2.876 -0.823 0.980 -1.515 -1.205 0.220 RESID 57 (V): -0.920 -0.766 -0.954 0.614 -1.063 0.140 RESID 58 (D): -0.162 0.108 -0.078 -0.857 -0.809 0.689 RESID 59 (E): 1.273 0.027 -0.037 -0.408 0.698 -0.042 RESID 60 (L): 0.519 0.144 0.193 -0.427 1.573 -0.737 RESID 61 (G): 0.767 ----- 0.807 1.096 ----- -0.425 RESID 62 (D): -1.350 -0.055 0.735 -0.806 -0.879 0.550 RESID 63 (V): 0.620 -0.279 1.795 -0.776 -0.497 -0.354 RESID 64 (A): 1.829 -0.193 -1.282 0.405 -0.509 -0.520 RESID 65 (Q): 0.991 -0.049 1.439 1.397 -0.090 0.390 RESID 66 (K): -0.464 0.057 0.116 0.427 0.118 0.008 RESID 67 (N): 0.285 0.176 -2.281 1.325 1.605 -0.232 RESID 68 (E): 0.709 -0.149 1.063 -0.049 -1.103 0.230 RESID 69 (V): 1.338 -0.389 0.825 1.331 -1.502 -0.261 RESID 70 (S): -2.772 -0.098 -2.067 -1.336 0.759 -0.149 RESID 71 (A): 1.077 0.032 -0.389 -0.332 1.491 -0.093 RESID 72 (M): 2.308 -0.087 ----- -0.989 0.601 0.299 RESID 73 (P): ----- 0.166 0.110 0.475 1.101 ----- RESID 74 (T): -2.183 -0.003 -1.759 1.611 1.173 -1.264 RESID 75 (L): 4.641 -0.019 -0.334 -0.815 -0.008 0.131 RESID 76 (L): -1.588 0.011 -0.803 -0.326 0.748 0.052 RESID 77 (L): -2.637 -0.339 -0.973 1.156 -0.244 -0.913 RESID 78 (F): -0.722 0.469 0.300 -0.484 0.143 0.583 RESID 79 (K): -3.065 -0.396 1.525 2.089 0.197 -0.605 RESID 80 (N): 0.881 -0.071 -0.089 0.304 1.577 -0.151 RESID 81 (G): -2.064 ----- -0.489 0.313 ----- -0.235 RESID 82 (K): 0.308 -0.095 0.109 0.275 -0.141 -0.257 RESID 83 (E): 5.513 0.375 0.051 -0.579 0.233 0.123 RESID 84 (V): 9.357 0.063 0.587 -0.702 -1.276 1.065 RESID 85 (A): -1.403 -0.180 -0.588 0.624 0.101 -0.012 RESID 86 (K): -2.854 -0.428 0.042 0.096 -0.213 -0.293 RESID 87 (V): 5.018 0.046 -0.161 1.247 -1.030 -0.074 RESID 88 (V): 10.506 -0.273 0.916 0.930 1.163 0.479 RESID 89 (G): 6.788 ----- -0.356 -1.747 ----- 0.831 RESID 90 (A): -2.345 -0.018 -2.009 -2.324 -0.722 0.131 RESID 91 (N): -3.796 0.116 ----- 0.297 -0.625 -1.177 RESID 92 (P): ----- -0.176 ----- -4.520 ----- ----- RESID 93 (A): ----- -0.169 0.480 0.433 -0.071 ----- RESID 94 (A): -1.522 -0.135 0.983 -0.611 0.367 -1.134 RESID 95 (I): 2.083 -0.448 -1.253 3.775 1.557 -0.889 RESID 96 (K): -2.064 -0.825 -1.648 1.253 0.024 0.382 RESID 97 (Q): -3.301 -0.183 0.211 0.119 -0.317 -0.453 RESID 98 (A): -2.569 -0.044 -0.077 -0.392 -0.078 0.057 RESID 99 (I): -0.070 -0.550 -1.060 2.788 2.181 -0.474 RESID 100 (A): -1.215 ----- 1.973 1.243 0.194 0.885 RESID 101 (A): -4.566 -0.013 -0.519 0.048 -0.473 0.179 RESID 102 (N): 0.095 0.177 -2.369 0.118 3.240 -1.137 DATA CS_STAT_INFO N RMS: 3.146 ppm Count: 93 Average Difference: -0.134 +/- 3.160 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 101 Average Difference: 0.067 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.965 ppm Count: 92 Average Difference: 0.119 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 1.171 ppm Count: 99 Average Difference: -0.081 +/- 1.174 ppm DATA CS_STAT_INFO CB RMS: 1.165 ppm Count: 95 Average Difference: -0.153 +/- 1.161 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 93 Average Difference: 0.036 +/- 0.583 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.020 125.020 120.269 4.751 RESID 2 (V): HA 4.078 4.078 4.243 -0.165 RESID 2 (V): C 175.261 175.261 175.247 0.014 RESID 2 (V): CA 61.049 61.049 61.339 -0.290 RESID 2 (V): CB 32.667 32.667 34.692 -2.025 RESID 2 (V): H 8.590 8.590 8.341 0.249 RESID 3 (T): N 125.759 125.759 124.853 0.906 RESID 3 (T): HA 4.138 4.138 4.326 -0.188 RESID 3 (T): C 173.129 173.129 172.974 0.155 RESID 3 (T): CA 62.804 62.804 62.844 -0.040 RESID 3 (T): CB 69.547 69.547 69.439 0.108 RESID 3 (T): H 7.778 7.778 8.632 -0.854 RESID 4 (Q): N 127.746 127.746 123.183 4.563 RESID 4 (Q): HA 4.739 4.739 5.021 -0.282 RESID 4 (Q): C 176.754 176.754 175.562 1.192 RESID 4 (Q): CA 54.435 54.435 55.051 -0.616 RESID 4 (Q): CB 29.530 29.530 30.375 -0.845 RESID 4 (Q): H 8.975 8.975 8.382 0.593 RESID 5 (F): N 126.242 126.242 125.226 1.016 RESID 5 (F): HA 4.817 4.817 5.010 -0.193 RESID 5 (F): C 176.102 176.102 176.018 0.084 RESID 5 (F): CA 58.528 58.528 55.538 2.990 RESID 5 (F): CB 40.520 40.520 41.289 -0.769 RESID 5 (F): H 8.422 8.422 8.404 0.018 RESID 6 (K): N 119.482 119.482 117.857 1.625 RESID 6 (K): HA 4.621 4.621 4.561 0.060 RESID 6 (K): C 176.994 176.994 175.461 1.533 RESID 6 (K): CA 56.015 56.015 56.037 -0.022 RESID 6 (K): CB 34.132 34.132 34.970 -0.838 RESID 6 (K): H 9.822 9.822 9.574 0.248 RESID 7 (T): N 107.464 107.464 108.883 -1.419 RESID 7 (T): HA 4.597 4.597 4.576 0.021 RESID 7 (T): C 173.921 173.921 174.514 -0.593 RESID 7 (T): CA 59.155 59.155 60.319 -1.164 RESID 7 (T): CB 72.660 72.660 72.601 0.059 RESID 7 (T): H 7.484 7.484 7.223 0.261 RESID 8 (A): N 123.987 123.987 124.378 -0.391 RESID 8 (A): HA 3.709 3.709 4.057 -0.348 RESID 8 (A): C 179.409 179.409 178.441 0.968 RESID 8 (A): CA 55.002 55.002 54.516 0.486 RESID 8 (A): CB 18.090 18.090 18.412 -0.322 RESID 8 (A): H 9.031 9.031 8.820 0.211 RESID 9 (S): N 112.387 112.387 114.467 -2.080 RESID 9 (S): HA 4.127 4.127 3.973 0.154 RESID 9 (S): C 177.070 177.070 176.689 0.381 RESID 9 (S): CA 61.109 61.109 61.592 -0.483 RESID 9 (S): CB 62.226 62.226 62.774 -0.548 RESID 9 (S): H 8.161 8.161 8.159 0.002 RESID 10 (E): N 121.941 121.941 122.113 -0.172 RESID 10 (E): HA 3.851 3.851 3.781 0.070 RESID 10 (E): C 178.776 178.776 178.150 0.626 RESID 10 (E): CA 58.683 58.683 59.003 -0.320 RESID 10 (E): CB 31.004 31.004 29.315 1.689 RESID 10 (E): H 7.522 7.522 7.473 0.049 RESID 11 (F): N 120.541 120.541 119.314 1.227 RESID 11 (F): HA 2.846 2.846 2.847 -0.001 RESID 11 (F): C 174.944 174.944 177.001 -2.057 RESID 11 (F): CA 60.707 60.707 60.461 0.247 RESID 11 (F): CB 37.738 37.738 38.887 -1.149 RESID 11 (F): H 6.624 6.624 7.123 -0.499 RESID 12 (D): N 117.847 117.847 118.152 -0.305 RESID 12 (D): HA 3.831 3.831 4.193 -0.362 RESID 12 (D): C 178.767 178.767 178.542 0.225 RESID 12 (D): CA 57.218 57.218 57.319 -0.101 RESID 12 (D): CB 40.299 40.299 40.783 -0.485 RESID 12 (D): H 7.637 7.637 8.334 -0.697 RESID 13 (S): N 111.904 111.904 115.558 -3.654 RESID 13 (S): HA 4.034 4.034 4.079 -0.045 RESID 13 (S): C 176.341 176.341 175.552 0.789 RESID 13 (S): CA 60.857 60.857 61.567 -0.710 RESID 13 (S): CB 63.144 63.144 62.918 0.226 RESID 13 (S): H 7.539 7.539 8.219 -0.680 RESID 14 (A): N 123.793 123.793 121.079 2.714 RESID 14 (A): HA 4.027 4.027 4.028 -0.001 RESID 14 (A): C 180.358 180.358 178.761 1.597 RESID 14 (A): CA 54.840 54.840 53.792 1.048 RESID 14 (A): CB 18.826 18.826 18.486 0.340 RESID 14 (A): H 7.647 7.647 7.242 0.405 RESID 15 (I): N 106.782 106.782 118.145 -11.363 RESID 15 (I): HA 3.720 3.720 3.842 -0.122 RESID 15 (I): C 176.012 176.012 177.338 -1.326 RESID 15 (I): CA 63.495 63.495 61.141 2.354 RESID 15 (I): CB 37.795 37.795 36.768 1.027 RESID 15 (I): H 7.146 7.146 7.199 -0.053 RESID 16 (A): N 122.248 122.248 120.237 2.011 RESID 16 (A): HA 4.031 4.031 4.205 -0.174 RESID 16 (A): C 177.072 177.072 176.287 0.785 RESID 16 (A): CA 51.750 51.750 52.352 -0.602 RESID 16 (A): CB 18.370 18.370 18.157 0.213 RESID 16 (A): H 6.627 6.627 7.455 -0.828 RESID 17 (Q): N 115.254 115.254 117.076 -1.822 RESID 17 (Q): HA 4.219 4.219 4.431 -0.212 RESID 17 (Q): CA 55.898 55.898 54.133 1.765 RESID 17 (Q): CB 33.964 33.964 29.805 4.159 RESID 17 (Q): H 7.136 7.136 7.390 -0.254 RESID 18 (D): N 122.840 122.840 123.266 -0.426 RESID 18 (D): HA 4.532 4.532 4.590 -0.058 RESID 18 (D): C 175.348 175.348 175.527 -0.179 RESID 18 (D): CA 53.510 53.510 54.085 -0.575 RESID 18 (D): CB 39.050 39.050 39.311 -0.261 RESID 18 (D): H 8.644 8.644 8.612 0.032 RESID 19 (K): N 118.503 118.503 118.414 0.089 RESID 19 (K): HA 4.383 4.383 4.548 -0.165 RESID 19 (K): C 173.289 173.289 174.624 -1.335 RESID 19 (K): CA 54.721 54.721 54.130 0.591 RESID 19 (K): CB 34.216 34.216 34.795 -0.579 RESID 19 (K): H 7.939 7.939 7.823 0.116 RESID 20 (L): N 120.813 120.813 124.095 -3.282 RESID 20 (L): HA 4.709 4.709 4.932 -0.223 RESID 20 (L): C 174.429 174.429 175.452 -1.023 RESID 20 (L): CA 55.787 55.787 54.285 1.502 RESID 20 (L): CB 41.561 41.561 41.767 -0.206 RESID 20 (L): H 8.625 8.625 8.803 -0.178 RESID 21 (V): N 128.813 128.813 127.599 1.214 RESID 21 (V): HA 4.265 4.265 4.362 -0.097 RESID 21 (V): C 174.618 174.618 174.662 -0.044 RESID 21 (V): CA 61.583 61.583 60.861 0.722 RESID 21 (V): CB 34.577 34.577 32.662 1.915 RESID 21 (V): H 9.251 9.251 8.985 0.266 RESID 22 (V): N 130.243 130.243 127.923 2.320 RESID 22 (V): HA 4.263 4.263 4.518 -0.255 RESID 22 (V): C 174.802 174.802 174.844 -0.042 RESID 22 (V): CA 61.642 61.642 60.903 0.739 RESID 22 (V): CB 32.824 32.824 31.739 1.085 RESID 22 (V): H 8.969 8.969 9.176 -0.207 RESID 23 (V): N 125.526 125.526 127.653 -2.127 RESID 23 (V): HA 4.652 4.652 5.024 -0.372 RESID 23 (V): C 174.086 174.086 174.848 -0.762 RESID 23 (V): CA 61.783 61.783 60.404 1.379 RESID 23 (V): CB 34.424 34.424 33.994 0.430 RESID 23 (V): H 9.555 9.555 9.150 0.405 RESID 24 (A): N 130.468 130.468 130.378 0.090 RESID 24 (A): HA 5.003 5.003 4.951 0.052 RESID 24 (A): C 175.093 175.093 175.923 -0.830 RESID 24 (A): CA 51.109 51.109 50.741 0.368 RESID 24 (A): CB 19.543 19.543 20.017 -0.474 RESID 24 (A): H 9.004 9.004 9.536 -0.532 RESID 25 (F): N 124.289 124.289 126.717 -2.428 RESID 25 (F): HA 5.019 5.019 5.566 -0.547 RESID 25 (F): C 174.794 174.794 174.773 0.021 RESID 25 (F): CA 57.620 57.620 55.628 1.992 RESID 25 (F): CB 39.765 39.765 40.340 -0.575 RESID 25 (F): H 9.455 9.455 9.482 -0.027 RESID 26 (Y): N 120.967 120.967 121.177 -0.210 RESID 26 (Y): HA 5.351 5.351 4.934 0.417 RESID 26 (Y): C 171.352 171.352 172.561 -1.209 RESID 26 (Y): CA 54.831 54.831 55.090 -0.259 RESID 26 (Y): CB 42.934 42.934 40.511 2.423 RESID 26 (Y): H 8.908 8.908 8.583 0.325 RESID 27 (A): N 119.133 119.133 119.854 -0.721 RESID 27 (A): HA 4.559 4.559 4.636 -0.077 RESID 27 (A): C 179.092 179.092 177.300 1.792 RESID 27 (A): CA 50.154 50.154 49.612 0.542 RESID 27 (A): CB 21.950 21.950 20.872 1.078 RESID 27 (A): H 6.962 6.962 7.967 -1.005 RESID 28 (T): N 116.784 116.784 117.364 -0.580 RESID 28 (T): HA 3.867 3.867 4.139 -0.272 RESID 28 (T): C 174.957 174.957 175.190 -0.233 RESID 28 (T): CA 64.820 64.820 64.696 0.124 RESID 28 (T): CB 69.197 69.197 68.921 0.276 RESID 28 (T): H 10.053 10.053 8.679 1.374 RESID 29 (W): N 114.763 114.763 119.410 -4.647 RESID 29 (W): HA 4.522 4.522 4.723 -0.201 RESID 29 (W): C 175.478 175.478 175.663 -0.185 RESID 29 (W): CA 53.505 53.505 56.232 -2.727 RESID 29 (W): CB 29.344 29.344 28.939 0.405 RESID 29 (W): H 6.495 6.495 7.385 -0.890 RESID 30 (C): N 122.729 122.729 119.065 3.664 RESID 30 (C): HA 4.491 4.491 4.808 -0.317 RESID 30 (C): CA 58.502 58.502 57.089 1.413 RESID 30 (C): CB 27.648 27.648 29.990 -2.342 RESID 30 (C): H 6.484 6.484 6.951 -0.467 RESID 33 (C): HA 3.960 3.960 3.999 -0.039 RESID 33 (C): C 176.605 176.605 175.731 0.874 RESID 33 (C): CA 63.563 63.563 61.622 1.941 RESID 33 (C): CB 28.227 28.227 27.414 0.813 RESID 34 (K): N 120.638 120.638 119.862 0.776 RESID 34 (K): HA 3.922 3.922 3.913 0.009 RESID 34 (K): C 178.623 178.623 177.395 1.228 RESID 34 (K): CA 59.122 59.122 58.226 0.896 RESID 34 (K): CB 32.187 32.187 31.407 0.780 RESID 34 (K): H 7.828 7.828 7.335 0.492 RESID 35 (M): N 115.754 115.754 118.961 -3.207 RESID 35 (M): HA 4.230 4.230 4.351 -0.121 RESID 35 (M): C 177.927 177.927 177.257 0.670 RESID 35 (M): CA 56.931 56.931 56.478 0.453 RESID 35 (M): CB 32.038 32.038 33.334 -1.296 RESID 35 (M): H 7.612 7.612 7.598 0.014 RESID 36 (I): N 114.905 114.905 119.719 -4.814 RESID 36 (I): HA 4.252 4.252 3.860 0.392 RESID 36 (I): C 176.681 176.681 177.181 -0.500 RESID 36 (I): CA 60.143 60.143 61.938 -1.795 RESID 36 (I): CB 38.885 38.885 37.268 1.617 RESID 36 (I): H 7.399 7.399 7.435 -0.036 RESID 37 (A): N 125.154 125.154 123.406 1.748 RESID 37 (A): HA 4.079 4.079 3.959 0.120 RESID 37 (A): CA 57.071 57.071 57.189 -0.118 RESID 37 (A): CB 15.458 15.458 16.032 -0.574 RESID 37 (A): H 7.587 7.587 7.618 -0.031 RESID 38 (P): HA 4.239 4.239 4.303 -0.064 RESID 38 (P): C 179.456 179.456 178.312 1.144 RESID 38 (P): CA 65.187 65.187 65.298 -0.111 RESID 38 (P): CB 30.763 30.763 31.476 -0.713 RESID 39 (M): N 117.231 117.231 118.366 -1.135 RESID 39 (M): HA 3.854 3.854 4.197 -0.343 RESID 39 (M): C 177.388 177.388 178.275 -0.887 RESID 39 (M): CA 57.916 57.916 58.234 -0.318 RESID 39 (M): CB 32.238 32.238 32.025 0.213 RESID 39 (M): H 7.051 7.051 7.603 -0.552 RESID 40 (I): N 117.419 117.419 118.880 -1.461 RESID 40 (I): HA 3.675 3.675 3.991 -0.316 RESID 40 (I): C 177.699 177.699 177.338 0.361 RESID 40 (I): CA 63.669 63.669 64.397 -0.728 RESID 40 (I): CB 35.771 35.771 38.154 -2.383 RESID 40 (I): H 7.825 7.825 7.745 0.080 RESID 41 (E): N 119.014 119.014 119.823 -0.809 RESID 41 (E): HA 3.586 3.586 3.675 -0.089 RESID 41 (E): C 180.065 180.065 178.439 1.626 RESID 41 (E): CA 59.407 59.407 58.962 0.445 RESID 41 (E): CB 28.474 28.474 29.247 -0.773 RESID 41 (E): H 7.475 7.475 7.611 -0.136 RESID 42 (K): N 120.988 120.988 118.665 2.323 RESID 42 (K): HA 3.917 3.917 4.044 -0.127 RESID 42 (K): C 179.895 179.895 178.804 1.091 RESID 42 (K): CA 59.034 59.034 58.433 0.601 RESID 42 (K): CB 30.845 30.845 32.433 -1.588 RESID 42 (K): H 7.402 7.402 7.891 -0.489 RESID 43 (F): N 118.946 118.946 119.344 -0.398 RESID 43 (F): HA 3.164 3.164 3.925 -0.761 RESID 43 (F): C 177.806 177.806 176.200 1.606 RESID 43 (F): CA 60.022 60.022 60.001 0.021 RESID 43 (F): CB 37.420 37.420 38.039 -0.619 RESID 43 (F): H 8.270 8.270 7.554 0.716 RESID 44 (S): N 116.035 116.035 113.579 2.456 RESID 44 (S): HA 2.873 2.873 4.279 -1.406 RESID 44 (S): C 175.522 175.522 175.322 0.200 RESID 44 (S): CA 60.173 60.173 59.511 0.662 RESID 44 (S): CB 61.911 61.911 62.479 -0.568 RESID 44 (S): H 7.763 7.763 6.878 0.885 RESID 45 (E): N 120.563 120.563 122.036 -1.473 RESID 45 (E): HA 4.059 4.059 3.924 0.135 RESID 45 (E): C 177.798 177.798 177.763 0.035 RESID 45 (E): CA 57.303 57.303 58.561 -1.258 RESID 45 (E): CB 29.637 29.637 29.659 -0.022 RESID 45 (E): H 6.888 6.888 7.339 -0.451 RESID 46 (Q): N 118.400 118.400 116.687 1.713 RESID 46 (Q): HA 3.927 3.927 4.171 -0.244 RESID 46 (Q): C 175.422 175.422 176.730 -1.308 RESID 46 (Q): CA 57.033 57.033 57.581 -0.548 RESID 46 (Q): CB 29.690 29.690 30.738 -1.048 RESID 46 (Q): H 7.451 7.451 7.370 0.081 RESID 47 (Y): N 115.979 115.979 113.521 2.458 RESID 47 (Y): HA 4.983 4.983 5.107 -0.124 RESID 47 (Y): CA 56.084 56.084 54.327 1.757 RESID 47 (Y): CB 38.074 38.074 38.382 -0.308 RESID 47 (Y): H 7.433 7.433 7.636 -0.203 RESID 48 (P): HA 4.711 4.711 4.646 0.065 RESID 48 (P): C 177.453 177.453 177.123 0.330 RESID 48 (P): CA 64.294 64.294 64.023 0.271 RESID 48 (P): CB 31.870 31.870 32.067 -0.197 RESID 49 (Q): N 119.035 119.035 116.665 2.370 RESID 49 (Q): HA 4.360 4.360 4.271 0.089 RESID 49 (Q): C 174.990 174.990 175.711 -0.721 RESID 49 (Q): CA 56.460 56.460 56.721 -0.261 RESID 49 (Q): CB 27.779 27.779 27.685 0.094 RESID 49 (Q): H 9.617 9.617 8.445 1.172 RESID 50 (A): N 127.008 127.008 121.453 5.555 RESID 50 (A): HA 5.047 5.047 4.528 0.519 RESID 50 (A): C 175.173 175.173 176.414 -1.241 RESID 50 (A): CA 50.049 50.049 50.701 -0.652 RESID 50 (A): CB 22.166 22.166 21.337 0.830 RESID 50 (A): H 8.170 8.170 7.470 0.700 RESID 51 (D): N 120.039 120.039 120.334 -0.295 RESID 51 (D): HA 5.105 5.105 4.322 0.783 RESID 51 (D): C 174.707 174.707 174.830 -0.123 RESID 51 (D): CA 53.004 53.004 53.905 -0.901 RESID 51 (D): CB 44.273 44.273 42.896 1.377 RESID 51 (D): H 8.411 8.411 8.594 -0.183 RESID 52 (F): N 120.670 120.670 119.961 0.709 RESID 52 (F): HA 5.179 5.179 5.588 -0.409 RESID 52 (F): C 174.633 174.633 174.025 0.608 RESID 52 (F): CA 56.712 56.712 55.169 1.543 RESID 52 (F): CB 41.874 41.874 39.910 1.964 RESID 52 (F): H 8.943 8.943 7.212 1.731 RESID 53 (Y): N 120.949 120.949 122.108 -1.159 RESID 53 (Y): HA 5.477 5.477 5.561 -0.084 RESID 53 (Y): C 174.507 174.507 174.382 0.125 RESID 53 (Y): CA 55.713 55.713 56.636 -0.923 RESID 53 (Y): CB 45.842 45.842 42.886 2.956 RESID 53 (Y): H 9.336 9.336 8.965 0.371 RESID 54 (K): N 115.771 115.771 119.382 -3.611 RESID 54 (K): HA 5.499 5.499 5.487 0.012 RESID 54 (K): C 173.200 173.200 173.786 -0.586 RESID 54 (K): CA 53.495 53.495 55.243 -1.748 RESID 54 (K): CB 35.956 35.956 37.393 -1.437 RESID 54 (K): H 8.451 8.451 9.113 -0.662 RESID 55 (L): N 123.037 123.037 121.357 1.680 RESID 55 (L): HA 4.471 4.471 4.939 -0.468 RESID 55 (L): C 172.053 172.053 173.249 -1.196 RESID 55 (L): CA 55.386 55.386 53.725 1.661 RESID 55 (L): CB 45.813 45.813 46.080 -0.266 RESID 55 (L): H 8.783 8.783 8.845 -0.062 RESID 56 (D): N 126.250 126.250 122.077 4.173 RESID 56 (D): HA 4.157 4.157 5.128 -0.971 RESID 56 (D): C 178.219 178.219 177.406 0.813 RESID 56 (D): CA 52.242 52.242 52.190 0.052 RESID 56 (D): CB 40.748 40.748 42.190 -1.442 RESID 56 (D): H 8.580 8.580 8.453 0.127 RESID 57 (V): N 123.015 123.015 117.575 5.440 RESID 57 (V): HA 3.416 3.416 4.090 -0.674 RESID 57 (V): C 175.672 175.672 175.559 0.113 RESID 57 (V): CA 64.696 64.696 63.860 0.836 RESID 57 (V): CB 31.003 31.003 31.475 -0.472 RESID 57 (V): H 8.767 8.767 8.530 0.237 RESID 58 (D): N 118.536 118.536 119.219 -0.683 RESID 58 (D): HA 4.695 4.695 4.602 0.093 RESID 58 (D): C 177.541 177.541 178.539 -0.998 RESID 58 (D): CA 56.159 56.159 57.193 -1.034 RESID 58 (D): CB 40.470 40.470 41.307 -0.837 RESID 58 (D): H 8.653 8.653 8.180 0.473 RESID 59 (E): N 119.610 119.610 118.103 1.507 RESID 59 (E): HA 4.353 4.353 4.329 0.024 RESID 59 (E): C 177.106 177.106 177.754 -0.648 RESID 59 (E): CA 57.369 57.369 57.947 -0.578 RESID 59 (E): CB 31.700 31.700 30.807 0.893 RESID 59 (E): H 7.596 7.596 8.246 -0.650 RESID 60 (L): N 121.513 121.513 120.559 0.954 RESID 60 (L): HA 4.912 4.912 4.721 0.191 RESID 60 (L): C 177.050 177.050 176.824 0.226 RESID 60 (L): CA 52.364 52.364 52.838 -0.474 RESID 60 (L): CB 41.622 41.622 39.103 2.519 RESID 60 (L): H 7.689 7.689 8.015 -0.326 RESID 61 (G): N 111.170 111.170 109.916 1.254 RESID 61 (G): C 176.313 176.313 175.450 0.863 RESID 61 (G): CA 48.223 48.223 47.079 1.144 RESID 61 (G): H 8.218 8.218 8.179 0.039 RESID 62 (D): N 119.711 119.711 120.541 -0.830 RESID 62 (D): HA 4.318 4.318 4.375 -0.057 RESID 62 (D): C 178.935 178.935 178.032 0.903 RESID 62 (D): CA 56.679 56.679 56.406 0.274 RESID 62 (D): CB 39.263 39.263 40.365 -1.102 RESID 62 (D): H 9.141 9.141 8.646 0.495 RESID 63 (V): N 120.511 120.511 119.381 1.130 RESID 63 (V): HA 3.323 3.323 3.628 -0.305 RESID 63 (V): C 179.266 179.266 177.497 1.769 RESID 63 (V): CA 65.394 65.394 65.853 -0.459 RESID 63 (V): CB 31.292 31.292 31.871 -0.579 RESID 63 (V): H 7.275 7.275 7.653 -0.378 RESID 64 (A): N 122.711 122.711 121.221 1.490 RESID 64 (A): HA 3.790 3.790 3.923 -0.133 RESID 64 (A): C 178.540 178.540 179.757 -1.217 RESID 64 (A): CA 55.885 55.885 55.335 0.550 RESID 64 (A): CB 17.817 17.817 18.359 -0.542 RESID 64 (A): H 7.264 7.264 7.757 -0.493 RESID 65 (Q): N 117.988 117.988 115.686 2.302 RESID 65 (Q): HA 4.057 4.057 3.994 0.063 RESID 65 (Q): C 180.544 180.544 178.215 2.329 RESID 65 (Q): CA 59.009 59.009 57.882 1.127 RESID 65 (Q): CB 28.301 28.301 28.796 -0.495 RESID 65 (Q): H 8.344 8.344 8.229 0.115 RESID 66 (K): N 120.050 120.050 118.116 1.934 RESID 66 (K): HA 4.054 4.054 4.029 0.025 RESID 66 (K): C 176.954 176.954 177.131 -0.177 RESID 66 (K): CA 58.817 58.817 58.269 0.548 RESID 66 (K): CB 32.179 32.179 31.681 0.498 RESID 66 (K): H 7.971 7.971 7.400 0.571 RESID 67 (N): N 114.553 114.553 114.437 0.116 RESID 67 (N): HA 4.776 4.776 4.500 0.276 RESID 67 (N): C 171.614 171.614 174.696 -3.082 RESID 67 (N): CA 54.080 54.080 52.940 1.140 RESID 67 (N): CB 40.109 40.109 39.292 0.817 RESID 67 (N): H 7.064 7.064 7.383 -0.319 RESID 68 (E): N 114.491 114.491 115.958 -1.467 RESID 68 (E): HA 3.741 3.741 3.902 -0.161 RESID 68 (E): C 175.660 175.660 174.383 1.277 RESID 68 (E): CA 57.006 57.006 57.356 -0.350 RESID 68 (E): CB 26.972 26.972 29.009 -2.037 RESID 68 (E): H 7.755 7.755 7.728 0.027 RESID 69 (V): N 120.375 120.375 119.312 1.063 RESID 69 (V): HA 3.904 3.904 4.246 -0.342 RESID 69 (V): C 175.415 175.415 174.628 0.787 RESID 69 (V): CA 62.870 62.870 62.162 0.708 RESID 69 (V): CB 30.914 30.914 32.404 -1.490 RESID 69 (V): H 7.787 7.787 7.941 -0.154 RESID 70 (S): N 121.558 121.558 124.434 -2.876 RESID 70 (S): HA 4.488 4.488 4.606 -0.118 RESID 70 (S): C 172.616 172.616 174.932 -2.316 RESID 70 (S): CA 57.728 57.728 58.627 -0.899 RESID 70 (S): CB 64.713 64.713 63.930 0.783 RESID 70 (S): H 8.565 8.565 8.691 -0.126 RESID 71 (A): N 125.848 125.848 125.016 0.832 RESID 71 (A): HA 4.579 4.579 4.638 -0.059 RESID 71 (A): C 175.531 175.531 175.801 -0.270 RESID 71 (A): CA 51.492 51.492 51.557 -0.065 RESID 71 (A): CB 21.362 21.362 20.164 1.198 RESID 71 (A): H 7.861 7.861 8.124 -0.263 RESID 72 (M): N 118.991 118.991 118.012 0.979 RESID 72 (M): HA 4.879 4.879 5.246 -0.367 RESID 72 (M): CA 51.907 51.907 51.560 0.346 RESID 72 (M): CB 35.595 35.595 34.360 1.235 RESID 72 (M): H 8.553 8.553 8.180 0.373 RESID 73 (P): HA 5.006 5.006 5.149 -0.143 RESID 73 (P): C 176.015 176.015 175.669 0.346 RESID 73 (P): CA 63.029 63.029 62.422 0.607 RESID 73 (P): CB 34.365 34.365 34.022 0.343 RESID 74 (T): N 114.577 114.577 117.216 -2.639 RESID 74 (T): HA 5.013 5.013 5.067 -0.054 RESID 74 (T): C 171.538 171.538 173.337 -1.799 RESID 74 (T): CA 63.556 63.556 62.022 1.534 RESID 74 (T): CB 73.238 73.238 72.196 1.042 RESID 74 (T): H 7.772 7.772 9.113 -1.341 RESID 75 (L): N 131.086 131.086 127.215 3.871 RESID 75 (L): HA 5.486 5.486 5.434 0.052 RESID 75 (L): C 174.827 174.827 175.387 -0.560 RESID 75 (L): CA 53.322 53.322 54.128 -0.806 RESID 75 (L): CB 44.149 44.149 43.833 0.316 RESID 75 (L): H 9.517 9.517 9.350 0.168 RESID 76 (L): N 123.573 123.573 125.011 -1.438 RESID 76 (L): HA 4.903 4.903 4.780 0.123 RESID 76 (L): C 174.229 174.229 175.024 -0.795 RESID 76 (L): CA 53.487 53.487 53.856 -0.369 RESID 76 (L): CB 46.070 46.070 45.178 0.892 RESID 76 (L): H 9.214 9.214 9.162 0.052 RESID 77 (L): N 123.032 123.032 125.631 -2.599 RESID 77 (L): HA 5.248 5.248 5.600 -0.352 RESID 77 (L): C 174.961 174.961 175.830 -0.869 RESID 77 (L): CA 54.729 54.729 53.423 1.306 RESID 77 (L): CB 42.691 42.691 42.956 -0.265 RESID 77 (L): H 8.189 8.189 9.081 -0.892 RESID 78 (F): N 121.929 121.929 122.494 -0.565 RESID 78 (F): HA 5.397 5.397 4.842 0.555 RESID 78 (F): C 174.427 174.427 174.263 0.164 RESID 78 (F): CA 56.381 56.381 57.018 -0.637 RESID 78 (F): CB 44.318 44.318 44.212 0.106 RESID 78 (F): H 9.748 9.748 9.082 0.666 RESID 79 (K): N 117.221 117.221 120.980 -3.759 RESID 79 (K): HA 4.813 4.813 5.235 -0.422 RESID 79 (K): C 177.709 177.709 176.338 1.371 RESID 79 (K): CA 57.422 57.422 54.243 3.179 RESID 79 (K): CB 36.270 36.270 34.747 1.523 RESID 79 (K): H 8.741 8.741 9.342 -0.601 RESID 80 (N): N 125.563 125.563 125.247 0.316 RESID 80 (N): HA 4.305 4.305 4.454 -0.149 RESID 80 (N): C 175.395 175.395 175.463 -0.068 RESID 80 (N): CA 54.469 54.469 53.813 0.656 RESID 80 (N): CB 37.671 37.671 36.113 1.558 RESID 80 (N): H 8.890 8.890 8.954 -0.064 RESID 81 (G): N 102.976 102.976 104.695 -1.719 RESID 81 (G): C 173.223 173.223 173.870 -0.647 RESID 81 (G): CA 45.645 45.645 45.591 0.054 RESID 81 (G): H 8.640 8.640 8.760 -0.120 RESID 82 (K): N 119.280 119.280 120.496 -1.216 RESID 82 (K): HA 4.723 4.723 4.750 -0.027 RESID 82 (K): C 174.897 174.897 175.647 -0.750 RESID 82 (K): CA 54.355 54.355 54.126 0.229 RESID 82 (K): CB 35.327 35.327 34.323 1.004 RESID 82 (K): H 7.583 7.583 7.783 -0.200 RESID 83 (E): N 125.460 125.460 119.589 5.871 RESID 83 (E): HA 3.859 3.859 3.809 0.050 RESID 83 (E): C 177.249 177.249 177.161 0.088 RESID 83 (E): CA 56.959 56.959 57.633 -0.674 RESID 83 (E): CB 30.512 30.512 30.192 0.320 RESID 83 (E): H 8.818 8.818 8.627 0.191 RESID 84 (V): N 121.989 121.989 114.188 7.801 RESID 84 (V): HA 4.422 4.422 4.386 0.036 RESID 84 (V): C 175.625 175.625 174.904 0.721 RESID 84 (V): CA 61.083 61.083 61.944 -0.861 RESID 84 (V): CB 33.091 33.091 34.440 -1.349 RESID 84 (V): H 9.281 9.281 8.020 1.261 RESID 85 (A): N 121.284 121.284 122.355 -1.071 RESID 85 (A): HA 4.399 4.399 4.605 -0.206 RESID 85 (A): C 173.805 173.805 174.557 -0.752 RESID 85 (A): CA 52.656 52.656 52.055 0.601 RESID 85 (A): CB 21.987 21.987 21.294 0.693 RESID 85 (A): H 7.564 7.564 7.467 0.097 RESID 86 (K): N 119.558 119.558 120.047 -0.489 RESID 86 (K): HA 4.946 4.946 5.363 -0.417 RESID 86 (K): C 174.999 174.999 174.594 0.405 RESID 86 (K): CA 55.339 55.339 55.087 0.252 RESID 86 (K): CB 35.605 35.605 35.596 0.009 RESID 86 (K): H 8.000 8.000 8.203 -0.203 RESID 87 (V): N 126.118 126.118 123.210 2.908 RESID 87 (V): HA 4.703 4.703 4.445 0.258 RESID 87 (V): C 174.516 174.516 175.290 -0.774 RESID 87 (V): CA 61.379 61.379 61.305 0.074 RESID 87 (V): CB 34.187 34.187 35.283 -1.096 RESID 87 (V): H 9.198 9.198 9.049 0.149 RESID 88 (V): N 128.549 128.549 122.532 6.017 RESID 88 (V): HA 4.454 4.454 4.552 -0.098 RESID 88 (V): C 176.142 176.142 175.258 0.884 RESID 88 (V): CA 61.982 61.982 60.169 1.813 RESID 88 (V): CB 32.641 32.641 29.732 2.909 RESID 88 (V): H 9.031 9.031 8.585 0.446 RESID 89 (G): N 114.516 114.516 108.242 6.274 RESID 89 (G): C 173.063 173.063 173.239 -0.176 RESID 89 (G): CA 43.506 43.506 45.016 -1.510 RESID 89 (G): H 8.379 8.379 7.460 0.919 RESID 90 (A): N 122.292 122.292 123.951 -1.659 RESID 90 (A): HA 4.195 4.195 4.146 0.049 RESID 90 (A): C 174.897 174.897 176.529 -1.632 RESID 90 (A): CA 50.439 50.439 52.770 -2.332 RESID 90 (A): CB 17.881 17.881 18.934 -1.053 RESID 90 (A): H 8.592 8.592 8.455 0.137 RESID 91 (N): N 120.220 120.220 124.040 -3.820 RESID 91 (N): HA 5.111 5.111 4.996 0.115 RESID 91 (N): CA 50.012 50.012 49.497 0.515 RESID 91 (N): CB 38.978 38.978 39.234 -0.256 RESID 91 (N): H 7.386 7.386 8.571 -1.185 RESID 92 (P): HA 4.028 4.028 4.080 -0.052 RESID 92 (P): CA 62.097 62.097 66.586 -4.489 RESID 93 (A): HA 4.095 4.095 4.290 -0.195 RESID 93 (A): C 180.205 180.205 179.605 0.600 RESID 93 (A): CA 55.166 55.166 54.457 0.709 RESID 93 (A): CB 17.981 17.981 18.175 -0.194 RESID 94 (A): N 120.499 120.499 122.202 -1.703 RESID 94 (A): HA 4.061 4.061 4.199 -0.138 RESID 94 (A): C 180.917 180.917 180.050 0.867 RESID 94 (A): CA 54.260 54.260 54.806 -0.546 RESID 94 (A): CB 18.798 18.798 18.316 0.482 RESID 94 (A): H 7.223 7.223 8.306 -1.083 RESID 95 (I): N 119.397 119.397 118.251 1.146 RESID 95 (I): HA 3.352 3.352 3.771 -0.419 RESID 95 (I): C 176.217 176.217 177.847 -1.630 RESID 95 (I): CA 65.953 65.953 63.459 2.494 RESID 95 (I): CB 38.380 38.380 37.008 1.373 RESID 95 (I): H 7.772 7.772 8.763 -0.991 RESID 96 (K): N 118.919 118.919 119.710 -0.791 RESID 96 (K): HA 3.017 3.017 4.493 -1.476 RESID 96 (K): C 177.824 177.824 179.821 -1.997 RESID 96 (K): CA 60.626 60.626 59.258 1.368 RESID 96 (K): CB 32.165 32.165 32.228 -0.063 RESID 96 (K): H 8.112 8.112 7.551 0.561 RESID 97 (Q): N 115.480 115.480 118.727 -3.247 RESID 97 (Q): HA 3.852 3.852 4.220 -0.368 RESID 97 (Q): C 178.014 178.014 177.489 0.525 RESID 97 (Q): CA 58.583 58.583 57.593 0.990 RESID 97 (Q): CB 28.344 28.344 28.336 0.008 RESID 97 (Q): H 7.686 7.686 8.065 -0.379 RESID 98 (A): N 120.911 120.911 123.941 -3.030 RESID 98 (A): HA 3.930 3.930 4.034 -0.104 RESID 98 (A): C 179.544 179.544 179.616 -0.072 RESID 98 (A): CA 54.749 54.749 55.220 -0.471 RESID 98 (A): CB 17.915 17.915 18.080 -0.165 RESID 98 (A): H 7.446 7.446 7.661 -0.215 RESID 99 (I): N 117.780 117.780 117.287 0.493 RESID 99 (I): HA 3.047 3.047 3.552 -0.505 RESID 99 (I): C 177.087 177.087 177.878 -0.791 RESID 99 (I): CA 65.459 65.459 62.656 2.803 RESID 99 (I): CB 38.132 38.132 36.038 2.094 RESID 99 (I): H 7.735 7.735 8.144 -0.409 RESID 100 (A): N 119.516 119.516 120.818 -1.302 RESID 100 (A): C 180.431 180.431 178.518 1.913 RESID 100 (A): CA 55.245 55.245 54.201 1.044 RESID 100 (A): CB 18.293 18.293 18.086 0.207 RESID 100 (A): H 8.214 8.214 7.663 0.551 RESID 101 (A): N 115.674 115.674 120.080 -4.406 RESID 101 (A): HA 4.070 4.070 4.046 0.024 RESID 101 (A): C 178.213 178.213 178.923 -0.710 RESID 101 (A): CA 53.884 53.884 53.627 0.257 RESID 101 (A): CB 19.043 19.043 19.432 -0.389 RESID 101 (A): H 7.619 7.619 7.714 -0.095 RESID 102 (N): N 115.986 115.986 114.570 1.416 RESID 102 (N): HA 4.784 4.784 4.692 0.092 RESID 102 (N): C 172.740 172.740 175.352 -2.612 RESID 102 (N): CA 54.300 54.300 53.792 0.508 RESID 102 (N): CB 42.889 42.889 39.879 3.010 RESID 102 (N): H 7.116 7.116 7.982 -0.866 N HA C CA CB H RESID 3 (T): 0.906 -0.188 0.155 -0.040 0.108 -0.854 RESID 4 (Q): 4.563 -0.282 1.192 -0.616 -0.845 0.593 RESID 5 (F): 1.016 -0.193 0.084 2.990 -0.769 0.018 RESID 6 (K): 1.625 0.060 1.533 -0.022 -0.838 0.248 RESID 7 (T): -1.419 0.021 -0.593 -1.164 0.059 0.261 RESID 8 (A): -0.391 -0.348 0.968 0.486 -0.322 0.211 RESID 9 (S): -2.080 0.154 0.381 -0.483 -0.548 0.002 RESID 10 (E): -0.172 0.070 0.626 -0.320 1.689 0.049 RESID 11 (F): 1.227 -0.001 -2.057 0.247 -1.149 -0.499 RESID 12 (D): -0.305 -0.362 0.225 -0.101 -0.485 -0.697 RESID 13 (S): -3.654 -0.045 0.789 -0.710 0.226 -0.680 RESID 14 (A): 2.714 -0.001 1.597 1.048 0.340 0.405 RESID 15 (I): -11.363 -0.122 -1.326 2.354 1.027 -0.053 RESID 16 (A): 2.011 -0.174 0.785 -0.602 0.213 -0.828 RESID 17 (Q): -1.822 -0.212 ----- 1.765 4.159 -0.254 RESID 18 (D): -0.426 -0.058 -0.179 -0.575 -0.261 0.032 RESID 19 (K): 0.089 -0.165 -1.335 0.591 -0.579 0.116 RESID 20 (L): -3.282 -0.223 -1.023 1.502 -0.206 -0.178 RESID 21 (V): 1.214 -0.097 -0.044 0.722 1.915 0.266 RESID 22 (V): 2.320 -0.255 -0.042 0.739 1.085 -0.207 RESID 23 (V): -2.127 -0.372 -0.762 1.379 0.430 0.405 RESID 24 (A): 0.090 0.052 -0.830 0.368 -0.474 -0.532 RESID 25 (F): -2.428 -0.547 0.021 1.992 -0.575 -0.027 RESID 26 (Y): -0.210 0.417 -1.209 -0.259 2.423 0.325 RESID 27 (A): -0.721 -0.077 1.792 0.542 1.078 -1.005 RESID 28 (T): -0.580 -0.272 -0.233 0.124 0.276 1.374 RESID 29 (W): -4.647 -0.201 -0.185 -2.727 0.405 -0.890 RESID 30 (C): 3.664 -0.317 ----- 1.413 -2.342 -0.467 RESID 33 (C): ----- -0.039 0.874 1.941 0.813 ----- RESID 34 (K): 0.776 0.009 1.228 0.896 0.780 0.492 RESID 35 (M): -3.207 -0.121 0.670 0.453 -1.296 0.014 RESID 36 (I): -4.814 0.392 -0.500 -1.795 1.617 -0.036 RESID 37 (A): 1.748 0.120 ----- -0.118 -0.574 -0.031 RESID 38 (P): ----- -0.064 1.144 -0.111 -0.713 ----- RESID 39 (M): -1.135 -0.343 -0.887 -0.318 0.213 -0.552 RESID 40 (I): -1.461 -0.316 0.361 -0.728 -2.383 0.080 RESID 41 (E): -0.809 -0.089 1.626 0.445 -0.773 -0.136 RESID 42 (K): 2.323 -0.127 1.091 0.601 -1.588 -0.489 RESID 43 (F): -0.398 -0.761 1.606 0.021 -0.619 0.716 RESID 44 (S): 2.456 -1.406 0.200 0.662 -0.568 0.885 RESID 45 (E): -1.473 0.135 0.035 -1.258 -0.022 -0.451 RESID 46 (Q): 1.713 -0.244 -1.308 -0.548 -1.048 0.081 RESID 47 (Y): 2.458 -0.124 ----- 1.757 -0.308 -0.203 RESID 48 (P): ----- 0.065 0.330 0.271 -0.197 ----- RESID 49 (Q): 2.370 0.089 -0.721 -0.261 0.094 1.172 RESID 50 (A): 5.555 0.519 -1.241 -0.652 0.830 0.700 RESID 51 (D): -0.295 0.783 -0.123 -0.901 1.377 -0.183 RESID 52 (F): 0.709 -0.409 0.608 1.543 1.964 1.731 RESID 53 (Y): -1.159 -0.084 0.125 -0.923 2.956 0.371 RESID 54 (K): -3.611 0.012 -0.586 -1.748 -1.437 -0.662 RESID 55 (L): 1.680 -0.468 -1.196 1.661 -0.266 -0.062 RESID 56 (D): 4.173 -0.971 0.813 0.052 -1.442 0.127 RESID 57 (V): 5.440 -0.674 0.113 0.836 -0.472 0.237 RESID 58 (D): -0.683 0.093 -0.998 -1.034 -0.837 0.473 RESID 59 (E): 1.507 0.024 -0.648 -0.578 0.893 -0.650 RESID 60 (L): 0.954 0.191 0.226 -0.474 2.519 -0.326 RESID 61 (G): 1.254 ----- 0.863 1.144 ----- 0.039 RESID 62 (D): -0.830 -0.057 0.903 0.274 -1.102 0.495 RESID 63 (V): 1.130 -0.305 1.769 -0.459 -0.579 -0.378 RESID 64 (A): 1.490 -0.133 -1.217 0.550 -0.542 -0.493 RESID 65 (Q): 2.302 0.063 2.329 1.127 -0.495 0.115 RESID 66 (K): 1.934 0.025 -0.177 0.548 0.498 0.571 RESID 67 (N): 0.116 0.276 -3.082 1.140 0.817 -0.319 RESID 68 (E): -1.467 -0.161 1.277 -0.350 -2.037 0.027 RESID 69 (V): 1.063 -0.342 0.787 0.708 -1.490 -0.154 RESID 70 (S): -2.876 -0.118 -2.316 -0.899 0.783 -0.126 RESID 71 (A): 0.832 -0.059 -0.270 -0.065 1.198 -0.263 RESID 72 (M): 0.979 -0.367 ----- 0.346 1.235 0.373 RESID 73 (P): ----- -0.143 0.346 0.607 0.343 ----- RESID 74 (T): -2.639 -0.054 -1.799 1.534 1.042 -1.341 RESID 75 (L): 3.871 0.052 -0.560 -0.806 0.316 0.168 RESID 76 (L): -1.438 0.123 -0.795 -0.369 0.892 0.052 RESID 77 (L): -2.599 -0.352 -0.869 1.306 -0.265 -0.892 RESID 78 (F): -0.565 0.555 0.164 -0.637 0.106 0.666 RESID 79 (K): -3.759 -0.422 1.371 3.179 1.523 -0.601 RESID 80 (N): 0.316 -0.149 -0.068 0.656 1.558 -0.064 RESID 81 (G): -1.719 ----- -0.647 0.054 ----- -0.120 RESID 82 (K): -1.216 -0.027 -0.750 0.229 1.004 -0.200 RESID 83 (E): 5.871 0.050 0.088 -0.674 0.320 0.191 RESID 84 (V): 7.801 0.036 0.721 -0.861 -1.349 1.261 RESID 85 (A): -1.071 -0.206 -0.752 0.601 0.693 0.097 RESID 86 (K): -0.489 -0.417 0.405 0.252 0.009 -0.203 RESID 87 (V): 2.908 0.258 -0.774 0.074 -1.096 0.149 RESID 88 (V): 6.017 -0.098 0.884 1.813 2.909 0.446 RESID 89 (G): 6.274 ----- -0.176 -1.510 ----- 0.919 RESID 90 (A): -1.659 0.049 -1.632 -2.332 -1.053 0.137 RESID 91 (N): -3.820 0.115 ----- 0.515 -0.256 -1.185 RESID 92 (P): ----- -0.052 ----- -4.489 ----- ----- RESID 93 (A): ----- -0.195 0.600 0.709 -0.194 ----- RESID 94 (A): -1.703 -0.138 0.867 -0.546 0.482 -1.083 RESID 95 (I): 1.146 -0.419 -1.630 2.494 1.373 -0.991 RESID 96 (K): -0.791 -1.476 -1.997 1.368 -0.063 0.561 RESID 97 (Q): -3.247 -0.368 0.525 0.990 0.008 -0.379 RESID 98 (A): -3.030 -0.104 -0.072 -0.471 -0.165 -0.215 RESID 99 (I): 0.493 -0.505 -0.791 2.803 2.094 -0.409 RESID 100 (A): -1.302 ----- 1.913 1.044 0.207 0.551 RESID 101 (A): -4.406 0.024 -0.710 0.257 -0.389 -0.095 RESID 102 (N): 1.416 0.092 -2.612 0.508 3.010 -0.866 DATA CS_STAT_INFO N RMS: 2.877 ppm Count: 93 Average Difference: -0.129 +/- 2.890 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 101 Average Difference: 0.117 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.073 ppm Count: 92 Average Difference: 0.051 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 99 Average Difference: -0.226 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 95 Average Difference: -0.157 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 93 Average Difference: 0.031 +/- 0.566 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.020 125.020 120.122 4.898 RESID 2 (V): HA 4.078 4.078 4.218 -0.140 RESID 2 (V): C 175.261 175.261 175.343 -0.082 RESID 2 (V): CA 61.049 61.049 60.687 0.362 RESID 2 (V): CB 32.667 32.667 34.845 -2.178 RESID 2 (V): H 8.590 8.590 8.214 0.376 RESID 3 (T): N 125.759 125.759 123.168 2.591 RESID 3 (T): HA 4.138 4.138 4.487 -0.349 RESID 3 (T): C 173.129 173.129 173.613 -0.484 RESID 3 (T): CA 62.804 62.804 62.171 0.633 RESID 3 (T): CB 69.547 69.547 69.757 -0.210 RESID 3 (T): H 7.778 7.778 8.492 -0.714 RESID 4 (Q): N 127.746 127.746 124.659 3.087 RESID 4 (Q): HA 4.739 4.739 4.601 0.138 RESID 4 (Q): C 176.754 176.754 176.016 0.738 RESID 4 (Q): CA 54.435 54.435 56.193 -1.758 RESID 4 (Q): CB 29.530 29.530 29.273 0.257 RESID 4 (Q): H 8.975 8.975 8.673 0.302 RESID 5 (F): N 126.242 126.242 124.977 1.265 RESID 5 (F): HA 4.817 4.817 4.532 0.285 RESID 5 (F): C 176.102 176.102 175.487 0.615 RESID 5 (F): CA 58.528 58.528 57.132 1.396 RESID 5 (F): CB 40.520 40.520 40.134 0.386 RESID 5 (F): H 8.422 8.422 8.729 -0.307 RESID 6 (K): N 119.482 119.482 118.403 1.079 RESID 6 (K): HA 4.621 4.621 4.507 0.114 RESID 6 (K): C 176.994 176.994 175.756 1.238 RESID 6 (K): CA 56.015 56.015 56.685 -0.670 RESID 6 (K): CB 34.132 34.132 34.123 0.009 RESID 6 (K): H 9.822 9.822 8.680 1.142 RESID 7 (T): N 107.464 107.464 109.399 -1.935 RESID 7 (T): HA 4.597 4.597 4.669 -0.072 RESID 7 (T): C 173.921 173.921 173.947 -0.026 RESID 7 (T): CA 59.155 59.155 59.591 -0.436 RESID 7 (T): CB 72.660 72.660 71.856 0.804 RESID 7 (T): H 7.484 7.484 7.430 0.054 RESID 8 (A): N 123.987 123.987 121.913 2.074 RESID 8 (A): HA 3.709 3.709 3.978 -0.269 RESID 8 (A): C 179.409 179.409 178.942 0.467 RESID 8 (A): CA 55.002 55.002 55.201 -0.199 RESID 8 (A): CB 18.090 18.090 18.133 -0.043 RESID 8 (A): H 9.031 9.031 8.891 0.140 RESID 9 (S): N 112.387 112.387 114.185 -1.798 RESID 9 (S): HA 4.127 4.127 4.089 0.038 RESID 9 (S): C 177.070 177.070 176.880 0.190 RESID 9 (S): CA 61.109 61.109 61.263 -0.154 RESID 9 (S): CB 62.226 62.226 62.566 -0.340 RESID 9 (S): H 8.161 8.161 7.832 0.329 RESID 10 (E): N 121.941 121.941 121.882 0.059 RESID 10 (E): HA 3.851 3.851 3.839 0.012 RESID 10 (E): C 178.776 178.776 178.236 0.540 RESID 10 (E): CA 58.683 58.683 59.328 -0.645 RESID 10 (E): CB 31.004 31.004 28.967 2.037 RESID 10 (E): H 7.522 7.522 7.464 0.058 RESID 11 (F): N 120.541 120.541 119.716 0.825 RESID 11 (F): HA 2.846 2.846 2.844 0.002 RESID 11 (F): C 174.944 174.944 176.781 -1.837 RESID 11 (F): CA 60.707 60.707 60.794 -0.087 RESID 11 (F): CB 37.738 37.738 38.750 -1.012 RESID 11 (F): H 6.624 6.624 7.151 -0.527 RESID 12 (D): N 117.847 117.847 118.834 -0.987 RESID 12 (D): HA 3.831 3.831 4.188 -0.357 RESID 12 (D): C 178.767 178.767 178.938 -0.171 RESID 12 (D): CA 57.218 57.218 57.709 -0.491 RESID 12 (D): CB 40.299 40.299 40.103 0.195 RESID 12 (D): H 7.637 7.637 8.507 -0.870 RESID 13 (S): N 111.904 111.904 115.715 -3.811 RESID 13 (S): HA 4.034 4.034 4.180 -0.146 RESID 13 (S): C 176.341 176.341 176.376 -0.035 RESID 13 (S): CA 60.857 60.857 61.307 -0.450 RESID 13 (S): CB 63.144 63.144 62.913 0.232 RESID 13 (S): H 7.539 7.539 8.167 -0.628 RESID 14 (A): N 123.793 123.793 122.987 0.806 RESID 14 (A): HA 4.027 4.027 4.019 0.008 RESID 14 (A): C 180.358 180.358 179.404 0.954 RESID 14 (A): CA 54.840 54.840 54.373 0.467 RESID 14 (A): CB 18.826 18.826 18.465 0.361 RESID 14 (A): H 7.647 7.647 7.469 0.178 RESID 15 (I): N 106.782 106.782 118.984 -12.202 RESID 15 (I): HA 3.720 3.720 3.703 0.017 RESID 15 (I): C 176.012 176.012 177.843 -1.831 RESID 15 (I): CA 63.495 63.495 61.962 1.532 RESID 15 (I): CB 37.795 37.795 36.222 1.573 RESID 15 (I): H 7.146 7.146 7.903 -0.757 RESID 16 (A): N 122.248 122.248 119.321 2.927 RESID 16 (A): HA 4.031 4.031 4.281 -0.250 RESID 16 (A): C 177.072 177.072 177.370 -0.298 RESID 16 (A): CA 51.750 51.750 52.444 -0.694 RESID 16 (A): CB 18.370 18.370 18.248 0.121 RESID 16 (A): H 6.627 6.627 7.341 -0.714 RESID 17 (Q): N 115.254 115.254 118.777 -3.523 RESID 17 (Q): HA 4.219 4.219 4.370 -0.151 RESID 17 (Q): CA 55.898 55.898 55.133 0.764 RESID 17 (Q): CB 33.964 33.964 29.955 4.009 RESID 17 (Q): H 7.136 7.136 7.412 -0.276 RESID 18 (D): N 122.840 122.840 122.112 0.728 RESID 18 (D): HA 4.532 4.532 4.549 -0.017 RESID 18 (D): C 175.348 175.348 175.193 0.155 RESID 18 (D): CA 53.510 53.510 54.859 -1.349 RESID 18 (D): CB 39.050 39.050 39.991 -0.941 RESID 18 (D): H 8.644 8.644 8.651 -0.007 RESID 19 (K): N 118.503 118.503 114.512 3.991 RESID 19 (K): HA 4.383 4.383 4.497 -0.114 RESID 19 (K): C 173.289 173.289 174.671 -1.382 RESID 19 (K): CA 54.721 54.721 53.592 1.129 RESID 19 (K): CB 34.216 34.216 34.617 -0.401 RESID 19 (K): H 7.939 7.939 7.212 0.727 RESID 20 (L): N 120.813 120.813 123.171 -2.358 RESID 20 (L): HA 4.709 4.709 4.777 -0.068 RESID 20 (L): C 174.429 174.429 175.786 -1.357 RESID 20 (L): CA 55.787 55.787 54.748 1.039 RESID 20 (L): CB 41.561 41.561 41.663 -0.102 RESID 20 (L): H 8.625 8.625 8.862 -0.237 RESID 21 (V): N 128.813 128.813 127.651 1.162 RESID 21 (V): HA 4.265 4.265 4.473 -0.208 RESID 21 (V): C 174.618 174.618 175.624 -1.006 RESID 21 (V): CA 61.583 61.583 61.351 0.232 RESID 21 (V): CB 34.577 34.577 31.747 2.830 RESID 21 (V): H 9.251 9.251 9.195 0.056 RESID 22 (V): N 130.243 130.243 125.299 4.944 RESID 22 (V): HA 4.263 4.263 4.444 -0.181 RESID 22 (V): C 174.802 174.802 174.912 -0.110 RESID 22 (V): CA 61.642 61.642 61.249 0.393 RESID 22 (V): CB 32.824 32.824 31.294 1.530 RESID 22 (V): H 8.969 8.969 8.630 0.339 RESID 23 (V): N 125.526 125.526 128.247 -2.721 RESID 23 (V): HA 4.652 4.652 4.951 -0.299 RESID 23 (V): C 174.086 174.086 175.159 -1.073 RESID 23 (V): CA 61.783 61.783 60.403 1.380 RESID 23 (V): CB 34.424 34.424 33.248 1.176 RESID 23 (V): H 9.555 9.555 8.753 0.802 RESID 24 (A): N 130.468 130.468 131.716 -1.248 RESID 24 (A): HA 5.003 5.003 4.814 0.189 RESID 24 (A): C 175.093 175.093 175.625 -0.532 RESID 24 (A): CA 51.109 51.109 50.800 0.310 RESID 24 (A): CB 19.543 19.543 19.275 0.268 RESID 24 (A): H 9.004 9.004 9.312 -0.308 RESID 25 (F): N 124.289 124.289 127.304 -3.015 RESID 25 (F): HA 5.019 5.019 5.620 -0.601 RESID 25 (F): C 174.794 174.794 174.638 0.156 RESID 25 (F): CA 57.620 57.620 57.263 0.357 RESID 25 (F): CB 39.765 39.765 42.084 -2.319 RESID 25 (F): H 9.455 9.455 9.100 0.355 RESID 26 (Y): N 120.967 120.967 121.693 -0.726 RESID 26 (Y): HA 5.351 5.351 4.889 0.462 RESID 26 (Y): C 171.352 171.352 172.580 -1.228 RESID 26 (Y): CA 54.831 54.831 56.291 -1.460 RESID 26 (Y): CB 42.934 42.934 40.211 2.723 RESID 26 (Y): H 8.908 8.908 8.531 0.377 RESID 27 (A): N 119.133 119.133 120.456 -1.323 RESID 27 (A): HA 4.559 4.559 4.710 -0.151 RESID 27 (A): C 179.092 179.092 177.497 1.595 RESID 27 (A): CA 50.154 50.154 50.647 -0.492 RESID 27 (A): CB 21.950 21.950 20.911 1.039 RESID 27 (A): H 6.962 6.962 8.367 -1.405 RESID 28 (T): N 116.784 116.784 116.637 0.147 RESID 28 (T): HA 3.867 3.867 4.143 -0.276 RESID 28 (T): C 174.957 174.957 175.376 -0.419 RESID 28 (T): CA 64.820 64.820 64.091 0.729 RESID 28 (T): CB 69.197 69.197 68.939 0.258 RESID 28 (T): H 10.053 10.053 8.765 1.288 RESID 29 (W): N 114.763 114.763 118.363 -3.600 RESID 29 (W): HA 4.522 4.522 4.783 -0.261 RESID 29 (W): C 175.478 175.478 175.921 -0.443 RESID 29 (W): CA 53.505 53.505 55.382 -1.877 RESID 29 (W): CB 29.344 29.344 28.922 0.422 RESID 29 (W): H 6.495 6.495 7.189 -0.694 RESID 30 (C): N 122.729 122.729 121.035 1.694 RESID 30 (C): HA 4.491 4.491 4.414 0.077 RESID 30 (C): CA 58.502 58.502 58.408 0.094 RESID 30 (C): CB 27.648 27.648 29.583 -1.935 RESID 30 (C): H 6.484 6.484 7.282 -0.798 RESID 33 (C): HA 3.960 3.960 4.094 -0.134 RESID 33 (C): C 176.605 176.605 175.664 0.941 RESID 33 (C): CA 63.563 63.563 60.574 2.989 RESID 33 (C): CB 28.227 28.227 26.361 1.866 RESID 34 (K): N 120.638 120.638 119.413 1.225 RESID 34 (K): HA 3.922 3.922 3.912 0.010 RESID 34 (K): C 178.623 178.623 177.554 1.069 RESID 34 (K): CA 59.122 59.122 58.133 0.990 RESID 34 (K): CB 32.187 32.187 31.632 0.555 RESID 34 (K): H 7.828 7.828 7.218 0.610 RESID 35 (M): N 115.754 115.754 118.001 -2.247 RESID 35 (M): HA 4.230 4.230 4.322 -0.092 RESID 35 (M): C 177.927 177.927 177.316 0.611 RESID 35 (M): CA 56.931 56.931 55.748 1.183 RESID 35 (M): CB 32.038 32.038 33.060 -1.022 RESID 35 (M): H 7.612 7.612 7.520 0.092 RESID 36 (I): N 114.905 114.905 119.227 -4.322 RESID 36 (I): HA 4.252 4.252 3.844 0.408 RESID 36 (I): C 176.681 176.681 177.308 -0.627 RESID 36 (I): CA 60.143 60.143 62.111 -1.968 RESID 36 (I): CB 38.885 38.885 37.111 1.774 RESID 36 (I): H 7.399 7.399 7.573 -0.174 RESID 37 (A): N 125.154 125.154 123.548 1.606 RESID 37 (A): HA 4.079 4.079 3.870 0.209 RESID 37 (A): CA 57.071 57.071 56.722 0.349 RESID 37 (A): CB 15.458 15.458 15.827 -0.369 RESID 37 (A): H 7.587 7.587 7.462 0.125 RESID 38 (P): HA 4.239 4.239 4.273 -0.034 RESID 38 (P): C 179.456 179.456 178.144 1.312 RESID 38 (P): CA 65.187 65.187 64.764 0.423 RESID 38 (P): CB 30.763 30.763 31.679 -0.916 RESID 39 (M): N 117.231 117.231 118.022 -0.791 RESID 39 (M): HA 3.854 3.854 3.893 -0.039 RESID 39 (M): C 177.388 177.388 177.351 0.037 RESID 39 (M): CA 57.916 57.916 58.941 -1.025 RESID 39 (M): CB 32.238 32.238 32.333 -0.095 RESID 39 (M): H 7.051 7.051 7.570 -0.519 RESID 40 (I): N 117.419 117.419 119.087 -1.668 RESID 40 (I): HA 3.675 3.675 2.918 0.757 RESID 40 (I): C 177.699 177.699 177.245 0.454 RESID 40 (I): CA 63.669 63.669 64.487 -0.818 RESID 40 (I): CB 35.771 35.771 37.999 -2.228 RESID 40 (I): H 7.825 7.825 7.242 0.583 RESID 41 (E): N 119.014 119.014 119.555 -0.541 RESID 41 (E): HA 3.586 3.586 3.829 -0.243 RESID 41 (E): C 180.065 180.065 178.856 1.209 RESID 41 (E): CA 59.407 59.407 58.960 0.447 RESID 41 (E): CB 28.474 28.474 29.212 -0.738 RESID 41 (E): H 7.475 7.475 7.479 -0.004 RESID 42 (K): N 120.988 120.988 119.364 1.624 RESID 42 (K): HA 3.917 3.917 3.971 -0.054 RESID 42 (K): C 179.895 179.895 178.932 0.963 RESID 42 (K): CA 59.034 59.034 58.168 0.866 RESID 42 (K): CB 30.845 30.845 31.685 -0.840 RESID 42 (K): H 7.402 7.402 7.823 -0.421 RESID 43 (F): N 118.946 118.946 118.478 0.468 RESID 43 (F): HA 3.164 3.164 3.925 -0.761 RESID 43 (F): C 177.806 177.806 177.558 0.248 RESID 43 (F): CA 60.022 60.022 59.372 0.650 RESID 43 (F): CB 37.420 37.420 37.865 -0.445 RESID 43 (F): H 8.270 8.270 7.375 0.895 RESID 44 (S): N 116.035 116.035 111.903 4.132 RESID 44 (S): HA 2.873 2.873 4.285 -1.412 RESID 44 (S): C 175.522 175.522 175.911 -0.389 RESID 44 (S): CA 60.173 60.173 60.144 0.029 RESID 44 (S): CB 61.911 61.911 63.142 -1.231 RESID 44 (S): H 7.763 7.763 7.636 0.127 RESID 45 (E): N 120.563 120.563 121.521 -0.958 RESID 45 (E): HA 4.059 4.059 3.927 0.132 RESID 45 (E): C 177.798 177.798 178.012 -0.214 RESID 45 (E): CA 57.303 57.303 58.745 -1.442 RESID 45 (E): CB 29.637 29.637 29.583 0.054 RESID 45 (E): H 6.888 6.888 7.402 -0.514 RESID 46 (Q): N 118.400 118.400 116.673 1.727 RESID 46 (Q): HA 3.927 3.927 4.153 -0.226 RESID 46 (Q): C 175.422 175.422 176.581 -1.159 RESID 46 (Q): CA 57.033 57.033 57.093 -0.060 RESID 46 (Q): CB 29.690 29.690 30.022 -0.332 RESID 46 (Q): H 7.451 7.451 7.482 -0.031 RESID 47 (Y): N 115.979 115.979 115.380 0.599 RESID 47 (Y): HA 4.983 4.983 5.098 -0.115 RESID 47 (Y): CA 56.084 56.084 53.804 2.280 RESID 47 (Y): CB 38.074 38.074 38.124 -0.050 RESID 47 (Y): H 7.433 7.433 7.454 -0.021 RESID 48 (P): HA 4.711 4.711 4.666 0.045 RESID 48 (P): C 177.453 177.453 177.265 0.188 RESID 48 (P): CA 64.294 64.294 63.894 0.400 RESID 48 (P): CB 31.870 31.870 32.208 -0.338 RESID 49 (Q): N 119.035 119.035 116.762 2.273 RESID 49 (Q): HA 4.360 4.360 4.214 0.146 RESID 49 (Q): C 174.990 174.990 175.647 -0.657 RESID 49 (Q): CA 56.460 56.460 56.654 -0.194 RESID 49 (Q): CB 27.779 27.779 27.497 0.282 RESID 49 (Q): H 9.617 9.617 8.398 1.219 RESID 50 (A): N 127.008 127.008 121.307 5.701 RESID 50 (A): HA 5.047 5.047 4.710 0.337 RESID 50 (A): C 175.173 175.173 176.302 -1.129 RESID 50 (A): CA 50.049 50.049 50.332 -0.283 RESID 50 (A): CB 22.166 22.166 21.266 0.900 RESID 50 (A): H 8.170 8.170 7.395 0.775 RESID 51 (D): N 120.039 120.039 122.765 -2.726 RESID 51 (D): HA 5.105 5.105 4.435 0.670 RESID 51 (D): C 174.707 174.707 174.914 -0.207 RESID 51 (D): CA 53.004 53.004 54.094 -1.090 RESID 51 (D): CB 44.273 44.273 42.531 1.742 RESID 51 (D): H 8.411 8.411 8.613 -0.202 RESID 52 (F): N 120.670 120.670 120.921 -0.251 RESID 52 (F): HA 5.179 5.179 5.014 0.165 RESID 52 (F): C 174.633 174.633 174.100 0.533 RESID 52 (F): CA 56.712 56.712 55.357 1.355 RESID 52 (F): CB 41.874 41.874 38.787 3.087 RESID 52 (F): H 8.943 8.943 7.315 1.628 RESID 53 (Y): N 120.949 120.949 123.036 -2.087 RESID 53 (Y): HA 5.477 5.477 5.486 -0.008 RESID 53 (Y): C 174.507 174.507 174.333 0.174 RESID 53 (Y): CA 55.713 55.713 56.383 -0.670 RESID 53 (Y): CB 45.842 45.842 42.761 3.081 RESID 53 (Y): H 9.336 9.336 8.956 0.380 RESID 54 (K): N 115.771 115.771 118.520 -2.749 RESID 54 (K): HA 5.499 5.499 5.232 0.267 RESID 54 (K): C 173.200 173.200 173.584 -0.384 RESID 54 (K): CA 53.495 53.495 55.148 -1.653 RESID 54 (K): CB 35.956 35.956 37.243 -1.287 RESID 54 (K): H 8.451 8.451 8.939 -0.488 RESID 55 (L): N 123.037 123.037 120.564 2.473 RESID 55 (L): HA 4.471 4.471 4.436 0.035 RESID 55 (L): C 172.053 172.053 172.842 -0.789 RESID 55 (L): CA 55.386 55.386 54.410 0.976 RESID 55 (L): CB 45.813 45.813 45.625 0.188 RESID 55 (L): H 8.783 8.783 8.719 0.064 RESID 56 (D): N 126.250 126.250 122.963 3.287 RESID 56 (D): HA 4.157 4.157 4.728 -0.571 RESID 56 (D): C 178.219 178.219 176.515 1.704 RESID 56 (D): CA 52.242 52.242 52.614 -0.372 RESID 56 (D): CB 40.748 40.748 41.550 -0.802 RESID 56 (D): H 8.580 8.580 8.044 0.536 RESID 57 (V): N 123.015 123.015 122.893 0.122 RESID 57 (V): HA 3.416 3.416 4.134 -0.718 RESID 57 (V): C 175.672 175.672 176.206 -0.534 RESID 57 (V): CA 64.696 64.696 64.225 0.471 RESID 57 (V): CB 31.003 31.003 32.236 -1.233 RESID 57 (V): H 8.767 8.767 8.895 -0.128 RESID 58 (D): N 118.536 118.536 119.301 -0.765 RESID 58 (D): HA 4.695 4.695 4.630 0.065 RESID 58 (D): C 177.541 177.541 177.901 -0.360 RESID 58 (D): CA 56.159 56.159 57.191 -1.032 RESID 58 (D): CB 40.470 40.470 40.858 -0.388 RESID 58 (D): H 8.653 8.653 8.370 0.283 RESID 59 (E): N 119.610 119.610 117.515 2.095 RESID 59 (E): HA 4.353 4.353 4.401 -0.048 RESID 59 (E): C 177.106 177.106 177.777 -0.671 RESID 59 (E): CA 57.369 57.369 57.348 0.021 RESID 59 (E): CB 31.700 31.700 30.952 0.748 RESID 59 (E): H 7.596 7.596 7.977 -0.381 RESID 60 (L): N 121.513 121.513 121.428 0.085 RESID 60 (L): HA 4.912 4.912 4.747 0.165 RESID 60 (L): C 177.050 177.050 177.118 -0.068 RESID 60 (L): CA 52.364 52.364 52.792 -0.428 RESID 60 (L): CB 41.622 41.622 38.897 2.725 RESID 60 (L): H 7.689 7.689 8.158 -0.469 RESID 61 (G): N 111.170 111.170 109.852 1.318 RESID 61 (G): C 176.313 176.313 175.294 1.019 RESID 61 (G): CA 48.223 48.223 47.357 0.866 RESID 61 (G): H 8.218 8.218 7.924 0.294 RESID 62 (D): N 119.711 119.711 120.310 -0.599 RESID 62 (D): HA 4.318 4.318 4.375 -0.057 RESID 62 (D): C 178.935 178.935 178.353 0.582 RESID 62 (D): CA 56.679 56.679 56.005 0.674 RESID 62 (D): CB 39.263 39.263 40.304 -1.041 RESID 62 (D): H 9.141 9.141 8.570 0.571 RESID 63 (V): N 120.511 120.511 119.803 0.708 RESID 63 (V): HA 3.323 3.323 3.583 -0.260 RESID 63 (V): C 179.266 179.266 177.546 1.720 RESID 63 (V): CA 65.394 65.394 65.315 0.079 RESID 63 (V): CB 31.292 31.292 31.738 -0.446 RESID 63 (V): H 7.275 7.275 7.642 -0.367 RESID 64 (A): N 122.711 122.711 120.830 1.881 RESID 64 (A): HA 3.790 3.790 3.159 0.631 RESID 64 (A): C 178.540 178.540 179.206 -0.666 RESID 64 (A): CA 55.885 55.885 54.990 0.895 RESID 64 (A): CB 17.817 17.817 18.111 -0.294 RESID 64 (A): H 7.264 7.264 7.659 -0.395 RESID 65 (Q): N 117.988 117.988 117.511 0.477 RESID 65 (Q): HA 4.057 4.057 3.973 0.084 RESID 65 (Q): C 180.544 180.544 177.761 2.783 RESID 65 (Q): CA 59.009 59.009 57.939 1.070 RESID 65 (Q): CB 28.301 28.301 28.542 -0.241 RESID 65 (Q): H 8.344 8.344 7.849 0.495 RESID 66 (K): N 120.050 120.050 119.273 0.777 RESID 66 (K): HA 4.054 4.054 4.006 0.048 RESID 66 (K): C 176.954 176.954 177.406 -0.452 RESID 66 (K): CA 58.817 58.817 58.245 0.572 RESID 66 (K): CB 32.179 32.179 31.952 0.227 RESID 66 (K): H 7.971 7.971 7.599 0.372 RESID 67 (N): N 114.553 114.553 114.316 0.237 RESID 67 (N): HA 4.776 4.776 4.471 0.305 RESID 67 (N): C 171.614 171.614 174.542 -2.928 RESID 67 (N): CA 54.080 54.080 52.976 1.104 RESID 67 (N): CB 40.109 40.109 39.165 0.944 RESID 67 (N): H 7.064 7.064 7.360 -0.296 RESID 68 (E): N 114.491 114.491 115.904 -1.413 RESID 68 (E): HA 3.741 3.741 3.914 -0.173 RESID 68 (E): C 175.660 175.660 174.543 1.117 RESID 68 (E): CA 57.006 57.006 57.268 -0.262 RESID 68 (E): CB 26.972 26.972 28.210 -1.238 RESID 68 (E): H 7.755 7.755 7.664 0.091 RESID 69 (V): N 120.375 120.375 118.448 1.927 RESID 69 (V): HA 3.904 3.904 4.153 -0.249 RESID 69 (V): C 175.415 175.415 174.555 0.860 RESID 69 (V): CA 62.870 62.870 61.861 1.009 RESID 69 (V): CB 30.914 30.914 31.756 -0.842 RESID 69 (V): H 7.787 7.787 7.692 0.095 RESID 70 (S): N 121.558 121.558 123.305 -1.747 RESID 70 (S): HA 4.488 4.488 4.694 -0.206 RESID 70 (S): C 172.616 172.616 174.286 -1.670 RESID 70 (S): CA 57.728 57.728 57.952 -0.224 RESID 70 (S): CB 64.713 64.713 64.035 0.677 RESID 70 (S): H 8.565 8.565 8.622 -0.057 RESID 71 (A): N 125.848 125.848 123.766 2.082 RESID 71 (A): HA 4.579 4.579 4.739 -0.160 RESID 71 (A): C 175.531 175.531 175.676 -0.145 RESID 71 (A): CA 51.492 51.492 51.440 0.052 RESID 71 (A): CB 21.362 21.362 21.401 -0.038 RESID 71 (A): H 7.861 7.861 7.621 0.240 RESID 72 (M): N 118.991 118.991 120.603 -1.612 RESID 72 (M): HA 4.879 4.879 4.942 -0.063 RESID 72 (M): CA 51.907 51.907 52.208 -0.301 RESID 72 (M): CB 35.595 35.595 35.115 0.480 RESID 72 (M): H 8.553 8.553 8.361 0.192 RESID 73 (P): HA 5.006 5.006 4.824 0.182 RESID 73 (P): C 176.015 176.015 176.013 0.002 RESID 73 (P): CA 63.029 63.029 62.146 0.883 RESID 73 (P): CB 34.365 34.365 33.455 0.910 RESID 74 (T): N 114.577 114.577 115.791 -1.214 RESID 74 (T): HA 5.013 5.013 5.031 -0.018 RESID 74 (T): C 171.538 171.538 173.401 -1.863 RESID 74 (T): CA 63.556 63.556 62.517 1.039 RESID 74 (T): CB 73.238 73.238 72.044 1.194 RESID 74 (T): H 7.772 7.772 9.228 -1.456 RESID 75 (L): N 131.086 131.086 127.648 3.438 RESID 75 (L): HA 5.486 5.486 5.309 0.177 RESID 75 (L): C 174.827 174.827 175.479 -0.652 RESID 75 (L): CA 53.322 53.322 54.580 -1.258 RESID 75 (L): CB 44.149 44.149 43.245 0.904 RESID 75 (L): H 9.517 9.517 9.473 0.044 RESID 76 (L): N 123.573 123.573 125.788 -2.215 RESID 76 (L): HA 4.903 4.903 5.012 -0.109 RESID 76 (L): C 174.229 174.229 175.264 -1.035 RESID 76 (L): CA 53.487 53.487 53.952 -0.465 RESID 76 (L): CB 46.070 46.070 44.916 1.154 RESID 76 (L): H 9.214 9.214 9.293 -0.079 RESID 77 (L): N 123.032 123.032 125.634 -2.602 RESID 77 (L): HA 5.248 5.248 5.529 -0.281 RESID 77 (L): C 174.961 174.961 175.917 -0.956 RESID 77 (L): CA 54.729 54.729 53.666 1.063 RESID 77 (L): CB 42.691 42.691 42.739 -0.048 RESID 77 (L): H 8.189 8.189 9.109 -0.920 RESID 78 (F): N 121.929 121.929 123.375 -1.446 RESID 78 (F): HA 5.397 5.397 4.969 0.428 RESID 78 (F): C 174.427 174.427 174.197 0.230 RESID 78 (F): CA 56.381 56.381 56.881 -0.500 RESID 78 (F): CB 44.318 44.318 44.153 0.166 RESID 78 (F): H 9.748 9.748 9.100 0.648 RESID 79 (K): N 117.221 117.221 120.100 -2.879 RESID 79 (K): HA 4.813 4.813 5.196 -0.383 RESID 79 (K): C 177.709 177.709 176.244 1.465 RESID 79 (K): CA 57.422 57.422 55.312 2.110 RESID 79 (K): CB 36.270 36.270 35.977 0.293 RESID 79 (K): H 8.741 8.741 9.304 -0.563 RESID 80 (N): N 125.563 125.563 122.394 3.169 RESID 80 (N): HA 4.305 4.305 4.369 -0.064 RESID 80 (N): C 175.395 175.395 175.592 -0.197 RESID 80 (N): CA 54.469 54.469 53.853 0.616 RESID 80 (N): CB 37.671 37.671 36.700 0.971 RESID 80 (N): H 8.890 8.890 9.233 -0.343 RESID 81 (G): N 102.976 102.976 103.212 -0.236 RESID 81 (G): C 173.223 173.223 174.224 -1.001 RESID 81 (G): CA 45.645 45.645 45.545 0.100 RESID 81 (G): H 8.640 8.640 8.713 -0.073 RESID 82 (K): N 119.280 119.280 119.869 -0.589 RESID 82 (K): HA 4.723 4.723 4.851 -0.128 RESID 82 (K): C 174.897 174.897 175.317 -0.420 RESID 82 (K): CA 54.355 54.355 53.720 0.635 RESID 82 (K): CB 35.327 35.327 35.355 -0.028 RESID 82 (K): H 7.583 7.583 7.988 -0.405 RESID 83 (E): N 125.460 125.460 119.990 5.470 RESID 83 (E): HA 3.859 3.859 3.437 0.422 RESID 83 (E): C 177.249 177.249 177.176 0.073 RESID 83 (E): CA 56.959 56.959 57.589 -0.630 RESID 83 (E): CB 30.512 30.512 30.072 0.440 RESID 83 (E): H 8.818 8.818 8.665 0.153 RESID 84 (V): N 121.989 121.989 113.540 8.449 RESID 84 (V): HA 4.422 4.422 4.419 0.003 RESID 84 (V): C 175.625 175.625 175.018 0.607 RESID 84 (V): CA 61.083 61.083 61.952 -0.869 RESID 84 (V): CB 33.091 33.091 34.482 -1.391 RESID 84 (V): H 9.281 9.281 8.463 0.818 RESID 85 (A): N 121.284 121.284 121.830 -0.546 RESID 85 (A): HA 4.399 4.399 4.473 -0.074 RESID 85 (A): C 173.805 173.805 174.158 -0.353 RESID 85 (A): CA 52.656 52.656 52.002 0.654 RESID 85 (A): CB 21.987 21.987 21.644 0.343 RESID 85 (A): H 7.564 7.564 7.652 -0.088 RESID 86 (K): N 119.558 119.558 122.896 -3.338 RESID 86 (K): HA 4.946 4.946 5.350 -0.404 RESID 86 (K): C 174.999 174.999 175.005 -0.006 RESID 86 (K): CA 55.339 55.339 55.559 -0.221 RESID 86 (K): CB 35.605 35.605 35.418 0.187 RESID 86 (K): H 8.000 8.000 8.297 -0.297 RESID 87 (V): N 126.118 126.118 126.525 -0.407 RESID 87 (V): HA 4.703 4.703 4.452 0.251 RESID 87 (V): C 174.516 174.516 175.100 -0.584 RESID 87 (V): CA 61.379 61.379 61.295 0.084 RESID 87 (V): CB 34.187 34.187 35.353 -1.166 RESID 87 (V): H 9.198 9.198 9.220 -0.022 RESID 88 (V): N 128.549 128.549 122.128 6.421 RESID 88 (V): HA 4.454 4.454 4.874 -0.420 RESID 88 (V): C 176.142 176.142 175.555 0.587 RESID 88 (V): CA 61.982 61.982 61.049 0.933 RESID 88 (V): CB 32.641 32.641 30.625 2.016 RESID 88 (V): H 9.031 9.031 8.631 0.400 RESID 89 (G): N 114.516 114.516 109.627 4.889 RESID 89 (G): C 173.063 173.063 172.855 0.208 RESID 89 (G): CA 43.506 43.506 45.568 -2.062 RESID 89 (G): H 8.379 8.379 7.432 0.947 RESID 90 (A): N 122.292 122.292 124.883 -2.591 RESID 90 (A): HA 4.195 4.195 4.289 -0.094 RESID 90 (A): C 174.897 174.897 176.869 -1.972 RESID 90 (A): CA 50.439 50.439 52.534 -2.095 RESID 90 (A): CB 17.881 17.881 18.497 -0.616 RESID 90 (A): H 8.592 8.592 8.572 0.020 RESID 91 (N): N 120.220 120.220 124.222 -4.002 RESID 91 (N): HA 5.111 5.111 5.071 0.040 RESID 91 (N): CA 50.012 50.012 49.593 0.419 RESID 91 (N): CB 38.978 38.978 39.508 -0.529 RESID 91 (N): H 7.386 7.386 8.271 -0.885 RESID 92 (P): HA 4.028 4.028 4.256 -0.228 RESID 92 (P): CA 62.097 62.097 66.733 -4.636 RESID 93 (A): HA 4.095 4.095 4.290 -0.195 RESID 93 (A): C 180.205 180.205 179.682 0.523 RESID 93 (A): CA 55.166 55.166 54.834 0.332 RESID 93 (A): CB 17.981 17.981 18.091 -0.110 RESID 94 (A): N 120.499 120.499 121.093 -0.594 RESID 94 (A): HA 4.061 4.061 4.150 -0.089 RESID 94 (A): C 180.917 180.917 179.606 1.311 RESID 94 (A): CA 54.260 54.260 54.581 -0.321 RESID 94 (A): CB 18.798 18.798 18.729 0.069 RESID 94 (A): H 7.223 7.223 8.387 -1.164 RESID 95 (I): N 119.397 119.397 118.108 1.289 RESID 95 (I): HA 3.352 3.352 3.872 -0.520 RESID 95 (I): C 176.217 176.217 177.166 -0.949 RESID 95 (I): CA 65.953 65.953 62.223 3.730 RESID 95 (I): CB 38.380 38.380 36.731 1.649 RESID 95 (I): H 7.772 7.772 8.713 -0.941 RESID 96 (K): N 118.919 118.919 121.941 -3.022 RESID 96 (K): HA 3.017 3.017 3.791 -0.774 RESID 96 (K): C 177.824 177.824 179.071 -1.247 RESID 96 (K): CA 60.626 60.626 59.425 1.201 RESID 96 (K): CB 32.165 32.165 32.133 0.032 RESID 96 (K): H 8.112 8.112 7.790 0.322 RESID 97 (Q): N 115.480 115.480 118.353 -2.873 RESID 97 (Q): HA 3.852 3.852 4.073 -0.221 RESID 97 (Q): C 178.014 178.014 177.756 0.258 RESID 97 (Q): CA 58.583 58.583 58.502 0.081 RESID 97 (Q): CB 28.344 28.344 28.633 -0.289 RESID 97 (Q): H 7.686 7.686 8.161 -0.475 RESID 98 (A): N 120.911 120.911 123.732 -2.821 RESID 98 (A): HA 3.930 3.930 3.984 -0.054 RESID 98 (A): C 179.544 179.544 179.608 -0.064 RESID 98 (A): CA 54.749 54.749 55.142 -0.393 RESID 98 (A): CB 17.915 17.915 18.011 -0.096 RESID 98 (A): H 7.446 7.446 7.376 0.070 RESID 99 (I): N 117.780 117.780 117.777 0.003 RESID 99 (I): HA 3.047 3.047 3.603 -0.556 RESID 99 (I): C 177.087 177.087 178.192 -1.105 RESID 99 (I): CA 65.459 65.459 62.764 2.695 RESID 99 (I): CB 38.132 38.132 35.928 2.204 RESID 99 (I): H 7.735 7.735 8.395 -0.660 RESID 100 (A): N 119.516 119.516 121.329 -1.813 RESID 100 (A): C 180.431 180.431 178.690 1.741 RESID 100 (A): CA 55.245 55.245 54.362 0.883 RESID 100 (A): CB 18.293 18.293 18.035 0.258 RESID 100 (A): H 8.214 8.214 7.386 0.828 RESID 101 (A): N 115.674 115.674 120.673 -4.999 RESID 101 (A): HA 4.070 4.070 3.991 0.079 RESID 101 (A): C 178.213 178.213 179.124 -0.911 RESID 101 (A): CA 53.884 53.884 53.931 -0.047 RESID 101 (A): CB 19.043 19.043 19.129 -0.086 RESID 101 (A): H 7.619 7.619 7.370 0.249 RESID 102 (N): N 115.986 115.986 114.248 1.738 RESID 102 (N): HA 4.784 4.784 4.624 0.160 RESID 102 (N): C 172.740 172.740 175.792 -3.052 RESID 102 (N): CA 54.300 54.300 54.061 0.239 RESID 102 (N): CB 42.889 42.889 39.545 3.344 RESID 102 (N): H 7.116 7.116 8.406 -1.290 N HA C CA CB H RESID 3 (T): 2.591 -0.349 -0.484 0.633 -0.210 -0.714 RESID 4 (Q): 3.087 0.138 0.738 -1.758 0.257 0.302 RESID 5 (F): 1.265 0.285 0.615 1.396 0.386 -0.307 RESID 6 (K): 1.079 0.114 1.238 -0.670 0.009 1.142 RESID 7 (T): -1.935 -0.072 -0.026 -0.436 0.804 0.054 RESID 8 (A): 2.074 -0.269 0.467 -0.199 -0.043 0.140 RESID 9 (S): -1.798 0.038 0.190 -0.154 -0.340 0.329 RESID 10 (E): 0.059 0.012 0.540 -0.645 2.037 0.058 RESID 11 (F): 0.825 0.002 -1.837 -0.087 -1.012 -0.527 RESID 12 (D): -0.987 -0.357 -0.171 -0.491 0.195 -0.870 RESID 13 (S): -3.811 -0.146 -0.035 -0.450 0.232 -0.628 RESID 14 (A): 0.806 0.008 0.954 0.467 0.361 0.178 RESID 15 (I): -12.202 0.017 -1.831 1.532 1.573 -0.757 RESID 16 (A): 2.927 -0.250 -0.298 -0.694 0.121 -0.714 RESID 17 (Q): -3.523 -0.151 ----- 0.764 4.009 -0.276 RESID 18 (D): 0.728 -0.017 0.155 -1.349 -0.941 -0.007 RESID 19 (K): 3.991 -0.114 -1.382 1.129 -0.401 0.727 RESID 20 (L): -2.358 -0.068 -1.357 1.039 -0.102 -0.237 RESID 21 (V): 1.162 -0.208 -1.006 0.232 2.830 0.056 RESID 22 (V): 4.944 -0.181 -0.110 0.393 1.530 0.339 RESID 23 (V): -2.721 -0.299 -1.073 1.380 1.176 0.802 RESID 24 (A): -1.248 0.189 -0.532 0.310 0.268 -0.308 RESID 25 (F): -3.015 -0.601 0.156 0.357 -2.319 0.355 RESID 26 (Y): -0.726 0.462 -1.228 -1.460 2.723 0.377 RESID 27 (A): -1.323 -0.151 1.595 -0.492 1.039 -1.405 RESID 28 (T): 0.147 -0.276 -0.419 0.729 0.258 1.288 RESID 29 (W): -3.600 -0.261 -0.443 -1.877 0.422 -0.694 RESID 30 (C): 1.694 0.077 ----- 0.094 -1.935 -0.798 RESID 33 (C): ----- -0.134 0.941 2.989 1.866 ----- RESID 34 (K): 1.225 0.010 1.069 0.990 0.555 0.610 RESID 35 (M): -2.247 -0.092 0.611 1.183 -1.022 0.092 RESID 36 (I): -4.322 0.408 -0.627 -1.968 1.774 -0.174 RESID 37 (A): 1.606 0.209 ----- 0.349 -0.369 0.125 RESID 38 (P): ----- -0.034 1.312 0.423 -0.916 ----- RESID 39 (M): -0.791 -0.039 0.037 -1.025 -0.095 -0.519 RESID 40 (I): -1.668 0.757 0.454 -0.818 -2.228 0.583 RESID 41 (E): -0.541 -0.243 1.209 0.447 -0.738 -0.004 RESID 42 (K): 1.624 -0.054 0.963 0.866 -0.840 -0.421 RESID 43 (F): 0.468 -0.761 0.248 0.650 -0.445 0.895 RESID 44 (S): 4.132 -1.412 -0.389 0.029 -1.231 0.127 RESID 45 (E): -0.958 0.132 -0.214 -1.442 0.054 -0.514 RESID 46 (Q): 1.727 -0.226 -1.159 -0.060 -0.332 -0.031 RESID 47 (Y): 0.599 -0.115 ----- 2.280 -0.050 -0.021 RESID 48 (P): ----- 0.045 0.188 0.400 -0.338 ----- RESID 49 (Q): 2.273 0.146 -0.657 -0.194 0.282 1.219 RESID 50 (A): 5.701 0.337 -1.129 -0.283 0.900 0.775 RESID 51 (D): -2.726 0.670 -0.207 -1.090 1.742 -0.202 RESID 52 (F): -0.251 0.165 0.533 1.355 3.087 1.628 RESID 53 (Y): -2.087 -0.008 0.174 -0.670 3.081 0.380 RESID 54 (K): -2.749 0.267 -0.384 -1.653 -1.287 -0.488 RESID 55 (L): 2.473 0.035 -0.789 0.976 0.188 0.064 RESID 56 (D): 3.287 -0.571 1.704 -0.372 -0.802 0.536 RESID 57 (V): 0.122 -0.718 -0.534 0.471 -1.233 -0.128 RESID 58 (D): -0.765 0.065 -0.360 -1.032 -0.388 0.283 RESID 59 (E): 2.095 -0.048 -0.671 0.021 0.748 -0.381 RESID 60 (L): 0.085 0.165 -0.068 -0.428 2.725 -0.469 RESID 61 (G): 1.318 ----- 1.019 0.866 ----- 0.294 RESID 62 (D): -0.599 -0.057 0.582 0.674 -1.041 0.571 RESID 63 (V): 0.708 -0.260 1.720 0.079 -0.446 -0.367 RESID 64 (A): 1.881 0.631 -0.666 0.895 -0.294 -0.395 RESID 65 (Q): 0.477 0.084 2.783 1.070 -0.241 0.495 RESID 66 (K): 0.777 0.048 -0.452 0.572 0.227 0.372 RESID 67 (N): 0.237 0.305 -2.928 1.104 0.944 -0.296 RESID 68 (E): -1.413 -0.173 1.117 -0.262 -1.238 0.091 RESID 69 (V): 1.927 -0.249 0.860 1.009 -0.842 0.095 RESID 70 (S): -1.747 -0.206 -1.670 -0.224 0.677 -0.057 RESID 71 (A): 2.082 -0.160 -0.145 0.052 -0.038 0.240 RESID 72 (M): -1.612 -0.063 ----- -0.301 0.480 0.192 RESID 73 (P): ----- 0.182 0.002 0.883 0.910 ----- RESID 74 (T): -1.214 -0.018 -1.863 1.039 1.194 -1.456 RESID 75 (L): 3.438 0.177 -0.652 -1.258 0.904 0.044 RESID 76 (L): -2.215 -0.109 -1.035 -0.465 1.154 -0.079 RESID 77 (L): -2.602 -0.281 -0.956 1.063 -0.048 -0.920 RESID 78 (F): -1.446 0.428 0.230 -0.500 0.166 0.648 RESID 79 (K): -2.879 -0.383 1.465 2.110 0.293 -0.563 RESID 80 (N): 3.169 -0.064 -0.197 0.616 0.971 -0.343 RESID 81 (G): -0.236 ----- -1.001 0.100 ----- -0.073 RESID 82 (K): -0.589 -0.128 -0.420 0.635 -0.028 -0.405 RESID 83 (E): 5.470 0.422 0.073 -0.630 0.440 0.153 RESID 84 (V): 8.449 0.003 0.607 -0.869 -1.391 0.818 RESID 85 (A): -0.546 -0.074 -0.353 0.654 0.343 -0.088 RESID 86 (K): -3.338 -0.404 -0.006 -0.221 0.187 -0.297 RESID 87 (V): -0.407 0.251 -0.584 0.084 -1.166 -0.022 RESID 88 (V): 6.421 -0.420 0.587 0.933 2.016 0.400 RESID 89 (G): 4.889 ----- 0.208 -2.062 ----- 0.947 RESID 90 (A): -2.591 -0.094 -1.972 -2.095 -0.616 0.020 RESID 91 (N): -4.002 0.040 ----- 0.419 -0.529 -0.885 RESID 92 (P): ----- -0.228 ----- -4.636 ----- ----- RESID 93 (A): ----- -0.195 0.523 0.332 -0.110 ----- RESID 94 (A): -0.594 -0.089 1.311 -0.321 0.069 -1.164 RESID 95 (I): 1.289 -0.520 -0.949 3.730 1.649 -0.941 RESID 96 (K): -3.022 -0.774 -1.247 1.201 0.032 0.322 RESID 97 (Q): -2.873 -0.221 0.258 0.081 -0.289 -0.475 RESID 98 (A): -2.821 -0.054 -0.064 -0.393 -0.096 0.070 RESID 99 (I): 0.003 -0.556 -1.105 2.695 2.204 -0.660 RESID 100 (A): -1.813 ----- 1.741 0.883 0.258 0.828 RESID 101 (A): -4.999 0.079 -0.911 -0.047 -0.086 0.249 RESID 102 (N): 1.738 0.160 -3.052 0.239 3.344 -1.290 DATA CS_STAT_INFO N RMS: 2.910 ppm Count: 93 Average Difference: -0.022 +/- 2.926 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 101 Average Difference: 0.059 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.024 ppm Count: 92 Average Difference: 0.115 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 99 Average Difference: -0.123 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 1.259 ppm Count: 95 Average Difference: -0.267 +/- 1.237 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 93 Average Difference: 0.018 +/- 0.598 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.020 125.020 119.882 5.138 RESID 2 (V): HA 4.078 4.078 4.272 -0.194 RESID 2 (V): C 175.261 175.261 175.742 -0.481 RESID 2 (V): CA 61.049 61.049 60.618 0.431 RESID 2 (V): CB 32.667 32.667 34.309 -1.642 RESID 2 (V): H 8.590 8.590 8.305 0.285 RESID 3 (T): N 125.759 125.759 122.871 2.888 RESID 3 (T): HA 4.138 4.138 4.292 -0.154 RESID 3 (T): C 173.129 173.129 173.335 -0.206 RESID 3 (T): CA 62.804 62.804 62.542 0.262 RESID 3 (T): CB 69.547 69.547 69.775 -0.228 RESID 3 (T): H 7.778 7.778 8.339 -0.561 RESID 4 (Q): N 127.746 127.746 123.566 4.180 RESID 4 (Q): HA 4.739 4.739 4.603 0.136 RESID 4 (Q): C 176.754 176.754 175.398 1.356 RESID 4 (Q): CA 54.435 54.435 54.880 -0.445 RESID 4 (Q): CB 29.530 29.530 29.826 -0.296 RESID 4 (Q): H 8.975 8.975 8.520 0.455 RESID 5 (F): N 126.242 126.242 126.078 0.164 RESID 5 (F): HA 4.817 4.817 4.883 -0.066 RESID 5 (F): C 176.102 176.102 176.658 -0.556 RESID 5 (F): CA 58.528 58.528 55.875 2.653 RESID 5 (F): CB 40.520 40.520 40.417 0.103 RESID 5 (F): H 8.422 8.422 8.911 -0.489 RESID 6 (K): N 119.482 119.482 117.344 2.138 RESID 6 (K): HA 4.621 4.621 4.604 0.017 RESID 6 (K): C 176.994 176.994 175.897 1.097 RESID 6 (K): CA 56.015 56.015 55.802 0.213 RESID 6 (K): CB 34.132 34.132 35.407 -1.275 RESID 6 (K): H 9.822 9.822 9.629 0.193 RESID 7 (T): N 107.464 107.464 109.724 -2.260 RESID 7 (T): HA 4.597 4.597 4.647 -0.050 RESID 7 (T): C 173.921 173.921 174.519 -0.598 RESID 7 (T): CA 59.155 59.155 59.447 -0.292 RESID 7 (T): CB 72.660 72.660 72.470 0.190 RESID 7 (T): H 7.484 7.484 7.638 -0.154 RESID 8 (A): N 123.987 123.987 123.882 0.105 RESID 8 (A): HA 3.709 3.709 4.115 -0.406 RESID 8 (A): C 179.409 179.409 179.118 0.291 RESID 8 (A): CA 55.002 55.002 54.706 0.295 RESID 8 (A): CB 18.090 18.090 17.923 0.167 RESID 8 (A): H 9.031 9.031 8.923 0.108 RESID 9 (S): N 112.387 112.387 114.450 -2.063 RESID 9 (S): HA 4.127 4.127 4.056 0.071 RESID 9 (S): C 177.070 177.070 176.803 0.267 RESID 9 (S): CA 61.109 61.109 61.932 -0.823 RESID 9 (S): CB 62.226 62.226 62.207 0.019 RESID 9 (S): H 8.161 8.161 8.482 -0.321 RESID 10 (E): N 121.941 121.941 121.951 -0.010 RESID 10 (E): HA 3.851 3.851 3.754 0.097 RESID 10 (E): C 178.776 178.776 178.124 0.652 RESID 10 (E): CA 58.683 58.683 58.744 -0.061 RESID 10 (E): CB 31.004 31.004 29.024 1.980 RESID 10 (E): H 7.522 7.522 7.353 0.169 RESID 11 (F): N 120.541 120.541 119.863 0.678 RESID 11 (F): HA 2.846 2.846 3.356 -0.510 RESID 11 (F): C 174.944 174.944 176.869 -1.925 RESID 11 (F): CA 60.707 60.707 60.946 -0.239 RESID 11 (F): CB 37.738 37.738 38.855 -1.117 RESID 11 (F): H 6.624 6.624 7.155 -0.531 RESID 12 (D): N 117.847 117.847 118.794 -0.947 RESID 12 (D): HA 3.831 3.831 4.125 -0.294 RESID 12 (D): C 178.767 178.767 178.766 0.001 RESID 12 (D): CA 57.218 57.218 57.742 -0.524 RESID 12 (D): CB 40.299 40.299 40.220 0.079 RESID 12 (D): H 7.637 7.637 8.249 -0.612 RESID 13 (S): N 111.904 111.904 115.423 -3.519 RESID 13 (S): HA 4.034 4.034 4.130 -0.096 RESID 13 (S): C 176.341 176.341 176.459 -0.118 RESID 13 (S): CA 60.857 60.857 61.013 -0.156 RESID 13 (S): CB 63.144 63.144 63.086 0.058 RESID 13 (S): H 7.539 7.539 8.095 -0.556 RESID 14 (A): N 123.793 123.793 122.851 0.942 RESID 14 (A): HA 4.027 4.027 3.979 0.048 RESID 14 (A): C 180.358 180.358 179.561 0.797 RESID 14 (A): CA 54.840 54.840 54.304 0.536 RESID 14 (A): CB 18.826 18.826 18.300 0.526 RESID 14 (A): H 7.647 7.647 7.447 0.200 RESID 15 (I): N 106.782 106.782 118.724 -11.942 RESID 15 (I): HA 3.720 3.720 3.673 0.047 RESID 15 (I): C 176.012 176.012 177.796 -1.784 RESID 15 (I): CA 63.495 63.495 61.666 1.829 RESID 15 (I): CB 37.795 37.795 36.198 1.597 RESID 15 (I): H 7.146 7.146 7.607 -0.461 RESID 16 (A): N 122.248 122.248 119.058 3.190 RESID 16 (A): HA 4.031 4.031 4.259 -0.228 RESID 16 (A): C 177.072 177.072 176.875 0.197 RESID 16 (A): CA 51.750 51.750 51.750 -0.000 RESID 16 (A): CB 18.370 18.370 18.344 0.026 RESID 16 (A): H 6.627 6.627 7.323 -0.696 RESID 17 (Q): N 115.254 115.254 118.461 -3.207 RESID 17 (Q): HA 4.219 4.219 4.276 -0.057 RESID 17 (Q): CA 55.898 55.898 54.984 0.914 RESID 17 (Q): CB 33.964 33.964 30.366 3.598 RESID 17 (Q): H 7.136 7.136 7.326 -0.190 RESID 18 (D): N 122.840 122.840 121.336 1.504 RESID 18 (D): HA 4.532 4.532 4.583 -0.051 RESID 18 (D): C 175.348 175.348 175.550 -0.202 RESID 18 (D): CA 53.510 53.510 54.308 -0.798 RESID 18 (D): CB 39.050 39.050 39.455 -0.404 RESID 18 (D): H 8.644 8.644 8.610 0.034 RESID 19 (K): N 118.503 118.503 115.151 3.352 RESID 19 (K): HA 4.383 4.383 4.561 -0.178 RESID 19 (K): C 173.289 173.289 174.772 -1.483 RESID 19 (K): CA 54.721 54.721 53.706 1.015 RESID 19 (K): CB 34.216 34.216 35.276 -1.060 RESID 19 (K): H 7.939 7.939 7.525 0.414 RESID 20 (L): N 120.813 120.813 123.823 -3.010 RESID 20 (L): HA 4.709 4.709 4.966 -0.257 RESID 20 (L): C 174.429 174.429 175.585 -1.156 RESID 20 (L): CA 55.787 55.787 54.445 1.342 RESID 20 (L): CB 41.561 41.561 41.677 -0.116 RESID 20 (L): H 8.625 8.625 8.814 -0.189 RESID 21 (V): N 128.813 128.813 128.495 0.318 RESID 21 (V): HA 4.265 4.265 4.324 -0.059 RESID 21 (V): C 174.618 174.618 175.096 -0.478 RESID 21 (V): CA 61.583 61.583 61.671 -0.088 RESID 21 (V): CB 34.577 34.577 32.414 2.163 RESID 21 (V): H 9.251 9.251 9.183 0.068 RESID 22 (V): N 130.243 130.243 129.843 0.400 RESID 22 (V): HA 4.263 4.263 4.254 0.009 RESID 22 (V): C 174.802 174.802 174.727 0.075 RESID 22 (V): CA 61.642 61.642 61.735 -0.093 RESID 22 (V): CB 32.824 32.824 31.984 0.840 RESID 22 (V): H 8.969 8.969 9.026 -0.057 RESID 23 (V): N 125.526 125.526 128.582 -3.056 RESID 23 (V): HA 4.652 4.652 4.740 -0.088 RESID 23 (V): C 174.086 174.086 174.943 -0.857 RESID 23 (V): CA 61.783 61.783 61.090 0.693 RESID 23 (V): CB 34.424 34.424 33.135 1.289 RESID 23 (V): H 9.555 9.555 9.006 0.549 RESID 24 (A): N 130.468 130.468 131.067 -0.599 RESID 24 (A): HA 5.003 5.003 4.920 0.083 RESID 24 (A): C 175.093 175.093 176.044 -0.951 RESID 24 (A): CA 51.109 51.109 51.012 0.097 RESID 24 (A): CB 19.543 19.543 19.454 0.089 RESID 24 (A): H 9.004 9.004 9.441 -0.437 RESID 25 (F): N 124.289 124.289 126.317 -2.028 RESID 25 (F): HA 5.019 5.019 5.645 -0.626 RESID 25 (F): C 174.794 174.794 174.854 -0.060 RESID 25 (F): CA 57.620 57.620 55.985 1.635 RESID 25 (F): CB 39.765 39.765 41.266 -1.501 RESID 25 (F): H 9.455 9.455 9.253 0.202 RESID 26 (Y): N 120.967 120.967 120.839 0.128 RESID 26 (Y): HA 5.351 5.351 4.866 0.485 RESID 26 (Y): C 171.352 171.352 172.277 -0.925 RESID 26 (Y): CA 54.831 54.831 55.948 -1.117 RESID 26 (Y): CB 42.934 42.934 40.409 2.525 RESID 26 (Y): H 8.908 8.908 8.488 0.420 RESID 27 (A): N 119.133 119.133 120.938 -1.805 RESID 27 (A): HA 4.559 4.559 4.530 0.029 RESID 27 (A): C 179.092 179.092 177.448 1.644 RESID 27 (A): CA 50.154 50.154 50.167 -0.013 RESID 27 (A): CB 21.950 21.950 19.721 2.229 RESID 27 (A): H 6.962 6.962 8.410 -1.448 RESID 28 (T): N 116.784 116.784 120.146 -3.362 RESID 28 (T): HA 3.867 3.867 4.062 -0.195 RESID 28 (T): C 174.957 174.957 174.991 -0.034 RESID 28 (T): CA 64.820 64.820 64.855 -0.035 RESID 28 (T): CB 69.197 69.197 68.866 0.331 RESID 28 (T): H 10.053 10.053 8.663 1.390 RESID 29 (W): N 114.763 114.763 117.579 -2.816 RESID 29 (W): HA 4.522 4.522 4.684 -0.162 RESID 29 (W): C 175.478 175.478 175.574 -0.096 RESID 29 (W): CA 53.505 53.505 55.705 -2.200 RESID 29 (W): CB 29.344 29.344 28.765 0.579 RESID 29 (W): H 6.495 6.495 7.224 -0.729 RESID 30 (C): N 122.729 122.729 121.446 1.283 RESID 30 (C): HA 4.491 4.491 4.730 -0.239 RESID 30 (C): CA 58.502 58.502 58.584 -0.082 RESID 30 (C): CB 27.648 27.648 30.076 -2.428 RESID 30 (C): H 6.484 6.484 7.395 -0.911 RESID 33 (C): HA 3.960 3.960 4.278 -0.318 RESID 33 (C): C 176.605 176.605 175.772 0.833 RESID 33 (C): CA 63.563 63.563 61.231 2.332 RESID 33 (C): CB 28.227 28.227 27.509 0.718 RESID 34 (K): N 120.638 120.638 120.832 -0.194 RESID 34 (K): HA 3.922 3.922 3.983 -0.061 RESID 34 (K): C 178.623 178.623 177.009 1.614 RESID 34 (K): CA 59.122 59.122 58.074 1.048 RESID 34 (K): CB 32.187 32.187 30.966 1.221 RESID 34 (K): H 7.828 7.828 7.584 0.244 RESID 35 (M): N 115.754 115.754 118.988 -3.234 RESID 35 (M): HA 4.230 4.230 4.325 -0.095 RESID 35 (M): C 177.927 177.927 177.542 0.385 RESID 35 (M): CA 56.931 56.931 56.765 0.166 RESID 35 (M): CB 32.038 32.038 33.102 -1.064 RESID 35 (M): H 7.612 7.612 7.374 0.238 RESID 36 (I): N 114.905 114.905 119.384 -4.479 RESID 36 (I): HA 4.252 4.252 3.823 0.429 RESID 36 (I): C 176.681 176.681 177.131 -0.450 RESID 36 (I): CA 60.143 60.143 61.849 -1.706 RESID 36 (I): CB 38.885 38.885 37.152 1.733 RESID 36 (I): H 7.399 7.399 7.447 -0.048 RESID 37 (A): N 125.154 125.154 123.644 1.510 RESID 37 (A): HA 4.079 4.079 3.893 0.186 RESID 37 (A): CA 57.071 57.071 56.768 0.303 RESID 37 (A): CB 15.458 15.458 15.944 -0.486 RESID 37 (A): H 7.587 7.587 7.474 0.113 RESID 38 (P): HA 4.239 4.239 4.329 -0.090 RESID 38 (P): C 179.456 179.456 178.232 1.224 RESID 38 (P): CA 65.187 65.187 65.197 -0.010 RESID 38 (P): CB 30.763 30.763 31.502 -0.739 RESID 39 (M): N 117.231 117.231 118.638 -1.407 RESID 39 (M): HA 3.854 3.854 4.209 -0.355 RESID 39 (M): C 177.388 177.388 178.162 -0.774 RESID 39 (M): CA 57.916 57.916 58.167 -0.251 RESID 39 (M): CB 32.238 32.238 31.991 0.247 RESID 39 (M): H 7.051 7.051 7.613 -0.562 RESID 40 (I): N 117.419 117.419 119.228 -1.809 RESID 40 (I): HA 3.675 3.675 4.014 -0.339 RESID 40 (I): C 177.699 177.699 177.103 0.596 RESID 40 (I): CA 63.669 63.669 65.140 -1.471 RESID 40 (I): CB 35.771 35.771 38.189 -2.418 RESID 40 (I): H 7.825 7.825 7.698 0.127 RESID 41 (E): N 119.014 119.014 120.289 -1.275 RESID 41 (E): HA 3.586 3.586 3.661 -0.075 RESID 41 (E): C 180.065 180.065 178.138 1.927 RESID 41 (E): CA 59.407 59.407 58.933 0.474 RESID 41 (E): CB 28.474 28.474 29.281 -0.807 RESID 41 (E): H 7.475 7.475 7.610 -0.135 RESID 42 (K): N 120.988 120.988 118.232 2.756 RESID 42 (K): HA 3.917 3.917 3.951 -0.034 RESID 42 (K): C 179.895 179.895 178.788 1.107 RESID 42 (K): CA 59.034 59.034 58.719 0.314 RESID 42 (K): CB 30.845 30.845 32.418 -1.573 RESID 42 (K): H 7.402 7.402 7.755 -0.353 RESID 43 (F): N 118.946 118.946 118.857 0.089 RESID 43 (F): HA 3.164 3.164 3.877 -0.713 RESID 43 (F): C 177.806 177.806 176.450 1.356 RESID 43 (F): CA 60.022 60.022 60.041 -0.019 RESID 43 (F): CB 37.420 37.420 38.076 -0.656 RESID 43 (F): H 8.270 8.270 7.687 0.583 RESID 44 (S): N 116.035 116.035 113.682 2.353 RESID 44 (S): HA 2.873 2.873 4.271 -1.398 RESID 44 (S): C 175.522 175.522 175.781 -0.259 RESID 44 (S): CA 60.173 60.173 59.163 1.010 RESID 44 (S): CB 61.911 61.911 62.821 -0.910 RESID 44 (S): H 7.763 7.763 6.761 1.002 RESID 45 (E): N 120.563 120.563 121.892 -1.329 RESID 45 (E): HA 4.059 4.059 3.919 0.140 RESID 45 (E): C 177.798 177.798 178.090 -0.292 RESID 45 (E): CA 57.303 57.303 58.722 -1.419 RESID 45 (E): CB 29.637 29.637 29.515 0.122 RESID 45 (E): H 6.888 6.888 7.413 -0.525 RESID 46 (Q): N 118.400 118.400 116.669 1.731 RESID 46 (Q): HA 3.927 3.927 4.217 -0.290 RESID 46 (Q): C 175.422 175.422 176.241 -0.819 RESID 46 (Q): CA 57.033 57.033 57.644 -0.611 RESID 46 (Q): CB 29.690 29.690 30.455 -0.765 RESID 46 (Q): H 7.451 7.451 7.495 -0.044 RESID 47 (Y): N 115.979 115.979 115.048 0.931 RESID 47 (Y): HA 4.983 4.983 5.112 -0.129 RESID 47 (Y): CA 56.084 56.084 53.630 2.454 RESID 47 (Y): CB 38.074 38.074 38.236 -0.162 RESID 47 (Y): H 7.433 7.433 7.444 -0.011 RESID 48 (P): HA 4.711 4.711 4.592 0.119 RESID 48 (P): C 177.453 177.453 177.285 0.168 RESID 48 (P): CA 64.294 64.294 64.059 0.235 RESID 48 (P): CB 31.870 31.870 32.083 -0.213 RESID 49 (Q): N 119.035 119.035 116.711 2.324 RESID 49 (Q): HA 4.360 4.360 4.256 0.104 RESID 49 (Q): C 174.990 174.990 175.738 -0.748 RESID 49 (Q): CA 56.460 56.460 56.846 -0.386 RESID 49 (Q): CB 27.779 27.779 27.840 -0.061 RESID 49 (Q): H 9.617 9.617 8.440 1.177 RESID 50 (A): N 127.008 127.008 121.078 5.930 RESID 50 (A): HA 5.047 5.047 4.630 0.417 RESID 50 (A): C 175.173 175.173 176.252 -1.079 RESID 50 (A): CA 50.049 50.049 50.536 -0.487 RESID 50 (A): CB 22.166 22.166 21.491 0.675 RESID 50 (A): H 8.170 8.170 7.480 0.690 RESID 51 (D): N 120.039 120.039 121.107 -1.068 RESID 51 (D): HA 5.105 5.105 4.417 0.688 RESID 51 (D): C 174.707 174.707 174.958 -0.251 RESID 51 (D): CA 53.004 53.004 53.690 -0.686 RESID 51 (D): CB 44.273 44.273 43.072 1.201 RESID 51 (D): H 8.411 8.411 8.448 -0.037 RESID 52 (F): N 120.670 120.670 120.810 -0.140 RESID 52 (F): HA 5.179 5.179 5.197 -0.018 RESID 52 (F): C 174.633 174.633 174.027 0.606 RESID 52 (F): CA 56.712 56.712 55.427 1.285 RESID 52 (F): CB 41.874 41.874 39.046 2.828 RESID 52 (F): H 8.943 8.943 7.176 1.767 RESID 53 (Y): N 120.949 120.949 122.652 -1.703 RESID 53 (Y): HA 5.477 5.477 5.315 0.162 RESID 53 (Y): C 174.507 174.507 174.952 -0.445 RESID 53 (Y): CA 55.713 55.713 56.649 -0.936 RESID 53 (Y): CB 45.842 45.842 42.855 2.987 RESID 53 (Y): H 9.336 9.336 8.837 0.499 RESID 54 (K): N 115.771 115.771 119.815 -4.044 RESID 54 (K): HA 5.499 5.499 5.537 -0.038 RESID 54 (K): C 173.200 173.200 174.100 -0.900 RESID 54 (K): CA 53.495 53.495 54.862 -1.367 RESID 54 (K): CB 35.956 35.956 37.752 -1.796 RESID 54 (K): H 8.451 8.451 8.969 -0.518 RESID 55 (L): N 123.037 123.037 120.143 2.894 RESID 55 (L): HA 4.471 4.471 4.500 -0.029 RESID 55 (L): C 172.053 172.053 172.941 -0.888 RESID 55 (L): CA 55.386 55.386 54.464 0.922 RESID 55 (L): CB 45.813 45.813 45.965 -0.152 RESID 55 (L): H 8.783 8.783 8.854 -0.071 RESID 56 (D): N 126.250 126.250 124.819 1.431 RESID 56 (D): HA 4.157 4.157 4.822 -0.665 RESID 56 (D): C 178.219 178.219 177.700 0.519 RESID 56 (D): CA 52.242 52.242 54.430 -2.188 RESID 56 (D): CB 40.748 40.748 41.439 -0.691 RESID 56 (D): H 8.580 8.580 8.486 0.094 RESID 57 (V): N 123.015 123.015 120.348 2.667 RESID 57 (V): HA 3.416 3.416 3.979 -0.563 RESID 57 (V): C 175.672 175.672 176.488 -0.816 RESID 57 (V): CA 64.696 64.696 64.705 -0.009 RESID 57 (V): CB 31.003 31.003 31.930 -0.927 RESID 57 (V): H 8.767 8.767 8.551 0.216 RESID 58 (D): N 118.536 118.536 118.537 -0.001 RESID 58 (D): HA 4.695 4.695 4.692 0.003 RESID 58 (D): C 177.541 177.541 177.256 0.285 RESID 58 (D): CA 56.159 56.159 57.056 -0.897 RESID 58 (D): CB 40.470 40.470 41.033 -0.563 RESID 58 (D): H 8.653 8.653 8.243 0.410 RESID 59 (E): N 119.610 119.610 117.889 1.721 RESID 59 (E): HA 4.353 4.353 4.374 -0.021 RESID 59 (E): C 177.106 177.106 177.142 -0.036 RESID 59 (E): CA 57.369 57.369 57.365 0.004 RESID 59 (E): CB 31.700 31.700 31.366 0.335 RESID 59 (E): H 7.596 7.596 7.698 -0.102 RESID 60 (L): N 121.513 121.513 121.565 -0.052 RESID 60 (L): HA 4.912 4.912 4.753 0.159 RESID 60 (L): C 177.050 177.050 176.703 0.347 RESID 60 (L): CA 52.364 52.364 52.992 -0.628 RESID 60 (L): CB 41.622 41.622 39.818 1.804 RESID 60 (L): H 7.689 7.689 8.413 -0.724 RESID 61 (G): N 111.170 111.170 110.055 1.115 RESID 61 (G): C 176.313 176.313 175.640 0.673 RESID 61 (G): CA 48.223 48.223 47.230 0.993 RESID 61 (G): H 8.218 8.218 8.484 -0.266 RESID 62 (D): N 119.711 119.711 120.256 -0.545 RESID 62 (D): HA 4.318 4.318 4.394 -0.076 RESID 62 (D): C 178.935 178.935 177.941 0.994 RESID 62 (D): CA 56.679 56.679 56.635 0.044 RESID 62 (D): CB 39.263 39.263 40.573 -1.310 RESID 62 (D): H 9.141 9.141 8.569 0.572 RESID 63 (V): N 120.511 120.511 119.713 0.798 RESID 63 (V): HA 3.323 3.323 3.639 -0.316 RESID 63 (V): C 179.266 179.266 177.590 1.676 RESID 63 (V): CA 65.394 65.394 66.341 -0.947 RESID 63 (V): CB 31.292 31.292 31.624 -0.332 RESID 63 (V): H 7.275 7.275 7.715 -0.440 RESID 64 (A): N 122.711 122.711 120.749 1.962 RESID 64 (A): HA 3.790 3.790 4.012 -0.222 RESID 64 (A): C 178.540 178.540 179.877 -1.337 RESID 64 (A): CA 55.885 55.885 55.468 0.417 RESID 64 (A): CB 17.817 17.817 18.397 -0.580 RESID 64 (A): H 7.264 7.264 7.798 -0.534 RESID 65 (Q): N 117.988 117.988 116.197 1.791 RESID 65 (Q): HA 4.057 4.057 4.149 -0.092 RESID 65 (Q): C 180.544 180.544 178.354 2.190 RESID 65 (Q): CA 59.009 59.009 57.215 1.794 RESID 65 (Q): CB 28.301 28.301 28.646 -0.345 RESID 65 (Q): H 8.344 8.344 7.813 0.531 RESID 66 (K): N 120.050 120.050 119.264 0.786 RESID 66 (K): HA 4.054 4.054 4.031 0.023 RESID 66 (K): C 176.954 176.954 177.310 -0.356 RESID 66 (K): CA 58.817 58.817 58.236 0.581 RESID 66 (K): CB 32.179 32.179 31.877 0.302 RESID 66 (K): H 7.971 7.971 7.873 0.098 RESID 67 (N): N 114.553 114.553 113.949 0.604 RESID 67 (N): HA 4.776 4.776 4.520 0.256 RESID 67 (N): C 171.614 171.614 174.372 -2.758 RESID 67 (N): CA 54.080 54.080 53.083 0.997 RESID 67 (N): CB 40.109 40.109 39.250 0.859 RESID 67 (N): H 7.064 7.064 7.340 -0.276 RESID 68 (E): N 114.491 114.491 114.127 0.364 RESID 68 (E): HA 3.741 3.741 3.923 -0.182 RESID 68 (E): C 175.660 175.660 174.002 1.658 RESID 68 (E): CA 57.006 57.006 56.978 0.028 RESID 68 (E): CB 26.972 26.972 27.964 -0.992 RESID 68 (E): H 7.755 7.755 7.663 0.092 RESID 69 (V): N 120.375 120.375 118.656 1.719 RESID 69 (V): HA 3.904 3.904 4.379 -0.475 RESID 69 (V): C 175.415 175.415 174.292 1.123 RESID 69 (V): CA 62.870 62.870 61.038 1.832 RESID 69 (V): CB 30.914 30.914 31.752 -0.838 RESID 69 (V): H 7.787 7.787 7.887 -0.100 RESID 70 (S): N 121.558 121.558 123.783 -2.225 RESID 70 (S): HA 4.488 4.488 4.592 -0.104 RESID 70 (S): C 172.616 172.616 173.826 -1.210 RESID 70 (S): CA 57.728 57.728 58.763 -1.035 RESID 70 (S): CB 64.713 64.713 64.456 0.257 RESID 70 (S): H 8.565 8.565 8.578 -0.013 RESID 71 (A): N 125.848 125.848 124.937 0.911 RESID 71 (A): HA 4.579 4.579 4.688 -0.109 RESID 71 (A): C 175.531 175.531 175.795 -0.264 RESID 71 (A): CA 51.492 51.492 51.514 -0.022 RESID 71 (A): CB 21.362 21.362 20.685 0.677 RESID 71 (A): H 7.861 7.861 7.934 -0.073 RESID 72 (M): N 118.991 118.991 121.531 -2.540 RESID 72 (M): HA 4.879 4.879 4.926 -0.047 RESID 72 (M): CA 51.907 51.907 52.593 -0.686 RESID 72 (M): CB 35.595 35.595 35.050 0.545 RESID 72 (M): H 8.553 8.553 8.551 0.002 RESID 73 (P): HA 5.006 5.006 4.860 0.146 RESID 73 (P): C 176.015 176.015 175.983 0.032 RESID 73 (P): CA 63.029 63.029 62.227 0.802 RESID 73 (P): CB 34.365 34.365 32.955 1.410 RESID 74 (T): N 114.577 114.577 115.042 -0.465 RESID 74 (T): HA 5.013 5.013 5.033 -0.020 RESID 74 (T): C 171.538 171.538 173.195 -1.657 RESID 74 (T): CA 63.556 63.556 62.422 1.134 RESID 74 (T): CB 73.238 73.238 72.627 0.611 RESID 74 (T): H 7.772 7.772 9.220 -1.448 RESID 75 (L): N 131.086 131.086 126.229 4.857 RESID 75 (L): HA 5.486 5.486 5.393 0.093 RESID 75 (L): C 174.827 174.827 175.371 -0.544 RESID 75 (L): CA 53.322 53.322 54.238 -0.916 RESID 75 (L): CB 44.149 44.149 43.920 0.229 RESID 75 (L): H 9.517 9.517 9.264 0.253 RESID 76 (L): N 123.573 123.573 124.989 -1.416 RESID 76 (L): HA 4.903 4.903 4.814 0.089 RESID 76 (L): C 174.229 174.229 175.040 -0.811 RESID 76 (L): CA 53.487 53.487 53.832 -0.345 RESID 76 (L): CB 46.070 46.070 45.137 0.933 RESID 76 (L): H 9.214 9.214 9.182 0.032 RESID 77 (L): N 123.032 123.032 125.912 -2.880 RESID 77 (L): HA 5.248 5.248 5.592 -0.344 RESID 77 (L): C 174.961 174.961 175.879 -0.918 RESID 77 (L): CA 54.729 54.729 53.376 1.353 RESID 77 (L): CB 42.691 42.691 42.724 -0.033 RESID 77 (L): H 8.189 8.189 9.129 -0.940 RESID 78 (F): N 121.929 121.929 122.535 -0.606 RESID 78 (F): HA 5.397 5.397 4.808 0.589 RESID 78 (F): C 174.427 174.427 174.311 0.116 RESID 78 (F): CA 56.381 56.381 57.004 -0.623 RESID 78 (F): CB 44.318 44.318 44.082 0.236 RESID 78 (F): H 9.748 9.748 9.260 0.488 RESID 79 (K): N 117.221 117.221 121.304 -4.083 RESID 79 (K): HA 4.813 4.813 5.206 -0.393 RESID 79 (K): C 177.709 177.709 176.196 1.513 RESID 79 (K): CA 57.422 57.422 54.447 2.975 RESID 79 (K): CB 36.270 36.270 34.392 1.878 RESID 79 (K): H 8.741 8.741 9.232 -0.491 RESID 80 (N): N 125.563 125.563 126.447 -0.884 RESID 80 (N): HA 4.305 4.305 4.500 -0.195 RESID 80 (N): C 175.395 175.395 175.394 0.001 RESID 80 (N): CA 54.469 54.469 53.827 0.642 RESID 80 (N): CB 37.671 37.671 37.194 0.478 RESID 80 (N): H 8.890 8.890 8.845 0.045 RESID 81 (G): N 102.976 102.976 103.348 -0.372 RESID 81 (G): C 173.223 173.223 174.092 -0.869 RESID 81 (G): CA 45.645 45.645 45.614 0.031 RESID 81 (G): H 8.640 8.640 8.541 0.099 RESID 82 (K): N 119.280 119.280 119.098 0.182 RESID 82 (K): HA 4.723 4.723 4.671 0.052 RESID 82 (K): C 174.897 174.897 175.043 -0.146 RESID 82 (K): CA 54.355 54.355 54.150 0.205 RESID 82 (K): CB 35.327 35.327 36.006 -0.679 RESID 82 (K): H 7.583 7.583 7.612 -0.029 RESID 83 (E): N 125.460 125.460 119.933 5.527 RESID 83 (E): HA 3.859 3.859 3.663 0.196 RESID 83 (E): C 177.249 177.249 177.165 0.084 RESID 83 (E): CA 56.959 56.959 57.462 -0.502 RESID 83 (E): CB 30.512 30.512 30.154 0.358 RESID 83 (E): H 8.818 8.818 8.643 0.175 RESID 84 (V): N 121.989 121.989 114.530 7.459 RESID 84 (V): HA 4.422 4.422 4.373 0.049 RESID 84 (V): C 175.625 175.625 174.978 0.647 RESID 84 (V): CA 61.083 61.083 61.890 -0.807 RESID 84 (V): CB 33.091 33.091 34.310 -1.220 RESID 84 (V): H 9.281 9.281 8.077 1.204 RESID 85 (A): N 121.284 121.284 122.537 -1.253 RESID 85 (A): HA 4.399 4.399 4.610 -0.211 RESID 85 (A): C 173.805 173.805 174.532 -0.727 RESID 85 (A): CA 52.656 52.656 52.127 0.529 RESID 85 (A): CB 21.987 21.987 21.207 0.780 RESID 85 (A): H 7.564 7.564 7.439 0.125 RESID 86 (K): N 119.558 119.558 120.101 -0.543 RESID 86 (K): HA 4.946 4.946 5.370 -0.424 RESID 86 (K): C 174.999 174.999 174.656 0.343 RESID 86 (K): CA 55.339 55.339 55.084 0.255 RESID 86 (K): CB 35.605 35.605 35.814 -0.209 RESID 86 (K): H 8.000 8.000 8.170 -0.170 RESID 87 (V): N 126.118 126.118 123.687 2.431 RESID 87 (V): HA 4.703 4.703 4.380 0.323 RESID 87 (V): C 174.516 174.516 175.267 -0.751 RESID 87 (V): CA 61.379 61.379 61.354 0.025 RESID 87 (V): CB 34.187 34.187 35.046 -0.859 RESID 87 (V): H 9.198 9.198 9.143 0.055 RESID 88 (V): N 128.549 128.549 123.037 5.512 RESID 88 (V): HA 4.454 4.454 4.428 0.026 RESID 88 (V): C 176.142 176.142 175.922 0.220 RESID 88 (V): CA 61.982 61.982 60.242 1.740 RESID 88 (V): CB 32.641 32.641 29.576 3.065 RESID 88 (V): H 9.031 9.031 8.659 0.372 RESID 89 (G): N 114.516 114.516 109.990 4.526 RESID 89 (G): C 173.063 173.063 172.691 0.372 RESID 89 (G): CA 43.506 43.506 45.412 -1.906 RESID 89 (G): H 8.379 8.379 7.648 0.731 RESID 90 (A): N 122.292 122.292 123.471 -1.179 RESID 90 (A): HA 4.195 4.195 4.159 0.036 RESID 90 (A): C 174.897 174.897 176.386 -1.489 RESID 90 (A): CA 50.439 50.439 52.616 -2.177 RESID 90 (A): CB 17.881 17.881 19.034 -1.153 RESID 90 (A): H 8.592 8.592 8.507 0.085 RESID 91 (N): N 120.220 120.220 123.842 -3.622 RESID 91 (N): HA 5.111 5.111 4.961 0.150 RESID 91 (N): CA 50.012 50.012 49.581 0.431 RESID 91 (N): CB 38.978 38.978 39.389 -0.410 RESID 91 (N): H 7.386 7.386 8.621 -1.235 RESID 92 (P): HA 4.028 4.028 4.082 -0.054 RESID 92 (P): CA 62.097 62.097 66.549 -4.452 RESID 93 (A): HA 4.095 4.095 4.156 -0.061 RESID 93 (A): C 180.205 180.205 179.386 0.819 RESID 93 (A): CA 55.166 55.166 54.619 0.547 RESID 93 (A): CB 17.981 17.981 17.872 0.109 RESID 94 (A): N 120.499 120.499 122.315 -1.816 RESID 94 (A): HA 4.061 4.061 4.122 -0.061 RESID 94 (A): C 180.917 180.917 179.860 1.057 RESID 94 (A): CA 54.260 54.260 54.664 -0.404 RESID 94 (A): CB 18.798 18.798 18.533 0.265 RESID 94 (A): H 7.223 7.223 8.378 -1.155 RESID 95 (I): N 119.397 119.397 118.324 1.073 RESID 95 (I): HA 3.352 3.352 3.769 -0.417 RESID 95 (I): C 176.217 176.217 177.945 -1.728 RESID 95 (I): CA 65.953 65.953 63.574 2.379 RESID 95 (I): CB 38.380 38.380 36.800 1.580 RESID 95 (I): H 7.772 7.772 8.807 -1.035 RESID 96 (K): N 118.919 118.919 119.966 -1.047 RESID 96 (K): HA 3.017 3.017 4.447 -1.430 RESID 96 (K): C 177.824 177.824 179.827 -2.003 RESID 96 (K): CA 60.626 60.626 58.710 1.916 RESID 96 (K): CB 32.165 32.165 31.973 0.192 RESID 96 (K): H 8.112 8.112 7.509 0.603 RESID 97 (Q): N 115.480 115.480 119.031 -3.551 RESID 97 (Q): HA 3.852 3.852 4.090 -0.238 RESID 97 (Q): C 178.014 178.014 177.934 0.080 RESID 97 (Q): CA 58.583 58.583 58.498 0.085 RESID 97 (Q): CB 28.344 28.344 28.777 -0.433 RESID 97 (Q): H 7.686 7.686 8.355 -0.669 RESID 98 (A): N 120.911 120.911 123.310 -2.399 RESID 98 (A): HA 3.930 3.930 4.011 -0.081 RESID 98 (A): C 179.544 179.544 180.099 -0.555 RESID 98 (A): CA 54.749 54.749 55.123 -0.374 RESID 98 (A): CB 17.915 17.915 18.082 -0.167 RESID 98 (A): H 7.446 7.446 7.667 -0.221 RESID 99 (I): N 117.780 117.780 118.736 -0.956 RESID 99 (I): HA 3.047 3.047 3.940 -0.893 RESID 99 (I): C 177.087 177.087 178.275 -1.188 RESID 99 (I): CA 65.459 65.459 62.563 2.896 RESID 99 (I): CB 38.132 38.132 35.746 2.386 RESID 99 (I): H 7.735 7.735 8.343 -0.608 RESID 100 (A): N 119.516 119.516 121.178 -1.662 RESID 100 (A): C 180.431 180.431 178.295 2.136 RESID 100 (A): CA 55.245 55.245 53.858 1.387 RESID 100 (A): CB 18.293 18.293 18.296 -0.003 RESID 100 (A): H 8.214 8.214 7.342 0.872 RESID 101 (A): N 115.674 115.674 121.739 -6.065 RESID 101 (A): HA 4.070 4.070 4.120 -0.050 RESID 101 (A): C 178.213 178.213 178.853 -0.640 RESID 101 (A): CA 53.884 53.884 53.473 0.411 RESID 101 (A): CB 19.043 19.043 19.585 -0.542 RESID 101 (A): H 7.619 7.619 8.242 -0.623 RESID 102 (N): N 115.986 115.986 115.089 0.897 RESID 102 (N): HA 4.784 4.784 4.654 0.130 RESID 102 (N): C 172.740 172.740 175.902 -3.162 RESID 102 (N): CA 54.300 54.300 53.587 0.714 RESID 102 (N): CB 42.889 42.889 38.756 4.133 RESID 102 (N): H 7.116 7.116 8.201 -1.085 N HA C CA CB H RESID 3 (T): 2.888 -0.154 -0.206 0.262 -0.228 -0.561 RESID 4 (Q): 4.180 0.136 1.356 -0.445 -0.296 0.455 RESID 5 (F): 0.164 -0.066 -0.556 2.653 0.103 -0.489 RESID 6 (K): 2.138 0.017 1.097 0.213 -1.275 0.193 RESID 7 (T): -2.260 -0.050 -0.598 -0.292 0.190 -0.154 RESID 8 (A): 0.105 -0.406 0.291 0.295 0.167 0.108 RESID 9 (S): -2.063 0.071 0.267 -0.823 0.019 -0.321 RESID 10 (E): -0.010 0.097 0.652 -0.061 1.980 0.169 RESID 11 (F): 0.678 -0.510 -1.925 -0.239 -1.117 -0.531 RESID 12 (D): -0.947 -0.294 0.001 -0.524 0.079 -0.612 RESID 13 (S): -3.519 -0.096 -0.118 -0.156 0.058 -0.556 RESID 14 (A): 0.942 0.048 0.797 0.536 0.526 0.200 RESID 15 (I): -11.942 0.047 -1.784 1.829 1.597 -0.461 RESID 16 (A): 3.190 -0.228 0.197 -0.000 0.026 -0.696 RESID 17 (Q): -3.207 -0.057 ----- 0.914 3.598 -0.190 RESID 18 (D): 1.504 -0.051 -0.202 -0.798 -0.404 0.034 RESID 19 (K): 3.352 -0.178 -1.483 1.015 -1.060 0.414 RESID 20 (L): -3.010 -0.257 -1.156 1.342 -0.116 -0.189 RESID 21 (V): 0.318 -0.059 -0.478 -0.088 2.163 0.068 RESID 22 (V): 0.400 0.009 0.075 -0.093 0.840 -0.057 RESID 23 (V): -3.056 -0.088 -0.857 0.693 1.289 0.549 RESID 24 (A): -0.599 0.083 -0.951 0.097 0.089 -0.437 RESID 25 (F): -2.028 -0.626 -0.060 1.635 -1.501 0.202 RESID 26 (Y): 0.128 0.485 -0.925 -1.117 2.525 0.420 RESID 27 (A): -1.805 0.029 1.644 -0.013 2.229 -1.448 RESID 28 (T): -3.362 -0.195 -0.034 -0.035 0.331 1.390 RESID 29 (W): -2.816 -0.162 -0.096 -2.200 0.579 -0.729 RESID 30 (C): 1.283 -0.239 ----- -0.082 -2.428 -0.911 RESID 33 (C): ----- -0.318 0.833 2.332 0.718 ----- RESID 34 (K): -0.194 -0.061 1.614 1.048 1.221 0.244 RESID 35 (M): -3.234 -0.095 0.385 0.166 -1.064 0.238 RESID 36 (I): -4.479 0.429 -0.450 -1.706 1.733 -0.048 RESID 37 (A): 1.510 0.186 ----- 0.303 -0.486 0.113 RESID 38 (P): ----- -0.090 1.224 -0.010 -0.739 ----- RESID 39 (M): -1.407 -0.355 -0.774 -0.251 0.247 -0.562 RESID 40 (I): -1.809 -0.339 0.596 -1.471 -2.418 0.127 RESID 41 (E): -1.275 -0.075 1.927 0.474 -0.807 -0.135 RESID 42 (K): 2.756 -0.034 1.107 0.314 -1.573 -0.353 RESID 43 (F): 0.089 -0.713 1.356 -0.019 -0.656 0.583 RESID 44 (S): 2.353 -1.398 -0.259 1.010 -0.910 1.002 RESID 45 (E): -1.329 0.140 -0.292 -1.419 0.122 -0.525 RESID 46 (Q): 1.731 -0.290 -0.819 -0.611 -0.765 -0.044 RESID 47 (Y): 0.931 -0.129 ----- 2.454 -0.162 -0.011 RESID 48 (P): ----- 0.119 0.168 0.235 -0.213 ----- RESID 49 (Q): 2.324 0.104 -0.748 -0.386 -0.061 1.177 RESID 50 (A): 5.930 0.417 -1.079 -0.487 0.675 0.690 RESID 51 (D): -1.068 0.688 -0.251 -0.686 1.201 -0.037 RESID 52 (F): -0.140 -0.018 0.606 1.285 2.828 1.767 RESID 53 (Y): -1.703 0.162 -0.445 -0.936 2.987 0.499 RESID 54 (K): -4.044 -0.038 -0.900 -1.367 -1.796 -0.518 RESID 55 (L): 2.894 -0.029 -0.888 0.922 -0.152 -0.071 RESID 56 (D): 1.431 -0.665 0.519 -2.188 -0.691 0.094 RESID 57 (V): 2.667 -0.563 -0.816 -0.009 -0.927 0.216 RESID 58 (D): -0.001 0.003 0.285 -0.897 -0.563 0.410 RESID 59 (E): 1.721 -0.021 -0.036 0.004 0.335 -0.102 RESID 60 (L): -0.052 0.159 0.347 -0.628 1.804 -0.724 RESID 61 (G): 1.115 ----- 0.673 0.993 ----- -0.266 RESID 62 (D): -0.545 -0.076 0.994 0.044 -1.310 0.572 RESID 63 (V): 0.798 -0.316 1.676 -0.947 -0.332 -0.440 RESID 64 (A): 1.962 -0.222 -1.337 0.417 -0.580 -0.534 RESID 65 (Q): 1.791 -0.092 2.190 1.794 -0.345 0.531 RESID 66 (K): 0.786 0.023 -0.356 0.581 0.302 0.098 RESID 67 (N): 0.604 0.256 -2.758 0.997 0.859 -0.276 RESID 68 (E): 0.364 -0.182 1.658 0.028 -0.992 0.092 RESID 69 (V): 1.719 -0.475 1.123 1.832 -0.838 -0.100 RESID 70 (S): -2.225 -0.104 -1.210 -1.035 0.257 -0.013 RESID 71 (A): 0.911 -0.109 -0.264 -0.022 0.677 -0.073 RESID 72 (M): -2.540 -0.047 ----- -0.686 0.545 0.002 RESID 73 (P): ----- 0.146 0.032 0.802 1.410 ----- RESID 74 (T): -0.465 -0.020 -1.657 1.134 0.611 -1.448 RESID 75 (L): 4.857 0.093 -0.544 -0.916 0.229 0.253 RESID 76 (L): -1.416 0.089 -0.811 -0.345 0.933 0.032 RESID 77 (L): -2.880 -0.344 -0.918 1.353 -0.033 -0.940 RESID 78 (F): -0.606 0.589 0.116 -0.623 0.236 0.488 RESID 79 (K): -4.083 -0.393 1.513 2.975 1.878 -0.491 RESID 80 (N): -0.884 -0.195 0.001 0.642 0.478 0.045 RESID 81 (G): -0.372 ----- -0.869 0.031 ----- 0.099 RESID 82 (K): 0.182 0.052 -0.146 0.205 -0.679 -0.029 RESID 83 (E): 5.527 0.196 0.084 -0.502 0.358 0.175 RESID 84 (V): 7.459 0.049 0.647 -0.807 -1.220 1.204 RESID 85 (A): -1.253 -0.211 -0.727 0.529 0.780 0.125 RESID 86 (K): -0.543 -0.424 0.343 0.255 -0.209 -0.170 RESID 87 (V): 2.431 0.323 -0.751 0.025 -0.859 0.055 RESID 88 (V): 5.512 0.026 0.220 1.740 3.065 0.372 RESID 89 (G): 4.526 ----- 0.372 -1.906 ----- 0.731 RESID 90 (A): -1.179 0.036 -1.489 -2.177 -1.153 0.085 RESID 91 (N): -3.622 0.150 ----- 0.431 -0.410 -1.235 RESID 92 (P): ----- -0.054 ----- -4.452 ----- ----- RESID 93 (A): ----- -0.061 0.819 0.547 0.109 ----- RESID 94 (A): -1.816 -0.061 1.057 -0.404 0.265 -1.155 RESID 95 (I): 1.073 -0.417 -1.728 2.379 1.580 -1.035 RESID 96 (K): -1.047 -1.430 -2.003 1.916 0.192 0.603 RESID 97 (Q): -3.551 -0.238 0.080 0.085 -0.433 -0.669 RESID 98 (A): -2.399 -0.081 -0.555 -0.374 -0.167 -0.221 RESID 99 (I): -0.956 -0.893 -1.188 2.896 2.386 -0.608 RESID 100 (A): -1.662 ----- 2.136 1.387 -0.003 0.872 RESID 101 (A): -6.065 -0.050 -0.640 0.411 -0.542 -0.623 RESID 102 (N): 0.897 0.130 -3.162 0.714 4.133 -1.085 DATA CS_STAT_INFO N RMS: 2.834 ppm Count: 93 Average Difference: 0.067 +/- 2.848 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 101 Average Difference: 0.090 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 92 Average Difference: 0.105 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 99 Average Difference: -0.145 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 95 Average Difference: -0.204 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 93 Average Difference: 0.052 +/- 0.588 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.020 125.020 124.698 0.322 RESID 2 (V): HA 4.078 4.078 4.361 -0.283 RESID 2 (V): C 175.261 175.261 175.533 -0.272 RESID 2 (V): CA 61.049 61.049 60.460 0.589 RESID 2 (V): CB 32.667 32.667 33.356 -0.689 RESID 2 (V): H 8.590 8.590 8.542 0.048 RESID 3 (T): N 125.759 125.759 124.289 1.470 RESID 3 (T): HA 4.138 4.138 4.284 -0.146 RESID 3 (T): C 173.129 173.129 173.642 -0.513 RESID 3 (T): CA 62.804 62.804 63.295 -0.491 RESID 3 (T): CB 69.547 69.547 69.433 0.114 RESID 3 (T): H 7.778 7.778 8.649 -0.871 RESID 4 (Q): N 127.746 127.746 121.683 6.063 RESID 4 (Q): HA 4.739 4.739 4.883 -0.144 RESID 4 (Q): C 176.754 176.754 176.051 0.703 RESID 4 (Q): CA 54.435 54.435 55.542 -1.107 RESID 4 (Q): CB 29.530 29.530 29.950 -0.420 RESID 4 (Q): H 8.975 8.975 8.402 0.573 RESID 5 (F): N 126.242 126.242 123.919 2.323 RESID 5 (F): HA 4.817 4.817 4.867 -0.050 RESID 5 (F): C 176.102 176.102 175.824 0.278 RESID 5 (F): CA 58.528 58.528 56.007 2.521 RESID 5 (F): CB 40.520 40.520 40.802 -0.282 RESID 5 (F): H 8.422 8.422 8.187 0.235 RESID 6 (K): N 119.482 119.482 120.167 -0.685 RESID 6 (K): HA 4.621 4.621 4.637 -0.016 RESID 6 (K): C 176.994 176.994 175.889 1.105 RESID 6 (K): CA 56.015 56.015 56.002 0.013 RESID 6 (K): CB 34.132 34.132 34.540 -0.408 RESID 6 (K): H 9.822 9.822 9.728 0.094 RESID 7 (T): N 107.464 107.464 110.708 -3.244 RESID 7 (T): HA 4.597 4.597 4.596 0.001 RESID 7 (T): C 173.921 173.921 174.145 -0.224 RESID 7 (T): CA 59.155 59.155 60.006 -0.851 RESID 7 (T): CB 72.660 72.660 72.462 0.198 RESID 7 (T): H 7.484 7.484 7.750 -0.266 RESID 8 (A): N 123.987 123.987 124.424 -0.437 RESID 8 (A): HA 3.709 3.709 4.060 -0.351 RESID 8 (A): C 179.409 179.409 179.140 0.269 RESID 8 (A): CA 55.002 55.002 54.887 0.115 RESID 8 (A): CB 18.090 18.090 18.114 -0.024 RESID 8 (A): H 9.031 9.031 8.897 0.134 RESID 9 (S): N 112.387 112.387 114.411 -2.024 RESID 9 (S): HA 4.127 4.127 4.068 0.059 RESID 9 (S): C 177.070 177.070 176.907 0.163 RESID 9 (S): CA 61.109 61.109 61.630 -0.521 RESID 9 (S): CB 62.226 62.226 62.153 0.073 RESID 9 (S): H 8.161 8.161 8.477 -0.316 RESID 10 (E): N 121.941 121.941 122.031 -0.090 RESID 10 (E): HA 3.851 3.851 3.814 0.036 RESID 10 (E): C 178.776 178.776 178.014 0.762 RESID 10 (E): CA 58.683 58.683 58.882 -0.199 RESID 10 (E): CB 31.004 31.004 29.226 1.778 RESID 10 (E): H 7.522 7.522 7.332 0.190 RESID 11 (F): N 120.541 120.541 119.320 1.221 RESID 11 (F): HA 2.846 2.846 2.891 -0.045 RESID 11 (F): C 174.944 174.944 176.984 -2.040 RESID 11 (F): CA 60.707 60.707 60.729 -0.022 RESID 11 (F): CB 37.738 37.738 38.812 -1.074 RESID 11 (F): H 6.624 6.624 7.107 -0.483 RESID 12 (D): N 117.847 117.847 118.070 -0.223 RESID 12 (D): HA 3.831 3.831 4.135 -0.304 RESID 12 (D): C 178.767 178.767 178.612 0.155 RESID 12 (D): CA 57.218 57.218 57.392 -0.174 RESID 12 (D): CB 40.299 40.299 40.673 -0.374 RESID 12 (D): H 7.637 7.637 8.290 -0.653 RESID 13 (S): N 111.904 111.904 115.599 -3.695 RESID 13 (S): HA 4.034 4.034 4.144 -0.110 RESID 13 (S): C 176.341 176.341 176.372 -0.031 RESID 13 (S): CA 60.857 60.857 61.043 -0.186 RESID 13 (S): CB 63.144 63.144 63.085 0.059 RESID 13 (S): H 7.539 7.539 7.767 -0.228 RESID 14 (A): N 123.793 123.793 122.876 0.917 RESID 14 (A): HA 4.027 4.027 3.958 0.069 RESID 14 (A): C 180.358 180.358 179.771 0.587 RESID 14 (A): CA 54.840 54.840 54.382 0.459 RESID 14 (A): CB 18.826 18.826 18.375 0.451 RESID 14 (A): H 7.647 7.647 7.663 -0.016 RESID 15 (I): N 106.782 106.782 118.811 -12.029 RESID 15 (I): HA 3.720 3.720 3.646 0.074 RESID 15 (I): C 176.012 176.012 177.782 -1.770 RESID 15 (I): CA 63.495 63.495 62.100 1.395 RESID 15 (I): CB 37.795 37.795 36.180 1.615 RESID 15 (I): H 7.146 7.146 7.833 -0.687 RESID 16 (A): N 122.248 122.248 118.870 3.378 RESID 16 (A): HA 4.031 4.031 4.329 -0.298 RESID 16 (A): C 177.072 177.072 176.774 0.298 RESID 16 (A): CA 51.750 51.750 51.651 0.099 RESID 16 (A): CB 18.370 18.370 18.014 0.356 RESID 16 (A): H 6.627 6.627 7.339 -0.712 RESID 17 (Q): N 115.254 115.254 119.142 -3.888 RESID 17 (Q): HA 4.219 4.219 4.327 -0.108 RESID 17 (Q): CA 55.898 55.898 54.857 1.041 RESID 17 (Q): CB 33.964 33.964 30.349 3.615 RESID 17 (Q): H 7.136 7.136 7.227 -0.091 RESID 18 (D): N 122.840 122.840 122.885 -0.045 RESID 18 (D): HA 4.532 4.532 4.626 -0.094 RESID 18 (D): C 175.348 175.348 175.371 -0.023 RESID 18 (D): CA 53.510 53.510 53.645 -0.135 RESID 18 (D): CB 39.050 39.050 38.290 0.760 RESID 18 (D): H 8.644 8.644 8.609 0.035 RESID 19 (K): N 118.503 118.503 116.278 2.225 RESID 19 (K): HA 4.383 4.383 4.490 -0.107 RESID 19 (K): C 173.289 173.289 174.346 -1.057 RESID 19 (K): CA 54.721 54.721 54.615 0.106 RESID 19 (K): CB 34.216 34.216 34.122 0.094 RESID 19 (K): H 7.939 7.939 7.801 0.138 RESID 20 (L): N 120.813 120.813 123.851 -3.038 RESID 20 (L): HA 4.709 4.709 4.789 -0.080 RESID 20 (L): C 174.429 174.429 175.755 -1.326 RESID 20 (L): CA 55.787 55.787 54.922 0.865 RESID 20 (L): CB 41.561 41.561 41.445 0.116 RESID 20 (L): H 8.625 8.625 8.726 -0.101 RESID 21 (V): N 128.813 128.813 127.388 1.425 RESID 21 (V): HA 4.265 4.265 4.394 -0.129 RESID 21 (V): C 174.618 174.618 174.859 -0.241 RESID 21 (V): CA 61.583 61.583 60.693 0.890 RESID 21 (V): CB 34.577 34.577 32.346 2.231 RESID 21 (V): H 9.251 9.251 9.201 0.050 RESID 22 (V): N 130.243 130.243 128.704 1.539 RESID 22 (V): HA 4.263 4.263 4.522 -0.259 RESID 22 (V): C 174.802 174.802 174.831 -0.029 RESID 22 (V): CA 61.642 61.642 60.616 1.026 RESID 22 (V): CB 32.824 32.824 31.723 1.101 RESID 22 (V): H 8.969 8.969 8.845 0.124 RESID 23 (V): N 125.526 125.526 128.247 -2.721 RESID 23 (V): HA 4.652 4.652 5.102 -0.450 RESID 23 (V): C 174.086 174.086 174.886 -0.800 RESID 23 (V): CA 61.783 61.783 60.645 1.138 RESID 23 (V): CB 34.424 34.424 33.827 0.597 RESID 23 (V): H 9.555 9.555 9.177 0.378 RESID 24 (A): N 130.468 130.468 130.419 0.049 RESID 24 (A): HA 5.003 5.003 5.011 -0.008 RESID 24 (A): C 175.093 175.093 175.979 -0.886 RESID 24 (A): CA 51.109 51.109 50.885 0.224 RESID 24 (A): CB 19.543 19.543 19.837 -0.294 RESID 24 (A): H 9.004 9.004 9.569 -0.565 RESID 25 (F): N 124.289 124.289 126.692 -2.403 RESID 25 (F): HA 5.019 5.019 5.699 -0.680 RESID 25 (F): C 174.794 174.794 174.732 0.062 RESID 25 (F): CA 57.620 57.620 55.583 2.037 RESID 25 (F): CB 39.765 39.765 40.958 -1.193 RESID 25 (F): H 9.455 9.455 9.447 0.008 RESID 26 (Y): N 120.967 120.967 121.300 -0.333 RESID 26 (Y): HA 5.351 5.351 4.924 0.427 RESID 26 (Y): C 171.352 171.352 172.743 -1.391 RESID 26 (Y): CA 54.831 54.831 55.410 -0.579 RESID 26 (Y): CB 42.934 42.934 40.728 2.206 RESID 26 (Y): H 8.908 8.908 8.379 0.529 RESID 27 (A): N 119.133 119.133 120.803 -1.670 RESID 27 (A): HA 4.559 4.559 4.603 -0.044 RESID 27 (A): C 179.092 179.092 177.543 1.549 RESID 27 (A): CA 50.154 50.154 50.099 0.055 RESID 27 (A): CB 21.950 21.950 20.111 1.839 RESID 27 (A): H 6.962 6.962 8.390 -1.428 RESID 28 (T): N 116.784 116.784 119.817 -3.033 RESID 28 (T): HA 3.867 3.867 4.076 -0.209 RESID 28 (T): C 174.957 174.957 175.059 -0.102 RESID 28 (T): CA 64.820 64.820 65.423 -0.603 RESID 28 (T): CB 69.197 69.197 68.884 0.313 RESID 28 (T): H 10.053 10.053 8.689 1.364 RESID 29 (W): N 114.763 114.763 117.961 -3.198 RESID 29 (W): HA 4.522 4.522 4.782 -0.260 RESID 29 (W): C 175.478 175.478 175.992 -0.514 RESID 29 (W): CA 53.505 53.505 55.578 -2.073 RESID 29 (W): CB 29.344 29.344 28.756 0.588 RESID 29 (W): H 6.495 6.495 7.642 -1.147 RESID 30 (C): N 122.729 122.729 120.121 2.608 RESID 30 (C): HA 4.491 4.491 4.669 -0.178 RESID 30 (C): CA 58.502 58.502 58.628 -0.126 RESID 30 (C): CB 27.648 27.648 29.950 -2.302 RESID 30 (C): H 6.484 6.484 7.291 -0.807 RESID 33 (C): HA 3.960 3.960 4.059 -0.099 RESID 33 (C): C 176.605 176.605 175.697 0.908 RESID 33 (C): CA 63.563 63.563 60.803 2.760 RESID 33 (C): CB 28.227 28.227 26.529 1.698 RESID 34 (K): N 120.638 120.638 119.312 1.326 RESID 34 (K): HA 3.922 3.922 3.899 0.023 RESID 34 (K): C 178.623 178.623 177.350 1.273 RESID 34 (K): CA 59.122 59.122 58.057 1.065 RESID 34 (K): CB 32.187 32.187 31.326 0.861 RESID 34 (K): H 7.828 7.828 7.362 0.466 RESID 35 (M): N 115.754 115.754 118.719 -2.965 RESID 35 (M): HA 4.230 4.230 4.328 -0.098 RESID 35 (M): C 177.927 177.927 177.176 0.751 RESID 35 (M): CA 56.931 56.931 57.553 -0.622 RESID 35 (M): CB 32.038 32.038 33.633 -1.595 RESID 35 (M): H 7.612 7.612 7.592 0.020 RESID 36 (I): N 114.905 114.905 119.826 -4.921 RESID 36 (I): HA 4.252 4.252 3.857 0.395 RESID 36 (I): C 176.681 176.681 177.132 -0.451 RESID 36 (I): CA 60.143 60.143 62.207 -2.064 RESID 36 (I): CB 38.885 38.885 37.244 1.641 RESID 36 (I): H 7.399 7.399 7.520 -0.121 RESID 37 (A): N 125.154 125.154 123.629 1.525 RESID 37 (A): HA 4.079 4.079 3.957 0.122 RESID 37 (A): CA 57.071 57.071 56.828 0.243 RESID 37 (A): CB 15.458 15.458 15.971 -0.513 RESID 37 (A): H 7.587 7.587 7.469 0.118 RESID 38 (P): HA 4.239 4.239 4.360 -0.121 RESID 38 (P): C 179.456 179.456 177.966 1.490 RESID 38 (P): CA 65.187 65.187 64.646 0.541 RESID 38 (P): CB 30.763 30.763 31.732 -0.969 RESID 39 (M): N 117.231 117.231 118.558 -1.327 RESID 39 (M): HA 3.854 3.854 4.249 -0.395 RESID 39 (M): C 177.388 177.388 177.905 -0.517 RESID 39 (M): CA 57.916 57.916 57.997 -0.081 RESID 39 (M): CB 32.238 32.238 32.065 0.173 RESID 39 (M): H 7.051 7.051 7.706 -0.655 RESID 40 (I): N 117.419 117.419 119.760 -2.341 RESID 40 (I): HA 3.675 3.675 4.088 -0.413 RESID 40 (I): C 177.699 177.699 177.315 0.384 RESID 40 (I): CA 63.669 63.669 64.342 -0.673 RESID 40 (I): CB 35.771 35.771 38.215 -2.444 RESID 40 (I): H 7.825 7.825 7.624 0.201 RESID 41 (E): N 119.014 119.014 119.207 -0.193 RESID 41 (E): HA 3.586 3.586 3.714 -0.128 RESID 41 (E): C 180.065 180.065 178.092 1.973 RESID 41 (E): CA 59.407 59.407 58.752 0.655 RESID 41 (E): CB 28.474 28.474 29.163 -0.689 RESID 41 (E): H 7.475 7.475 7.684 -0.209 RESID 42 (K): N 120.988 120.988 119.762 1.226 RESID 42 (K): HA 3.917 3.917 3.994 -0.077 RESID 42 (K): C 179.895 179.895 178.691 1.204 RESID 42 (K): CA 59.034 59.034 58.867 0.167 RESID 42 (K): CB 30.845 30.845 32.358 -1.513 RESID 42 (K): H 7.402 7.402 7.597 -0.195 RESID 43 (F): N 118.946 118.946 118.226 0.720 RESID 43 (F): HA 3.164 3.164 4.065 -0.901 RESID 43 (F): C 177.806 177.806 177.061 0.745 RESID 43 (F): CA 60.022 60.022 59.478 0.543 RESID 43 (F): CB 37.420 37.420 38.260 -0.840 RESID 43 (F): H 8.270 8.270 7.722 0.548 RESID 44 (S): N 116.035 116.035 113.083 2.952 RESID 44 (S): HA 2.873 2.873 4.263 -1.390 RESID 44 (S): C 175.522 175.522 175.356 0.166 RESID 44 (S): CA 60.173 60.173 59.108 1.065 RESID 44 (S): CB 61.911 61.911 63.011 -1.100 RESID 44 (S): H 7.763 7.763 6.763 1.000 RESID 45 (E): N 120.563 120.563 120.897 -0.334 RESID 45 (E): HA 4.059 4.059 3.974 0.085 RESID 45 (E): C 177.798 177.798 177.897 -0.099 RESID 45 (E): CA 57.303 57.303 58.322 -1.019 RESID 45 (E): CB 29.637 29.637 29.491 0.146 RESID 45 (E): H 6.888 6.888 7.333 -0.445 RESID 46 (Q): N 118.400 118.400 116.887 1.513 RESID 46 (Q): HA 3.927 3.927 4.131 -0.204 RESID 46 (Q): C 175.422 175.422 176.505 -1.083 RESID 46 (Q): CA 57.033 57.033 57.668 -0.635 RESID 46 (Q): CB 29.690 29.690 30.352 -0.662 RESID 46 (Q): H 7.451 7.451 7.357 0.094 RESID 47 (Y): N 115.979 115.979 113.598 2.381 RESID 47 (Y): HA 4.983 4.983 5.086 -0.103 RESID 47 (Y): CA 56.084 56.084 53.937 2.147 RESID 47 (Y): CB 38.074 38.074 38.061 0.013 RESID 47 (Y): H 7.433 7.433 7.436 -0.003 RESID 48 (P): HA 4.711 4.711 4.626 0.085 RESID 48 (P): C 177.453 177.453 177.551 -0.098 RESID 48 (P): CA 64.294 64.294 64.116 0.178 RESID 48 (P): CB 31.870 31.870 32.093 -0.223 RESID 49 (Q): N 119.035 119.035 116.974 2.061 RESID 49 (Q): HA 4.360 4.360 4.277 0.083 RESID 49 (Q): C 174.990 174.990 175.802 -0.812 RESID 49 (Q): CA 56.460 56.460 56.755 -0.295 RESID 49 (Q): CB 27.779 27.779 27.783 -0.004 RESID 49 (Q): H 9.617 9.617 8.491 1.126 RESID 50 (A): N 127.008 127.008 121.714 5.294 RESID 50 (A): HA 5.047 5.047 4.553 0.494 RESID 50 (A): C 175.173 175.173 175.741 -0.568 RESID 50 (A): CA 50.049 50.049 50.842 -0.793 RESID 50 (A): CB 22.166 22.166 21.648 0.518 RESID 50 (A): H 8.170 8.170 7.592 0.578 RESID 51 (D): N 120.039 120.039 120.105 -0.066 RESID 51 (D): HA 5.105 5.105 4.470 0.635 RESID 51 (D): C 174.707 174.707 174.955 -0.248 RESID 51 (D): CA 53.004 53.004 53.874 -0.870 RESID 51 (D): CB 44.273 44.273 43.991 0.282 RESID 51 (D): H 8.411 8.411 8.303 0.108 RESID 52 (F): N 120.670 120.670 118.935 1.735 RESID 52 (F): HA 5.179 5.179 5.378 -0.199 RESID 52 (F): C 174.633 174.633 173.901 0.732 RESID 52 (F): CA 56.712 56.712 55.181 1.531 RESID 52 (F): CB 41.874 41.874 39.849 2.025 RESID 52 (F): H 8.943 8.943 7.132 1.811 RESID 53 (Y): N 120.949 120.949 122.565 -1.616 RESID 53 (Y): HA 5.477 5.477 5.504 -0.027 RESID 53 (Y): C 174.507 174.507 174.352 0.155 RESID 53 (Y): CA 55.713 55.713 56.706 -0.993 RESID 53 (Y): CB 45.842 45.842 42.775 3.067 RESID 53 (Y): H 9.336 9.336 8.800 0.536 RESID 54 (K): N 115.771 115.771 119.960 -4.189 RESID 54 (K): HA 5.499 5.499 5.534 -0.035 RESID 54 (K): C 173.200 173.200 173.800 -0.600 RESID 54 (K): CA 53.495 53.495 55.073 -1.578 RESID 54 (K): CB 35.956 35.956 37.477 -1.522 RESID 54 (K): H 8.451 8.451 9.253 -0.802 RESID 55 (L): N 123.037 123.037 121.611 1.426 RESID 55 (L): HA 4.471 4.471 4.527 -0.056 RESID 55 (L): C 172.053 172.053 173.169 -1.116 RESID 55 (L): CA 55.386 55.386 54.597 0.789 RESID 55 (L): CB 45.813 45.813 46.016 -0.203 RESID 55 (L): H 8.783 8.783 8.785 -0.002 RESID 56 (D): N 126.250 126.250 123.498 2.752 RESID 56 (D): HA 4.157 4.157 5.115 -0.958 RESID 56 (D): C 178.219 178.219 177.667 0.552 RESID 56 (D): CA 52.242 52.242 53.905 -1.663 RESID 56 (D): CB 40.748 40.748 41.264 -0.516 RESID 56 (D): H 8.580 8.580 8.359 0.221 RESID 57 (V): N 123.015 123.015 121.539 1.476 RESID 57 (V): HA 3.416 3.416 4.036 -0.620 RESID 57 (V): C 175.672 175.672 176.192 -0.520 RESID 57 (V): CA 64.696 64.696 64.636 0.060 RESID 57 (V): CB 31.003 31.003 32.070 -1.067 RESID 57 (V): H 8.767 8.767 8.525 0.242 RESID 58 (D): N 118.536 118.536 119.063 -0.527 RESID 58 (D): HA 4.695 4.695 4.565 0.130 RESID 58 (D): C 177.541 177.541 177.945 -0.404 RESID 58 (D): CA 56.159 56.159 57.103 -0.944 RESID 58 (D): CB 40.470 40.470 41.206 -0.736 RESID 58 (D): H 8.653 8.653 8.310 0.343 RESID 59 (E): N 119.610 119.610 119.004 0.606 RESID 59 (E): HA 4.353 4.353 4.290 0.063 RESID 59 (E): C 177.106 177.106 177.074 0.032 RESID 59 (E): CA 57.369 57.369 57.873 -0.505 RESID 59 (E): CB 31.700 31.700 30.569 1.131 RESID 59 (E): H 7.596 7.596 7.706 -0.110 RESID 60 (L): N 121.513 121.513 120.915 0.598 RESID 60 (L): HA 4.912 4.912 4.700 0.212 RESID 60 (L): C 177.050 177.050 176.689 0.361 RESID 60 (L): CA 52.364 52.364 53.724 -1.360 RESID 60 (L): CB 41.622 41.622 41.956 -0.334 RESID 60 (L): H 7.689 7.689 8.011 -0.322 RESID 61 (G): N 111.170 111.170 110.325 0.845 RESID 61 (G): C 176.313 176.313 175.461 0.852 RESID 61 (G): CA 48.223 48.223 47.029 1.194 RESID 61 (G): H 8.218 8.218 8.766 -0.548 RESID 62 (D): N 119.711 119.711 119.551 0.160 RESID 62 (D): HA 4.318 4.318 4.533 -0.215 RESID 62 (D): C 178.935 178.935 177.593 1.342 RESID 62 (D): CA 56.679 56.679 56.501 0.178 RESID 62 (D): CB 39.263 39.263 39.930 -0.667 RESID 62 (D): H 9.141 9.141 8.595 0.546 RESID 63 (V): N 120.511 120.511 121.538 -1.027 RESID 63 (V): HA 3.323 3.323 3.664 -0.341 RESID 63 (V): C 179.266 179.266 177.659 1.607 RESID 63 (V): CA 65.394 65.394 66.001 -0.607 RESID 63 (V): CB 31.292 31.292 31.589 -0.297 RESID 63 (V): H 7.275 7.275 7.558 -0.283 RESID 64 (A): N 122.711 122.711 120.760 1.951 RESID 64 (A): HA 3.790 3.790 3.847 -0.057 RESID 64 (A): C 178.540 178.540 179.912 -1.372 RESID 64 (A): CA 55.885 55.885 55.312 0.573 RESID 64 (A): CB 17.817 17.817 18.405 -0.588 RESID 64 (A): H 7.264 7.264 7.709 -0.445 RESID 65 (Q): N 117.988 117.988 115.692 2.296 RESID 65 (Q): HA 4.057 4.057 4.004 0.053 RESID 65 (Q): C 180.544 180.544 178.218 2.326 RESID 65 (Q): CA 59.009 59.009 57.979 1.030 RESID 65 (Q): CB 28.301 28.301 28.757 -0.456 RESID 65 (Q): H 8.344 8.344 8.237 0.107 RESID 66 (K): N 120.050 120.050 118.912 1.138 RESID 66 (K): HA 4.054 4.054 4.017 0.037 RESID 66 (K): C 176.954 176.954 177.028 -0.074 RESID 66 (K): CA 58.817 58.817 58.290 0.527 RESID 66 (K): CB 32.179 32.179 31.950 0.229 RESID 66 (K): H 7.971 7.971 7.647 0.324 RESID 67 (N): N 114.553 114.553 115.771 -1.218 RESID 67 (N): HA 4.776 4.776 4.389 0.387 RESID 67 (N): C 171.614 171.614 174.888 -3.274 RESID 67 (N): CA 54.080 54.080 52.801 1.279 RESID 67 (N): CB 40.109 40.109 38.324 1.785 RESID 67 (N): H 7.064 7.064 7.349 -0.285 RESID 68 (E): N 114.491 114.491 117.252 -2.761 RESID 68 (E): HA 3.741 3.741 3.930 -0.189 RESID 68 (E): C 175.660 175.660 174.547 1.113 RESID 68 (E): CA 57.006 57.006 57.345 -0.339 RESID 68 (E): CB 26.972 26.972 27.724 -0.752 RESID 68 (E): H 7.755 7.755 7.809 -0.054 RESID 69 (V): N 120.375 120.375 118.010 2.365 RESID 69 (V): HA 3.904 3.904 4.350 -0.446 RESID 69 (V): C 175.415 175.415 174.525 0.890 RESID 69 (V): CA 62.870 62.870 61.151 1.719 RESID 69 (V): CB 30.914 30.914 32.156 -1.242 RESID 69 (V): H 7.787 7.787 7.919 -0.132 RESID 70 (S): N 121.558 121.558 124.271 -2.713 RESID 70 (S): HA 4.488 4.488 4.522 -0.034 RESID 70 (S): C 172.616 172.616 175.144 -2.528 RESID 70 (S): CA 57.728 57.728 57.988 -0.260 RESID 70 (S): CB 64.713 64.713 63.593 1.120 RESID 70 (S): H 8.565 8.565 8.694 -0.129 RESID 71 (A): N 125.848 125.848 124.676 1.172 RESID 71 (A): HA 4.579 4.579 4.612 -0.033 RESID 71 (A): C 175.531 175.531 175.906 -0.375 RESID 71 (A): CA 51.492 51.492 51.750 -0.258 RESID 71 (A): CB 21.362 21.362 20.306 1.056 RESID 71 (A): H 7.861 7.861 8.158 -0.297 RESID 72 (M): N 118.991 118.991 116.459 2.532 RESID 72 (M): HA 4.879 4.879 5.021 -0.142 RESID 72 (M): CA 51.907 51.907 52.408 -0.501 RESID 72 (M): CB 35.595 35.595 34.130 1.465 RESID 72 (M): H 8.553 8.553 8.235 0.318 RESID 73 (P): HA 5.006 5.006 4.915 0.091 RESID 73 (P): C 176.015 176.015 175.989 0.026 RESID 73 (P): CA 63.029 63.029 62.401 0.628 RESID 73 (P): CB 34.365 34.365 33.421 0.944 RESID 74 (T): N 114.577 114.577 117.545 -2.968 RESID 74 (T): HA 5.013 5.013 5.064 -0.051 RESID 74 (T): C 171.538 171.538 173.301 -1.763 RESID 74 (T): CA 63.556 63.556 61.992 1.565 RESID 74 (T): CB 73.238 73.238 72.267 0.971 RESID 74 (T): H 7.772 7.772 9.156 -1.384 RESID 75 (L): N 131.086 131.086 126.646 4.440 RESID 75 (L): HA 5.486 5.486 5.407 0.079 RESID 75 (L): C 174.827 174.827 175.321 -0.494 RESID 75 (L): CA 53.322 53.322 54.082 -0.760 RESID 75 (L): CB 44.149 44.149 44.037 0.112 RESID 75 (L): H 9.517 9.517 9.360 0.157 RESID 76 (L): N 123.573 123.573 124.716 -1.143 RESID 76 (L): HA 4.903 4.903 4.773 0.130 RESID 76 (L): C 174.229 174.229 175.069 -0.840 RESID 76 (L): CA 53.487 53.487 53.892 -0.405 RESID 76 (L): CB 46.070 46.070 45.150 0.920 RESID 76 (L): H 9.214 9.214 9.162 0.052 RESID 77 (L): N 123.032 123.032 125.512 -2.480 RESID 77 (L): HA 5.248 5.248 5.504 -0.256 RESID 77 (L): C 174.961 174.961 175.701 -0.740 RESID 77 (L): CA 54.729 54.729 53.698 1.031 RESID 77 (L): CB 42.691 42.691 42.776 -0.085 RESID 77 (L): H 8.189 8.189 9.020 -0.831 RESID 78 (F): N 121.929 121.929 122.909 -0.980 RESID 78 (F): HA 5.397 5.397 4.883 0.514 RESID 78 (F): C 174.427 174.427 174.129 0.298 RESID 78 (F): CA 56.381 56.381 56.852 -0.471 RESID 78 (F): CB 44.318 44.318 44.285 0.033 RESID 78 (F): H 9.748 9.748 9.284 0.464 RESID 79 (K): N 117.221 117.221 120.954 -3.733 RESID 79 (K): HA 4.813 4.813 5.277 -0.464 RESID 79 (K): C 177.709 177.709 176.416 1.293 RESID 79 (K): CA 57.422 57.422 54.931 2.491 RESID 79 (K): CB 36.270 36.270 35.713 0.557 RESID 79 (K): H 8.741 8.741 9.334 -0.593 RESID 80 (N): N 125.563 125.563 123.935 1.628 RESID 80 (N): HA 4.305 4.305 4.367 -0.062 RESID 80 (N): C 175.395 175.395 174.889 0.506 RESID 80 (N): CA 54.469 54.469 54.099 0.370 RESID 80 (N): CB 37.671 37.671 36.121 1.550 RESID 80 (N): H 8.890 8.890 8.852 0.038 RESID 81 (G): N 102.976 102.976 104.131 -1.155 RESID 81 (G): C 173.223 173.223 174.089 -0.866 RESID 81 (G): CA 45.645 45.645 45.429 0.216 RESID 81 (G): H 8.640 8.640 8.831 -0.191 RESID 82 (K): N 119.280 119.280 119.991 -0.711 RESID 82 (K): HA 4.723 4.723 4.703 0.020 RESID 82 (K): C 174.897 174.897 175.258 -0.361 RESID 82 (K): CA 54.355 54.355 54.217 0.138 RESID 82 (K): CB 35.327 35.327 35.660 -0.333 RESID 82 (K): H 7.583 7.583 7.836 -0.253 RESID 83 (E): N 125.460 125.460 120.364 5.096 RESID 83 (E): HA 3.859 3.859 3.753 0.106 RESID 83 (E): C 177.249 177.249 177.173 0.076 RESID 83 (E): CA 56.959 56.959 57.574 -0.615 RESID 83 (E): CB 30.512 30.512 30.345 0.167 RESID 83 (E): H 8.818 8.818 8.729 0.089 RESID 84 (V): N 121.989 121.989 113.924 8.065 RESID 84 (V): HA 4.422 4.422 4.409 0.013 RESID 84 (V): C 175.625 175.625 174.996 0.629 RESID 84 (V): CA 61.083 61.083 62.001 -0.917 RESID 84 (V): CB 33.091 33.091 34.514 -1.423 RESID 84 (V): H 9.281 9.281 8.128 1.153 RESID 85 (A): N 121.284 121.284 122.533 -1.249 RESID 85 (A): HA 4.399 4.399 4.483 -0.084 RESID 85 (A): C 173.805 173.805 174.934 -1.129 RESID 85 (A): CA 52.656 52.656 52.252 0.404 RESID 85 (A): CB 21.987 21.987 21.225 0.762 RESID 85 (A): H 7.564 7.564 7.591 -0.027 RESID 86 (K): N 119.558 119.558 120.964 -1.406 RESID 86 (K): HA 4.946 4.946 5.286 -0.340 RESID 86 (K): C 174.999 174.999 174.268 0.731 RESID 86 (K): CA 55.339 55.339 55.039 0.300 RESID 86 (K): CB 35.605 35.605 34.697 0.908 RESID 86 (K): H 8.000 8.000 8.160 -0.160 RESID 87 (V): N 126.118 126.118 122.370 3.748 RESID 87 (V): HA 4.703 4.703 4.481 0.222 RESID 87 (V): C 174.516 174.516 175.236 -0.720 RESID 87 (V): CA 61.379 61.379 61.308 0.071 RESID 87 (V): CB 34.187 34.187 35.522 -1.335 RESID 87 (V): H 9.198 9.198 9.018 0.180 RESID 88 (V): N 128.549 128.549 121.274 7.275 RESID 88 (V): HA 4.454 4.454 4.668 -0.214 RESID 88 (V): C 176.142 176.142 175.157 0.985 RESID 88 (V): CA 61.982 61.982 61.191 0.791 RESID 88 (V): CB 32.641 32.641 30.666 1.975 RESID 88 (V): H 9.031 9.031 8.546 0.485 RESID 89 (G): N 114.516 114.516 108.192 6.324 RESID 89 (G): C 173.063 173.063 173.121 -0.058 RESID 89 (G): CA 43.506 43.506 44.966 -1.460 RESID 89 (G): H 8.379 8.379 7.349 1.030 RESID 90 (A): N 122.292 122.292 123.858 -1.566 RESID 90 (A): HA 4.195 4.195 4.122 0.073 RESID 90 (A): C 174.897 174.897 176.492 -1.595 RESID 90 (A): CA 50.439 50.439 52.691 -2.252 RESID 90 (A): CB 17.881 17.881 18.571 -0.690 RESID 90 (A): H 8.592 8.592 8.545 0.047 RESID 91 (N): N 120.220 120.220 125.205 -4.985 RESID 91 (N): HA 5.111 5.111 5.079 0.032 RESID 91 (N): CA 50.012 50.012 49.815 0.197 RESID 91 (N): CB 38.978 38.978 40.420 -1.442 RESID 91 (N): H 7.386 7.386 8.523 -1.137 RESID 92 (P): HA 4.028 4.028 4.085 -0.057 RESID 92 (P): CA 62.097 62.097 66.655 -4.558 RESID 93 (A): HA 4.095 4.095 4.173 -0.078 RESID 93 (A): C 180.205 180.205 179.565 0.640 RESID 93 (A): CA 55.166 55.166 54.657 0.509 RESID 93 (A): CB 17.981 17.981 17.943 0.038 RESID 94 (A): N 120.499 120.499 121.920 -1.421 RESID 94 (A): HA 4.061 4.061 4.189 -0.128 RESID 94 (A): C 180.917 180.917 180.083 0.834 RESID 94 (A): CA 54.260 54.260 54.818 -0.558 RESID 94 (A): CB 18.798 18.798 18.326 0.472 RESID 94 (A): H 7.223 7.223 8.302 -1.079 RESID 95 (I): N 119.397 119.397 118.367 1.030 RESID 95 (I): HA 3.352 3.352 3.767 -0.415 RESID 95 (I): C 176.217 176.217 177.818 -1.601 RESID 95 (I): CA 65.953 65.953 63.572 2.381 RESID 95 (I): CB 38.380 38.380 37.070 1.310 RESID 95 (I): H 7.772 7.772 8.768 -0.996 RESID 96 (K): N 118.919 118.919 119.648 -0.729 RESID 96 (K): HA 3.017 3.017 4.232 -1.215 RESID 96 (K): C 177.824 177.824 179.846 -2.022 RESID 96 (K): CA 60.626 60.626 59.447 1.179 RESID 96 (K): CB 32.165 32.165 32.146 0.019 RESID 96 (K): H 8.112 8.112 7.549 0.563 RESID 97 (Q): N 115.480 115.480 118.711 -3.231 RESID 97 (Q): HA 3.852 3.852 4.257 -0.405 RESID 97 (Q): C 178.014 178.014 177.269 0.745 RESID 97 (Q): CA 58.583 58.583 57.687 0.896 RESID 97 (Q): CB 28.344 28.344 28.166 0.178 RESID 97 (Q): H 7.686 7.686 8.394 -0.708 RESID 98 (A): N 120.911 120.911 123.522 -2.611 RESID 98 (A): HA 3.930 3.930 4.079 -0.149 RESID 98 (A): C 179.544 179.544 179.478 0.066 RESID 98 (A): CA 54.749 54.749 54.942 -0.193 RESID 98 (A): CB 17.915 17.915 18.164 -0.249 RESID 98 (A): H 7.446 7.446 7.582 -0.136 RESID 99 (I): N 117.780 117.780 118.523 -0.743 RESID 99 (I): HA 3.047 3.047 3.453 -0.406 RESID 99 (I): C 177.087 177.087 177.726 -0.639 RESID 99 (I): CA 65.459 65.459 65.653 -0.194 RESID 99 (I): CB 38.132 38.132 37.691 0.442 RESID 99 (I): H 7.735 7.735 8.283 -0.548 RESID 100 (A): N 119.516 119.516 120.651 -1.135 RESID 100 (A): C 180.431 180.431 178.567 1.864 RESID 100 (A): CA 55.245 55.245 54.602 0.643 RESID 100 (A): CB 18.293 18.293 18.106 0.187 RESID 100 (A): H 8.214 8.214 7.671 0.543 RESID 101 (A): N 115.674 115.674 121.463 -5.789 RESID 101 (A): HA 4.070 4.070 4.178 -0.107 RESID 101 (A): C 178.213 178.213 179.179 -0.966 RESID 101 (A): CA 53.884 53.884 54.093 -0.209 RESID 101 (A): CB 19.043 19.043 19.099 -0.056 RESID 101 (A): H 7.619 7.619 7.585 0.034 RESID 102 (N): N 115.986 115.986 115.479 0.507 RESID 102 (N): HA 4.784 4.784 4.617 0.167 RESID 102 (N): C 172.740 172.740 175.459 -2.719 RESID 102 (N): CA 54.300 54.300 54.446 -0.146 RESID 102 (N): CB 42.889 42.889 39.495 3.394 RESID 102 (N): H 7.116 7.116 8.075 -0.959 N HA C CA CB H RESID 3 (T): 1.470 -0.146 -0.513 -0.491 0.114 -0.871 RESID 4 (Q): 6.063 -0.144 0.703 -1.107 -0.420 0.573 RESID 5 (F): 2.323 -0.050 0.278 2.521 -0.282 0.235 RESID 6 (K): -0.685 -0.016 1.105 0.013 -0.408 0.094 RESID 7 (T): -3.244 0.001 -0.224 -0.851 0.198 -0.266 RESID 8 (A): -0.437 -0.351 0.269 0.115 -0.024 0.134 RESID 9 (S): -2.024 0.059 0.163 -0.521 0.073 -0.316 RESID 10 (E): -0.090 0.036 0.762 -0.199 1.778 0.190 RESID 11 (F): 1.221 -0.045 -2.040 -0.022 -1.074 -0.483 RESID 12 (D): -0.223 -0.304 0.155 -0.174 -0.374 -0.653 RESID 13 (S): -3.695 -0.110 -0.031 -0.186 0.059 -0.228 RESID 14 (A): 0.917 0.069 0.587 0.459 0.451 -0.016 RESID 15 (I): -12.029 0.074 -1.770 1.395 1.615 -0.687 RESID 16 (A): 3.378 -0.298 0.298 0.099 0.356 -0.712 RESID 17 (Q): -3.888 -0.108 ----- 1.041 3.615 -0.091 RESID 18 (D): -0.045 -0.094 -0.023 -0.135 0.760 0.035 RESID 19 (K): 2.225 -0.107 -1.057 0.106 0.094 0.138 RESID 20 (L): -3.038 -0.080 -1.326 0.865 0.116 -0.101 RESID 21 (V): 1.425 -0.129 -0.241 0.890 2.231 0.050 RESID 22 (V): 1.539 -0.259 -0.029 1.026 1.101 0.124 RESID 23 (V): -2.721 -0.450 -0.800 1.138 0.597 0.378 RESID 24 (A): 0.049 -0.008 -0.886 0.224 -0.294 -0.565 RESID 25 (F): -2.403 -0.680 0.062 2.037 -1.193 0.008 RESID 26 (Y): -0.333 0.427 -1.391 -0.579 2.206 0.529 RESID 27 (A): -1.670 -0.044 1.549 0.055 1.839 -1.428 RESID 28 (T): -3.033 -0.209 -0.102 -0.603 0.313 1.364 RESID 29 (W): -3.198 -0.260 -0.514 -2.073 0.588 -1.147 RESID 30 (C): 2.608 -0.178 ----- -0.126 -2.302 -0.807 RESID 33 (C): ----- -0.099 0.908 2.760 1.698 ----- RESID 34 (K): 1.326 0.023 1.273 1.065 0.861 0.466 RESID 35 (M): -2.965 -0.098 0.751 -0.622 -1.595 0.020 RESID 36 (I): -4.921 0.395 -0.451 -2.064 1.641 -0.121 RESID 37 (A): 1.525 0.122 ----- 0.243 -0.513 0.118 RESID 38 (P): ----- -0.121 1.490 0.541 -0.969 ----- RESID 39 (M): -1.327 -0.395 -0.517 -0.081 0.173 -0.655 RESID 40 (I): -2.341 -0.413 0.384 -0.673 -2.444 0.201 RESID 41 (E): -0.193 -0.128 1.973 0.655 -0.689 -0.209 RESID 42 (K): 1.226 -0.077 1.204 0.167 -1.513 -0.195 RESID 43 (F): 0.720 -0.901 0.745 0.543 -0.840 0.548 RESID 44 (S): 2.952 -1.390 0.166 1.065 -1.100 1.000 RESID 45 (E): -0.334 0.085 -0.099 -1.019 0.146 -0.445 RESID 46 (Q): 1.513 -0.204 -1.083 -0.635 -0.662 0.094 RESID 47 (Y): 2.381 -0.103 ----- 2.147 0.013 -0.003 RESID 48 (P): ----- 0.085 -0.098 0.178 -0.223 ----- RESID 49 (Q): 2.061 0.083 -0.812 -0.295 -0.004 1.126 RESID 50 (A): 5.294 0.494 -0.568 -0.793 0.518 0.578 RESID 51 (D): -0.066 0.635 -0.248 -0.870 0.282 0.108 RESID 52 (F): 1.735 -0.199 0.732 1.531 2.025 1.811 RESID 53 (Y): -1.616 -0.027 0.155 -0.993 3.067 0.536 RESID 54 (K): -4.189 -0.035 -0.600 -1.578 -1.522 -0.802 RESID 55 (L): 1.426 -0.056 -1.116 0.789 -0.203 -0.002 RESID 56 (D): 2.752 -0.958 0.552 -1.663 -0.516 0.221 RESID 57 (V): 1.476 -0.620 -0.520 0.060 -1.067 0.242 RESID 58 (D): -0.527 0.130 -0.404 -0.944 -0.736 0.343 RESID 59 (E): 0.606 0.063 0.032 -0.505 1.131 -0.110 RESID 60 (L): 0.598 0.212 0.361 -1.360 -0.334 -0.322 RESID 61 (G): 0.845 ----- 0.852 1.194 ----- -0.548 RESID 62 (D): 0.160 -0.215 1.342 0.178 -0.667 0.546 RESID 63 (V): -1.027 -0.341 1.607 -0.607 -0.297 -0.283 RESID 64 (A): 1.951 -0.057 -1.372 0.573 -0.588 -0.445 RESID 65 (Q): 2.296 0.053 2.326 1.030 -0.456 0.107 RESID 66 (K): 1.138 0.037 -0.074 0.527 0.229 0.324 RESID 67 (N): -1.218 0.387 -3.274 1.279 1.785 -0.285 RESID 68 (E): -2.761 -0.189 1.113 -0.339 -0.752 -0.054 RESID 69 (V): 2.365 -0.446 0.890 1.719 -1.242 -0.132 RESID 70 (S): -2.713 -0.034 -2.528 -0.260 1.120 -0.129 RESID 71 (A): 1.172 -0.033 -0.375 -0.258 1.056 -0.297 RESID 72 (M): 2.532 -0.142 ----- -0.501 1.465 0.318 RESID 73 (P): ----- 0.091 0.026 0.628 0.944 ----- RESID 74 (T): -2.968 -0.051 -1.763 1.565 0.971 -1.384 RESID 75 (L): 4.440 0.079 -0.494 -0.760 0.112 0.157 RESID 76 (L): -1.143 0.130 -0.840 -0.405 0.920 0.052 RESID 77 (L): -2.480 -0.256 -0.740 1.031 -0.085 -0.831 RESID 78 (F): -0.980 0.514 0.298 -0.471 0.033 0.464 RESID 79 (K): -3.733 -0.464 1.293 2.491 0.557 -0.593 RESID 80 (N): 1.628 -0.062 0.506 0.370 1.550 0.038 RESID 81 (G): -1.155 ----- -0.866 0.216 ----- -0.191 RESID 82 (K): -0.711 0.020 -0.361 0.138 -0.333 -0.253 RESID 83 (E): 5.096 0.106 0.076 -0.615 0.167 0.089 RESID 84 (V): 8.065 0.013 0.629 -0.917 -1.423 1.153 RESID 85 (A): -1.249 -0.084 -1.129 0.404 0.762 -0.027 RESID 86 (K): -1.406 -0.340 0.731 0.300 0.908 -0.160 RESID 87 (V): 3.748 0.222 -0.720 0.071 -1.335 0.180 RESID 88 (V): 7.275 -0.214 0.985 0.791 1.975 0.485 RESID 89 (G): 6.324 ----- -0.058 -1.460 ----- 1.030 RESID 90 (A): -1.566 0.073 -1.595 -2.252 -0.690 0.047 RESID 91 (N): -4.985 0.032 ----- 0.197 -1.442 -1.137 RESID 92 (P): ----- -0.057 ----- -4.558 ----- ----- RESID 93 (A): ----- -0.078 0.640 0.509 0.038 ----- RESID 94 (A): -1.421 -0.128 0.834 -0.558 0.472 -1.079 RESID 95 (I): 1.030 -0.415 -1.601 2.381 1.310 -0.996 RESID 96 (K): -0.729 -1.215 -2.022 1.179 0.019 0.563 RESID 97 (Q): -3.231 -0.405 0.745 0.896 0.178 -0.708 RESID 98 (A): -2.611 -0.149 0.066 -0.193 -0.249 -0.136 RESID 99 (I): -0.743 -0.406 -0.639 -0.194 0.442 -0.548 RESID 100 (A): -1.135 ----- 1.864 0.643 0.187 0.543 RESID 101 (A): -5.789 -0.107 -0.966 -0.209 -0.056 0.034 RESID 102 (N): 0.507 0.167 -2.719 -0.146 3.394 -0.959 DATA CS_STAT_INFO N RMS: 2.973 ppm Count: 93 Average Difference: 0.057 +/- 2.988 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 101 Average Difference: 0.105 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.056 ppm Count: 92 Average Difference: 0.091 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 1.103 ppm Count: 99 Average Difference: -0.088 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 1.155 ppm Count: 95 Average Difference: -0.196 +/- 1.145 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 93 Average Difference: 0.053 +/- 0.581 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.020 125.020 124.556 0.464 RESID 2 (V): HA 4.078 4.078 4.280 -0.202 RESID 2 (V): C 175.261 175.261 176.276 -1.015 RESID 2 (V): CA 61.049 61.049 62.166 -1.117 RESID 2 (V): CB 32.667 32.667 32.424 0.243 RESID 2 (V): H 8.590 8.590 8.304 0.286 RESID 3 (T): N 125.759 125.759 124.598 1.161 RESID 3 (T): HA 4.138 4.138 4.335 -0.197 RESID 3 (T): C 173.129 173.129 173.071 0.058 RESID 3 (T): CA 62.804 62.804 62.648 0.156 RESID 3 (T): CB 69.547 69.547 69.692 -0.145 RESID 3 (T): H 7.778 7.778 8.501 -0.723 RESID 4 (Q): N 127.746 127.746 123.444 4.302 RESID 4 (Q): HA 4.739 4.739 4.892 -0.153 RESID 4 (Q): C 176.754 176.754 175.651 1.103 RESID 4 (Q): CA 54.435 54.435 55.280 -0.845 RESID 4 (Q): CB 29.530 29.530 29.928 -0.398 RESID 4 (Q): H 8.975 8.975 8.496 0.479 RESID 5 (F): N 126.242 126.242 125.998 0.244 RESID 5 (F): HA 4.817 4.817 4.870 -0.053 RESID 5 (F): C 176.102 176.102 176.453 -0.351 RESID 5 (F): CA 58.528 58.528 56.182 2.346 RESID 5 (F): CB 40.520 40.520 40.095 0.425 RESID 5 (F): H 8.422 8.422 8.417 0.005 RESID 6 (K): N 119.482 119.482 117.908 1.574 RESID 6 (K): HA 4.621 4.621 4.563 0.058 RESID 6 (K): C 176.994 176.994 175.915 1.079 RESID 6 (K): CA 56.015 56.015 56.436 -0.421 RESID 6 (K): CB 34.132 34.132 33.996 0.136 RESID 6 (K): H 9.822 9.822 8.594 1.228 RESID 7 (T): N 107.464 107.464 108.144 -0.680 RESID 7 (T): HA 4.597 4.597 4.637 -0.040 RESID 7 (T): C 173.921 173.921 173.897 0.024 RESID 7 (T): CA 59.155 59.155 59.291 -0.136 RESID 7 (T): CB 72.660 72.660 71.676 0.984 RESID 7 (T): H 7.484 7.484 7.381 0.103 RESID 8 (A): N 123.987 123.987 122.487 1.500 RESID 8 (A): HA 3.709 3.709 4.169 -0.460 RESID 8 (A): C 179.409 179.409 179.347 0.062 RESID 8 (A): CA 55.002 55.002 54.823 0.179 RESID 8 (A): CB 18.090 18.090 17.970 0.120 RESID 8 (A): H 9.031 9.031 8.903 0.128 RESID 9 (S): N 112.387 112.387 115.060 -2.673 RESID 9 (S): HA 4.127 4.127 4.070 0.057 RESID 9 (S): C 177.070 177.070 177.012 0.058 RESID 9 (S): CA 61.109 61.109 61.813 -0.704 RESID 9 (S): CB 62.226 62.226 62.257 -0.031 RESID 9 (S): H 8.161 8.161 8.356 -0.195 RESID 10 (E): N 121.941 121.941 121.403 0.538 RESID 10 (E): HA 3.851 3.851 3.837 0.014 RESID 10 (E): C 178.776 178.776 178.185 0.591 RESID 10 (E): CA 58.683 58.683 59.135 -0.452 RESID 10 (E): CB 31.004 31.004 29.133 1.871 RESID 10 (E): H 7.522 7.522 7.541 -0.019 RESID 11 (F): N 120.541 120.541 119.327 1.214 RESID 11 (F): HA 2.846 2.846 2.874 -0.028 RESID 11 (F): C 174.944 174.944 177.112 -2.168 RESID 11 (F): CA 60.707 60.707 60.836 -0.129 RESID 11 (F): CB 37.738 37.738 38.790 -1.052 RESID 11 (F): H 6.624 6.624 7.120 -0.496 RESID 12 (D): N 117.847 117.847 118.351 -0.504 RESID 12 (D): HA 3.831 3.831 4.115 -0.284 RESID 12 (D): C 178.767 178.767 178.606 0.161 RESID 12 (D): CA 57.218 57.218 57.363 -0.145 RESID 12 (D): CB 40.299 40.299 40.688 -0.390 RESID 12 (D): H 7.637 7.637 8.333 -0.696 RESID 13 (S): N 111.904 111.904 115.401 -3.497 RESID 13 (S): HA 4.034 4.034 4.097 -0.063 RESID 13 (S): C 176.341 176.341 175.904 0.437 RESID 13 (S): CA 60.857 60.857 61.063 -0.206 RESID 13 (S): CB 63.144 63.144 63.072 0.072 RESID 13 (S): H 7.539 7.539 8.134 -0.595 RESID 14 (A): N 123.793 123.793 121.918 1.875 RESID 14 (A): HA 4.027 4.027 3.958 0.069 RESID 14 (A): C 180.358 180.358 179.993 0.365 RESID 14 (A): CA 54.840 54.840 54.216 0.624 RESID 14 (A): CB 18.826 18.826 18.430 0.396 RESID 14 (A): H 7.647 7.647 7.285 0.362 RESID 15 (I): N 106.782 106.782 119.075 -12.293 RESID 15 (I): HA 3.720 3.720 3.678 0.042 RESID 15 (I): C 176.012 176.012 177.834 -1.822 RESID 15 (I): CA 63.495 63.495 61.752 1.743 RESID 15 (I): CB 37.795 37.795 36.000 1.795 RESID 15 (I): H 7.146 7.146 7.889 -0.743 RESID 16 (A): N 122.248 122.248 119.232 3.016 RESID 16 (A): HA 4.031 4.031 4.145 -0.114 RESID 16 (A): C 177.072 177.072 176.950 0.122 RESID 16 (A): CA 51.750 51.750 52.239 -0.489 RESID 16 (A): CB 18.370 18.370 18.375 -0.005 RESID 16 (A): H 6.627 6.627 7.467 -0.840 RESID 17 (Q): N 115.254 115.254 118.508 -3.254 RESID 17 (Q): HA 4.219 4.219 4.216 0.003 RESID 17 (Q): CA 55.898 55.898 55.584 0.314 RESID 17 (Q): CB 33.964 33.964 29.511 4.453 RESID 17 (Q): H 7.136 7.136 7.355 -0.219 RESID 18 (D): N 122.840 122.840 122.633 0.207 RESID 18 (D): HA 4.532 4.532 4.565 -0.033 RESID 18 (D): C 175.348 175.348 175.106 0.242 RESID 18 (D): CA 53.510 53.510 53.467 0.043 RESID 18 (D): CB 39.050 39.050 39.476 -0.426 RESID 18 (D): H 8.644 8.644 8.640 0.004 RESID 19 (K): N 118.503 118.503 115.787 2.716 RESID 19 (K): HA 4.383 4.383 4.529 -0.146 RESID 19 (K): C 173.289 173.289 174.947 -1.658 RESID 19 (K): CA 54.721 54.721 54.033 0.688 RESID 19 (K): CB 34.216 34.216 34.905 -0.689 RESID 19 (K): H 7.939 7.939 7.669 0.270 RESID 20 (L): N 120.813 120.813 123.726 -2.913 RESID 20 (L): HA 4.709 4.709 4.850 -0.141 RESID 20 (L): C 174.429 174.429 175.576 -1.147 RESID 20 (L): CA 55.787 55.787 54.618 1.169 RESID 20 (L): CB 41.561 41.561 41.329 0.232 RESID 20 (L): H 8.625 8.625 8.727 -0.102 RESID 21 (V): N 128.813 128.813 128.037 0.776 RESID 21 (V): HA 4.265 4.265 4.580 -0.315 RESID 21 (V): C 174.618 174.618 175.016 -0.398 RESID 21 (V): CA 61.583 61.583 60.943 0.640 RESID 21 (V): CB 34.577 34.577 32.269 2.308 RESID 21 (V): H 9.251 9.251 9.257 -0.006 RESID 22 (V): N 130.243 130.243 128.754 1.489 RESID 22 (V): HA 4.263 4.263 4.436 -0.173 RESID 22 (V): C 174.802 174.802 174.791 0.011 RESID 22 (V): CA 61.642 61.642 61.414 0.228 RESID 22 (V): CB 32.824 32.824 32.567 0.257 RESID 22 (V): H 8.969 8.969 9.132 -0.163 RESID 23 (V): N 125.526 125.526 127.956 -2.430 RESID 23 (V): HA 4.652 4.652 5.194 -0.542 RESID 23 (V): C 174.086 174.086 175.088 -1.002 RESID 23 (V): CA 61.783 61.783 59.847 1.935 RESID 23 (V): CB 34.424 34.424 33.557 0.867 RESID 23 (V): H 9.555 9.555 9.031 0.524 RESID 24 (A): N 130.468 130.468 131.098 -0.630 RESID 24 (A): HA 5.003 5.003 4.885 0.118 RESID 24 (A): C 175.093 175.093 175.874 -0.781 RESID 24 (A): CA 51.109 51.109 50.850 0.259 RESID 24 (A): CB 19.543 19.543 19.884 -0.341 RESID 24 (A): H 9.004 9.004 9.456 -0.452 RESID 25 (F): N 124.289 124.289 126.817 -2.528 RESID 25 (F): HA 5.019 5.019 5.594 -0.575 RESID 25 (F): C 174.794 174.794 174.638 0.156 RESID 25 (F): CA 57.620 57.620 55.895 1.725 RESID 25 (F): CB 39.765 39.765 41.184 -1.419 RESID 25 (F): H 9.455 9.455 9.367 0.088 RESID 26 (Y): N 120.967 120.967 120.659 0.308 RESID 26 (Y): HA 5.351 5.351 4.902 0.449 RESID 26 (Y): C 171.352 171.352 172.878 -1.526 RESID 26 (Y): CA 54.831 54.831 55.849 -1.018 RESID 26 (Y): CB 42.934 42.934 40.796 2.138 RESID 26 (Y): H 8.908 8.908 8.370 0.538 RESID 27 (A): N 119.133 119.133 122.792 -3.659 RESID 27 (A): HA 4.559 4.559 5.461 -0.902 RESID 27 (A): C 179.092 179.092 178.658 0.434 RESID 27 (A): CA 50.154 50.154 49.083 1.071 RESID 27 (A): CB 21.950 21.950 20.420 1.530 RESID 27 (A): H 6.962 6.962 8.472 -1.510 RESID 28 (T): N 116.784 116.784 116.435 0.349 RESID 28 (T): HA 3.867 3.867 4.161 -0.294 RESID 28 (T): C 174.957 174.957 175.156 -0.199 RESID 28 (T): CA 64.820 64.820 64.357 0.463 RESID 28 (T): CB 69.197 69.197 69.207 -0.010 RESID 28 (T): H 10.053 10.053 9.255 0.798 RESID 29 (W): N 114.763 114.763 117.673 -2.910 RESID 29 (W): HA 4.522 4.522 4.690 -0.168 RESID 29 (W): C 175.478 175.478 176.093 -0.615 RESID 29 (W): CA 53.505 53.505 55.278 -1.773 RESID 29 (W): CB 29.344 29.344 28.879 0.465 RESID 29 (W): H 6.495 6.495 7.457 -0.962 RESID 30 (C): N 122.729 122.729 121.101 1.628 RESID 30 (C): HA 4.491 4.491 4.455 0.036 RESID 30 (C): CA 58.502 58.502 59.135 -0.633 RESID 30 (C): CB 27.648 27.648 29.724 -2.076 RESID 30 (C): H 6.484 6.484 7.142 -0.658 RESID 33 (C): HA 3.960 3.960 4.139 -0.179 RESID 33 (C): C 176.605 176.605 175.952 0.653 RESID 33 (C): CA 63.563 63.563 60.522 3.041 RESID 33 (C): CB 28.227 28.227 27.108 1.119 RESID 34 (K): N 120.638 120.638 120.413 0.225 RESID 34 (K): HA 3.922 3.922 3.876 0.046 RESID 34 (K): C 178.623 178.623 177.852 0.771 RESID 34 (K): CA 59.122 59.122 58.583 0.539 RESID 34 (K): CB 32.187 32.187 31.710 0.477 RESID 34 (K): H 7.828 7.828 7.228 0.600 RESID 35 (M): N 115.754 115.754 117.777 -2.023 RESID 35 (M): HA 4.230 4.230 4.270 -0.040 RESID 35 (M): C 177.927 177.927 177.654 0.273 RESID 35 (M): CA 56.931 56.931 56.086 0.846 RESID 35 (M): CB 32.038 32.038 32.670 -0.632 RESID 35 (M): H 7.612 7.612 7.451 0.161 RESID 36 (I): N 114.905 114.905 118.756 -3.851 RESID 36 (I): HA 4.252 4.252 3.815 0.437 RESID 36 (I): C 176.681 176.681 177.159 -0.478 RESID 36 (I): CA 60.143 60.143 61.950 -1.807 RESID 36 (I): CB 38.885 38.885 36.975 1.910 RESID 36 (I): H 7.399 7.399 7.450 -0.051 RESID 37 (A): N 125.154 125.154 123.514 1.640 RESID 37 (A): HA 4.079 4.079 3.925 0.154 RESID 37 (A): CA 57.071 57.071 56.705 0.366 RESID 37 (A): CB 15.458 15.458 16.006 -0.548 RESID 37 (A): H 7.587 7.587 7.421 0.166 RESID 38 (P): HA 4.239 4.239 4.276 -0.037 RESID 38 (P): C 179.456 179.456 177.997 1.459 RESID 38 (P): CA 65.187 65.187 64.934 0.253 RESID 38 (P): CB 30.763 30.763 31.681 -0.918 RESID 39 (M): N 117.231 117.231 118.638 -1.407 RESID 39 (M): HA 3.854 3.854 4.226 -0.372 RESID 39 (M): C 177.388 177.388 177.986 -0.598 RESID 39 (M): CA 57.916 57.916 58.110 -0.194 RESID 39 (M): CB 32.238 32.238 32.032 0.206 RESID 39 (M): H 7.051 7.051 7.646 -0.595 RESID 40 (I): N 117.419 117.419 119.434 -2.015 RESID 40 (I): HA 3.675 3.675 3.976 -0.301 RESID 40 (I): C 177.699 177.699 177.556 0.143 RESID 40 (I): CA 63.669 63.669 64.480 -0.811 RESID 40 (I): CB 35.771 35.771 38.222 -2.451 RESID 40 (I): H 7.825 7.825 7.591 0.234 RESID 41 (E): N 119.014 119.014 119.117 -0.103 RESID 41 (E): HA 3.586 3.586 3.667 -0.081 RESID 41 (E): C 180.065 180.065 178.346 1.719 RESID 41 (E): CA 59.407 59.407 58.903 0.504 RESID 41 (E): CB 28.474 28.474 29.180 -0.706 RESID 41 (E): H 7.475 7.475 7.639 -0.164 RESID 42 (K): N 120.988 120.988 120.058 0.930 RESID 42 (K): HA 3.917 3.917 3.992 -0.075 RESID 42 (K): C 179.895 179.895 178.479 1.416 RESID 42 (K): CA 59.034 59.034 58.163 0.871 RESID 42 (K): CB 30.845 30.845 31.971 -1.126 RESID 42 (K): H 7.402 7.402 7.731 -0.329 RESID 43 (F): N 118.946 118.946 118.086 0.860 RESID 43 (F): HA 3.164 3.164 3.954 -0.790 RESID 43 (F): C 177.806 177.806 176.839 0.967 RESID 43 (F): CA 60.022 60.022 60.119 -0.097 RESID 43 (F): CB 37.420 37.420 38.076 -0.656 RESID 43 (F): H 8.270 8.270 7.621 0.649 RESID 44 (S): N 116.035 116.035 113.762 2.273 RESID 44 (S): HA 2.873 2.873 4.309 -1.436 RESID 44 (S): C 175.522 175.522 175.174 0.348 RESID 44 (S): CA 60.173 60.173 59.742 0.431 RESID 44 (S): CB 61.911 61.911 62.413 -0.502 RESID 44 (S): H 7.763 7.763 6.817 0.946 RESID 45 (E): N 120.563 120.563 120.829 -0.266 RESID 45 (E): HA 4.059 4.059 3.943 0.116 RESID 45 (E): C 177.798 177.798 177.807 -0.009 RESID 45 (E): CA 57.303 57.303 58.508 -1.205 RESID 45 (E): CB 29.637 29.637 29.622 0.015 RESID 45 (E): H 6.888 6.888 7.189 -0.301 RESID 46 (Q): N 118.400 118.400 116.845 1.555 RESID 46 (Q): HA 3.927 3.927 4.191 -0.264 RESID 46 (Q): C 175.422 175.422 176.537 -1.115 RESID 46 (Q): CA 57.033 57.033 57.094 -0.061 RESID 46 (Q): CB 29.690 29.690 30.296 -0.606 RESID 46 (Q): H 7.451 7.451 7.476 -0.025 RESID 47 (Y): N 115.979 115.979 114.395 1.584 RESID 47 (Y): HA 4.983 4.983 5.092 -0.109 RESID 47 (Y): CA 56.084 56.084 54.120 1.964 RESID 47 (Y): CB 38.074 38.074 38.405 -0.331 RESID 47 (Y): H 7.433 7.433 7.740 -0.307 RESID 48 (P): HA 4.711 4.711 4.564 0.147 RESID 48 (P): C 177.453 177.453 177.539 -0.086 RESID 48 (P): CA 64.294 64.294 63.834 0.459 RESID 48 (P): CB 31.870 31.870 31.924 -0.054 RESID 49 (Q): N 119.035 119.035 118.664 0.371 RESID 49 (Q): HA 4.360 4.360 4.231 0.129 RESID 49 (Q): C 174.990 174.990 175.360 -0.370 RESID 49 (Q): CA 56.460 56.460 57.307 -0.847 RESID 49 (Q): CB 27.779 27.779 28.831 -1.052 RESID 49 (Q): H 9.617 9.617 8.517 1.100 RESID 50 (A): N 127.008 127.008 120.395 6.613 RESID 50 (A): HA 5.047 5.047 4.623 0.424 RESID 50 (A): C 175.173 175.173 176.283 -1.110 RESID 50 (A): CA 50.049 50.049 50.712 -0.663 RESID 50 (A): CB 22.166 22.166 21.248 0.917 RESID 50 (A): H 8.170 8.170 7.513 0.657 RESID 51 (D): N 120.039 120.039 121.399 -1.360 RESID 51 (D): HA 5.105 5.105 4.594 0.511 RESID 51 (D): C 174.707 174.707 175.096 -0.389 RESID 51 (D): CA 53.004 53.004 53.752 -0.748 RESID 51 (D): CB 44.273 44.273 42.788 1.485 RESID 51 (D): H 8.411 8.411 8.416 -0.005 RESID 52 (F): N 120.670 120.670 121.264 -0.594 RESID 52 (F): HA 5.179 5.179 5.365 -0.186 RESID 52 (F): C 174.633 174.633 174.181 0.452 RESID 52 (F): CA 56.712 56.712 55.627 1.085 RESID 52 (F): CB 41.874 41.874 38.940 2.934 RESID 52 (F): H 8.943 8.943 7.381 1.562 RESID 53 (Y): N 120.949 120.949 123.150 -2.201 RESID 53 (Y): HA 5.477 5.477 5.500 -0.023 RESID 53 (Y): C 174.507 174.507 174.315 0.192 RESID 53 (Y): CA 55.713 55.713 56.693 -0.980 RESID 53 (Y): CB 45.842 45.842 42.858 2.984 RESID 53 (Y): H 9.336 9.336 8.892 0.444 RESID 54 (K): N 115.771 115.771 119.032 -3.261 RESID 54 (K): HA 5.499 5.499 5.451 0.048 RESID 54 (K): C 173.200 173.200 173.560 -0.360 RESID 54 (K): CA 53.495 53.495 54.982 -1.487 RESID 54 (K): CB 35.956 35.956 37.526 -1.570 RESID 54 (K): H 8.451 8.451 9.062 -0.611 RESID 55 (L): N 123.037 123.037 120.164 2.873 RESID 55 (L): HA 4.471 4.471 5.076 -0.605 RESID 55 (L): C 172.053 172.053 173.335 -1.282 RESID 55 (L): CA 55.386 55.386 53.926 1.460 RESID 55 (L): CB 45.813 45.813 46.408 -0.595 RESID 55 (L): H 8.783 8.783 8.597 0.186 RESID 56 (D): N 126.250 126.250 123.491 2.759 RESID 56 (D): HA 4.157 4.157 5.131 -0.974 RESID 56 (D): C 178.219 178.219 177.463 0.756 RESID 56 (D): CA 52.242 52.242 51.359 0.883 RESID 56 (D): CB 40.748 40.748 41.157 -0.409 RESID 56 (D): H 8.580 8.580 8.125 0.455 RESID 57 (V): N 123.015 123.015 126.917 -3.902 RESID 57 (V): HA 3.416 3.416 3.790 -0.374 RESID 57 (V): C 175.672 175.672 177.042 -1.370 RESID 57 (V): CA 64.696 64.696 64.990 -0.295 RESID 57 (V): CB 31.003 31.003 31.534 -0.531 RESID 57 (V): H 8.767 8.767 8.392 0.375 RESID 58 (D): N 118.536 118.536 117.921 0.615 RESID 58 (D): HA 4.695 4.695 4.616 0.079 RESID 58 (D): C 177.541 177.541 177.772 -0.231 RESID 58 (D): CA 56.159 56.159 56.686 -0.527 RESID 58 (D): CB 40.470 40.470 41.325 -0.855 RESID 58 (D): H 8.653 8.653 8.165 0.488 RESID 59 (E): N 119.610 119.610 118.266 1.344 RESID 59 (E): HA 4.353 4.353 4.264 0.089 RESID 59 (E): C 177.106 177.106 177.566 -0.460 RESID 59 (E): CA 57.369 57.369 57.799 -0.430 RESID 59 (E): CB 31.700 31.700 30.725 0.975 RESID 59 (E): H 7.596 7.596 7.787 -0.191 RESID 60 (L): N 121.513 121.513 120.944 0.569 RESID 60 (L): HA 4.912 4.912 4.710 0.202 RESID 60 (L): C 177.050 177.050 177.024 0.026 RESID 60 (L): CA 52.364 52.364 53.701 -1.337 RESID 60 (L): CB 41.622 41.622 42.150 -0.528 RESID 60 (L): H 7.689 7.689 8.070 -0.381 RESID 61 (G): N 111.170 111.170 110.156 1.014 RESID 61 (G): C 176.313 176.313 175.612 0.701 RESID 61 (G): CA 48.223 48.223 47.129 1.095 RESID 61 (G): H 8.218 8.218 8.632 -0.414 RESID 62 (D): N 119.711 119.711 120.160 -0.449 RESID 62 (D): HA 4.318 4.318 4.383 -0.065 RESID 62 (D): C 178.935 178.935 177.845 1.090 RESID 62 (D): CA 56.679 56.679 56.605 0.074 RESID 62 (D): CB 39.263 39.263 40.495 -1.232 RESID 62 (D): H 9.141 9.141 8.514 0.627 RESID 63 (V): N 120.511 120.511 119.822 0.689 RESID 63 (V): HA 3.323 3.323 3.637 -0.314 RESID 63 (V): C 179.266 179.266 177.612 1.654 RESID 63 (V): CA 65.394 65.394 66.397 -1.003 RESID 63 (V): CB 31.292 31.292 31.627 -0.335 RESID 63 (V): H 7.275 7.275 7.711 -0.436 RESID 64 (A): N 122.711 122.711 120.737 1.974 RESID 64 (A): HA 3.790 3.790 3.918 -0.128 RESID 64 (A): C 178.540 178.540 179.872 -1.332 RESID 64 (A): CA 55.885 55.885 55.346 0.539 RESID 64 (A): CB 17.817 17.817 18.375 -0.558 RESID 64 (A): H 7.264 7.264 7.796 -0.532 RESID 65 (Q): N 117.988 117.988 117.368 0.620 RESID 65 (Q): HA 4.057 4.057 4.025 0.032 RESID 65 (Q): C 180.544 180.544 178.435 2.109 RESID 65 (Q): CA 59.009 59.009 58.246 0.763 RESID 65 (Q): CB 28.301 28.301 28.781 -0.480 RESID 65 (Q): H 8.344 8.344 7.859 0.485 RESID 66 (K): N 120.050 120.050 118.453 1.597 RESID 66 (K): HA 4.054 4.054 4.028 0.026 RESID 66 (K): C 176.954 176.954 177.311 -0.357 RESID 66 (K): CA 58.817 58.817 58.193 0.624 RESID 66 (K): CB 32.179 32.179 31.971 0.208 RESID 66 (K): H 7.971 7.971 7.801 0.170 RESID 67 (N): N 114.553 114.553 115.516 -0.963 RESID 67 (N): HA 4.776 4.776 4.451 0.325 RESID 67 (N): C 171.614 171.614 174.816 -3.202 RESID 67 (N): CA 54.080 54.080 52.823 1.257 RESID 67 (N): CB 40.109 40.109 38.575 1.534 RESID 67 (N): H 7.064 7.064 7.305 -0.241 RESID 68 (E): N 114.491 114.491 117.523 -3.032 RESID 68 (E): HA 3.741 3.741 3.939 -0.198 RESID 68 (E): C 175.660 175.660 174.586 1.074 RESID 68 (E): CA 57.006 57.006 57.325 -0.319 RESID 68 (E): CB 26.972 26.972 27.776 -0.803 RESID 68 (E): H 7.755 7.755 7.915 -0.160 RESID 69 (V): N 120.375 120.375 118.463 1.912 RESID 69 (V): HA 3.904 3.904 4.346 -0.442 RESID 69 (V): C 175.415 175.415 174.378 1.037 RESID 69 (V): CA 62.870 62.870 61.250 1.620 RESID 69 (V): CB 30.914 30.914 31.837 -0.923 RESID 69 (V): H 7.787 7.787 8.032 -0.245 RESID 70 (S): N 121.558 121.558 123.711 -2.153 RESID 70 (S): HA 4.488 4.488 4.647 -0.159 RESID 70 (S): C 172.616 172.616 174.648 -2.032 RESID 70 (S): CA 57.728 57.728 58.033 -0.305 RESID 70 (S): CB 64.713 64.713 64.328 0.385 RESID 70 (S): H 8.565 8.565 8.725 -0.160 RESID 71 (A): N 125.848 125.848 124.352 1.496 RESID 71 (A): HA 4.579 4.579 4.652 -0.073 RESID 71 (A): C 175.531 175.531 175.961 -0.430 RESID 71 (A): CA 51.492 51.492 51.562 -0.070 RESID 71 (A): CB 21.362 21.362 20.473 0.889 RESID 71 (A): H 7.861 7.861 7.885 -0.024 RESID 72 (M): N 118.991 118.991 120.654 -1.663 RESID 72 (M): HA 4.879 4.879 4.965 -0.086 RESID 72 (M): CA 51.907 51.907 52.241 -0.334 RESID 72 (M): CB 35.595 35.595 34.821 0.774 RESID 72 (M): H 8.553 8.553 8.456 0.097 RESID 73 (P): HA 5.006 5.006 4.932 0.074 RESID 73 (P): C 176.015 176.015 175.841 0.174 RESID 73 (P): CA 63.029 63.029 61.912 1.117 RESID 73 (P): CB 34.365 34.365 33.461 0.904 RESID 74 (T): N 114.577 114.577 115.939 -1.362 RESID 74 (T): HA 5.013 5.013 5.059 -0.046 RESID 74 (T): C 171.538 171.538 173.399 -1.861 RESID 74 (T): CA 63.556 63.556 62.335 1.221 RESID 74 (T): CB 73.238 73.238 72.071 1.167 RESID 74 (T): H 7.772 7.772 9.107 -1.335 RESID 75 (L): N 131.086 131.086 126.995 4.091 RESID 75 (L): HA 5.486 5.486 5.457 0.029 RESID 75 (L): C 174.827 174.827 175.540 -0.713 RESID 75 (L): CA 53.322 53.322 54.218 -0.896 RESID 75 (L): CB 44.149 44.149 44.009 0.140 RESID 75 (L): H 9.517 9.517 9.350 0.167 RESID 76 (L): N 123.573 123.573 124.471 -0.898 RESID 76 (L): HA 4.903 4.903 4.761 0.142 RESID 76 (L): C 174.229 174.229 175.019 -0.790 RESID 76 (L): CA 53.487 53.487 53.894 -0.407 RESID 76 (L): CB 46.070 46.070 45.303 0.767 RESID 76 (L): H 9.214 9.214 9.113 0.101 RESID 77 (L): N 123.032 123.032 125.837 -2.805 RESID 77 (L): HA 5.248 5.248 5.399 -0.151 RESID 77 (L): C 174.961 174.961 175.751 -0.790 RESID 77 (L): CA 54.729 54.729 53.932 0.797 RESID 77 (L): CB 42.691 42.691 42.560 0.131 RESID 77 (L): H 8.189 8.189 9.173 -0.984 RESID 78 (F): N 121.929 121.929 123.113 -1.184 RESID 78 (F): HA 5.397 5.397 4.942 0.455 RESID 78 (F): C 174.427 174.427 174.186 0.241 RESID 78 (F): CA 56.381 56.381 56.873 -0.492 RESID 78 (F): CB 44.318 44.318 44.279 0.039 RESID 78 (F): H 9.748 9.748 9.372 0.376 RESID 79 (K): N 117.221 117.221 121.157 -3.936 RESID 79 (K): HA 4.813 4.813 5.385 -0.572 RESID 79 (K): C 177.709 177.709 176.564 1.145 RESID 79 (K): CA 57.422 57.422 54.857 2.565 RESID 79 (K): CB 36.270 36.270 35.657 0.612 RESID 79 (K): H 8.741 8.741 9.350 -0.609 RESID 80 (N): N 125.563 125.563 125.320 0.243 RESID 80 (N): HA 4.305 4.305 4.317 -0.012 RESID 80 (N): C 175.395 175.395 175.602 -0.207 RESID 80 (N): CA 54.469 54.469 54.147 0.322 RESID 80 (N): CB 37.671 37.671 36.286 1.385 RESID 80 (N): H 8.890 8.890 9.210 -0.320 RESID 81 (G): N 102.976 102.976 104.563 -1.587 RESID 81 (G): C 173.223 173.223 173.919 -0.696 RESID 81 (G): CA 45.645 45.645 45.270 0.374 RESID 81 (G): H 8.640 8.640 8.767 -0.127 RESID 82 (K): N 119.280 119.280 120.181 -0.901 RESID 82 (K): HA 4.723 4.723 4.726 -0.003 RESID 82 (K): C 174.897 174.897 175.330 -0.433 RESID 82 (K): CA 54.355 54.355 54.305 0.050 RESID 82 (K): CB 35.327 35.327 35.471 -0.144 RESID 82 (K): H 7.583 7.583 7.973 -0.390 RESID 83 (E): N 125.460 125.460 119.749 5.711 RESID 83 (E): HA 3.859 3.859 3.790 0.069 RESID 83 (E): C 177.249 177.249 177.324 -0.075 RESID 83 (E): CA 56.959 56.959 57.713 -0.754 RESID 83 (E): CB 30.512 30.512 30.197 0.315 RESID 83 (E): H 8.818 8.818 8.675 0.143 RESID 84 (V): N 121.989 121.989 113.975 8.014 RESID 84 (V): HA 4.422 4.422 4.376 0.046 RESID 84 (V): C 175.625 175.625 174.896 0.729 RESID 84 (V): CA 61.083 61.083 61.967 -0.884 RESID 84 (V): CB 33.091 33.091 34.457 -1.366 RESID 84 (V): H 9.281 9.281 7.993 1.288 RESID 85 (A): N 121.284 121.284 122.501 -1.217 RESID 85 (A): HA 4.399 4.399 4.571 -0.172 RESID 85 (A): C 173.805 173.805 174.429 -0.624 RESID 85 (A): CA 52.656 52.656 52.302 0.354 RESID 85 (A): CB 21.987 21.987 21.136 0.852 RESID 85 (A): H 7.564 7.564 7.443 0.121 RESID 86 (K): N 119.558 119.558 121.725 -2.167 RESID 86 (K): HA 4.946 4.946 5.273 -0.327 RESID 86 (K): C 174.999 174.999 174.711 0.288 RESID 86 (K): CA 55.339 55.339 54.886 0.453 RESID 86 (K): CB 35.605 35.605 35.505 0.099 RESID 86 (K): H 8.000 8.000 8.331 -0.331 RESID 87 (V): N 126.118 126.118 123.082 3.036 RESID 87 (V): HA 4.703 4.703 4.405 0.298 RESID 87 (V): C 174.516 174.516 175.237 -0.721 RESID 87 (V): CA 61.379 61.379 61.418 -0.039 RESID 87 (V): CB 34.187 34.187 35.318 -1.131 RESID 87 (V): H 9.198 9.198 9.004 0.194 RESID 88 (V): N 128.549 128.549 122.092 6.457 RESID 88 (V): HA 4.454 4.454 4.622 -0.168 RESID 88 (V): C 176.142 176.142 175.479 0.663 RESID 88 (V): CA 61.982 61.982 61.622 0.360 RESID 88 (V): CB 32.641 32.641 30.101 2.540 RESID 88 (V): H 9.031 9.031 8.496 0.535 RESID 89 (G): N 114.516 114.516 108.970 5.546 RESID 89 (G): C 173.063 173.063 173.021 0.042 RESID 89 (G): CA 43.506 43.506 44.870 -1.364 RESID 89 (G): H 8.379 8.379 7.520 0.859 RESID 90 (A): N 122.292 122.292 123.358 -1.066 RESID 90 (A): HA 4.195 4.195 4.138 0.057 RESID 90 (A): C 174.897 174.897 176.385 -1.488 RESID 90 (A): CA 50.439 50.439 52.536 -2.097 RESID 90 (A): CB 17.881 17.881 18.860 -0.979 RESID 90 (A): H 8.592 8.592 8.535 0.057 RESID 91 (N): N 120.220 120.220 124.254 -4.034 RESID 91 (N): HA 5.111 5.111 5.018 0.093 RESID 91 (N): CA 50.012 50.012 49.453 0.559 RESID 91 (N): CB 38.978 38.978 39.301 -0.323 RESID 91 (N): H 7.386 7.386 8.572 -1.186 RESID 92 (P): HA 4.028 4.028 4.098 -0.070 RESID 92 (P): CA 62.097 62.097 66.426 -4.329 RESID 93 (A): HA 4.095 4.095 4.278 -0.183 RESID 93 (A): C 180.205 180.205 179.673 0.532 RESID 93 (A): CA 55.166 55.166 54.382 0.784 RESID 93 (A): CB 17.981 17.981 18.126 -0.145 RESID 94 (A): N 120.499 120.499 122.519 -2.020 RESID 94 (A): HA 4.061 4.061 4.191 -0.130 RESID 94 (A): C 180.917 180.917 179.980 0.937 RESID 94 (A): CA 54.260 54.260 54.824 -0.564 RESID 94 (A): CB 18.798 18.798 18.386 0.412 RESID 94 (A): H 7.223 7.223 8.251 -1.028 RESID 95 (I): N 119.397 119.397 118.322 1.075 RESID 95 (I): HA 3.352 3.352 3.742 -0.390 RESID 95 (I): C 176.217 176.217 177.888 -1.671 RESID 95 (I): CA 65.953 65.953 63.416 2.537 RESID 95 (I): CB 38.380 38.380 36.998 1.382 RESID 95 (I): H 7.772 7.772 8.766 -0.994 RESID 96 (K): N 118.919 118.919 119.414 -0.495 RESID 96 (K): HA 3.017 3.017 4.231 -1.214 RESID 96 (K): C 177.824 177.824 179.916 -2.092 RESID 96 (K): CA 60.626 60.626 59.362 1.264 RESID 96 (K): CB 32.165 32.165 32.082 0.083 RESID 96 (K): H 8.112 8.112 7.608 0.504 RESID 97 (Q): N 115.480 115.480 119.388 -3.908 RESID 97 (Q): HA 3.852 3.852 4.189 -0.337 RESID 97 (Q): C 178.014 178.014 177.415 0.599 RESID 97 (Q): CA 58.583 58.583 58.785 -0.202 RESID 97 (Q): CB 28.344 28.344 28.746 -0.402 RESID 97 (Q): H 7.686 7.686 8.179 -0.493 RESID 98 (A): N 120.911 120.911 123.342 -2.431 RESID 98 (A): HA 3.930 3.930 4.053 -0.123 RESID 98 (A): C 179.544 179.544 179.600 -0.056 RESID 98 (A): CA 54.749 54.749 54.898 -0.149 RESID 98 (A): CB 17.915 17.915 18.085 -0.170 RESID 98 (A): H 7.446 7.446 7.219 0.227 RESID 99 (I): N 117.780 117.780 118.305 -0.525 RESID 99 (I): HA 3.047 3.047 3.497 -0.450 RESID 99 (I): C 177.087 177.087 177.844 -0.757 RESID 99 (I): CA 65.459 65.459 65.550 -0.091 RESID 99 (I): CB 38.132 38.132 37.527 0.605 RESID 99 (I): H 7.735 7.735 8.413 -0.678 RESID 100 (A): N 119.516 119.516 120.440 -0.924 RESID 100 (A): C 180.431 180.431 178.373 2.058 RESID 100 (A): CA 55.245 55.245 54.356 0.889 RESID 100 (A): CB 18.293 18.293 18.081 0.211 RESID 100 (A): H 8.214 8.214 7.735 0.479 RESID 101 (A): N 115.674 115.674 121.387 -5.713 RESID 101 (A): HA 4.070 4.070 4.107 -0.037 RESID 101 (A): C 178.213 178.213 179.213 -1.000 RESID 101 (A): CA 53.884 53.884 54.074 -0.190 RESID 101 (A): CB 19.043 19.043 19.358 -0.315 RESID 101 (A): H 7.619 7.619 7.727 -0.108 RESID 102 (N): N 115.986 115.986 114.649 1.337 RESID 102 (N): HA 4.784 4.784 4.599 0.185 RESID 102 (N): C 172.740 172.740 176.025 -3.285 RESID 102 (N): CA 54.300 54.300 54.084 0.216 RESID 102 (N): CB 42.889 42.889 39.458 3.432 RESID 102 (N): H 7.116 7.116 8.353 -1.237 N HA C CA CB H RESID 3 (T): 1.161 -0.197 0.058 0.156 -0.145 -0.723 RESID 4 (Q): 4.302 -0.153 1.103 -0.845 -0.398 0.479 RESID 5 (F): 0.244 -0.053 -0.351 2.346 0.425 0.005 RESID 6 (K): 1.574 0.058 1.079 -0.421 0.136 1.228 RESID 7 (T): -0.680 -0.040 0.024 -0.136 0.984 0.103 RESID 8 (A): 1.500 -0.460 0.062 0.179 0.120 0.128 RESID 9 (S): -2.673 0.057 0.058 -0.704 -0.031 -0.195 RESID 10 (E): 0.538 0.014 0.591 -0.452 1.871 -0.019 RESID 11 (F): 1.214 -0.028 -2.168 -0.129 -1.052 -0.496 RESID 12 (D): -0.504 -0.284 0.161 -0.145 -0.390 -0.696 RESID 13 (S): -3.497 -0.063 0.437 -0.206 0.072 -0.595 RESID 14 (A): 1.875 0.069 0.365 0.624 0.396 0.362 RESID 15 (I): -12.293 0.042 -1.822 1.743 1.795 -0.743 RESID 16 (A): 3.016 -0.114 0.122 -0.489 -0.005 -0.840 RESID 17 (Q): -3.254 0.003 ----- 0.314 4.453 -0.219 RESID 18 (D): 0.207 -0.033 0.242 0.043 -0.426 0.004 RESID 19 (K): 2.716 -0.146 -1.658 0.688 -0.689 0.270 RESID 20 (L): -2.913 -0.141 -1.147 1.169 0.232 -0.102 RESID 21 (V): 0.776 -0.315 -0.398 0.640 2.308 -0.006 RESID 22 (V): 1.489 -0.173 0.011 0.228 0.257 -0.163 RESID 23 (V): -2.430 -0.542 -1.002 1.935 0.867 0.524 RESID 24 (A): -0.630 0.118 -0.781 0.259 -0.341 -0.452 RESID 25 (F): -2.528 -0.575 0.156 1.725 -1.419 0.088 RESID 26 (Y): 0.308 0.449 -1.526 -1.018 2.138 0.538 RESID 27 (A): -3.659 -0.902 0.434 1.071 1.530 -1.510 RESID 28 (T): 0.349 -0.294 -0.199 0.463 -0.010 0.798 RESID 29 (W): -2.910 -0.168 -0.615 -1.773 0.465 -0.962 RESID 30 (C): 1.628 0.036 ----- -0.633 -2.076 -0.658 RESID 33 (C): ----- -0.179 0.653 3.041 1.119 ----- RESID 34 (K): 0.225 0.046 0.771 0.539 0.477 0.600 RESID 35 (M): -2.023 -0.040 0.273 0.846 -0.632 0.161 RESID 36 (I): -3.851 0.437 -0.478 -1.807 1.910 -0.051 RESID 37 (A): 1.640 0.154 ----- 0.366 -0.548 0.166 RESID 38 (P): ----- -0.037 1.459 0.253 -0.918 ----- RESID 39 (M): -1.407 -0.372 -0.598 -0.194 0.206 -0.595 RESID 40 (I): -2.015 -0.301 0.143 -0.811 -2.451 0.234 RESID 41 (E): -0.103 -0.081 1.719 0.504 -0.706 -0.164 RESID 42 (K): 0.930 -0.075 1.416 0.871 -1.126 -0.329 RESID 43 (F): 0.860 -0.790 0.967 -0.097 -0.656 0.649 RESID 44 (S): 2.273 -1.436 0.348 0.431 -0.502 0.946 RESID 45 (E): -0.266 0.116 -0.009 -1.205 0.015 -0.301 RESID 46 (Q): 1.555 -0.264 -1.115 -0.061 -0.606 -0.025 RESID 47 (Y): 1.584 -0.109 ----- 1.964 -0.331 -0.307 RESID 48 (P): ----- 0.147 -0.086 0.459 -0.054 ----- RESID 49 (Q): 0.371 0.129 -0.370 -0.847 -1.052 1.100 RESID 50 (A): 6.613 0.424 -1.110 -0.663 0.917 0.657 RESID 51 (D): -1.360 0.511 -0.389 -0.748 1.485 -0.005 RESID 52 (F): -0.594 -0.186 0.452 1.085 2.934 1.562 RESID 53 (Y): -2.201 -0.023 0.192 -0.980 2.984 0.444 RESID 54 (K): -3.261 0.048 -0.360 -1.487 -1.570 -0.611 RESID 55 (L): 2.873 -0.605 -1.282 1.460 -0.595 0.186 RESID 56 (D): 2.759 -0.974 0.756 0.883 -0.409 0.455 RESID 57 (V): -3.902 -0.374 -1.370 -0.295 -0.531 0.375 RESID 58 (D): 0.615 0.079 -0.231 -0.527 -0.855 0.488 RESID 59 (E): 1.344 0.089 -0.460 -0.430 0.975 -0.191 RESID 60 (L): 0.569 0.202 0.026 -1.337 -0.528 -0.381 RESID 61 (G): 1.014 ----- 0.701 1.095 ----- -0.414 RESID 62 (D): -0.449 -0.065 1.090 0.074 -1.232 0.627 RESID 63 (V): 0.689 -0.314 1.654 -1.003 -0.335 -0.436 RESID 64 (A): 1.974 -0.128 -1.332 0.539 -0.558 -0.532 RESID 65 (Q): 0.620 0.032 2.109 0.763 -0.480 0.485 RESID 66 (K): 1.597 0.026 -0.357 0.624 0.208 0.170 RESID 67 (N): -0.963 0.325 -3.202 1.257 1.534 -0.241 RESID 68 (E): -3.032 -0.198 1.074 -0.319 -0.803 -0.160 RESID 69 (V): 1.912 -0.442 1.037 1.620 -0.923 -0.245 RESID 70 (S): -2.153 -0.159 -2.032 -0.305 0.385 -0.160 RESID 71 (A): 1.496 -0.073 -0.430 -0.070 0.889 -0.024 RESID 72 (M): -1.663 -0.086 ----- -0.334 0.774 0.097 RESID 73 (P): ----- 0.074 0.174 1.117 0.904 ----- RESID 74 (T): -1.362 -0.046 -1.861 1.221 1.167 -1.335 RESID 75 (L): 4.091 0.029 -0.713 -0.896 0.140 0.167 RESID 76 (L): -0.898 0.142 -0.790 -0.407 0.767 0.101 RESID 77 (L): -2.805 -0.151 -0.790 0.797 0.131 -0.984 RESID 78 (F): -1.184 0.455 0.241 -0.492 0.039 0.376 RESID 79 (K): -3.936 -0.572 1.145 2.565 0.612 -0.609 RESID 80 (N): 0.243 -0.012 -0.207 0.322 1.385 -0.320 RESID 81 (G): -1.587 ----- -0.696 0.374 ----- -0.127 RESID 82 (K): -0.901 -0.003 -0.433 0.050 -0.144 -0.390 RESID 83 (E): 5.711 0.069 -0.075 -0.754 0.315 0.143 RESID 84 (V): 8.014 0.046 0.729 -0.884 -1.366 1.288 RESID 85 (A): -1.217 -0.172 -0.624 0.354 0.852 0.121 RESID 86 (K): -2.167 -0.327 0.288 0.453 0.099 -0.331 RESID 87 (V): 3.036 0.298 -0.721 -0.039 -1.131 0.194 RESID 88 (V): 6.457 -0.168 0.663 0.360 2.540 0.535 RESID 89 (G): 5.546 ----- 0.042 -1.364 ----- 0.859 RESID 90 (A): -1.066 0.057 -1.488 -2.097 -0.979 0.057 RESID 91 (N): -4.034 0.093 ----- 0.559 -0.323 -1.186 RESID 92 (P): ----- -0.070 ----- -4.329 ----- ----- RESID 93 (A): ----- -0.183 0.532 0.784 -0.145 ----- RESID 94 (A): -2.020 -0.130 0.937 -0.564 0.412 -1.028 RESID 95 (I): 1.075 -0.390 -1.671 2.537 1.382 -0.994 RESID 96 (K): -0.495 -1.214 -2.092 1.264 0.083 0.504 RESID 97 (Q): -3.908 -0.337 0.599 -0.202 -0.402 -0.493 RESID 98 (A): -2.431 -0.123 -0.056 -0.149 -0.170 0.227 RESID 99 (I): -0.525 -0.450 -0.757 -0.091 0.605 -0.678 RESID 100 (A): -0.924 ----- 2.058 0.889 0.211 0.479 RESID 101 (A): -5.713 -0.037 -1.000 -0.190 -0.315 -0.108 RESID 102 (N): 1.337 0.185 -3.285 0.216 3.432 -1.237 DATA CS_STAT_INFO N RMS: 2.850 ppm Count: 93 Average Difference: 0.129 +/- 2.863 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 101 Average Difference: 0.106 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 92 Average Difference: 0.174 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 99 Average Difference: -0.122 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 95 Average Difference: -0.209 +/- 1.162 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 93 Average Difference: 0.044 +/- 0.590 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.020 125.020 127.616 -2.596 RESID 2 (V): HA 4.078 4.078 4.247 -0.169 RESID 2 (V): C 175.261 175.261 176.088 -0.827 RESID 2 (V): CA 61.049 61.049 61.943 -0.894 RESID 2 (V): CB 32.667 32.667 33.289 -0.622 RESID 2 (V): H 8.590 8.590 8.487 0.103 RESID 3 (T): N 125.759 125.759 124.822 0.937 RESID 3 (T): HA 4.138 4.138 4.440 -0.302 RESID 3 (T): C 173.129 173.129 172.838 0.291 RESID 3 (T): CA 62.804 62.804 62.642 0.162 RESID 3 (T): CB 69.547 69.547 69.667 -0.120 RESID 3 (T): H 7.778 7.778 8.448 -0.670 RESID 4 (Q): N 127.746 127.746 124.216 3.530 RESID 4 (Q): HA 4.739 4.739 4.980 -0.241 RESID 4 (Q): C 176.754 176.754 175.491 1.263 RESID 4 (Q): CA 54.435 54.435 54.853 -0.418 RESID 4 (Q): CB 29.530 29.530 30.031 -0.501 RESID 4 (Q): H 8.975 8.975 8.471 0.504 RESID 5 (F): N 126.242 126.242 126.678 -0.436 RESID 5 (F): HA 4.817 4.817 4.631 0.186 RESID 5 (F): C 176.102 176.102 175.498 0.604 RESID 5 (F): CA 58.528 58.528 57.090 1.438 RESID 5 (F): CB 40.520 40.520 41.056 -0.536 RESID 5 (F): H 8.422 8.422 8.645 -0.223 RESID 6 (K): N 119.482 119.482 118.058 1.424 RESID 6 (K): HA 4.621 4.621 4.542 0.079 RESID 6 (K): C 176.994 176.994 176.110 0.884 RESID 6 (K): CA 56.015 56.015 56.578 -0.563 RESID 6 (K): CB 34.132 34.132 34.101 0.031 RESID 6 (K): H 9.822 9.822 8.626 1.196 RESID 7 (T): N 107.464 107.464 110.032 -2.568 RESID 7 (T): HA 4.597 4.597 4.585 0.013 RESID 7 (T): C 173.921 173.921 173.980 -0.059 RESID 7 (T): CA 59.155 59.155 59.676 -0.521 RESID 7 (T): CB 72.660 72.660 71.512 1.148 RESID 7 (T): H 7.484 7.484 7.739 -0.255 RESID 8 (A): N 123.987 123.987 121.717 2.270 RESID 8 (A): HA 3.709 3.709 3.939 -0.230 RESID 8 (A): C 179.409 179.409 178.901 0.508 RESID 8 (A): CA 55.002 55.002 55.184 -0.182 RESID 8 (A): CB 18.090 18.090 18.111 -0.021 RESID 8 (A): H 9.031 9.031 8.928 0.103 RESID 9 (S): N 112.387 112.387 114.009 -1.622 RESID 9 (S): HA 4.127 4.127 4.056 0.071 RESID 9 (S): C 177.070 177.070 176.700 0.370 RESID 9 (S): CA 61.109 61.109 61.644 -0.534 RESID 9 (S): CB 62.226 62.226 62.822 -0.596 RESID 9 (S): H 8.161 8.161 7.844 0.317 RESID 10 (E): N 121.941 121.941 121.455 0.486 RESID 10 (E): HA 3.851 3.851 3.873 -0.022 RESID 10 (E): C 178.776 178.776 178.320 0.456 RESID 10 (E): CA 58.683 58.683 59.320 -0.637 RESID 10 (E): CB 31.004 31.004 29.121 1.883 RESID 10 (E): H 7.522 7.522 7.483 0.039 RESID 11 (F): N 120.541 120.541 119.594 0.947 RESID 11 (F): HA 2.846 2.846 2.698 0.148 RESID 11 (F): C 174.944 174.944 176.844 -1.900 RESID 11 (F): CA 60.707 60.707 60.601 0.106 RESID 11 (F): CB 37.738 37.738 38.828 -1.090 RESID 11 (F): H 6.624 6.624 7.175 -0.551 RESID 12 (D): N 117.847 117.847 118.518 -0.671 RESID 12 (D): HA 3.831 3.831 4.123 -0.292 RESID 12 (D): C 178.767 178.767 178.573 0.194 RESID 12 (D): CA 57.218 57.218 57.366 -0.148 RESID 12 (D): CB 40.299 40.299 40.706 -0.407 RESID 12 (D): H 7.637 7.637 8.506 -0.869 RESID 13 (S): N 111.904 111.904 115.350 -3.446 RESID 13 (S): HA 4.034 4.034 4.114 -0.080 RESID 13 (S): C 176.341 176.341 176.185 0.156 RESID 13 (S): CA 60.857 60.857 61.174 -0.317 RESID 13 (S): CB 63.144 63.144 63.171 -0.027 RESID 13 (S): H 7.539 7.539 8.054 -0.515 RESID 14 (A): N 123.793 123.793 122.565 1.228 RESID 14 (A): HA 4.027 4.027 3.971 0.056 RESID 14 (A): C 180.358 180.358 179.534 0.824 RESID 14 (A): CA 54.840 54.840 54.221 0.619 RESID 14 (A): CB 18.826 18.826 18.412 0.414 RESID 14 (A): H 7.647 7.647 7.408 0.239 RESID 15 (I): N 106.782 106.782 119.179 -12.397 RESID 15 (I): HA 3.720 3.720 3.577 0.143 RESID 15 (I): C 176.012 176.012 177.727 -1.715 RESID 15 (I): CA 63.495 63.495 61.786 1.709 RESID 15 (I): CB 37.795 37.795 36.064 1.731 RESID 15 (I): H 7.146 7.146 7.648 -0.502 RESID 16 (A): N 122.248 122.248 119.077 3.171 RESID 16 (A): HA 4.031 4.031 4.161 -0.130 RESID 16 (A): C 177.072 177.072 176.927 0.145 RESID 16 (A): CA 51.750 51.750 52.045 -0.295 RESID 16 (A): CB 18.370 18.370 18.234 0.136 RESID 16 (A): H 6.627 6.627 7.359 -0.732 RESID 17 (Q): N 115.254 115.254 118.841 -3.587 RESID 17 (Q): HA 4.219 4.219 4.249 -0.030 RESID 17 (Q): CA 55.898 55.898 55.306 0.592 RESID 17 (Q): CB 33.964 33.964 29.671 4.293 RESID 17 (Q): H 7.136 7.136 7.314 -0.178 RESID 18 (D): N 122.840 122.840 119.806 3.034 RESID 18 (D): HA 4.532 4.532 4.489 0.043 RESID 18 (D): C 175.348 175.348 175.213 0.135 RESID 18 (D): CA 53.510 53.510 53.518 -0.008 RESID 18 (D): CB 39.050 39.050 38.988 0.062 RESID 18 (D): H 8.644 8.644 8.678 -0.034 RESID 19 (K): N 118.503 118.503 114.981 3.522 RESID 19 (K): HA 4.383 4.383 4.553 -0.170 RESID 19 (K): C 173.289 173.289 175.074 -1.785 RESID 19 (K): CA 54.721 54.721 54.150 0.571 RESID 19 (K): CB 34.216 34.216 34.484 -0.268 RESID 19 (K): H 7.939 7.939 7.450 0.489 RESID 20 (L): N 120.813 120.813 123.801 -2.988 RESID 20 (L): HA 4.709 4.709 4.910 -0.201 RESID 20 (L): C 174.429 174.429 175.886 -1.457 RESID 20 (L): CA 55.787 55.787 54.971 0.816 RESID 20 (L): CB 41.561 41.561 41.775 -0.214 RESID 20 (L): H 8.625 8.625 8.810 -0.185 RESID 21 (V): N 128.813 128.813 128.602 0.211 RESID 21 (V): HA 4.265 4.265 4.282 -0.017 RESID 21 (V): C 174.618 174.618 175.044 -0.426 RESID 21 (V): CA 61.583 61.583 61.759 -0.176 RESID 21 (V): CB 34.577 34.577 31.896 2.681 RESID 21 (V): H 9.251 9.251 9.136 0.115 RESID 22 (V): N 130.243 130.243 129.761 0.482 RESID 22 (V): HA 4.263 4.263 4.260 0.003 RESID 22 (V): C 174.802 174.802 174.688 0.114 RESID 22 (V): CA 61.642 61.642 62.480 -0.838 RESID 22 (V): CB 32.824 32.824 31.649 1.175 RESID 22 (V): H 8.969 8.969 9.292 -0.323 RESID 23 (V): N 125.526 125.526 128.849 -3.323 RESID 23 (V): HA 4.652 4.652 4.920 -0.268 RESID 23 (V): C 174.086 174.086 174.801 -0.715 RESID 23 (V): CA 61.783 61.783 60.691 1.092 RESID 23 (V): CB 34.424 34.424 33.078 1.346 RESID 23 (V): H 9.555 9.555 8.770 0.785 RESID 24 (A): N 130.468 130.468 131.782 -1.314 RESID 24 (A): HA 5.003 5.003 4.906 0.097 RESID 24 (A): C 175.093 175.093 175.900 -0.807 RESID 24 (A): CA 51.109 51.109 50.697 0.412 RESID 24 (A): CB 19.543 19.543 19.751 -0.208 RESID 24 (A): H 9.004 9.004 9.434 -0.430 RESID 25 (F): N 124.289 124.289 126.780 -2.491 RESID 25 (F): HA 5.019 5.019 5.396 -0.377 RESID 25 (F): C 174.794 174.794 174.626 0.168 RESID 25 (F): CA 57.620 57.620 55.859 1.761 RESID 25 (F): CB 39.765 39.765 40.514 -0.749 RESID 25 (F): H 9.455 9.455 9.135 0.320 RESID 26 (Y): N 120.967 120.967 121.387 -0.420 RESID 26 (Y): HA 5.351 5.351 4.916 0.435 RESID 26 (Y): C 171.352 171.352 172.834 -1.482 RESID 26 (Y): CA 54.831 54.831 55.422 -0.591 RESID 26 (Y): CB 42.934 42.934 40.935 1.998 RESID 26 (Y): H 8.908 8.908 8.330 0.578 RESID 27 (A): N 119.133 119.133 122.833 -3.700 RESID 27 (A): HA 4.559 4.559 5.466 -0.907 RESID 27 (A): C 179.092 179.092 178.785 0.307 RESID 27 (A): CA 50.154 50.154 49.050 1.104 RESID 27 (A): CB 21.950 21.950 20.771 1.179 RESID 27 (A): H 6.962 6.962 8.463 -1.501 RESID 28 (T): N 116.784 116.784 118.159 -1.375 RESID 28 (T): HA 3.867 3.867 4.152 -0.285 RESID 28 (T): C 174.957 174.957 175.726 -0.769 RESID 28 (T): CA 64.820 64.820 64.808 0.011 RESID 28 (T): CB 69.197 69.197 68.936 0.261 RESID 28 (T): H 10.053 10.053 9.383 0.670 RESID 29 (W): N 114.763 114.763 118.550 -3.787 RESID 29 (W): HA 4.522 4.522 4.695 -0.173 RESID 29 (W): C 175.478 175.478 176.091 -0.613 RESID 29 (W): CA 53.505 53.505 55.599 -2.094 RESID 29 (W): CB 29.344 29.344 28.551 0.793 RESID 29 (W): H 6.495 6.495 7.599 -1.104 RESID 30 (C): N 122.729 122.729 121.067 1.662 RESID 30 (C): HA 4.491 4.491 4.314 0.177 RESID 30 (C): CA 58.502 58.502 58.676 -0.174 RESID 30 (C): CB 27.648 27.648 29.552 -1.904 RESID 30 (C): H 6.484 6.484 7.363 -0.879 RESID 33 (C): HA 3.960 3.960 4.145 -0.185 RESID 33 (C): C 176.605 176.605 175.691 0.914 RESID 33 (C): CA 63.563 63.563 60.791 2.772 RESID 33 (C): CB 28.227 28.227 27.273 0.954 RESID 34 (K): N 120.638 120.638 119.442 1.196 RESID 34 (K): HA 3.922 3.922 3.911 0.011 RESID 34 (K): C 178.623 178.623 177.371 1.252 RESID 34 (K): CA 59.122 59.122 58.188 0.934 RESID 34 (K): CB 32.187 32.187 31.302 0.885 RESID 34 (K): H 7.828 7.828 7.249 0.579 RESID 35 (M): N 115.754 115.754 118.694 -2.940 RESID 35 (M): HA 4.230 4.230 4.347 -0.117 RESID 35 (M): C 177.927 177.927 177.236 0.691 RESID 35 (M): CA 56.931 56.931 55.703 1.228 RESID 35 (M): CB 32.038 32.038 33.157 -1.119 RESID 35 (M): H 7.612 7.612 7.535 0.077 RESID 36 (I): N 114.905 114.905 119.274 -4.369 RESID 36 (I): HA 4.252 4.252 3.772 0.480 RESID 36 (I): C 176.681 176.681 177.229 -0.548 RESID 36 (I): CA 60.143 60.143 62.344 -2.201 RESID 36 (I): CB 38.885 38.885 37.104 1.781 RESID 36 (I): H 7.399 7.399 7.449 -0.050 RESID 37 (A): N 125.154 125.154 123.296 1.858 RESID 37 (A): HA 4.079 4.079 3.896 0.183 RESID 37 (A): CA 57.071 57.071 56.851 0.220 RESID 37 (A): CB 15.458 15.458 16.015 -0.556 RESID 37 (A): H 7.587 7.587 7.397 0.190 RESID 38 (P): HA 4.239 4.239 4.271 -0.032 RESID 38 (P): C 179.456 179.456 178.165 1.291 RESID 38 (P): CA 65.187 65.187 64.993 0.194 RESID 38 (P): CB 30.763 30.763 31.498 -0.736 RESID 39 (M): N 117.231 117.231 118.799 -1.568 RESID 39 (M): HA 3.854 3.854 4.002 -0.148 RESID 39 (M): C 177.388 177.388 177.497 -0.109 RESID 39 (M): CA 57.916 57.916 59.162 -1.246 RESID 39 (M): CB 32.238 32.238 32.441 -0.203 RESID 39 (M): H 7.051 7.051 7.604 -0.553 RESID 40 (I): N 117.419 117.419 118.698 -1.279 RESID 40 (I): HA 3.675 3.675 2.007 1.667 RESID 40 (I): C 177.699 177.699 177.103 0.596 RESID 40 (I): CA 63.669 63.669 64.415 -0.746 RESID 40 (I): CB 35.771 35.771 37.775 -2.004 RESID 40 (I): H 7.825 7.825 7.226 0.599 RESID 41 (E): N 119.014 119.014 119.366 -0.352 RESID 41 (E): HA 3.586 3.586 3.831 -0.245 RESID 41 (E): C 180.065 180.065 178.260 1.805 RESID 41 (E): CA 59.407 59.407 58.783 0.624 RESID 41 (E): CB 28.474 28.474 29.477 -1.003 RESID 41 (E): H 7.475 7.475 7.451 0.024 RESID 42 (K): N 120.988 120.988 120.018 0.970 RESID 42 (K): HA 3.917 3.917 4.018 -0.101 RESID 42 (K): C 179.895 179.895 178.813 1.082 RESID 42 (K): CA 59.034 59.034 57.787 1.247 RESID 42 (K): CB 30.845 30.845 31.621 -0.776 RESID 42 (K): H 7.402 7.402 7.443 -0.041 RESID 43 (F): N 118.946 118.946 118.963 -0.017 RESID 43 (F): HA 3.164 3.164 3.965 -0.801 RESID 43 (F): C 177.806 177.806 177.579 0.227 RESID 43 (F): CA 60.022 60.022 58.671 1.351 RESID 43 (F): CB 37.420 37.420 37.846 -0.426 RESID 43 (F): H 8.270 8.270 7.695 0.575 RESID 44 (S): N 116.035 116.035 111.965 4.070 RESID 44 (S): HA 2.873 2.873 4.325 -1.452 RESID 44 (S): C 175.522 175.522 176.177 -0.655 RESID 44 (S): CA 60.173 60.173 60.128 0.045 RESID 44 (S): CB 61.911 61.911 63.206 -1.295 RESID 44 (S): H 7.763 7.763 7.666 0.097 RESID 45 (E): N 120.563 120.563 121.934 -1.371 RESID 45 (E): HA 4.059 4.059 4.018 0.041 RESID 45 (E): C 177.798 177.798 177.441 0.357 RESID 45 (E): CA 57.303 57.303 58.823 -1.520 RESID 45 (E): CB 29.637 29.637 29.621 0.016 RESID 45 (E): H 6.888 6.888 7.591 -0.703 RESID 46 (Q): N 118.400 118.400 116.853 1.547 RESID 46 (Q): HA 3.927 3.927 4.112 -0.185 RESID 46 (Q): C 175.422 175.422 176.405 -0.983 RESID 46 (Q): CA 57.033 57.033 57.402 -0.369 RESID 46 (Q): CB 29.690 29.690 30.273 -0.583 RESID 46 (Q): H 7.451 7.451 7.433 0.018 RESID 47 (Y): N 115.979 115.979 114.580 1.399 RESID 47 (Y): HA 4.983 4.983 5.088 -0.105 RESID 47 (Y): CA 56.084 56.084 53.643 2.441 RESID 47 (Y): CB 38.074 38.074 37.998 0.076 RESID 47 (Y): H 7.433 7.433 7.449 -0.016 RESID 48 (P): HA 4.711 4.711 4.588 0.123 RESID 48 (P): C 177.453 177.453 177.453 0.000 RESID 48 (P): CA 64.294 64.294 63.749 0.545 RESID 48 (P): CB 31.870 31.870 31.992 -0.122 RESID 49 (Q): N 119.035 119.035 118.589 0.446 RESID 49 (Q): HA 4.360 4.360 4.236 0.124 RESID 49 (Q): C 174.990 174.990 175.354 -0.364 RESID 49 (Q): CA 56.460 56.460 57.071 -0.611 RESID 49 (Q): CB 27.779 27.779 28.833 -1.054 RESID 49 (Q): H 9.617 9.617 8.385 1.232 RESID 50 (A): N 127.008 127.008 120.877 6.131 RESID 50 (A): HA 5.047 5.047 4.585 0.462 RESID 50 (A): C 175.173 175.173 175.624 -0.451 RESID 50 (A): CA 50.049 50.049 50.917 -0.869 RESID 50 (A): CB 22.166 22.166 21.727 0.439 RESID 50 (A): H 8.170 8.170 7.438 0.732 RESID 51 (D): N 120.039 120.039 119.869 0.170 RESID 51 (D): HA 5.105 5.105 4.515 0.590 RESID 51 (D): C 174.707 174.707 174.804 -0.097 RESID 51 (D): CA 53.004 53.004 53.860 -0.856 RESID 51 (D): CB 44.273 44.273 44.059 0.214 RESID 51 (D): H 8.411 8.411 8.683 -0.272 RESID 52 (F): N 120.670 120.670 118.668 2.002 RESID 52 (F): HA 5.179 5.179 5.073 0.106 RESID 52 (F): C 174.633 174.633 173.884 0.749 RESID 52 (F): CA 56.712 56.712 55.283 1.429 RESID 52 (F): CB 41.874 41.874 39.786 2.088 RESID 52 (F): H 8.943 8.943 7.110 1.833 RESID 53 (Y): N 120.949 120.949 122.610 -1.661 RESID 53 (Y): HA 5.477 5.477 5.580 -0.103 RESID 53 (Y): C 174.507 174.507 174.317 0.190 RESID 53 (Y): CA 55.713 55.713 56.563 -0.850 RESID 53 (Y): CB 45.842 45.842 42.869 2.973 RESID 53 (Y): H 9.336 9.336 9.209 0.127 RESID 54 (K): N 115.771 115.771 118.851 -3.080 RESID 54 (K): HA 5.499 5.499 5.428 0.071 RESID 54 (K): C 173.200 173.200 173.561 -0.361 RESID 54 (K): CA 53.495 53.495 55.073 -1.578 RESID 54 (K): CB 35.956 35.956 37.462 -1.506 RESID 54 (K): H 8.451 8.451 9.098 -0.647 RESID 55 (L): N 123.037 123.037 120.112 2.925 RESID 55 (L): HA 4.471 4.471 5.114 -0.643 RESID 55 (L): C 172.053 172.053 173.285 -1.232 RESID 55 (L): CA 55.386 55.386 53.833 1.553 RESID 55 (L): CB 45.813 45.813 46.527 -0.714 RESID 55 (L): H 8.783 8.783 8.603 0.180 RESID 56 (D): N 126.250 126.250 122.793 3.457 RESID 56 (D): HA 4.157 4.157 5.094 -0.937 RESID 56 (D): C 178.219 178.219 177.312 0.907 RESID 56 (D): CA 52.242 52.242 51.537 0.705 RESID 56 (D): CB 40.748 40.748 41.418 -0.670 RESID 56 (D): H 8.580 8.580 8.158 0.422 RESID 57 (V): N 123.015 123.015 127.658 -4.643 RESID 57 (V): HA 3.416 3.416 3.758 -0.342 RESID 57 (V): C 175.672 175.672 176.703 -1.031 RESID 57 (V): CA 64.696 64.696 65.276 -0.580 RESID 57 (V): CB 31.003 31.003 31.889 -0.886 RESID 57 (V): H 8.767 8.767 8.539 0.228 RESID 58 (D): N 118.536 118.536 117.709 0.827 RESID 58 (D): HA 4.695 4.695 4.569 0.126 RESID 58 (D): C 177.541 177.541 177.615 -0.074 RESID 58 (D): CA 56.159 56.159 56.833 -0.674 RESID 58 (D): CB 40.470 40.470 41.304 -0.834 RESID 58 (D): H 8.653 8.653 8.203 0.450 RESID 59 (E): N 119.610 119.610 118.051 1.559 RESID 59 (E): HA 4.353 4.353 4.294 0.059 RESID 59 (E): C 177.106 177.106 177.346 -0.240 RESID 59 (E): CA 57.369 57.369 57.818 -0.449 RESID 59 (E): CB 31.700 31.700 30.753 0.947 RESID 59 (E): H 7.596 7.596 7.747 -0.151 RESID 60 (L): N 121.513 121.513 121.253 0.260 RESID 60 (L): HA 4.912 4.912 4.710 0.202 RESID 60 (L): C 177.050 177.050 176.716 0.334 RESID 60 (L): CA 52.364 52.364 53.311 -0.947 RESID 60 (L): CB 41.622 41.622 40.370 1.252 RESID 60 (L): H 7.689 7.689 8.266 -0.577 RESID 61 (G): N 111.170 111.170 109.543 1.627 RESID 61 (G): C 176.313 176.313 175.460 0.853 RESID 61 (G): CA 48.223 48.223 46.925 1.298 RESID 61 (G): H 8.218 8.218 8.458 -0.240 RESID 62 (D): N 119.711 119.711 120.077 -0.366 RESID 62 (D): HA 4.318 4.318 4.588 -0.270 RESID 62 (D): C 178.935 178.935 177.957 0.978 RESID 62 (D): CA 56.679 56.679 56.513 0.166 RESID 62 (D): CB 39.263 39.263 40.816 -1.553 RESID 62 (D): H 9.141 9.141 8.428 0.713 RESID 63 (V): N 120.511 120.511 119.953 0.558 RESID 63 (V): HA 3.323 3.323 3.673 -0.350 RESID 63 (V): C 179.266 179.266 177.465 1.801 RESID 63 (V): CA 65.394 65.394 65.613 -0.219 RESID 63 (V): CB 31.292 31.292 31.784 -0.492 RESID 63 (V): H 7.275 7.275 7.187 0.088 RESID 64 (A): N 122.711 122.711 120.619 2.092 RESID 64 (A): HA 3.790 3.790 4.242 -0.452 RESID 64 (A): C 178.540 178.540 179.119 -0.579 RESID 64 (A): CA 55.885 55.885 54.751 1.134 RESID 64 (A): CB 17.817 17.817 18.659 -0.842 RESID 64 (A): H 7.264 7.264 7.806 -0.542 RESID 65 (Q): N 117.988 117.988 116.355 1.633 RESID 65 (Q): HA 4.057 4.057 4.114 -0.057 RESID 65 (Q): C 180.544 180.544 177.399 3.145 RESID 65 (Q): CA 59.009 59.009 58.057 0.952 RESID 65 (Q): CB 28.301 28.301 28.640 -0.338 RESID 65 (Q): H 8.344 8.344 7.938 0.406 RESID 66 (K): N 120.050 120.050 119.997 0.053 RESID 66 (K): HA 4.054 4.054 4.065 -0.011 RESID 66 (K): C 176.954 176.954 177.628 -0.674 RESID 66 (K): CA 58.817 58.817 58.368 0.449 RESID 66 (K): CB 32.179 32.179 32.218 -0.039 RESID 66 (K): H 7.971 7.971 7.553 0.418 RESID 67 (N): N 114.553 114.553 114.190 0.363 RESID 67 (N): HA 4.776 4.776 4.572 0.204 RESID 67 (N): C 171.614 171.614 174.629 -3.015 RESID 67 (N): CA 54.080 54.080 51.996 2.084 RESID 67 (N): CB 40.109 40.109 37.669 2.440 RESID 67 (N): H 7.064 7.064 7.541 -0.477 RESID 68 (E): N 114.491 114.491 115.911 -1.420 RESID 68 (E): HA 3.741 3.741 3.963 -0.222 RESID 68 (E): C 175.660 175.660 174.490 1.170 RESID 68 (E): CA 57.006 57.006 57.175 -0.169 RESID 68 (E): CB 26.972 26.972 29.383 -2.411 RESID 68 (E): H 7.755 7.755 7.705 0.050 RESID 69 (V): N 120.375 120.375 119.274 1.101 RESID 69 (V): HA 3.904 3.904 4.266 -0.362 RESID 69 (V): C 175.415 175.415 174.357 1.058 RESID 69 (V): CA 62.870 62.870 62.241 0.629 RESID 69 (V): CB 30.914 30.914 31.263 -0.349 RESID 69 (V): H 7.787 7.787 7.890 -0.103 RESID 70 (S): N 121.558 121.558 123.854 -2.296 RESID 70 (S): HA 4.488 4.488 4.517 -0.029 RESID 70 (S): C 172.616 172.616 174.987 -2.371 RESID 70 (S): CA 57.728 57.728 58.542 -0.814 RESID 70 (S): CB 64.713 64.713 63.867 0.846 RESID 70 (S): H 8.565 8.565 8.639 -0.074 RESID 71 (A): N 125.848 125.848 124.375 1.473 RESID 71 (A): HA 4.579 4.579 4.653 -0.074 RESID 71 (A): C 175.531 175.531 176.027 -0.496 RESID 71 (A): CA 51.492 51.492 51.662 -0.170 RESID 71 (A): CB 21.362 21.362 20.114 1.248 RESID 71 (A): H 7.861 7.861 8.158 -0.297 RESID 72 (M): N 118.991 118.991 116.313 2.678 RESID 72 (M): HA 4.879 4.879 4.948 -0.069 RESID 72 (M): CA 51.907 51.907 52.409 -0.502 RESID 72 (M): CB 35.595 35.595 34.181 1.414 RESID 72 (M): H 8.553 8.553 8.188 0.365 RESID 73 (P): HA 5.006 5.006 4.882 0.124 RESID 73 (P): C 176.015 176.015 175.947 0.068 RESID 73 (P): CA 63.029 63.029 62.427 0.602 RESID 73 (P): CB 34.365 34.365 33.522 0.843 RESID 74 (T): N 114.577 114.577 116.623 -2.046 RESID 74 (T): HA 5.013 5.013 5.068 -0.055 RESID 74 (T): C 171.538 171.538 173.116 -1.578 RESID 74 (T): CA 63.556 63.556 61.675 1.881 RESID 74 (T): CB 73.238 73.238 72.895 0.343 RESID 74 (T): H 7.772 7.772 9.034 -1.262 RESID 75 (L): N 131.086 131.086 125.951 5.135 RESID 75 (L): HA 5.486 5.486 5.376 0.110 RESID 75 (L): C 174.827 174.827 175.438 -0.611 RESID 75 (L): CA 53.322 53.322 54.267 -0.945 RESID 75 (L): CB 44.149 44.149 43.989 0.160 RESID 75 (L): H 9.517 9.517 9.336 0.181 RESID 76 (L): N 123.573 123.573 125.357 -1.784 RESID 76 (L): HA 4.903 4.903 4.816 0.087 RESID 76 (L): C 174.229 174.229 175.094 -0.865 RESID 76 (L): CA 53.487 53.487 53.879 -0.392 RESID 76 (L): CB 46.070 46.070 44.949 1.121 RESID 76 (L): H 9.214 9.214 9.229 -0.015 RESID 77 (L): N 123.032 123.032 125.728 -2.696 RESID 77 (L): HA 5.248 5.248 5.537 -0.289 RESID 77 (L): C 174.961 174.961 175.886 -0.925 RESID 77 (L): CA 54.729 54.729 53.469 1.260 RESID 77 (L): CB 42.691 42.691 42.938 -0.247 RESID 77 (L): H 8.189 8.189 9.146 -0.957 RESID 78 (F): N 121.929 121.929 122.303 -0.374 RESID 78 (F): HA 5.397 5.397 4.862 0.535 RESID 78 (F): C 174.427 174.427 174.433 -0.006 RESID 78 (F): CA 56.381 56.381 56.971 -0.590 RESID 78 (F): CB 44.318 44.318 44.038 0.280 RESID 78 (F): H 9.748 9.748 9.017 0.731 RESID 79 (K): N 117.221 117.221 121.216 -3.995 RESID 79 (K): HA 4.813 4.813 5.131 -0.318 RESID 79 (K): C 177.709 177.709 176.424 1.285 RESID 79 (K): CA 57.422 57.422 54.441 2.981 RESID 79 (K): CB 36.270 36.270 35.111 1.159 RESID 79 (K): H 8.741 8.741 9.288 -0.547 RESID 80 (N): N 125.563 125.563 124.969 0.594 RESID 80 (N): HA 4.305 4.305 4.389 -0.084 RESID 80 (N): C 175.395 175.395 175.425 -0.030 RESID 80 (N): CA 54.469 54.469 54.079 0.390 RESID 80 (N): CB 37.671 37.671 36.094 1.577 RESID 80 (N): H 8.890 8.890 9.010 -0.120 RESID 81 (G): N 102.976 102.976 104.633 -1.657 RESID 81 (G): C 173.223 173.223 173.762 -0.539 RESID 81 (G): CA 45.645 45.645 45.346 0.299 RESID 81 (G): H 8.640 8.640 8.857 -0.217 RESID 82 (K): N 119.280 119.280 119.561 -0.281 RESID 82 (K): HA 4.723 4.723 4.697 0.026 RESID 82 (K): C 174.897 174.897 175.136 -0.239 RESID 82 (K): CA 54.355 54.355 54.141 0.214 RESID 82 (K): CB 35.327 35.327 35.850 -0.523 RESID 82 (K): H 7.583 7.583 7.709 -0.126 RESID 83 (E): N 125.460 125.460 120.253 5.207 RESID 83 (E): HA 3.859 3.859 3.679 0.180 RESID 83 (E): C 177.249 177.249 177.169 0.080 RESID 83 (E): CA 56.959 56.959 57.422 -0.463 RESID 83 (E): CB 30.512 30.512 30.247 0.265 RESID 83 (E): H 8.818 8.818 8.673 0.145 RESID 84 (V): N 121.989 121.989 114.017 7.972 RESID 84 (V): HA 4.422 4.422 4.418 0.004 RESID 84 (V): C 175.625 175.625 175.102 0.523 RESID 84 (V): CA 61.083 61.083 62.040 -0.957 RESID 84 (V): CB 33.091 33.091 34.494 -1.403 RESID 84 (V): H 9.281 9.281 8.114 1.167 RESID 85 (A): N 121.284 121.284 122.960 -1.676 RESID 85 (A): HA 4.399 4.399 4.558 -0.159 RESID 85 (A): C 173.805 173.805 174.667 -0.862 RESID 85 (A): CA 52.656 52.656 52.310 0.346 RESID 85 (A): CB 21.987 21.987 21.276 0.712 RESID 85 (A): H 7.564 7.564 7.415 0.149 RESID 86 (K): N 119.558 119.558 119.908 -0.350 RESID 86 (K): HA 4.946 4.946 5.465 -0.519 RESID 86 (K): C 174.999 174.999 174.890 0.109 RESID 86 (K): CA 55.339 55.339 55.241 0.098 RESID 86 (K): CB 35.605 35.605 35.313 0.292 RESID 86 (K): H 8.000 8.000 8.192 -0.192 RESID 87 (V): N 126.118 126.118 123.336 2.782 RESID 87 (V): HA 4.703 4.703 4.498 0.205 RESID 87 (V): C 174.516 174.516 175.376 -0.860 RESID 87 (V): CA 61.379 61.379 60.917 0.462 RESID 87 (V): CB 34.187 34.187 35.727 -1.540 RESID 87 (V): H 9.198 9.198 9.120 0.078 RESID 88 (V): N 128.549 128.549 120.692 7.857 RESID 88 (V): HA 4.454 4.454 4.578 -0.124 RESID 88 (V): C 176.142 176.142 175.214 0.928 RESID 88 (V): CA 61.982 61.982 61.097 0.884 RESID 88 (V): CB 32.641 32.641 30.568 2.073 RESID 88 (V): H 9.031 9.031 8.564 0.467 RESID 89 (G): N 114.516 114.516 108.138 6.378 RESID 89 (G): C 173.063 173.063 173.183 -0.120 RESID 89 (G): CA 43.506 43.506 44.996 -1.490 RESID 89 (G): H 8.379 8.379 7.377 1.002 RESID 90 (A): N 122.292 122.292 124.295 -2.003 RESID 90 (A): HA 4.195 4.195 4.252 -0.057 RESID 90 (A): C 174.897 174.897 176.856 -1.959 RESID 90 (A): CA 50.439 50.439 52.571 -2.132 RESID 90 (A): CB 17.881 17.881 18.822 -0.941 RESID 90 (A): H 8.592 8.592 8.533 0.059 RESID 91 (N): N 120.220 120.220 124.508 -4.288 RESID 91 (N): HA 5.111 5.111 5.046 0.065 RESID 91 (N): CA 50.012 50.012 49.558 0.454 RESID 91 (N): CB 38.978 38.978 39.372 -0.394 RESID 91 (N): H 7.386 7.386 8.561 -1.175 RESID 92 (P): HA 4.028 4.028 4.181 -0.153 RESID 92 (P): CA 62.097 62.097 66.534 -4.437 RESID 93 (A): HA 4.095 4.095 4.319 -0.224 RESID 93 (A): C 180.205 180.205 179.672 0.533 RESID 93 (A): CA 55.166 55.166 54.556 0.610 RESID 93 (A): CB 17.981 17.981 18.084 -0.103 RESID 94 (A): N 120.499 120.499 122.066 -1.567 RESID 94 (A): HA 4.061 4.061 4.095 -0.034 RESID 94 (A): C 180.917 180.917 179.639 1.278 RESID 94 (A): CA 54.260 54.260 54.819 -0.559 RESID 94 (A): CB 18.798 18.798 18.568 0.230 RESID 94 (A): H 7.223 7.223 8.345 -1.122 RESID 95 (I): N 119.397 119.397 117.389 2.008 RESID 95 (I): HA 3.352 3.352 3.765 -0.413 RESID 95 (I): C 176.217 176.217 177.307 -1.090 RESID 95 (I): CA 65.953 65.953 62.002 3.951 RESID 95 (I): CB 38.380 38.380 36.784 1.596 RESID 95 (I): H 7.772 7.772 8.618 -0.846 RESID 96 (K): N 118.919 118.919 121.447 -2.528 RESID 96 (K): HA 3.017 3.017 3.532 -0.515 RESID 96 (K): C 177.824 177.824 179.178 -1.354 RESID 96 (K): CA 60.626 60.626 59.420 1.206 RESID 96 (K): CB 32.165 32.165 32.071 0.094 RESID 96 (K): H 8.112 8.112 7.498 0.614 RESID 97 (Q): N 115.480 115.480 118.466 -2.986 RESID 97 (Q): HA 3.852 3.852 3.989 -0.137 RESID 97 (Q): C 178.014 178.014 177.943 0.071 RESID 97 (Q): CA 58.583 58.583 58.541 0.042 RESID 97 (Q): CB 28.344 28.344 28.442 -0.098 RESID 97 (Q): H 7.686 7.686 8.159 -0.473 RESID 98 (A): N 120.911 120.911 123.014 -2.103 RESID 98 (A): HA 3.930 3.930 3.967 -0.037 RESID 98 (A): C 179.544 179.544 179.625 -0.081 RESID 98 (A): CA 54.749 54.749 55.052 -0.303 RESID 98 (A): CB 17.915 17.915 17.974 -0.059 RESID 98 (A): H 7.446 7.446 7.357 0.089 RESID 99 (I): N 117.780 117.780 118.424 -0.644 RESID 99 (I): HA 3.047 3.047 3.585 -0.538 RESID 99 (I): C 177.087 177.087 178.191 -1.104 RESID 99 (I): CA 65.459 65.459 62.609 2.849 RESID 99 (I): CB 38.132 38.132 35.978 2.154 RESID 99 (I): H 7.735 7.735 7.985 -0.250 RESID 100 (A): N 119.516 119.516 120.660 -1.144 RESID 100 (A): C 180.431 180.431 178.516 1.915 RESID 100 (A): CA 55.245 55.245 54.243 1.002 RESID 100 (A): CB 18.293 18.293 18.076 0.217 RESID 100 (A): H 8.214 8.214 7.495 0.719 RESID 101 (A): N 115.674 115.674 121.550 -5.876 RESID 101 (A): HA 4.070 4.070 4.097 -0.027 RESID 101 (A): C 178.213 178.213 179.230 -1.017 RESID 101 (A): CA 53.884 53.884 53.968 -0.083 RESID 101 (A): CB 19.043 19.043 19.419 -0.376 RESID 101 (A): H 7.619 7.619 7.637 -0.018 RESID 102 (N): N 115.986 115.986 114.774 1.212 RESID 102 (N): HA 4.784 4.784 4.565 0.219 RESID 102 (N): C 172.740 172.740 175.861 -3.121 RESID 102 (N): CA 54.300 54.300 54.209 0.091 RESID 102 (N): CB 42.889 42.889 39.286 3.603 RESID 102 (N): H 7.116 7.116 8.423 -1.307 N HA C CA CB H RESID 3 (T): 0.937 -0.302 0.291 0.162 -0.120 -0.670 RESID 4 (Q): 3.530 -0.241 1.263 -0.418 -0.501 0.504 RESID 5 (F): -0.436 0.186 0.604 1.438 -0.536 -0.223 RESID 6 (K): 1.424 0.079 0.884 -0.563 0.031 1.196 RESID 7 (T): -2.568 0.013 -0.059 -0.521 1.148 -0.255 RESID 8 (A): 2.270 -0.230 0.508 -0.182 -0.021 0.103 RESID 9 (S): -1.622 0.071 0.370 -0.534 -0.596 0.317 RESID 10 (E): 0.486 -0.022 0.456 -0.637 1.883 0.039 RESID 11 (F): 0.947 0.148 -1.900 0.106 -1.090 -0.551 RESID 12 (D): -0.671 -0.292 0.194 -0.148 -0.407 -0.869 RESID 13 (S): -3.446 -0.080 0.156 -0.317 -0.027 -0.515 RESID 14 (A): 1.228 0.056 0.824 0.619 0.414 0.239 RESID 15 (I): -12.397 0.143 -1.715 1.709 1.731 -0.502 RESID 16 (A): 3.171 -0.130 0.145 -0.295 0.136 -0.732 RESID 17 (Q): -3.587 -0.030 ----- 0.592 4.293 -0.178 RESID 18 (D): 3.034 0.043 0.135 -0.008 0.062 -0.034 RESID 19 (K): 3.522 -0.170 -1.785 0.571 -0.268 0.489 RESID 20 (L): -2.988 -0.201 -1.457 0.816 -0.214 -0.185 RESID 21 (V): 0.211 -0.017 -0.426 -0.176 2.681 0.115 RESID 22 (V): 0.482 0.003 0.114 -0.838 1.175 -0.323 RESID 23 (V): -3.323 -0.268 -0.715 1.092 1.346 0.785 RESID 24 (A): -1.314 0.097 -0.807 0.412 -0.208 -0.430 RESID 25 (F): -2.491 -0.377 0.168 1.761 -0.749 0.320 RESID 26 (Y): -0.420 0.435 -1.482 -0.591 1.998 0.578 RESID 27 (A): -3.700 -0.907 0.307 1.104 1.179 -1.501 RESID 28 (T): -1.375 -0.285 -0.769 0.011 0.261 0.670 RESID 29 (W): -3.787 -0.173 -0.613 -2.094 0.793 -1.104 RESID 30 (C): 1.662 0.177 ----- -0.174 -1.904 -0.879 RESID 33 (C): ----- -0.185 0.914 2.772 0.954 ----- RESID 34 (K): 1.196 0.011 1.252 0.934 0.885 0.579 RESID 35 (M): -2.940 -0.117 0.691 1.228 -1.119 0.077 RESID 36 (I): -4.369 0.480 -0.548 -2.201 1.781 -0.050 RESID 37 (A): 1.858 0.183 ----- 0.220 -0.556 0.190 RESID 38 (P): ----- -0.032 1.291 0.194 -0.736 ----- RESID 39 (M): -1.568 -0.148 -0.109 -1.246 -0.203 -0.553 RESID 40 (I): -1.279 1.667 0.596 -0.746 -2.004 0.599 RESID 41 (E): -0.352 -0.245 1.805 0.624 -1.003 0.024 RESID 42 (K): 0.970 -0.101 1.082 1.247 -0.776 -0.041 RESID 43 (F): -0.017 -0.801 0.227 1.351 -0.426 0.575 RESID 44 (S): 4.070 -1.452 -0.655 0.045 -1.295 0.097 RESID 45 (E): -1.371 0.041 0.357 -1.520 0.016 -0.703 RESID 46 (Q): 1.547 -0.185 -0.983 -0.369 -0.583 0.018 RESID 47 (Y): 1.399 -0.105 ----- 2.441 0.076 -0.016 RESID 48 (P): ----- 0.123 0.000 0.545 -0.122 ----- RESID 49 (Q): 0.446 0.124 -0.364 -0.611 -1.054 1.232 RESID 50 (A): 6.131 0.462 -0.451 -0.869 0.439 0.732 RESID 51 (D): 0.170 0.590 -0.097 -0.856 0.214 -0.272 RESID 52 (F): 2.002 0.106 0.749 1.429 2.088 1.833 RESID 53 (Y): -1.661 -0.103 0.190 -0.850 2.973 0.127 RESID 54 (K): -3.080 0.071 -0.361 -1.578 -1.506 -0.647 RESID 55 (L): 2.925 -0.643 -1.232 1.553 -0.714 0.180 RESID 56 (D): 3.457 -0.937 0.907 0.705 -0.670 0.422 RESID 57 (V): -4.643 -0.342 -1.031 -0.580 -0.886 0.228 RESID 58 (D): 0.827 0.126 -0.074 -0.674 -0.834 0.450 RESID 59 (E): 1.559 0.059 -0.240 -0.449 0.947 -0.151 RESID 60 (L): 0.260 0.202 0.334 -0.947 1.252 -0.577 RESID 61 (G): 1.627 ----- 0.853 1.298 ----- -0.240 RESID 62 (D): -0.366 -0.270 0.978 0.166 -1.553 0.713 RESID 63 (V): 0.558 -0.350 1.801 -0.219 -0.492 0.088 RESID 64 (A): 2.092 -0.452 -0.579 1.134 -0.842 -0.542 RESID 65 (Q): 1.633 -0.057 3.145 0.952 -0.338 0.406 RESID 66 (K): 0.053 -0.011 -0.674 0.449 -0.039 0.418 RESID 67 (N): 0.363 0.204 -3.015 2.084 2.440 -0.477 RESID 68 (E): -1.420 -0.222 1.170 -0.169 -2.411 0.050 RESID 69 (V): 1.101 -0.362 1.058 0.629 -0.349 -0.103 RESID 70 (S): -2.296 -0.029 -2.371 -0.814 0.846 -0.074 RESID 71 (A): 1.473 -0.074 -0.496 -0.170 1.248 -0.297 RESID 72 (M): 2.678 -0.069 ----- -0.502 1.414 0.365 RESID 73 (P): ----- 0.124 0.068 0.602 0.843 ----- RESID 74 (T): -2.046 -0.055 -1.578 1.881 0.343 -1.262 RESID 75 (L): 5.135 0.110 -0.611 -0.945 0.160 0.181 RESID 76 (L): -1.784 0.087 -0.865 -0.392 1.121 -0.015 RESID 77 (L): -2.696 -0.289 -0.925 1.260 -0.247 -0.957 RESID 78 (F): -0.374 0.535 -0.006 -0.590 0.280 0.731 RESID 79 (K): -3.995 -0.318 1.285 2.981 1.159 -0.547 RESID 80 (N): 0.594 -0.084 -0.030 0.390 1.577 -0.120 RESID 81 (G): -1.657 ----- -0.539 0.299 ----- -0.217 RESID 82 (K): -0.281 0.026 -0.239 0.214 -0.523 -0.126 RESID 83 (E): 5.207 0.180 0.080 -0.463 0.265 0.145 RESID 84 (V): 7.972 0.004 0.523 -0.957 -1.403 1.167 RESID 85 (A): -1.676 -0.159 -0.862 0.346 0.712 0.149 RESID 86 (K): -0.350 -0.519 0.109 0.098 0.292 -0.192 RESID 87 (V): 2.782 0.205 -0.860 0.462 -1.540 0.078 RESID 88 (V): 7.857 -0.124 0.928 0.884 2.073 0.467 RESID 89 (G): 6.378 ----- -0.120 -1.490 ----- 1.002 RESID 90 (A): -2.003 -0.057 -1.959 -2.132 -0.941 0.059 RESID 91 (N): -4.288 0.065 ----- 0.454 -0.394 -1.175 RESID 92 (P): ----- -0.153 ----- -4.437 ----- ----- RESID 93 (A): ----- -0.224 0.533 0.610 -0.103 ----- RESID 94 (A): -1.567 -0.034 1.278 -0.559 0.230 -1.122 RESID 95 (I): 2.008 -0.413 -1.090 3.951 1.596 -0.846 RESID 96 (K): -2.528 -0.515 -1.354 1.206 0.094 0.614 RESID 97 (Q): -2.986 -0.137 0.071 0.042 -0.098 -0.473 RESID 98 (A): -2.103 -0.037 -0.081 -0.303 -0.059 0.089 RESID 99 (I): -0.644 -0.538 -1.104 2.849 2.154 -0.250 RESID 100 (A): -1.144 ----- 1.915 1.002 0.217 0.719 RESID 101 (A): -5.876 -0.027 -1.017 -0.083 -0.376 -0.018 RESID 102 (N): 1.212 0.219 -3.121 0.091 3.603 -1.307 DATA CS_STAT_INFO N RMS: 3.022 ppm Count: 93 Average Difference: 0.082 +/- 3.037 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 101 Average Difference: 0.068 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.063 ppm Count: 92 Average Difference: 0.104 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.205 ppm Count: 99 Average Difference: -0.161 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 1.228 ppm Count: 95 Average Difference: -0.210 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 93 Average Difference: 0.022 +/- 0.604 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.020 125.020 126.658 -1.638 RESID 2 (V): HA 4.078 4.078 4.144 -0.066 RESID 2 (V): C 175.261 175.261 175.774 -0.513 RESID 2 (V): CA 61.049 61.049 62.329 -1.280 RESID 2 (V): CB 32.667 32.667 32.513 0.154 RESID 2 (V): H 8.590 8.590 9.259 -0.669 RESID 3 (T): N 125.759 125.759 123.442 2.317 RESID 3 (T): HA 4.138 4.138 4.410 -0.272 RESID 3 (T): C 173.129 173.129 173.135 -0.006 RESID 3 (T): CA 62.804 62.804 62.523 0.281 RESID 3 (T): CB 69.547 69.547 69.957 -0.410 RESID 3 (T): H 7.778 7.778 8.502 -0.724 RESID 4 (Q): N 127.746 127.746 124.488 3.258 RESID 4 (Q): HA 4.739 4.739 5.173 -0.434 RESID 4 (Q): C 176.754 176.754 175.529 1.225 RESID 4 (Q): CA 54.435 54.435 55.168 -0.733 RESID 4 (Q): CB 29.530 29.530 30.034 -0.504 RESID 4 (Q): H 8.975 8.975 8.509 0.466 RESID 5 (F): N 126.242 126.242 125.006 1.236 RESID 5 (F): HA 4.817 4.817 4.870 -0.053 RESID 5 (F): C 176.102 176.102 176.348 -0.246 RESID 5 (F): CA 58.528 58.528 55.490 3.038 RESID 5 (F): CB 40.520 40.520 40.796 -0.276 RESID 5 (F): H 8.422 8.422 8.625 -0.203 RESID 6 (K): N 119.482 119.482 117.583 1.899 RESID 6 (K): HA 4.621 4.621 4.562 0.059 RESID 6 (K): C 176.994 176.994 175.941 1.053 RESID 6 (K): CA 56.015 56.015 55.963 0.052 RESID 6 (K): CB 34.132 34.132 35.469 -1.337 RESID 6 (K): H 9.822 9.822 9.798 0.024 RESID 7 (T): N 107.464 107.464 109.922 -2.458 RESID 7 (T): HA 4.597 4.597 4.668 -0.071 RESID 7 (T): C 173.921 173.921 174.419 -0.498 RESID 7 (T): CA 59.155 59.155 59.656 -0.501 RESID 7 (T): CB 72.660 72.660 72.609 0.051 RESID 7 (T): H 7.484 7.484 7.795 -0.311 RESID 8 (A): N 123.987 123.987 124.144 -0.157 RESID 8 (A): HA 3.709 3.709 4.092 -0.383 RESID 8 (A): C 179.409 179.409 179.200 0.209 RESID 8 (A): CA 55.002 55.002 54.734 0.267 RESID 8 (A): CB 18.090 18.090 17.910 0.180 RESID 8 (A): H 9.031 9.031 8.969 0.062 RESID 9 (S): N 112.387 112.387 114.439 -2.052 RESID 9 (S): HA 4.127 4.127 4.082 0.045 RESID 9 (S): C 177.070 177.070 176.796 0.274 RESID 9 (S): CA 61.109 61.109 62.051 -0.942 RESID 9 (S): CB 62.226 62.226 62.558 -0.332 RESID 9 (S): H 8.161 8.161 8.450 -0.289 RESID 10 (E): N 121.941 121.941 122.108 -0.167 RESID 10 (E): HA 3.851 3.851 3.761 0.090 RESID 10 (E): C 178.776 178.776 178.109 0.667 RESID 10 (E): CA 58.683 58.683 58.783 -0.100 RESID 10 (E): CB 31.004 31.004 29.018 1.986 RESID 10 (E): H 7.522 7.522 7.311 0.211 RESID 11 (F): N 120.541 120.541 119.640 0.901 RESID 11 (F): HA 2.846 2.846 3.260 -0.414 RESID 11 (F): C 174.944 174.944 176.840 -1.896 RESID 11 (F): CA 60.707 60.707 60.913 -0.206 RESID 11 (F): CB 37.738 37.738 38.802 -1.064 RESID 11 (F): H 6.624 6.624 7.125 -0.501 RESID 12 (D): N 117.847 117.847 118.973 -1.126 RESID 12 (D): HA 3.831 3.831 4.125 -0.294 RESID 12 (D): C 178.767 178.767 178.776 -0.009 RESID 12 (D): CA 57.218 57.218 57.813 -0.595 RESID 12 (D): CB 40.299 40.299 40.171 0.128 RESID 12 (D): H 7.637 7.637 8.130 -0.493 RESID 13 (S): N 111.904 111.904 115.656 -3.752 RESID 13 (S): HA 4.034 4.034 4.126 -0.092 RESID 13 (S): C 176.341 176.341 175.924 0.417 RESID 13 (S): CA 60.857 60.857 61.037 -0.180 RESID 13 (S): CB 63.144 63.144 63.002 0.142 RESID 13 (S): H 7.539 7.539 8.289 -0.750 RESID 14 (A): N 123.793 123.793 122.357 1.436 RESID 14 (A): HA 4.027 4.027 4.056 -0.029 RESID 14 (A): C 180.358 180.358 179.660 0.698 RESID 14 (A): CA 54.840 54.840 54.069 0.771 RESID 14 (A): CB 18.826 18.826 18.835 -0.009 RESID 14 (A): H 7.647 7.647 7.365 0.282 RESID 15 (I): N 106.782 106.782 119.522 -12.740 RESID 15 (I): HA 3.720 3.720 3.657 0.063 RESID 15 (I): C 176.012 176.012 177.695 -1.683 RESID 15 (I): CA 63.495 63.495 61.887 1.608 RESID 15 (I): CB 37.795 37.795 36.339 1.456 RESID 15 (I): H 7.146 7.146 7.736 -0.590 RESID 16 (A): N 122.248 122.248 119.483 2.765 RESID 16 (A): HA 4.031 4.031 4.284 -0.253 RESID 16 (A): C 177.072 177.072 176.950 0.122 RESID 16 (A): CA 51.750 51.750 51.728 0.022 RESID 16 (A): CB 18.370 18.370 18.126 0.244 RESID 16 (A): H 6.627 6.627 7.782 -1.155 RESID 17 (Q): N 115.254 115.254 118.158 -2.904 RESID 17 (Q): HA 4.219 4.219 4.279 -0.060 RESID 17 (Q): CA 55.898 55.898 55.251 0.647 RESID 17 (Q): CB 33.964 33.964 29.507 4.457 RESID 17 (Q): H 7.136 7.136 7.355 -0.219 RESID 18 (D): N 122.840 122.840 124.575 -1.735 RESID 18 (D): HA 4.532 4.532 4.747 -0.215 RESID 18 (D): C 175.348 175.348 175.369 -0.021 RESID 18 (D): CA 53.510 53.510 54.065 -0.555 RESID 18 (D): CB 39.050 39.050 39.726 -0.676 RESID 18 (D): H 8.644 8.644 8.600 0.044 RESID 19 (K): N 118.503 118.503 115.072 3.431 RESID 19 (K): HA 4.383 4.383 4.430 -0.047 RESID 19 (K): C 173.289 173.289 174.794 -1.505 RESID 19 (K): CA 54.721 54.721 54.253 0.468 RESID 19 (K): CB 34.216 34.216 34.530 -0.314 RESID 19 (K): H 7.939 7.939 7.716 0.223 RESID 20 (L): N 120.813 120.813 123.684 -2.871 RESID 20 (L): HA 4.709 4.709 4.788 -0.079 RESID 20 (L): C 174.429 174.429 175.704 -1.275 RESID 20 (L): CA 55.787 55.787 55.001 0.786 RESID 20 (L): CB 41.561 41.561 41.639 -0.078 RESID 20 (L): H 8.625 8.625 8.696 -0.071 RESID 21 (V): N 128.813 128.813 127.853 0.960 RESID 21 (V): HA 4.265 4.265 4.341 -0.076 RESID 21 (V): C 174.618 174.618 175.031 -0.413 RESID 21 (V): CA 61.583 61.583 60.501 1.082 RESID 21 (V): CB 34.577 34.577 32.143 2.434 RESID 21 (V): H 9.251 9.251 9.253 -0.002 RESID 22 (V): N 130.243 130.243 130.067 0.176 RESID 22 (V): HA 4.263 4.263 4.242 0.021 RESID 22 (V): C 174.802 174.802 174.632 0.170 RESID 22 (V): CA 61.642 61.642 62.093 -0.451 RESID 22 (V): CB 32.824 32.824 31.544 1.280 RESID 22 (V): H 8.969 8.969 9.204 -0.235 RESID 23 (V): N 125.526 125.526 129.149 -3.623 RESID 23 (V): HA 4.652 4.652 4.912 -0.260 RESID 23 (V): C 174.086 174.086 174.867 -0.781 RESID 23 (V): CA 61.783 61.783 60.962 0.821 RESID 23 (V): CB 34.424 34.424 33.406 1.018 RESID 23 (V): H 9.555 9.555 8.689 0.866 RESID 24 (A): N 130.468 130.468 130.918 -0.450 RESID 24 (A): HA 5.003 5.003 5.005 -0.002 RESID 24 (A): C 175.093 175.093 175.801 -0.708 RESID 24 (A): CA 51.109 51.109 50.699 0.410 RESID 24 (A): CB 19.543 19.543 19.960 -0.417 RESID 24 (A): H 9.004 9.004 9.454 -0.450 RESID 25 (F): N 124.289 124.289 126.364 -2.075 RESID 25 (F): HA 5.019 5.019 5.496 -0.477 RESID 25 (F): C 174.794 174.794 174.620 0.174 RESID 25 (F): CA 57.620 57.620 55.521 2.099 RESID 25 (F): CB 39.765 39.765 40.802 -1.037 RESID 25 (F): H 9.455 9.455 9.195 0.260 RESID 26 (Y): N 120.967 120.967 122.114 -1.147 RESID 26 (Y): HA 5.351 5.351 5.061 0.290 RESID 26 (Y): C 171.352 171.352 173.103 -1.751 RESID 26 (Y): CA 54.831 54.831 54.898 -0.066 RESID 26 (Y): CB 42.934 42.934 40.546 2.388 RESID 26 (Y): H 8.908 8.908 8.412 0.496 RESID 27 (A): N 119.133 119.133 121.114 -1.981 RESID 27 (A): HA 4.559 4.559 4.737 -0.178 RESID 27 (A): C 179.092 179.092 177.678 1.414 RESID 27 (A): CA 50.154 50.154 50.161 -0.007 RESID 27 (A): CB 21.950 21.950 20.264 1.686 RESID 27 (A): H 6.962 6.962 8.402 -1.440 RESID 28 (T): N 116.784 116.784 118.218 -1.434 RESID 28 (T): HA 3.867 3.867 4.062 -0.195 RESID 28 (T): C 174.957 174.957 175.034 -0.077 RESID 28 (T): CA 64.820 64.820 64.658 0.162 RESID 28 (T): CB 69.197 69.197 68.894 0.303 RESID 28 (T): H 10.053 10.053 8.757 1.296 RESID 29 (W): N 114.763 114.763 117.334 -2.571 RESID 29 (W): HA 4.522 4.522 4.740 -0.218 RESID 29 (W): C 175.478 175.478 175.729 -0.251 RESID 29 (W): CA 53.505 53.505 56.038 -2.533 RESID 29 (W): CB 29.344 29.344 29.003 0.341 RESID 29 (W): H 6.495 6.495 7.309 -0.814 RESID 30 (C): N 122.729 122.729 120.758 1.971 RESID 30 (C): HA 4.491 4.491 4.281 0.210 RESID 30 (C): CA 58.502 58.502 59.782 -1.280 RESID 30 (C): CB 27.648 27.648 29.085 -1.437 RESID 30 (C): H 6.484 6.484 7.282 -0.798 RESID 33 (C): HA 3.960 3.960 4.151 -0.191 RESID 33 (C): C 176.605 176.605 175.959 0.646 RESID 33 (C): CA 63.563 63.563 61.488 2.075 RESID 33 (C): CB 28.227 28.227 27.029 1.198 RESID 34 (K): N 120.638 120.638 120.208 0.430 RESID 34 (K): HA 3.922 3.922 3.914 0.008 RESID 34 (K): C 178.623 178.623 177.421 1.202 RESID 34 (K): CA 59.122 59.122 58.288 0.834 RESID 34 (K): CB 32.187 32.187 31.938 0.249 RESID 34 (K): H 7.828 7.828 7.625 0.203 RESID 35 (M): N 115.754 115.754 118.087 -2.333 RESID 35 (M): HA 4.230 4.230 4.266 -0.036 RESID 35 (M): C 177.927 177.927 177.748 0.179 RESID 35 (M): CA 56.931 56.931 56.517 0.414 RESID 35 (M): CB 32.038 32.038 32.648 -0.610 RESID 35 (M): H 7.612 7.612 7.475 0.137 RESID 36 (I): N 114.905 114.905 118.821 -3.916 RESID 36 (I): HA 4.252 4.252 3.852 0.400 RESID 36 (I): C 176.681 176.681 177.319 -0.638 RESID 36 (I): CA 60.143 60.143 62.258 -2.115 RESID 36 (I): CB 38.885 38.885 37.042 1.843 RESID 36 (I): H 7.399 7.399 7.483 -0.084 RESID 37 (A): N 125.154 125.154 123.727 1.427 RESID 37 (A): HA 4.079 4.079 3.975 0.104 RESID 37 (A): CA 57.071 57.071 56.576 0.495 RESID 37 (A): CB 15.458 15.458 16.147 -0.689 RESID 37 (A): H 7.587 7.587 7.422 0.165 RESID 38 (P): HA 4.239 4.239 4.258 -0.019 RESID 38 (P): C 179.456 179.456 177.774 1.682 RESID 38 (P): CA 65.187 65.187 64.712 0.475 RESID 38 (P): CB 30.763 30.763 31.594 -0.831 RESID 39 (M): N 117.231 117.231 118.558 -1.327 RESID 39 (M): HA 3.854 3.854 3.921 -0.067 RESID 39 (M): C 177.388 177.388 177.181 0.207 RESID 39 (M): CA 57.916 57.916 58.894 -0.978 RESID 39 (M): CB 32.238 32.238 32.492 -0.254 RESID 39 (M): H 7.051 7.051 7.605 -0.554 RESID 40 (I): N 117.419 117.419 119.160 -1.741 RESID 40 (I): HA 3.675 3.675 3.092 0.583 RESID 40 (I): C 177.699 177.699 177.271 0.428 RESID 40 (I): CA 63.669 63.669 64.491 -0.822 RESID 40 (I): CB 35.771 35.771 38.114 -2.343 RESID 40 (I): H 7.825 7.825 7.471 0.354 RESID 41 (E): N 119.014 119.014 119.666 -0.652 RESID 41 (E): HA 3.586 3.586 3.910 -0.324 RESID 41 (E): C 180.065 180.065 178.252 1.813 RESID 41 (E): CA 59.407 59.407 59.115 0.291 RESID 41 (E): CB 28.474 28.474 29.280 -0.806 RESID 41 (E): H 7.475 7.475 7.587 -0.112 RESID 42 (K): N 120.988 120.988 119.817 1.171 RESID 42 (K): HA 3.917 3.917 3.997 -0.080 RESID 42 (K): C 179.895 179.895 178.746 1.149 RESID 42 (K): CA 59.034 59.034 58.059 0.974 RESID 42 (K): CB 30.845 30.845 31.596 -0.751 RESID 42 (K): H 7.402 7.402 7.323 0.079 RESID 43 (F): N 118.946 118.946 118.568 0.378 RESID 43 (F): HA 3.164 3.164 3.802 -0.638 RESID 43 (F): C 177.806 177.806 177.398 0.408 RESID 43 (F): CA 60.022 60.022 59.973 0.049 RESID 43 (F): CB 37.420 37.420 38.032 -0.612 RESID 43 (F): H 8.270 8.270 7.301 0.969 RESID 44 (S): N 116.035 116.035 112.374 3.661 RESID 44 (S): HA 2.873 2.873 4.486 -1.613 RESID 44 (S): C 175.522 175.522 176.115 -0.593 RESID 44 (S): CA 60.173 60.173 60.180 -0.007 RESID 44 (S): CB 61.911 61.911 63.082 -1.171 RESID 44 (S): H 7.763 7.763 7.700 0.062 RESID 45 (E): N 120.563 120.563 122.008 -1.445 RESID 45 (E): HA 4.059 4.059 4.004 0.055 RESID 45 (E): C 177.798 177.798 177.649 0.149 RESID 45 (E): CA 57.303 57.303 58.807 -1.504 RESID 45 (E): CB 29.637 29.637 29.659 -0.022 RESID 45 (E): H 6.888 6.888 7.689 -0.801 RESID 46 (Q): N 118.400 118.400 116.991 1.409 RESID 46 (Q): HA 3.927 3.927 4.125 -0.198 RESID 46 (Q): C 175.422 175.422 176.568 -1.146 RESID 46 (Q): CA 57.033 57.033 57.368 -0.335 RESID 46 (Q): CB 29.690 29.690 30.536 -0.846 RESID 46 (Q): H 7.451 7.451 7.380 0.071 RESID 47 (Y): N 115.979 115.979 113.808 2.171 RESID 47 (Y): HA 4.983 4.983 5.175 -0.192 RESID 47 (Y): CA 56.084 56.084 53.810 2.274 RESID 47 (Y): CB 38.074 38.074 38.521 -0.447 RESID 47 (Y): H 7.433 7.433 7.721 -0.288 RESID 48 (P): HA 4.711 4.711 4.643 0.068 RESID 48 (P): C 177.453 177.453 177.129 0.324 RESID 48 (P): CA 64.294 64.294 63.895 0.399 RESID 48 (P): CB 31.870 31.870 32.127 -0.256 RESID 49 (Q): N 119.035 119.035 117.020 2.015 RESID 49 (Q): HA 4.360 4.360 4.341 0.019 RESID 49 (Q): C 174.990 174.990 174.893 0.097 RESID 49 (Q): CA 56.460 56.460 55.607 0.853 RESID 49 (Q): CB 27.779 27.779 27.826 -0.047 RESID 49 (Q): H 9.617 9.617 8.475 1.142 RESID 50 (A): N 127.008 127.008 122.678 4.330 RESID 50 (A): HA 5.047 5.047 4.405 0.642 RESID 50 (A): C 175.173 175.173 176.524 -1.351 RESID 50 (A): CA 50.049 50.049 50.870 -0.821 RESID 50 (A): CB 22.166 22.166 20.884 1.282 RESID 50 (A): H 8.170 8.170 7.463 0.707 RESID 51 (D): N 120.039 120.039 119.599 0.440 RESID 51 (D): HA 5.105 5.105 4.342 0.763 RESID 51 (D): C 174.707 174.707 174.876 -0.169 RESID 51 (D): CA 53.004 53.004 54.199 -1.195 RESID 51 (D): CB 44.273 44.273 43.052 1.221 RESID 51 (D): H 8.411 8.411 8.580 -0.169 RESID 52 (F): N 120.670 120.670 118.625 2.045 RESID 52 (F): HA 5.179 5.179 5.276 -0.097 RESID 52 (F): C 174.633 174.633 173.673 0.960 RESID 52 (F): CA 56.712 56.712 55.229 1.483 RESID 52 (F): CB 41.874 41.874 40.292 1.581 RESID 52 (F): H 8.943 8.943 7.092 1.851 RESID 53 (Y): N 120.949 120.949 122.399 -1.450 RESID 53 (Y): HA 5.477 5.477 5.550 -0.073 RESID 53 (Y): C 174.507 174.507 174.260 0.247 RESID 53 (Y): CA 55.713 55.713 56.627 -0.914 RESID 53 (Y): CB 45.842 45.842 42.802 3.040 RESID 53 (Y): H 9.336 9.336 9.174 0.162 RESID 54 (K): N 115.771 115.771 119.593 -3.822 RESID 54 (K): HA 5.499 5.499 5.391 0.108 RESID 54 (K): C 173.200 173.200 173.652 -0.452 RESID 54 (K): CA 53.495 53.495 55.026 -1.531 RESID 54 (K): CB 35.956 35.956 37.500 -1.544 RESID 54 (K): H 8.451 8.451 9.095 -0.644 RESID 55 (L): N 123.037 123.037 121.334 1.703 RESID 55 (L): HA 4.471 4.471 5.078 -0.607 RESID 55 (L): C 172.053 172.053 173.142 -1.089 RESID 55 (L): CA 55.386 55.386 53.660 1.726 RESID 55 (L): CB 45.813 45.813 45.872 -0.059 RESID 55 (L): H 8.783 8.783 8.707 0.076 RESID 56 (D): N 126.250 126.250 121.800 4.450 RESID 56 (D): HA 4.157 4.157 5.112 -0.955 RESID 56 (D): C 178.219 178.219 177.347 0.872 RESID 56 (D): CA 52.242 52.242 52.214 0.028 RESID 56 (D): CB 40.748 40.748 42.545 -1.797 RESID 56 (D): H 8.580 8.580 8.084 0.496 RESID 57 (V): N 123.015 123.015 117.484 5.531 RESID 57 (V): HA 3.416 3.416 4.096 -0.680 RESID 57 (V): C 175.672 175.672 175.772 -0.100 RESID 57 (V): CA 64.696 64.696 64.023 0.673 RESID 57 (V): CB 31.003 31.003 31.870 -0.867 RESID 57 (V): H 8.767 8.767 8.557 0.210 RESID 58 (D): N 118.536 118.536 118.062 0.474 RESID 58 (D): HA 4.695 4.695 4.564 0.131 RESID 58 (D): C 177.541 177.541 177.955 -0.414 RESID 58 (D): CA 56.159 56.159 57.102 -0.943 RESID 58 (D): CB 40.470 40.470 41.149 -0.679 RESID 58 (D): H 8.653 8.653 8.192 0.461 RESID 59 (E): N 119.610 119.610 118.105 1.505 RESID 59 (E): HA 4.353 4.353 4.325 0.028 RESID 59 (E): C 177.106 177.106 177.512 -0.406 RESID 59 (E): CA 57.369 57.369 57.783 -0.414 RESID 59 (E): CB 31.700 31.700 30.890 0.810 RESID 59 (E): H 7.596 7.596 8.725 -1.129 RESID 60 (L): N 121.513 121.513 120.887 0.626 RESID 60 (L): HA 4.912 4.912 4.755 0.157 RESID 60 (L): C 177.050 177.050 176.826 0.224 RESID 60 (L): CA 52.364 52.364 52.992 -0.628 RESID 60 (L): CB 41.622 41.622 39.700 1.922 RESID 60 (L): H 7.689 7.689 8.273 -0.584 RESID 61 (G): N 111.170 111.170 109.921 1.249 RESID 61 (G): C 176.313 176.313 175.430 0.883 RESID 61 (G): CA 48.223 48.223 47.019 1.204 RESID 61 (G): H 8.218 8.218 8.579 -0.361 RESID 62 (D): N 119.711 119.711 119.689 0.022 RESID 62 (D): HA 4.318 4.318 4.416 -0.098 RESID 62 (D): C 178.935 178.935 177.842 1.093 RESID 62 (D): CA 56.679 56.679 56.754 -0.075 RESID 62 (D): CB 39.263 39.263 39.942 -0.679 RESID 62 (D): H 9.141 9.141 8.601 0.540 RESID 63 (V): N 120.511 120.511 120.953 -0.442 RESID 63 (V): HA 3.323 3.323 3.738 -0.415 RESID 63 (V): C 179.266 179.266 177.806 1.460 RESID 63 (V): CA 65.394 65.394 65.387 0.007 RESID 63 (V): CB 31.292 31.292 31.149 0.142 RESID 63 (V): H 7.275 7.275 7.664 -0.389 RESID 64 (A): N 122.711 122.711 121.326 1.385 RESID 64 (A): HA 3.790 3.790 3.983 -0.193 RESID 64 (A): C 178.540 178.540 179.753 -1.213 RESID 64 (A): CA 55.885 55.885 55.367 0.518 RESID 64 (A): CB 17.817 17.817 18.429 -0.612 RESID 64 (A): H 7.264 7.264 7.752 -0.488 RESID 65 (Q): N 117.988 117.988 116.199 1.789 RESID 65 (Q): HA 4.057 4.057 4.026 0.031 RESID 65 (Q): C 180.544 180.544 178.132 2.412 RESID 65 (Q): CA 59.009 59.009 58.102 0.907 RESID 65 (Q): CB 28.301 28.301 28.725 -0.424 RESID 65 (Q): H 8.344 8.344 7.965 0.379 RESID 66 (K): N 120.050 120.050 118.588 1.462 RESID 66 (K): HA 4.054 4.054 4.014 0.040 RESID 66 (K): C 176.954 176.954 176.765 0.189 RESID 66 (K): CA 58.817 58.817 58.260 0.558 RESID 66 (K): CB 32.179 32.179 31.909 0.270 RESID 66 (K): H 7.971 7.971 7.469 0.502 RESID 67 (N): N 114.553 114.553 115.551 -0.998 RESID 67 (N): HA 4.776 4.776 4.391 0.385 RESID 67 (N): C 171.614 171.614 174.772 -3.158 RESID 67 (N): CA 54.080 54.080 52.799 1.281 RESID 67 (N): CB 40.109 40.109 38.531 1.578 RESID 67 (N): H 7.064 7.064 7.334 -0.270 RESID 68 (E): N 114.491 114.491 116.173 -1.682 RESID 68 (E): HA 3.741 3.741 3.879 -0.138 RESID 68 (E): C 175.660 175.660 174.447 1.213 RESID 68 (E): CA 57.006 57.006 57.520 -0.514 RESID 68 (E): CB 26.972 26.972 28.469 -1.497 RESID 68 (E): H 7.755 7.755 7.839 -0.084 RESID 69 (V): N 120.375 120.375 119.070 1.305 RESID 69 (V): HA 3.904 3.904 4.251 -0.347 RESID 69 (V): C 175.415 175.415 174.850 0.565 RESID 69 (V): CA 62.870 62.870 62.005 0.864 RESID 69 (V): CB 30.914 30.914 31.671 -0.757 RESID 69 (V): H 7.787 7.787 7.857 -0.070 RESID 70 (S): N 121.558 121.558 122.842 -1.284 RESID 70 (S): HA 4.488 4.488 4.588 -0.100 RESID 70 (S): C 172.616 172.616 174.350 -1.734 RESID 70 (S): CA 57.728 57.728 58.345 -0.617 RESID 70 (S): CB 64.713 64.713 64.284 0.429 RESID 70 (S): H 8.565 8.565 8.263 0.302 RESID 71 (A): N 125.848 125.848 125.700 0.148 RESID 71 (A): HA 4.579 4.579 4.648 -0.069 RESID 71 (A): C 175.531 175.531 175.658 -0.127 RESID 71 (A): CA 51.492 51.492 51.631 -0.139 RESID 71 (A): CB 21.362 21.362 20.912 0.450 RESID 71 (A): H 7.861 7.861 8.120 -0.259 RESID 72 (M): N 118.991 118.991 120.525 -1.534 RESID 72 (M): HA 4.879 4.879 5.027 -0.148 RESID 72 (M): CA 51.907 51.907 52.255 -0.348 RESID 72 (M): CB 35.595 35.595 35.624 -0.029 RESID 72 (M): H 8.553 8.553 8.419 0.134 RESID 73 (P): HA 5.006 5.006 4.836 0.170 RESID 73 (P): C 176.015 176.015 176.210 -0.195 RESID 73 (P): CA 63.029 63.029 62.196 0.833 RESID 73 (P): CB 34.365 34.365 33.220 1.145 RESID 74 (T): N 114.577 114.577 116.908 -2.331 RESID 74 (T): HA 5.013 5.013 5.044 -0.031 RESID 74 (T): C 171.538 171.538 172.996 -1.458 RESID 74 (T): CA 63.556 63.556 61.822 1.734 RESID 74 (T): CB 73.238 73.238 72.798 0.440 RESID 74 (T): H 7.772 7.772 9.139 -1.367 RESID 75 (L): N 131.086 131.086 125.841 5.245 RESID 75 (L): HA 5.486 5.486 5.472 0.014 RESID 75 (L): C 174.827 174.827 175.298 -0.471 RESID 75 (L): CA 53.322 53.322 54.183 -0.861 RESID 75 (L): CB 44.149 44.149 44.324 -0.175 RESID 75 (L): H 9.517 9.517 9.414 0.103 RESID 76 (L): N 123.573 123.573 124.782 -1.209 RESID 76 (L): HA 4.903 4.903 4.837 0.066 RESID 76 (L): C 174.229 174.229 175.212 -0.983 RESID 76 (L): CA 53.487 53.487 53.903 -0.416 RESID 76 (L): CB 46.070 46.070 45.167 0.903 RESID 76 (L): H 9.214 9.214 9.062 0.152 RESID 77 (L): N 123.032 123.032 125.591 -2.559 RESID 77 (L): HA 5.248 5.248 5.419 -0.171 RESID 77 (L): C 174.961 174.961 175.797 -0.836 RESID 77 (L): CA 54.729 54.729 53.976 0.753 RESID 77 (L): CB 42.691 42.691 42.664 0.027 RESID 77 (L): H 8.189 8.189 8.759 -0.570 RESID 78 (F): N 121.929 121.929 123.494 -1.565 RESID 78 (F): HA 5.397 5.397 4.856 0.541 RESID 78 (F): C 174.427 174.427 174.287 0.140 RESID 78 (F): CA 56.381 56.381 56.886 -0.505 RESID 78 (F): CB 44.318 44.318 43.997 0.321 RESID 78 (F): H 9.748 9.748 9.089 0.659 RESID 79 (K): N 117.221 117.221 121.101 -3.880 RESID 79 (K): HA 4.813 4.813 5.155 -0.342 RESID 79 (K): C 177.709 177.709 175.981 1.728 RESID 79 (K): CA 57.422 57.422 55.549 1.873 RESID 79 (K): CB 36.270 36.270 34.901 1.369 RESID 79 (K): H 8.741 8.741 9.150 -0.409 RESID 80 (N): N 125.563 125.563 123.433 2.130 RESID 80 (N): HA 4.305 4.305 4.423 -0.118 RESID 80 (N): C 175.395 175.395 174.883 0.512 RESID 80 (N): CA 54.469 54.469 54.040 0.429 RESID 80 (N): CB 37.671 37.671 35.873 1.798 RESID 80 (N): H 8.890 8.890 8.986 -0.096 RESID 81 (G): N 102.976 102.976 102.696 0.280 RESID 81 (G): C 173.223 173.223 173.789 -0.566 RESID 81 (G): CA 45.645 45.645 45.774 -0.129 RESID 81 (G): H 8.640 8.640 8.774 -0.134 RESID 82 (K): N 119.280 119.280 119.079 0.201 RESID 82 (K): HA 4.723 4.723 4.657 0.066 RESID 82 (K): C 174.897 174.897 175.179 -0.282 RESID 82 (K): CA 54.355 54.355 54.130 0.225 RESID 82 (K): CB 35.327 35.327 35.796 -0.469 RESID 82 (K): H 7.583 7.583 7.359 0.224 RESID 83 (E): N 125.460 125.460 120.189 5.271 RESID 83 (E): HA 3.859 3.859 3.613 0.246 RESID 83 (E): C 177.249 177.249 177.202 0.047 RESID 83 (E): CA 56.959 56.959 57.269 -0.310 RESID 83 (E): CB 30.512 30.512 30.245 0.267 RESID 83 (E): H 8.818 8.818 8.638 0.180 RESID 84 (V): N 121.989 121.989 114.787 7.202 RESID 84 (V): HA 4.422 4.422 4.308 0.114 RESID 84 (V): C 175.625 175.625 174.441 1.184 RESID 84 (V): CA 61.083 61.083 61.795 -0.712 RESID 84 (V): CB 33.091 33.091 34.163 -1.072 RESID 84 (V): H 9.281 9.281 8.211 1.070 RESID 85 (A): N 121.284 121.284 121.958 -0.674 RESID 85 (A): HA 4.399 4.399 4.501 -0.102 RESID 85 (A): C 173.805 173.805 174.128 -0.323 RESID 85 (A): CA 52.656 52.656 51.879 0.777 RESID 85 (A): CB 21.987 21.987 21.782 0.205 RESID 85 (A): H 7.564 7.564 7.608 -0.044 RESID 86 (K): N 119.558 119.558 122.233 -2.675 RESID 86 (K): HA 4.946 4.946 5.043 -0.097 RESID 86 (K): C 174.999 174.999 174.788 0.211 RESID 86 (K): CA 55.339 55.339 55.733 -0.394 RESID 86 (K): CB 35.605 35.605 35.766 -0.161 RESID 86 (K): H 8.000 8.000 8.323 -0.323 RESID 87 (V): N 126.118 126.118 125.997 0.121 RESID 87 (V): HA 4.703 4.703 4.534 0.169 RESID 87 (V): C 174.516 174.516 175.017 -0.501 RESID 87 (V): CA 61.379 61.379 60.524 0.855 RESID 87 (V): CB 34.187 34.187 35.407 -1.220 RESID 87 (V): H 9.198 9.198 9.277 -0.079 RESID 88 (V): N 128.549 128.549 119.399 9.150 RESID 88 (V): HA 4.454 4.454 4.685 -0.231 RESID 88 (V): C 176.142 176.142 175.448 0.694 RESID 88 (V): CA 61.982 61.982 60.965 1.017 RESID 88 (V): CB 32.641 32.641 31.822 0.819 RESID 88 (V): H 9.031 9.031 8.693 0.338 RESID 89 (G): N 114.516 114.516 108.929 5.587 RESID 89 (G): C 173.063 173.063 172.949 0.114 RESID 89 (G): CA 43.506 43.506 45.631 -2.125 RESID 89 (G): H 8.379 8.379 7.819 0.560 RESID 90 (A): N 122.292 122.292 124.609 -2.317 RESID 90 (A): HA 4.195 4.195 4.219 -0.024 RESID 90 (A): C 174.897 174.897 177.008 -2.111 RESID 90 (A): CA 50.439 50.439 52.842 -2.403 RESID 90 (A): CB 17.881 17.881 18.481 -0.600 RESID 90 (A): H 8.592 8.592 8.478 0.114 RESID 91 (N): N 120.220 120.220 123.965 -3.745 RESID 91 (N): HA 5.111 5.111 5.059 0.052 RESID 91 (N): CA 50.012 50.012 49.578 0.434 RESID 91 (N): CB 38.978 38.978 39.497 -0.519 RESID 91 (N): H 7.386 7.386 8.401 -1.015 RESID 92 (P): HA 4.028 4.028 4.251 -0.223 RESID 92 (P): CA 62.097 62.097 66.662 -4.565 RESID 93 (A): HA 4.095 4.095 4.327 -0.232 RESID 93 (A): C 180.205 180.205 179.572 0.633 RESID 93 (A): CA 55.166 55.166 54.690 0.476 RESID 93 (A): CB 17.981 17.981 18.126 -0.145 RESID 94 (A): N 120.499 120.499 121.758 -1.259 RESID 94 (A): HA 4.061 4.061 4.177 -0.116 RESID 94 (A): C 180.917 180.917 179.735 1.182 RESID 94 (A): CA 54.260 54.260 54.910 -0.651 RESID 94 (A): CB 18.798 18.798 18.355 0.443 RESID 94 (A): H 7.223 7.223 8.429 -1.206 RESID 95 (I): N 119.397 119.397 117.181 2.216 RESID 95 (I): HA 3.352 3.352 3.875 -0.523 RESID 95 (I): C 176.217 176.217 177.293 -1.076 RESID 95 (I): CA 65.953 65.953 61.971 3.982 RESID 95 (I): CB 38.380 38.380 36.614 1.766 RESID 95 (I): H 7.772 7.772 8.445 -0.673 RESID 96 (K): N 118.919 118.919 122.220 -3.301 RESID 96 (K): HA 3.017 3.017 3.843 -0.826 RESID 96 (K): C 177.824 177.824 179.116 -1.292 RESID 96 (K): CA 60.626 60.626 59.487 1.139 RESID 96 (K): CB 32.165 32.165 32.041 0.124 RESID 96 (K): H 8.112 8.112 7.432 0.680 RESID 97 (Q): N 115.480 115.480 118.360 -2.880 RESID 97 (Q): HA 3.852 3.852 4.124 -0.272 RESID 97 (Q): C 178.014 178.014 177.964 0.050 RESID 97 (Q): CA 58.583 58.583 58.215 0.367 RESID 97 (Q): CB 28.344 28.344 28.094 0.250 RESID 97 (Q): H 7.686 7.686 8.332 -0.646 RESID 98 (A): N 120.911 120.911 123.131 -2.220 RESID 98 (A): HA 3.930 3.930 4.068 -0.138 RESID 98 (A): C 179.544 179.544 179.420 0.124 RESID 98 (A): CA 54.749 54.749 54.740 0.009 RESID 98 (A): CB 17.915 17.915 18.043 -0.128 RESID 98 (A): H 7.446 7.446 7.176 0.270 RESID 99 (I): N 117.780 117.780 119.186 -1.406 RESID 99 (I): HA 3.047 3.047 3.444 -0.397 RESID 99 (I): C 177.087 177.087 177.944 -0.857 RESID 99 (I): CA 65.459 65.459 65.402 0.057 RESID 99 (I): CB 38.132 38.132 37.485 0.647 RESID 99 (I): H 7.735 7.735 8.384 -0.649 RESID 100 (A): N 119.516 119.516 121.059 -1.543 RESID 100 (A): C 180.431 180.431 178.660 1.771 RESID 100 (A): CA 55.245 55.245 54.663 0.582 RESID 100 (A): CB 18.293 18.293 18.027 0.266 RESID 100 (A): H 8.214 8.214 7.685 0.529 RESID 101 (A): N 115.674 115.674 121.128 -5.454 RESID 101 (A): HA 4.070 4.070 4.077 -0.007 RESID 101 (A): C 178.213 178.213 179.217 -1.004 RESID 101 (A): CA 53.884 53.884 54.151 -0.267 RESID 101 (A): CB 19.043 19.043 19.183 -0.140 RESID 101 (A): H 7.619 7.619 7.584 0.035 RESID 102 (N): N 115.986 115.986 114.421 1.565 RESID 102 (N): HA 4.784 4.784 4.583 0.201 RESID 102 (N): C 172.740 172.740 175.444 -2.704 RESID 102 (N): CA 54.300 54.300 54.365 -0.065 RESID 102 (N): CB 42.889 42.889 39.511 3.378 RESID 102 (N): H 7.116 7.116 8.185 -1.069 N HA C CA CB H RESID 3 (T): 2.317 -0.272 -0.006 0.281 -0.410 -0.724 RESID 4 (Q): 3.258 -0.434 1.225 -0.733 -0.504 0.466 RESID 5 (F): 1.236 -0.053 -0.246 3.038 -0.276 -0.203 RESID 6 (K): 1.899 0.059 1.053 0.052 -1.337 0.024 RESID 7 (T): -2.458 -0.071 -0.498 -0.501 0.051 -0.311 RESID 8 (A): -0.157 -0.383 0.209 0.267 0.180 0.062 RESID 9 (S): -2.052 0.045 0.274 -0.942 -0.332 -0.289 RESID 10 (E): -0.167 0.090 0.667 -0.100 1.986 0.211 RESID 11 (F): 0.901 -0.414 -1.896 -0.206 -1.064 -0.501 RESID 12 (D): -1.126 -0.294 -0.009 -0.595 0.128 -0.493 RESID 13 (S): -3.752 -0.092 0.417 -0.180 0.142 -0.750 RESID 14 (A): 1.436 -0.029 0.698 0.771 -0.009 0.282 RESID 15 (I): -12.740 0.063 -1.683 1.608 1.456 -0.590 RESID 16 (A): 2.765 -0.253 0.122 0.022 0.244 -1.155 RESID 17 (Q): -2.904 -0.060 ----- 0.647 4.457 -0.219 RESID 18 (D): -1.735 -0.215 -0.021 -0.555 -0.676 0.044 RESID 19 (K): 3.431 -0.047 -1.505 0.468 -0.314 0.223 RESID 20 (L): -2.871 -0.079 -1.275 0.786 -0.078 -0.071 RESID 21 (V): 0.960 -0.076 -0.413 1.082 2.434 -0.002 RESID 22 (V): 0.176 0.021 0.170 -0.451 1.280 -0.235 RESID 23 (V): -3.623 -0.260 -0.781 0.821 1.018 0.866 RESID 24 (A): -0.450 -0.002 -0.708 0.410 -0.417 -0.450 RESID 25 (F): -2.075 -0.477 0.174 2.099 -1.037 0.260 RESID 26 (Y): -1.147 0.290 -1.751 -0.066 2.388 0.496 RESID 27 (A): -1.981 -0.178 1.414 -0.007 1.686 -1.440 RESID 28 (T): -1.434 -0.195 -0.077 0.162 0.303 1.296 RESID 29 (W): -2.571 -0.218 -0.251 -2.533 0.341 -0.814 RESID 30 (C): 1.971 0.210 ----- -1.280 -1.437 -0.798 RESID 33 (C): ----- -0.191 0.646 2.075 1.198 ----- RESID 34 (K): 0.430 0.008 1.202 0.834 0.249 0.203 RESID 35 (M): -2.333 -0.036 0.179 0.414 -0.610 0.137 RESID 36 (I): -3.916 0.400 -0.638 -2.115 1.843 -0.084 RESID 37 (A): 1.427 0.104 ----- 0.495 -0.689 0.165 RESID 38 (P): ----- -0.019 1.682 0.475 -0.831 ----- RESID 39 (M): -1.327 -0.067 0.207 -0.978 -0.254 -0.554 RESID 40 (I): -1.741 0.583 0.428 -0.822 -2.343 0.354 RESID 41 (E): -0.652 -0.324 1.813 0.291 -0.806 -0.112 RESID 42 (K): 1.171 -0.080 1.149 0.974 -0.751 0.079 RESID 43 (F): 0.378 -0.638 0.408 0.049 -0.612 0.969 RESID 44 (S): 3.661 -1.613 -0.593 -0.007 -1.171 0.062 RESID 45 (E): -1.445 0.055 0.149 -1.504 -0.022 -0.801 RESID 46 (Q): 1.409 -0.198 -1.146 -0.335 -0.846 0.071 RESID 47 (Y): 2.171 -0.192 ----- 2.274 -0.447 -0.288 RESID 48 (P): ----- 0.068 0.324 0.399 -0.256 ----- RESID 49 (Q): 2.015 0.019 0.097 0.853 -0.047 1.142 RESID 50 (A): 4.330 0.642 -1.351 -0.821 1.282 0.707 RESID 51 (D): 0.440 0.763 -0.169 -1.195 1.221 -0.169 RESID 52 (F): 2.045 -0.097 0.960 1.483 1.581 1.851 RESID 53 (Y): -1.450 -0.073 0.247 -0.914 3.040 0.162 RESID 54 (K): -3.822 0.108 -0.452 -1.531 -1.544 -0.644 RESID 55 (L): 1.703 -0.607 -1.089 1.726 -0.059 0.076 RESID 56 (D): 4.450 -0.955 0.872 0.028 -1.797 0.496 RESID 57 (V): 5.531 -0.680 -0.100 0.673 -0.867 0.210 RESID 58 (D): 0.474 0.131 -0.414 -0.943 -0.679 0.461 RESID 59 (E): 1.505 0.028 -0.406 -0.414 0.810 -1.129 RESID 60 (L): 0.626 0.157 0.224 -0.628 1.922 -0.584 RESID 61 (G): 1.249 ----- 0.883 1.204 ----- -0.361 RESID 62 (D): 0.022 -0.098 1.093 -0.075 -0.679 0.540 RESID 63 (V): -0.442 -0.415 1.460 0.007 0.142 -0.389 RESID 64 (A): 1.385 -0.193 -1.213 0.518 -0.612 -0.488 RESID 65 (Q): 1.789 0.031 2.412 0.907 -0.424 0.379 RESID 66 (K): 1.462 0.040 0.189 0.558 0.270 0.502 RESID 67 (N): -0.998 0.385 -3.158 1.281 1.578 -0.270 RESID 68 (E): -1.682 -0.138 1.213 -0.514 -1.497 -0.084 RESID 69 (V): 1.305 -0.347 0.565 0.864 -0.757 -0.070 RESID 70 (S): -1.284 -0.100 -1.734 -0.617 0.429 0.302 RESID 71 (A): 0.148 -0.069 -0.127 -0.139 0.450 -0.259 RESID 72 (M): -1.534 -0.148 ----- -0.348 -0.029 0.134 RESID 73 (P): ----- 0.170 -0.195 0.833 1.145 ----- RESID 74 (T): -2.331 -0.031 -1.458 1.734 0.440 -1.367 RESID 75 (L): 5.245 0.014 -0.471 -0.861 -0.175 0.103 RESID 76 (L): -1.209 0.066 -0.983 -0.416 0.903 0.152 RESID 77 (L): -2.559 -0.171 -0.836 0.753 0.027 -0.570 RESID 78 (F): -1.565 0.541 0.140 -0.505 0.321 0.659 RESID 79 (K): -3.880 -0.342 1.728 1.873 1.369 -0.409 RESID 80 (N): 2.130 -0.118 0.512 0.429 1.798 -0.096 RESID 81 (G): 0.280 ----- -0.566 -0.129 ----- -0.134 RESID 82 (K): 0.201 0.066 -0.282 0.225 -0.469 0.224 RESID 83 (E): 5.271 0.246 0.047 -0.310 0.267 0.180 RESID 84 (V): 7.202 0.114 1.184 -0.712 -1.072 1.070 RESID 85 (A): -0.674 -0.102 -0.323 0.777 0.205 -0.044 RESID 86 (K): -2.675 -0.097 0.211 -0.394 -0.161 -0.323 RESID 87 (V): 0.121 0.169 -0.501 0.855 -1.220 -0.079 RESID 88 (V): 9.150 -0.231 0.694 1.017 0.819 0.338 RESID 89 (G): 5.587 ----- 0.114 -2.125 ----- 0.560 RESID 90 (A): -2.317 -0.024 -2.111 -2.403 -0.600 0.114 RESID 91 (N): -3.745 0.052 ----- 0.434 -0.519 -1.015 RESID 92 (P): ----- -0.223 ----- -4.565 ----- ----- RESID 93 (A): ----- -0.232 0.633 0.476 -0.145 ----- RESID 94 (A): -1.259 -0.116 1.182 -0.651 0.443 -1.206 RESID 95 (I): 2.216 -0.523 -1.076 3.982 1.766 -0.673 RESID 96 (K): -3.301 -0.826 -1.292 1.139 0.124 0.680 RESID 97 (Q): -2.880 -0.272 0.050 0.367 0.250 -0.646 RESID 98 (A): -2.220 -0.138 0.124 0.009 -0.128 0.270 RESID 99 (I): -1.406 -0.397 -0.857 0.057 0.647 -0.649 RESID 100 (A): -1.543 ----- 1.771 0.582 0.266 0.529 RESID 101 (A): -5.454 -0.007 -1.004 -0.267 -0.140 0.035 RESID 102 (N): 1.565 0.201 -2.704 -0.065 3.378 -1.069 DATA CS_STAT_INFO N RMS: 2.956 ppm Count: 93 Average Difference: 0.065 +/- 2.971 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 101 Average Difference: 0.086 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 92 Average Difference: 0.062 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 99 Average Difference: -0.098 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.155 ppm Count: 95 Average Difference: -0.182 +/- 1.147 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 93 Average Difference: 0.066 +/- 0.592 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.020 125.020 120.943 4.077 RESID 2 (V): HA 4.078 4.078 4.198 -0.120 RESID 2 (V): C 175.261 175.261 175.713 -0.452 RESID 2 (V): CA 61.049 61.049 61.062 -0.013 RESID 2 (V): CB 32.667 32.667 33.758 -1.091 RESID 2 (V): H 8.590 8.590 8.195 0.395 RESID 3 (T): N 125.759 125.759 122.354 3.405 RESID 3 (T): HA 4.138 4.138 4.345 -0.207 RESID 3 (T): C 173.129 173.129 173.980 -0.851 RESID 3 (T): CA 62.804 62.804 62.701 0.103 RESID 3 (T): CB 69.547 69.547 69.944 -0.397 RESID 3 (T): H 7.778 7.778 8.308 -0.530 RESID 4 (Q): N 127.746 127.746 125.771 1.975 RESID 4 (Q): HA 4.739 4.739 4.696 0.043 RESID 4 (Q): C 176.754 176.754 175.781 0.973 RESID 4 (Q): CA 54.435 54.435 55.844 -1.409 RESID 4 (Q): CB 29.530 29.530 29.399 0.131 RESID 4 (Q): H 8.975 8.975 8.670 0.305 RESID 5 (F): N 126.242 126.242 126.353 -0.111 RESID 5 (F): HA 4.817 4.817 4.816 0.001 RESID 5 (F): C 176.102 176.102 176.605 -0.503 RESID 5 (F): CA 58.528 58.528 56.255 2.273 RESID 5 (F): CB 40.520 40.520 40.167 0.353 RESID 5 (F): H 8.422 8.422 8.868 -0.446 RESID 6 (K): N 119.482 119.482 118.113 1.369 RESID 6 (K): HA 4.621 4.621 4.516 0.105 RESID 6 (K): C 176.994 176.994 175.713 1.281 RESID 6 (K): CA 56.015 56.015 57.243 -1.228 RESID 6 (K): CB 34.132 34.132 34.018 0.114 RESID 6 (K): H 9.822 9.822 8.665 1.157 RESID 7 (T): N 107.464 107.464 110.453 -2.989 RESID 7 (T): HA 4.597 4.597 4.561 0.036 RESID 7 (T): C 173.921 173.921 174.376 -0.455 RESID 7 (T): CA 59.155 59.155 60.151 -0.996 RESID 7 (T): CB 72.660 72.660 72.083 0.577 RESID 7 (T): H 7.484 7.484 7.507 -0.023 RESID 8 (A): N 123.987 123.987 122.547 1.440 RESID 8 (A): HA 3.709 3.709 4.120 -0.411 RESID 8 (A): C 179.409 179.409 179.594 -0.185 RESID 8 (A): CA 55.002 55.002 54.862 0.140 RESID 8 (A): CB 18.090 18.090 18.295 -0.205 RESID 8 (A): H 9.031 9.031 8.590 0.441 RESID 9 (S): N 112.387 112.387 113.956 -1.569 RESID 9 (S): HA 4.127 4.127 4.067 0.060 RESID 9 (S): C 177.070 177.070 176.959 0.111 RESID 9 (S): CA 61.109 61.109 61.606 -0.497 RESID 9 (S): CB 62.226 62.226 62.735 -0.509 RESID 9 (S): H 8.161 8.161 8.360 -0.199 RESID 10 (E): N 121.941 121.941 120.998 0.943 RESID 10 (E): HA 3.851 3.851 3.782 0.069 RESID 10 (E): C 178.776 178.776 178.110 0.666 RESID 10 (E): CA 58.683 58.683 59.018 -0.335 RESID 10 (E): CB 31.004 31.004 28.979 2.025 RESID 10 (E): H 7.522 7.522 7.364 0.158 RESID 11 (F): N 120.541 120.541 119.368 1.173 RESID 11 (F): HA 2.846 2.846 2.929 -0.083 RESID 11 (F): C 174.944 174.944 177.297 -2.353 RESID 11 (F): CA 60.707 60.707 60.767 -0.060 RESID 11 (F): CB 37.738 37.738 38.848 -1.110 RESID 11 (F): H 6.624 6.624 7.159 -0.535 RESID 12 (D): N 117.847 117.847 118.232 -0.385 RESID 12 (D): HA 3.831 3.831 4.204 -0.373 RESID 12 (D): C 178.767 178.767 178.601 0.166 RESID 12 (D): CA 57.218 57.218 57.385 -0.167 RESID 12 (D): CB 40.299 40.299 40.716 -0.417 RESID 12 (D): H 7.637 7.637 8.579 -0.942 RESID 13 (S): N 111.904 111.904 115.468 -3.564 RESID 13 (S): HA 4.034 4.034 4.150 -0.116 RESID 13 (S): C 176.341 176.341 176.201 0.140 RESID 13 (S): CA 60.857 60.857 61.126 -0.269 RESID 13 (S): CB 63.144 63.144 63.142 0.002 RESID 13 (S): H 7.539 7.539 7.949 -0.410 RESID 14 (A): N 123.793 123.793 122.960 0.833 RESID 14 (A): HA 4.027 4.027 3.990 0.037 RESID 14 (A): C 180.358 180.358 179.549 0.809 RESID 14 (A): CA 54.840 54.840 54.369 0.471 RESID 14 (A): CB 18.826 18.826 18.508 0.318 RESID 14 (A): H 7.647 7.647 7.348 0.299 RESID 15 (I): N 106.782 106.782 118.964 -12.182 RESID 15 (I): HA 3.720 3.720 3.660 0.060 RESID 15 (I): C 176.012 176.012 178.056 -2.044 RESID 15 (I): CA 63.495 63.495 62.225 1.270 RESID 15 (I): CB 37.795 37.795 36.139 1.656 RESID 15 (I): H 7.146 7.146 7.833 -0.687 RESID 16 (A): N 122.248 122.248 119.167 3.081 RESID 16 (A): HA 4.031 4.031 4.223 -0.192 RESID 16 (A): C 177.072 177.072 176.771 0.301 RESID 16 (A): CA 51.750 51.750 52.187 -0.437 RESID 16 (A): CB 18.370 18.370 18.279 0.091 RESID 16 (A): H 6.627 6.627 7.390 -0.763 RESID 17 (Q): N 115.254 115.254 118.587 -3.333 RESID 17 (Q): HA 4.219 4.219 4.296 -0.077 RESID 17 (Q): CA 55.898 55.898 54.969 0.929 RESID 17 (Q): CB 33.964 33.964 29.821 4.143 RESID 17 (Q): H 7.136 7.136 7.418 -0.282 RESID 18 (D): N 122.840 122.840 122.321 0.519 RESID 18 (D): HA 4.532 4.532 4.638 -0.106 RESID 18 (D): C 175.348 175.348 175.343 0.005 RESID 18 (D): CA 53.510 53.510 54.112 -0.602 RESID 18 (D): CB 39.050 39.050 39.108 -0.058 RESID 18 (D): H 8.644 8.644 8.560 0.084 RESID 19 (K): N 118.503 118.503 114.330 4.173 RESID 19 (K): HA 4.383 4.383 4.503 -0.120 RESID 19 (K): C 173.289 173.289 174.226 -0.937 RESID 19 (K): CA 54.721 54.721 54.304 0.417 RESID 19 (K): CB 34.216 34.216 34.379 -0.163 RESID 19 (K): H 7.939 7.939 7.652 0.287 RESID 20 (L): N 120.813 120.813 123.895 -3.082 RESID 20 (L): HA 4.709 4.709 4.800 -0.091 RESID 20 (L): C 174.429 174.429 175.703 -1.274 RESID 20 (L): CA 55.787 55.787 54.780 1.007 RESID 20 (L): CB 41.561 41.561 41.698 -0.137 RESID 20 (L): H 8.625 8.625 8.713 -0.088 RESID 21 (V): N 128.813 128.813 125.787 3.026 RESID 21 (V): HA 4.265 4.265 4.616 -0.351 RESID 21 (V): C 174.618 174.618 174.410 0.208 RESID 21 (V): CA 61.583 61.583 60.777 0.806 RESID 21 (V): CB 34.577 34.577 32.539 2.038 RESID 21 (V): H 9.251 9.251 9.272 -0.021 RESID 22 (V): N 130.243 130.243 129.302 0.941 RESID 22 (V): HA 4.263 4.263 4.840 -0.577 RESID 22 (V): C 174.802 174.802 174.151 0.651 RESID 22 (V): CA 61.642 61.642 59.952 1.690 RESID 22 (V): CB 32.824 32.824 33.730 -0.906 RESID 22 (V): H 8.969 8.969 8.288 0.681 RESID 23 (V): N 125.526 125.526 130.525 -4.999 RESID 23 (V): HA 4.652 4.652 4.840 -0.188 RESID 23 (V): C 174.086 174.086 174.894 -0.808 RESID 23 (V): CA 61.783 61.783 60.093 1.690 RESID 23 (V): CB 34.424 34.424 33.220 1.204 RESID 23 (V): H 9.555 9.555 9.308 0.247 RESID 24 (A): N 130.468 130.468 131.391 -0.923 RESID 24 (A): HA 5.003 5.003 4.730 0.273 RESID 24 (A): C 175.093 175.093 175.529 -0.436 RESID 24 (A): CA 51.109 51.109 51.018 0.091 RESID 24 (A): CB 19.543 19.543 19.077 0.466 RESID 24 (A): H 9.004 9.004 9.409 -0.405 RESID 25 (F): N 124.289 124.289 127.908 -3.619 RESID 25 (F): HA 5.019 5.019 5.202 -0.183 RESID 25 (F): C 174.794 174.794 174.117 0.677 RESID 25 (F): CA 57.620 57.620 57.117 0.503 RESID 25 (F): CB 39.765 39.765 41.230 -1.465 RESID 25 (F): H 9.455 9.455 9.299 0.156 RESID 26 (Y): N 120.967 120.967 122.772 -1.805 RESID 26 (Y): HA 5.351 5.351 5.035 0.316 RESID 26 (Y): C 171.352 171.352 172.669 -1.317 RESID 26 (Y): CA 54.831 54.831 54.812 0.019 RESID 26 (Y): CB 42.934 42.934 40.889 2.045 RESID 26 (Y): H 8.908 8.908 8.533 0.375 RESID 27 (A): N 119.133 119.133 120.896 -1.763 RESID 27 (A): HA 4.559 4.559 5.619 -1.060 RESID 27 (A): C 179.092 179.092 178.595 0.497 RESID 27 (A): CA 50.154 50.154 49.361 0.793 RESID 27 (A): CB 21.950 21.950 20.975 0.975 RESID 27 (A): H 6.962 6.962 8.218 -1.256 RESID 28 (T): N 116.784 116.784 117.410 -0.626 RESID 28 (T): HA 3.867 3.867 4.158 -0.291 RESID 28 (T): C 174.957 174.957 175.250 -0.293 RESID 28 (T): CA 64.820 64.820 64.760 0.060 RESID 28 (T): CB 69.197 69.197 69.080 0.117 RESID 28 (T): H 10.053 10.053 9.546 0.507 RESID 29 (W): N 114.763 114.763 118.338 -3.575 RESID 29 (W): HA 4.522 4.522 4.765 -0.243 RESID 29 (W): C 175.478 175.478 175.906 -0.428 RESID 29 (W): CA 53.505 53.505 55.099 -1.594 RESID 29 (W): CB 29.344 29.344 28.956 0.388 RESID 29 (W): H 6.495 6.495 7.462 -0.967 RESID 30 (C): N 122.729 122.729 120.867 1.862 RESID 30 (C): HA 4.491 4.491 4.447 0.044 RESID 30 (C): CA 58.502 58.502 59.155 -0.653 RESID 30 (C): CB 27.648 27.648 29.517 -1.869 RESID 30 (C): H 6.484 6.484 7.187 -0.703 RESID 33 (C): HA 3.960 3.960 4.092 -0.132 RESID 33 (C): C 176.605 176.605 175.830 0.775 RESID 33 (C): CA 63.563 63.563 62.315 1.248 RESID 33 (C): CB 28.227 28.227 27.304 0.923 RESID 34 (K): N 120.638 120.638 119.867 0.771 RESID 34 (K): HA 3.922 3.922 3.854 0.068 RESID 34 (K): C 178.623 178.623 177.428 1.195 RESID 34 (K): CA 59.122 59.122 58.319 0.803 RESID 34 (K): CB 32.187 32.187 31.368 0.819 RESID 34 (K): H 7.828 7.828 7.636 0.192 RESID 35 (M): N 115.754 115.754 118.796 -3.042 RESID 35 (M): HA 4.230 4.230 4.310 -0.080 RESID 35 (M): C 177.927 177.927 177.277 0.650 RESID 35 (M): CA 56.931 56.931 57.653 -0.722 RESID 35 (M): CB 32.038 32.038 33.532 -1.494 RESID 35 (M): H 7.612 7.612 7.702 -0.090 RESID 36 (I): N 114.905 114.905 119.652 -4.747 RESID 36 (I): HA 4.252 4.252 3.909 0.343 RESID 36 (I): C 176.681 176.681 177.310 -0.629 RESID 36 (I): CA 60.143 60.143 62.342 -2.199 RESID 36 (I): CB 38.885 38.885 37.265 1.620 RESID 36 (I): H 7.399 7.399 7.674 -0.275 RESID 37 (A): N 125.154 125.154 123.298 1.856 RESID 37 (A): HA 4.079 4.079 4.004 0.075 RESID 37 (A): CA 57.071 57.071 56.887 0.184 RESID 37 (A): CB 15.458 15.458 16.143 -0.685 RESID 37 (A): H 7.587 7.587 7.500 0.087 RESID 38 (P): HA 4.239 4.239 4.325 -0.086 RESID 38 (P): C 179.456 179.456 178.208 1.248 RESID 38 (P): CA 65.187 65.187 65.229 -0.042 RESID 38 (P): CB 30.763 30.763 31.542 -0.779 RESID 39 (M): N 117.231 117.231 118.522 -1.291 RESID 39 (M): HA 3.854 3.854 4.227 -0.373 RESID 39 (M): C 177.388 177.388 177.995 -0.607 RESID 39 (M): CA 57.916 57.916 58.250 -0.334 RESID 39 (M): CB 32.238 32.238 32.105 0.133 RESID 39 (M): H 7.051 7.051 7.880 -0.829 RESID 40 (I): N 117.419 117.419 118.895 -1.476 RESID 40 (I): HA 3.675 3.675 3.942 -0.267 RESID 40 (I): C 177.699 177.699 177.255 0.444 RESID 40 (I): CA 63.669 63.669 64.256 -0.587 RESID 40 (I): CB 35.771 35.771 38.015 -2.244 RESID 40 (I): H 7.825 7.825 7.503 0.322 RESID 41 (E): N 119.014 119.014 119.494 -0.480 RESID 41 (E): HA 3.586 3.586 3.651 -0.065 RESID 41 (E): C 180.065 180.065 178.320 1.745 RESID 41 (E): CA 59.407 59.407 58.782 0.625 RESID 41 (E): CB 28.474 28.474 29.241 -0.767 RESID 41 (E): H 7.475 7.475 7.584 -0.109 RESID 42 (K): N 120.988 120.988 119.834 1.154 RESID 42 (K): HA 3.917 3.917 4.011 -0.094 RESID 42 (K): C 179.895 179.895 179.101 0.794 RESID 42 (K): CA 59.034 59.034 57.921 1.113 RESID 42 (K): CB 30.845 30.845 31.972 -1.127 RESID 42 (K): H 7.402 7.402 7.683 -0.281 RESID 43 (F): N 118.946 118.946 119.308 -0.362 RESID 43 (F): HA 3.164 3.164 3.950 -0.786 RESID 43 (F): C 177.806 177.806 176.302 1.504 RESID 43 (F): CA 60.022 60.022 59.837 0.184 RESID 43 (F): CB 37.420 37.420 37.736 -0.316 RESID 43 (F): H 8.270 8.270 7.540 0.730 RESID 44 (S): N 116.035 116.035 114.582 1.453 RESID 44 (S): HA 2.873 2.873 4.415 -1.542 RESID 44 (S): C 175.522 175.522 175.886 -0.364 RESID 44 (S): CA 60.173 60.173 59.785 0.389 RESID 44 (S): CB 61.911 61.911 63.019 -1.108 RESID 44 (S): H 7.763 7.763 6.984 0.779 RESID 45 (E): N 120.563 120.563 121.706 -1.143 RESID 45 (E): HA 4.059 4.059 3.968 0.091 RESID 45 (E): C 177.798 177.798 177.924 -0.126 RESID 45 (E): CA 57.303 57.303 58.304 -1.001 RESID 45 (E): CB 29.637 29.637 29.470 0.167 RESID 45 (E): H 6.888 6.888 7.525 -0.637 RESID 46 (Q): N 118.400 118.400 118.549 -0.149 RESID 46 (Q): HA 3.927 3.927 4.173 -0.246 RESID 46 (Q): C 175.422 175.422 176.118 -0.696 RESID 46 (Q): CA 57.033 57.033 56.972 0.061 RESID 46 (Q): CB 29.690 29.690 29.895 -0.205 RESID 46 (Q): H 7.451 7.451 7.419 0.032 RESID 47 (Y): N 115.979 115.979 116.015 -0.036 RESID 47 (Y): HA 4.983 4.983 5.195 -0.212 RESID 47 (Y): CA 56.084 56.084 53.425 2.659 RESID 47 (Y): CB 38.074 38.074 38.341 -0.267 RESID 47 (Y): H 7.433 7.433 7.679 -0.246 RESID 48 (P): HA 4.711 4.711 4.629 0.082 RESID 48 (P): C 177.453 177.453 177.476 -0.023 RESID 48 (P): CA 64.294 64.294 63.872 0.422 RESID 48 (P): CB 31.870 31.870 31.983 -0.113 RESID 49 (Q): N 119.035 119.035 118.468 0.567 RESID 49 (Q): HA 4.360 4.360 4.237 0.123 RESID 49 (Q): C 174.990 174.990 175.351 -0.361 RESID 49 (Q): CA 56.460 56.460 57.098 -0.638 RESID 49 (Q): CB 27.779 27.779 28.820 -1.042 RESID 49 (Q): H 9.617 9.617 8.442 1.175 RESID 50 (A): N 127.008 127.008 121.070 5.938 RESID 50 (A): HA 5.047 5.047 4.504 0.543 RESID 50 (A): C 175.173 175.173 176.366 -1.193 RESID 50 (A): CA 50.049 50.049 50.896 -0.847 RESID 50 (A): CB 22.166 22.166 21.264 0.902 RESID 50 (A): H 8.170 8.170 7.491 0.679 RESID 51 (D): N 120.039 120.039 121.006 -0.967 RESID 51 (D): HA 5.105 5.105 4.377 0.728 RESID 51 (D): C 174.707 174.707 174.830 -0.123 RESID 51 (D): CA 53.004 53.004 53.824 -0.820 RESID 51 (D): CB 44.273 44.273 42.318 1.955 RESID 51 (D): H 8.411 8.411 8.517 -0.106 RESID 52 (F): N 120.670 120.670 119.887 0.783 RESID 52 (F): HA 5.179 5.179 5.137 0.042 RESID 52 (F): C 174.633 174.633 173.958 0.675 RESID 52 (F): CA 56.712 56.712 55.489 1.223 RESID 52 (F): CB 41.874 41.874 39.189 2.685 RESID 52 (F): H 8.943 8.943 7.086 1.857 RESID 53 (Y): N 120.949 120.949 122.735 -1.786 RESID 53 (Y): HA 5.477 5.477 5.292 0.185 RESID 53 (Y): C 174.507 174.507 174.741 -0.234 RESID 53 (Y): CA 55.713 55.713 56.486 -0.773 RESID 53 (Y): CB 45.842 45.842 42.501 3.341 RESID 53 (Y): H 9.336 9.336 8.412 0.924 RESID 54 (K): N 115.771 115.771 120.254 -4.483 RESID 54 (K): HA 5.499 5.499 5.296 0.203 RESID 54 (K): C 173.200 173.200 173.933 -0.733 RESID 54 (K): CA 53.495 53.495 54.944 -1.449 RESID 54 (K): CB 35.956 35.956 37.475 -1.519 RESID 54 (K): H 8.451 8.451 9.002 -0.551 RESID 55 (L): N 123.037 123.037 119.746 3.291 RESID 55 (L): HA 4.471 4.471 4.503 -0.032 RESID 55 (L): C 172.053 172.053 172.746 -0.693 RESID 55 (L): CA 55.386 55.386 54.481 0.905 RESID 55 (L): CB 45.813 45.813 46.205 -0.392 RESID 55 (L): H 8.783 8.783 8.537 0.246 RESID 56 (D): N 126.250 126.250 122.856 3.394 RESID 56 (D): HA 4.157 4.157 5.023 -0.866 RESID 56 (D): C 178.219 178.219 176.730 1.489 RESID 56 (D): CA 52.242 52.242 52.400 -0.158 RESID 56 (D): CB 40.748 40.748 41.640 -0.892 RESID 56 (D): H 8.580 8.580 8.307 0.273 RESID 57 (V): N 123.015 123.015 128.177 -5.162 RESID 57 (V): HA 3.416 3.416 4.239 -0.823 RESID 57 (V): C 175.672 175.672 176.179 -0.507 RESID 57 (V): CA 64.696 64.696 63.757 0.939 RESID 57 (V): CB 31.003 31.003 32.650 -1.647 RESID 57 (V): H 8.767 8.767 8.877 -0.110 RESID 58 (D): N 118.536 118.536 118.341 0.195 RESID 58 (D): HA 4.695 4.695 4.625 0.070 RESID 58 (D): C 177.541 177.541 177.502 0.039 RESID 58 (D): CA 56.159 56.159 57.029 -0.870 RESID 58 (D): CB 40.470 40.470 41.345 -0.875 RESID 58 (D): H 8.653 8.653 8.330 0.323 RESID 59 (E): N 119.610 119.610 117.834 1.776 RESID 59 (E): HA 4.353 4.353 4.323 0.030 RESID 59 (E): C 177.106 177.106 177.279 -0.173 RESID 59 (E): CA 57.369 57.369 57.760 -0.391 RESID 59 (E): CB 31.700 31.700 30.758 0.942 RESID 59 (E): H 7.596 7.596 7.895 -0.299 RESID 60 (L): N 121.513 121.513 120.375 1.138 RESID 60 (L): HA 4.912 4.912 4.776 0.136 RESID 60 (L): C 177.050 177.050 176.948 0.102 RESID 60 (L): CA 52.364 52.364 52.757 -0.393 RESID 60 (L): CB 41.622 41.622 39.572 2.050 RESID 60 (L): H 7.689 7.689 8.218 -0.529 RESID 61 (G): N 111.170 111.170 110.321 0.849 RESID 61 (G): C 176.313 176.313 175.377 0.936 RESID 61 (G): CA 48.223 48.223 46.912 1.311 RESID 61 (G): H 8.218 8.218 8.302 -0.084 RESID 62 (D): N 119.711 119.711 120.792 -1.081 RESID 62 (D): HA 4.318 4.318 4.409 -0.091 RESID 62 (D): C 178.935 178.935 178.000 0.935 RESID 62 (D): CA 56.679 56.679 57.225 -0.546 RESID 62 (D): CB 39.263 39.263 40.379 -1.116 RESID 62 (D): H 9.141 9.141 8.613 0.528 RESID 63 (V): N 120.511 120.511 119.497 1.014 RESID 63 (V): HA 3.323 3.323 3.624 -0.301 RESID 63 (V): C 179.266 179.266 177.398 1.868 RESID 63 (V): CA 65.394 65.394 66.282 -0.888 RESID 63 (V): CB 31.292 31.292 31.688 -0.396 RESID 63 (V): H 7.275 7.275 7.658 -0.383 RESID 64 (A): N 122.711 122.711 120.816 1.895 RESID 64 (A): HA 3.790 3.790 3.136 0.654 RESID 64 (A): C 178.540 178.540 179.732 -1.192 RESID 64 (A): CA 55.885 55.885 55.029 0.856 RESID 64 (A): CB 17.817 17.817 18.161 -0.344 RESID 64 (A): H 7.264 7.264 7.747 -0.483 RESID 65 (Q): N 117.988 117.988 114.979 3.009 RESID 65 (Q): HA 4.057 4.057 4.033 0.024 RESID 65 (Q): C 180.544 180.544 177.740 2.804 RESID 65 (Q): CA 59.009 59.009 57.639 1.370 RESID 65 (Q): CB 28.301 28.301 28.767 -0.466 RESID 65 (Q): H 8.344 8.344 7.751 0.593 RESID 66 (K): N 120.050 120.050 118.374 1.676 RESID 66 (K): HA 4.054 4.054 4.047 0.007 RESID 66 (K): C 176.954 176.954 176.851 0.103 RESID 66 (K): CA 58.817 58.817 58.074 0.743 RESID 66 (K): CB 32.179 32.179 32.083 0.096 RESID 66 (K): H 7.971 7.971 7.555 0.416 RESID 67 (N): N 114.553 114.553 114.437 0.116 RESID 67 (N): HA 4.776 4.776 4.570 0.206 RESID 67 (N): C 171.614 171.614 174.531 -2.917 RESID 67 (N): CA 54.080 54.080 53.008 1.072 RESID 67 (N): CB 40.109 40.109 39.477 0.632 RESID 67 (N): H 7.064 7.064 7.361 -0.297 RESID 68 (E): N 114.491 114.491 116.788 -2.297 RESID 68 (E): HA 3.741 3.741 3.956 -0.215 RESID 68 (E): C 175.660 175.660 174.471 1.189 RESID 68 (E): CA 57.006 57.006 57.058 -0.052 RESID 68 (E): CB 26.972 26.972 28.266 -1.294 RESID 68 (E): H 7.755 7.755 7.781 -0.026 RESID 69 (V): N 120.375 120.375 118.365 2.010 RESID 69 (V): HA 3.904 3.904 4.264 -0.360 RESID 69 (V): C 175.415 175.415 174.176 1.239 RESID 69 (V): CA 62.870 62.870 60.857 2.013 RESID 69 (V): CB 30.914 30.914 31.729 -0.815 RESID 69 (V): H 7.787 7.787 7.811 -0.024 RESID 70 (S): N 121.558 121.558 124.177 -2.619 RESID 70 (S): HA 4.488 4.488 4.487 0.001 RESID 70 (S): C 172.616 172.616 174.961 -2.345 RESID 70 (S): CA 57.728 57.728 58.556 -0.828 RESID 70 (S): CB 64.713 64.713 63.914 0.799 RESID 70 (S): H 8.565 8.565 8.659 -0.094 RESID 71 (A): N 125.848 125.848 124.411 1.437 RESID 71 (A): HA 4.579 4.579 4.699 -0.120 RESID 71 (A): C 175.531 175.531 175.864 -0.333 RESID 71 (A): CA 51.492 51.492 51.364 0.128 RESID 71 (A): CB 21.362 21.362 20.316 1.046 RESID 71 (A): H 7.861 7.861 8.185 -0.324 RESID 72 (M): N 118.991 118.991 116.403 2.588 RESID 72 (M): HA 4.879 4.879 5.031 -0.152 RESID 72 (M): CA 51.907 51.907 52.184 -0.277 RESID 72 (M): CB 35.595 35.595 34.099 1.496 RESID 72 (M): H 8.553 8.553 8.227 0.326 RESID 73 (P): HA 5.006 5.006 4.942 0.064 RESID 73 (P): C 176.015 176.015 176.176 -0.161 RESID 73 (P): CA 63.029 63.029 62.424 0.605 RESID 73 (P): CB 34.365 34.365 33.389 0.976 RESID 74 (T): N 114.577 114.577 117.880 -3.303 RESID 74 (T): HA 5.013 5.013 5.026 -0.013 RESID 74 (T): C 171.538 171.538 173.238 -1.700 RESID 74 (T): CA 63.556 63.556 62.038 1.518 RESID 74 (T): CB 73.238 73.238 72.130 1.108 RESID 74 (T): H 7.772 7.772 9.199 -1.427 RESID 75 (L): N 131.086 131.086 127.549 3.537 RESID 75 (L): HA 5.486 5.486 5.319 0.167 RESID 75 (L): C 174.827 174.827 175.354 -0.527 RESID 75 (L): CA 53.322 53.322 54.282 -0.960 RESID 75 (L): CB 44.149 44.149 43.462 0.686 RESID 75 (L): H 9.517 9.517 9.355 0.162 RESID 76 (L): N 123.573 123.573 125.708 -2.135 RESID 76 (L): HA 4.903 4.903 4.824 0.079 RESID 76 (L): C 174.229 174.229 175.140 -0.911 RESID 76 (L): CA 53.487 53.487 53.914 -0.427 RESID 76 (L): CB 46.070 46.070 44.925 1.145 RESID 76 (L): H 9.214 9.214 9.213 0.001 RESID 77 (L): N 123.032 123.032 125.999 -2.967 RESID 77 (L): HA 5.248 5.248 5.280 -0.032 RESID 77 (L): C 174.961 174.961 175.817 -0.856 RESID 77 (L): CA 54.729 54.729 54.007 0.722 RESID 77 (L): CB 42.691 42.691 42.654 0.037 RESID 77 (L): H 8.189 8.189 9.253 -1.064 RESID 78 (F): N 121.929 121.929 122.791 -0.862 RESID 78 (F): HA 5.397 5.397 4.892 0.505 RESID 78 (F): C 174.427 174.427 174.272 0.155 RESID 78 (F): CA 56.381 56.381 56.907 -0.526 RESID 78 (F): CB 44.318 44.318 44.168 0.150 RESID 78 (F): H 9.748 9.748 9.578 0.170 RESID 79 (K): N 117.221 117.221 120.416 -3.195 RESID 79 (K): HA 4.813 4.813 5.169 -0.356 RESID 79 (K): C 177.709 177.709 176.414 1.295 RESID 79 (K): CA 57.422 57.422 55.749 1.673 RESID 79 (K): CB 36.270 36.270 35.339 0.931 RESID 79 (K): H 8.741 8.741 9.208 -0.467 RESID 80 (N): N 125.563 125.563 125.405 0.158 RESID 80 (N): HA 4.305 4.305 4.489 -0.184 RESID 80 (N): C 175.395 175.395 175.014 0.381 RESID 80 (N): CA 54.469 54.469 53.825 0.645 RESID 80 (N): CB 37.671 37.671 37.262 0.409 RESID 80 (N): H 8.890 8.890 9.055 -0.165 RESID 81 (G): N 102.976 102.976 104.710 -1.734 RESID 81 (G): C 173.223 173.223 174.046 -0.823 RESID 81 (G): CA 45.645 45.645 46.052 -0.407 RESID 81 (G): H 8.640 8.640 8.624 0.016 RESID 82 (K): N 119.280 119.280 119.706 -0.426 RESID 82 (K): HA 4.723 4.723 4.790 -0.067 RESID 82 (K): C 174.897 174.897 175.238 -0.341 RESID 82 (K): CA 54.355 54.355 54.215 0.140 RESID 82 (K): CB 35.327 35.327 35.019 0.308 RESID 82 (K): H 7.583 7.583 7.425 0.158 RESID 83 (E): N 125.460 125.460 119.577 5.883 RESID 83 (E): HA 3.859 3.859 3.664 0.195 RESID 83 (E): C 177.249 177.249 177.422 -0.173 RESID 83 (E): CA 56.959 56.959 57.762 -0.803 RESID 83 (E): CB 30.512 30.512 30.064 0.448 RESID 83 (E): H 8.818 8.818 8.653 0.165 RESID 84 (V): N 121.989 121.989 114.113 7.876 RESID 84 (V): HA 4.422 4.422 4.367 0.055 RESID 84 (V): C 175.625 175.625 174.943 0.682 RESID 84 (V): CA 61.083 61.083 61.910 -0.827 RESID 84 (V): CB 33.091 33.091 34.409 -1.318 RESID 84 (V): H 9.281 9.281 8.210 1.071 RESID 85 (A): N 121.284 121.284 122.731 -1.447 RESID 85 (A): HA 4.399 4.399 4.561 -0.162 RESID 85 (A): C 173.805 173.805 174.482 -0.677 RESID 85 (A): CA 52.656 52.656 52.289 0.367 RESID 85 (A): CB 21.987 21.987 21.206 0.781 RESID 85 (A): H 7.564 7.564 7.476 0.088 RESID 86 (K): N 119.558 119.558 122.435 -2.877 RESID 86 (K): HA 4.946 4.946 5.575 -0.629 RESID 86 (K): C 174.999 174.999 175.114 -0.115 RESID 86 (K): CA 55.339 55.339 54.570 0.769 RESID 86 (K): CB 35.605 35.605 35.334 0.272 RESID 86 (K): H 8.000 8.000 8.407 -0.407 RESID 87 (V): N 126.118 126.118 123.574 2.544 RESID 87 (V): HA 4.703 4.703 4.429 0.274 RESID 87 (V): C 174.516 174.516 175.150 -0.634 RESID 87 (V): CA 61.379 61.379 61.413 -0.035 RESID 87 (V): CB 34.187 34.187 35.129 -0.942 RESID 87 (V): H 9.198 9.198 9.100 0.098 RESID 88 (V): N 128.549 128.549 127.711 0.838 RESID 88 (V): HA 4.454 4.454 4.353 0.101 RESID 88 (V): C 176.142 176.142 175.743 0.399 RESID 88 (V): CA 61.982 61.982 62.097 -0.115 RESID 88 (V): CB 32.641 32.641 30.557 2.084 RESID 88 (V): H 9.031 9.031 8.798 0.233 RESID 89 (G): N 114.516 114.516 110.640 3.876 RESID 89 (G): C 173.063 173.063 172.760 0.303 RESID 89 (G): CA 43.506 43.506 45.352 -1.846 RESID 89 (G): H 8.379 8.379 7.536 0.843 RESID 90 (A): N 122.292 122.292 124.375 -2.083 RESID 90 (A): HA 4.195 4.195 4.106 0.089 RESID 90 (A): C 174.897 174.897 176.521 -1.624 RESID 90 (A): CA 50.439 50.439 52.959 -2.520 RESID 90 (A): CB 17.881 17.881 18.487 -0.606 RESID 90 (A): H 8.592 8.592 8.552 0.040 RESID 91 (N): N 120.220 120.220 125.117 -4.897 RESID 91 (N): HA 5.111 5.111 5.080 0.031 RESID 91 (N): CA 50.012 50.012 49.726 0.286 RESID 91 (N): CB 38.978 38.978 40.324 -1.346 RESID 91 (N): H 7.386 7.386 8.539 -1.153 RESID 92 (P): HA 4.028 4.028 4.117 -0.089 RESID 92 (P): CA 62.097 62.097 66.561 -4.463 RESID 93 (A): HA 4.095 4.095 4.269 -0.174 RESID 93 (A): C 180.205 180.205 179.796 0.409 RESID 93 (A): CA 55.166 55.166 54.677 0.489 RESID 93 (A): CB 17.981 17.981 18.054 -0.073 RESID 94 (A): N 120.499 120.499 121.198 -0.699 RESID 94 (A): HA 4.061 4.061 4.117 -0.056 RESID 94 (A): C 180.917 180.917 179.537 1.380 RESID 94 (A): CA 54.260 54.260 54.409 -0.149 RESID 94 (A): CB 18.798 18.798 18.607 0.191 RESID 94 (A): H 7.223 7.223 7.668 -0.445 RESID 95 (I): N 119.397 119.397 119.267 0.130 RESID 95 (I): HA 3.352 3.352 3.772 -0.420 RESID 95 (I): C 176.217 176.217 177.940 -1.723 RESID 95 (I): CA 65.953 65.953 63.388 2.565 RESID 95 (I): CB 38.380 38.380 37.090 1.290 RESID 95 (I): H 7.772 7.772 8.773 -1.001 RESID 96 (K): N 118.919 118.919 119.576 -0.657 RESID 96 (K): HA 3.017 3.017 4.436 -1.419 RESID 96 (K): C 177.824 177.824 179.767 -1.943 RESID 96 (K): CA 60.626 60.626 59.373 1.253 RESID 96 (K): CB 32.165 32.165 32.307 -0.142 RESID 96 (K): H 8.112 8.112 7.945 0.167 RESID 97 (Q): N 115.480 115.480 118.887 -3.407 RESID 97 (Q): HA 3.852 3.852 4.167 -0.315 RESID 97 (Q): C 178.014 178.014 177.619 0.395 RESID 97 (Q): CA 58.583 58.583 58.257 0.326 RESID 97 (Q): CB 28.344 28.344 28.870 -0.526 RESID 97 (Q): H 7.686 7.686 7.884 -0.198 RESID 98 (A): N 120.911 120.911 123.974 -3.063 RESID 98 (A): HA 3.930 3.930 4.014 -0.084 RESID 98 (A): C 179.544 179.544 179.639 -0.095 RESID 98 (A): CA 54.749 54.749 55.259 -0.510 RESID 98 (A): CB 17.915 17.915 18.080 -0.165 RESID 98 (A): H 7.446 7.446 7.642 -0.196 RESID 99 (I): N 117.780 117.780 117.554 0.226 RESID 99 (I): HA 3.047 3.047 3.578 -0.531 RESID 99 (I): C 177.087 177.087 178.068 -0.981 RESID 99 (I): CA 65.459 65.459 62.920 2.539 RESID 99 (I): CB 38.132 38.132 35.932 2.200 RESID 99 (I): H 7.735 7.735 8.446 -0.711 RESID 100 (A): N 119.516 119.516 120.469 -0.953 RESID 100 (A): C 180.431 180.431 178.261 2.170 RESID 100 (A): CA 55.245 55.245 53.884 1.361 RESID 100 (A): CB 18.293 18.293 18.101 0.192 RESID 100 (A): H 8.214 8.214 7.582 0.632 RESID 101 (A): N 115.674 115.674 121.908 -6.234 RESID 101 (A): HA 4.070 4.070 4.118 -0.048 RESID 101 (A): C 178.213 178.213 179.219 -1.006 RESID 101 (A): CA 53.884 53.884 53.981 -0.097 RESID 101 (A): CB 19.043 19.043 19.465 -0.422 RESID 101 (A): H 7.619 7.619 7.719 -0.100 RESID 102 (N): N 115.986 115.986 115.219 0.767 RESID 102 (N): HA 4.784 4.784 4.563 0.221 RESID 102 (N): C 172.740 172.740 175.721 -2.981 RESID 102 (N): CA 54.300 54.300 54.564 -0.264 RESID 102 (N): CB 42.889 42.889 39.248 3.640 RESID 102 (N): H 7.116 7.116 8.442 -1.326 N HA C CA CB H RESID 3 (T): 3.405 -0.207 -0.851 0.103 -0.397 -0.530 RESID 4 (Q): 1.975 0.043 0.973 -1.409 0.131 0.305 RESID 5 (F): -0.111 0.001 -0.503 2.273 0.353 -0.446 RESID 6 (K): 1.369 0.105 1.281 -1.228 0.114 1.157 RESID 7 (T): -2.989 0.036 -0.455 -0.996 0.577 -0.023 RESID 8 (A): 1.440 -0.411 -0.185 0.140 -0.205 0.441 RESID 9 (S): -1.569 0.060 0.111 -0.497 -0.509 -0.199 RESID 10 (E): 0.943 0.069 0.666 -0.335 2.025 0.158 RESID 11 (F): 1.173 -0.083 -2.353 -0.060 -1.110 -0.535 RESID 12 (D): -0.385 -0.373 0.166 -0.167 -0.417 -0.942 RESID 13 (S): -3.564 -0.116 0.140 -0.269 0.002 -0.410 RESID 14 (A): 0.833 0.037 0.809 0.471 0.318 0.299 RESID 15 (I): -12.182 0.060 -2.044 1.270 1.656 -0.687 RESID 16 (A): 3.081 -0.192 0.301 -0.437 0.091 -0.763 RESID 17 (Q): -3.333 -0.077 ----- 0.929 4.143 -0.282 RESID 18 (D): 0.519 -0.106 0.005 -0.602 -0.058 0.084 RESID 19 (K): 4.173 -0.120 -0.937 0.417 -0.163 0.287 RESID 20 (L): -3.082 -0.091 -1.274 1.007 -0.137 -0.088 RESID 21 (V): 3.026 -0.351 0.208 0.806 2.038 -0.021 RESID 22 (V): 0.941 -0.577 0.651 1.690 -0.906 0.681 RESID 23 (V): -4.999 -0.188 -0.808 1.690 1.204 0.247 RESID 24 (A): -0.923 0.273 -0.436 0.091 0.466 -0.405 RESID 25 (F): -3.619 -0.183 0.677 0.503 -1.465 0.156 RESID 26 (Y): -1.805 0.316 -1.317 0.019 2.045 0.375 RESID 27 (A): -1.763 -1.060 0.497 0.793 0.975 -1.256 RESID 28 (T): -0.626 -0.291 -0.293 0.060 0.117 0.507 RESID 29 (W): -3.575 -0.243 -0.428 -1.594 0.388 -0.967 RESID 30 (C): 1.862 0.044 ----- -0.653 -1.869 -0.703 RESID 33 (C): ----- -0.132 0.775 1.248 0.923 ----- RESID 34 (K): 0.771 0.068 1.195 0.803 0.819 0.192 RESID 35 (M): -3.042 -0.080 0.650 -0.722 -1.494 -0.090 RESID 36 (I): -4.747 0.343 -0.629 -2.199 1.620 -0.275 RESID 37 (A): 1.856 0.075 ----- 0.184 -0.685 0.087 RESID 38 (P): ----- -0.086 1.248 -0.042 -0.779 ----- RESID 39 (M): -1.291 -0.373 -0.607 -0.334 0.133 -0.829 RESID 40 (I): -1.476 -0.267 0.444 -0.587 -2.244 0.322 RESID 41 (E): -0.480 -0.065 1.745 0.625 -0.767 -0.109 RESID 42 (K): 1.154 -0.094 0.794 1.113 -1.127 -0.281 RESID 43 (F): -0.362 -0.786 1.504 0.184 -0.316 0.730 RESID 44 (S): 1.453 -1.542 -0.364 0.389 -1.108 0.779 RESID 45 (E): -1.143 0.091 -0.126 -1.001 0.167 -0.637 RESID 46 (Q): -0.149 -0.246 -0.696 0.061 -0.205 0.032 RESID 47 (Y): -0.036 -0.212 ----- 2.659 -0.267 -0.246 RESID 48 (P): ----- 0.082 -0.023 0.422 -0.113 ----- RESID 49 (Q): 0.567 0.123 -0.361 -0.638 -1.042 1.175 RESID 50 (A): 5.938 0.543 -1.193 -0.847 0.902 0.679 RESID 51 (D): -0.967 0.728 -0.123 -0.820 1.955 -0.106 RESID 52 (F): 0.783 0.042 0.675 1.223 2.685 1.857 RESID 53 (Y): -1.786 0.185 -0.234 -0.773 3.341 0.924 RESID 54 (K): -4.483 0.203 -0.733 -1.449 -1.519 -0.551 RESID 55 (L): 3.291 -0.032 -0.693 0.905 -0.392 0.246 RESID 56 (D): 3.394 -0.866 1.489 -0.158 -0.892 0.273 RESID 57 (V): -5.162 -0.823 -0.507 0.939 -1.647 -0.110 RESID 58 (D): 0.195 0.070 0.039 -0.870 -0.875 0.323 RESID 59 (E): 1.776 0.030 -0.173 -0.391 0.942 -0.299 RESID 60 (L): 1.138 0.136 0.102 -0.393 2.050 -0.529 RESID 61 (G): 0.849 ----- 0.936 1.311 ----- -0.084 RESID 62 (D): -1.081 -0.091 0.935 -0.546 -1.116 0.528 RESID 63 (V): 1.014 -0.301 1.868 -0.888 -0.396 -0.383 RESID 64 (A): 1.895 0.654 -1.192 0.856 -0.344 -0.483 RESID 65 (Q): 3.009 0.024 2.804 1.370 -0.466 0.593 RESID 66 (K): 1.676 0.007 0.103 0.743 0.096 0.416 RESID 67 (N): 0.116 0.206 -2.917 1.072 0.632 -0.297 RESID 68 (E): -2.297 -0.215 1.189 -0.052 -1.294 -0.026 RESID 69 (V): 2.010 -0.360 1.239 2.013 -0.815 -0.024 RESID 70 (S): -2.619 0.001 -2.345 -0.828 0.799 -0.094 RESID 71 (A): 1.437 -0.120 -0.333 0.128 1.046 -0.324 RESID 72 (M): 2.588 -0.152 ----- -0.277 1.496 0.326 RESID 73 (P): ----- 0.064 -0.161 0.605 0.976 ----- RESID 74 (T): -3.303 -0.013 -1.700 1.518 1.108 -1.427 RESID 75 (L): 3.537 0.167 -0.527 -0.960 0.686 0.162 RESID 76 (L): -2.135 0.079 -0.911 -0.427 1.145 0.001 RESID 77 (L): -2.967 -0.032 -0.856 0.722 0.037 -1.064 RESID 78 (F): -0.862 0.505 0.155 -0.526 0.150 0.170 RESID 79 (K): -3.195 -0.356 1.295 1.673 0.931 -0.467 RESID 80 (N): 0.158 -0.184 0.381 0.645 0.409 -0.165 RESID 81 (G): -1.734 ----- -0.823 -0.407 ----- 0.016 RESID 82 (K): -0.426 -0.067 -0.341 0.140 0.308 0.158 RESID 83 (E): 5.883 0.195 -0.173 -0.803 0.448 0.165 RESID 84 (V): 7.876 0.055 0.682 -0.827 -1.318 1.071 RESID 85 (A): -1.447 -0.162 -0.677 0.367 0.781 0.088 RESID 86 (K): -2.877 -0.629 -0.115 0.769 0.272 -0.407 RESID 87 (V): 2.544 0.274 -0.634 -0.035 -0.942 0.098 RESID 88 (V): 0.838 0.101 0.399 -0.115 2.084 0.233 RESID 89 (G): 3.876 ----- 0.303 -1.846 ----- 0.843 RESID 90 (A): -2.083 0.089 -1.624 -2.520 -0.606 0.040 RESID 91 (N): -4.897 0.031 ----- 0.286 -1.346 -1.153 RESID 92 (P): ----- -0.089 ----- -4.463 ----- ----- RESID 93 (A): ----- -0.174 0.409 0.489 -0.073 ----- RESID 94 (A): -0.699 -0.056 1.380 -0.149 0.191 -0.445 RESID 95 (I): 0.130 -0.420 -1.723 2.565 1.290 -1.001 RESID 96 (K): -0.657 -1.419 -1.943 1.253 -0.142 0.167 RESID 97 (Q): -3.407 -0.315 0.395 0.326 -0.526 -0.198 RESID 98 (A): -3.063 -0.084 -0.095 -0.510 -0.165 -0.196 RESID 99 (I): 0.226 -0.531 -0.981 2.539 2.200 -0.711 RESID 100 (A): -0.953 ----- 2.170 1.361 0.192 0.632 RESID 101 (A): -6.234 -0.048 -1.006 -0.097 -0.422 -0.100 RESID 102 (N): 0.767 0.221 -2.981 -0.264 3.640 -1.326 DATA CS_STAT_INFO N RMS: 2.941 ppm Count: 93 Average Difference: 0.269 +/- 2.944 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 101 Average Difference: 0.091 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 92 Average Difference: 0.099 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 99 Average Difference: -0.098 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 95 Average Difference: -0.203 +/- 1.208 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 93 Average Difference: 0.046 +/- 0.581 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.020 125.020 125.420 -0.400 RESID 2 (V): HA 4.078 4.078 4.253 -0.175 RESID 2 (V): C 175.261 175.261 176.017 -0.756 RESID 2 (V): CA 61.049 61.049 61.138 -0.089 RESID 2 (V): CB 32.667 32.667 34.103 -1.436 RESID 2 (V): H 8.590 8.590 9.119 -0.529 RESID 3 (T): N 125.759 125.759 123.775 1.984 RESID 3 (T): HA 4.138 4.138 4.424 -0.286 RESID 3 (T): C 173.129 173.129 172.853 0.276 RESID 3 (T): CA 62.804 62.804 62.029 0.776 RESID 3 (T): CB 69.547 69.547 69.833 -0.286 RESID 3 (T): H 7.778 7.778 8.654 -0.876 RESID 4 (Q): N 127.746 127.746 123.409 4.337 RESID 4 (Q): HA 4.739 4.739 4.984 -0.245 RESID 4 (Q): C 176.754 176.754 175.514 1.240 RESID 4 (Q): CA 54.435 54.435 54.938 -0.503 RESID 4 (Q): CB 29.530 29.530 30.240 -0.710 RESID 4 (Q): H 8.975 8.975 8.474 0.501 RESID 5 (F): N 126.242 126.242 125.371 0.871 RESID 5 (F): HA 4.817 4.817 4.921 -0.104 RESID 5 (F): C 176.102 176.102 176.096 0.006 RESID 5 (F): CA 58.528 58.528 55.554 2.974 RESID 5 (F): CB 40.520 40.520 41.253 -0.733 RESID 5 (F): H 8.422 8.422 8.911 -0.489 RESID 6 (K): N 119.482 119.482 117.498 1.984 RESID 6 (K): HA 4.621 4.621 4.570 0.051 RESID 6 (K): C 176.994 176.994 175.948 1.046 RESID 6 (K): CA 56.015 56.015 55.876 0.139 RESID 6 (K): CB 34.132 34.132 35.276 -1.144 RESID 6 (K): H 9.822 9.822 9.601 0.221 RESID 7 (T): N 107.464 107.464 110.395 -2.931 RESID 7 (T): HA 4.597 4.597 4.629 -0.032 RESID 7 (T): C 173.921 173.921 174.276 -0.355 RESID 7 (T): CA 59.155 59.155 59.949 -0.794 RESID 7 (T): CB 72.660 72.660 72.290 0.370 RESID 7 (T): H 7.484 7.484 7.695 -0.211 RESID 8 (A): N 123.987 123.987 123.653 0.334 RESID 8 (A): HA 3.709 3.709 4.217 -0.508 RESID 8 (A): C 179.409 179.409 179.616 -0.207 RESID 8 (A): CA 55.002 55.002 54.515 0.487 RESID 8 (A): CB 18.090 18.090 18.074 0.016 RESID 8 (A): H 9.031 9.031 8.783 0.248 RESID 9 (S): N 112.387 112.387 114.845 -2.458 RESID 9 (S): HA 4.127 4.127 4.056 0.071 RESID 9 (S): C 177.070 177.070 176.909 0.161 RESID 9 (S): CA 61.109 61.109 61.766 -0.657 RESID 9 (S): CB 62.226 62.226 62.210 0.016 RESID 9 (S): H 8.161 8.161 8.448 -0.287 RESID 10 (E): N 121.941 121.941 121.882 0.059 RESID 10 (E): HA 3.851 3.851 3.733 0.118 RESID 10 (E): C 178.776 178.776 178.056 0.720 RESID 10 (E): CA 58.683 58.683 58.804 -0.121 RESID 10 (E): CB 31.004 31.004 29.096 1.908 RESID 10 (E): H 7.522 7.522 7.387 0.135 RESID 11 (F): N 120.541 120.541 119.268 1.273 RESID 11 (F): HA 2.846 2.846 3.208 -0.362 RESID 11 (F): C 174.944 174.944 177.000 -2.056 RESID 11 (F): CA 60.707 60.707 60.733 -0.025 RESID 11 (F): CB 37.738 37.738 38.937 -1.199 RESID 11 (F): H 6.624 6.624 7.121 -0.497 RESID 12 (D): N 117.847 117.847 118.248 -0.401 RESID 12 (D): HA 3.831 3.831 4.153 -0.322 RESID 12 (D): C 178.767 178.767 178.623 0.144 RESID 12 (D): CA 57.218 57.218 57.378 -0.160 RESID 12 (D): CB 40.299 40.299 40.735 -0.436 RESID 12 (D): H 7.637 7.637 8.347 -0.710 RESID 13 (S): N 111.904 111.904 115.385 -3.481 RESID 13 (S): HA 4.034 4.034 4.129 -0.095 RESID 13 (S): C 176.341 176.341 176.590 -0.249 RESID 13 (S): CA 60.857 60.857 61.057 -0.200 RESID 13 (S): CB 63.144 63.144 63.009 0.135 RESID 13 (S): H 7.539 7.539 8.014 -0.475 RESID 14 (A): N 123.793 123.793 123.139 0.654 RESID 14 (A): HA 4.027 4.027 3.942 0.085 RESID 14 (A): C 180.358 180.358 179.751 0.607 RESID 14 (A): CA 54.840 54.840 54.364 0.477 RESID 14 (A): CB 18.826 18.826 18.170 0.656 RESID 14 (A): H 7.647 7.647 7.487 0.160 RESID 15 (I): N 106.782 106.782 119.091 -12.309 RESID 15 (I): HA 3.720 3.720 3.661 0.059 RESID 15 (I): C 176.012 176.012 177.754 -1.742 RESID 15 (I): CA 63.495 63.495 61.971 1.524 RESID 15 (I): CB 37.795 37.795 36.039 1.756 RESID 15 (I): H 7.146 7.146 7.720 -0.574 RESID 16 (A): N 122.248 122.248 118.920 3.328 RESID 16 (A): HA 4.031 4.031 4.272 -0.241 RESID 16 (A): C 177.072 177.072 176.971 0.101 RESID 16 (A): CA 51.750 51.750 51.976 -0.226 RESID 16 (A): CB 18.370 18.370 18.213 0.157 RESID 16 (A): H 6.627 6.627 7.313 -0.686 RESID 17 (Q): N 115.254 115.254 118.898 -3.644 RESID 17 (Q): HA 4.219 4.219 4.284 -0.065 RESID 17 (Q): CA 55.898 55.898 55.391 0.507 RESID 17 (Q): CB 33.964 33.964 30.152 3.812 RESID 17 (Q): H 7.136 7.136 7.264 -0.128 RESID 18 (D): N 122.840 122.840 125.797 -2.957 RESID 18 (D): HA 4.532 4.532 4.605 -0.073 RESID 18 (D): C 175.348 175.348 175.339 0.009 RESID 18 (D): CA 53.510 53.510 54.290 -0.780 RESID 18 (D): CB 39.050 39.050 39.582 -0.532 RESID 18 (D): H 8.644 8.644 8.579 0.065 RESID 19 (K): N 118.503 118.503 118.778 -0.275 RESID 19 (K): HA 4.383 4.383 4.430 -0.047 RESID 19 (K): C 173.289 173.289 174.037 -0.748 RESID 19 (K): CA 54.721 54.721 54.895 -0.174 RESID 19 (K): CB 34.216 34.216 33.655 0.561 RESID 19 (K): H 7.939 7.939 7.892 0.047 RESID 20 (L): N 120.813 120.813 123.502 -2.689 RESID 20 (L): HA 4.709 4.709 4.871 -0.162 RESID 20 (L): C 174.429 174.429 175.812 -1.383 RESID 20 (L): CA 55.787 55.787 54.511 1.276 RESID 20 (L): CB 41.561 41.561 42.032 -0.471 RESID 20 (L): H 8.625 8.625 8.801 -0.176 RESID 21 (V): N 128.813 128.813 127.827 0.986 RESID 21 (V): HA 4.265 4.265 4.325 -0.060 RESID 21 (V): C 174.618 174.618 175.361 -0.743 RESID 21 (V): CA 61.583 61.583 61.613 -0.030 RESID 21 (V): CB 34.577 34.577 31.943 2.634 RESID 21 (V): H 9.251 9.251 9.297 -0.046 RESID 22 (V): N 130.243 130.243 129.542 0.701 RESID 22 (V): HA 4.263 4.263 4.278 -0.015 RESID 22 (V): C 174.802 174.802 174.808 -0.006 RESID 22 (V): CA 61.642 61.642 62.174 -0.532 RESID 22 (V): CB 32.824 32.824 31.470 1.354 RESID 22 (V): H 8.969 8.969 9.242 -0.273 RESID 23 (V): N 125.526 125.526 128.646 -3.120 RESID 23 (V): HA 4.652 4.652 5.294 -0.642 RESID 23 (V): C 174.086 174.086 174.944 -0.858 RESID 23 (V): CA 61.783 61.783 60.228 1.555 RESID 23 (V): CB 34.424 34.424 34.198 0.226 RESID 23 (V): H 9.555 9.555 8.750 0.805 RESID 24 (A): N 130.468 130.468 130.309 0.159 RESID 24 (A): HA 5.003 5.003 4.972 0.031 RESID 24 (A): C 175.093 175.093 175.824 -0.731 RESID 24 (A): CA 51.109 51.109 50.610 0.499 RESID 24 (A): CB 19.543 19.543 20.359 -0.816 RESID 24 (A): H 9.004 9.004 9.411 -0.407 RESID 25 (F): N 124.289 124.289 126.528 -2.239 RESID 25 (F): HA 5.019 5.019 5.437 -0.418 RESID 25 (F): C 174.794 174.794 174.594 0.200 RESID 25 (F): CA 57.620 57.620 55.561 2.059 RESID 25 (F): CB 39.765 39.765 40.653 -0.888 RESID 25 (F): H 9.455 9.455 9.397 0.058 RESID 26 (Y): N 120.967 120.967 121.827 -0.860 RESID 26 (Y): HA 5.351 5.351 4.896 0.455 RESID 26 (Y): C 171.352 171.352 172.442 -1.090 RESID 26 (Y): CA 54.831 54.831 55.383 -0.551 RESID 26 (Y): CB 42.934 42.934 40.605 2.329 RESID 26 (Y): H 8.908 8.908 8.412 0.496 RESID 27 (A): N 119.133 119.133 120.489 -1.356 RESID 27 (A): HA 4.559 4.559 4.770 -0.211 RESID 27 (A): C 179.092 179.092 177.778 1.314 RESID 27 (A): CA 50.154 50.154 50.274 -0.120 RESID 27 (A): CB 21.950 21.950 20.106 1.844 RESID 27 (A): H 6.962 6.962 8.433 -1.471 RESID 28 (T): N 116.784 116.784 119.113 -2.329 RESID 28 (T): HA 3.867 3.867 4.149 -0.282 RESID 28 (T): C 174.957 174.957 174.870 0.087 RESID 28 (T): CA 64.820 64.820 64.833 -0.013 RESID 28 (T): CB 69.197 69.197 68.829 0.368 RESID 28 (T): H 10.053 10.053 8.807 1.246 RESID 29 (W): N 114.763 114.763 118.889 -4.126 RESID 29 (W): HA 4.522 4.522 4.819 -0.297 RESID 29 (W): C 175.478 175.478 175.592 -0.114 RESID 29 (W): CA 53.505 53.505 55.642 -2.137 RESID 29 (W): CB 29.344 29.344 28.941 0.403 RESID 29 (W): H 6.495 6.495 7.498 -1.003 RESID 30 (C): N 122.729 122.729 121.045 1.684 RESID 30 (C): HA 4.491 4.491 4.382 0.109 RESID 30 (C): CA 58.502 58.502 58.572 -0.070 RESID 30 (C): CB 27.648 27.648 29.877 -2.229 RESID 30 (C): H 6.484 6.484 7.405 -0.921 RESID 33 (C): HA 3.960 3.960 4.121 -0.161 RESID 33 (C): C 176.605 176.605 175.677 0.928 RESID 33 (C): CA 63.563 63.563 60.877 2.686 RESID 33 (C): CB 28.227 28.227 27.372 0.855 RESID 34 (K): N 120.638 120.638 119.648 0.990 RESID 34 (K): HA 3.922 3.922 3.912 0.010 RESID 34 (K): C 178.623 178.623 177.474 1.149 RESID 34 (K): CA 59.122 59.122 58.279 0.843 RESID 34 (K): CB 32.187 32.187 31.326 0.861 RESID 34 (K): H 7.828 7.828 7.319 0.509 RESID 35 (M): N 115.754 115.754 118.624 -2.870 RESID 35 (M): HA 4.230 4.230 4.351 -0.121 RESID 35 (M): C 177.927 177.927 177.388 0.539 RESID 35 (M): CA 56.931 56.931 55.826 1.105 RESID 35 (M): CB 32.038 32.038 33.120 -1.082 RESID 35 (M): H 7.612 7.612 7.550 0.062 RESID 36 (I): N 114.905 114.905 119.250 -4.345 RESID 36 (I): HA 4.252 4.252 3.852 0.400 RESID 36 (I): C 176.681 176.681 177.358 -0.677 RESID 36 (I): CA 60.143 60.143 62.272 -2.129 RESID 36 (I): CB 38.885 38.885 37.135 1.750 RESID 36 (I): H 7.399 7.399 7.542 -0.143 RESID 37 (A): N 125.154 125.154 123.120 2.034 RESID 37 (A): HA 4.079 4.079 3.985 0.094 RESID 37 (A): CA 57.071 57.071 56.764 0.306 RESID 37 (A): CB 15.458 15.458 16.247 -0.789 RESID 37 (A): H 7.587 7.587 7.482 0.105 RESID 38 (P): HA 4.239 4.239 4.274 -0.035 RESID 38 (P): C 179.456 179.456 178.029 1.427 RESID 38 (P): CA 65.187 65.187 64.686 0.500 RESID 38 (P): CB 30.763 30.763 31.604 -0.841 RESID 39 (M): N 117.231 117.231 118.627 -1.396 RESID 39 (M): HA 3.854 3.854 3.926 -0.072 RESID 39 (M): C 177.388 177.388 177.283 0.105 RESID 39 (M): CA 57.916 57.916 58.911 -0.995 RESID 39 (M): CB 32.238 32.238 32.403 -0.165 RESID 39 (M): H 7.051 7.051 7.623 -0.572 RESID 40 (I): N 117.419 117.419 119.222 -1.803 RESID 40 (I): HA 3.675 3.675 3.063 0.612 RESID 40 (I): C 177.699 177.699 177.252 0.447 RESID 40 (I): CA 63.669 63.669 64.465 -0.796 RESID 40 (I): CB 35.771 35.771 38.176 -2.405 RESID 40 (I): H 7.825 7.825 7.354 0.471 RESID 41 (E): N 119.014 119.014 118.405 0.609 RESID 41 (E): HA 3.586 3.586 3.822 -0.236 RESID 41 (E): C 180.065 180.065 178.526 1.539 RESID 41 (E): CA 59.407 59.407 59.123 0.284 RESID 41 (E): CB 28.474 28.474 29.127 -0.653 RESID 41 (E): H 7.475 7.475 7.602 -0.127 RESID 42 (K): N 120.988 120.988 120.081 0.907 RESID 42 (K): HA 3.917 3.917 3.922 -0.005 RESID 42 (K): C 179.895 179.895 178.721 1.174 RESID 42 (K): CA 59.034 59.034 59.067 -0.033 RESID 42 (K): CB 30.845 30.845 32.043 -1.198 RESID 42 (K): H 7.402 7.402 7.430 -0.028 RESID 43 (F): N 118.946 118.946 118.332 0.614 RESID 43 (F): HA 3.164 3.164 3.958 -0.794 RESID 43 (F): C 177.806 177.806 177.717 0.089 RESID 43 (F): CA 60.022 60.022 59.296 0.726 RESID 43 (F): CB 37.420 37.420 38.047 -0.627 RESID 43 (F): H 8.270 8.270 7.228 1.042 RESID 44 (S): N 116.035 116.035 113.259 2.776 RESID 44 (S): HA 2.873 2.873 4.296 -1.423 RESID 44 (S): C 175.522 175.522 175.947 -0.425 RESID 44 (S): CA 60.173 60.173 59.930 0.243 RESID 44 (S): CB 61.911 61.911 63.075 -1.164 RESID 44 (S): H 7.763 7.763 7.698 0.065 RESID 45 (E): N 120.563 120.563 121.824 -1.261 RESID 45 (E): HA 4.059 4.059 3.963 0.096 RESID 45 (E): C 177.798 177.798 177.423 0.375 RESID 45 (E): CA 57.303 57.303 58.892 -1.589 RESID 45 (E): CB 29.637 29.637 29.650 -0.013 RESID 45 (E): H 6.888 6.888 7.698 -0.810 RESID 46 (Q): N 118.400 118.400 116.885 1.515 RESID 46 (Q): HA 3.927 3.927 4.170 -0.243 RESID 46 (Q): C 175.422 175.422 176.591 -1.169 RESID 46 (Q): CA 57.033 57.033 57.336 -0.303 RESID 46 (Q): CB 29.690 29.690 30.800 -1.110 RESID 46 (Q): H 7.451 7.451 7.339 0.112 RESID 47 (Y): N 115.979 115.979 114.982 0.997 RESID 47 (Y): HA 4.983 4.983 5.100 -0.117 RESID 47 (Y): CA 56.084 56.084 53.719 2.365 RESID 47 (Y): CB 38.074 38.074 37.991 0.083 RESID 47 (Y): H 7.433 7.433 7.440 -0.007 RESID 48 (P): HA 4.711 4.711 4.671 0.040 RESID 48 (P): C 177.453 177.453 177.732 -0.279 RESID 48 (P): CA 64.294 64.294 64.060 0.234 RESID 48 (P): CB 31.870 31.870 32.227 -0.357 RESID 49 (Q): N 119.035 119.035 117.866 1.169 RESID 49 (Q): HA 4.360 4.360 4.226 0.134 RESID 49 (Q): C 174.990 174.990 175.637 -0.647 RESID 49 (Q): CA 56.460 56.460 56.942 -0.482 RESID 49 (Q): CB 27.779 27.779 27.574 0.205 RESID 49 (Q): H 9.617 9.617 8.525 1.092 RESID 50 (A): N 127.008 127.008 121.016 5.992 RESID 50 (A): HA 5.047 5.047 4.569 0.478 RESID 50 (A): C 175.173 175.173 176.373 -1.200 RESID 50 (A): CA 50.049 50.049 50.619 -0.570 RESID 50 (A): CB 22.166 22.166 21.319 0.847 RESID 50 (A): H 8.170 8.170 7.400 0.770 RESID 51 (D): N 120.039 120.039 120.941 -0.902 RESID 51 (D): HA 5.105 5.105 4.374 0.731 RESID 51 (D): C 174.707 174.707 174.548 0.159 RESID 51 (D): CA 53.004 53.004 53.662 -0.658 RESID 51 (D): CB 44.273 44.273 44.029 0.244 RESID 51 (D): H 8.411 8.411 8.721 -0.310 RESID 52 (F): N 120.670 120.670 118.630 2.040 RESID 52 (F): HA 5.179 5.179 5.343 -0.164 RESID 52 (F): C 174.633 174.633 173.923 0.710 RESID 52 (F): CA 56.712 56.712 54.798 1.914 RESID 52 (F): CB 41.874 41.874 40.064 1.810 RESID 52 (F): H 8.943 8.943 7.042 1.901 RESID 53 (Y): N 120.949 120.949 122.458 -1.509 RESID 53 (Y): HA 5.477 5.477 5.554 -0.077 RESID 53 (Y): C 174.507 174.507 174.341 0.166 RESID 53 (Y): CA 55.713 55.713 56.610 -0.897 RESID 53 (Y): CB 45.842 45.842 42.757 3.085 RESID 53 (Y): H 9.336 9.336 9.202 0.134 RESID 54 (K): N 115.771 115.771 119.089 -3.318 RESID 54 (K): HA 5.499 5.499 5.400 0.099 RESID 54 (K): C 173.200 173.200 173.619 -0.419 RESID 54 (K): CA 53.495 53.495 55.054 -1.559 RESID 54 (K): CB 35.956 35.956 37.475 -1.520 RESID 54 (K): H 8.451 8.451 9.081 -0.630 RESID 55 (L): N 123.037 123.037 120.174 2.863 RESID 55 (L): HA 4.471 4.471 5.131 -0.660 RESID 55 (L): C 172.053 172.053 173.302 -1.249 RESID 55 (L): CA 55.386 55.386 53.790 1.596 RESID 55 (L): CB 45.813 45.813 46.092 -0.279 RESID 55 (L): H 8.783 8.783 8.608 0.175 RESID 56 (D): N 126.250 126.250 124.042 2.208 RESID 56 (D): HA 4.157 4.157 5.025 -0.868 RESID 56 (D): C 178.219 178.219 176.994 1.225 RESID 56 (D): CA 52.242 52.242 54.496 -2.254 RESID 56 (D): CB 40.748 40.748 41.351 -0.603 RESID 56 (D): H 8.580 8.580 8.311 0.269 RESID 57 (V): N 123.015 123.015 125.444 -2.429 RESID 57 (V): HA 3.416 3.416 3.937 -0.521 RESID 57 (V): C 175.672 175.672 176.258 -0.586 RESID 57 (V): CA 64.696 64.696 64.166 0.530 RESID 57 (V): CB 31.003 31.003 32.150 -1.147 RESID 57 (V): H 8.767 8.767 8.744 0.023 RESID 58 (D): N 118.536 118.536 118.586 -0.050 RESID 58 (D): HA 4.695 4.695 4.614 0.081 RESID 58 (D): C 177.541 177.541 177.187 0.354 RESID 58 (D): CA 56.159 56.159 57.137 -0.978 RESID 58 (D): CB 40.470 40.470 41.012 -0.542 RESID 58 (D): H 8.653 8.653 8.195 0.458 RESID 59 (E): N 119.610 119.610 118.439 1.171 RESID 59 (E): HA 4.353 4.353 4.364 -0.011 RESID 59 (E): C 177.106 177.106 177.558 -0.452 RESID 59 (E): CA 57.369 57.369 57.408 -0.040 RESID 59 (E): CB 31.700 31.700 31.243 0.457 RESID 59 (E): H 7.596 7.596 7.643 -0.047 RESID 60 (L): N 121.513 121.513 121.227 0.286 RESID 60 (L): HA 4.912 4.912 4.764 0.148 RESID 60 (L): C 177.050 177.050 176.730 0.320 RESID 60 (L): CA 52.364 52.364 52.777 -0.413 RESID 60 (L): CB 41.622 41.622 39.470 2.152 RESID 60 (L): H 7.689 7.689 8.288 -0.599 RESID 61 (G): N 111.170 111.170 110.049 1.121 RESID 61 (G): C 176.313 176.313 175.514 0.799 RESID 61 (G): CA 48.223 48.223 46.934 1.290 RESID 61 (G): H 8.218 8.218 8.133 0.085 RESID 62 (D): N 119.711 119.711 120.846 -1.135 RESID 62 (D): HA 4.318 4.318 4.470 -0.152 RESID 62 (D): C 178.935 178.935 177.999 0.936 RESID 62 (D): CA 56.679 56.679 57.303 -0.624 RESID 62 (D): CB 39.263 39.263 40.332 -1.069 RESID 62 (D): H 9.141 9.141 8.553 0.588 RESID 63 (V): N 120.511 120.511 120.001 0.510 RESID 63 (V): HA 3.323 3.323 3.741 -0.418 RESID 63 (V): C 179.266 179.266 177.710 1.556 RESID 63 (V): CA 65.394 65.394 65.693 -0.299 RESID 63 (V): CB 31.292 31.292 31.315 -0.023 RESID 63 (V): H 7.275 7.275 7.659 -0.384 RESID 64 (A): N 122.711 122.711 121.098 1.613 RESID 64 (A): HA 3.790 3.790 3.893 -0.103 RESID 64 (A): C 178.540 178.540 179.480 -0.940 RESID 64 (A): CA 55.885 55.885 55.315 0.570 RESID 64 (A): CB 17.817 17.817 18.557 -0.740 RESID 64 (A): H 7.264 7.264 7.784 -0.520 RESID 65 (Q): N 117.988 117.988 118.217 -0.229 RESID 65 (Q): HA 4.057 4.057 4.051 0.006 RESID 65 (Q): C 180.544 180.544 177.814 2.730 RESID 65 (Q): CA 59.009 59.009 58.159 0.850 RESID 65 (Q): CB 28.301 28.301 28.233 0.068 RESID 65 (Q): H 8.344 8.344 8.210 0.135 RESID 66 (K): N 120.050 120.050 118.958 1.092 RESID 66 (K): HA 4.054 4.054 4.026 0.028 RESID 66 (K): C 176.954 176.954 177.302 -0.348 RESID 66 (K): CA 58.817 58.817 58.006 0.811 RESID 66 (K): CB 32.179 32.179 32.004 0.175 RESID 66 (K): H 7.971 7.971 7.641 0.330 RESID 67 (N): N 114.553 114.553 115.257 -0.704 RESID 67 (N): HA 4.776 4.776 4.434 0.342 RESID 67 (N): C 171.614 171.614 174.686 -3.072 RESID 67 (N): CA 54.080 54.080 52.858 1.222 RESID 67 (N): CB 40.109 40.109 38.643 1.466 RESID 67 (N): H 7.064 7.064 7.347 -0.283 RESID 68 (E): N 114.491 114.491 116.344 -1.853 RESID 68 (E): HA 3.741 3.741 3.888 -0.147 RESID 68 (E): C 175.660 175.660 173.907 1.753 RESID 68 (E): CA 57.006 57.006 57.364 -0.357 RESID 68 (E): CB 26.972 26.972 28.426 -1.454 RESID 68 (E): H 7.755 7.755 7.928 -0.173 RESID 69 (V): N 120.375 120.375 118.248 2.127 RESID 69 (V): HA 3.904 3.904 4.484 -0.580 RESID 69 (V): C 175.415 175.415 173.913 1.502 RESID 69 (V): CA 62.870 62.870 61.259 1.611 RESID 69 (V): CB 30.914 30.914 32.576 -1.662 RESID 69 (V): H 7.787 7.787 8.000 -0.213 RESID 70 (S): N 121.558 121.558 123.593 -2.035 RESID 70 (S): HA 4.488 4.488 4.609 -0.121 RESID 70 (S): C 172.616 172.616 174.455 -1.839 RESID 70 (S): CA 57.728 57.728 58.762 -1.034 RESID 70 (S): CB 64.713 64.713 64.320 0.393 RESID 70 (S): H 8.565 8.565 8.648 -0.083 RESID 71 (A): N 125.848 125.848 124.772 1.076 RESID 71 (A): HA 4.579 4.579 4.677 -0.098 RESID 71 (A): C 175.531 175.531 175.962 -0.431 RESID 71 (A): CA 51.492 51.492 51.476 0.016 RESID 71 (A): CB 21.362 21.362 20.006 1.355 RESID 71 (A): H 7.861 7.861 8.101 -0.240 RESID 72 (M): N 118.991 118.991 117.287 1.704 RESID 72 (M): HA 4.879 4.879 5.008 -0.129 RESID 72 (M): CA 51.907 51.907 52.076 -0.169 RESID 72 (M): CB 35.595 35.595 34.060 1.535 RESID 72 (M): H 8.553 8.553 8.165 0.388 RESID 73 (P): HA 5.006 5.006 4.969 0.037 RESID 73 (P): C 176.015 176.015 176.349 -0.334 RESID 73 (P): CA 63.029 63.029 62.383 0.646 RESID 73 (P): CB 34.365 34.365 33.421 0.944 RESID 74 (T): N 114.577 114.577 118.045 -3.468 RESID 74 (T): HA 5.013 5.013 5.045 -0.032 RESID 74 (T): C 171.538 171.538 173.109 -1.571 RESID 74 (T): CA 63.556 63.556 61.959 1.597 RESID 74 (T): CB 73.238 73.238 72.430 0.808 RESID 74 (T): H 7.772 7.772 9.178 -1.406 RESID 75 (L): N 131.086 131.086 127.146 3.940 RESID 75 (L): HA 5.486 5.486 5.406 0.080 RESID 75 (L): C 174.827 174.827 175.446 -0.619 RESID 75 (L): CA 53.322 53.322 54.228 -0.906 RESID 75 (L): CB 44.149 44.149 43.878 0.271 RESID 75 (L): H 9.517 9.517 9.451 0.066 RESID 76 (L): N 123.573 123.573 124.851 -1.278 RESID 76 (L): HA 4.903 4.903 4.952 -0.049 RESID 76 (L): C 174.229 174.229 175.109 -0.880 RESID 76 (L): CA 53.487 53.487 53.909 -0.422 RESID 76 (L): CB 46.070 46.070 45.324 0.746 RESID 76 (L): H 9.214 9.214 9.134 0.080 RESID 77 (L): N 123.032 123.032 125.437 -2.405 RESID 77 (L): HA 5.248 5.248 5.552 -0.304 RESID 77 (L): C 174.961 174.961 175.893 -0.932 RESID 77 (L): CA 54.729 54.729 53.425 1.304 RESID 77 (L): CB 42.691 42.691 42.678 0.013 RESID 77 (L): H 8.189 8.189 9.123 -0.934 RESID 78 (F): N 121.929 121.929 122.862 -0.933 RESID 78 (F): HA 5.397 5.397 4.836 0.561 RESID 78 (F): C 174.427 174.427 174.182 0.245 RESID 78 (F): CA 56.381 56.381 56.905 -0.524 RESID 78 (F): CB 44.318 44.318 44.139 0.180 RESID 78 (F): H 9.748 9.748 9.119 0.629 RESID 79 (K): N 117.221 117.221 120.491 -3.270 RESID 79 (K): HA 4.813 4.813 5.352 -0.539 RESID 79 (K): C 177.709 177.709 176.274 1.435 RESID 79 (K): CA 57.422 57.422 55.260 2.162 RESID 79 (K): CB 36.270 36.270 35.575 0.695 RESID 79 (K): H 8.741 8.741 9.342 -0.601 RESID 80 (N): N 125.563 125.563 125.116 0.447 RESID 80 (N): HA 4.305 4.305 4.381 -0.076 RESID 80 (N): C 175.395 175.395 175.648 -0.253 RESID 80 (N): CA 54.469 54.469 53.754 0.715 RESID 80 (N): CB 37.671 37.671 36.064 1.607 RESID 80 (N): H 8.890 8.890 8.998 -0.108 RESID 81 (G): N 102.976 102.976 103.496 -0.520 RESID 81 (G): C 173.223 173.223 173.986 -0.763 RESID 81 (G): CA 45.645 45.645 45.420 0.225 RESID 81 (G): H 8.640 8.640 8.880 -0.240 RESID 82 (K): N 119.280 119.280 119.633 -0.353 RESID 82 (K): HA 4.723 4.723 4.712 0.011 RESID 82 (K): C 174.897 174.897 175.179 -0.282 RESID 82 (K): CA 54.355 54.355 54.167 0.188 RESID 82 (K): CB 35.327 35.327 35.737 -0.410 RESID 82 (K): H 7.583 7.583 7.674 -0.091 RESID 83 (E): N 125.460 125.460 120.069 5.391 RESID 83 (E): HA 3.859 3.859 3.637 0.222 RESID 83 (E): C 177.249 177.249 177.340 -0.091 RESID 83 (E): CA 56.959 56.959 57.495 -0.535 RESID 83 (E): CB 30.512 30.512 30.232 0.280 RESID 83 (E): H 8.818 8.818 8.670 0.148 RESID 84 (V): N 121.989 121.989 112.643 9.346 RESID 84 (V): HA 4.422 4.422 4.372 0.050 RESID 84 (V): C 175.625 175.625 175.007 0.618 RESID 84 (V): CA 61.083 61.083 61.810 -0.727 RESID 84 (V): CB 33.091 33.091 34.236 -1.145 RESID 84 (V): H 9.281 9.281 8.051 1.230 RESID 85 (A): N 121.284 121.284 122.651 -1.367 RESID 85 (A): HA 4.399 4.399 4.574 -0.175 RESID 85 (A): C 173.805 173.805 174.503 -0.698 RESID 85 (A): CA 52.656 52.656 52.197 0.459 RESID 85 (A): CB 21.987 21.987 21.506 0.481 RESID 85 (A): H 7.564 7.564 7.523 0.041 RESID 86 (K): N 119.558 119.558 120.895 -1.337 RESID 86 (K): HA 4.946 4.946 5.364 -0.418 RESID 86 (K): C 174.999 174.999 174.542 0.457 RESID 86 (K): CA 55.339 55.339 55.157 0.182 RESID 86 (K): CB 35.605 35.605 35.366 0.239 RESID 86 (K): H 8.000 8.000 8.205 -0.205 RESID 87 (V): N 126.118 126.118 123.762 2.356 RESID 87 (V): HA 4.703 4.703 4.397 0.306 RESID 87 (V): C 174.516 174.516 174.830 -0.314 RESID 87 (V): CA 61.379 61.379 61.530 -0.151 RESID 87 (V): CB 34.187 34.187 35.715 -1.528 RESID 87 (V): H 9.198 9.198 9.143 0.055 RESID 88 (V): N 128.549 128.549 127.635 0.914 RESID 88 (V): HA 4.454 4.454 4.589 -0.135 RESID 88 (V): C 176.142 176.142 175.054 1.088 RESID 88 (V): CA 61.982 61.982 61.079 0.903 RESID 88 (V): CB 32.641 32.641 30.927 1.714 RESID 88 (V): H 9.031 9.031 8.756 0.275 RESID 89 (G): N 114.516 114.516 111.137 3.379 RESID 89 (G): C 173.063 173.063 172.551 0.512 RESID 89 (G): CA 43.506 43.506 45.440 -1.933 RESID 89 (G): H 8.379 8.379 7.370 1.009 RESID 90 (A): N 122.292 122.292 124.477 -2.185 RESID 90 (A): HA 4.195 4.195 4.275 -0.080 RESID 90 (A): C 174.897 174.897 176.817 -1.920 RESID 90 (A): CA 50.439 50.439 52.602 -2.163 RESID 90 (A): CB 17.881 17.881 18.638 -0.757 RESID 90 (A): H 8.592 8.592 8.553 0.039 RESID 91 (N): N 120.220 120.220 123.877 -3.657 RESID 91 (N): HA 5.111 5.111 5.024 0.087 RESID 91 (N): CA 50.012 50.012 49.723 0.289 RESID 91 (N): CB 38.978 38.978 39.719 -0.742 RESID 91 (N): H 7.386 7.386 8.444 -1.058 RESID 92 (P): HA 4.028 4.028 4.277 -0.249 RESID 92 (P): CA 62.097 62.097 66.640 -4.543 RESID 93 (A): HA 4.095 4.095 4.213 -0.118 RESID 93 (A): C 180.205 180.205 179.298 0.907 RESID 93 (A): CA 55.166 55.166 54.779 0.387 RESID 93 (A): CB 17.981 17.981 17.780 0.201 RESID 94 (A): N 120.499 120.499 121.581 -1.082 RESID 94 (A): HA 4.061 4.061 4.208 -0.147 RESID 94 (A): C 180.917 180.917 180.012 0.905 RESID 94 (A): CA 54.260 54.260 54.897 -0.637 RESID 94 (A): CB 18.798 18.798 18.387 0.410 RESID 94 (A): H 7.223 7.223 8.436 -1.213 RESID 95 (I): N 119.397 119.397 117.799 1.598 RESID 95 (I): HA 3.352 3.352 3.810 -0.458 RESID 95 (I): C 176.217 176.217 177.077 -0.860 RESID 95 (I): CA 65.953 65.953 62.078 3.875 RESID 95 (I): CB 38.380 38.380 36.725 1.655 RESID 95 (I): H 7.772 7.772 8.661 -0.889 RESID 96 (K): N 118.919 118.919 122.182 -3.263 RESID 96 (K): HA 3.017 3.017 3.837 -0.820 RESID 96 (K): C 177.824 177.824 179.143 -1.319 RESID 96 (K): CA 60.626 60.626 59.595 1.031 RESID 96 (K): CB 32.165 32.165 32.408 -0.243 RESID 96 (K): H 8.112 8.112 7.681 0.431 RESID 97 (Q): N 115.480 115.480 117.259 -1.779 RESID 97 (Q): HA 3.852 3.852 4.065 -0.213 RESID 97 (Q): C 178.014 178.014 178.211 -0.197 RESID 97 (Q): CA 58.583 58.583 57.922 0.661 RESID 97 (Q): CB 28.344 28.344 28.054 0.290 RESID 97 (Q): H 7.686 7.686 8.341 -0.655 RESID 98 (A): N 120.911 120.911 123.346 -2.435 RESID 98 (A): HA 3.930 3.930 4.014 -0.084 RESID 98 (A): C 179.544 179.544 180.010 -0.466 RESID 98 (A): CA 54.749 54.749 54.904 -0.155 RESID 98 (A): CB 17.915 17.915 18.060 -0.145 RESID 98 (A): H 7.446 7.446 7.343 0.103 RESID 99 (I): N 117.780 117.780 119.144 -1.364 RESID 99 (I): HA 3.047 3.047 4.000 -0.953 RESID 99 (I): C 177.087 177.087 178.294 -1.207 RESID 99 (I): CA 65.459 65.459 62.403 3.056 RESID 99 (I): CB 38.132 38.132 35.779 2.353 RESID 99 (I): H 7.735 7.735 8.410 -0.675 RESID 100 (A): N 119.516 119.516 121.319 -1.803 RESID 100 (A): C 180.431 180.431 178.263 2.168 RESID 100 (A): CA 55.245 55.245 53.892 1.353 RESID 100 (A): CB 18.293 18.293 18.266 0.027 RESID 100 (A): H 8.214 8.214 7.444 0.770 RESID 101 (A): N 115.674 115.674 121.130 -5.456 RESID 101 (A): HA 4.070 4.070 4.261 -0.191 RESID 101 (A): C 178.213 178.213 178.856 -0.643 RESID 101 (A): CA 53.884 53.884 53.638 0.246 RESID 101 (A): CB 19.043 19.043 19.717 -0.674 RESID 101 (A): H 7.619 7.619 8.055 -0.436 RESID 102 (N): N 115.986 115.986 116.102 -0.116 RESID 102 (N): HA 4.784 4.784 4.610 0.174 RESID 102 (N): C 172.740 172.740 176.114 -3.374 RESID 102 (N): CA 54.300 54.300 53.791 0.509 RESID 102 (N): CB 42.889 42.889 38.886 4.003 RESID 102 (N): H 7.116 7.116 8.100 -0.984 N HA C CA CB H RESID 3 (T): 1.984 -0.286 0.276 0.776 -0.286 -0.876 RESID 4 (Q): 4.337 -0.245 1.240 -0.503 -0.710 0.501 RESID 5 (F): 0.871 -0.104 0.006 2.974 -0.733 -0.489 RESID 6 (K): 1.984 0.051 1.046 0.139 -1.144 0.221 RESID 7 (T): -2.931 -0.032 -0.355 -0.794 0.370 -0.211 RESID 8 (A): 0.334 -0.508 -0.207 0.487 0.016 0.248 RESID 9 (S): -2.458 0.071 0.161 -0.657 0.016 -0.287 RESID 10 (E): 0.059 0.118 0.720 -0.121 1.908 0.135 RESID 11 (F): 1.273 -0.362 -2.056 -0.025 -1.199 -0.497 RESID 12 (D): -0.401 -0.322 0.144 -0.160 -0.436 -0.710 RESID 13 (S): -3.481 -0.095 -0.249 -0.200 0.135 -0.475 RESID 14 (A): 0.654 0.085 0.607 0.477 0.656 0.160 RESID 15 (I): -12.309 0.059 -1.742 1.524 1.756 -0.574 RESID 16 (A): 3.328 -0.241 0.101 -0.226 0.157 -0.686 RESID 17 (Q): -3.644 -0.065 ----- 0.507 3.812 -0.128 RESID 18 (D): -2.957 -0.073 0.009 -0.780 -0.532 0.065 RESID 19 (K): -0.275 -0.047 -0.748 -0.174 0.561 0.047 RESID 20 (L): -2.689 -0.162 -1.383 1.276 -0.471 -0.176 RESID 21 (V): 0.986 -0.060 -0.743 -0.030 2.634 -0.046 RESID 22 (V): 0.701 -0.015 -0.006 -0.532 1.354 -0.273 RESID 23 (V): -3.120 -0.642 -0.858 1.555 0.226 0.805 RESID 24 (A): 0.159 0.031 -0.731 0.499 -0.816 -0.407 RESID 25 (F): -2.239 -0.418 0.200 2.059 -0.888 0.058 RESID 26 (Y): -0.860 0.455 -1.090 -0.551 2.329 0.496 RESID 27 (A): -1.356 -0.211 1.314 -0.120 1.844 -1.471 RESID 28 (T): -2.329 -0.282 0.087 -0.013 0.368 1.246 RESID 29 (W): -4.126 -0.297 -0.114 -2.137 0.403 -1.003 RESID 30 (C): 1.684 0.109 ----- -0.070 -2.229 -0.921 RESID 33 (C): ----- -0.161 0.928 2.686 0.855 ----- RESID 34 (K): 0.990 0.010 1.149 0.843 0.861 0.509 RESID 35 (M): -2.870 -0.121 0.539 1.105 -1.082 0.062 RESID 36 (I): -4.345 0.400 -0.677 -2.129 1.750 -0.143 RESID 37 (A): 2.034 0.094 ----- 0.306 -0.789 0.105 RESID 38 (P): ----- -0.035 1.427 0.500 -0.841 ----- RESID 39 (M): -1.396 -0.072 0.105 -0.995 -0.165 -0.572 RESID 40 (I): -1.803 0.612 0.447 -0.796 -2.405 0.471 RESID 41 (E): 0.609 -0.236 1.539 0.284 -0.653 -0.127 RESID 42 (K): 0.907 -0.005 1.174 -0.033 -1.198 -0.028 RESID 43 (F): 0.614 -0.794 0.089 0.726 -0.627 1.042 RESID 44 (S): 2.776 -1.423 -0.425 0.243 -1.164 0.065 RESID 45 (E): -1.261 0.096 0.375 -1.589 -0.013 -0.810 RESID 46 (Q): 1.515 -0.243 -1.169 -0.303 -1.110 0.112 RESID 47 (Y): 0.997 -0.117 ----- 2.365 0.083 -0.007 RESID 48 (P): ----- 0.040 -0.279 0.234 -0.357 ----- RESID 49 (Q): 1.169 0.134 -0.647 -0.482 0.205 1.092 RESID 50 (A): 5.992 0.478 -1.200 -0.570 0.847 0.770 RESID 51 (D): -0.902 0.731 0.159 -0.658 0.244 -0.310 RESID 52 (F): 2.040 -0.164 0.710 1.914 1.810 1.901 RESID 53 (Y): -1.509 -0.077 0.166 -0.897 3.085 0.134 RESID 54 (K): -3.318 0.099 -0.419 -1.559 -1.520 -0.630 RESID 55 (L): 2.863 -0.660 -1.249 1.596 -0.279 0.175 RESID 56 (D): 2.208 -0.868 1.225 -2.254 -0.603 0.269 RESID 57 (V): -2.429 -0.521 -0.586 0.530 -1.147 0.023 RESID 58 (D): -0.050 0.081 0.354 -0.978 -0.542 0.458 RESID 59 (E): 1.171 -0.011 -0.452 -0.040 0.457 -0.047 RESID 60 (L): 0.286 0.148 0.320 -0.413 2.152 -0.599 RESID 61 (G): 1.121 ----- 0.799 1.290 ----- 0.085 RESID 62 (D): -1.135 -0.152 0.936 -0.624 -1.069 0.588 RESID 63 (V): 0.510 -0.418 1.556 -0.299 -0.023 -0.384 RESID 64 (A): 1.613 -0.103 -0.940 0.570 -0.740 -0.520 RESID 65 (Q): -0.229 0.006 2.730 0.850 0.068 0.135 RESID 66 (K): 1.092 0.028 -0.348 0.811 0.175 0.330 RESID 67 (N): -0.704 0.342 -3.072 1.222 1.466 -0.283 RESID 68 (E): -1.853 -0.147 1.753 -0.357 -1.454 -0.173 RESID 69 (V): 2.127 -0.580 1.502 1.611 -1.662 -0.213 RESID 70 (S): -2.035 -0.121 -1.839 -1.034 0.393 -0.083 RESID 71 (A): 1.076 -0.098 -0.431 0.016 1.355 -0.240 RESID 72 (M): 1.704 -0.129 ----- -0.169 1.535 0.388 RESID 73 (P): ----- 0.037 -0.334 0.646 0.944 ----- RESID 74 (T): -3.468 -0.032 -1.571 1.597 0.808 -1.406 RESID 75 (L): 3.940 0.080 -0.619 -0.906 0.271 0.066 RESID 76 (L): -1.278 -0.049 -0.880 -0.422 0.746 0.080 RESID 77 (L): -2.405 -0.304 -0.932 1.304 0.013 -0.934 RESID 78 (F): -0.933 0.561 0.245 -0.524 0.180 0.629 RESID 79 (K): -3.270 -0.539 1.435 2.162 0.695 -0.601 RESID 80 (N): 0.447 -0.076 -0.253 0.715 1.607 -0.108 RESID 81 (G): -0.520 ----- -0.763 0.225 ----- -0.240 RESID 82 (K): -0.353 0.011 -0.282 0.188 -0.410 -0.091 RESID 83 (E): 5.391 0.222 -0.091 -0.535 0.280 0.148 RESID 84 (V): 9.346 0.050 0.618 -0.727 -1.145 1.230 RESID 85 (A): -1.367 -0.175 -0.698 0.459 0.481 0.041 RESID 86 (K): -1.337 -0.418 0.457 0.182 0.239 -0.205 RESID 87 (V): 2.356 0.306 -0.314 -0.151 -1.528 0.055 RESID 88 (V): 0.914 -0.135 1.088 0.903 1.714 0.275 RESID 89 (G): 3.379 ----- 0.512 -1.933 ----- 1.009 RESID 90 (A): -2.185 -0.080 -1.920 -2.163 -0.757 0.039 RESID 91 (N): -3.657 0.087 ----- 0.289 -0.742 -1.058 RESID 92 (P): ----- -0.249 ----- -4.543 ----- ----- RESID 93 (A): ----- -0.118 0.907 0.387 0.201 ----- RESID 94 (A): -1.082 -0.147 0.905 -0.637 0.410 -1.213 RESID 95 (I): 1.598 -0.458 -0.860 3.875 1.655 -0.889 RESID 96 (K): -3.263 -0.820 -1.319 1.031 -0.243 0.431 RESID 97 (Q): -1.779 -0.213 -0.197 0.661 0.290 -0.655 RESID 98 (A): -2.435 -0.084 -0.466 -0.155 -0.145 0.103 RESID 99 (I): -1.364 -0.953 -1.207 3.056 2.353 -0.675 RESID 100 (A): -1.803 ----- 2.168 1.353 0.027 0.770 RESID 101 (A): -5.456 -0.191 -0.643 0.246 -0.674 -0.436 RESID 102 (N): -0.116 0.174 -3.374 0.509 4.003 -0.984 DATA CS_STAT_INFO N RMS: 2.753 ppm Count: 93 Average Difference: 0.305 +/- 2.751 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 101 Average Difference: 0.103 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 92 Average Difference: 0.079 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 1.230 ppm Count: 99 Average Difference: -0.159 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 1.238 ppm Count: 95 Average Difference: -0.177 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 93 Average Difference: 0.074 +/- 0.598 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.020 125.020 119.931 5.089 RESID 2 (V): HA 4.078 4.078 4.307 -0.229 RESID 2 (V): C 175.261 175.261 175.800 -0.539 RESID 2 (V): CA 61.049 61.049 61.019 0.030 RESID 2 (V): CB 32.667 32.667 34.303 -1.636 RESID 2 (V): H 8.590 8.590 8.363 0.227 RESID 3 (T): N 125.759 125.759 123.640 2.119 RESID 3 (T): HA 4.138 4.138 4.398 -0.260 RESID 3 (T): C 173.129 173.129 172.934 0.195 RESID 3 (T): CA 62.804 62.804 62.275 0.529 RESID 3 (T): CB 69.547 69.547 69.706 -0.159 RESID 3 (T): H 7.778 7.778 8.605 -0.827 RESID 4 (Q): N 127.746 127.746 123.745 4.001 RESID 4 (Q): HA 4.739 4.739 5.007 -0.268 RESID 4 (Q): C 176.754 176.754 175.594 1.160 RESID 4 (Q): CA 54.435 54.435 54.721 -0.286 RESID 4 (Q): CB 29.530 29.530 30.256 -0.726 RESID 4 (Q): H 8.975 8.975 8.498 0.477 RESID 5 (F): N 126.242 126.242 126.109 0.133 RESID 5 (F): HA 4.817 4.817 4.665 0.152 RESID 5 (F): C 176.102 176.102 175.563 0.539 RESID 5 (F): CA 58.528 58.528 56.890 1.638 RESID 5 (F): CB 40.520 40.520 41.477 -0.957 RESID 5 (F): H 8.422 8.422 8.215 0.207 RESID 6 (K): N 119.482 119.482 116.957 2.525 RESID 6 (K): HA 4.621 4.621 4.539 0.082 RESID 6 (K): C 176.994 176.994 175.590 1.404 RESID 6 (K): CA 56.015 56.015 56.335 -0.320 RESID 6 (K): CB 34.132 34.132 34.155 -0.023 RESID 6 (K): H 9.822 9.822 8.570 1.252 RESID 7 (T): N 107.464 107.464 107.322 0.142 RESID 7 (T): HA 4.597 4.597 4.686 -0.089 RESID 7 (T): C 173.921 173.921 174.040 -0.119 RESID 7 (T): CA 59.155 59.155 59.580 -0.425 RESID 7 (T): CB 72.660 72.660 71.834 0.826 RESID 7 (T): H 7.484 7.484 7.407 0.077 RESID 8 (A): N 123.987 123.987 122.263 1.724 RESID 8 (A): HA 3.709 3.709 4.070 -0.361 RESID 8 (A): C 179.409 179.409 178.690 0.719 RESID 8 (A): CA 55.002 55.002 54.612 0.390 RESID 8 (A): CB 18.090 18.090 18.227 -0.137 RESID 8 (A): H 9.031 9.031 8.935 0.096 RESID 9 (S): N 112.387 112.387 114.271 -1.884 RESID 9 (S): HA 4.127 4.127 4.012 0.115 RESID 9 (S): C 177.070 177.070 176.589 0.481 RESID 9 (S): CA 61.109 61.109 61.048 0.061 RESID 9 (S): CB 62.226 62.226 62.633 -0.407 RESID 9 (S): H 8.161 8.161 8.140 0.021 RESID 10 (E): N 121.941 121.941 121.607 0.334 RESID 10 (E): HA 3.851 3.851 3.856 -0.005 RESID 10 (E): C 178.776 178.776 178.228 0.548 RESID 10 (E): CA 58.683 58.683 59.321 -0.638 RESID 10 (E): CB 31.004 31.004 29.010 1.994 RESID 10 (E): H 7.522 7.522 7.630 -0.108 RESID 11 (F): N 120.541 120.541 119.738 0.803 RESID 11 (F): HA 2.846 2.846 2.905 -0.059 RESID 11 (F): C 174.944 174.944 176.866 -1.922 RESID 11 (F): CA 60.707 60.707 60.883 -0.176 RESID 11 (F): CB 37.738 37.738 38.739 -1.001 RESID 11 (F): H 6.624 6.624 7.153 -0.529 RESID 12 (D): N 117.847 117.847 118.998 -1.151 RESID 12 (D): HA 3.831 3.831 4.116 -0.285 RESID 12 (D): C 178.767 178.767 178.915 -0.148 RESID 12 (D): CA 57.218 57.218 57.838 -0.620 RESID 12 (D): CB 40.299 40.299 40.234 0.065 RESID 12 (D): H 7.637 7.637 8.415 -0.778 RESID 13 (S): N 111.904 111.904 115.963 -4.059 RESID 13 (S): HA 4.034 4.034 4.091 -0.057 RESID 13 (S): C 176.341 176.341 175.855 0.486 RESID 13 (S): CA 60.857 60.857 61.116 -0.259 RESID 13 (S): CB 63.144 63.144 63.168 -0.024 RESID 13 (S): H 7.539 7.539 8.306 -0.767 RESID 14 (A): N 123.793 123.793 121.957 1.836 RESID 14 (A): HA 4.027 4.027 4.029 -0.003 RESID 14 (A): C 180.358 180.358 179.991 0.367 RESID 14 (A): CA 54.840 54.840 54.196 0.644 RESID 14 (A): CB 18.826 18.826 18.870 -0.044 RESID 14 (A): H 7.647 7.647 7.655 -0.008 RESID 15 (I): N 106.782 106.782 119.208 -12.426 RESID 15 (I): HA 3.720 3.720 3.641 0.079 RESID 15 (I): C 176.012 176.012 177.824 -1.812 RESID 15 (I): CA 63.495 63.495 61.676 1.819 RESID 15 (I): CB 37.795 37.795 36.242 1.553 RESID 15 (I): H 7.146 7.146 7.762 -0.616 RESID 16 (A): N 122.248 122.248 118.851 3.397 RESID 16 (A): HA 4.031 4.031 4.249 -0.218 RESID 16 (A): C 177.072 177.072 176.917 0.155 RESID 16 (A): CA 51.750 51.750 51.727 0.022 RESID 16 (A): CB 18.370 18.370 18.516 -0.146 RESID 16 (A): H 6.627 6.627 7.701 -1.074 RESID 17 (Q): N 115.254 115.254 118.410 -3.156 RESID 17 (Q): HA 4.219 4.219 4.255 -0.036 RESID 17 (Q): CA 55.898 55.898 55.284 0.614 RESID 17 (Q): CB 33.964 33.964 29.521 4.443 RESID 17 (Q): H 7.136 7.136 7.345 -0.209 RESID 18 (D): N 122.840 122.840 121.843 0.997 RESID 18 (D): HA 4.532 4.532 4.566 -0.034 RESID 18 (D): C 175.348 175.348 175.387 -0.039 RESID 18 (D): CA 53.510 53.510 54.452 -0.942 RESID 18 (D): CB 39.050 39.050 39.193 -0.143 RESID 18 (D): H 8.644 8.644 8.574 0.070 RESID 19 (K): N 118.503 118.503 114.433 4.070 RESID 19 (K): HA 4.383 4.383 4.545 -0.162 RESID 19 (K): C 173.289 173.289 174.758 -1.469 RESID 19 (K): CA 54.721 54.721 53.880 0.841 RESID 19 (K): CB 34.216 34.216 35.065 -0.849 RESID 19 (K): H 7.939 7.939 7.663 0.276 RESID 20 (L): N 120.813 120.813 123.825 -3.012 RESID 20 (L): HA 4.709 4.709 4.891 -0.182 RESID 20 (L): C 174.429 174.429 175.769 -1.340 RESID 20 (L): CA 55.787 55.787 54.501 1.286 RESID 20 (L): CB 41.561 41.561 41.923 -0.362 RESID 20 (L): H 8.625 8.625 8.748 -0.123 RESID 21 (V): N 128.813 128.813 127.520 1.293 RESID 21 (V): HA 4.265 4.265 4.277 -0.012 RESID 21 (V): C 174.618 174.618 174.780 -0.162 RESID 21 (V): CA 61.583 61.583 61.624 -0.042 RESID 21 (V): CB 34.577 34.577 32.685 1.892 RESID 21 (V): H 9.251 9.251 9.131 0.120 RESID 22 (V): N 130.243 130.243 128.486 1.757 RESID 22 (V): HA 4.263 4.263 4.381 -0.118 RESID 22 (V): C 174.802 174.802 174.569 0.233 RESID 22 (V): CA 61.642 61.642 61.036 0.606 RESID 22 (V): CB 32.824 32.824 31.231 1.593 RESID 22 (V): H 8.969 8.969 9.184 -0.215 RESID 23 (V): N 125.526 125.526 128.569 -3.043 RESID 23 (V): HA 4.652 4.652 4.874 -0.222 RESID 23 (V): C 174.086 174.086 174.738 -0.652 RESID 23 (V): CA 61.783 61.783 60.861 0.922 RESID 23 (V): CB 34.424 34.424 33.525 0.899 RESID 23 (V): H 9.555 9.555 8.890 0.665 RESID 24 (A): N 130.468 130.468 131.213 -0.745 RESID 24 (A): HA 5.003 5.003 4.962 0.041 RESID 24 (A): C 175.093 175.093 175.999 -0.906 RESID 24 (A): CA 51.109 51.109 50.680 0.429 RESID 24 (A): CB 19.543 19.543 19.756 -0.213 RESID 24 (A): H 9.004 9.004 9.465 -0.461 RESID 25 (F): N 124.289 124.289 126.470 -2.181 RESID 25 (F): HA 5.019 5.019 5.495 -0.476 RESID 25 (F): C 174.794 174.794 174.760 0.034 RESID 25 (F): CA 57.620 57.620 56.278 1.342 RESID 25 (F): CB 39.765 39.765 41.126 -1.361 RESID 25 (F): H 9.455 9.455 9.064 0.391 RESID 26 (Y): N 120.967 120.967 120.950 0.017 RESID 26 (Y): HA 5.351 5.351 4.875 0.475 RESID 26 (Y): C 171.352 171.352 172.543 -1.191 RESID 26 (Y): CA 54.831 54.831 55.987 -1.157 RESID 26 (Y): CB 42.934 42.934 40.410 2.523 RESID 26 (Y): H 8.908 8.908 8.426 0.482 RESID 27 (A): N 119.133 119.133 120.682 -1.549 RESID 27 (A): HA 4.559 4.559 5.379 -0.820 RESID 27 (A): C 179.092 179.092 178.013 1.079 RESID 27 (A): CA 50.154 50.154 49.187 0.967 RESID 27 (A): CB 21.950 21.950 20.806 1.143 RESID 27 (A): H 6.962 6.962 8.450 -1.488 RESID 28 (T): N 116.784 116.784 116.120 0.664 RESID 28 (T): HA 3.867 3.867 4.237 -0.370 RESID 28 (T): C 174.957 174.957 175.381 -0.424 RESID 28 (T): CA 64.820 64.820 64.459 0.361 RESID 28 (T): CB 69.197 69.197 69.179 0.018 RESID 28 (T): H 10.053 10.053 9.174 0.879 RESID 29 (W): N 114.763 114.763 118.284 -3.521 RESID 29 (W): HA 4.522 4.522 4.764 -0.242 RESID 29 (W): C 175.478 175.478 175.941 -0.463 RESID 29 (W): CA 53.505 53.505 55.194 -1.688 RESID 29 (W): CB 29.344 29.344 28.776 0.567 RESID 29 (W): H 6.495 6.495 7.408 -0.913 RESID 30 (C): N 122.729 122.729 120.381 2.348 RESID 30 (C): HA 4.491 4.491 4.481 0.010 RESID 30 (C): CA 58.502 58.502 58.799 -0.297 RESID 30 (C): CB 27.648 27.648 29.888 -2.240 RESID 30 (C): H 6.484 6.484 7.187 -0.703 RESID 33 (C): HA 3.960 3.960 4.053 -0.093 RESID 33 (C): C 176.605 176.605 175.677 0.928 RESID 33 (C): CA 63.563 63.563 60.634 2.929 RESID 33 (C): CB 28.227 28.227 27.428 0.799 RESID 34 (K): N 120.638 120.638 120.019 0.619 RESID 34 (K): HA 3.922 3.922 3.869 0.053 RESID 34 (K): C 178.623 178.623 177.314 1.309 RESID 34 (K): CA 59.122 59.122 57.866 1.256 RESID 34 (K): CB 32.187 32.187 30.971 1.216 RESID 34 (K): H 7.828 7.828 7.456 0.372 RESID 35 (M): N 115.754 115.754 118.132 -2.378 RESID 35 (M): HA 4.230 4.230 4.312 -0.082 RESID 35 (M): C 177.927 177.927 177.020 0.907 RESID 35 (M): CA 56.931 56.931 57.522 -0.591 RESID 35 (M): CB 32.038 32.038 33.566 -1.528 RESID 35 (M): H 7.612 7.612 7.632 -0.020 RESID 36 (I): N 114.905 114.905 119.855 -4.950 RESID 36 (I): HA 4.252 4.252 3.831 0.421 RESID 36 (I): C 176.681 176.681 177.254 -0.573 RESID 36 (I): CA 60.143 60.143 62.318 -2.175 RESID 36 (I): CB 38.885 38.885 37.219 1.666 RESID 36 (I): H 7.399 7.399 7.549 -0.150 RESID 37 (A): N 125.154 125.154 123.496 1.658 RESID 37 (A): HA 4.079 4.079 3.961 0.118 RESID 37 (A): CA 57.071 57.071 56.696 0.375 RESID 37 (A): CB 15.458 15.458 15.984 -0.526 RESID 37 (A): H 7.587 7.587 7.392 0.195 RESID 38 (P): HA 4.239 4.239 4.280 -0.041 RESID 38 (P): C 179.456 179.456 178.185 1.271 RESID 38 (P): CA 65.187 65.187 64.818 0.369 RESID 38 (P): CB 30.763 30.763 31.567 -0.804 RESID 39 (M): N 117.231 117.231 118.341 -1.110 RESID 39 (M): HA 3.854 3.854 3.835 0.019 RESID 39 (M): C 177.388 177.388 176.985 0.403 RESID 39 (M): CA 57.916 57.916 58.757 -0.841 RESID 39 (M): CB 32.238 32.238 32.284 -0.046 RESID 39 (M): H 7.051 7.051 7.777 -0.726 RESID 40 (I): N 117.419 117.419 119.202 -1.783 RESID 40 (I): HA 3.675 3.675 3.264 0.411 RESID 40 (I): C 177.699 177.699 177.112 0.587 RESID 40 (I): CA 63.669 63.669 64.719 -1.050 RESID 40 (I): CB 35.771 35.771 38.117 -2.346 RESID 40 (I): H 7.825 7.825 7.353 0.472 RESID 41 (E): N 119.014 119.014 119.931 -0.917 RESID 41 (E): HA 3.586 3.586 3.769 -0.183 RESID 41 (E): C 180.065 180.065 178.237 1.828 RESID 41 (E): CA 59.407 59.407 59.364 0.043 RESID 41 (E): CB 28.474 28.474 29.281 -0.807 RESID 41 (E): H 7.475 7.475 7.584 -0.109 RESID 42 (K): N 120.988 120.988 119.151 1.837 RESID 42 (K): HA 3.917 3.917 3.901 0.016 RESID 42 (K): C 179.895 179.895 178.863 1.032 RESID 42 (K): CA 59.034 59.034 58.878 0.156 RESID 42 (K): CB 30.845 30.845 31.899 -1.054 RESID 42 (K): H 7.402 7.402 7.568 -0.166 RESID 43 (F): N 118.946 118.946 118.705 0.241 RESID 43 (F): HA 3.164 3.164 3.880 -0.716 RESID 43 (F): C 177.806 177.806 177.409 0.397 RESID 43 (F): CA 60.022 60.022 59.590 0.432 RESID 43 (F): CB 37.420 37.420 38.165 -0.745 RESID 43 (F): H 8.270 8.270 7.207 1.063 RESID 44 (S): N 116.035 116.035 113.472 2.563 RESID 44 (S): HA 2.873 2.873 4.403 -1.530 RESID 44 (S): C 175.522 175.522 176.092 -0.570 RESID 44 (S): CA 60.173 60.173 60.325 -0.152 RESID 44 (S): CB 61.911 61.911 63.072 -1.161 RESID 44 (S): H 7.763 7.763 7.699 0.064 RESID 45 (E): N 120.563 120.563 121.701 -1.138 RESID 45 (E): HA 4.059 4.059 3.940 0.119 RESID 45 (E): C 177.798 177.798 177.607 0.191 RESID 45 (E): CA 57.303 57.303 58.628 -1.325 RESID 45 (E): CB 29.637 29.637 29.407 0.230 RESID 45 (E): H 6.888 6.888 7.978 -1.090 RESID 46 (Q): N 118.400 118.400 117.062 1.338 RESID 46 (Q): HA 3.927 3.927 4.165 -0.238 RESID 46 (Q): C 175.422 175.422 176.672 -1.250 RESID 46 (Q): CA 57.033 57.033 57.386 -0.353 RESID 46 (Q): CB 29.690 29.690 30.769 -1.079 RESID 46 (Q): H 7.451 7.451 7.333 0.118 RESID 47 (Y): N 115.979 115.979 115.157 0.822 RESID 47 (Y): HA 4.983 4.983 5.107 -0.124 RESID 47 (Y): CA 56.084 56.084 53.753 2.331 RESID 47 (Y): CB 38.074 38.074 37.925 0.149 RESID 47 (Y): H 7.433 7.433 7.579 -0.146 RESID 48 (P): HA 4.711 4.711 4.591 0.120 RESID 48 (P): C 177.453 177.453 177.460 -0.007 RESID 48 (P): CA 64.294 64.294 63.820 0.474 RESID 48 (P): CB 31.870 31.870 31.976 -0.106 RESID 49 (Q): N 119.035 119.035 118.717 0.318 RESID 49 (Q): HA 4.360 4.360 4.203 0.157 RESID 49 (Q): C 174.990 174.990 175.220 -0.230 RESID 49 (Q): CA 56.460 56.460 57.193 -0.733 RESID 49 (Q): CB 27.779 27.779 28.799 -1.020 RESID 49 (Q): H 9.617 9.617 8.400 1.217 RESID 50 (A): N 127.008 127.008 120.199 6.809 RESID 50 (A): HA 5.047 5.047 4.705 0.342 RESID 50 (A): C 175.173 175.173 176.571 -1.398 RESID 50 (A): CA 50.049 50.049 50.585 -0.536 RESID 50 (A): CB 22.166 22.166 21.040 1.126 RESID 50 (A): H 8.170 8.170 7.403 0.767 RESID 51 (D): N 120.039 120.039 121.417 -1.378 RESID 51 (D): HA 5.105 5.105 4.578 0.527 RESID 51 (D): C 174.707 174.707 174.900 -0.193 RESID 51 (D): CA 53.004 53.004 53.712 -0.709 RESID 51 (D): CB 44.273 44.273 42.791 1.482 RESID 51 (D): H 8.411 8.411 8.561 -0.150 RESID 52 (F): N 120.670 120.670 120.737 -0.067 RESID 52 (F): HA 5.179 5.179 4.981 0.198 RESID 52 (F): C 174.633 174.633 174.134 0.499 RESID 52 (F): CA 56.712 56.712 55.622 1.090 RESID 52 (F): CB 41.874 41.874 38.928 2.946 RESID 52 (F): H 8.943 8.943 7.391 1.552 RESID 53 (Y): N 120.949 120.949 123.146 -2.197 RESID 53 (Y): HA 5.477 5.477 5.497 -0.020 RESID 53 (Y): C 174.507 174.507 174.257 0.250 RESID 53 (Y): CA 55.713 55.713 56.669 -0.956 RESID 53 (Y): CB 45.842 45.842 42.815 3.027 RESID 53 (Y): H 9.336 9.336 9.078 0.258 RESID 54 (K): N 115.771 115.771 119.480 -3.709 RESID 54 (K): HA 5.499 5.499 5.330 0.169 RESID 54 (K): C 173.200 173.200 173.567 -0.367 RESID 54 (K): CA 53.495 53.495 54.969 -1.474 RESID 54 (K): CB 35.956 35.956 37.553 -1.597 RESID 54 (K): H 8.451 8.451 9.141 -0.690 RESID 55 (L): N 123.037 123.037 120.292 2.745 RESID 55 (L): HA 4.471 4.471 4.964 -0.493 RESID 55 (L): C 172.053 172.053 173.230 -1.177 RESID 55 (L): CA 55.386 55.386 53.879 1.507 RESID 55 (L): CB 45.813 45.813 46.371 -0.558 RESID 55 (L): H 8.783 8.783 8.457 0.326 RESID 56 (D): N 126.250 126.250 122.422 3.828 RESID 56 (D): HA 4.157 4.157 5.083 -0.926 RESID 56 (D): C 178.219 178.219 177.580 0.639 RESID 56 (D): CA 52.242 52.242 51.477 0.765 RESID 56 (D): CB 40.748 40.748 41.668 -0.920 RESID 56 (D): H 8.580 8.580 8.329 0.251 RESID 57 (V): N 123.015 123.015 122.504 0.511 RESID 57 (V): HA 3.416 3.416 4.113 -0.697 RESID 57 (V): C 175.672 175.672 176.390 -0.718 RESID 57 (V): CA 64.696 64.696 64.576 0.120 RESID 57 (V): CB 31.003 31.003 31.982 -0.979 RESID 57 (V): H 8.767 8.767 8.500 0.267 RESID 58 (D): N 118.536 118.536 118.762 -0.226 RESID 58 (D): HA 4.695 4.695 4.597 0.098 RESID 58 (D): C 177.541 177.541 177.745 -0.204 RESID 58 (D): CA 56.159 56.159 56.893 -0.734 RESID 58 (D): CB 40.470 40.470 41.288 -0.818 RESID 58 (D): H 8.653 8.653 8.132 0.521 RESID 59 (E): N 119.610 119.610 118.771 0.839 RESID 59 (E): HA 4.353 4.353 4.289 0.064 RESID 59 (E): C 177.106 177.106 177.339 -0.233 RESID 59 (E): CA 57.369 57.369 57.725 -0.356 RESID 59 (E): CB 31.700 31.700 30.818 0.882 RESID 59 (E): H 7.596 7.596 7.861 -0.265 RESID 60 (L): N 121.513 121.513 121.257 0.256 RESID 60 (L): HA 4.912 4.912 4.780 0.132 RESID 60 (L): C 177.050 177.050 176.828 0.222 RESID 60 (L): CA 52.364 52.364 53.633 -1.269 RESID 60 (L): CB 41.622 41.622 41.482 0.140 RESID 60 (L): H 7.689 7.689 8.041 -0.352 RESID 61 (G): N 111.170 111.170 109.944 1.226 RESID 61 (G): C 176.313 176.313 175.467 0.846 RESID 61 (G): CA 48.223 48.223 47.040 1.183 RESID 61 (G): H 8.218 8.218 8.742 -0.524 RESID 62 (D): N 119.711 119.711 120.181 -0.470 RESID 62 (D): HA 4.318 4.318 4.399 -0.081 RESID 62 (D): C 178.935 178.935 177.989 0.946 RESID 62 (D): CA 56.679 56.679 56.541 0.138 RESID 62 (D): CB 39.263 39.263 39.926 -0.663 RESID 62 (D): H 9.141 9.141 8.499 0.642 RESID 63 (V): N 120.511 120.511 121.591 -1.080 RESID 63 (V): HA 3.323 3.323 3.639 -0.316 RESID 63 (V): C 179.266 179.266 177.604 1.662 RESID 63 (V): CA 65.394 65.394 65.966 -0.572 RESID 63 (V): CB 31.292 31.292 31.525 -0.233 RESID 63 (V): H 7.275 7.275 7.177 0.098 RESID 64 (A): N 122.711 122.711 120.380 2.331 RESID 64 (A): HA 3.790 3.790 4.252 -0.462 RESID 64 (A): C 178.540 178.540 179.402 -0.862 RESID 64 (A): CA 55.885 55.885 54.696 1.189 RESID 64 (A): CB 17.817 17.817 18.512 -0.695 RESID 64 (A): H 7.264 7.264 7.774 -0.510 RESID 65 (Q): N 117.988 117.988 114.963 3.025 RESID 65 (Q): HA 4.057 4.057 4.205 -0.148 RESID 65 (Q): C 180.544 180.544 177.973 2.571 RESID 65 (Q): CA 59.009 59.009 56.953 2.057 RESID 65 (Q): CB 28.301 28.301 28.753 -0.452 RESID 65 (Q): H 8.344 8.344 7.830 0.514 RESID 66 (K): N 120.050 120.050 120.905 -0.855 RESID 66 (K): HA 4.054 4.054 4.040 0.014 RESID 66 (K): C 176.954 176.954 177.611 -0.657 RESID 66 (K): CA 58.817 58.817 58.362 0.455 RESID 66 (K): CB 32.179 32.179 32.254 -0.075 RESID 66 (K): H 7.971 7.971 7.693 0.278 RESID 67 (N): N 114.553 114.553 114.277 0.276 RESID 67 (N): HA 4.776 4.776 4.480 0.296 RESID 67 (N): C 171.614 171.614 174.696 -3.082 RESID 67 (N): CA 54.080 54.080 52.662 1.418 RESID 67 (N): CB 40.109 40.109 37.650 2.459 RESID 67 (N): H 7.064 7.064 7.638 -0.574 RESID 68 (E): N 114.491 114.491 113.655 0.836 RESID 68 (E): HA 3.741 3.741 3.901 -0.160 RESID 68 (E): C 175.660 175.660 174.774 0.886 RESID 68 (E): CA 57.006 57.006 57.025 -0.019 RESID 68 (E): CB 26.972 26.972 28.055 -1.083 RESID 68 (E): H 7.755 7.755 7.543 0.212 RESID 69 (V): N 120.375 120.375 119.151 1.224 RESID 69 (V): HA 3.904 3.904 4.083 -0.179 RESID 69 (V): C 175.415 175.415 174.862 0.553 RESID 69 (V): CA 62.870 62.870 63.078 -0.208 RESID 69 (V): CB 30.914 30.914 31.824 -0.910 RESID 69 (V): H 7.787 7.787 7.745 0.042 RESID 70 (S): N 121.558 121.558 123.555 -1.997 RESID 70 (S): HA 4.488 4.488 4.641 -0.153 RESID 70 (S): C 172.616 172.616 174.236 -1.620 RESID 70 (S): CA 57.728 57.728 58.756 -1.028 RESID 70 (S): CB 64.713 64.713 64.320 0.393 RESID 70 (S): H 8.565 8.565 8.497 0.068 RESID 71 (A): N 125.848 125.848 124.793 1.055 RESID 71 (A): HA 4.579 4.579 4.668 -0.089 RESID 71 (A): C 175.531 175.531 175.866 -0.335 RESID 71 (A): CA 51.492 51.492 51.636 -0.144 RESID 71 (A): CB 21.362 21.362 20.621 0.741 RESID 71 (A): H 7.861 7.861 7.919 -0.058 RESID 72 (M): N 118.991 118.991 120.906 -1.915 RESID 72 (M): HA 4.879 4.879 5.038 -0.159 RESID 72 (M): CA 51.907 51.907 52.170 -0.263 RESID 72 (M): CB 35.595 35.595 35.554 0.041 RESID 72 (M): H 8.553 8.553 8.520 0.033 RESID 73 (P): HA 5.006 5.006 4.939 0.067 RESID 73 (P): C 176.015 176.015 176.254 -0.239 RESID 73 (P): CA 63.029 63.029 62.175 0.854 RESID 73 (P): CB 34.365 34.365 33.246 1.119 RESID 74 (T): N 114.577 114.577 116.643 -2.066 RESID 74 (T): HA 5.013 5.013 5.037 -0.024 RESID 74 (T): C 171.538 171.538 173.100 -1.562 RESID 74 (T): CA 63.556 63.556 62.068 1.488 RESID 74 (T): CB 73.238 73.238 72.445 0.793 RESID 74 (T): H 7.772 7.772 9.153 -1.381 RESID 75 (L): N 131.086 131.086 125.838 5.248 RESID 75 (L): HA 5.486 5.486 5.379 0.107 RESID 75 (L): C 174.827 174.827 175.316 -0.489 RESID 75 (L): CA 53.322 53.322 54.196 -0.874 RESID 75 (L): CB 44.149 44.149 43.872 0.277 RESID 75 (L): H 9.517 9.517 9.398 0.119 RESID 76 (L): N 123.573 123.573 125.345 -1.772 RESID 76 (L): HA 4.903 4.903 4.960 -0.057 RESID 76 (L): C 174.229 174.229 175.150 -0.921 RESID 76 (L): CA 53.487 53.487 53.863 -0.376 RESID 76 (L): CB 46.070 46.070 44.951 1.119 RESID 76 (L): H 9.214 9.214 9.270 -0.056 RESID 77 (L): N 123.032 123.032 125.707 -2.675 RESID 77 (L): HA 5.248 5.248 5.610 -0.362 RESID 77 (L): C 174.961 174.961 175.929 -0.968 RESID 77 (L): CA 54.729 54.729 53.534 1.195 RESID 77 (L): CB 42.691 42.691 43.214 -0.523 RESID 77 (L): H 8.189 8.189 9.039 -0.850 RESID 78 (F): N 121.929 121.929 122.523 -0.594 RESID 78 (F): HA 5.397 5.397 4.891 0.506 RESID 78 (F): C 174.427 174.427 174.610 -0.183 RESID 78 (F): CA 56.381 56.381 57.041 -0.660 RESID 78 (F): CB 44.318 44.318 44.130 0.188 RESID 78 (F): H 9.748 9.748 8.862 0.886 RESID 79 (K): N 117.221 117.221 121.340 -4.119 RESID 79 (K): HA 4.813 4.813 5.159 -0.346 RESID 79 (K): C 177.709 177.709 176.512 1.197 RESID 79 (K): CA 57.422 57.422 55.418 2.004 RESID 79 (K): CB 36.270 36.270 34.649 1.621 RESID 79 (K): H 8.741 8.741 9.104 -0.363 RESID 80 (N): N 125.563 125.563 125.651 -0.088 RESID 80 (N): HA 4.305 4.305 4.482 -0.177 RESID 80 (N): C 175.395 175.395 175.409 -0.014 RESID 80 (N): CA 54.469 54.469 53.902 0.567 RESID 80 (N): CB 37.671 37.671 36.914 0.757 RESID 80 (N): H 8.890 8.890 9.003 -0.113 RESID 81 (G): N 102.976 102.976 103.719 -0.743 RESID 81 (G): C 173.223 173.223 173.689 -0.466 RESID 81 (G): CA 45.645 45.645 45.322 0.323 RESID 81 (G): H 8.640 8.640 8.589 0.051 RESID 82 (K): N 119.280 119.280 119.670 -0.390 RESID 82 (K): HA 4.723 4.723 4.805 -0.082 RESID 82 (K): C 174.897 174.897 174.764 0.133 RESID 82 (K): CA 54.355 54.355 54.270 0.085 RESID 82 (K): CB 35.327 35.327 35.431 -0.103 RESID 82 (K): H 7.583 7.583 7.667 -0.084 RESID 83 (E): N 125.460 125.460 119.859 5.601 RESID 83 (E): HA 3.859 3.859 3.482 0.377 RESID 83 (E): C 177.249 177.249 177.041 0.208 RESID 83 (E): CA 56.959 56.959 57.333 -0.374 RESID 83 (E): CB 30.512 30.512 30.292 0.220 RESID 83 (E): H 8.818 8.818 8.663 0.155 RESID 84 (V): N 121.989 121.989 113.764 8.225 RESID 84 (V): HA 4.422 4.422 4.378 0.044 RESID 84 (V): C 175.625 175.625 175.037 0.588 RESID 84 (V): CA 61.083 61.083 61.965 -0.882 RESID 84 (V): CB 33.091 33.091 34.355 -1.264 RESID 84 (V): H 9.281 9.281 8.247 1.034 RESID 85 (A): N 121.284 121.284 122.838 -1.554 RESID 85 (A): HA 4.399 4.399 4.573 -0.174 RESID 85 (A): C 173.805 173.805 174.619 -0.814 RESID 85 (A): CA 52.656 52.656 52.057 0.599 RESID 85 (A): CB 21.987 21.987 21.686 0.301 RESID 85 (A): H 7.564 7.564 7.451 0.113 RESID 86 (K): N 119.558 119.558 122.354 -2.796 RESID 86 (K): HA 4.946 4.946 5.339 -0.393 RESID 86 (K): C 174.999 174.999 174.682 0.317 RESID 86 (K): CA 55.339 55.339 56.044 -0.705 RESID 86 (K): CB 35.605 35.605 35.157 0.448 RESID 86 (K): H 8.000 8.000 8.286 -0.286 RESID 87 (V): N 126.118 126.118 126.784 -0.666 RESID 87 (V): HA 4.703 4.703 4.454 0.249 RESID 87 (V): C 174.516 174.516 175.289 -0.773 RESID 87 (V): CA 61.379 61.379 60.957 0.422 RESID 87 (V): CB 34.187 34.187 35.502 -1.315 RESID 87 (V): H 9.198 9.198 9.192 0.006 RESID 88 (V): N 128.549 128.549 121.673 6.876 RESID 88 (V): HA 4.454 4.454 4.636 -0.182 RESID 88 (V): C 176.142 176.142 175.419 0.723 RESID 88 (V): CA 61.982 61.982 59.976 2.006 RESID 88 (V): CB 32.641 32.641 30.251 2.390 RESID 88 (V): H 9.031 9.031 8.617 0.414 RESID 89 (G): N 114.516 114.516 108.402 6.114 RESID 89 (G): C 173.063 173.063 173.084 -0.021 RESID 89 (G): CA 43.506 43.506 45.378 -1.872 RESID 89 (G): H 8.379 8.379 7.261 1.118 RESID 90 (A): N 122.292 122.292 124.735 -2.443 RESID 90 (A): HA 4.195 4.195 4.199 -0.004 RESID 90 (A): C 174.897 174.897 176.921 -2.024 RESID 90 (A): CA 50.439 50.439 52.899 -2.460 RESID 90 (A): CB 17.881 17.881 18.390 -0.509 RESID 90 (A): H 8.592 8.592 8.525 0.067 RESID 91 (N): N 120.220 120.220 125.146 -4.926 RESID 91 (N): HA 5.111 5.111 5.132 -0.021 RESID 91 (N): CA 50.012 50.012 49.789 0.223 RESID 91 (N): CB 38.978 38.978 40.239 -1.261 RESID 91 (N): H 7.386 7.386 8.413 -1.027 RESID 92 (P): HA 4.028 4.028 4.194 -0.166 RESID 92 (P): CA 62.097 62.097 66.675 -4.578 RESID 93 (A): HA 4.095 4.095 4.135 -0.040 RESID 93 (A): C 180.205 180.205 179.556 0.649 RESID 93 (A): CA 55.166 55.166 55.085 0.081 RESID 93 (A): CB 17.981 17.981 17.760 0.221 RESID 94 (A): N 120.499 120.499 121.486 -0.987 RESID 94 (A): HA 4.061 4.061 4.211 -0.150 RESID 94 (A): C 180.917 180.917 180.014 0.903 RESID 94 (A): CA 54.260 54.260 54.846 -0.586 RESID 94 (A): CB 18.798 18.798 18.373 0.425 RESID 94 (A): H 7.223 7.223 8.421 -1.198 RESID 95 (I): N 119.397 119.397 117.699 1.698 RESID 95 (I): HA 3.352 3.352 3.772 -0.420 RESID 95 (I): C 176.217 176.217 177.481 -1.264 RESID 95 (I): CA 65.953 65.953 61.903 4.050 RESID 95 (I): CB 38.380 38.380 36.716 1.664 RESID 95 (I): H 7.772 7.772 8.655 -0.883 RESID 96 (K): N 118.919 118.919 121.902 -2.983 RESID 96 (K): HA 3.017 3.017 4.023 -1.006 RESID 96 (K): C 177.824 177.824 179.476 -1.652 RESID 96 (K): CA 60.626 60.626 59.686 0.940 RESID 96 (K): CB 32.165 32.165 32.219 -0.054 RESID 96 (K): H 8.112 8.112 8.135 -0.023 RESID 97 (Q): N 115.480 115.480 118.258 -2.778 RESID 97 (Q): HA 3.852 3.852 4.024 -0.172 RESID 97 (Q): C 178.014 178.014 177.774 0.240 RESID 97 (Q): CA 58.583 58.583 58.323 0.260 RESID 97 (Q): CB 28.344 28.344 28.139 0.205 RESID 97 (Q): H 7.686 7.686 8.244 -0.558 RESID 98 (A): N 120.911 120.911 123.294 -2.383 RESID 98 (A): HA 3.930 3.930 3.992 -0.062 RESID 98 (A): C 179.544 179.544 179.515 0.029 RESID 98 (A): CA 54.749 54.749 55.082 -0.333 RESID 98 (A): CB 17.915 17.915 17.942 -0.026 RESID 98 (A): H 7.446 7.446 7.385 0.061 RESID 99 (I): N 117.780 117.780 117.972 -0.192 RESID 99 (I): HA 3.047 3.047 3.621 -0.574 RESID 99 (I): C 177.087 177.087 178.344 -1.257 RESID 99 (I): CA 65.459 65.459 62.756 2.703 RESID 99 (I): CB 38.132 38.132 35.989 2.143 RESID 99 (I): H 7.735 7.735 8.302 -0.567 RESID 100 (A): N 119.516 119.516 121.343 -1.827 RESID 100 (A): C 180.431 180.431 178.802 1.629 RESID 100 (A): CA 55.245 55.245 54.065 1.180 RESID 100 (A): CB 18.293 18.293 18.236 0.056 RESID 100 (A): H 8.214 8.214 7.458 0.756 RESID 101 (A): N 115.674 115.674 121.590 -5.916 RESID 101 (A): HA 4.070 4.070 4.062 0.008 RESID 101 (A): C 178.213 178.213 179.282 -1.069 RESID 101 (A): CA 53.884 53.884 54.076 -0.192 RESID 101 (A): CB 19.043 19.043 19.325 -0.282 RESID 101 (A): H 7.619 7.619 7.820 -0.201 RESID 102 (N): N 115.986 115.986 114.366 1.620 RESID 102 (N): HA 4.784 4.784 4.583 0.201 RESID 102 (N): C 172.740 172.740 175.639 -2.899 RESID 102 (N): CA 54.300 54.300 54.135 0.166 RESID 102 (N): CB 42.889 42.889 39.322 3.567 RESID 102 (N): H 7.116 7.116 8.465 -1.349 N HA C CA CB H RESID 3 (T): 2.119 -0.260 0.195 0.529 -0.159 -0.827 RESID 4 (Q): 4.001 -0.268 1.160 -0.286 -0.726 0.477 RESID 5 (F): 0.133 0.152 0.539 1.638 -0.957 0.207 RESID 6 (K): 2.525 0.082 1.404 -0.320 -0.023 1.252 RESID 7 (T): 0.142 -0.089 -0.119 -0.425 0.826 0.077 RESID 8 (A): 1.724 -0.361 0.719 0.390 -0.137 0.096 RESID 9 (S): -1.884 0.115 0.481 0.061 -0.407 0.021 RESID 10 (E): 0.334 -0.005 0.548 -0.638 1.994 -0.108 RESID 11 (F): 0.803 -0.059 -1.922 -0.176 -1.001 -0.529 RESID 12 (D): -1.151 -0.285 -0.148 -0.620 0.065 -0.778 RESID 13 (S): -4.059 -0.057 0.486 -0.259 -0.024 -0.767 RESID 14 (A): 1.836 -0.003 0.367 0.644 -0.044 -0.008 RESID 15 (I): -12.426 0.079 -1.812 1.819 1.553 -0.616 RESID 16 (A): 3.397 -0.218 0.155 0.022 -0.146 -1.074 RESID 17 (Q): -3.156 -0.036 ----- 0.614 4.443 -0.209 RESID 18 (D): 0.997 -0.034 -0.039 -0.942 -0.143 0.070 RESID 19 (K): 4.070 -0.162 -1.469 0.841 -0.849 0.276 RESID 20 (L): -3.012 -0.182 -1.340 1.286 -0.362 -0.123 RESID 21 (V): 1.293 -0.012 -0.162 -0.042 1.892 0.120 RESID 22 (V): 1.757 -0.118 0.233 0.606 1.593 -0.215 RESID 23 (V): -3.043 -0.222 -0.652 0.922 0.899 0.665 RESID 24 (A): -0.745 0.041 -0.906 0.429 -0.213 -0.461 RESID 25 (F): -2.181 -0.476 0.034 1.342 -1.361 0.391 RESID 26 (Y): 0.017 0.475 -1.191 -1.157 2.523 0.482 RESID 27 (A): -1.549 -0.820 1.079 0.967 1.143 -1.488 RESID 28 (T): 0.664 -0.370 -0.424 0.361 0.018 0.879 RESID 29 (W): -3.521 -0.242 -0.463 -1.688 0.567 -0.913 RESID 30 (C): 2.348 0.010 ----- -0.297 -2.240 -0.703 RESID 33 (C): ----- -0.093 0.928 2.929 0.799 ----- RESID 34 (K): 0.619 0.053 1.309 1.256 1.216 0.372 RESID 35 (M): -2.378 -0.082 0.907 -0.591 -1.528 -0.020 RESID 36 (I): -4.950 0.421 -0.573 -2.175 1.666 -0.150 RESID 37 (A): 1.658 0.118 ----- 0.375 -0.526 0.195 RESID 38 (P): ----- -0.041 1.271 0.369 -0.804 ----- RESID 39 (M): -1.110 0.019 0.403 -0.841 -0.046 -0.726 RESID 40 (I): -1.783 0.411 0.587 -1.050 -2.346 0.472 RESID 41 (E): -0.917 -0.183 1.828 0.043 -0.807 -0.109 RESID 42 (K): 1.837 0.016 1.032 0.156 -1.054 -0.166 RESID 43 (F): 0.241 -0.716 0.397 0.432 -0.745 1.063 RESID 44 (S): 2.563 -1.530 -0.570 -0.152 -1.161 0.064 RESID 45 (E): -1.138 0.119 0.191 -1.325 0.230 -1.090 RESID 46 (Q): 1.338 -0.238 -1.250 -0.353 -1.079 0.118 RESID 47 (Y): 0.822 -0.124 ----- 2.331 0.149 -0.146 RESID 48 (P): ----- 0.120 -0.007 0.474 -0.106 ----- RESID 49 (Q): 0.318 0.157 -0.230 -0.733 -1.020 1.217 RESID 50 (A): 6.809 0.342 -1.398 -0.536 1.126 0.767 RESID 51 (D): -1.378 0.527 -0.193 -0.709 1.482 -0.150 RESID 52 (F): -0.067 0.198 0.499 1.090 2.946 1.552 RESID 53 (Y): -2.197 -0.020 0.250 -0.956 3.027 0.258 RESID 54 (K): -3.709 0.169 -0.367 -1.474 -1.597 -0.690 RESID 55 (L): 2.745 -0.493 -1.177 1.507 -0.558 0.326 RESID 56 (D): 3.828 -0.926 0.639 0.765 -0.920 0.251 RESID 57 (V): 0.511 -0.697 -0.718 0.120 -0.979 0.267 RESID 58 (D): -0.226 0.098 -0.204 -0.734 -0.818 0.521 RESID 59 (E): 0.839 0.064 -0.233 -0.356 0.882 -0.265 RESID 60 (L): 0.256 0.132 0.222 -1.269 0.140 -0.352 RESID 61 (G): 1.226 ----- 0.846 1.183 ----- -0.524 RESID 62 (D): -0.470 -0.081 0.946 0.138 -0.663 0.642 RESID 63 (V): -1.080 -0.316 1.662 -0.572 -0.233 0.098 RESID 64 (A): 2.331 -0.462 -0.862 1.189 -0.695 -0.510 RESID 65 (Q): 3.025 -0.148 2.571 2.057 -0.452 0.514 RESID 66 (K): -0.855 0.014 -0.657 0.455 -0.075 0.278 RESID 67 (N): 0.276 0.296 -3.082 1.418 2.459 -0.574 RESID 68 (E): 0.836 -0.160 0.886 -0.019 -1.083 0.212 RESID 69 (V): 1.224 -0.179 0.553 -0.208 -0.910 0.042 RESID 70 (S): -1.997 -0.153 -1.620 -1.028 0.393 0.068 RESID 71 (A): 1.055 -0.089 -0.335 -0.144 0.741 -0.058 RESID 72 (M): -1.915 -0.159 ----- -0.263 0.041 0.033 RESID 73 (P): ----- 0.067 -0.239 0.854 1.119 ----- RESID 74 (T): -2.066 -0.024 -1.562 1.488 0.793 -1.381 RESID 75 (L): 5.248 0.107 -0.489 -0.874 0.277 0.119 RESID 76 (L): -1.772 -0.057 -0.921 -0.376 1.119 -0.056 RESID 77 (L): -2.675 -0.362 -0.968 1.195 -0.523 -0.850 RESID 78 (F): -0.594 0.506 -0.183 -0.660 0.188 0.886 RESID 79 (K): -4.119 -0.346 1.197 2.004 1.621 -0.363 RESID 80 (N): -0.088 -0.177 -0.014 0.567 0.757 -0.113 RESID 81 (G): -0.743 ----- -0.466 0.323 ----- 0.051 RESID 82 (K): -0.390 -0.082 0.133 0.085 -0.103 -0.084 RESID 83 (E): 5.601 0.377 0.208 -0.374 0.220 0.155 RESID 84 (V): 8.225 0.044 0.588 -0.882 -1.264 1.034 RESID 85 (A): -1.554 -0.174 -0.814 0.599 0.301 0.113 RESID 86 (K): -2.796 -0.393 0.317 -0.705 0.448 -0.286 RESID 87 (V): -0.666 0.249 -0.773 0.422 -1.315 0.006 RESID 88 (V): 6.876 -0.182 0.723 2.006 2.390 0.414 RESID 89 (G): 6.114 ----- -0.021 -1.872 ----- 1.118 RESID 90 (A): -2.443 -0.004 -2.024 -2.460 -0.509 0.067 RESID 91 (N): -4.926 -0.021 ----- 0.223 -1.261 -1.027 RESID 92 (P): ----- -0.166 ----- -4.578 ----- ----- RESID 93 (A): ----- -0.040 0.649 0.081 0.221 ----- RESID 94 (A): -0.987 -0.150 0.903 -0.586 0.425 -1.198 RESID 95 (I): 1.698 -0.420 -1.264 4.050 1.664 -0.883 RESID 96 (K): -2.983 -1.006 -1.652 0.940 -0.054 -0.023 RESID 97 (Q): -2.778 -0.172 0.240 0.260 0.205 -0.558 RESID 98 (A): -2.383 -0.062 0.029 -0.333 -0.026 0.061 RESID 99 (I): -0.192 -0.574 -1.257 2.703 2.143 -0.567 RESID 100 (A): -1.827 ----- 1.629 1.180 0.056 0.756 RESID 101 (A): -5.916 0.008 -1.069 -0.192 -0.282 -0.201 RESID 102 (N): 1.620 0.201 -2.899 0.166 3.567 -1.349 DATA CS_STAT_INFO N RMS: 3.019 ppm Count: 93 Average Difference: 0.019 +/- 3.035 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 101 Average Difference: 0.093 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.018 ppm Count: 92 Average Difference: 0.101 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 99 Average Difference: -0.138 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 95 Average Difference: -0.172 +/- 1.252 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 93 Average Difference: 0.042 +/- 0.611 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.020 125.020 125.474 -0.454 RESID 2 (V): HA 4.078 4.078 4.079 -0.001 RESID 2 (V): C 175.261 175.261 175.952 -0.691 RESID 2 (V): CA 61.049 61.049 62.134 -1.085 RESID 2 (V): CB 32.667 32.667 32.312 0.355 RESID 2 (V): H 8.590 8.590 8.344 0.246 RESID 3 (T): N 125.759 125.759 124.696 1.063 RESID 3 (T): HA 4.138 4.138 4.290 -0.152 RESID 3 (T): C 173.129 173.129 173.252 -0.123 RESID 3 (T): CA 62.804 62.804 63.018 -0.214 RESID 3 (T): CB 69.547 69.547 69.797 -0.250 RESID 3 (T): H 7.778 7.778 8.349 -0.571 RESID 4 (Q): N 127.746 127.746 124.960 2.786 RESID 4 (Q): HA 4.739 4.739 4.762 -0.023 RESID 4 (Q): C 176.754 176.754 175.580 1.174 RESID 4 (Q): CA 54.435 54.435 55.100 -0.665 RESID 4 (Q): CB 29.530 29.530 29.685 -0.155 RESID 4 (Q): H 8.975 8.975 8.580 0.395 RESID 5 (F): N 126.242 126.242 127.202 -0.960 RESID 5 (F): HA 4.817 4.817 4.614 0.203 RESID 5 (F): C 176.102 176.102 175.864 0.238 RESID 5 (F): CA 58.528 58.528 57.304 1.224 RESID 5 (F): CB 40.520 40.520 40.102 0.418 RESID 5 (F): H 8.422 8.422 8.809 -0.387 RESID 6 (K): N 119.482 119.482 115.663 3.819 RESID 6 (K): HA 4.621 4.621 4.521 0.100 RESID 6 (K): C 176.994 176.994 175.401 1.593 RESID 6 (K): CA 56.015 56.015 56.201 -0.186 RESID 6 (K): CB 34.132 34.132 34.617 -0.485 RESID 6 (K): H 9.822 9.822 8.615 1.207 RESID 7 (T): N 107.464 107.464 109.169 -1.705 RESID 7 (T): HA 4.597 4.597 4.564 0.033 RESID 7 (T): C 173.921 173.921 174.118 -0.197 RESID 7 (T): CA 59.155 59.155 60.609 -1.454 RESID 7 (T): CB 72.660 72.660 71.330 1.330 RESID 7 (T): H 7.484 7.484 7.391 0.094 RESID 8 (A): N 123.987 123.987 122.765 1.222 RESID 8 (A): HA 3.709 3.709 3.977 -0.268 RESID 8 (A): C 179.409 179.409 179.127 0.282 RESID 8 (A): CA 55.002 55.002 54.994 0.008 RESID 8 (A): CB 18.090 18.090 18.019 0.071 RESID 8 (A): H 9.031 9.031 8.836 0.195 RESID 9 (S): N 112.387 112.387 115.186 -2.799 RESID 9 (S): HA 4.127 4.127 4.112 0.015 RESID 9 (S): C 177.070 177.070 176.748 0.322 RESID 9 (S): CA 61.109 61.109 61.219 -0.110 RESID 9 (S): CB 62.226 62.226 62.241 -0.015 RESID 9 (S): H 8.161 8.161 8.519 -0.358 RESID 10 (E): N 121.941 121.941 121.590 0.351 RESID 10 (E): HA 3.851 3.851 3.918 -0.067 RESID 10 (E): C 178.776 178.776 178.019 0.757 RESID 10 (E): CA 58.683 58.683 59.063 -0.380 RESID 10 (E): CB 31.004 31.004 28.755 2.249 RESID 10 (E): H 7.522 7.522 8.433 -0.911 RESID 11 (F): N 120.541 120.541 119.545 0.996 RESID 11 (F): HA 2.846 2.846 2.860 -0.014 RESID 11 (F): C 174.944 174.944 177.004 -2.060 RESID 11 (F): CA 60.707 60.707 60.766 -0.059 RESID 11 (F): CB 37.738 37.738 38.881 -1.143 RESID 11 (F): H 6.624 6.624 7.135 -0.511 RESID 12 (D): N 117.847 117.847 118.336 -0.489 RESID 12 (D): HA 3.831 3.831 4.202 -0.371 RESID 12 (D): C 178.767 178.767 178.586 0.181 RESID 12 (D): CA 57.218 57.218 57.631 -0.413 RESID 12 (D): CB 40.299 40.299 40.724 -0.425 RESID 12 (D): H 7.637 7.637 8.630 -0.993 RESID 13 (S): N 111.904 111.904 115.801 -3.897 RESID 13 (S): HA 4.034 4.034 4.048 -0.014 RESID 13 (S): C 176.341 176.341 175.728 0.613 RESID 13 (S): CA 60.857 60.857 61.749 -0.892 RESID 13 (S): CB 63.144 63.144 63.049 0.095 RESID 13 (S): H 7.539 7.539 8.035 -0.496 RESID 14 (A): N 123.793 123.793 121.912 1.881 RESID 14 (A): HA 4.027 4.027 4.009 0.018 RESID 14 (A): C 180.358 180.358 179.700 0.658 RESID 14 (A): CA 54.840 54.840 54.302 0.538 RESID 14 (A): CB 18.826 18.826 18.586 0.240 RESID 14 (A): H 7.647 7.647 7.384 0.263 RESID 15 (I): N 106.782 106.782 119.239 -12.457 RESID 15 (I): HA 3.720 3.720 3.629 0.091 RESID 15 (I): C 176.012 176.012 177.920 -1.908 RESID 15 (I): CA 63.495 63.495 61.996 1.499 RESID 15 (I): CB 37.795 37.795 36.190 1.605 RESID 15 (I): H 7.146 7.146 7.824 -0.678 RESID 16 (A): N 122.248 122.248 119.096 3.152 RESID 16 (A): HA 4.031 4.031 4.278 -0.247 RESID 16 (A): C 177.072 177.072 177.015 0.057 RESID 16 (A): CA 51.750 51.750 51.854 -0.104 RESID 16 (A): CB 18.370 18.370 18.264 0.106 RESID 16 (A): H 6.627 6.627 7.460 -0.833 RESID 17 (Q): N 115.254 115.254 119.067 -3.813 RESID 17 (Q): HA 4.219 4.219 4.253 -0.034 RESID 17 (Q): CA 55.898 55.898 55.672 0.226 RESID 17 (Q): CB 33.964 33.964 29.840 4.123 RESID 17 (Q): H 7.136 7.136 7.282 -0.146 RESID 18 (D): N 122.840 122.840 126.237 -3.397 RESID 18 (D): HA 4.532 4.532 4.626 -0.094 RESID 18 (D): C 175.348 175.348 175.389 -0.041 RESID 18 (D): CA 53.510 53.510 54.554 -1.044 RESID 18 (D): CB 39.050 39.050 39.316 -0.266 RESID 18 (D): H 8.644 8.644 8.603 0.041 RESID 19 (K): N 118.503 118.503 115.469 3.034 RESID 19 (K): HA 4.383 4.383 4.440 -0.057 RESID 19 (K): C 173.289 173.289 174.579 -1.290 RESID 19 (K): CA 54.721 54.721 54.619 0.102 RESID 19 (K): CB 34.216 34.216 34.373 -0.157 RESID 19 (K): H 7.939 7.939 7.935 0.004 RESID 20 (L): N 120.813 120.813 124.000 -3.187 RESID 20 (L): HA 4.709 4.709 4.844 -0.135 RESID 20 (L): C 174.429 174.429 175.813 -1.384 RESID 20 (L): CA 55.787 55.787 54.992 0.795 RESID 20 (L): CB 41.561 41.561 41.285 0.276 RESID 20 (L): H 8.625 8.625 8.772 -0.147 RESID 21 (V): N 128.813 128.813 127.984 0.829 RESID 21 (V): HA 4.265 4.265 4.353 -0.088 RESID 21 (V): C 174.618 174.618 174.999 -0.381 RESID 21 (V): CA 61.583 61.583 61.615 -0.032 RESID 21 (V): CB 34.577 34.577 32.830 1.747 RESID 21 (V): H 9.251 9.251 9.087 0.164 RESID 22 (V): N 130.243 130.243 127.453 2.790 RESID 22 (V): HA 4.263 4.263 4.690 -0.427 RESID 22 (V): C 174.802 174.802 174.634 0.168 RESID 22 (V): CA 61.642 61.642 61.048 0.594 RESID 22 (V): CB 32.824 32.824 33.555 -0.731 RESID 22 (V): H 8.969 8.969 9.179 -0.210 RESID 23 (V): N 125.526 125.526 127.684 -2.158 RESID 23 (V): HA 4.652 4.652 4.878 -0.226 RESID 23 (V): C 174.086 174.086 174.487 -0.401 RESID 23 (V): CA 61.783 61.783 60.275 1.508 RESID 23 (V): CB 34.424 34.424 33.749 0.675 RESID 23 (V): H 9.555 9.555 9.032 0.523 RESID 24 (A): N 130.468 130.468 129.802 0.666 RESID 24 (A): HA 5.003 5.003 4.833 0.170 RESID 24 (A): C 175.093 175.093 176.111 -1.018 RESID 24 (A): CA 51.109 51.109 50.154 0.955 RESID 24 (A): CB 19.543 19.543 19.573 -0.030 RESID 24 (A): H 9.004 9.004 9.076 -0.072 RESID 25 (F): N 124.289 124.289 124.980 -0.691 RESID 25 (F): HA 5.019 5.019 5.564 -0.545 RESID 25 (F): C 174.794 174.794 175.897 -1.103 RESID 25 (F): CA 57.620 57.620 56.639 0.981 RESID 25 (F): CB 39.765 39.765 39.872 -0.107 RESID 25 (F): H 9.455 9.455 8.653 0.802 RESID 26 (Y): N 120.967 120.967 118.067 2.900 RESID 26 (Y): HA 5.351 5.351 4.876 0.475 RESID 26 (Y): C 171.352 171.352 172.755 -1.403 RESID 26 (Y): CA 54.831 54.831 56.502 -1.671 RESID 26 (Y): CB 42.934 42.934 40.369 2.565 RESID 26 (Y): H 8.908 8.908 8.664 0.244 RESID 27 (A): N 119.133 119.133 121.165 -2.032 RESID 27 (A): HA 4.559 4.559 4.745 -0.186 RESID 27 (A): C 179.092 179.092 177.641 1.451 RESID 27 (A): CA 50.154 50.154 50.537 -0.383 RESID 27 (A): CB 21.950 21.950 20.494 1.456 RESID 27 (A): H 6.962 6.962 8.369 -1.407 RESID 28 (T): N 116.784 116.784 115.390 1.394 RESID 28 (T): HA 3.867 3.867 4.121 -0.254 RESID 28 (T): C 174.957 174.957 175.220 -0.263 RESID 28 (T): CA 64.820 64.820 64.738 0.082 RESID 28 (T): CB 69.197 69.197 69.069 0.128 RESID 28 (T): H 10.053 10.053 8.875 1.178 RESID 29 (W): N 114.763 114.763 117.814 -3.051 RESID 29 (W): HA 4.522 4.522 4.817 -0.295 RESID 29 (W): C 175.478 175.478 175.690 -0.212 RESID 29 (W): CA 53.505 53.505 54.814 -1.309 RESID 29 (W): CB 29.344 29.344 28.755 0.589 RESID 29 (W): H 6.495 6.495 7.085 -0.590 RESID 30 (C): N 122.729 122.729 121.185 1.544 RESID 30 (C): HA 4.491 4.491 4.593 -0.102 RESID 30 (C): CA 58.502 58.502 58.355 0.147 RESID 30 (C): CB 27.648 27.648 29.862 -2.214 RESID 30 (C): H 6.484 6.484 7.285 -0.801 RESID 33 (C): HA 3.960 3.960 4.032 -0.072 RESID 33 (C): C 176.605 176.605 175.904 0.701 RESID 33 (C): CA 63.563 63.563 62.289 1.274 RESID 33 (C): CB 28.227 28.227 26.994 1.233 RESID 34 (K): N 120.638 120.638 119.263 1.375 RESID 34 (K): HA 3.922 3.922 3.899 0.023 RESID 34 (K): C 178.623 178.623 177.428 1.195 RESID 34 (K): CA 59.122 59.122 58.429 0.693 RESID 34 (K): CB 32.187 32.187 31.722 0.465 RESID 34 (K): H 7.828 7.828 7.497 0.331 RESID 35 (M): N 115.754 115.754 117.847 -2.093 RESID 35 (M): HA 4.230 4.230 4.353 -0.123 RESID 35 (M): C 177.927 177.927 177.483 0.444 RESID 35 (M): CA 56.931 56.931 55.821 1.110 RESID 35 (M): CB 32.038 32.038 33.018 -0.980 RESID 35 (M): H 7.612 7.612 7.716 -0.104 RESID 36 (I): N 114.905 114.905 119.361 -4.456 RESID 36 (I): HA 4.252 4.252 3.867 0.385 RESID 36 (I): C 176.681 176.681 177.376 -0.695 RESID 36 (I): CA 60.143 60.143 61.877 -1.734 RESID 36 (I): CB 38.885 38.885 37.051 1.834 RESID 36 (I): H 7.399 7.399 7.556 -0.157 RESID 37 (A): N 125.154 125.154 123.411 1.743 RESID 37 (A): HA 4.079 4.079 3.939 0.140 RESID 37 (A): CA 57.071 57.071 56.841 0.230 RESID 37 (A): CB 15.458 15.458 16.026 -0.568 RESID 37 (A): H 7.587 7.587 7.512 0.075 RESID 38 (P): HA 4.239 4.239 4.345 -0.106 RESID 38 (P): C 179.456 179.456 177.977 1.479 RESID 38 (P): CA 65.187 65.187 64.771 0.416 RESID 38 (P): CB 30.763 30.763 31.631 -0.868 RESID 39 (M): N 117.231 117.231 118.580 -1.349 RESID 39 (M): HA 3.854 3.854 4.244 -0.390 RESID 39 (M): C 177.388 177.388 177.943 -0.555 RESID 39 (M): CA 57.916 57.916 58.134 -0.218 RESID 39 (M): CB 32.238 32.238 32.127 0.111 RESID 39 (M): H 7.051 7.051 7.711 -0.660 RESID 40 (I): N 117.419 117.419 119.001 -1.582 RESID 40 (I): HA 3.675 3.675 4.005 -0.330 RESID 40 (I): C 177.699 177.699 177.112 0.587 RESID 40 (I): CA 63.669 63.669 64.562 -0.893 RESID 40 (I): CB 35.771 35.771 38.011 -2.240 RESID 40 (I): H 7.825 7.825 7.567 0.258 RESID 41 (E): N 119.014 119.014 120.174 -1.160 RESID 41 (E): HA 3.586 3.586 3.659 -0.073 RESID 41 (E): C 180.065 180.065 178.015 2.050 RESID 41 (E): CA 59.407 59.407 58.670 0.737 RESID 41 (E): CB 28.474 28.474 29.367 -0.893 RESID 41 (E): H 7.475 7.475 7.624 -0.149 RESID 42 (K): N 120.988 120.988 119.254 1.734 RESID 42 (K): HA 3.917 3.917 3.965 -0.048 RESID 42 (K): C 179.895 179.895 179.206 0.689 RESID 42 (K): CA 59.034 59.034 58.098 0.936 RESID 42 (K): CB 30.845 30.845 31.988 -1.143 RESID 42 (K): H 7.402 7.402 7.598 -0.196 RESID 43 (F): N 118.946 118.946 119.500 -0.554 RESID 43 (F): HA 3.164 3.164 3.964 -0.800 RESID 43 (F): C 177.806 177.806 176.319 1.487 RESID 43 (F): CA 60.022 60.022 60.089 -0.067 RESID 43 (F): CB 37.420 37.420 37.986 -0.566 RESID 43 (F): H 8.270 8.270 7.708 0.562 RESID 44 (S): N 116.035 116.035 114.124 1.911 RESID 44 (S): HA 2.873 2.873 4.307 -1.434 RESID 44 (S): C 175.522 175.522 175.799 -0.277 RESID 44 (S): CA 60.173 60.173 59.634 0.539 RESID 44 (S): CB 61.911 61.911 62.819 -0.908 RESID 44 (S): H 7.763 7.763 6.796 0.967 RESID 45 (E): N 120.563 120.563 121.818 -1.255 RESID 45 (E): HA 4.059 4.059 3.942 0.117 RESID 45 (E): C 177.798 177.798 177.823 -0.025 RESID 45 (E): CA 57.303 57.303 58.685 -1.382 RESID 45 (E): CB 29.637 29.637 29.505 0.132 RESID 45 (E): H 6.888 6.888 7.415 -0.527 RESID 46 (Q): N 118.400 118.400 116.647 1.753 RESID 46 (Q): HA 3.927 3.927 4.153 -0.226 RESID 46 (Q): C 175.422 175.422 176.640 -1.218 RESID 46 (Q): CA 57.033 57.033 57.569 -0.536 RESID 46 (Q): CB 29.690 29.690 30.558 -0.869 RESID 46 (Q): H 7.451 7.451 7.360 0.091 RESID 47 (Y): N 115.979 115.979 114.883 1.096 RESID 47 (Y): HA 4.983 4.983 5.099 -0.116 RESID 47 (Y): CA 56.084 56.084 53.649 2.435 RESID 47 (Y): CB 38.074 38.074 37.993 0.081 RESID 47 (Y): H 7.433 7.433 7.443 -0.010 RESID 48 (P): HA 4.711 4.711 4.626 0.085 RESID 48 (P): C 177.453 177.453 177.102 0.351 RESID 48 (P): CA 64.294 64.294 64.028 0.266 RESID 48 (P): CB 31.870 31.870 32.135 -0.265 RESID 49 (Q): N 119.035 119.035 116.442 2.593 RESID 49 (Q): HA 4.360 4.360 4.259 0.101 RESID 49 (Q): C 174.990 174.990 175.827 -0.837 RESID 49 (Q): CA 56.460 56.460 56.744 -0.284 RESID 49 (Q): CB 27.779 27.779 27.398 0.381 RESID 49 (Q): H 9.617 9.617 8.517 1.100 RESID 50 (A): N 127.008 127.008 122.246 4.762 RESID 50 (A): HA 5.047 5.047 4.751 0.296 RESID 50 (A): C 175.173 175.173 176.292 -1.119 RESID 50 (A): CA 50.049 50.049 50.337 -0.288 RESID 50 (A): CB 22.166 22.166 21.452 0.714 RESID 50 (A): H 8.170 8.170 7.527 0.643 RESID 51 (D): N 120.039 120.039 121.728 -1.689 RESID 51 (D): HA 5.105 5.105 4.375 0.730 RESID 51 (D): C 174.707 174.707 174.850 -0.143 RESID 51 (D): CA 53.004 53.004 54.232 -1.228 RESID 51 (D): CB 44.273 44.273 42.024 2.249 RESID 51 (D): H 8.411 8.411 8.552 -0.141 RESID 52 (F): N 120.670 120.670 120.457 0.213 RESID 52 (F): HA 5.179 5.179 5.124 0.055 RESID 52 (F): C 174.633 174.633 174.049 0.584 RESID 52 (F): CA 56.712 56.712 55.615 1.097 RESID 52 (F): CB 41.874 41.874 39.067 2.807 RESID 52 (F): H 8.943 8.943 7.214 1.729 RESID 53 (Y): N 120.949 120.949 122.792 -1.843 RESID 53 (Y): HA 5.477 5.477 5.401 0.076 RESID 53 (Y): C 174.507 174.507 174.757 -0.250 RESID 53 (Y): CA 55.713 55.713 56.487 -0.774 RESID 53 (Y): CB 45.842 45.842 42.338 3.504 RESID 53 (Y): H 9.336 9.336 8.860 0.476 RESID 54 (K): N 115.771 115.771 120.841 -5.070 RESID 54 (K): HA 5.499 5.499 5.183 0.316 RESID 54 (K): C 173.200 173.200 174.147 -0.947 RESID 54 (K): CA 53.495 53.495 54.842 -1.347 RESID 54 (K): CB 35.956 35.956 37.268 -1.312 RESID 54 (K): H 8.451 8.451 9.103 -0.652 RESID 55 (L): N 123.037 123.037 121.667 1.370 RESID 55 (L): HA 4.471 4.471 5.402 -0.931 RESID 55 (L): C 172.053 172.053 173.551 -1.498 RESID 55 (L): CA 55.386 55.386 53.906 1.480 RESID 55 (L): CB 45.813 45.813 46.749 -0.936 RESID 55 (L): H 8.783 8.783 9.040 -0.257 RESID 56 (D): N 126.250 126.250 123.354 2.896 RESID 56 (D): HA 4.157 4.157 5.265 -1.108 RESID 56 (D): C 178.219 178.219 177.674 0.545 RESID 56 (D): CA 52.242 52.242 52.353 -0.111 RESID 56 (D): CB 40.748 40.748 42.651 -1.903 RESID 56 (D): H 8.580 8.580 8.288 0.292 RESID 57 (V): N 123.015 123.015 116.250 6.765 RESID 57 (V): HA 3.416 3.416 4.062 -0.646 RESID 57 (V): C 175.672 175.672 175.834 -0.162 RESID 57 (V): CA 64.696 64.696 64.454 0.242 RESID 57 (V): CB 31.003 31.003 31.855 -0.852 RESID 57 (V): H 8.767 8.767 8.584 0.183 RESID 58 (D): N 118.536 118.536 119.028 -0.492 RESID 58 (D): HA 4.695 4.695 4.561 0.134 RESID 58 (D): C 177.541 177.541 178.252 -0.711 RESID 58 (D): CA 56.159 56.159 57.107 -0.948 RESID 58 (D): CB 40.470 40.470 41.254 -0.784 RESID 58 (D): H 8.653 8.653 8.224 0.429 RESID 59 (E): N 119.610 119.610 118.626 0.984 RESID 59 (E): HA 4.353 4.353 4.399 -0.046 RESID 59 (E): C 177.106 177.106 177.416 -0.310 RESID 59 (E): CA 57.369 57.369 57.879 -0.510 RESID 59 (E): CB 31.700 31.700 30.818 0.882 RESID 59 (E): H 7.596 7.596 8.332 -0.736 RESID 60 (L): N 121.513 121.513 120.963 0.550 RESID 60 (L): HA 4.912 4.912 4.694 0.218 RESID 60 (L): C 177.050 177.050 176.618 0.432 RESID 60 (L): CA 52.364 52.364 53.093 -0.730 RESID 60 (L): CB 41.622 41.622 39.914 1.708 RESID 60 (L): H 7.689 7.689 8.506 -0.817 RESID 61 (G): N 111.170 111.170 109.975 1.195 RESID 61 (G): C 176.313 176.313 175.451 0.862 RESID 61 (G): CA 48.223 48.223 46.981 1.242 RESID 61 (G): H 8.218 8.218 8.422 -0.204 RESID 62 (D): N 119.711 119.711 120.296 -0.585 RESID 62 (D): HA 4.318 4.318 4.354 -0.036 RESID 62 (D): C 178.935 178.935 177.843 1.092 RESID 62 (D): CA 56.679 56.679 56.550 0.129 RESID 62 (D): CB 39.263 39.263 40.551 -1.288 RESID 62 (D): H 9.141 9.141 8.547 0.594 RESID 63 (V): N 120.511 120.511 119.568 0.943 RESID 63 (V): HA 3.323 3.323 3.545 -0.222 RESID 63 (V): C 179.266 179.266 177.460 1.806 RESID 63 (V): CA 65.394 65.394 66.052 -0.658 RESID 63 (V): CB 31.292 31.292 31.407 -0.115 RESID 63 (V): H 7.275 7.275 7.633 -0.358 RESID 64 (A): N 122.711 122.711 120.463 2.248 RESID 64 (A): HA 3.790 3.790 3.653 0.137 RESID 64 (A): C 178.540 178.540 179.762 -1.222 RESID 64 (A): CA 55.885 55.885 55.156 0.729 RESID 64 (A): CB 17.817 17.817 18.077 -0.260 RESID 64 (A): H 7.264 7.264 7.569 -0.305 RESID 65 (Q): N 117.988 117.988 116.384 1.604 RESID 65 (Q): HA 4.057 4.057 4.025 0.032 RESID 65 (Q): C 180.544 180.544 178.453 2.091 RESID 65 (Q): CA 59.009 59.009 57.417 1.591 RESID 65 (Q): CB 28.301 28.301 28.467 -0.166 RESID 65 (Q): H 8.344 8.344 7.817 0.527 RESID 66 (K): N 120.050 120.050 119.215 0.835 RESID 66 (K): HA 4.054 4.054 4.000 0.054 RESID 66 (K): C 176.954 176.954 177.252 -0.298 RESID 66 (K): CA 58.817 58.817 58.261 0.556 RESID 66 (K): CB 32.179 32.179 32.043 0.136 RESID 66 (K): H 7.971 7.971 7.766 0.205 RESID 67 (N): N 114.553 114.553 115.745 -1.192 RESID 67 (N): HA 4.776 4.776 4.524 0.252 RESID 67 (N): C 171.614 171.614 174.908 -3.294 RESID 67 (N): CA 54.080 54.080 52.896 1.184 RESID 67 (N): CB 40.109 40.109 38.594 1.515 RESID 67 (N): H 7.064 7.064 7.291 -0.227 RESID 68 (E): N 114.491 114.491 116.626 -2.135 RESID 68 (E): HA 3.741 3.741 3.880 -0.139 RESID 68 (E): C 175.660 175.660 174.532 1.128 RESID 68 (E): CA 57.006 57.006 57.258 -0.252 RESID 68 (E): CB 26.972 26.972 27.746 -0.774 RESID 68 (E): H 7.755 7.755 7.745 0.010 RESID 69 (V): N 120.375 120.375 118.301 2.074 RESID 69 (V): HA 3.904 3.904 4.132 -0.228 RESID 69 (V): C 175.415 175.415 174.748 0.667 RESID 69 (V): CA 62.870 62.870 61.507 1.363 RESID 69 (V): CB 30.914 30.914 32.161 -1.247 RESID 69 (V): H 7.787 7.787 7.890 -0.103 RESID 70 (S): N 121.558 121.558 123.453 -1.895 RESID 70 (S): HA 4.488 4.488 4.573 -0.085 RESID 70 (S): C 172.616 172.616 173.894 -1.278 RESID 70 (S): CA 57.728 57.728 58.213 -0.485 RESID 70 (S): CB 64.713 64.713 63.842 0.871 RESID 70 (S): H 8.565 8.565 8.615 -0.050 RESID 71 (A): N 125.848 125.848 124.286 1.562 RESID 71 (A): HA 4.579 4.579 4.630 -0.051 RESID 71 (A): C 175.531 175.531 175.860 -0.329 RESID 71 (A): CA 51.492 51.492 51.254 0.238 RESID 71 (A): CB 21.362 21.362 21.430 -0.068 RESID 71 (A): H 7.861 7.861 7.599 0.262 RESID 72 (M): N 118.991 118.991 120.624 -1.633 RESID 72 (M): HA 4.879 4.879 4.887 -0.008 RESID 72 (M): CA 51.907 51.907 51.085 0.822 RESID 72 (M): CB 35.595 35.595 33.137 2.458 RESID 72 (M): H 8.553 8.553 8.378 0.175 RESID 73 (P): HA 5.006 5.006 4.965 0.041 RESID 73 (P): C 176.015 176.015 175.575 0.440 RESID 73 (P): CA 63.029 63.029 62.179 0.850 RESID 73 (P): CB 34.365 34.365 34.016 0.350 RESID 74 (T): N 114.577 114.577 113.973 0.604 RESID 74 (T): HA 5.013 5.013 5.115 -0.102 RESID 74 (T): C 171.538 171.538 173.301 -1.763 RESID 74 (T): CA 63.556 63.556 61.852 1.704 RESID 74 (T): CB 73.238 73.238 72.829 0.409 RESID 74 (T): H 7.772 7.772 8.891 -1.119 RESID 75 (L): N 131.086 131.086 124.433 6.653 RESID 75 (L): HA 5.486 5.486 5.524 -0.038 RESID 75 (L): C 174.827 174.827 175.562 -0.735 RESID 75 (L): CA 53.322 53.322 54.049 -0.727 RESID 75 (L): CB 44.149 44.149 45.311 -1.162 RESID 75 (L): H 9.517 9.517 9.443 0.074 RESID 76 (L): N 123.573 123.573 123.397 0.176 RESID 76 (L): HA 4.903 4.903 5.017 -0.114 RESID 76 (L): C 174.229 174.229 175.043 -0.814 RESID 76 (L): CA 53.487 53.487 54.056 -0.569 RESID 76 (L): CB 46.070 46.070 46.068 0.002 RESID 76 (L): H 9.214 9.214 8.893 0.321 RESID 77 (L): N 123.032 123.032 125.258 -2.226 RESID 77 (L): HA 5.248 5.248 5.478 -0.230 RESID 77 (L): C 174.961 174.961 175.649 -0.688 RESID 77 (L): CA 54.729 54.729 53.583 1.146 RESID 77 (L): CB 42.691 42.691 42.794 -0.103 RESID 77 (L): H 8.189 8.189 9.168 -0.979 RESID 78 (F): N 121.929 121.929 123.482 -1.553 RESID 78 (F): HA 5.397 5.397 5.062 0.335 RESID 78 (F): C 174.427 174.427 174.686 -0.259 RESID 78 (F): CA 56.381 56.381 56.927 -0.546 RESID 78 (F): CB 44.318 44.318 44.019 0.299 RESID 78 (F): H 9.748 9.748 9.291 0.457 RESID 79 (K): N 117.221 117.221 122.309 -5.088 RESID 79 (K): HA 4.813 4.813 4.916 -0.103 RESID 79 (K): C 177.709 177.709 176.404 1.305 RESID 79 (K): CA 57.422 57.422 54.627 2.795 RESID 79 (K): CB 36.270 36.270 33.641 2.629 RESID 79 (K): H 8.741 8.741 9.253 -0.512 RESID 80 (N): N 125.563 125.563 121.827 3.736 RESID 80 (N): HA 4.305 4.305 4.520 -0.215 RESID 80 (N): C 175.395 175.395 175.179 0.216 RESID 80 (N): CA 54.469 54.469 53.956 0.513 RESID 80 (N): CB 37.671 37.671 35.682 1.989 RESID 80 (N): H 8.890 8.890 8.824 0.066 RESID 81 (G): N 102.976 102.976 102.003 0.973 RESID 81 (G): C 173.223 173.223 174.323 -1.100 RESID 81 (G): CA 45.645 45.645 45.434 0.211 RESID 81 (G): H 8.640 8.640 8.670 -0.030 RESID 82 (K): N 119.280 119.280 119.740 -0.460 RESID 82 (K): HA 4.723 4.723 4.808 -0.085 RESID 82 (K): C 174.897 174.897 175.312 -0.415 RESID 82 (K): CA 54.355 54.355 53.928 0.427 RESID 82 (K): CB 35.327 35.327 35.612 -0.285 RESID 82 (K): H 7.583 7.583 7.800 -0.217 RESID 83 (E): N 125.460 125.460 120.475 4.985 RESID 83 (E): HA 3.859 3.859 3.843 0.016 RESID 83 (E): C 177.249 177.249 177.399 -0.150 RESID 83 (E): CA 56.959 56.959 57.521 -0.562 RESID 83 (E): CB 30.512 30.512 30.347 0.165 RESID 83 (E): H 8.818 8.818 8.732 0.086 RESID 84 (V): N 121.989 121.989 113.449 8.540 RESID 84 (V): HA 4.422 4.422 4.399 0.023 RESID 84 (V): C 175.625 175.625 175.080 0.545 RESID 84 (V): CA 61.083 61.083 61.819 -0.736 RESID 84 (V): CB 33.091 33.091 34.260 -1.169 RESID 84 (V): H 9.281 9.281 8.172 1.109 RESID 85 (A): N 121.284 121.284 122.802 -1.518 RESID 85 (A): HA 4.399 4.399 4.600 -0.201 RESID 85 (A): C 173.805 173.805 174.341 -0.536 RESID 85 (A): CA 52.656 52.656 51.989 0.667 RESID 85 (A): CB 21.987 21.987 21.923 0.064 RESID 85 (A): H 7.564 7.564 7.524 0.040 RESID 86 (K): N 119.558 119.558 122.404 -2.846 RESID 86 (K): HA 4.946 4.946 5.225 -0.279 RESID 86 (K): C 174.999 174.999 174.718 0.281 RESID 86 (K): CA 55.339 55.339 55.515 -0.176 RESID 86 (K): CB 35.605 35.605 35.930 -0.325 RESID 86 (K): H 8.000 8.000 8.365 -0.365 RESID 87 (V): N 126.118 126.118 126.093 0.025 RESID 87 (V): HA 4.703 4.703 4.511 0.192 RESID 87 (V): C 174.516 174.516 175.174 -0.658 RESID 87 (V): CA 61.379 61.379 60.714 0.665 RESID 87 (V): CB 34.187 34.187 35.196 -1.009 RESID 87 (V): H 9.198 9.198 9.118 0.080 RESID 88 (V): N 128.549 128.549 121.553 6.996 RESID 88 (V): HA 4.454 4.454 4.527 -0.073 RESID 88 (V): C 176.142 176.142 175.339 0.803 RESID 88 (V): CA 61.982 61.982 61.106 0.875 RESID 88 (V): CB 32.641 32.641 30.447 2.194 RESID 88 (V): H 9.031 9.031 8.612 0.419 RESID 89 (G): N 114.516 114.516 108.718 5.798 RESID 89 (G): C 173.063 173.063 173.017 0.046 RESID 89 (G): CA 43.506 43.506 44.947 -1.441 RESID 89 (G): H 8.379 8.379 7.435 0.944 RESID 90 (A): N 122.292 122.292 123.432 -1.140 RESID 90 (A): HA 4.195 4.195 4.168 0.027 RESID 90 (A): C 174.897 174.897 176.442 -1.545 RESID 90 (A): CA 50.439 50.439 52.524 -2.085 RESID 90 (A): CB 17.881 17.881 18.471 -0.590 RESID 90 (A): H 8.592 8.592 8.562 0.030 RESID 91 (N): N 120.220 120.220 124.376 -4.156 RESID 91 (N): HA 5.111 5.111 5.034 0.077 RESID 91 (N): CA 50.012 50.012 49.475 0.537 RESID 91 (N): CB 38.978 38.978 39.405 -0.427 RESID 91 (N): H 7.386 7.386 8.375 -0.989 RESID 92 (P): HA 4.028 4.028 4.106 -0.078 RESID 92 (P): CA 62.097 62.097 66.589 -4.492 RESID 93 (A): HA 4.095 4.095 4.201 -0.106 RESID 93 (A): C 180.205 180.205 179.678 0.527 RESID 93 (A): CA 55.166 55.166 54.924 0.242 RESID 93 (A): CB 17.981 17.981 18.001 -0.020 RESID 94 (A): N 120.499 120.499 121.900 -1.401 RESID 94 (A): HA 4.061 4.061 4.157 -0.096 RESID 94 (A): C 180.917 180.917 180.220 0.697 RESID 94 (A): CA 54.260 54.260 54.874 -0.614 RESID 94 (A): CB 18.798 18.798 18.274 0.524 RESID 94 (A): H 7.223 7.223 8.344 -1.121 RESID 95 (I): N 119.397 119.397 118.543 0.854 RESID 95 (I): HA 3.352 3.352 3.747 -0.395 RESID 95 (I): C 176.217 176.217 178.002 -1.785 RESID 95 (I): CA 65.953 65.953 63.494 2.459 RESID 95 (I): CB 38.380 38.380 37.037 1.343 RESID 95 (I): H 7.772 7.772 8.686 -0.914 RESID 96 (K): N 118.919 118.919 120.059 -1.140 RESID 96 (K): HA 3.017 3.017 4.455 -1.438 RESID 96 (K): C 177.824 177.824 179.843 -2.019 RESID 96 (K): CA 60.626 60.626 59.251 1.375 RESID 96 (K): CB 32.165 32.165 32.366 -0.201 RESID 96 (K): H 8.112 8.112 7.867 0.245 RESID 97 (Q): N 115.480 115.480 119.098 -3.618 RESID 97 (Q): HA 3.852 3.852 4.159 -0.307 RESID 97 (Q): C 178.014 178.014 177.525 0.489 RESID 97 (Q): CA 58.583 58.583 57.944 0.639 RESID 97 (Q): CB 28.344 28.344 28.305 0.038 RESID 97 (Q): H 7.686 7.686 8.487 -0.801 RESID 98 (A): N 120.911 120.911 123.705 -2.794 RESID 98 (A): HA 3.930 3.930 4.029 -0.099 RESID 98 (A): C 179.544 179.544 179.579 -0.035 RESID 98 (A): CA 54.749 54.749 55.186 -0.437 RESID 98 (A): CB 17.915 17.915 18.042 -0.127 RESID 98 (A): H 7.446 7.446 7.556 -0.110 RESID 99 (I): N 117.780 117.780 117.172 0.608 RESID 99 (I): HA 3.047 3.047 3.552 -0.505 RESID 99 (I): C 177.087 177.087 177.878 -0.791 RESID 99 (I): CA 65.459 65.459 62.614 2.845 RESID 99 (I): CB 38.132 38.132 36.000 2.132 RESID 99 (I): H 7.735 7.735 8.330 -0.595 RESID 100 (A): N 119.516 119.516 120.467 -0.951 RESID 100 (A): C 180.431 180.431 178.515 1.916 RESID 100 (A): CA 55.245 55.245 53.932 1.313 RESID 100 (A): CB 18.293 18.293 18.155 0.138 RESID 100 (A): H 8.214 8.214 7.561 0.653 RESID 101 (A): N 115.674 115.674 120.933 -5.259 RESID 101 (A): HA 4.070 4.070 4.047 0.023 RESID 101 (A): C 178.213 178.213 179.207 -0.994 RESID 101 (A): CA 53.884 53.884 53.702 0.182 RESID 101 (A): CB 19.043 19.043 19.505 -0.462 RESID 101 (A): H 7.619 7.619 7.679 -0.060 RESID 102 (N): N 115.986 115.986 114.770 1.216 RESID 102 (N): HA 4.784 4.784 4.589 0.195 RESID 102 (N): C 172.740 172.740 175.181 -2.441 RESID 102 (N): CA 54.300 54.300 54.156 0.144 RESID 102 (N): CB 42.889 42.889 39.463 3.426 RESID 102 (N): H 7.116 7.116 8.461 -1.345 N HA C CA CB H RESID 3 (T): 1.063 -0.152 -0.123 -0.214 -0.250 -0.571 RESID 4 (Q): 2.786 -0.023 1.174 -0.665 -0.155 0.395 RESID 5 (F): -0.960 0.203 0.238 1.224 0.418 -0.387 RESID 6 (K): 3.819 0.100 1.593 -0.186 -0.485 1.207 RESID 7 (T): -1.705 0.033 -0.197 -1.454 1.330 0.094 RESID 8 (A): 1.222 -0.268 0.282 0.008 0.071 0.195 RESID 9 (S): -2.799 0.015 0.322 -0.110 -0.015 -0.358 RESID 10 (E): 0.351 -0.067 0.757 -0.380 2.249 -0.911 RESID 11 (F): 0.996 -0.014 -2.060 -0.059 -1.143 -0.511 RESID 12 (D): -0.489 -0.371 0.181 -0.413 -0.425 -0.993 RESID 13 (S): -3.897 -0.014 0.613 -0.892 0.095 -0.496 RESID 14 (A): 1.881 0.018 0.658 0.538 0.240 0.263 RESID 15 (I): -12.457 0.091 -1.908 1.499 1.605 -0.678 RESID 16 (A): 3.152 -0.247 0.057 -0.104 0.106 -0.833 RESID 17 (Q): -3.813 -0.034 ----- 0.226 4.123 -0.146 RESID 18 (D): -3.397 -0.094 -0.041 -1.044 -0.266 0.041 RESID 19 (K): 3.034 -0.057 -1.290 0.102 -0.157 0.004 RESID 20 (L): -3.187 -0.135 -1.384 0.795 0.276 -0.147 RESID 21 (V): 0.829 -0.088 -0.381 -0.032 1.747 0.164 RESID 22 (V): 2.790 -0.427 0.168 0.594 -0.731 -0.210 RESID 23 (V): -2.158 -0.226 -0.401 1.508 0.675 0.523 RESID 24 (A): 0.666 0.170 -1.018 0.955 -0.030 -0.072 RESID 25 (F): -0.691 -0.545 -1.103 0.981 -0.107 0.802 RESID 26 (Y): 2.900 0.475 -1.403 -1.671 2.565 0.244 RESID 27 (A): -2.032 -0.186 1.451 -0.383 1.456 -1.407 RESID 28 (T): 1.394 -0.254 -0.263 0.082 0.128 1.178 RESID 29 (W): -3.051 -0.295 -0.212 -1.309 0.589 -0.590 RESID 30 (C): 1.544 -0.102 ----- 0.147 -2.214 -0.801 RESID 33 (C): ----- -0.072 0.701 1.274 1.233 ----- RESID 34 (K): 1.375 0.023 1.195 0.693 0.465 0.331 RESID 35 (M): -2.093 -0.123 0.444 1.110 -0.980 -0.104 RESID 36 (I): -4.456 0.385 -0.695 -1.734 1.834 -0.157 RESID 37 (A): 1.743 0.140 ----- 0.230 -0.568 0.075 RESID 38 (P): ----- -0.106 1.479 0.416 -0.868 ----- RESID 39 (M): -1.349 -0.390 -0.555 -0.218 0.111 -0.660 RESID 40 (I): -1.582 -0.330 0.587 -0.893 -2.240 0.258 RESID 41 (E): -1.160 -0.073 2.050 0.737 -0.893 -0.149 RESID 42 (K): 1.734 -0.048 0.689 0.936 -1.143 -0.196 RESID 43 (F): -0.554 -0.800 1.487 -0.067 -0.566 0.562 RESID 44 (S): 1.911 -1.434 -0.277 0.539 -0.908 0.967 RESID 45 (E): -1.255 0.117 -0.025 -1.382 0.132 -0.527 RESID 46 (Q): 1.753 -0.226 -1.218 -0.536 -0.869 0.091 RESID 47 (Y): 1.096 -0.116 ----- 2.435 0.081 -0.010 RESID 48 (P): ----- 0.085 0.351 0.266 -0.265 ----- RESID 49 (Q): 2.593 0.101 -0.837 -0.284 0.381 1.100 RESID 50 (A): 4.762 0.296 -1.119 -0.288 0.714 0.643 RESID 51 (D): -1.689 0.730 -0.143 -1.228 2.249 -0.141 RESID 52 (F): 0.213 0.055 0.584 1.097 2.807 1.729 RESID 53 (Y): -1.843 0.076 -0.250 -0.774 3.504 0.476 RESID 54 (K): -5.070 0.316 -0.947 -1.347 -1.312 -0.652 RESID 55 (L): 1.370 -0.931 -1.498 1.480 -0.936 -0.257 RESID 56 (D): 2.896 -1.108 0.545 -0.111 -1.903 0.292 RESID 57 (V): 6.765 -0.646 -0.162 0.242 -0.852 0.183 RESID 58 (D): -0.492 0.134 -0.711 -0.948 -0.784 0.429 RESID 59 (E): 0.984 -0.046 -0.310 -0.510 0.882 -0.736 RESID 60 (L): 0.550 0.218 0.432 -0.730 1.708 -0.817 RESID 61 (G): 1.195 ----- 0.862 1.242 ----- -0.204 RESID 62 (D): -0.585 -0.036 1.092 0.129 -1.288 0.594 RESID 63 (V): 0.943 -0.222 1.806 -0.658 -0.115 -0.358 RESID 64 (A): 2.248 0.137 -1.222 0.729 -0.260 -0.305 RESID 65 (Q): 1.604 0.032 2.091 1.591 -0.166 0.527 RESID 66 (K): 0.835 0.054 -0.298 0.556 0.136 0.205 RESID 67 (N): -1.192 0.252 -3.294 1.184 1.515 -0.227 RESID 68 (E): -2.135 -0.139 1.128 -0.252 -0.774 0.010 RESID 69 (V): 2.074 -0.228 0.667 1.363 -1.247 -0.103 RESID 70 (S): -1.895 -0.085 -1.278 -0.485 0.871 -0.050 RESID 71 (A): 1.562 -0.051 -0.329 0.238 -0.068 0.262 RESID 72 (M): -1.633 -0.008 ----- 0.822 2.458 0.175 RESID 73 (P): ----- 0.041 0.440 0.850 0.350 ----- RESID 74 (T): 0.604 -0.102 -1.763 1.704 0.409 -1.119 RESID 75 (L): 6.653 -0.038 -0.735 -0.727 -1.162 0.074 RESID 76 (L): 0.176 -0.114 -0.814 -0.569 0.002 0.321 RESID 77 (L): -2.226 -0.230 -0.688 1.146 -0.103 -0.979 RESID 78 (F): -1.553 0.335 -0.259 -0.546 0.299 0.457 RESID 79 (K): -5.088 -0.103 1.305 2.795 2.629 -0.512 RESID 80 (N): 3.736 -0.215 0.216 0.513 1.989 0.066 RESID 81 (G): 0.973 ----- -1.100 0.211 ----- -0.030 RESID 82 (K): -0.460 -0.085 -0.415 0.427 -0.285 -0.217 RESID 83 (E): 4.985 0.016 -0.150 -0.562 0.165 0.086 RESID 84 (V): 8.540 0.023 0.545 -0.736 -1.169 1.109 RESID 85 (A): -1.518 -0.201 -0.536 0.667 0.064 0.040 RESID 86 (K): -2.846 -0.279 0.281 -0.176 -0.325 -0.365 RESID 87 (V): 0.025 0.192 -0.658 0.665 -1.009 0.080 RESID 88 (V): 6.996 -0.073 0.803 0.875 2.194 0.419 RESID 89 (G): 5.798 ----- 0.046 -1.441 ----- 0.944 RESID 90 (A): -1.140 0.027 -1.545 -2.085 -0.590 0.030 RESID 91 (N): -4.156 0.077 ----- 0.537 -0.427 -0.989 RESID 92 (P): ----- -0.078 ----- -4.492 ----- ----- RESID 93 (A): ----- -0.106 0.527 0.242 -0.020 ----- RESID 94 (A): -1.401 -0.096 0.697 -0.614 0.524 -1.121 RESID 95 (I): 0.854 -0.395 -1.785 2.459 1.343 -0.914 RESID 96 (K): -1.140 -1.438 -2.019 1.375 -0.201 0.245 RESID 97 (Q): -3.618 -0.307 0.489 0.639 0.038 -0.801 RESID 98 (A): -2.794 -0.099 -0.035 -0.437 -0.127 -0.110 RESID 99 (I): 0.608 -0.505 -0.791 2.845 2.132 -0.595 RESID 100 (A): -0.951 ----- 1.916 1.313 0.138 0.653 RESID 101 (A): -5.259 0.023 -0.994 0.182 -0.462 -0.060 RESID 102 (N): 1.216 0.195 -2.441 0.144 3.426 -1.345 DATA CS_STAT_INFO N RMS: 3.044 ppm Count: 93 Average Difference: -0.060 +/- 3.060 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 101 Average Difference: 0.093 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 92 Average Difference: 0.124 +/- 1.053 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 99 Average Difference: -0.129 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 95 Average Difference: -0.252 +/- 1.248 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 93 Average Difference: 0.055 +/- 0.598 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.020 125.020 125.171 -0.151 RESID 2 (V): HA 4.078 4.078 4.153 -0.075 RESID 2 (V): C 175.261 175.261 175.883 -0.622 RESID 2 (V): CA 61.049 61.049 60.923 0.126 RESID 2 (V): CB 32.667 32.667 32.532 0.135 RESID 2 (V): H 8.590 8.590 8.563 0.027 RESID 3 (T): N 125.759 125.759 123.434 2.325 RESID 3 (T): HA 4.138 4.138 4.448 -0.310 RESID 3 (T): C 173.129 173.129 173.269 -0.140 RESID 3 (T): CA 62.804 62.804 62.919 -0.115 RESID 3 (T): CB 69.547 69.547 69.981 -0.434 RESID 3 (T): H 7.778 7.778 8.347 -0.569 RESID 4 (Q): N 127.746 127.746 124.355 3.391 RESID 4 (Q): HA 4.739 4.739 4.907 -0.168 RESID 4 (Q): C 176.754 176.754 175.683 1.071 RESID 4 (Q): CA 54.435 54.435 55.437 -1.002 RESID 4 (Q): CB 29.530 29.530 29.915 -0.385 RESID 4 (Q): H 8.975 8.975 8.419 0.556 RESID 5 (F): N 126.242 126.242 127.760 -1.518 RESID 5 (F): HA 4.817 4.817 4.596 0.221 RESID 5 (F): C 176.102 176.102 175.713 0.389 RESID 5 (F): CA 58.528 58.528 56.909 1.619 RESID 5 (F): CB 40.520 40.520 40.801 -0.281 RESID 5 (F): H 8.422 8.422 8.936 -0.514 RESID 6 (K): N 119.482 119.482 118.585 0.897 RESID 6 (K): HA 4.621 4.621 4.568 0.053 RESID 6 (K): C 176.994 176.994 175.899 1.095 RESID 6 (K): CA 56.015 56.015 56.936 -0.921 RESID 6 (K): CB 34.132 34.132 33.986 0.146 RESID 6 (K): H 9.822 9.822 8.762 1.060 RESID 7 (T): N 107.464 107.464 109.733 -2.269 RESID 7 (T): HA 4.597 4.597 4.626 -0.029 RESID 7 (T): C 173.921 173.921 174.031 -0.110 RESID 7 (T): CA 59.155 59.155 59.701 -0.546 RESID 7 (T): CB 72.660 72.660 71.186 1.474 RESID 7 (T): H 7.484 7.484 7.897 -0.413 RESID 8 (A): N 123.987 123.987 121.705 2.282 RESID 8 (A): HA 3.709 3.709 3.957 -0.248 RESID 8 (A): C 179.409 179.409 178.931 0.478 RESID 8 (A): CA 55.002 55.002 55.178 -0.177 RESID 8 (A): CB 18.090 18.090 18.220 -0.130 RESID 8 (A): H 9.031 9.031 8.957 0.074 RESID 9 (S): N 112.387 112.387 113.483 -1.096 RESID 9 (S): HA 4.127 4.127 4.005 0.122 RESID 9 (S): C 177.070 177.070 176.581 0.489 RESID 9 (S): CA 61.109 61.109 62.266 -1.157 RESID 9 (S): CB 62.226 62.226 63.011 -0.784 RESID 9 (S): H 8.161 8.161 7.928 0.233 RESID 10 (E): N 121.941 121.941 121.428 0.513 RESID 10 (E): HA 3.851 3.851 3.764 0.087 RESID 10 (E): C 178.776 178.776 178.142 0.634 RESID 10 (E): CA 58.683 58.683 59.288 -0.605 RESID 10 (E): CB 31.004 31.004 29.020 1.984 RESID 10 (E): H 7.522 7.522 7.526 -0.004 RESID 11 (F): N 120.541 120.541 119.149 1.392 RESID 11 (F): HA 2.846 2.846 2.927 -0.081 RESID 11 (F): C 174.944 174.944 177.014 -2.070 RESID 11 (F): CA 60.707 60.707 60.724 -0.017 RESID 11 (F): CB 37.738 37.738 38.937 -1.199 RESID 11 (F): H 6.624 6.624 7.108 -0.484 RESID 12 (D): N 117.847 117.847 118.344 -0.497 RESID 12 (D): HA 3.831 3.831 4.209 -0.378 RESID 12 (D): C 178.767 178.767 178.590 0.177 RESID 12 (D): CA 57.218 57.218 57.388 -0.170 RESID 12 (D): CB 40.299 40.299 40.681 -0.382 RESID 12 (D): H 7.637 7.637 8.515 -0.878 RESID 13 (S): N 111.904 111.904 115.735 -3.831 RESID 13 (S): HA 4.034 4.034 4.147 -0.113 RESID 13 (S): C 176.341 176.341 176.007 0.334 RESID 13 (S): CA 60.857 60.857 61.193 -0.336 RESID 13 (S): CB 63.144 63.144 62.723 0.421 RESID 13 (S): H 7.539 7.539 8.244 -0.705 RESID 14 (A): N 123.793 123.793 122.901 0.892 RESID 14 (A): HA 4.027 4.027 4.022 0.005 RESID 14 (A): C 180.358 180.358 179.262 1.096 RESID 14 (A): CA 54.840 54.840 54.215 0.625 RESID 14 (A): CB 18.826 18.826 18.415 0.411 RESID 14 (A): H 7.647 7.647 7.401 0.246 RESID 15 (I): N 106.782 106.782 119.662 -12.880 RESID 15 (I): HA 3.720 3.720 3.630 0.090 RESID 15 (I): C 176.012 176.012 177.860 -1.848 RESID 15 (I): CA 63.495 63.495 61.946 1.549 RESID 15 (I): CB 37.795 37.795 36.122 1.673 RESID 15 (I): H 7.146 7.146 7.809 -0.663 RESID 16 (A): N 122.248 122.248 119.176 3.072 RESID 16 (A): HA 4.031 4.031 4.183 -0.152 RESID 16 (A): C 177.072 177.072 176.988 0.084 RESID 16 (A): CA 51.750 51.750 52.102 -0.352 RESID 16 (A): CB 18.370 18.370 18.347 0.023 RESID 16 (A): H 6.627 6.627 7.596 -0.969 RESID 17 (Q): N 115.254 115.254 118.489 -3.235 RESID 17 (Q): HA 4.219 4.219 4.241 -0.022 RESID 17 (Q): CA 55.898 55.898 55.603 0.295 RESID 17 (Q): CB 33.964 33.964 29.549 4.415 RESID 17 (Q): H 7.136 7.136 7.378 -0.242 RESID 18 (D): N 122.840 122.840 120.940 1.900 RESID 18 (D): HA 4.532 4.532 4.530 0.002 RESID 18 (D): C 175.348 175.348 175.107 0.241 RESID 18 (D): CA 53.510 53.510 53.939 -0.429 RESID 18 (D): CB 39.050 39.050 40.047 -0.997 RESID 18 (D): H 8.644 8.644 8.635 0.009 RESID 19 (K): N 118.503 118.503 114.464 4.039 RESID 19 (K): HA 4.383 4.383 4.477 -0.094 RESID 19 (K): C 173.289 173.289 174.863 -1.574 RESID 19 (K): CA 54.721 54.721 53.508 1.213 RESID 19 (K): CB 34.216 34.216 34.764 -0.548 RESID 19 (K): H 7.939 7.939 7.146 0.793 RESID 20 (L): N 120.813 120.813 123.654 -2.841 RESID 20 (L): HA 4.709 4.709 4.817 -0.108 RESID 20 (L): C 174.429 174.429 175.813 -1.384 RESID 20 (L): CA 55.787 55.787 54.851 0.936 RESID 20 (L): CB 41.561 41.561 41.301 0.260 RESID 20 (L): H 8.625 8.625 8.735 -0.110 RESID 21 (V): N 128.813 128.813 128.159 0.654 RESID 21 (V): HA 4.265 4.265 4.378 -0.113 RESID 21 (V): C 174.618 174.618 175.043 -0.425 RESID 21 (V): CA 61.583 61.583 61.631 -0.048 RESID 21 (V): CB 34.577 34.577 32.198 2.379 RESID 21 (V): H 9.251 9.251 9.280 -0.029 RESID 22 (V): N 130.243 130.243 128.881 1.362 RESID 22 (V): HA 4.263 4.263 4.455 -0.192 RESID 22 (V): C 174.802 174.802 174.732 0.070 RESID 22 (V): CA 61.642 61.642 61.495 0.147 RESID 22 (V): CB 32.824 32.824 32.464 0.360 RESID 22 (V): H 8.969 8.969 9.188 -0.219 RESID 23 (V): N 125.526 125.526 128.554 -3.028 RESID 23 (V): HA 4.652 4.652 5.019 -0.367 RESID 23 (V): C 174.086 174.086 175.021 -0.935 RESID 23 (V): CA 61.783 61.783 60.755 1.028 RESID 23 (V): CB 34.424 34.424 33.526 0.898 RESID 23 (V): H 9.555 9.555 9.104 0.451 RESID 24 (A): N 130.468 130.468 131.130 -0.662 RESID 24 (A): HA 5.003 5.003 4.867 0.136 RESID 24 (A): C 175.093 175.093 176.022 -0.929 RESID 24 (A): CA 51.109 51.109 51.061 0.048 RESID 24 (A): CB 19.543 19.543 19.233 0.310 RESID 24 (A): H 9.004 9.004 9.444 -0.440 RESID 25 (F): N 124.289 124.289 126.654 -2.365 RESID 25 (F): HA 5.019 5.019 5.146 -0.127 RESID 25 (F): C 174.794 174.794 174.623 0.171 RESID 25 (F): CA 57.620 57.620 56.600 1.020 RESID 25 (F): CB 39.765 39.765 40.930 -1.165 RESID 25 (F): H 9.455 9.455 9.201 0.254 RESID 26 (Y): N 120.967 120.967 121.152 -0.185 RESID 26 (Y): HA 5.351 5.351 4.854 0.497 RESID 26 (Y): C 171.352 171.352 172.346 -0.994 RESID 26 (Y): CA 54.831 54.831 56.142 -1.311 RESID 26 (Y): CB 42.934 42.934 40.461 2.473 RESID 26 (Y): H 8.908 8.908 8.185 0.723 RESID 27 (A): N 119.133 119.133 121.858 -2.725 RESID 27 (A): HA 4.559 4.559 5.523 -0.964 RESID 27 (A): C 179.092 179.092 178.455 0.637 RESID 27 (A): CA 50.154 50.154 49.265 0.889 RESID 27 (A): CB 21.950 21.950 21.283 0.667 RESID 27 (A): H 6.962 6.962 8.398 -1.436 RESID 28 (T): N 116.784 116.784 116.774 0.010 RESID 28 (T): HA 3.867 3.867 4.211 -0.344 RESID 28 (T): C 174.957 174.957 175.781 -0.824 RESID 28 (T): CA 64.820 64.820 64.567 0.254 RESID 28 (T): CB 69.197 69.197 69.107 0.090 RESID 28 (T): H 10.053 10.053 9.344 0.709 RESID 29 (W): N 114.763 114.763 118.803 -4.040 RESID 29 (W): HA 4.522 4.522 4.716 -0.194 RESID 29 (W): C 175.478 175.478 176.100 -0.622 RESID 29 (W): CA 53.505 53.505 55.628 -2.123 RESID 29 (W): CB 29.344 29.344 28.679 0.665 RESID 29 (W): H 6.495 6.495 7.619 -1.124 RESID 30 (C): N 122.729 122.729 121.386 1.343 RESID 30 (C): HA 4.491 4.491 4.288 0.203 RESID 30 (C): CA 58.502 58.502 59.009 -0.507 RESID 30 (C): CB 27.648 27.648 29.582 -1.935 RESID 30 (C): H 6.484 6.484 7.209 -0.725 RESID 33 (C): HA 3.960 3.960 4.139 -0.179 RESID 33 (C): C 176.605 176.605 175.625 0.980 RESID 33 (C): CA 63.563 63.563 60.967 2.596 RESID 33 (C): CB 28.227 28.227 27.068 1.159 RESID 34 (K): N 120.638 120.638 119.788 0.850 RESID 34 (K): HA 3.922 3.922 3.981 -0.059 RESID 34 (K): C 178.623 178.623 177.628 0.995 RESID 34 (K): CA 59.122 59.122 57.891 1.231 RESID 34 (K): CB 32.187 32.187 31.313 0.874 RESID 34 (K): H 7.828 7.828 7.383 0.445 RESID 35 (M): N 115.754 115.754 117.819 -2.065 RESID 35 (M): HA 4.230 4.230 4.368 -0.138 RESID 35 (M): C 177.927 177.927 177.620 0.307 RESID 35 (M): CA 56.931 56.931 55.835 1.096 RESID 35 (M): CB 32.038 32.038 32.949 -0.911 RESID 35 (M): H 7.612 7.612 7.594 0.018 RESID 36 (I): N 114.905 114.905 119.404 -4.499 RESID 36 (I): HA 4.252 4.252 3.870 0.382 RESID 36 (I): C 176.681 176.681 177.253 -0.572 RESID 36 (I): CA 60.143 60.143 62.109 -1.966 RESID 36 (I): CB 38.885 38.885 37.116 1.769 RESID 36 (I): H 7.399 7.399 7.471 -0.072 RESID 37 (A): N 125.154 125.154 123.080 2.074 RESID 37 (A): HA 4.079 4.079 3.997 0.082 RESID 37 (A): CA 57.071 57.071 56.816 0.255 RESID 37 (A): CB 15.458 15.458 16.256 -0.798 RESID 37 (A): H 7.587 7.587 7.503 0.084 RESID 38 (P): HA 4.239 4.239 4.334 -0.095 RESID 38 (P): C 179.456 179.456 177.993 1.463 RESID 38 (P): CA 65.187 65.187 64.725 0.462 RESID 38 (P): CB 30.763 30.763 31.714 -0.951 RESID 39 (M): N 117.231 117.231 118.649 -1.418 RESID 39 (M): HA 3.854 3.854 4.263 -0.409 RESID 39 (M): C 177.388 177.388 177.884 -0.496 RESID 39 (M): CA 57.916 57.916 57.994 -0.078 RESID 39 (M): CB 32.238 32.238 32.078 0.160 RESID 39 (M): H 7.051 7.051 7.715 -0.664 RESID 40 (I): N 117.419 117.419 119.313 -1.894 RESID 40 (I): HA 3.675 3.675 4.012 -0.337 RESID 40 (I): C 177.699 177.699 177.172 0.527 RESID 40 (I): CA 63.669 63.669 64.309 -0.640 RESID 40 (I): CB 35.771 35.771 38.223 -2.452 RESID 40 (I): H 7.825 7.825 7.639 0.186 RESID 41 (E): N 119.014 119.014 119.064 -0.050 RESID 41 (E): HA 3.586 3.586 3.686 -0.100 RESID 41 (E): C 180.065 180.065 178.270 1.795 RESID 41 (E): CA 59.407 59.407 58.487 0.920 RESID 41 (E): CB 28.474 28.474 29.188 -0.714 RESID 41 (E): H 7.475 7.475 7.636 -0.161 RESID 42 (K): N 120.988 120.988 120.325 0.663 RESID 42 (K): HA 3.917 3.917 3.986 -0.069 RESID 42 (K): C 179.895 179.895 178.464 1.431 RESID 42 (K): CA 59.034 59.034 58.159 0.875 RESID 42 (K): CB 30.845 30.845 31.925 -1.080 RESID 42 (K): H 7.402 7.402 7.690 -0.288 RESID 43 (F): N 118.946 118.946 117.721 1.225 RESID 43 (F): HA 3.164 3.164 3.927 -0.763 RESID 43 (F): C 177.806 177.806 176.749 1.057 RESID 43 (F): CA 60.022 60.022 60.078 -0.056 RESID 43 (F): CB 37.420 37.420 37.678 -0.258 RESID 43 (F): H 8.270 8.270 7.547 0.723 RESID 44 (S): N 116.035 116.035 112.422 3.613 RESID 44 (S): HA 2.873 2.873 4.260 -1.387 RESID 44 (S): C 175.522 175.522 175.438 0.084 RESID 44 (S): CA 60.173 60.173 59.180 0.993 RESID 44 (S): CB 61.911 61.911 63.252 -1.341 RESID 44 (S): H 7.763 7.763 6.779 0.984 RESID 45 (E): N 120.563 120.563 120.054 0.509 RESID 45 (E): HA 4.059 4.059 3.911 0.148 RESID 45 (E): C 177.798 177.798 177.832 -0.034 RESID 45 (E): CA 57.303 57.303 58.389 -1.086 RESID 45 (E): CB 29.637 29.637 29.586 0.051 RESID 45 (E): H 6.888 6.888 7.217 -0.329 RESID 46 (Q): N 118.400 118.400 116.348 2.052 RESID 46 (Q): HA 3.927 3.927 4.175 -0.248 RESID 46 (Q): C 175.422 175.422 176.454 -1.032 RESID 46 (Q): CA 57.033 57.033 57.353 -0.320 RESID 46 (Q): CB 29.690 29.690 30.519 -0.829 RESID 46 (Q): H 7.451 7.451 7.388 0.063 RESID 47 (Y): N 115.979 115.979 114.148 1.831 RESID 47 (Y): HA 4.983 4.983 5.083 -0.100 RESID 47 (Y): CA 56.084 56.084 54.264 1.819 RESID 47 (Y): CB 38.074 38.074 38.321 -0.247 RESID 47 (Y): H 7.433 7.433 7.434 -0.001 RESID 48 (P): HA 4.711 4.711 4.568 0.143 RESID 48 (P): C 177.453 177.453 177.415 0.038 RESID 48 (P): CA 64.294 64.294 63.890 0.404 RESID 48 (P): CB 31.870 31.870 31.881 -0.011 RESID 49 (Q): N 119.035 119.035 118.483 0.552 RESID 49 (Q): HA 4.360 4.360 4.254 0.106 RESID 49 (Q): C 174.990 174.990 175.449 -0.459 RESID 49 (Q): CA 56.460 56.460 57.093 -0.633 RESID 49 (Q): CB 27.779 27.779 28.837 -1.058 RESID 49 (Q): H 9.617 9.617 8.415 1.202 RESID 50 (A): N 127.008 127.008 121.410 5.598 RESID 50 (A): HA 5.047 5.047 4.558 0.489 RESID 50 (A): C 175.173 175.173 176.286 -1.113 RESID 50 (A): CA 50.049 50.049 50.978 -0.929 RESID 50 (A): CB 22.166 22.166 21.494 0.672 RESID 50 (A): H 8.170 8.170 7.496 0.674 RESID 51 (D): N 120.039 120.039 121.053 -1.014 RESID 51 (D): HA 5.105 5.105 4.397 0.708 RESID 51 (D): C 174.707 174.707 174.861 -0.154 RESID 51 (D): CA 53.004 53.004 54.407 -1.403 RESID 51 (D): CB 44.273 44.273 42.509 1.764 RESID 51 (D): H 8.411 8.411 8.743 -0.332 RESID 52 (F): N 120.670 120.670 120.309 0.361 RESID 52 (F): HA 5.179 5.179 5.236 -0.057 RESID 52 (F): C 174.633 174.633 174.092 0.541 RESID 52 (F): CA 56.712 56.712 55.580 1.132 RESID 52 (F): CB 41.874 41.874 39.208 2.666 RESID 52 (F): H 8.943 8.943 7.297 1.646 RESID 53 (Y): N 120.949 120.949 122.703 -1.754 RESID 53 (Y): HA 5.477 5.477 5.517 -0.040 RESID 53 (Y): C 174.507 174.507 174.268 0.239 RESID 53 (Y): CA 55.713 55.713 56.646 -0.933 RESID 53 (Y): CB 45.842 45.842 42.796 3.046 RESID 53 (Y): H 9.336 9.336 8.901 0.435 RESID 54 (K): N 115.771 115.771 118.912 -3.141 RESID 54 (K): HA 5.499 5.499 5.372 0.127 RESID 54 (K): C 173.200 173.200 173.505 -0.305 RESID 54 (K): CA 53.495 53.495 55.093 -1.599 RESID 54 (K): CB 35.956 35.956 37.462 -1.506 RESID 54 (K): H 8.451 8.451 9.102 -0.651 RESID 55 (L): N 123.037 123.037 119.830 3.207 RESID 55 (L): HA 4.471 4.471 4.543 -0.072 RESID 55 (L): C 172.053 172.053 173.134 -1.081 RESID 55 (L): CA 55.386 55.386 54.184 1.202 RESID 55 (L): CB 45.813 45.813 46.271 -0.458 RESID 55 (L): H 8.783 8.783 8.336 0.447 RESID 56 (D): N 126.250 126.250 122.480 3.770 RESID 56 (D): HA 4.157 4.157 5.045 -0.888 RESID 56 (D): C 178.219 178.219 177.414 0.805 RESID 56 (D): CA 52.242 52.242 51.694 0.548 RESID 56 (D): CB 40.748 40.748 40.709 0.039 RESID 56 (D): H 8.580 8.580 8.444 0.136 RESID 57 (V): N 123.015 123.015 127.115 -4.100 RESID 57 (V): HA 3.416 3.416 3.746 -0.330 RESID 57 (V): C 175.672 175.672 177.158 -1.486 RESID 57 (V): CA 64.696 64.696 65.277 -0.581 RESID 57 (V): CB 31.003 31.003 31.581 -0.578 RESID 57 (V): H 8.767 8.767 8.628 0.139 RESID 58 (D): N 118.536 118.536 117.913 0.623 RESID 58 (D): HA 4.695 4.695 4.624 0.071 RESID 58 (D): C 177.541 177.541 177.993 -0.452 RESID 58 (D): CA 56.159 56.159 56.866 -0.707 RESID 58 (D): CB 40.470 40.470 41.361 -0.891 RESID 58 (D): H 8.653 8.653 8.247 0.406 RESID 59 (E): N 119.610 119.610 118.008 1.602 RESID 59 (E): HA 4.353 4.353 4.367 -0.014 RESID 59 (E): C 177.106 177.106 177.527 -0.421 RESID 59 (E): CA 57.369 57.369 57.576 -0.207 RESID 59 (E): CB 31.700 31.700 30.926 0.774 RESID 59 (E): H 7.596 7.596 7.695 -0.099 RESID 60 (L): N 121.513 121.513 121.777 -0.264 RESID 60 (L): HA 4.912 4.912 4.805 0.107 RESID 60 (L): C 177.050 177.050 176.948 0.102 RESID 60 (L): CA 52.364 52.364 52.975 -0.611 RESID 60 (L): CB 41.622 41.622 39.786 1.836 RESID 60 (L): H 7.689 7.689 8.376 -0.687 RESID 61 (G): N 111.170 111.170 109.494 1.676 RESID 61 (G): C 176.313 176.313 175.497 0.816 RESID 61 (G): CA 48.223 48.223 47.231 0.992 RESID 61 (G): H 8.218 8.218 8.396 -0.178 RESID 62 (D): N 119.711 119.711 119.917 -0.206 RESID 62 (D): HA 4.318 4.318 4.431 -0.113 RESID 62 (D): C 178.935 178.935 177.843 1.092 RESID 62 (D): CA 56.679 56.679 56.293 0.386 RESID 62 (D): CB 39.263 39.263 40.130 -0.867 RESID 62 (D): H 9.141 9.141 8.552 0.589 RESID 63 (V): N 120.511 120.511 121.590 -1.079 RESID 63 (V): HA 3.323 3.323 3.669 -0.346 RESID 63 (V): C 179.266 179.266 177.506 1.760 RESID 63 (V): CA 65.394 65.394 65.544 -0.150 RESID 63 (V): CB 31.292 31.292 31.546 -0.254 RESID 63 (V): H 7.275 7.275 7.211 0.064 RESID 64 (A): N 122.711 122.711 120.687 2.024 RESID 64 (A): HA 3.790 3.790 4.098 -0.308 RESID 64 (A): C 178.540 178.540 179.610 -1.070 RESID 64 (A): CA 55.885 55.885 54.724 1.161 RESID 64 (A): CB 17.817 17.817 18.497 -0.680 RESID 64 (A): H 7.264 7.264 7.830 -0.566 RESID 65 (Q): N 117.988 117.988 114.917 3.071 RESID 65 (Q): HA 4.057 4.057 4.147 -0.090 RESID 65 (Q): C 180.544 180.544 177.404 3.140 RESID 65 (Q): CA 59.009 59.009 57.196 1.813 RESID 65 (Q): CB 28.301 28.301 29.103 -0.802 RESID 65 (Q): H 8.344 8.344 7.726 0.618 RESID 66 (K): N 120.050 120.050 119.836 0.214 RESID 66 (K): HA 4.054 4.054 4.058 -0.004 RESID 66 (K): C 176.954 176.954 177.478 -0.524 RESID 66 (K): CA 58.817 58.817 58.308 0.509 RESID 66 (K): CB 32.179 32.179 32.307 -0.128 RESID 66 (K): H 7.971 7.971 7.869 0.102 RESID 67 (N): N 114.553 114.553 113.662 0.891 RESID 67 (N): HA 4.776 4.776 4.584 0.192 RESID 67 (N): C 171.614 171.614 174.572 -2.958 RESID 67 (N): CA 54.080 54.080 52.195 1.885 RESID 67 (N): CB 40.109 40.109 38.006 2.103 RESID 67 (N): H 7.064 7.064 7.594 -0.530 RESID 68 (E): N 114.491 114.491 115.765 -1.274 RESID 68 (E): HA 3.741 3.741 3.942 -0.202 RESID 68 (E): C 175.660 175.660 174.033 1.627 RESID 68 (E): CA 57.006 57.006 57.029 -0.023 RESID 68 (E): CB 26.972 26.972 28.095 -1.123 RESID 68 (E): H 7.755 7.755 7.738 0.017 RESID 69 (V): N 120.375 120.375 117.587 2.788 RESID 69 (V): HA 3.904 3.904 4.365 -0.461 RESID 69 (V): C 175.415 175.415 174.557 0.858 RESID 69 (V): CA 62.870 62.870 61.113 1.757 RESID 69 (V): CB 30.914 30.914 32.454 -1.540 RESID 69 (V): H 7.787 7.787 7.719 0.068 RESID 70 (S): N 121.558 121.558 123.958 -2.400 RESID 70 (S): HA 4.488 4.488 4.581 -0.093 RESID 70 (S): C 172.616 172.616 174.705 -2.089 RESID 70 (S): CA 57.728 57.728 58.641 -0.913 RESID 70 (S): CB 64.713 64.713 64.026 0.687 RESID 70 (S): H 8.565 8.565 8.655 -0.090 RESID 71 (A): N 125.848 125.848 124.394 1.454 RESID 71 (A): HA 4.579 4.579 4.547 0.032 RESID 71 (A): C 175.531 175.531 176.207 -0.676 RESID 71 (A): CA 51.492 51.492 51.901 -0.409 RESID 71 (A): CB 21.362 21.362 19.816 1.546 RESID 71 (A): H 7.861 7.861 7.931 -0.070 RESID 72 (M): N 118.991 118.991 118.415 0.576 RESID 72 (M): HA 4.879 4.879 5.150 -0.271 RESID 72 (M): CA 51.907 51.907 52.384 -0.477 RESID 72 (M): CB 35.595 35.595 35.386 0.209 RESID 72 (M): H 8.553 8.553 8.225 0.328 RESID 73 (P): HA 5.006 5.006 5.128 -0.122 RESID 73 (P): C 176.015 176.015 175.634 0.381 RESID 73 (P): CA 63.029 63.029 62.586 0.443 RESID 73 (P): CB 34.365 34.365 33.527 0.838 RESID 74 (T): N 114.577 114.577 117.991 -3.414 RESID 74 (T): HA 5.013 5.013 5.014 -0.001 RESID 74 (T): C 171.538 171.538 173.123 -1.585 RESID 74 (T): CA 63.556 63.556 61.967 1.589 RESID 74 (T): CB 73.238 73.238 72.321 0.917 RESID 74 (T): H 7.772 7.772 9.121 -1.349 RESID 75 (L): N 131.086 131.086 127.557 3.529 RESID 75 (L): HA 5.486 5.486 5.186 0.300 RESID 75 (L): C 174.827 174.827 175.598 -0.771 RESID 75 (L): CA 53.322 53.322 54.453 -1.131 RESID 75 (L): CB 44.149 44.149 43.180 0.969 RESID 75 (L): H 9.517 9.517 9.321 0.196 RESID 76 (L): N 123.573 123.573 125.658 -2.085 RESID 76 (L): HA 4.903 4.903 4.748 0.155 RESID 76 (L): C 174.229 174.229 175.140 -0.911 RESID 76 (L): CA 53.487 53.487 53.835 -0.348 RESID 76 (L): CB 46.070 46.070 44.753 1.317 RESID 76 (L): H 9.214 9.214 9.202 0.012 RESID 77 (L): N 123.032 123.032 126.029 -2.997 RESID 77 (L): HA 5.248 5.248 5.426 -0.178 RESID 77 (L): C 174.961 174.961 175.782 -0.821 RESID 77 (L): CA 54.729 54.729 53.815 0.914 RESID 77 (L): CB 42.691 42.691 42.453 0.238 RESID 77 (L): H 8.189 8.189 9.056 -0.867 RESID 78 (F): N 121.929 121.929 123.299 -1.370 RESID 78 (F): HA 5.397 5.397 4.950 0.447 RESID 78 (F): C 174.427 174.427 174.260 0.167 RESID 78 (F): CA 56.381 56.381 56.799 -0.418 RESID 78 (F): CB 44.318 44.318 44.136 0.182 RESID 78 (F): H 9.748 9.748 9.452 0.296 RESID 79 (K): N 117.221 117.221 120.699 -3.478 RESID 79 (K): HA 4.813 4.813 5.217 -0.404 RESID 79 (K): C 177.709 177.709 176.286 1.423 RESID 79 (K): CA 57.422 57.422 55.277 2.145 RESID 79 (K): CB 36.270 36.270 35.559 0.710 RESID 79 (K): H 8.741 8.741 9.272 -0.531 RESID 80 (N): N 125.563 125.563 124.997 0.566 RESID 80 (N): HA 4.305 4.305 4.395 -0.090 RESID 80 (N): C 175.395 175.395 175.670 -0.275 RESID 80 (N): CA 54.469 54.469 53.778 0.691 RESID 80 (N): CB 37.671 37.671 36.175 1.496 RESID 80 (N): H 8.890 8.890 9.223 -0.333 RESID 81 (G): N 102.976 102.976 103.115 -0.139 RESID 81 (G): C 173.223 173.223 174.079 -0.856 RESID 81 (G): CA 45.645 45.645 45.354 0.291 RESID 81 (G): H 8.640 8.640 8.799 -0.159 RESID 82 (K): N 119.280 119.280 119.946 -0.666 RESID 82 (K): HA 4.723 4.723 4.701 0.022 RESID 82 (K): C 174.897 174.897 175.274 -0.377 RESID 82 (K): CA 54.355 54.355 54.209 0.146 RESID 82 (K): CB 35.327 35.327 35.581 -0.254 RESID 82 (K): H 7.583 7.583 7.780 -0.197 RESID 83 (E): N 125.460 125.460 120.128 5.332 RESID 83 (E): HA 3.859 3.859 3.706 0.153 RESID 83 (E): C 177.249 177.249 177.407 -0.158 RESID 83 (E): CA 56.959 56.959 57.472 -0.513 RESID 83 (E): CB 30.512 30.512 30.264 0.248 RESID 83 (E): H 8.818 8.818 8.671 0.147 RESID 84 (V): N 121.989 121.989 112.886 9.103 RESID 84 (V): HA 4.422 4.422 4.375 0.047 RESID 84 (V): C 175.625 175.625 174.963 0.662 RESID 84 (V): CA 61.083 61.083 61.790 -0.707 RESID 84 (V): CB 33.091 33.091 34.315 -1.224 RESID 84 (V): H 9.281 9.281 8.196 1.085 RESID 85 (A): N 121.284 121.284 122.419 -1.135 RESID 85 (A): HA 4.399 4.399 4.575 -0.176 RESID 85 (A): C 173.805 173.805 174.425 -0.620 RESID 85 (A): CA 52.656 52.656 52.136 0.520 RESID 85 (A): CB 21.987 21.987 21.405 0.582 RESID 85 (A): H 7.564 7.564 7.540 0.024 RESID 86 (K): N 119.558 119.558 119.557 0.001 RESID 86 (K): HA 4.946 4.946 5.363 -0.417 RESID 86 (K): C 174.999 174.999 174.527 0.472 RESID 86 (K): CA 55.339 55.339 55.171 0.168 RESID 86 (K): CB 35.605 35.605 35.959 -0.354 RESID 86 (K): H 8.000 8.000 8.143 -0.143 RESID 87 (V): N 126.118 126.118 123.555 2.563 RESID 87 (V): HA 4.703 4.703 4.313 0.390 RESID 87 (V): C 174.516 174.516 174.892 -0.376 RESID 87 (V): CA 61.379 61.379 61.571 -0.192 RESID 87 (V): CB 34.187 34.187 35.082 -0.895 RESID 87 (V): H 9.198 9.198 8.976 0.222 RESID 88 (V): N 128.549 128.549 128.956 -0.407 RESID 88 (V): HA 4.454 4.454 4.457 -0.003 RESID 88 (V): C 176.142 176.142 175.200 0.942 RESID 88 (V): CA 61.982 61.982 61.233 0.748 RESID 88 (V): CB 32.641 32.641 30.066 2.575 RESID 88 (V): H 9.031 9.031 8.746 0.285 RESID 89 (G): N 114.516 114.516 112.413 2.103 RESID 89 (G): C 173.063 173.063 172.420 0.643 RESID 89 (G): CA 43.506 43.506 45.471 -1.965 RESID 89 (G): H 8.379 8.379 7.493 0.886 RESID 90 (A): N 122.292 122.292 125.912 -3.620 RESID 90 (A): HA 4.195 4.195 4.201 -0.006 RESID 90 (A): C 174.897 174.897 176.322 -1.425 RESID 90 (A): CA 50.439 50.439 52.247 -1.808 RESID 90 (A): CB 17.881 17.881 18.204 -0.323 RESID 90 (A): H 8.592 8.592 8.531 0.061 RESID 91 (N): N 120.220 120.220 125.585 -5.365 RESID 91 (N): HA 5.111 5.111 5.096 0.015 RESID 91 (N): CA 50.012 50.012 49.879 0.133 RESID 91 (N): CB 38.978 38.978 39.750 -0.772 RESID 91 (N): H 7.386 7.386 8.093 -0.707 RESID 92 (P): HA 4.028 4.028 4.108 -0.080 RESID 92 (P): CA 62.097 62.097 66.394 -4.297 RESID 93 (A): HA 4.095 4.095 4.070 0.025 RESID 93 (A): C 180.205 180.205 179.050 1.155 RESID 93 (A): CA 55.166 55.166 54.363 0.803 RESID 93 (A): CB 17.981 17.981 17.983 -0.002 RESID 94 (A): N 120.499 120.499 121.286 -0.787 RESID 94 (A): HA 4.061 4.061 4.223 -0.162 RESID 94 (A): C 180.917 180.917 180.076 0.841 RESID 94 (A): CA 54.260 54.260 54.711 -0.451 RESID 94 (A): CB 18.798 18.798 18.365 0.433 RESID 94 (A): H 7.223 7.223 8.295 -1.072 RESID 95 (I): N 119.397 119.397 119.263 0.134 RESID 95 (I): HA 3.352 3.352 3.805 -0.453 RESID 95 (I): C 176.217 176.217 177.656 -1.439 RESID 95 (I): CA 65.953 65.953 63.271 2.682 RESID 95 (I): CB 38.380 38.380 36.947 1.433 RESID 95 (I): H 7.772 7.772 8.773 -1.001 RESID 96 (K): N 118.919 118.919 120.959 -2.040 RESID 96 (K): HA 3.017 3.017 4.385 -1.368 RESID 96 (K): C 177.824 177.824 179.639 -1.815 RESID 96 (K): CA 60.626 60.626 59.477 1.149 RESID 96 (K): CB 32.165 32.165 32.398 -0.233 RESID 96 (K): H 8.112 8.112 7.904 0.208 RESID 97 (Q): N 115.480 115.480 117.302 -1.822 RESID 97 (Q): HA 3.852 3.852 4.248 -0.396 RESID 97 (Q): C 178.014 178.014 178.092 -0.078 RESID 97 (Q): CA 58.583 58.583 57.611 0.972 RESID 97 (Q): CB 28.344 28.344 28.527 -0.183 RESID 97 (Q): H 7.686 7.686 7.935 -0.249 RESID 98 (A): N 120.911 120.911 124.310 -3.399 RESID 98 (A): HA 3.930 3.930 4.064 -0.134 RESID 98 (A): C 179.544 179.544 179.571 -0.027 RESID 98 (A): CA 54.749 54.749 55.245 -0.496 RESID 98 (A): CB 17.915 17.915 18.181 -0.266 RESID 98 (A): H 7.446 7.446 7.704 -0.258 RESID 99 (I): N 117.780 117.780 117.896 -0.116 RESID 99 (I): HA 3.047 3.047 3.572 -0.525 RESID 99 (I): C 177.087 177.087 178.111 -1.024 RESID 99 (I): CA 65.459 65.459 62.893 2.566 RESID 99 (I): CB 38.132 38.132 35.947 2.185 RESID 99 (I): H 7.735 7.735 8.537 -0.802 RESID 100 (A): N 119.516 119.516 120.935 -1.419 RESID 100 (A): C 180.431 180.431 178.623 1.808 RESID 100 (A): CA 55.245 55.245 54.328 0.917 RESID 100 (A): CB 18.293 18.293 18.019 0.274 RESID 100 (A): H 8.214 8.214 7.606 0.608 RESID 101 (A): N 115.674 115.674 120.939 -5.265 RESID 101 (A): HA 4.070 4.070 3.997 0.073 RESID 101 (A): C 178.213 178.213 179.330 -1.117 RESID 101 (A): CA 53.884 53.884 53.898 -0.014 RESID 101 (A): CB 19.043 19.043 19.291 -0.248 RESID 101 (A): H 7.619 7.619 7.619 0.000 RESID 102 (N): N 115.986 115.986 114.667 1.319 RESID 102 (N): HA 4.784 4.784 4.563 0.221 RESID 102 (N): C 172.740 172.740 175.826 -3.086 RESID 102 (N): CA 54.300 54.300 54.435 -0.135 RESID 102 (N): CB 42.889 42.889 39.303 3.586 RESID 102 (N): H 7.116 7.116 8.268 -1.152 N HA C CA CB H RESID 3 (T): 2.325 -0.310 -0.140 -0.115 -0.434 -0.569 RESID 4 (Q): 3.391 -0.168 1.071 -1.002 -0.385 0.556 RESID 5 (F): -1.518 0.221 0.389 1.619 -0.281 -0.514 RESID 6 (K): 0.897 0.053 1.095 -0.921 0.146 1.060 RESID 7 (T): -2.269 -0.029 -0.110 -0.546 1.474 -0.413 RESID 8 (A): 2.282 -0.248 0.478 -0.177 -0.130 0.074 RESID 9 (S): -1.096 0.122 0.489 -1.157 -0.784 0.233 RESID 10 (E): 0.513 0.087 0.634 -0.605 1.984 -0.004 RESID 11 (F): 1.392 -0.081 -2.070 -0.017 -1.199 -0.484 RESID 12 (D): -0.497 -0.378 0.177 -0.170 -0.382 -0.878 RESID 13 (S): -3.831 -0.113 0.334 -0.336 0.421 -0.705 RESID 14 (A): 0.892 0.005 1.096 0.625 0.411 0.246 RESID 15 (I): -12.880 0.090 -1.848 1.549 1.673 -0.663 RESID 16 (A): 3.072 -0.152 0.084 -0.352 0.023 -0.969 RESID 17 (Q): -3.235 -0.022 ----- 0.295 4.415 -0.242 RESID 18 (D): 1.900 0.002 0.241 -0.429 -0.997 0.009 RESID 19 (K): 4.039 -0.094 -1.574 1.213 -0.548 0.793 RESID 20 (L): -2.841 -0.108 -1.384 0.936 0.260 -0.110 RESID 21 (V): 0.654 -0.113 -0.425 -0.048 2.379 -0.029 RESID 22 (V): 1.362 -0.192 0.070 0.147 0.360 -0.219 RESID 23 (V): -3.028 -0.367 -0.935 1.028 0.898 0.451 RESID 24 (A): -0.662 0.136 -0.929 0.048 0.310 -0.440 RESID 25 (F): -2.365 -0.127 0.171 1.020 -1.165 0.254 RESID 26 (Y): -0.185 0.497 -0.994 -1.311 2.473 0.723 RESID 27 (A): -2.725 -0.964 0.637 0.889 0.667 -1.436 RESID 28 (T): 0.010 -0.344 -0.824 0.254 0.090 0.709 RESID 29 (W): -4.040 -0.194 -0.622 -2.123 0.665 -1.124 RESID 30 (C): 1.343 0.203 ----- -0.507 -1.935 -0.725 RESID 33 (C): ----- -0.179 0.980 2.596 1.159 ----- RESID 34 (K): 0.850 -0.059 0.995 1.231 0.874 0.445 RESID 35 (M): -2.065 -0.138 0.307 1.096 -0.911 0.018 RESID 36 (I): -4.499 0.382 -0.572 -1.966 1.769 -0.072 RESID 37 (A): 2.074 0.082 ----- 0.255 -0.798 0.084 RESID 38 (P): ----- -0.095 1.463 0.462 -0.951 ----- RESID 39 (M): -1.418 -0.409 -0.496 -0.078 0.160 -0.664 RESID 40 (I): -1.894 -0.337 0.527 -0.640 -2.452 0.186 RESID 41 (E): -0.050 -0.100 1.795 0.920 -0.714 -0.161 RESID 42 (K): 0.663 -0.069 1.431 0.875 -1.080 -0.288 RESID 43 (F): 1.225 -0.763 1.057 -0.056 -0.258 0.723 RESID 44 (S): 3.613 -1.387 0.084 0.993 -1.341 0.984 RESID 45 (E): 0.509 0.148 -0.034 -1.086 0.051 -0.329 RESID 46 (Q): 2.052 -0.248 -1.032 -0.320 -0.829 0.063 RESID 47 (Y): 1.831 -0.100 ----- 1.819 -0.247 -0.001 RESID 48 (P): ----- 0.143 0.038 0.404 -0.011 ----- RESID 49 (Q): 0.552 0.106 -0.459 -0.633 -1.058 1.202 RESID 50 (A): 5.598 0.489 -1.113 -0.929 0.672 0.674 RESID 51 (D): -1.014 0.708 -0.154 -1.403 1.764 -0.332 RESID 52 (F): 0.361 -0.057 0.541 1.132 2.666 1.646 RESID 53 (Y): -1.754 -0.040 0.239 -0.933 3.046 0.435 RESID 54 (K): -3.141 0.127 -0.305 -1.599 -1.506 -0.651 RESID 55 (L): 3.207 -0.072 -1.081 1.202 -0.458 0.447 RESID 56 (D): 3.770 -0.888 0.805 0.548 0.039 0.136 RESID 57 (V): -4.100 -0.330 -1.486 -0.581 -0.578 0.139 RESID 58 (D): 0.623 0.071 -0.452 -0.707 -0.891 0.406 RESID 59 (E): 1.602 -0.014 -0.421 -0.207 0.774 -0.099 RESID 60 (L): -0.264 0.107 0.102 -0.611 1.836 -0.687 RESID 61 (G): 1.676 ----- 0.816 0.992 ----- -0.178 RESID 62 (D): -0.206 -0.113 1.092 0.386 -0.867 0.589 RESID 63 (V): -1.079 -0.346 1.760 -0.150 -0.254 0.064 RESID 64 (A): 2.024 -0.308 -1.070 1.161 -0.680 -0.566 RESID 65 (Q): 3.071 -0.090 3.140 1.813 -0.802 0.618 RESID 66 (K): 0.214 -0.004 -0.524 0.509 -0.128 0.102 RESID 67 (N): 0.891 0.192 -2.958 1.885 2.103 -0.530 RESID 68 (E): -1.274 -0.202 1.627 -0.023 -1.123 0.017 RESID 69 (V): 2.788 -0.461 0.858 1.757 -1.540 0.068 RESID 70 (S): -2.400 -0.093 -2.089 -0.913 0.687 -0.090 RESID 71 (A): 1.454 0.032 -0.676 -0.409 1.546 -0.070 RESID 72 (M): 0.576 -0.271 ----- -0.477 0.209 0.328 RESID 73 (P): ----- -0.122 0.381 0.443 0.838 ----- RESID 74 (T): -3.414 -0.001 -1.585 1.589 0.917 -1.349 RESID 75 (L): 3.529 0.300 -0.771 -1.131 0.969 0.196 RESID 76 (L): -2.085 0.155 -0.911 -0.348 1.317 0.012 RESID 77 (L): -2.997 -0.178 -0.821 0.914 0.238 -0.867 RESID 78 (F): -1.370 0.447 0.167 -0.418 0.182 0.296 RESID 79 (K): -3.478 -0.404 1.423 2.145 0.710 -0.531 RESID 80 (N): 0.566 -0.090 -0.275 0.691 1.496 -0.333 RESID 81 (G): -0.139 ----- -0.856 0.291 ----- -0.159 RESID 82 (K): -0.666 0.022 -0.377 0.146 -0.254 -0.197 RESID 83 (E): 5.332 0.153 -0.158 -0.513 0.248 0.147 RESID 84 (V): 9.103 0.047 0.662 -0.707 -1.224 1.085 RESID 85 (A): -1.135 -0.176 -0.620 0.520 0.582 0.024 RESID 86 (K): 0.001 -0.417 0.472 0.168 -0.354 -0.143 RESID 87 (V): 2.563 0.390 -0.376 -0.192 -0.895 0.222 RESID 88 (V): -0.407 -0.003 0.942 0.748 2.575 0.285 RESID 89 (G): 2.103 ----- 0.643 -1.965 ----- 0.886 RESID 90 (A): -3.620 -0.006 -1.425 -1.808 -0.323 0.061 RESID 91 (N): -5.365 0.015 ----- 0.133 -0.772 -0.707 RESID 92 (P): ----- -0.080 ----- -4.297 ----- ----- RESID 93 (A): ----- 0.025 1.155 0.803 -0.002 ----- RESID 94 (A): -0.787 -0.162 0.841 -0.451 0.433 -1.072 RESID 95 (I): 0.134 -0.453 -1.439 2.682 1.433 -1.001 RESID 96 (K): -2.040 -1.368 -1.815 1.149 -0.233 0.208 RESID 97 (Q): -1.822 -0.396 -0.078 0.972 -0.183 -0.249 RESID 98 (A): -3.399 -0.134 -0.027 -0.496 -0.266 -0.258 RESID 99 (I): -0.116 -0.525 -1.024 2.566 2.185 -0.802 RESID 100 (A): -1.419 ----- 1.808 0.917 0.274 0.608 RESID 101 (A): -5.265 0.073 -1.117 -0.014 -0.248 0.000 RESID 102 (N): 1.319 0.221 -3.086 -0.135 3.586 -1.152 DATA CS_STAT_INFO N RMS: 2.857 ppm Count: 93 Average Difference: 0.173 +/- 2.868 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 101 Average Difference: 0.089 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.086 ppm Count: 92 Average Difference: 0.098 +/- 1.088 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 99 Average Difference: -0.128 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 95 Average Difference: -0.249 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 93 Average Difference: 0.049 +/- 0.586 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.020 125.020 121.124 3.896 RESID 2 (V): HA 4.078 4.078 4.052 0.026 RESID 2 (V): C 175.261 175.261 176.178 -0.917 RESID 2 (V): CA 61.049 61.049 61.980 -0.931 RESID 2 (V): CB 32.667 32.667 31.892 0.775 RESID 2 (V): H 8.590 8.590 9.231 -0.641 RESID 3 (T): N 125.759 125.759 124.618 1.141 RESID 3 (T): HA 4.138 4.138 4.279 -0.141 RESID 3 (T): C 173.129 173.129 173.361 -0.232 RESID 3 (T): CA 62.804 62.804 63.395 -0.591 RESID 3 (T): CB 69.547 69.547 69.638 -0.091 RESID 3 (T): H 7.778 7.778 8.395 -0.617 RESID 4 (Q): N 127.746 127.746 125.048 2.698 RESID 4 (Q): HA 4.739 4.739 4.640 0.099 RESID 4 (Q): C 176.754 176.754 175.541 1.213 RESID 4 (Q): CA 54.435 54.435 55.247 -0.812 RESID 4 (Q): CB 29.530 29.530 29.364 0.166 RESID 4 (Q): H 8.975 8.975 8.596 0.379 RESID 5 (F): N 126.242 126.242 128.023 -1.781 RESID 5 (F): HA 4.817 4.817 4.543 0.274 RESID 5 (F): C 176.102 176.102 175.433 0.669 RESID 5 (F): CA 58.528 58.528 57.194 1.334 RESID 5 (F): CB 40.520 40.520 40.867 -0.346 RESID 5 (F): H 8.422 8.422 8.758 -0.336 RESID 6 (K): N 119.482 119.482 117.444 2.038 RESID 6 (K): HA 4.621 4.621 4.571 0.050 RESID 6 (K): C 176.994 176.994 176.257 0.737 RESID 6 (K): CA 56.015 56.015 56.106 -0.091 RESID 6 (K): CB 34.132 34.132 34.780 -0.648 RESID 6 (K): H 9.822 9.822 8.522 1.300 RESID 7 (T): N 107.464 107.464 109.113 -1.649 RESID 7 (T): HA 4.597 4.597 4.672 -0.075 RESID 7 (T): C 173.921 173.921 174.143 -0.222 RESID 7 (T): CA 59.155 59.155 59.713 -0.558 RESID 7 (T): CB 72.660 72.660 71.863 0.797 RESID 7 (T): H 7.484 7.484 7.751 -0.267 RESID 8 (A): N 123.987 123.987 122.078 1.909 RESID 8 (A): HA 3.709 3.709 4.072 -0.363 RESID 8 (A): C 179.409 179.409 179.663 -0.254 RESID 8 (A): CA 55.002 55.002 54.953 0.049 RESID 8 (A): CB 18.090 18.090 18.495 -0.405 RESID 8 (A): H 9.031 9.031 8.573 0.458 RESID 9 (S): N 112.387 112.387 114.567 -2.180 RESID 9 (S): HA 4.127 4.127 4.016 0.111 RESID 9 (S): C 177.070 177.070 176.963 0.107 RESID 9 (S): CA 61.109 61.109 61.842 -0.732 RESID 9 (S): CB 62.226 62.226 62.752 -0.526 RESID 9 (S): H 8.161 8.161 7.991 0.170 RESID 10 (E): N 121.941 121.941 121.990 -0.049 RESID 10 (E): HA 3.851 3.851 3.847 0.004 RESID 10 (E): C 178.776 178.776 177.910 0.866 RESID 10 (E): CA 58.683 58.683 59.136 -0.453 RESID 10 (E): CB 31.004 31.004 28.840 2.163 RESID 10 (E): H 7.522 7.522 7.532 -0.010 RESID 11 (F): N 120.541 120.541 119.681 0.860 RESID 11 (F): HA 2.846 2.846 3.105 -0.259 RESID 11 (F): C 174.944 174.944 176.847 -1.903 RESID 11 (F): CA 60.707 60.707 60.964 -0.257 RESID 11 (F): CB 37.738 37.738 38.862 -1.125 RESID 11 (F): H 6.624 6.624 7.167 -0.543 RESID 12 (D): N 117.847 117.847 118.606 -0.759 RESID 12 (D): HA 3.831 3.831 4.200 -0.369 RESID 12 (D): C 178.767 178.767 178.844 -0.077 RESID 12 (D): CA 57.218 57.218 57.668 -0.450 RESID 12 (D): CB 40.299 40.299 40.073 0.226 RESID 12 (D): H 7.637 7.637 8.293 -0.656 RESID 13 (S): N 111.904 111.904 116.104 -4.200 RESID 13 (S): HA 4.034 4.034 4.150 -0.116 RESID 13 (S): C 176.341 176.341 176.156 0.185 RESID 13 (S): CA 60.857 60.857 61.203 -0.346 RESID 13 (S): CB 63.144 63.144 62.938 0.206 RESID 13 (S): H 7.539 7.539 7.815 -0.276 RESID 14 (A): N 123.793 123.793 122.921 0.872 RESID 14 (A): HA 4.027 4.027 3.973 0.054 RESID 14 (A): C 180.358 180.358 179.245 1.113 RESID 14 (A): CA 54.840 54.840 54.474 0.366 RESID 14 (A): CB 18.826 18.826 18.354 0.472 RESID 14 (A): H 7.647 7.647 7.507 0.140 RESID 15 (I): N 106.782 106.782 118.898 -12.116 RESID 15 (I): HA 3.720 3.720 3.642 0.078 RESID 15 (I): C 176.012 176.012 177.858 -1.846 RESID 15 (I): CA 63.495 63.495 61.898 1.597 RESID 15 (I): CB 37.795 37.795 36.257 1.538 RESID 15 (I): H 7.146 7.146 7.656 -0.510 RESID 16 (A): N 122.248 122.248 118.894 3.354 RESID 16 (A): HA 4.031 4.031 4.230 -0.199 RESID 16 (A): C 177.072 177.072 176.949 0.123 RESID 16 (A): CA 51.750 51.750 51.836 -0.085 RESID 16 (A): CB 18.370 18.370 18.311 0.059 RESID 16 (A): H 6.627 6.627 7.518 -0.891 RESID 17 (Q): N 115.254 115.254 118.297 -3.043 RESID 17 (Q): HA 4.219 4.219 4.274 -0.055 RESID 17 (Q): CA 55.898 55.898 54.859 1.038 RESID 17 (Q): CB 33.964 33.964 30.330 3.634 RESID 17 (Q): H 7.136 7.136 7.267 -0.131 RESID 18 (D): N 122.840 122.840 119.856 2.984 RESID 18 (D): HA 4.532 4.532 4.491 0.041 RESID 18 (D): C 175.348 175.348 175.265 0.083 RESID 18 (D): CA 53.510 53.510 53.829 -0.319 RESID 18 (D): CB 39.050 39.050 38.937 0.113 RESID 18 (D): H 8.644 8.644 8.621 0.023 RESID 19 (K): N 118.503 118.503 115.118 3.385 RESID 19 (K): HA 4.383 4.383 4.468 -0.085 RESID 19 (K): C 173.289 173.289 175.116 -1.827 RESID 19 (K): CA 54.721 54.721 53.958 0.763 RESID 19 (K): CB 34.216 34.216 34.650 -0.434 RESID 19 (K): H 7.939 7.939 7.438 0.501 RESID 20 (L): N 120.813 120.813 124.081 -3.268 RESID 20 (L): HA 4.709 4.709 4.759 -0.050 RESID 20 (L): C 174.429 174.429 175.853 -1.424 RESID 20 (L): CA 55.787 55.787 55.001 0.786 RESID 20 (L): CB 41.561 41.561 41.338 0.223 RESID 20 (L): H 8.625 8.625 8.783 -0.158 RESID 21 (V): N 128.813 128.813 128.216 0.597 RESID 21 (V): HA 4.265 4.265 4.318 -0.053 RESID 21 (V): C 174.618 174.618 174.974 -0.356 RESID 21 (V): CA 61.583 61.583 61.744 -0.161 RESID 21 (V): CB 34.577 34.577 32.107 2.470 RESID 21 (V): H 9.251 9.251 9.154 0.097 RESID 22 (V): N 130.243 130.243 128.673 1.570 RESID 22 (V): HA 4.263 4.263 4.458 -0.195 RESID 22 (V): C 174.802 174.802 174.853 -0.051 RESID 22 (V): CA 61.642 61.642 61.385 0.257 RESID 22 (V): CB 32.824 32.824 32.286 0.538 RESID 22 (V): H 8.969 8.969 9.201 -0.232 RESID 23 (V): N 125.526 125.526 127.917 -2.391 RESID 23 (V): HA 4.652 4.652 4.797 -0.145 RESID 23 (V): C 174.086 174.086 175.120 -1.034 RESID 23 (V): CA 61.783 61.783 60.167 1.616 RESID 23 (V): CB 34.424 34.424 32.753 1.671 RESID 23 (V): H 9.555 9.555 9.140 0.415 RESID 24 (A): N 130.468 130.468 131.597 -1.129 RESID 24 (A): HA 5.003 5.003 4.867 0.136 RESID 24 (A): C 175.093 175.093 175.867 -0.774 RESID 24 (A): CA 51.109 51.109 50.969 0.140 RESID 24 (A): CB 19.543 19.543 19.505 0.038 RESID 24 (A): H 9.004 9.004 9.539 -0.535 RESID 25 (F): N 124.289 124.289 126.789 -2.500 RESID 25 (F): HA 5.019 5.019 5.712 -0.693 RESID 25 (F): C 174.794 174.794 174.946 -0.152 RESID 25 (F): CA 57.620 57.620 55.587 2.034 RESID 25 (F): CB 39.765 39.765 40.193 -0.428 RESID 25 (F): H 9.455 9.455 9.315 0.140 RESID 26 (Y): N 120.967 120.967 121.988 -1.021 RESID 26 (Y): HA 5.351 5.351 4.931 0.420 RESID 26 (Y): C 171.352 171.352 172.889 -1.537 RESID 26 (Y): CA 54.831 54.831 55.145 -0.314 RESID 26 (Y): CB 42.934 42.934 40.481 2.453 RESID 26 (Y): H 8.908 8.908 8.409 0.499 RESID 27 (A): N 119.133 119.133 120.207 -1.074 RESID 27 (A): HA 4.559 4.559 4.664 -0.105 RESID 27 (A): C 179.092 179.092 177.768 1.324 RESID 27 (A): CA 50.154 50.154 50.131 0.023 RESID 27 (A): CB 21.950 21.950 19.544 2.406 RESID 27 (A): H 6.962 6.962 8.417 -1.455 RESID 28 (T): N 116.784 116.784 117.578 -0.794 RESID 28 (T): HA 3.867 3.867 4.097 -0.230 RESID 28 (T): C 174.957 174.957 175.346 -0.389 RESID 28 (T): CA 64.820 64.820 64.337 0.483 RESID 28 (T): CB 69.197 69.197 69.043 0.153 RESID 28 (T): H 10.053 10.053 8.720 1.333 RESID 29 (W): N 114.763 114.763 118.354 -3.591 RESID 29 (W): HA 4.522 4.522 4.794 -0.272 RESID 29 (W): C 175.478 175.478 175.676 -0.198 RESID 29 (W): CA 53.505 53.505 55.730 -2.225 RESID 29 (W): CB 29.344 29.344 28.891 0.453 RESID 29 (W): H 6.495 6.495 7.447 -0.952 RESID 30 (C): N 122.729 122.729 121.445 1.284 RESID 30 (C): HA 4.491 4.491 4.678 -0.187 RESID 30 (C): CA 58.502 58.502 58.508 -0.007 RESID 30 (C): CB 27.648 27.648 29.838 -2.190 RESID 30 (C): H 6.484 6.484 7.312 -0.829 RESID 33 (C): HA 3.960 3.960 4.110 -0.150 RESID 33 (C): C 176.605 176.605 175.759 0.846 RESID 33 (C): CA 63.563 63.563 61.749 1.814 RESID 33 (C): CB 28.227 28.227 27.291 0.936 RESID 34 (K): N 120.638 120.638 119.312 1.326 RESID 34 (K): HA 3.922 3.922 3.917 0.005 RESID 34 (K): C 178.623 178.623 177.344 1.279 RESID 34 (K): CA 59.122 59.122 58.017 1.105 RESID 34 (K): CB 32.187 32.187 31.769 0.418 RESID 34 (K): H 7.828 7.828 7.349 0.479 RESID 35 (M): N 115.754 115.754 118.215 -2.461 RESID 35 (M): HA 4.230 4.230 4.298 -0.068 RESID 35 (M): C 177.927 177.927 177.124 0.803 RESID 35 (M): CA 56.931 56.931 57.620 -0.689 RESID 35 (M): CB 32.038 32.038 33.481 -1.443 RESID 35 (M): H 7.612 7.612 7.654 -0.042 RESID 36 (I): N 114.905 114.905 119.839 -4.934 RESID 36 (I): HA 4.252 4.252 3.876 0.376 RESID 36 (I): C 176.681 176.681 177.285 -0.604 RESID 36 (I): CA 60.143 60.143 62.336 -2.193 RESID 36 (I): CB 38.885 38.885 37.197 1.688 RESID 36 (I): H 7.399 7.399 7.458 -0.059 RESID 37 (A): N 125.154 125.154 123.687 1.467 RESID 37 (A): HA 4.079 4.079 3.958 0.121 RESID 37 (A): CA 57.071 57.071 56.831 0.240 RESID 37 (A): CB 15.458 15.458 15.990 -0.532 RESID 37 (A): H 7.587 7.587 7.489 0.098 RESID 38 (P): HA 4.239 4.239 4.342 -0.103 RESID 38 (P): C 179.456 179.456 178.063 1.393 RESID 38 (P): CA 65.187 65.187 64.789 0.398 RESID 38 (P): CB 30.763 30.763 31.646 -0.883 RESID 39 (M): N 117.231 117.231 118.693 -1.462 RESID 39 (M): HA 3.854 3.854 4.229 -0.375 RESID 39 (M): C 177.388 177.388 178.004 -0.616 RESID 39 (M): CA 57.916 57.916 58.161 -0.245 RESID 39 (M): CB 32.238 32.238 32.093 0.145 RESID 39 (M): H 7.051 7.051 7.881 -0.830 RESID 40 (I): N 117.419 117.419 119.204 -1.785 RESID 40 (I): HA 3.675 3.675 4.017 -0.342 RESID 40 (I): C 177.699 177.699 177.197 0.502 RESID 40 (I): CA 63.669 63.669 64.780 -1.111 RESID 40 (I): CB 35.771 35.771 38.117 -2.346 RESID 40 (I): H 7.825 7.825 7.595 0.230 RESID 41 (E): N 119.014 119.014 119.658 -0.644 RESID 41 (E): HA 3.586 3.586 3.663 -0.077 RESID 41 (E): C 180.065 180.065 177.817 2.248 RESID 41 (E): CA 59.407 59.407 58.759 0.648 RESID 41 (E): CB 28.474 28.474 29.384 -0.910 RESID 41 (E): H 7.475 7.475 7.638 -0.163 RESID 42 (K): N 120.988 120.988 119.578 1.410 RESID 42 (K): HA 3.917 3.917 3.976 -0.059 RESID 42 (K): C 179.895 179.895 178.561 1.334 RESID 42 (K): CA 59.034 59.034 58.718 0.316 RESID 42 (K): CB 30.845 30.845 32.226 -1.381 RESID 42 (K): H 7.402 7.402 7.516 -0.114 RESID 43 (F): N 118.946 118.946 118.327 0.619 RESID 43 (F): HA 3.164 3.164 3.929 -0.765 RESID 43 (F): C 177.806 177.806 176.621 1.185 RESID 43 (F): CA 60.022 60.022 59.495 0.527 RESID 43 (F): CB 37.420 37.420 38.073 -0.653 RESID 43 (F): H 8.270 8.270 7.590 0.680 RESID 44 (S): N 116.035 116.035 112.941 3.094 RESID 44 (S): HA 2.873 2.873 4.284 -1.411 RESID 44 (S): C 175.522 175.522 175.412 0.110 RESID 44 (S): CA 60.173 60.173 59.045 1.128 RESID 44 (S): CB 61.911 61.911 63.122 -1.211 RESID 44 (S): H 7.763 7.763 6.831 0.932 RESID 45 (E): N 120.563 120.563 121.370 -0.807 RESID 45 (E): HA 4.059 4.059 3.919 0.140 RESID 45 (E): C 177.798 177.798 177.822 -0.024 RESID 45 (E): CA 57.303 57.303 58.462 -1.159 RESID 45 (E): CB 29.637 29.637 29.669 -0.032 RESID 45 (E): H 6.888 6.888 7.346 -0.458 RESID 46 (Q): N 118.400 118.400 116.730 1.670 RESID 46 (Q): HA 3.927 3.927 4.152 -0.225 RESID 46 (Q): C 175.422 175.422 176.706 -1.284 RESID 46 (Q): CA 57.033 57.033 57.490 -0.457 RESID 46 (Q): CB 29.690 29.690 30.712 -1.022 RESID 46 (Q): H 7.451 7.451 7.316 0.135 RESID 47 (Y): N 115.979 115.979 114.285 1.694 RESID 47 (Y): HA 4.983 4.983 5.099 -0.116 RESID 47 (Y): CA 56.084 56.084 54.240 1.844 RESID 47 (Y): CB 38.074 38.074 38.095 -0.021 RESID 47 (Y): H 7.433 7.433 7.457 -0.024 RESID 48 (P): HA 4.711 4.711 4.572 0.139 RESID 48 (P): C 177.453 177.453 177.816 -0.363 RESID 48 (P): CA 64.294 64.294 64.101 0.193 RESID 48 (P): CB 31.870 31.870 31.970 -0.100 RESID 49 (Q): N 119.035 119.035 117.222 1.813 RESID 49 (Q): HA 4.360 4.360 4.270 0.090 RESID 49 (Q): C 174.990 174.990 175.789 -0.799 RESID 49 (Q): CA 56.460 56.460 56.997 -0.537 RESID 49 (Q): CB 27.779 27.779 28.050 -0.271 RESID 49 (Q): H 9.617 9.617 8.531 1.086 RESID 50 (A): N 127.008 127.008 122.428 4.580 RESID 50 (A): HA 5.047 5.047 4.653 0.394 RESID 50 (A): C 175.173 175.173 176.271 -1.098 RESID 50 (A): CA 50.049 50.049 50.631 -0.582 RESID 50 (A): CB 22.166 22.166 21.321 0.845 RESID 50 (A): H 8.170 8.170 7.595 0.575 RESID 51 (D): N 120.039 120.039 121.107 -1.068 RESID 51 (D): HA 5.105 5.105 4.419 0.686 RESID 51 (D): C 174.707 174.707 174.948 -0.241 RESID 51 (D): CA 53.004 53.004 54.337 -1.333 RESID 51 (D): CB 44.273 44.273 42.470 1.803 RESID 51 (D): H 8.411 8.411 8.838 -0.427 RESID 52 (F): N 120.670 120.670 119.817 0.853 RESID 52 (F): HA 5.179 5.179 5.264 -0.085 RESID 52 (F): C 174.633 174.633 174.000 0.633 RESID 52 (F): CA 56.712 56.712 55.536 1.176 RESID 52 (F): CB 41.874 41.874 39.409 2.465 RESID 52 (F): H 8.943 8.943 7.322 1.621 RESID 53 (Y): N 120.949 120.949 122.609 -1.660 RESID 53 (Y): HA 5.477 5.477 5.347 0.130 RESID 53 (Y): C 174.507 174.507 174.775 -0.268 RESID 53 (Y): CA 55.713 55.713 56.603 -0.890 RESID 53 (Y): CB 45.842 45.842 42.617 3.225 RESID 53 (Y): H 9.336 9.336 8.758 0.578 RESID 54 (K): N 115.771 115.771 120.662 -4.891 RESID 54 (K): HA 5.499 5.499 5.391 0.108 RESID 54 (K): C 173.200 173.200 174.102 -0.902 RESID 54 (K): CA 53.495 53.495 55.223 -1.728 RESID 54 (K): CB 35.956 35.956 37.362 -1.406 RESID 54 (K): H 8.451 8.451 9.087 -0.636 RESID 55 (L): N 123.037 123.037 120.085 2.952 RESID 55 (L): HA 4.471 4.471 4.494 -0.023 RESID 55 (L): C 172.053 172.053 172.628 -0.575 RESID 55 (L): CA 55.386 55.386 54.336 1.050 RESID 55 (L): CB 45.813 45.813 45.597 0.216 RESID 55 (L): H 8.783 8.783 8.986 -0.203 RESID 56 (D): N 126.250 126.250 121.444 4.806 RESID 56 (D): HA 4.157 4.157 4.828 -0.671 RESID 56 (D): C 178.219 178.219 177.053 1.166 RESID 56 (D): CA 52.242 52.242 52.033 0.209 RESID 56 (D): CB 40.748 40.748 42.716 -1.968 RESID 56 (D): H 8.580 8.580 7.928 0.652 RESID 57 (V): N 123.015 123.015 117.425 5.590 RESID 57 (V): HA 3.416 3.416 4.087 -0.671 RESID 57 (V): C 175.672 175.672 175.952 -0.280 RESID 57 (V): CA 64.696 64.696 64.245 0.451 RESID 57 (V): CB 31.003 31.003 31.828 -0.825 RESID 57 (V): H 8.767 8.767 8.561 0.206 RESID 58 (D): N 118.536 118.536 118.848 -0.312 RESID 58 (D): HA 4.695 4.695 4.512 0.183 RESID 58 (D): C 177.541 177.541 178.162 -0.621 RESID 58 (D): CA 56.159 56.159 57.391 -1.232 RESID 58 (D): CB 40.470 40.470 41.173 -0.703 RESID 58 (D): H 8.653 8.653 8.100 0.553 RESID 59 (E): N 119.610 119.610 118.546 1.064 RESID 59 (E): HA 4.353 4.353 4.321 0.032 RESID 59 (E): C 177.106 177.106 177.382 -0.276 RESID 59 (E): CA 57.369 57.369 58.050 -0.680 RESID 59 (E): CB 31.700 31.700 31.034 0.666 RESID 59 (E): H 7.596 7.596 8.274 -0.678 RESID 60 (L): N 121.513 121.513 120.605 0.908 RESID 60 (L): HA 4.912 4.912 4.762 0.150 RESID 60 (L): C 177.050 177.050 176.726 0.324 RESID 60 (L): CA 52.364 52.364 52.961 -0.597 RESID 60 (L): CB 41.622 41.622 40.172 1.450 RESID 60 (L): H 7.689 7.689 8.242 -0.553 RESID 61 (G): N 111.170 111.170 110.059 1.111 RESID 61 (G): C 176.313 176.313 175.543 0.770 RESID 61 (G): CA 48.223 48.223 46.752 1.471 RESID 61 (G): H 8.218 8.218 8.563 -0.345 RESID 62 (D): N 119.711 119.711 120.839 -1.128 RESID 62 (D): HA 4.318 4.318 4.428 -0.110 RESID 62 (D): C 178.935 178.935 177.943 0.992 RESID 62 (D): CA 56.679 56.679 57.230 -0.550 RESID 62 (D): CB 39.263 39.263 40.298 -1.035 RESID 62 (D): H 9.141 9.141 8.670 0.471 RESID 63 (V): N 120.511 120.511 120.153 0.358 RESID 63 (V): HA 3.323 3.323 3.691 -0.368 RESID 63 (V): C 179.266 179.266 177.576 1.690 RESID 63 (V): CA 65.394 65.394 66.070 -0.676 RESID 63 (V): CB 31.292 31.292 31.597 -0.305 RESID 63 (V): H 7.275 7.275 7.699 -0.424 RESID 64 (A): N 122.711 122.711 121.171 1.540 RESID 64 (A): HA 3.790 3.790 3.905 -0.115 RESID 64 (A): C 178.540 178.540 179.855 -1.315 RESID 64 (A): CA 55.885 55.885 55.391 0.494 RESID 64 (A): CB 17.817 17.817 18.368 -0.551 RESID 64 (A): H 7.264 7.264 7.762 -0.498 RESID 65 (Q): N 117.988 117.988 116.503 1.485 RESID 65 (Q): HA 4.057 4.057 3.985 0.072 RESID 65 (Q): C 180.544 180.544 178.502 2.042 RESID 65 (Q): CA 59.009 59.009 58.150 0.859 RESID 65 (Q): CB 28.301 28.301 28.734 -0.433 RESID 65 (Q): H 8.344 8.344 8.177 0.167 RESID 66 (K): N 120.050 120.050 118.848 1.202 RESID 66 (K): HA 4.054 4.054 4.004 0.050 RESID 66 (K): C 176.954 176.954 176.988 -0.034 RESID 66 (K): CA 58.817 58.817 58.209 0.608 RESID 66 (K): CB 32.179 32.179 32.053 0.126 RESID 66 (K): H 7.971 7.971 7.664 0.307 RESID 67 (N): N 114.553 114.553 115.128 -0.575 RESID 67 (N): HA 4.776 4.776 4.513 0.263 RESID 67 (N): C 171.614 171.614 174.754 -3.140 RESID 67 (N): CA 54.080 54.080 53.016 1.064 RESID 67 (N): CB 40.109 40.109 39.166 0.943 RESID 67 (N): H 7.064 7.064 7.318 -0.254 RESID 68 (E): N 114.491 114.491 113.638 0.853 RESID 68 (E): HA 3.741 3.741 3.881 -0.140 RESID 68 (E): C 175.660 175.660 174.356 1.304 RESID 68 (E): CA 57.006 57.006 57.267 -0.261 RESID 68 (E): CB 26.972 26.972 27.713 -0.741 RESID 68 (E): H 7.755 7.755 7.839 -0.084 RESID 69 (V): N 120.375 120.375 120.089 0.286 RESID 69 (V): HA 3.904 3.904 4.335 -0.431 RESID 69 (V): C 175.415 175.415 174.840 0.575 RESID 69 (V): CA 62.870 62.870 61.069 1.801 RESID 69 (V): CB 30.914 30.914 32.117 -1.203 RESID 69 (V): H 7.787 7.787 7.930 -0.143 RESID 70 (S): N 121.558 121.558 123.270 -1.712 RESID 70 (S): HA 4.488 4.488 4.552 -0.064 RESID 70 (S): C 172.616 172.616 174.908 -2.292 RESID 70 (S): CA 57.728 57.728 58.240 -0.512 RESID 70 (S): CB 64.713 64.713 63.956 0.757 RESID 70 (S): H 8.565 8.565 8.653 -0.088 RESID 71 (A): N 125.848 125.848 125.887 -0.039 RESID 71 (A): HA 4.579 4.579 4.635 -0.056 RESID 71 (A): C 175.531 175.531 175.951 -0.420 RESID 71 (A): CA 51.492 51.492 51.634 -0.142 RESID 71 (A): CB 21.362 21.362 20.404 0.958 RESID 71 (A): H 7.861 7.861 8.165 -0.304 RESID 72 (M): N 118.991 118.991 116.664 2.327 RESID 72 (M): HA 4.879 4.879 4.904 -0.025 RESID 72 (M): CA 51.907 51.907 52.732 -0.825 RESID 72 (M): CB 35.595 35.595 33.932 1.663 RESID 72 (M): H 8.553 8.553 8.348 0.205 RESID 73 (P): HA 5.006 5.006 4.821 0.185 RESID 73 (P): C 176.015 176.015 175.998 0.017 RESID 73 (P): CA 63.029 63.029 62.509 0.520 RESID 73 (P): CB 34.365 34.365 33.264 1.101 RESID 74 (T): N 114.577 114.577 117.020 -2.443 RESID 74 (T): HA 5.013 5.013 5.086 -0.073 RESID 74 (T): C 171.538 171.538 173.304 -1.766 RESID 74 (T): CA 63.556 63.556 61.921 1.635 RESID 74 (T): CB 73.238 73.238 72.282 0.956 RESID 74 (T): H 7.772 7.772 9.048 -1.276 RESID 75 (L): N 131.086 131.086 126.529 4.557 RESID 75 (L): HA 5.486 5.486 5.345 0.141 RESID 75 (L): C 174.827 174.827 175.294 -0.467 RESID 75 (L): CA 53.322 53.322 54.151 -0.829 RESID 75 (L): CB 44.149 44.149 43.932 0.217 RESID 75 (L): H 9.517 9.517 9.370 0.147 RESID 76 (L): N 123.573 123.573 125.234 -1.661 RESID 76 (L): HA 4.903 4.903 4.820 0.083 RESID 76 (L): C 174.229 174.229 175.135 -0.906 RESID 76 (L): CA 53.487 53.487 53.865 -0.378 RESID 76 (L): CB 46.070 46.070 44.980 1.090 RESID 76 (L): H 9.214 9.214 9.173 0.041 RESID 77 (L): N 123.032 123.032 125.979 -2.947 RESID 77 (L): HA 5.248 5.248 5.549 -0.301 RESID 77 (L): C 174.961 174.961 175.794 -0.833 RESID 77 (L): CA 54.729 54.729 53.534 1.195 RESID 77 (L): CB 42.691 42.691 42.737 -0.046 RESID 77 (L): H 8.189 8.189 9.146 -0.957 RESID 78 (F): N 121.929 121.929 123.126 -1.197 RESID 78 (F): HA 5.397 5.397 4.883 0.514 RESID 78 (F): C 174.427 174.427 174.633 -0.206 RESID 78 (F): CA 56.381 56.381 56.928 -0.547 RESID 78 (F): CB 44.318 44.318 44.022 0.296 RESID 78 (F): H 9.748 9.748 9.299 0.449 RESID 79 (K): N 117.221 117.221 121.724 -4.503 RESID 79 (K): HA 4.813 4.813 4.796 0.017 RESID 79 (K): C 177.709 177.709 176.684 1.025 RESID 79 (K): CA 57.422 57.422 54.983 2.439 RESID 79 (K): CB 36.270 36.270 33.994 2.276 RESID 79 (K): H 8.741 8.741 9.001 -0.260 RESID 80 (N): N 125.563 125.563 125.214 0.349 RESID 80 (N): HA 4.305 4.305 4.479 -0.174 RESID 80 (N): C 175.395 175.395 175.708 -0.313 RESID 80 (N): CA 54.469 54.469 53.851 0.618 RESID 80 (N): CB 37.671 37.671 37.051 0.620 RESID 80 (N): H 8.890 8.890 8.998 -0.108 RESID 81 (G): N 102.976 102.976 103.654 -0.678 RESID 81 (G): C 173.223 173.223 173.991 -0.768 RESID 81 (G): CA 45.645 45.645 45.527 0.118 RESID 81 (G): H 8.640 8.640 8.634 0.006 RESID 82 (K): N 119.280 119.280 119.628 -0.348 RESID 82 (K): HA 4.723 4.723 4.658 0.065 RESID 82 (K): C 174.897 174.897 175.203 -0.306 RESID 82 (K): CA 54.355 54.355 54.184 0.171 RESID 82 (K): CB 35.327 35.327 35.713 -0.386 RESID 82 (K): H 7.583 7.583 7.580 0.003 RESID 83 (E): N 125.460 125.460 120.527 4.933 RESID 83 (E): HA 3.859 3.859 3.656 0.203 RESID 83 (E): C 177.249 177.249 177.168 0.081 RESID 83 (E): CA 56.959 56.959 57.300 -0.341 RESID 83 (E): CB 30.512 30.512 30.287 0.225 RESID 83 (E): H 8.818 8.818 8.683 0.135 RESID 84 (V): N 121.989 121.989 114.234 7.755 RESID 84 (V): HA 4.422 4.422 4.411 0.011 RESID 84 (V): C 175.625 175.625 175.196 0.429 RESID 84 (V): CA 61.083 61.083 61.953 -0.870 RESID 84 (V): CB 33.091 33.091 34.509 -1.418 RESID 84 (V): H 9.281 9.281 8.081 1.200 RESID 85 (A): N 121.284 121.284 122.628 -1.344 RESID 85 (A): HA 4.399 4.399 4.475 -0.076 RESID 85 (A): C 173.805 173.805 174.988 -1.183 RESID 85 (A): CA 52.656 52.656 52.363 0.293 RESID 85 (A): CB 21.987 21.987 21.207 0.780 RESID 85 (A): H 7.564 7.564 7.435 0.129 RESID 86 (K): N 119.558 119.558 121.478 -1.920 RESID 86 (K): HA 4.946 4.946 5.415 -0.469 RESID 86 (K): C 174.999 174.999 174.582 0.417 RESID 86 (K): CA 55.339 55.339 54.678 0.661 RESID 86 (K): CB 35.605 35.605 34.815 0.790 RESID 86 (K): H 8.000 8.000 8.194 -0.194 RESID 87 (V): N 126.118 126.118 123.376 2.742 RESID 87 (V): HA 4.703 4.703 4.437 0.266 RESID 87 (V): C 174.516 174.516 175.074 -0.558 RESID 87 (V): CA 61.379 61.379 61.472 -0.093 RESID 87 (V): CB 34.187 34.187 35.008 -0.821 RESID 87 (V): H 9.198 9.198 9.066 0.132 RESID 88 (V): N 128.549 128.549 122.517 6.032 RESID 88 (V): HA 4.454 4.454 4.596 -0.142 RESID 88 (V): C 176.142 176.142 175.331 0.811 RESID 88 (V): CA 61.982 61.982 60.407 1.575 RESID 88 (V): CB 32.641 32.641 30.349 2.292 RESID 88 (V): H 9.031 9.031 8.570 0.461 RESID 89 (G): N 114.516 114.516 108.429 6.087 RESID 89 (G): C 173.063 173.063 173.179 -0.116 RESID 89 (G): CA 43.506 43.506 45.011 -1.506 RESID 89 (G): H 8.379 8.379 7.432 0.947 RESID 90 (A): N 122.292 122.292 124.953 -2.661 RESID 90 (A): HA 4.195 4.195 4.157 0.038 RESID 90 (A): C 174.897 174.897 176.338 -1.441 RESID 90 (A): CA 50.439 50.439 52.503 -2.064 RESID 90 (A): CB 17.881 17.881 18.444 -0.563 RESID 90 (A): H 8.592 8.592 8.508 0.084 RESID 91 (N): N 120.220 120.220 126.006 -5.786 RESID 91 (N): HA 5.111 5.111 5.024 0.087 RESID 91 (N): CA 50.012 50.012 50.055 -0.043 RESID 91 (N): CB 38.978 38.978 39.762 -0.784 RESID 91 (N): H 7.386 7.386 8.327 -0.941 RESID 92 (P): HA 4.028 4.028 4.036 -0.008 RESID 92 (P): CA 62.097 62.097 66.404 -4.308 RESID 93 (A): HA 4.095 4.095 4.187 -0.092 RESID 93 (A): C 180.205 180.205 179.393 0.812 RESID 93 (A): CA 55.166 55.166 54.426 0.740 RESID 93 (A): CB 17.981 17.981 18.367 -0.386 RESID 94 (A): N 120.499 120.499 121.741 -1.242 RESID 94 (A): HA 4.061 4.061 4.185 -0.124 RESID 94 (A): C 180.917 180.917 180.145 0.772 RESID 94 (A): CA 54.260 54.260 54.798 -0.538 RESID 94 (A): CB 18.798 18.798 18.315 0.483 RESID 94 (A): H 7.223 7.223 8.319 -1.096 RESID 95 (I): N 119.397 119.397 118.870 0.527 RESID 95 (I): HA 3.352 3.352 3.768 -0.416 RESID 95 (I): C 176.217 176.217 177.959 -1.742 RESID 95 (I): CA 65.953 65.953 63.460 2.493 RESID 95 (I): CB 38.380 38.380 37.092 1.288 RESID 95 (I): H 7.772 7.772 8.763 -0.991 RESID 96 (K): N 118.919 118.919 119.412 -0.493 RESID 96 (K): HA 3.017 3.017 4.479 -1.462 RESID 96 (K): C 177.824 177.824 179.719 -1.895 RESID 96 (K): CA 60.626 60.626 59.149 1.477 RESID 96 (K): CB 32.165 32.165 32.278 -0.113 RESID 96 (K): H 8.112 8.112 7.939 0.173 RESID 97 (Q): N 115.480 115.480 118.853 -3.373 RESID 97 (Q): HA 3.852 3.852 4.181 -0.329 RESID 97 (Q): C 178.014 178.014 177.505 0.509 RESID 97 (Q): CA 58.583 58.583 58.170 0.413 RESID 97 (Q): CB 28.344 28.344 29.044 -0.700 RESID 97 (Q): H 7.686 7.686 8.118 -0.432 RESID 98 (A): N 120.911 120.911 123.661 -2.750 RESID 98 (A): HA 3.930 3.930 4.011 -0.081 RESID 98 (A): C 179.544 179.544 180.095 -0.551 RESID 98 (A): CA 54.749 54.749 55.148 -0.398 RESID 98 (A): CB 17.915 17.915 18.060 -0.145 RESID 98 (A): H 7.446 7.446 7.680 -0.234 RESID 99 (I): N 117.780 117.780 118.443 -0.663 RESID 99 (I): HA 3.047 3.047 3.918 -0.871 RESID 99 (I): C 177.087 177.087 178.130 -1.043 RESID 99 (I): CA 65.459 65.459 62.676 2.783 RESID 99 (I): CB 38.132 38.132 35.744 2.388 RESID 99 (I): H 7.735 7.735 8.315 -0.580 RESID 100 (A): N 119.516 119.516 121.049 -1.533 RESID 100 (A): C 180.431 180.431 178.230 2.201 RESID 100 (A): CA 55.245 55.245 53.837 1.408 RESID 100 (A): CB 18.293 18.293 18.209 0.084 RESID 100 (A): H 8.214 8.214 7.543 0.671 RESID 101 (A): N 115.674 115.674 121.567 -5.893 RESID 101 (A): HA 4.070 4.070 4.176 -0.106 RESID 101 (A): C 178.213 178.213 178.821 -0.608 RESID 101 (A): CA 53.884 53.884 53.462 0.423 RESID 101 (A): CB 19.043 19.043 19.608 -0.565 RESID 101 (A): H 7.619 7.619 8.276 -0.657 RESID 102 (N): N 115.986 115.986 114.986 1.000 RESID 102 (N): HA 4.784 4.784 4.649 0.135 RESID 102 (N): C 172.740 172.740 175.883 -3.143 RESID 102 (N): CA 54.300 54.300 53.103 1.197 RESID 102 (N): CB 42.889 42.889 38.985 3.904 RESID 102 (N): H 7.116 7.116 8.127 -1.011 N HA C CA CB H RESID 3 (T): 1.141 -0.141 -0.232 -0.591 -0.091 -0.617 RESID 4 (Q): 2.698 0.099 1.213 -0.812 0.166 0.379 RESID 5 (F): -1.781 0.274 0.669 1.334 -0.346 -0.336 RESID 6 (K): 2.038 0.050 0.737 -0.091 -0.648 1.300 RESID 7 (T): -1.649 -0.075 -0.222 -0.558 0.797 -0.267 RESID 8 (A): 1.909 -0.363 -0.254 0.049 -0.405 0.458 RESID 9 (S): -2.180 0.111 0.107 -0.732 -0.526 0.170 RESID 10 (E): -0.049 0.004 0.866 -0.453 2.163 -0.010 RESID 11 (F): 0.860 -0.259 -1.903 -0.257 -1.125 -0.543 RESID 12 (D): -0.759 -0.369 -0.077 -0.450 0.226 -0.656 RESID 13 (S): -4.200 -0.116 0.185 -0.346 0.206 -0.276 RESID 14 (A): 0.872 0.054 1.113 0.366 0.472 0.140 RESID 15 (I): -12.116 0.078 -1.846 1.597 1.538 -0.510 RESID 16 (A): 3.354 -0.199 0.123 -0.085 0.059 -0.891 RESID 17 (Q): -3.043 -0.055 ----- 1.038 3.634 -0.131 RESID 18 (D): 2.984 0.041 0.083 -0.319 0.113 0.023 RESID 19 (K): 3.385 -0.085 -1.827 0.763 -0.434 0.501 RESID 20 (L): -3.268 -0.050 -1.424 0.786 0.223 -0.158 RESID 21 (V): 0.597 -0.053 -0.356 -0.161 2.470 0.097 RESID 22 (V): 1.570 -0.195 -0.051 0.257 0.538 -0.232 RESID 23 (V): -2.391 -0.145 -1.034 1.616 1.671 0.415 RESID 24 (A): -1.129 0.136 -0.774 0.140 0.038 -0.535 RESID 25 (F): -2.500 -0.693 -0.152 2.034 -0.428 0.140 RESID 26 (Y): -1.021 0.420 -1.537 -0.314 2.453 0.499 RESID 27 (A): -1.074 -0.105 1.324 0.023 2.406 -1.455 RESID 28 (T): -0.794 -0.230 -0.389 0.483 0.153 1.333 RESID 29 (W): -3.591 -0.272 -0.198 -2.225 0.453 -0.952 RESID 30 (C): 1.284 -0.187 ----- -0.007 -2.190 -0.829 RESID 33 (C): ----- -0.150 0.846 1.814 0.936 ----- RESID 34 (K): 1.326 0.005 1.279 1.105 0.418 0.479 RESID 35 (M): -2.461 -0.068 0.803 -0.689 -1.443 -0.042 RESID 36 (I): -4.934 0.376 -0.604 -2.193 1.688 -0.059 RESID 37 (A): 1.467 0.121 ----- 0.240 -0.532 0.098 RESID 38 (P): ----- -0.103 1.393 0.398 -0.883 ----- RESID 39 (M): -1.462 -0.375 -0.616 -0.245 0.145 -0.830 RESID 40 (I): -1.785 -0.342 0.502 -1.111 -2.346 0.230 RESID 41 (E): -0.644 -0.077 2.248 0.648 -0.910 -0.163 RESID 42 (K): 1.410 -0.059 1.334 0.316 -1.381 -0.114 RESID 43 (F): 0.619 -0.765 1.185 0.527 -0.653 0.680 RESID 44 (S): 3.094 -1.411 0.110 1.128 -1.211 0.932 RESID 45 (E): -0.807 0.140 -0.024 -1.159 -0.032 -0.458 RESID 46 (Q): 1.670 -0.225 -1.284 -0.457 -1.022 0.135 RESID 47 (Y): 1.694 -0.116 ----- 1.844 -0.021 -0.024 RESID 48 (P): ----- 0.139 -0.363 0.193 -0.100 ----- RESID 49 (Q): 1.813 0.090 -0.799 -0.537 -0.271 1.086 RESID 50 (A): 4.580 0.394 -1.098 -0.582 0.845 0.575 RESID 51 (D): -1.068 0.686 -0.241 -1.333 1.803 -0.427 RESID 52 (F): 0.853 -0.085 0.633 1.176 2.465 1.621 RESID 53 (Y): -1.660 0.130 -0.268 -0.890 3.225 0.578 RESID 54 (K): -4.891 0.108 -0.902 -1.728 -1.406 -0.636 RESID 55 (L): 2.952 -0.023 -0.575 1.050 0.216 -0.203 RESID 56 (D): 4.806 -0.671 1.166 0.209 -1.968 0.652 RESID 57 (V): 5.590 -0.671 -0.280 0.451 -0.825 0.206 RESID 58 (D): -0.312 0.183 -0.621 -1.232 -0.703 0.553 RESID 59 (E): 1.064 0.032 -0.276 -0.680 0.666 -0.678 RESID 60 (L): 0.908 0.150 0.324 -0.597 1.450 -0.553 RESID 61 (G): 1.111 ----- 0.770 1.471 ----- -0.345 RESID 62 (D): -1.128 -0.110 0.992 -0.550 -1.035 0.471 RESID 63 (V): 0.358 -0.368 1.690 -0.676 -0.305 -0.424 RESID 64 (A): 1.540 -0.115 -1.315 0.494 -0.551 -0.498 RESID 65 (Q): 1.485 0.072 2.042 0.859 -0.433 0.167 RESID 66 (K): 1.202 0.050 -0.034 0.608 0.126 0.307 RESID 67 (N): -0.575 0.263 -3.140 1.064 0.943 -0.254 RESID 68 (E): 0.853 -0.140 1.304 -0.261 -0.741 -0.084 RESID 69 (V): 0.286 -0.431 0.575 1.801 -1.203 -0.143 RESID 70 (S): -1.712 -0.064 -2.292 -0.512 0.757 -0.088 RESID 71 (A): -0.039 -0.056 -0.420 -0.142 0.958 -0.304 RESID 72 (M): 2.327 -0.025 ----- -0.825 1.663 0.205 RESID 73 (P): ----- 0.185 0.017 0.520 1.101 ----- RESID 74 (T): -2.443 -0.073 -1.766 1.635 0.956 -1.276 RESID 75 (L): 4.557 0.141 -0.467 -0.829 0.217 0.147 RESID 76 (L): -1.661 0.083 -0.906 -0.378 1.090 0.041 RESID 77 (L): -2.947 -0.301 -0.833 1.195 -0.046 -0.957 RESID 78 (F): -1.197 0.514 -0.206 -0.547 0.296 0.449 RESID 79 (K): -4.503 0.017 1.025 2.439 2.276 -0.260 RESID 80 (N): 0.349 -0.174 -0.313 0.618 0.620 -0.108 RESID 81 (G): -0.678 ----- -0.768 0.118 ----- 0.006 RESID 82 (K): -0.348 0.065 -0.306 0.171 -0.386 0.003 RESID 83 (E): 4.933 0.203 0.081 -0.341 0.225 0.135 RESID 84 (V): 7.755 0.011 0.429 -0.870 -1.418 1.200 RESID 85 (A): -1.344 -0.076 -1.183 0.293 0.780 0.129 RESID 86 (K): -1.920 -0.469 0.417 0.661 0.790 -0.194 RESID 87 (V): 2.742 0.266 -0.558 -0.093 -0.821 0.132 RESID 88 (V): 6.032 -0.142 0.811 1.575 2.292 0.461 RESID 89 (G): 6.087 ----- -0.116 -1.506 ----- 0.947 RESID 90 (A): -2.661 0.038 -1.441 -2.064 -0.563 0.084 RESID 91 (N): -5.786 0.087 ----- -0.043 -0.784 -0.941 RESID 92 (P): ----- -0.008 ----- -4.308 ----- ----- RESID 93 (A): ----- -0.092 0.812 0.740 -0.386 ----- RESID 94 (A): -1.242 -0.124 0.772 -0.538 0.483 -1.096 RESID 95 (I): 0.527 -0.416 -1.742 2.493 1.288 -0.991 RESID 96 (K): -0.493 -1.462 -1.895 1.477 -0.113 0.173 RESID 97 (Q): -3.373 -0.329 0.509 0.413 -0.700 -0.432 RESID 98 (A): -2.750 -0.081 -0.551 -0.398 -0.145 -0.234 RESID 99 (I): -0.663 -0.871 -1.043 2.783 2.388 -0.580 RESID 100 (A): -1.533 ----- 2.201 1.408 0.084 0.671 RESID 101 (A): -5.893 -0.106 -0.608 0.423 -0.565 -0.657 RESID 102 (N): 1.000 0.135 -3.143 1.197 3.904 -1.011 DATA CS_STAT_INFO N RMS: 2.969 ppm Count: 93 Average Difference: 0.031 +/- 2.985 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 101 Average Difference: 0.082 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 92 Average Difference: 0.147 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 99 Average Difference: -0.115 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 95 Average Difference: -0.269 +/- 1.238 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 93 Average Difference: 0.055 +/- 0.596 ppm