For BMRB entry 19766: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.697 -0.357 RESID 2 (A): C 177.830 177.830 175.814 2.016 RESID 2 (A): CA 52.693 52.693 51.216 1.477 RESID 2 (A): CB 19.359 19.359 19.525 -0.166 RESID 3 (M): N 119.580 119.580 118.265 1.315 RESID 3 (M): HA 4.482 4.482 4.994 -0.512 RESID 3 (M): C 176.714 176.714 176.705 0.009 RESID 3 (M): CA 55.590 55.590 53.313 2.277 RESID 3 (M): CB 32.922 32.922 32.525 0.397 RESID 3 (M): H 8.451 8.451 7.714 0.737 RESID 4 (G): N 109.951 109.951 111.799 -1.848 RESID 4 (G): C 174.082 174.082 174.149 -0.067 RESID 4 (G): CA 45.466 45.466 44.607 0.859 RESID 4 (G): H 8.400 8.400 8.970 -0.570 RESID 5 (N): N 118.667 118.667 119.082 -0.415 RESID 5 (N): HA 4.684 4.684 4.506 0.178 RESID 5 (N): C 175.489 175.489 175.714 -0.225 RESID 5 (N): CA 53.501 53.501 54.390 -0.889 RESID 5 (N): CB 38.966 38.966 37.855 1.111 RESID 5 (N): H 8.378 8.378 8.156 0.222 RESID 6 (E): N 120.908 120.908 117.326 3.582 RESID 6 (E): HA 4.166 4.166 4.078 0.088 RESID 6 (E): C 176.336 176.336 175.286 1.050 RESID 6 (E): CA 57.269 57.269 57.864 -0.595 RESID 6 (E): CB 29.736 29.736 29.556 0.180 RESID 6 (E): H 8.620 8.620 8.224 0.396 RESID 7 (Y): N 120.339 120.339 116.874 3.465 RESID 7 (Y): HA 4.500 4.500 4.594 -0.094 RESID 7 (Y): C 175.808 175.808 174.169 1.639 RESID 7 (Y): CA 58.151 58.151 56.931 1.220 RESID 7 (Y): CB 38.194 38.194 41.507 -3.313 RESID 7 (Y): H 8.045 8.045 7.405 0.640 RESID 8 (K): N 121.700 121.700 119.906 1.794 RESID 8 (K): HA 4.150 4.150 4.448 -0.298 RESID 8 (K): C 175.868 175.868 175.091 0.777 RESID 8 (K): CA 56.562 56.562 55.799 0.763 RESID 8 (K): CB 33.158 33.158 32.387 0.771 RESID 8 (K): H 7.829 7.829 8.608 -0.779 RESID 9 (D): N 119.811 119.811 119.544 0.267 RESID 9 (D): HA 4.638 4.638 4.783 -0.145 RESID 9 (D): C 175.972 175.972 175.695 0.277 RESID 9 (D): CA 54.624 54.624 54.045 0.579 RESID 9 (D): CB 41.539 41.539 40.327 1.212 RESID 9 (D): H 8.137 8.137 8.265 -0.128 RESID 10 (N): N 119.794 119.794 120.579 -0.785 RESID 10 (N): HA 4.972 4.972 5.105 -0.133 RESID 10 (N): CA 52.845 52.845 52.429 0.416 RESID 10 (N): CB 38.759 38.759 36.688 2.071 RESID 10 (N): H 8.292 8.292 7.874 0.418 RESID 11 (A): HA 4.603 4.603 4.394 0.209 RESID 11 (A): CA 53.249 53.249 53.565 -0.316 RESID 11 (A): CB 19.188 19.188 19.561 -0.373 RESID 12 (Y): N 118.889 118.889 118.719 0.170 RESID 12 (Y): HA 5.144 5.144 5.132 0.012 RESID 12 (Y): C 177.773 177.773 176.113 1.660 RESID 12 (Y): CA 57.183 57.183 59.262 -2.079 RESID 12 (Y): CB 42.582 42.582 39.080 3.502 RESID 12 (Y): H 8.057 8.057 7.986 0.071 RESID 13 (I): N 112.765 112.765 118.138 -5.373 RESID 13 (I): HA 5.154 5.154 5.076 0.078 RESID 13 (I): C 174.312 174.312 174.689 -0.377 RESID 13 (I): CA 60.036 60.036 59.005 1.030 RESID 13 (I): CB 39.896 39.896 41.599 -1.703 RESID 13 (I): H 9.310 9.310 9.259 0.051 RESID 14 (Y): N 124.417 124.417 127.377 -2.960 RESID 14 (Y): HA 4.707 4.707 4.921 -0.214 RESID 14 (Y): C 173.058 173.058 173.813 -0.755 RESID 14 (Y): CA 56.212 56.212 57.673 -1.461 RESID 14 (Y): CB 40.219 40.219 39.485 0.734 RESID 14 (Y): H 9.252 9.252 9.184 0.068 RESID 15 (I): N 127.660 127.660 128.717 -1.057 RESID 15 (I): HA 4.265 4.265 5.059 -0.794 RESID 15 (I): C 173.705 173.705 174.754 -1.049 RESID 15 (I): CA 59.486 59.486 59.557 -0.071 RESID 15 (I): CB 40.002 40.002 38.457 1.545 RESID 15 (I): H 8.558 8.558 8.602 -0.044 RESID 16 (G): N 112.792 112.792 111.975 0.817 RESID 16 (G): C 173.110 173.110 173.119 -0.009 RESID 16 (G): CA 43.249 43.249 42.573 0.676 RESID 16 (G): H 9.516 9.516 8.574 0.942 RESID 17 (N): N 115.139 115.139 116.569 -1.430 RESID 17 (N): HA 4.396 4.396 4.119 0.277 RESID 17 (N): C 174.854 174.854 174.456 0.398 RESID 17 (N): CA 53.236 53.236 53.759 -0.523 RESID 17 (N): CB 37.933 37.933 37.921 0.012 RESID 17 (N): H 8.511 8.511 8.017 0.494 RESID 18 (L): N 114.660 114.660 117.995 -3.335 RESID 18 (L): HA 4.036 4.036 4.293 -0.257 RESID 18 (L): C 178.161 178.161 175.955 2.206 RESID 18 (L): CA 53.884 53.884 54.546 -0.662 RESID 18 (L): CB 42.562 42.562 43.228 -0.666 RESID 18 (L): H 7.839 7.839 7.408 0.431 RESID 19 (N): N 122.707 122.707 118.175 4.532 RESID 19 (N): HA 4.363 4.363 4.699 -0.336 RESID 19 (N): C 178.037 178.037 176.342 1.695 RESID 19 (N): CA 54.604 54.604 52.823 1.781 RESID 19 (N): CB 38.812 38.812 39.872 -1.060 RESID 19 (N): H 8.779 8.779 8.251 0.528 RESID 20 (R): N 128.724 128.724 121.922 6.802 RESID 20 (R): HA 3.853 3.853 4.083 -0.230 RESID 20 (R): C 175.612 175.612 176.635 -1.023 RESID 20 (R): CA 58.774 58.774 58.610 0.164 RESID 20 (R): CB 29.684 29.684 30.150 -0.466 RESID 20 (R): H 8.954 8.954 8.694 0.260 RESID 21 (E): N 117.609 117.609 115.024 2.585 RESID 21 (E): HA 4.273 4.273 4.187 0.086 RESID 21 (E): C 177.285 177.285 176.070 1.215 RESID 21 (E): CA 56.782 56.782 56.293 0.489 RESID 21 (E): CB 30.498 30.498 28.807 1.691 RESID 21 (E): H 9.092 9.092 8.317 0.775 RESID 22 (L): N 116.169 116.169 123.268 -7.099 RESID 22 (L): HA 4.556 4.556 4.465 0.091 RESID 22 (L): C 178.328 178.328 176.281 2.047 RESID 22 (L): CA 55.656 55.656 54.602 1.054 RESID 22 (L): CB 42.226 42.226 41.634 0.592 RESID 22 (L): H 7.208 7.208 7.303 -0.095 RESID 23 (T): N 113.733 113.733 118.734 -5.001 RESID 23 (T): HA 4.349 4.349 4.701 -0.352 RESID 23 (T): C 175.225 175.225 175.450 -0.225 RESID 23 (T): CA 59.960 59.960 59.662 0.298 RESID 23 (T): CB 72.172 72.172 71.019 1.153 RESID 23 (T): H 8.732 8.732 8.393 0.339 RESID 24 (E): N 119.838 119.838 122.231 -2.393 RESID 24 (E): HA 3.657 3.657 4.076 -0.419 RESID 24 (E): C 178.983 178.983 178.507 0.476 RESID 24 (E): CA 63.571 63.571 60.738 2.833 RESID 24 (E): CB 27.346 27.346 29.394 -2.048 RESID 24 (E): H 9.761 9.761 8.917 0.844 RESID 25 (G): N 104.462 104.462 105.851 -1.389 RESID 25 (G): C 175.139 175.139 175.543 -0.404 RESID 25 (G): CA 47.605 47.605 46.731 0.874 RESID 25 (G): H 8.486 8.486 7.958 0.528 RESID 26 (D): N 123.296 123.296 123.254 0.042 RESID 26 (D): HA 4.570 4.570 4.496 0.074 RESID 26 (D): C 178.135 178.135 178.210 -0.075 RESID 26 (D): CA 57.812 57.812 56.910 0.902 RESID 26 (D): CB 41.885 41.885 41.089 0.796 RESID 26 (D): H 7.960 7.960 7.633 0.327 RESID 27 (I): N 118.853 118.853 120.929 -2.076 RESID 27 (I): HA 3.607 3.607 3.776 -0.169 RESID 27 (I): C 178.424 178.424 178.306 0.118 RESID 27 (I): CA 65.741 65.741 65.146 0.595 RESID 27 (I): CB 37.712 37.712 37.929 -0.217 RESID 27 (I): H 8.159 8.159 7.817 0.342 RESID 28 (L): N 118.549 118.549 119.558 -1.009 RESID 28 (L): HA 3.904 3.904 3.943 -0.039 RESID 28 (L): C 180.057 180.057 179.282 0.775 RESID 28 (L): CA 58.531 58.531 58.435 0.096 RESID 28 (L): CB 41.945 41.945 41.201 0.744 RESID 28 (L): H 8.414 8.414 8.590 -0.176 RESID 29 (T): N 122.156 122.156 114.730 7.426 RESID 29 (T): HA 4.032 4.032 4.101 -0.069 RESID 29 (T): C 175.113 175.113 176.218 -1.105 RESID 29 (T): CA 66.754 66.754 66.147 0.607 RESID 29 (T): CB 68.490 68.490 68.820 -0.331 RESID 29 (T): H 8.715 8.715 7.822 0.893 RESID 30 (V): N 116.487 116.487 116.127 0.360 RESID 30 (V): HA 3.831 3.831 4.001 -0.170 RESID 30 (V): C 179.968 179.968 177.827 2.141 RESID 30 (V): CA 65.515 65.515 64.445 1.070 RESID 30 (V): CB 33.044 33.044 31.259 1.785 RESID 30 (V): H 7.713 7.713 7.813 -0.100 RESID 31 (F): N 113.658 113.658 120.148 -6.490 RESID 31 (F): HA 3.867 3.867 4.727 -0.860 RESID 31 (F): C 179.577 179.577 178.421 1.156 RESID 31 (F): CA 62.403 62.403 60.902 1.501 RESID 31 (F): CB 37.313 37.313 39.311 -1.998 RESID 31 (F): H 8.876 8.876 8.820 0.056 RESID 32 (S): N 118.635 118.635 115.494 3.141 RESID 32 (S): HA 5.381 5.381 4.695 0.686 RESID 32 (S): C 172.662 172.662 176.806 -4.144 RESID 32 (S): CA 61.338 61.338 61.092 0.246 RESID 32 (S): CB 63.875 63.875 62.562 1.312 RESID 32 (S): H 8.106 8.106 8.598 -0.492 RESID 33 (E): N 121.234 121.234 122.967 -1.733 RESID 33 (E): HA 2.157 2.157 4.127 -1.970 RESID 33 (E): C 174.223 174.223 177.170 -2.947 RESID 33 (E): CA 59.640 59.640 58.268 1.372 RESID 33 (E): CB 27.831 27.831 29.607 -1.776 RESID 33 (E): H 6.964 6.964 7.808 -0.844 RESID 34 (Y): N 107.930 107.930 117.241 -9.311 RESID 34 (Y): HA 4.153 4.153 4.575 -0.422 RESID 34 (Y): C 173.208 173.208 174.932 -1.724 RESID 34 (Y): CA 57.329 57.329 57.616 -0.287 RESID 34 (Y): CB 38.878 38.878 39.185 -0.307 RESID 34 (Y): H 6.229 6.229 7.770 -1.541 RESID 35 (G): N 103.542 103.542 104.510 -0.968 RESID 35 (G): C 170.379 170.379 172.199 -1.820 RESID 35 (G): CA 44.679 44.679 44.771 -0.092 RESID 35 (G): H 7.257 7.257 7.470 -0.213 RESID 36 (V): N 120.446 120.446 120.400 0.046 RESID 36 (V): HA 4.504 4.504 4.584 -0.080 RESID 36 (V): CA 59.715 59.715 59.027 0.688 RESID 36 (V): CB 34.031 34.031 33.192 0.839 RESID 36 (V): H 8.438 8.438 8.507 -0.069 RESID 37 (P): HA 4.703 4.703 4.480 0.223 RESID 37 (P): CA 62.374 62.374 62.469 -0.095 RESID 37 (P): CB 32.071 32.071 31.434 0.637 RESID 38 (V): N 113.929 113.929 117.833 -3.904 RESID 38 (V): HA 4.482 4.482 4.223 0.259 RESID 38 (V): CA 60.454 60.454 61.963 -1.509 RESID 38 (V): CB 32.504 32.504 32.744 -0.240 RESID 38 (V): H 8.966 8.966 8.547 0.419 RESID 39 (D): N 118.213 118.213 119.072 -0.859 RESID 39 (D): HA 4.675 4.675 4.896 -0.221 RESID 39 (D): C 174.637 174.637 173.480 1.157 RESID 39 (D): CA 54.688 54.688 53.781 0.907 RESID 39 (D): CB 43.807 43.807 45.008 -1.200 RESID 39 (D): H 7.500 7.500 7.657 -0.157 RESID 40 (V): N 121.576 121.576 122.225 -0.649 RESID 40 (V): HA 4.991 4.991 5.025 -0.034 RESID 40 (V): C 170.562 170.562 173.203 -2.641 RESID 40 (V): CA 60.358 60.358 60.088 0.270 RESID 40 (V): CB 34.219 34.219 34.697 -0.478 RESID 40 (V): H 7.657 7.657 8.598 -0.941 RESID 41 (I): N 125.384 125.384 122.484 2.900 RESID 41 (I): HA 4.818 4.818 4.601 0.217 RESID 41 (I): C 175.425 175.425 172.756 2.669 RESID 41 (I): CA 61.490 61.490 59.181 2.309 RESID 41 (I): CB 42.556 42.556 41.260 1.296 RESID 41 (I): H 8.901 8.901 9.008 -0.107 RESID 42 (L): N 128.888 128.888 126.579 2.309 RESID 42 (L): HA 4.461 4.461 4.764 -0.303 RESID 42 (L): C 174.934 174.934 175.371 -0.437 RESID 42 (L): CA 53.377 53.377 53.117 0.260 RESID 42 (L): CB 43.539 43.539 43.437 0.103 RESID 42 (L): H 8.344 8.344 9.062 -0.718 RESID 43 (S): N 122.818 122.818 121.853 0.965 RESID 43 (S): HA 3.876 3.876 4.451 -0.575 RESID 43 (S): C 173.869 173.869 173.394 0.475 RESID 43 (S): CA 59.688 59.688 58.347 1.341 RESID 43 (S): CB 62.673 62.673 62.718 -0.045 RESID 43 (S): H 8.362 8.362 8.724 -0.362 RESID 44 (R): N 128.045 128.045 125.502 2.543 RESID 44 (R): HA 4.829 4.829 5.015 -0.186 RESID 44 (R): C 175.031 175.031 174.882 0.149 RESID 44 (R): CA 54.062 54.062 53.546 0.516 RESID 44 (R): CB 34.298 34.298 33.550 0.748 RESID 44 (R): H 8.079 8.079 7.680 0.399 RESID 45 (D): N 123.491 123.491 121.576 1.915 RESID 45 (D): HA 4.237 4.237 4.437 -0.200 RESID 45 (D): C 177.487 177.487 177.020 0.467 RESID 45 (D): CA 54.917 54.917 54.494 0.423 RESID 45 (D): CB 43.611 43.611 42.925 0.686 RESID 45 (D): H 8.663 8.663 8.655 0.008 RESID 46 (E): N 125.446 125.446 125.340 0.106 RESID 46 (E): HA 3.907 3.907 4.061 -0.154 RESID 46 (E): C 175.655 175.655 176.626 -0.971 RESID 46 (E): CA 58.873 58.873 58.508 0.365 RESID 46 (E): CB 29.654 29.654 29.867 -0.213 RESID 46 (E): H 9.007 9.007 8.673 0.334 RESID 47 (N): N 115.343 115.343 117.289 -1.946 RESID 47 (N): HA 4.884 4.884 4.636 0.248 RESID 47 (N): C 176.665 176.665 177.188 -0.523 RESID 47 (N): CA 54.939 54.939 54.919 0.020 RESID 47 (N): CB 40.230 40.230 39.517 0.713 RESID 47 (N): H 8.947 8.947 8.560 0.386 RESID 48 (T): N 107.604 107.604 113.361 -5.757 RESID 48 (T): HA 4.468 4.468 4.396 0.072 RESID 48 (T): C 176.465 176.465 175.537 0.928 RESID 48 (T): CA 61.555 61.555 62.888 -1.333 RESID 48 (T): CB 71.342 71.342 69.934 1.408 RESID 48 (T): H 8.450 8.450 8.568 -0.118 RESID 49 (G): N 111.809 111.809 109.590 2.219 RESID 49 (G): C 173.193 173.193 172.723 0.470 RESID 49 (G): CA 45.723 45.723 45.394 0.329 RESID 49 (G): H 8.632 8.632 7.837 0.795 RESID 50 (E): N 120.089 120.089 117.583 2.506 RESID 50 (E): HA 4.133 4.133 4.491 -0.358 RESID 50 (E): C 176.586 176.586 176.384 0.202 RESID 50 (E): CA 56.532 56.532 53.788 2.744 RESID 50 (E): CB 31.084 31.084 31.113 -0.029 RESID 50 (E): H 7.825 7.825 7.920 -0.095 RESID 51 (S): N 115.686 115.686 119.423 -3.737 RESID 51 (S): HA 4.273 4.273 4.305 -0.032 RESID 51 (S): C 176.516 176.516 175.161 1.355 RESID 51 (S): CA 58.415 58.415 59.737 -1.322 RESID 51 (S): CB 64.668 64.668 63.241 1.427 RESID 51 (S): H 8.871 8.871 8.946 -0.075 RESID 52 (Q): N 123.284 123.284 122.227 1.057 RESID 52 (Q): HA 4.491 4.491 4.378 0.113 RESID 52 (Q): C 177.471 177.471 176.817 0.654 RESID 52 (Q): CA 55.147 55.147 56.090 -0.943 RESID 52 (Q): CB 29.880 29.880 29.598 0.282 RESID 52 (Q): H 9.103 9.103 8.810 0.293 RESID 53 (G): N 105.865 105.865 107.449 -1.584 RESID 53 (G): C 172.010 172.010 172.719 -0.709 RESID 53 (G): CA 46.645 46.645 45.104 1.541 RESID 53 (G): H 8.888 8.888 8.068 0.820 RESID 54 (F): N 112.097 112.097 118.700 -6.603 RESID 54 (F): HA 5.346 5.346 5.371 -0.025 RESID 54 (F): C 171.548 171.548 173.353 -1.805 RESID 54 (F): CA 55.671 55.671 55.964 -0.293 RESID 54 (F): CB 40.680 40.680 43.042 -2.362 RESID 54 (F): H 6.879 6.879 7.187 -0.308 RESID 55 (A): N 122.332 122.332 121.372 0.960 RESID 55 (A): HA 5.123 5.123 4.866 0.257 RESID 55 (A): C 173.074 173.074 174.563 -1.489 RESID 55 (A): CA 49.529 49.529 50.825 -1.296 RESID 55 (A): CB 25.739 25.739 22.697 3.042 RESID 55 (A): H 9.051 9.051 8.827 0.224 RESID 56 (Y): N 115.022 115.022 117.280 -2.258 RESID 56 (Y): HA 5.674 5.674 5.825 -0.151 RESID 56 (Y): C 175.292 175.292 174.281 1.011 RESID 56 (Y): CA 55.581 55.581 56.475 -0.894 RESID 56 (Y): CB 42.347 42.347 42.182 0.165 RESID 56 (Y): H 9.007 9.007 9.181 -0.174 RESID 57 (L): N 122.695 122.695 123.207 -0.512 RESID 57 (L): HA 4.759 4.759 4.973 -0.214 RESID 57 (L): C 172.173 172.173 174.264 -2.091 RESID 57 (L): CA 54.816 54.816 53.561 1.255 RESID 57 (L): CB 46.906 46.906 46.031 0.875 RESID 57 (L): H 8.648 8.648 9.054 -0.406 RESID 58 (K): N 125.954 125.954 124.251 1.703 RESID 58 (K): HA 4.465 4.465 5.153 -0.688 RESID 58 (K): C 174.900 174.900 175.121 -0.221 RESID 58 (K): CA 54.623 54.623 54.355 0.268 RESID 58 (K): CB 36.546 36.546 35.403 1.143 RESID 58 (K): H 7.948 7.948 8.798 -0.850 RESID 59 (Y): N 126.396 126.396 126.080 0.316 RESID 59 (Y): HA 5.100 5.100 4.536 0.564 RESID 59 (Y): CA 57.974 57.974 59.275 -1.301 RESID 59 (Y): CB 42.498 42.498 39.384 3.114 RESID 59 (Y): H 9.007 9.007 8.312 0.695 RESID 60 (E): N 120.848 120.848 121.105 -0.257 RESID 60 (E): HA 3.873 3.873 4.059 -0.186 RESID 60 (E): C 175.081 175.081 176.384 -1.303 RESID 60 (E): CA 59.053 59.053 58.827 0.226 RESID 60 (E): CB 30.867 30.867 30.426 0.441 RESID 60 (E): H 8.973 8.973 8.767 0.206 RESID 61 (D): N 117.604 117.604 117.599 0.005 RESID 61 (D): HA 4.866 4.866 4.811 0.055 RESID 61 (D): C 176.598 176.598 176.189 0.409 RESID 61 (D): CA 51.112 51.112 52.876 -1.764 RESID 61 (D): CB 43.424 43.424 42.663 0.761 RESID 61 (D): H 8.017 8.017 8.139 -0.122 RESID 62 (Q): N 126.427 126.427 126.933 -0.506 RESID 62 (Q): HA 4.270 4.270 4.184 0.086 RESID 62 (Q): C 178.514 178.514 177.228 1.286 RESID 62 (Q): CA 58.505 58.505 58.600 -0.095 RESID 62 (Q): CB 27.973 27.973 28.979 -1.006 RESID 62 (Q): H 9.007 9.007 8.949 0.058 RESID 63 (R): N 121.369 121.369 119.100 2.269 RESID 63 (R): HA 3.720 3.720 4.132 -0.412 RESID 63 (R): C 178.566 178.566 178.680 -0.114 RESID 63 (R): CA 59.082 59.082 59.232 -0.150 RESID 63 (R): H 9.013 9.013 7.777 1.236 RESID 64 (S): N 115.216 115.216 115.785 -0.569 RESID 64 (S): HA 3.746 3.746 4.318 -0.572 RESID 64 (S): C 175.695 175.695 175.883 -0.188 RESID 64 (S): CA 63.651 63.651 61.510 2.141 RESID 64 (S): H 8.207 8.207 8.124 0.083 RESID 65 (T): N 111.402 111.402 120.197 -8.795 RESID 65 (T): HA 3.785 3.785 3.895 -0.110 RESID 65 (T): C 175.556 175.556 176.262 -0.706 RESID 65 (T): CA 66.178 66.178 67.417 -1.239 RESID 65 (T): CB 68.414 68.414 68.703 -0.289 RESID 65 (T): H 7.640 7.640 7.427 0.213 RESID 66 (I): N 122.905 122.905 121.608 1.297 RESID 66 (I): HA 3.702 3.702 3.884 -0.182 RESID 66 (I): C 177.292 177.292 177.823 -0.531 RESID 66 (I): CA 64.254 64.254 65.189 -0.935 RESID 66 (I): CB 38.399 38.399 37.758 0.641 RESID 66 (I): H 6.702 6.702 7.968 -1.266 RESID 67 (L): N 114.425 114.425 120.821 -6.396 RESID 67 (L): HA 3.730 3.730 4.038 -0.308 RESID 67 (L): C 179.641 179.641 177.792 1.849 RESID 67 (L): CA 57.587 57.587 57.595 -0.008 RESID 67 (L): CB 41.682 41.682 41.522 0.160 RESID 67 (L): H 6.975 6.975 7.718 -0.743 RESID 68 (A): N 120.639 120.639 121.884 -1.245 RESID 68 (A): HA 3.435 3.435 3.330 0.105 RESID 68 (A): C 179.087 179.087 179.820 -0.733 RESID 68 (A): CA 55.736 55.736 54.796 0.940 RESID 68 (A): CB 19.013 19.013 18.172 0.841 RESID 68 (A): H 8.225 8.225 7.699 0.526 RESID 69 (V): N 118.866 118.866 117.523 1.343 RESID 69 (V): HA 3.239 3.239 3.599 -0.360 RESID 69 (V): C 178.798 178.798 177.289 1.509 RESID 69 (V): CA 67.025 67.025 66.361 0.664 RESID 69 (V): CB 31.837 31.837 31.696 0.141 RESID 69 (V): H 8.162 8.162 7.885 0.277 RESID 70 (D): N 117.230 117.230 117.525 -0.295 RESID 70 (D): HA 4.054 4.054 4.545 -0.491 RESID 70 (D): C 178.297 178.297 178.231 0.066 RESID 70 (D): CA 57.269 57.269 56.555 0.714 RESID 70 (D): CB 39.622 39.622 41.667 -2.045 RESID 70 (D): H 8.262 8.262 7.692 0.570 RESID 71 (N): N 111.214 111.214 117.012 -5.798 RESID 71 (N): HA 4.863 4.863 4.712 0.151 RESID 71 (N): C 176.614 176.614 176.529 0.085 RESID 71 (N): CA 55.601 55.601 54.270 1.331 RESID 71 (N): CB 41.600 41.600 39.199 2.401 RESID 71 (N): H 7.541 7.541 8.256 -0.715 RESID 72 (L): N 116.127 116.127 119.564 -3.437 RESID 72 (L): HA 4.649 4.649 4.287 0.362 RESID 72 (L): C 177.465 177.465 175.356 2.109 RESID 72 (L): CA 54.351 54.351 53.593 0.758 RESID 72 (L): CB 42.548 42.548 41.939 0.609 RESID 72 (L): H 8.323 8.323 7.208 1.115 RESID 73 (N): N 118.792 118.792 117.410 1.382 RESID 73 (N): HA 4.411 4.411 4.526 -0.115 RESID 73 (N): C 177.085 177.085 176.139 0.946 RESID 73 (N): CA 56.554 56.554 54.462 2.092 RESID 73 (N): CB 39.458 39.458 38.868 0.590 RESID 73 (N): H 6.965 6.965 7.173 -0.208 RESID 74 (G): N 115.779 115.779 114.248 1.531 RESID 74 (G): C 172.848 172.848 173.884 -1.036 RESID 74 (G): CA 45.758 45.758 44.944 0.814 RESID 74 (G): H 9.389 9.389 8.327 1.062 RESID 75 (F): N 123.194 123.194 122.751 0.443 RESID 75 (F): HA 4.287 4.287 4.416 -0.129 RESID 75 (F): C 174.778 174.778 174.215 0.563 RESID 75 (F): CA 58.873 58.873 58.028 0.845 RESID 75 (F): CB 41.602 41.602 40.363 1.239 RESID 75 (F): H 8.133 8.133 7.583 0.550 RESID 76 (K): N 127.364 127.364 128.046 -0.682 RESID 76 (K): HA 4.671 4.671 4.453 0.218 RESID 76 (K): C 175.286 175.286 175.625 -0.339 RESID 76 (K): CA 56.252 56.252 55.605 0.647 RESID 76 (K): CB 33.201 33.201 32.529 0.672 RESID 76 (K): H 7.596 7.596 7.997 -0.401 RESID 77 (I): N 120.094 120.094 127.828 -7.734 RESID 77 (I): HA 4.358 4.358 4.235 0.123 RESID 77 (I): C 177.519 177.519 175.719 1.800 RESID 77 (I): CA 60.503 60.503 60.905 -0.402 RESID 77 (I): CB 40.636 40.636 39.041 1.595 RESID 77 (I): H 8.004 8.004 9.028 -1.024 RESID 78 (G): N 119.932 119.932 116.063 3.869 RESID 78 (G): C 175.944 175.944 175.290 0.654 RESID 78 (G): CA 47.219 47.219 44.936 2.283 RESID 78 (G): H 10.183 10.183 8.970 1.213 RESID 79 (G): N 104.505 104.505 104.967 -0.462 RESID 79 (G): C 173.347 173.347 173.821 -0.474 RESID 79 (G): CA 45.092 45.092 44.900 0.192 RESID 79 (G): H 8.892 8.892 8.445 0.447 RESID 80 (R): N 119.144 119.144 119.345 -0.201 RESID 80 (R): HA 4.666 4.666 4.697 -0.031 RESID 80 (R): C 174.693 174.693 173.981 0.712 RESID 80 (R): CA 54.678 54.678 54.318 0.360 RESID 80 (R): CB 33.407 33.407 32.757 0.650 RESID 80 (R): H 7.281 7.281 7.395 -0.114 RESID 81 (A): N 126.229 126.229 123.706 2.523 RESID 81 (A): HA 4.201 4.201 5.127 -0.926 RESID 81 (A): C 176.967 176.967 177.038 -0.071 RESID 81 (A): CA 51.129 51.129 50.594 0.535 RESID 81 (A): CB 19.200 19.200 20.710 -1.510 RESID 81 (A): H 8.673 8.673 8.274 0.399 RESID 82 (L): N 125.471 125.471 117.775 7.696 RESID 82 (L): HA 4.424 4.424 4.946 -0.522 RESID 82 (L): C 177.436 177.436 176.022 1.414 RESID 82 (L): CA 56.150 56.150 54.033 2.117 RESID 82 (L): CB 43.273 43.273 42.938 0.335 RESID 82 (L): H 8.702 8.702 8.284 0.418 RESID 83 (K): N 123.609 123.609 121.540 2.069 RESID 83 (K): HA 5.005 5.005 5.221 -0.216 RESID 83 (K): C 174.759 174.759 175.405 -0.646 RESID 83 (K): CA 54.785 54.785 54.192 0.593 RESID 83 (K): CB 34.446 34.446 35.222 -0.776 RESID 83 (K): H 7.853 7.853 8.609 -0.756 RESID 84 (I): N 125.547 125.547 127.924 -2.377 RESID 84 (I): HA 5.699 5.699 5.695 0.004 RESID 84 (I): C 174.989 174.989 175.578 -0.589 RESID 84 (I): CA 58.419 58.419 60.031 -1.612 RESID 84 (I): CB 40.367 40.367 40.568 -0.201 RESID 84 (I): H 8.719 8.719 9.028 -0.309 RESID 85 (D): N 124.650 124.650 124.915 -0.265 RESID 85 (D): HA 5.004 5.004 4.979 0.025 RESID 85 (D): C 175.302 175.302 174.442 0.860 RESID 85 (D): CA 52.481 52.481 51.879 0.602 RESID 85 (D): CB 45.469 45.469 44.642 0.827 RESID 85 (D): H 8.826 8.826 8.706 0.120 RESID 86 (H): N 121.936 121.936 120.821 1.115 RESID 86 (H): HA 4.703 4.703 5.091 -0.388 RESID 86 (H): C 175.216 175.216 175.471 -0.255 RESID 86 (H): CA 57.944 57.944 56.395 1.548 RESID 86 (H): CB 31.480 31.480 29.386 2.094 RESID 86 (H): H 8.909 8.909 8.830 0.079 RESID 87 (T): N 116.612 116.612 117.485 -0.873 RESID 87 (T): HA 4.688 4.688 4.738 -0.050 RESID 87 (T): CA 61.030 61.030 60.452 0.578 RESID 87 (T): CB 69.903 69.903 70.725 -0.822 RESID 87 (T): H 8.521 8.521 8.042 0.479 RESID 88 (F): N 123.233 123.233 122.488 0.745 RESID 88 (F): HA 5.294 5.294 4.792 0.502 RESID 88 (F): C 176.452 176.452 173.118 3.334 RESID 88 (F): CA 55.933 55.933 57.431 -1.498 RESID 88 (F): CB 41.113 41.113 42.491 -1.378 RESID 88 (F): H 8.145 8.145 8.422 -0.277 RESID 89 (Y): N 122.872 122.872 123.586 -0.714 RESID 89 (Y): HA 4.074 4.074 4.808 -0.734 RESID 89 (Y): C 173.089 173.089 173.788 -0.699 RESID 89 (Y): CA 57.529 57.529 55.750 1.779 RESID 89 (Y): CB 39.808 39.808 40.035 -0.228 RESID 89 (Y): H 8.242 8.242 7.590 0.652 RESID 90 (R): N 128.867 128.867 122.658 6.209 RESID 90 (R): HA 4.429 4.429 4.150 0.279 RESID 90 (R): CA 51.568 51.568 53.317 -1.749 RESID 90 (R): CB 30.994 30.994 29.481 1.513 RESID 90 (R): H 7.018 7.018 8.482 -1.464 RESID 91 (P): HA 4.190 4.190 3.707 0.483 RESID 91 (P): C 176.284 176.284 176.203 0.081 RESID 91 (P): CA 62.489 62.489 62.112 0.377 RESID 91 (P): CB 33.047 33.047 31.646 1.401 RESID 92 (K): N 119.987 119.987 123.352 -3.365 RESID 92 (K): HA 4.682 4.682 4.149 0.533 RESID 92 (K): CA 54.687 54.687 56.246 -1.559 RESID 92 (K): CB 35.059 35.059 33.265 1.794 RESID 92 (K): H 8.672 8.672 8.224 0.448 RESID 93 (R): HA 4.174 4.174 4.111 0.063 RESID 93 (R): C 178.848 178.848 178.745 0.103 RESID 93 (R): CA 59.192 59.192 58.591 0.601 RESID 93 (R): CB 29.796 29.796 29.684 0.112 RESID 94 (S): N 112.252 112.252 114.253 -2.001 RESID 94 (S): HA 4.266 4.266 4.297 -0.031 RESID 94 (S): C 175.827 175.827 175.217 0.610 RESID 94 (S): CA 60.087 60.087 60.892 -0.805 RESID 94 (S): CB 62.266 62.266 63.011 -0.745 RESID 94 (S): H 8.353 8.353 8.331 0.022 RESID 95 (L): N 122.261 122.261 120.120 2.141 RESID 95 (L): HA 4.665 4.665 4.762 -0.097 RESID 95 (L): C 175.444 175.444 177.507 -2.063 RESID 95 (L): CA 54.104 54.104 53.896 0.208 RESID 95 (L): CB 41.912 41.912 41.250 0.662 RESID 95 (L): H 7.229 7.229 7.937 -0.708 RESID 96 (Q): N 118.873 118.873 120.784 -1.911 RESID 96 (Q): HA 4.093 4.093 4.058 0.035 RESID 96 (Q): C 177.668 177.668 177.458 0.210 RESID 96 (Q): CA 60.710 60.710 59.017 1.693 RESID 96 (Q): CB 28.981 28.981 28.357 0.624 RESID 96 (Q): H 7.390 7.390 7.556 -0.166 RESID 97 (K): N 116.416 116.416 119.333 -2.917 RESID 97 (K): HA 4.117 4.117 4.095 0.022 RESID 97 (K): C 179.237 179.237 179.199 0.038 RESID 97 (K): CA 59.393 59.393 58.246 1.147 RESID 97 (K): CB 31.516 31.516 31.562 -0.046 RESID 97 (K): H 8.595 8.595 8.249 0.346 RESID 98 (Y): N 123.922 123.922 121.777 2.145 RESID 98 (Y): HA 4.137 4.137 4.165 -0.028 RESID 98 (Y): C 177.309 177.309 177.351 -0.042 RESID 98 (Y): CA 62.229 62.229 62.200 0.029 RESID 98 (Y): CB 37.290 37.290 38.021 -0.731 RESID 98 (Y): H 7.558 7.558 8.258 -0.700 RESID 99 (Y): N 118.047 118.047 117.669 0.378 RESID 99 (Y): HA 5.108 5.108 3.908 1.200 RESID 99 (Y): CA 57.898 57.898 61.402 -3.504 RESID 99 (Y): CB 37.222 37.222 38.305 -1.083 RESID 99 (Y): H 8.624 8.624 7.601 1.023 RESID 100 (E): N 118.804 118.804 117.992 0.812 RESID 100 (E): HA 4.066 4.066 3.963 0.103 RESID 100 (E): C 178.595 178.595 178.322 0.273 RESID 100 (E): CA 59.485 59.485 59.188 0.297 RESID 100 (E): CB 29.795 29.795 29.137 0.658 RESID 100 (E): H 8.348 8.348 8.632 -0.284 RESID 101 (A): N 123.315 123.315 122.328 0.987 RESID 101 (A): HA 4.295 4.295 4.061 0.234 RESID 101 (A): C 181.438 181.438 179.610 1.828 RESID 101 (A): CA 54.858 54.858 54.871 -0.013 RESID 101 (A): CB 18.677 18.677 18.469 0.208 RESID 101 (A): H 7.963 7.963 7.835 0.128 RESID 102 (V): N 120.092 120.092 118.506 1.586 RESID 102 (V): HA 3.777 3.777 3.571 0.206 RESID 102 (V): C 176.958 176.958 178.360 -1.402 RESID 102 (V): CA 67.405 67.405 65.839 1.566 RESID 102 (V): CB 31.836 31.836 31.073 0.763 RESID 102 (V): H 8.321 8.321 7.521 0.800 RESID 103 (K): N 120.226 120.226 119.098 1.128 RESID 103 (K): HA 3.926 3.926 3.973 -0.047 RESID 103 (K): C 178.354 178.354 178.486 -0.132 RESID 103 (K): CA 59.683 59.683 59.542 0.141 RESID 103 (K): CB 32.176 32.176 31.836 0.340 RESID 103 (K): H 8.266 8.266 7.911 0.355 RESID 104 (E): N 116.521 116.521 119.946 -3.425 RESID 104 (E): HA 3.961 3.961 4.005 -0.044 RESID 104 (E): C 178.628 178.628 179.161 -0.533 RESID 104 (E): CA 59.110 59.110 59.557 -0.447 RESID 104 (E): CB 29.725 29.725 29.049 0.676 RESID 104 (E): H 8.027 8.027 8.179 -0.152 RESID 105 (E): N 118.569 118.569 117.022 1.547 RESID 105 (E): HA 3.900 3.900 4.165 -0.265 RESID 105 (E): C 178.399 178.399 178.449 -0.050 RESID 105 (E): CA 58.265 58.265 57.950 0.315 RESID 105 (E): CB 29.773 29.773 29.276 0.497 RESID 105 (E): H 7.225 7.225 7.846 -0.621 RESID 106 (L): N 116.938 116.938 118.551 -1.613 RESID 106 (L): HA 4.033 4.033 4.319 -0.286 RESID 106 (L): C 179.770 179.770 178.799 0.971 RESID 106 (L): CA 56.925 56.925 56.529 0.396 RESID 106 (L): CB 40.285 40.285 42.375 -2.090 RESID 106 (L): H 8.273 8.273 7.352 0.921 RESID 107 (D): N 119.855 119.855 120.031 -0.176 RESID 107 (D): HA 4.548 4.548 4.322 0.226 RESID 107 (D): C 177.891 177.891 178.207 -0.316 RESID 107 (D): CA 55.933 55.933 57.531 -1.598 RESID 107 (D): CB 40.714 40.714 40.836 -0.122 RESID 107 (D): H 8.286 8.286 8.864 -0.578 RESID 108 (R): N 118.853 118.853 118.036 0.817 RESID 108 (R): HA 4.081 4.081 3.926 0.155 RESID 108 (R): C 177.325 177.325 178.366 -1.041 RESID 108 (R): CA 58.009 58.009 58.791 -0.783 RESID 108 (R): CB 30.404 30.404 29.729 0.675 RESID 108 (R): H 7.406 7.406 7.754 -0.348 RESID 109 (D): N 119.636 119.636 117.032 2.604 RESID 109 (D): HA 4.535 4.535 4.549 -0.014 RESID 109 (D): C 176.758 176.758 177.909 -1.151 RESID 109 (D): CA 55.238 55.238 56.083 -0.845 RESID 109 (D): CB 40.745 40.745 41.325 -0.580 RESID 109 (D): H 7.853 7.853 7.698 0.155 RESID 110 (I): N 119.905 119.905 118.933 0.972 RESID 110 (I): HA 4.104 4.104 3.818 0.286 RESID 110 (I): C 176.642 176.642 176.800 -0.158 RESID 110 (I): CA 61.776 61.776 63.856 -2.080 RESID 110 (I): CB 38.454 38.454 38.509 -0.055 RESID 110 (I): H 7.623 7.623 7.213 0.410 RESID 111 (V): N 122.938 122.938 120.764 2.174 RESID 111 (V): HA 4.078 4.078 3.997 0.081 RESID 111 (V): C 176.668 176.668 174.664 2.004 RESID 111 (V): CA 63.037 63.037 62.550 0.487 RESID 111 (V): CB 32.482 32.482 32.499 -0.017 RESID 111 (V): H 8.043 8.043 8.013 0.030 RESID 112 (S): N 118.345 118.345 124.888 -6.543 RESID 112 (S): HA 4.417 4.417 4.623 -0.206 RESID 112 (S): C 174.925 174.925 173.533 1.392 RESID 112 (S): CA 58.848 58.848 58.561 0.287 RESID 112 (S): CB 63.551 63.551 63.911 -0.360 RESID 112 (S): H 8.210 8.210 8.585 -0.375 RESID 113 (K): N 122.729 122.729 125.981 -3.252 RESID 113 (K): HA 4.318 4.318 4.573 -0.255 RESID 113 (K): CA 56.596 56.596 55.803 0.793 RESID 113 (K): CB 32.846 32.846 33.022 -0.175 RESID 113 (K): H 8.295 8.295 8.386 -0.091 RESID 114 (N): N 119.243 119.243 120.272 -1.029 RESID 114 (N): HA 4.678 4.678 4.524 0.154 RESID 114 (N): CA 53.483 53.483 53.971 -0.488 RESID 114 (N): CB 38.858 38.858 38.809 0.049 RESID 114 (N): H 8.372 8.372 8.923 -0.551 RESID 115 (N): N 119.155 119.155 117.527 1.628 RESID 115 (N): HA 4.682 4.682 4.781 -0.099 RESID 115 (N): C 174.877 174.877 173.964 0.913 RESID 115 (N): CA 53.483 53.483 52.534 0.949 RESID 115 (N): CB 38.858 38.858 40.563 -1.706 RESID 115 (N): H 8.372 8.372 7.607 0.765 RESID 116 (A): N 123.743 123.743 127.858 -4.115 RESID 116 (A): HA 4.329 4.329 4.385 -0.056 RESID 116 (A): C 177.574 177.574 177.303 0.271 RESID 116 (A): CA 52.693 52.693 52.748 -0.056 RESID 116 (A): CB 19.347 19.347 19.751 -0.404 RESID 116 (A): H 8.116 8.116 8.517 -0.401 RESID 117 (E): N 120.161 120.161 118.860 1.301 RESID 117 (E): HA 4.273 4.273 4.530 -0.257 RESID 117 (E): C 175.557 175.557 175.018 0.539 RESID 117 (E): CA 56.659 56.659 56.159 0.500 RESID 117 (E): CB 30.154 30.154 31.676 -1.522 RESID 117 (E): H 8.220 8.220 8.149 0.071 N HA C CA CB H RESID 3 (M): 1.315 -0.512 0.009 2.277 0.397 0.737 RESID 4 (G): -1.848 ----- -0.067 0.859 ----- -0.570 RESID 5 (N): -0.415 0.178 -0.225 -0.889 1.111 0.222 RESID 6 (E): 3.582 0.088 1.050 -0.595 0.180 0.396 RESID 7 (Y): 3.465 -0.094 1.639 1.220 -3.313 0.640 RESID 8 (K): 1.794 -0.298 0.777 0.763 0.771 -0.779 RESID 9 (D): 0.267 -0.145 0.277 0.579 1.212 -0.128 RESID 10 (N): -0.785 -0.133 ----- 0.416 2.071 0.418 RESID 11 (A): ----- 0.209 ----- -0.316 -0.373 ----- RESID 12 (Y): 0.170 0.012 1.660 -2.079 3.502 0.071 RESID 13 (I): -5.373 0.078 -0.377 1.030 -1.703 0.051 RESID 14 (Y): -2.960 -0.214 -0.755 -1.461 0.734 0.068 RESID 15 (I): -1.057 -0.794 -1.049 -0.071 1.545 -0.044 RESID 16 (G): 0.817 ----- -0.009 0.676 ----- 0.942 RESID 17 (N): -1.430 0.277 0.398 -0.523 0.012 0.494 RESID 18 (L): -3.335 -0.257 2.206 -0.662 -0.666 0.431 RESID 19 (N): 4.532 -0.336 1.695 1.781 -1.060 0.528 RESID 20 (R): 6.802 -0.230 -1.023 0.164 -0.466 0.260 RESID 21 (E): 2.585 0.086 1.215 0.489 1.691 0.775 RESID 22 (L): -7.099 0.091 2.047 1.054 0.592 -0.095 RESID 23 (T): -5.001 -0.352 -0.225 0.298 1.153 0.339 RESID 24 (E): -2.393 -0.419 0.476 2.833 -2.048 0.844 RESID 25 (G): -1.389 ----- -0.404 0.874 ----- 0.528 RESID 26 (D): 0.042 0.074 -0.075 0.902 0.796 0.327 RESID 27 (I): -2.076 -0.169 0.118 0.595 -0.217 0.342 RESID 28 (L): -1.009 -0.039 0.775 0.096 0.744 -0.176 RESID 29 (T): 7.426 -0.069 -1.105 0.607 -0.331 0.893 RESID 30 (V): 0.360 -0.170 2.141 1.070 1.785 -0.100 RESID 31 (F): -6.490 -0.860 1.156 1.501 -1.998 0.056 RESID 32 (S): 3.141 0.686 -4.144 0.246 1.312 -0.492 RESID 33 (E): -1.733 -1.970 -2.947 1.372 -1.776 -0.844 RESID 34 (Y): -9.311 -0.422 -1.724 -0.287 -0.307 -1.541 RESID 35 (G): -0.968 ----- -1.820 -0.092 ----- -0.213 RESID 36 (V): 0.046 -0.080 ----- 0.688 0.839 -0.069 RESID 37 (P): ----- 0.223 ----- -0.095 0.637 ----- RESID 38 (V): -3.904 0.259 ----- -1.509 -0.240 0.419 RESID 39 (D): -0.859 -0.221 1.157 0.907 -1.200 -0.157 RESID 40 (V): -0.649 -0.034 -2.641 0.270 -0.478 -0.941 RESID 41 (I): 2.900 0.217 2.669 2.309 1.296 -0.107 RESID 42 (L): 2.309 -0.303 -0.437 0.260 0.103 -0.718 RESID 43 (S): 0.965 -0.575 0.475 1.341 -0.045 -0.362 RESID 44 (R): 2.543 -0.186 0.149 0.516 0.748 0.399 RESID 45 (D): 1.915 -0.200 0.467 0.423 0.686 0.008 RESID 46 (E): 0.106 -0.154 -0.971 0.365 -0.213 0.334 RESID 47 (N): -1.946 0.248 -0.523 0.020 0.713 0.386 RESID 48 (T): -5.757 0.072 0.928 -1.333 1.408 -0.118 RESID 49 (G): 2.219 ----- 0.470 0.329 ----- 0.795 RESID 50 (E): 2.506 -0.358 0.202 2.744 -0.029 -0.095 RESID 51 (S): -3.737 -0.032 1.355 -1.322 1.427 -0.075 RESID 52 (Q): 1.057 0.113 0.654 -0.943 0.282 0.293 RESID 53 (G): -1.584 ----- -0.709 1.541 ----- 0.820 RESID 54 (F): -6.603 -0.025 -1.805 -0.293 -2.362 -0.308 RESID 55 (A): 0.960 0.257 -1.489 -1.296 3.042 0.224 RESID 56 (Y): -2.258 -0.151 1.011 -0.894 0.165 -0.174 RESID 57 (L): -0.512 -0.214 -2.091 1.255 0.875 -0.406 RESID 58 (K): 1.703 -0.688 -0.221 0.268 1.143 -0.850 RESID 59 (Y): 0.316 0.564 ----- -1.301 3.114 0.695 RESID 60 (E): -0.257 -0.186 -1.303 0.226 0.441 0.206 RESID 61 (D): 0.005 0.055 0.409 -1.764 0.761 -0.122 RESID 62 (Q): -0.506 0.086 1.286 -0.095 -1.006 0.058 RESID 63 (R): 2.269 -0.412 -0.114 -0.150 ----- 1.236 RESID 64 (S): -0.569 -0.572 -0.188 2.141 ----- 0.083 RESID 65 (T): -8.795 -0.110 -0.706 -1.239 -0.289 0.213 RESID 66 (I): 1.297 -0.182 -0.531 -0.935 0.641 -1.266 RESID 67 (L): -6.396 -0.308 1.849 -0.008 0.160 -0.743 RESID 68 (A): -1.245 0.105 -0.733 0.940 0.841 0.526 RESID 69 (V): 1.343 -0.360 1.509 0.664 0.141 0.277 RESID 70 (D): -0.295 -0.491 0.066 0.714 -2.045 0.570 RESID 71 (N): -5.798 0.151 0.085 1.331 2.401 -0.715 RESID 72 (L): -3.437 0.362 2.109 0.758 0.609 1.115 RESID 73 (N): 1.382 -0.115 0.946 2.092 0.590 -0.208 RESID 74 (G): 1.531 ----- -1.036 0.814 ----- 1.062 RESID 75 (F): 0.443 -0.129 0.563 0.845 1.239 0.550 RESID 76 (K): -0.682 0.218 -0.339 0.647 0.672 -0.401 RESID 77 (I): -7.734 0.123 1.800 -0.402 1.595 -1.024 RESID 78 (G): 3.869 ----- 0.654 2.283 ----- 1.213 RESID 79 (G): -0.462 ----- -0.474 0.192 ----- 0.447 RESID 80 (R): -0.201 -0.031 0.712 0.360 0.650 -0.114 RESID 81 (A): 2.523 -0.926 -0.071 0.535 -1.510 0.399 RESID 82 (L): 7.696 -0.522 1.414 2.117 0.335 0.418 RESID 83 (K): 2.069 -0.216 -0.646 0.593 -0.776 -0.756 RESID 84 (I): -2.377 0.004 -0.589 -1.612 -0.201 -0.309 RESID 85 (D): -0.265 0.025 0.860 0.602 0.827 0.120 RESID 86 (H): 1.115 -0.388 -0.255 1.548 2.094 0.079 RESID 87 (T): -0.873 -0.050 ----- 0.578 -0.822 0.479 RESID 88 (F): 0.745 0.502 3.334 -1.498 -1.378 -0.277 RESID 89 (Y): -0.714 -0.734 -0.699 1.779 -0.228 0.652 RESID 90 (R): 6.209 0.279 ----- -1.749 1.513 -1.464 RESID 91 (P): ----- 0.483 0.081 0.377 1.401 ----- RESID 92 (K): -3.365 0.533 ----- -1.559 1.794 0.448 RESID 93 (R): ----- 0.063 0.103 0.601 0.112 ----- RESID 94 (S): -2.001 -0.031 0.610 -0.805 -0.745 0.022 RESID 95 (L): 2.141 -0.097 -2.063 0.208 0.662 -0.708 RESID 96 (Q): -1.911 0.035 0.210 1.693 0.624 -0.166 RESID 97 (K): -2.917 0.022 0.038 1.147 -0.046 0.346 RESID 98 (Y): 2.145 -0.028 -0.042 0.029 -0.731 -0.700 RESID 99 (Y): 0.378 1.200 ----- -3.504 -1.083 1.023 RESID 100 (E): 0.812 0.103 0.273 0.297 0.658 -0.284 RESID 101 (A): 0.987 0.234 1.828 -0.013 0.208 0.128 RESID 102 (V): 1.586 0.206 -1.402 1.566 0.763 0.800 RESID 103 (K): 1.128 -0.047 -0.132 0.141 0.340 0.355 RESID 104 (E): -3.425 -0.044 -0.533 -0.447 0.676 -0.152 RESID 105 (E): 1.547 -0.265 -0.050 0.315 0.497 -0.621 RESID 106 (L): -1.613 -0.286 0.971 0.396 -2.090 0.921 RESID 107 (D): -0.176 0.226 -0.316 -1.598 -0.122 -0.578 RESID 108 (R): 0.817 0.155 -1.041 -0.783 0.675 -0.348 RESID 109 (D): 2.604 -0.014 -1.151 -0.845 -0.580 0.155 RESID 110 (I): 0.972 0.286 -0.158 -2.080 -0.055 0.410 RESID 111 (V): 2.174 0.081 2.004 0.487 -0.017 0.030 RESID 112 (S): -6.543 -0.206 1.392 0.287 -0.360 -0.375 RESID 113 (K): -3.252 -0.255 ----- 0.793 -0.175 -0.091 RESID 114 (N): -1.029 0.154 ----- -0.488 0.049 -0.551 RESID 115 (N): 1.628 -0.099 0.913 0.949 -1.706 0.765 RESID 116 (A): -4.115 -0.056 0.271 -0.056 -0.404 -0.401 RESID 117 (E): 1.301 -0.257 0.539 0.500 -1.522 0.071 DATA CS_STAT_INFO N RMS: 3.185 ppm Count: 111 Average Difference: 0.404 +/- 3.173 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 125 Average Difference: 0.058 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.234 ppm Count: 104 Average Difference: -0.141 +/- 1.231 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 116 Average Difference: -0.262 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 1.197 ppm Count: 105 Average Difference: -0.221 +/- 1.182 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 111 Average Difference: -0.065 +/- 0.569 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 3.921 0.419 RESID 2 (A): C 177.830 177.830 176.273 1.557 RESID 2 (A): CA 52.693 52.693 52.698 -0.005 RESID 2 (A): CB 19.359 19.359 17.282 2.077 RESID 3 (M): N 119.580 119.580 116.745 2.835 RESID 3 (M): HA 4.482 4.482 4.637 -0.155 RESID 3 (M): C 176.714 176.714 176.757 -0.043 RESID 3 (M): CA 55.590 55.590 53.985 1.605 RESID 3 (M): CB 32.922 32.922 35.615 -2.693 RESID 3 (M): H 8.451 8.451 7.429 1.022 RESID 4 (G): N 109.951 109.951 108.352 1.599 RESID 4 (G): C 174.082 174.082 174.040 0.042 RESID 4 (G): CA 45.466 45.466 45.132 0.334 RESID 4 (G): H 8.400 8.400 8.758 -0.358 RESID 5 (N): N 118.667 118.667 122.098 -3.431 RESID 5 (N): HA 4.684 4.684 4.452 0.232 RESID 5 (N): C 175.489 175.489 176.437 -0.948 RESID 5 (N): CA 53.501 53.501 55.373 -1.872 RESID 5 (N): CB 38.966 38.966 39.038 -0.072 RESID 5 (N): H 8.378 8.378 8.309 0.069 RESID 6 (E): N 120.908 120.908 117.674 3.234 RESID 6 (E): HA 4.166 4.166 4.123 0.043 RESID 6 (E): C 176.336 176.336 175.768 0.568 RESID 6 (E): CA 57.269 57.269 57.878 -0.609 RESID 6 (E): CB 29.736 29.736 30.387 -0.651 RESID 6 (E): H 8.620 8.620 8.167 0.453 RESID 7 (Y): N 120.339 120.339 113.802 6.537 RESID 7 (Y): HA 4.500 4.500 4.466 0.034 RESID 7 (Y): C 175.808 175.808 174.391 1.417 RESID 7 (Y): CA 58.151 58.151 58.357 -0.206 RESID 7 (Y): CB 38.194 38.194 40.154 -1.960 RESID 7 (Y): H 8.045 8.045 7.586 0.459 RESID 8 (K): N 121.700 121.700 118.265 3.435 RESID 8 (K): HA 4.150 4.150 4.231 -0.081 RESID 8 (K): C 175.868 175.868 177.694 -1.826 RESID 8 (K): CA 56.562 56.562 56.907 -0.345 RESID 8 (K): CB 33.158 33.158 32.217 0.941 RESID 8 (K): H 7.829 7.829 8.519 -0.690 RESID 9 (D): N 119.811 119.811 120.300 -0.489 RESID 9 (D): HA 4.638 4.638 4.544 0.094 RESID 9 (D): C 175.972 175.972 175.109 0.863 RESID 9 (D): CA 54.624 54.624 54.820 -0.196 RESID 9 (D): CB 41.539 41.539 39.746 1.793 RESID 9 (D): H 8.137 8.137 8.730 -0.593 RESID 10 (N): N 119.794 119.794 119.090 0.704 RESID 10 (N): HA 4.972 4.972 5.113 -0.141 RESID 10 (N): CA 52.845 52.845 52.815 0.030 RESID 10 (N): CB 38.759 38.759 39.373 -0.614 RESID 10 (N): H 8.292 8.292 7.890 0.402 RESID 11 (A): HA 4.603 4.603 4.478 0.125 RESID 11 (A): CA 53.249 53.249 53.007 0.242 RESID 11 (A): CB 19.188 19.188 19.632 -0.444 RESID 12 (Y): N 118.889 118.889 117.801 1.088 RESID 12 (Y): HA 5.144 5.144 5.109 0.035 RESID 12 (Y): C 177.773 177.773 175.630 2.143 RESID 12 (Y): CA 57.183 57.183 58.194 -1.011 RESID 12 (Y): CB 42.582 42.582 39.825 2.757 RESID 12 (Y): H 8.057 8.057 7.841 0.216 RESID 13 (I): N 112.765 112.765 118.587 -5.822 RESID 13 (I): HA 5.154 5.154 5.010 0.144 RESID 13 (I): C 174.312 174.312 174.634 -0.322 RESID 13 (I): CA 60.036 60.036 59.222 0.814 RESID 13 (I): CB 39.896 39.896 40.788 -0.893 RESID 13 (I): H 9.310 9.310 9.334 -0.024 RESID 14 (Y): N 124.417 124.417 128.212 -3.795 RESID 14 (Y): HA 4.707 4.707 4.945 -0.238 RESID 14 (Y): C 173.058 173.058 174.102 -1.044 RESID 14 (Y): CA 56.212 56.212 57.685 -1.473 RESID 14 (Y): CB 40.219 40.219 39.327 0.892 RESID 14 (Y): H 9.252 9.252 9.047 0.205 RESID 15 (I): N 127.660 127.660 128.956 -1.296 RESID 15 (I): HA 4.265 4.265 4.997 -0.732 RESID 15 (I): C 173.705 173.705 174.761 -1.056 RESID 15 (I): CA 59.486 59.486 59.587 -0.101 RESID 15 (I): CB 40.002 40.002 38.856 1.146 RESID 15 (I): H 8.558 8.558 8.632 -0.074 RESID 16 (G): N 112.792 112.792 112.837 -0.045 RESID 16 (G): C 173.110 173.110 172.824 0.286 RESID 16 (G): CA 43.249 43.249 42.910 0.339 RESID 16 (G): H 9.516 9.516 8.861 0.655 RESID 17 (N): N 115.139 115.139 117.803 -2.664 RESID 17 (N): HA 4.396 4.396 4.063 0.333 RESID 17 (N): C 174.854 174.854 173.466 1.388 RESID 17 (N): CA 53.236 53.236 53.474 -0.238 RESID 17 (N): CB 37.933 37.933 37.684 0.249 RESID 17 (N): H 8.511 8.511 7.789 0.722 RESID 18 (L): N 114.660 114.660 120.835 -6.175 RESID 18 (L): HA 4.036 4.036 4.492 -0.456 RESID 18 (L): C 178.161 178.161 175.216 2.945 RESID 18 (L): CA 53.884 53.884 53.341 0.543 RESID 18 (L): CB 42.562 42.562 44.984 -2.422 RESID 18 (L): H 7.839 7.839 7.545 0.294 RESID 19 (N): N 122.707 122.707 118.024 4.683 RESID 19 (N): HA 4.363 4.363 4.711 -0.348 RESID 19 (N): C 178.037 178.037 176.961 1.076 RESID 19 (N): CA 54.604 54.604 52.298 2.306 RESID 19 (N): CB 38.812 38.812 39.728 -0.916 RESID 19 (N): H 8.779 8.779 8.374 0.405 RESID 20 (R): N 128.724 128.724 122.494 6.230 RESID 20 (R): HA 3.853 3.853 3.925 -0.072 RESID 20 (R): C 175.612 175.612 177.215 -1.603 RESID 20 (R): CA 58.774 58.774 59.666 -0.892 RESID 20 (R): CB 29.684 29.684 29.690 -0.006 RESID 20 (R): H 8.954 8.954 8.792 0.162 RESID 21 (E): N 117.609 117.609 115.818 1.791 RESID 21 (E): HA 4.273 4.273 4.118 0.155 RESID 21 (E): C 177.285 177.285 176.797 0.488 RESID 21 (E): CA 56.782 56.782 57.404 -0.622 RESID 21 (E): CB 30.498 30.498 28.968 1.530 RESID 21 (E): H 9.092 9.092 8.309 0.783 RESID 22 (L): N 116.169 116.169 123.072 -6.903 RESID 22 (L): HA 4.556 4.556 4.256 0.300 RESID 22 (L): C 178.328 178.328 176.599 1.729 RESID 22 (L): CA 55.656 55.656 55.357 0.299 RESID 22 (L): CB 42.226 42.226 41.222 1.004 RESID 22 (L): H 7.208 7.208 7.475 -0.267 RESID 23 (T): N 113.733 113.733 116.887 -3.154 RESID 23 (T): HA 4.349 4.349 4.581 -0.232 RESID 23 (T): C 175.225 175.225 175.436 -0.211 RESID 23 (T): CA 59.960 59.960 59.573 0.387 RESID 23 (T): CB 72.172 72.172 71.013 1.159 RESID 23 (T): H 8.732 8.732 7.782 0.950 RESID 24 (E): N 119.838 119.838 122.125 -2.287 RESID 24 (E): HA 3.657 3.657 4.160 -0.503 RESID 24 (E): C 178.983 178.983 178.665 0.318 RESID 24 (E): CA 63.571 63.571 60.574 2.997 RESID 24 (E): CB 27.346 27.346 29.185 -1.839 RESID 24 (E): H 9.761 9.761 8.938 0.823 RESID 25 (G): N 104.462 104.462 106.289 -1.827 RESID 25 (G): C 175.139 175.139 175.409 -0.270 RESID 25 (G): CA 47.605 47.605 46.734 0.871 RESID 25 (G): H 8.486 8.486 8.538 -0.052 RESID 26 (D): N 123.296 123.296 123.022 0.274 RESID 26 (D): HA 4.570 4.570 4.528 0.042 RESID 26 (D): C 178.135 178.135 178.163 -0.028 RESID 26 (D): CA 57.812 57.812 57.092 0.721 RESID 26 (D): CB 41.885 41.885 41.072 0.813 RESID 26 (D): H 7.960 7.960 7.493 0.467 RESID 27 (I): N 118.853 118.853 120.802 -1.949 RESID 27 (I): HA 3.607 3.607 3.801 -0.194 RESID 27 (I): C 178.424 178.424 178.206 0.218 RESID 27 (I): CA 65.741 65.741 65.057 0.684 RESID 27 (I): CB 37.712 37.712 37.913 -0.202 RESID 27 (I): H 8.159 8.159 7.761 0.398 RESID 28 (L): N 118.549 118.549 119.900 -1.351 RESID 28 (L): HA 3.904 3.904 3.888 0.016 RESID 28 (L): C 180.057 180.057 179.034 1.023 RESID 28 (L): CA 58.531 58.531 58.475 0.056 RESID 28 (L): CB 41.945 41.945 41.286 0.659 RESID 28 (L): H 8.414 8.414 8.259 0.155 RESID 29 (T): N 122.156 122.156 114.258 7.898 RESID 29 (T): HA 4.032 4.032 3.943 0.089 RESID 29 (T): C 175.113 175.113 176.139 -1.026 RESID 29 (T): CA 66.754 66.754 66.266 0.488 RESID 29 (T): CB 68.490 68.490 68.939 -0.449 RESID 29 (T): H 8.715 8.715 7.845 0.870 RESID 30 (V): N 116.487 116.487 116.724 -0.237 RESID 30 (V): HA 3.831 3.831 3.952 -0.121 RESID 30 (V): C 179.968 179.968 177.535 2.433 RESID 30 (V): CA 65.515 65.515 64.772 0.743 RESID 30 (V): CB 33.044 33.044 31.483 1.561 RESID 30 (V): H 7.713 7.713 7.805 -0.092 RESID 31 (F): N 113.658 113.658 120.588 -6.930 RESID 31 (F): HA 3.867 3.867 4.686 -0.819 RESID 31 (F): C 179.577 179.577 178.900 0.677 RESID 31 (F): CA 62.403 62.403 61.158 1.245 RESID 31 (F): CB 37.313 37.313 38.734 -1.421 RESID 31 (F): H 8.876 8.876 8.987 -0.111 RESID 32 (S): N 118.635 118.635 115.805 2.830 RESID 32 (S): HA 5.381 5.381 4.552 0.829 RESID 32 (S): C 172.662 172.662 176.439 -3.777 RESID 32 (S): CA 61.338 61.338 60.277 1.061 RESID 32 (S): CB 63.875 63.875 62.456 1.419 RESID 32 (S): H 8.106 8.106 8.573 -0.467 RESID 33 (E): N 121.234 121.234 121.783 -0.549 RESID 33 (E): HA 2.157 2.157 4.013 -1.856 RESID 33 (E): C 174.223 174.223 177.451 -3.228 RESID 33 (E): CA 59.640 59.640 58.219 1.421 RESID 33 (E): CB 27.831 27.831 29.508 -1.677 RESID 33 (E): H 6.964 6.964 7.537 -0.573 RESID 34 (Y): N 107.930 107.930 117.370 -9.440 RESID 34 (Y): HA 4.153 4.153 4.560 -0.407 RESID 34 (Y): C 173.208 173.208 174.953 -1.745 RESID 34 (Y): CA 57.329 57.329 57.840 -0.511 RESID 34 (Y): CB 38.878 38.878 38.961 -0.083 RESID 34 (Y): H 6.229 6.229 7.876 -1.647 RESID 35 (G): N 103.542 103.542 105.353 -1.811 RESID 35 (G): C 170.379 170.379 172.288 -1.909 RESID 35 (G): CA 44.679 44.679 45.029 -0.350 RESID 35 (G): H 7.257 7.257 7.306 -0.049 RESID 36 (V): N 120.446 120.446 120.690 -0.244 RESID 36 (V): HA 4.504 4.504 4.557 -0.053 RESID 36 (V): CA 59.715 59.715 58.755 0.960 RESID 36 (V): CB 34.031 34.031 33.081 0.950 RESID 36 (V): H 8.438 8.438 8.589 -0.151 RESID 37 (P): HA 4.703 4.703 4.250 0.453 RESID 37 (P): CA 62.374 62.374 62.695 -0.321 RESID 37 (P): CB 32.071 32.071 31.134 0.938 RESID 38 (V): N 113.929 113.929 117.154 -3.225 RESID 38 (V): HA 4.482 4.482 4.141 0.341 RESID 38 (V): CA 60.454 60.454 61.935 -1.482 RESID 38 (V): CB 32.504 32.504 32.841 -0.337 RESID 38 (V): H 8.966 8.966 8.564 0.402 RESID 39 (D): N 118.213 118.213 118.660 -0.447 RESID 39 (D): HA 4.675 4.675 4.903 -0.228 RESID 39 (D): C 174.637 174.637 173.365 1.272 RESID 39 (D): CA 54.688 54.688 54.326 0.362 RESID 39 (D): CB 43.807 43.807 44.465 -0.659 RESID 39 (D): H 7.500 7.500 7.602 -0.102 RESID 40 (V): N 121.576 121.576 123.494 -1.918 RESID 40 (V): HA 4.991 4.991 4.991 0.000 RESID 40 (V): C 170.562 170.562 173.940 -3.378 RESID 40 (V): CA 60.358 60.358 60.009 0.349 RESID 40 (V): CB 34.219 34.219 35.471 -1.252 RESID 40 (V): H 7.657 7.657 8.437 -0.780 RESID 41 (I): N 125.384 125.384 124.289 1.095 RESID 41 (I): HA 4.818 4.818 4.771 0.047 RESID 41 (I): C 175.425 175.425 173.387 2.038 RESID 41 (I): CA 61.490 61.490 59.234 2.256 RESID 41 (I): CB 42.556 42.556 41.341 1.215 RESID 41 (I): H 8.901 8.901 9.213 -0.312 RESID 42 (L): N 128.888 128.888 126.832 2.056 RESID 42 (L): HA 4.461 4.461 4.718 -0.257 RESID 42 (L): C 174.934 174.934 175.538 -0.604 RESID 42 (L): CA 53.377 53.377 53.268 0.109 RESID 42 (L): CB 43.539 43.539 43.559 -0.019 RESID 42 (L): H 8.344 8.344 8.528 -0.184 RESID 43 (S): N 122.818 122.818 121.865 0.953 RESID 43 (S): HA 3.876 3.876 4.489 -0.613 RESID 43 (S): C 173.869 173.869 173.137 0.732 RESID 43 (S): CA 59.688 59.688 58.012 1.676 RESID 43 (S): CB 62.673 62.673 62.857 -0.184 RESID 43 (S): H 8.362 8.362 8.873 -0.511 RESID 44 (R): N 128.045 128.045 125.837 2.208 RESID 44 (R): HA 4.829 4.829 5.158 -0.329 RESID 44 (R): C 175.031 175.031 175.117 -0.086 RESID 44 (R): CA 54.062 54.062 53.376 0.687 RESID 44 (R): CB 34.298 34.298 33.531 0.767 RESID 44 (R): H 8.079 8.079 7.633 0.446 RESID 45 (D): N 123.491 123.491 121.910 1.581 RESID 45 (D): HA 4.237 4.237 4.449 -0.212 RESID 45 (D): C 177.487 177.487 177.431 0.056 RESID 45 (D): CA 54.917 54.917 54.568 0.349 RESID 45 (D): CB 43.611 43.611 42.644 0.967 RESID 45 (D): H 8.663 8.663 8.420 0.243 RESID 46 (E): N 125.446 125.446 126.267 -0.821 RESID 46 (E): HA 3.907 3.907 3.962 -0.055 RESID 46 (E): C 175.655 175.655 176.670 -1.015 RESID 46 (E): CA 58.873 58.873 58.666 0.207 RESID 46 (E): CB 29.654 29.654 29.781 -0.127 RESID 46 (E): H 9.007 9.007 8.757 0.250 RESID 47 (N): N 115.343 115.343 116.285 -0.942 RESID 47 (N): HA 4.884 4.884 4.710 0.174 RESID 47 (N): C 176.665 176.665 177.052 -0.387 RESID 47 (N): CA 54.939 54.939 54.844 0.095 RESID 47 (N): CB 40.230 40.230 39.628 0.602 RESID 47 (N): H 8.947 8.947 8.405 0.542 RESID 48 (T): N 107.604 107.604 113.557 -5.953 RESID 48 (T): HA 4.468 4.468 4.458 0.010 RESID 48 (T): C 176.465 176.465 175.639 0.826 RESID 48 (T): CA 61.555 61.555 62.549 -0.994 RESID 48 (T): CB 71.342 71.342 70.255 1.087 RESID 48 (T): H 8.450 8.450 8.254 0.196 RESID 49 (G): N 111.809 111.809 109.342 2.467 RESID 49 (G): C 173.193 173.193 173.160 0.033 RESID 49 (G): CA 45.723 45.723 45.489 0.234 RESID 49 (G): H 8.632 8.632 7.738 0.894 RESID 50 (E): N 120.089 120.089 118.118 1.971 RESID 50 (E): HA 4.133 4.133 4.327 -0.194 RESID 50 (E): C 176.586 176.586 176.344 0.242 RESID 50 (E): CA 56.532 56.532 54.845 1.687 RESID 50 (E): CB 31.084 31.084 29.818 1.266 RESID 50 (E): H 7.825 7.825 8.284 -0.459 RESID 51 (S): N 115.686 115.686 122.496 -6.810 RESID 51 (S): HA 4.273 4.273 4.444 -0.171 RESID 51 (S): C 176.516 176.516 175.209 1.307 RESID 51 (S): CA 58.415 58.415 59.364 -0.949 RESID 51 (S): CB 64.668 64.668 63.183 1.485 RESID 51 (S): H 8.871 8.871 8.784 0.087 RESID 52 (Q): N 123.284 123.284 124.077 -0.793 RESID 52 (Q): HA 4.491 4.491 4.331 0.160 RESID 52 (Q): C 177.471 177.471 177.069 0.402 RESID 52 (Q): CA 55.147 55.147 55.973 -0.826 RESID 52 (Q): CB 29.880 29.880 29.416 0.464 RESID 52 (Q): H 9.103 9.103 8.967 0.136 RESID 53 (G): N 105.865 105.865 106.056 -0.191 RESID 53 (G): C 172.010 172.010 172.974 -0.964 RESID 53 (G): CA 46.645 46.645 44.772 1.873 RESID 53 (G): H 8.888 8.888 8.082 0.806 RESID 54 (F): N 112.097 112.097 118.850 -6.753 RESID 54 (F): HA 5.346 5.346 5.255 0.091 RESID 54 (F): C 171.548 171.548 173.193 -1.645 RESID 54 (F): CA 55.671 55.671 56.302 -0.631 RESID 54 (F): CB 40.680 40.680 43.059 -2.379 RESID 54 (F): H 6.879 6.879 7.314 -0.435 RESID 55 (A): N 122.332 122.332 121.233 1.099 RESID 55 (A): HA 5.123 5.123 4.876 0.247 RESID 55 (A): C 173.074 173.074 174.481 -1.407 RESID 55 (A): CA 49.529 49.529 50.793 -1.264 RESID 55 (A): CB 25.739 25.739 22.689 3.050 RESID 55 (A): H 9.051 9.051 8.857 0.194 RESID 56 (Y): N 115.022 115.022 116.065 -1.043 RESID 56 (Y): HA 5.674 5.674 5.833 -0.159 RESID 56 (Y): C 175.292 175.292 174.269 1.023 RESID 56 (Y): CA 55.581 55.581 56.676 -1.095 RESID 56 (Y): CB 42.347 42.347 43.227 -0.880 RESID 56 (Y): H 9.007 9.007 9.009 -0.002 RESID 57 (L): N 122.695 122.695 121.468 1.227 RESID 57 (L): HA 4.759 4.759 5.313 -0.554 RESID 57 (L): C 172.173 172.173 173.982 -1.809 RESID 57 (L): CA 54.816 54.816 53.980 0.836 RESID 57 (L): CB 46.906 46.906 46.420 0.486 RESID 57 (L): H 8.648 8.648 8.985 -0.337 RESID 58 (K): N 125.954 125.954 119.469 6.485 RESID 58 (K): HA 4.465 4.465 5.010 -0.545 RESID 58 (K): C 174.900 174.900 175.064 -0.164 RESID 58 (K): CA 54.623 54.623 54.498 0.125 RESID 58 (K): CB 36.546 36.546 35.197 1.349 RESID 58 (K): H 7.948 7.948 8.888 -0.940 RESID 59 (Y): N 126.396 126.396 123.593 2.803 RESID 59 (Y): HA 5.100 5.100 4.734 0.366 RESID 59 (Y): CA 57.974 57.974 58.385 -0.411 RESID 59 (Y): CB 42.498 42.498 39.514 2.984 RESID 59 (Y): H 9.007 9.007 8.243 0.764 RESID 60 (E): N 120.848 120.848 120.693 0.155 RESID 60 (E): HA 3.873 3.873 4.069 -0.196 RESID 60 (E): C 175.081 175.081 176.291 -1.210 RESID 60 (E): CA 59.053 59.053 59.026 0.027 RESID 60 (E): CB 30.867 30.867 30.458 0.409 RESID 60 (E): H 8.973 8.973 8.482 0.491 RESID 61 (D): N 117.604 117.604 116.659 0.945 RESID 61 (D): HA 4.866 4.866 4.833 0.033 RESID 61 (D): C 176.598 176.598 176.662 -0.064 RESID 61 (D): CA 51.112 51.112 52.788 -1.675 RESID 61 (D): CB 43.424 43.424 43.124 0.300 RESID 61 (D): H 8.017 8.017 8.015 0.002 RESID 62 (Q): N 126.427 126.427 124.964 1.463 RESID 62 (Q): HA 4.270 4.270 4.196 0.074 RESID 62 (Q): C 178.514 178.514 177.451 1.063 RESID 62 (Q): CA 58.505 58.505 58.739 -0.234 RESID 62 (Q): CB 27.973 27.973 29.028 -1.055 RESID 62 (Q): H 9.007 9.007 8.942 0.065 RESID 63 (R): N 121.369 121.369 118.561 2.808 RESID 63 (R): HA 3.720 3.720 4.223 -0.503 RESID 63 (R): C 178.566 178.566 178.515 0.051 RESID 63 (R): CA 59.082 59.082 58.529 0.553 RESID 63 (R): H 9.013 9.013 9.037 -0.024 RESID 64 (S): N 115.216 115.216 114.977 0.239 RESID 64 (S): HA 3.746 3.746 4.240 -0.494 RESID 64 (S): C 175.695 175.695 175.725 -0.030 RESID 64 (S): CA 63.651 63.651 60.639 3.012 RESID 64 (S): H 8.207 8.207 7.703 0.504 RESID 65 (T): N 111.402 111.402 119.618 -8.216 RESID 65 (T): HA 3.785 3.785 3.833 -0.048 RESID 65 (T): C 175.556 175.556 176.576 -1.020 RESID 65 (T): CA 66.178 66.178 67.302 -1.124 RESID 65 (T): CB 68.414 68.414 68.735 -0.321 RESID 65 (T): H 7.640 7.640 7.438 0.202 RESID 66 (I): N 122.905 122.905 121.620 1.285 RESID 66 (I): HA 3.702 3.702 3.908 -0.206 RESID 66 (I): C 177.292 177.292 177.750 -0.458 RESID 66 (I): CA 64.254 64.254 64.934 -0.680 RESID 66 (I): CB 38.399 38.399 37.639 0.760 RESID 66 (I): H 6.702 6.702 8.009 -1.307 RESID 67 (L): N 114.425 114.425 121.112 -6.687 RESID 67 (L): HA 3.730 3.730 3.866 -0.136 RESID 67 (L): C 179.641 179.641 178.046 1.595 RESID 67 (L): CA 57.587 57.587 57.844 -0.257 RESID 67 (L): CB 41.682 41.682 41.329 0.353 RESID 67 (L): H 6.975 6.975 7.568 -0.593 RESID 68 (A): N 120.639 120.639 121.081 -0.442 RESID 68 (A): HA 3.435 3.435 3.250 0.185 RESID 68 (A): C 179.087 179.087 179.837 -0.750 RESID 68 (A): CA 55.736 55.736 54.817 0.919 RESID 68 (A): CB 19.013 19.013 18.195 0.818 RESID 68 (A): H 8.225 8.225 7.450 0.775 RESID 69 (V): N 118.866 118.866 116.838 2.028 RESID 69 (V): HA 3.239 3.239 3.615 -0.376 RESID 69 (V): C 178.798 178.798 177.428 1.370 RESID 69 (V): CA 67.025 67.025 66.317 0.708 RESID 69 (V): CB 31.837 31.837 31.749 0.088 RESID 69 (V): H 8.162 8.162 7.564 0.598 RESID 70 (D): N 117.230 117.230 117.267 -0.037 RESID 70 (D): HA 4.054 4.054 4.560 -0.506 RESID 70 (D): C 178.297 178.297 177.160 1.137 RESID 70 (D): CA 57.269 57.269 55.875 1.394 RESID 70 (D): CB 39.622 39.622 41.594 -1.972 RESID 70 (D): H 8.262 8.262 7.730 0.532 RESID 71 (N): N 111.214 111.214 116.705 -5.491 RESID 71 (N): HA 4.863 4.863 4.616 0.247 RESID 71 (N): C 176.614 176.614 176.199 0.415 RESID 71 (N): CA 55.601 55.601 55.183 0.418 RESID 71 (N): CB 41.600 41.600 39.724 1.876 RESID 71 (N): H 7.541 7.541 7.559 -0.018 RESID 72 (L): N 116.127 116.127 119.623 -3.496 RESID 72 (L): HA 4.649 4.649 4.105 0.544 RESID 72 (L): C 177.465 177.465 176.209 1.256 RESID 72 (L): CA 54.351 54.351 55.062 -0.711 RESID 72 (L): CB 42.548 42.548 42.268 0.280 RESID 72 (L): H 8.323 8.323 7.466 0.857 RESID 73 (N): N 118.792 118.792 116.847 1.945 RESID 73 (N): HA 4.411 4.411 4.587 -0.176 RESID 73 (N): C 177.085 177.085 176.240 0.845 RESID 73 (N): CA 56.554 56.554 54.770 1.784 RESID 73 (N): CB 39.458 39.458 38.221 1.237 RESID 73 (N): H 6.965 6.965 7.430 -0.465 RESID 74 (G): N 115.779 115.779 114.378 1.401 RESID 74 (G): C 172.848 172.848 173.893 -1.045 RESID 74 (G): CA 45.758 45.758 44.947 0.812 RESID 74 (G): H 9.389 9.389 8.796 0.593 RESID 75 (F): N 123.194 123.194 122.938 0.256 RESID 75 (F): HA 4.287 4.287 4.380 -0.093 RESID 75 (F): C 174.778 174.778 174.359 0.419 RESID 75 (F): CA 58.873 58.873 58.414 0.459 RESID 75 (F): CB 41.602 41.602 40.247 1.355 RESID 75 (F): H 8.133 8.133 7.864 0.269 RESID 76 (K): N 127.364 127.364 128.145 -0.781 RESID 76 (K): HA 4.671 4.671 4.525 0.146 RESID 76 (K): C 175.286 175.286 175.719 -0.433 RESID 76 (K): CA 56.252 56.252 55.695 0.557 RESID 76 (K): CB 33.201 33.201 32.490 0.711 RESID 76 (K): H 7.596 7.596 7.874 -0.278 RESID 77 (I): N 120.094 120.094 128.245 -8.151 RESID 77 (I): HA 4.358 4.358 4.247 0.111 RESID 77 (I): C 177.519 177.519 175.800 1.719 RESID 77 (I): CA 60.503 60.503 60.886 -0.383 RESID 77 (I): CB 40.636 40.636 39.005 1.631 RESID 77 (I): H 8.004 8.004 9.116 -1.112 RESID 78 (G): N 119.932 119.932 116.219 3.713 RESID 78 (G): C 175.944 175.944 175.085 0.859 RESID 78 (G): CA 47.219 47.219 45.103 2.116 RESID 78 (G): H 10.183 10.183 8.992 1.191 RESID 79 (G): N 104.505 104.505 104.724 -0.219 RESID 79 (G): C 173.347 173.347 174.261 -0.914 RESID 79 (G): CA 45.092 45.092 44.783 0.309 RESID 79 (G): H 8.892 8.892 8.313 0.579 RESID 80 (R): N 119.144 119.144 122.004 -2.860 RESID 80 (R): HA 4.666 4.666 4.581 0.085 RESID 80 (R): C 174.693 174.693 174.125 0.568 RESID 80 (R): CA 54.678 54.678 54.544 0.134 RESID 80 (R): CB 33.407 33.407 32.463 0.944 RESID 80 (R): H 7.281 7.281 7.566 -0.285 RESID 81 (A): N 126.229 126.229 126.923 -0.694 RESID 81 (A): HA 4.201 4.201 5.201 -1.000 RESID 81 (A): C 176.967 176.967 177.354 -0.387 RESID 81 (A): CA 51.129 51.129 50.172 0.957 RESID 81 (A): CB 19.200 19.200 20.234 -1.034 RESID 81 (A): H 8.673 8.673 8.467 0.206 RESID 82 (L): N 125.471 125.471 121.536 3.935 RESID 82 (L): HA 4.424 4.424 4.975 -0.551 RESID 82 (L): C 177.436 177.436 176.038 1.398 RESID 82 (L): CA 56.150 56.150 54.686 1.464 RESID 82 (L): CB 43.273 43.273 42.734 0.539 RESID 82 (L): H 8.702 8.702 8.156 0.546 RESID 83 (K): N 123.609 123.609 122.897 0.712 RESID 83 (K): HA 5.005 5.005 5.453 -0.448 RESID 83 (K): C 174.759 174.759 175.304 -0.545 RESID 83 (K): CA 54.785 54.785 53.818 0.967 RESID 83 (K): CB 34.446 34.446 35.114 -0.668 RESID 83 (K): H 7.853 7.853 8.856 -1.003 RESID 84 (I): N 125.547 125.547 128.216 -2.669 RESID 84 (I): HA 5.699 5.699 5.549 0.150 RESID 84 (I): C 174.989 174.989 175.565 -0.576 RESID 84 (I): CA 58.419 58.419 60.131 -1.712 RESID 84 (I): CB 40.367 40.367 40.807 -0.440 RESID 84 (I): H 8.719 8.719 8.169 0.550 RESID 85 (D): N 124.650 124.650 125.860 -1.210 RESID 85 (D): HA 5.004 5.004 5.062 -0.058 RESID 85 (D): C 175.302 175.302 174.295 1.007 RESID 85 (D): CA 52.481 52.481 51.761 0.719 RESID 85 (D): CB 45.469 45.469 44.631 0.838 RESID 85 (D): H 8.826 8.826 8.986 -0.160 RESID 86 (H): N 121.936 121.936 118.325 3.611 RESID 86 (H): HA 4.703 4.703 5.335 -0.632 RESID 86 (H): C 175.216 175.216 174.728 0.488 RESID 86 (H): CA 57.944 57.944 56.484 1.460 RESID 86 (H): CB 31.480 31.480 32.204 -0.724 RESID 86 (H): H 8.909 8.909 8.720 0.189 RESID 87 (T): N 116.612 116.612 115.384 1.228 RESID 87 (T): HA 4.688 4.688 4.973 -0.285 RESID 87 (T): CA 61.030 61.030 60.909 0.121 RESID 87 (T): CB 69.903 69.903 71.506 -1.603 RESID 87 (T): H 8.521 8.521 8.775 -0.254 RESID 88 (F): N 123.233 123.233 124.175 -0.942 RESID 88 (F): HA 5.294 5.294 4.773 0.521 RESID 88 (F): C 176.452 176.452 173.395 3.057 RESID 88 (F): CA 55.933 55.933 57.101 -1.168 RESID 88 (F): CB 41.113 41.113 42.675 -1.562 RESID 88 (F): H 8.145 8.145 8.631 -0.486 RESID 89 (Y): N 122.872 122.872 122.884 -0.012 RESID 89 (Y): HA 4.074 4.074 4.820 -0.746 RESID 89 (Y): C 173.089 173.089 173.371 -0.282 RESID 89 (Y): CA 57.529 57.529 56.364 1.165 RESID 89 (Y): CB 39.808 39.808 39.885 -0.077 RESID 89 (Y): H 8.242 8.242 7.538 0.704 RESID 90 (R): N 128.867 128.867 122.330 6.537 RESID 90 (R): HA 4.429 4.429 4.215 0.214 RESID 90 (R): CA 51.568 51.568 53.345 -1.777 RESID 90 (R): CB 30.994 30.994 29.845 1.149 RESID 90 (R): H 7.018 7.018 8.488 -1.470 RESID 91 (P): HA 4.190 4.190 3.929 0.261 RESID 91 (P): C 176.284 176.284 176.330 -0.046 RESID 91 (P): CA 62.489 62.489 62.409 0.080 RESID 91 (P): CB 33.047 33.047 31.456 1.591 RESID 92 (K): N 119.987 119.987 123.571 -3.584 RESID 92 (K): HA 4.682 4.682 4.447 0.235 RESID 92 (K): CA 54.687 54.687 55.706 -1.019 RESID 92 (K): CB 35.059 35.059 33.150 1.909 RESID 92 (K): H 8.672 8.672 8.658 0.014 RESID 93 (R): HA 4.174 4.174 4.146 0.028 RESID 93 (R): C 178.848 178.848 178.519 0.329 RESID 93 (R): CA 59.192 59.192 59.096 0.096 RESID 93 (R): CB 29.796 29.796 29.934 -0.138 RESID 94 (S): N 112.252 112.252 112.580 -0.328 RESID 94 (S): HA 4.266 4.266 4.328 -0.062 RESID 94 (S): C 175.827 175.827 175.243 0.584 RESID 94 (S): CA 60.087 60.087 60.605 -0.518 RESID 94 (S): CB 62.266 62.266 62.764 -0.498 RESID 94 (S): H 8.353 8.353 8.523 -0.170 RESID 95 (L): N 122.261 122.261 120.612 1.649 RESID 95 (L): HA 4.665 4.665 4.668 -0.003 RESID 95 (L): C 175.444 175.444 177.206 -1.762 RESID 95 (L): CA 54.104 54.104 53.726 0.378 RESID 95 (L): CB 41.912 41.912 41.821 0.091 RESID 95 (L): H 7.229 7.229 7.393 -0.164 RESID 96 (Q): N 118.873 118.873 120.960 -2.087 RESID 96 (Q): HA 4.093 4.093 4.253 -0.160 RESID 96 (Q): C 177.668 177.668 177.729 -0.061 RESID 96 (Q): CA 60.710 60.710 59.644 1.066 RESID 96 (Q): CB 28.981 28.981 28.467 0.514 RESID 96 (Q): H 7.390 7.390 8.314 -0.924 RESID 97 (K): N 116.416 116.416 118.688 -2.272 RESID 97 (K): HA 4.117 4.117 4.134 -0.017 RESID 97 (K): C 179.237 179.237 178.988 0.249 RESID 97 (K): CA 59.393 59.393 58.155 1.238 RESID 97 (K): CB 31.516 31.516 31.598 -0.082 RESID 97 (K): H 8.595 8.595 8.464 0.131 RESID 98 (Y): N 123.922 123.922 122.430 1.492 RESID 98 (Y): HA 4.137 4.137 4.126 0.011 RESID 98 (Y): C 177.309 177.309 177.701 -0.392 RESID 98 (Y): CA 62.229 62.229 62.044 0.185 RESID 98 (Y): CB 37.290 37.290 38.385 -1.095 RESID 98 (Y): H 7.558 7.558 7.725 -0.167 RESID 99 (Y): N 118.047 118.047 118.301 -0.254 RESID 99 (Y): HA 5.108 5.108 4.127 0.981 RESID 99 (Y): CA 57.898 57.898 62.442 -4.544 RESID 99 (Y): CB 37.222 37.222 38.163 -0.941 RESID 99 (Y): H 8.624 8.624 8.625 -0.001 RESID 100 (E): N 118.804 118.804 118.682 0.122 RESID 100 (E): HA 4.066 4.066 3.987 0.079 RESID 100 (E): C 178.595 178.595 178.625 -0.030 RESID 100 (E): CA 59.485 59.485 59.275 0.210 RESID 100 (E): CB 29.795 29.795 28.966 0.829 RESID 100 (E): H 8.348 8.348 8.666 -0.318 RESID 101 (A): N 123.315 123.315 122.727 0.588 RESID 101 (A): HA 4.295 4.295 4.026 0.269 RESID 101 (A): C 181.438 181.438 179.482 1.956 RESID 101 (A): CA 54.858 54.858 54.923 -0.065 RESID 101 (A): CB 18.677 18.677 18.462 0.215 RESID 101 (A): H 7.963 7.963 7.646 0.317 RESID 102 (V): N 120.092 120.092 118.828 1.264 RESID 102 (V): HA 3.777 3.777 3.480 0.297 RESID 102 (V): C 176.958 176.958 178.153 -1.195 RESID 102 (V): CA 67.405 67.405 66.160 1.245 RESID 102 (V): CB 31.836 31.836 31.119 0.717 RESID 102 (V): H 8.321 8.321 8.117 0.204 RESID 103 (K): N 120.226 120.226 118.104 2.122 RESID 103 (K): HA 3.926 3.926 4.042 -0.116 RESID 103 (K): C 178.354 178.354 178.820 -0.466 RESID 103 (K): CA 59.683 59.683 59.343 0.340 RESID 103 (K): CB 32.176 32.176 31.991 0.185 RESID 103 (K): H 8.266 8.266 8.265 0.001 RESID 104 (E): N 116.521 116.521 119.780 -3.259 RESID 104 (E): HA 3.961 3.961 4.022 -0.061 RESID 104 (E): C 178.628 178.628 178.738 -0.110 RESID 104 (E): CA 59.110 59.110 59.694 -0.584 RESID 104 (E): CB 29.725 29.725 29.196 0.529 RESID 104 (E): H 8.027 8.027 8.066 -0.039 RESID 105 (E): N 118.569 118.569 116.728 1.841 RESID 105 (E): HA 3.900 3.900 4.116 -0.216 RESID 105 (E): C 178.399 178.399 178.411 -0.012 RESID 105 (E): CA 58.265 58.265 58.082 0.183 RESID 105 (E): CB 29.773 29.773 29.227 0.546 RESID 105 (E): H 7.225 7.225 7.740 -0.515 RESID 106 (L): N 116.938 116.938 117.605 -0.667 RESID 106 (L): HA 4.033 4.033 4.364 -0.331 RESID 106 (L): C 179.770 179.770 178.933 0.837 RESID 106 (L): CA 56.925 56.925 56.391 0.534 RESID 106 (L): CB 40.285 40.285 42.298 -2.014 RESID 106 (L): H 8.273 8.273 7.217 1.056 RESID 107 (D): N 119.855 119.855 120.455 -0.600 RESID 107 (D): HA 4.548 4.548 4.395 0.153 RESID 107 (D): C 177.891 177.891 178.168 -0.277 RESID 107 (D): CA 55.933 55.933 57.236 -1.302 RESID 107 (D): CB 40.714 40.714 40.711 0.003 RESID 107 (D): H 8.286 8.286 8.767 -0.481 RESID 108 (R): N 118.853 118.853 116.753 2.100 RESID 108 (R): HA 4.081 4.081 4.300 -0.219 RESID 108 (R): C 177.325 177.325 177.535 -0.210 RESID 108 (R): CA 58.009 58.009 57.974 0.035 RESID 108 (R): CB 30.404 30.404 29.503 0.901 RESID 108 (R): H 7.406 7.406 7.655 -0.249 RESID 109 (D): N 119.636 119.636 117.836 1.800 RESID 109 (D): HA 4.535 4.535 4.636 -0.101 RESID 109 (D): C 176.758 176.758 177.685 -0.927 RESID 109 (D): CA 55.238 55.238 55.576 -0.338 RESID 109 (D): CB 40.745 40.745 42.660 -1.915 RESID 109 (D): H 7.853 7.853 7.709 0.144 RESID 110 (I): N 119.905 119.905 120.605 -0.700 RESID 110 (I): HA 4.104 4.104 3.772 0.332 RESID 110 (I): C 176.642 176.642 176.900 -0.258 RESID 110 (I): CA 61.776 61.776 64.538 -2.762 RESID 110 (I): CB 38.454 38.454 38.529 -0.075 RESID 110 (I): H 7.623 7.623 7.726 -0.103 RESID 111 (V): N 122.938 122.938 121.016 1.922 RESID 111 (V): HA 4.078 4.078 3.973 0.105 RESID 111 (V): C 176.668 176.668 175.557 1.111 RESID 111 (V): CA 63.037 63.037 62.517 0.520 RESID 111 (V): CB 32.482 32.482 32.092 0.390 RESID 111 (V): H 8.043 8.043 8.047 -0.004 RESID 112 (S): N 118.345 118.345 122.771 -4.426 RESID 112 (S): HA 4.417 4.417 4.280 0.137 RESID 112 (S): C 174.925 174.925 174.870 0.055 RESID 112 (S): CA 58.848 58.848 60.634 -1.786 RESID 112 (S): CB 63.551 63.551 63.549 0.002 RESID 112 (S): H 8.210 8.210 8.451 -0.241 RESID 113 (K): N 122.729 122.729 121.119 1.610 RESID 113 (K): HA 4.318 4.318 4.384 -0.066 RESID 113 (K): CA 56.596 56.596 55.878 0.718 RESID 113 (K): CB 32.846 32.846 31.944 0.902 RESID 113 (K): H 8.295 8.295 7.800 0.495 RESID 114 (N): N 119.243 119.243 121.825 -2.582 RESID 114 (N): HA 4.678 4.678 4.697 -0.019 RESID 114 (N): CA 53.483 53.483 52.835 0.648 RESID 114 (N): CB 38.858 38.858 39.838 -0.980 RESID 114 (N): H 8.372 8.372 8.706 -0.334 RESID 115 (N): N 119.155 119.155 118.845 0.310 RESID 115 (N): HA 4.682 4.682 4.980 -0.298 RESID 115 (N): C 174.877 174.877 173.446 1.431 RESID 115 (N): CA 53.483 53.483 53.137 0.346 RESID 115 (N): CB 38.858 38.858 37.631 1.227 RESID 115 (N): H 8.372 8.372 8.760 -0.388 RESID 116 (A): N 123.743 123.743 125.711 -1.968 RESID 116 (A): HA 4.329 4.329 4.563 -0.234 RESID 116 (A): C 177.574 177.574 174.799 2.775 RESID 116 (A): CA 52.693 52.693 52.315 0.378 RESID 116 (A): CB 19.347 19.347 20.969 -1.622 RESID 116 (A): H 8.116 8.116 8.056 0.060 RESID 117 (E): N 120.161 120.161 120.629 -0.468 RESID 117 (E): HA 4.273 4.273 4.406 -0.133 RESID 117 (E): C 175.557 175.557 174.936 0.621 RESID 117 (E): CA 56.659 56.659 56.798 -0.139 RESID 117 (E): CB 30.154 30.154 31.180 -1.026 RESID 117 (E): H 8.220 8.220 8.564 -0.344 N HA C CA CB H RESID 3 (M): 2.835 -0.155 -0.043 1.605 -2.693 1.022 RESID 4 (G): 1.599 ----- 0.042 0.334 ----- -0.358 RESID 5 (N): -3.431 0.232 -0.948 -1.872 -0.072 0.069 RESID 6 (E): 3.234 0.043 0.568 -0.609 -0.651 0.453 RESID 7 (Y): 6.537 0.034 1.417 -0.206 -1.960 0.459 RESID 8 (K): 3.435 -0.081 -1.826 -0.345 0.941 -0.690 RESID 9 (D): -0.489 0.094 0.863 -0.196 1.793 -0.593 RESID 10 (N): 0.704 -0.141 ----- 0.030 -0.614 0.402 RESID 11 (A): ----- 0.125 ----- 0.242 -0.444 ----- RESID 12 (Y): 1.088 0.035 2.143 -1.011 2.757 0.216 RESID 13 (I): -5.822 0.144 -0.322 0.814 -0.893 -0.024 RESID 14 (Y): -3.795 -0.238 -1.044 -1.473 0.892 0.205 RESID 15 (I): -1.296 -0.732 -1.056 -0.101 1.146 -0.074 RESID 16 (G): -0.045 ----- 0.286 0.339 ----- 0.655 RESID 17 (N): -2.664 0.333 1.388 -0.238 0.249 0.722 RESID 18 (L): -6.175 -0.456 2.945 0.543 -2.422 0.294 RESID 19 (N): 4.683 -0.348 1.076 2.306 -0.916 0.405 RESID 20 (R): 6.230 -0.072 -1.603 -0.892 -0.006 0.162 RESID 21 (E): 1.791 0.155 0.488 -0.622 1.530 0.783 RESID 22 (L): -6.903 0.300 1.729 0.299 1.004 -0.267 RESID 23 (T): -3.154 -0.232 -0.211 0.387 1.159 0.950 RESID 24 (E): -2.287 -0.503 0.318 2.997 -1.839 0.823 RESID 25 (G): -1.827 ----- -0.270 0.871 ----- -0.052 RESID 26 (D): 0.274 0.042 -0.028 0.721 0.813 0.467 RESID 27 (I): -1.949 -0.194 0.218 0.684 -0.202 0.398 RESID 28 (L): -1.351 0.016 1.023 0.056 0.659 0.155 RESID 29 (T): 7.898 0.089 -1.026 0.488 -0.449 0.870 RESID 30 (V): -0.237 -0.121 2.433 0.743 1.561 -0.092 RESID 31 (F): -6.930 -0.819 0.677 1.245 -1.421 -0.111 RESID 32 (S): 2.830 0.829 -3.777 1.061 1.419 -0.467 RESID 33 (E): -0.549 -1.856 -3.228 1.421 -1.677 -0.573 RESID 34 (Y): -9.440 -0.407 -1.745 -0.511 -0.083 -1.647 RESID 35 (G): -1.811 ----- -1.909 -0.350 ----- -0.049 RESID 36 (V): -0.244 -0.053 ----- 0.960 0.950 -0.151 RESID 37 (P): ----- 0.453 ----- -0.321 0.938 ----- RESID 38 (V): -3.225 0.341 ----- -1.482 -0.337 0.402 RESID 39 (D): -0.447 -0.228 1.272 0.362 -0.659 -0.102 RESID 40 (V): -1.918 0.000 -3.378 0.349 -1.252 -0.780 RESID 41 (I): 1.095 0.047 2.038 2.256 1.215 -0.312 RESID 42 (L): 2.056 -0.257 -0.604 0.109 -0.019 -0.184 RESID 43 (S): 0.953 -0.613 0.732 1.676 -0.184 -0.511 RESID 44 (R): 2.208 -0.329 -0.086 0.687 0.767 0.446 RESID 45 (D): 1.581 -0.212 0.056 0.349 0.967 0.243 RESID 46 (E): -0.821 -0.055 -1.015 0.207 -0.127 0.250 RESID 47 (N): -0.942 0.174 -0.387 0.095 0.602 0.542 RESID 48 (T): -5.953 0.010 0.826 -0.994 1.087 0.196 RESID 49 (G): 2.467 ----- 0.033 0.234 ----- 0.894 RESID 50 (E): 1.971 -0.194 0.242 1.687 1.266 -0.459 RESID 51 (S): -6.810 -0.171 1.307 -0.949 1.485 0.087 RESID 52 (Q): -0.793 0.160 0.402 -0.826 0.464 0.136 RESID 53 (G): -0.191 ----- -0.964 1.873 ----- 0.806 RESID 54 (F): -6.753 0.091 -1.645 -0.631 -2.379 -0.435 RESID 55 (A): 1.099 0.247 -1.407 -1.264 3.050 0.194 RESID 56 (Y): -1.043 -0.159 1.023 -1.095 -0.880 -0.002 RESID 57 (L): 1.227 -0.554 -1.809 0.836 0.486 -0.337 RESID 58 (K): 6.485 -0.545 -0.164 0.125 1.349 -0.940 RESID 59 (Y): 2.803 0.366 ----- -0.411 2.984 0.764 RESID 60 (E): 0.155 -0.196 -1.210 0.027 0.409 0.491 RESID 61 (D): 0.945 0.033 -0.064 -1.675 0.300 0.002 RESID 62 (Q): 1.463 0.074 1.063 -0.234 -1.055 0.065 RESID 63 (R): 2.808 -0.503 0.051 0.553 ----- -0.024 RESID 64 (S): 0.239 -0.494 -0.030 3.012 ----- 0.504 RESID 65 (T): -8.216 -0.048 -1.020 -1.124 -0.321 0.202 RESID 66 (I): 1.285 -0.206 -0.458 -0.680 0.760 -1.307 RESID 67 (L): -6.687 -0.136 1.595 -0.257 0.353 -0.593 RESID 68 (A): -0.442 0.185 -0.750 0.919 0.818 0.775 RESID 69 (V): 2.028 -0.376 1.370 0.708 0.088 0.598 RESID 70 (D): -0.037 -0.506 1.137 1.394 -1.972 0.532 RESID 71 (N): -5.491 0.247 0.415 0.418 1.876 -0.018 RESID 72 (L): -3.496 0.544 1.256 -0.711 0.280 0.857 RESID 73 (N): 1.945 -0.176 0.845 1.784 1.237 -0.465 RESID 74 (G): 1.401 ----- -1.045 0.812 ----- 0.593 RESID 75 (F): 0.256 -0.093 0.419 0.459 1.355 0.269 RESID 76 (K): -0.781 0.146 -0.433 0.557 0.711 -0.278 RESID 77 (I): -8.151 0.111 1.719 -0.383 1.631 -1.112 RESID 78 (G): 3.713 ----- 0.859 2.116 ----- 1.191 RESID 79 (G): -0.219 ----- -0.914 0.309 ----- 0.579 RESID 80 (R): -2.860 0.085 0.568 0.134 0.944 -0.285 RESID 81 (A): -0.694 -1.000 -0.387 0.957 -1.034 0.206 RESID 82 (L): 3.935 -0.551 1.398 1.464 0.539 0.546 RESID 83 (K): 0.712 -0.448 -0.545 0.967 -0.668 -1.003 RESID 84 (I): -2.669 0.150 -0.576 -1.712 -0.440 0.550 RESID 85 (D): -1.210 -0.058 1.007 0.719 0.838 -0.160 RESID 86 (H): 3.611 -0.632 0.488 1.460 -0.724 0.189 RESID 87 (T): 1.228 -0.285 ----- 0.121 -1.603 -0.254 RESID 88 (F): -0.942 0.521 3.057 -1.168 -1.562 -0.486 RESID 89 (Y): -0.012 -0.746 -0.282 1.165 -0.077 0.704 RESID 90 (R): 6.537 0.214 ----- -1.777 1.149 -1.470 RESID 91 (P): ----- 0.261 -0.046 0.080 1.591 ----- RESID 92 (K): -3.584 0.235 ----- -1.019 1.909 0.014 RESID 93 (R): ----- 0.028 0.329 0.096 -0.138 ----- RESID 94 (S): -0.328 -0.062 0.584 -0.518 -0.498 -0.170 RESID 95 (L): 1.649 -0.003 -1.762 0.378 0.091 -0.164 RESID 96 (Q): -2.087 -0.160 -0.061 1.066 0.514 -0.924 RESID 97 (K): -2.272 -0.017 0.249 1.238 -0.082 0.131 RESID 98 (Y): 1.492 0.011 -0.392 0.185 -1.095 -0.167 RESID 99 (Y): -0.254 0.981 ----- -4.544 -0.941 -0.001 RESID 100 (E): 0.122 0.079 -0.030 0.210 0.829 -0.318 RESID 101 (A): 0.588 0.269 1.956 -0.065 0.215 0.317 RESID 102 (V): 1.264 0.297 -1.195 1.245 0.717 0.204 RESID 103 (K): 2.122 -0.116 -0.466 0.340 0.185 0.001 RESID 104 (E): -3.259 -0.061 -0.110 -0.584 0.529 -0.039 RESID 105 (E): 1.841 -0.216 -0.012 0.183 0.546 -0.515 RESID 106 (L): -0.667 -0.331 0.837 0.534 -2.014 1.056 RESID 107 (D): -0.600 0.153 -0.277 -1.302 0.003 -0.481 RESID 108 (R): 2.100 -0.219 -0.210 0.035 0.901 -0.249 RESID 109 (D): 1.800 -0.101 -0.927 -0.338 -1.915 0.144 RESID 110 (I): -0.700 0.332 -0.258 -2.762 -0.075 -0.103 RESID 111 (V): 1.922 0.105 1.111 0.520 0.390 -0.004 RESID 112 (S): -4.426 0.137 0.055 -1.786 0.002 -0.241 RESID 113 (K): 1.610 -0.066 ----- 0.718 0.902 0.495 RESID 114 (N): -2.582 -0.019 ----- 0.648 -0.980 -0.334 RESID 115 (N): 0.310 -0.298 1.431 0.346 1.227 -0.388 RESID 116 (A): -1.968 -0.234 2.775 0.378 -1.622 0.060 RESID 117 (E): -0.468 -0.133 0.621 -0.139 -1.026 -0.344 DATA CS_STAT_INFO N RMS: 3.283 ppm Count: 111 Average Difference: 0.344 +/- 3.279 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 125 Average Difference: 0.045 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.244 ppm Count: 104 Average Difference: -0.099 +/- 1.246 ppm DATA CS_STAT_INFO CA RMS: 1.112 ppm Count: 116 Average Difference: -0.156 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 1.193 ppm Count: 105 Average Difference: -0.166 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 111 Average Difference: -0.042 +/- 0.543 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 5.178 -0.838 RESID 2 (A): C 177.830 177.830 175.775 2.055 RESID 2 (A): CA 52.693 52.693 51.941 0.753 RESID 2 (A): CB 19.359 19.359 21.235 -1.876 RESID 3 (M): N 119.580 119.580 121.531 -1.951 RESID 3 (M): HA 4.482 4.482 4.854 -0.372 RESID 3 (M): C 176.714 176.714 176.704 0.010 RESID 3 (M): CA 55.590 55.590 54.405 1.185 RESID 3 (M): CB 32.922 32.922 34.942 -2.020 RESID 3 (M): H 8.451 8.451 9.274 -0.823 RESID 4 (G): N 109.951 109.951 107.854 2.097 RESID 4 (G): C 174.082 174.082 174.072 0.010 RESID 4 (G): CA 45.466 45.466 46.011 -0.545 RESID 4 (G): H 8.400 8.400 9.032 -0.632 RESID 5 (N): N 118.667 118.667 115.350 3.317 RESID 5 (N): HA 4.684 4.684 4.531 0.153 RESID 5 (N): C 175.489 175.489 175.848 -0.359 RESID 5 (N): CA 53.501 53.501 54.292 -0.791 RESID 5 (N): CB 38.966 38.966 38.380 0.586 RESID 5 (N): H 8.378 8.378 8.613 -0.235 RESID 6 (E): N 120.908 120.908 120.209 0.699 RESID 6 (E): HA 4.166 4.166 4.076 0.090 RESID 6 (E): C 176.336 176.336 175.513 0.823 RESID 6 (E): CA 57.269 57.269 57.031 0.238 RESID 6 (E): CB 29.736 29.736 28.974 0.762 RESID 6 (E): H 8.620 8.620 8.424 0.196 RESID 7 (Y): N 120.339 120.339 120.516 -0.177 RESID 7 (Y): HA 4.500 4.500 4.726 -0.226 RESID 7 (Y): C 175.808 175.808 175.469 0.339 RESID 7 (Y): CA 58.151 58.151 56.305 1.846 RESID 7 (Y): CB 38.194 38.194 38.072 0.122 RESID 7 (Y): H 8.045 8.045 7.874 0.171 RESID 8 (K): N 121.700 121.700 122.873 -1.173 RESID 8 (K): HA 4.150 4.150 4.178 -0.028 RESID 8 (K): C 175.868 175.868 176.574 -0.706 RESID 8 (K): CA 56.562 56.562 56.447 0.115 RESID 8 (K): CB 33.158 33.158 32.658 0.500 RESID 8 (K): H 7.829 7.829 8.332 -0.503 RESID 9 (D): N 119.811 119.811 117.245 2.566 RESID 9 (D): HA 4.638 4.638 4.595 0.043 RESID 9 (D): C 175.972 175.972 176.132 -0.160 RESID 9 (D): CA 54.624 54.624 54.680 -0.056 RESID 9 (D): CB 41.539 41.539 41.001 0.538 RESID 9 (D): H 8.137 8.137 8.422 -0.285 RESID 10 (N): N 119.794 119.794 120.417 -0.623 RESID 10 (N): HA 4.972 4.972 4.660 0.312 RESID 10 (N): CA 52.845 52.845 53.667 -0.822 RESID 10 (N): CB 38.759 38.759 38.898 -0.139 RESID 10 (N): H 8.292 8.292 7.600 0.692 RESID 11 (A): HA 4.603 4.603 4.341 0.262 RESID 11 (A): CA 53.249 53.249 53.770 -0.521 RESID 11 (A): CB 19.188 19.188 19.430 -0.242 RESID 12 (Y): N 118.889 118.889 119.502 -0.613 RESID 12 (Y): HA 5.144 5.144 5.331 -0.187 RESID 12 (Y): C 177.773 177.773 175.878 1.895 RESID 12 (Y): CA 57.183 57.183 58.989 -1.806 RESID 12 (Y): CB 42.582 42.582 39.198 3.384 RESID 12 (Y): H 8.057 8.057 8.153 -0.096 RESID 13 (I): N 112.765 112.765 119.095 -6.330 RESID 13 (I): HA 5.154 5.154 5.129 0.025 RESID 13 (I): C 174.312 174.312 174.494 -0.182 RESID 13 (I): CA 60.036 60.036 58.970 1.066 RESID 13 (I): CB 39.896 39.896 41.662 -1.766 RESID 13 (I): H 9.310 9.310 9.310 0.000 RESID 14 (Y): N 124.417 124.417 126.927 -2.510 RESID 14 (Y): HA 4.707 4.707 4.896 -0.189 RESID 14 (Y): C 173.058 173.058 173.730 -0.672 RESID 14 (Y): CA 56.212 56.212 57.156 -0.944 RESID 14 (Y): CB 40.219 40.219 39.872 0.347 RESID 14 (Y): H 9.252 9.252 9.100 0.152 RESID 15 (I): N 127.660 127.660 127.937 -0.277 RESID 15 (I): HA 4.265 4.265 4.867 -0.602 RESID 15 (I): C 173.705 173.705 174.398 -0.693 RESID 15 (I): CA 59.486 59.486 59.578 -0.092 RESID 15 (I): CB 40.002 40.002 39.428 0.573 RESID 15 (I): H 8.558 8.558 8.596 -0.038 RESID 16 (G): N 112.792 112.792 112.412 0.380 RESID 16 (G): C 173.110 173.110 172.937 0.173 RESID 16 (G): CA 43.249 43.249 42.954 0.295 RESID 16 (G): H 9.516 9.516 8.815 0.701 RESID 17 (N): N 115.139 115.139 117.098 -1.959 RESID 17 (N): HA 4.396 4.396 4.168 0.228 RESID 17 (N): C 174.854 174.854 174.101 0.753 RESID 17 (N): CA 53.236 53.236 53.699 -0.463 RESID 17 (N): CB 37.933 37.933 37.724 0.209 RESID 17 (N): H 8.511 8.511 8.339 0.172 RESID 18 (L): N 114.660 114.660 119.132 -4.472 RESID 18 (L): HA 4.036 4.036 4.493 -0.457 RESID 18 (L): C 178.161 178.161 175.973 2.188 RESID 18 (L): CA 53.884 53.884 53.666 0.218 RESID 18 (L): CB 42.562 42.562 44.017 -1.455 RESID 18 (L): H 7.839 7.839 7.510 0.329 RESID 19 (N): N 122.707 122.707 119.242 3.465 RESID 19 (N): HA 4.363 4.363 4.592 -0.229 RESID 19 (N): C 178.037 178.037 176.669 1.368 RESID 19 (N): CA 54.604 54.604 53.455 1.149 RESID 19 (N): CB 38.812 38.812 39.740 -0.928 RESID 19 (N): H 8.779 8.779 8.600 0.179 RESID 20 (R): N 128.724 128.724 121.194 7.530 RESID 20 (R): HA 3.853 3.853 4.021 -0.168 RESID 20 (R): C 175.612 175.612 176.200 -0.588 RESID 20 (R): CA 58.774 58.774 58.596 0.178 RESID 20 (R): CB 29.684 29.684 30.141 -0.457 RESID 20 (R): H 8.954 8.954 8.851 0.103 RESID 21 (E): N 117.609 117.609 115.634 1.975 RESID 21 (E): HA 4.273 4.273 4.235 0.038 RESID 21 (E): C 177.285 177.285 176.216 1.069 RESID 21 (E): CA 56.782 56.782 55.797 0.985 RESID 21 (E): CB 30.498 30.498 28.784 1.714 RESID 21 (E): H 9.092 9.092 8.273 0.819 RESID 22 (L): N 116.169 116.169 123.078 -6.909 RESID 22 (L): HA 4.556 4.556 4.508 0.048 RESID 22 (L): C 178.328 178.328 176.098 2.230 RESID 22 (L): CA 55.656 55.656 54.375 1.281 RESID 22 (L): CB 42.226 42.226 41.576 0.650 RESID 22 (L): H 7.208 7.208 7.455 -0.247 RESID 23 (T): N 113.733 113.733 117.713 -3.980 RESID 23 (T): HA 4.349 4.349 4.641 -0.292 RESID 23 (T): C 175.225 175.225 175.190 0.035 RESID 23 (T): CA 59.960 59.960 59.415 0.545 RESID 23 (T): CB 72.172 72.172 70.672 1.500 RESID 23 (T): H 8.732 8.732 8.150 0.582 RESID 24 (E): N 119.838 119.838 122.196 -2.358 RESID 24 (E): HA 3.657 3.657 4.009 -0.352 RESID 24 (E): C 178.983 178.983 179.012 -0.029 RESID 24 (E): CA 63.571 63.571 60.759 2.812 RESID 24 (E): CB 27.346 27.346 29.147 -1.801 RESID 24 (E): H 9.761 9.761 9.020 0.741 RESID 25 (G): N 104.462 104.462 106.178 -1.716 RESID 25 (G): C 175.139 175.139 175.730 -0.591 RESID 25 (G): CA 47.605 47.605 46.618 0.987 RESID 25 (G): H 8.486 8.486 8.528 -0.042 RESID 26 (D): N 123.296 123.296 123.292 0.004 RESID 26 (D): HA 4.570 4.570 4.504 0.066 RESID 26 (D): C 178.135 178.135 178.307 -0.172 RESID 26 (D): CA 57.812 57.812 56.922 0.890 RESID 26 (D): CB 41.885 41.885 41.058 0.827 RESID 26 (D): H 7.960 7.960 7.635 0.325 RESID 27 (I): N 118.853 118.853 120.811 -1.958 RESID 27 (I): HA 3.607 3.607 3.772 -0.165 RESID 27 (I): C 178.424 178.424 178.212 0.212 RESID 27 (I): CA 65.741 65.741 65.150 0.591 RESID 27 (I): CB 37.712 37.712 37.896 -0.184 RESID 27 (I): H 8.159 8.159 7.609 0.550 RESID 28 (L): N 118.549 118.549 119.667 -1.118 RESID 28 (L): HA 3.904 3.904 3.943 -0.039 RESID 28 (L): C 180.057 180.057 179.348 0.709 RESID 28 (L): CA 58.531 58.531 58.260 0.271 RESID 28 (L): CB 41.945 41.945 41.253 0.692 RESID 28 (L): H 8.414 8.414 8.208 0.206 RESID 29 (T): N 122.156 122.156 115.073 7.083 RESID 29 (T): HA 4.032 4.032 4.029 0.003 RESID 29 (T): C 175.113 175.113 176.395 -1.282 RESID 29 (T): CA 66.754 66.754 66.351 0.403 RESID 29 (T): CB 68.490 68.490 68.830 -0.340 RESID 29 (T): H 8.715 8.715 8.012 0.703 RESID 30 (V): N 116.487 116.487 116.440 0.047 RESID 30 (V): HA 3.831 3.831 4.019 -0.188 RESID 30 (V): C 179.968 179.968 177.813 2.155 RESID 30 (V): CA 65.515 65.515 64.776 0.739 RESID 30 (V): CB 33.044 33.044 31.452 1.592 RESID 30 (V): H 7.713 7.713 7.798 -0.085 RESID 31 (F): N 113.658 113.658 120.093 -6.435 RESID 31 (F): HA 3.867 3.867 4.667 -0.800 RESID 31 (F): C 179.577 179.577 178.456 1.121 RESID 31 (F): CA 62.403 62.403 61.038 1.365 RESID 31 (F): CB 37.313 37.313 38.725 -1.412 RESID 31 (F): H 8.876 8.876 9.103 -0.227 RESID 32 (S): N 118.635 118.635 115.747 2.888 RESID 32 (S): HA 5.381 5.381 4.668 0.713 RESID 32 (S): C 172.662 172.662 176.322 -3.660 RESID 32 (S): CA 61.338 61.338 60.239 1.099 RESID 32 (S): CB 63.875 63.875 62.585 1.290 RESID 32 (S): H 8.106 8.106 8.393 -0.287 RESID 33 (E): N 121.234 121.234 121.549 -0.315 RESID 33 (E): HA 2.157 2.157 4.137 -1.980 RESID 33 (E): C 174.223 174.223 177.422 -3.199 RESID 33 (E): CA 59.640 59.640 58.141 1.499 RESID 33 (E): CB 27.831 27.831 29.805 -1.974 RESID 33 (E): H 6.964 6.964 7.773 -0.809 RESID 34 (Y): N 107.930 107.930 117.525 -9.595 RESID 34 (Y): HA 4.153 4.153 4.522 -0.369 RESID 34 (Y): C 173.208 173.208 175.128 -1.920 RESID 34 (Y): CA 57.329 57.329 58.085 -0.756 RESID 34 (Y): CB 38.878 38.878 39.382 -0.504 RESID 34 (Y): H 6.229 6.229 7.866 -1.637 RESID 35 (G): N 103.542 103.542 105.967 -2.425 RESID 35 (G): C 170.379 170.379 172.358 -1.979 RESID 35 (G): CA 44.679 44.679 44.765 -0.086 RESID 35 (G): H 7.257 7.257 7.238 0.019 RESID 36 (V): N 120.446 120.446 121.598 -1.152 RESID 36 (V): HA 4.504 4.504 4.579 -0.075 RESID 36 (V): CA 59.715 59.715 59.186 0.529 RESID 36 (V): CB 34.031 34.031 32.453 1.578 RESID 36 (V): H 8.438 8.438 8.376 0.062 RESID 37 (P): HA 4.703 4.703 4.180 0.523 RESID 37 (P): CA 62.374 62.374 62.400 -0.026 RESID 37 (P): CB 32.071 32.071 31.451 0.620 RESID 38 (V): N 113.929 113.929 117.746 -3.817 RESID 38 (V): HA 4.482 4.482 4.195 0.287 RESID 38 (V): CA 60.454 60.454 61.919 -1.465 RESID 38 (V): CB 32.504 32.504 32.984 -0.480 RESID 38 (V): H 8.966 8.966 8.643 0.323 RESID 39 (D): N 118.213 118.213 118.377 -0.164 RESID 39 (D): HA 4.675 4.675 4.862 -0.187 RESID 39 (D): C 174.637 174.637 173.556 1.081 RESID 39 (D): CA 54.688 54.688 54.197 0.491 RESID 39 (D): CB 43.807 43.807 44.301 -0.494 RESID 39 (D): H 7.500 7.500 7.749 -0.249 RESID 40 (V): N 121.576 121.576 123.116 -1.540 RESID 40 (V): HA 4.991 4.991 4.887 0.104 RESID 40 (V): C 170.562 170.562 173.116 -2.554 RESID 40 (V): CA 60.358 60.358 60.062 0.296 RESID 40 (V): CB 34.219 34.219 34.879 -0.660 RESID 40 (V): H 7.657 7.657 8.524 -0.867 RESID 41 (I): N 125.384 125.384 121.649 3.735 RESID 41 (I): HA 4.818 4.818 4.568 0.250 RESID 41 (I): C 175.425 175.425 172.641 2.784 RESID 41 (I): CA 61.490 61.490 59.247 2.243 RESID 41 (I): CB 42.556 42.556 41.349 1.207 RESID 41 (I): H 8.901 8.901 8.810 0.091 RESID 42 (L): N 128.888 128.888 125.788 3.100 RESID 42 (L): HA 4.461 4.461 4.838 -0.377 RESID 42 (L): C 174.934 174.934 175.536 -0.602 RESID 42 (L): CA 53.377 53.377 52.860 0.517 RESID 42 (L): CB 43.539 43.539 45.129 -1.590 RESID 42 (L): H 8.344 8.344 8.955 -0.611 RESID 43 (S): N 122.818 122.818 121.326 1.492 RESID 43 (S): HA 3.876 3.876 4.491 -0.615 RESID 43 (S): C 173.869 173.869 173.115 0.754 RESID 43 (S): CA 59.688 59.688 57.971 1.717 RESID 43 (S): CB 62.673 62.673 63.171 -0.498 RESID 43 (S): H 8.362 8.362 9.069 -0.707 RESID 44 (R): N 128.045 128.045 127.294 0.751 RESID 44 (R): HA 4.829 4.829 4.900 -0.071 RESID 44 (R): C 175.031 175.031 175.563 -0.532 RESID 44 (R): CA 54.062 54.062 54.284 -0.222 RESID 44 (R): CB 34.298 34.298 33.371 0.927 RESID 44 (R): H 8.079 8.079 7.694 0.385 RESID 45 (D): N 123.491 123.491 122.623 0.868 RESID 45 (D): HA 4.237 4.237 4.407 -0.170 RESID 45 (D): C 177.487 177.487 176.890 0.597 RESID 45 (D): CA 54.917 54.917 54.974 -0.057 RESID 45 (D): CB 43.611 43.611 42.516 1.095 RESID 45 (D): H 8.663 8.663 8.653 0.010 RESID 46 (E): N 125.446 125.446 124.930 0.516 RESID 46 (E): HA 3.907 3.907 4.066 -0.159 RESID 46 (E): C 175.655 175.655 176.325 -0.670 RESID 46 (E): CA 58.873 58.873 57.648 1.224 RESID 46 (E): CB 29.654 29.654 29.743 -0.089 RESID 46 (E): H 9.007 9.007 8.768 0.239 RESID 47 (N): N 115.343 115.343 116.780 -1.437 RESID 47 (N): HA 4.884 4.884 4.710 0.174 RESID 47 (N): C 176.665 176.665 176.598 0.067 RESID 47 (N): CA 54.939 54.939 54.861 0.078 RESID 47 (N): CB 40.230 40.230 40.370 -0.140 RESID 47 (N): H 8.947 8.947 8.465 0.482 RESID 48 (T): N 107.604 107.604 112.496 -4.892 RESID 48 (T): HA 4.468 4.468 4.566 -0.098 RESID 48 (T): C 176.465 176.465 175.179 1.286 RESID 48 (T): CA 61.555 61.555 62.132 -0.577 RESID 48 (T): CB 71.342 71.342 70.447 0.895 RESID 48 (T): H 8.450 8.450 8.953 -0.503 RESID 49 (G): N 111.809 111.809 110.246 1.563 RESID 49 (G): C 173.193 173.193 173.127 0.066 RESID 49 (G): CA 45.723 45.723 45.453 0.270 RESID 49 (G): H 8.632 8.632 7.931 0.701 RESID 50 (E): N 120.089 120.089 119.112 0.977 RESID 50 (E): HA 4.133 4.133 4.289 -0.156 RESID 50 (E): C 176.586 176.586 175.926 0.660 RESID 50 (E): CA 56.532 56.532 54.752 1.780 RESID 50 (E): CB 31.084 31.084 30.309 0.774 RESID 50 (E): H 7.825 7.825 7.692 0.133 RESID 51 (S): N 115.686 115.686 117.630 -1.944 RESID 51 (S): HA 4.273 4.273 4.328 -0.055 RESID 51 (S): C 176.516 176.516 174.762 1.754 RESID 51 (S): CA 58.415 58.415 58.686 -0.271 RESID 51 (S): CB 64.668 64.668 63.452 1.216 RESID 51 (S): H 8.871 8.871 8.937 -0.066 RESID 52 (Q): N 123.284 123.284 125.339 -2.055 RESID 52 (Q): HA 4.491 4.491 4.347 0.144 RESID 52 (Q): C 177.471 177.471 176.749 0.722 RESID 52 (Q): CA 55.147 55.147 55.799 -0.652 RESID 52 (Q): CB 29.880 29.880 29.459 0.421 RESID 52 (Q): H 9.103 9.103 8.892 0.211 RESID 53 (G): N 105.865 105.865 107.857 -1.992 RESID 53 (G): C 172.010 172.010 172.807 -0.797 RESID 53 (G): CA 46.645 46.645 45.489 1.156 RESID 53 (G): H 8.888 8.888 7.715 1.173 RESID 54 (F): N 112.097 112.097 118.665 -6.568 RESID 54 (F): HA 5.346 5.346 5.292 0.054 RESID 54 (F): C 171.548 171.548 173.278 -1.730 RESID 54 (F): CA 55.671 55.671 55.981 -0.310 RESID 54 (F): CB 40.680 40.680 42.731 -2.051 RESID 54 (F): H 6.879 6.879 7.267 -0.388 RESID 55 (A): N 122.332 122.332 122.049 0.283 RESID 55 (A): HA 5.123 5.123 4.929 0.194 RESID 55 (A): C 173.074 173.074 174.530 -1.456 RESID 55 (A): CA 49.529 49.529 50.698 -1.169 RESID 55 (A): CB 25.739 25.739 22.784 2.955 RESID 55 (A): H 9.051 9.051 8.907 0.144 RESID 56 (Y): N 115.022 115.022 116.147 -1.125 RESID 56 (Y): HA 5.674 5.674 5.867 -0.193 RESID 56 (Y): C 175.292 175.292 174.144 1.148 RESID 56 (Y): CA 55.581 55.581 56.843 -1.262 RESID 56 (Y): CB 42.347 42.347 43.129 -0.782 RESID 56 (Y): H 9.007 9.007 9.058 -0.051 RESID 57 (L): N 122.695 122.695 121.473 1.222 RESID 57 (L): HA 4.759 4.759 5.050 -0.291 RESID 57 (L): C 172.173 172.173 174.067 -1.894 RESID 57 (L): CA 54.816 54.816 53.722 1.094 RESID 57 (L): CB 46.906 46.906 46.286 0.620 RESID 57 (L): H 8.648 8.648 9.050 -0.402 RESID 58 (K): N 125.954 125.954 122.234 3.720 RESID 58 (K): HA 4.465 4.465 5.137 -0.672 RESID 58 (K): C 174.900 174.900 174.985 -0.085 RESID 58 (K): CA 54.623 54.623 54.389 0.234 RESID 58 (K): CB 36.546 36.546 35.773 0.773 RESID 58 (K): H 7.948 7.948 8.688 -0.740 RESID 59 (Y): N 126.396 126.396 124.614 1.782 RESID 59 (Y): HA 5.100 5.100 4.633 0.467 RESID 59 (Y): CA 57.974 57.974 58.036 -0.062 RESID 59 (Y): CB 42.498 42.498 39.864 2.634 RESID 59 (Y): H 9.007 9.007 8.352 0.655 RESID 60 (E): N 120.848 120.848 120.050 0.798 RESID 60 (E): HA 3.873 3.873 4.060 -0.187 RESID 60 (E): C 175.081 175.081 175.856 -0.775 RESID 60 (E): CA 59.053 59.053 58.548 0.505 RESID 60 (E): CB 30.867 30.867 30.475 0.392 RESID 60 (E): H 8.973 8.973 8.757 0.216 RESID 61 (D): N 117.604 117.604 117.347 0.257 RESID 61 (D): HA 4.866 4.866 4.788 0.078 RESID 61 (D): C 176.598 176.598 176.778 -0.180 RESID 61 (D): CA 51.112 51.112 52.892 -1.780 RESID 61 (D): CB 43.424 43.424 43.057 0.367 RESID 61 (D): H 8.017 8.017 8.090 -0.073 RESID 62 (Q): N 126.427 126.427 124.986 1.441 RESID 62 (Q): HA 4.270 4.270 4.284 -0.014 RESID 62 (Q): C 178.514 178.514 177.076 1.438 RESID 62 (Q): CA 58.505 58.505 57.871 0.634 RESID 62 (Q): CB 27.973 27.973 28.325 -0.352 RESID 62 (Q): H 9.007 9.007 8.897 0.110 RESID 63 (R): N 121.369 121.369 120.887 0.482 RESID 63 (R): HA 3.720 3.720 4.087 -0.367 RESID 63 (R): C 178.566 178.566 178.626 -0.060 RESID 63 (R): CA 59.082 59.082 58.466 0.616 RESID 63 (R): H 9.013 9.013 9.293 -0.280 RESID 64 (S): N 115.216 115.216 113.423 1.793 RESID 64 (S): HA 3.746 3.746 4.148 -0.402 RESID 64 (S): C 175.695 175.695 175.895 -0.200 RESID 64 (S): CA 63.651 63.651 60.862 2.789 RESID 64 (S): H 8.207 8.207 7.727 0.480 RESID 65 (T): N 111.402 111.402 119.934 -8.532 RESID 65 (T): HA 3.785 3.785 4.149 -0.364 RESID 65 (T): C 175.556 175.556 176.432 -0.876 RESID 65 (T): CA 66.178 66.178 67.338 -1.160 RESID 65 (T): CB 68.414 68.414 68.772 -0.358 RESID 65 (T): H 7.640 7.640 7.239 0.401 RESID 66 (I): N 122.905 122.905 121.641 1.264 RESID 66 (I): HA 3.702 3.702 3.916 -0.214 RESID 66 (I): C 177.292 177.292 178.163 -0.871 RESID 66 (I): CA 64.254 64.254 65.432 -1.178 RESID 66 (I): CB 38.399 38.399 37.670 0.729 RESID 66 (I): H 6.702 6.702 8.608 -1.906 RESID 67 (L): N 114.425 114.425 120.958 -6.533 RESID 67 (L): HA 3.730 3.730 3.969 -0.239 RESID 67 (L): C 179.641 179.641 178.274 1.367 RESID 67 (L): CA 57.587 57.587 57.900 -0.313 RESID 67 (L): CB 41.682 41.682 41.358 0.324 RESID 67 (L): H 6.975 6.975 7.737 -0.762 RESID 68 (A): N 120.639 120.639 121.722 -1.083 RESID 68 (A): HA 3.435 3.435 3.083 0.352 RESID 68 (A): C 179.087 179.087 179.626 -0.539 RESID 68 (A): CA 55.736 55.736 54.794 0.942 RESID 68 (A): CB 19.013 19.013 17.983 1.030 RESID 68 (A): H 8.225 8.225 8.163 0.062 RESID 69 (V): N 118.866 118.866 118.211 0.655 RESID 69 (V): HA 3.239 3.239 3.468 -0.229 RESID 69 (V): C 178.798 178.798 178.178 0.620 RESID 69 (V): CA 67.025 67.025 66.710 0.315 RESID 69 (V): CB 31.837 31.837 31.639 0.198 RESID 69 (V): H 8.162 8.162 8.128 0.034 RESID 70 (D): N 117.230 117.230 117.811 -0.581 RESID 70 (D): HA 4.054 4.054 4.408 -0.354 RESID 70 (D): C 178.297 178.297 177.055 1.242 RESID 70 (D): CA 57.269 57.269 57.074 0.195 RESID 70 (D): CB 39.622 39.622 41.368 -1.746 RESID 70 (D): H 8.262 8.262 8.189 0.073 RESID 71 (N): N 111.214 111.214 115.977 -4.763 RESID 71 (N): HA 4.863 4.863 4.611 0.252 RESID 71 (N): C 176.614 176.614 177.163 -0.549 RESID 71 (N): CA 55.601 55.601 54.980 0.621 RESID 71 (N): CB 41.600 41.600 39.448 2.152 RESID 71 (N): H 7.541 7.541 7.999 -0.458 RESID 72 (L): N 116.127 116.127 118.409 -2.282 RESID 72 (L): HA 4.649 4.649 4.182 0.467 RESID 72 (L): C 177.465 177.465 176.247 1.218 RESID 72 (L): CA 54.351 54.351 55.465 -1.114 RESID 72 (L): CB 42.548 42.548 41.996 0.552 RESID 72 (L): H 8.323 8.323 7.828 0.495 RESID 73 (N): N 118.792 118.792 117.478 1.314 RESID 73 (N): HA 4.411 4.411 4.733 -0.322 RESID 73 (N): C 177.085 177.085 176.221 0.864 RESID 73 (N): CA 56.554 56.554 54.451 2.103 RESID 73 (N): CB 39.458 39.458 38.523 0.935 RESID 73 (N): H 6.965 6.965 7.484 -0.519 RESID 74 (G): N 115.779 115.779 114.282 1.497 RESID 74 (G): C 172.848 172.848 173.750 -0.902 RESID 74 (G): CA 45.758 45.758 44.862 0.895 RESID 74 (G): H 9.389 9.389 8.251 1.138 RESID 75 (F): N 123.194 123.194 123.589 -0.395 RESID 75 (F): HA 4.287 4.287 4.426 -0.139 RESID 75 (F): C 174.778 174.778 174.090 0.688 RESID 75 (F): CA 58.873 58.873 58.158 0.715 RESID 75 (F): CB 41.602 41.602 40.181 1.421 RESID 75 (F): H 8.133 8.133 8.099 0.034 RESID 76 (K): N 127.364 127.364 128.131 -0.767 RESID 76 (K): HA 4.671 4.671 4.595 0.076 RESID 76 (K): C 175.286 175.286 175.615 -0.329 RESID 76 (K): CA 56.252 56.252 55.520 0.732 RESID 76 (K): CB 33.201 33.201 32.947 0.254 RESID 76 (K): H 7.596 7.596 8.054 -0.458 RESID 77 (I): N 120.094 120.094 127.464 -7.370 RESID 77 (I): HA 4.358 4.358 4.173 0.185 RESID 77 (I): C 177.519 177.519 175.815 1.704 RESID 77 (I): CA 60.503 60.503 60.836 -0.333 RESID 77 (I): CB 40.636 40.636 39.017 1.619 RESID 77 (I): H 8.004 8.004 9.033 -1.029 RESID 78 (G): N 119.932 119.932 116.358 3.574 RESID 78 (G): C 175.944 175.944 175.007 0.937 RESID 78 (G): CA 47.219 47.219 45.116 2.103 RESID 78 (G): H 10.183 10.183 8.979 1.204 RESID 79 (G): N 104.505 104.505 104.679 -0.174 RESID 79 (G): C 173.347 173.347 173.792 -0.445 RESID 79 (G): CA 45.092 45.092 44.712 0.380 RESID 79 (G): H 8.892 8.892 8.365 0.527 RESID 80 (R): N 119.144 119.144 119.765 -0.621 RESID 80 (R): HA 4.666 4.666 4.699 -0.033 RESID 80 (R): C 174.693 174.693 174.030 0.663 RESID 80 (R): CA 54.678 54.678 54.149 0.529 RESID 80 (R): CB 33.407 33.407 32.425 0.982 RESID 80 (R): H 7.281 7.281 7.439 -0.158 RESID 81 (A): N 126.229 126.229 125.696 0.533 RESID 81 (A): HA 4.201 4.201 5.231 -1.030 RESID 81 (A): C 176.967 176.967 177.472 -0.505 RESID 81 (A): CA 51.129 51.129 50.108 1.021 RESID 81 (A): CB 19.200 19.200 20.097 -0.897 RESID 81 (A): H 8.673 8.673 8.445 0.228 RESID 82 (L): N 125.471 125.471 121.533 3.938 RESID 82 (L): HA 4.424 4.424 4.721 -0.297 RESID 82 (L): C 177.436 177.436 176.001 1.435 RESID 82 (L): CA 56.150 56.150 54.695 1.455 RESID 82 (L): CB 43.273 43.273 42.757 0.516 RESID 82 (L): H 8.702 8.702 8.311 0.391 RESID 83 (K): N 123.609 123.609 121.573 2.036 RESID 83 (K): HA 5.005 5.005 4.739 0.266 RESID 83 (K): C 174.759 174.759 174.698 0.061 RESID 83 (K): CA 54.785 54.785 54.480 0.305 RESID 83 (K): CB 34.446 34.446 34.197 0.249 RESID 83 (K): H 7.853 7.853 8.712 -0.859 RESID 84 (I): N 125.547 125.547 127.210 -1.663 RESID 84 (I): HA 5.699 5.699 5.534 0.165 RESID 84 (I): C 174.989 174.989 175.738 -0.749 RESID 84 (I): CA 58.419 58.419 59.753 -1.334 RESID 84 (I): CB 40.367 40.367 41.321 -0.954 RESID 84 (I): H 8.719 8.719 8.612 0.107 RESID 85 (D): N 124.650 124.650 122.270 2.380 RESID 85 (D): HA 5.004 5.004 4.979 0.025 RESID 85 (D): C 175.302 175.302 174.396 0.906 RESID 85 (D): CA 52.481 52.481 52.452 0.029 RESID 85 (D): CB 45.469 45.469 44.870 0.599 RESID 85 (D): H 8.826 8.826 8.816 0.010 RESID 86 (H): N 121.936 121.936 119.795 2.141 RESID 86 (H): HA 4.703 4.703 5.060 -0.357 RESID 86 (H): C 175.216 175.216 174.780 0.436 RESID 86 (H): CA 57.944 57.944 56.206 1.738 RESID 86 (H): CB 31.480 31.480 30.680 0.800 RESID 86 (H): H 8.909 8.909 8.540 0.369 RESID 87 (T): N 116.612 116.612 119.627 -3.015 RESID 87 (T): HA 4.688 4.688 4.725 -0.037 RESID 87 (T): CA 61.030 61.030 61.026 0.004 RESID 87 (T): CB 69.903 69.903 70.785 -0.882 RESID 87 (T): H 8.521 8.521 8.554 -0.033 RESID 88 (F): N 123.233 123.233 130.097 -6.864 RESID 88 (F): HA 5.294 5.294 4.791 0.503 RESID 88 (F): C 176.452 176.452 173.814 2.638 RESID 88 (F): CA 55.933 55.933 56.606 -0.673 RESID 88 (F): CB 41.113 41.113 40.419 0.694 RESID 88 (F): H 8.145 8.145 8.814 -0.669 RESID 89 (Y): N 122.872 122.872 124.114 -1.242 RESID 89 (Y): HA 4.074 4.074 4.702 -0.628 RESID 89 (Y): C 173.089 173.089 174.366 -1.277 RESID 89 (Y): CA 57.529 57.529 55.229 2.300 RESID 89 (Y): CB 39.808 39.808 39.719 0.089 RESID 89 (Y): H 8.242 8.242 7.690 0.552 RESID 90 (R): N 128.867 128.867 121.878 6.989 RESID 90 (R): HA 4.429 4.429 4.027 0.402 RESID 90 (R): CA 51.568 51.568 53.179 -1.611 RESID 90 (R): CB 30.994 30.994 29.079 1.915 RESID 90 (R): H 7.018 7.018 8.490 -1.472 RESID 91 (P): HA 4.190 4.190 3.819 0.371 RESID 91 (P): C 176.284 176.284 176.413 -0.129 RESID 91 (P): CA 62.489 62.489 62.583 -0.094 RESID 91 (P): CB 33.047 33.047 31.475 1.572 RESID 92 (K): N 119.987 119.987 123.899 -3.912 RESID 92 (K): HA 4.682 4.682 4.095 0.587 RESID 92 (K): CA 54.687 54.687 56.357 -1.670 RESID 92 (K): CB 35.059 35.059 33.206 1.853 RESID 92 (K): H 8.672 8.672 8.174 0.498 RESID 93 (R): HA 4.174 4.174 4.099 0.075 RESID 93 (R): C 178.848 178.848 179.108 -0.260 RESID 93 (R): CA 59.192 59.192 58.454 0.738 RESID 93 (R): CB 29.796 29.796 29.813 -0.017 RESID 94 (S): N 112.252 112.252 114.232 -1.980 RESID 94 (S): HA 4.266 4.266 4.290 -0.024 RESID 94 (S): C 175.827 175.827 175.403 0.424 RESID 94 (S): CA 60.087 60.087 61.039 -0.952 RESID 94 (S): CB 62.266 62.266 62.955 -0.688 RESID 94 (S): H 8.353 8.353 8.311 0.042 RESID 95 (L): N 122.261 122.261 120.668 1.593 RESID 95 (L): HA 4.665 4.665 4.629 0.036 RESID 95 (L): C 175.444 175.444 177.667 -2.223 RESID 95 (L): CA 54.104 54.104 54.210 -0.106 RESID 95 (L): CB 41.912 41.912 41.199 0.713 RESID 95 (L): H 7.229 7.229 8.076 -0.847 RESID 96 (Q): N 118.873 118.873 120.582 -1.709 RESID 96 (Q): HA 4.093 4.093 4.035 0.058 RESID 96 (Q): C 177.668 177.668 177.550 0.118 RESID 96 (Q): CA 60.710 60.710 58.914 1.796 RESID 96 (Q): CB 28.981 28.981 28.228 0.753 RESID 96 (Q): H 7.390 7.390 7.707 -0.317 RESID 97 (K): N 116.416 116.416 119.180 -2.764 RESID 97 (K): HA 4.117 4.117 4.098 0.019 RESID 97 (K): C 179.237 179.237 179.270 -0.033 RESID 97 (K): CA 59.393 59.393 58.211 1.182 RESID 97 (K): CB 31.516 31.516 31.648 -0.132 RESID 97 (K): H 8.595 8.595 8.399 0.196 RESID 98 (Y): N 123.922 123.922 122.230 1.692 RESID 98 (Y): HA 4.137 4.137 4.195 -0.058 RESID 98 (Y): C 177.309 177.309 177.557 -0.248 RESID 98 (Y): CA 62.229 62.229 61.730 0.499 RESID 98 (Y): CB 37.290 37.290 38.417 -1.127 RESID 98 (Y): H 7.558 7.558 8.300 -0.742 RESID 99 (Y): N 118.047 118.047 118.395 -0.348 RESID 99 (Y): HA 5.108 5.108 3.928 1.180 RESID 99 (Y): CA 57.898 57.898 61.620 -3.722 RESID 99 (Y): CB 37.222 37.222 38.302 -1.080 RESID 99 (Y): H 8.624 8.624 7.838 0.785 RESID 100 (E): N 118.804 118.804 118.669 0.135 RESID 100 (E): HA 4.066 4.066 3.990 0.076 RESID 100 (E): C 178.595 178.595 178.318 0.277 RESID 100 (E): CA 59.485 59.485 59.257 0.228 RESID 100 (E): CB 29.795 29.795 29.128 0.667 RESID 100 (E): H 8.348 8.348 8.948 -0.600 RESID 101 (A): N 123.315 123.315 122.540 0.775 RESID 101 (A): HA 4.295 4.295 4.031 0.264 RESID 101 (A): C 181.438 181.438 179.783 1.655 RESID 101 (A): CA 54.858 54.858 54.936 -0.078 RESID 101 (A): CB 18.677 18.677 18.434 0.243 RESID 101 (A): H 7.963 7.963 7.703 0.260 RESID 102 (V): N 120.092 120.092 118.094 1.998 RESID 102 (V): HA 3.777 3.777 3.548 0.229 RESID 102 (V): C 176.958 176.958 177.909 -0.951 RESID 102 (V): CA 67.405 67.405 66.111 1.294 RESID 102 (V): CB 31.836 31.836 31.018 0.818 RESID 102 (V): H 8.321 8.321 7.781 0.540 RESID 103 (K): N 120.226 120.226 118.575 1.651 RESID 103 (K): HA 3.926 3.926 4.066 -0.140 RESID 103 (K): C 178.354 178.354 178.753 -0.399 RESID 103 (K): CA 59.683 59.683 59.360 0.323 RESID 103 (K): CB 32.176 32.176 31.970 0.206 RESID 103 (K): H 8.266 8.266 7.603 0.663 RESID 104 (E): N 116.521 116.521 119.025 -2.504 RESID 104 (E): HA 3.961 3.961 4.056 -0.095 RESID 104 (E): C 178.628 178.628 178.059 0.569 RESID 104 (E): CA 59.110 59.110 59.054 0.056 RESID 104 (E): CB 29.725 29.725 28.916 0.809 RESID 104 (E): H 8.027 8.027 8.284 -0.257 RESID 105 (E): N 118.569 118.569 117.070 1.499 RESID 105 (E): HA 3.900 3.900 4.275 -0.375 RESID 105 (E): C 178.399 178.399 178.301 0.098 RESID 105 (E): CA 58.265 58.265 57.410 0.855 RESID 105 (E): CB 29.773 29.773 30.017 -0.244 RESID 105 (E): H 7.225 7.225 7.612 -0.387 RESID 106 (L): N 116.938 116.938 118.853 -1.915 RESID 106 (L): HA 4.033 4.033 4.226 -0.193 RESID 106 (L): C 179.770 179.770 178.875 0.895 RESID 106 (L): CA 56.925 56.925 57.005 -0.080 RESID 106 (L): CB 40.285 40.285 42.228 -1.943 RESID 106 (L): H 8.273 8.273 7.301 0.972 RESID 107 (D): N 119.855 119.855 119.856 -0.001 RESID 107 (D): HA 4.548 4.548 4.268 0.280 RESID 107 (D): C 177.891 177.891 177.690 0.201 RESID 107 (D): CA 55.933 55.933 58.068 -2.135 RESID 107 (D): CB 40.714 40.714 40.808 -0.094 RESID 107 (D): H 8.286 8.286 8.691 -0.405 RESID 108 (R): N 118.853 118.853 114.726 4.127 RESID 108 (R): HA 4.081 4.081 4.179 -0.098 RESID 108 (R): C 177.325 177.325 177.991 -0.666 RESID 108 (R): CA 58.009 58.009 56.974 1.035 RESID 108 (R): CB 30.404 30.404 29.510 0.894 RESID 108 (R): H 7.406 7.406 8.117 -0.711 RESID 109 (D): N 119.636 119.636 117.667 1.969 RESID 109 (D): HA 4.535 4.535 4.668 -0.133 RESID 109 (D): C 176.758 176.758 176.932 -0.174 RESID 109 (D): CA 55.238 55.238 54.868 0.370 RESID 109 (D): CB 40.745 40.745 41.670 -0.925 RESID 109 (D): H 7.853 7.853 8.087 -0.234 RESID 110 (I): N 119.905 119.905 118.823 1.082 RESID 110 (I): HA 4.104 4.104 4.074 0.030 RESID 110 (I): C 176.642 176.642 176.372 0.270 RESID 110 (I): CA 61.776 61.776 62.999 -1.223 RESID 110 (I): CB 38.454 38.454 38.994 -0.540 RESID 110 (I): H 7.623 7.623 7.370 0.253 RESID 111 (V): N 122.938 122.938 119.430 3.508 RESID 111 (V): HA 4.078 4.078 4.005 0.074 RESID 111 (V): C 176.668 176.668 175.785 0.883 RESID 111 (V): CA 63.037 63.037 62.174 0.863 RESID 111 (V): CB 32.482 32.482 33.542 -1.060 RESID 111 (V): H 8.043 8.043 8.031 0.012 RESID 112 (S): N 118.345 118.345 117.693 0.652 RESID 112 (S): HA 4.417 4.417 4.483 -0.066 RESID 112 (S): C 174.925 174.925 174.315 0.610 RESID 112 (S): CA 58.848 58.848 59.558 -0.710 RESID 112 (S): CB 63.551 63.551 63.295 0.256 RESID 112 (S): H 8.210 8.210 8.447 -0.237 RESID 113 (K): N 122.729 122.729 120.935 1.794 RESID 113 (K): HA 4.318 4.318 4.396 -0.078 RESID 113 (K): CA 56.596 56.596 55.111 1.486 RESID 113 (K): CB 32.846 32.846 30.841 2.005 RESID 113 (K): H 8.295 8.295 7.853 0.442 RESID 114 (N): N 119.243 119.243 120.188 -0.945 RESID 114 (N): HA 4.678 4.678 4.779 -0.101 RESID 114 (N): CA 53.483 53.483 54.961 -1.478 RESID 114 (N): CB 38.858 38.858 39.211 -0.353 RESID 114 (N): H 8.372 8.372 8.251 0.121 RESID 115 (N): N 119.155 119.155 115.749 3.406 RESID 115 (N): HA 4.682 4.682 4.854 -0.172 RESID 115 (N): C 174.877 174.877 173.682 1.195 RESID 115 (N): CA 53.483 53.483 52.579 0.904 RESID 115 (N): CB 38.858 38.858 39.713 -0.855 RESID 115 (N): H 8.372 8.372 7.800 0.572 RESID 116 (A): N 123.743 123.743 128.132 -4.389 RESID 116 (A): HA 4.329 4.329 4.442 -0.113 RESID 116 (A): C 177.574 177.574 177.311 0.263 RESID 116 (A): CA 52.693 52.693 53.139 -0.446 RESID 116 (A): CB 19.347 19.347 18.920 0.427 RESID 116 (A): H 8.116 8.116 8.401 -0.285 RESID 117 (E): N 120.161 120.161 120.247 -0.086 RESID 117 (E): HA 4.273 4.273 4.226 0.047 RESID 117 (E): C 175.557 175.557 177.413 -1.856 RESID 117 (E): CA 56.659 56.659 57.158 -0.499 RESID 117 (E): CB 30.154 30.154 29.881 0.273 RESID 117 (E): H 8.220 8.220 8.292 -0.072 N HA C CA CB H RESID 3 (M): -1.951 -0.372 0.010 1.185 -2.020 -0.823 RESID 4 (G): 2.097 ----- 0.010 -0.545 ----- -0.632 RESID 5 (N): 3.317 0.153 -0.359 -0.791 0.586 -0.235 RESID 6 (E): 0.699 0.090 0.823 0.238 0.762 0.196 RESID 7 (Y): -0.177 -0.226 0.339 1.846 0.122 0.171 RESID 8 (K): -1.173 -0.028 -0.706 0.115 0.500 -0.503 RESID 9 (D): 2.566 0.043 -0.160 -0.056 0.538 -0.285 RESID 10 (N): -0.623 0.312 ----- -0.822 -0.139 0.692 RESID 11 (A): ----- 0.262 ----- -0.521 -0.242 ----- RESID 12 (Y): -0.613 -0.187 1.895 -1.806 3.384 -0.096 RESID 13 (I): -6.330 0.025 -0.182 1.066 -1.766 0.000 RESID 14 (Y): -2.510 -0.189 -0.672 -0.944 0.347 0.152 RESID 15 (I): -0.277 -0.602 -0.693 -0.092 0.573 -0.038 RESID 16 (G): 0.380 ----- 0.173 0.295 ----- 0.701 RESID 17 (N): -1.959 0.228 0.753 -0.463 0.209 0.172 RESID 18 (L): -4.472 -0.457 2.188 0.218 -1.455 0.329 RESID 19 (N): 3.465 -0.229 1.368 1.149 -0.928 0.179 RESID 20 (R): 7.530 -0.168 -0.588 0.178 -0.457 0.103 RESID 21 (E): 1.975 0.038 1.069 0.985 1.714 0.819 RESID 22 (L): -6.909 0.048 2.230 1.281 0.650 -0.247 RESID 23 (T): -3.980 -0.292 0.035 0.545 1.500 0.582 RESID 24 (E): -2.358 -0.352 -0.029 2.812 -1.801 0.741 RESID 25 (G): -1.716 ----- -0.591 0.987 ----- -0.042 RESID 26 (D): 0.004 0.066 -0.172 0.890 0.827 0.325 RESID 27 (I): -1.958 -0.165 0.212 0.591 -0.184 0.550 RESID 28 (L): -1.118 -0.039 0.709 0.271 0.692 0.206 RESID 29 (T): 7.083 0.003 -1.282 0.403 -0.340 0.703 RESID 30 (V): 0.047 -0.188 2.155 0.739 1.592 -0.085 RESID 31 (F): -6.435 -0.800 1.121 1.365 -1.412 -0.227 RESID 32 (S): 2.888 0.713 -3.660 1.099 1.290 -0.287 RESID 33 (E): -0.315 -1.980 -3.199 1.499 -1.974 -0.809 RESID 34 (Y): -9.595 -0.369 -1.920 -0.756 -0.504 -1.637 RESID 35 (G): -2.425 ----- -1.979 -0.086 ----- 0.019 RESID 36 (V): -1.152 -0.075 ----- 0.529 1.578 0.062 RESID 37 (P): ----- 0.523 ----- -0.026 0.620 ----- RESID 38 (V): -3.817 0.287 ----- -1.465 -0.480 0.323 RESID 39 (D): -0.164 -0.187 1.081 0.491 -0.494 -0.249 RESID 40 (V): -1.540 0.104 -2.554 0.296 -0.660 -0.867 RESID 41 (I): 3.735 0.250 2.784 2.243 1.207 0.091 RESID 42 (L): 3.100 -0.377 -0.602 0.517 -1.590 -0.611 RESID 43 (S): 1.492 -0.615 0.754 1.717 -0.498 -0.707 RESID 44 (R): 0.751 -0.071 -0.532 -0.222 0.927 0.385 RESID 45 (D): 0.868 -0.170 0.597 -0.057 1.095 0.010 RESID 46 (E): 0.516 -0.159 -0.670 1.224 -0.089 0.239 RESID 47 (N): -1.437 0.174 0.067 0.078 -0.140 0.482 RESID 48 (T): -4.892 -0.098 1.286 -0.577 0.895 -0.503 RESID 49 (G): 1.563 ----- 0.066 0.270 ----- 0.701 RESID 50 (E): 0.977 -0.156 0.660 1.780 0.774 0.133 RESID 51 (S): -1.944 -0.055 1.754 -0.271 1.216 -0.066 RESID 52 (Q): -2.055 0.144 0.722 -0.652 0.421 0.211 RESID 53 (G): -1.992 ----- -0.797 1.156 ----- 1.173 RESID 54 (F): -6.568 0.054 -1.730 -0.310 -2.051 -0.388 RESID 55 (A): 0.283 0.194 -1.456 -1.169 2.955 0.144 RESID 56 (Y): -1.125 -0.193 1.148 -1.262 -0.782 -0.051 RESID 57 (L): 1.222 -0.291 -1.894 1.094 0.620 -0.402 RESID 58 (K): 3.720 -0.672 -0.085 0.234 0.773 -0.740 RESID 59 (Y): 1.782 0.467 ----- -0.062 2.634 0.655 RESID 60 (E): 0.798 -0.187 -0.775 0.505 0.392 0.216 RESID 61 (D): 0.257 0.078 -0.180 -1.780 0.367 -0.073 RESID 62 (Q): 1.441 -0.014 1.438 0.634 -0.352 0.110 RESID 63 (R): 0.482 -0.367 -0.060 0.616 ----- -0.280 RESID 64 (S): 1.793 -0.402 -0.200 2.789 ----- 0.480 RESID 65 (T): -8.532 -0.364 -0.876 -1.160 -0.358 0.401 RESID 66 (I): 1.264 -0.214 -0.871 -1.178 0.729 -1.906 RESID 67 (L): -6.533 -0.239 1.367 -0.313 0.324 -0.762 RESID 68 (A): -1.083 0.352 -0.539 0.942 1.030 0.062 RESID 69 (V): 0.655 -0.229 0.620 0.315 0.198 0.034 RESID 70 (D): -0.581 -0.354 1.242 0.195 -1.746 0.073 RESID 71 (N): -4.763 0.252 -0.549 0.621 2.152 -0.458 RESID 72 (L): -2.282 0.467 1.218 -1.114 0.552 0.495 RESID 73 (N): 1.314 -0.322 0.864 2.103 0.935 -0.519 RESID 74 (G): 1.497 ----- -0.902 0.895 ----- 1.138 RESID 75 (F): -0.395 -0.139 0.688 0.715 1.421 0.034 RESID 76 (K): -0.767 0.076 -0.329 0.732 0.254 -0.458 RESID 77 (I): -7.370 0.185 1.704 -0.333 1.619 -1.029 RESID 78 (G): 3.574 ----- 0.937 2.103 ----- 1.204 RESID 79 (G): -0.174 ----- -0.445 0.380 ----- 0.527 RESID 80 (R): -0.621 -0.033 0.663 0.529 0.982 -0.158 RESID 81 (A): 0.533 -1.030 -0.505 1.021 -0.897 0.228 RESID 82 (L): 3.938 -0.297 1.435 1.455 0.516 0.391 RESID 83 (K): 2.036 0.266 0.061 0.305 0.249 -0.859 RESID 84 (I): -1.663 0.165 -0.749 -1.334 -0.954 0.107 RESID 85 (D): 2.380 0.025 0.906 0.029 0.599 0.010 RESID 86 (H): 2.141 -0.357 0.436 1.738 0.800 0.369 RESID 87 (T): -3.015 -0.037 ----- 0.004 -0.882 -0.033 RESID 88 (F): -6.864 0.503 2.638 -0.673 0.694 -0.669 RESID 89 (Y): -1.242 -0.628 -1.277 2.300 0.089 0.552 RESID 90 (R): 6.989 0.402 ----- -1.611 1.915 -1.472 RESID 91 (P): ----- 0.371 -0.129 -0.094 1.572 ----- RESID 92 (K): -3.912 0.587 ----- -1.670 1.853 0.498 RESID 93 (R): ----- 0.075 -0.260 0.738 -0.017 ----- RESID 94 (S): -1.980 -0.024 0.424 -0.952 -0.688 0.042 RESID 95 (L): 1.593 0.036 -2.223 -0.106 0.713 -0.847 RESID 96 (Q): -1.709 0.058 0.118 1.796 0.753 -0.317 RESID 97 (K): -2.764 0.019 -0.033 1.182 -0.132 0.196 RESID 98 (Y): 1.692 -0.058 -0.248 0.499 -1.127 -0.742 RESID 99 (Y): -0.348 1.180 ----- -3.722 -1.080 0.785 RESID 100 (E): 0.135 0.076 0.277 0.228 0.667 -0.600 RESID 101 (A): 0.775 0.264 1.655 -0.078 0.243 0.260 RESID 102 (V): 1.998 0.229 -0.951 1.294 0.818 0.540 RESID 103 (K): 1.651 -0.140 -0.399 0.323 0.206 0.663 RESID 104 (E): -2.504 -0.095 0.569 0.056 0.809 -0.257 RESID 105 (E): 1.499 -0.375 0.098 0.855 -0.244 -0.387 RESID 106 (L): -1.915 -0.193 0.895 -0.080 -1.943 0.972 RESID 107 (D): -0.001 0.280 0.201 -2.135 -0.094 -0.405 RESID 108 (R): 4.127 -0.098 -0.666 1.035 0.894 -0.711 RESID 109 (D): 1.969 -0.133 -0.174 0.370 -0.925 -0.234 RESID 110 (I): 1.082 0.030 0.270 -1.223 -0.540 0.253 RESID 111 (V): 3.508 0.074 0.883 0.863 -1.060 0.012 RESID 112 (S): 0.652 -0.066 0.610 -0.710 0.256 -0.237 RESID 113 (K): 1.794 -0.078 ----- 1.486 2.005 0.442 RESID 114 (N): -0.945 -0.101 ----- -1.478 -0.353 0.121 RESID 115 (N): 3.406 -0.172 1.195 0.904 -0.855 0.572 RESID 116 (A): -4.389 -0.113 0.263 -0.446 0.427 -0.285 RESID 117 (E): -0.086 0.047 -1.856 -0.499 0.273 -0.072 DATA CS_STAT_INFO N RMS: 3.128 ppm Count: 111 Average Difference: 0.369 +/- 3.120 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 125 Average Difference: 0.031 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 104 Average Difference: -0.096 +/- 1.177 ppm DATA CS_STAT_INFO CA RMS: 1.103 ppm Count: 116 Average Difference: -0.250 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 1.118 ppm Count: 105 Average Difference: -0.211 +/- 1.103 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 111 Average Difference: 0.011 +/- 0.559 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.463 -0.123 RESID 2 (A): C 177.830 177.830 176.468 1.362 RESID 2 (A): CA 52.693 52.693 51.819 0.874 RESID 2 (A): CB 19.359 19.359 18.765 0.594 RESID 3 (M): N 119.580 119.580 123.440 -3.860 RESID 3 (M): HA 4.482 4.482 4.269 0.213 RESID 3 (M): C 176.714 176.714 175.916 0.798 RESID 3 (M): CA 55.590 55.590 54.220 1.370 RESID 3 (M): CB 32.922 32.922 32.674 0.248 RESID 3 (M): H 8.451 8.451 8.075 0.376 RESID 4 (G): N 109.951 109.951 113.475 -3.524 RESID 4 (G): C 174.082 174.082 174.517 -0.435 RESID 4 (G): CA 45.466 45.466 44.233 1.233 RESID 4 (G): H 8.400 8.400 8.272 0.128 RESID 5 (N): N 118.667 118.667 117.676 0.991 RESID 5 (N): HA 4.684 4.684 4.557 0.127 RESID 5 (N): C 175.489 175.489 176.480 -0.991 RESID 5 (N): CA 53.501 53.501 54.759 -1.258 RESID 5 (N): CB 38.966 38.966 38.666 0.299 RESID 5 (N): H 8.378 8.378 8.750 -0.372 RESID 6 (E): N 120.908 120.908 117.388 3.520 RESID 6 (E): HA 4.166 4.166 4.207 -0.041 RESID 6 (E): C 176.336 176.336 176.372 -0.036 RESID 6 (E): CA 57.269 57.269 56.330 0.939 RESID 6 (E): CB 29.736 29.736 29.426 0.310 RESID 6 (E): H 8.620 8.620 8.526 0.094 RESID 7 (Y): N 120.339 120.339 122.519 -2.180 RESID 7 (Y): HA 4.500 4.500 4.646 -0.146 RESID 7 (Y): C 175.808 175.808 175.679 0.129 RESID 7 (Y): CA 58.151 58.151 58.101 0.050 RESID 7 (Y): CB 38.194 38.194 37.538 0.656 RESID 7 (Y): H 8.045 8.045 7.447 0.598 RESID 8 (K): N 121.700 121.700 123.436 -1.736 RESID 8 (K): HA 4.150 4.150 4.190 -0.040 RESID 8 (K): C 175.868 175.868 176.017 -0.149 RESID 8 (K): CA 56.562 56.562 57.097 -0.535 RESID 8 (K): CB 33.158 33.158 32.553 0.605 RESID 8 (K): H 7.829 7.829 7.543 0.286 RESID 9 (D): N 119.811 119.811 116.346 3.465 RESID 9 (D): HA 4.638 4.638 4.329 0.309 RESID 9 (D): C 175.972 175.972 175.187 0.785 RESID 9 (D): CA 54.624 54.624 55.191 -0.567 RESID 9 (D): CB 41.539 41.539 39.330 2.209 RESID 9 (D): H 8.137 8.137 7.996 0.141 RESID 10 (N): N 119.794 119.794 115.394 4.400 RESID 10 (N): HA 4.972 4.972 5.042 -0.070 RESID 10 (N): CA 52.845 52.845 52.830 0.015 RESID 10 (N): CB 38.759 38.759 38.183 0.576 RESID 10 (N): H 8.292 8.292 7.573 0.719 RESID 11 (A): HA 4.603 4.603 4.642 -0.039 RESID 11 (A): CA 53.249 53.249 51.645 1.604 RESID 11 (A): CB 19.188 19.188 19.674 -0.486 RESID 12 (Y): N 118.889 118.889 119.319 -0.430 RESID 12 (Y): HA 5.144 5.144 5.086 0.058 RESID 12 (Y): C 177.773 177.773 175.037 2.736 RESID 12 (Y): CA 57.183 57.183 57.968 -0.785 RESID 12 (Y): CB 42.582 42.582 40.410 2.172 RESID 12 (Y): H 8.057 8.057 7.640 0.417 RESID 13 (I): N 112.765 112.765 119.015 -6.250 RESID 13 (I): HA 5.154 5.154 5.059 0.095 RESID 13 (I): C 174.312 174.312 174.557 -0.245 RESID 13 (I): CA 60.036 60.036 59.424 0.612 RESID 13 (I): CB 39.896 39.896 40.278 -0.382 RESID 13 (I): H 9.310 9.310 8.973 0.337 RESID 14 (Y): N 124.417 124.417 128.996 -4.579 RESID 14 (Y): HA 4.707 4.707 4.998 -0.291 RESID 14 (Y): C 173.058 173.058 173.725 -0.667 RESID 14 (Y): CA 56.212 56.212 57.109 -0.897 RESID 14 (Y): CB 40.219 40.219 40.128 0.091 RESID 14 (Y): H 9.252 9.252 9.310 -0.058 RESID 15 (I): N 127.660 127.660 128.598 -0.938 RESID 15 (I): HA 4.265 4.265 5.036 -0.771 RESID 15 (I): C 173.705 173.705 174.866 -1.161 RESID 15 (I): CA 59.486 59.486 59.383 0.103 RESID 15 (I): CB 40.002 40.002 38.549 1.453 RESID 15 (I): H 8.558 8.558 8.663 -0.105 RESID 16 (G): N 112.792 112.792 112.731 0.061 RESID 16 (G): C 173.110 173.110 173.388 -0.278 RESID 16 (G): CA 43.249 43.249 42.544 0.705 RESID 16 (G): H 9.516 9.516 8.562 0.954 RESID 17 (N): N 115.139 115.139 115.379 -0.240 RESID 17 (N): HA 4.396 4.396 4.144 0.252 RESID 17 (N): C 174.854 174.854 174.525 0.329 RESID 17 (N): CA 53.236 53.236 53.988 -0.752 RESID 17 (N): CB 37.933 37.933 37.862 0.071 RESID 17 (N): H 8.511 8.511 8.359 0.152 RESID 18 (L): N 114.660 114.660 118.049 -3.389 RESID 18 (L): HA 4.036 4.036 4.205 -0.169 RESID 18 (L): C 178.161 178.161 176.539 1.622 RESID 18 (L): CA 53.884 53.884 54.617 -0.733 RESID 18 (L): CB 42.562 42.562 42.787 -0.225 RESID 18 (L): H 7.839 7.839 7.020 0.819 RESID 19 (N): N 122.707 122.707 121.371 1.336 RESID 19 (N): HA 4.363 4.363 4.494 -0.131 RESID 19 (N): C 178.037 178.037 176.073 1.964 RESID 19 (N): CA 54.604 54.604 54.459 0.145 RESID 19 (N): CB 38.812 38.812 39.284 -0.472 RESID 19 (N): H 8.779 8.779 8.605 0.174 RESID 20 (R): N 128.724 128.724 119.670 9.054 RESID 20 (R): HA 3.853 3.853 4.019 -0.166 RESID 20 (R): C 175.612 175.612 176.015 -0.403 RESID 20 (R): CA 58.774 58.774 58.189 0.585 RESID 20 (R): CB 29.684 29.684 30.136 -0.452 RESID 20 (R): H 8.954 8.954 8.693 0.261 RESID 21 (E): N 117.609 117.609 115.177 2.432 RESID 21 (E): HA 4.273 4.273 4.234 0.039 RESID 21 (E): C 177.285 177.285 176.232 1.053 RESID 21 (E): CA 56.782 56.782 55.699 1.083 RESID 21 (E): CB 30.498 30.498 28.939 1.560 RESID 21 (E): H 9.092 9.092 8.253 0.839 RESID 22 (L): N 116.169 116.169 123.752 -7.583 RESID 22 (L): HA 4.556 4.556 4.379 0.177 RESID 22 (L): C 178.328 178.328 176.245 2.083 RESID 22 (L): CA 55.656 55.656 54.885 0.771 RESID 22 (L): CB 42.226 42.226 41.614 0.613 RESID 22 (L): H 7.208 7.208 7.236 -0.028 RESID 23 (T): N 113.733 113.733 117.699 -3.966 RESID 23 (T): HA 4.349 4.349 4.618 -0.269 RESID 23 (T): C 175.225 175.225 175.401 -0.176 RESID 23 (T): CA 59.960 59.960 59.508 0.452 RESID 23 (T): CB 72.172 72.172 71.205 0.967 RESID 23 (T): H 8.732 8.732 8.159 0.573 RESID 24 (E): N 119.838 119.838 123.334 -3.496 RESID 24 (E): HA 3.657 3.657 3.975 -0.318 RESID 24 (E): C 178.983 178.983 178.645 0.338 RESID 24 (E): CA 63.571 63.571 60.473 3.098 RESID 24 (E): CB 27.346 27.346 29.422 -2.076 RESID 24 (E): H 9.761 9.761 8.974 0.787 RESID 25 (G): N 104.462 104.462 105.929 -1.467 RESID 25 (G): C 175.139 175.139 175.655 -0.516 RESID 25 (G): CA 47.605 47.605 46.716 0.889 RESID 25 (G): H 8.486 8.486 8.431 0.055 RESID 26 (D): N 123.296 123.296 123.134 0.162 RESID 26 (D): HA 4.570 4.570 4.522 0.048 RESID 26 (D): C 178.135 178.135 178.197 -0.062 RESID 26 (D): CA 57.812 57.812 56.968 0.844 RESID 26 (D): CB 41.885 41.885 41.105 0.780 RESID 26 (D): H 7.960 7.960 7.869 0.091 RESID 27 (I): N 118.853 118.853 121.302 -2.449 RESID 27 (I): HA 3.607 3.607 3.821 -0.214 RESID 27 (I): C 178.424 178.424 178.257 0.167 RESID 27 (I): CA 65.741 65.741 64.750 0.991 RESID 27 (I): CB 37.712 37.712 37.944 -0.232 RESID 27 (I): H 8.159 8.159 7.624 0.535 RESID 28 (L): N 118.549 118.549 119.255 -0.706 RESID 28 (L): HA 3.904 3.904 3.897 0.007 RESID 28 (L): C 180.057 180.057 179.142 0.915 RESID 28 (L): CA 58.531 58.531 58.267 0.265 RESID 28 (L): CB 41.945 41.945 40.962 0.983 RESID 28 (L): H 8.414 8.414 8.753 -0.339 RESID 29 (T): N 122.156 122.156 115.840 6.316 RESID 29 (T): HA 4.032 4.032 3.952 0.080 RESID 29 (T): C 175.113 175.113 176.590 -1.477 RESID 29 (T): CA 66.754 66.754 67.061 -0.307 RESID 29 (T): CB 68.490 68.490 68.514 -0.024 RESID 29 (T): H 8.715 8.715 7.864 0.851 RESID 30 (V): N 116.487 116.487 118.366 -1.879 RESID 30 (V): HA 3.831 3.831 4.190 -0.359 RESID 30 (V): C 179.968 179.968 177.485 2.483 RESID 30 (V): CA 65.515 65.515 64.938 0.577 RESID 30 (V): CB 33.044 33.044 30.769 2.275 RESID 30 (V): H 7.713 7.713 7.695 0.018 RESID 31 (F): N 113.658 113.658 120.062 -6.404 RESID 31 (F): HA 3.867 3.867 4.513 -0.646 RESID 31 (F): C 179.577 179.577 176.898 2.679 RESID 31 (F): CA 62.403 62.403 61.255 1.148 RESID 31 (F): CB 37.313 37.313 38.555 -1.242 RESID 31 (F): H 8.876 8.876 8.196 0.680 RESID 32 (S): N 118.635 118.635 114.294 4.341 RESID 32 (S): HA 5.381 5.381 4.672 0.709 RESID 32 (S): C 172.662 172.662 175.268 -2.606 RESID 32 (S): CA 61.338 61.338 60.220 1.118 RESID 32 (S): CB 63.875 63.875 62.895 0.980 RESID 32 (S): H 8.106 8.106 7.939 0.167 RESID 33 (E): N 121.234 121.234 119.933 1.301 RESID 33 (E): HA 2.157 2.157 4.108 -1.951 RESID 33 (E): C 174.223 174.223 176.916 -2.693 RESID 33 (E): CA 59.640 59.640 58.073 1.567 RESID 33 (E): CB 27.831 27.831 29.883 -2.052 RESID 33 (E): H 6.964 6.964 7.904 -0.940 RESID 34 (Y): N 107.930 107.930 115.415 -7.485 RESID 34 (Y): HA 4.153 4.153 4.811 -0.658 RESID 34 (Y): C 173.208 173.208 175.501 -2.293 RESID 34 (Y): CA 57.329 57.329 57.256 0.073 RESID 34 (Y): CB 38.878 38.878 40.403 -1.525 RESID 34 (Y): H 6.229 6.229 7.396 -1.167 RESID 35 (G): N 103.542 103.542 106.755 -3.213 RESID 35 (G): C 170.379 170.379 171.694 -1.315 RESID 35 (G): CA 44.679 44.679 44.462 0.217 RESID 35 (G): H 7.257 7.257 7.255 0.002 RESID 36 (V): N 120.446 120.446 119.706 0.740 RESID 36 (V): HA 4.504 4.504 4.362 0.142 RESID 36 (V): CA 59.715 59.715 59.010 0.705 RESID 36 (V): CB 34.031 34.031 34.940 -0.909 RESID 36 (V): H 8.438 8.438 8.015 0.423 RESID 37 (P): HA 4.703 4.703 4.600 0.103 RESID 37 (P): CA 62.374 62.374 62.401 -0.028 RESID 37 (P): CB 32.071 32.071 33.020 -0.949 RESID 38 (V): N 113.929 113.929 118.612 -4.683 RESID 38 (V): HA 4.482 4.482 4.136 0.346 RESID 38 (V): CA 60.454 60.454 63.214 -2.760 RESID 38 (V): CB 32.504 32.504 33.566 -1.062 RESID 38 (V): H 8.966 8.966 8.364 0.602 RESID 39 (D): N 118.213 118.213 118.119 0.094 RESID 39 (D): HA 4.675 4.675 4.940 -0.265 RESID 39 (D): C 174.637 174.637 173.999 0.638 RESID 39 (D): CA 54.688 54.688 53.217 1.471 RESID 39 (D): CB 43.807 43.807 44.660 -0.853 RESID 39 (D): H 7.500 7.500 7.848 -0.348 RESID 40 (V): N 121.576 121.576 122.350 -0.774 RESID 40 (V): HA 4.991 4.991 4.923 0.068 RESID 40 (V): C 170.562 170.562 174.385 -3.823 RESID 40 (V): CA 60.358 60.358 59.834 0.524 RESID 40 (V): CB 34.219 34.219 35.163 -0.944 RESID 40 (V): H 7.657 7.657 8.435 -0.778 RESID 41 (I): N 125.384 125.384 125.326 0.058 RESID 41 (I): HA 4.818 4.818 4.687 0.131 RESID 41 (I): C 175.425 175.425 173.401 2.024 RESID 41 (I): CA 61.490 61.490 59.216 2.274 RESID 41 (I): CB 42.556 42.556 40.620 1.936 RESID 41 (I): H 8.901 8.901 9.130 -0.229 RESID 42 (L): N 128.888 128.888 128.258 0.630 RESID 42 (L): HA 4.461 4.461 4.761 -0.300 RESID 42 (L): C 174.934 174.934 175.809 -0.875 RESID 42 (L): CA 53.377 53.377 53.131 0.246 RESID 42 (L): CB 43.539 43.539 43.130 0.409 RESID 42 (L): H 8.344 8.344 9.127 -0.783 RESID 43 (S): N 122.818 122.818 123.207 -0.389 RESID 43 (S): HA 3.876 3.876 4.424 -0.548 RESID 43 (S): C 173.869 173.869 173.700 0.169 RESID 43 (S): CA 59.688 59.688 58.467 1.221 RESID 43 (S): CB 62.673 62.673 62.836 -0.163 RESID 43 (S): H 8.362 8.362 9.059 -0.697 RESID 44 (R): N 128.045 128.045 126.178 1.867 RESID 44 (R): HA 4.829 4.829 4.857 -0.028 RESID 44 (R): C 175.031 175.031 175.734 -0.703 RESID 44 (R): CA 54.062 54.062 54.680 -0.618 RESID 44 (R): CB 34.298 34.298 32.877 1.421 RESID 44 (R): H 8.079 8.079 7.720 0.359 RESID 45 (D): N 123.491 123.491 120.888 2.603 RESID 45 (D): HA 4.237 4.237 4.541 -0.304 RESID 45 (D): C 177.487 177.487 177.164 0.323 RESID 45 (D): CA 54.917 54.917 54.415 0.502 RESID 45 (D): CB 43.611 43.611 42.535 1.076 RESID 45 (D): H 8.663 8.663 8.531 0.132 RESID 46 (E): N 125.446 125.446 126.273 -0.827 RESID 46 (E): HA 3.907 3.907 4.013 -0.106 RESID 46 (E): C 175.655 175.655 176.776 -1.121 RESID 46 (E): CA 58.873 58.873 58.799 0.074 RESID 46 (E): CB 29.654 29.654 29.804 -0.150 RESID 46 (E): H 9.007 9.007 8.953 0.054 RESID 47 (N): N 115.343 115.343 116.245 -0.902 RESID 47 (N): HA 4.884 4.884 4.678 0.206 RESID 47 (N): C 176.665 176.665 176.996 -0.331 RESID 47 (N): CA 54.939 54.939 54.941 -0.002 RESID 47 (N): CB 40.230 40.230 39.544 0.686 RESID 47 (N): H 8.947 8.947 8.306 0.641 RESID 48 (T): N 107.604 107.604 112.789 -5.185 RESID 48 (T): HA 4.468 4.468 4.405 0.063 RESID 48 (T): C 176.465 176.465 175.945 0.520 RESID 48 (T): CA 61.555 61.555 62.738 -1.183 RESID 48 (T): CB 71.342 71.342 70.468 0.874 RESID 48 (T): H 8.450 8.450 8.281 0.169 RESID 49 (G): N 111.809 111.809 111.310 0.499 RESID 49 (G): C 173.193 173.193 172.906 0.287 RESID 49 (G): CA 45.723 45.723 45.352 0.371 RESID 49 (G): H 8.632 8.632 8.154 0.478 RESID 50 (E): N 120.089 120.089 116.726 3.363 RESID 50 (E): HA 4.133 4.133 4.443 -0.310 RESID 50 (E): C 176.586 176.586 175.908 0.678 RESID 50 (E): CA 56.532 56.532 54.345 2.187 RESID 50 (E): CB 31.084 31.084 31.139 -0.055 RESID 50 (E): H 7.825 7.825 7.708 0.117 RESID 51 (S): N 115.686 115.686 116.671 -0.985 RESID 51 (S): HA 4.273 4.273 4.206 0.067 RESID 51 (S): C 176.516 176.516 174.998 1.518 RESID 51 (S): CA 58.415 58.415 58.759 -0.344 RESID 51 (S): CB 64.668 64.668 63.597 1.071 RESID 51 (S): H 8.871 8.871 8.694 0.177 RESID 52 (Q): N 123.284 123.284 124.639 -1.355 RESID 52 (Q): HA 4.491 4.491 4.456 0.035 RESID 52 (Q): C 177.471 177.471 176.472 0.999 RESID 52 (Q): CA 55.147 55.147 55.701 -0.554 RESID 52 (Q): CB 29.880 29.880 29.919 -0.039 RESID 52 (Q): H 9.103 9.103 8.690 0.413 RESID 53 (G): N 105.865 105.865 107.986 -2.121 RESID 53 (G): C 172.010 172.010 172.741 -0.731 RESID 53 (G): CA 46.645 46.645 45.262 1.383 RESID 53 (G): H 8.888 8.888 7.951 0.937 RESID 54 (F): N 112.097 112.097 117.787 -5.690 RESID 54 (F): HA 5.346 5.346 5.184 0.162 RESID 54 (F): C 171.548 171.548 173.207 -1.659 RESID 54 (F): CA 55.671 55.671 56.223 -0.552 RESID 54 (F): CB 40.680 40.680 42.884 -2.204 RESID 54 (F): H 6.879 6.879 7.305 -0.426 RESID 55 (A): N 122.332 122.332 122.044 0.288 RESID 55 (A): HA 5.123 5.123 5.227 -0.104 RESID 55 (A): C 173.074 173.074 174.785 -1.711 RESID 55 (A): CA 49.529 49.529 50.325 -0.796 RESID 55 (A): CB 25.739 25.739 22.990 2.749 RESID 55 (A): H 9.051 9.051 8.941 0.110 RESID 56 (Y): N 115.022 115.022 116.368 -1.346 RESID 56 (Y): HA 5.674 5.674 5.817 -0.143 RESID 56 (Y): C 175.292 175.292 174.212 1.080 RESID 56 (Y): CA 55.581 55.581 56.741 -1.160 RESID 56 (Y): CB 42.347 42.347 43.049 -0.702 RESID 56 (Y): H 9.007 9.007 9.009 -0.002 RESID 57 (L): N 122.695 122.695 120.582 2.113 RESID 57 (L): HA 4.759 4.759 5.338 -0.579 RESID 57 (L): C 172.173 172.173 174.551 -2.378 RESID 57 (L): CA 54.816 54.816 53.700 1.116 RESID 57 (L): CB 46.906 46.906 46.530 0.376 RESID 57 (L): H 8.648 8.648 9.096 -0.448 RESID 58 (K): N 125.954 125.954 119.155 6.799 RESID 58 (K): HA 4.465 4.465 4.815 -0.350 RESID 58 (K): C 174.900 174.900 174.424 0.476 RESID 58 (K): CA 54.623 54.623 54.904 -0.281 RESID 58 (K): CB 36.546 36.546 36.683 -0.137 RESID 58 (K): H 7.948 7.948 8.767 -0.819 RESID 59 (Y): N 126.396 126.396 124.079 2.317 RESID 59 (Y): HA 5.100 5.100 4.656 0.444 RESID 59 (Y): CA 57.974 57.974 56.185 1.789 RESID 59 (Y): CB 42.498 42.498 42.095 0.403 RESID 59 (Y): H 9.007 9.007 8.423 0.584 RESID 60 (E): N 120.848 120.848 121.580 -0.732 RESID 60 (E): HA 3.873 3.873 4.113 -0.240 RESID 60 (E): C 175.081 175.081 175.205 -0.124 RESID 60 (E): CA 59.053 59.053 56.305 2.748 RESID 60 (E): CB 30.867 30.867 28.722 2.145 RESID 60 (E): H 8.973 8.973 7.950 1.023 RESID 61 (D): N 117.604 117.604 119.881 -2.277 RESID 61 (D): HA 4.866 4.866 4.697 0.169 RESID 61 (D): C 176.598 176.598 175.188 1.410 RESID 61 (D): CA 51.112 51.112 53.165 -2.053 RESID 61 (D): CB 43.424 43.424 43.665 -0.241 RESID 61 (D): H 8.017 8.017 7.600 0.417 RESID 62 (Q): N 126.427 126.427 126.497 -0.070 RESID 62 (Q): HA 4.270 4.270 4.320 -0.050 RESID 62 (Q): C 178.514 178.514 177.506 1.008 RESID 62 (Q): CA 58.505 58.505 58.421 0.084 RESID 62 (Q): CB 27.973 27.973 29.121 -1.148 RESID 62 (Q): H 9.007 9.007 8.886 0.121 RESID 63 (R): N 121.369 121.369 119.522 1.847 RESID 63 (R): HA 3.720 3.720 4.200 -0.480 RESID 63 (R): C 178.566 178.566 178.609 -0.043 RESID 63 (R): CA 59.082 59.082 59.217 -0.135 RESID 63 (R): H 9.013 9.013 8.934 0.079 RESID 64 (S): N 115.216 115.216 113.916 1.300 RESID 64 (S): HA 3.746 3.746 4.387 -0.641 RESID 64 (S): C 175.695 175.695 176.288 -0.593 RESID 64 (S): CA 63.651 63.651 61.360 2.291 RESID 64 (S): H 8.207 8.207 8.189 0.018 RESID 65 (T): N 111.402 111.402 120.075 -8.673 RESID 65 (T): HA 3.785 3.785 4.183 -0.398 RESID 65 (T): C 175.556 175.556 176.362 -0.806 RESID 65 (T): CA 66.178 66.178 67.231 -1.053 RESID 65 (T): CB 68.414 68.414 68.731 -0.317 RESID 65 (T): H 7.640 7.640 7.594 0.046 RESID 66 (I): N 122.905 122.905 121.762 1.143 RESID 66 (I): HA 3.702 3.702 3.909 -0.207 RESID 66 (I): C 177.292 177.292 178.009 -0.717 RESID 66 (I): CA 64.254 64.254 65.088 -0.834 RESID 66 (I): CB 38.399 38.399 37.763 0.636 RESID 66 (I): H 6.702 6.702 7.653 -0.951 RESID 67 (L): N 114.425 114.425 120.033 -5.608 RESID 67 (L): HA 3.730 3.730 3.736 -0.006 RESID 67 (L): C 179.641 179.641 178.682 0.959 RESID 67 (L): CA 57.587 57.587 57.742 -0.155 RESID 67 (L): CB 41.682 41.682 40.950 0.732 RESID 67 (L): H 6.975 6.975 7.651 -0.676 RESID 68 (A): N 120.639 120.639 121.111 -0.472 RESID 68 (A): HA 3.435 3.435 3.448 -0.013 RESID 68 (A): C 179.087 179.087 179.572 -0.485 RESID 68 (A): CA 55.736 55.736 54.823 0.913 RESID 68 (A): CB 19.013 19.013 18.207 0.805 RESID 68 (A): H 8.225 8.225 7.484 0.741 RESID 69 (V): N 118.866 118.866 117.140 1.726 RESID 69 (V): HA 3.239 3.239 3.716 -0.477 RESID 69 (V): C 178.798 178.798 177.703 1.095 RESID 69 (V): CA 67.025 67.025 66.280 0.745 RESID 69 (V): CB 31.837 31.837 31.210 0.627 RESID 69 (V): H 8.162 8.162 7.590 0.572 RESID 70 (D): N 117.230 117.230 116.830 0.400 RESID 70 (D): HA 4.054 4.054 4.579 -0.525 RESID 70 (D): C 178.297 178.297 177.292 1.005 RESID 70 (D): CA 57.269 57.269 55.761 1.508 RESID 70 (D): CB 39.622 39.622 41.835 -2.213 RESID 70 (D): H 8.262 8.262 7.928 0.334 RESID 71 (N): N 111.214 111.214 117.729 -6.515 RESID 71 (N): HA 4.863 4.863 4.642 0.221 RESID 71 (N): C 176.614 176.614 177.060 -0.446 RESID 71 (N): CA 55.601 55.601 54.970 0.631 RESID 71 (N): CB 41.600 41.600 39.236 2.365 RESID 71 (N): H 7.541 7.541 7.790 -0.249 RESID 72 (L): N 116.127 116.127 119.473 -3.346 RESID 72 (L): HA 4.649 4.649 4.128 0.521 RESID 72 (L): C 177.465 177.465 176.608 0.857 RESID 72 (L): CA 54.351 54.351 55.845 -1.494 RESID 72 (L): CB 42.548 42.548 42.127 0.421 RESID 72 (L): H 8.323 8.323 7.556 0.767 RESID 73 (N): N 118.792 118.792 116.914 1.878 RESID 73 (N): HA 4.411 4.411 4.481 -0.070 RESID 73 (N): C 177.085 177.085 176.255 0.830 RESID 73 (N): CA 56.554 56.554 55.244 1.310 RESID 73 (N): CB 39.458 39.458 38.519 0.939 RESID 73 (N): H 6.965 6.965 7.504 -0.539 RESID 74 (G): N 115.779 115.779 113.994 1.785 RESID 74 (G): C 172.848 172.848 173.940 -1.092 RESID 74 (G): CA 45.758 45.758 44.897 0.861 RESID 74 (G): H 9.389 9.389 8.736 0.653 RESID 75 (F): N 123.194 123.194 123.298 -0.104 RESID 75 (F): HA 4.287 4.287 4.409 -0.122 RESID 75 (F): C 174.778 174.778 174.721 0.057 RESID 75 (F): CA 58.873 58.873 57.810 1.063 RESID 75 (F): CB 41.602 41.602 40.237 1.365 RESID 75 (F): H 8.133 8.133 8.050 0.083 RESID 76 (K): N 127.364 127.364 128.709 -1.345 RESID 76 (K): HA 4.671 4.671 4.256 0.415 RESID 76 (K): C 175.286 175.286 175.277 0.009 RESID 76 (K): CA 56.252 56.252 55.940 0.312 RESID 76 (K): CB 33.201 33.201 31.833 1.368 RESID 76 (K): H 7.596 7.596 8.021 -0.425 RESID 77 (I): N 120.094 120.094 127.847 -7.753 RESID 77 (I): HA 4.358 4.358 4.161 0.197 RESID 77 (I): C 177.519 177.519 175.963 1.556 RESID 77 (I): CA 60.503 60.503 60.580 -0.077 RESID 77 (I): CB 40.636 40.636 39.734 0.902 RESID 77 (I): H 8.004 8.004 8.896 -0.892 RESID 78 (G): N 119.932 119.932 116.540 3.392 RESID 78 (G): C 175.944 175.944 175.114 0.830 RESID 78 (G): CA 47.219 47.219 45.287 1.932 RESID 78 (G): H 10.183 10.183 9.076 1.107 RESID 79 (G): N 104.505 104.505 104.052 0.453 RESID 79 (G): C 173.347 173.347 173.943 -0.596 RESID 79 (G): CA 45.092 45.092 44.923 0.169 RESID 79 (G): H 8.892 8.892 8.236 0.656 RESID 80 (R): N 119.144 119.144 121.529 -2.385 RESID 80 (R): HA 4.666 4.666 4.586 0.080 RESID 80 (R): C 174.693 174.693 174.247 0.446 RESID 80 (R): CA 54.678 54.678 54.207 0.471 RESID 80 (R): CB 33.407 33.407 32.379 1.028 RESID 80 (R): H 7.281 7.281 7.855 -0.574 RESID 81 (A): N 126.229 126.229 128.821 -2.592 RESID 81 (A): HA 4.201 4.201 5.190 -0.989 RESID 81 (A): C 176.967 176.967 177.718 -0.751 RESID 81 (A): CA 51.129 51.129 50.316 0.812 RESID 81 (A): CB 19.200 19.200 19.534 -0.334 RESID 81 (A): H 8.673 8.673 8.577 0.096 RESID 82 (L): N 125.471 125.471 121.965 3.506 RESID 82 (L): HA 4.424 4.424 4.694 -0.270 RESID 82 (L): C 177.436 177.436 176.118 1.318 RESID 82 (L): CA 56.150 56.150 54.804 1.346 RESID 82 (L): CB 43.273 43.273 42.670 0.602 RESID 82 (L): H 8.702 8.702 7.905 0.797 RESID 83 (K): N 123.609 123.609 121.995 1.614 RESID 83 (K): HA 5.005 5.005 5.188 -0.183 RESID 83 (K): C 174.759 174.759 175.350 -0.591 RESID 83 (K): CA 54.785 54.785 54.524 0.261 RESID 83 (K): CB 34.446 34.446 34.835 -0.389 RESID 83 (K): H 7.853 7.853 8.581 -0.728 RESID 84 (I): N 125.547 125.547 128.579 -3.032 RESID 84 (I): HA 5.699 5.699 5.562 0.137 RESID 84 (I): C 174.989 174.989 175.712 -0.723 RESID 84 (I): CA 58.419 58.419 59.933 -1.514 RESID 84 (I): CB 40.367 40.367 39.924 0.443 RESID 84 (I): H 8.719 8.719 9.173 -0.454 RESID 85 (D): N 124.650 124.650 126.817 -2.167 RESID 85 (D): HA 5.004 5.004 5.068 -0.064 RESID 85 (D): C 175.302 175.302 175.077 0.225 RESID 85 (D): CA 52.481 52.481 52.465 0.016 RESID 85 (D): CB 45.469 45.469 44.767 0.702 RESID 85 (D): H 8.826 8.826 9.007 -0.181 RESID 86 (H): N 121.936 121.936 123.322 -1.386 RESID 86 (H): HA 4.703 4.703 4.951 -0.248 RESID 86 (H): C 175.216 175.216 175.274 -0.058 RESID 86 (H): CA 57.944 57.944 57.899 0.045 RESID 86 (H): CB 31.480 31.480 29.837 1.643 RESID 86 (H): H 8.909 8.909 8.975 -0.066 RESID 87 (T): N 116.612 116.612 119.441 -2.829 RESID 87 (T): HA 4.688 4.688 4.707 -0.019 RESID 87 (T): CA 61.030 61.030 61.021 0.009 RESID 87 (T): CB 69.903 69.903 71.058 -1.155 RESID 87 (T): H 8.521 8.521 9.355 -0.834 RESID 88 (F): N 123.233 123.233 124.611 -1.378 RESID 88 (F): HA 5.294 5.294 4.948 0.346 RESID 88 (F): C 176.452 176.452 173.547 2.905 RESID 88 (F): CA 55.933 55.933 56.293 -0.360 RESID 88 (F): CB 41.113 41.113 40.904 0.209 RESID 88 (F): H 8.145 8.145 8.469 -0.324 RESID 89 (Y): N 122.872 122.872 127.586 -4.714 RESID 89 (Y): HA 4.074 4.074 4.311 -0.237 RESID 89 (Y): C 173.089 173.089 173.844 -0.755 RESID 89 (Y): CA 57.529 57.529 57.081 0.447 RESID 89 (Y): CB 39.808 39.808 39.810 -0.003 RESID 89 (Y): H 8.242 8.242 7.823 0.419 RESID 90 (R): N 128.867 128.867 127.537 1.330 RESID 90 (R): HA 4.429 4.429 4.161 0.268 RESID 90 (R): CA 51.568 51.568 51.545 0.023 RESID 90 (R): CB 30.994 30.994 29.579 1.415 RESID 90 (R): H 7.018 7.018 7.834 -0.816 RESID 91 (P): HA 4.190 4.190 4.191 -0.001 RESID 91 (P): C 176.284 176.284 176.282 0.002 RESID 91 (P): CA 62.489 62.489 61.940 0.549 RESID 91 (P): CB 33.047 33.047 31.982 1.065 RESID 92 (K): N 119.987 119.987 123.875 -3.888 RESID 92 (K): HA 4.682 4.682 4.300 0.382 RESID 92 (K): CA 54.687 54.687 55.826 -1.139 RESID 92 (K): CB 35.059 35.059 33.383 1.676 RESID 92 (K): H 8.672 8.672 8.398 0.274 RESID 93 (R): HA 4.174 4.174 4.132 0.042 RESID 93 (R): C 178.848 178.848 178.413 0.435 RESID 93 (R): CA 59.192 59.192 58.439 0.753 RESID 93 (R): CB 29.796 29.796 29.126 0.670 RESID 94 (S): N 112.252 112.252 115.736 -3.484 RESID 94 (S): HA 4.266 4.266 4.339 -0.073 RESID 94 (S): C 175.827 175.827 175.220 0.607 RESID 94 (S): CA 60.087 60.087 61.001 -0.914 RESID 94 (S): CB 62.266 62.266 62.709 -0.443 RESID 94 (S): H 8.353 8.353 8.595 -0.242 RESID 95 (L): N 122.261 122.261 120.220 2.041 RESID 95 (L): HA 4.665 4.665 4.747 -0.082 RESID 95 (L): C 175.444 175.444 177.257 -1.813 RESID 95 (L): CA 54.104 54.104 53.797 0.307 RESID 95 (L): CB 41.912 41.912 42.449 -0.537 RESID 95 (L): H 7.229 7.229 7.297 -0.068 RESID 96 (Q): N 118.873 118.873 120.624 -1.751 RESID 96 (Q): HA 4.093 4.093 4.170 -0.077 RESID 96 (Q): C 177.668 177.668 177.368 0.300 RESID 96 (Q): CA 60.710 60.710 59.194 1.516 RESID 96 (Q): CB 28.981 28.981 28.169 0.812 RESID 96 (Q): H 7.390 7.390 7.864 -0.474 RESID 97 (K): N 116.416 116.416 119.657 -3.241 RESID 97 (K): HA 4.117 4.117 4.071 0.046 RESID 97 (K): C 179.237 179.237 179.183 0.054 RESID 97 (K): CA 59.393 59.393 58.662 0.731 RESID 97 (K): CB 31.516 31.516 31.569 -0.053 RESID 97 (K): H 8.595 8.595 8.251 0.344 RESID 98 (Y): N 123.922 123.922 121.626 2.296 RESID 98 (Y): HA 4.137 4.137 4.145 -0.008 RESID 98 (Y): C 177.309 177.309 177.618 -0.309 RESID 98 (Y): CA 62.229 62.229 61.744 0.485 RESID 98 (Y): CB 37.290 37.290 38.246 -0.956 RESID 98 (Y): H 7.558 7.558 8.135 -0.577 RESID 99 (Y): N 118.047 118.047 117.919 0.128 RESID 99 (Y): HA 5.108 5.108 3.881 1.227 RESID 99 (Y): CA 57.898 57.898 61.544 -3.646 RESID 99 (Y): CB 37.222 37.222 38.091 -0.869 RESID 99 (Y): H 8.624 8.624 7.656 0.968 RESID 100 (E): N 118.804 118.804 118.633 0.171 RESID 100 (E): HA 4.066 4.066 3.940 0.126 RESID 100 (E): C 178.595 178.595 178.381 0.214 RESID 100 (E): CA 59.485 59.485 59.406 0.079 RESID 100 (E): CB 29.795 29.795 29.093 0.702 RESID 100 (E): H 8.348 8.348 8.762 -0.414 RESID 101 (A): N 123.315 123.315 122.038 1.277 RESID 101 (A): HA 4.295 4.295 4.039 0.256 RESID 101 (A): C 181.438 181.438 179.769 1.669 RESID 101 (A): CA 54.858 54.858 54.802 0.056 RESID 101 (A): CB 18.677 18.677 18.527 0.150 RESID 101 (A): H 7.963 7.963 7.668 0.295 RESID 102 (V): N 120.092 120.092 118.458 1.634 RESID 102 (V): HA 3.777 3.777 3.474 0.303 RESID 102 (V): C 176.958 176.958 178.231 -1.273 RESID 102 (V): CA 67.405 67.405 66.277 1.128 RESID 102 (V): CB 31.836 31.836 31.638 0.198 RESID 102 (V): H 8.321 8.321 7.589 0.732 RESID 103 (K): N 120.226 120.226 118.705 1.521 RESID 103 (K): HA 3.926 3.926 4.068 -0.142 RESID 103 (K): C 178.354 178.354 178.546 -0.192 RESID 103 (K): CA 59.683 59.683 59.056 0.627 RESID 103 (K): CB 32.176 32.176 31.844 0.332 RESID 103 (K): H 8.266 8.266 8.157 0.109 RESID 104 (E): N 116.521 116.521 119.762 -3.241 RESID 104 (E): HA 3.961 3.961 4.077 -0.116 RESID 104 (E): C 178.628 178.628 178.516 0.112 RESID 104 (E): CA 59.110 59.110 59.197 -0.087 RESID 104 (E): CB 29.725 29.725 29.082 0.643 RESID 104 (E): H 8.027 8.027 8.165 -0.138 RESID 105 (E): N 118.569 118.569 116.708 1.861 RESID 105 (E): HA 3.900 3.900 4.302 -0.402 RESID 105 (E): C 178.399 178.399 178.453 -0.054 RESID 105 (E): CA 58.265 58.265 57.422 0.842 RESID 105 (E): CB 29.773 29.773 29.985 -0.211 RESID 105 (E): H 7.225 7.225 7.692 -0.467 RESID 106 (L): N 116.938 116.938 119.158 -2.220 RESID 106 (L): HA 4.033 4.033 4.238 -0.205 RESID 106 (L): C 179.770 179.770 179.118 0.652 RESID 106 (L): CA 56.925 56.925 56.946 -0.021 RESID 106 (L): CB 40.285 40.285 42.123 -1.838 RESID 106 (L): H 8.273 8.273 7.283 0.990 RESID 107 (D): N 119.855 119.855 119.393 0.462 RESID 107 (D): HA 4.548 4.548 4.286 0.262 RESID 107 (D): C 177.891 177.891 177.828 0.063 RESID 107 (D): CA 55.933 55.933 57.450 -1.516 RESID 107 (D): CB 40.714 40.714 40.781 -0.067 RESID 107 (D): H 8.286 8.286 8.882 -0.596 RESID 108 (R): N 118.853 118.853 116.809 2.044 RESID 108 (R): HA 4.081 4.081 4.079 0.002 RESID 108 (R): C 177.325 177.325 178.797 -1.472 RESID 108 (R): CA 58.009 58.009 58.474 -0.465 RESID 108 (R): CB 30.404 30.404 29.654 0.750 RESID 108 (R): H 7.406 7.406 8.217 -0.811 RESID 109 (D): N 119.636 119.636 118.662 0.974 RESID 109 (D): HA 4.535 4.535 4.574 -0.039 RESID 109 (D): C 176.758 176.758 177.470 -0.712 RESID 109 (D): CA 55.238 55.238 56.254 -1.016 RESID 109 (D): CB 40.745 40.745 41.202 -0.457 RESID 109 (D): H 7.853 7.853 7.961 -0.108 RESID 110 (I): N 119.905 119.905 118.879 1.026 RESID 110 (I): HA 4.104 4.104 3.975 0.129 RESID 110 (I): C 176.642 176.642 176.653 -0.011 RESID 110 (I): CA 61.776 61.776 63.953 -2.177 RESID 110 (I): CB 38.454 38.454 38.719 -0.265 RESID 110 (I): H 7.623 7.623 7.274 0.348 RESID 111 (V): N 122.938 122.938 119.336 3.602 RESID 111 (V): HA 4.078 4.078 3.984 0.094 RESID 111 (V): C 176.668 176.668 175.699 0.969 RESID 111 (V): CA 63.037 63.037 62.798 0.239 RESID 111 (V): CB 32.482 32.482 33.621 -1.139 RESID 111 (V): H 8.043 8.043 8.171 -0.128 RESID 112 (S): N 118.345 118.345 124.466 -6.121 RESID 112 (S): HA 4.417 4.417 4.551 -0.134 RESID 112 (S): C 174.925 174.925 173.622 1.303 RESID 112 (S): CA 58.848 58.848 59.321 -0.473 RESID 112 (S): CB 63.551 63.551 61.666 1.885 RESID 112 (S): H 8.210 8.210 8.691 -0.481 RESID 113 (K): N 122.729 122.729 124.949 -2.220 RESID 113 (K): HA 4.318 4.318 4.298 0.020 RESID 113 (K): CA 56.596 56.596 56.758 -0.162 RESID 113 (K): CB 32.846 32.846 32.803 0.043 RESID 113 (K): H 8.295 8.295 8.137 0.158 RESID 114 (N): N 119.243 119.243 119.144 0.099 RESID 114 (N): HA 4.678 4.678 4.937 -0.259 RESID 114 (N): CA 53.483 53.483 52.339 1.144 RESID 114 (N): CB 38.858 38.858 39.066 -0.208 RESID 114 (N): H 8.372 8.372 7.991 0.381 RESID 115 (N): N 119.155 119.155 117.332 1.823 RESID 115 (N): HA 4.682 4.682 4.810 -0.128 RESID 115 (N): C 174.877 174.877 175.018 -0.141 RESID 115 (N): CA 53.483 53.483 53.242 0.241 RESID 115 (N): CB 38.858 38.858 38.802 0.056 RESID 115 (N): H 8.372 8.372 8.563 -0.191 RESID 116 (A): N 123.743 123.743 123.549 0.194 RESID 116 (A): HA 4.329 4.329 4.409 -0.080 RESID 116 (A): C 177.574 177.574 177.642 -0.068 RESID 116 (A): CA 52.693 52.693 52.531 0.162 RESID 116 (A): CB 19.347 19.347 19.185 0.162 RESID 116 (A): H 8.116 8.116 8.396 -0.280 RESID 117 (E): N 120.161 120.161 120.038 0.123 RESID 117 (E): HA 4.273 4.273 4.205 0.068 RESID 117 (E): C 175.557 175.557 176.785 -1.228 RESID 117 (E): CA 56.659 56.659 57.953 -1.294 RESID 117 (E): CB 30.154 30.154 29.826 0.328 RESID 117 (E): H 8.220 8.220 8.549 -0.329 N HA C CA CB H RESID 3 (M): -3.860 0.213 0.798 1.370 0.248 0.376 RESID 4 (G): -3.524 ----- -0.435 1.233 ----- 0.128 RESID 5 (N): 0.991 0.127 -0.991 -1.258 0.299 -0.372 RESID 6 (E): 3.520 -0.041 -0.036 0.939 0.310 0.094 RESID 7 (Y): -2.180 -0.146 0.129 0.050 0.656 0.598 RESID 8 (K): -1.736 -0.040 -0.149 -0.535 0.605 0.286 RESID 9 (D): 3.465 0.309 0.785 -0.567 2.209 0.141 RESID 10 (N): 4.400 -0.070 ----- 0.015 0.576 0.719 RESID 11 (A): ----- -0.039 ----- 1.604 -0.486 ----- RESID 12 (Y): -0.430 0.058 2.736 -0.785 2.172 0.417 RESID 13 (I): -6.250 0.095 -0.245 0.612 -0.382 0.337 RESID 14 (Y): -4.579 -0.291 -0.667 -0.897 0.091 -0.058 RESID 15 (I): -0.938 -0.771 -1.161 0.103 1.453 -0.105 RESID 16 (G): 0.061 ----- -0.278 0.705 ----- 0.954 RESID 17 (N): -0.240 0.252 0.329 -0.752 0.071 0.152 RESID 18 (L): -3.389 -0.169 1.622 -0.733 -0.225 0.819 RESID 19 (N): 1.336 -0.131 1.964 0.145 -0.472 0.174 RESID 20 (R): 9.054 -0.166 -0.403 0.585 -0.452 0.261 RESID 21 (E): 2.432 0.039 1.053 1.083 1.560 0.839 RESID 22 (L): -7.583 0.177 2.083 0.771 0.613 -0.028 RESID 23 (T): -3.966 -0.269 -0.176 0.452 0.967 0.573 RESID 24 (E): -3.496 -0.318 0.338 3.098 -2.076 0.787 RESID 25 (G): -1.467 ----- -0.516 0.889 ----- 0.055 RESID 26 (D): 0.162 0.048 -0.062 0.844 0.780 0.091 RESID 27 (I): -2.449 -0.214 0.167 0.991 -0.232 0.535 RESID 28 (L): -0.706 0.007 0.915 0.265 0.983 -0.339 RESID 29 (T): 6.316 0.080 -1.477 -0.307 -0.024 0.851 RESID 30 (V): -1.879 -0.359 2.483 0.577 2.275 0.018 RESID 31 (F): -6.404 -0.646 2.679 1.148 -1.242 0.680 RESID 32 (S): 4.341 0.709 -2.606 1.118 0.980 0.167 RESID 33 (E): 1.301 -1.951 -2.693 1.567 -2.052 -0.940 RESID 34 (Y): -7.485 -0.658 -2.293 0.073 -1.525 -1.167 RESID 35 (G): -3.213 ----- -1.315 0.217 ----- 0.002 RESID 36 (V): 0.740 0.142 ----- 0.705 -0.909 0.423 RESID 37 (P): ----- 0.103 ----- -0.028 -0.949 ----- RESID 38 (V): -4.683 0.346 ----- -2.760 -1.062 0.602 RESID 39 (D): 0.094 -0.265 0.638 1.471 -0.853 -0.348 RESID 40 (V): -0.774 0.068 -3.823 0.524 -0.944 -0.778 RESID 41 (I): 0.058 0.131 2.024 2.274 1.936 -0.229 RESID 42 (L): 0.630 -0.300 -0.875 0.246 0.409 -0.783 RESID 43 (S): -0.389 -0.548 0.169 1.221 -0.163 -0.697 RESID 44 (R): 1.867 -0.028 -0.703 -0.618 1.421 0.359 RESID 45 (D): 2.603 -0.304 0.323 0.502 1.076 0.132 RESID 46 (E): -0.827 -0.106 -1.121 0.074 -0.150 0.054 RESID 47 (N): -0.902 0.206 -0.331 -0.002 0.686 0.641 RESID 48 (T): -5.185 0.063 0.520 -1.183 0.874 0.169 RESID 49 (G): 0.499 ----- 0.287 0.371 ----- 0.478 RESID 50 (E): 3.363 -0.310 0.678 2.187 -0.055 0.117 RESID 51 (S): -0.985 0.067 1.518 -0.344 1.071 0.177 RESID 52 (Q): -1.355 0.035 0.999 -0.554 -0.039 0.413 RESID 53 (G): -2.121 ----- -0.731 1.383 ----- 0.937 RESID 54 (F): -5.690 0.162 -1.659 -0.552 -2.204 -0.426 RESID 55 (A): 0.288 -0.104 -1.711 -0.796 2.749 0.110 RESID 56 (Y): -1.346 -0.143 1.080 -1.160 -0.702 -0.002 RESID 57 (L): 2.113 -0.579 -2.378 1.116 0.376 -0.448 RESID 58 (K): 6.799 -0.350 0.476 -0.281 -0.137 -0.819 RESID 59 (Y): 2.317 0.444 ----- 1.789 0.403 0.584 RESID 60 (E): -0.732 -0.240 -0.124 2.748 2.145 1.023 RESID 61 (D): -2.277 0.169 1.410 -2.053 -0.241 0.417 RESID 62 (Q): -0.070 -0.050 1.008 0.084 -1.148 0.121 RESID 63 (R): 1.847 -0.480 -0.043 -0.135 ----- 0.079 RESID 64 (S): 1.300 -0.641 -0.593 2.291 ----- 0.018 RESID 65 (T): -8.673 -0.398 -0.806 -1.053 -0.317 0.046 RESID 66 (I): 1.143 -0.207 -0.717 -0.834 0.636 -0.951 RESID 67 (L): -5.608 -0.006 0.959 -0.155 0.732 -0.676 RESID 68 (A): -0.472 -0.013 -0.485 0.913 0.805 0.741 RESID 69 (V): 1.726 -0.477 1.095 0.745 0.627 0.572 RESID 70 (D): 0.400 -0.525 1.005 1.508 -2.213 0.334 RESID 71 (N): -6.515 0.221 -0.446 0.631 2.365 -0.249 RESID 72 (L): -3.346 0.521 0.857 -1.494 0.421 0.767 RESID 73 (N): 1.878 -0.070 0.830 1.310 0.939 -0.539 RESID 74 (G): 1.785 ----- -1.092 0.861 ----- 0.653 RESID 75 (F): -0.104 -0.122 0.057 1.063 1.365 0.083 RESID 76 (K): -1.345 0.415 0.009 0.312 1.368 -0.425 RESID 77 (I): -7.753 0.197 1.556 -0.077 0.902 -0.892 RESID 78 (G): 3.392 ----- 0.830 1.932 ----- 1.107 RESID 79 (G): 0.453 ----- -0.596 0.169 ----- 0.656 RESID 80 (R): -2.385 0.080 0.446 0.471 1.028 -0.574 RESID 81 (A): -2.592 -0.989 -0.751 0.812 -0.334 0.096 RESID 82 (L): 3.506 -0.270 1.318 1.346 0.602 0.797 RESID 83 (K): 1.614 -0.183 -0.591 0.261 -0.389 -0.728 RESID 84 (I): -3.032 0.137 -0.723 -1.514 0.443 -0.454 RESID 85 (D): -2.167 -0.064 0.225 0.016 0.702 -0.181 RESID 86 (H): -1.386 -0.248 -0.058 0.045 1.643 -0.066 RESID 87 (T): -2.829 -0.019 ----- 0.009 -1.155 -0.834 RESID 88 (F): -1.378 0.346 2.905 -0.360 0.209 -0.324 RESID 89 (Y): -4.714 -0.237 -0.755 0.447 -0.003 0.419 RESID 90 (R): 1.330 0.268 ----- 0.023 1.415 -0.816 RESID 91 (P): ----- -0.001 0.002 0.549 1.065 ----- RESID 92 (K): -3.888 0.382 ----- -1.139 1.676 0.274 RESID 93 (R): ----- 0.042 0.435 0.753 0.670 ----- RESID 94 (S): -3.484 -0.073 0.607 -0.914 -0.443 -0.242 RESID 95 (L): 2.041 -0.082 -1.813 0.307 -0.537 -0.068 RESID 96 (Q): -1.751 -0.077 0.300 1.516 0.812 -0.474 RESID 97 (K): -3.241 0.046 0.054 0.731 -0.053 0.344 RESID 98 (Y): 2.296 -0.008 -0.309 0.485 -0.956 -0.577 RESID 99 (Y): 0.128 1.227 ----- -3.646 -0.869 0.968 RESID 100 (E): 0.171 0.126 0.214 0.079 0.702 -0.414 RESID 101 (A): 1.277 0.256 1.669 0.056 0.150 0.295 RESID 102 (V): 1.634 0.303 -1.273 1.128 0.198 0.732 RESID 103 (K): 1.521 -0.142 -0.192 0.627 0.332 0.109 RESID 104 (E): -3.241 -0.116 0.112 -0.087 0.643 -0.138 RESID 105 (E): 1.861 -0.402 -0.054 0.842 -0.211 -0.467 RESID 106 (L): -2.220 -0.205 0.652 -0.021 -1.838 0.990 RESID 107 (D): 0.462 0.262 0.063 -1.516 -0.067 -0.596 RESID 108 (R): 2.044 0.002 -1.472 -0.465 0.750 -0.811 RESID 109 (D): 0.974 -0.039 -0.712 -1.016 -0.457 -0.108 RESID 110 (I): 1.026 0.129 -0.011 -2.177 -0.265 0.348 RESID 111 (V): 3.602 0.094 0.969 0.239 -1.139 -0.128 RESID 112 (S): -6.121 -0.134 1.303 -0.473 1.885 -0.481 RESID 113 (K): -2.220 0.020 ----- -0.162 0.043 0.158 RESID 114 (N): 0.099 -0.259 ----- 1.144 -0.208 0.381 RESID 115 (N): 1.823 -0.128 -0.141 0.241 0.056 -0.191 RESID 116 (A): 0.194 -0.080 -0.068 0.162 0.162 -0.280 RESID 117 (E): 0.123 0.068 -1.228 -1.294 0.328 -0.329 DATA CS_STAT_INFO N RMS: 3.223 ppm Count: 111 Average Difference: 0.659 +/- 3.169 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 125 Average Difference: 0.031 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.183 ppm Count: 104 Average Difference: -0.050 +/- 1.187 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 116 Average Difference: -0.236 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 1.049 ppm Count: 105 Average Difference: -0.248 +/- 1.025 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 111 Average Difference: -0.065 +/- 0.528 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.009 0.331 RESID 2 (A): C 177.830 177.830 177.329 0.501 RESID 2 (A): CA 52.693 52.693 53.486 -0.792 RESID 2 (A): CB 19.359 19.359 18.313 1.046 RESID 3 (M): N 119.580 119.580 122.127 -2.547 RESID 3 (M): HA 4.482 4.482 4.482 -0.000 RESID 3 (M): C 176.714 176.714 177.529 -0.815 RESID 3 (M): CA 55.590 55.590 54.832 0.758 RESID 3 (M): CB 32.922 32.922 33.568 -0.646 RESID 3 (M): H 8.451 8.451 7.889 0.562 RESID 4 (G): N 109.951 109.951 112.830 -2.879 RESID 4 (G): C 174.082 174.082 174.236 -0.154 RESID 4 (G): CA 45.466 45.466 44.643 0.823 RESID 4 (G): H 8.400 8.400 8.646 -0.246 RESID 5 (N): N 118.667 118.667 118.687 -0.020 RESID 5 (N): HA 4.684 4.684 4.913 -0.229 RESID 5 (N): C 175.489 175.489 176.145 -0.656 RESID 5 (N): CA 53.501 53.501 53.659 -0.158 RESID 5 (N): CB 38.966 38.966 38.794 0.172 RESID 5 (N): H 8.378 8.378 8.226 0.152 RESID 6 (E): N 120.908 120.908 120.370 0.538 RESID 6 (E): HA 4.166 4.166 4.077 0.089 RESID 6 (E): C 176.336 176.336 176.832 -0.496 RESID 6 (E): CA 57.269 57.269 58.167 -0.898 RESID 6 (E): CB 29.736 29.736 29.698 0.038 RESID 6 (E): H 8.620 8.620 8.074 0.546 RESID 7 (Y): N 120.339 120.339 114.361 5.978 RESID 7 (Y): HA 4.500 4.500 4.305 0.195 RESID 7 (Y): C 175.808 175.808 176.491 -0.683 RESID 7 (Y): CA 58.151 58.151 58.395 -0.244 RESID 7 (Y): CB 38.194 38.194 36.495 1.700 RESID 7 (Y): H 8.045 8.045 8.069 -0.024 RESID 8 (K): N 121.700 121.700 119.682 2.018 RESID 8 (K): HA 4.150 4.150 3.851 0.299 RESID 8 (K): C 175.868 175.868 175.923 -0.055 RESID 8 (K): CA 56.562 56.562 57.862 -1.300 RESID 8 (K): CB 33.158 33.158 31.684 1.474 RESID 8 (K): H 7.829 7.829 8.246 -0.417 RESID 9 (D): N 119.811 119.811 116.405 3.406 RESID 9 (D): HA 4.638 4.638 4.542 0.096 RESID 9 (D): C 175.972 175.972 175.499 0.473 RESID 9 (D): CA 54.624 54.624 54.021 0.603 RESID 9 (D): CB 41.539 41.539 40.136 1.403 RESID 9 (D): H 8.137 8.137 8.080 0.057 RESID 10 (N): N 119.794 119.794 119.379 0.415 RESID 10 (N): HA 4.972 4.972 5.099 -0.127 RESID 10 (N): CA 52.845 52.845 52.983 -0.138 RESID 10 (N): CB 38.759 38.759 41.052 -2.293 RESID 10 (N): H 8.292 8.292 7.808 0.484 RESID 11 (A): HA 4.603 4.603 4.405 0.198 RESID 11 (A): CA 53.249 53.249 53.684 -0.435 RESID 11 (A): CB 19.188 19.188 19.388 -0.200 RESID 12 (Y): N 118.889 118.889 118.550 0.339 RESID 12 (Y): HA 5.144 5.144 5.393 -0.249 RESID 12 (Y): C 177.773 177.773 175.840 1.933 RESID 12 (Y): CA 57.183 57.183 58.458 -1.275 RESID 12 (Y): CB 42.582 42.582 39.694 2.888 RESID 12 (Y): H 8.057 8.057 7.984 0.073 RESID 13 (I): N 112.765 112.765 118.499 -5.734 RESID 13 (I): HA 5.154 5.154 4.990 0.164 RESID 13 (I): C 174.312 174.312 174.412 -0.100 RESID 13 (I): CA 60.036 60.036 59.324 0.712 RESID 13 (I): CB 39.896 39.896 41.249 -1.353 RESID 13 (I): H 9.310 9.310 9.350 -0.040 RESID 14 (Y): N 124.417 124.417 127.970 -3.553 RESID 14 (Y): HA 4.707 4.707 4.868 -0.161 RESID 14 (Y): C 173.058 173.058 173.754 -0.696 RESID 14 (Y): CA 56.212 56.212 57.399 -1.187 RESID 14 (Y): CB 40.219 40.219 39.840 0.379 RESID 14 (Y): H 9.252 9.252 9.197 0.055 RESID 15 (I): N 127.660 127.660 127.402 0.258 RESID 15 (I): HA 4.265 4.265 4.863 -0.598 RESID 15 (I): C 173.705 173.705 174.354 -0.649 RESID 15 (I): CA 59.486 59.486 59.577 -0.091 RESID 15 (I): CB 40.002 40.002 39.306 0.696 RESID 15 (I): H 8.558 8.558 8.515 0.043 RESID 16 (G): N 112.792 112.792 112.001 0.791 RESID 16 (G): C 173.110 173.110 172.938 0.172 RESID 16 (G): CA 43.249 43.249 42.722 0.527 RESID 16 (G): H 9.516 9.516 8.723 0.793 RESID 17 (N): N 115.139 115.139 115.499 -0.360 RESID 17 (N): HA 4.396 4.396 4.215 0.181 RESID 17 (N): C 174.854 174.854 174.821 0.033 RESID 17 (N): CA 53.236 53.236 53.920 -0.684 RESID 17 (N): CB 37.933 37.933 38.237 -0.304 RESID 17 (N): H 8.511 8.511 8.489 0.022 RESID 18 (L): N 114.660 114.660 117.189 -2.529 RESID 18 (L): HA 4.036 4.036 4.219 -0.183 RESID 18 (L): C 178.161 178.161 176.639 1.522 RESID 18 (L): CA 53.884 53.884 55.051 -1.167 RESID 18 (L): CB 42.562 42.562 42.423 0.139 RESID 18 (L): H 7.839 7.839 7.239 0.600 RESID 19 (N): N 122.707 122.707 119.350 3.357 RESID 19 (N): HA 4.363 4.363 4.563 -0.200 RESID 19 (N): C 178.037 178.037 176.823 1.214 RESID 19 (N): CA 54.604 54.604 53.060 1.544 RESID 19 (N): CB 38.812 38.812 40.205 -1.393 RESID 19 (N): H 8.779 8.779 8.744 0.035 RESID 20 (R): N 128.724 128.724 123.477 5.247 RESID 20 (R): HA 3.853 3.853 3.948 -0.095 RESID 20 (R): C 175.612 175.612 176.507 -0.895 RESID 20 (R): CA 58.774 58.774 58.426 0.347 RESID 20 (R): CB 29.684 29.684 30.273 -0.588 RESID 20 (R): H 8.954 8.954 8.807 0.147 RESID 21 (E): N 117.609 117.609 115.670 1.939 RESID 21 (E): HA 4.273 4.273 4.305 -0.032 RESID 21 (E): C 177.285 177.285 176.665 0.620 RESID 21 (E): CA 56.782 56.782 55.689 1.093 RESID 21 (E): CB 30.498 30.498 29.191 1.307 RESID 21 (E): H 9.092 9.092 7.806 1.286 RESID 22 (L): N 116.169 116.169 122.017 -5.848 RESID 22 (L): HA 4.556 4.556 4.520 0.036 RESID 22 (L): C 178.328 178.328 176.683 1.645 RESID 22 (L): CA 55.656 55.656 54.909 0.747 RESID 22 (L): CB 42.226 42.226 42.022 0.204 RESID 22 (L): H 7.208 7.208 7.592 -0.384 RESID 23 (T): N 113.733 113.733 117.983 -4.250 RESID 23 (T): HA 4.349 4.349 4.754 -0.405 RESID 23 (T): C 175.225 175.225 175.329 -0.104 RESID 23 (T): CA 59.960 59.960 59.476 0.484 RESID 23 (T): CB 72.172 72.172 71.296 0.876 RESID 23 (T): H 8.732 8.732 9.268 -0.536 RESID 24 (E): N 119.838 119.838 121.448 -1.610 RESID 24 (E): HA 3.657 3.657 3.957 -0.300 RESID 24 (E): C 178.983 178.983 179.298 -0.315 RESID 24 (E): CA 63.571 63.571 60.912 2.659 RESID 24 (E): CB 27.346 27.346 28.812 -1.466 RESID 24 (E): H 9.761 9.761 8.951 0.810 RESID 25 (G): N 104.462 104.462 106.694 -2.232 RESID 25 (G): C 175.139 175.139 175.993 -0.854 RESID 25 (G): CA 47.605 47.605 46.997 0.608 RESID 25 (G): H 8.486 8.486 8.717 -0.231 RESID 26 (D): N 123.296 123.296 123.039 0.257 RESID 26 (D): HA 4.570 4.570 4.478 0.092 RESID 26 (D): C 178.135 178.135 178.650 -0.515 RESID 26 (D): CA 57.812 57.812 57.638 0.174 RESID 26 (D): CB 41.885 41.885 40.853 1.032 RESID 26 (D): H 7.960 7.960 7.660 0.300 RESID 27 (I): N 118.853 118.853 120.892 -2.039 RESID 27 (I): HA 3.607 3.607 3.802 -0.195 RESID 27 (I): C 178.424 178.424 178.209 0.215 RESID 27 (I): CA 65.741 65.741 65.085 0.656 RESID 27 (I): CB 37.712 37.712 37.792 -0.080 RESID 27 (I): H 8.159 8.159 7.349 0.810 RESID 28 (L): N 118.549 118.549 120.395 -1.846 RESID 28 (L): HA 3.904 3.904 4.053 -0.149 RESID 28 (L): C 180.057 180.057 180.051 0.006 RESID 28 (L): CA 58.531 58.531 58.034 0.497 RESID 28 (L): CB 41.945 41.945 40.003 1.942 RESID 28 (L): H 8.414 8.414 8.596 -0.182 RESID 29 (T): N 122.156 122.156 115.295 6.861 RESID 29 (T): HA 4.032 4.032 4.038 -0.006 RESID 29 (T): C 175.113 175.113 176.446 -1.333 RESID 29 (T): CA 66.754 66.754 66.047 0.707 RESID 29 (T): CB 68.490 68.490 68.732 -0.242 RESID 29 (T): H 8.715 8.715 7.700 1.015 RESID 30 (V): N 116.487 116.487 120.131 -3.644 RESID 30 (V): HA 3.831 3.831 3.750 0.081 RESID 30 (V): C 179.968 179.968 177.801 2.167 RESID 30 (V): CA 65.515 65.515 66.253 -0.738 RESID 30 (V): CB 33.044 33.044 32.031 1.013 RESID 30 (V): H 7.713 7.713 7.794 -0.081 RESID 31 (F): N 113.658 113.658 118.933 -5.275 RESID 31 (F): HA 3.867 3.867 4.830 -0.963 RESID 31 (F): C 179.577 179.577 178.420 1.157 RESID 31 (F): CA 62.403 62.403 59.527 2.876 RESID 31 (F): CB 37.313 37.313 38.512 -1.199 RESID 31 (F): H 8.876 8.876 9.126 -0.250 RESID 32 (S): N 118.635 118.635 116.034 2.601 RESID 32 (S): HA 5.381 5.381 4.544 0.837 RESID 32 (S): C 172.662 172.662 175.956 -3.294 RESID 32 (S): CA 61.338 61.338 61.262 0.076 RESID 32 (S): CB 63.875 63.875 62.910 0.965 RESID 32 (S): H 8.106 8.106 8.201 -0.095 RESID 33 (E): N 121.234 121.234 120.845 0.389 RESID 33 (E): HA 2.157 2.157 4.005 -1.848 RESID 33 (E): C 174.223 174.223 176.157 -1.934 RESID 33 (E): CA 59.640 59.640 57.103 2.537 RESID 33 (E): CB 27.831 27.831 29.278 -1.447 RESID 33 (E): H 6.964 6.964 7.520 -0.556 RESID 34 (Y): N 107.930 107.930 117.879 -9.949 RESID 34 (Y): HA 4.153 4.153 4.652 -0.499 RESID 34 (Y): C 173.208 173.208 174.452 -1.244 RESID 34 (Y): CA 57.329 57.329 56.903 0.426 RESID 34 (Y): CB 38.878 38.878 38.588 0.290 RESID 34 (Y): H 6.229 6.229 7.534 -1.305 RESID 35 (G): N 103.542 103.542 106.034 -2.492 RESID 35 (G): C 170.379 170.379 172.078 -1.699 RESID 35 (G): CA 44.679 44.679 44.781 -0.102 RESID 35 (G): H 7.257 7.257 7.446 -0.189 RESID 36 (V): N 120.446 120.446 120.931 -0.485 RESID 36 (V): HA 4.504 4.504 4.631 -0.127 RESID 36 (V): CA 59.715 59.715 59.013 0.702 RESID 36 (V): CB 34.031 34.031 33.705 0.327 RESID 36 (V): H 8.438 8.438 8.479 -0.041 RESID 37 (P): HA 4.703 4.703 4.303 0.400 RESID 37 (P): CA 62.374 62.374 62.614 -0.240 RESID 37 (P): CB 32.071 32.071 31.462 0.609 RESID 38 (V): N 113.929 113.929 118.251 -4.322 RESID 38 (V): HA 4.482 4.482 4.136 0.345 RESID 38 (V): CA 60.454 60.454 62.164 -1.710 RESID 38 (V): CB 32.504 32.504 32.532 -0.028 RESID 38 (V): H 8.966 8.966 8.564 0.402 RESID 39 (D): N 118.213 118.213 117.589 0.624 RESID 39 (D): HA 4.675 4.675 4.828 -0.153 RESID 39 (D): C 174.637 174.637 173.571 1.066 RESID 39 (D): CA 54.688 54.688 54.106 0.582 RESID 39 (D): CB 43.807 43.807 44.275 -0.468 RESID 39 (D): H 7.500 7.500 7.644 -0.144 RESID 40 (V): N 121.576 121.576 121.909 -0.333 RESID 40 (V): HA 4.991 4.991 4.796 0.195 RESID 40 (V): C 170.562 170.562 173.346 -2.784 RESID 40 (V): CA 60.358 60.358 59.912 0.446 RESID 40 (V): CB 34.219 34.219 34.812 -0.593 RESID 40 (V): H 7.657 7.657 8.449 -0.792 RESID 41 (I): N 125.384 125.384 122.683 2.701 RESID 41 (I): HA 4.818 4.818 4.591 0.227 RESID 41 (I): C 175.425 175.425 173.064 2.361 RESID 41 (I): CA 61.490 61.490 59.123 2.367 RESID 41 (I): CB 42.556 42.556 41.299 1.257 RESID 41 (I): H 8.901 8.901 8.992 -0.091 RESID 42 (L): N 128.888 128.888 126.237 2.651 RESID 42 (L): HA 4.461 4.461 4.787 -0.326 RESID 42 (L): C 174.934 174.934 175.408 -0.474 RESID 42 (L): CA 53.377 53.377 53.057 0.320 RESID 42 (L): CB 43.539 43.539 43.612 -0.073 RESID 42 (L): H 8.344 8.344 8.910 -0.566 RESID 43 (S): N 122.818 122.818 121.412 1.406 RESID 43 (S): HA 3.876 3.876 4.537 -0.661 RESID 43 (S): C 173.869 173.869 173.221 0.648 RESID 43 (S): CA 59.688 59.688 58.473 1.215 RESID 43 (S): CB 62.673 62.673 63.175 -0.502 RESID 43 (S): H 8.362 8.362 8.842 -0.480 RESID 44 (R): N 128.045 128.045 124.554 3.491 RESID 44 (R): HA 4.829 4.829 4.877 -0.048 RESID 44 (R): C 175.031 175.031 174.426 0.605 RESID 44 (R): CA 54.062 54.062 53.811 0.251 RESID 44 (R): CB 34.298 34.298 33.336 0.962 RESID 44 (R): H 8.079 8.079 7.971 0.108 RESID 45 (D): N 123.491 123.491 120.763 2.728 RESID 45 (D): HA 4.237 4.237 4.510 -0.273 RESID 45 (D): C 177.487 177.487 176.775 0.712 RESID 45 (D): CA 54.917 54.917 54.372 0.545 RESID 45 (D): CB 43.611 43.611 42.792 0.819 RESID 45 (D): H 8.663 8.663 8.624 0.039 RESID 46 (E): N 125.446 125.446 125.300 0.146 RESID 46 (E): HA 3.907 3.907 4.051 -0.144 RESID 46 (E): C 175.655 175.655 176.691 -1.036 RESID 46 (E): CA 58.873 58.873 58.231 0.642 RESID 46 (E): CB 29.654 29.654 29.915 -0.261 RESID 46 (E): H 9.007 9.007 8.783 0.224 RESID 47 (N): N 115.343 115.343 116.860 -1.517 RESID 47 (N): HA 4.884 4.884 4.659 0.225 RESID 47 (N): C 176.665 176.665 176.909 -0.244 RESID 47 (N): CA 54.939 54.939 54.972 -0.033 RESID 47 (N): CB 40.230 40.230 39.715 0.515 RESID 47 (N): H 8.947 8.947 8.334 0.613 RESID 48 (T): N 107.604 107.604 112.277 -4.673 RESID 48 (T): HA 4.468 4.468 4.476 -0.008 RESID 48 (T): C 176.465 176.465 175.241 1.224 RESID 48 (T): CA 61.555 61.555 62.101 -0.546 RESID 48 (T): CB 71.342 71.342 70.241 1.101 RESID 48 (T): H 8.450 8.450 8.760 -0.310 RESID 49 (G): N 111.809 111.809 110.598 1.211 RESID 49 (G): C 173.193 173.193 173.230 -0.037 RESID 49 (G): CA 45.723 45.723 45.657 0.066 RESID 49 (G): H 8.632 8.632 7.756 0.876 RESID 50 (E): N 120.089 120.089 118.306 1.783 RESID 50 (E): HA 4.133 4.133 4.338 -0.205 RESID 50 (E): C 176.586 176.586 176.526 0.060 RESID 50 (E): CA 56.532 56.532 54.875 1.657 RESID 50 (E): CB 31.084 31.084 30.135 0.949 RESID 50 (E): H 7.825 7.825 7.939 -0.114 RESID 51 (S): N 115.686 115.686 120.095 -4.409 RESID 51 (S): HA 4.273 4.273 4.175 0.098 RESID 51 (S): C 176.516 176.516 174.561 1.955 RESID 51 (S): CA 58.415 58.415 59.578 -1.163 RESID 51 (S): CB 64.668 64.668 63.271 1.397 RESID 51 (S): H 8.871 8.871 8.635 0.236 RESID 52 (Q): N 123.284 123.284 121.748 1.536 RESID 52 (Q): HA 4.491 4.491 4.349 0.142 RESID 52 (Q): C 177.471 177.471 176.895 0.576 RESID 52 (Q): CA 55.147 55.147 56.012 -0.865 RESID 52 (Q): CB 29.880 29.880 29.727 0.153 RESID 52 (Q): H 9.103 9.103 8.679 0.424 RESID 53 (G): N 105.865 105.865 106.824 -0.959 RESID 53 (G): C 172.010 172.010 172.557 -0.547 RESID 53 (G): CA 46.645 46.645 44.933 1.712 RESID 53 (G): H 8.888 8.888 7.788 1.100 RESID 54 (F): N 112.097 112.097 118.619 -6.522 RESID 54 (F): HA 5.346 5.346 5.267 0.079 RESID 54 (F): C 171.548 171.548 173.364 -1.816 RESID 54 (F): CA 55.671 55.671 55.918 -0.247 RESID 54 (F): CB 40.680 40.680 42.798 -2.118 RESID 54 (F): H 6.879 6.879 7.144 -0.265 RESID 55 (A): N 122.332 122.332 121.169 1.163 RESID 55 (A): HA 5.123 5.123 4.940 0.183 RESID 55 (A): C 173.074 173.074 174.578 -1.504 RESID 55 (A): CA 49.529 49.529 50.908 -1.379 RESID 55 (A): CB 25.739 25.739 22.626 3.113 RESID 55 (A): H 9.051 9.051 8.873 0.178 RESID 56 (Y): N 115.022 115.022 115.912 -0.890 RESID 56 (Y): HA 5.674 5.674 5.849 -0.175 RESID 56 (Y): C 175.292 175.292 174.220 1.072 RESID 56 (Y): CA 55.581 55.581 56.765 -1.184 RESID 56 (Y): CB 42.347 42.347 43.495 -1.148 RESID 56 (Y): H 9.007 9.007 8.986 0.021 RESID 57 (L): N 122.695 122.695 120.482 2.213 RESID 57 (L): HA 4.759 4.759 4.933 -0.174 RESID 57 (L): C 172.173 172.173 174.026 -1.853 RESID 57 (L): CA 54.816 54.816 54.114 0.702 RESID 57 (L): CB 46.906 46.906 46.334 0.572 RESID 57 (L): H 8.648 8.648 9.083 -0.435 RESID 58 (K): N 125.954 125.954 122.440 3.514 RESID 58 (K): HA 4.465 4.465 5.089 -0.624 RESID 58 (K): C 174.900 174.900 175.107 -0.207 RESID 58 (K): CA 54.623 54.623 54.640 -0.017 RESID 58 (K): CB 36.546 36.546 35.749 0.797 RESID 58 (K): H 7.948 7.948 8.687 -0.739 RESID 59 (Y): N 126.396 126.396 125.415 0.981 RESID 59 (Y): HA 5.100 5.100 4.540 0.560 RESID 59 (Y): CA 57.974 57.974 58.479 -0.505 RESID 59 (Y): CB 42.498 42.498 39.706 2.792 RESID 59 (Y): H 9.007 9.007 8.549 0.458 RESID 60 (E): N 120.848 120.848 120.187 0.661 RESID 60 (E): HA 3.873 3.873 4.026 -0.153 RESID 60 (E): C 175.081 175.081 175.827 -0.746 RESID 60 (E): CA 59.053 59.053 58.810 0.242 RESID 60 (E): CB 30.867 30.867 30.241 0.626 RESID 60 (E): H 8.973 8.973 8.611 0.362 RESID 61 (D): N 117.604 117.604 114.994 2.610 RESID 61 (D): HA 4.866 4.866 4.878 -0.012 RESID 61 (D): C 176.598 176.598 176.513 0.085 RESID 61 (D): CA 51.112 51.112 52.535 -1.423 RESID 61 (D): CB 43.424 43.424 43.198 0.226 RESID 61 (D): H 8.017 8.017 7.926 0.091 RESID 62 (Q): N 126.427 126.427 122.788 3.639 RESID 62 (Q): HA 4.270 4.270 4.093 0.177 RESID 62 (Q): C 178.514 178.514 178.025 0.489 RESID 62 (Q): CA 58.505 58.505 59.095 -0.590 RESID 62 (Q): CB 27.973 27.973 29.017 -1.044 RESID 62 (Q): H 9.007 9.007 8.753 0.254 RESID 63 (R): N 121.369 121.369 120.324 1.045 RESID 63 (R): HA 3.720 3.720 4.006 -0.286 RESID 63 (R): C 178.566 178.566 178.757 -0.191 RESID 63 (R): CA 59.082 59.082 59.670 -0.588 RESID 63 (R): H 9.013 9.013 9.025 -0.012 RESID 64 (S): N 115.216 115.216 114.513 0.703 RESID 64 (S): HA 3.746 3.746 4.116 -0.370 RESID 64 (S): C 175.695 175.695 175.943 -0.248 RESID 64 (S): CA 63.651 63.651 61.644 2.007 RESID 64 (S): H 8.207 8.207 7.688 0.519 RESID 65 (T): N 111.402 111.402 119.848 -8.446 RESID 65 (T): HA 3.785 3.785 4.213 -0.428 RESID 65 (T): C 175.556 175.556 176.491 -0.935 RESID 65 (T): CA 66.178 66.178 66.924 -0.746 RESID 65 (T): CB 68.414 68.414 68.802 -0.388 RESID 65 (T): H 7.640 7.640 7.239 0.401 RESID 66 (I): N 122.905 122.905 121.694 1.211 RESID 66 (I): HA 3.702 3.702 3.985 -0.283 RESID 66 (I): C 177.292 177.292 178.153 -0.861 RESID 66 (I): CA 64.254 64.254 65.231 -0.977 RESID 66 (I): CB 38.399 38.399 37.758 0.641 RESID 66 (I): H 6.702 6.702 8.619 -1.917 RESID 67 (L): N 114.425 114.425 121.506 -7.081 RESID 67 (L): HA 3.730 3.730 3.918 -0.188 RESID 67 (L): C 179.641 179.641 177.657 1.984 RESID 67 (L): CA 57.587 57.587 57.802 -0.215 RESID 67 (L): CB 41.682 41.682 41.413 0.270 RESID 67 (L): H 6.975 6.975 8.014 -1.039 RESID 68 (A): N 120.639 120.639 121.318 -0.679 RESID 68 (A): HA 3.435 3.435 3.483 -0.048 RESID 68 (A): C 179.087 179.087 179.581 -0.494 RESID 68 (A): CA 55.736 55.736 54.956 0.780 RESID 68 (A): CB 19.013 19.013 18.165 0.849 RESID 68 (A): H 8.225 8.225 8.102 0.122 RESID 69 (V): N 118.866 118.866 117.965 0.901 RESID 69 (V): HA 3.239 3.239 3.570 -0.331 RESID 69 (V): C 178.798 178.798 178.140 0.658 RESID 69 (V): CA 67.025 67.025 67.198 -0.173 RESID 69 (V): CB 31.837 31.837 31.587 0.250 RESID 69 (V): H 8.162 8.162 7.644 0.518 RESID 70 (D): N 117.230 117.230 118.325 -1.095 RESID 70 (D): HA 4.054 4.054 4.476 -0.422 RESID 70 (D): C 178.297 178.297 178.245 0.052 RESID 70 (D): CA 57.269 57.269 56.724 0.545 RESID 70 (D): CB 39.622 39.622 41.140 -1.518 RESID 70 (D): H 8.262 8.262 7.766 0.496 RESID 71 (N): N 111.214 111.214 116.938 -5.724 RESID 71 (N): HA 4.863 4.863 4.602 0.261 RESID 71 (N): C 176.614 176.614 176.856 -0.242 RESID 71 (N): CA 55.601 55.601 54.952 0.649 RESID 71 (N): CB 41.600 41.600 38.881 2.719 RESID 71 (N): H 7.541 7.541 8.213 -0.672 RESID 72 (L): N 116.127 116.127 116.735 -0.608 RESID 72 (L): HA 4.649 4.649 4.225 0.424 RESID 72 (L): C 177.465 177.465 175.575 1.890 RESID 72 (L): CA 54.351 54.351 54.292 0.059 RESID 72 (L): CB 42.548 42.548 42.102 0.446 RESID 72 (L): H 8.323 8.323 7.658 0.665 RESID 73 (N): N 118.792 118.792 117.886 0.906 RESID 73 (N): HA 4.411 4.411 4.647 -0.236 RESID 73 (N): C 177.085 177.085 176.466 0.619 RESID 73 (N): CA 56.554 56.554 54.872 1.682 RESID 73 (N): CB 39.458 39.458 38.634 0.824 RESID 73 (N): H 6.965 6.965 7.452 -0.487 RESID 74 (G): N 115.779 115.779 114.576 1.203 RESID 74 (G): C 172.848 172.848 173.991 -1.143 RESID 74 (G): CA 45.758 45.758 44.866 0.892 RESID 74 (G): H 9.389 9.389 8.185 1.204 RESID 75 (F): N 123.194 123.194 123.114 0.080 RESID 75 (F): HA 4.287 4.287 4.412 -0.125 RESID 75 (F): C 174.778 174.778 174.273 0.505 RESID 75 (F): CA 58.873 58.873 58.386 0.487 RESID 75 (F): CB 41.602 41.602 40.280 1.322 RESID 75 (F): H 8.133 8.133 8.044 0.089 RESID 76 (K): N 127.364 127.364 128.336 -0.972 RESID 76 (K): HA 4.671 4.671 4.592 0.079 RESID 76 (K): C 175.286 175.286 175.530 -0.244 RESID 76 (K): CA 56.252 56.252 55.419 0.833 RESID 76 (K): CB 33.201 33.201 32.683 0.518 RESID 76 (K): H 7.596 7.596 7.892 -0.296 RESID 77 (I): N 120.094 120.094 127.655 -7.561 RESID 77 (I): HA 4.358 4.358 4.198 0.160 RESID 77 (I): C 177.519 177.519 175.760 1.759 RESID 77 (I): CA 60.503 60.503 60.969 -0.466 RESID 77 (I): CB 40.636 40.636 39.478 1.158 RESID 77 (I): H 8.004 8.004 9.020 -1.016 RESID 78 (G): N 119.932 119.932 117.058 2.874 RESID 78 (G): C 175.944 175.944 175.015 0.929 RESID 78 (G): CA 47.219 47.219 45.028 2.191 RESID 78 (G): H 10.183 10.183 8.916 1.267 RESID 79 (G): N 104.505 104.505 105.148 -0.643 RESID 79 (G): C 173.347 173.347 174.110 -0.763 RESID 79 (G): CA 45.092 45.092 45.075 0.017 RESID 79 (G): H 8.892 8.892 8.452 0.440 RESID 80 (R): N 119.144 119.144 121.030 -1.886 RESID 80 (R): HA 4.666 4.666 4.555 0.111 RESID 80 (R): C 174.693 174.693 174.131 0.562 RESID 80 (R): CA 54.678 54.678 54.396 0.282 RESID 80 (R): CB 33.407 33.407 33.159 0.248 RESID 80 (R): H 7.281 7.281 7.386 -0.105 RESID 81 (A): N 126.229 126.229 126.718 -0.489 RESID 81 (A): HA 4.201 4.201 5.090 -0.889 RESID 81 (A): C 176.967 176.967 177.205 -0.238 RESID 81 (A): CA 51.129 51.129 50.916 0.213 RESID 81 (A): CB 19.200 19.200 20.057 -0.857 RESID 81 (A): H 8.673 8.673 8.439 0.234 RESID 82 (L): N 125.471 125.471 120.019 5.452 RESID 82 (L): HA 4.424 4.424 4.742 -0.318 RESID 82 (L): C 177.436 177.436 176.123 1.313 RESID 82 (L): CA 56.150 56.150 54.400 1.750 RESID 82 (L): CB 43.273 43.273 42.317 0.956 RESID 82 (L): H 8.702 8.702 8.346 0.356 RESID 83 (K): N 123.609 123.609 123.440 0.169 RESID 83 (K): HA 5.005 5.005 5.191 -0.186 RESID 83 (K): C 174.759 174.759 175.290 -0.531 RESID 83 (K): CA 54.785 54.785 53.983 0.802 RESID 83 (K): CB 34.446 34.446 34.180 0.266 RESID 83 (K): H 7.853 7.853 8.685 -0.832 RESID 84 (I): N 125.547 125.547 128.163 -2.616 RESID 84 (I): HA 5.699 5.699 5.529 0.170 RESID 84 (I): C 174.989 174.989 175.765 -0.776 RESID 84 (I): CA 58.419 58.419 59.957 -1.538 RESID 84 (I): CB 40.367 40.367 40.864 -0.497 RESID 84 (I): H 8.719 8.719 8.160 0.559 RESID 85 (D): N 124.650 124.650 122.514 2.136 RESID 85 (D): HA 5.004 5.004 4.986 0.018 RESID 85 (D): C 175.302 175.302 174.272 1.030 RESID 85 (D): CA 52.481 52.481 52.879 -0.398 RESID 85 (D): CB 45.469 45.469 44.546 0.923 RESID 85 (D): H 8.826 8.826 8.828 -0.002 RESID 86 (H): N 121.936 121.936 122.247 -0.311 RESID 86 (H): HA 4.703 4.703 5.015 -0.312 RESID 86 (H): C 175.216 175.216 175.004 0.212 RESID 86 (H): CA 57.944 57.944 56.980 0.964 RESID 86 (H): CB 31.480 31.480 30.590 0.890 RESID 86 (H): H 8.909 8.909 8.958 -0.049 RESID 87 (T): N 116.612 116.612 117.616 -1.004 RESID 87 (T): HA 4.688 4.688 4.513 0.175 RESID 87 (T): CA 61.030 61.030 60.488 0.542 RESID 87 (T): CB 69.903 69.903 71.174 -1.271 RESID 87 (T): H 8.521 8.521 8.616 -0.095 RESID 88 (F): N 123.233 123.233 125.913 -2.680 RESID 88 (F): HA 5.294 5.294 4.899 0.395 RESID 88 (F): C 176.452 176.452 173.946 2.506 RESID 88 (F): CA 55.933 55.933 56.953 -1.020 RESID 88 (F): CB 41.113 41.113 40.312 0.801 RESID 88 (F): H 8.145 8.145 8.534 -0.389 RESID 89 (Y): N 122.872 122.872 124.634 -1.762 RESID 89 (Y): HA 4.074 4.074 4.602 -0.528 RESID 89 (Y): C 173.089 173.089 174.132 -1.043 RESID 89 (Y): CA 57.529 57.529 55.404 2.125 RESID 89 (Y): CB 39.808 39.808 39.143 0.665 RESID 89 (Y): H 8.242 8.242 7.650 0.592 RESID 90 (R): N 128.867 128.867 122.091 6.776 RESID 90 (R): HA 4.429 4.429 3.983 0.446 RESID 90 (R): CA 51.568 51.568 53.256 -1.688 RESID 90 (R): CB 30.994 30.994 29.624 1.370 RESID 90 (R): H 7.018 7.018 8.422 -1.404 RESID 91 (P): HA 4.190 4.190 3.901 0.289 RESID 91 (P): C 176.284 176.284 176.154 0.130 RESID 91 (P): CA 62.489 62.489 62.321 0.168 RESID 91 (P): CB 33.047 33.047 31.417 1.630 RESID 92 (K): N 119.987 119.987 124.953 -4.966 RESID 92 (K): HA 4.682 4.682 4.180 0.502 RESID 92 (K): CA 54.687 54.687 56.313 -1.626 RESID 92 (K): CB 35.059 35.059 33.322 1.738 RESID 92 (K): H 8.672 8.672 8.309 0.363 RESID 93 (R): HA 4.174 4.174 4.140 0.034 RESID 93 (R): C 178.848 178.848 178.786 0.062 RESID 93 (R): CA 59.192 59.192 58.786 0.406 RESID 93 (R): CB 29.796 29.796 29.683 0.113 RESID 94 (S): N 112.252 112.252 114.209 -1.957 RESID 94 (S): HA 4.266 4.266 4.295 -0.029 RESID 94 (S): C 175.827 175.827 175.273 0.554 RESID 94 (S): CA 60.087 60.087 60.751 -0.663 RESID 94 (S): CB 62.266 62.266 62.794 -0.527 RESID 94 (S): H 8.353 8.353 8.510 -0.157 RESID 95 (L): N 122.261 122.261 119.395 2.866 RESID 95 (L): HA 4.665 4.665 4.763 -0.098 RESID 95 (L): C 175.444 175.444 177.479 -2.035 RESID 95 (L): CA 54.104 54.104 53.821 0.283 RESID 95 (L): CB 41.912 41.912 41.457 0.455 RESID 95 (L): H 7.229 7.229 7.439 -0.210 RESID 96 (Q): N 118.873 118.873 120.570 -1.697 RESID 96 (Q): HA 4.093 4.093 4.158 -0.065 RESID 96 (Q): C 177.668 177.668 177.492 0.176 RESID 96 (Q): CA 60.710 60.710 59.062 1.648 RESID 96 (Q): CB 28.981 28.981 28.403 0.578 RESID 96 (Q): H 7.390 7.390 7.638 -0.248 RESID 97 (K): N 116.416 116.416 119.573 -3.157 RESID 97 (K): HA 4.117 4.117 4.101 0.016 RESID 97 (K): C 179.237 179.237 179.129 0.108 RESID 97 (K): CA 59.393 59.393 58.355 1.038 RESID 97 (K): CB 31.516 31.516 31.573 -0.057 RESID 97 (K): H 8.595 8.595 8.201 0.394 RESID 98 (Y): N 123.922 123.922 121.944 1.978 RESID 98 (Y): HA 4.137 4.137 4.109 0.028 RESID 98 (Y): C 177.309 177.309 177.598 -0.289 RESID 98 (Y): CA 62.229 62.229 61.844 0.385 RESID 98 (Y): CB 37.290 37.290 38.147 -0.857 RESID 98 (Y): H 7.558 7.558 8.145 -0.587 RESID 99 (Y): N 118.047 118.047 117.717 0.330 RESID 99 (Y): HA 5.108 5.108 3.859 1.249 RESID 99 (Y): CA 57.898 57.898 61.929 -4.031 RESID 99 (Y): CB 37.222 37.222 38.164 -0.942 RESID 99 (Y): H 8.624 8.624 7.705 0.919 RESID 100 (E): N 118.804 118.804 118.790 0.014 RESID 100 (E): HA 4.066 4.066 3.952 0.114 RESID 100 (E): C 178.595 178.595 178.660 -0.065 RESID 100 (E): CA 59.485 59.485 59.172 0.313 RESID 100 (E): CB 29.795 29.795 29.089 0.706 RESID 100 (E): H 8.348 8.348 8.656 -0.308 RESID 101 (A): N 123.315 123.315 121.934 1.381 RESID 101 (A): HA 4.295 4.295 4.093 0.202 RESID 101 (A): C 181.438 181.438 179.771 1.667 RESID 101 (A): CA 54.858 54.858 54.811 0.047 RESID 101 (A): CB 18.677 18.677 18.372 0.305 RESID 101 (A): H 7.963 7.963 8.007 -0.044 RESID 102 (V): N 120.092 120.092 118.574 1.518 RESID 102 (V): HA 3.777 3.777 3.514 0.263 RESID 102 (V): C 176.958 176.958 177.645 -0.687 RESID 102 (V): CA 67.405 67.405 66.578 0.827 RESID 102 (V): CB 31.836 31.836 31.396 0.440 RESID 102 (V): H 8.321 8.321 7.488 0.833 RESID 103 (K): N 120.226 120.226 119.133 1.093 RESID 103 (K): HA 3.926 3.926 3.925 0.001 RESID 103 (K): C 178.354 178.354 178.536 -0.182 RESID 103 (K): CA 59.683 59.683 59.455 0.229 RESID 103 (K): CB 32.176 32.176 31.702 0.474 RESID 103 (K): H 8.266 8.266 7.832 0.434 RESID 104 (E): N 116.521 116.521 119.507 -2.986 RESID 104 (E): HA 3.961 3.961 3.951 0.010 RESID 104 (E): C 178.628 178.628 178.879 -0.251 RESID 104 (E): CA 59.110 59.110 59.685 -0.575 RESID 104 (E): CB 29.725 29.725 28.940 0.785 RESID 104 (E): H 8.027 8.027 8.122 -0.095 RESID 105 (E): N 118.569 118.569 118.630 -0.061 RESID 105 (E): HA 3.900 3.900 4.055 -0.155 RESID 105 (E): C 178.399 178.399 179.282 -0.883 RESID 105 (E): CA 58.265 58.265 58.890 -0.625 RESID 105 (E): CB 29.773 29.773 29.221 0.552 RESID 105 (E): H 7.225 7.225 7.792 -0.567 RESID 106 (L): N 116.938 116.938 118.608 -1.670 RESID 106 (L): HA 4.033 4.033 4.045 -0.012 RESID 106 (L): C 179.770 179.770 178.969 0.801 RESID 106 (L): CA 56.925 56.925 57.216 -0.291 RESID 106 (L): CB 40.285 40.285 41.853 -1.568 RESID 106 (L): H 8.273 8.273 7.237 1.036 RESID 107 (D): N 119.855 119.855 119.763 0.092 RESID 107 (D): HA 4.548 4.548 4.297 0.251 RESID 107 (D): C 177.891 177.891 178.454 -0.563 RESID 107 (D): CA 55.933 55.933 57.545 -1.612 RESID 107 (D): CB 40.714 40.714 40.889 -0.175 RESID 107 (D): H 8.286 8.286 8.803 -0.517 RESID 108 (R): N 118.853 118.853 116.626 2.227 RESID 108 (R): HA 4.081 4.081 4.161 -0.080 RESID 108 (R): C 177.325 177.325 177.594 -0.269 RESID 108 (R): CA 58.009 58.009 57.336 0.673 RESID 108 (R): CB 30.404 30.404 29.466 0.938 RESID 108 (R): H 7.406 7.406 7.919 -0.513 RESID 109 (D): N 119.636 119.636 118.314 1.322 RESID 109 (D): HA 4.535 4.535 4.615 -0.080 RESID 109 (D): C 176.758 176.758 177.362 -0.604 RESID 109 (D): CA 55.238 55.238 55.381 -0.143 RESID 109 (D): CB 40.745 40.745 42.495 -1.750 RESID 109 (D): H 7.853 7.853 7.686 0.167 RESID 110 (I): N 119.905 119.905 119.868 0.037 RESID 110 (I): HA 4.104 4.104 3.908 0.196 RESID 110 (I): C 176.642 176.642 177.041 -0.399 RESID 110 (I): CA 61.776 61.776 63.953 -2.177 RESID 110 (I): CB 38.454 38.454 38.762 -0.308 RESID 110 (I): H 7.623 7.623 7.526 0.097 RESID 111 (V): N 122.938 122.938 119.982 2.956 RESID 111 (V): HA 4.078 4.078 3.979 0.099 RESID 111 (V): C 176.668 176.668 175.291 1.377 RESID 111 (V): CA 63.037 63.037 62.563 0.474 RESID 111 (V): CB 32.482 32.482 33.244 -0.762 RESID 111 (V): H 8.043 8.043 8.072 -0.029 RESID 112 (S): N 118.345 118.345 120.573 -2.228 RESID 112 (S): HA 4.417 4.417 4.453 -0.036 RESID 112 (S): C 174.925 174.925 174.193 0.732 RESID 112 (S): CA 58.848 58.848 59.717 -0.869 RESID 112 (S): CB 63.551 63.551 63.567 -0.016 RESID 112 (S): H 8.210 8.210 8.405 -0.195 RESID 113 (K): N 122.729 122.729 119.646 3.083 RESID 113 (K): HA 4.318 4.318 4.635 -0.317 RESID 113 (K): CA 56.596 56.596 54.758 1.838 RESID 113 (K): CB 32.846 32.846 34.395 -1.549 RESID 113 (K): H 8.295 8.295 7.664 0.631 RESID 114 (N): N 119.243 119.243 121.076 -1.833 RESID 114 (N): HA 4.678 4.678 4.679 -0.001 RESID 114 (N): CA 53.483 53.483 53.339 0.144 RESID 114 (N): CB 38.858 38.858 39.247 -0.389 RESID 114 (N): H 8.372 8.372 8.332 0.040 RESID 115 (N): N 119.155 119.155 118.040 1.115 RESID 115 (N): HA 4.682 4.682 4.613 0.069 RESID 115 (N): C 174.877 174.877 173.927 0.950 RESID 115 (N): CA 53.483 53.483 53.813 -0.330 RESID 115 (N): CB 38.858 38.858 38.944 -0.086 RESID 115 (N): H 8.372 8.372 8.701 -0.329 RESID 116 (A): N 123.743 123.743 123.897 -0.154 RESID 116 (A): HA 4.329 4.329 4.386 -0.057 RESID 116 (A): C 177.574 177.574 178.139 -0.565 RESID 116 (A): CA 52.693 52.693 52.631 0.062 RESID 116 (A): CB 19.347 19.347 18.228 1.119 RESID 116 (A): H 8.116 8.116 8.198 -0.082 RESID 117 (E): N 120.161 120.161 122.262 -2.101 RESID 117 (E): HA 4.273 4.273 4.303 -0.030 RESID 117 (E): C 175.557 175.557 176.758 -1.201 RESID 117 (E): CA 56.659 56.659 57.465 -0.806 RESID 117 (E): CB 30.154 30.154 30.131 0.023 RESID 117 (E): H 8.220 8.220 8.755 -0.535 N HA C CA CB H RESID 3 (M): -2.547 -0.000 -0.815 0.758 -0.646 0.562 RESID 4 (G): -2.879 ----- -0.154 0.823 ----- -0.246 RESID 5 (N): -0.020 -0.229 -0.656 -0.158 0.172 0.152 RESID 6 (E): 0.538 0.089 -0.496 -0.898 0.038 0.546 RESID 7 (Y): 5.978 0.195 -0.683 -0.244 1.700 -0.024 RESID 8 (K): 2.018 0.299 -0.055 -1.300 1.474 -0.417 RESID 9 (D): 3.406 0.096 0.473 0.603 1.403 0.057 RESID 10 (N): 0.415 -0.127 ----- -0.138 -2.293 0.484 RESID 11 (A): ----- 0.198 ----- -0.435 -0.200 ----- RESID 12 (Y): 0.339 -0.249 1.933 -1.275 2.888 0.073 RESID 13 (I): -5.734 0.164 -0.100 0.712 -1.353 -0.040 RESID 14 (Y): -3.553 -0.161 -0.696 -1.187 0.379 0.055 RESID 15 (I): 0.258 -0.598 -0.649 -0.091 0.696 0.043 RESID 16 (G): 0.791 ----- 0.172 0.527 ----- 0.793 RESID 17 (N): -0.360 0.181 0.033 -0.684 -0.304 0.022 RESID 18 (L): -2.529 -0.183 1.522 -1.167 0.139 0.600 RESID 19 (N): 3.357 -0.200 1.214 1.544 -1.393 0.035 RESID 20 (R): 5.247 -0.095 -0.895 0.347 -0.588 0.147 RESID 21 (E): 1.939 -0.032 0.620 1.093 1.307 1.286 RESID 22 (L): -5.848 0.036 1.645 0.747 0.204 -0.384 RESID 23 (T): -4.250 -0.405 -0.104 0.484 0.876 -0.536 RESID 24 (E): -1.610 -0.300 -0.315 2.659 -1.466 0.810 RESID 25 (G): -2.232 ----- -0.854 0.608 ----- -0.231 RESID 26 (D): 0.257 0.092 -0.515 0.174 1.032 0.300 RESID 27 (I): -2.039 -0.195 0.215 0.656 -0.080 0.810 RESID 28 (L): -1.846 -0.149 0.006 0.497 1.942 -0.182 RESID 29 (T): 6.861 -0.006 -1.333 0.707 -0.242 1.015 RESID 30 (V): -3.644 0.081 2.167 -0.738 1.013 -0.081 RESID 31 (F): -5.275 -0.963 1.157 2.876 -1.199 -0.250 RESID 32 (S): 2.601 0.837 -3.294 0.076 0.965 -0.095 RESID 33 (E): 0.389 -1.848 -1.934 2.537 -1.447 -0.556 RESID 34 (Y): -9.949 -0.499 -1.244 0.426 0.290 -1.305 RESID 35 (G): -2.492 ----- -1.699 -0.102 ----- -0.189 RESID 36 (V): -0.485 -0.127 ----- 0.702 0.327 -0.041 RESID 37 (P): ----- 0.400 ----- -0.240 0.609 ----- RESID 38 (V): -4.322 0.345 ----- -1.710 -0.028 0.402 RESID 39 (D): 0.624 -0.153 1.066 0.582 -0.468 -0.144 RESID 40 (V): -0.333 0.195 -2.784 0.446 -0.593 -0.792 RESID 41 (I): 2.701 0.227 2.361 2.367 1.257 -0.091 RESID 42 (L): 2.651 -0.326 -0.474 0.320 -0.073 -0.566 RESID 43 (S): 1.406 -0.661 0.648 1.215 -0.502 -0.480 RESID 44 (R): 3.491 -0.048 0.605 0.251 0.962 0.108 RESID 45 (D): 2.728 -0.273 0.712 0.545 0.819 0.039 RESID 46 (E): 0.146 -0.144 -1.036 0.642 -0.261 0.224 RESID 47 (N): -1.517 0.225 -0.244 -0.033 0.515 0.613 RESID 48 (T): -4.673 -0.008 1.224 -0.546 1.101 -0.310 RESID 49 (G): 1.211 ----- -0.037 0.066 ----- 0.876 RESID 50 (E): 1.783 -0.205 0.060 1.657 0.949 -0.114 RESID 51 (S): -4.409 0.098 1.955 -1.163 1.397 0.236 RESID 52 (Q): 1.536 0.142 0.576 -0.865 0.153 0.424 RESID 53 (G): -0.959 ----- -0.547 1.712 ----- 1.100 RESID 54 (F): -6.522 0.079 -1.816 -0.247 -2.118 -0.265 RESID 55 (A): 1.163 0.183 -1.504 -1.379 3.113 0.178 RESID 56 (Y): -0.890 -0.175 1.072 -1.184 -1.148 0.021 RESID 57 (L): 2.213 -0.174 -1.853 0.702 0.572 -0.435 RESID 58 (K): 3.514 -0.624 -0.207 -0.017 0.797 -0.739 RESID 59 (Y): 0.981 0.560 ----- -0.505 2.792 0.458 RESID 60 (E): 0.661 -0.153 -0.746 0.242 0.626 0.362 RESID 61 (D): 2.610 -0.012 0.085 -1.423 0.226 0.091 RESID 62 (Q): 3.639 0.177 0.489 -0.590 -1.044 0.254 RESID 63 (R): 1.045 -0.286 -0.191 -0.588 ----- -0.012 RESID 64 (S): 0.703 -0.370 -0.248 2.007 ----- 0.519 RESID 65 (T): -8.446 -0.428 -0.935 -0.746 -0.388 0.401 RESID 66 (I): 1.211 -0.283 -0.861 -0.977 0.641 -1.917 RESID 67 (L): -7.081 -0.188 1.984 -0.215 0.270 -1.039 RESID 68 (A): -0.679 -0.048 -0.494 0.780 0.849 0.122 RESID 69 (V): 0.901 -0.331 0.658 -0.173 0.250 0.518 RESID 70 (D): -1.095 -0.422 0.052 0.545 -1.518 0.496 RESID 71 (N): -5.724 0.261 -0.242 0.649 2.719 -0.672 RESID 72 (L): -0.608 0.424 1.890 0.059 0.446 0.665 RESID 73 (N): 0.906 -0.236 0.619 1.682 0.824 -0.487 RESID 74 (G): 1.203 ----- -1.143 0.892 ----- 1.204 RESID 75 (F): 0.080 -0.125 0.505 0.487 1.322 0.089 RESID 76 (K): -0.972 0.079 -0.244 0.833 0.518 -0.296 RESID 77 (I): -7.561 0.160 1.759 -0.466 1.158 -1.016 RESID 78 (G): 2.874 ----- 0.929 2.191 ----- 1.267 RESID 79 (G): -0.643 ----- -0.763 0.017 ----- 0.440 RESID 80 (R): -1.886 0.111 0.562 0.282 0.248 -0.105 RESID 81 (A): -0.489 -0.889 -0.238 0.213 -0.857 0.234 RESID 82 (L): 5.452 -0.318 1.313 1.750 0.956 0.356 RESID 83 (K): 0.169 -0.186 -0.531 0.802 0.266 -0.832 RESID 84 (I): -2.616 0.170 -0.776 -1.538 -0.497 0.559 RESID 85 (D): 2.136 0.018 1.030 -0.398 0.923 -0.002 RESID 86 (H): -0.311 -0.312 0.212 0.964 0.890 -0.049 RESID 87 (T): -1.004 0.175 ----- 0.542 -1.271 -0.095 RESID 88 (F): -2.680 0.395 2.506 -1.020 0.801 -0.389 RESID 89 (Y): -1.762 -0.528 -1.043 2.125 0.665 0.592 RESID 90 (R): 6.776 0.446 ----- -1.688 1.370 -1.404 RESID 91 (P): ----- 0.289 0.130 0.168 1.630 ----- RESID 92 (K): -4.966 0.502 ----- -1.626 1.738 0.363 RESID 93 (R): ----- 0.034 0.062 0.406 0.113 ----- RESID 94 (S): -1.957 -0.029 0.554 -0.663 -0.527 -0.157 RESID 95 (L): 2.866 -0.098 -2.035 0.283 0.455 -0.210 RESID 96 (Q): -1.697 -0.065 0.176 1.648 0.578 -0.248 RESID 97 (K): -3.157 0.016 0.108 1.038 -0.057 0.394 RESID 98 (Y): 1.978 0.028 -0.289 0.385 -0.857 -0.587 RESID 99 (Y): 0.330 1.249 ----- -4.031 -0.942 0.919 RESID 100 (E): 0.014 0.114 -0.065 0.313 0.706 -0.308 RESID 101 (A): 1.381 0.202 1.667 0.047 0.305 -0.044 RESID 102 (V): 1.518 0.263 -0.687 0.827 0.440 0.833 RESID 103 (K): 1.093 0.001 -0.182 0.229 0.474 0.434 RESID 104 (E): -2.986 0.010 -0.251 -0.575 0.785 -0.095 RESID 105 (E): -0.061 -0.155 -0.883 -0.625 0.552 -0.567 RESID 106 (L): -1.670 -0.012 0.801 -0.291 -1.568 1.036 RESID 107 (D): 0.092 0.251 -0.563 -1.612 -0.175 -0.517 RESID 108 (R): 2.227 -0.080 -0.269 0.673 0.938 -0.513 RESID 109 (D): 1.322 -0.080 -0.604 -0.143 -1.750 0.167 RESID 110 (I): 0.037 0.196 -0.399 -2.177 -0.308 0.097 RESID 111 (V): 2.956 0.099 1.377 0.474 -0.762 -0.029 RESID 112 (S): -2.228 -0.036 0.732 -0.869 -0.016 -0.195 RESID 113 (K): 3.083 -0.317 ----- 1.838 -1.549 0.631 RESID 114 (N): -1.833 -0.001 ----- 0.144 -0.389 0.040 RESID 115 (N): 1.115 0.069 0.950 -0.330 -0.086 -0.329 RESID 116 (A): -0.154 -0.057 -0.565 0.062 1.119 -0.082 RESID 117 (E): -2.101 -0.030 -1.201 -0.806 0.023 -0.535 DATA CS_STAT_INFO N RMS: 3.092 ppm Count: 111 Average Difference: 0.328 +/- 3.088 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 125 Average Difference: 0.009 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.074 ppm Count: 104 Average Difference: 0.003 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 116 Average Difference: -0.129 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 1.076 ppm Count: 105 Average Difference: -0.265 +/- 1.048 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 111 Average Difference: -0.039 +/- 0.559 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.728 -0.388 RESID 2 (A): C 177.830 177.830 176.594 1.236 RESID 2 (A): CA 52.693 52.693 50.945 1.748 RESID 2 (A): CB 19.359 19.359 20.724 -1.365 RESID 3 (M): N 119.580 119.580 118.654 0.926 RESID 3 (M): HA 4.482 4.482 5.198 -0.716 RESID 3 (M): C 176.714 176.714 176.075 0.639 RESID 3 (M): CA 55.590 55.590 54.580 1.010 RESID 3 (M): CB 32.922 32.922 35.809 -2.887 RESID 3 (M): H 8.451 8.451 8.443 0.008 RESID 4 (G): N 109.951 109.951 106.579 3.372 RESID 4 (G): C 174.082 174.082 172.888 1.194 RESID 4 (G): CA 45.466 45.466 45.494 -0.028 RESID 4 (G): H 8.400 8.400 8.727 -0.327 RESID 5 (N): N 118.667 118.667 120.010 -1.343 RESID 5 (N): HA 4.684 4.684 4.989 -0.305 RESID 5 (N): C 175.489 175.489 175.964 -0.475 RESID 5 (N): CA 53.501 53.501 52.951 0.550 RESID 5 (N): CB 38.966 38.966 39.620 -0.654 RESID 5 (N): H 8.378 8.378 8.405 -0.027 RESID 6 (E): N 120.908 120.908 119.129 1.779 RESID 6 (E): HA 4.166 4.166 4.177 -0.011 RESID 6 (E): C 176.336 176.336 175.823 0.513 RESID 6 (E): CA 57.269 57.269 56.953 0.316 RESID 6 (E): CB 29.736 29.736 29.533 0.203 RESID 6 (E): H 8.620 8.620 8.411 0.209 RESID 7 (Y): N 120.339 120.339 119.491 0.848 RESID 7 (Y): HA 4.500 4.500 4.717 -0.217 RESID 7 (Y): C 175.808 175.808 175.003 0.805 RESID 7 (Y): CA 58.151 58.151 56.244 1.907 RESID 7 (Y): CB 38.194 38.194 40.407 -2.213 RESID 7 (Y): H 8.045 8.045 7.502 0.543 RESID 8 (K): N 121.700 121.700 118.565 3.135 RESID 8 (K): HA 4.150 4.150 4.331 -0.181 RESID 8 (K): C 175.868 175.868 175.640 0.228 RESID 8 (K): CA 56.562 56.562 55.026 1.536 RESID 8 (K): CB 33.158 33.158 32.801 0.357 RESID 8 (K): H 7.829 7.829 8.601 -0.772 RESID 9 (D): N 119.811 119.811 118.468 1.343 RESID 9 (D): HA 4.638 4.638 4.558 0.080 RESID 9 (D): C 175.972 175.972 175.332 0.640 RESID 9 (D): CA 54.624 54.624 53.885 0.740 RESID 9 (D): CB 41.539 41.539 40.763 0.776 RESID 9 (D): H 8.137 8.137 8.181 -0.044 RESID 10 (N): N 119.794 119.794 119.269 0.525 RESID 10 (N): HA 4.972 4.972 4.866 0.106 RESID 10 (N): CA 52.845 52.845 52.789 0.056 RESID 10 (N): CB 38.759 38.759 37.542 1.217 RESID 10 (N): H 8.292 8.292 8.124 0.168 RESID 11 (A): HA 4.603 4.603 4.451 0.152 RESID 11 (A): CA 53.249 53.249 53.148 0.101 RESID 11 (A): CB 19.188 19.188 19.474 -0.286 RESID 12 (Y): N 118.889 118.889 118.444 0.445 RESID 12 (Y): HA 5.144 5.144 5.348 -0.204 RESID 12 (Y): C 177.773 177.773 175.954 1.819 RESID 12 (Y): CA 57.183 57.183 58.311 -1.128 RESID 12 (Y): CB 42.582 42.582 40.051 2.531 RESID 12 (Y): H 8.057 8.057 7.898 0.159 RESID 13 (I): N 112.765 112.765 117.354 -4.589 RESID 13 (I): HA 5.154 5.154 5.129 0.025 RESID 13 (I): C 174.312 174.312 174.644 -0.332 RESID 13 (I): CA 60.036 60.036 59.072 0.964 RESID 13 (I): CB 39.896 39.896 41.112 -1.216 RESID 13 (I): H 9.310 9.310 9.417 -0.107 RESID 14 (Y): N 124.417 124.417 127.761 -3.344 RESID 14 (Y): HA 4.707 4.707 5.025 -0.318 RESID 14 (Y): C 173.058 173.058 174.081 -1.023 RESID 14 (Y): CA 56.212 56.212 57.415 -1.203 RESID 14 (Y): CB 40.219 40.219 39.699 0.520 RESID 14 (Y): H 9.252 9.252 9.016 0.236 RESID 15 (I): N 127.660 127.660 128.727 -1.067 RESID 15 (I): HA 4.265 4.265 5.068 -0.803 RESID 15 (I): C 173.705 173.705 174.648 -0.943 RESID 15 (I): CA 59.486 59.486 59.650 -0.164 RESID 15 (I): CB 40.002 40.002 38.920 1.082 RESID 15 (I): H 8.558 8.558 8.862 -0.304 RESID 16 (G): N 112.792 112.792 112.427 0.365 RESID 16 (G): C 173.110 173.110 172.992 0.118 RESID 16 (G): CA 43.249 43.249 42.760 0.489 RESID 16 (G): H 9.516 9.516 8.906 0.610 RESID 17 (N): N 115.139 115.139 115.482 -0.343 RESID 17 (N): HA 4.396 4.396 4.132 0.264 RESID 17 (N): C 174.854 174.854 173.965 0.889 RESID 17 (N): CA 53.236 53.236 53.548 -0.312 RESID 17 (N): CB 37.933 37.933 37.870 0.063 RESID 17 (N): H 8.511 8.511 8.154 0.357 RESID 18 (L): N 114.660 114.660 118.757 -4.097 RESID 18 (L): HA 4.036 4.036 4.329 -0.293 RESID 18 (L): C 178.161 178.161 176.101 2.060 RESID 18 (L): CA 53.884 53.884 54.464 -0.580 RESID 18 (L): CB 42.562 42.562 43.250 -0.688 RESID 18 (L): H 7.839 7.839 7.484 0.355 RESID 19 (N): N 122.707 122.707 118.314 4.393 RESID 19 (N): HA 4.363 4.363 4.611 -0.248 RESID 19 (N): C 178.037 178.037 176.724 1.313 RESID 19 (N): CA 54.604 54.604 52.698 1.906 RESID 19 (N): CB 38.812 38.812 40.493 -1.681 RESID 19 (N): H 8.779 8.779 8.482 0.298 RESID 20 (R): N 128.724 128.724 123.713 5.011 RESID 20 (R): HA 3.853 3.853 3.917 -0.064 RESID 20 (R): C 175.612 175.612 176.801 -1.189 RESID 20 (R): CA 58.774 58.774 59.171 -0.397 RESID 20 (R): CB 29.684 29.684 30.206 -0.522 RESID 20 (R): H 8.954 8.954 8.748 0.206 RESID 21 (E): N 117.609 117.609 113.822 3.787 RESID 21 (E): HA 4.273 4.273 4.222 0.051 RESID 21 (E): C 177.285 177.285 176.423 0.862 RESID 21 (E): CA 56.782 56.782 56.027 0.755 RESID 21 (E): CB 30.498 30.498 28.963 1.535 RESID 21 (E): H 9.092 9.092 8.191 0.901 RESID 22 (L): N 116.169 116.169 123.819 -7.650 RESID 22 (L): HA 4.556 4.556 4.361 0.195 RESID 22 (L): C 178.328 178.328 176.319 2.009 RESID 22 (L): CA 55.656 55.656 54.968 0.688 RESID 22 (L): CB 42.226 42.226 41.638 0.589 RESID 22 (L): H 7.208 7.208 7.690 -0.482 RESID 23 (T): N 113.733 113.733 116.158 -2.425 RESID 23 (T): HA 4.349 4.349 4.648 -0.299 RESID 23 (T): C 175.225 175.225 175.144 0.081 RESID 23 (T): CA 59.960 59.960 59.639 0.321 RESID 23 (T): CB 72.172 72.172 71.672 0.500 RESID 23 (T): H 8.732 8.732 8.053 0.679 RESID 24 (E): N 119.838 119.838 123.082 -3.244 RESID 24 (E): HA 3.657 3.657 4.017 -0.360 RESID 24 (E): C 178.983 178.983 178.673 0.310 RESID 24 (E): CA 63.571 63.571 60.047 3.524 RESID 24 (E): CB 27.346 27.346 28.817 -1.471 RESID 24 (E): H 9.761 9.761 9.040 0.721 RESID 25 (G): N 104.462 104.462 106.936 -2.474 RESID 25 (G): C 175.139 175.139 175.659 -0.520 RESID 25 (G): CA 47.605 47.605 46.936 0.669 RESID 25 (G): H 8.486 8.486 8.373 0.113 RESID 26 (D): N 123.296 123.296 123.116 0.180 RESID 26 (D): HA 4.570 4.570 4.521 0.049 RESID 26 (D): C 178.135 178.135 178.271 -0.136 RESID 26 (D): CA 57.812 57.812 56.830 0.982 RESID 26 (D): CB 41.885 41.885 41.087 0.798 RESID 26 (D): H 7.960 7.960 7.672 0.288 RESID 27 (I): N 118.853 118.853 121.102 -2.249 RESID 27 (I): HA 3.607 3.607 3.756 -0.149 RESID 27 (I): C 178.424 178.424 178.247 0.177 RESID 27 (I): CA 65.741 65.741 65.143 0.598 RESID 27 (I): CB 37.712 37.712 37.877 -0.165 RESID 27 (I): H 8.159 8.159 8.032 0.127 RESID 28 (L): N 118.549 118.549 119.661 -1.112 RESID 28 (L): HA 3.904 3.904 3.913 -0.009 RESID 28 (L): C 180.057 180.057 179.575 0.482 RESID 28 (L): CA 58.531 58.531 58.524 0.007 RESID 28 (L): CB 41.945 41.945 41.040 0.905 RESID 28 (L): H 8.414 8.414 8.804 -0.390 RESID 29 (T): N 122.156 122.156 115.380 6.776 RESID 29 (T): HA 4.032 4.032 3.981 0.051 RESID 29 (T): C 175.113 175.113 176.317 -1.204 RESID 29 (T): CA 66.754 66.754 66.550 0.204 RESID 29 (T): CB 68.490 68.490 68.746 -0.256 RESID 29 (T): H 8.715 8.715 7.831 0.884 RESID 30 (V): N 116.487 116.487 114.822 1.665 RESID 30 (V): HA 3.831 3.831 3.992 -0.161 RESID 30 (V): C 179.968 179.968 178.146 1.822 RESID 30 (V): CA 65.515 65.515 65.005 0.510 RESID 30 (V): CB 33.044 33.044 31.830 1.214 RESID 30 (V): H 7.713 7.713 7.751 -0.038 RESID 31 (F): N 113.658 113.658 119.900 -6.242 RESID 31 (F): HA 3.867 3.867 4.517 -0.650 RESID 31 (F): C 179.577 179.577 176.750 2.827 RESID 31 (F): CA 62.403 62.403 60.269 2.134 RESID 31 (F): CB 37.313 37.313 38.459 -1.147 RESID 31 (F): H 8.876 8.876 8.906 -0.030 RESID 32 (S): N 118.635 118.635 113.826 4.809 RESID 32 (S): HA 5.381 5.381 4.660 0.721 RESID 32 (S): C 172.662 172.662 174.848 -2.186 RESID 32 (S): CA 61.338 61.338 59.819 1.519 RESID 32 (S): CB 63.875 63.875 63.012 0.863 RESID 32 (S): H 8.106 8.106 7.918 0.188 RESID 33 (E): N 121.234 121.234 121.321 -0.087 RESID 33 (E): HA 2.157 2.157 4.030 -1.873 RESID 33 (E): C 174.223 174.223 178.007 -3.784 RESID 33 (E): CA 59.640 59.640 58.799 0.841 RESID 33 (E): CB 27.831 27.831 29.593 -1.762 RESID 33 (E): H 6.964 6.964 7.387 -0.423 RESID 34 (Y): N 107.930 107.930 115.007 -7.077 RESID 34 (Y): HA 4.153 4.153 4.786 -0.633 RESID 34 (Y): C 173.208 173.208 175.974 -2.766 RESID 34 (Y): CA 57.329 57.329 57.211 0.118 RESID 34 (Y): CB 38.878 38.878 39.839 -0.961 RESID 34 (Y): H 6.229 6.229 7.289 -1.060 RESID 35 (G): N 103.542 103.542 105.382 -1.840 RESID 35 (G): C 170.379 170.379 171.737 -1.358 RESID 35 (G): CA 44.679 44.679 44.487 0.192 RESID 35 (G): H 7.257 7.257 6.851 0.406 RESID 36 (V): N 120.446 120.446 120.898 -0.452 RESID 36 (V): HA 4.504 4.504 4.285 0.219 RESID 36 (V): CA 59.715 59.715 58.789 0.926 RESID 36 (V): CB 34.031 34.031 32.821 1.210 RESID 36 (V): H 8.438 8.438 8.380 0.058 RESID 37 (P): HA 4.703 4.703 4.505 0.198 RESID 37 (P): CA 62.374 62.374 63.070 -0.696 RESID 37 (P): CB 32.071 32.071 32.039 0.032 RESID 38 (V): N 113.929 113.929 120.963 -7.034 RESID 38 (V): HA 4.482 4.482 4.006 0.476 RESID 38 (V): CA 60.454 60.454 63.828 -3.374 RESID 38 (V): CB 32.504 32.504 32.732 -0.228 RESID 38 (V): H 8.966 8.966 8.315 0.651 RESID 39 (D): N 118.213 118.213 118.224 -0.011 RESID 39 (D): HA 4.675 4.675 4.952 -0.277 RESID 39 (D): C 174.637 174.637 174.108 0.529 RESID 39 (D): CA 54.688 54.688 53.549 1.139 RESID 39 (D): CB 43.807 43.807 44.527 -0.720 RESID 39 (D): H 7.500 7.500 7.969 -0.469 RESID 40 (V): N 121.576 121.576 123.616 -2.040 RESID 40 (V): HA 4.991 4.991 5.067 -0.076 RESID 40 (V): C 170.562 170.562 173.993 -3.431 RESID 40 (V): CA 60.358 60.358 60.002 0.356 RESID 40 (V): CB 34.219 34.219 34.668 -0.449 RESID 40 (V): H 7.657 7.657 8.573 -0.916 RESID 41 (I): N 125.384 125.384 125.868 -0.484 RESID 41 (I): HA 4.818 4.818 4.633 0.185 RESID 41 (I): C 175.425 175.425 173.616 1.809 RESID 41 (I): CA 61.490 61.490 59.421 2.069 RESID 41 (I): CB 42.556 42.556 40.352 2.204 RESID 41 (I): H 8.901 8.901 9.198 -0.297 RESID 42 (L): N 128.888 128.888 127.926 0.962 RESID 42 (L): HA 4.461 4.461 4.640 -0.179 RESID 42 (L): C 174.934 174.934 176.209 -1.275 RESID 42 (L): CA 53.377 53.377 53.337 0.040 RESID 42 (L): CB 43.539 43.539 44.063 -0.524 RESID 42 (L): H 8.344 8.344 8.493 -0.149 RESID 43 (S): N 122.818 122.818 122.018 0.800 RESID 43 (S): HA 3.876 3.876 4.444 -0.568 RESID 43 (S): C 173.869 173.869 172.944 0.925 RESID 43 (S): CA 59.688 59.688 57.948 1.740 RESID 43 (S): CB 62.673 62.673 62.740 -0.067 RESID 43 (S): H 8.362 8.362 8.894 -0.532 RESID 44 (R): N 128.045 128.045 125.142 2.903 RESID 44 (R): HA 4.829 4.829 5.230 -0.401 RESID 44 (R): C 175.031 175.031 175.091 -0.060 RESID 44 (R): CA 54.062 54.062 53.438 0.624 RESID 44 (R): CB 34.298 34.298 33.733 0.564 RESID 44 (R): H 8.079 8.079 7.548 0.531 RESID 45 (D): N 123.491 123.491 121.877 1.614 RESID 45 (D): HA 4.237 4.237 4.443 -0.206 RESID 45 (D): C 177.487 177.487 176.979 0.508 RESID 45 (D): CA 54.917 54.917 54.606 0.311 RESID 45 (D): CB 43.611 43.611 42.826 0.785 RESID 45 (D): H 8.663 8.663 8.274 0.389 RESID 46 (E): N 125.446 125.446 124.632 0.814 RESID 46 (E): HA 3.907 3.907 4.127 -0.220 RESID 46 (E): C 175.655 175.655 176.615 -0.960 RESID 46 (E): CA 58.873 58.873 58.295 0.578 RESID 46 (E): CB 29.654 29.654 29.799 -0.145 RESID 46 (E): H 9.007 9.007 8.813 0.194 RESID 47 (N): N 115.343 115.343 116.692 -1.349 RESID 47 (N): HA 4.884 4.884 4.751 0.133 RESID 47 (N): C 176.665 176.665 176.910 -0.245 RESID 47 (N): CA 54.939 54.939 54.671 0.268 RESID 47 (N): CB 40.230 40.230 40.030 0.200 RESID 47 (N): H 8.947 8.947 8.690 0.257 RESID 48 (T): N 107.604 107.604 111.884 -4.280 RESID 48 (T): HA 4.468 4.468 4.516 -0.049 RESID 48 (T): C 176.465 176.465 175.427 1.038 RESID 48 (T): CA 61.555 61.555 62.219 -0.664 RESID 48 (T): CB 71.342 71.342 70.140 1.202 RESID 48 (T): H 8.450 8.450 8.713 -0.263 RESID 49 (G): N 111.809 111.809 110.215 1.594 RESID 49 (G): C 173.193 173.193 173.474 -0.281 RESID 49 (G): CA 45.723 45.723 45.465 0.258 RESID 49 (G): H 8.632 8.632 7.616 1.016 RESID 50 (E): N 120.089 120.089 119.086 1.003 RESID 50 (E): HA 4.133 4.133 4.094 0.039 RESID 50 (E): C 176.586 176.586 176.381 0.205 RESID 50 (E): CA 56.532 56.532 56.536 -0.004 RESID 50 (E): CB 31.084 31.084 28.820 2.264 RESID 50 (E): H 7.825 7.825 8.181 -0.356 RESID 51 (S): N 115.686 115.686 123.256 -7.570 RESID 51 (S): HA 4.273 4.273 4.439 -0.166 RESID 51 (S): C 176.516 176.516 175.538 0.978 RESID 51 (S): CA 58.415 58.415 59.296 -0.881 RESID 51 (S): CB 64.668 64.668 63.110 1.558 RESID 51 (S): H 8.871 8.871 8.749 0.122 RESID 52 (Q): N 123.284 123.284 127.427 -4.143 RESID 52 (Q): HA 4.491 4.491 4.289 0.202 RESID 52 (Q): C 177.471 177.471 176.960 0.511 RESID 52 (Q): CA 55.147 55.147 55.607 -0.460 RESID 52 (Q): CB 29.880 29.880 28.890 0.990 RESID 52 (Q): H 9.103 9.103 9.017 0.086 RESID 53 (G): N 105.865 105.865 106.149 -0.284 RESID 53 (G): C 172.010 172.010 172.829 -0.819 RESID 53 (G): CA 46.645 46.645 44.928 1.717 RESID 53 (G): H 8.888 8.888 8.211 0.677 RESID 54 (F): N 112.097 112.097 118.507 -6.410 RESID 54 (F): HA 5.346 5.346 5.276 0.070 RESID 54 (F): C 171.548 171.548 173.149 -1.601 RESID 54 (F): CA 55.671 55.671 56.102 -0.431 RESID 54 (F): CB 40.680 40.680 43.045 -2.365 RESID 54 (F): H 6.879 6.879 7.323 -0.444 RESID 55 (A): N 122.332 122.332 121.481 0.851 RESID 55 (A): HA 5.123 5.123 4.953 0.170 RESID 55 (A): C 173.074 173.074 174.558 -1.484 RESID 55 (A): CA 49.529 49.529 50.652 -1.123 RESID 55 (A): CB 25.739 25.739 22.793 2.946 RESID 55 (A): H 9.051 9.051 8.886 0.165 RESID 56 (Y): N 115.022 115.022 117.188 -2.166 RESID 56 (Y): HA 5.674 5.674 5.931 -0.257 RESID 56 (Y): C 175.292 175.292 174.517 0.775 RESID 56 (Y): CA 55.581 55.581 56.344 -0.763 RESID 56 (Y): CB 42.347 42.347 42.466 -0.119 RESID 56 (Y): H 9.007 9.007 9.040 -0.033 RESID 57 (L): N 122.695 122.695 122.299 0.396 RESID 57 (L): HA 4.759 4.759 5.695 -0.936 RESID 57 (L): C 172.173 172.173 174.293 -2.120 RESID 57 (L): CA 54.816 54.816 53.553 1.263 RESID 57 (L): CB 46.906 46.906 46.716 0.190 RESID 57 (L): H 8.648 8.648 8.921 -0.273 RESID 58 (K): N 125.954 125.954 118.567 7.387 RESID 58 (K): HA 4.465 4.465 4.878 -0.413 RESID 58 (K): C 174.900 174.900 174.189 0.711 RESID 58 (K): CA 54.623 54.623 55.065 -0.442 RESID 58 (K): CB 36.546 36.546 35.800 0.746 RESID 58 (K): H 7.948 7.948 8.912 -0.964 RESID 59 (Y): N 126.396 126.396 123.821 2.575 RESID 59 (Y): HA 5.100 5.100 4.664 0.436 RESID 59 (Y): CA 57.974 57.974 58.022 -0.048 RESID 59 (Y): CB 42.498 42.498 40.876 1.622 RESID 59 (Y): H 9.007 9.007 8.317 0.690 RESID 60 (E): N 120.848 120.848 120.665 0.183 RESID 60 (E): HA 3.873 3.873 3.882 -0.009 RESID 60 (E): C 175.081 175.081 175.809 -0.728 RESID 60 (E): CA 59.053 59.053 58.351 0.702 RESID 60 (E): CB 30.867 30.867 29.732 1.135 RESID 60 (E): H 8.973 8.973 7.636 1.337 RESID 61 (D): N 117.604 117.604 117.934 -0.330 RESID 61 (D): HA 4.866 4.866 4.741 0.125 RESID 61 (D): C 176.598 176.598 176.910 -0.312 RESID 61 (D): CA 51.112 51.112 53.729 -2.617 RESID 61 (D): CB 43.424 43.424 42.314 1.110 RESID 61 (D): H 8.017 8.017 8.000 0.017 RESID 62 (Q): N 126.427 126.427 126.143 0.284 RESID 62 (Q): HA 4.270 4.270 4.169 0.101 RESID 62 (Q): C 178.514 178.514 177.548 0.966 RESID 62 (Q): CA 58.505 58.505 58.394 0.111 RESID 62 (Q): CB 27.973 27.973 28.993 -1.020 RESID 62 (Q): H 9.007 9.007 8.931 0.076 RESID 63 (R): N 121.369 121.369 120.632 0.737 RESID 63 (R): HA 3.720 3.720 4.031 -0.311 RESID 63 (R): C 178.566 178.566 178.544 0.022 RESID 63 (R): CA 59.082 59.082 59.786 -0.704 RESID 63 (R): H 9.013 9.013 8.929 0.084 RESID 64 (S): N 115.216 115.216 113.581 1.635 RESID 64 (S): HA 3.746 3.746 4.314 -0.568 RESID 64 (S): C 175.695 175.695 176.318 -0.623 RESID 64 (S): CA 63.651 63.651 61.202 2.449 RESID 64 (S): H 8.207 8.207 7.766 0.441 RESID 65 (T): N 111.402 111.402 120.776 -9.374 RESID 65 (T): HA 3.785 3.785 4.175 -0.390 RESID 65 (T): C 175.556 175.556 176.207 -0.651 RESID 65 (T): CA 66.178 66.178 67.569 -1.391 RESID 65 (T): CB 68.414 68.414 68.712 -0.298 RESID 65 (T): H 7.640 7.640 7.532 0.108 RESID 66 (I): N 122.905 122.905 121.907 0.998 RESID 66 (I): HA 3.702 3.702 3.870 -0.168 RESID 66 (I): C 177.292 177.292 177.816 -0.524 RESID 66 (I): CA 64.254 64.254 65.174 -0.920 RESID 66 (I): CB 38.399 38.399 37.786 0.613 RESID 66 (I): H 6.702 6.702 8.621 -1.919 RESID 67 (L): N 114.425 114.425 121.184 -6.759 RESID 67 (L): HA 3.730 3.730 3.806 -0.076 RESID 67 (L): C 179.641 179.641 178.105 1.536 RESID 67 (L): CA 57.587 57.587 57.735 -0.148 RESID 67 (L): CB 41.682 41.682 41.195 0.487 RESID 67 (L): H 6.975 6.975 7.619 -0.644 RESID 68 (A): N 120.639 120.639 120.516 0.123 RESID 68 (A): HA 3.435 3.435 3.477 -0.042 RESID 68 (A): C 179.087 179.087 179.780 -0.693 RESID 68 (A): CA 55.736 55.736 54.841 0.895 RESID 68 (A): CB 19.013 19.013 17.970 1.043 RESID 68 (A): H 8.225 8.225 7.702 0.523 RESID 69 (V): N 118.866 118.866 116.364 2.502 RESID 69 (V): HA 3.239 3.239 3.646 -0.407 RESID 69 (V): C 178.798 178.798 177.402 1.396 RESID 69 (V): CA 67.025 67.025 66.175 0.850 RESID 69 (V): CB 31.837 31.837 31.748 0.089 RESID 69 (V): H 8.162 8.162 7.596 0.566 RESID 70 (D): N 117.230 117.230 116.579 0.651 RESID 70 (D): HA 4.054 4.054 4.517 -0.463 RESID 70 (D): C 178.297 178.297 176.857 1.440 RESID 70 (D): CA 57.269 57.269 55.782 1.487 RESID 70 (D): CB 39.622 39.622 41.666 -2.044 RESID 70 (D): H 8.262 8.262 7.487 0.775 RESID 71 (N): N 111.214 111.214 117.235 -6.021 RESID 71 (N): HA 4.863 4.863 4.624 0.239 RESID 71 (N): C 176.614 176.614 176.574 0.040 RESID 71 (N): CA 55.601 55.601 54.938 0.664 RESID 71 (N): CB 41.600 41.600 39.853 1.747 RESID 71 (N): H 7.541 7.541 7.681 -0.140 RESID 72 (L): N 116.127 116.127 118.507 -2.380 RESID 72 (L): HA 4.649 4.649 4.245 0.404 RESID 72 (L): C 177.465 177.465 176.411 1.054 RESID 72 (L): CA 54.351 54.351 54.979 -0.628 RESID 72 (L): CB 42.548 42.548 42.217 0.331 RESID 72 (L): H 8.323 8.323 7.646 0.677 RESID 73 (N): N 118.792 118.792 117.909 0.883 RESID 73 (N): HA 4.411 4.411 4.631 -0.220 RESID 73 (N): C 177.085 177.085 176.414 0.671 RESID 73 (N): CA 56.554 56.554 54.926 1.628 RESID 73 (N): CB 39.458 39.458 38.072 1.386 RESID 73 (N): H 6.965 6.965 7.576 -0.611 RESID 74 (G): N 115.779 115.779 114.331 1.448 RESID 74 (G): C 172.848 172.848 173.800 -0.952 RESID 74 (G): CA 45.758 45.758 44.931 0.827 RESID 74 (G): H 9.389 9.389 8.783 0.606 RESID 75 (F): N 123.194 123.194 123.204 -0.010 RESID 75 (F): HA 4.287 4.287 4.451 -0.164 RESID 75 (F): C 174.778 174.778 174.177 0.601 RESID 75 (F): CA 58.873 58.873 57.762 1.111 RESID 75 (F): CB 41.602 41.602 40.360 1.242 RESID 75 (F): H 8.133 8.133 8.036 0.097 RESID 76 (K): N 127.364 127.364 128.229 -0.865 RESID 76 (K): HA 4.671 4.671 4.515 0.156 RESID 76 (K): C 175.286 175.286 175.404 -0.118 RESID 76 (K): CA 56.252 56.252 55.528 0.724 RESID 76 (K): CB 33.201 33.201 32.291 0.910 RESID 76 (K): H 7.596 7.596 7.979 -0.383 RESID 77 (I): N 120.094 120.094 126.882 -6.788 RESID 77 (I): HA 4.358 4.358 4.137 0.221 RESID 77 (I): C 177.519 177.519 175.880 1.639 RESID 77 (I): CA 60.503 60.503 60.767 -0.264 RESID 77 (I): CB 40.636 40.636 39.967 0.669 RESID 77 (I): H 8.004 8.004 8.974 -0.970 RESID 78 (G): N 119.932 119.932 115.467 4.465 RESID 78 (G): C 175.944 175.944 175.424 0.520 RESID 78 (G): CA 47.219 47.219 45.002 2.217 RESID 78 (G): H 10.183 10.183 9.014 1.169 RESID 79 (G): N 104.505 104.505 104.323 0.182 RESID 79 (G): C 173.347 173.347 173.681 -0.334 RESID 79 (G): CA 45.092 45.092 45.019 0.073 RESID 79 (G): H 8.892 8.892 8.371 0.521 RESID 80 (R): N 119.144 119.144 119.290 -0.146 RESID 80 (R): HA 4.666 4.666 4.721 -0.055 RESID 80 (R): C 174.693 174.693 174.079 0.614 RESID 80 (R): CA 54.678 54.678 53.933 0.745 RESID 80 (R): CB 33.407 33.407 32.593 0.814 RESID 80 (R): H 7.281 7.281 7.427 -0.146 RESID 81 (A): N 126.229 126.229 125.761 0.468 RESID 81 (A): HA 4.201 4.201 4.999 -0.798 RESID 81 (A): C 176.967 176.967 177.601 -0.634 RESID 81 (A): CA 51.129 51.129 50.218 0.911 RESID 81 (A): CB 19.200 19.200 19.806 -0.606 RESID 81 (A): H 8.673 8.673 8.457 0.216 RESID 82 (L): N 125.471 125.471 121.634 3.837 RESID 82 (L): HA 4.424 4.424 4.683 -0.259 RESID 82 (L): C 177.436 177.436 175.988 1.448 RESID 82 (L): CA 56.150 56.150 54.636 1.514 RESID 82 (L): CB 43.273 43.273 42.678 0.595 RESID 82 (L): H 8.702 8.702 8.384 0.318 RESID 83 (K): N 123.609 123.609 123.558 0.051 RESID 83 (K): HA 5.005 5.005 5.497 -0.492 RESID 83 (K): C 174.759 174.759 175.285 -0.526 RESID 83 (K): CA 54.785 54.785 53.762 1.023 RESID 83 (K): CB 34.446 34.446 34.491 -0.045 RESID 83 (K): H 7.853 7.853 8.850 -0.997 RESID 84 (I): N 125.547 125.547 128.960 -3.413 RESID 84 (I): HA 5.699 5.699 5.589 0.110 RESID 84 (I): C 174.989 174.989 175.774 -0.785 RESID 84 (I): CA 58.419 58.419 60.303 -1.884 RESID 84 (I): CB 40.367 40.367 40.669 -0.301 RESID 84 (I): H 8.719 8.719 8.508 0.211 RESID 85 (D): N 124.650 124.650 123.807 0.843 RESID 85 (D): HA 5.004 5.004 4.971 0.033 RESID 85 (D): C 175.302 175.302 174.363 0.939 RESID 85 (D): CA 52.481 52.481 52.243 0.238 RESID 85 (D): CB 45.469 45.469 44.567 0.902 RESID 85 (D): H 8.826 8.826 9.067 -0.241 RESID 86 (H): N 121.936 121.936 118.273 3.663 RESID 86 (H): HA 4.703 4.703 5.426 -0.723 RESID 86 (H): C 175.216 175.216 175.137 0.079 RESID 86 (H): CA 57.944 57.944 56.931 1.013 RESID 86 (H): CB 31.480 31.480 32.019 -0.539 RESID 86 (H): H 8.909 8.909 8.806 0.103 RESID 87 (T): N 116.612 116.612 116.541 0.071 RESID 87 (T): HA 4.688 4.688 4.875 -0.186 RESID 87 (T): CA 61.030 61.030 61.092 -0.062 RESID 87 (T): CB 69.903 69.903 71.450 -1.547 RESID 87 (T): H 8.521 8.521 8.954 -0.433 RESID 88 (F): N 123.233 123.233 123.649 -0.416 RESID 88 (F): HA 5.294 5.294 4.925 0.369 RESID 88 (F): C 176.452 176.452 173.414 3.038 RESID 88 (F): CA 55.933 55.933 56.774 -0.841 RESID 88 (F): CB 41.113 41.113 41.621 -0.508 RESID 88 (F): H 8.145 8.145 8.230 -0.085 RESID 89 (Y): N 122.872 122.872 123.272 -0.400 RESID 89 (Y): HA 4.074 4.074 4.910 -0.836 RESID 89 (Y): C 173.089 173.089 173.161 -0.072 RESID 89 (Y): CA 57.529 57.529 55.516 2.013 RESID 89 (Y): CB 39.808 39.808 40.221 -0.413 RESID 89 (Y): H 8.242 8.242 7.468 0.774 RESID 90 (R): N 128.867 128.867 121.730 7.137 RESID 90 (R): HA 4.429 4.429 4.090 0.339 RESID 90 (R): CA 51.568 51.568 53.237 -1.669 RESID 90 (R): CB 30.994 30.994 29.528 1.466 RESID 90 (R): H 7.018 7.018 8.520 -1.502 RESID 91 (P): HA 4.190 4.190 3.785 0.405 RESID 91 (P): C 176.284 176.284 176.619 -0.335 RESID 91 (P): CA 62.489 62.489 62.873 -0.384 RESID 91 (P): CB 33.047 33.047 31.424 1.623 RESID 92 (K): N 119.987 119.987 124.243 -4.256 RESID 92 (K): HA 4.682 4.682 4.062 0.620 RESID 92 (K): CA 54.687 54.687 56.213 -1.526 RESID 92 (K): CB 35.059 35.059 33.015 2.044 RESID 92 (K): H 8.672 8.672 8.030 0.642 RESID 93 (R): HA 4.174 4.174 4.083 0.091 RESID 93 (R): C 178.848 178.848 178.998 -0.150 RESID 93 (R): CA 59.192 59.192 58.755 0.437 RESID 93 (R): CB 29.796 29.796 29.608 0.188 RESID 94 (S): N 112.252 112.252 114.422 -2.170 RESID 94 (S): HA 4.266 4.266 4.246 0.020 RESID 94 (S): C 175.827 175.827 175.266 0.561 RESID 94 (S): CA 60.087 60.087 61.100 -1.013 RESID 94 (S): CB 62.266 62.266 62.839 -0.573 RESID 94 (S): H 8.353 8.353 8.423 -0.070 RESID 95 (L): N 122.261 122.261 119.180 3.081 RESID 95 (L): HA 4.665 4.665 4.728 -0.063 RESID 95 (L): C 175.444 175.444 177.537 -2.093 RESID 95 (L): CA 54.104 54.104 54.093 0.011 RESID 95 (L): CB 41.912 41.912 41.380 0.532 RESID 95 (L): H 7.229 7.229 7.806 -0.577 RESID 96 (Q): N 118.873 118.873 120.935 -2.062 RESID 96 (Q): HA 4.093 4.093 3.936 0.157 RESID 96 (Q): C 177.668 177.668 177.574 0.094 RESID 96 (Q): CA 60.710 60.710 58.888 1.823 RESID 96 (Q): CB 28.981 28.981 28.439 0.541 RESID 96 (Q): H 7.390 7.390 8.054 -0.664 RESID 97 (K): N 116.416 116.416 119.661 -3.245 RESID 97 (K): HA 4.117 4.117 4.097 0.020 RESID 97 (K): C 179.237 179.237 179.125 0.112 RESID 97 (K): CA 59.393 59.393 58.525 0.868 RESID 97 (K): CB 31.516 31.516 31.511 0.005 RESID 97 (K): H 8.595 8.595 8.380 0.215 RESID 98 (Y): N 123.922 123.922 121.945 1.977 RESID 98 (Y): HA 4.137 4.137 4.161 -0.024 RESID 98 (Y): C 177.309 177.309 177.886 -0.577 RESID 98 (Y): CA 62.229 62.229 62.251 -0.022 RESID 98 (Y): CB 37.290 37.290 38.474 -1.184 RESID 98 (Y): H 7.558 7.558 8.114 -0.556 RESID 99 (Y): N 118.047 118.047 118.198 -0.151 RESID 99 (Y): HA 5.108 5.108 4.182 0.926 RESID 99 (Y): CA 57.898 57.898 61.874 -3.976 RESID 99 (Y): CB 37.222 37.222 38.111 -0.889 RESID 99 (Y): H 8.624 8.624 8.020 0.604 RESID 100 (E): N 118.804 118.804 118.535 0.269 RESID 100 (E): HA 4.066 4.066 3.981 0.085 RESID 100 (E): C 178.595 178.595 178.494 0.101 RESID 100 (E): CA 59.485 59.485 59.415 0.070 RESID 100 (E): CB 29.795 29.795 29.177 0.618 RESID 100 (E): H 8.348 8.348 8.815 -0.467 RESID 101 (A): N 123.315 123.315 121.987 1.328 RESID 101 (A): HA 4.295 4.295 4.004 0.291 RESID 101 (A): C 181.438 181.438 179.902 1.536 RESID 101 (A): CA 54.858 54.858 54.801 0.057 RESID 101 (A): CB 18.677 18.677 18.387 0.290 RESID 101 (A): H 7.963 7.963 7.951 0.012 RESID 102 (V): N 120.092 120.092 118.462 1.630 RESID 102 (V): HA 3.777 3.777 3.491 0.286 RESID 102 (V): C 176.958 176.958 177.800 -0.842 RESID 102 (V): CA 67.405 67.405 66.364 1.041 RESID 102 (V): CB 31.836 31.836 31.843 -0.007 RESID 102 (V): H 8.321 8.321 7.694 0.627 RESID 103 (K): N 120.226 120.226 118.476 1.750 RESID 103 (K): HA 3.926 3.926 4.131 -0.205 RESID 103 (K): C 178.354 178.354 178.779 -0.425 RESID 103 (K): CA 59.683 59.683 59.004 0.679 RESID 103 (K): CB 32.176 32.176 31.896 0.280 RESID 103 (K): H 8.266 8.266 8.070 0.196 RESID 104 (E): N 116.521 116.521 120.018 -3.497 RESID 104 (E): HA 3.961 3.961 4.020 -0.059 RESID 104 (E): C 178.628 178.628 179.079 -0.451 RESID 104 (E): CA 59.110 59.110 59.440 -0.330 RESID 104 (E): CB 29.725 29.725 28.976 0.749 RESID 104 (E): H 8.027 8.027 8.656 -0.629 RESID 105 (E): N 118.569 118.569 118.156 0.413 RESID 105 (E): HA 3.900 3.900 4.159 -0.259 RESID 105 (E): C 178.399 178.399 179.325 -0.926 RESID 105 (E): CA 58.265 58.265 58.169 0.096 RESID 105 (E): CB 29.773 29.773 29.556 0.217 RESID 105 (E): H 7.225 7.225 7.603 -0.378 RESID 106 (L): N 116.938 116.938 120.764 -3.826 RESID 106 (L): HA 4.033 4.033 3.998 0.035 RESID 106 (L): C 179.770 179.770 179.084 0.686 RESID 106 (L): CA 56.925 56.925 57.482 -0.557 RESID 106 (L): CB 40.285 40.285 41.590 -1.304 RESID 106 (L): H 8.273 8.273 7.347 0.926 RESID 107 (D): N 119.855 119.855 119.191 0.664 RESID 107 (D): HA 4.548 4.548 4.288 0.260 RESID 107 (D): C 177.891 177.891 177.819 0.072 RESID 107 (D): CA 55.933 55.933 57.653 -1.720 RESID 107 (D): CB 40.714 40.714 40.807 -0.093 RESID 107 (D): H 8.286 8.286 8.903 -0.617 RESID 108 (R): N 118.853 118.853 114.995 3.858 RESID 108 (R): HA 4.081 4.081 4.207 -0.126 RESID 108 (R): C 177.325 177.325 177.655 -0.330 RESID 108 (R): CA 58.009 58.009 56.699 1.310 RESID 108 (R): CB 30.404 30.404 29.762 0.642 RESID 108 (R): H 7.406 7.406 7.551 -0.145 RESID 109 (D): N 119.636 119.636 116.641 2.995 RESID 109 (D): HA 4.535 4.535 4.669 -0.134 RESID 109 (D): C 176.758 176.758 176.991 -0.233 RESID 109 (D): CA 55.238 55.238 54.825 0.413 RESID 109 (D): CB 40.745 40.745 41.730 -0.985 RESID 109 (D): H 7.853 7.853 7.865 -0.012 RESID 110 (I): N 119.905 119.905 119.069 0.836 RESID 110 (I): HA 4.104 4.104 4.019 0.085 RESID 110 (I): C 176.642 176.642 176.360 0.282 RESID 110 (I): CA 61.776 61.776 63.312 -1.536 RESID 110 (I): CB 38.454 38.454 39.046 -0.592 RESID 110 (I): H 7.623 7.623 7.273 0.350 RESID 111 (V): N 122.938 122.938 120.989 1.949 RESID 111 (V): HA 4.078 4.078 3.985 0.093 RESID 111 (V): C 176.668 176.668 174.905 1.763 RESID 111 (V): CA 63.037 63.037 62.720 0.317 RESID 111 (V): CB 32.482 32.482 32.902 -0.420 RESID 111 (V): H 8.043 8.043 8.052 -0.009 RESID 112 (S): N 118.345 118.345 124.540 -6.195 RESID 112 (S): HA 4.417 4.417 4.691 -0.274 RESID 112 (S): C 174.925 174.925 174.596 0.329 RESID 112 (S): CA 58.848 58.848 57.120 1.728 RESID 112 (S): CB 63.551 63.551 64.633 -1.082 RESID 112 (S): H 8.210 8.210 8.349 -0.139 RESID 113 (K): N 122.729 122.729 122.258 0.471 RESID 113 (K): HA 4.318 4.318 4.314 0.004 RESID 113 (K): CA 56.596 56.596 56.697 -0.101 RESID 113 (K): CB 32.846 32.846 31.171 1.675 RESID 113 (K): H 8.295 8.295 8.617 -0.322 RESID 114 (N): N 119.243 119.243 119.827 -0.584 RESID 114 (N): HA 4.678 4.678 4.851 -0.173 RESID 114 (N): CA 53.483 53.483 51.943 1.540 RESID 114 (N): CB 38.858 38.858 40.585 -1.727 RESID 114 (N): H 8.372 8.372 8.244 0.128 RESID 115 (N): N 119.155 119.155 115.360 3.795 RESID 115 (N): HA 4.682 4.682 4.341 0.341 RESID 115 (N): C 174.877 174.877 174.632 0.245 RESID 115 (N): CA 53.483 53.483 55.745 -2.262 RESID 115 (N): CB 38.858 38.858 37.654 1.204 RESID 115 (N): H 8.372 8.372 8.859 -0.487 RESID 116 (A): N 123.743 123.743 124.075 -0.332 RESID 116 (A): HA 4.329 4.329 4.427 -0.098 RESID 116 (A): C 177.574 177.574 177.144 0.430 RESID 116 (A): CA 52.693 52.693 51.864 0.829 RESID 116 (A): CB 19.347 19.347 18.498 0.849 RESID 116 (A): H 8.116 8.116 7.770 0.346 RESID 117 (E): N 120.161 120.161 123.256 -3.095 RESID 117 (E): HA 4.273 4.273 4.187 0.086 RESID 117 (E): C 175.557 175.557 176.518 -0.961 RESID 117 (E): CA 56.659 56.659 57.913 -1.254 RESID 117 (E): CB 30.154 30.154 30.193 -0.039 RESID 117 (E): H 8.220 8.220 8.620 -0.400 N HA C CA CB H RESID 3 (M): 0.926 -0.716 0.639 1.010 -2.887 0.008 RESID 4 (G): 3.372 ----- 1.194 -0.028 ----- -0.327 RESID 5 (N): -1.343 -0.305 -0.475 0.550 -0.654 -0.027 RESID 6 (E): 1.779 -0.011 0.513 0.316 0.203 0.209 RESID 7 (Y): 0.848 -0.217 0.805 1.907 -2.213 0.543 RESID 8 (K): 3.135 -0.181 0.228 1.536 0.357 -0.772 RESID 9 (D): 1.343 0.080 0.640 0.740 0.776 -0.044 RESID 10 (N): 0.525 0.106 ----- 0.056 1.217 0.168 RESID 11 (A): ----- 0.152 ----- 0.101 -0.286 ----- RESID 12 (Y): 0.445 -0.204 1.819 -1.128 2.531 0.159 RESID 13 (I): -4.589 0.025 -0.332 0.964 -1.216 -0.107 RESID 14 (Y): -3.344 -0.318 -1.023 -1.203 0.520 0.236 RESID 15 (I): -1.067 -0.803 -0.943 -0.164 1.082 -0.304 RESID 16 (G): 0.365 ----- 0.118 0.489 ----- 0.610 RESID 17 (N): -0.343 0.264 0.889 -0.312 0.063 0.357 RESID 18 (L): -4.097 -0.293 2.060 -0.580 -0.688 0.355 RESID 19 (N): 4.393 -0.248 1.313 1.906 -1.681 0.298 RESID 20 (R): 5.011 -0.064 -1.189 -0.397 -0.522 0.206 RESID 21 (E): 3.787 0.051 0.862 0.755 1.535 0.901 RESID 22 (L): -7.650 0.195 2.009 0.688 0.589 -0.482 RESID 23 (T): -2.425 -0.299 0.081 0.321 0.500 0.679 RESID 24 (E): -3.244 -0.360 0.310 3.524 -1.471 0.721 RESID 25 (G): -2.474 ----- -0.520 0.669 ----- 0.113 RESID 26 (D): 0.180 0.049 -0.136 0.982 0.798 0.288 RESID 27 (I): -2.249 -0.149 0.177 0.598 -0.165 0.127 RESID 28 (L): -1.112 -0.009 0.482 0.007 0.905 -0.390 RESID 29 (T): 6.776 0.051 -1.204 0.204 -0.256 0.884 RESID 30 (V): 1.665 -0.161 1.822 0.510 1.214 -0.038 RESID 31 (F): -6.242 -0.650 2.827 2.134 -1.147 -0.030 RESID 32 (S): 4.809 0.721 -2.186 1.519 0.863 0.188 RESID 33 (E): -0.087 -1.873 -3.784 0.841 -1.762 -0.423 RESID 34 (Y): -7.077 -0.633 -2.766 0.118 -0.961 -1.060 RESID 35 (G): -1.840 ----- -1.358 0.192 ----- 0.406 RESID 36 (V): -0.452 0.219 ----- 0.926 1.210 0.058 RESID 37 (P): ----- 0.198 ----- -0.696 0.032 ----- RESID 38 (V): -7.034 0.476 ----- -3.374 -0.228 0.651 RESID 39 (D): -0.011 -0.277 0.529 1.139 -0.720 -0.469 RESID 40 (V): -2.040 -0.076 -3.431 0.356 -0.449 -0.916 RESID 41 (I): -0.484 0.185 1.809 2.069 2.204 -0.297 RESID 42 (L): 0.962 -0.179 -1.275 0.040 -0.524 -0.149 RESID 43 (S): 0.800 -0.568 0.925 1.740 -0.067 -0.532 RESID 44 (R): 2.903 -0.401 -0.060 0.624 0.564 0.531 RESID 45 (D): 1.614 -0.206 0.508 0.311 0.785 0.389 RESID 46 (E): 0.814 -0.220 -0.960 0.578 -0.145 0.194 RESID 47 (N): -1.349 0.133 -0.245 0.268 0.200 0.257 RESID 48 (T): -4.280 -0.049 1.038 -0.664 1.202 -0.263 RESID 49 (G): 1.594 ----- -0.281 0.258 ----- 1.016 RESID 50 (E): 1.003 0.039 0.205 -0.004 2.264 -0.356 RESID 51 (S): -7.570 -0.166 0.978 -0.881 1.558 0.122 RESID 52 (Q): -4.143 0.202 0.511 -0.460 0.990 0.086 RESID 53 (G): -0.284 ----- -0.819 1.717 ----- 0.677 RESID 54 (F): -6.410 0.070 -1.601 -0.431 -2.365 -0.444 RESID 55 (A): 0.851 0.170 -1.484 -1.123 2.946 0.165 RESID 56 (Y): -2.166 -0.257 0.775 -0.763 -0.119 -0.033 RESID 57 (L): 0.396 -0.936 -2.120 1.263 0.190 -0.273 RESID 58 (K): 7.387 -0.413 0.711 -0.442 0.746 -0.964 RESID 59 (Y): 2.575 0.436 ----- -0.048 1.622 0.690 RESID 60 (E): 0.183 -0.009 -0.728 0.702 1.135 1.337 RESID 61 (D): -0.330 0.125 -0.312 -2.617 1.110 0.017 RESID 62 (Q): 0.284 0.101 0.966 0.111 -1.020 0.076 RESID 63 (R): 0.737 -0.311 0.022 -0.704 ----- 0.084 RESID 64 (S): 1.635 -0.568 -0.623 2.449 ----- 0.441 RESID 65 (T): -9.374 -0.390 -0.651 -1.391 -0.298 0.108 RESID 66 (I): 0.998 -0.168 -0.524 -0.920 0.613 -1.919 RESID 67 (L): -6.759 -0.076 1.536 -0.148 0.487 -0.644 RESID 68 (A): 0.123 -0.042 -0.693 0.895 1.043 0.523 RESID 69 (V): 2.502 -0.407 1.396 0.850 0.089 0.566 RESID 70 (D): 0.651 -0.463 1.440 1.487 -2.044 0.775 RESID 71 (N): -6.021 0.239 0.040 0.664 1.747 -0.140 RESID 72 (L): -2.380 0.404 1.054 -0.628 0.331 0.677 RESID 73 (N): 0.883 -0.220 0.671 1.628 1.386 -0.611 RESID 74 (G): 1.448 ----- -0.952 0.827 ----- 0.606 RESID 75 (F): -0.010 -0.164 0.601 1.111 1.242 0.097 RESID 76 (K): -0.865 0.156 -0.118 0.724 0.910 -0.383 RESID 77 (I): -6.788 0.221 1.639 -0.264 0.669 -0.970 RESID 78 (G): 4.465 ----- 0.520 2.217 ----- 1.169 RESID 79 (G): 0.182 ----- -0.334 0.073 ----- 0.521 RESID 80 (R): -0.146 -0.055 0.614 0.745 0.814 -0.146 RESID 81 (A): 0.468 -0.798 -0.634 0.911 -0.606 0.216 RESID 82 (L): 3.837 -0.259 1.448 1.514 0.595 0.318 RESID 83 (K): 0.051 -0.492 -0.526 1.023 -0.045 -0.997 RESID 84 (I): -3.413 0.110 -0.785 -1.884 -0.301 0.211 RESID 85 (D): 0.843 0.033 0.939 0.238 0.902 -0.241 RESID 86 (H): 3.663 -0.723 0.079 1.013 -0.539 0.103 RESID 87 (T): 0.071 -0.186 ----- -0.062 -1.547 -0.433 RESID 88 (F): -0.416 0.369 3.038 -0.841 -0.508 -0.085 RESID 89 (Y): -0.400 -0.836 -0.072 2.013 -0.413 0.774 RESID 90 (R): 7.137 0.339 ----- -1.669 1.466 -1.502 RESID 91 (P): ----- 0.405 -0.335 -0.384 1.623 ----- RESID 92 (K): -4.256 0.620 ----- -1.526 2.044 0.642 RESID 93 (R): ----- 0.091 -0.150 0.437 0.188 ----- RESID 94 (S): -2.170 0.020 0.561 -1.013 -0.573 -0.070 RESID 95 (L): 3.081 -0.063 -2.093 0.011 0.532 -0.577 RESID 96 (Q): -2.062 0.157 0.094 1.823 0.541 -0.664 RESID 97 (K): -3.245 0.020 0.112 0.868 0.005 0.215 RESID 98 (Y): 1.977 -0.024 -0.577 -0.022 -1.184 -0.556 RESID 99 (Y): -0.151 0.926 ----- -3.976 -0.889 0.604 RESID 100 (E): 0.269 0.085 0.101 0.070 0.618 -0.467 RESID 101 (A): 1.328 0.291 1.536 0.057 0.290 0.012 RESID 102 (V): 1.630 0.286 -0.842 1.041 -0.007 0.627 RESID 103 (K): 1.750 -0.205 -0.425 0.679 0.280 0.196 RESID 104 (E): -3.497 -0.059 -0.451 -0.330 0.749 -0.629 RESID 105 (E): 0.413 -0.259 -0.926 0.096 0.217 -0.378 RESID 106 (L): -3.826 0.035 0.686 -0.557 -1.304 0.926 RESID 107 (D): 0.664 0.260 0.072 -1.720 -0.093 -0.617 RESID 108 (R): 3.858 -0.126 -0.330 1.310 0.642 -0.145 RESID 109 (D): 2.995 -0.134 -0.233 0.413 -0.985 -0.012 RESID 110 (I): 0.836 0.085 0.282 -1.536 -0.592 0.350 RESID 111 (V): 1.949 0.093 1.763 0.317 -0.420 -0.009 RESID 112 (S): -6.195 -0.274 0.329 1.728 -1.082 -0.139 RESID 113 (K): 0.471 0.004 ----- -0.101 1.675 -0.322 RESID 114 (N): -0.584 -0.173 ----- 1.540 -1.727 0.128 RESID 115 (N): 3.795 0.341 0.245 -2.262 1.204 -0.487 RESID 116 (A): -0.332 -0.098 0.430 0.829 0.849 0.346 RESID 117 (E): -3.095 0.086 -0.961 -1.254 -0.039 -0.400 DATA CS_STAT_INFO N RMS: 3.274 ppm Count: 111 Average Difference: 0.327 +/- 3.273 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 125 Average Difference: 0.058 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.167 ppm Count: 104 Average Difference: -0.075 +/- 1.171 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 116 Average Difference: -0.255 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.111 ppm Count: 105 Average Difference: -0.167 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 111 Average Difference: -0.024 +/- 0.548 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.586 -0.246 RESID 2 (A): C 177.830 177.830 176.581 1.249 RESID 2 (A): CA 52.693 52.693 51.498 1.195 RESID 2 (A): CB 19.359 19.359 18.733 0.626 RESID 3 (M): N 119.580 119.580 117.494 2.086 RESID 3 (M): HA 4.482 4.482 4.671 -0.189 RESID 3 (M): C 176.714 176.714 175.674 1.040 RESID 3 (M): CA 55.590 55.590 55.342 0.248 RESID 3 (M): CB 32.922 32.922 33.827 -0.905 RESID 3 (M): H 8.451 8.451 7.724 0.727 RESID 4 (G): N 109.951 109.951 110.541 -0.590 RESID 4 (G): C 174.082 174.082 174.762 -0.680 RESID 4 (G): CA 45.466 45.466 46.813 -1.347 RESID 4 (G): H 8.400 8.400 10.008 -1.608 RESID 5 (N): N 118.667 118.667 119.794 -1.127 RESID 5 (N): HA 4.684 4.684 4.410 0.274 RESID 5 (N): C 175.489 175.489 176.143 -0.654 RESID 5 (N): CA 53.501 53.501 54.580 -1.079 RESID 5 (N): CB 38.966 38.966 38.206 0.760 RESID 5 (N): H 8.378 8.378 8.412 -0.034 RESID 6 (E): N 120.908 120.908 117.681 3.227 RESID 6 (E): HA 4.166 4.166 4.091 0.075 RESID 6 (E): C 176.336 176.336 175.383 0.953 RESID 6 (E): CA 57.269 57.269 56.225 1.044 RESID 6 (E): CB 29.736 29.736 27.770 1.966 RESID 6 (E): H 8.620 8.620 8.381 0.239 RESID 7 (Y): N 120.339 120.339 119.378 0.961 RESID 7 (Y): HA 4.500 4.500 4.698 -0.198 RESID 7 (Y): C 175.808 175.808 174.999 0.809 RESID 7 (Y): CA 58.151 58.151 56.160 1.991 RESID 7 (Y): CB 38.194 38.194 41.013 -2.819 RESID 7 (Y): H 8.045 8.045 7.514 0.531 RESID 8 (K): N 121.700 121.700 117.778 3.922 RESID 8 (K): HA 4.150 4.150 4.409 -0.259 RESID 8 (K): C 175.868 175.868 175.864 0.004 RESID 8 (K): CA 56.562 56.562 56.499 0.062 RESID 8 (K): CB 33.158 33.158 33.606 -0.448 RESID 8 (K): H 7.829 7.829 8.453 -0.624 RESID 9 (D): N 119.811 119.811 117.314 2.497 RESID 9 (D): HA 4.638 4.638 4.571 0.067 RESID 9 (D): C 175.972 175.972 175.908 0.064 RESID 9 (D): CA 54.624 54.624 54.318 0.306 RESID 9 (D): CB 41.539 41.539 40.248 1.291 RESID 9 (D): H 8.137 8.137 8.215 -0.078 RESID 10 (N): N 119.794 119.794 119.170 0.624 RESID 10 (N): HA 4.972 4.972 4.952 0.020 RESID 10 (N): CA 52.845 52.845 52.903 -0.057 RESID 10 (N): CB 38.759 38.759 38.725 0.034 RESID 10 (N): H 8.292 8.292 8.237 0.055 RESID 11 (A): HA 4.603 4.603 4.620 -0.017 RESID 11 (A): CA 53.249 53.249 52.681 0.568 RESID 11 (A): CB 19.188 19.188 19.622 -0.434 RESID 12 (Y): N 118.889 118.889 119.367 -0.478 RESID 12 (Y): HA 5.144 5.144 5.228 -0.084 RESID 12 (Y): C 177.773 177.773 175.729 2.044 RESID 12 (Y): CA 57.183 57.183 57.923 -0.740 RESID 12 (Y): CB 42.582 42.582 39.662 2.920 RESID 12 (Y): H 8.057 8.057 7.882 0.175 RESID 13 (I): N 112.765 112.765 118.469 -5.704 RESID 13 (I): HA 5.154 5.154 5.131 0.023 RESID 13 (I): C 174.312 174.312 174.681 -0.369 RESID 13 (I): CA 60.036 60.036 59.145 0.891 RESID 13 (I): CB 39.896 39.896 40.746 -0.850 RESID 13 (I): H 9.310 9.310 9.304 0.006 RESID 14 (Y): N 124.417 124.417 128.599 -4.182 RESID 14 (Y): HA 4.707 4.707 5.014 -0.307 RESID 14 (Y): C 173.058 173.058 174.117 -1.059 RESID 14 (Y): CA 56.212 56.212 57.390 -1.178 RESID 14 (Y): CB 40.219 40.219 39.476 0.743 RESID 14 (Y): H 9.252 9.252 9.033 0.219 RESID 15 (I): N 127.660 127.660 129.074 -1.414 RESID 15 (I): HA 4.265 4.265 5.088 -0.823 RESID 15 (I): C 173.705 173.705 174.724 -1.019 RESID 15 (I): CA 59.486 59.486 59.630 -0.145 RESID 15 (I): CB 40.002 40.002 38.631 1.371 RESID 15 (I): H 8.558 8.558 8.883 -0.325 RESID 16 (G): N 112.792 112.792 112.643 0.149 RESID 16 (G): C 173.110 173.110 173.167 -0.057 RESID 16 (G): CA 43.249 43.249 42.853 0.396 RESID 16 (G): H 9.516 9.516 8.814 0.702 RESID 17 (N): N 115.139 115.139 115.614 -0.475 RESID 17 (N): HA 4.396 4.396 4.260 0.136 RESID 17 (N): C 174.854 174.854 173.891 0.963 RESID 17 (N): CA 53.236 53.236 53.700 -0.464 RESID 17 (N): CB 37.933 37.933 37.803 0.130 RESID 17 (N): H 8.511 8.511 8.576 -0.065 RESID 18 (L): N 114.660 114.660 118.594 -3.934 RESID 18 (L): HA 4.036 4.036 4.500 -0.464 RESID 18 (L): C 178.161 178.161 176.761 1.400 RESID 18 (L): CA 53.884 53.884 53.693 0.191 RESID 18 (L): CB 42.562 42.562 43.609 -1.047 RESID 18 (L): H 7.839 7.839 7.693 0.146 RESID 19 (N): N 122.707 122.707 118.592 4.115 RESID 19 (N): HA 4.363 4.363 4.639 -0.276 RESID 19 (N): C 178.037 178.037 176.457 1.580 RESID 19 (N): CA 54.604 54.604 52.457 2.147 RESID 19 (N): CB 38.812 38.812 39.390 -0.578 RESID 19 (N): H 8.779 8.779 8.384 0.395 RESID 20 (R): N 128.724 128.724 118.953 9.771 RESID 20 (R): HA 3.853 3.853 4.034 -0.181 RESID 20 (R): C 175.612 175.612 177.011 -1.399 RESID 20 (R): CA 58.774 58.774 58.574 0.200 RESID 20 (R): CB 29.684 29.684 30.231 -0.547 RESID 20 (R): H 8.954 8.954 8.748 0.206 RESID 21 (E): N 117.609 117.609 116.223 1.386 RESID 21 (E): HA 4.273 4.273 4.216 0.057 RESID 21 (E): C 177.285 177.285 176.536 0.749 RESID 21 (E): CA 56.782 56.782 56.322 0.460 RESID 21 (E): CB 30.498 30.498 29.024 1.474 RESID 21 (E): H 9.092 9.092 8.063 1.029 RESID 22 (L): N 116.169 116.169 122.811 -6.642 RESID 22 (L): HA 4.556 4.556 4.387 0.169 RESID 22 (L): C 178.328 178.328 176.603 1.725 RESID 22 (L): CA 55.656 55.656 54.901 0.755 RESID 22 (L): CB 42.226 42.226 41.566 0.660 RESID 22 (L): H 7.208 7.208 7.471 -0.263 RESID 23 (T): N 113.733 113.733 117.182 -3.449 RESID 23 (T): HA 4.349 4.349 4.635 -0.286 RESID 23 (T): C 175.225 175.225 175.368 -0.143 RESID 23 (T): CA 59.960 59.960 59.596 0.364 RESID 23 (T): CB 72.172 72.172 71.195 0.977 RESID 23 (T): H 8.732 8.732 8.069 0.663 RESID 24 (E): N 119.838 119.838 122.833 -2.995 RESID 24 (E): HA 3.657 3.657 4.042 -0.385 RESID 24 (E): C 178.983 178.983 178.784 0.199 RESID 24 (E): CA 63.571 63.571 61.015 2.556 RESID 24 (E): CB 27.346 27.346 29.272 -1.926 RESID 24 (E): H 9.761 9.761 8.980 0.781 RESID 25 (G): N 104.462 104.462 106.426 -1.964 RESID 25 (G): C 175.139 175.139 175.812 -0.673 RESID 25 (G): CA 47.605 47.605 46.819 0.786 RESID 25 (G): H 8.486 8.486 8.591 -0.105 RESID 26 (D): N 123.296 123.296 122.812 0.484 RESID 26 (D): HA 4.570 4.570 4.489 0.081 RESID 26 (D): C 178.135 178.135 178.270 -0.135 RESID 26 (D): CA 57.812 57.812 57.288 0.524 RESID 26 (D): CB 41.885 41.885 41.010 0.875 RESID 26 (D): H 7.960 7.960 7.633 0.327 RESID 27 (I): N 118.853 118.853 120.700 -1.847 RESID 27 (I): HA 3.607 3.607 3.730 -0.123 RESID 27 (I): C 178.424 178.424 178.142 0.282 RESID 27 (I): CA 65.741 65.741 65.392 0.349 RESID 27 (I): CB 37.712 37.712 37.865 -0.153 RESID 27 (I): H 8.159 8.159 7.622 0.537 RESID 28 (L): N 118.549 118.549 119.584 -1.035 RESID 28 (L): HA 3.904 3.904 3.879 0.025 RESID 28 (L): C 180.057 180.057 179.327 0.730 RESID 28 (L): CA 58.531 58.531 58.448 0.083 RESID 28 (L): CB 41.945 41.945 41.322 0.623 RESID 28 (L): H 8.414 8.414 8.527 -0.113 RESID 29 (T): N 122.156 122.156 115.019 7.137 RESID 29 (T): HA 4.032 4.032 4.030 0.002 RESID 29 (T): C 175.113 175.113 176.254 -1.141 RESID 29 (T): CA 66.754 66.754 66.398 0.356 RESID 29 (T): CB 68.490 68.490 69.150 -0.660 RESID 29 (T): H 8.715 8.715 7.942 0.773 RESID 30 (V): N 116.487 116.487 117.047 -0.560 RESID 30 (V): HA 3.831 3.831 3.996 -0.165 RESID 30 (V): C 179.968 179.968 177.627 2.341 RESID 30 (V): CA 65.515 65.515 65.029 0.485 RESID 30 (V): CB 33.044 33.044 31.631 1.413 RESID 30 (V): H 7.713 7.713 7.886 -0.173 RESID 31 (F): N 113.658 113.658 119.689 -6.031 RESID 31 (F): HA 3.867 3.867 4.728 -0.861 RESID 31 (F): C 179.577 179.577 177.471 2.106 RESID 31 (F): CA 62.403 62.403 60.378 2.025 RESID 31 (F): CB 37.313 37.313 39.231 -1.918 RESID 31 (F): H 8.876 8.876 8.796 0.080 RESID 32 (S): N 118.635 118.635 114.421 4.214 RESID 32 (S): HA 5.381 5.381 4.786 0.595 RESID 32 (S): C 172.662 172.662 176.720 -4.058 RESID 32 (S): CA 61.338 61.338 60.136 1.202 RESID 32 (S): CB 63.875 63.875 62.871 1.004 RESID 32 (S): H 8.106 8.106 8.168 -0.062 RESID 33 (E): N 121.234 121.234 124.861 -3.627 RESID 33 (E): HA 2.157 2.157 4.129 -1.972 RESID 33 (E): C 174.223 174.223 176.512 -2.289 RESID 33 (E): CA 59.640 59.640 59.250 0.390 RESID 33 (E): CB 27.831 27.831 29.765 -1.934 RESID 33 (E): H 6.964 6.964 7.840 -0.876 RESID 34 (Y): N 107.930 107.930 114.224 -6.294 RESID 34 (Y): HA 4.153 4.153 4.913 -0.760 RESID 34 (Y): C 173.208 173.208 174.391 -1.183 RESID 34 (Y): CA 57.329 57.329 55.352 1.977 RESID 34 (Y): CB 38.878 38.878 38.296 0.582 RESID 34 (Y): H 6.229 6.229 8.126 -1.897 RESID 35 (G): N 103.542 103.542 105.815 -2.273 RESID 35 (G): C 170.379 170.379 172.233 -1.854 RESID 35 (G): CA 44.679 44.679 45.092 -0.413 RESID 35 (G): H 7.257 7.257 7.140 0.117 RESID 36 (V): N 120.446 120.446 119.236 1.210 RESID 36 (V): HA 4.504 4.504 4.432 0.072 RESID 36 (V): CA 59.715 59.715 58.725 0.990 RESID 36 (V): CB 34.031 34.031 33.547 0.484 RESID 36 (V): H 8.438 8.438 8.681 -0.243 RESID 37 (P): HA 4.703 4.703 4.052 0.651 RESID 37 (P): CA 62.374 62.374 62.251 0.123 RESID 37 (P): CB 32.071 32.071 31.299 0.772 RESID 38 (V): N 113.929 113.929 122.384 -8.455 RESID 38 (V): HA 4.482 4.482 3.882 0.600 RESID 38 (V): CA 60.454 60.454 64.575 -4.121 RESID 38 (V): CB 32.504 32.504 32.390 0.114 RESID 38 (V): H 8.966 8.966 8.014 0.952 RESID 39 (D): N 118.213 118.213 116.121 2.092 RESID 39 (D): HA 4.675 4.675 4.735 -0.060 RESID 39 (D): C 174.637 174.637 173.647 0.990 RESID 39 (D): CA 54.688 54.688 52.959 1.730 RESID 39 (D): CB 43.807 43.807 43.788 0.019 RESID 39 (D): H 7.500 7.500 7.743 -0.243 RESID 40 (V): N 121.576 121.576 122.803 -1.227 RESID 40 (V): HA 4.991 4.991 5.049 -0.058 RESID 40 (V): C 170.562 170.562 173.227 -2.665 RESID 40 (V): CA 60.358 60.358 59.982 0.376 RESID 40 (V): CB 34.219 34.219 34.944 -0.725 RESID 40 (V): H 7.657 7.657 8.502 -0.845 RESID 41 (I): N 125.384 125.384 121.314 4.070 RESID 41 (I): HA 4.818 4.818 4.759 0.059 RESID 41 (I): C 175.425 175.425 172.869 2.556 RESID 41 (I): CA 61.490 61.490 59.517 1.973 RESID 41 (I): CB 42.556 42.556 41.478 1.078 RESID 41 (I): H 8.901 8.901 8.851 0.050 RESID 42 (L): N 128.888 128.888 126.721 2.167 RESID 42 (L): HA 4.461 4.461 4.788 -0.327 RESID 42 (L): C 174.934 174.934 175.678 -0.744 RESID 42 (L): CA 53.377 53.377 53.158 0.219 RESID 42 (L): CB 43.539 43.539 43.597 -0.058 RESID 42 (L): H 8.344 8.344 8.840 -0.496 RESID 43 (S): N 122.818 122.818 122.305 0.513 RESID 43 (S): HA 3.876 3.876 4.527 -0.651 RESID 43 (S): C 173.869 173.869 173.460 0.409 RESID 43 (S): CA 59.688 59.688 58.291 1.397 RESID 43 (S): CB 62.673 62.673 62.919 -0.246 RESID 43 (S): H 8.362 8.362 8.888 -0.526 RESID 44 (R): N 128.045 128.045 125.436 2.609 RESID 44 (R): HA 4.829 4.829 5.008 -0.179 RESID 44 (R): C 175.031 175.031 175.060 -0.029 RESID 44 (R): CA 54.062 54.062 53.460 0.602 RESID 44 (R): CB 34.298 34.298 33.461 0.837 RESID 44 (R): H 8.079 8.079 7.658 0.421 RESID 45 (D): N 123.491 123.491 121.563 1.928 RESID 45 (D): HA 4.237 4.237 4.468 -0.231 RESID 45 (D): C 177.487 177.487 176.714 0.773 RESID 45 (D): CA 54.917 54.917 55.257 -0.340 RESID 45 (D): CB 43.611 43.611 42.649 0.962 RESID 45 (D): H 8.663 8.663 8.606 0.057 RESID 46 (E): N 125.446 125.446 125.587 -0.141 RESID 46 (E): HA 3.907 3.907 4.032 -0.125 RESID 46 (E): C 175.655 175.655 176.573 -0.918 RESID 46 (E): CA 58.873 58.873 57.984 0.889 RESID 46 (E): CB 29.654 29.654 29.836 -0.182 RESID 46 (E): H 9.007 9.007 8.756 0.251 RESID 47 (N): N 115.343 115.343 116.755 -1.412 RESID 47 (N): HA 4.884 4.884 4.714 0.170 RESID 47 (N): C 176.665 176.665 176.752 -0.087 RESID 47 (N): CA 54.939 54.939 54.850 0.089 RESID 47 (N): CB 40.230 40.230 40.106 0.124 RESID 47 (N): H 8.947 8.947 8.397 0.550 RESID 48 (T): N 107.604 107.604 112.582 -4.978 RESID 48 (T): HA 4.468 4.468 4.521 -0.053 RESID 48 (T): C 176.465 176.465 175.205 1.260 RESID 48 (T): CA 61.555 61.555 61.885 -0.330 RESID 48 (T): CB 71.342 71.342 70.279 1.063 RESID 48 (T): H 8.450 8.450 8.670 -0.220 RESID 49 (G): N 111.809 111.809 110.530 1.279 RESID 49 (G): C 173.193 173.193 173.156 0.037 RESID 49 (G): CA 45.723 45.723 45.729 -0.006 RESID 49 (G): H 8.632 8.632 7.567 1.065 RESID 50 (E): N 120.089 120.089 117.807 2.282 RESID 50 (E): HA 4.133 4.133 4.377 -0.244 RESID 50 (E): C 176.586 176.586 176.133 0.453 RESID 50 (E): CA 56.532 56.532 54.923 1.609 RESID 50 (E): CB 31.084 31.084 30.389 0.695 RESID 50 (E): H 7.825 7.825 8.249 -0.424 RESID 51 (S): N 115.686 115.686 120.727 -5.041 RESID 51 (S): HA 4.273 4.273 4.251 0.022 RESID 51 (S): C 176.516 176.516 174.967 1.549 RESID 51 (S): CA 58.415 58.415 59.310 -0.895 RESID 51 (S): CB 64.668 64.668 63.240 1.428 RESID 51 (S): H 8.871 8.871 8.777 0.094 RESID 52 (Q): N 123.284 123.284 124.583 -1.299 RESID 52 (Q): HA 4.491 4.491 4.281 0.210 RESID 52 (Q): C 177.471 177.471 176.521 0.950 RESID 52 (Q): CA 55.147 55.147 56.263 -1.116 RESID 52 (Q): CB 29.880 29.880 29.471 0.409 RESID 52 (Q): H 9.103 9.103 8.640 0.463 RESID 53 (G): N 105.865 105.865 106.982 -1.117 RESID 53 (G): C 172.010 172.010 172.912 -0.902 RESID 53 (G): CA 46.645 46.645 44.944 1.701 RESID 53 (G): H 8.888 8.888 8.294 0.594 RESID 54 (F): N 112.097 112.097 118.420 -6.323 RESID 54 (F): HA 5.346 5.346 5.290 0.056 RESID 54 (F): C 171.548 171.548 173.229 -1.681 RESID 54 (F): CA 55.671 55.671 55.821 -0.150 RESID 54 (F): CB 40.680 40.680 42.633 -1.953 RESID 54 (F): H 6.879 6.879 7.154 -0.275 RESID 55 (A): N 122.332 122.332 122.265 0.067 RESID 55 (A): HA 5.123 5.123 4.950 0.173 RESID 55 (A): C 173.074 173.074 174.542 -1.468 RESID 55 (A): CA 49.529 49.529 50.439 -0.910 RESID 55 (A): CB 25.739 25.739 22.878 2.861 RESID 55 (A): H 9.051 9.051 8.911 0.140 RESID 56 (Y): N 115.022 115.022 116.842 -1.820 RESID 56 (Y): HA 5.674 5.674 5.875 -0.201 RESID 56 (Y): C 175.292 175.292 174.314 0.978 RESID 56 (Y): CA 55.581 55.581 56.391 -0.809 RESID 56 (Y): CB 42.347 42.347 42.697 -0.350 RESID 56 (Y): H 9.007 9.007 9.020 -0.013 RESID 57 (L): N 122.695 122.695 121.185 1.510 RESID 57 (L): HA 4.759 4.759 5.129 -0.370 RESID 57 (L): C 172.173 172.173 174.039 -1.866 RESID 57 (L): CA 54.816 54.816 53.665 1.151 RESID 57 (L): CB 46.906 46.906 46.464 0.442 RESID 57 (L): H 8.648 8.648 8.867 -0.219 RESID 58 (K): N 125.954 125.954 121.417 4.537 RESID 58 (K): HA 4.465 4.465 4.717 -0.252 RESID 58 (K): C 174.900 174.900 174.949 -0.049 RESID 58 (K): CA 54.623 54.623 54.703 -0.080 RESID 58 (K): CB 36.546 36.546 35.815 0.731 RESID 58 (K): H 7.948 7.948 8.640 -0.692 RESID 59 (Y): N 126.396 126.396 125.970 0.426 RESID 59 (Y): HA 5.100 5.100 4.749 0.351 RESID 59 (Y): CA 57.974 57.974 58.620 -0.645 RESID 59 (Y): CB 42.498 42.498 39.679 2.819 RESID 59 (Y): H 9.007 9.007 8.168 0.839 RESID 60 (E): N 120.848 120.848 119.961 0.887 RESID 60 (E): HA 3.873 3.873 4.087 -0.214 RESID 60 (E): C 175.081 175.081 175.698 -0.617 RESID 60 (E): CA 59.053 59.053 58.326 0.727 RESID 60 (E): CB 30.867 30.867 30.417 0.450 RESID 60 (E): H 8.973 8.973 8.853 0.120 RESID 61 (D): N 117.604 117.604 115.933 1.671 RESID 61 (D): HA 4.866 4.866 4.767 0.099 RESID 61 (D): C 176.598 176.598 176.216 0.382 RESID 61 (D): CA 51.112 51.112 53.111 -1.999 RESID 61 (D): CB 43.424 43.424 43.286 0.138 RESID 61 (D): H 8.017 8.017 7.625 0.392 RESID 62 (Q): N 126.427 126.427 124.592 1.835 RESID 62 (Q): HA 4.270 4.270 4.056 0.214 RESID 62 (Q): C 178.514 178.514 177.572 0.942 RESID 62 (Q): CA 58.505 58.505 59.440 -0.935 RESID 62 (Q): CB 27.973 27.973 29.072 -1.099 RESID 62 (Q): H 9.007 9.007 8.960 0.047 RESID 63 (R): N 121.369 121.369 117.727 3.642 RESID 63 (R): HA 3.720 3.720 4.242 -0.522 RESID 63 (R): C 178.566 178.566 178.599 -0.033 RESID 63 (R): CA 59.082 59.082 58.615 0.467 RESID 63 (R): H 9.013 9.013 8.773 0.240 RESID 64 (S): N 115.216 115.216 115.268 -0.052 RESID 64 (S): HA 3.746 3.746 4.260 -0.514 RESID 64 (S): C 175.695 175.695 175.947 -0.252 RESID 64 (S): CA 63.651 63.651 60.465 3.186 RESID 64 (S): H 8.207 8.207 7.975 0.232 RESID 65 (T): N 111.402 111.402 120.062 -8.660 RESID 65 (T): HA 3.785 3.785 4.088 -0.303 RESID 65 (T): C 175.556 175.556 176.358 -0.802 RESID 65 (T): CA 66.178 66.178 67.618 -1.440 RESID 65 (T): CB 68.414 68.414 68.819 -0.405 RESID 65 (T): H 7.640 7.640 8.027 -0.387 RESID 66 (I): N 122.905 122.905 122.015 0.890 RESID 66 (I): HA 3.702 3.702 3.841 -0.139 RESID 66 (I): C 177.292 177.292 177.828 -0.536 RESID 66 (I): CA 64.254 64.254 65.088 -0.834 RESID 66 (I): CB 38.399 38.399 37.777 0.622 RESID 66 (I): H 6.702 6.702 7.997 -1.295 RESID 67 (L): N 114.425 114.425 121.164 -6.739 RESID 67 (L): HA 3.730 3.730 3.875 -0.145 RESID 67 (L): C 179.641 179.641 178.392 1.249 RESID 67 (L): CA 57.587 57.587 58.100 -0.513 RESID 67 (L): CB 41.682 41.682 41.418 0.264 RESID 67 (L): H 6.975 6.975 8.141 -1.166 RESID 68 (A): N 120.639 120.639 120.761 -0.122 RESID 68 (A): HA 3.435 3.435 4.235 -0.800 RESID 68 (A): C 179.087 179.087 180.189 -1.102 RESID 68 (A): CA 55.736 55.736 54.924 0.812 RESID 68 (A): CB 19.013 19.013 18.455 0.558 RESID 68 (A): H 8.225 8.225 7.984 0.241 RESID 69 (V): N 118.866 118.866 117.101 1.765 RESID 69 (V): HA 3.239 3.239 3.722 -0.483 RESID 69 (V): C 178.798 178.798 177.240 1.558 RESID 69 (V): CA 67.025 67.025 66.656 0.369 RESID 69 (V): CB 31.837 31.837 31.093 0.744 RESID 69 (V): H 8.162 8.162 7.832 0.330 RESID 70 (D): N 117.230 117.230 115.668 1.562 RESID 70 (D): HA 4.054 4.054 4.611 -0.557 RESID 70 (D): C 178.297 178.297 176.477 1.820 RESID 70 (D): CA 57.269 57.269 55.120 2.150 RESID 70 (D): CB 39.622 39.622 42.088 -2.466 RESID 70 (D): H 8.262 8.262 7.855 0.407 RESID 71 (N): N 111.214 111.214 117.872 -6.658 RESID 71 (N): HA 4.863 4.863 4.514 0.349 RESID 71 (N): C 176.614 176.614 176.971 -0.357 RESID 71 (N): CA 55.601 55.601 55.246 0.355 RESID 71 (N): CB 41.600 41.600 39.218 2.381 RESID 71 (N): H 7.541 7.541 7.911 -0.370 RESID 72 (L): N 116.127 116.127 118.615 -2.488 RESID 72 (L): HA 4.649 4.649 4.179 0.470 RESID 72 (L): C 177.465 177.465 176.138 1.327 RESID 72 (L): CA 54.351 54.351 54.666 -0.315 RESID 72 (L): CB 42.548 42.548 41.904 0.644 RESID 72 (L): H 8.323 8.323 7.453 0.870 RESID 73 (N): N 118.792 118.792 117.872 0.920 RESID 73 (N): HA 4.411 4.411 4.646 -0.235 RESID 73 (N): C 177.085 177.085 176.385 0.700 RESID 73 (N): CA 56.554 56.554 54.981 1.573 RESID 73 (N): CB 39.458 39.458 38.527 0.931 RESID 73 (N): H 6.965 6.965 7.564 -0.599 RESID 74 (G): N 115.779 115.779 113.767 2.012 RESID 74 (G): C 172.848 172.848 173.768 -0.920 RESID 74 (G): CA 45.758 45.758 45.003 0.755 RESID 74 (G): H 9.389 9.389 8.996 0.393 RESID 75 (F): N 123.194 123.194 123.083 0.111 RESID 75 (F): HA 4.287 4.287 4.405 -0.118 RESID 75 (F): C 174.778 174.778 174.199 0.579 RESID 75 (F): CA 58.873 58.873 57.621 1.252 RESID 75 (F): CB 41.602 41.602 40.206 1.396 RESID 75 (F): H 8.133 8.133 8.055 0.078 RESID 76 (K): N 127.364 127.364 128.135 -0.771 RESID 76 (K): HA 4.671 4.671 4.458 0.213 RESID 76 (K): C 175.286 175.286 175.628 -0.342 RESID 76 (K): CA 56.252 56.252 55.808 0.444 RESID 76 (K): CB 33.201 33.201 32.186 1.015 RESID 76 (K): H 7.596 7.596 8.169 -0.573 RESID 77 (I): N 120.094 120.094 127.909 -7.815 RESID 77 (I): HA 4.358 4.358 4.234 0.124 RESID 77 (I): C 177.519 177.519 175.745 1.774 RESID 77 (I): CA 60.503 60.503 61.000 -0.497 RESID 77 (I): CB 40.636 40.636 39.372 1.264 RESID 77 (I): H 8.004 8.004 8.996 -0.992 RESID 78 (G): N 119.932 119.932 116.182 3.750 RESID 78 (G): C 175.944 175.944 175.356 0.588 RESID 78 (G): CA 47.219 47.219 44.879 2.340 RESID 78 (G): H 10.183 10.183 8.968 1.215 RESID 79 (G): N 104.505 104.505 104.914 -0.409 RESID 79 (G): C 173.347 173.347 173.767 -0.420 RESID 79 (G): CA 45.092 45.092 45.032 0.060 RESID 79 (G): H 8.892 8.892 8.485 0.407 RESID 80 (R): N 119.144 119.144 118.728 0.416 RESID 80 (R): HA 4.666 4.666 4.666 -0.000 RESID 80 (R): C 174.693 174.693 173.917 0.776 RESID 80 (R): CA 54.678 54.678 54.222 0.456 RESID 80 (R): CB 33.407 33.407 32.789 0.618 RESID 80 (R): H 7.281 7.281 7.298 -0.017 RESID 81 (A): N 126.229 126.229 126.426 -0.197 RESID 81 (A): HA 4.201 4.201 5.021 -0.820 RESID 81 (A): C 176.967 176.967 177.632 -0.665 RESID 81 (A): CA 51.129 51.129 50.249 0.880 RESID 81 (A): CB 19.200 19.200 19.718 -0.518 RESID 81 (A): H 8.673 8.673 8.535 0.138 RESID 82 (L): N 125.471 125.471 122.022 3.449 RESID 82 (L): HA 4.424 4.424 4.728 -0.304 RESID 82 (L): C 177.436 177.436 176.085 1.351 RESID 82 (L): CA 56.150 56.150 54.680 1.470 RESID 82 (L): CB 43.273 43.273 42.782 0.491 RESID 82 (L): H 8.702 8.702 8.267 0.435 RESID 83 (K): N 123.609 123.609 122.717 0.892 RESID 83 (K): HA 5.005 5.005 5.093 -0.088 RESID 83 (K): C 174.759 174.759 175.345 -0.586 RESID 83 (K): CA 54.785 54.785 54.428 0.357 RESID 83 (K): CB 34.446 34.446 34.461 -0.015 RESID 83 (K): H 7.853 7.853 8.869 -1.016 RESID 84 (I): N 125.547 125.547 128.514 -2.967 RESID 84 (I): HA 5.699 5.699 5.641 0.058 RESID 84 (I): C 174.989 174.989 175.217 -0.228 RESID 84 (I): CA 58.419 58.419 60.161 -1.742 RESID 84 (I): CB 40.367 40.367 41.034 -0.667 RESID 84 (I): H 8.719 8.719 8.923 -0.204 RESID 85 (D): N 124.650 124.650 124.803 -0.153 RESID 85 (D): HA 5.004 5.004 5.094 -0.090 RESID 85 (D): C 175.302 175.302 174.535 0.767 RESID 85 (D): CA 52.481 52.481 51.644 0.837 RESID 85 (D): CB 45.469 45.469 44.328 1.141 RESID 85 (D): H 8.826 8.826 8.967 -0.141 RESID 86 (H): N 121.936 121.936 117.914 4.022 RESID 86 (H): HA 4.703 4.703 5.536 -0.833 RESID 86 (H): C 175.216 175.216 174.920 0.296 RESID 86 (H): CA 57.944 57.944 56.312 1.632 RESID 86 (H): CB 31.480 31.480 31.924 -0.444 RESID 86 (H): H 8.909 8.909 8.802 0.107 RESID 87 (T): N 116.612 116.612 115.449 1.163 RESID 87 (T): HA 4.688 4.688 5.282 -0.594 RESID 87 (T): CA 61.030 61.030 60.634 0.396 RESID 87 (T): CB 69.903 69.903 71.780 -1.877 RESID 87 (T): H 8.521 8.521 9.153 -0.632 RESID 88 (F): N 123.233 123.233 124.151 -0.918 RESID 88 (F): HA 5.294 5.294 4.674 0.620 RESID 88 (F): C 176.452 176.452 173.022 3.430 RESID 88 (F): CA 55.933 55.933 57.236 -1.303 RESID 88 (F): CB 41.113 41.113 42.880 -1.767 RESID 88 (F): H 8.145 8.145 8.096 0.049 RESID 89 (Y): N 122.872 122.872 122.835 0.037 RESID 89 (Y): HA 4.074 4.074 4.858 -0.784 RESID 89 (Y): C 173.089 173.089 173.605 -0.516 RESID 89 (Y): CA 57.529 57.529 55.951 1.578 RESID 89 (Y): CB 39.808 39.808 39.999 -0.191 RESID 89 (Y): H 8.242 8.242 7.550 0.692 RESID 90 (R): N 128.867 128.867 122.314 6.553 RESID 90 (R): HA 4.429 4.429 4.220 0.209 RESID 90 (R): CA 51.568 51.568 53.254 -1.686 RESID 90 (R): CB 30.994 30.994 29.873 1.121 RESID 90 (R): H 7.018 7.018 8.731 -1.713 RESID 91 (P): HA 4.190 4.190 4.048 0.142 RESID 91 (P): C 176.284 176.284 176.074 0.210 RESID 91 (P): CA 62.489 62.489 62.369 0.120 RESID 91 (P): CB 33.047 33.047 32.088 0.959 RESID 92 (K): N 119.987 119.987 123.121 -3.134 RESID 92 (K): HA 4.682 4.682 4.498 0.184 RESID 92 (K): CA 54.687 54.687 55.781 -1.094 RESID 92 (K): CB 35.059 35.059 33.165 1.894 RESID 92 (K): H 8.672 8.672 8.439 0.233 RESID 93 (R): HA 4.174 4.174 4.227 -0.053 RESID 93 (R): C 178.848 178.848 177.584 1.264 RESID 93 (R): CA 59.192 59.192 58.857 0.335 RESID 93 (R): CB 29.796 29.796 29.830 -0.034 RESID 94 (S): N 112.252 112.252 116.440 -4.188 RESID 94 (S): HA 4.266 4.266 4.332 -0.066 RESID 94 (S): C 175.827 175.827 175.114 0.713 RESID 94 (S): CA 60.087 60.087 60.505 -0.418 RESID 94 (S): CB 62.266 62.266 62.625 -0.359 RESID 94 (S): H 8.353 8.353 8.324 0.029 RESID 95 (L): N 122.261 122.261 119.260 3.001 RESID 95 (L): HA 4.665 4.665 4.584 0.081 RESID 95 (L): C 175.444 175.444 176.640 -1.196 RESID 95 (L): CA 54.104 54.104 53.404 0.700 RESID 95 (L): CB 41.912 41.912 41.585 0.327 RESID 95 (L): H 7.229 7.229 7.455 -0.226 RESID 96 (Q): N 118.873 118.873 120.736 -1.863 RESID 96 (Q): HA 4.093 4.093 4.059 0.034 RESID 96 (Q): C 177.668 177.668 177.679 -0.011 RESID 96 (Q): CA 60.710 60.710 59.192 1.518 RESID 96 (Q): CB 28.981 28.981 28.450 0.531 RESID 96 (Q): H 7.390 7.390 7.760 -0.369 RESID 97 (K): N 116.416 116.416 118.956 -2.540 RESID 97 (K): HA 4.117 4.117 4.081 0.036 RESID 97 (K): C 179.237 179.237 178.977 0.260 RESID 97 (K): CA 59.393 59.393 58.156 1.237 RESID 97 (K): CB 31.516 31.516 31.632 -0.116 RESID 97 (K): H 8.595 8.595 8.325 0.270 RESID 98 (Y): N 123.922 123.922 122.086 1.836 RESID 98 (Y): HA 4.137 4.137 4.136 0.001 RESID 98 (Y): C 177.309 177.309 177.342 -0.033 RESID 98 (Y): CA 62.229 62.229 61.566 0.663 RESID 98 (Y): CB 37.290 37.290 38.288 -0.998 RESID 98 (Y): H 7.558 7.558 7.831 -0.273 RESID 99 (Y): N 118.047 118.047 117.602 0.445 RESID 99 (Y): HA 5.108 5.108 3.978 1.130 RESID 99 (Y): CA 57.898 57.898 59.413 -1.515 RESID 99 (Y): CB 37.222 37.222 37.653 -0.431 RESID 99 (Y): H 8.624 8.624 7.632 0.992 RESID 100 (E): N 118.804 118.804 118.963 -0.159 RESID 100 (E): HA 4.066 4.066 4.033 0.033 RESID 100 (E): C 178.595 178.595 178.254 0.341 RESID 100 (E): CA 59.485 59.485 59.037 0.448 RESID 100 (E): CB 29.795 29.795 28.629 1.166 RESID 100 (E): H 8.348 8.348 8.441 -0.093 RESID 101 (A): N 123.315 123.315 121.729 1.586 RESID 101 (A): HA 4.295 4.295 4.026 0.269 RESID 101 (A): C 181.438 181.438 179.563 1.875 RESID 101 (A): CA 54.858 54.858 54.854 0.004 RESID 101 (A): CB 18.677 18.677 18.481 0.196 RESID 101 (A): H 7.963 7.963 7.613 0.350 RESID 102 (V): N 120.092 120.092 117.961 2.131 RESID 102 (V): HA 3.777 3.777 3.623 0.154 RESID 102 (V): C 176.958 176.958 178.077 -1.119 RESID 102 (V): CA 67.405 67.405 65.726 1.679 RESID 102 (V): CB 31.836 31.836 31.163 0.673 RESID 102 (V): H 8.321 8.321 7.628 0.693 RESID 103 (K): N 120.226 120.226 118.705 1.521 RESID 103 (K): HA 3.926 3.926 3.991 -0.065 RESID 103 (K): C 178.354 178.354 178.403 -0.049 RESID 103 (K): CA 59.683 59.683 59.248 0.435 RESID 103 (K): CB 32.176 32.176 31.827 0.349 RESID 103 (K): H 8.266 8.266 7.680 0.586 RESID 104 (E): N 116.521 116.521 120.475 -3.954 RESID 104 (E): HA 3.961 3.961 3.950 0.011 RESID 104 (E): C 178.628 178.628 179.138 -0.510 RESID 104 (E): CA 59.110 59.110 59.583 -0.473 RESID 104 (E): CB 29.725 29.725 28.898 0.827 RESID 104 (E): H 8.027 8.027 8.124 -0.097 RESID 105 (E): N 118.569 118.569 117.918 0.651 RESID 105 (E): HA 3.900 3.900 4.117 -0.217 RESID 105 (E): C 178.399 178.399 179.060 -0.661 RESID 105 (E): CA 58.265 58.265 58.494 -0.229 RESID 105 (E): CB 29.773 29.773 29.218 0.555 RESID 105 (E): H 7.225 7.225 7.651 -0.426 RESID 106 (L): N 116.938 116.938 119.696 -2.758 RESID 106 (L): HA 4.033 4.033 4.002 0.031 RESID 106 (L): C 179.770 179.770 178.985 0.785 RESID 106 (L): CA 56.925 56.925 57.543 -0.618 RESID 106 (L): CB 40.285 40.285 41.695 -1.410 RESID 106 (L): H 8.273 8.273 7.120 1.153 RESID 107 (D): N 119.855 119.855 119.378 0.477 RESID 107 (D): HA 4.548 4.548 4.289 0.259 RESID 107 (D): C 177.891 177.891 178.583 -0.692 RESID 107 (D): CA 55.933 55.933 57.593 -1.660 RESID 107 (D): CB 40.714 40.714 40.945 -0.231 RESID 107 (D): H 8.286 8.286 8.805 -0.519 RESID 108 (R): N 118.853 118.853 117.266 1.587 RESID 108 (R): HA 4.081 4.081 4.111 -0.030 RESID 108 (R): C 177.325 177.325 178.936 -1.611 RESID 108 (R): CA 58.009 58.009 57.568 0.441 RESID 108 (R): CB 30.404 30.404 29.103 1.301 RESID 108 (R): H 7.406 7.406 7.614 -0.208 RESID 109 (D): N 119.636 119.636 119.992 -0.356 RESID 109 (D): HA 4.535 4.535 4.834 -0.299 RESID 109 (D): C 176.758 176.758 177.803 -1.045 RESID 109 (D): CA 55.238 55.238 56.470 -1.232 RESID 109 (D): CB 40.745 40.745 40.413 0.332 RESID 109 (D): H 7.853 7.853 7.464 0.389 RESID 110 (I): N 119.905 119.905 117.837 2.068 RESID 110 (I): HA 4.104 4.104 3.932 0.172 RESID 110 (I): C 176.642 176.642 176.768 -0.126 RESID 110 (I): CA 61.776 61.776 63.098 -1.322 RESID 110 (I): CB 38.454 38.454 38.692 -0.238 RESID 110 (I): H 7.623 7.623 7.533 0.090 RESID 111 (V): N 122.938 122.938 119.300 3.638 RESID 111 (V): HA 4.078 4.078 3.982 0.096 RESID 111 (V): C 176.668 176.668 175.788 0.880 RESID 111 (V): CA 63.037 63.037 62.276 0.761 RESID 111 (V): CB 32.482 32.482 32.939 -0.457 RESID 111 (V): H 8.043 8.043 7.672 0.371 RESID 112 (S): N 118.345 118.345 116.543 1.802 RESID 112 (S): HA 4.417 4.417 4.330 0.087 RESID 112 (S): C 174.925 174.925 174.639 0.286 RESID 112 (S): CA 58.848 58.848 60.489 -1.641 RESID 112 (S): CB 63.551 63.551 63.006 0.545 RESID 112 (S): H 8.210 8.210 8.329 -0.119 RESID 113 (K): N 122.729 122.729 121.395 1.334 RESID 113 (K): HA 4.318 4.318 4.388 -0.070 RESID 113 (K): CA 56.596 56.596 54.687 1.909 RESID 113 (K): CB 32.846 32.846 31.899 0.947 RESID 113 (K): H 8.295 8.295 7.861 0.434 RESID 114 (N): N 119.243 119.243 122.868 -3.625 RESID 114 (N): HA 4.678 4.678 4.824 -0.146 RESID 114 (N): CA 53.483 53.483 53.411 0.072 RESID 114 (N): CB 38.858 38.858 39.478 -0.620 RESID 114 (N): H 8.372 8.372 8.007 0.365 RESID 115 (N): N 119.155 119.155 122.164 -3.009 RESID 115 (N): HA 4.682 4.682 4.785 -0.103 RESID 115 (N): C 174.877 174.877 173.935 0.942 RESID 115 (N): CA 53.483 53.483 53.168 0.315 RESID 115 (N): CB 38.858 38.858 39.345 -0.487 RESID 115 (N): H 8.372 8.372 8.607 -0.235 RESID 116 (A): N 123.743 123.743 126.200 -2.457 RESID 116 (A): HA 4.329 4.329 4.261 0.068 RESID 116 (A): C 177.574 177.574 177.294 0.280 RESID 116 (A): CA 52.693 52.693 52.675 0.018 RESID 116 (A): CB 19.347 19.347 19.078 0.269 RESID 116 (A): H 8.116 8.116 7.945 0.171 RESID 117 (E): N 120.161 120.161 119.216 0.945 RESID 117 (E): HA 4.273 4.273 4.195 0.078 RESID 117 (E): C 175.557 175.557 175.183 0.374 RESID 117 (E): CA 56.659 56.659 56.989 -0.330 RESID 117 (E): CB 30.154 30.154 28.500 1.654 RESID 117 (E): H 8.220 8.220 8.334 -0.114 N HA C CA CB H RESID 3 (M): 2.086 -0.189 1.040 0.248 -0.905 0.727 RESID 4 (G): -0.590 ----- -0.680 -1.347 ----- -1.608 RESID 5 (N): -1.127 0.274 -0.654 -1.079 0.760 -0.034 RESID 6 (E): 3.227 0.075 0.953 1.044 1.966 0.239 RESID 7 (Y): 0.961 -0.198 0.809 1.991 -2.819 0.531 RESID 8 (K): 3.922 -0.259 0.004 0.062 -0.448 -0.624 RESID 9 (D): 2.497 0.067 0.064 0.306 1.291 -0.078 RESID 10 (N): 0.624 0.020 ----- -0.057 0.034 0.055 RESID 11 (A): ----- -0.017 ----- 0.568 -0.434 ----- RESID 12 (Y): -0.478 -0.084 2.044 -0.740 2.920 0.175 RESID 13 (I): -5.704 0.023 -0.369 0.891 -0.850 0.006 RESID 14 (Y): -4.182 -0.307 -1.059 -1.178 0.743 0.219 RESID 15 (I): -1.414 -0.823 -1.019 -0.145 1.371 -0.325 RESID 16 (G): 0.149 ----- -0.057 0.396 ----- 0.702 RESID 17 (N): -0.475 0.136 0.963 -0.464 0.130 -0.065 RESID 18 (L): -3.934 -0.464 1.400 0.191 -1.047 0.146 RESID 19 (N): 4.115 -0.276 1.580 2.147 -0.578 0.395 RESID 20 (R): 9.771 -0.181 -1.399 0.200 -0.547 0.206 RESID 21 (E): 1.386 0.057 0.749 0.460 1.474 1.029 RESID 22 (L): -6.642 0.169 1.725 0.755 0.660 -0.263 RESID 23 (T): -3.449 -0.286 -0.143 0.364 0.977 0.663 RESID 24 (E): -2.995 -0.385 0.199 2.556 -1.926 0.781 RESID 25 (G): -1.964 ----- -0.673 0.786 ----- -0.105 RESID 26 (D): 0.484 0.081 -0.135 0.524 0.875 0.327 RESID 27 (I): -1.847 -0.123 0.282 0.349 -0.153 0.537 RESID 28 (L): -1.035 0.025 0.730 0.083 0.623 -0.113 RESID 29 (T): 7.137 0.002 -1.141 0.356 -0.660 0.773 RESID 30 (V): -0.560 -0.165 2.341 0.485 1.413 -0.173 RESID 31 (F): -6.031 -0.861 2.106 2.025 -1.918 0.080 RESID 32 (S): 4.214 0.595 -4.058 1.202 1.004 -0.062 RESID 33 (E): -3.627 -1.972 -2.289 0.390 -1.934 -0.876 RESID 34 (Y): -6.294 -0.760 -1.183 1.977 0.582 -1.897 RESID 35 (G): -2.273 ----- -1.854 -0.413 ----- 0.117 RESID 36 (V): 1.210 0.072 ----- 0.990 0.484 -0.243 RESID 37 (P): ----- 0.651 ----- 0.123 0.772 ----- RESID 38 (V): -8.455 0.600 ----- -4.121 0.114 0.952 RESID 39 (D): 2.092 -0.060 0.990 1.730 0.019 -0.243 RESID 40 (V): -1.227 -0.058 -2.665 0.376 -0.725 -0.845 RESID 41 (I): 4.070 0.059 2.556 1.973 1.078 0.050 RESID 42 (L): 2.167 -0.327 -0.744 0.219 -0.058 -0.496 RESID 43 (S): 0.513 -0.651 0.409 1.397 -0.246 -0.526 RESID 44 (R): 2.609 -0.179 -0.029 0.602 0.837 0.421 RESID 45 (D): 1.928 -0.231 0.773 -0.340 0.962 0.057 RESID 46 (E): -0.141 -0.125 -0.918 0.889 -0.182 0.251 RESID 47 (N): -1.412 0.170 -0.087 0.089 0.124 0.550 RESID 48 (T): -4.978 -0.053 1.260 -0.330 1.063 -0.220 RESID 49 (G): 1.279 ----- 0.037 -0.006 ----- 1.065 RESID 50 (E): 2.282 -0.244 0.453 1.609 0.695 -0.424 RESID 51 (S): -5.041 0.022 1.549 -0.895 1.428 0.094 RESID 52 (Q): -1.299 0.210 0.950 -1.116 0.409 0.463 RESID 53 (G): -1.117 ----- -0.902 1.701 ----- 0.594 RESID 54 (F): -6.323 0.056 -1.681 -0.150 -1.953 -0.275 RESID 55 (A): 0.067 0.173 -1.468 -0.910 2.861 0.140 RESID 56 (Y): -1.820 -0.201 0.978 -0.809 -0.350 -0.013 RESID 57 (L): 1.510 -0.370 -1.866 1.151 0.442 -0.219 RESID 58 (K): 4.537 -0.252 -0.049 -0.080 0.731 -0.692 RESID 59 (Y): 0.426 0.351 ----- -0.645 2.819 0.839 RESID 60 (E): 0.887 -0.214 -0.617 0.727 0.450 0.120 RESID 61 (D): 1.671 0.099 0.382 -1.999 0.138 0.392 RESID 62 (Q): 1.835 0.214 0.942 -0.935 -1.099 0.047 RESID 63 (R): 3.642 -0.522 -0.033 0.467 ----- 0.240 RESID 64 (S): -0.052 -0.514 -0.252 3.186 ----- 0.232 RESID 65 (T): -8.660 -0.303 -0.802 -1.440 -0.405 -0.387 RESID 66 (I): 0.890 -0.139 -0.536 -0.834 0.622 -1.295 RESID 67 (L): -6.739 -0.145 1.249 -0.513 0.264 -1.166 RESID 68 (A): -0.122 -0.800 -1.102 0.812 0.558 0.241 RESID 69 (V): 1.765 -0.483 1.558 0.369 0.744 0.330 RESID 70 (D): 1.562 -0.557 1.820 2.150 -2.466 0.407 RESID 71 (N): -6.658 0.349 -0.357 0.355 2.381 -0.370 RESID 72 (L): -2.488 0.470 1.327 -0.315 0.644 0.870 RESID 73 (N): 0.920 -0.235 0.700 1.573 0.931 -0.599 RESID 74 (G): 2.012 ----- -0.920 0.755 ----- 0.393 RESID 75 (F): 0.111 -0.118 0.579 1.252 1.396 0.078 RESID 76 (K): -0.771 0.213 -0.342 0.444 1.015 -0.573 RESID 77 (I): -7.815 0.124 1.774 -0.497 1.264 -0.992 RESID 78 (G): 3.750 ----- 0.588 2.340 ----- 1.215 RESID 79 (G): -0.409 ----- -0.420 0.060 ----- 0.407 RESID 80 (R): 0.416 -0.000 0.776 0.456 0.618 -0.017 RESID 81 (A): -0.197 -0.820 -0.665 0.880 -0.518 0.138 RESID 82 (L): 3.449 -0.304 1.351 1.470 0.491 0.435 RESID 83 (K): 0.892 -0.088 -0.586 0.357 -0.015 -1.016 RESID 84 (I): -2.967 0.058 -0.228 -1.742 -0.667 -0.204 RESID 85 (D): -0.153 -0.090 0.767 0.837 1.141 -0.141 RESID 86 (H): 4.022 -0.833 0.296 1.632 -0.444 0.107 RESID 87 (T): 1.163 -0.594 ----- 0.396 -1.877 -0.632 RESID 88 (F): -0.918 0.620 3.430 -1.303 -1.767 0.049 RESID 89 (Y): 0.037 -0.784 -0.516 1.578 -0.191 0.692 RESID 90 (R): 6.553 0.209 ----- -1.686 1.121 -1.713 RESID 91 (P): ----- 0.142 0.210 0.120 0.959 ----- RESID 92 (K): -3.134 0.184 ----- -1.094 1.894 0.233 RESID 93 (R): ----- -0.053 1.264 0.335 -0.034 ----- RESID 94 (S): -4.188 -0.066 0.713 -0.418 -0.359 0.029 RESID 95 (L): 3.001 0.081 -1.196 0.700 0.327 -0.226 RESID 96 (Q): -1.863 0.034 -0.011 1.518 0.531 -0.369 RESID 97 (K): -2.540 0.036 0.260 1.237 -0.116 0.270 RESID 98 (Y): 1.836 0.001 -0.033 0.663 -0.998 -0.273 RESID 99 (Y): 0.445 1.130 ----- -1.515 -0.431 0.992 RESID 100 (E): -0.159 0.033 0.341 0.448 1.166 -0.093 RESID 101 (A): 1.586 0.269 1.875 0.004 0.196 0.350 RESID 102 (V): 2.131 0.154 -1.119 1.679 0.673 0.693 RESID 103 (K): 1.521 -0.065 -0.049 0.435 0.349 0.586 RESID 104 (E): -3.954 0.011 -0.510 -0.473 0.827 -0.097 RESID 105 (E): 0.651 -0.217 -0.661 -0.229 0.555 -0.426 RESID 106 (L): -2.758 0.031 0.785 -0.618 -1.410 1.153 RESID 107 (D): 0.477 0.259 -0.692 -1.660 -0.231 -0.519 RESID 108 (R): 1.587 -0.030 -1.611 0.441 1.301 -0.208 RESID 109 (D): -0.356 -0.299 -1.045 -1.232 0.332 0.389 RESID 110 (I): 2.068 0.172 -0.126 -1.322 -0.238 0.090 RESID 111 (V): 3.638 0.096 0.880 0.761 -0.457 0.371 RESID 112 (S): 1.802 0.087 0.286 -1.641 0.545 -0.119 RESID 113 (K): 1.334 -0.070 ----- 1.909 0.947 0.434 RESID 114 (N): -3.625 -0.146 ----- 0.072 -0.620 0.365 RESID 115 (N): -3.009 -0.103 0.942 0.315 -0.487 -0.235 RESID 116 (A): -2.457 0.068 0.280 0.018 0.269 0.171 RESID 117 (E): 0.945 0.078 0.374 -0.330 1.654 -0.114 DATA CS_STAT_INFO N RMS: 3.283 ppm Count: 111 Average Difference: 0.257 +/- 3.288 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 125 Average Difference: 0.064 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.176 ppm Count: 104 Average Difference: -0.119 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 116 Average Difference: -0.263 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.099 ppm Count: 105 Average Difference: -0.248 +/- 1.076 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 111 Average Difference: -0.032 +/- 0.576 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.578 -0.238 RESID 2 (A): C 177.830 177.830 176.055 1.775 RESID 2 (A): CA 52.693 52.693 51.484 1.209 RESID 2 (A): CB 19.359 19.359 18.117 1.242 RESID 3 (M): N 119.580 119.580 123.815 -4.235 RESID 3 (M): HA 4.482 4.482 4.578 -0.096 RESID 3 (M): C 176.714 176.714 175.630 1.084 RESID 3 (M): CA 55.590 55.590 54.235 1.355 RESID 3 (M): CB 32.922 32.922 34.966 -2.044 RESID 3 (M): H 8.451 8.451 7.665 0.786 RESID 4 (G): N 109.951 109.951 111.997 -2.046 RESID 4 (G): C 174.082 174.082 174.037 0.045 RESID 4 (G): CA 45.466 45.466 44.659 0.807 RESID 4 (G): H 8.400 8.400 7.584 0.816 RESID 5 (N): N 118.667 118.667 120.734 -2.067 RESID 5 (N): HA 4.684 4.684 4.638 0.046 RESID 5 (N): C 175.489 175.489 175.342 0.147 RESID 5 (N): CA 53.501 53.501 53.124 0.377 RESID 5 (N): CB 38.966 38.966 39.112 -0.146 RESID 5 (N): H 8.378 8.378 8.456 -0.078 RESID 6 (E): N 120.908 120.908 119.780 1.128 RESID 6 (E): HA 4.166 4.166 4.026 0.140 RESID 6 (E): C 176.336 176.336 176.206 0.130 RESID 6 (E): CA 57.269 57.269 57.770 -0.501 RESID 6 (E): CB 29.736 29.736 29.414 0.322 RESID 6 (E): H 8.620 8.620 8.036 0.584 RESID 7 (Y): N 120.339 120.339 118.090 2.249 RESID 7 (Y): HA 4.500 4.500 4.634 -0.134 RESID 7 (Y): C 175.808 175.808 176.086 -0.278 RESID 7 (Y): CA 58.151 58.151 56.615 1.536 RESID 7 (Y): CB 38.194 38.194 38.276 -0.083 RESID 7 (Y): H 8.045 8.045 7.854 0.191 RESID 8 (K): N 121.700 121.700 124.190 -2.490 RESID 8 (K): HA 4.150 4.150 4.032 0.118 RESID 8 (K): C 175.868 175.868 176.741 -0.873 RESID 8 (K): CA 56.562 56.562 58.012 -1.450 RESID 8 (K): CB 33.158 33.158 32.571 0.587 RESID 8 (K): H 7.829 7.829 8.628 -0.799 RESID 9 (D): N 119.811 119.811 115.657 4.154 RESID 9 (D): HA 4.638 4.638 4.634 0.004 RESID 9 (D): C 175.972 175.972 174.963 1.009 RESID 9 (D): CA 54.624 54.624 53.184 1.440 RESID 9 (D): CB 41.539 41.539 40.879 0.660 RESID 9 (D): H 8.137 8.137 8.131 0.006 RESID 10 (N): N 119.794 119.794 117.449 2.345 RESID 10 (N): HA 4.972 4.972 4.894 0.078 RESID 10 (N): CA 52.845 52.845 53.167 -0.322 RESID 10 (N): CB 38.759 38.759 39.266 -0.507 RESID 10 (N): H 8.292 8.292 7.597 0.695 RESID 11 (A): HA 4.603 4.603 4.656 -0.053 RESID 11 (A): CA 53.249 53.249 51.737 1.512 RESID 11 (A): CB 19.188 19.188 20.251 -1.063 RESID 12 (Y): N 118.889 118.889 120.136 -1.247 RESID 12 (Y): HA 5.144 5.144 5.348 -0.204 RESID 12 (Y): C 177.773 177.773 175.357 2.416 RESID 12 (Y): CA 57.183 57.183 58.495 -1.312 RESID 12 (Y): CB 42.582 42.582 40.446 2.136 RESID 12 (Y): H 8.057 8.057 7.790 0.267 RESID 13 (I): N 112.765 112.765 117.572 -4.807 RESID 13 (I): HA 5.154 5.154 5.122 0.032 RESID 13 (I): C 174.312 174.312 174.349 -0.037 RESID 13 (I): CA 60.036 60.036 59.105 0.931 RESID 13 (I): CB 39.896 39.896 41.253 -1.357 RESID 13 (I): H 9.310 9.310 9.383 -0.073 RESID 14 (Y): N 124.417 124.417 127.255 -2.838 RESID 14 (Y): HA 4.707 4.707 5.075 -0.368 RESID 14 (Y): C 173.058 173.058 174.031 -0.973 RESID 14 (Y): CA 56.212 56.212 57.326 -1.114 RESID 14 (Y): CB 40.219 40.219 39.963 0.256 RESID 14 (Y): H 9.252 9.252 9.124 0.128 RESID 15 (I): N 127.660 127.660 127.940 -0.280 RESID 15 (I): HA 4.265 4.265 5.106 -0.841 RESID 15 (I): C 173.705 173.705 174.661 -0.956 RESID 15 (I): CA 59.486 59.486 59.490 -0.004 RESID 15 (I): CB 40.002 40.002 39.897 0.105 RESID 15 (I): H 8.558 8.558 8.651 -0.093 RESID 16 (G): N 112.792 112.792 112.306 0.486 RESID 16 (G): C 173.110 173.110 172.948 0.162 RESID 16 (G): CA 43.249 43.249 43.158 0.091 RESID 16 (G): H 9.516 9.516 8.796 0.720 RESID 17 (N): N 115.139 115.139 115.971 -0.832 RESID 17 (N): HA 4.396 4.396 4.231 0.165 RESID 17 (N): C 174.854 174.854 173.749 1.105 RESID 17 (N): CA 53.236 53.236 53.881 -0.645 RESID 17 (N): CB 37.933 37.933 37.742 0.190 RESID 17 (N): H 8.511 8.511 8.427 0.084 RESID 18 (L): N 114.660 114.660 118.585 -3.925 RESID 18 (L): HA 4.036 4.036 4.421 -0.385 RESID 18 (L): C 178.161 178.161 176.203 1.958 RESID 18 (L): CA 53.884 53.884 53.963 -0.079 RESID 18 (L): CB 42.562 42.562 43.718 -1.156 RESID 18 (L): H 7.839 7.839 7.271 0.568 RESID 19 (N): N 122.707 122.707 120.511 2.196 RESID 19 (N): HA 4.363 4.363 4.530 -0.167 RESID 19 (N): C 178.037 178.037 176.019 2.018 RESID 19 (N): CA 54.604 54.604 54.169 0.435 RESID 19 (N): CB 38.812 38.812 39.373 -0.561 RESID 19 (N): H 8.779 8.779 8.621 0.158 RESID 20 (R): N 128.724 128.724 119.332 9.392 RESID 20 (R): HA 3.853 3.853 4.065 -0.212 RESID 20 (R): C 175.612 175.612 176.711 -1.099 RESID 20 (R): CA 58.774 58.774 58.591 0.183 RESID 20 (R): CB 29.684 29.684 30.219 -0.535 RESID 20 (R): H 8.954 8.954 8.667 0.287 RESID 21 (E): N 117.609 117.609 116.097 1.512 RESID 21 (E): HA 4.273 4.273 4.182 0.091 RESID 21 (E): C 177.285 177.285 176.222 1.063 RESID 21 (E): CA 56.782 56.782 56.360 0.422 RESID 21 (E): CB 30.498 30.498 28.720 1.778 RESID 21 (E): H 9.092 9.092 8.441 0.651 RESID 22 (L): N 116.169 116.169 123.187 -7.018 RESID 22 (L): HA 4.556 4.556 4.516 0.040 RESID 22 (L): C 178.328 178.328 176.093 2.235 RESID 22 (L): CA 55.656 55.656 54.400 1.256 RESID 22 (L): CB 42.226 42.226 41.761 0.465 RESID 22 (L): H 7.208 7.208 7.166 0.042 RESID 23 (T): N 113.733 113.733 118.896 -5.163 RESID 23 (T): HA 4.349 4.349 4.584 -0.235 RESID 23 (T): C 175.225 175.225 175.284 -0.059 RESID 23 (T): CA 59.960 59.960 59.503 0.457 RESID 23 (T): CB 72.172 72.172 70.822 1.350 RESID 23 (T): H 8.732 8.732 8.334 0.398 RESID 24 (E): N 119.838 119.838 120.162 -0.324 RESID 24 (E): HA 3.657 3.657 3.922 -0.265 RESID 24 (E): C 178.983 178.983 179.000 -0.017 RESID 24 (E): CA 63.571 63.571 60.625 2.946 RESID 24 (E): CB 27.346 27.346 29.336 -1.990 RESID 24 (E): H 9.761 9.761 8.789 0.972 RESID 25 (G): N 104.462 104.462 105.284 -0.822 RESID 25 (G): C 175.139 175.139 175.450 -0.311 RESID 25 (G): CA 47.605 47.605 46.497 1.108 RESID 25 (G): H 8.486 8.486 8.619 -0.133 RESID 26 (D): N 123.296 123.296 122.874 0.422 RESID 26 (D): HA 4.570 4.570 4.494 0.076 RESID 26 (D): C 178.135 178.135 178.372 -0.237 RESID 26 (D): CA 57.812 57.812 57.112 0.700 RESID 26 (D): CB 41.885 41.885 41.048 0.837 RESID 26 (D): H 7.960 7.960 7.507 0.453 RESID 27 (I): N 118.853 118.853 120.710 -1.857 RESID 27 (I): HA 3.607 3.607 3.742 -0.135 RESID 27 (I): C 178.424 178.424 178.216 0.208 RESID 27 (I): CA 65.741 65.741 64.926 0.815 RESID 27 (I): CB 37.712 37.712 37.836 -0.124 RESID 27 (I): H 8.159 8.159 7.821 0.338 RESID 28 (L): N 118.549 118.549 120.061 -1.512 RESID 28 (L): HA 3.904 3.904 3.910 -0.006 RESID 28 (L): C 180.057 180.057 179.676 0.381 RESID 28 (L): CA 58.531 58.531 58.607 -0.076 RESID 28 (L): CB 41.945 41.945 41.168 0.777 RESID 28 (L): H 8.414 8.414 8.079 0.335 RESID 29 (T): N 122.156 122.156 114.943 7.213 RESID 29 (T): HA 4.032 4.032 3.982 0.050 RESID 29 (T): C 175.113 175.113 175.983 -0.870 RESID 29 (T): CA 66.754 66.754 66.539 0.215 RESID 29 (T): CB 68.490 68.490 68.586 -0.096 RESID 29 (T): H 8.715 8.715 7.730 0.985 RESID 30 (V): N 116.487 116.487 119.631 -3.144 RESID 30 (V): HA 3.831 3.831 3.726 0.105 RESID 30 (V): C 179.968 179.968 178.053 1.915 RESID 30 (V): CA 65.515 65.515 66.039 -0.524 RESID 30 (V): CB 33.044 33.044 31.927 1.117 RESID 30 (V): H 7.713 7.713 7.597 0.116 RESID 31 (F): N 113.658 113.658 118.959 -5.301 RESID 31 (F): HA 3.867 3.867 4.454 -0.587 RESID 31 (F): C 179.577 179.577 177.370 2.207 RESID 31 (F): CA 62.403 62.403 60.075 2.328 RESID 31 (F): CB 37.313 37.313 38.307 -0.994 RESID 31 (F): H 8.876 8.876 8.868 0.008 RESID 32 (S): N 118.635 118.635 113.415 5.220 RESID 32 (S): HA 5.381 5.381 4.453 0.928 RESID 32 (S): C 172.662 172.662 174.866 -2.204 RESID 32 (S): CA 61.338 61.338 60.335 1.003 RESID 32 (S): CB 63.875 63.875 62.826 1.049 RESID 32 (S): H 8.106 8.106 8.204 -0.098 RESID 33 (E): N 121.234 121.234 120.809 0.425 RESID 33 (E): HA 2.157 2.157 4.062 -1.905 RESID 33 (E): C 174.223 174.223 177.649 -3.426 RESID 33 (E): CA 59.640 59.640 58.309 1.331 RESID 33 (E): CB 27.831 27.831 29.857 -2.026 RESID 33 (E): H 6.964 6.964 7.481 -0.517 RESID 34 (Y): N 107.930 107.930 116.511 -8.581 RESID 34 (Y): HA 4.153 4.153 4.619 -0.466 RESID 34 (Y): C 173.208 173.208 175.828 -2.620 RESID 34 (Y): CA 57.329 57.329 57.864 -0.535 RESID 34 (Y): CB 38.878 38.878 39.409 -0.531 RESID 34 (Y): H 6.229 6.229 7.498 -1.269 RESID 35 (G): N 103.542 103.542 105.685 -2.143 RESID 35 (G): C 170.379 170.379 171.927 -1.548 RESID 35 (G): CA 44.679 44.679 45.282 -0.603 RESID 35 (G): H 7.257 7.257 6.940 0.317 RESID 36 (V): N 120.446 120.446 120.723 -0.277 RESID 36 (V): HA 4.504 4.504 4.361 0.143 RESID 36 (V): CA 59.715 59.715 59.601 0.114 RESID 36 (V): CB 34.031 34.031 34.108 -0.077 RESID 36 (V): H 8.438 8.438 8.616 -0.178 RESID 37 (P): HA 4.703 4.703 4.557 0.146 RESID 37 (P): CA 62.374 62.374 62.582 -0.208 RESID 37 (P): CB 32.071 32.071 31.263 0.808 RESID 38 (V): N 113.929 113.929 122.182 -8.253 RESID 38 (V): HA 4.482 4.482 3.784 0.698 RESID 38 (V): CA 60.454 60.454 64.692 -4.238 RESID 38 (V): CB 32.504 32.504 32.334 0.170 RESID 38 (V): H 8.966 8.966 8.085 0.881 RESID 39 (D): N 118.213 118.213 116.452 1.761 RESID 39 (D): HA 4.675 4.675 4.788 -0.113 RESID 39 (D): C 174.637 174.637 173.924 0.713 RESID 39 (D): CA 54.688 54.688 52.734 1.954 RESID 39 (D): CB 43.807 43.807 44.271 -0.464 RESID 39 (D): H 7.500 7.500 7.786 -0.286 RESID 40 (V): N 121.576 121.576 123.618 -2.042 RESID 40 (V): HA 4.991 4.991 5.071 -0.080 RESID 40 (V): C 170.562 170.562 173.477 -2.915 RESID 40 (V): CA 60.358 60.358 59.597 0.761 RESID 40 (V): CB 34.219 34.219 34.834 -0.615 RESID 40 (V): H 7.657 7.657 8.514 -0.857 RESID 41 (I): N 125.384 125.384 121.711 3.673 RESID 41 (I): HA 4.818 4.818 4.643 0.175 RESID 41 (I): C 175.425 175.425 172.854 2.571 RESID 41 (I): CA 61.490 61.490 59.238 2.252 RESID 41 (I): CB 42.556 42.556 40.830 1.726 RESID 41 (I): H 8.901 8.901 8.818 0.083 RESID 42 (L): N 128.888 128.888 127.328 1.560 RESID 42 (L): HA 4.461 4.461 4.766 -0.305 RESID 42 (L): C 174.934 174.934 175.524 -0.590 RESID 42 (L): CA 53.377 53.377 53.167 0.209 RESID 42 (L): CB 43.539 43.539 43.801 -0.262 RESID 42 (L): H 8.344 8.344 8.564 -0.220 RESID 43 (S): N 122.818 122.818 121.824 0.994 RESID 43 (S): HA 3.876 3.876 4.523 -0.647 RESID 43 (S): C 173.869 173.869 173.261 0.608 RESID 43 (S): CA 59.688 59.688 57.983 1.704 RESID 43 (S): CB 62.673 62.673 62.640 0.033 RESID 43 (S): H 8.362 8.362 8.952 -0.590 RESID 44 (R): N 128.045 128.045 125.434 2.611 RESID 44 (R): HA 4.829 4.829 4.980 -0.151 RESID 44 (R): C 175.031 175.031 175.082 -0.051 RESID 44 (R): CA 54.062 54.062 53.463 0.599 RESID 44 (R): CB 34.298 34.298 33.178 1.120 RESID 44 (R): H 8.079 8.079 7.662 0.417 RESID 45 (D): N 123.491 123.491 121.845 1.646 RESID 45 (D): HA 4.237 4.237 4.395 -0.158 RESID 45 (D): C 177.487 177.487 176.880 0.607 RESID 45 (D): CA 54.917 54.917 54.930 -0.013 RESID 45 (D): CB 43.611 43.611 42.688 0.923 RESID 45 (D): H 8.663 8.663 8.596 0.067 RESID 46 (E): N 125.446 125.446 125.266 0.180 RESID 46 (E): HA 3.907 3.907 3.959 -0.052 RESID 46 (E): C 175.655 175.655 176.684 -1.029 RESID 46 (E): CA 58.873 58.873 58.308 0.565 RESID 46 (E): CB 29.654 29.654 29.816 -0.162 RESID 46 (E): H 9.007 9.007 8.733 0.274 RESID 47 (N): N 115.343 115.343 116.429 -1.086 RESID 47 (N): HA 4.884 4.884 4.682 0.202 RESID 47 (N): C 176.665 176.665 176.973 -0.308 RESID 47 (N): CA 54.939 54.939 54.857 0.082 RESID 47 (N): CB 40.230 40.230 39.827 0.403 RESID 47 (N): H 8.947 8.947 8.367 0.580 RESID 48 (T): N 107.604 107.604 113.212 -5.608 RESID 48 (T): HA 4.468 4.468 4.429 0.039 RESID 48 (T): C 176.465 176.465 175.743 0.722 RESID 48 (T): CA 61.555 61.555 62.832 -1.277 RESID 48 (T): CB 71.342 71.342 70.121 1.221 RESID 48 (T): H 8.450 8.450 8.778 -0.328 RESID 49 (G): N 111.809 111.809 109.350 2.459 RESID 49 (G): C 173.193 173.193 173.025 0.168 RESID 49 (G): CA 45.723 45.723 45.437 0.286 RESID 49 (G): H 8.632 8.632 7.776 0.856 RESID 50 (E): N 120.089 120.089 119.013 1.076 RESID 50 (E): HA 4.133 4.133 4.300 -0.167 RESID 50 (E): C 176.586 176.586 176.279 0.307 RESID 50 (E): CA 56.532 56.532 54.644 1.888 RESID 50 (E): CB 31.084 31.084 30.326 0.758 RESID 50 (E): H 7.825 7.825 8.001 -0.176 RESID 51 (S): N 115.686 115.686 118.691 -3.005 RESID 51 (S): HA 4.273 4.273 4.127 0.146 RESID 51 (S): C 176.516 176.516 174.857 1.659 RESID 51 (S): CA 58.415 58.415 59.105 -0.690 RESID 51 (S): CB 64.668 64.668 63.487 1.181 RESID 51 (S): H 8.871 8.871 8.728 0.143 RESID 52 (Q): N 123.284 123.284 123.858 -0.574 RESID 52 (Q): HA 4.491 4.491 4.363 0.128 RESID 52 (Q): C 177.471 177.471 176.210 1.261 RESID 52 (Q): CA 55.147 55.147 56.112 -0.965 RESID 52 (Q): CB 29.880 29.880 29.899 -0.020 RESID 52 (Q): H 9.103 9.103 8.561 0.542 RESID 53 (G): N 105.865 105.865 107.549 -1.684 RESID 53 (G): C 172.010 172.010 172.955 -0.945 RESID 53 (G): CA 46.645 46.645 45.086 1.559 RESID 53 (G): H 8.888 8.888 7.675 1.213 RESID 54 (F): N 112.097 112.097 118.082 -5.985 RESID 54 (F): HA 5.346 5.346 5.268 0.078 RESID 54 (F): C 171.548 171.548 173.242 -1.694 RESID 54 (F): CA 55.671 55.671 56.085 -0.414 RESID 54 (F): CB 40.680 40.680 42.843 -2.163 RESID 54 (F): H 6.879 6.879 7.194 -0.315 RESID 55 (A): N 122.332 122.332 121.765 0.567 RESID 55 (A): HA 5.123 5.123 4.919 0.204 RESID 55 (A): C 173.074 173.074 174.435 -1.361 RESID 55 (A): CA 49.529 49.529 50.792 -1.263 RESID 55 (A): CB 25.739 25.739 22.732 3.007 RESID 55 (A): H 9.051 9.051 8.796 0.254 RESID 56 (Y): N 115.022 115.022 116.148 -1.126 RESID 56 (Y): HA 5.674 5.674 5.895 -0.221 RESID 56 (Y): C 175.292 175.292 174.406 0.886 RESID 56 (Y): CA 55.581 55.581 56.500 -0.919 RESID 56 (Y): CB 42.347 42.347 42.988 -0.641 RESID 56 (Y): H 9.007 9.007 8.945 0.062 RESID 57 (L): N 122.695 122.695 121.299 1.396 RESID 57 (L): HA 4.759 4.759 5.493 -0.734 RESID 57 (L): C 172.173 172.173 174.078 -1.905 RESID 57 (L): CA 54.816 54.816 53.943 0.873 RESID 57 (L): CB 46.906 46.906 46.692 0.214 RESID 57 (L): H 8.648 8.648 8.953 -0.305 RESID 58 (K): N 125.954 125.954 119.321 6.633 RESID 58 (K): HA 4.465 4.465 4.878 -0.413 RESID 58 (K): C 174.900 174.900 173.932 0.968 RESID 58 (K): CA 54.623 54.623 54.969 -0.346 RESID 58 (K): CB 36.546 36.546 35.794 0.753 RESID 58 (K): H 7.948 7.948 8.819 -0.871 RESID 59 (Y): N 126.396 126.396 124.056 2.340 RESID 59 (Y): HA 5.100 5.100 4.724 0.376 RESID 59 (Y): CA 57.974 57.974 57.035 0.939 RESID 59 (Y): CB 42.498 42.498 41.222 1.276 RESID 59 (Y): H 9.007 9.007 8.074 0.933 RESID 60 (E): N 120.848 120.848 128.144 -7.296 RESID 60 (E): HA 3.873 3.873 4.351 -0.478 RESID 60 (E): C 175.081 175.081 174.993 0.088 RESID 60 (E): CA 59.053 59.053 56.504 2.549 RESID 60 (E): CB 30.867 30.867 27.991 2.876 RESID 60 (E): H 8.973 8.973 8.155 0.818 RESID 61 (D): N 117.604 117.604 125.223 -7.619 RESID 61 (D): HA 4.866 4.866 4.715 0.151 RESID 61 (D): C 176.598 176.598 175.770 0.828 RESID 61 (D): CA 51.112 51.112 54.973 -3.861 RESID 61 (D): CB 43.424 43.424 41.886 1.538 RESID 61 (D): H 8.017 8.017 8.019 -0.002 RESID 62 (Q): N 126.427 126.427 127.217 -0.790 RESID 62 (Q): HA 4.270 4.270 4.123 0.147 RESID 62 (Q): C 178.514 178.514 177.213 1.301 RESID 62 (Q): CA 58.505 58.505 58.773 -0.268 RESID 62 (Q): CB 27.973 27.973 28.942 -0.969 RESID 62 (Q): H 9.007 9.007 8.911 0.096 RESID 63 (R): N 121.369 121.369 118.600 2.769 RESID 63 (R): HA 3.720 3.720 4.081 -0.361 RESID 63 (R): C 178.566 178.566 178.232 0.334 RESID 63 (R): CA 59.082 59.082 59.586 -0.504 RESID 63 (R): H 9.013 9.013 8.040 0.973 RESID 64 (S): N 115.216 115.216 113.540 1.676 RESID 64 (S): HA 3.746 3.746 4.294 -0.548 RESID 64 (S): C 175.695 175.695 176.176 -0.481 RESID 64 (S): CA 63.651 63.651 60.584 3.067 RESID 64 (S): H 8.207 8.207 8.113 0.094 RESID 65 (T): N 111.402 111.402 120.174 -8.772 RESID 65 (T): HA 3.785 3.785 4.148 -0.363 RESID 65 (T): C 175.556 175.556 176.383 -0.827 RESID 65 (T): CA 66.178 66.178 67.274 -1.096 RESID 65 (T): CB 68.414 68.414 68.766 -0.352 RESID 65 (T): H 7.640 7.640 7.430 0.210 RESID 66 (I): N 122.905 122.905 121.923 0.982 RESID 66 (I): HA 3.702 3.702 3.930 -0.228 RESID 66 (I): C 177.292 177.292 178.043 -0.751 RESID 66 (I): CA 64.254 64.254 65.217 -0.963 RESID 66 (I): CB 38.399 38.399 37.666 0.733 RESID 66 (I): H 6.702 6.702 7.862 -1.160 RESID 67 (L): N 114.425 114.425 121.049 -6.624 RESID 67 (L): HA 3.730 3.730 3.788 -0.058 RESID 67 (L): C 179.641 179.641 178.116 1.525 RESID 67 (L): CA 57.587 57.587 57.748 -0.161 RESID 67 (L): CB 41.682 41.682 41.218 0.465 RESID 67 (L): H 6.975 6.975 7.982 -1.007 RESID 68 (A): N 120.639 120.639 120.439 0.200 RESID 68 (A): HA 3.435 3.435 3.136 0.299 RESID 68 (A): C 179.087 179.087 179.422 -0.335 RESID 68 (A): CA 55.736 55.736 54.730 1.006 RESID 68 (A): CB 19.013 19.013 17.939 1.074 RESID 68 (A): H 8.225 8.225 7.440 0.785 RESID 69 (V): N 118.866 118.866 117.976 0.890 RESID 69 (V): HA 3.239 3.239 3.549 -0.310 RESID 69 (V): C 178.798 178.798 177.911 0.887 RESID 69 (V): CA 67.025 67.025 66.625 0.400 RESID 69 (V): CB 31.837 31.837 30.955 0.882 RESID 69 (V): H 8.162 8.162 7.557 0.605 RESID 70 (D): N 117.230 117.230 117.522 -0.292 RESID 70 (D): HA 4.054 4.054 4.462 -0.408 RESID 70 (D): C 178.297 178.297 177.239 1.058 RESID 70 (D): CA 57.269 57.269 56.720 0.549 RESID 70 (D): CB 39.622 39.622 40.570 -0.948 RESID 70 (D): H 8.262 8.262 8.031 0.231 RESID 71 (N): N 111.214 111.214 117.779 -6.565 RESID 71 (N): HA 4.863 4.863 4.668 0.195 RESID 71 (N): C 176.614 176.614 176.202 0.412 RESID 71 (N): CA 55.601 55.601 54.581 1.020 RESID 71 (N): CB 41.600 41.600 39.960 1.640 RESID 71 (N): H 7.541 7.541 7.615 -0.074 RESID 72 (L): N 116.127 116.127 117.207 -1.080 RESID 72 (L): HA 4.649 4.649 4.369 0.280 RESID 72 (L): C 177.465 177.465 176.113 1.352 RESID 72 (L): CA 54.351 54.351 54.474 -0.123 RESID 72 (L): CB 42.548 42.548 43.431 -0.883 RESID 72 (L): H 8.323 8.323 8.031 0.292 RESID 73 (N): N 118.792 118.792 118.689 0.103 RESID 73 (N): HA 4.411 4.411 4.605 -0.194 RESID 73 (N): C 177.085 177.085 176.602 0.483 RESID 73 (N): CA 56.554 56.554 55.112 1.442 RESID 73 (N): CB 39.458 39.458 38.496 0.962 RESID 73 (N): H 6.965 6.965 7.943 -0.978 RESID 74 (G): N 115.779 115.779 114.443 1.336 RESID 74 (G): C 172.848 172.848 173.980 -1.132 RESID 74 (G): CA 45.758 45.758 44.845 0.913 RESID 74 (G): H 9.389 9.389 8.886 0.503 RESID 75 (F): N 123.194 123.194 122.487 0.707 RESID 75 (F): HA 4.287 4.287 4.455 -0.168 RESID 75 (F): C 174.778 174.778 174.751 0.027 RESID 75 (F): CA 58.873 58.873 58.163 0.711 RESID 75 (F): CB 41.602 41.602 40.597 1.005 RESID 75 (F): H 8.133 8.133 8.089 0.044 RESID 76 (K): N 127.364 127.364 129.006 -1.642 RESID 76 (K): HA 4.671 4.671 4.865 -0.194 RESID 76 (K): C 175.286 175.286 175.666 -0.380 RESID 76 (K): CA 56.252 56.252 55.526 0.726 RESID 76 (K): CB 33.201 33.201 32.102 1.099 RESID 76 (K): H 7.596 7.596 7.901 -0.305 RESID 77 (I): N 120.094 120.094 127.487 -7.393 RESID 77 (I): HA 4.358 4.358 4.264 0.094 RESID 77 (I): C 177.519 177.519 175.908 1.611 RESID 77 (I): CA 60.503 60.503 60.983 -0.480 RESID 77 (I): CB 40.636 40.636 40.502 0.134 RESID 77 (I): H 8.004 8.004 9.061 -1.057 RESID 78 (G): N 119.932 119.932 116.078 3.854 RESID 78 (G): C 175.944 175.944 175.142 0.802 RESID 78 (G): CA 47.219 47.219 45.232 1.987 RESID 78 (G): H 10.183 10.183 9.041 1.142 RESID 79 (G): N 104.505 104.505 105.005 -0.500 RESID 79 (G): C 173.347 173.347 174.194 -0.847 RESID 79 (G): CA 45.092 45.092 44.915 0.177 RESID 79 (G): H 8.892 8.892 8.377 0.515 RESID 80 (R): N 119.144 119.144 120.881 -1.737 RESID 80 (R): HA 4.666 4.666 4.610 0.056 RESID 80 (R): C 174.693 174.693 174.163 0.530 RESID 80 (R): CA 54.678 54.678 54.300 0.378 RESID 80 (R): CB 33.407 33.407 32.599 0.809 RESID 80 (R): H 7.281 7.281 7.755 -0.474 RESID 81 (A): N 126.229 126.229 125.047 1.182 RESID 81 (A): HA 4.201 4.201 5.285 -1.084 RESID 81 (A): C 176.967 176.967 177.427 -0.460 RESID 81 (A): CA 51.129 51.129 50.120 1.009 RESID 81 (A): CB 19.200 19.200 20.108 -0.908 RESID 81 (A): H 8.673 8.673 8.413 0.260 RESID 82 (L): N 125.471 125.471 121.740 3.731 RESID 82 (L): HA 4.424 4.424 4.765 -0.341 RESID 82 (L): C 177.436 177.436 176.039 1.397 RESID 82 (L): CA 56.150 56.150 54.573 1.577 RESID 82 (L): CB 43.273 43.273 42.739 0.534 RESID 82 (L): H 8.702 8.702 8.567 0.135 RESID 83 (K): N 123.609 123.609 123.311 0.298 RESID 83 (K): HA 5.005 5.005 5.033 -0.028 RESID 83 (K): C 174.759 174.759 175.325 -0.566 RESID 83 (K): CA 54.785 54.785 54.381 0.404 RESID 83 (K): CB 34.446 34.446 34.298 0.148 RESID 83 (K): H 7.853 7.853 8.559 -0.706 RESID 84 (I): N 125.547 125.547 128.542 -2.995 RESID 84 (I): HA 5.699 5.699 5.570 0.129 RESID 84 (I): C 174.989 174.989 175.625 -0.636 RESID 84 (I): CA 58.419 58.419 59.897 -1.478 RESID 84 (I): CB 40.367 40.367 41.236 -0.869 RESID 84 (I): H 8.719 8.719 8.876 -0.157 RESID 85 (D): N 124.650 124.650 124.603 0.047 RESID 85 (D): HA 5.004 5.004 5.125 -0.121 RESID 85 (D): C 175.302 175.302 174.292 1.010 RESID 85 (D): CA 52.481 52.481 52.277 0.204 RESID 85 (D): CB 45.469 45.469 44.902 0.567 RESID 85 (D): H 8.826 8.826 9.105 -0.279 RESID 86 (H): N 121.936 121.936 120.056 1.880 RESID 86 (H): HA 4.703 4.703 5.023 -0.320 RESID 86 (H): C 175.216 175.216 175.743 -0.527 RESID 86 (H): CA 57.944 57.944 57.480 0.464 RESID 86 (H): CB 31.480 31.480 31.364 0.116 RESID 86 (H): H 8.909 8.909 8.862 0.047 RESID 87 (T): N 116.612 116.612 117.489 -0.877 RESID 87 (T): HA 4.688 4.688 4.690 -0.002 RESID 87 (T): CA 61.030 61.030 60.983 0.047 RESID 87 (T): CB 69.903 69.903 70.625 -0.722 RESID 87 (T): H 8.521 8.521 9.109 -0.588 RESID 88 (F): N 123.233 123.233 122.299 0.934 RESID 88 (F): HA 5.294 5.294 4.728 0.566 RESID 88 (F): C 176.452 176.452 173.373 3.079 RESID 88 (F): CA 55.933 55.933 56.987 -1.054 RESID 88 (F): CB 41.113 41.113 40.941 0.172 RESID 88 (F): H 8.145 8.145 8.216 -0.070 RESID 89 (Y): N 122.872 122.872 123.985 -1.113 RESID 89 (Y): HA 4.074 4.074 4.638 -0.564 RESID 89 (Y): C 173.089 173.089 173.557 -0.468 RESID 89 (Y): CA 57.529 57.529 55.867 1.661 RESID 89 (Y): CB 39.808 39.808 40.032 -0.224 RESID 89 (Y): H 8.242 8.242 7.653 0.589 RESID 90 (R): N 128.867 128.867 121.915 6.952 RESID 90 (R): HA 4.429 4.429 4.101 0.328 RESID 90 (R): CA 51.568 51.568 53.103 -1.536 RESID 90 (R): CB 30.994 30.994 29.591 1.403 RESID 90 (R): H 7.018 7.018 8.402 -1.384 RESID 91 (P): HA 4.190 4.190 4.335 -0.145 RESID 91 (P): C 176.284 176.284 176.305 -0.021 RESID 91 (P): CA 62.489 62.489 62.334 0.154 RESID 91 (P): CB 33.047 33.047 31.748 1.299 RESID 92 (K): N 119.987 119.987 121.870 -1.883 RESID 92 (K): HA 4.682 4.682 4.391 0.291 RESID 92 (K): CA 54.687 54.687 56.042 -1.355 RESID 92 (K): CB 35.059 35.059 33.606 1.453 RESID 92 (K): H 8.672 8.672 8.657 0.015 RESID 93 (R): HA 4.174 4.174 4.139 0.035 RESID 93 (R): C 178.848 178.848 178.220 0.628 RESID 93 (R): CA 59.192 59.192 58.526 0.666 RESID 93 (R): CB 29.796 29.796 29.584 0.212 RESID 94 (S): N 112.252 112.252 116.040 -3.788 RESID 94 (S): HA 4.266 4.266 4.295 -0.029 RESID 94 (S): C 175.827 175.827 175.070 0.757 RESID 94 (S): CA 60.087 60.087 60.953 -0.866 RESID 94 (S): CB 62.266 62.266 62.881 -0.615 RESID 94 (S): H 8.353 8.353 8.479 -0.126 RESID 95 (L): N 122.261 122.261 120.395 1.866 RESID 95 (L): HA 4.665 4.665 4.579 0.086 RESID 95 (L): C 175.444 175.444 177.634 -2.190 RESID 95 (L): CA 54.104 54.104 53.908 0.196 RESID 95 (L): CB 41.912 41.912 40.527 1.385 RESID 95 (L): H 7.229 7.229 8.196 -0.967 RESID 96 (Q): N 118.873 118.873 120.381 -1.508 RESID 96 (Q): HA 4.093 4.093 4.208 -0.115 RESID 96 (Q): C 177.668 177.668 177.579 0.089 RESID 96 (Q): CA 60.710 60.710 58.970 1.740 RESID 96 (Q): CB 28.981 28.981 28.116 0.865 RESID 96 (Q): H 7.390 7.390 7.801 -0.411 RESID 97 (K): N 116.416 116.416 119.084 -2.668 RESID 97 (K): HA 4.117 4.117 4.089 0.028 RESID 97 (K): C 179.237 179.237 179.147 0.090 RESID 97 (K): CA 59.393 59.393 58.123 1.270 RESID 97 (K): CB 31.516 31.516 31.823 -0.307 RESID 97 (K): H 8.595 8.595 8.327 0.268 RESID 98 (Y): N 123.922 123.922 121.887 2.035 RESID 98 (Y): HA 4.137 4.137 4.137 -0.000 RESID 98 (Y): C 177.309 177.309 177.474 -0.165 RESID 98 (Y): CA 62.229 62.229 61.719 0.509 RESID 98 (Y): CB 37.290 37.290 38.362 -1.073 RESID 98 (Y): H 7.558 7.558 8.196 -0.638 RESID 99 (Y): N 118.047 118.047 117.984 0.063 RESID 99 (Y): HA 5.108 5.108 3.879 1.229 RESID 99 (Y): CA 57.898 57.898 61.983 -4.085 RESID 99 (Y): CB 37.222 37.222 38.106 -0.884 RESID 99 (Y): H 8.624 8.624 7.653 0.971 RESID 100 (E): N 118.804 118.804 118.465 0.339 RESID 100 (E): HA 4.066 4.066 3.949 0.117 RESID 100 (E): C 178.595 178.595 178.329 0.266 RESID 100 (E): CA 59.485 59.485 59.371 0.114 RESID 100 (E): CB 29.795 29.795 29.101 0.694 RESID 100 (E): H 8.348 8.348 8.262 0.086 RESID 101 (A): N 123.315 123.315 122.007 1.308 RESID 101 (A): HA 4.295 4.295 4.031 0.264 RESID 101 (A): C 181.438 181.438 179.772 1.666 RESID 101 (A): CA 54.858 54.858 54.833 0.025 RESID 101 (A): CB 18.677 18.677 18.478 0.199 RESID 101 (A): H 7.963 7.963 7.623 0.340 RESID 102 (V): N 120.092 120.092 118.433 1.659 RESID 102 (V): HA 3.777 3.777 3.621 0.156 RESID 102 (V): C 176.958 176.958 178.129 -1.171 RESID 102 (V): CA 67.405 67.405 65.862 1.543 RESID 102 (V): CB 31.836 31.836 31.212 0.624 RESID 102 (V): H 8.321 8.321 7.617 0.704 RESID 103 (K): N 120.226 120.226 118.853 1.373 RESID 103 (K): HA 3.926 3.926 4.049 -0.123 RESID 103 (K): C 178.354 178.354 178.547 -0.193 RESID 103 (K): CA 59.683 59.683 59.272 0.411 RESID 103 (K): CB 32.176 32.176 31.982 0.194 RESID 103 (K): H 8.266 8.266 7.734 0.532 RESID 104 (E): N 116.521 116.521 119.718 -3.197 RESID 104 (E): HA 3.961 3.961 4.022 -0.061 RESID 104 (E): C 178.628 178.628 178.862 -0.234 RESID 104 (E): CA 59.110 59.110 59.580 -0.469 RESID 104 (E): CB 29.725 29.725 29.212 0.513 RESID 104 (E): H 8.027 8.027 8.470 -0.443 RESID 105 (E): N 118.569 118.569 117.926 0.643 RESID 105 (E): HA 3.900 3.900 4.164 -0.264 RESID 105 (E): C 178.399 178.399 178.841 -0.442 RESID 105 (E): CA 58.265 58.265 58.184 0.081 RESID 105 (E): CB 29.773 29.773 29.318 0.455 RESID 105 (E): H 7.225 7.225 7.673 -0.448 RESID 106 (L): N 116.938 116.938 118.690 -1.752 RESID 106 (L): HA 4.033 4.033 4.267 -0.234 RESID 106 (L): C 179.770 179.770 178.919 0.851 RESID 106 (L): CA 56.925 56.925 56.829 0.096 RESID 106 (L): CB 40.285 40.285 42.210 -1.925 RESID 106 (L): H 8.273 8.273 7.267 1.006 RESID 107 (D): N 119.855 119.855 120.680 -0.825 RESID 107 (D): HA 4.548 4.548 4.355 0.193 RESID 107 (D): C 177.891 177.891 177.443 0.448 RESID 107 (D): CA 55.933 55.933 57.600 -1.667 RESID 107 (D): CB 40.714 40.714 40.706 0.008 RESID 107 (D): H 8.286 8.286 8.759 -0.473 RESID 108 (R): N 118.853 118.853 115.625 3.228 RESID 108 (R): HA 4.081 4.081 4.133 -0.052 RESID 108 (R): C 177.325 177.325 177.183 0.142 RESID 108 (R): CA 58.009 58.009 58.165 -0.156 RESID 108 (R): CB 30.404 30.404 30.046 0.358 RESID 108 (R): H 7.406 7.406 7.453 -0.047 RESID 109 (D): N 119.636 119.636 118.883 0.753 RESID 109 (D): HA 4.535 4.535 4.545 -0.010 RESID 109 (D): C 176.758 176.758 177.159 -0.401 RESID 109 (D): CA 55.238 55.238 55.895 -0.657 RESID 109 (D): CB 40.745 40.745 41.560 -0.815 RESID 109 (D): H 7.853 7.853 7.691 0.162 RESID 110 (I): N 119.905 119.905 119.369 0.536 RESID 110 (I): HA 4.104 4.104 3.816 0.288 RESID 110 (I): C 176.642 176.642 176.265 0.377 RESID 110 (I): CA 61.776 61.776 64.224 -2.448 RESID 110 (I): CB 38.454 38.454 38.684 -0.230 RESID 110 (I): H 7.623 7.623 7.221 0.402 RESID 111 (V): N 122.938 122.938 120.249 2.689 RESID 111 (V): HA 4.078 4.078 4.014 0.064 RESID 111 (V): C 176.668 176.668 175.561 1.107 RESID 111 (V): CA 63.037 63.037 62.469 0.568 RESID 111 (V): CB 32.482 32.482 33.207 -0.725 RESID 111 (V): H 8.043 8.043 8.117 -0.074 RESID 112 (S): N 118.345 118.345 123.868 -5.523 RESID 112 (S): HA 4.417 4.417 4.401 0.016 RESID 112 (S): C 174.925 174.925 175.003 -0.078 RESID 112 (S): CA 58.848 58.848 59.572 -0.724 RESID 112 (S): CB 63.551 63.551 63.456 0.095 RESID 112 (S): H 8.210 8.210 8.502 -0.292 RESID 113 (K): N 122.729 122.729 121.448 1.281 RESID 113 (K): HA 4.318 4.318 4.453 -0.135 RESID 113 (K): CA 56.596 56.596 55.802 0.794 RESID 113 (K): CB 32.846 32.846 32.628 0.218 RESID 113 (K): H 8.295 8.295 7.844 0.451 RESID 114 (N): N 119.243 119.243 123.936 -4.693 RESID 114 (N): HA 4.678 4.678 4.562 0.116 RESID 114 (N): CA 53.483 53.483 54.241 -0.758 RESID 114 (N): CB 38.858 38.858 39.018 -0.160 RESID 114 (N): H 8.372 8.372 9.166 -0.794 RESID 115 (N): N 119.155 119.155 116.018 3.137 RESID 115 (N): HA 4.682 4.682 4.642 0.040 RESID 115 (N): C 174.877 174.877 173.580 1.297 RESID 115 (N): CA 53.483 53.483 52.470 1.013 RESID 115 (N): CB 38.858 38.858 39.109 -0.251 RESID 115 (N): H 8.372 8.372 7.917 0.456 RESID 116 (A): N 123.743 123.743 122.387 1.356 RESID 116 (A): HA 4.329 4.329 4.577 -0.248 RESID 116 (A): C 177.574 177.574 177.186 0.388 RESID 116 (A): CA 52.693 52.693 51.488 1.205 RESID 116 (A): CB 19.347 19.347 18.983 0.364 RESID 116 (A): H 8.116 8.116 8.467 -0.351 RESID 117 (E): N 120.161 120.161 123.608 -3.447 RESID 117 (E): HA 4.273 4.273 4.248 0.025 RESID 117 (E): C 175.557 175.557 176.407 -0.850 RESID 117 (E): CA 56.659 56.659 56.429 0.230 RESID 117 (E): CB 30.154 30.154 29.585 0.569 RESID 117 (E): H 8.220 8.220 8.707 -0.487 N HA C CA CB H RESID 3 (M): -4.235 -0.096 1.084 1.355 -2.044 0.786 RESID 4 (G): -2.046 ----- 0.045 0.807 ----- 0.816 RESID 5 (N): -2.067 0.046 0.147 0.377 -0.146 -0.078 RESID 6 (E): 1.128 0.140 0.130 -0.501 0.322 0.584 RESID 7 (Y): 2.249 -0.134 -0.278 1.536 -0.083 0.191 RESID 8 (K): -2.490 0.118 -0.873 -1.450 0.587 -0.799 RESID 9 (D): 4.154 0.004 1.009 1.440 0.660 0.006 RESID 10 (N): 2.345 0.078 ----- -0.322 -0.507 0.695 RESID 11 (A): ----- -0.053 ----- 1.512 -1.063 ----- RESID 12 (Y): -1.247 -0.204 2.416 -1.312 2.136 0.267 RESID 13 (I): -4.807 0.032 -0.037 0.931 -1.357 -0.073 RESID 14 (Y): -2.838 -0.368 -0.973 -1.114 0.256 0.128 RESID 15 (I): -0.280 -0.841 -0.956 -0.004 0.105 -0.093 RESID 16 (G): 0.486 ----- 0.162 0.091 ----- 0.720 RESID 17 (N): -0.832 0.165 1.105 -0.645 0.190 0.084 RESID 18 (L): -3.925 -0.385 1.958 -0.079 -1.156 0.568 RESID 19 (N): 2.196 -0.167 2.018 0.435 -0.561 0.158 RESID 20 (R): 9.392 -0.212 -1.099 0.183 -0.535 0.287 RESID 21 (E): 1.512 0.091 1.063 0.422 1.778 0.651 RESID 22 (L): -7.018 0.040 2.235 1.256 0.465 0.042 RESID 23 (T): -5.163 -0.235 -0.059 0.457 1.350 0.398 RESID 24 (E): -0.324 -0.265 -0.017 2.946 -1.990 0.972 RESID 25 (G): -0.822 ----- -0.311 1.108 ----- -0.133 RESID 26 (D): 0.422 0.076 -0.237 0.700 0.837 0.453 RESID 27 (I): -1.857 -0.135 0.208 0.815 -0.124 0.338 RESID 28 (L): -1.512 -0.006 0.381 -0.076 0.777 0.335 RESID 29 (T): 7.213 0.050 -0.870 0.215 -0.096 0.985 RESID 30 (V): -3.144 0.105 1.915 -0.524 1.117 0.116 RESID 31 (F): -5.301 -0.587 2.207 2.328 -0.994 0.008 RESID 32 (S): 5.220 0.928 -2.204 1.003 1.049 -0.098 RESID 33 (E): 0.425 -1.905 -3.426 1.331 -2.026 -0.517 RESID 34 (Y): -8.581 -0.466 -2.620 -0.535 -0.531 -1.269 RESID 35 (G): -2.143 ----- -1.548 -0.603 ----- 0.317 RESID 36 (V): -0.277 0.143 ----- 0.114 -0.077 -0.178 RESID 37 (P): ----- 0.146 ----- -0.208 0.808 ----- RESID 38 (V): -8.253 0.698 ----- -4.238 0.170 0.881 RESID 39 (D): 1.761 -0.113 0.713 1.954 -0.464 -0.286 RESID 40 (V): -2.042 -0.080 -2.915 0.761 -0.615 -0.857 RESID 41 (I): 3.673 0.175 2.571 2.252 1.726 0.083 RESID 42 (L): 1.560 -0.305 -0.590 0.209 -0.262 -0.220 RESID 43 (S): 0.994 -0.647 0.608 1.704 0.033 -0.590 RESID 44 (R): 2.611 -0.151 -0.051 0.599 1.120 0.417 RESID 45 (D): 1.646 -0.158 0.607 -0.013 0.923 0.067 RESID 46 (E): 0.180 -0.052 -1.029 0.565 -0.162 0.274 RESID 47 (N): -1.086 0.202 -0.308 0.082 0.403 0.580 RESID 48 (T): -5.608 0.039 0.722 -1.277 1.221 -0.328 RESID 49 (G): 2.459 ----- 0.168 0.286 ----- 0.856 RESID 50 (E): 1.076 -0.167 0.307 1.888 0.758 -0.176 RESID 51 (S): -3.005 0.146 1.659 -0.690 1.181 0.143 RESID 52 (Q): -0.574 0.128 1.261 -0.965 -0.020 0.542 RESID 53 (G): -1.684 ----- -0.945 1.559 ----- 1.213 RESID 54 (F): -5.985 0.078 -1.694 -0.414 -2.163 -0.315 RESID 55 (A): 0.567 0.204 -1.361 -1.263 3.007 0.254 RESID 56 (Y): -1.126 -0.221 0.886 -0.919 -0.641 0.062 RESID 57 (L): 1.396 -0.734 -1.905 0.873 0.214 -0.305 RESID 58 (K): 6.633 -0.413 0.968 -0.346 0.753 -0.871 RESID 59 (Y): 2.340 0.376 ----- 0.939 1.276 0.933 RESID 60 (E): -7.296 -0.478 0.088 2.549 2.876 0.818 RESID 61 (D): -7.619 0.151 0.828 -3.861 1.538 -0.002 RESID 62 (Q): -0.790 0.147 1.301 -0.268 -0.969 0.096 RESID 63 (R): 2.769 -0.361 0.334 -0.504 ----- 0.973 RESID 64 (S): 1.676 -0.548 -0.481 3.067 ----- 0.094 RESID 65 (T): -8.772 -0.363 -0.827 -1.096 -0.352 0.210 RESID 66 (I): 0.982 -0.228 -0.751 -0.963 0.733 -1.160 RESID 67 (L): -6.624 -0.058 1.525 -0.161 0.465 -1.007 RESID 68 (A): 0.200 0.299 -0.335 1.006 1.074 0.785 RESID 69 (V): 0.890 -0.310 0.887 0.400 0.882 0.605 RESID 70 (D): -0.292 -0.408 1.058 0.549 -0.948 0.231 RESID 71 (N): -6.565 0.195 0.412 1.020 1.640 -0.074 RESID 72 (L): -1.080 0.280 1.352 -0.123 -0.883 0.292 RESID 73 (N): 0.103 -0.194 0.483 1.442 0.962 -0.978 RESID 74 (G): 1.336 ----- -1.132 0.913 ----- 0.503 RESID 75 (F): 0.707 -0.168 0.027 0.711 1.005 0.044 RESID 76 (K): -1.642 -0.194 -0.380 0.726 1.099 -0.305 RESID 77 (I): -7.393 0.094 1.611 -0.480 0.134 -1.057 RESID 78 (G): 3.854 ----- 0.802 1.987 ----- 1.142 RESID 79 (G): -0.500 ----- -0.847 0.177 ----- 0.515 RESID 80 (R): -1.737 0.056 0.530 0.378 0.809 -0.474 RESID 81 (A): 1.182 -1.084 -0.460 1.009 -0.908 0.260 RESID 82 (L): 3.731 -0.341 1.397 1.577 0.534 0.135 RESID 83 (K): 0.298 -0.028 -0.566 0.404 0.148 -0.706 RESID 84 (I): -2.995 0.129 -0.636 -1.478 -0.869 -0.157 RESID 85 (D): 0.047 -0.121 1.010 0.204 0.567 -0.279 RESID 86 (H): 1.880 -0.320 -0.527 0.464 0.116 0.047 RESID 87 (T): -0.877 -0.002 ----- 0.047 -0.722 -0.588 RESID 88 (F): 0.934 0.566 3.079 -1.054 0.172 -0.070 RESID 89 (Y): -1.113 -0.564 -0.468 1.661 -0.224 0.589 RESID 90 (R): 6.952 0.328 ----- -1.536 1.403 -1.384 RESID 91 (P): ----- -0.145 -0.021 0.154 1.299 ----- RESID 92 (K): -1.883 0.291 ----- -1.355 1.453 0.015 RESID 93 (R): ----- 0.035 0.628 0.666 0.212 ----- RESID 94 (S): -3.788 -0.029 0.757 -0.866 -0.615 -0.126 RESID 95 (L): 1.866 0.086 -2.190 0.196 1.385 -0.967 RESID 96 (Q): -1.508 -0.115 0.089 1.740 0.865 -0.411 RESID 97 (K): -2.668 0.028 0.090 1.270 -0.307 0.268 RESID 98 (Y): 2.035 -0.000 -0.165 0.509 -1.073 -0.638 RESID 99 (Y): 0.063 1.229 ----- -4.085 -0.884 0.971 RESID 100 (E): 0.339 0.117 0.266 0.114 0.694 0.086 RESID 101 (A): 1.308 0.264 1.666 0.025 0.199 0.340 RESID 102 (V): 1.659 0.156 -1.171 1.543 0.624 0.704 RESID 103 (K): 1.373 -0.123 -0.193 0.411 0.194 0.532 RESID 104 (E): -3.197 -0.061 -0.234 -0.469 0.513 -0.443 RESID 105 (E): 0.643 -0.264 -0.442 0.081 0.455 -0.448 RESID 106 (L): -1.752 -0.234 0.851 0.096 -1.925 1.006 RESID 107 (D): -0.825 0.193 0.448 -1.667 0.008 -0.473 RESID 108 (R): 3.228 -0.052 0.142 -0.156 0.358 -0.047 RESID 109 (D): 0.753 -0.010 -0.401 -0.657 -0.815 0.162 RESID 110 (I): 0.536 0.288 0.377 -2.448 -0.230 0.402 RESID 111 (V): 2.689 0.064 1.107 0.568 -0.725 -0.074 RESID 112 (S): -5.523 0.016 -0.078 -0.724 0.095 -0.292 RESID 113 (K): 1.281 -0.135 ----- 0.794 0.218 0.451 RESID 114 (N): -4.693 0.116 ----- -0.758 -0.160 -0.794 RESID 115 (N): 3.137 0.040 1.297 1.013 -0.251 0.456 RESID 116 (A): 1.356 -0.248 0.388 1.205 0.364 -0.351 RESID 117 (E): -3.447 0.025 -0.850 0.230 0.569 -0.487 DATA CS_STAT_INFO N RMS: 3.456 ppm Count: 111 Average Difference: 0.553 +/- 3.426 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 125 Average Difference: 0.035 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.181 ppm Count: 104 Average Difference: -0.151 +/- 1.177 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 116 Average Difference: -0.215 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 0.998 ppm Count: 105 Average Difference: -0.206 +/- 0.981 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 111 Average Difference: -0.072 +/- 0.563 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.492 -0.152 RESID 2 (A): C 177.830 177.830 176.630 1.200 RESID 2 (A): CA 52.693 52.693 52.177 0.516 RESID 2 (A): CB 19.359 19.359 18.952 0.407 RESID 3 (M): N 119.580 119.580 122.752 -3.172 RESID 3 (M): HA 4.482 4.482 5.152 -0.670 RESID 3 (M): C 176.714 176.714 177.259 -0.545 RESID 3 (M): CA 55.590 55.590 54.517 1.073 RESID 3 (M): CB 32.922 32.922 35.312 -2.390 RESID 3 (M): H 8.451 8.451 8.075 0.376 RESID 4 (G): N 109.951 109.951 110.390 -0.439 RESID 4 (G): C 174.082 174.082 175.119 -1.037 RESID 4 (G): CA 45.466 45.466 45.167 0.299 RESID 4 (G): H 8.400 8.400 9.419 -1.019 RESID 5 (N): N 118.667 118.667 116.975 1.692 RESID 5 (N): HA 4.684 4.684 4.630 0.054 RESID 5 (N): C 175.489 175.489 175.617 -0.128 RESID 5 (N): CA 53.501 53.501 54.247 -0.746 RESID 5 (N): CB 38.966 38.966 37.435 1.531 RESID 5 (N): H 8.378 8.378 8.549 -0.171 RESID 6 (E): N 120.908 120.908 118.802 2.106 RESID 6 (E): HA 4.166 4.166 4.208 -0.042 RESID 6 (E): C 176.336 176.336 176.148 0.188 RESID 6 (E): CA 57.269 57.269 57.269 -0.000 RESID 6 (E): CB 29.736 29.736 30.158 -0.422 RESID 6 (E): H 8.620 8.620 8.302 0.318 RESID 7 (Y): N 120.339 120.339 120.932 -0.593 RESID 7 (Y): HA 4.500 4.500 4.633 -0.133 RESID 7 (Y): C 175.808 175.808 174.505 1.303 RESID 7 (Y): CA 58.151 58.151 56.846 1.306 RESID 7 (Y): CB 38.194 38.194 38.997 -0.803 RESID 7 (Y): H 8.045 8.045 7.616 0.429 RESID 8 (K): N 121.700 121.700 125.747 -4.047 RESID 8 (K): HA 4.150 4.150 3.450 0.700 RESID 8 (K): C 175.868 175.868 176.819 -0.951 RESID 8 (K): CA 56.562 56.562 57.436 -0.874 RESID 8 (K): CB 33.158 33.158 32.122 1.036 RESID 8 (K): H 7.829 7.829 8.269 -0.440 RESID 9 (D): N 119.811 119.811 117.951 1.860 RESID 9 (D): HA 4.638 4.638 4.220 0.418 RESID 9 (D): C 175.972 175.972 176.138 -0.166 RESID 9 (D): CA 54.624 54.624 55.678 -1.054 RESID 9 (D): CB 41.539 41.539 40.295 1.244 RESID 9 (D): H 8.137 8.137 7.883 0.254 RESID 10 (N): N 119.794 119.794 119.569 0.225 RESID 10 (N): HA 4.972 4.972 4.910 0.062 RESID 10 (N): CA 52.845 52.845 52.903 -0.058 RESID 10 (N): CB 38.759 38.759 38.149 0.610 RESID 10 (N): H 8.292 8.292 7.477 0.815 RESID 11 (A): HA 4.603 4.603 4.443 0.160 RESID 11 (A): CA 53.249 53.249 53.192 0.057 RESID 11 (A): CB 19.188 19.188 19.753 -0.565 RESID 12 (Y): N 118.889 118.889 119.509 -0.620 RESID 12 (Y): HA 5.144 5.144 5.162 -0.018 RESID 12 (Y): C 177.773 177.773 175.629 2.144 RESID 12 (Y): CA 57.183 57.183 58.678 -1.495 RESID 12 (Y): CB 42.582 42.582 39.361 3.220 RESID 12 (Y): H 8.057 8.057 7.895 0.162 RESID 13 (I): N 112.765 112.765 119.850 -7.085 RESID 13 (I): HA 5.154 5.154 5.347 -0.193 RESID 13 (I): C 174.312 174.312 174.750 -0.438 RESID 13 (I): CA 60.036 60.036 59.158 0.878 RESID 13 (I): CB 39.896 39.896 40.373 -0.477 RESID 13 (I): H 9.310 9.310 9.351 -0.041 RESID 14 (Y): N 124.417 124.417 128.592 -4.175 RESID 14 (Y): HA 4.707 4.707 4.805 -0.098 RESID 14 (Y): C 173.058 173.058 173.758 -0.700 RESID 14 (Y): CA 56.212 56.212 57.460 -1.248 RESID 14 (Y): CB 40.219 40.219 39.672 0.547 RESID 14 (Y): H 9.252 9.252 9.084 0.168 RESID 15 (I): N 127.660 127.660 127.886 -0.226 RESID 15 (I): HA 4.265 4.265 4.978 -0.713 RESID 15 (I): C 173.705 173.705 174.454 -0.749 RESID 15 (I): CA 59.486 59.486 59.497 -0.011 RESID 15 (I): CB 40.002 40.002 39.264 0.738 RESID 15 (I): H 8.558 8.558 8.569 -0.011 RESID 16 (G): N 112.792 112.792 112.337 0.455 RESID 16 (G): C 173.110 173.110 172.965 0.145 RESID 16 (G): CA 43.249 43.249 42.946 0.303 RESID 16 (G): H 9.516 9.516 8.831 0.685 RESID 17 (N): N 115.139 115.139 116.177 -1.038 RESID 17 (N): HA 4.396 4.396 4.173 0.223 RESID 17 (N): C 174.854 174.854 173.858 0.996 RESID 17 (N): CA 53.236 53.236 53.563 -0.327 RESID 17 (N): CB 37.933 37.933 37.692 0.241 RESID 17 (N): H 8.511 8.511 8.297 0.214 RESID 18 (L): N 114.660 114.660 119.110 -4.450 RESID 18 (L): HA 4.036 4.036 4.422 -0.386 RESID 18 (L): C 178.161 178.161 176.099 2.062 RESID 18 (L): CA 53.884 53.884 53.656 0.228 RESID 18 (L): CB 42.562 42.562 43.920 -1.358 RESID 18 (L): H 7.839 7.839 7.839 -0.000 RESID 19 (N): N 122.707 122.707 118.722 3.985 RESID 19 (N): HA 4.363 4.363 4.607 -0.244 RESID 19 (N): C 178.037 178.037 176.766 1.271 RESID 19 (N): CA 54.604 54.604 52.640 1.964 RESID 19 (N): CB 38.812 38.812 40.335 -1.523 RESID 19 (N): H 8.779 8.779 8.697 0.082 RESID 20 (R): N 128.724 128.724 126.115 2.609 RESID 20 (R): HA 3.853 3.853 3.960 -0.107 RESID 20 (R): C 175.612 175.612 177.486 -1.874 RESID 20 (R): CA 58.774 58.774 58.690 0.084 RESID 20 (R): CB 29.684 29.684 30.060 -0.376 RESID 20 (R): H 8.954 8.954 8.783 0.171 RESID 21 (E): N 117.609 117.609 118.137 -0.528 RESID 21 (E): HA 4.273 4.273 4.188 0.085 RESID 21 (E): C 177.285 177.285 177.109 0.176 RESID 21 (E): CA 56.782 56.782 57.516 -0.734 RESID 21 (E): CB 30.498 30.498 29.742 0.756 RESID 21 (E): H 9.092 9.092 8.177 0.915 RESID 22 (L): N 116.169 116.169 121.775 -5.606 RESID 22 (L): HA 4.556 4.556 4.350 0.206 RESID 22 (L): C 178.328 178.328 176.166 2.162 RESID 22 (L): CA 55.656 55.656 54.996 0.660 RESID 22 (L): CB 42.226 42.226 41.481 0.745 RESID 22 (L): H 7.208 7.208 7.711 -0.503 RESID 23 (T): N 113.733 113.733 117.436 -3.703 RESID 23 (T): HA 4.349 4.349 4.633 -0.284 RESID 23 (T): C 175.225 175.225 175.480 -0.255 RESID 23 (T): CA 59.960 59.960 59.418 0.542 RESID 23 (T): CB 72.172 72.172 71.115 1.057 RESID 23 (T): H 8.732 8.732 8.071 0.661 RESID 24 (E): N 119.838 119.838 122.825 -2.987 RESID 24 (E): HA 3.657 3.657 3.892 -0.235 RESID 24 (E): C 178.983 178.983 178.715 0.268 RESID 24 (E): CA 63.571 63.571 60.322 3.249 RESID 24 (E): CB 27.346 27.346 29.440 -2.094 RESID 24 (E): H 9.761 9.761 9.053 0.708 RESID 25 (G): N 104.462 104.462 105.885 -1.423 RESID 25 (G): C 175.139 175.139 175.613 -0.474 RESID 25 (G): CA 47.605 47.605 46.484 1.121 RESID 25 (G): H 8.486 8.486 8.578 -0.092 RESID 26 (D): N 123.296 123.296 122.993 0.303 RESID 26 (D): HA 4.570 4.570 4.453 0.117 RESID 26 (D): C 178.135 178.135 178.328 -0.193 RESID 26 (D): CA 57.812 57.812 57.400 0.412 RESID 26 (D): CB 41.885 41.885 40.979 0.906 RESID 26 (D): H 7.960 7.960 7.836 0.124 RESID 27 (I): N 118.853 118.853 120.832 -1.979 RESID 27 (I): HA 3.607 3.607 3.770 -0.163 RESID 27 (I): C 178.424 178.424 177.932 0.492 RESID 27 (I): CA 65.741 65.741 64.916 0.825 RESID 27 (I): CB 37.712 37.712 37.684 0.028 RESID 27 (I): H 8.159 8.159 7.629 0.530 RESID 28 (L): N 118.549 118.549 119.747 -1.198 RESID 28 (L): HA 3.904 3.904 3.865 0.039 RESID 28 (L): C 180.057 180.057 179.545 0.512 RESID 28 (L): CA 58.531 58.531 58.725 -0.195 RESID 28 (L): CB 41.945 41.945 41.070 0.875 RESID 28 (L): H 8.414 8.414 8.442 -0.028 RESID 29 (T): N 122.156 122.156 114.193 7.963 RESID 29 (T): HA 4.032 4.032 3.894 0.138 RESID 29 (T): C 175.113 175.113 175.886 -0.773 RESID 29 (T): CA 66.754 66.754 66.056 0.698 RESID 29 (T): CB 68.490 68.490 68.796 -0.306 RESID 29 (T): H 8.715 8.715 7.935 0.780 RESID 30 (V): N 116.487 116.487 119.325 -2.838 RESID 30 (V): HA 3.831 3.831 3.730 0.101 RESID 30 (V): C 179.968 179.968 177.776 2.192 RESID 30 (V): CA 65.515 65.515 65.571 -0.056 RESID 30 (V): CB 33.044 33.044 32.141 0.903 RESID 30 (V): H 7.713 7.713 7.615 0.098 RESID 31 (F): N 113.658 113.658 119.129 -5.471 RESID 31 (F): HA 3.867 3.867 4.287 -0.420 RESID 31 (F): C 179.577 179.577 177.063 2.514 RESID 31 (F): CA 62.403 62.403 60.031 2.373 RESID 31 (F): CB 37.313 37.313 37.903 -0.590 RESID 31 (F): H 8.876 8.876 9.081 -0.205 RESID 32 (S): N 118.635 118.635 114.244 4.391 RESID 32 (S): HA 5.381 5.381 4.564 0.817 RESID 32 (S): C 172.662 172.662 174.873 -2.211 RESID 32 (S): CA 61.338 61.338 59.982 1.356 RESID 32 (S): CB 63.875 63.875 62.954 0.921 RESID 32 (S): H 8.106 8.106 7.950 0.156 RESID 33 (E): N 121.234 121.234 121.107 0.127 RESID 33 (E): HA 2.157 2.157 3.982 -1.825 RESID 33 (E): C 174.223 174.223 178.114 -3.891 RESID 33 (E): CA 59.640 59.640 58.845 0.795 RESID 33 (E): CB 27.831 27.831 29.601 -1.770 RESID 33 (E): H 6.964 6.964 7.442 -0.478 RESID 34 (Y): N 107.930 107.930 115.017 -7.087 RESID 34 (Y): HA 4.153 4.153 4.795 -0.642 RESID 34 (Y): C 173.208 173.208 176.210 -3.002 RESID 34 (Y): CA 57.329 57.329 57.609 -0.280 RESID 34 (Y): CB 38.878 38.878 39.508 -0.630 RESID 34 (Y): H 6.229 6.229 7.320 -1.091 RESID 35 (G): N 103.542 103.542 106.432 -2.890 RESID 35 (G): C 170.379 170.379 171.572 -1.193 RESID 35 (G): CA 44.679 44.679 44.577 0.102 RESID 35 (G): H 7.257 7.257 6.734 0.523 RESID 36 (V): N 120.446 120.446 120.861 -0.415 RESID 36 (V): HA 4.504 4.504 4.214 0.290 RESID 36 (V): CA 59.715 59.715 59.657 0.058 RESID 36 (V): CB 34.031 34.031 32.828 1.203 RESID 36 (V): H 8.438 8.438 8.221 0.217 RESID 37 (P): HA 4.703 4.703 4.512 0.191 RESID 37 (P): CA 62.374 62.374 62.819 -0.445 RESID 37 (P): CB 32.071 32.071 32.213 -0.142 RESID 38 (V): N 113.929 113.929 119.817 -5.888 RESID 38 (V): HA 4.482 4.482 4.176 0.306 RESID 38 (V): CA 60.454 60.454 63.266 -2.812 RESID 38 (V): CB 32.504 32.504 33.064 -0.560 RESID 38 (V): H 8.966 8.966 7.942 1.024 RESID 39 (D): N 118.213 118.213 118.667 -0.454 RESID 39 (D): HA 4.675 4.675 5.015 -0.340 RESID 39 (D): C 174.637 174.637 174.257 0.380 RESID 39 (D): CA 54.688 54.688 53.575 1.113 RESID 39 (D): CB 43.807 43.807 44.178 -0.372 RESID 39 (D): H 7.500 7.500 7.908 -0.408 RESID 40 (V): N 121.576 121.576 123.424 -1.848 RESID 40 (V): HA 4.991 4.991 5.122 -0.131 RESID 40 (V): C 170.562 170.562 173.734 -3.172 RESID 40 (V): CA 60.358 60.358 60.113 0.245 RESID 40 (V): CB 34.219 34.219 34.808 -0.589 RESID 40 (V): H 7.657 7.657 8.700 -1.043 RESID 41 (I): N 125.384 125.384 122.309 3.075 RESID 41 (I): HA 4.818 4.818 4.772 0.046 RESID 41 (I): C 175.425 175.425 173.093 2.332 RESID 41 (I): CA 61.490 61.490 58.817 2.673 RESID 41 (I): CB 42.556 42.556 41.251 1.305 RESID 41 (I): H 8.901 8.901 8.997 -0.096 RESID 42 (L): N 128.888 128.888 125.735 3.153 RESID 42 (L): HA 4.461 4.461 4.697 -0.236 RESID 42 (L): C 174.934 174.934 175.723 -0.789 RESID 42 (L): CA 53.377 53.377 53.247 0.130 RESID 42 (L): CB 43.539 43.539 44.146 -0.607 RESID 42 (L): H 8.344 8.344 8.821 -0.477 RESID 43 (S): N 122.818 122.818 119.865 2.953 RESID 43 (S): HA 3.876 3.876 4.660 -0.784 RESID 43 (S): C 173.869 173.869 173.005 0.864 RESID 43 (S): CA 59.688 59.688 57.744 1.944 RESID 43 (S): CB 62.673 62.673 63.237 -0.564 RESID 43 (S): H 8.362 8.362 9.110 -0.748 RESID 44 (R): N 128.045 128.045 125.849 2.196 RESID 44 (R): HA 4.829 4.829 5.060 -0.231 RESID 44 (R): C 175.031 175.031 174.587 0.444 RESID 44 (R): CA 54.062 54.062 53.031 1.031 RESID 44 (R): CB 34.298 34.298 32.867 1.431 RESID 44 (R): H 8.079 8.079 7.754 0.325 RESID 45 (D): N 123.491 123.491 121.113 2.378 RESID 45 (D): HA 4.237 4.237 4.544 -0.307 RESID 45 (D): C 177.487 177.487 177.295 0.192 RESID 45 (D): CA 54.917 54.917 54.197 0.720 RESID 45 (D): CB 43.611 43.611 42.963 0.648 RESID 45 (D): H 8.663 8.663 8.442 0.221 RESID 46 (E): N 125.446 125.446 126.577 -1.131 RESID 46 (E): HA 3.907 3.907 4.028 -0.121 RESID 46 (E): C 175.655 175.655 176.923 -1.268 RESID 46 (E): CA 58.873 58.873 58.597 0.276 RESID 46 (E): CB 29.654 29.654 29.818 -0.164 RESID 46 (E): H 9.007 9.007 8.829 0.178 RESID 47 (N): N 115.343 115.343 116.474 -1.131 RESID 47 (N): HA 4.884 4.884 4.687 0.197 RESID 47 (N): C 176.665 176.665 176.950 -0.285 RESID 47 (N): CA 54.939 54.939 55.270 -0.332 RESID 47 (N): CB 40.230 40.230 39.377 0.853 RESID 47 (N): H 8.947 8.947 8.649 0.298 RESID 48 (T): N 107.604 107.604 112.231 -4.627 RESID 48 (T): HA 4.468 4.468 4.505 -0.037 RESID 48 (T): C 176.465 176.465 175.198 1.267 RESID 48 (T): CA 61.555 61.555 61.840 -0.285 RESID 48 (T): CB 71.342 71.342 70.039 1.303 RESID 48 (T): H 8.450 8.450 8.053 0.397 RESID 49 (G): N 111.809 111.809 111.171 0.638 RESID 49 (G): C 173.193 173.193 173.636 -0.443 RESID 49 (G): CA 45.723 45.723 45.812 -0.089 RESID 49 (G): H 8.632 8.632 7.898 0.734 RESID 50 (E): N 120.089 120.089 117.772 2.317 RESID 50 (E): HA 4.133 4.133 4.444 -0.311 RESID 50 (E): C 176.586 176.586 175.816 0.770 RESID 50 (E): CA 56.532 56.532 54.383 2.149 RESID 50 (E): CB 31.084 31.084 30.731 0.353 RESID 50 (E): H 7.825 7.825 7.610 0.215 RESID 51 (S): N 115.686 115.686 118.656 -2.970 RESID 51 (S): HA 4.273 4.273 4.299 -0.026 RESID 51 (S): C 176.516 176.516 175.128 1.388 RESID 51 (S): CA 58.415 58.415 58.747 -0.332 RESID 51 (S): CB 64.668 64.668 63.514 1.154 RESID 51 (S): H 8.871 8.871 8.913 -0.042 RESID 52 (Q): N 123.284 123.284 126.843 -3.559 RESID 52 (Q): HA 4.491 4.491 4.507 -0.016 RESID 52 (Q): C 177.471 177.471 176.722 0.749 RESID 52 (Q): CA 55.147 55.147 55.125 0.022 RESID 52 (Q): CB 29.880 29.880 29.884 -0.004 RESID 52 (Q): H 9.103 9.103 8.960 0.143 RESID 53 (G): N 105.865 105.865 107.960 -2.095 RESID 53 (G): C 172.010 172.010 172.755 -0.745 RESID 53 (G): CA 46.645 46.645 45.265 1.380 RESID 53 (G): H 8.888 8.888 7.764 1.124 RESID 54 (F): N 112.097 112.097 117.679 -5.582 RESID 54 (F): HA 5.346 5.346 5.164 0.182 RESID 54 (F): C 171.548 171.548 173.195 -1.647 RESID 54 (F): CA 55.671 55.671 56.330 -0.658 RESID 54 (F): CB 40.680 40.680 43.244 -2.564 RESID 54 (F): H 6.879 6.879 7.271 -0.392 RESID 55 (A): N 122.332 122.332 120.554 1.778 RESID 55 (A): HA 5.123 5.123 4.987 0.136 RESID 55 (A): C 173.074 173.074 174.401 -1.327 RESID 55 (A): CA 49.529 49.529 51.142 -1.613 RESID 55 (A): CB 25.739 25.739 22.605 3.134 RESID 55 (A): H 9.051 9.051 8.870 0.181 RESID 56 (Y): N 115.022 115.022 116.023 -1.001 RESID 56 (Y): HA 5.674 5.674 5.884 -0.210 RESID 56 (Y): C 175.292 175.292 174.272 1.020 RESID 56 (Y): CA 55.581 55.581 56.829 -1.248 RESID 56 (Y): CB 42.347 42.347 43.364 -1.017 RESID 56 (Y): H 9.007 9.007 9.163 -0.156 RESID 57 (L): N 122.695 122.695 121.089 1.606 RESID 57 (L): HA 4.759 4.759 5.588 -0.829 RESID 57 (L): C 172.173 172.173 174.165 -1.992 RESID 57 (L): CA 54.816 54.816 53.937 0.879 RESID 57 (L): CB 46.906 46.906 46.753 0.153 RESID 57 (L): H 8.648 8.648 8.954 -0.306 RESID 58 (K): N 125.954 125.954 118.378 7.576 RESID 58 (K): HA 4.465 4.465 4.868 -0.403 RESID 58 (K): C 174.900 174.900 174.175 0.725 RESID 58 (K): CA 54.623 54.623 55.118 -0.495 RESID 58 (K): CB 36.546 36.546 35.582 0.964 RESID 58 (K): H 7.948 7.948 8.876 -0.928 RESID 59 (Y): N 126.396 126.396 125.432 0.964 RESID 59 (Y): HA 5.100 5.100 4.661 0.439 RESID 59 (Y): CA 57.974 57.974 57.724 0.250 RESID 59 (Y): CB 42.498 42.498 40.779 1.720 RESID 59 (Y): H 9.007 9.007 7.956 1.051 RESID 60 (E): N 120.848 120.848 119.684 1.164 RESID 60 (E): HA 3.873 3.873 3.889 -0.016 RESID 60 (E): C 175.081 175.081 175.875 -0.794 RESID 60 (E): CA 59.053 59.053 58.506 0.547 RESID 60 (E): CB 30.867 30.867 29.732 1.135 RESID 60 (E): H 8.973 8.973 7.951 1.022 RESID 61 (D): N 117.604 117.604 117.127 0.477 RESID 61 (D): HA 4.866 4.866 4.714 0.152 RESID 61 (D): C 176.598 176.598 176.778 -0.180 RESID 61 (D): CA 51.112 51.112 53.978 -2.866 RESID 61 (D): CB 43.424 43.424 42.145 1.279 RESID 61 (D): H 8.017 8.017 7.523 0.494 RESID 62 (Q): N 126.427 126.427 126.633 -0.206 RESID 62 (Q): HA 4.270 4.270 4.159 0.111 RESID 62 (Q): C 178.514 178.514 177.558 0.956 RESID 62 (Q): CA 58.505 58.505 58.938 -0.433 RESID 62 (Q): CB 27.973 27.973 28.885 -0.912 RESID 62 (Q): H 9.007 9.007 9.011 -0.004 RESID 63 (R): N 121.369 121.369 119.183 2.186 RESID 63 (R): HA 3.720 3.720 4.153 -0.433 RESID 63 (R): C 178.566 178.566 178.796 -0.230 RESID 63 (R): CA 59.082 59.082 59.029 0.053 RESID 63 (R): H 9.013 9.013 7.944 1.069 RESID 64 (S): N 115.216 115.216 115.128 0.088 RESID 64 (S): HA 3.746 3.746 4.244 -0.498 RESID 64 (S): C 175.695 175.695 176.172 -0.477 RESID 64 (S): CA 63.651 63.651 61.400 2.251 RESID 64 (S): H 8.207 8.207 8.461 -0.254 RESID 65 (T): N 111.402 111.402 119.901 -8.499 RESID 65 (T): HA 3.785 3.785 4.087 -0.302 RESID 65 (T): C 175.556 175.556 176.482 -0.926 RESID 65 (T): CA 66.178 66.178 67.290 -1.112 RESID 65 (T): CB 68.414 68.414 68.819 -0.405 RESID 65 (T): H 7.640 7.640 7.489 0.151 RESID 66 (I): N 122.905 122.905 121.740 1.165 RESID 66 (I): HA 3.702 3.702 3.903 -0.201 RESID 66 (I): C 177.292 177.292 177.979 -0.687 RESID 66 (I): CA 64.254 64.254 65.053 -0.799 RESID 66 (I): CB 38.399 38.399 37.798 0.601 RESID 66 (I): H 6.702 6.702 7.807 -1.105 RESID 67 (L): N 114.425 114.425 120.591 -6.166 RESID 67 (L): HA 3.730 3.730 3.898 -0.168 RESID 67 (L): C 179.641 179.641 177.916 1.725 RESID 67 (L): CA 57.587 57.587 57.390 0.197 RESID 67 (L): CB 41.682 41.682 41.122 0.560 RESID 67 (L): H 6.975 6.975 7.702 -0.727 RESID 68 (A): N 120.639 120.639 121.642 -1.003 RESID 68 (A): HA 3.435 3.435 3.644 -0.209 RESID 68 (A): C 179.087 179.087 179.717 -0.630 RESID 68 (A): CA 55.736 55.736 55.053 0.683 RESID 68 (A): CB 19.013 19.013 17.933 1.080 RESID 68 (A): H 8.225 8.225 7.382 0.843 RESID 69 (V): N 118.866 118.866 116.590 2.276 RESID 69 (V): HA 3.239 3.239 3.709 -0.470 RESID 69 (V): C 178.798 178.798 177.542 1.256 RESID 69 (V): CA 67.025 67.025 66.322 0.703 RESID 69 (V): CB 31.837 31.837 31.482 0.355 RESID 69 (V): H 8.162 8.162 7.431 0.731 RESID 70 (D): N 117.230 117.230 117.240 -0.010 RESID 70 (D): HA 4.054 4.054 4.491 -0.437 RESID 70 (D): C 178.297 178.297 176.972 1.325 RESID 70 (D): CA 57.269 57.269 56.596 0.673 RESID 70 (D): CB 39.622 39.622 41.622 -2.000 RESID 70 (D): H 8.262 8.262 7.784 0.478 RESID 71 (N): N 111.214 111.214 115.830 -4.616 RESID 71 (N): HA 4.863 4.863 4.658 0.205 RESID 71 (N): C 176.614 176.614 177.049 -0.435 RESID 71 (N): CA 55.601 55.601 54.934 0.667 RESID 71 (N): CB 41.600 41.600 39.573 2.027 RESID 71 (N): H 7.541 7.541 7.997 -0.456 RESID 72 (L): N 116.127 116.127 119.345 -3.218 RESID 72 (L): HA 4.649 4.649 4.162 0.487 RESID 72 (L): C 177.465 177.465 176.396 1.069 RESID 72 (L): CA 54.351 54.351 55.385 -1.034 RESID 72 (L): CB 42.548 42.548 41.992 0.556 RESID 72 (L): H 8.323 8.323 7.351 0.972 RESID 73 (N): N 118.792 118.792 117.212 1.580 RESID 73 (N): HA 4.411 4.411 4.625 -0.214 RESID 73 (N): C 177.085 177.085 176.263 0.822 RESID 73 (N): CA 56.554 56.554 54.807 1.747 RESID 73 (N): CB 39.458 39.458 38.549 0.909 RESID 73 (N): H 6.965 6.965 7.560 -0.595 RESID 74 (G): N 115.779 115.779 113.930 1.849 RESID 74 (G): C 172.848 172.848 173.639 -0.791 RESID 74 (G): CA 45.758 45.758 44.932 0.826 RESID 74 (G): H 9.389 9.389 9.012 0.377 RESID 75 (F): N 123.194 123.194 123.044 0.150 RESID 75 (F): HA 4.287 4.287 4.466 -0.179 RESID 75 (F): C 174.778 174.778 174.079 0.699 RESID 75 (F): CA 58.873 58.873 57.509 1.364 RESID 75 (F): CB 41.602 41.602 40.477 1.125 RESID 75 (F): H 8.133 8.133 7.907 0.226 RESID 76 (K): N 127.364 127.364 128.133 -0.769 RESID 76 (K): HA 4.671 4.671 4.405 0.266 RESID 76 (K): C 175.286 175.286 175.557 -0.271 RESID 76 (K): CA 56.252 56.252 55.803 0.449 RESID 76 (K): CB 33.201 33.201 32.189 1.012 RESID 76 (K): H 7.596 7.596 8.088 -0.492 RESID 77 (I): N 120.094 120.094 128.340 -8.246 RESID 77 (I): HA 4.358 4.358 4.273 0.085 RESID 77 (I): C 177.519 177.519 175.755 1.764 RESID 77 (I): CA 60.503 60.503 60.817 -0.314 RESID 77 (I): CB 40.636 40.636 39.232 1.404 RESID 77 (I): H 8.004 8.004 9.079 -1.075 RESID 78 (G): N 119.932 119.932 116.666 3.266 RESID 78 (G): C 175.944 175.944 174.969 0.975 RESID 78 (G): CA 47.219 47.219 45.097 2.122 RESID 78 (G): H 10.183 10.183 9.080 1.103 RESID 79 (G): N 104.505 104.505 106.090 -1.585 RESID 79 (G): C 173.347 173.347 174.126 -0.779 RESID 79 (G): CA 45.092 45.092 44.967 0.125 RESID 79 (G): H 8.892 8.892 8.461 0.431 RESID 80 (R): N 119.144 119.144 121.838 -2.694 RESID 80 (R): HA 4.666 4.666 4.575 0.091 RESID 80 (R): C 174.693 174.693 174.075 0.618 RESID 80 (R): CA 54.678 54.678 54.480 0.198 RESID 80 (R): CB 33.407 33.407 33.105 0.302 RESID 80 (R): H 7.281 7.281 7.488 -0.207 RESID 81 (A): N 126.229 126.229 126.860 -0.631 RESID 81 (A): HA 4.201 4.201 4.969 -0.768 RESID 81 (A): C 176.967 176.967 177.073 -0.106 RESID 81 (A): CA 51.129 51.129 50.847 0.282 RESID 81 (A): CB 19.200 19.200 19.917 -0.717 RESID 81 (A): H 8.673 8.673 8.461 0.212 RESID 82 (L): N 125.471 125.471 120.825 4.646 RESID 82 (L): HA 4.424 4.424 4.898 -0.474 RESID 82 (L): C 177.436 177.436 176.184 1.252 RESID 82 (L): CA 56.150 56.150 54.348 1.802 RESID 82 (L): CB 43.273 43.273 42.453 0.820 RESID 82 (L): H 8.702 8.702 8.104 0.598 RESID 83 (K): N 123.609 123.609 123.255 0.354 RESID 83 (K): HA 5.005 5.005 5.163 -0.158 RESID 83 (K): C 174.759 174.759 175.198 -0.439 RESID 83 (K): CA 54.785 54.785 54.200 0.584 RESID 83 (K): CB 34.446 34.446 34.353 0.093 RESID 83 (K): H 7.853 7.853 8.885 -1.032 RESID 84 (I): N 125.547 125.547 127.960 -2.413 RESID 84 (I): HA 5.699 5.699 5.601 0.098 RESID 84 (I): C 174.989 174.989 175.675 -0.686 RESID 84 (I): CA 58.419 58.419 59.996 -1.577 RESID 84 (I): CB 40.367 40.367 40.930 -0.563 RESID 84 (I): H 8.719 8.719 9.081 -0.362 RESID 85 (D): N 124.650 124.650 124.075 0.575 RESID 85 (D): HA 5.004 5.004 4.978 0.026 RESID 85 (D): C 175.302 175.302 174.235 1.067 RESID 85 (D): CA 52.481 52.481 52.745 -0.264 RESID 85 (D): CB 45.469 45.469 44.777 0.692 RESID 85 (D): H 8.826 8.826 8.743 0.083 RESID 86 (H): N 121.936 121.936 118.874 3.062 RESID 86 (H): HA 4.703 4.703 5.368 -0.665 RESID 86 (H): C 175.216 175.216 175.299 -0.083 RESID 86 (H): CA 57.944 57.944 56.528 1.416 RESID 86 (H): CB 31.480 31.480 30.518 0.962 RESID 86 (H): H 8.909 8.909 8.783 0.126 RESID 87 (T): N 116.612 116.612 118.464 -1.852 RESID 87 (T): HA 4.688 4.688 4.745 -0.057 RESID 87 (T): CA 61.030 61.030 60.624 0.406 RESID 87 (T): CB 69.903 69.903 71.780 -1.877 RESID 87 (T): H 8.521 8.521 9.214 -0.693 RESID 88 (F): N 123.233 123.233 123.170 0.063 RESID 88 (F): HA 5.294 5.294 4.950 0.344 RESID 88 (F): C 176.452 176.452 173.846 2.606 RESID 88 (F): CA 55.933 55.933 57.371 -1.438 RESID 88 (F): CB 41.113 41.113 41.176 -0.063 RESID 88 (F): H 8.145 8.145 8.464 -0.319 RESID 89 (Y): N 122.872 122.872 123.467 -0.595 RESID 89 (Y): HA 4.074 4.074 4.747 -0.673 RESID 89 (Y): C 173.089 173.089 173.409 -0.320 RESID 89 (Y): CA 57.529 57.529 55.334 2.195 RESID 89 (Y): CB 39.808 39.808 39.757 0.051 RESID 89 (Y): H 8.242 8.242 7.422 0.820 RESID 90 (R): N 128.867 128.867 122.658 6.209 RESID 90 (R): HA 4.429 4.429 4.130 0.299 RESID 90 (R): CA 51.568 51.568 53.386 -1.818 RESID 90 (R): CB 30.994 30.994 29.452 1.542 RESID 90 (R): H 7.018 7.018 8.461 -1.443 RESID 91 (P): HA 4.190 4.190 4.007 0.183 RESID 91 (P): C 176.284 176.284 176.325 -0.041 RESID 91 (P): CA 62.489 62.489 62.145 0.344 RESID 91 (P): CB 33.047 33.047 31.654 1.393 RESID 92 (K): N 119.987 119.987 123.374 -3.387 RESID 92 (K): HA 4.682 4.682 4.246 0.436 RESID 92 (K): CA 54.687 54.687 56.088 -1.401 RESID 92 (K): CB 35.059 35.059 33.148 1.911 RESID 92 (K): H 8.672 8.672 8.111 0.561 RESID 93 (R): HA 4.174 4.174 4.139 0.035 RESID 93 (R): C 178.848 178.848 178.863 -0.015 RESID 93 (R): CA 59.192 59.192 58.891 0.302 RESID 93 (R): CB 29.796 29.796 30.037 -0.241 RESID 94 (S): N 112.252 112.252 114.512 -2.260 RESID 94 (S): HA 4.266 4.266 4.317 -0.051 RESID 94 (S): C 175.827 175.827 175.392 0.435 RESID 94 (S): CA 60.087 60.087 60.571 -0.484 RESID 94 (S): CB 62.266 62.266 62.732 -0.466 RESID 94 (S): H 8.353 8.353 8.451 -0.098 RESID 95 (L): N 122.261 122.261 120.805 1.456 RESID 95 (L): HA 4.665 4.665 4.618 0.047 RESID 95 (L): C 175.444 175.444 177.726 -2.282 RESID 95 (L): CA 54.104 54.104 54.305 -0.201 RESID 95 (L): CB 41.912 41.912 41.160 0.752 RESID 95 (L): H 7.229 7.229 7.760 -0.531 RESID 96 (Q): N 118.873 118.873 120.713 -1.840 RESID 96 (Q): HA 4.093 4.093 4.176 -0.083 RESID 96 (Q): C 177.668 177.668 177.467 0.201 RESID 96 (Q): CA 60.710 60.710 59.021 1.689 RESID 96 (Q): CB 28.981 28.981 28.335 0.646 RESID 96 (Q): H 7.390 7.390 7.916 -0.526 RESID 97 (K): N 116.416 116.416 119.116 -2.700 RESID 97 (K): HA 4.117 4.117 4.089 0.028 RESID 97 (K): C 179.237 179.237 179.225 0.012 RESID 97 (K): CA 59.393 59.393 58.272 1.121 RESID 97 (K): CB 31.516 31.516 31.640 -0.124 RESID 97 (K): H 8.595 8.595 8.430 0.165 RESID 98 (Y): N 123.922 123.922 122.111 1.811 RESID 98 (Y): HA 4.137 4.137 4.146 -0.009 RESID 98 (Y): C 177.309 177.309 177.655 -0.346 RESID 98 (Y): CA 62.229 62.229 62.216 0.013 RESID 98 (Y): CB 37.290 37.290 38.581 -1.291 RESID 98 (Y): H 7.558 7.558 8.117 -0.559 RESID 99 (Y): N 118.047 118.047 118.166 -0.119 RESID 99 (Y): HA 5.108 5.108 4.180 0.928 RESID 99 (Y): CA 57.898 57.898 62.123 -4.226 RESID 99 (Y): CB 37.222 37.222 38.378 -1.156 RESID 99 (Y): H 8.624 8.624 7.942 0.682 RESID 100 (E): N 118.804 118.804 118.418 0.386 RESID 100 (E): HA 4.066 4.066 3.998 0.068 RESID 100 (E): C 178.595 178.595 178.411 0.184 RESID 100 (E): CA 59.485 59.485 59.333 0.152 RESID 100 (E): CB 29.795 29.795 29.118 0.677 RESID 100 (E): H 8.348 8.348 8.935 -0.587 RESID 101 (A): N 123.315 123.315 122.121 1.194 RESID 101 (A): HA 4.295 4.295 4.018 0.277 RESID 101 (A): C 181.438 181.438 179.800 1.638 RESID 101 (A): CA 54.858 54.858 54.710 0.148 RESID 101 (A): CB 18.677 18.677 18.364 0.313 RESID 101 (A): H 7.963 7.963 7.666 0.297 RESID 102 (V): N 120.092 120.092 118.768 1.324 RESID 102 (V): HA 3.777 3.777 3.517 0.260 RESID 102 (V): C 176.958 176.958 177.640 -0.682 RESID 102 (V): CA 67.405 67.405 66.894 0.511 RESID 102 (V): CB 31.836 31.836 31.646 0.190 RESID 102 (V): H 8.321 8.321 7.589 0.732 RESID 103 (K): N 120.226 120.226 118.423 1.803 RESID 103 (K): HA 3.926 3.926 4.230 -0.304 RESID 103 (K): C 178.354 178.354 178.879 -0.525 RESID 103 (K): CA 59.683 59.683 58.949 0.734 RESID 103 (K): CB 32.176 32.176 31.974 0.202 RESID 103 (K): H 8.266 8.266 7.775 0.491 RESID 104 (E): N 116.521 116.521 118.538 -2.017 RESID 104 (E): HA 3.961 3.961 4.139 -0.178 RESID 104 (E): C 178.628 178.628 177.200 1.428 RESID 104 (E): CA 59.110 59.110 58.391 0.720 RESID 104 (E): CB 29.725 29.725 29.007 0.718 RESID 104 (E): H 8.027 8.027 8.510 -0.483 RESID 105 (E): N 118.569 118.569 117.850 0.719 RESID 105 (E): HA 3.900 3.900 4.299 -0.399 RESID 105 (E): C 178.399 178.399 179.229 -0.830 RESID 105 (E): CA 58.265 58.265 57.614 0.652 RESID 105 (E): CB 29.773 29.773 30.104 -0.331 RESID 105 (E): H 7.225 7.225 7.466 -0.241 RESID 106 (L): N 116.938 116.938 120.940 -4.002 RESID 106 (L): HA 4.033 4.033 4.009 0.024 RESID 106 (L): C 179.770 179.770 179.198 0.572 RESID 106 (L): CA 56.925 56.925 57.705 -0.780 RESID 106 (L): CB 40.285 40.285 41.738 -1.453 RESID 106 (L): H 8.273 8.273 7.765 0.508 RESID 107 (D): N 119.855 119.855 117.533 2.322 RESID 107 (D): HA 4.548 4.548 4.400 0.148 RESID 107 (D): C 177.891 177.891 177.730 0.161 RESID 107 (D): CA 55.933 55.933 56.587 -0.654 RESID 107 (D): CB 40.714 40.714 40.659 0.055 RESID 107 (D): H 8.286 8.286 8.631 -0.345 RESID 108 (R): N 118.853 118.853 116.986 1.867 RESID 108 (R): HA 4.081 4.081 4.158 -0.077 RESID 108 (R): C 177.325 177.325 177.799 -0.474 RESID 108 (R): CA 58.009 58.009 57.738 0.271 RESID 108 (R): CB 30.404 30.404 29.942 0.462 RESID 108 (R): H 7.406 7.406 7.566 -0.160 RESID 109 (D): N 119.636 119.636 116.982 2.654 RESID 109 (D): HA 4.535 4.535 4.679 -0.144 RESID 109 (D): C 176.758 176.758 177.543 -0.785 RESID 109 (D): CA 55.238 55.238 55.587 -0.349 RESID 109 (D): CB 40.745 40.745 41.423 -0.678 RESID 109 (D): H 7.853 7.853 7.804 0.049 RESID 110 (I): N 119.905 119.905 119.563 0.342 RESID 110 (I): HA 4.104 4.104 4.149 -0.045 RESID 110 (I): C 176.642 176.642 176.312 0.330 RESID 110 (I): CA 61.776 61.776 63.145 -1.369 RESID 110 (I): CB 38.454 38.454 39.194 -0.740 RESID 110 (I): H 7.623 7.623 7.275 0.348 RESID 111 (V): N 122.938 122.938 119.853 3.085 RESID 111 (V): HA 4.078 4.078 4.251 -0.173 RESID 111 (V): C 176.668 176.668 174.810 1.858 RESID 111 (V): CA 63.037 63.037 60.208 2.829 RESID 111 (V): CB 32.482 32.482 33.711 -1.229 RESID 111 (V): H 8.043 8.043 8.169 -0.126 RESID 112 (S): N 118.345 118.345 123.305 -4.960 RESID 112 (S): HA 4.417 4.417 4.476 -0.059 RESID 112 (S): C 174.925 174.925 173.736 1.189 RESID 112 (S): CA 58.848 58.848 58.044 0.804 RESID 112 (S): CB 63.551 63.551 62.247 1.304 RESID 112 (S): H 8.210 8.210 8.580 -0.370 RESID 113 (K): N 122.729 122.729 126.550 -3.821 RESID 113 (K): HA 4.318 4.318 4.593 -0.275 RESID 113 (K): CA 56.596 56.596 55.218 1.378 RESID 113 (K): CB 32.846 32.846 34.530 -1.684 RESID 113 (K): H 8.295 8.295 7.821 0.474 RESID 114 (N): N 119.243 119.243 121.206 -1.963 RESID 114 (N): HA 4.678 4.678 4.603 0.075 RESID 114 (N): CA 53.483 53.483 54.195 -0.712 RESID 114 (N): CB 38.858 38.858 39.043 -0.185 RESID 114 (N): H 8.372 8.372 8.585 -0.213 RESID 115 (N): N 119.155 119.155 117.567 1.588 RESID 115 (N): HA 4.682 4.682 4.898 -0.216 RESID 115 (N): C 174.877 174.877 173.876 1.001 RESID 115 (N): CA 53.483 53.483 52.002 1.481 RESID 115 (N): CB 38.858 38.858 38.320 0.538 RESID 115 (N): H 8.372 8.372 8.206 0.166 RESID 116 (A): N 123.743 123.743 124.489 -0.746 RESID 116 (A): HA 4.329 4.329 4.471 -0.142 RESID 116 (A): C 177.574 177.574 176.596 0.978 RESID 116 (A): CA 52.693 52.693 51.839 0.854 RESID 116 (A): CB 19.347 19.347 18.914 0.433 RESID 116 (A): H 8.116 8.116 8.474 -0.358 RESID 117 (E): N 120.161 120.161 117.706 2.455 RESID 117 (E): HA 4.273 4.273 4.890 -0.617 RESID 117 (E): C 175.557 175.557 174.527 1.030 RESID 117 (E): CA 56.659 56.659 54.909 1.750 RESID 117 (E): CB 30.154 30.154 32.167 -2.013 RESID 117 (E): H 8.220 8.220 8.081 0.139 N HA C CA CB H RESID 3 (M): -3.172 -0.670 -0.545 1.073 -2.390 0.376 RESID 4 (G): -0.439 ----- -1.037 0.299 ----- -1.019 RESID 5 (N): 1.692 0.054 -0.128 -0.746 1.531 -0.171 RESID 6 (E): 2.106 -0.042 0.188 -0.000 -0.422 0.318 RESID 7 (Y): -0.593 -0.133 1.303 1.306 -0.803 0.429 RESID 8 (K): -4.047 0.700 -0.951 -0.874 1.036 -0.440 RESID 9 (D): 1.860 0.418 -0.166 -1.054 1.244 0.254 RESID 10 (N): 0.225 0.062 ----- -0.058 0.610 0.815 RESID 11 (A): ----- 0.160 ----- 0.057 -0.565 ----- RESID 12 (Y): -0.620 -0.018 2.144 -1.495 3.220 0.162 RESID 13 (I): -7.085 -0.193 -0.438 0.878 -0.477 -0.041 RESID 14 (Y): -4.175 -0.098 -0.700 -1.248 0.547 0.168 RESID 15 (I): -0.226 -0.713 -0.749 -0.011 0.738 -0.011 RESID 16 (G): 0.455 ----- 0.145 0.303 ----- 0.685 RESID 17 (N): -1.038 0.223 0.996 -0.327 0.241 0.214 RESID 18 (L): -4.450 -0.386 2.062 0.228 -1.358 -0.000 RESID 19 (N): 3.985 -0.244 1.271 1.964 -1.523 0.082 RESID 20 (R): 2.609 -0.107 -1.874 0.084 -0.376 0.171 RESID 21 (E): -0.528 0.085 0.176 -0.734 0.756 0.915 RESID 22 (L): -5.606 0.206 2.162 0.660 0.745 -0.503 RESID 23 (T): -3.703 -0.284 -0.255 0.542 1.057 0.661 RESID 24 (E): -2.987 -0.235 0.268 3.249 -2.094 0.708 RESID 25 (G): -1.423 ----- -0.474 1.121 ----- -0.092 RESID 26 (D): 0.303 0.117 -0.193 0.412 0.906 0.124 RESID 27 (I): -1.979 -0.163 0.492 0.825 0.028 0.530 RESID 28 (L): -1.198 0.039 0.512 -0.195 0.875 -0.028 RESID 29 (T): 7.963 0.138 -0.773 0.698 -0.306 0.780 RESID 30 (V): -2.838 0.101 2.192 -0.056 0.903 0.098 RESID 31 (F): -5.471 -0.420 2.514 2.373 -0.590 -0.205 RESID 32 (S): 4.391 0.817 -2.211 1.356 0.921 0.156 RESID 33 (E): 0.127 -1.825 -3.891 0.795 -1.770 -0.478 RESID 34 (Y): -7.087 -0.642 -3.002 -0.280 -0.630 -1.091 RESID 35 (G): -2.890 ----- -1.193 0.102 ----- 0.523 RESID 36 (V): -0.415 0.290 ----- 0.058 1.203 0.217 RESID 37 (P): ----- 0.191 ----- -0.445 -0.142 ----- RESID 38 (V): -5.888 0.306 ----- -2.812 -0.560 1.024 RESID 39 (D): -0.454 -0.340 0.380 1.113 -0.372 -0.408 RESID 40 (V): -1.848 -0.131 -3.172 0.245 -0.589 -1.043 RESID 41 (I): 3.075 0.046 2.332 2.673 1.305 -0.096 RESID 42 (L): 3.153 -0.236 -0.789 0.130 -0.607 -0.477 RESID 43 (S): 2.953 -0.784 0.864 1.944 -0.564 -0.748 RESID 44 (R): 2.196 -0.231 0.444 1.031 1.431 0.325 RESID 45 (D): 2.378 -0.307 0.192 0.720 0.648 0.221 RESID 46 (E): -1.131 -0.121 -1.268 0.276 -0.164 0.178 RESID 47 (N): -1.131 0.197 -0.285 -0.332 0.853 0.298 RESID 48 (T): -4.627 -0.037 1.267 -0.285 1.303 0.397 RESID 49 (G): 0.638 ----- -0.443 -0.089 ----- 0.734 RESID 50 (E): 2.317 -0.311 0.770 2.149 0.353 0.215 RESID 51 (S): -2.970 -0.026 1.388 -0.332 1.154 -0.042 RESID 52 (Q): -3.559 -0.016 0.749 0.022 -0.004 0.143 RESID 53 (G): -2.095 ----- -0.745 1.380 ----- 1.124 RESID 54 (F): -5.582 0.182 -1.647 -0.658 -2.564 -0.392 RESID 55 (A): 1.778 0.136 -1.327 -1.613 3.134 0.181 RESID 56 (Y): -1.001 -0.210 1.020 -1.248 -1.017 -0.156 RESID 57 (L): 1.606 -0.829 -1.992 0.879 0.153 -0.306 RESID 58 (K): 7.576 -0.403 0.725 -0.495 0.964 -0.928 RESID 59 (Y): 0.964 0.439 ----- 0.250 1.720 1.051 RESID 60 (E): 1.164 -0.016 -0.794 0.547 1.135 1.022 RESID 61 (D): 0.477 0.152 -0.180 -2.866 1.279 0.494 RESID 62 (Q): -0.206 0.111 0.956 -0.433 -0.912 -0.004 RESID 63 (R): 2.186 -0.433 -0.230 0.053 ----- 1.069 RESID 64 (S): 0.088 -0.498 -0.477 2.251 ----- -0.254 RESID 65 (T): -8.499 -0.302 -0.926 -1.112 -0.405 0.151 RESID 66 (I): 1.165 -0.201 -0.687 -0.799 0.601 -1.105 RESID 67 (L): -6.166 -0.168 1.725 0.197 0.560 -0.727 RESID 68 (A): -1.003 -0.209 -0.630 0.683 1.080 0.843 RESID 69 (V): 2.276 -0.470 1.256 0.703 0.355 0.731 RESID 70 (D): -0.010 -0.437 1.325 0.673 -2.000 0.478 RESID 71 (N): -4.616 0.205 -0.435 0.667 2.027 -0.456 RESID 72 (L): -3.218 0.487 1.069 -1.034 0.556 0.972 RESID 73 (N): 1.580 -0.214 0.822 1.747 0.909 -0.595 RESID 74 (G): 1.849 ----- -0.791 0.826 ----- 0.377 RESID 75 (F): 0.150 -0.179 0.699 1.364 1.125 0.226 RESID 76 (K): -0.769 0.266 -0.271 0.449 1.012 -0.492 RESID 77 (I): -8.246 0.085 1.764 -0.314 1.404 -1.075 RESID 78 (G): 3.266 ----- 0.975 2.122 ----- 1.103 RESID 79 (G): -1.585 ----- -0.779 0.125 ----- 0.431 RESID 80 (R): -2.694 0.091 0.618 0.198 0.302 -0.207 RESID 81 (A): -0.631 -0.768 -0.106 0.282 -0.717 0.212 RESID 82 (L): 4.646 -0.474 1.252 1.802 0.820 0.598 RESID 83 (K): 0.354 -0.158 -0.439 0.584 0.093 -1.032 RESID 84 (I): -2.413 0.098 -0.686 -1.577 -0.563 -0.362 RESID 85 (D): 0.575 0.026 1.067 -0.264 0.692 0.083 RESID 86 (H): 3.062 -0.665 -0.083 1.416 0.962 0.126 RESID 87 (T): -1.852 -0.057 ----- 0.406 -1.877 -0.693 RESID 88 (F): 0.063 0.344 2.606 -1.438 -0.063 -0.319 RESID 89 (Y): -0.595 -0.673 -0.320 2.195 0.051 0.820 RESID 90 (R): 6.209 0.299 ----- -1.818 1.542 -1.443 RESID 91 (P): ----- 0.183 -0.041 0.344 1.393 ----- RESID 92 (K): -3.387 0.436 ----- -1.401 1.911 0.561 RESID 93 (R): ----- 0.035 -0.015 0.302 -0.241 ----- RESID 94 (S): -2.260 -0.051 0.435 -0.484 -0.466 -0.098 RESID 95 (L): 1.456 0.047 -2.282 -0.201 0.752 -0.531 RESID 96 (Q): -1.840 -0.083 0.201 1.689 0.646 -0.526 RESID 97 (K): -2.700 0.028 0.012 1.121 -0.124 0.165 RESID 98 (Y): 1.811 -0.009 -0.346 0.013 -1.291 -0.559 RESID 99 (Y): -0.119 0.928 ----- -4.226 -1.156 0.682 RESID 100 (E): 0.386 0.068 0.184 0.152 0.677 -0.587 RESID 101 (A): 1.194 0.277 1.638 0.148 0.313 0.297 RESID 102 (V): 1.324 0.260 -0.682 0.511 0.190 0.732 RESID 103 (K): 1.803 -0.304 -0.525 0.734 0.202 0.491 RESID 104 (E): -2.017 -0.178 1.428 0.720 0.718 -0.483 RESID 105 (E): 0.719 -0.399 -0.830 0.652 -0.331 -0.241 RESID 106 (L): -4.002 0.024 0.572 -0.780 -1.453 0.508 RESID 107 (D): 2.322 0.148 0.161 -0.654 0.055 -0.345 RESID 108 (R): 1.867 -0.077 -0.474 0.271 0.462 -0.160 RESID 109 (D): 2.654 -0.144 -0.785 -0.349 -0.678 0.049 RESID 110 (I): 0.342 -0.045 0.330 -1.369 -0.740 0.348 RESID 111 (V): 3.085 -0.173 1.858 2.829 -1.229 -0.126 RESID 112 (S): -4.960 -0.059 1.189 0.804 1.304 -0.370 RESID 113 (K): -3.821 -0.275 ----- 1.378 -1.684 0.474 RESID 114 (N): -1.963 0.075 ----- -0.712 -0.185 -0.213 RESID 115 (N): 1.588 -0.216 1.001 1.481 0.538 0.166 RESID 116 (A): -0.746 -0.142 0.978 0.854 0.433 -0.358 RESID 117 (E): 2.455 -0.617 1.030 1.750 -2.013 0.139 DATA CS_STAT_INFO N RMS: 3.131 ppm Count: 111 Average Difference: 0.505 +/- 3.104 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 125 Average Difference: 0.060 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.214 ppm Count: 104 Average Difference: -0.104 +/- 1.215 ppm DATA CS_STAT_INFO CA RMS: 1.194 ppm Count: 116 Average Difference: -0.255 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 1.103 ppm Count: 105 Average Difference: -0.172 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 111 Average Difference: -0.059 +/- 0.561 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.559 -0.219 RESID 2 (A): C 177.830 177.830 177.696 0.134 RESID 2 (A): CA 52.693 52.693 52.522 0.172 RESID 2 (A): CB 19.359 19.359 19.583 -0.224 RESID 3 (M): N 119.580 119.580 119.685 -0.105 RESID 3 (M): HA 4.482 4.482 4.575 -0.093 RESID 3 (M): C 176.714 176.714 177.920 -1.206 RESID 3 (M): CA 55.590 55.590 53.761 1.829 RESID 3 (M): CB 32.922 32.922 33.047 -0.125 RESID 3 (M): H 8.451 8.451 7.779 0.672 RESID 4 (G): N 109.951 109.951 111.584 -1.633 RESID 4 (G): C 174.082 174.082 174.548 -0.466 RESID 4 (G): CA 45.466 45.466 45.000 0.466 RESID 4 (G): H 8.400 8.400 9.265 -0.865 RESID 5 (N): N 118.667 118.667 119.077 -0.410 RESID 5 (N): HA 4.684 4.684 4.602 0.082 RESID 5 (N): C 175.489 175.489 175.933 -0.444 RESID 5 (N): CA 53.501 53.501 53.781 -0.280 RESID 5 (N): CB 38.966 38.966 38.193 0.773 RESID 5 (N): H 8.378 8.378 8.213 0.165 RESID 6 (E): N 120.908 120.908 118.626 2.282 RESID 6 (E): HA 4.166 4.166 4.074 0.092 RESID 6 (E): C 176.336 176.336 175.974 0.362 RESID 6 (E): CA 57.269 57.269 56.999 0.270 RESID 6 (E): CB 29.736 29.736 29.767 -0.031 RESID 6 (E): H 8.620 8.620 8.295 0.325 RESID 7 (Y): N 120.339 120.339 119.587 0.752 RESID 7 (Y): HA 4.500 4.500 4.497 0.003 RESID 7 (Y): C 175.808 175.808 175.644 0.164 RESID 7 (Y): CA 58.151 58.151 58.159 -0.008 RESID 7 (Y): CB 38.194 38.194 39.049 -0.855 RESID 7 (Y): H 8.045 8.045 7.354 0.691 RESID 8 (K): N 121.700 121.700 123.054 -1.354 RESID 8 (K): HA 4.150 4.150 4.154 -0.004 RESID 8 (K): C 175.868 175.868 175.938 -0.070 RESID 8 (K): CA 56.562 56.562 56.954 -0.392 RESID 8 (K): CB 33.158 33.158 33.316 -0.158 RESID 8 (K): H 7.829 7.829 8.563 -0.734 RESID 9 (D): N 119.811 119.811 118.726 1.085 RESID 9 (D): HA 4.638 4.638 4.632 0.006 RESID 9 (D): C 175.972 175.972 175.574 0.398 RESID 9 (D): CA 54.624 54.624 53.958 0.666 RESID 9 (D): CB 41.539 41.539 40.582 0.957 RESID 9 (D): H 8.137 8.137 8.364 -0.227 RESID 10 (N): N 119.794 119.794 119.001 0.793 RESID 10 (N): HA 4.972 4.972 4.967 0.005 RESID 10 (N): CA 52.845 52.845 53.054 -0.209 RESID 10 (N): CB 38.759 38.759 38.309 0.450 RESID 10 (N): H 8.292 8.292 7.734 0.558 RESID 11 (A): HA 4.603 4.603 4.409 0.194 RESID 11 (A): CA 53.249 53.249 53.214 0.035 RESID 11 (A): CB 19.188 19.188 19.517 -0.329 RESID 12 (Y): N 118.889 118.889 118.259 0.630 RESID 12 (Y): HA 5.144 5.144 5.236 -0.092 RESID 12 (Y): C 177.773 177.773 175.501 2.272 RESID 12 (Y): CA 57.183 57.183 58.315 -1.132 RESID 12 (Y): CB 42.582 42.582 40.480 2.102 RESID 12 (Y): H 8.057 8.057 7.707 0.350 RESID 13 (I): N 112.765 112.765 118.184 -5.419 RESID 13 (I): HA 5.154 5.154 5.132 0.022 RESID 13 (I): C 174.312 174.312 174.605 -0.293 RESID 13 (I): CA 60.036 60.036 59.224 0.812 RESID 13 (I): CB 39.896 39.896 40.621 -0.725 RESID 13 (I): H 9.310 9.310 9.351 -0.041 RESID 14 (Y): N 124.417 124.417 128.804 -4.387 RESID 14 (Y): HA 4.707 4.707 4.980 -0.273 RESID 14 (Y): C 173.058 173.058 173.992 -0.934 RESID 14 (Y): CA 56.212 56.212 57.342 -1.130 RESID 14 (Y): CB 40.219 40.219 39.471 0.748 RESID 14 (Y): H 9.252 9.252 9.102 0.150 RESID 15 (I): N 127.660 127.660 128.299 -0.639 RESID 15 (I): HA 4.265 4.265 5.169 -0.904 RESID 15 (I): C 173.705 173.705 174.845 -1.140 RESID 15 (I): CA 59.486 59.486 59.318 0.168 RESID 15 (I): CB 40.002 40.002 39.938 0.064 RESID 15 (I): H 8.558 8.558 8.658 -0.100 RESID 16 (G): N 112.792 112.792 111.781 1.011 RESID 16 (G): C 173.110 173.110 173.266 -0.156 RESID 16 (G): CA 43.249 43.249 43.376 -0.127 RESID 16 (G): H 9.516 9.516 8.773 0.743 RESID 17 (N): N 115.139 115.139 116.075 -0.936 RESID 17 (N): HA 4.396 4.396 4.272 0.124 RESID 17 (N): C 174.854 174.854 174.336 0.518 RESID 17 (N): CA 53.236 53.236 53.816 -0.581 RESID 17 (N): CB 37.933 37.933 37.880 0.053 RESID 17 (N): H 8.511 8.511 8.365 0.146 RESID 18 (L): N 114.660 114.660 119.255 -4.595 RESID 18 (L): HA 4.036 4.036 4.291 -0.255 RESID 18 (L): C 178.161 178.161 176.685 1.476 RESID 18 (L): CA 53.884 53.884 54.992 -1.108 RESID 18 (L): CB 42.562 42.562 42.847 -0.285 RESID 18 (L): H 7.839 7.839 7.596 0.243 RESID 19 (N): N 122.707 122.707 120.216 2.491 RESID 19 (N): HA 4.363 4.363 4.583 -0.220 RESID 19 (N): C 178.037 178.037 176.949 1.088 RESID 19 (N): CA 54.604 54.604 53.182 1.422 RESID 19 (N): CB 38.812 38.812 39.174 -0.362 RESID 19 (N): H 8.779 8.779 8.500 0.279 RESID 20 (R): N 128.724 128.724 120.625 8.099 RESID 20 (R): HA 3.853 3.853 4.000 -0.147 RESID 20 (R): C 175.612 175.612 176.780 -1.168 RESID 20 (R): CA 58.774 58.774 58.733 0.041 RESID 20 (R): CB 29.684 29.684 30.071 -0.387 RESID 20 (R): H 8.954 8.954 8.757 0.197 RESID 21 (E): N 117.609 117.609 115.929 1.680 RESID 21 (E): HA 4.273 4.273 4.150 0.123 RESID 21 (E): C 177.285 177.285 176.276 1.009 RESID 21 (E): CA 56.782 56.782 56.602 0.180 RESID 21 (E): CB 30.498 30.498 28.779 1.718 RESID 21 (E): H 9.092 9.092 8.477 0.615 RESID 22 (L): N 116.169 116.169 121.916 -5.747 RESID 22 (L): HA 4.556 4.556 4.530 0.026 RESID 22 (L): C 178.328 178.328 176.418 1.910 RESID 22 (L): CA 55.656 55.656 54.631 1.025 RESID 22 (L): CB 42.226 42.226 41.440 0.786 RESID 22 (L): H 7.208 7.208 7.229 -0.021 RESID 23 (T): N 113.733 113.733 117.672 -3.939 RESID 23 (T): HA 4.349 4.349 4.707 -0.358 RESID 23 (T): C 175.225 175.225 175.123 0.102 RESID 23 (T): CA 59.960 59.960 59.391 0.569 RESID 23 (T): CB 72.172 72.172 70.893 1.279 RESID 23 (T): H 8.732 8.732 9.167 -0.435 RESID 24 (E): N 119.838 119.838 121.848 -2.010 RESID 24 (E): HA 3.657 3.657 4.042 -0.385 RESID 24 (E): C 178.983 178.983 179.072 -0.089 RESID 24 (E): CA 63.571 63.571 60.642 2.929 RESID 24 (E): CB 27.346 27.346 29.059 -1.713 RESID 24 (E): H 9.761 9.761 8.960 0.801 RESID 25 (G): N 104.462 104.462 106.841 -2.379 RESID 25 (G): C 175.139 175.139 176.056 -0.917 RESID 25 (G): CA 47.605 47.605 46.867 0.738 RESID 25 (G): H 8.486 8.486 8.655 -0.169 RESID 26 (D): N 123.296 123.296 123.697 -0.401 RESID 26 (D): HA 4.570 4.570 4.453 0.117 RESID 26 (D): C 178.135 178.135 178.545 -0.410 RESID 26 (D): CA 57.812 57.812 57.922 -0.110 RESID 26 (D): CB 41.885 41.885 40.823 1.062 RESID 26 (D): H 7.960 7.960 7.634 0.326 RESID 27 (I): N 118.853 118.853 120.538 -1.685 RESID 27 (I): HA 3.607 3.607 3.873 -0.266 RESID 27 (I): C 178.424 178.424 178.166 0.258 RESID 27 (I): CA 65.741 65.741 65.348 0.393 RESID 27 (I): CB 37.712 37.712 37.859 -0.147 RESID 27 (I): H 8.159 8.159 7.560 0.599 RESID 28 (L): N 118.549 118.549 120.299 -1.750 RESID 28 (L): HA 3.904 3.904 3.945 -0.041 RESID 28 (L): C 180.057 180.057 179.241 0.816 RESID 28 (L): CA 58.531 58.531 58.324 0.207 RESID 28 (L): CB 41.945 41.945 41.439 0.506 RESID 28 (L): H 8.414 8.414 8.179 0.235 RESID 29 (T): N 122.156 122.156 115.106 7.050 RESID 29 (T): HA 4.032 4.032 4.008 0.024 RESID 29 (T): C 175.113 175.113 176.235 -1.122 RESID 29 (T): CA 66.754 66.754 66.642 0.112 RESID 29 (T): CB 68.490 68.490 68.838 -0.349 RESID 29 (T): H 8.715 8.715 8.268 0.447 RESID 30 (V): N 116.487 116.487 117.268 -0.781 RESID 30 (V): HA 3.831 3.831 4.026 -0.195 RESID 30 (V): C 179.968 179.968 177.513 2.455 RESID 30 (V): CA 65.515 65.515 65.079 0.436 RESID 30 (V): CB 33.044 33.044 31.602 1.442 RESID 30 (V): H 7.713 7.713 8.180 -0.467 RESID 31 (F): N 113.658 113.658 120.020 -6.362 RESID 31 (F): HA 3.867 3.867 4.776 -0.909 RESID 31 (F): C 179.577 179.577 178.425 1.152 RESID 31 (F): CA 62.403 62.403 60.785 1.619 RESID 31 (F): CB 37.313 37.313 38.763 -1.450 RESID 31 (F): H 8.876 8.876 9.084 -0.208 RESID 32 (S): N 118.635 118.635 115.888 2.747 RESID 32 (S): HA 5.381 5.381 4.699 0.682 RESID 32 (S): C 172.662 172.662 176.609 -3.947 RESID 32 (S): CA 61.338 61.338 59.554 1.784 RESID 32 (S): CB 63.875 63.875 62.661 1.214 RESID 32 (S): H 8.106 8.106 8.418 -0.312 RESID 33 (E): N 121.234 121.234 122.503 -1.269 RESID 33 (E): HA 2.157 2.157 3.971 -1.814 RESID 33 (E): C 174.223 174.223 177.527 -3.304 RESID 33 (E): CA 59.640 59.640 58.493 1.147 RESID 33 (E): CB 27.831 27.831 29.213 -1.382 RESID 33 (E): H 6.964 6.964 7.721 -0.757 RESID 34 (Y): N 107.930 107.930 115.612 -7.682 RESID 34 (Y): HA 4.153 4.153 4.528 -0.375 RESID 34 (Y): C 173.208 173.208 175.266 -2.058 RESID 34 (Y): CA 57.329 57.329 58.098 -0.769 RESID 34 (Y): CB 38.878 38.878 39.467 -0.589 RESID 34 (Y): H 6.229 6.229 7.867 -1.638 RESID 35 (G): N 103.542 103.542 106.048 -2.506 RESID 35 (G): C 170.379 170.379 172.197 -1.818 RESID 35 (G): CA 44.679 44.679 45.078 -0.399 RESID 35 (G): H 7.257 7.257 7.310 -0.053 RESID 36 (V): N 120.446 120.446 121.250 -0.804 RESID 36 (V): HA 4.504 4.504 4.632 -0.128 RESID 36 (V): CA 59.715 59.715 58.895 0.820 RESID 36 (V): CB 34.031 34.031 33.163 0.868 RESID 36 (V): H 8.438 8.438 8.459 -0.021 RESID 37 (P): HA 4.703 4.703 4.239 0.464 RESID 37 (P): CA 62.374 62.374 62.797 -0.423 RESID 37 (P): CB 32.071 32.071 31.367 0.704 RESID 38 (V): N 113.929 113.929 117.805 -3.876 RESID 38 (V): HA 4.482 4.482 4.154 0.328 RESID 38 (V): CA 60.454 60.454 62.069 -1.615 RESID 38 (V): CB 32.504 32.504 32.591 -0.087 RESID 38 (V): H 8.966 8.966 8.517 0.449 RESID 39 (D): N 118.213 118.213 119.301 -1.088 RESID 39 (D): HA 4.675 4.675 4.914 -0.239 RESID 39 (D): C 174.637 174.637 173.619 1.018 RESID 39 (D): CA 54.688 54.688 54.257 0.431 RESID 39 (D): CB 43.807 43.807 44.332 -0.525 RESID 39 (D): H 7.500 7.500 7.685 -0.185 RESID 40 (V): N 121.576 121.576 123.277 -1.701 RESID 40 (V): HA 4.991 4.991 5.255 -0.264 RESID 40 (V): C 170.562 170.562 173.304 -2.742 RESID 40 (V): CA 60.358 60.358 60.145 0.213 RESID 40 (V): CB 34.219 34.219 34.665 -0.446 RESID 40 (V): H 7.657 7.657 8.557 -0.900 RESID 41 (I): N 125.384 125.384 122.260 3.124 RESID 41 (I): HA 4.818 4.818 4.591 0.227 RESID 41 (I): C 175.425 175.425 172.704 2.721 RESID 41 (I): CA 61.490 61.490 59.155 2.335 RESID 41 (I): CB 42.556 42.556 41.529 1.027 RESID 41 (I): H 8.901 8.901 8.850 0.051 RESID 42 (L): N 128.888 128.888 125.144 3.744 RESID 42 (L): HA 4.461 4.461 4.774 -0.313 RESID 42 (L): C 174.934 174.934 175.860 -0.926 RESID 42 (L): CA 53.377 53.377 52.912 0.465 RESID 42 (L): CB 43.539 43.539 44.494 -0.955 RESID 42 (L): H 8.344 8.344 8.826 -0.482 RESID 43 (S): N 122.818 122.818 121.049 1.769 RESID 43 (S): HA 3.876 3.876 4.559 -0.683 RESID 43 (S): C 173.869 173.869 173.300 0.569 RESID 43 (S): CA 59.688 59.688 58.358 1.329 RESID 43 (S): CB 62.673 62.673 62.665 0.008 RESID 43 (S): H 8.362 8.362 9.008 -0.646 RESID 44 (R): N 128.045 128.045 125.938 2.107 RESID 44 (R): HA 4.829 4.829 5.096 -0.267 RESID 44 (R): C 175.031 175.031 175.469 -0.438 RESID 44 (R): CA 54.062 54.062 54.344 -0.282 RESID 44 (R): CB 34.298 34.298 33.434 0.864 RESID 44 (R): H 8.079 8.079 7.581 0.498 RESID 45 (D): N 123.491 123.491 120.954 2.537 RESID 45 (D): HA 4.237 4.237 4.593 -0.356 RESID 45 (D): C 177.487 177.487 176.689 0.798 RESID 45 (D): CA 54.917 54.917 52.957 1.960 RESID 45 (D): CB 43.611 43.611 43.400 0.211 RESID 45 (D): H 8.663 8.663 8.283 0.380 RESID 46 (E): N 125.446 125.446 123.192 2.254 RESID 46 (E): HA 3.907 3.907 4.128 -0.221 RESID 46 (E): C 175.655 175.655 177.068 -1.413 RESID 46 (E): CA 58.873 58.873 58.283 0.590 RESID 46 (E): CB 29.654 29.654 29.760 -0.106 RESID 46 (E): H 9.007 9.007 8.788 0.219 RESID 47 (N): N 115.343 115.343 116.130 -0.787 RESID 47 (N): HA 4.884 4.884 4.697 0.187 RESID 47 (N): C 176.665 176.665 176.534 0.131 RESID 47 (N): CA 54.939 54.939 54.633 0.306 RESID 47 (N): CB 40.230 40.230 39.804 0.425 RESID 47 (N): H 8.947 8.947 8.681 0.266 RESID 48 (T): N 107.604 107.604 112.107 -4.503 RESID 48 (T): HA 4.468 4.468 4.502 -0.034 RESID 48 (T): C 176.465 176.465 175.800 0.665 RESID 48 (T): CA 61.555 61.555 61.870 -0.314 RESID 48 (T): CB 71.342 71.342 70.318 1.024 RESID 48 (T): H 8.450 8.450 8.036 0.414 RESID 49 (G): N 111.809 111.809 109.695 2.114 RESID 49 (G): C 173.193 173.193 173.307 -0.114 RESID 49 (G): CA 45.723 45.723 45.680 0.043 RESID 49 (G): H 8.632 8.632 7.783 0.849 RESID 50 (E): N 120.089 120.089 118.778 1.311 RESID 50 (E): HA 4.133 4.133 4.181 -0.048 RESID 50 (E): C 176.586 176.586 175.813 0.773 RESID 50 (E): CA 56.532 56.532 55.260 1.272 RESID 50 (E): CB 31.084 31.084 30.333 0.751 RESID 50 (E): H 7.825 7.825 7.854 -0.029 RESID 51 (S): N 115.686 115.686 116.551 -0.865 RESID 51 (S): HA 4.273 4.273 4.280 -0.007 RESID 51 (S): C 176.516 176.516 175.251 1.265 RESID 51 (S): CA 58.415 58.415 58.401 0.014 RESID 51 (S): CB 64.668 64.668 63.706 0.962 RESID 51 (S): H 8.871 8.871 8.826 0.045 RESID 52 (Q): N 123.284 123.284 128.280 -4.996 RESID 52 (Q): HA 4.491 4.491 4.414 0.077 RESID 52 (Q): C 177.471 177.471 176.301 1.170 RESID 52 (Q): CA 55.147 55.147 55.551 -0.404 RESID 52 (Q): CB 29.880 29.880 29.789 0.091 RESID 52 (Q): H 9.103 9.103 8.685 0.418 RESID 53 (G): N 105.865 105.865 106.983 -1.118 RESID 53 (G): C 172.010 172.010 173.136 -1.126 RESID 53 (G): CA 46.645 46.645 44.903 1.742 RESID 53 (G): H 8.888 8.888 7.666 1.222 RESID 54 (F): N 112.097 112.097 118.079 -5.982 RESID 54 (F): HA 5.346 5.346 5.255 0.091 RESID 54 (F): C 171.548 171.548 173.351 -1.803 RESID 54 (F): CA 55.671 55.671 55.540 0.131 RESID 54 (F): CB 40.680 40.680 42.705 -2.025 RESID 54 (F): H 6.879 6.879 7.274 -0.395 RESID 55 (A): N 122.332 122.332 121.247 1.085 RESID 55 (A): HA 5.123 5.123 4.912 0.211 RESID 55 (A): C 173.074 173.074 174.527 -1.453 RESID 55 (A): CA 49.529 49.529 50.737 -1.208 RESID 55 (A): CB 25.739 25.739 22.760 2.979 RESID 55 (A): H 9.051 9.051 8.809 0.242 RESID 56 (Y): N 115.022 115.022 116.306 -1.284 RESID 56 (Y): HA 5.674 5.674 5.892 -0.218 RESID 56 (Y): C 175.292 175.292 174.320 0.972 RESID 56 (Y): CA 55.581 55.581 56.526 -0.945 RESID 56 (Y): CB 42.347 42.347 42.662 -0.315 RESID 56 (Y): H 9.007 9.007 9.026 -0.019 RESID 57 (L): N 122.695 122.695 121.772 0.923 RESID 57 (L): HA 4.759 4.759 5.562 -0.803 RESID 57 (L): C 172.173 172.173 174.207 -2.034 RESID 57 (L): CA 54.816 54.816 53.878 0.938 RESID 57 (L): CB 46.906 46.906 46.538 0.368 RESID 57 (L): H 8.648 8.648 9.053 -0.405 RESID 58 (K): N 125.954 125.954 117.860 8.094 RESID 58 (K): HA 4.465 4.465 4.872 -0.407 RESID 58 (K): C 174.900 174.900 174.795 0.105 RESID 58 (K): CA 54.623 54.623 55.132 -0.509 RESID 58 (K): CB 36.546 36.546 35.180 1.366 RESID 58 (K): H 7.948 7.948 8.878 -0.930 RESID 59 (Y): N 126.396 126.396 122.685 3.711 RESID 59 (Y): HA 5.100 5.100 4.824 0.276 RESID 59 (Y): CA 57.974 57.974 58.086 -0.112 RESID 59 (Y): CB 42.498 42.498 39.728 2.770 RESID 59 (Y): H 9.007 9.007 8.585 0.422 RESID 60 (E): N 120.848 120.848 120.239 0.609 RESID 60 (E): HA 3.873 3.873 4.023 -0.150 RESID 60 (E): C 175.081 175.081 176.267 -1.186 RESID 60 (E): CA 59.053 59.053 59.029 0.024 RESID 60 (E): CB 30.867 30.867 30.286 0.581 RESID 60 (E): H 8.973 8.973 8.457 0.516 RESID 61 (D): N 117.604 117.604 117.485 0.119 RESID 61 (D): HA 4.866 4.866 4.772 0.094 RESID 61 (D): C 176.598 176.598 176.689 -0.091 RESID 61 (D): CA 51.112 51.112 53.178 -2.066 RESID 61 (D): CB 43.424 43.424 42.636 0.788 RESID 61 (D): H 8.017 8.017 8.093 -0.076 RESID 62 (Q): N 126.427 126.427 125.239 1.188 RESID 62 (Q): HA 4.270 4.270 4.176 0.094 RESID 62 (Q): C 178.514 178.514 177.866 0.648 RESID 62 (Q): CA 58.505 58.505 58.609 -0.104 RESID 62 (Q): CB 27.973 27.973 28.990 -1.017 RESID 62 (Q): H 9.007 9.007 8.885 0.122 RESID 63 (R): N 121.369 121.369 118.889 2.480 RESID 63 (R): HA 3.720 3.720 4.109 -0.389 RESID 63 (R): C 178.566 178.566 178.449 0.117 RESID 63 (R): CA 59.082 59.082 59.062 0.020 RESID 63 (R): H 9.013 9.013 8.987 0.026 RESID 64 (S): N 115.216 115.216 113.984 1.232 RESID 64 (S): HA 3.746 3.746 4.198 -0.452 RESID 64 (S): C 175.695 175.695 175.695 0.000 RESID 64 (S): CA 63.651 63.651 60.743 2.908 RESID 64 (S): H 8.207 8.207 7.866 0.341 RESID 65 (T): N 111.402 111.402 120.134 -8.732 RESID 65 (T): HA 3.785 3.785 4.180 -0.395 RESID 65 (T): C 175.556 175.556 176.577 -1.021 RESID 65 (T): CA 66.178 66.178 67.629 -1.451 RESID 65 (T): CB 68.414 68.414 68.832 -0.418 RESID 65 (T): H 7.640 7.640 7.460 0.180 RESID 66 (I): N 122.905 122.905 121.397 1.508 RESID 66 (I): HA 3.702 3.702 3.870 -0.168 RESID 66 (I): C 177.292 177.292 177.627 -0.335 RESID 66 (I): CA 64.254 64.254 65.226 -0.972 RESID 66 (I): CB 38.399 38.399 37.664 0.735 RESID 66 (I): H 6.702 6.702 8.070 -1.368 RESID 67 (L): N 114.425 114.425 120.149 -5.724 RESID 67 (L): HA 3.730 3.730 3.797 -0.067 RESID 67 (L): C 179.641 179.641 178.770 0.871 RESID 67 (L): CA 57.587 57.587 57.766 -0.179 RESID 67 (L): CB 41.682 41.682 41.121 0.561 RESID 67 (L): H 6.975 6.975 7.555 -0.580 RESID 68 (A): N 120.639 120.639 120.962 -0.323 RESID 68 (A): HA 3.435 3.435 3.439 -0.004 RESID 68 (A): C 179.087 179.087 179.622 -0.535 RESID 68 (A): CA 55.736 55.736 54.696 1.040 RESID 68 (A): CB 19.013 19.013 18.350 0.663 RESID 68 (A): H 8.225 8.225 7.569 0.656 RESID 69 (V): N 118.866 118.866 119.161 -0.295 RESID 69 (V): HA 3.239 3.239 3.582 -0.343 RESID 69 (V): C 178.798 178.798 177.957 0.841 RESID 69 (V): CA 67.025 67.025 67.374 -0.349 RESID 69 (V): CB 31.837 31.837 31.840 -0.003 RESID 69 (V): H 8.162 8.162 7.553 0.609 RESID 70 (D): N 117.230 117.230 115.430 1.800 RESID 70 (D): HA 4.054 4.054 4.478 -0.424 RESID 70 (D): C 178.297 178.297 177.290 1.007 RESID 70 (D): CA 57.269 57.269 56.071 1.198 RESID 70 (D): CB 39.622 39.622 40.724 -1.102 RESID 70 (D): H 8.262 8.262 8.020 0.242 RESID 71 (N): N 111.214 111.214 116.552 -5.338 RESID 71 (N): HA 4.863 4.863 4.607 0.256 RESID 71 (N): C 176.614 176.614 176.156 0.458 RESID 71 (N): CA 55.601 55.601 54.463 1.138 RESID 71 (N): CB 41.600 41.600 39.717 1.883 RESID 71 (N): H 7.541 7.541 7.944 -0.403 RESID 72 (L): N 116.127 116.127 118.008 -1.881 RESID 72 (L): HA 4.649 4.649 4.290 0.359 RESID 72 (L): C 177.465 177.465 176.263 1.202 RESID 72 (L): CA 54.351 54.351 55.227 -0.875 RESID 72 (L): CB 42.548 42.548 42.503 0.045 RESID 72 (L): H 8.323 8.323 7.682 0.641 RESID 73 (N): N 118.792 118.792 117.759 1.033 RESID 73 (N): HA 4.411 4.411 4.668 -0.257 RESID 73 (N): C 177.085 177.085 176.372 0.713 RESID 73 (N): CA 56.554 56.554 54.965 1.589 RESID 73 (N): CB 39.458 39.458 38.620 0.838 RESID 73 (N): H 6.965 6.965 7.542 -0.577 RESID 74 (G): N 115.779 115.779 114.482 1.297 RESID 74 (G): C 172.848 172.848 174.009 -1.161 RESID 74 (G): CA 45.758 45.758 44.886 0.872 RESID 74 (G): H 9.389 9.389 8.463 0.926 RESID 75 (F): N 123.194 123.194 123.038 0.156 RESID 75 (F): HA 4.287 4.287 4.432 -0.145 RESID 75 (F): C 174.778 174.778 174.610 0.168 RESID 75 (F): CA 58.873 58.873 58.287 0.586 RESID 75 (F): CB 41.602 41.602 40.230 1.372 RESID 75 (F): H 8.133 8.133 8.078 0.055 RESID 76 (K): N 127.364 127.364 128.491 -1.127 RESID 76 (K): HA 4.671 4.671 4.567 0.104 RESID 76 (K): C 175.286 175.286 175.590 -0.304 RESID 76 (K): CA 56.252 56.252 55.533 0.719 RESID 76 (K): CB 33.201 33.201 32.586 0.615 RESID 76 (K): H 7.596 7.596 7.875 -0.279 RESID 77 (I): N 120.094 120.094 127.841 -7.747 RESID 77 (I): HA 4.358 4.358 4.197 0.161 RESID 77 (I): C 177.519 177.519 175.864 1.655 RESID 77 (I): CA 60.503 60.503 60.827 -0.324 RESID 77 (I): CB 40.636 40.636 39.629 1.007 RESID 77 (I): H 8.004 8.004 9.040 -1.036 RESID 78 (G): N 119.932 119.932 116.789 3.143 RESID 78 (G): C 175.944 175.944 175.026 0.918 RESID 78 (G): CA 47.219 47.219 45.332 1.887 RESID 78 (G): H 10.183 10.183 9.056 1.127 RESID 79 (G): N 104.505 104.505 104.534 -0.029 RESID 79 (G): C 173.347 173.347 174.226 -0.879 RESID 79 (G): CA 45.092 45.092 44.809 0.283 RESID 79 (G): H 8.892 8.892 8.254 0.638 RESID 80 (R): N 119.144 119.144 122.177 -3.033 RESID 80 (R): HA 4.666 4.666 4.549 0.117 RESID 80 (R): C 174.693 174.693 174.249 0.444 RESID 80 (R): CA 54.678 54.678 54.509 0.169 RESID 80 (R): CB 33.407 33.407 32.139 1.268 RESID 80 (R): H 7.281 7.281 7.664 -0.383 RESID 81 (A): N 126.229 126.229 127.866 -1.637 RESID 81 (A): HA 4.201 4.201 5.260 -1.059 RESID 81 (A): C 176.967 176.967 176.991 -0.024 RESID 81 (A): CA 51.129 51.129 50.616 0.513 RESID 81 (A): CB 19.200 19.200 19.796 -0.596 RESID 81 (A): H 8.673 8.673 8.625 0.048 RESID 82 (L): N 125.471 125.471 121.561 3.910 RESID 82 (L): HA 4.424 4.424 4.824 -0.400 RESID 82 (L): C 177.436 177.436 176.219 1.217 RESID 82 (L): CA 56.150 56.150 54.486 1.663 RESID 82 (L): CB 43.273 43.273 42.156 1.117 RESID 82 (L): H 8.702 8.702 7.806 0.896 RESID 83 (K): N 123.609 123.609 121.582 2.027 RESID 83 (K): HA 5.005 5.005 5.290 -0.285 RESID 83 (K): C 174.759 174.759 175.581 -0.822 RESID 83 (K): CA 54.785 54.785 54.147 0.638 RESID 83 (K): CB 34.446 34.446 35.018 -0.572 RESID 83 (K): H 7.853 7.853 8.806 -0.953 RESID 84 (I): N 125.547 125.547 126.456 -0.909 RESID 84 (I): HA 5.699 5.699 5.459 0.240 RESID 84 (I): C 174.989 174.989 174.360 0.629 RESID 84 (I): CA 58.419 58.419 60.378 -1.959 RESID 84 (I): CB 40.367 40.367 41.603 -1.236 RESID 84 (I): H 8.719 8.719 8.265 0.454 RESID 85 (D): N 124.650 124.650 124.948 -0.298 RESID 85 (D): HA 5.004 5.004 5.149 -0.145 RESID 85 (D): C 175.302 175.302 174.305 0.997 RESID 85 (D): CA 52.481 52.481 51.380 1.101 RESID 85 (D): CB 45.469 45.469 44.851 0.618 RESID 85 (D): H 8.826 8.826 9.129 -0.303 RESID 86 (H): N 121.936 121.936 119.753 2.183 RESID 86 (H): HA 4.703 4.703 5.384 -0.681 RESID 86 (H): C 175.216 175.216 174.779 0.437 RESID 86 (H): CA 57.944 57.944 56.336 1.608 RESID 86 (H): CB 31.480 31.480 31.300 0.180 RESID 86 (H): H 8.909 8.909 8.780 0.129 RESID 87 (T): N 116.612 116.612 117.651 -1.039 RESID 87 (T): HA 4.688 4.688 4.546 0.142 RESID 87 (T): CA 61.030 61.030 60.403 0.627 RESID 87 (T): CB 69.903 69.903 71.411 -1.508 RESID 87 (T): H 8.521 8.521 9.181 -0.660 RESID 88 (F): N 123.233 123.233 124.648 -1.415 RESID 88 (F): HA 5.294 5.294 4.961 0.333 RESID 88 (F): C 176.452 176.452 173.930 2.522 RESID 88 (F): CA 55.933 55.933 57.118 -1.185 RESID 88 (F): CB 41.113 41.113 40.169 0.944 RESID 88 (F): H 8.145 8.145 8.451 -0.306 RESID 89 (Y): N 122.872 122.872 124.781 -1.909 RESID 89 (Y): HA 4.074 4.074 4.641 -0.567 RESID 89 (Y): C 173.089 173.089 174.064 -0.975 RESID 89 (Y): CA 57.529 57.529 55.678 1.851 RESID 89 (Y): CB 39.808 39.808 39.336 0.472 RESID 89 (Y): H 8.242 8.242 7.603 0.639 RESID 90 (R): N 128.867 128.867 122.621 6.246 RESID 90 (R): HA 4.429 4.429 4.126 0.303 RESID 90 (R): CA 51.568 51.568 53.213 -1.645 RESID 90 (R): CB 30.994 30.994 29.779 1.216 RESID 90 (R): H 7.018 7.018 8.471 -1.453 RESID 91 (P): HA 4.190 4.190 3.913 0.277 RESID 91 (P): C 176.284 176.284 176.258 0.026 RESID 91 (P): CA 62.489 62.489 62.379 0.110 RESID 91 (P): CB 33.047 33.047 31.432 1.615 RESID 92 (K): N 119.987 119.987 124.297 -4.310 RESID 92 (K): HA 4.682 4.682 4.271 0.411 RESID 92 (K): CA 54.687 54.687 56.098 -1.411 RESID 92 (K): CB 35.059 35.059 33.368 1.691 RESID 92 (K): H 8.672 8.672 7.789 0.883 RESID 93 (R): HA 4.174 4.174 4.133 0.041 RESID 93 (R): C 178.848 178.848 178.516 0.332 RESID 93 (R): CA 59.192 59.192 58.438 0.754 RESID 93 (R): CB 29.796 29.796 29.435 0.361 RESID 94 (S): N 112.252 112.252 114.459 -2.207 RESID 94 (S): HA 4.266 4.266 4.266 0.000 RESID 94 (S): C 175.827 175.827 175.341 0.486 RESID 94 (S): CA 60.087 60.087 60.744 -0.657 RESID 94 (S): CB 62.266 62.266 62.779 -0.513 RESID 94 (S): H 8.353 8.353 8.173 0.180 RESID 95 (L): N 122.261 122.261 120.971 1.290 RESID 95 (L): HA 4.665 4.665 4.531 0.134 RESID 95 (L): C 175.444 175.444 177.647 -2.203 RESID 95 (L): CA 54.104 54.104 53.881 0.223 RESID 95 (L): CB 41.912 41.912 40.847 1.065 RESID 95 (L): H 7.229 7.229 8.153 -0.924 RESID 96 (Q): N 118.873 118.873 120.070 -1.197 RESID 96 (Q): HA 4.093 4.093 4.201 -0.108 RESID 96 (Q): C 177.668 177.668 177.709 -0.041 RESID 96 (Q): CA 60.710 60.710 58.881 1.829 RESID 96 (Q): CB 28.981 28.981 28.145 0.837 RESID 96 (Q): H 7.390 7.390 7.626 -0.236 RESID 97 (K): N 116.416 116.416 119.408 -2.992 RESID 97 (K): HA 4.117 4.117 4.050 0.067 RESID 97 (K): C 179.237 179.237 179.127 0.110 RESID 97 (K): CA 59.393 59.393 58.419 0.974 RESID 97 (K): CB 31.516 31.516 31.715 -0.199 RESID 97 (K): H 8.595 8.595 8.344 0.251 RESID 98 (Y): N 123.922 123.922 121.183 2.739 RESID 98 (Y): HA 4.137 4.137 4.130 0.007 RESID 98 (Y): C 177.309 177.309 177.483 -0.174 RESID 98 (Y): CA 62.229 62.229 61.951 0.278 RESID 98 (Y): CB 37.290 37.290 37.908 -0.618 RESID 98 (Y): H 7.558 7.558 7.944 -0.386 RESID 99 (Y): N 118.047 118.047 117.388 0.659 RESID 99 (Y): HA 5.108 5.108 3.919 1.189 RESID 99 (Y): CA 57.898 57.898 61.441 -3.543 RESID 99 (Y): CB 37.222 37.222 38.167 -0.945 RESID 99 (Y): H 8.624 8.624 7.477 1.147 RESID 100 (E): N 118.804 118.804 118.613 0.191 RESID 100 (E): HA 4.066 4.066 3.955 0.111 RESID 100 (E): C 178.595 178.595 178.429 0.166 RESID 100 (E): CA 59.485 59.485 59.288 0.197 RESID 100 (E): CB 29.795 29.795 29.202 0.593 RESID 100 (E): H 8.348 8.348 8.678 -0.330 RESID 101 (A): N 123.315 123.315 121.796 1.519 RESID 101 (A): HA 4.295 4.295 4.084 0.211 RESID 101 (A): C 181.438 181.438 179.900 1.538 RESID 101 (A): CA 54.858 54.858 54.796 0.062 RESID 101 (A): CB 18.677 18.677 18.381 0.296 RESID 101 (A): H 7.963 7.963 7.986 -0.023 RESID 102 (V): N 120.092 120.092 118.214 1.878 RESID 102 (V): HA 3.777 3.777 3.573 0.204 RESID 102 (V): C 176.958 176.958 177.607 -0.649 RESID 102 (V): CA 67.405 67.405 66.481 0.924 RESID 102 (V): CB 31.836 31.836 31.511 0.325 RESID 102 (V): H 8.321 8.321 7.535 0.786 RESID 103 (K): N 120.226 120.226 119.058 1.168 RESID 103 (K): HA 3.926 3.926 3.999 -0.073 RESID 103 (K): C 178.354 178.354 178.460 -0.106 RESID 103 (K): CA 59.683 59.683 59.368 0.315 RESID 103 (K): CB 32.176 32.176 31.660 0.516 RESID 103 (K): H 8.266 8.266 7.738 0.528 RESID 104 (E): N 116.521 116.521 120.366 -3.845 RESID 104 (E): HA 3.961 3.961 3.965 -0.004 RESID 104 (E): C 178.628 178.628 179.127 -0.499 RESID 104 (E): CA 59.110 59.110 59.601 -0.491 RESID 104 (E): CB 29.725 29.725 28.875 0.850 RESID 104 (E): H 8.027 8.027 8.353 -0.326 RESID 105 (E): N 118.569 118.569 118.737 -0.168 RESID 105 (E): HA 3.900 3.900 4.110 -0.210 RESID 105 (E): C 178.399 178.399 179.317 -0.918 RESID 105 (E): CA 58.265 58.265 58.844 -0.579 RESID 105 (E): CB 29.773 29.773 29.333 0.440 RESID 105 (E): H 7.225 7.225 7.680 -0.455 RESID 106 (L): N 116.938 116.938 119.248 -2.310 RESID 106 (L): HA 4.033 4.033 4.079 -0.046 RESID 106 (L): C 179.770 179.770 179.197 0.573 RESID 106 (L): CA 56.925 56.925 57.373 -0.448 RESID 106 (L): CB 40.285 40.285 41.719 -1.434 RESID 106 (L): H 8.273 8.273 7.256 1.017 RESID 107 (D): N 119.855 119.855 119.501 0.354 RESID 107 (D): HA 4.548 4.548 4.313 0.235 RESID 107 (D): C 177.891 177.891 178.446 -0.555 RESID 107 (D): CA 55.933 55.933 57.733 -1.800 RESID 107 (D): CB 40.714 40.714 40.851 -0.137 RESID 107 (D): H 8.286 8.286 8.880 -0.594 RESID 108 (R): N 118.853 118.853 118.586 0.267 RESID 108 (R): HA 4.081 4.081 4.168 -0.087 RESID 108 (R): C 177.325 177.325 177.908 -0.583 RESID 108 (R): CA 58.009 58.009 58.364 -0.355 RESID 108 (R): CB 30.404 30.404 29.509 0.895 RESID 108 (R): H 7.406 7.406 7.686 -0.280 RESID 109 (D): N 119.636 119.636 117.930 1.706 RESID 109 (D): HA 4.535 4.535 4.507 0.028 RESID 109 (D): C 176.758 176.758 177.553 -0.795 RESID 109 (D): CA 55.238 55.238 56.896 -1.658 RESID 109 (D): CB 40.745 40.745 41.050 -0.305 RESID 109 (D): H 7.853 7.853 7.677 0.176 RESID 110 (I): N 119.905 119.905 118.108 1.797 RESID 110 (I): HA 4.104 4.104 3.930 0.174 RESID 110 (I): C 176.642 176.642 176.933 -0.291 RESID 110 (I): CA 61.776 61.776 63.436 -1.660 RESID 110 (I): CB 38.454 38.454 38.450 0.004 RESID 110 (I): H 7.623 7.623 7.820 -0.197 RESID 111 (V): N 122.938 122.938 121.490 1.448 RESID 111 (V): HA 4.078 4.078 3.883 0.195 RESID 111 (V): C 176.668 176.668 175.506 1.162 RESID 111 (V): CA 63.037 63.037 63.540 -0.503 RESID 111 (V): CB 32.482 32.482 32.449 0.033 RESID 111 (V): H 8.043 8.043 7.812 0.231 RESID 112 (S): N 118.345 118.345 123.179 -4.834 RESID 112 (S): HA 4.417 4.417 4.515 -0.098 RESID 112 (S): C 174.925 174.925 174.273 0.652 RESID 112 (S): CA 58.848 58.848 58.496 0.352 RESID 112 (S): CB 63.551 63.551 63.911 -0.360 RESID 112 (S): H 8.210 8.210 8.370 -0.160 RESID 113 (K): N 122.729 122.729 122.791 -0.062 RESID 113 (K): HA 4.318 4.318 4.186 0.132 RESID 113 (K): CA 56.596 56.596 57.484 -0.888 RESID 113 (K): CB 32.846 32.846 32.623 0.223 RESID 113 (K): H 8.295 8.295 8.675 -0.380 RESID 114 (N): N 119.243 119.243 118.709 0.534 RESID 114 (N): HA 4.678 4.678 4.642 0.036 RESID 114 (N): CA 53.483 53.483 53.067 0.416 RESID 114 (N): CB 38.858 38.858 37.474 1.384 RESID 114 (N): H 8.372 8.372 8.035 0.337 RESID 115 (N): N 119.155 119.155 122.067 -2.912 RESID 115 (N): HA 4.682 4.682 4.903 -0.221 RESID 115 (N): C 174.877 174.877 173.853 1.024 RESID 115 (N): CA 53.483 53.483 53.399 0.084 RESID 115 (N): CB 38.858 38.858 39.294 -0.436 RESID 115 (N): H 8.372 8.372 8.040 0.332 RESID 116 (A): N 123.743 123.743 125.472 -1.729 RESID 116 (A): HA 4.329 4.329 4.440 -0.111 RESID 116 (A): C 177.574 177.574 176.224 1.350 RESID 116 (A): CA 52.693 52.693 52.225 0.468 RESID 116 (A): CB 19.347 19.347 20.512 -1.165 RESID 116 (A): H 8.116 8.116 8.498 -0.382 RESID 117 (E): N 120.161 120.161 122.686 -2.525 RESID 117 (E): HA 4.273 4.273 4.625 -0.352 RESID 117 (E): C 175.557 175.557 175.552 0.005 RESID 117 (E): CA 56.659 56.659 55.888 0.771 RESID 117 (E): CB 30.154 30.154 28.637 1.517 RESID 117 (E): H 8.220 8.220 8.635 -0.415 N HA C CA CB H RESID 3 (M): -0.105 -0.093 -1.206 1.829 -0.125 0.672 RESID 4 (G): -1.633 ----- -0.466 0.466 ----- -0.865 RESID 5 (N): -0.410 0.082 -0.444 -0.280 0.773 0.165 RESID 6 (E): 2.282 0.092 0.362 0.270 -0.031 0.325 RESID 7 (Y): 0.752 0.003 0.164 -0.008 -0.855 0.691 RESID 8 (K): -1.354 -0.004 -0.070 -0.392 -0.158 -0.734 RESID 9 (D): 1.085 0.006 0.398 0.666 0.957 -0.227 RESID 10 (N): 0.793 0.005 ----- -0.209 0.450 0.558 RESID 11 (A): ----- 0.194 ----- 0.035 -0.329 ----- RESID 12 (Y): 0.630 -0.092 2.272 -1.132 2.102 0.350 RESID 13 (I): -5.419 0.022 -0.293 0.812 -0.725 -0.041 RESID 14 (Y): -4.387 -0.273 -0.934 -1.130 0.748 0.150 RESID 15 (I): -0.639 -0.904 -1.140 0.168 0.064 -0.100 RESID 16 (G): 1.011 ----- -0.156 -0.127 ----- 0.743 RESID 17 (N): -0.936 0.124 0.518 -0.581 0.053 0.146 RESID 18 (L): -4.595 -0.255 1.476 -1.108 -0.285 0.243 RESID 19 (N): 2.491 -0.220 1.088 1.422 -0.362 0.279 RESID 20 (R): 8.099 -0.147 -1.168 0.041 -0.387 0.197 RESID 21 (E): 1.680 0.123 1.009 0.180 1.718 0.615 RESID 22 (L): -5.747 0.026 1.910 1.025 0.786 -0.021 RESID 23 (T): -3.939 -0.358 0.102 0.569 1.279 -0.435 RESID 24 (E): -2.010 -0.385 -0.089 2.929 -1.713 0.801 RESID 25 (G): -2.379 ----- -0.917 0.738 ----- -0.169 RESID 26 (D): -0.401 0.117 -0.410 -0.110 1.062 0.326 RESID 27 (I): -1.685 -0.266 0.258 0.393 -0.147 0.599 RESID 28 (L): -1.750 -0.041 0.816 0.207 0.506 0.235 RESID 29 (T): 7.050 0.024 -1.122 0.112 -0.349 0.447 RESID 30 (V): -0.781 -0.195 2.455 0.436 1.442 -0.467 RESID 31 (F): -6.362 -0.909 1.152 1.619 -1.450 -0.208 RESID 32 (S): 2.747 0.682 -3.947 1.784 1.214 -0.312 RESID 33 (E): -1.269 -1.814 -3.304 1.147 -1.382 -0.757 RESID 34 (Y): -7.682 -0.375 -2.058 -0.769 -0.589 -1.638 RESID 35 (G): -2.506 ----- -1.818 -0.399 ----- -0.053 RESID 36 (V): -0.804 -0.128 ----- 0.820 0.868 -0.021 RESID 37 (P): ----- 0.464 ----- -0.423 0.704 ----- RESID 38 (V): -3.876 0.328 ----- -1.615 -0.087 0.449 RESID 39 (D): -1.088 -0.239 1.018 0.431 -0.525 -0.185 RESID 40 (V): -1.701 -0.264 -2.742 0.213 -0.446 -0.900 RESID 41 (I): 3.124 0.227 2.721 2.335 1.027 0.051 RESID 42 (L): 3.744 -0.313 -0.926 0.465 -0.955 -0.482 RESID 43 (S): 1.769 -0.683 0.569 1.329 0.008 -0.646 RESID 44 (R): 2.107 -0.267 -0.438 -0.282 0.864 0.498 RESID 45 (D): 2.537 -0.356 0.798 1.960 0.211 0.380 RESID 46 (E): 2.254 -0.221 -1.413 0.590 -0.106 0.219 RESID 47 (N): -0.787 0.187 0.131 0.306 0.425 0.266 RESID 48 (T): -4.503 -0.034 0.665 -0.314 1.024 0.414 RESID 49 (G): 2.114 ----- -0.114 0.043 ----- 0.849 RESID 50 (E): 1.311 -0.048 0.773 1.272 0.751 -0.029 RESID 51 (S): -0.865 -0.007 1.265 0.014 0.962 0.045 RESID 52 (Q): -4.996 0.077 1.170 -0.404 0.091 0.418 RESID 53 (G): -1.118 ----- -1.126 1.742 ----- 1.222 RESID 54 (F): -5.982 0.091 -1.803 0.131 -2.025 -0.395 RESID 55 (A): 1.085 0.211 -1.453 -1.208 2.979 0.242 RESID 56 (Y): -1.284 -0.218 0.972 -0.945 -0.315 -0.019 RESID 57 (L): 0.923 -0.803 -2.034 0.938 0.368 -0.405 RESID 58 (K): 8.094 -0.407 0.105 -0.509 1.366 -0.930 RESID 59 (Y): 3.711 0.276 ----- -0.112 2.770 0.422 RESID 60 (E): 0.609 -0.150 -1.186 0.024 0.581 0.516 RESID 61 (D): 0.119 0.094 -0.091 -2.066 0.788 -0.076 RESID 62 (Q): 1.188 0.094 0.648 -0.104 -1.017 0.122 RESID 63 (R): 2.480 -0.389 0.117 0.020 ----- 0.026 RESID 64 (S): 1.232 -0.452 0.000 2.908 ----- 0.341 RESID 65 (T): -8.732 -0.395 -1.021 -1.451 -0.418 0.180 RESID 66 (I): 1.508 -0.168 -0.335 -0.972 0.735 -1.368 RESID 67 (L): -5.724 -0.067 0.871 -0.179 0.561 -0.580 RESID 68 (A): -0.323 -0.004 -0.535 1.040 0.663 0.656 RESID 69 (V): -0.295 -0.343 0.841 -0.349 -0.003 0.609 RESID 70 (D): 1.800 -0.424 1.007 1.198 -1.102 0.242 RESID 71 (N): -5.338 0.256 0.458 1.138 1.883 -0.403 RESID 72 (L): -1.881 0.359 1.202 -0.875 0.045 0.641 RESID 73 (N): 1.033 -0.257 0.713 1.589 0.838 -0.577 RESID 74 (G): 1.297 ----- -1.161 0.872 ----- 0.926 RESID 75 (F): 0.156 -0.145 0.168 0.586 1.372 0.055 RESID 76 (K): -1.127 0.104 -0.304 0.719 0.615 -0.279 RESID 77 (I): -7.747 0.161 1.655 -0.324 1.007 -1.036 RESID 78 (G): 3.143 ----- 0.918 1.887 ----- 1.127 RESID 79 (G): -0.029 ----- -0.879 0.283 ----- 0.638 RESID 80 (R): -3.033 0.117 0.444 0.169 1.268 -0.383 RESID 81 (A): -1.637 -1.059 -0.024 0.513 -0.596 0.048 RESID 82 (L): 3.910 -0.400 1.217 1.663 1.117 0.896 RESID 83 (K): 2.027 -0.285 -0.822 0.638 -0.572 -0.953 RESID 84 (I): -0.909 0.240 0.629 -1.959 -1.236 0.454 RESID 85 (D): -0.298 -0.145 0.997 1.101 0.618 -0.303 RESID 86 (H): 2.183 -0.681 0.437 1.608 0.180 0.129 RESID 87 (T): -1.039 0.142 ----- 0.627 -1.508 -0.660 RESID 88 (F): -1.415 0.333 2.522 -1.185 0.944 -0.306 RESID 89 (Y): -1.909 -0.567 -0.975 1.851 0.472 0.639 RESID 90 (R): 6.246 0.303 ----- -1.645 1.216 -1.453 RESID 91 (P): ----- 0.277 0.026 0.110 1.615 ----- RESID 92 (K): -4.310 0.411 ----- -1.411 1.691 0.883 RESID 93 (R): ----- 0.041 0.332 0.754 0.361 ----- RESID 94 (S): -2.207 0.000 0.486 -0.657 -0.513 0.180 RESID 95 (L): 1.290 0.134 -2.203 0.223 1.065 -0.924 RESID 96 (Q): -1.197 -0.108 -0.041 1.829 0.837 -0.236 RESID 97 (K): -2.992 0.067 0.110 0.974 -0.199 0.251 RESID 98 (Y): 2.739 0.007 -0.174 0.278 -0.618 -0.386 RESID 99 (Y): 0.659 1.189 ----- -3.543 -0.945 1.147 RESID 100 (E): 0.191 0.111 0.166 0.197 0.593 -0.330 RESID 101 (A): 1.519 0.211 1.538 0.062 0.296 -0.023 RESID 102 (V): 1.878 0.204 -0.649 0.924 0.325 0.786 RESID 103 (K): 1.168 -0.073 -0.106 0.315 0.516 0.528 RESID 104 (E): -3.845 -0.004 -0.499 -0.491 0.850 -0.326 RESID 105 (E): -0.168 -0.210 -0.918 -0.579 0.440 -0.455 RESID 106 (L): -2.310 -0.046 0.573 -0.448 -1.434 1.017 RESID 107 (D): 0.354 0.235 -0.555 -1.800 -0.137 -0.594 RESID 108 (R): 0.267 -0.087 -0.583 -0.355 0.895 -0.280 RESID 109 (D): 1.706 0.028 -0.795 -1.658 -0.305 0.176 RESID 110 (I): 1.797 0.174 -0.291 -1.660 0.004 -0.197 RESID 111 (V): 1.448 0.195 1.162 -0.503 0.033 0.231 RESID 112 (S): -4.834 -0.098 0.652 0.352 -0.360 -0.160 RESID 113 (K): -0.062 0.132 ----- -0.888 0.223 -0.380 RESID 114 (N): 0.534 0.036 ----- 0.416 1.384 0.337 RESID 115 (N): -2.912 -0.221 1.024 0.084 -0.436 0.332 RESID 116 (A): -1.729 -0.111 1.350 0.468 -1.165 -0.382 RESID 117 (E): -2.525 -0.352 0.005 0.771 1.517 -0.415 DATA CS_STAT_INFO N RMS: 3.087 ppm Count: 111 Average Difference: 0.429 +/- 3.071 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 125 Average Difference: 0.060 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.160 ppm Count: 104 Average Difference: -0.008 +/- 1.166 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 116 Average Difference: -0.178 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 0.967 ppm Count: 105 Average Difference: -0.276 +/- 0.932 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 111 Average Difference: -0.033 +/- 0.568 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.239 0.101 RESID 2 (A): C 177.830 177.830 175.160 2.670 RESID 2 (A): CA 52.693 52.693 51.731 0.962 RESID 2 (A): CB 19.359 19.359 19.544 -0.185 RESID 3 (M): N 119.580 119.580 121.967 -2.387 RESID 3 (M): HA 4.482 4.482 4.930 -0.448 RESID 3 (M): C 176.714 176.714 176.013 0.701 RESID 3 (M): CA 55.590 55.590 54.054 1.536 RESID 3 (M): CB 32.922 32.922 33.322 -0.400 RESID 3 (M): H 8.451 8.451 8.055 0.396 RESID 4 (G): N 109.951 109.951 110.311 -0.360 RESID 4 (G): C 174.082 174.082 175.005 -0.923 RESID 4 (G): CA 45.466 45.466 45.904 -0.438 RESID 4 (G): H 8.400 8.400 10.012 -1.612 RESID 5 (N): N 118.667 118.667 118.944 -0.277 RESID 5 (N): HA 4.684 4.684 4.641 0.043 RESID 5 (N): C 175.489 175.489 175.956 -0.467 RESID 5 (N): CA 53.501 53.501 54.454 -0.953 RESID 5 (N): CB 38.966 38.966 38.172 0.794 RESID 5 (N): H 8.378 8.378 8.984 -0.606 RESID 6 (E): N 120.908 120.908 118.460 2.448 RESID 6 (E): HA 4.166 4.166 3.930 0.236 RESID 6 (E): C 176.336 176.336 176.872 -0.536 RESID 6 (E): CA 57.269 57.269 58.516 -1.247 RESID 6 (E): CB 29.736 29.736 29.246 0.490 RESID 6 (E): H 8.620 8.620 8.469 0.151 RESID 7 (Y): N 120.339 120.339 118.686 1.653 RESID 7 (Y): HA 4.500 4.500 4.661 -0.161 RESID 7 (Y): C 175.808 175.808 175.733 0.075 RESID 7 (Y): CA 58.151 58.151 56.541 1.610 RESID 7 (Y): CB 38.194 38.194 37.000 1.194 RESID 7 (Y): H 8.045 8.045 7.985 0.060 RESID 8 (K): N 121.700 121.700 123.721 -2.021 RESID 8 (K): HA 4.150 4.150 3.480 0.670 RESID 8 (K): C 175.868 175.868 175.731 0.137 RESID 8 (K): CA 56.562 56.562 57.005 -0.443 RESID 8 (K): CB 33.158 33.158 32.293 0.865 RESID 8 (K): H 7.829 7.829 8.360 -0.531 RESID 9 (D): N 119.811 119.811 115.458 4.353 RESID 9 (D): HA 4.638 4.638 4.507 0.131 RESID 9 (D): C 175.972 175.972 176.172 -0.200 RESID 9 (D): CA 54.624 54.624 54.236 0.388 RESID 9 (D): CB 41.539 41.539 40.271 1.268 RESID 9 (D): H 8.137 8.137 8.133 0.004 RESID 10 (N): N 119.794 119.794 120.587 -0.793 RESID 10 (N): HA 4.972 4.972 4.873 0.099 RESID 10 (N): CA 52.845 52.845 53.399 -0.554 RESID 10 (N): CB 38.759 38.759 38.392 0.367 RESID 10 (N): H 8.292 8.292 7.569 0.723 RESID 11 (A): HA 4.603 4.603 4.416 0.187 RESID 11 (A): CA 53.249 53.249 53.438 -0.189 RESID 11 (A): CB 19.188 19.188 19.510 -0.322 RESID 12 (Y): N 118.889 118.889 118.864 0.025 RESID 12 (Y): HA 5.144 5.144 5.092 0.052 RESID 12 (Y): C 177.773 177.773 175.760 2.013 RESID 12 (Y): CA 57.183 57.183 58.731 -1.548 RESID 12 (Y): CB 42.582 42.582 39.372 3.210 RESID 12 (Y): H 8.057 8.057 7.994 0.063 RESID 13 (I): N 112.765 112.765 118.452 -5.687 RESID 13 (I): HA 5.154 5.154 5.160 -0.006 RESID 13 (I): C 174.312 174.312 174.491 -0.179 RESID 13 (I): CA 60.036 60.036 59.051 0.985 RESID 13 (I): CB 39.896 39.896 41.207 -1.311 RESID 13 (I): H 9.310 9.310 9.440 -0.130 RESID 14 (Y): N 124.417 124.417 127.924 -3.507 RESID 14 (Y): HA 4.707 4.707 4.801 -0.094 RESID 14 (Y): C 173.058 173.058 173.759 -0.701 RESID 14 (Y): CA 56.212 56.212 57.036 -0.824 RESID 14 (Y): CB 40.219 40.219 39.748 0.471 RESID 14 (Y): H 9.252 9.252 9.108 0.144 RESID 15 (I): N 127.660 127.660 128.291 -0.631 RESID 15 (I): HA 4.265 4.265 4.803 -0.538 RESID 15 (I): C 173.705 173.705 174.385 -0.680 RESID 15 (I): CA 59.486 59.486 59.674 -0.188 RESID 15 (I): CB 40.002 40.002 38.322 1.681 RESID 15 (I): H 8.558 8.558 8.674 -0.116 RESID 16 (G): N 112.792 112.792 115.434 -2.642 RESID 16 (G): C 173.110 173.110 173.072 0.038 RESID 16 (G): CA 43.249 43.249 44.277 -1.028 RESID 16 (G): H 9.516 9.516 8.361 1.155 RESID 17 (N): N 115.139 115.139 120.191 -5.052 RESID 17 (N): HA 4.396 4.396 4.652 -0.256 RESID 17 (N): C 174.854 174.854 173.273 1.581 RESID 17 (N): CA 53.236 53.236 53.637 -0.401 RESID 17 (N): CB 37.933 37.933 38.972 -1.039 RESID 17 (N): H 8.511 8.511 7.840 0.671 RESID 18 (L): N 114.660 114.660 121.711 -7.051 RESID 18 (L): HA 4.036 4.036 4.567 -0.531 RESID 18 (L): C 178.161 178.161 175.675 2.486 RESID 18 (L): CA 53.884 53.884 53.145 0.739 RESID 18 (L): CB 42.562 42.562 44.748 -2.186 RESID 18 (L): H 7.839 7.839 8.074 -0.235 RESID 19 (N): N 122.707 122.707 118.843 3.864 RESID 19 (N): HA 4.363 4.363 4.611 -0.248 RESID 19 (N): C 178.037 178.037 176.844 1.193 RESID 19 (N): CA 54.604 54.604 52.718 1.886 RESID 19 (N): CB 38.812 38.812 40.168 -1.356 RESID 19 (N): H 8.779 8.779 8.516 0.263 RESID 20 (R): N 128.724 128.724 123.088 5.636 RESID 20 (R): HA 3.853 3.853 3.869 -0.016 RESID 20 (R): C 175.612 175.612 176.512 -0.900 RESID 20 (R): CA 58.774 58.774 59.039 -0.265 RESID 20 (R): CB 29.684 29.684 30.066 -0.382 RESID 20 (R): H 8.954 8.954 8.759 0.195 RESID 21 (E): N 117.609 117.609 114.924 2.685 RESID 21 (E): HA 4.273 4.273 4.191 0.082 RESID 21 (E): C 177.285 177.285 176.604 0.681 RESID 21 (E): CA 56.782 56.782 56.073 0.709 RESID 21 (E): CB 30.498 30.498 28.837 1.661 RESID 21 (E): H 9.092 9.092 8.232 0.860 RESID 22 (L): N 116.169 116.169 123.650 -7.481 RESID 22 (L): HA 4.556 4.556 4.389 0.167 RESID 22 (L): C 178.328 178.328 176.235 2.093 RESID 22 (L): CA 55.656 55.656 55.075 0.580 RESID 22 (L): CB 42.226 42.226 41.256 0.970 RESID 22 (L): H 7.208 7.208 7.959 -0.751 RESID 23 (T): N 113.733 113.733 118.909 -5.176 RESID 23 (T): HA 4.349 4.349 4.569 -0.220 RESID 23 (T): C 175.225 175.225 175.304 -0.079 RESID 23 (T): CA 59.960 59.960 59.786 0.174 RESID 23 (T): CB 72.172 72.172 71.129 1.043 RESID 23 (T): H 8.732 8.732 8.244 0.488 RESID 24 (E): N 119.838 119.838 121.522 -1.684 RESID 24 (E): HA 3.657 3.657 4.092 -0.435 RESID 24 (E): C 178.983 178.983 178.499 0.484 RESID 24 (E): CA 63.571 63.571 60.736 2.835 RESID 24 (E): CB 27.346 27.346 29.377 -2.031 RESID 24 (E): H 9.761 9.761 8.892 0.869 RESID 25 (G): N 104.462 104.462 105.740 -1.278 RESID 25 (G): C 175.139 175.139 175.485 -0.346 RESID 25 (G): CA 47.605 47.605 46.646 0.959 RESID 25 (G): H 8.486 8.486 8.533 -0.047 RESID 26 (D): N 123.296 123.296 123.085 0.211 RESID 26 (D): HA 4.570 4.570 4.536 0.034 RESID 26 (D): C 178.135 178.135 178.178 -0.043 RESID 26 (D): CA 57.812 57.812 57.198 0.614 RESID 26 (D): CB 41.885 41.885 41.049 0.836 RESID 26 (D): H 7.960 7.960 7.560 0.400 RESID 27 (I): N 118.853 118.853 120.920 -2.067 RESID 27 (I): HA 3.607 3.607 3.782 -0.175 RESID 27 (I): C 178.424 178.424 178.330 0.094 RESID 27 (I): CA 65.741 65.741 64.952 0.789 RESID 27 (I): CB 37.712 37.712 37.796 -0.084 RESID 27 (I): H 8.159 8.159 7.655 0.504 RESID 28 (L): N 118.549 118.549 120.541 -1.992 RESID 28 (L): HA 3.904 3.904 4.066 -0.162 RESID 28 (L): C 180.057 180.057 179.611 0.446 RESID 28 (L): CA 58.531 58.531 58.642 -0.111 RESID 28 (L): CB 41.945 41.945 40.908 1.037 RESID 28 (L): H 8.414 8.414 8.324 0.090 RESID 29 (T): N 122.156 122.156 115.111 7.045 RESID 29 (T): HA 4.032 4.032 4.000 0.032 RESID 29 (T): C 175.113 175.113 175.935 -0.822 RESID 29 (T): CA 66.754 66.754 66.070 0.684 RESID 29 (T): CB 68.490 68.490 68.922 -0.432 RESID 29 (T): H 8.715 8.715 7.747 0.968 RESID 30 (V): N 116.487 116.487 120.324 -3.837 RESID 30 (V): HA 3.831 3.831 3.866 -0.035 RESID 30 (V): C 179.968 179.968 177.887 2.081 RESID 30 (V): CA 65.515 65.515 65.544 -0.029 RESID 30 (V): CB 33.044 33.044 31.848 1.196 RESID 30 (V): H 7.713 7.713 7.858 -0.145 RESID 31 (F): N 113.658 113.658 119.328 -5.670 RESID 31 (F): HA 3.867 3.867 4.767 -0.900 RESID 31 (F): C 179.577 179.577 178.635 0.942 RESID 31 (F): CA 62.403 62.403 60.034 2.369 RESID 31 (F): CB 37.313 37.313 38.365 -1.052 RESID 31 (F): H 8.876 8.876 9.114 -0.238 RESID 32 (S): N 118.635 118.635 116.322 2.313 RESID 32 (S): HA 5.381 5.381 4.714 0.667 RESID 32 (S): C 172.662 172.662 176.416 -3.754 RESID 32 (S): CA 61.338 61.338 61.182 0.156 RESID 32 (S): CB 63.875 63.875 62.923 0.952 RESID 32 (S): H 8.106 8.106 8.464 -0.358 RESID 33 (E): N 121.234 121.234 121.541 -0.307 RESID 33 (E): HA 2.157 2.157 4.031 -1.874 RESID 33 (E): C 174.223 174.223 176.593 -2.370 RESID 33 (E): CA 59.640 59.640 57.788 1.852 RESID 33 (E): CB 27.831 27.831 29.306 -1.475 RESID 33 (E): H 6.964 6.964 7.604 -0.640 RESID 34 (Y): N 107.930 107.930 117.133 -9.203 RESID 34 (Y): HA 4.153 4.153 4.632 -0.479 RESID 34 (Y): C 173.208 173.208 174.504 -1.296 RESID 34 (Y): CA 57.329 57.329 57.268 0.061 RESID 34 (Y): CB 38.878 38.878 39.118 -0.240 RESID 34 (Y): H 6.229 6.229 7.628 -1.399 RESID 35 (G): N 103.542 103.542 105.551 -2.009 RESID 35 (G): C 170.379 170.379 172.142 -1.763 RESID 35 (G): CA 44.679 44.679 44.957 -0.278 RESID 35 (G): H 7.257 7.257 7.579 -0.322 RESID 36 (V): N 120.446 120.446 121.825 -1.379 RESID 36 (V): HA 4.504 4.504 4.506 -0.002 RESID 36 (V): CA 59.715 59.715 59.082 0.633 RESID 36 (V): CB 34.031 34.031 33.324 0.707 RESID 36 (V): H 8.438 8.438 8.559 -0.121 RESID 37 (P): HA 4.703 4.703 4.020 0.683 RESID 37 (P): CA 62.374 62.374 62.965 -0.591 RESID 37 (P): CB 32.071 32.071 31.555 0.516 RESID 38 (V): N 113.929 113.929 116.717 -2.788 RESID 38 (V): HA 4.482 4.482 4.237 0.245 RESID 38 (V): CA 60.454 60.454 61.690 -1.236 RESID 38 (V): CB 32.504 32.504 32.871 -0.367 RESID 38 (V): H 8.966 8.966 8.340 0.626 RESID 39 (D): N 118.213 118.213 120.128 -1.915 RESID 39 (D): HA 4.675 4.675 4.943 -0.268 RESID 39 (D): C 174.637 174.637 173.816 0.821 RESID 39 (D): CA 54.688 54.688 53.876 0.812 RESID 39 (D): CB 43.807 43.807 44.710 -0.903 RESID 39 (D): H 7.500 7.500 7.796 -0.296 RESID 40 (V): N 121.576 121.576 123.677 -2.101 RESID 40 (V): HA 4.991 4.991 4.848 0.143 RESID 40 (V): C 170.562 170.562 173.997 -3.435 RESID 40 (V): CA 60.358 60.358 60.294 0.064 RESID 40 (V): CB 34.219 34.219 35.218 -0.999 RESID 40 (V): H 7.657 7.657 8.390 -0.733 RESID 41 (I): N 125.384 125.384 125.520 -0.136 RESID 41 (I): HA 4.818 4.818 4.591 0.227 RESID 41 (I): C 175.425 175.425 173.253 2.172 RESID 41 (I): CA 61.490 61.490 59.310 2.180 RESID 41 (I): CB 42.556 42.556 40.877 1.679 RESID 41 (I): H 8.901 8.901 9.049 -0.148 RESID 42 (L): N 128.888 128.888 127.593 1.295 RESID 42 (L): HA 4.461 4.461 4.793 -0.332 RESID 42 (L): C 174.934 174.934 175.694 -0.760 RESID 42 (L): CA 53.377 53.377 52.981 0.396 RESID 42 (L): CB 43.539 43.539 43.891 -0.352 RESID 42 (L): H 8.344 8.344 9.094 -0.750 RESID 43 (S): N 122.818 122.818 122.166 0.652 RESID 43 (S): HA 3.876 3.876 4.509 -0.633 RESID 43 (S): C 173.869 173.869 172.975 0.894 RESID 43 (S): CA 59.688 59.688 58.344 1.344 RESID 43 (S): CB 62.673 62.673 63.165 -0.492 RESID 43 (S): H 8.362 8.362 8.906 -0.544 RESID 44 (R): N 128.045 128.045 124.670 3.375 RESID 44 (R): HA 4.829 4.829 4.855 -0.026 RESID 44 (R): C 175.031 175.031 174.704 0.327 RESID 44 (R): CA 54.062 54.062 53.759 0.303 RESID 44 (R): CB 34.298 34.298 33.464 0.834 RESID 44 (R): H 8.079 8.079 7.628 0.451 RESID 45 (D): N 123.491 123.491 121.013 2.478 RESID 45 (D): HA 4.237 4.237 4.444 -0.207 RESID 45 (D): C 177.487 177.487 176.970 0.517 RESID 45 (D): CA 54.917 54.917 54.906 0.011 RESID 45 (D): CB 43.611 43.611 42.655 0.956 RESID 45 (D): H 8.663 8.663 8.570 0.093 RESID 46 (E): N 125.446 125.446 125.266 0.180 RESID 46 (E): HA 3.907 3.907 4.069 -0.162 RESID 46 (E): C 175.655 175.655 176.860 -1.205 RESID 46 (E): CA 58.873 58.873 58.128 0.745 RESID 46 (E): CB 29.654 29.654 29.914 -0.260 RESID 46 (E): H 9.007 9.007 8.710 0.297 RESID 47 (N): N 115.343 115.343 116.266 -0.923 RESID 47 (N): HA 4.884 4.884 4.745 0.139 RESID 47 (N): C 176.665 176.665 176.617 0.048 RESID 47 (N): CA 54.939 54.939 54.703 0.235 RESID 47 (N): CB 40.230 40.230 40.704 -0.474 RESID 47 (N): H 8.947 8.947 8.717 0.230 RESID 48 (T): N 107.604 107.604 112.630 -5.026 RESID 48 (T): HA 4.468 4.468 4.532 -0.064 RESID 48 (T): C 176.465 176.465 175.040 1.425 RESID 48 (T): CA 61.555 61.555 62.001 -0.446 RESID 48 (T): CB 71.342 71.342 70.410 0.932 RESID 48 (T): H 8.450 8.450 8.799 -0.349 RESID 49 (G): N 111.809 111.809 110.892 0.917 RESID 49 (G): C 173.193 173.193 173.253 -0.060 RESID 49 (G): CA 45.723 45.723 45.753 -0.030 RESID 49 (G): H 8.632 8.632 7.740 0.892 RESID 50 (E): N 120.089 120.089 117.882 2.207 RESID 50 (E): HA 4.133 4.133 4.319 -0.186 RESID 50 (E): C 176.586 176.586 175.581 1.005 RESID 50 (E): CA 56.532 56.532 54.538 1.994 RESID 50 (E): CB 31.084 31.084 30.412 0.672 RESID 50 (E): H 7.825 7.825 7.874 -0.049 RESID 51 (S): N 115.686 115.686 117.362 -1.676 RESID 51 (S): HA 4.273 4.273 4.434 -0.161 RESID 51 (S): C 176.516 176.516 175.347 1.169 RESID 51 (S): CA 58.415 58.415 57.843 0.573 RESID 51 (S): CB 64.668 64.668 63.546 1.122 RESID 51 (S): H 8.871 8.871 8.911 -0.040 RESID 52 (Q): N 123.284 123.284 128.042 -4.758 RESID 52 (Q): HA 4.491 4.491 4.321 0.170 RESID 52 (Q): C 177.471 177.471 176.664 0.807 RESID 52 (Q): CA 55.147 55.147 55.737 -0.590 RESID 52 (Q): CB 29.880 29.880 29.587 0.293 RESID 52 (Q): H 9.103 9.103 8.523 0.580 RESID 53 (G): N 105.865 105.865 106.921 -1.056 RESID 53 (G): C 172.010 172.010 172.748 -0.738 RESID 53 (G): CA 46.645 46.645 45.081 1.564 RESID 53 (G): H 8.888 8.888 7.692 1.196 RESID 54 (F): N 112.097 112.097 117.926 -5.829 RESID 54 (F): HA 5.346 5.346 5.287 0.059 RESID 54 (F): C 171.548 171.548 173.285 -1.737 RESID 54 (F): CA 55.671 55.671 55.721 -0.050 RESID 54 (F): CB 40.680 40.680 42.539 -1.859 RESID 54 (F): H 6.879 6.879 7.122 -0.243 RESID 55 (A): N 122.332 122.332 121.676 0.656 RESID 55 (A): HA 5.123 5.123 5.052 0.071 RESID 55 (A): C 173.074 173.074 174.580 -1.506 RESID 55 (A): CA 49.529 49.529 50.828 -1.299 RESID 55 (A): CB 25.739 25.739 22.815 2.924 RESID 55 (A): H 9.051 9.051 8.905 0.146 RESID 56 (Y): N 115.022 115.022 116.226 -1.204 RESID 56 (Y): HA 5.674 5.674 5.821 -0.147 RESID 56 (Y): C 175.292 175.292 174.285 1.007 RESID 56 (Y): CA 55.581 55.581 56.527 -0.946 RESID 56 (Y): CB 42.347 42.347 43.098 -0.751 RESID 56 (Y): H 9.007 9.007 8.983 0.024 RESID 57 (L): N 122.695 122.695 121.488 1.207 RESID 57 (L): HA 4.759 4.759 5.338 -0.579 RESID 57 (L): C 172.173 172.173 173.981 -1.808 RESID 57 (L): CA 54.816 54.816 53.741 1.075 RESID 57 (L): CB 46.906 46.906 46.460 0.446 RESID 57 (L): H 8.648 8.648 8.944 -0.296 RESID 58 (K): N 125.954 125.954 119.619 6.335 RESID 58 (K): HA 4.465 4.465 4.785 -0.320 RESID 58 (K): C 174.900 174.900 174.283 0.617 RESID 58 (K): CA 54.623 54.623 55.153 -0.530 RESID 58 (K): CB 36.546 36.546 35.765 0.781 RESID 58 (K): H 7.948 7.948 8.713 -0.765 RESID 59 (Y): N 126.396 126.396 121.195 5.201 RESID 59 (Y): HA 5.100 5.100 4.931 0.169 RESID 59 (Y): CA 57.974 57.974 56.968 1.006 RESID 59 (Y): CB 42.498 42.498 40.325 2.174 RESID 59 (Y): H 9.007 9.007 8.188 0.819 RESID 60 (E): N 120.848 120.848 122.762 -1.914 RESID 60 (E): HA 3.873 3.873 4.459 -0.586 RESID 60 (E): C 175.081 175.081 175.138 -0.057 RESID 60 (E): CA 59.053 59.053 56.531 2.522 RESID 60 (E): CB 30.867 30.867 29.123 1.744 RESID 60 (E): H 8.973 8.973 9.106 -0.133 RESID 61 (D): N 117.604 117.604 120.863 -3.259 RESID 61 (D): HA 4.866 4.866 4.619 0.247 RESID 61 (D): C 176.598 176.598 175.004 1.594 RESID 61 (D): CA 51.112 51.112 54.528 -3.416 RESID 61 (D): CB 43.424 43.424 42.344 1.079 RESID 61 (D): H 8.017 8.017 7.718 0.299 RESID 62 (Q): N 126.427 126.427 125.028 1.399 RESID 62 (Q): HA 4.270 4.270 4.195 0.075 RESID 62 (Q): C 178.514 178.514 177.608 0.906 RESID 62 (Q): CA 58.505 58.505 58.406 0.099 RESID 62 (Q): CB 27.973 27.973 29.138 -1.165 RESID 62 (Q): H 9.007 9.007 8.811 0.196 RESID 63 (R): N 121.369 121.369 119.818 1.551 RESID 63 (R): HA 3.720 3.720 4.049 -0.329 RESID 63 (R): C 178.566 178.566 178.626 -0.060 RESID 63 (R): CA 59.082 59.082 59.724 -0.641 RESID 63 (R): H 9.013 9.013 9.000 0.013 RESID 64 (S): N 115.216 115.216 114.560 0.656 RESID 64 (S): HA 3.746 3.746 4.151 -0.405 RESID 64 (S): C 175.695 175.695 176.007 -0.312 RESID 64 (S): CA 63.651 63.651 61.463 2.188 RESID 64 (S): H 8.207 8.207 7.607 0.600 RESID 65 (T): N 111.402 111.402 120.103 -8.701 RESID 65 (T): HA 3.785 3.785 4.200 -0.415 RESID 65 (T): C 175.556 175.556 176.317 -0.761 RESID 65 (T): CA 66.178 66.178 67.631 -1.453 RESID 65 (T): CB 68.414 68.414 68.761 -0.347 RESID 65 (T): H 7.640 7.640 7.322 0.318 RESID 66 (I): N 122.905 122.905 121.716 1.189 RESID 66 (I): HA 3.702 3.702 3.880 -0.178 RESID 66 (I): C 177.292 177.292 177.734 -0.442 RESID 66 (I): CA 64.254 64.254 65.285 -1.031 RESID 66 (I): CB 38.399 38.399 37.782 0.617 RESID 66 (I): H 6.702 6.702 8.184 -1.482 RESID 67 (L): N 114.425 114.425 121.043 -6.618 RESID 67 (L): HA 3.730 3.730 3.938 -0.208 RESID 67 (L): C 179.641 179.641 178.114 1.527 RESID 67 (L): CA 57.587 57.587 57.608 -0.021 RESID 67 (L): CB 41.682 41.682 41.259 0.423 RESID 67 (L): H 6.975 6.975 8.125 -1.150 RESID 68 (A): N 120.639 120.639 121.812 -1.173 RESID 68 (A): HA 3.435 3.435 3.367 0.068 RESID 68 (A): C 179.087 179.087 179.683 -0.596 RESID 68 (A): CA 55.736 55.736 54.900 0.836 RESID 68 (A): CB 19.013 19.013 18.185 0.828 RESID 68 (A): H 8.225 8.225 8.043 0.182 RESID 69 (V): N 118.866 118.866 117.803 1.063 RESID 69 (V): HA 3.239 3.239 3.568 -0.329 RESID 69 (V): C 178.798 178.798 177.492 1.306 RESID 69 (V): CA 67.025 67.025 67.197 -0.172 RESID 69 (V): CB 31.837 31.837 31.432 0.405 RESID 69 (V): H 8.162 8.162 7.703 0.459 RESID 70 (D): N 117.230 117.230 116.751 0.479 RESID 70 (D): HA 4.054 4.054 4.498 -0.444 RESID 70 (D): C 178.297 178.297 176.655 1.642 RESID 70 (D): CA 57.269 57.269 56.398 0.871 RESID 70 (D): CB 39.622 39.622 41.810 -2.188 RESID 70 (D): H 8.262 8.262 7.989 0.273 RESID 71 (N): N 111.214 111.214 116.442 -5.228 RESID 71 (N): HA 4.863 4.863 4.695 0.168 RESID 71 (N): C 176.614 176.614 176.677 -0.063 RESID 71 (N): CA 55.601 55.601 54.431 1.170 RESID 71 (N): CB 41.600 41.600 40.044 1.556 RESID 71 (N): H 7.541 7.541 8.135 -0.594 RESID 72 (L): N 116.127 116.127 119.016 -2.889 RESID 72 (L): HA 4.649 4.649 4.236 0.413 RESID 72 (L): C 177.465 177.465 176.241 1.224 RESID 72 (L): CA 54.351 54.351 54.783 -0.432 RESID 72 (L): CB 42.548 42.548 41.795 0.753 RESID 72 (L): H 8.323 8.323 7.502 0.821 RESID 73 (N): N 118.792 118.792 117.285 1.507 RESID 73 (N): HA 4.411 4.411 4.577 -0.166 RESID 73 (N): C 177.085 177.085 176.252 0.833 RESID 73 (N): CA 56.554 56.554 54.910 1.644 RESID 73 (N): CB 39.458 39.458 38.709 0.750 RESID 73 (N): H 6.965 6.965 7.436 -0.471 RESID 74 (G): N 115.779 115.779 114.038 1.741 RESID 74 (G): C 172.848 172.848 173.863 -1.015 RESID 74 (G): CA 45.758 45.758 45.051 0.707 RESID 74 (G): H 9.389 9.389 8.990 0.399 RESID 75 (F): N 123.194 123.194 122.233 0.961 RESID 75 (F): HA 4.287 4.287 4.507 -0.220 RESID 75 (F): C 174.778 174.778 174.603 0.175 RESID 75 (F): CA 58.873 58.873 57.830 1.043 RESID 75 (F): CB 41.602 41.602 40.828 0.774 RESID 75 (F): H 8.133 8.133 7.690 0.443 RESID 76 (K): N 127.364 127.364 128.236 -0.872 RESID 76 (K): HA 4.671 4.671 4.656 0.015 RESID 76 (K): C 175.286 175.286 175.746 -0.460 RESID 76 (K): CA 56.252 56.252 55.836 0.416 RESID 76 (K): CB 33.201 33.201 32.357 0.844 RESID 76 (K): H 7.596 7.596 8.008 -0.412 RESID 77 (I): N 120.094 120.094 127.816 -7.722 RESID 77 (I): HA 4.358 4.358 4.284 0.074 RESID 77 (I): C 177.519 177.519 175.843 1.676 RESID 77 (I): CA 60.503 60.503 61.022 -0.519 RESID 77 (I): CB 40.636 40.636 39.588 1.048 RESID 77 (I): H 8.004 8.004 9.150 -1.146 RESID 78 (G): N 119.932 119.932 116.064 3.868 RESID 78 (G): C 175.944 175.944 175.356 0.588 RESID 78 (G): CA 47.219 47.219 45.006 2.213 RESID 78 (G): H 10.183 10.183 9.017 1.166 RESID 79 (G): N 104.505 104.505 104.562 -0.057 RESID 79 (G): C 173.347 173.347 173.909 -0.562 RESID 79 (G): CA 45.092 45.092 44.959 0.133 RESID 79 (G): H 8.892 8.892 8.468 0.424 RESID 80 (R): N 119.144 119.144 119.344 -0.200 RESID 80 (R): HA 4.666 4.666 4.695 -0.029 RESID 80 (R): C 174.693 174.693 174.097 0.596 RESID 80 (R): CA 54.678 54.678 54.245 0.433 RESID 80 (R): CB 33.407 33.407 32.404 1.003 RESID 80 (R): H 7.281 7.281 7.419 -0.138 RESID 81 (A): N 126.229 126.229 126.002 0.227 RESID 81 (A): HA 4.201 4.201 5.203 -1.002 RESID 81 (A): C 176.967 176.967 177.551 -0.584 RESID 81 (A): CA 51.129 51.129 50.102 1.027 RESID 81 (A): CB 19.200 19.200 19.942 -0.742 RESID 81 (A): H 8.673 8.673 8.484 0.189 RESID 82 (L): N 125.471 125.471 120.907 4.564 RESID 82 (L): HA 4.424 4.424 4.627 -0.203 RESID 82 (L): C 177.436 177.436 176.390 1.046 RESID 82 (L): CA 56.150 56.150 54.560 1.590 RESID 82 (L): CB 43.273 43.273 42.620 0.653 RESID 82 (L): H 8.702 8.702 8.322 0.380 RESID 83 (K): N 123.609 123.609 123.183 0.426 RESID 83 (K): HA 5.005 5.005 5.443 -0.438 RESID 83 (K): C 174.759 174.759 175.314 -0.555 RESID 83 (K): CA 54.785 54.785 54.239 0.547 RESID 83 (K): CB 34.446 34.446 34.113 0.333 RESID 83 (K): H 7.853 7.853 8.244 -0.391 RESID 84 (I): N 125.547 125.547 128.012 -2.465 RESID 84 (I): HA 5.699 5.699 5.507 0.192 RESID 84 (I): C 174.989 174.989 175.515 -0.526 RESID 84 (I): CA 58.419 58.419 60.066 -1.647 RESID 84 (I): CB 40.367 40.367 40.773 -0.405 RESID 84 (I): H 8.719 8.719 8.758 -0.039 RESID 85 (D): N 124.650 124.650 124.608 0.042 RESID 85 (D): HA 5.004 5.004 5.042 -0.038 RESID 85 (D): C 175.302 175.302 174.347 0.955 RESID 85 (D): CA 52.481 52.481 52.311 0.170 RESID 85 (D): CB 45.469 45.469 44.901 0.568 RESID 85 (D): H 8.826 8.826 8.822 0.004 RESID 86 (H): N 121.936 121.936 118.286 3.650 RESID 86 (H): HA 4.703 4.703 5.371 -0.668 RESID 86 (H): C 175.216 175.216 174.931 0.285 RESID 86 (H): CA 57.944 57.944 56.687 1.257 RESID 86 (H): CB 31.480 31.480 31.554 -0.074 RESID 86 (H): H 8.909 8.909 8.740 0.169 RESID 87 (T): N 116.612 116.612 115.494 1.118 RESID 87 (T): HA 4.688 4.688 4.684 0.004 RESID 87 (T): CA 61.030 61.030 60.858 0.173 RESID 87 (T): CB 69.903 69.903 71.324 -1.421 RESID 87 (T): H 8.521 8.521 9.089 -0.568 RESID 88 (F): N 123.233 123.233 124.497 -1.264 RESID 88 (F): HA 5.294 5.294 4.852 0.442 RESID 88 (F): C 176.452 176.452 174.001 2.451 RESID 88 (F): CA 55.933 55.933 57.249 -1.316 RESID 88 (F): CB 41.113 41.113 40.310 0.803 RESID 88 (F): H 8.145 8.145 8.456 -0.311 RESID 89 (Y): N 122.872 122.872 124.673 -1.801 RESID 89 (Y): HA 4.074 4.074 4.675 -0.601 RESID 89 (Y): C 173.089 173.089 174.185 -1.096 RESID 89 (Y): CA 57.529 57.529 55.647 1.882 RESID 89 (Y): CB 39.808 39.808 39.363 0.445 RESID 89 (Y): H 8.242 8.242 7.481 0.761 RESID 90 (R): N 128.867 128.867 122.123 6.744 RESID 90 (R): HA 4.429 4.429 4.061 0.368 RESID 90 (R): CA 51.568 51.568 53.197 -1.629 RESID 90 (R): CB 30.994 30.994 29.188 1.806 RESID 90 (R): H 7.018 7.018 8.533 -1.515 RESID 91 (P): HA 4.190 4.190 3.845 0.345 RESID 91 (P): C 176.284 176.284 176.242 0.042 RESID 91 (P): CA 62.489 62.489 62.814 -0.325 RESID 91 (P): CB 33.047 33.047 31.528 1.519 RESID 92 (K): N 119.987 119.987 124.379 -4.392 RESID 92 (K): HA 4.682 4.682 4.256 0.426 RESID 92 (K): CA 54.687 54.687 56.091 -1.404 RESID 92 (K): CB 35.059 35.059 33.362 1.697 RESID 92 (K): H 8.672 8.672 8.416 0.256 RESID 93 (R): HA 4.174 4.174 4.108 0.066 RESID 93 (R): C 178.848 178.848 178.501 0.347 RESID 93 (R): CA 59.192 59.192 58.317 0.875 RESID 93 (R): CB 29.796 29.796 29.310 0.486 RESID 94 (S): N 112.252 112.252 115.362 -3.110 RESID 94 (S): HA 4.266 4.266 4.304 -0.038 RESID 94 (S): C 175.827 175.827 174.950 0.877 RESID 94 (S): CA 60.087 60.087 60.695 -0.608 RESID 94 (S): CB 62.266 62.266 62.872 -0.606 RESID 94 (S): H 8.353 8.353 8.404 -0.051 RESID 95 (L): N 122.261 122.261 119.636 2.625 RESID 95 (L): HA 4.665 4.665 4.788 -0.123 RESID 95 (L): C 175.444 175.444 177.548 -2.104 RESID 95 (L): CA 54.104 54.104 53.822 0.283 RESID 95 (L): CB 41.912 41.912 41.533 0.379 RESID 95 (L): H 7.229 7.229 7.588 -0.359 RESID 96 (Q): N 118.873 118.873 120.578 -1.705 RESID 96 (Q): HA 4.093 4.093 4.077 0.016 RESID 96 (Q): C 177.668 177.668 177.378 0.290 RESID 96 (Q): CA 60.710 60.710 59.044 1.666 RESID 96 (Q): CB 28.981 28.981 28.395 0.586 RESID 96 (Q): H 7.390 7.390 7.864 -0.474 RESID 97 (K): N 116.416 116.416 119.565 -3.149 RESID 97 (K): HA 4.117 4.117 4.220 -0.103 RESID 97 (K): C 179.237 179.237 179.188 0.049 RESID 97 (K): CA 59.393 59.393 58.655 0.738 RESID 97 (K): CB 31.516 31.516 31.569 -0.053 RESID 97 (K): H 8.595 8.595 8.322 0.273 RESID 98 (Y): N 123.922 123.922 121.772 2.150 RESID 98 (Y): HA 4.137 4.137 4.205 -0.068 RESID 98 (Y): C 177.309 177.309 177.668 -0.359 RESID 98 (Y): CA 62.229 62.229 61.520 0.709 RESID 98 (Y): CB 37.290 37.290 38.445 -1.155 RESID 98 (Y): H 7.558 7.558 8.138 -0.580 RESID 99 (Y): N 118.047 118.047 118.753 -0.706 RESID 99 (Y): HA 5.108 5.108 3.850 1.258 RESID 99 (Y): CA 57.898 57.898 62.218 -4.320 RESID 99 (Y): CB 37.222 37.222 38.162 -0.940 RESID 99 (Y): H 8.624 8.624 7.946 0.678 RESID 100 (E): N 118.804 118.804 118.824 -0.020 RESID 100 (E): HA 4.066 4.066 3.922 0.144 RESID 100 (E): C 178.595 178.595 178.452 0.143 RESID 100 (E): CA 59.485 59.485 59.516 -0.031 RESID 100 (E): CB 29.795 29.795 29.046 0.749 RESID 100 (E): H 8.348 8.348 8.858 -0.510 RESID 101 (A): N 123.315 123.315 121.940 1.375 RESID 101 (A): HA 4.295 4.295 4.010 0.285 RESID 101 (A): C 181.438 181.438 179.879 1.559 RESID 101 (A): CA 54.858 54.858 54.824 0.034 RESID 101 (A): CB 18.677 18.677 18.540 0.138 RESID 101 (A): H 7.963 7.963 7.588 0.375 RESID 102 (V): N 120.092 120.092 118.117 1.975 RESID 102 (V): HA 3.777 3.777 3.496 0.281 RESID 102 (V): C 176.958 176.958 178.236 -1.278 RESID 102 (V): CA 67.405 67.405 66.101 1.304 RESID 102 (V): CB 31.836 31.836 31.654 0.182 RESID 102 (V): H 8.321 8.321 7.702 0.619 RESID 103 (K): N 120.226 120.226 119.079 1.147 RESID 103 (K): HA 3.926 3.926 4.018 -0.092 RESID 103 (K): C 178.354 178.354 178.488 -0.134 RESID 103 (K): CA 59.683 59.683 59.286 0.397 RESID 103 (K): CB 32.176 32.176 31.792 0.384 RESID 103 (K): H 8.266 8.266 8.312 -0.046 RESID 104 (E): N 116.521 116.521 119.501 -2.980 RESID 104 (E): HA 3.961 3.961 4.047 -0.086 RESID 104 (E): C 178.628 178.628 179.278 -0.650 RESID 104 (E): CA 59.110 59.110 59.273 -0.163 RESID 104 (E): CB 29.725 29.725 28.944 0.781 RESID 104 (E): H 8.027 8.027 8.404 -0.377 RESID 105 (E): N 118.569 118.569 117.587 0.982 RESID 105 (E): HA 3.900 3.900 4.208 -0.308 RESID 105 (E): C 178.399 178.399 178.323 0.076 RESID 105 (E): CA 58.265 58.265 57.921 0.344 RESID 105 (E): CB 29.773 29.773 29.584 0.189 RESID 105 (E): H 7.225 7.225 7.852 -0.627 RESID 106 (L): N 116.938 116.938 118.696 -1.758 RESID 106 (L): HA 4.033 4.033 4.316 -0.283 RESID 106 (L): C 179.770 179.770 178.657 1.113 RESID 106 (L): CA 56.925 56.925 56.486 0.439 RESID 106 (L): CB 40.285 40.285 42.365 -2.080 RESID 106 (L): H 8.273 8.273 7.396 0.877 RESID 107 (D): N 119.855 119.855 120.249 -0.394 RESID 107 (D): HA 4.548 4.548 4.283 0.265 RESID 107 (D): C 177.891 177.891 178.105 -0.214 RESID 107 (D): CA 55.933 55.933 57.918 -1.985 RESID 107 (D): CB 40.714 40.714 40.874 -0.160 RESID 107 (D): H 8.286 8.286 8.905 -0.619 RESID 108 (R): N 118.853 118.853 118.038 0.815 RESID 108 (R): HA 4.081 4.081 4.068 0.013 RESID 108 (R): C 177.325 177.325 178.689 -1.364 RESID 108 (R): CA 58.009 58.009 58.301 -0.292 RESID 108 (R): CB 30.404 30.404 29.565 0.839 RESID 108 (R): H 7.406 7.406 7.713 -0.307 RESID 109 (D): N 119.636 119.636 117.798 1.838 RESID 109 (D): HA 4.535 4.535 4.574 -0.039 RESID 109 (D): C 176.758 176.758 177.199 -0.441 RESID 109 (D): CA 55.238 55.238 55.903 -0.665 RESID 109 (D): CB 40.745 40.745 41.399 -0.654 RESID 109 (D): H 7.853 7.853 7.815 0.038 RESID 110 (I): N 119.905 119.905 118.995 0.910 RESID 110 (I): HA 4.104 4.104 3.922 0.182 RESID 110 (I): C 176.642 176.642 177.719 -1.077 RESID 110 (I): CA 61.776 61.776 63.666 -1.890 RESID 110 (I): CB 38.454 38.454 38.456 -0.002 RESID 110 (I): H 7.623 7.623 7.127 0.496 RESID 111 (V): N 122.938 122.938 117.296 5.642 RESID 111 (V): HA 4.078 4.078 3.924 0.154 RESID 111 (V): C 176.668 176.668 175.379 1.289 RESID 111 (V): CA 63.037 63.037 63.758 -0.721 RESID 111 (V): CB 32.482 32.482 32.590 -0.108 RESID 111 (V): H 8.043 8.043 8.053 -0.010 RESID 112 (S): N 118.345 118.345 113.040 5.305 RESID 112 (S): HA 4.417 4.417 4.648 -0.231 RESID 112 (S): C 174.925 174.925 174.152 0.773 RESID 112 (S): CA 58.848 58.848 56.783 2.064 RESID 112 (S): CB 63.551 63.551 64.484 -0.933 RESID 112 (S): H 8.210 8.210 7.425 0.785 RESID 113 (K): N 122.729 122.729 123.121 -0.392 RESID 113 (K): HA 4.318 4.318 4.297 0.021 RESID 113 (K): CA 56.596 56.596 55.700 0.896 RESID 113 (K): CB 32.846 32.846 32.206 0.640 RESID 113 (K): H 8.295 8.295 8.560 -0.265 RESID 114 (N): N 119.243 119.243 119.850 -0.607 RESID 114 (N): HA 4.678 4.678 4.775 -0.097 RESID 114 (N): CA 53.483 53.483 52.426 1.057 RESID 114 (N): CB 38.858 38.858 38.670 0.188 RESID 114 (N): H 8.372 8.372 7.843 0.529 RESID 115 (N): N 119.155 119.155 124.685 -5.530 RESID 115 (N): HA 4.682 4.682 4.809 -0.127 RESID 115 (N): C 174.877 174.877 174.171 0.706 RESID 115 (N): CA 53.483 53.483 52.286 1.196 RESID 115 (N): CB 38.858 38.858 38.668 0.190 RESID 115 (N): H 8.372 8.372 8.473 -0.101 RESID 116 (A): N 123.743 123.743 129.497 -5.754 RESID 116 (A): HA 4.329 4.329 4.501 -0.172 RESID 116 (A): C 177.574 177.574 176.620 0.954 RESID 116 (A): CA 52.693 52.693 51.942 0.751 RESID 116 (A): CB 19.347 19.347 18.748 0.598 RESID 116 (A): H 8.116 8.116 8.272 -0.156 RESID 117 (E): N 120.161 120.161 121.682 -1.521 RESID 117 (E): HA 4.273 4.273 4.661 -0.388 RESID 117 (E): C 175.557 175.557 175.122 0.435 RESID 117 (E): CA 56.659 56.659 55.373 1.286 RESID 117 (E): CB 30.154 30.154 30.745 -0.591 RESID 117 (E): H 8.220 8.220 8.265 -0.045 N HA C CA CB H RESID 3 (M): -2.387 -0.448 0.701 1.536 -0.400 0.396 RESID 4 (G): -0.360 ----- -0.923 -0.438 ----- -1.612 RESID 5 (N): -0.277 0.043 -0.467 -0.953 0.794 -0.606 RESID 6 (E): 2.448 0.236 -0.536 -1.247 0.490 0.151 RESID 7 (Y): 1.653 -0.161 0.075 1.610 1.194 0.060 RESID 8 (K): -2.021 0.670 0.137 -0.443 0.865 -0.531 RESID 9 (D): 4.353 0.131 -0.200 0.388 1.268 0.004 RESID 10 (N): -0.793 0.099 ----- -0.554 0.367 0.723 RESID 11 (A): ----- 0.187 ----- -0.189 -0.322 ----- RESID 12 (Y): 0.025 0.052 2.013 -1.548 3.210 0.063 RESID 13 (I): -5.687 -0.006 -0.179 0.985 -1.311 -0.130 RESID 14 (Y): -3.507 -0.094 -0.701 -0.824 0.471 0.144 RESID 15 (I): -0.631 -0.538 -0.680 -0.188 1.681 -0.116 RESID 16 (G): -2.642 ----- 0.038 -1.028 ----- 1.155 RESID 17 (N): -5.052 -0.256 1.581 -0.401 -1.039 0.671 RESID 18 (L): -7.051 -0.531 2.486 0.739 -2.186 -0.235 RESID 19 (N): 3.864 -0.248 1.193 1.886 -1.356 0.263 RESID 20 (R): 5.636 -0.016 -0.900 -0.265 -0.382 0.195 RESID 21 (E): 2.685 0.082 0.681 0.709 1.661 0.860 RESID 22 (L): -7.481 0.167 2.093 0.580 0.970 -0.751 RESID 23 (T): -5.176 -0.220 -0.079 0.174 1.043 0.488 RESID 24 (E): -1.684 -0.435 0.484 2.835 -2.031 0.869 RESID 25 (G): -1.278 ----- -0.346 0.959 ----- -0.047 RESID 26 (D): 0.211 0.034 -0.043 0.614 0.836 0.400 RESID 27 (I): -2.067 -0.175 0.094 0.789 -0.084 0.504 RESID 28 (L): -1.992 -0.162 0.446 -0.111 1.037 0.090 RESID 29 (T): 7.045 0.032 -0.822 0.684 -0.432 0.968 RESID 30 (V): -3.837 -0.035 2.081 -0.029 1.196 -0.145 RESID 31 (F): -5.670 -0.900 0.942 2.369 -1.052 -0.238 RESID 32 (S): 2.313 0.667 -3.754 0.156 0.952 -0.358 RESID 33 (E): -0.307 -1.874 -2.370 1.852 -1.475 -0.640 RESID 34 (Y): -9.203 -0.479 -1.296 0.061 -0.240 -1.399 RESID 35 (G): -2.009 ----- -1.763 -0.278 ----- -0.322 RESID 36 (V): -1.379 -0.002 ----- 0.633 0.707 -0.121 RESID 37 (P): ----- 0.683 ----- -0.591 0.516 ----- RESID 38 (V): -2.788 0.245 ----- -1.236 -0.367 0.626 RESID 39 (D): -1.915 -0.268 0.821 0.812 -0.903 -0.296 RESID 40 (V): -2.101 0.143 -3.435 0.064 -0.999 -0.733 RESID 41 (I): -0.136 0.227 2.172 2.180 1.679 -0.148 RESID 42 (L): 1.295 -0.332 -0.760 0.396 -0.352 -0.750 RESID 43 (S): 0.652 -0.633 0.894 1.344 -0.492 -0.544 RESID 44 (R): 3.375 -0.026 0.327 0.303 0.834 0.451 RESID 45 (D): 2.478 -0.207 0.517 0.011 0.956 0.093 RESID 46 (E): 0.180 -0.162 -1.205 0.745 -0.260 0.297 RESID 47 (N): -0.923 0.139 0.048 0.235 -0.474 0.230 RESID 48 (T): -5.026 -0.064 1.425 -0.446 0.932 -0.349 RESID 49 (G): 0.917 ----- -0.060 -0.030 ----- 0.892 RESID 50 (E): 2.207 -0.186 1.005 1.994 0.672 -0.049 RESID 51 (S): -1.676 -0.161 1.169 0.573 1.122 -0.040 RESID 52 (Q): -4.758 0.170 0.807 -0.590 0.293 0.580 RESID 53 (G): -1.056 ----- -0.738 1.564 ----- 1.196 RESID 54 (F): -5.829 0.059 -1.737 -0.050 -1.859 -0.243 RESID 55 (A): 0.656 0.071 -1.506 -1.299 2.924 0.146 RESID 56 (Y): -1.204 -0.147 1.007 -0.946 -0.751 0.024 RESID 57 (L): 1.207 -0.579 -1.808 1.075 0.446 -0.296 RESID 58 (K): 6.335 -0.320 0.617 -0.530 0.781 -0.765 RESID 59 (Y): 5.201 0.169 ----- 1.006 2.174 0.819 RESID 60 (E): -1.914 -0.586 -0.057 2.522 1.744 -0.133 RESID 61 (D): -3.259 0.247 1.594 -3.416 1.079 0.299 RESID 62 (Q): 1.399 0.075 0.906 0.099 -1.165 0.196 RESID 63 (R): 1.551 -0.329 -0.060 -0.641 ----- 0.013 RESID 64 (S): 0.656 -0.405 -0.312 2.188 ----- 0.600 RESID 65 (T): -8.701 -0.415 -0.761 -1.453 -0.347 0.318 RESID 66 (I): 1.189 -0.178 -0.442 -1.031 0.617 -1.482 RESID 67 (L): -6.618 -0.208 1.527 -0.021 0.423 -1.150 RESID 68 (A): -1.173 0.068 -0.596 0.836 0.828 0.182 RESID 69 (V): 1.063 -0.329 1.306 -0.172 0.405 0.459 RESID 70 (D): 0.479 -0.444 1.642 0.871 -2.188 0.273 RESID 71 (N): -5.228 0.168 -0.063 1.170 1.556 -0.594 RESID 72 (L): -2.889 0.413 1.224 -0.432 0.753 0.821 RESID 73 (N): 1.507 -0.166 0.833 1.644 0.750 -0.471 RESID 74 (G): 1.741 ----- -1.015 0.707 ----- 0.399 RESID 75 (F): 0.961 -0.220 0.175 1.043 0.774 0.443 RESID 76 (K): -0.872 0.015 -0.460 0.416 0.844 -0.412 RESID 77 (I): -7.722 0.074 1.676 -0.519 1.048 -1.146 RESID 78 (G): 3.868 ----- 0.588 2.213 ----- 1.166 RESID 79 (G): -0.057 ----- -0.562 0.133 ----- 0.424 RESID 80 (R): -0.200 -0.029 0.596 0.433 1.003 -0.138 RESID 81 (A): 0.227 -1.002 -0.584 1.027 -0.742 0.189 RESID 82 (L): 4.564 -0.203 1.046 1.590 0.653 0.380 RESID 83 (K): 0.426 -0.438 -0.555 0.547 0.333 -0.391 RESID 84 (I): -2.465 0.192 -0.526 -1.647 -0.405 -0.039 RESID 85 (D): 0.042 -0.038 0.955 0.170 0.568 0.004 RESID 86 (H): 3.650 -0.668 0.285 1.257 -0.074 0.169 RESID 87 (T): 1.118 0.004 ----- 0.173 -1.421 -0.568 RESID 88 (F): -1.264 0.442 2.451 -1.316 0.803 -0.311 RESID 89 (Y): -1.801 -0.601 -1.096 1.882 0.445 0.761 RESID 90 (R): 6.744 0.368 ----- -1.629 1.806 -1.515 RESID 91 (P): ----- 0.345 0.042 -0.325 1.519 ----- RESID 92 (K): -4.392 0.426 ----- -1.404 1.697 0.256 RESID 93 (R): ----- 0.066 0.347 0.875 0.486 ----- RESID 94 (S): -3.110 -0.038 0.877 -0.608 -0.606 -0.051 RESID 95 (L): 2.625 -0.123 -2.104 0.283 0.379 -0.359 RESID 96 (Q): -1.705 0.016 0.290 1.666 0.586 -0.474 RESID 97 (K): -3.149 -0.103 0.049 0.738 -0.053 0.273 RESID 98 (Y): 2.150 -0.068 -0.359 0.709 -1.155 -0.580 RESID 99 (Y): -0.706 1.258 ----- -4.320 -0.940 0.678 RESID 100 (E): -0.020 0.144 0.143 -0.031 0.749 -0.510 RESID 101 (A): 1.375 0.285 1.559 0.034 0.138 0.375 RESID 102 (V): 1.975 0.281 -1.278 1.304 0.182 0.619 RESID 103 (K): 1.147 -0.092 -0.134 0.397 0.384 -0.046 RESID 104 (E): -2.980 -0.086 -0.650 -0.163 0.781 -0.377 RESID 105 (E): 0.982 -0.308 0.076 0.344 0.189 -0.627 RESID 106 (L): -1.758 -0.283 1.113 0.439 -2.080 0.877 RESID 107 (D): -0.394 0.265 -0.214 -1.985 -0.160 -0.619 RESID 108 (R): 0.815 0.013 -1.364 -0.292 0.839 -0.307 RESID 109 (D): 1.838 -0.039 -0.441 -0.665 -0.654 0.038 RESID 110 (I): 0.910 0.182 -1.077 -1.890 -0.002 0.496 RESID 111 (V): 5.642 0.154 1.289 -0.721 -0.108 -0.010 RESID 112 (S): 5.305 -0.231 0.773 2.064 -0.933 0.785 RESID 113 (K): -0.392 0.021 ----- 0.896 0.640 -0.265 RESID 114 (N): -0.607 -0.097 ----- 1.057 0.188 0.529 RESID 115 (N): -5.530 -0.127 0.706 1.196 0.190 -0.101 RESID 116 (A): -5.754 -0.172 0.954 0.751 0.598 -0.156 RESID 117 (E): -1.521 -0.388 0.435 1.286 -0.591 -0.045 DATA CS_STAT_INFO N RMS: 3.374 ppm Count: 111 Average Difference: 0.589 +/- 3.337 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 125 Average Difference: 0.044 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.177 ppm Count: 104 Average Difference: -0.125 +/- 1.176 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 116 Average Difference: -0.249 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.056 ppm Count: 105 Average Difference: -0.243 +/- 1.033 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 111 Average Difference: -0.009 +/- 0.576 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.522 -0.182 RESID 2 (A): C 177.830 177.830 174.949 2.881 RESID 2 (A): CA 52.693 52.693 51.969 0.724 RESID 2 (A): CB 19.359 19.359 20.584 -1.225 RESID 3 (M): N 119.580 119.580 122.454 -2.874 RESID 3 (M): HA 4.482 4.482 4.316 0.166 RESID 3 (M): C 176.714 176.714 176.847 -0.133 RESID 3 (M): CA 55.590 55.590 56.358 -0.768 RESID 3 (M): CB 32.922 32.922 32.241 0.681 RESID 3 (M): H 8.451 8.451 8.727 -0.276 RESID 4 (G): N 109.951 109.951 114.705 -4.754 RESID 4 (G): C 174.082 174.082 174.370 -0.288 RESID 4 (G): CA 45.466 45.466 44.843 0.623 RESID 4 (G): H 8.400 8.400 8.259 0.141 RESID 5 (N): N 118.667 118.667 118.481 0.186 RESID 5 (N): HA 4.684 4.684 4.466 0.218 RESID 5 (N): C 175.489 175.489 176.055 -0.566 RESID 5 (N): CA 53.501 53.501 55.329 -1.828 RESID 5 (N): CB 38.966 38.966 38.765 0.201 RESID 5 (N): H 8.378 8.378 8.563 -0.185 RESID 6 (E): N 120.908 120.908 116.806 4.102 RESID 6 (E): HA 4.166 4.166 4.176 -0.010 RESID 6 (E): C 176.336 176.336 175.817 0.519 RESID 6 (E): CA 57.269 57.269 58.080 -0.811 RESID 6 (E): CB 29.736 29.736 31.298 -1.562 RESID 6 (E): H 8.620 8.620 8.841 -0.221 RESID 7 (Y): N 120.339 120.339 114.591 5.748 RESID 7 (Y): HA 4.500 4.500 4.631 -0.131 RESID 7 (Y): C 175.808 175.808 176.003 -0.195 RESID 7 (Y): CA 58.151 58.151 56.794 1.357 RESID 7 (Y): CB 38.194 38.194 42.014 -3.821 RESID 7 (Y): H 8.045 8.045 7.542 0.503 RESID 8 (K): N 121.700 121.700 120.119 1.581 RESID 8 (K): HA 4.150 4.150 4.015 0.135 RESID 8 (K): C 175.868 175.868 175.761 0.107 RESID 8 (K): CA 56.562 56.562 58.534 -1.972 RESID 8 (K): CB 33.158 33.158 31.898 1.260 RESID 8 (K): H 7.829 7.829 8.716 -0.887 RESID 9 (D): N 119.811 119.811 115.028 4.783 RESID 9 (D): HA 4.638 4.638 4.721 -0.083 RESID 9 (D): C 175.972 175.972 175.792 0.180 RESID 9 (D): CA 54.624 54.624 54.087 0.538 RESID 9 (D): CB 41.539 41.539 39.818 1.721 RESID 9 (D): H 8.137 8.137 8.112 0.025 RESID 10 (N): N 119.794 119.794 120.029 -0.235 RESID 10 (N): HA 4.972 4.972 4.834 0.138 RESID 10 (N): CA 52.845 52.845 53.180 -0.335 RESID 10 (N): CB 38.759 38.759 38.559 0.200 RESID 10 (N): H 8.292 8.292 7.756 0.536 RESID 11 (A): HA 4.603 4.603 4.517 0.086 RESID 11 (A): CA 53.249 53.249 52.745 0.504 RESID 11 (A): CB 19.188 19.188 19.684 -0.496 RESID 12 (Y): N 118.889 118.889 118.908 -0.019 RESID 12 (Y): HA 5.144 5.144 5.153 -0.009 RESID 12 (Y): C 177.773 177.773 175.367 2.406 RESID 12 (Y): CA 57.183 57.183 57.937 -0.754 RESID 12 (Y): CB 42.582 42.582 39.103 3.479 RESID 12 (Y): H 8.057 8.057 7.806 0.251 RESID 13 (I): N 112.765 112.765 120.406 -7.641 RESID 13 (I): HA 5.154 5.154 5.120 0.034 RESID 13 (I): C 174.312 174.312 174.847 -0.535 RESID 13 (I): CA 60.036 60.036 59.209 0.827 RESID 13 (I): CB 39.896 39.896 39.996 -0.100 RESID 13 (I): H 9.310 9.310 9.328 -0.018 RESID 14 (Y): N 124.417 124.417 129.035 -4.618 RESID 14 (Y): HA 4.707 4.707 4.760 -0.053 RESID 14 (Y): C 173.058 173.058 173.866 -0.808 RESID 14 (Y): CA 56.212 56.212 57.650 -1.438 RESID 14 (Y): CB 40.219 40.219 39.539 0.680 RESID 14 (Y): H 9.252 9.252 9.055 0.197 RESID 15 (I): N 127.660 127.660 128.528 -0.868 RESID 15 (I): HA 4.265 4.265 5.001 -0.736 RESID 15 (I): C 173.705 173.705 174.713 -1.008 RESID 15 (I): CA 59.486 59.486 59.491 -0.005 RESID 15 (I): CB 40.002 40.002 38.724 1.278 RESID 15 (I): H 8.558 8.558 8.615 -0.057 RESID 16 (G): N 112.792 112.792 112.784 0.008 RESID 16 (G): C 173.110 173.110 172.811 0.299 RESID 16 (G): CA 43.249 43.249 42.815 0.434 RESID 16 (G): H 9.516 9.516 8.827 0.689 RESID 17 (N): N 115.139 115.139 117.575 -2.436 RESID 17 (N): HA 4.396 4.396 4.059 0.337 RESID 17 (N): C 174.854 174.854 173.294 1.560 RESID 17 (N): CA 53.236 53.236 53.579 -0.343 RESID 17 (N): CB 37.933 37.933 37.977 -0.044 RESID 17 (N): H 8.511 8.511 8.055 0.456 RESID 18 (L): N 114.660 114.660 122.545 -7.885 RESID 18 (L): HA 4.036 4.036 4.475 -0.439 RESID 18 (L): C 178.161 178.161 175.183 2.978 RESID 18 (L): CA 53.884 53.884 53.330 0.554 RESID 18 (L): CB 42.562 42.562 45.771 -3.209 RESID 18 (L): H 7.839 7.839 7.721 0.118 RESID 19 (N): N 122.707 122.707 118.129 4.578 RESID 19 (N): HA 4.363 4.363 4.717 -0.354 RESID 19 (N): C 178.037 178.037 176.760 1.277 RESID 19 (N): CA 54.604 54.604 51.805 2.799 RESID 19 (N): CB 38.812 38.812 40.231 -1.419 RESID 19 (N): H 8.779 8.779 8.419 0.360 RESID 20 (R): N 128.724 128.724 125.606 3.118 RESID 20 (R): HA 3.853 3.853 3.921 -0.068 RESID 20 (R): C 175.612 175.612 176.288 -0.676 RESID 20 (R): CA 58.774 58.774 58.912 -0.138 RESID 20 (R): CB 29.684 29.684 29.952 -0.268 RESID 20 (R): H 8.954 8.954 8.726 0.228 RESID 21 (E): N 117.609 117.609 114.421 3.188 RESID 21 (E): HA 4.273 4.273 4.141 0.132 RESID 21 (E): C 177.285 177.285 176.903 0.382 RESID 21 (E): CA 56.782 56.782 57.157 -0.375 RESID 21 (E): CB 30.498 30.498 29.079 1.419 RESID 21 (E): H 9.092 9.092 8.230 0.862 RESID 22 (L): N 116.169 116.169 123.271 -7.102 RESID 22 (L): HA 4.556 4.556 4.404 0.152 RESID 22 (L): C 178.328 178.328 176.190 2.138 RESID 22 (L): CA 55.656 55.656 54.580 1.076 RESID 22 (L): CB 42.226 42.226 41.390 0.836 RESID 22 (L): H 7.208 7.208 7.803 -0.595 RESID 23 (T): N 113.733 113.733 116.917 -3.184 RESID 23 (T): HA 4.349 4.349 4.701 -0.352 RESID 23 (T): C 175.225 175.225 175.367 -0.142 RESID 23 (T): CA 59.960 59.960 59.379 0.581 RESID 23 (T): CB 72.172 72.172 71.557 0.615 RESID 23 (T): H 8.732 8.732 8.165 0.567 RESID 24 (E): N 119.838 119.838 123.379 -3.541 RESID 24 (E): HA 3.657 3.657 3.952 -0.295 RESID 24 (E): C 178.983 178.983 178.838 0.145 RESID 24 (E): CA 63.571 63.571 60.636 2.935 RESID 24 (E): CB 27.346 27.346 29.114 -1.768 RESID 24 (E): H 9.761 9.761 9.076 0.685 RESID 25 (G): N 104.462 104.462 106.325 -1.863 RESID 25 (G): C 175.139 175.139 175.717 -0.578 RESID 25 (G): CA 47.605 47.605 46.668 0.937 RESID 25 (G): H 8.486 8.486 8.015 0.471 RESID 26 (D): N 123.296 123.296 122.747 0.549 RESID 26 (D): HA 4.570 4.570 4.470 0.100 RESID 26 (D): C 178.135 178.135 178.304 -0.169 RESID 26 (D): CA 57.812 57.812 57.023 0.790 RESID 26 (D): CB 41.885 41.885 41.048 0.837 RESID 26 (D): H 7.960 7.960 7.753 0.207 RESID 27 (I): N 118.853 118.853 120.635 -1.782 RESID 27 (I): HA 3.607 3.607 3.691 -0.084 RESID 27 (I): C 178.424 178.424 177.998 0.426 RESID 27 (I): CA 65.741 65.741 65.280 0.461 RESID 27 (I): CB 37.712 37.712 37.811 -0.099 RESID 27 (I): H 8.159 8.159 7.625 0.534 RESID 28 (L): N 118.549 118.549 120.097 -1.548 RESID 28 (L): HA 3.904 3.904 3.940 -0.036 RESID 28 (L): C 180.057 180.057 179.939 0.118 RESID 28 (L): CA 58.531 58.531 58.332 0.199 RESID 28 (L): CB 41.945 41.945 41.195 0.750 RESID 28 (L): H 8.414 8.414 8.497 -0.083 RESID 29 (T): N 122.156 122.156 115.783 6.373 RESID 29 (T): HA 4.032 4.032 4.008 0.024 RESID 29 (T): C 175.113 175.113 176.122 -1.009 RESID 29 (T): CA 66.754 66.754 66.101 0.653 RESID 29 (T): CB 68.490 68.490 68.700 -0.210 RESID 29 (T): H 8.715 8.715 7.883 0.832 RESID 30 (V): N 116.487 116.487 120.322 -3.835 RESID 30 (V): HA 3.831 3.831 3.858 -0.027 RESID 30 (V): C 179.968 179.968 177.990 1.978 RESID 30 (V): CA 65.515 65.515 65.992 -0.477 RESID 30 (V): CB 33.044 33.044 32.085 0.959 RESID 30 (V): H 7.713 7.713 7.653 0.060 RESID 31 (F): N 113.658 113.658 119.567 -5.909 RESID 31 (F): HA 3.867 3.867 4.646 -0.779 RESID 31 (F): C 179.577 179.577 178.683 0.894 RESID 31 (F): CA 62.403 62.403 60.092 2.311 RESID 31 (F): CB 37.313 37.313 38.484 -1.171 RESID 31 (F): H 8.876 8.876 9.099 -0.223 RESID 32 (S): N 118.635 118.635 114.715 3.920 RESID 32 (S): HA 5.381 5.381 4.584 0.797 RESID 32 (S): C 172.662 172.662 174.837 -2.175 RESID 32 (S): CA 61.338 61.338 60.903 0.435 RESID 32 (S): CB 63.875 63.875 62.890 0.985 RESID 32 (S): H 8.106 8.106 8.351 -0.245 RESID 33 (E): N 121.234 121.234 120.167 1.067 RESID 33 (E): HA 2.157 2.157 4.026 -1.869 RESID 33 (E): C 174.223 174.223 177.585 -3.362 RESID 33 (E): CA 59.640 59.640 58.173 1.467 RESID 33 (E): CB 27.831 27.831 29.750 -1.919 RESID 33 (E): H 6.964 6.964 7.477 -0.513 RESID 34 (Y): N 107.930 107.930 117.217 -9.287 RESID 34 (Y): HA 4.153 4.153 4.510 -0.357 RESID 34 (Y): C 173.208 173.208 174.870 -1.662 RESID 34 (Y): CA 57.329 57.329 57.924 -0.595 RESID 34 (Y): CB 38.878 38.878 38.874 0.004 RESID 34 (Y): H 6.229 6.229 7.848 -1.619 RESID 35 (G): N 103.542 103.542 104.791 -1.249 RESID 35 (G): C 170.379 170.379 172.366 -1.987 RESID 35 (G): CA 44.679 44.679 44.904 -0.225 RESID 35 (G): H 7.257 7.257 7.259 -0.002 RESID 36 (V): N 120.446 120.446 120.104 0.342 RESID 36 (V): HA 4.504 4.504 4.486 0.018 RESID 36 (V): CA 59.715 59.715 59.413 0.302 RESID 36 (V): CB 34.031 34.031 33.373 0.657 RESID 36 (V): H 8.438 8.438 9.410 -0.972 RESID 37 (P): HA 4.703 4.703 4.238 0.465 RESID 37 (P): CA 62.374 62.374 62.557 -0.183 RESID 37 (P): CB 32.071 32.071 30.960 1.111 RESID 38 (V): N 113.929 113.929 116.847 -2.918 RESID 38 (V): HA 4.482 4.482 4.003 0.479 RESID 38 (V): CA 60.454 60.454 62.381 -1.927 RESID 38 (V): CB 32.504 32.504 32.089 0.415 RESID 38 (V): H 8.966 8.966 7.800 1.166 RESID 39 (D): N 118.213 118.213 118.280 -0.067 RESID 39 (D): HA 4.675 4.675 4.872 -0.197 RESID 39 (D): C 174.637 174.637 173.549 1.088 RESID 39 (D): CA 54.688 54.688 54.280 0.408 RESID 39 (D): CB 43.807 43.807 43.877 -0.070 RESID 39 (D): H 7.500 7.500 7.601 -0.101 RESID 40 (V): N 121.576 121.576 123.816 -2.240 RESID 40 (V): HA 4.991 4.991 5.010 -0.019 RESID 40 (V): C 170.562 170.562 173.672 -3.110 RESID 40 (V): CA 60.358 60.358 59.756 0.602 RESID 40 (V): CB 34.219 34.219 34.876 -0.657 RESID 40 (V): H 7.657 7.657 8.442 -0.785 RESID 41 (I): N 125.384 125.384 123.963 1.421 RESID 41 (I): HA 4.818 4.818 4.781 0.037 RESID 41 (I): C 175.425 175.425 173.214 2.211 RESID 41 (I): CA 61.490 61.490 59.279 2.211 RESID 41 (I): CB 42.556 42.556 41.139 1.417 RESID 41 (I): H 8.901 8.901 9.142 -0.241 RESID 42 (L): N 128.888 128.888 127.286 1.602 RESID 42 (L): HA 4.461 4.461 4.723 -0.262 RESID 42 (L): C 174.934 174.934 175.844 -0.910 RESID 42 (L): CA 53.377 53.377 53.294 0.083 RESID 42 (L): CB 43.539 43.539 43.568 -0.029 RESID 42 (L): H 8.344 8.344 8.384 -0.040 RESID 43 (S): N 122.818 122.818 122.003 0.815 RESID 43 (S): HA 3.876 3.876 4.473 -0.597 RESID 43 (S): C 173.869 173.869 173.166 0.703 RESID 43 (S): CA 59.688 59.688 58.390 1.298 RESID 43 (S): CB 62.673 62.673 62.407 0.266 RESID 43 (S): H 8.362 8.362 8.947 -0.585 RESID 44 (R): N 128.045 128.045 125.457 2.588 RESID 44 (R): HA 4.829 4.829 5.169 -0.340 RESID 44 (R): C 175.031 175.031 175.262 -0.231 RESID 44 (R): CA 54.062 54.062 53.567 0.495 RESID 44 (R): CB 34.298 34.298 33.201 1.097 RESID 44 (R): H 8.079 8.079 7.598 0.481 RESID 45 (D): N 123.491 123.491 123.302 0.189 RESID 45 (D): HA 4.237 4.237 4.384 -0.147 RESID 45 (D): C 177.487 177.487 177.037 0.450 RESID 45 (D): CA 54.917 54.917 54.880 0.037 RESID 45 (D): CB 43.611 43.611 42.841 0.770 RESID 45 (D): H 8.663 8.663 8.457 0.206 RESID 46 (E): N 125.446 125.446 125.175 0.271 RESID 46 (E): HA 3.907 3.907 3.981 -0.074 RESID 46 (E): C 175.655 175.655 176.908 -1.253 RESID 46 (E): CA 58.873 58.873 58.470 0.403 RESID 46 (E): CB 29.654 29.654 29.835 -0.181 RESID 46 (E): H 9.007 9.007 8.688 0.319 RESID 47 (N): N 115.343 115.343 116.565 -1.222 RESID 47 (N): HA 4.884 4.884 4.672 0.212 RESID 47 (N): C 176.665 176.665 177.028 -0.363 RESID 47 (N): CA 54.939 54.939 55.134 -0.195 RESID 47 (N): CB 40.230 40.230 39.540 0.690 RESID 47 (N): H 8.947 8.947 8.650 0.297 RESID 48 (T): N 107.604 107.604 111.955 -4.351 RESID 48 (T): HA 4.468 4.468 4.498 -0.030 RESID 48 (T): C 176.465 176.465 175.439 1.026 RESID 48 (T): CA 61.555 61.555 62.059 -0.505 RESID 48 (T): CB 71.342 71.342 70.448 0.894 RESID 48 (T): H 8.450 8.450 8.124 0.326 RESID 49 (G): N 111.809 111.809 110.216 1.593 RESID 49 (G): C 173.193 173.193 173.235 -0.042 RESID 49 (G): CA 45.723 45.723 45.647 0.076 RESID 49 (G): H 8.632 8.632 7.612 1.020 RESID 50 (E): N 120.089 120.089 117.805 2.284 RESID 50 (E): HA 4.133 4.133 4.294 -0.161 RESID 50 (E): C 176.586 176.586 176.158 0.428 RESID 50 (E): CA 56.532 56.532 55.614 0.918 RESID 50 (E): CB 31.084 31.084 30.302 0.782 RESID 50 (E): H 7.825 7.825 8.192 -0.367 RESID 51 (S): N 115.686 115.686 120.394 -4.708 RESID 51 (S): HA 4.273 4.273 4.271 0.002 RESID 51 (S): C 176.516 176.516 175.243 1.273 RESID 51 (S): CA 58.415 58.415 59.236 -0.821 RESID 51 (S): CB 64.668 64.668 62.912 1.756 RESID 51 (S): H 8.871 8.871 8.693 0.178 RESID 52 (Q): N 123.284 123.284 125.090 -1.806 RESID 52 (Q): HA 4.491 4.491 4.408 0.083 RESID 52 (Q): C 177.471 177.471 176.954 0.517 RESID 52 (Q): CA 55.147 55.147 57.116 -1.969 RESID 52 (Q): CB 29.880 29.880 29.177 0.703 RESID 52 (Q): H 9.103 9.103 8.872 0.231 RESID 53 (G): N 105.865 105.865 106.740 -0.875 RESID 53 (G): C 172.010 172.010 173.006 -0.996 RESID 53 (G): CA 46.645 46.645 44.831 1.815 RESID 53 (G): H 8.888 8.888 8.388 0.500 RESID 54 (F): N 112.097 112.097 118.421 -6.324 RESID 54 (F): HA 5.346 5.346 5.138 0.208 RESID 54 (F): C 171.548 171.548 173.180 -1.632 RESID 54 (F): CA 55.671 55.671 56.256 -0.585 RESID 54 (F): CB 40.680 40.680 42.906 -2.226 RESID 54 (F): H 6.879 6.879 7.250 -0.371 RESID 55 (A): N 122.332 122.332 121.721 0.611 RESID 55 (A): HA 5.123 5.123 5.036 0.087 RESID 55 (A): C 173.074 173.074 174.675 -1.601 RESID 55 (A): CA 49.529 49.529 50.567 -1.038 RESID 55 (A): CB 25.739 25.739 22.847 2.892 RESID 55 (A): H 9.051 9.051 8.884 0.167 RESID 56 (Y): N 115.022 115.022 116.514 -1.492 RESID 56 (Y): HA 5.674 5.674 5.706 -0.032 RESID 56 (Y): C 175.292 175.292 174.176 1.116 RESID 56 (Y): CA 55.581 55.581 56.689 -1.108 RESID 56 (Y): CB 42.347 42.347 42.904 -0.557 RESID 56 (Y): H 9.007 9.007 9.176 -0.169 RESID 57 (L): N 122.695 122.695 121.498 1.197 RESID 57 (L): HA 4.759 4.759 5.251 -0.492 RESID 57 (L): C 172.173 172.173 174.168 -1.995 RESID 57 (L): CA 54.816 54.816 53.840 0.976 RESID 57 (L): CB 46.906 46.906 46.439 0.467 RESID 57 (L): H 8.648 8.648 9.322 -0.674 RESID 58 (K): N 125.954 125.954 122.174 3.780 RESID 58 (K): HA 4.465 4.465 4.989 -0.524 RESID 58 (K): C 174.900 174.900 175.025 -0.125 RESID 58 (K): CA 54.623 54.623 54.665 -0.042 RESID 58 (K): CB 36.546 36.546 36.184 0.362 RESID 58 (K): H 7.948 7.948 8.759 -0.811 RESID 59 (Y): N 126.396 126.396 125.231 1.165 RESID 59 (Y): HA 5.100 5.100 4.724 0.376 RESID 59 (Y): CA 57.974 57.974 58.083 -0.109 RESID 59 (Y): CB 42.498 42.498 39.726 2.772 RESID 59 (Y): H 9.007 9.007 8.284 0.723 RESID 60 (E): N 120.848 120.848 119.712 1.136 RESID 60 (E): HA 3.873 3.873 4.211 -0.338 RESID 60 (E): C 175.081 175.081 176.189 -1.108 RESID 60 (E): CA 59.053 59.053 57.956 1.097 RESID 60 (E): CB 30.867 30.867 30.084 0.783 RESID 60 (E): H 8.973 8.973 8.997 -0.024 RESID 61 (D): N 117.604 117.604 118.124 -0.520 RESID 61 (D): HA 4.866 4.866 4.909 -0.043 RESID 61 (D): C 176.598 176.598 175.681 0.917 RESID 61 (D): CA 51.112 51.112 52.928 -1.816 RESID 61 (D): CB 43.424 43.424 43.139 0.285 RESID 61 (D): H 8.017 8.017 7.607 0.410 RESID 62 (Q): N 126.427 126.427 120.869 5.558 RESID 62 (Q): HA 4.270 4.270 4.230 0.040 RESID 62 (Q): C 178.514 178.514 177.746 0.768 RESID 62 (Q): CA 58.505 58.505 58.264 0.241 RESID 62 (Q): CB 27.973 27.973 29.177 -1.204 RESID 62 (Q): H 9.007 9.007 8.702 0.305 RESID 63 (R): N 121.369 121.369 120.965 0.404 RESID 63 (R): HA 3.720 3.720 3.992 -0.272 RESID 63 (R): C 178.566 178.566 178.027 0.539 RESID 63 (R): CA 59.082 59.082 60.115 -1.033 RESID 63 (R): H 9.013 9.013 8.781 0.232 RESID 64 (S): N 115.216 115.216 112.590 2.626 RESID 64 (S): HA 3.746 3.746 4.150 -0.404 RESID 64 (S): C 175.695 175.695 176.035 -0.340 RESID 64 (S): CA 63.651 63.651 60.634 3.017 RESID 64 (S): H 8.207 8.207 7.818 0.389 RESID 65 (T): N 111.402 111.402 120.086 -8.684 RESID 65 (T): HA 3.785 3.785 4.061 -0.276 RESID 65 (T): C 175.556 175.556 176.189 -0.633 RESID 65 (T): CA 66.178 66.178 66.644 -0.466 RESID 65 (T): CB 68.414 68.414 68.740 -0.326 RESID 65 (T): H 7.640 7.640 7.121 0.519 RESID 66 (I): N 122.905 122.905 121.620 1.285 RESID 66 (I): HA 3.702 3.702 3.928 -0.226 RESID 66 (I): C 177.292 177.292 177.996 -0.704 RESID 66 (I): CA 64.254 64.254 65.229 -0.975 RESID 66 (I): CB 38.399 38.399 37.719 0.680 RESID 66 (I): H 6.702 6.702 8.402 -1.700 RESID 67 (L): N 114.425 114.425 120.988 -6.563 RESID 67 (L): HA 3.730 3.730 3.841 -0.111 RESID 67 (L): C 179.641 179.641 178.031 1.610 RESID 67 (L): CA 57.587 57.587 57.651 -0.064 RESID 67 (L): CB 41.682 41.682 41.199 0.483 RESID 67 (L): H 6.975 6.975 7.630 -0.655 RESID 68 (A): N 120.639 120.639 121.122 -0.483 RESID 68 (A): HA 3.435 3.435 3.364 0.071 RESID 68 (A): C 179.087 179.087 179.353 -0.266 RESID 68 (A): CA 55.736 55.736 54.945 0.791 RESID 68 (A): CB 19.013 19.013 17.958 1.055 RESID 68 (A): H 8.225 8.225 7.888 0.337 RESID 69 (V): N 118.866 118.866 118.649 0.217 RESID 69 (V): HA 3.239 3.239 3.655 -0.416 RESID 69 (V): C 178.798 178.798 177.317 1.481 RESID 69 (V): CA 67.025 67.025 65.849 1.176 RESID 69 (V): CB 31.837 31.837 31.161 0.676 RESID 69 (V): H 8.162 8.162 7.644 0.518 RESID 70 (D): N 117.230 117.230 118.257 -1.027 RESID 70 (D): HA 4.054 4.054 4.412 -0.358 RESID 70 (D): C 178.297 178.297 177.116 1.181 RESID 70 (D): CA 57.269 57.269 56.960 0.309 RESID 70 (D): CB 39.622 39.622 41.223 -1.601 RESID 70 (D): H 8.262 8.262 7.946 0.316 RESID 71 (N): N 111.214 111.214 116.795 -5.581 RESID 71 (N): HA 4.863 4.863 4.645 0.218 RESID 71 (N): C 176.614 176.614 176.737 -0.123 RESID 71 (N): CA 55.601 55.601 54.472 1.129 RESID 71 (N): CB 41.600 41.600 39.773 1.827 RESID 71 (N): H 7.541 7.541 7.927 -0.386 RESID 72 (L): N 116.127 116.127 117.019 -0.892 RESID 72 (L): HA 4.649 4.649 4.250 0.399 RESID 72 (L): C 177.465 177.465 176.287 1.178 RESID 72 (L): CA 54.351 54.351 55.349 -0.998 RESID 72 (L): CB 42.548 42.548 42.065 0.483 RESID 72 (L): H 8.323 8.323 7.998 0.325 RESID 73 (N): N 118.792 118.792 117.578 1.214 RESID 73 (N): HA 4.411 4.411 4.679 -0.269 RESID 73 (N): C 177.085 177.085 176.599 0.486 RESID 73 (N): CA 56.554 56.554 54.836 1.718 RESID 73 (N): CB 39.458 39.458 38.367 1.091 RESID 73 (N): H 6.965 6.965 7.464 -0.499 RESID 74 (G): N 115.779 115.779 114.112 1.667 RESID 74 (G): C 172.848 172.848 173.929 -1.081 RESID 74 (G): CA 45.758 45.758 45.003 0.755 RESID 74 (G): H 9.389 9.389 8.597 0.792 RESID 75 (F): N 123.194 123.194 123.076 0.118 RESID 75 (F): HA 4.287 4.287 4.424 -0.137 RESID 75 (F): C 174.778 174.778 174.803 -0.025 RESID 75 (F): CA 58.873 58.873 58.256 0.617 RESID 75 (F): CB 41.602 41.602 40.154 1.448 RESID 75 (F): H 8.133 8.133 8.160 -0.027 RESID 76 (K): N 127.364 127.364 128.859 -1.495 RESID 76 (K): HA 4.671 4.671 4.579 0.092 RESID 76 (K): C 175.286 175.286 175.732 -0.446 RESID 76 (K): CA 56.252 56.252 55.764 0.488 RESID 76 (K): CB 33.201 33.201 32.276 0.925 RESID 76 (K): H 7.596 7.596 8.147 -0.551 RESID 77 (I): N 120.094 120.094 128.871 -8.777 RESID 77 (I): HA 4.358 4.358 4.269 0.089 RESID 77 (I): C 177.519 177.519 175.145 2.374 RESID 77 (I): CA 60.503 60.503 61.003 -0.500 RESID 77 (I): CB 40.636 40.636 39.526 1.110 RESID 77 (I): H 8.004 8.004 9.180 -1.176 RESID 78 (G): N 119.932 119.932 116.291 3.641 RESID 78 (G): C 175.944 175.944 175.585 0.359 RESID 78 (G): CA 47.219 47.219 44.834 2.385 RESID 78 (G): H 10.183 10.183 8.945 1.238 RESID 79 (G): N 104.505 104.505 104.836 -0.331 RESID 79 (G): C 173.347 173.347 173.682 -0.335 RESID 79 (G): CA 45.092 45.092 44.992 0.100 RESID 79 (G): H 8.892 8.892 8.750 0.142 RESID 80 (R): N 119.144 119.144 118.129 1.015 RESID 80 (R): HA 4.666 4.666 4.690 -0.024 RESID 80 (R): C 174.693 174.693 173.604 1.089 RESID 80 (R): CA 54.678 54.678 54.046 0.632 RESID 80 (R): CB 33.407 33.407 32.461 0.947 RESID 80 (R): H 7.281 7.281 7.445 -0.164 RESID 81 (A): N 126.229 126.229 121.734 4.495 RESID 81 (A): HA 4.201 4.201 5.470 -1.269 RESID 81 (A): C 176.967 176.967 176.498 0.469 RESID 81 (A): CA 51.129 51.129 50.375 0.754 RESID 81 (A): CB 19.200 19.200 21.828 -2.628 RESID 81 (A): H 8.673 8.673 8.275 0.398 RESID 82 (L): N 125.471 125.471 116.705 8.766 RESID 82 (L): HA 4.424 4.424 5.128 -0.704 RESID 82 (L): C 177.436 177.436 176.024 1.412 RESID 82 (L): CA 56.150 56.150 53.856 2.294 RESID 82 (L): CB 43.273 43.273 43.296 -0.023 RESID 82 (L): H 8.702 8.702 8.166 0.536 RESID 83 (K): N 123.609 123.609 121.805 1.804 RESID 83 (K): HA 5.005 5.005 5.360 -0.355 RESID 83 (K): C 174.759 174.759 175.418 -0.659 RESID 83 (K): CA 54.785 54.785 53.907 0.878 RESID 83 (K): CB 34.446 34.446 34.891 -0.445 RESID 83 (K): H 7.853 7.853 8.626 -0.773 RESID 84 (I): N 125.547 125.547 126.013 -0.466 RESID 84 (I): HA 5.699 5.699 5.608 0.091 RESID 84 (I): C 174.989 174.989 175.625 -0.636 RESID 84 (I): CA 58.419 58.419 59.546 -1.127 RESID 84 (I): CB 40.367 40.367 42.029 -1.662 RESID 84 (I): H 8.719 8.719 8.752 -0.033 RESID 85 (D): N 124.650 124.650 122.667 1.983 RESID 85 (D): HA 5.004 5.004 5.054 -0.050 RESID 85 (D): C 175.302 175.302 174.507 0.795 RESID 85 (D): CA 52.481 52.481 52.710 -0.229 RESID 85 (D): CB 45.469 45.469 44.215 1.254 RESID 85 (D): H 8.826 8.826 8.708 0.118 RESID 86 (H): N 121.936 121.936 118.783 3.153 RESID 86 (H): HA 4.703 4.703 5.503 -0.800 RESID 86 (H): C 175.216 175.216 175.002 0.214 RESID 86 (H): CA 57.944 57.944 55.724 2.220 RESID 86 (H): CB 31.480 31.480 32.139 -0.659 RESID 86 (H): H 8.909 8.909 8.562 0.347 RESID 87 (T): N 116.612 116.612 117.482 -0.870 RESID 87 (T): HA 4.688 4.688 4.711 -0.023 RESID 87 (T): CA 61.030 61.030 60.548 0.481 RESID 87 (T): CB 69.903 69.903 71.579 -1.676 RESID 87 (T): H 8.521 8.521 9.241 -0.720 RESID 88 (F): N 123.233 123.233 122.655 0.578 RESID 88 (F): HA 5.294 5.294 4.916 0.378 RESID 88 (F): C 176.452 176.452 173.866 2.586 RESID 88 (F): CA 55.933 55.933 56.930 -0.997 RESID 88 (F): CB 41.113 41.113 41.584 -0.471 RESID 88 (F): H 8.145 8.145 8.322 -0.177 RESID 89 (Y): N 122.872 122.872 122.107 0.765 RESID 89 (Y): HA 4.074 4.074 4.694 -0.620 RESID 89 (Y): C 173.089 173.089 173.440 -0.351 RESID 89 (Y): CA 57.529 57.529 55.936 1.593 RESID 89 (Y): CB 39.808 39.808 39.961 -0.153 RESID 89 (Y): H 8.242 8.242 7.422 0.820 RESID 90 (R): N 128.867 128.867 122.764 6.103 RESID 90 (R): HA 4.429 4.429 4.150 0.279 RESID 90 (R): CA 51.568 51.568 53.483 -1.915 RESID 90 (R): CB 30.994 30.994 29.671 1.323 RESID 90 (R): H 7.018 7.018 8.452 -1.434 RESID 91 (P): HA 4.190 4.190 4.115 0.075 RESID 91 (P): C 176.284 176.284 176.252 0.032 RESID 91 (P): CA 62.489 62.489 62.122 0.367 RESID 91 (P): CB 33.047 33.047 31.651 1.396 RESID 92 (K): N 119.987 119.987 122.981 -2.994 RESID 92 (K): HA 4.682 4.682 4.290 0.392 RESID 92 (K): CA 54.687 54.687 56.183 -1.496 RESID 92 (K): CB 35.059 35.059 33.416 1.643 RESID 92 (K): H 8.672 8.672 8.114 0.558 RESID 93 (R): HA 4.174 4.174 4.196 -0.022 RESID 93 (R): C 178.848 178.848 178.458 0.390 RESID 93 (R): CA 59.192 59.192 58.463 0.729 RESID 93 (R): CB 29.796 29.796 29.482 0.314 RESID 94 (S): N 112.252 112.252 115.285 -3.033 RESID 94 (S): HA 4.266 4.266 4.337 -0.071 RESID 94 (S): C 175.827 175.827 175.014 0.813 RESID 94 (S): CA 60.087 60.087 60.916 -0.829 RESID 94 (S): CB 62.266 62.266 62.843 -0.577 RESID 94 (S): H 8.353 8.353 8.563 -0.210 RESID 95 (L): N 122.261 122.261 120.491 1.770 RESID 95 (L): HA 4.665 4.665 4.688 -0.023 RESID 95 (L): C 175.444 175.444 177.178 -1.734 RESID 95 (L): CA 54.104 54.104 53.267 0.837 RESID 95 (L): CB 41.912 41.912 41.719 0.193 RESID 95 (L): H 7.229 7.229 7.375 -0.146 RESID 96 (Q): N 118.873 118.873 120.588 -1.715 RESID 96 (Q): HA 4.093 4.093 4.204 -0.111 RESID 96 (Q): C 177.668 177.668 177.370 0.298 RESID 96 (Q): CA 60.710 60.710 59.184 1.526 RESID 96 (Q): CB 28.981 28.981 28.067 0.914 RESID 96 (Q): H 7.390 7.390 7.828 -0.438 RESID 97 (K): N 116.416 116.416 119.304 -2.888 RESID 97 (K): HA 4.117 4.117 4.059 0.058 RESID 97 (K): C 179.237 179.237 179.194 0.043 RESID 97 (K): CA 59.393 59.393 58.451 0.942 RESID 97 (K): CB 31.516 31.516 31.596 -0.080 RESID 97 (K): H 8.595 8.595 8.329 0.266 RESID 98 (Y): N 123.922 123.922 121.671 2.251 RESID 98 (Y): HA 4.137 4.137 4.112 0.025 RESID 98 (Y): C 177.309 177.309 177.609 -0.300 RESID 98 (Y): CA 62.229 62.229 62.141 0.088 RESID 98 (Y): CB 37.290 37.290 38.575 -1.285 RESID 98 (Y): H 7.558 7.558 8.050 -0.492 RESID 99 (Y): N 118.047 118.047 118.219 -0.172 RESID 99 (Y): HA 5.108 5.108 4.069 1.039 RESID 99 (Y): CA 57.898 57.898 62.212 -4.314 RESID 99 (Y): CB 37.222 37.222 38.215 -0.994 RESID 99 (Y): H 8.624 8.624 7.701 0.923 RESID 100 (E): N 118.804 118.804 118.508 0.296 RESID 100 (E): HA 4.066 4.066 3.975 0.091 RESID 100 (E): C 178.595 178.595 178.342 0.253 RESID 100 (E): CA 59.485 59.485 59.411 0.074 RESID 100 (E): CB 29.795 29.795 29.134 0.661 RESID 100 (E): H 8.348 8.348 8.992 -0.644 RESID 101 (A): N 123.315 123.315 122.112 1.203 RESID 101 (A): HA 4.295 4.295 4.077 0.218 RESID 101 (A): C 181.438 181.438 179.783 1.655 RESID 101 (A): CA 54.858 54.858 54.678 0.180 RESID 101 (A): CB 18.677 18.677 18.209 0.468 RESID 101 (A): H 7.963 7.963 7.709 0.254 RESID 102 (V): N 120.092 120.092 119.139 0.953 RESID 102 (V): HA 3.777 3.777 3.374 0.403 RESID 102 (V): C 176.958 176.958 177.674 -0.716 RESID 102 (V): CA 67.405 67.405 66.423 0.982 RESID 102 (V): CB 31.836 31.836 31.645 0.191 RESID 102 (V): H 8.321 8.321 7.784 0.537 RESID 103 (K): N 120.226 120.226 118.801 1.425 RESID 103 (K): HA 3.926 3.926 4.003 -0.077 RESID 103 (K): C 178.354 178.354 178.696 -0.342 RESID 103 (K): CA 59.683 59.683 59.404 0.279 RESID 103 (K): CB 32.176 32.176 31.725 0.451 RESID 103 (K): H 8.266 8.266 8.205 0.061 RESID 104 (E): N 116.521 116.521 119.141 -2.620 RESID 104 (E): HA 3.961 3.961 4.043 -0.082 RESID 104 (E): C 178.628 178.628 178.622 0.006 RESID 104 (E): CA 59.110 59.110 59.283 -0.173 RESID 104 (E): CB 29.725 29.725 29.061 0.664 RESID 104 (E): H 8.027 8.027 8.297 -0.270 RESID 105 (E): N 118.569 118.569 117.855 0.714 RESID 105 (E): HA 3.900 3.900 4.219 -0.319 RESID 105 (E): C 178.399 178.399 179.033 -0.634 RESID 105 (E): CA 58.265 58.265 57.907 0.357 RESID 105 (E): CB 29.773 29.773 29.826 -0.053 RESID 105 (E): H 7.225 7.225 7.670 -0.445 RESID 106 (L): N 116.938 116.938 119.490 -2.552 RESID 106 (L): HA 4.033 4.033 4.036 -0.003 RESID 106 (L): C 179.770 179.770 179.448 0.322 RESID 106 (L): CA 56.925 56.925 57.536 -0.611 RESID 106 (L): CB 40.285 40.285 41.731 -1.446 RESID 106 (L): H 8.273 8.273 7.500 0.773 RESID 107 (D): N 119.855 119.855 119.416 0.439 RESID 107 (D): HA 4.548 4.548 4.384 0.164 RESID 107 (D): C 177.891 177.891 177.776 0.115 RESID 107 (D): CA 55.933 55.933 57.526 -1.593 RESID 107 (D): CB 40.714 40.714 40.697 0.017 RESID 107 (D): H 8.286 8.286 8.844 -0.558 RESID 108 (R): N 118.853 118.853 116.621 2.232 RESID 108 (R): HA 4.081 4.081 4.151 -0.070 RESID 108 (R): C 177.325 177.325 177.689 -0.364 RESID 108 (R): CA 58.009 58.009 57.809 0.200 RESID 108 (R): CB 30.404 30.404 29.680 0.724 RESID 108 (R): H 7.406 7.406 7.375 0.031 RESID 109 (D): N 119.636 119.636 118.141 1.495 RESID 109 (D): HA 4.535 4.535 4.607 -0.072 RESID 109 (D): C 176.758 176.758 177.363 -0.605 RESID 109 (D): CA 55.238 55.238 55.321 -0.083 RESID 109 (D): CB 40.745 40.745 42.066 -1.321 RESID 109 (D): H 7.853 7.853 7.846 0.007 RESID 110 (I): N 119.905 119.905 119.145 0.760 RESID 110 (I): HA 4.104 4.104 4.016 0.088 RESID 110 (I): C 176.642 176.642 176.755 -0.113 RESID 110 (I): CA 61.776 61.776 63.871 -2.095 RESID 110 (I): CB 38.454 38.454 38.838 -0.384 RESID 110 (I): H 7.623 7.623 7.447 0.176 RESID 111 (V): N 122.938 122.938 121.114 1.824 RESID 111 (V): HA 4.078 4.078 3.932 0.146 RESID 111 (V): C 176.668 176.668 175.159 1.509 RESID 111 (V): CA 63.037 63.037 63.323 -0.286 RESID 111 (V): CB 32.482 32.482 32.381 0.101 RESID 111 (V): H 8.043 8.043 7.921 0.122 RESID 112 (S): N 118.345 118.345 124.175 -5.830 RESID 112 (S): HA 4.417 4.417 4.527 -0.110 RESID 112 (S): C 174.925 174.925 174.213 0.712 RESID 112 (S): CA 58.848 58.848 57.625 1.223 RESID 112 (S): CB 63.551 63.551 64.075 -0.524 RESID 112 (S): H 8.210 8.210 8.489 -0.279 RESID 113 (K): N 122.729 122.729 124.971 -2.242 RESID 113 (K): HA 4.318 4.318 4.325 -0.007 RESID 113 (K): CA 56.596 56.596 56.044 0.552 RESID 113 (K): CB 32.846 32.846 31.294 1.552 RESID 113 (K): H 8.295 8.295 8.658 -0.363 RESID 114 (N): N 119.243 119.243 123.174 -3.931 RESID 114 (N): HA 4.678 4.678 4.763 -0.085 RESID 114 (N): CA 53.483 53.483 53.724 -0.241 RESID 114 (N): CB 38.858 38.858 38.947 -0.089 RESID 114 (N): H 8.372 8.372 8.398 -0.026 RESID 115 (N): N 119.155 119.155 118.497 0.658 RESID 115 (N): HA 4.682 4.682 4.831 -0.149 RESID 115 (N): C 174.877 174.877 174.454 0.423 RESID 115 (N): CA 53.483 53.483 53.120 0.363 RESID 115 (N): CB 38.858 38.858 39.010 -0.152 RESID 115 (N): H 8.372 8.372 8.455 -0.083 RESID 116 (A): N 123.743 123.743 128.482 -4.739 RESID 116 (A): HA 4.329 4.329 4.536 -0.207 RESID 116 (A): C 177.574 177.574 177.195 0.379 RESID 116 (A): CA 52.693 52.693 51.643 1.050 RESID 116 (A): CB 19.347 19.347 17.632 1.715 RESID 116 (A): H 8.116 8.116 8.685 -0.569 RESID 117 (E): N 120.161 120.161 121.747 -1.586 RESID 117 (E): HA 4.273 4.273 4.053 0.220 RESID 117 (E): C 175.557 175.557 176.962 -1.405 RESID 117 (E): CA 56.659 56.659 57.793 -1.134 RESID 117 (E): CB 30.154 30.154 30.179 -0.025 RESID 117 (E): H 8.220 8.220 8.341 -0.121 N HA C CA CB H RESID 3 (M): -2.874 0.166 -0.133 -0.768 0.681 -0.276 RESID 4 (G): -4.754 ----- -0.288 0.623 ----- 0.141 RESID 5 (N): 0.186 0.218 -0.566 -1.828 0.201 -0.185 RESID 6 (E): 4.102 -0.010 0.519 -0.811 -1.562 -0.221 RESID 7 (Y): 5.748 -0.131 -0.195 1.357 -3.821 0.503 RESID 8 (K): 1.581 0.135 0.107 -1.972 1.260 -0.887 RESID 9 (D): 4.783 -0.083 0.180 0.538 1.721 0.025 RESID 10 (N): -0.235 0.138 ----- -0.335 0.200 0.536 RESID 11 (A): ----- 0.086 ----- 0.504 -0.496 ----- RESID 12 (Y): -0.019 -0.009 2.406 -0.754 3.479 0.251 RESID 13 (I): -7.641 0.034 -0.535 0.827 -0.100 -0.018 RESID 14 (Y): -4.618 -0.053 -0.808 -1.438 0.680 0.197 RESID 15 (I): -0.868 -0.736 -1.008 -0.005 1.278 -0.057 RESID 16 (G): 0.008 ----- 0.299 0.434 ----- 0.689 RESID 17 (N): -2.436 0.337 1.560 -0.343 -0.044 0.456 RESID 18 (L): -7.885 -0.439 2.978 0.554 -3.209 0.118 RESID 19 (N): 4.578 -0.354 1.277 2.799 -1.419 0.360 RESID 20 (R): 3.118 -0.068 -0.676 -0.138 -0.268 0.228 RESID 21 (E): 3.188 0.132 0.382 -0.375 1.419 0.862 RESID 22 (L): -7.102 0.152 2.138 1.076 0.836 -0.595 RESID 23 (T): -3.184 -0.352 -0.142 0.581 0.615 0.567 RESID 24 (E): -3.541 -0.295 0.145 2.935 -1.768 0.685 RESID 25 (G): -1.863 ----- -0.578 0.937 ----- 0.471 RESID 26 (D): 0.549 0.100 -0.169 0.790 0.837 0.207 RESID 27 (I): -1.782 -0.084 0.426 0.461 -0.099 0.534 RESID 28 (L): -1.548 -0.036 0.118 0.199 0.750 -0.083 RESID 29 (T): 6.373 0.024 -1.009 0.653 -0.210 0.832 RESID 30 (V): -3.835 -0.027 1.978 -0.477 0.959 0.060 RESID 31 (F): -5.909 -0.779 0.894 2.311 -1.171 -0.223 RESID 32 (S): 3.920 0.797 -2.175 0.435 0.985 -0.245 RESID 33 (E): 1.067 -1.869 -3.362 1.467 -1.919 -0.513 RESID 34 (Y): -9.287 -0.357 -1.662 -0.595 0.004 -1.619 RESID 35 (G): -1.249 ----- -1.987 -0.225 ----- -0.002 RESID 36 (V): 0.342 0.018 ----- 0.302 0.657 -0.972 RESID 37 (P): ----- 0.465 ----- -0.183 1.111 ----- RESID 38 (V): -2.918 0.479 ----- -1.927 0.415 1.166 RESID 39 (D): -0.067 -0.197 1.088 0.408 -0.070 -0.101 RESID 40 (V): -2.240 -0.019 -3.110 0.602 -0.657 -0.785 RESID 41 (I): 1.421 0.037 2.211 2.211 1.417 -0.241 RESID 42 (L): 1.602 -0.262 -0.910 0.083 -0.029 -0.040 RESID 43 (S): 0.815 -0.597 0.703 1.298 0.266 -0.585 RESID 44 (R): 2.588 -0.340 -0.231 0.495 1.097 0.481 RESID 45 (D): 0.189 -0.147 0.450 0.037 0.770 0.206 RESID 46 (E): 0.271 -0.074 -1.253 0.403 -0.181 0.319 RESID 47 (N): -1.222 0.212 -0.363 -0.195 0.690 0.297 RESID 48 (T): -4.351 -0.030 1.026 -0.505 0.894 0.326 RESID 49 (G): 1.593 ----- -0.042 0.076 ----- 1.020 RESID 50 (E): 2.284 -0.161 0.428 0.918 0.782 -0.367 RESID 51 (S): -4.708 0.002 1.273 -0.821 1.756 0.178 RESID 52 (Q): -1.806 0.083 0.517 -1.969 0.703 0.231 RESID 53 (G): -0.875 ----- -0.996 1.815 ----- 0.500 RESID 54 (F): -6.324 0.208 -1.632 -0.585 -2.226 -0.371 RESID 55 (A): 0.611 0.087 -1.601 -1.038 2.892 0.167 RESID 56 (Y): -1.492 -0.032 1.116 -1.108 -0.557 -0.169 RESID 57 (L): 1.197 -0.492 -1.995 0.976 0.467 -0.674 RESID 58 (K): 3.780 -0.524 -0.125 -0.042 0.362 -0.811 RESID 59 (Y): 1.165 0.376 ----- -0.109 2.772 0.723 RESID 60 (E): 1.136 -0.338 -1.108 1.097 0.783 -0.024 RESID 61 (D): -0.520 -0.043 0.917 -1.816 0.285 0.410 RESID 62 (Q): 5.558 0.040 0.768 0.241 -1.204 0.305 RESID 63 (R): 0.404 -0.272 0.539 -1.033 ----- 0.232 RESID 64 (S): 2.626 -0.404 -0.340 3.017 ----- 0.389 RESID 65 (T): -8.684 -0.276 -0.633 -0.466 -0.326 0.519 RESID 66 (I): 1.285 -0.226 -0.704 -0.975 0.680 -1.700 RESID 67 (L): -6.563 -0.111 1.610 -0.064 0.483 -0.655 RESID 68 (A): -0.483 0.071 -0.266 0.791 1.055 0.337 RESID 69 (V): 0.217 -0.416 1.481 1.176 0.676 0.518 RESID 70 (D): -1.027 -0.358 1.181 0.309 -1.601 0.316 RESID 71 (N): -5.581 0.218 -0.123 1.129 1.827 -0.386 RESID 72 (L): -0.892 0.399 1.178 -0.998 0.483 0.325 RESID 73 (N): 1.214 -0.269 0.486 1.718 1.091 -0.499 RESID 74 (G): 1.667 ----- -1.081 0.755 ----- 0.792 RESID 75 (F): 0.118 -0.137 -0.025 0.617 1.448 -0.027 RESID 76 (K): -1.495 0.092 -0.446 0.488 0.925 -0.551 RESID 77 (I): -8.777 0.089 2.374 -0.500 1.110 -1.176 RESID 78 (G): 3.641 ----- 0.359 2.385 ----- 1.238 RESID 79 (G): -0.331 ----- -0.335 0.100 ----- 0.142 RESID 80 (R): 1.015 -0.024 1.089 0.632 0.947 -0.164 RESID 81 (A): 4.495 -1.269 0.469 0.754 -2.628 0.398 RESID 82 (L): 8.766 -0.704 1.412 2.294 -0.023 0.536 RESID 83 (K): 1.804 -0.355 -0.659 0.878 -0.445 -0.773 RESID 84 (I): -0.466 0.091 -0.636 -1.127 -1.662 -0.033 RESID 85 (D): 1.983 -0.050 0.795 -0.229 1.254 0.118 RESID 86 (H): 3.153 -0.800 0.214 2.220 -0.659 0.347 RESID 87 (T): -0.870 -0.023 ----- 0.481 -1.676 -0.720 RESID 88 (F): 0.578 0.378 2.586 -0.997 -0.471 -0.177 RESID 89 (Y): 0.765 -0.620 -0.351 1.593 -0.153 0.820 RESID 90 (R): 6.103 0.279 ----- -1.915 1.323 -1.434 RESID 91 (P): ----- 0.075 0.032 0.367 1.396 ----- RESID 92 (K): -2.994 0.392 ----- -1.496 1.643 0.558 RESID 93 (R): ----- -0.022 0.390 0.729 0.314 ----- RESID 94 (S): -3.033 -0.071 0.813 -0.829 -0.577 -0.210 RESID 95 (L): 1.770 -0.023 -1.734 0.837 0.193 -0.146 RESID 96 (Q): -1.715 -0.111 0.298 1.526 0.914 -0.438 RESID 97 (K): -2.888 0.058 0.043 0.942 -0.080 0.266 RESID 98 (Y): 2.251 0.025 -0.300 0.088 -1.285 -0.492 RESID 99 (Y): -0.172 1.039 ----- -4.314 -0.994 0.923 RESID 100 (E): 0.296 0.091 0.253 0.074 0.661 -0.644 RESID 101 (A): 1.203 0.218 1.655 0.180 0.468 0.254 RESID 102 (V): 0.953 0.403 -0.716 0.982 0.191 0.537 RESID 103 (K): 1.425 -0.077 -0.342 0.279 0.451 0.061 RESID 104 (E): -2.620 -0.082 0.006 -0.173 0.664 -0.270 RESID 105 (E): 0.714 -0.319 -0.634 0.357 -0.053 -0.445 RESID 106 (L): -2.552 -0.003 0.322 -0.611 -1.446 0.773 RESID 107 (D): 0.439 0.164 0.115 -1.593 0.017 -0.558 RESID 108 (R): 2.232 -0.070 -0.364 0.200 0.724 0.031 RESID 109 (D): 1.495 -0.072 -0.605 -0.083 -1.321 0.007 RESID 110 (I): 0.760 0.088 -0.113 -2.095 -0.384 0.176 RESID 111 (V): 1.824 0.146 1.509 -0.286 0.101 0.122 RESID 112 (S): -5.830 -0.110 0.712 1.223 -0.524 -0.279 RESID 113 (K): -2.242 -0.007 ----- 0.552 1.552 -0.363 RESID 114 (N): -3.931 -0.085 ----- -0.241 -0.089 -0.026 RESID 115 (N): 0.658 -0.149 0.423 0.363 -0.152 -0.083 RESID 116 (A): -4.739 -0.207 0.379 1.050 1.715 -0.569 RESID 117 (E): -1.586 0.220 -1.405 -1.134 -0.025 -0.121 DATA CS_STAT_INFO N RMS: 3.427 ppm Count: 111 Average Difference: 0.424 +/- 3.416 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 125 Average Difference: 0.040 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.169 ppm Count: 104 Average Difference: -0.106 +/- 1.170 ppm DATA CS_STAT_INFO CA RMS: 1.169 ppm Count: 116 Average Difference: -0.179 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 105 Average Difference: -0.186 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 111 Average Difference: -0.016 +/- 0.552 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.113 0.227 RESID 2 (A): C 177.830 177.830 177.285 0.545 RESID 2 (A): CA 52.693 52.693 53.067 -0.374 RESID 2 (A): CB 19.359 19.359 17.756 1.603 RESID 3 (M): N 119.580 119.580 118.698 0.882 RESID 3 (M): HA 4.482 4.482 4.606 -0.124 RESID 3 (M): C 176.714 176.714 176.576 0.138 RESID 3 (M): CA 55.590 55.590 54.502 1.088 RESID 3 (M): CB 32.922 32.922 32.518 0.404 RESID 3 (M): H 8.451 8.451 7.999 0.452 RESID 4 (G): N 109.951 109.951 112.172 -2.221 RESID 4 (G): C 174.082 174.082 174.203 -0.121 RESID 4 (G): CA 45.466 45.466 44.547 0.919 RESID 4 (G): H 8.400 8.400 9.021 -0.621 RESID 5 (N): N 118.667 118.667 122.520 -3.853 RESID 5 (N): HA 4.684 4.684 4.570 0.114 RESID 5 (N): C 175.489 175.489 175.456 0.033 RESID 5 (N): CA 53.501 53.501 54.167 -0.666 RESID 5 (N): CB 38.966 38.966 38.637 0.329 RESID 5 (N): H 8.378 8.378 7.986 0.392 RESID 6 (E): N 120.908 120.908 118.215 2.693 RESID 6 (E): HA 4.166 4.166 4.120 0.046 RESID 6 (E): C 176.336 176.336 176.343 -0.007 RESID 6 (E): CA 57.269 57.269 57.531 -0.262 RESID 6 (E): CB 29.736 29.736 29.293 0.443 RESID 6 (E): H 8.620 8.620 8.316 0.304 RESID 7 (Y): N 120.339 120.339 118.712 1.627 RESID 7 (Y): HA 4.500 4.500 4.397 0.103 RESID 7 (Y): C 175.808 175.808 175.757 0.051 RESID 7 (Y): CA 58.151 58.151 59.222 -1.071 RESID 7 (Y): CB 38.194 38.194 38.513 -0.319 RESID 7 (Y): H 8.045 8.045 7.257 0.788 RESID 8 (K): N 121.700 121.700 122.689 -0.989 RESID 8 (K): HA 4.150 4.150 4.371 -0.221 RESID 8 (K): C 175.868 175.868 176.960 -1.092 RESID 8 (K): CA 56.562 56.562 57.077 -0.515 RESID 8 (K): CB 33.158 33.158 33.953 -0.795 RESID 8 (K): H 7.829 7.829 8.326 -0.497 RESID 9 (D): N 119.811 119.811 118.405 1.406 RESID 9 (D): HA 4.638 4.638 4.525 0.113 RESID 9 (D): C 175.972 175.972 175.020 0.952 RESID 9 (D): CA 54.624 54.624 54.732 -0.108 RESID 9 (D): CB 41.539 41.539 40.751 0.788 RESID 9 (D): H 8.137 8.137 8.585 -0.448 RESID 10 (N): N 119.794 119.794 117.739 2.055 RESID 10 (N): HA 4.972 4.972 5.086 -0.114 RESID 10 (N): CA 52.845 52.845 52.726 0.119 RESID 10 (N): CB 38.759 38.759 38.439 0.320 RESID 10 (N): H 8.292 8.292 8.068 0.224 RESID 11 (A): HA 4.603 4.603 4.621 -0.018 RESID 11 (A): CA 53.249 53.249 52.338 0.911 RESID 11 (A): CB 19.188 19.188 19.775 -0.587 RESID 12 (Y): N 118.889 118.889 119.489 -0.600 RESID 12 (Y): HA 5.144 5.144 5.345 -0.201 RESID 12 (Y): C 177.773 177.773 175.706 2.067 RESID 12 (Y): CA 57.183 57.183 58.630 -1.447 RESID 12 (Y): CB 42.582 42.582 39.766 2.816 RESID 12 (Y): H 8.057 8.057 7.843 0.214 RESID 13 (I): N 112.765 112.765 118.183 -5.418 RESID 13 (I): HA 5.154 5.154 4.911 0.243 RESID 13 (I): C 174.312 174.312 174.375 -0.063 RESID 13 (I): CA 60.036 60.036 59.358 0.678 RESID 13 (I): CB 39.896 39.896 40.762 -0.866 RESID 13 (I): H 9.310 9.310 9.313 -0.003 RESID 14 (Y): N 124.417 124.417 128.622 -4.205 RESID 14 (Y): HA 4.707 4.707 4.911 -0.204 RESID 14 (Y): C 173.058 173.058 174.066 -1.008 RESID 14 (Y): CA 56.212 56.212 57.365 -1.153 RESID 14 (Y): CB 40.219 40.219 39.266 0.953 RESID 14 (Y): H 9.252 9.252 9.209 0.043 RESID 15 (I): N 127.660 127.660 129.200 -1.540 RESID 15 (I): HA 4.265 4.265 5.138 -0.873 RESID 15 (I): C 173.705 173.705 174.805 -1.100 RESID 15 (I): CA 59.486 59.486 59.649 -0.163 RESID 15 (I): CB 40.002 40.002 38.522 1.480 RESID 15 (I): H 8.558 8.558 8.672 -0.114 RESID 16 (G): N 112.792 112.792 112.362 0.430 RESID 16 (G): C 173.110 173.110 172.952 0.158 RESID 16 (G): CA 43.249 43.249 42.917 0.332 RESID 16 (G): H 9.516 9.516 8.713 0.803 RESID 17 (N): N 115.139 115.139 116.760 -1.621 RESID 17 (N): HA 4.396 4.396 4.169 0.227 RESID 17 (N): C 174.854 174.854 174.209 0.645 RESID 17 (N): CA 53.236 53.236 53.828 -0.592 RESID 17 (N): CB 37.933 37.933 37.925 0.008 RESID 17 (N): H 8.511 8.511 8.178 0.333 RESID 18 (L): N 114.660 114.660 118.315 -3.655 RESID 18 (L): HA 4.036 4.036 4.464 -0.428 RESID 18 (L): C 178.161 178.161 176.067 2.094 RESID 18 (L): CA 53.884 53.884 53.899 -0.015 RESID 18 (L): CB 42.562 42.562 43.996 -1.434 RESID 18 (L): H 7.839 7.839 7.582 0.257 RESID 19 (N): N 122.707 122.707 118.345 4.362 RESID 19 (N): HA 4.363 4.363 4.673 -0.310 RESID 19 (N): C 178.037 178.037 176.478 1.559 RESID 19 (N): CA 54.604 54.604 53.357 1.247 RESID 19 (N): CB 38.812 38.812 39.425 -0.613 RESID 19 (N): H 8.779 8.779 8.486 0.293 RESID 20 (R): N 128.724 128.724 121.129 7.595 RESID 20 (R): HA 3.853 3.853 4.067 -0.214 RESID 20 (R): C 175.612 175.612 176.345 -0.733 RESID 20 (R): CA 58.774 58.774 58.176 0.598 RESID 20 (R): CB 29.684 29.684 30.341 -0.657 RESID 20 (R): H 8.954 8.954 8.735 0.219 RESID 21 (E): N 117.609 117.609 117.273 0.336 RESID 21 (E): HA 4.273 4.273 4.194 0.079 RESID 21 (E): C 177.285 177.285 175.915 1.370 RESID 21 (E): CA 56.782 56.782 56.602 0.180 RESID 21 (E): CB 30.498 30.498 28.912 1.587 RESID 21 (E): H 9.092 9.092 8.412 0.680 RESID 22 (L): N 116.169 116.169 123.307 -7.138 RESID 22 (L): HA 4.556 4.556 4.487 0.069 RESID 22 (L): C 178.328 178.328 176.003 2.325 RESID 22 (L): CA 55.656 55.656 54.361 1.295 RESID 22 (L): CB 42.226 42.226 41.835 0.391 RESID 22 (L): H 7.208 7.208 7.274 -0.066 RESID 23 (T): N 113.733 113.733 117.179 -3.446 RESID 23 (T): HA 4.349 4.349 4.607 -0.258 RESID 23 (T): C 175.225 175.225 175.375 -0.150 RESID 23 (T): CA 59.960 59.960 59.605 0.355 RESID 23 (T): CB 72.172 72.172 71.425 0.746 RESID 23 (T): H 8.732 8.732 8.129 0.603 RESID 24 (E): N 119.838 119.838 123.720 -3.882 RESID 24 (E): HA 3.657 3.657 3.975 -0.318 RESID 24 (E): C 178.983 178.983 178.742 0.241 RESID 24 (E): CA 63.571 63.571 60.833 2.738 RESID 24 (E): CB 27.346 27.346 29.182 -1.836 RESID 24 (E): H 9.761 9.761 9.021 0.740 RESID 25 (G): N 104.462 104.462 105.817 -1.355 RESID 25 (G): C 175.139 175.139 175.600 -0.461 RESID 25 (G): CA 47.605 47.605 46.749 0.856 RESID 25 (G): H 8.486 8.486 8.053 0.433 RESID 26 (D): N 123.296 123.296 123.276 0.020 RESID 26 (D): HA 4.570 4.570 4.532 0.038 RESID 26 (D): C 178.135 178.135 178.355 -0.220 RESID 26 (D): CA 57.812 57.812 56.742 1.071 RESID 26 (D): CB 41.885 41.885 41.170 0.715 RESID 26 (D): H 7.960 7.960 7.833 0.127 RESID 27 (I): N 118.853 118.853 121.124 -2.271 RESID 27 (I): HA 3.607 3.607 3.745 -0.138 RESID 27 (I): C 178.424 178.424 178.160 0.264 RESID 27 (I): CA 65.741 65.741 65.071 0.670 RESID 27 (I): CB 37.712 37.712 37.847 -0.135 RESID 27 (I): H 8.159 8.159 8.122 0.037 RESID 28 (L): N 118.549 118.549 120.101 -1.552 RESID 28 (L): HA 3.904 3.904 3.915 -0.011 RESID 28 (L): C 180.057 180.057 179.297 0.760 RESID 28 (L): CA 58.531 58.531 58.399 0.132 RESID 28 (L): CB 41.945 41.945 41.261 0.684 RESID 28 (L): H 8.414 8.414 8.483 -0.069 RESID 29 (T): N 122.156 122.156 113.412 8.744 RESID 29 (T): HA 4.032 4.032 4.018 0.014 RESID 29 (T): C 175.113 175.113 175.518 -0.405 RESID 29 (T): CA 66.754 66.754 65.948 0.806 RESID 29 (T): CB 68.490 68.490 68.574 -0.084 RESID 29 (T): H 8.715 8.715 7.758 0.957 RESID 30 (V): N 116.487 116.487 118.452 -1.965 RESID 30 (V): HA 3.831 3.831 3.809 0.022 RESID 30 (V): C 179.968 179.968 177.695 2.273 RESID 30 (V): CA 65.515 65.515 64.725 0.790 RESID 30 (V): CB 33.044 33.044 31.868 1.176 RESID 30 (V): H 7.713 7.713 7.751 -0.038 RESID 31 (F): N 113.658 113.658 118.305 -4.647 RESID 31 (F): HA 3.867 3.867 4.619 -0.752 RESID 31 (F): C 179.577 179.577 178.332 1.245 RESID 31 (F): CA 62.403 62.403 59.782 2.620 RESID 31 (F): CB 37.313 37.313 38.527 -1.214 RESID 31 (F): H 8.876 8.876 9.030 -0.154 RESID 32 (S): N 118.635 118.635 115.475 3.160 RESID 32 (S): HA 5.381 5.381 4.644 0.737 RESID 32 (S): C 172.662 172.662 175.336 -2.674 RESID 32 (S): CA 61.338 61.338 60.299 1.039 RESID 32 (S): CB 63.875 63.875 62.886 0.989 RESID 32 (S): H 8.106 8.106 8.275 -0.169 RESID 33 (E): N 121.234 121.234 121.470 -0.236 RESID 33 (E): HA 2.157 2.157 3.863 -1.706 RESID 33 (E): C 174.223 174.223 177.656 -3.433 RESID 33 (E): CA 59.640 59.640 58.606 1.034 RESID 33 (E): CB 27.831 27.831 29.165 -1.334 RESID 33 (E): H 6.964 6.964 7.421 -0.457 RESID 34 (Y): N 107.930 107.930 115.110 -7.180 RESID 34 (Y): HA 4.153 4.153 4.695 -0.542 RESID 34 (Y): C 173.208 173.208 175.735 -2.527 RESID 34 (Y): CA 57.329 57.329 57.733 -0.404 RESID 34 (Y): CB 38.878 38.878 39.760 -0.882 RESID 34 (Y): H 6.229 6.229 7.467 -1.238 RESID 35 (G): N 103.542 103.542 105.989 -2.447 RESID 35 (G): C 170.379 170.379 172.009 -1.630 RESID 35 (G): CA 44.679 44.679 45.495 -0.816 RESID 35 (G): H 7.257 7.257 7.407 -0.150 RESID 36 (V): N 120.446 120.446 120.863 -0.417 RESID 36 (V): HA 4.504 4.504 4.402 0.102 RESID 36 (V): CA 59.715 59.715 59.429 0.286 RESID 36 (V): CB 34.031 34.031 33.044 0.987 RESID 36 (V): H 8.438 8.438 8.425 0.013 RESID 37 (P): HA 4.703 4.703 4.068 0.635 RESID 37 (P): CA 62.374 62.374 62.787 -0.413 RESID 37 (P): CB 32.071 32.071 31.197 0.874 RESID 38 (V): N 113.929 113.929 121.351 -7.422 RESID 38 (V): HA 4.482 4.482 3.913 0.569 RESID 38 (V): CA 60.454 60.454 64.096 -3.642 RESID 38 (V): CB 32.504 32.504 32.540 -0.036 RESID 38 (V): H 8.966 8.966 8.105 0.861 RESID 39 (D): N 118.213 118.213 116.839 1.374 RESID 39 (D): HA 4.675 4.675 4.747 -0.072 RESID 39 (D): C 174.637 174.637 173.451 1.186 RESID 39 (D): CA 54.688 54.688 53.616 1.072 RESID 39 (D): CB 43.807 43.807 43.565 0.242 RESID 39 (D): H 7.500 7.500 7.762 -0.262 RESID 40 (V): N 121.576 121.576 124.295 -2.719 RESID 40 (V): HA 4.991 4.991 5.036 -0.045 RESID 40 (V): C 170.562 170.562 173.291 -2.729 RESID 40 (V): CA 60.358 60.358 59.627 0.731 RESID 40 (V): CB 34.219 34.219 34.776 -0.557 RESID 40 (V): H 7.657 7.657 8.529 -0.872 RESID 41 (I): N 125.384 125.384 122.186 3.198 RESID 41 (I): HA 4.818 4.818 4.745 0.073 RESID 41 (I): C 175.425 175.425 172.955 2.470 RESID 41 (I): CA 61.490 61.490 59.331 2.159 RESID 41 (I): CB 42.556 42.556 41.106 1.450 RESID 41 (I): H 8.901 8.901 8.913 -0.012 RESID 42 (L): N 128.888 128.888 127.325 1.563 RESID 42 (L): HA 4.461 4.461 4.724 -0.263 RESID 42 (L): C 174.934 174.934 175.535 -0.601 RESID 42 (L): CA 53.377 53.377 53.374 0.003 RESID 42 (L): CB 43.539 43.539 43.119 0.420 RESID 42 (L): H 8.344 8.344 8.797 -0.453 RESID 43 (S): N 122.818 122.818 122.034 0.784 RESID 43 (S): HA 3.876 3.876 4.539 -0.663 RESID 43 (S): C 173.869 173.869 173.234 0.635 RESID 43 (S): CA 59.688 59.688 58.035 1.653 RESID 43 (S): CB 62.673 62.673 62.638 0.035 RESID 43 (S): H 8.362 8.362 8.823 -0.461 RESID 44 (R): N 128.045 128.045 125.239 2.806 RESID 44 (R): HA 4.829 4.829 5.099 -0.270 RESID 44 (R): C 175.031 175.031 175.292 -0.261 RESID 44 (R): CA 54.062 54.062 53.534 0.528 RESID 44 (R): CB 34.298 34.298 33.135 1.163 RESID 44 (R): H 8.079 8.079 7.655 0.424 RESID 45 (D): N 123.491 123.491 121.045 2.446 RESID 45 (D): HA 4.237 4.237 4.457 -0.220 RESID 45 (D): C 177.487 177.487 176.969 0.518 RESID 45 (D): CA 54.917 54.917 54.400 0.517 RESID 45 (D): CB 43.611 43.611 42.767 0.845 RESID 45 (D): H 8.663 8.663 8.533 0.130 RESID 46 (E): N 125.446 125.446 125.027 0.419 RESID 46 (E): HA 3.907 3.907 4.012 -0.105 RESID 46 (E): C 175.655 175.655 176.671 -1.016 RESID 46 (E): CA 58.873 58.873 58.383 0.490 RESID 46 (E): CB 29.654 29.654 29.870 -0.217 RESID 46 (E): H 9.007 9.007 8.755 0.252 RESID 47 (N): N 115.343 115.343 116.753 -1.410 RESID 47 (N): HA 4.884 4.884 4.656 0.228 RESID 47 (N): C 176.665 176.665 176.933 -0.268 RESID 47 (N): CA 54.939 54.939 54.960 -0.021 RESID 47 (N): CB 40.230 40.230 39.764 0.466 RESID 47 (N): H 8.947 8.947 8.408 0.539 RESID 48 (T): N 107.604 107.604 112.262 -4.658 RESID 48 (T): HA 4.468 4.468 4.464 0.004 RESID 48 (T): C 176.465 176.465 175.279 1.186 RESID 48 (T): CA 61.555 61.555 62.330 -0.775 RESID 48 (T): CB 71.342 71.342 70.166 1.176 RESID 48 (T): H 8.450 8.450 8.775 -0.325 RESID 49 (G): N 111.809 111.809 111.134 0.675 RESID 49 (G): C 173.193 173.193 173.295 -0.102 RESID 49 (G): CA 45.723 45.723 45.225 0.498 RESID 49 (G): H 8.632 8.632 7.999 0.633 RESID 50 (E): N 120.089 120.089 118.140 1.949 RESID 50 (E): HA 4.133 4.133 4.270 -0.137 RESID 50 (E): C 176.586 176.586 176.298 0.288 RESID 50 (E): CA 56.532 56.532 55.116 1.416 RESID 50 (E): CB 31.084 31.084 30.263 0.821 RESID 50 (E): H 7.825 7.825 7.846 -0.021 RESID 51 (S): N 115.686 115.686 118.514 -2.828 RESID 51 (S): HA 4.273 4.273 4.308 -0.035 RESID 51 (S): C 176.516 176.516 175.355 1.161 RESID 51 (S): CA 58.415 58.415 58.563 -0.148 RESID 51 (S): CB 64.668 64.668 63.331 1.337 RESID 51 (S): H 8.871 8.871 8.655 0.216 RESID 52 (Q): N 123.284 123.284 127.973 -4.689 RESID 52 (Q): HA 4.491 4.491 4.331 0.160 RESID 52 (Q): C 177.471 177.471 176.560 0.911 RESID 52 (Q): CA 55.147 55.147 55.914 -0.767 RESID 52 (Q): CB 29.880 29.880 29.465 0.415 RESID 52 (Q): H 9.103 9.103 8.720 0.383 RESID 53 (G): N 105.865 105.865 106.220 -0.355 RESID 53 (G): C 172.010 172.010 173.002 -0.992 RESID 53 (G): CA 46.645 46.645 44.870 1.775 RESID 53 (G): H 8.888 8.888 7.650 1.238 RESID 54 (F): N 112.097 112.097 118.458 -6.361 RESID 54 (F): HA 5.346 5.346 5.439 -0.093 RESID 54 (F): C 171.548 171.548 173.340 -1.792 RESID 54 (F): CA 55.671 55.671 55.729 -0.058 RESID 54 (F): CB 40.680 40.680 42.766 -2.086 RESID 54 (F): H 6.879 6.879 7.122 -0.243 RESID 55 (A): N 122.332 122.332 121.612 0.720 RESID 55 (A): HA 5.123 5.123 4.937 0.186 RESID 55 (A): C 173.074 173.074 174.535 -1.461 RESID 55 (A): CA 49.529 49.529 50.771 -1.242 RESID 55 (A): CB 25.739 25.739 22.699 3.040 RESID 55 (A): H 9.051 9.051 8.846 0.205 RESID 56 (Y): N 115.022 115.022 116.279 -1.257 RESID 56 (Y): HA 5.674 5.674 5.913 -0.239 RESID 56 (Y): C 175.292 175.292 174.455 0.837 RESID 56 (Y): CA 55.581 55.581 56.374 -0.793 RESID 56 (Y): CB 42.347 42.347 42.902 -0.555 RESID 56 (Y): H 9.007 9.007 9.006 0.001 RESID 57 (L): N 122.695 122.695 121.388 1.307 RESID 57 (L): HA 4.759 4.759 5.469 -0.710 RESID 57 (L): C 172.173 172.173 174.170 -1.997 RESID 57 (L): CA 54.816 54.816 53.791 1.024 RESID 57 (L): CB 46.906 46.906 46.547 0.358 RESID 57 (L): H 8.648 8.648 8.937 -0.289 RESID 58 (K): N 125.954 125.954 118.463 7.491 RESID 58 (K): HA 4.465 4.465 5.028 -0.563 RESID 58 (K): C 174.900 174.900 174.858 0.042 RESID 58 (K): CA 54.623 54.623 54.761 -0.139 RESID 58 (K): CB 36.546 36.546 35.307 1.239 RESID 58 (K): H 7.948 7.948 8.877 -0.929 RESID 59 (Y): N 126.396 126.396 122.695 3.701 RESID 59 (Y): HA 5.100 5.100 5.034 0.066 RESID 59 (Y): CA 57.974 57.974 58.191 -0.217 RESID 59 (Y): CB 42.498 42.498 39.558 2.940 RESID 59 (Y): H 9.007 9.007 8.167 0.840 RESID 60 (E): N 120.848 120.848 119.970 0.878 RESID 60 (E): HA 3.873 3.873 4.128 -0.255 RESID 60 (E): C 175.081 175.081 176.332 -1.251 RESID 60 (E): CA 59.053 59.053 58.078 0.975 RESID 60 (E): CB 30.867 30.867 30.398 0.469 RESID 60 (E): H 8.973 8.973 8.802 0.171 RESID 61 (D): N 117.604 117.604 118.182 -0.578 RESID 61 (D): HA 4.866 4.866 4.759 0.107 RESID 61 (D): C 176.598 176.598 176.917 -0.319 RESID 61 (D): CA 51.112 51.112 53.502 -2.390 RESID 61 (D): CB 43.424 43.424 41.934 1.490 RESID 61 (D): H 8.017 8.017 8.208 -0.191 RESID 62 (Q): N 126.427 126.427 126.597 -0.170 RESID 62 (Q): HA 4.270 4.270 4.127 0.143 RESID 62 (Q): C 178.514 178.514 177.330 1.184 RESID 62 (Q): CA 58.505 58.505 58.295 0.210 RESID 62 (Q): CB 27.973 27.973 28.861 -0.888 RESID 62 (Q): H 9.007 9.007 8.937 0.070 RESID 63 (R): N 121.369 121.369 118.924 2.445 RESID 63 (R): HA 3.720 3.720 4.163 -0.443 RESID 63 (R): C 178.566 178.566 178.323 0.243 RESID 63 (R): CA 59.082 59.082 57.657 1.425 RESID 63 (R): H 9.013 9.013 9.057 -0.044 RESID 64 (S): N 115.216 115.216 114.732 0.484 RESID 64 (S): HA 3.746 3.746 4.098 -0.352 RESID 64 (S): C 175.695 175.695 175.525 0.170 RESID 64 (S): CA 63.651 63.651 60.811 2.840 RESID 64 (S): H 8.207 8.207 7.866 0.341 RESID 65 (T): N 111.402 111.402 119.722 -8.320 RESID 65 (T): HA 3.785 3.785 4.048 -0.263 RESID 65 (T): C 175.556 175.556 176.076 -0.520 RESID 65 (T): CA 66.178 66.178 67.507 -1.329 RESID 65 (T): CB 68.414 68.414 68.863 -0.449 RESID 65 (T): H 7.640 7.640 7.226 0.414 RESID 66 (I): N 122.905 122.905 121.418 1.487 RESID 66 (I): HA 3.702 3.702 3.873 -0.171 RESID 66 (I): C 177.292 177.292 177.803 -0.511 RESID 66 (I): CA 64.254 64.254 64.949 -0.695 RESID 66 (I): CB 38.399 38.399 37.768 0.631 RESID 66 (I): H 6.702 6.702 7.598 -0.896 RESID 67 (L): N 114.425 114.425 119.734 -5.309 RESID 67 (L): HA 3.730 3.730 3.668 0.062 RESID 67 (L): C 179.641 179.641 178.623 1.018 RESID 67 (L): CA 57.587 57.587 57.524 0.063 RESID 67 (L): CB 41.682 41.682 40.597 1.085 RESID 67 (L): H 6.975 6.975 7.420 -0.445 RESID 68 (A): N 120.639 120.639 121.687 -1.048 RESID 68 (A): HA 3.435 3.435 4.026 -0.591 RESID 68 (A): C 179.087 179.087 179.651 -0.564 RESID 68 (A): CA 55.736 55.736 55.020 0.716 RESID 68 (A): CB 19.013 19.013 18.755 0.258 RESID 68 (A): H 8.225 8.225 7.634 0.591 RESID 69 (V): N 118.866 118.866 114.181 4.685 RESID 69 (V): HA 3.239 3.239 4.057 -0.818 RESID 69 (V): C 178.798 178.798 176.819 1.979 RESID 69 (V): CA 67.025 67.025 64.732 2.293 RESID 69 (V): CB 31.837 31.837 31.650 0.187 RESID 69 (V): H 8.162 8.162 7.552 0.610 RESID 70 (D): N 117.230 117.230 118.772 -1.542 RESID 70 (D): HA 4.054 4.054 4.632 -0.578 RESID 70 (D): C 178.297 178.297 177.184 1.113 RESID 70 (D): CA 57.269 57.269 56.146 1.123 RESID 70 (D): CB 39.622 39.622 42.596 -2.974 RESID 70 (D): H 8.262 8.262 7.697 0.565 RESID 71 (N): N 111.214 111.214 117.182 -5.968 RESID 71 (N): HA 4.863 4.863 4.749 0.114 RESID 71 (N): C 176.614 176.614 176.542 0.072 RESID 71 (N): CA 55.601 55.601 54.861 0.740 RESID 71 (N): CB 41.600 41.600 39.835 1.765 RESID 71 (N): H 7.541 7.541 8.264 -0.723 RESID 72 (L): N 116.127 116.127 118.649 -2.522 RESID 72 (L): HA 4.649 4.649 4.378 0.271 RESID 72 (L): C 177.465 177.465 176.051 1.414 RESID 72 (L): CA 54.351 54.351 55.080 -0.729 RESID 72 (L): CB 42.548 42.548 42.663 -0.116 RESID 72 (L): H 8.323 8.323 7.474 0.849 RESID 73 (N): N 118.792 118.792 117.978 0.814 RESID 73 (N): HA 4.411 4.411 4.532 -0.121 RESID 73 (N): C 177.085 177.085 176.214 0.871 RESID 73 (N): CA 56.554 56.554 54.547 2.007 RESID 73 (N): CB 39.458 39.458 38.130 1.329 RESID 73 (N): H 6.965 6.965 7.688 -0.723 RESID 74 (G): N 115.779 115.779 114.406 1.373 RESID 74 (G): C 172.848 172.848 173.816 -0.968 RESID 74 (G): CA 45.758 45.758 44.912 0.846 RESID 74 (G): H 9.389 9.389 8.762 0.627 RESID 75 (F): N 123.194 123.194 122.521 0.673 RESID 75 (F): HA 4.287 4.287 4.450 -0.163 RESID 75 (F): C 174.778 174.778 174.418 0.360 RESID 75 (F): CA 58.873 58.873 58.126 0.747 RESID 75 (F): CB 41.602 41.602 40.553 1.049 RESID 75 (F): H 8.133 8.133 8.146 -0.013 RESID 76 (K): N 127.364 127.364 128.084 -0.720 RESID 76 (K): HA 4.671 4.671 4.668 0.003 RESID 76 (K): C 175.286 175.286 175.549 -0.263 RESID 76 (K): CA 56.252 56.252 55.600 0.652 RESID 76 (K): CB 33.201 33.201 32.253 0.948 RESID 76 (K): H 7.596 7.596 7.764 -0.168 RESID 77 (I): N 120.094 120.094 127.633 -7.539 RESID 77 (I): HA 4.358 4.358 4.213 0.145 RESID 77 (I): C 177.519 177.519 175.739 1.780 RESID 77 (I): CA 60.503 60.503 60.920 -0.417 RESID 77 (I): CB 40.636 40.636 40.038 0.598 RESID 77 (I): H 8.004 8.004 9.091 -1.087 RESID 78 (G): N 119.932 119.932 116.644 3.288 RESID 78 (G): C 175.944 175.944 175.148 0.796 RESID 78 (G): CA 47.219 47.219 45.079 2.140 RESID 78 (G): H 10.183 10.183 9.014 1.169 RESID 79 (G): N 104.505 104.505 105.037 -0.532 RESID 79 (G): C 173.347 173.347 173.807 -0.460 RESID 79 (G): CA 45.092 45.092 44.920 0.171 RESID 79 (G): H 8.892 8.892 8.463 0.429 RESID 80 (R): N 119.144 119.144 117.574 1.570 RESID 80 (R): HA 4.666 4.666 4.615 0.051 RESID 80 (R): C 174.693 174.693 173.415 1.278 RESID 80 (R): CA 54.678 54.678 54.025 0.653 RESID 80 (R): CB 33.407 33.407 32.311 1.096 RESID 80 (R): H 7.281 7.281 7.406 -0.125 RESID 81 (A): N 126.229 126.229 123.597 2.632 RESID 81 (A): HA 4.201 4.201 5.209 -1.008 RESID 81 (A): C 176.967 176.967 177.296 -0.329 RESID 81 (A): CA 51.129 51.129 50.904 0.225 RESID 81 (A): CB 19.200 19.200 20.227 -1.027 RESID 81 (A): H 8.673 8.673 8.409 0.264 RESID 82 (L): N 125.471 125.471 120.390 5.081 RESID 82 (L): HA 4.424 4.424 5.056 -0.632 RESID 82 (L): C 177.436 177.436 176.123 1.313 RESID 82 (L): CA 56.150 56.150 54.027 2.123 RESID 82 (L): CB 43.273 43.273 42.272 1.001 RESID 82 (L): H 8.702 8.702 8.588 0.114 RESID 83 (K): N 123.609 123.609 122.161 1.448 RESID 83 (K): HA 5.005 5.005 5.401 -0.396 RESID 83 (K): C 174.759 174.759 175.317 -0.558 RESID 83 (K): CA 54.785 54.785 53.936 0.849 RESID 83 (K): CB 34.446 34.446 35.180 -0.734 RESID 83 (K): H 7.853 7.853 8.872 -1.019 RESID 84 (I): N 125.547 125.547 127.805 -2.258 RESID 84 (I): HA 5.699 5.699 5.467 0.232 RESID 84 (I): C 174.989 174.989 175.276 -0.287 RESID 84 (I): CA 58.419 58.419 60.317 -1.898 RESID 84 (I): CB 40.367 40.367 40.554 -0.187 RESID 84 (I): H 8.719 8.719 8.429 0.290 RESID 85 (D): N 124.650 124.650 126.463 -1.813 RESID 85 (D): HA 5.004 5.004 5.108 -0.104 RESID 85 (D): C 175.302 175.302 174.765 0.537 RESID 85 (D): CA 52.481 52.481 52.281 0.200 RESID 85 (D): CB 45.469 45.469 44.608 0.862 RESID 85 (D): H 8.826 8.826 9.098 -0.272 RESID 86 (H): N 121.936 121.936 124.038 -2.102 RESID 86 (H): HA 4.703 4.703 4.859 -0.156 RESID 86 (H): C 175.216 175.216 174.834 0.382 RESID 86 (H): CA 57.944 57.944 57.514 0.430 RESID 86 (H): CB 31.480 31.480 29.991 1.489 RESID 86 (H): H 8.909 8.909 8.611 0.298 RESID 87 (T): N 116.612 116.612 116.049 0.563 RESID 87 (T): HA 4.688 4.688 4.520 0.168 RESID 87 (T): CA 61.030 61.030 60.754 0.276 RESID 87 (T): CB 69.903 69.903 71.506 -1.603 RESID 87 (T): H 8.521 8.521 8.931 -0.410 RESID 88 (F): N 123.233 123.233 124.704 -1.471 RESID 88 (F): HA 5.294 5.294 4.850 0.444 RESID 88 (F): C 176.452 176.452 173.851 2.601 RESID 88 (F): CA 55.933 55.933 57.277 -1.344 RESID 88 (F): CB 41.113 41.113 40.358 0.755 RESID 88 (F): H 8.145 8.145 8.392 -0.247 RESID 89 (Y): N 122.872 122.872 124.990 -2.118 RESID 89 (Y): HA 4.074 4.074 4.586 -0.512 RESID 89 (Y): C 173.089 173.089 174.000 -0.911 RESID 89 (Y): CA 57.529 57.529 55.531 1.998 RESID 89 (Y): CB 39.808 39.808 39.225 0.583 RESID 89 (Y): H 8.242 8.242 7.424 0.818 RESID 90 (R): N 128.867 128.867 121.622 7.245 RESID 90 (R): HA 4.429 4.429 4.064 0.365 RESID 90 (R): CA 51.568 51.568 52.768 -1.200 RESID 90 (R): CB 30.994 30.994 28.847 2.147 RESID 90 (R): H 7.018 7.018 8.466 -1.448 RESID 91 (P): HA 4.190 4.190 3.939 0.251 RESID 91 (P): C 176.284 176.284 176.592 -0.308 RESID 91 (P): CA 62.489 62.489 62.846 -0.357 RESID 91 (P): CB 33.047 33.047 31.405 1.642 RESID 92 (K): N 119.987 119.987 125.532 -5.545 RESID 92 (K): HA 4.682 4.682 4.401 0.281 RESID 92 (K): CA 54.687 54.687 56.037 -1.350 RESID 92 (K): CB 35.059 35.059 33.030 2.029 RESID 92 (K): H 8.672 8.672 8.905 -0.233 RESID 93 (R): HA 4.174 4.174 4.140 0.034 RESID 93 (R): C 178.848 178.848 177.685 1.163 RESID 93 (R): CA 59.192 59.192 59.087 0.104 RESID 93 (R): CB 29.796 29.796 29.715 0.081 RESID 94 (S): N 112.252 112.252 112.344 -0.092 RESID 94 (S): HA 4.266 4.266 4.274 -0.008 RESID 94 (S): C 175.827 175.827 174.990 0.837 RESID 94 (S): CA 60.087 60.087 60.369 -0.282 RESID 94 (S): CB 62.266 62.266 62.824 -0.558 RESID 94 (S): H 8.353 8.353 8.501 -0.148 RESID 95 (L): N 122.261 122.261 120.799 1.462 RESID 95 (L): HA 4.665 4.665 4.505 0.160 RESID 95 (L): C 175.444 175.444 176.904 -1.460 RESID 95 (L): CA 54.104 54.104 53.156 0.948 RESID 95 (L): CB 41.912 41.912 42.064 -0.152 RESID 95 (L): H 7.229 7.229 7.232 -0.003 RESID 96 (Q): N 118.873 118.873 121.354 -2.481 RESID 96 (Q): HA 4.093 4.093 3.913 0.180 RESID 96 (Q): C 177.668 177.668 177.500 0.168 RESID 96 (Q): CA 60.710 60.710 59.147 1.563 RESID 96 (Q): CB 28.981 28.981 28.019 0.962 RESID 96 (Q): H 7.390 7.390 7.976 -0.586 RESID 97 (K): N 116.416 116.416 118.994 -2.578 RESID 97 (K): HA 4.117 4.117 4.068 0.049 RESID 97 (K): C 179.237 179.237 179.111 0.126 RESID 97 (K): CA 59.393 59.393 58.325 1.068 RESID 97 (K): CB 31.516 31.516 31.490 0.026 RESID 97 (K): H 8.595 8.595 8.250 0.345 RESID 98 (Y): N 123.922 123.922 121.971 1.951 RESID 98 (Y): HA 4.137 4.137 4.149 -0.012 RESID 98 (Y): C 177.309 177.309 177.587 -0.278 RESID 98 (Y): CA 62.229 62.229 61.833 0.396 RESID 98 (Y): CB 37.290 37.290 38.415 -1.125 RESID 98 (Y): H 7.558 7.558 7.773 -0.215 RESID 99 (Y): N 118.047 118.047 118.264 -0.217 RESID 99 (Y): HA 5.108 5.108 3.999 1.109 RESID 99 (Y): CA 57.898 57.898 59.324 -1.426 RESID 99 (Y): CB 37.222 37.222 37.634 -0.412 RESID 99 (Y): H 8.624 8.624 7.464 1.160 RESID 100 (E): N 118.804 118.804 118.483 0.321 RESID 100 (E): HA 4.066 4.066 3.976 0.090 RESID 100 (E): C 178.595 178.595 178.463 0.132 RESID 100 (E): CA 59.485 59.485 59.256 0.229 RESID 100 (E): CB 29.795 29.795 29.061 0.734 RESID 100 (E): H 8.348 8.348 8.513 -0.165 RESID 101 (A): N 123.315 123.315 122.236 1.079 RESID 101 (A): HA 4.295 4.295 4.111 0.184 RESID 101 (A): C 181.438 181.438 179.574 1.864 RESID 101 (A): CA 54.858 54.858 54.790 0.068 RESID 101 (A): CB 18.677 18.677 18.327 0.350 RESID 101 (A): H 7.963 7.963 7.684 0.279 RESID 102 (V): N 120.092 120.092 118.408 1.684 RESID 102 (V): HA 3.777 3.777 3.602 0.175 RESID 102 (V): C 176.958 176.958 178.224 -1.266 RESID 102 (V): CA 67.405 67.405 65.827 1.578 RESID 102 (V): CB 31.836 31.836 31.182 0.654 RESID 102 (V): H 8.321 8.321 7.620 0.701 RESID 103 (K): N 120.226 120.226 118.829 1.397 RESID 103 (K): HA 3.926 3.926 4.038 -0.112 RESID 103 (K): C 178.354 178.354 178.474 -0.120 RESID 103 (K): CA 59.683 59.683 59.377 0.306 RESID 103 (K): CB 32.176 32.176 31.702 0.474 RESID 103 (K): H 8.266 8.266 7.821 0.445 RESID 104 (E): N 116.521 116.521 120.304 -3.783 RESID 104 (E): HA 3.961 3.961 4.091 -0.130 RESID 104 (E): C 178.628 178.628 178.204 0.424 RESID 104 (E): CA 59.110 59.110 58.955 0.155 RESID 104 (E): CB 29.725 29.725 28.859 0.866 RESID 104 (E): H 8.027 8.027 7.980 0.047 RESID 105 (E): N 118.569 118.569 117.695 0.874 RESID 105 (E): HA 3.900 3.900 4.261 -0.361 RESID 105 (E): C 178.399 178.399 179.205 -0.806 RESID 105 (E): CA 58.265 58.265 57.749 0.516 RESID 105 (E): CB 29.773 29.773 30.131 -0.358 RESID 105 (E): H 7.225 7.225 7.781 -0.556 RESID 106 (L): N 116.938 116.938 121.382 -4.444 RESID 106 (L): HA 4.033 4.033 3.950 0.083 RESID 106 (L): C 179.770 179.770 178.795 0.975 RESID 106 (L): CA 56.925 56.925 58.062 -1.137 RESID 106 (L): CB 40.285 40.285 41.495 -1.210 RESID 106 (L): H 8.273 8.273 7.413 0.860 RESID 107 (D): N 119.855 119.855 118.831 1.024 RESID 107 (D): HA 4.548 4.548 4.319 0.229 RESID 107 (D): C 177.891 177.891 178.118 -0.227 RESID 107 (D): CA 55.933 55.933 57.597 -1.664 RESID 107 (D): CB 40.714 40.714 40.808 -0.094 RESID 107 (D): H 8.286 8.286 8.925 -0.639 RESID 108 (R): N 118.853 118.853 116.292 2.561 RESID 108 (R): HA 4.081 4.081 4.269 -0.188 RESID 108 (R): C 177.325 177.325 177.366 -0.041 RESID 108 (R): CA 58.009 58.009 56.660 1.349 RESID 108 (R): CB 30.404 30.404 29.670 0.734 RESID 108 (R): H 7.406 7.406 7.635 -0.229 RESID 109 (D): N 119.636 119.636 119.342 0.294 RESID 109 (D): HA 4.535 4.535 4.608 -0.073 RESID 109 (D): C 176.758 176.758 177.399 -0.641 RESID 109 (D): CA 55.238 55.238 55.442 -0.204 RESID 109 (D): CB 40.745 40.745 42.410 -1.665 RESID 109 (D): H 7.853 7.853 7.792 0.061 RESID 110 (I): N 119.905 119.905 119.759 0.146 RESID 110 (I): HA 4.104 4.104 3.904 0.200 RESID 110 (I): C 176.642 176.642 177.372 -0.730 RESID 110 (I): CA 61.776 61.776 63.826 -2.050 RESID 110 (I): CB 38.454 38.454 38.699 -0.245 RESID 110 (I): H 7.623 7.623 7.870 -0.247 RESID 111 (V): N 122.938 122.938 120.187 2.751 RESID 111 (V): HA 4.078 4.078 3.903 0.175 RESID 111 (V): C 176.668 176.668 174.479 2.189 RESID 111 (V): CA 63.037 63.037 63.269 -0.232 RESID 111 (V): CB 32.482 32.482 32.313 0.169 RESID 111 (V): H 8.043 8.043 7.847 0.196 RESID 112 (S): N 118.345 118.345 123.227 -4.882 RESID 112 (S): HA 4.417 4.417 4.668 -0.251 RESID 112 (S): C 174.925 174.925 173.298 1.627 RESID 112 (S): CA 58.848 58.848 57.271 1.577 RESID 112 (S): CB 63.551 63.551 64.728 -1.177 RESID 112 (S): H 8.210 8.210 8.393 -0.183 RESID 113 (K): N 122.729 122.729 122.298 0.431 RESID 113 (K): HA 4.318 4.318 4.157 0.161 RESID 113 (K): CA 56.596 56.596 56.569 0.027 RESID 113 (K): CB 32.846 32.846 32.020 0.826 RESID 113 (K): H 8.295 8.295 8.418 -0.123 RESID 114 (N): N 119.243 119.243 122.005 -2.762 RESID 114 (N): HA 4.678 4.678 4.806 -0.128 RESID 114 (N): CA 53.483 53.483 52.743 0.740 RESID 114 (N): CB 38.858 38.858 40.693 -1.835 RESID 114 (N): H 8.372 8.372 8.189 0.183 RESID 115 (N): N 119.155 119.155 120.332 -1.177 RESID 115 (N): HA 4.682 4.682 4.597 0.085 RESID 115 (N): C 174.877 174.877 175.066 -0.189 RESID 115 (N): CA 53.483 53.483 53.867 -0.384 RESID 115 (N): CB 38.858 38.858 38.874 -0.016 RESID 115 (N): H 8.372 8.372 8.820 -0.448 RESID 116 (A): N 123.743 123.743 121.624 2.119 RESID 116 (A): HA 4.329 4.329 4.420 -0.091 RESID 116 (A): C 177.574 177.574 177.362 0.212 RESID 116 (A): CA 52.693 52.693 51.599 1.094 RESID 116 (A): CB 19.347 19.347 20.444 -1.097 RESID 116 (A): H 8.116 8.116 7.570 0.546 RESID 117 (E): N 120.161 120.161 121.670 -1.509 RESID 117 (E): HA 4.273 4.273 4.126 0.147 RESID 117 (E): C 175.557 175.557 176.583 -1.026 RESID 117 (E): CA 56.659 56.659 58.351 -1.692 RESID 117 (E): CB 30.154 30.154 30.285 -0.131 RESID 117 (E): H 8.220 8.220 9.046 -0.826 N HA C CA CB H RESID 3 (M): 0.882 -0.124 0.138 1.088 0.404 0.452 RESID 4 (G): -2.221 ----- -0.121 0.919 ----- -0.621 RESID 5 (N): -3.853 0.114 0.033 -0.666 0.329 0.392 RESID 6 (E): 2.693 0.046 -0.007 -0.262 0.443 0.304 RESID 7 (Y): 1.627 0.103 0.051 -1.071 -0.319 0.788 RESID 8 (K): -0.989 -0.221 -1.092 -0.515 -0.795 -0.497 RESID 9 (D): 1.406 0.113 0.952 -0.108 0.788 -0.448 RESID 10 (N): 2.055 -0.114 ----- 0.119 0.320 0.224 RESID 11 (A): ----- -0.018 ----- 0.911 -0.587 ----- RESID 12 (Y): -0.600 -0.201 2.067 -1.447 2.816 0.214 RESID 13 (I): -5.418 0.243 -0.063 0.678 -0.866 -0.003 RESID 14 (Y): -4.205 -0.204 -1.008 -1.153 0.953 0.043 RESID 15 (I): -1.540 -0.873 -1.100 -0.163 1.480 -0.114 RESID 16 (G): 0.430 ----- 0.158 0.332 ----- 0.803 RESID 17 (N): -1.621 0.227 0.645 -0.592 0.008 0.333 RESID 18 (L): -3.655 -0.428 2.094 -0.015 -1.434 0.257 RESID 19 (N): 4.362 -0.310 1.559 1.247 -0.613 0.293 RESID 20 (R): 7.595 -0.214 -0.733 0.598 -0.657 0.219 RESID 21 (E): 0.336 0.079 1.370 0.180 1.587 0.680 RESID 22 (L): -7.138 0.069 2.325 1.295 0.391 -0.066 RESID 23 (T): -3.446 -0.258 -0.150 0.355 0.746 0.603 RESID 24 (E): -3.882 -0.318 0.241 2.738 -1.836 0.740 RESID 25 (G): -1.355 ----- -0.461 0.856 ----- 0.433 RESID 26 (D): 0.020 0.038 -0.220 1.071 0.715 0.127 RESID 27 (I): -2.271 -0.138 0.264 0.670 -0.135 0.037 RESID 28 (L): -1.552 -0.011 0.760 0.132 0.684 -0.069 RESID 29 (T): 8.744 0.014 -0.405 0.806 -0.084 0.957 RESID 30 (V): -1.965 0.022 2.273 0.790 1.176 -0.038 RESID 31 (F): -4.647 -0.752 1.245 2.620 -1.214 -0.154 RESID 32 (S): 3.160 0.737 -2.674 1.039 0.989 -0.169 RESID 33 (E): -0.236 -1.706 -3.433 1.034 -1.334 -0.457 RESID 34 (Y): -7.180 -0.542 -2.527 -0.404 -0.882 -1.238 RESID 35 (G): -2.447 ----- -1.630 -0.816 ----- -0.150 RESID 36 (V): -0.417 0.102 ----- 0.286 0.987 0.013 RESID 37 (P): ----- 0.635 ----- -0.413 0.874 ----- RESID 38 (V): -7.422 0.569 ----- -3.642 -0.036 0.861 RESID 39 (D): 1.374 -0.072 1.186 1.072 0.242 -0.262 RESID 40 (V): -2.719 -0.045 -2.729 0.731 -0.557 -0.872 RESID 41 (I): 3.198 0.073 2.470 2.159 1.450 -0.012 RESID 42 (L): 1.563 -0.263 -0.601 0.003 0.420 -0.453 RESID 43 (S): 0.784 -0.663 0.635 1.653 0.035 -0.461 RESID 44 (R): 2.806 -0.270 -0.261 0.528 1.163 0.424 RESID 45 (D): 2.446 -0.220 0.518 0.517 0.845 0.130 RESID 46 (E): 0.419 -0.105 -1.016 0.490 -0.217 0.252 RESID 47 (N): -1.410 0.228 -0.268 -0.021 0.466 0.539 RESID 48 (T): -4.658 0.004 1.186 -0.775 1.176 -0.325 RESID 49 (G): 0.675 ----- -0.102 0.498 ----- 0.633 RESID 50 (E): 1.949 -0.137 0.288 1.416 0.821 -0.021 RESID 51 (S): -2.828 -0.035 1.161 -0.148 1.337 0.216 RESID 52 (Q): -4.689 0.160 0.911 -0.767 0.415 0.383 RESID 53 (G): -0.355 ----- -0.992 1.775 ----- 1.238 RESID 54 (F): -6.361 -0.093 -1.792 -0.058 -2.086 -0.243 RESID 55 (A): 0.720 0.186 -1.461 -1.242 3.040 0.205 RESID 56 (Y): -1.257 -0.239 0.837 -0.793 -0.555 0.001 RESID 57 (L): 1.307 -0.710 -1.997 1.024 0.358 -0.289 RESID 58 (K): 7.491 -0.563 0.042 -0.139 1.239 -0.929 RESID 59 (Y): 3.701 0.066 ----- -0.217 2.940 0.840 RESID 60 (E): 0.878 -0.255 -1.251 0.975 0.469 0.171 RESID 61 (D): -0.578 0.107 -0.319 -2.390 1.490 -0.191 RESID 62 (Q): -0.170 0.143 1.184 0.210 -0.888 0.070 RESID 63 (R): 2.445 -0.443 0.243 1.425 ----- -0.044 RESID 64 (S): 0.484 -0.352 0.170 2.840 ----- 0.341 RESID 65 (T): -8.320 -0.263 -0.520 -1.329 -0.449 0.414 RESID 66 (I): 1.487 -0.171 -0.511 -0.695 0.631 -0.896 RESID 67 (L): -5.309 0.062 1.018 0.063 1.085 -0.445 RESID 68 (A): -1.048 -0.591 -0.564 0.716 0.258 0.591 RESID 69 (V): 4.685 -0.818 1.979 2.293 0.187 0.610 RESID 70 (D): -1.542 -0.578 1.113 1.123 -2.974 0.565 RESID 71 (N): -5.968 0.114 0.072 0.740 1.765 -0.723 RESID 72 (L): -2.522 0.271 1.414 -0.729 -0.116 0.849 RESID 73 (N): 0.814 -0.121 0.871 2.007 1.329 -0.723 RESID 74 (G): 1.373 ----- -0.968 0.846 ----- 0.627 RESID 75 (F): 0.673 -0.163 0.360 0.747 1.049 -0.013 RESID 76 (K): -0.720 0.003 -0.263 0.652 0.948 -0.168 RESID 77 (I): -7.539 0.145 1.780 -0.417 0.598 -1.087 RESID 78 (G): 3.288 ----- 0.796 2.140 ----- 1.169 RESID 79 (G): -0.532 ----- -0.460 0.171 ----- 0.429 RESID 80 (R): 1.570 0.051 1.278 0.653 1.096 -0.125 RESID 81 (A): 2.632 -1.008 -0.329 0.225 -1.027 0.264 RESID 82 (L): 5.081 -0.632 1.313 2.123 1.001 0.114 RESID 83 (K): 1.448 -0.396 -0.558 0.849 -0.734 -1.019 RESID 84 (I): -2.258 0.232 -0.287 -1.898 -0.187 0.290 RESID 85 (D): -1.813 -0.104 0.537 0.200 0.862 -0.272 RESID 86 (H): -2.102 -0.156 0.382 0.430 1.489 0.298 RESID 87 (T): 0.563 0.168 ----- 0.276 -1.603 -0.410 RESID 88 (F): -1.471 0.444 2.601 -1.344 0.755 -0.247 RESID 89 (Y): -2.118 -0.512 -0.911 1.998 0.583 0.818 RESID 90 (R): 7.245 0.365 ----- -1.200 2.147 -1.448 RESID 91 (P): ----- 0.251 -0.308 -0.357 1.642 ----- RESID 92 (K): -5.545 0.281 ----- -1.350 2.029 -0.233 RESID 93 (R): ----- 0.034 1.163 0.104 0.081 ----- RESID 94 (S): -0.092 -0.008 0.837 -0.282 -0.558 -0.148 RESID 95 (L): 1.462 0.160 -1.460 0.948 -0.152 -0.003 RESID 96 (Q): -2.481 0.180 0.168 1.563 0.962 -0.586 RESID 97 (K): -2.578 0.049 0.126 1.068 0.026 0.345 RESID 98 (Y): 1.951 -0.012 -0.278 0.396 -1.125 -0.215 RESID 99 (Y): -0.217 1.109 ----- -1.426 -0.412 1.160 RESID 100 (E): 0.321 0.090 0.132 0.229 0.734 -0.165 RESID 101 (A): 1.079 0.184 1.864 0.068 0.350 0.279 RESID 102 (V): 1.684 0.175 -1.266 1.578 0.654 0.701 RESID 103 (K): 1.397 -0.112 -0.120 0.306 0.474 0.445 RESID 104 (E): -3.783 -0.130 0.424 0.155 0.866 0.047 RESID 105 (E): 0.874 -0.361 -0.806 0.516 -0.358 -0.556 RESID 106 (L): -4.444 0.083 0.975 -1.137 -1.210 0.860 RESID 107 (D): 1.024 0.229 -0.227 -1.664 -0.094 -0.639 RESID 108 (R): 2.561 -0.188 -0.041 1.349 0.734 -0.229 RESID 109 (D): 0.294 -0.073 -0.641 -0.204 -1.665 0.061 RESID 110 (I): 0.146 0.200 -0.730 -2.050 -0.245 -0.247 RESID 111 (V): 2.751 0.175 2.189 -0.232 0.169 0.196 RESID 112 (S): -4.882 -0.251 1.627 1.577 -1.177 -0.183 RESID 113 (K): 0.431 0.161 ----- 0.027 0.826 -0.123 RESID 114 (N): -2.762 -0.128 ----- 0.740 -1.835 0.183 RESID 115 (N): -1.177 0.085 -0.189 -0.384 -0.016 -0.448 RESID 116 (A): 2.119 -0.091 0.212 1.094 -1.097 0.546 RESID 117 (E): -1.509 0.147 -1.026 -1.692 -0.131 -0.826 DATA CS_STAT_INFO N RMS: 3.291 ppm Count: 111 Average Difference: 0.462 +/- 3.273 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 125 Average Difference: 0.055 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.171 ppm Count: 104 Average Difference: -0.114 +/- 1.171 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 116 Average Difference: -0.263 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.103 ppm Count: 105 Average Difference: -0.269 +/- 1.075 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 111 Average Difference: -0.052 +/- 0.529 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.832 -0.492 RESID 2 (A): C 177.830 177.830 175.520 2.310 RESID 2 (A): CA 52.693 52.693 52.338 0.355 RESID 2 (A): CB 19.359 19.359 20.237 -0.878 RESID 3 (M): N 119.580 119.580 120.238 -0.658 RESID 3 (M): HA 4.482 4.482 5.209 -0.727 RESID 3 (M): C 176.714 176.714 176.761 -0.047 RESID 3 (M): CA 55.590 55.590 54.090 1.500 RESID 3 (M): CB 32.922 32.922 34.704 -1.782 RESID 3 (M): H 8.451 8.451 8.315 0.136 RESID 4 (G): N 109.951 109.951 111.549 -1.598 RESID 4 (G): C 174.082 174.082 173.304 0.778 RESID 4 (G): CA 45.466 45.466 44.827 0.639 RESID 4 (G): H 8.400 8.400 8.844 -0.444 RESID 5 (N): N 118.667 118.667 118.419 0.248 RESID 5 (N): HA 4.684 4.684 4.671 0.013 RESID 5 (N): C 175.489 175.489 175.942 -0.453 RESID 5 (N): CA 53.501 53.501 55.306 -1.806 RESID 5 (N): CB 38.966 38.966 39.461 -0.495 RESID 5 (N): H 8.378 8.378 7.724 0.654 RESID 6 (E): N 120.908 120.908 117.751 3.157 RESID 6 (E): HA 4.166 4.166 4.164 0.002 RESID 6 (E): C 176.336 176.336 176.866 -0.530 RESID 6 (E): CA 57.269 57.269 57.115 0.154 RESID 6 (E): CB 29.736 29.736 29.483 0.253 RESID 6 (E): H 8.620 8.620 8.598 0.022 RESID 7 (Y): N 120.339 120.339 120.740 -0.401 RESID 7 (Y): HA 4.500 4.500 4.494 0.006 RESID 7 (Y): C 175.808 175.808 174.067 1.741 RESID 7 (Y): CA 58.151 58.151 58.180 -0.029 RESID 7 (Y): CB 38.194 38.194 36.836 1.358 RESID 7 (Y): H 8.045 8.045 7.893 0.152 RESID 8 (K): N 121.700 121.700 121.783 -0.083 RESID 8 (K): HA 4.150 4.150 4.411 -0.261 RESID 8 (K): C 175.868 175.868 176.523 -0.655 RESID 8 (K): CA 56.562 56.562 55.860 0.702 RESID 8 (K): CB 33.158 33.158 33.412 -0.254 RESID 8 (K): H 7.829 7.829 7.838 -0.009 RESID 9 (D): N 119.811 119.811 119.605 0.206 RESID 9 (D): HA 4.638 4.638 4.389 0.249 RESID 9 (D): C 175.972 175.972 175.425 0.547 RESID 9 (D): CA 54.624 54.624 56.180 -1.556 RESID 9 (D): CB 41.539 41.539 41.161 0.378 RESID 9 (D): H 8.137 8.137 8.636 -0.499 RESID 10 (N): N 119.794 119.794 115.723 4.071 RESID 10 (N): HA 4.972 4.972 4.998 -0.026 RESID 10 (N): CA 52.845 52.845 51.558 1.287 RESID 10 (N): CB 38.759 38.759 38.891 -0.132 RESID 10 (N): H 8.292 8.292 8.004 0.288 RESID 11 (A): HA 4.603 4.603 4.572 0.031 RESID 11 (A): CA 53.249 53.249 52.240 1.008 RESID 11 (A): CB 19.188 19.188 19.532 -0.344 RESID 12 (Y): N 118.889 118.889 117.751 1.138 RESID 12 (Y): HA 5.144 5.144 5.080 0.064 RESID 12 (Y): C 177.773 177.773 174.973 2.800 RESID 12 (Y): CA 57.183 57.183 57.322 -0.139 RESID 12 (Y): CB 42.582 42.582 40.911 1.671 RESID 12 (Y): H 8.057 8.057 7.602 0.455 RESID 13 (I): N 112.765 112.765 118.741 -5.976 RESID 13 (I): HA 5.154 5.154 4.946 0.208 RESID 13 (I): C 174.312 174.312 174.662 -0.350 RESID 13 (I): CA 60.036 60.036 59.316 0.720 RESID 13 (I): CB 39.896 39.896 39.914 -0.018 RESID 13 (I): H 9.310 9.310 9.374 -0.064 RESID 14 (Y): N 124.417 124.417 128.912 -4.495 RESID 14 (Y): HA 4.707 4.707 5.091 -0.384 RESID 14 (Y): C 173.058 173.058 173.986 -0.928 RESID 14 (Y): CA 56.212 56.212 57.208 -0.996 RESID 14 (Y): CB 40.219 40.219 39.644 0.575 RESID 14 (Y): H 9.252 9.252 9.036 0.216 RESID 15 (I): N 127.660 127.660 128.354 -0.694 RESID 15 (I): HA 4.265 4.265 4.687 -0.422 RESID 15 (I): C 173.705 173.705 174.809 -1.104 RESID 15 (I): CA 59.486 59.486 59.931 -0.445 RESID 15 (I): CB 40.002 40.002 37.996 2.006 RESID 15 (I): H 8.558 8.558 8.888 -0.330 RESID 16 (G): N 112.792 112.792 115.340 -2.548 RESID 16 (G): C 173.110 173.110 173.436 -0.326 RESID 16 (G): CA 43.249 43.249 44.148 -0.899 RESID 16 (G): H 9.516 9.516 8.676 0.840 RESID 17 (N): N 115.139 115.139 118.555 -3.416 RESID 17 (N): HA 4.396 4.396 4.562 -0.166 RESID 17 (N): C 174.854 174.854 173.470 1.384 RESID 17 (N): CA 53.236 53.236 52.855 0.381 RESID 17 (N): CB 37.933 37.933 38.712 -0.779 RESID 17 (N): H 8.511 8.511 7.855 0.656 RESID 18 (L): N 114.660 114.660 121.772 -7.112 RESID 18 (L): HA 4.036 4.036 4.621 -0.585 RESID 18 (L): C 178.161 178.161 175.181 2.980 RESID 18 (L): CA 53.884 53.884 53.177 0.707 RESID 18 (L): CB 42.562 42.562 45.306 -2.744 RESID 18 (L): H 7.839 7.839 7.905 -0.066 RESID 19 (N): N 122.707 122.707 118.362 4.345 RESID 19 (N): HA 4.363 4.363 4.759 -0.396 RESID 19 (N): C 178.037 178.037 176.027 2.010 RESID 19 (N): CA 54.604 54.604 52.182 2.422 RESID 19 (N): CB 38.812 38.812 39.565 -0.753 RESID 19 (N): H 8.779 8.779 8.562 0.217 RESID 20 (R): N 128.724 128.724 116.753 11.971 RESID 20 (R): HA 3.853 3.853 4.325 -0.472 RESID 20 (R): C 175.612 175.612 177.459 -1.847 RESID 20 (R): CA 58.774 58.774 57.508 1.266 RESID 20 (R): CB 29.684 29.684 29.513 0.171 RESID 20 (R): H 8.954 8.954 8.722 0.232 RESID 21 (E): N 117.609 117.609 118.444 -0.835 RESID 21 (E): HA 4.273 4.273 4.238 0.035 RESID 21 (E): C 177.285 177.285 177.248 0.037 RESID 21 (E): CA 56.782 56.782 56.417 0.365 RESID 21 (E): CB 30.498 30.498 29.767 0.730 RESID 21 (E): H 9.092 9.092 7.943 1.149 RESID 22 (L): N 116.169 116.169 122.725 -6.556 RESID 22 (L): HA 4.556 4.556 4.272 0.284 RESID 22 (L): C 178.328 178.328 176.526 1.802 RESID 22 (L): CA 55.656 55.656 55.252 0.404 RESID 22 (L): CB 42.226 42.226 41.321 0.905 RESID 22 (L): H 7.208 7.208 7.599 -0.391 RESID 23 (T): N 113.733 113.733 116.824 -3.091 RESID 23 (T): HA 4.349 4.349 4.697 -0.348 RESID 23 (T): C 175.225 175.225 175.392 -0.167 RESID 23 (T): CA 59.960 59.960 59.154 0.806 RESID 23 (T): CB 72.172 72.172 71.350 0.822 RESID 23 (T): H 8.732 8.732 7.960 0.772 RESID 24 (E): N 119.838 119.838 122.976 -3.138 RESID 24 (E): HA 3.657 3.657 3.888 -0.231 RESID 24 (E): C 178.983 178.983 178.809 0.174 RESID 24 (E): CA 63.571 63.571 60.412 3.159 RESID 24 (E): CB 27.346 27.346 29.433 -2.087 RESID 24 (E): H 9.761 9.761 9.052 0.709 RESID 25 (G): N 104.462 104.462 106.114 -1.652 RESID 25 (G): C 175.139 175.139 175.849 -0.710 RESID 25 (G): CA 47.605 47.605 46.770 0.835 RESID 25 (G): H 8.486 8.486 8.326 0.160 RESID 26 (D): N 123.296 123.296 122.248 1.048 RESID 26 (D): HA 4.570 4.570 4.612 -0.042 RESID 26 (D): C 178.135 178.135 178.443 -0.308 RESID 26 (D): CA 57.812 57.812 56.154 1.658 RESID 26 (D): CB 41.885 41.885 41.117 0.768 RESID 26 (D): H 7.960 7.960 7.786 0.174 RESID 27 (I): N 118.853 118.853 121.083 -2.230 RESID 27 (I): HA 3.607 3.607 3.729 -0.122 RESID 27 (I): C 178.424 178.424 177.872 0.552 RESID 27 (I): CA 65.741 65.741 65.370 0.371 RESID 27 (I): CB 37.712 37.712 37.826 -0.114 RESID 27 (I): H 8.159 8.159 7.941 0.218 RESID 28 (L): N 118.549 118.549 120.276 -1.727 RESID 28 (L): HA 3.904 3.904 3.944 -0.040 RESID 28 (L): C 180.057 180.057 179.044 1.013 RESID 28 (L): CA 58.531 58.531 58.310 0.221 RESID 28 (L): CB 41.945 41.945 41.298 0.647 RESID 28 (L): H 8.414 8.414 8.290 0.124 RESID 29 (T): N 122.156 122.156 115.424 6.732 RESID 29 (T): HA 4.032 4.032 3.964 0.068 RESID 29 (T): C 175.113 175.113 175.953 -0.840 RESID 29 (T): CA 66.754 66.754 66.354 0.400 RESID 29 (T): CB 68.490 68.490 68.622 -0.132 RESID 29 (T): H 8.715 8.715 7.726 0.989 RESID 30 (V): N 116.487 116.487 120.263 -3.776 RESID 30 (V): HA 3.831 3.831 3.750 0.081 RESID 30 (V): C 179.968 179.968 177.594 2.374 RESID 30 (V): CA 65.515 65.515 66.221 -0.706 RESID 30 (V): CB 33.044 33.044 31.920 1.124 RESID 30 (V): H 7.713 7.713 7.658 0.055 RESID 31 (F): N 113.658 113.658 118.975 -5.317 RESID 31 (F): HA 3.867 3.867 4.634 -0.767 RESID 31 (F): C 179.577 179.577 178.594 0.983 RESID 31 (F): CA 62.403 62.403 60.115 2.288 RESID 31 (F): CB 37.313 37.313 38.578 -1.264 RESID 31 (F): H 8.876 8.876 9.088 -0.212 RESID 32 (S): N 118.635 118.635 116.547 2.088 RESID 32 (S): HA 5.381 5.381 4.591 0.790 RESID 32 (S): C 172.662 172.662 176.708 -4.046 RESID 32 (S): CA 61.338 61.338 59.416 1.922 RESID 32 (S): CB 63.875 63.875 62.465 1.410 RESID 32 (S): H 8.106 8.106 8.627 -0.521 RESID 33 (E): N 121.234 121.234 122.272 -1.038 RESID 33 (E): HA 2.157 2.157 3.925 -1.768 RESID 33 (E): C 174.223 174.223 177.108 -2.885 RESID 33 (E): CA 59.640 59.640 58.357 1.283 RESID 33 (E): CB 27.831 27.831 29.335 -1.504 RESID 33 (E): H 6.964 6.964 7.502 -0.538 RESID 34 (Y): N 107.930 107.930 117.571 -9.641 RESID 34 (Y): HA 4.153 4.153 4.748 -0.595 RESID 34 (Y): C 173.208 173.208 174.869 -1.661 RESID 34 (Y): CA 57.329 57.329 56.194 1.135 RESID 34 (Y): CB 38.878 38.878 38.654 0.224 RESID 34 (Y): H 6.229 6.229 7.577 -1.348 RESID 35 (G): N 103.542 103.542 105.599 -2.057 RESID 35 (G): C 170.379 170.379 172.198 -1.819 RESID 35 (G): CA 44.679 44.679 44.848 -0.169 RESID 35 (G): H 7.257 7.257 7.639 -0.382 RESID 36 (V): N 120.446 120.446 120.436 0.010 RESID 36 (V): HA 4.504 4.504 4.386 0.118 RESID 36 (V): CA 59.715 59.715 59.552 0.163 RESID 36 (V): CB 34.031 34.031 33.583 0.448 RESID 36 (V): H 8.438 8.438 8.555 -0.117 RESID 37 (P): HA 4.703 4.703 4.324 0.379 RESID 37 (P): CA 62.374 62.374 62.842 -0.468 RESID 37 (P): CB 32.071 32.071 31.698 0.373 RESID 38 (V): N 113.929 113.929 117.230 -3.301 RESID 38 (V): HA 4.482 4.482 4.196 0.286 RESID 38 (V): CA 60.454 60.454 62.344 -1.890 RESID 38 (V): CB 32.504 32.504 32.623 -0.119 RESID 38 (V): H 8.966 8.966 8.101 0.865 RESID 39 (D): N 118.213 118.213 119.557 -1.344 RESID 39 (D): HA 4.675 4.675 5.092 -0.417 RESID 39 (D): C 174.637 174.637 173.899 0.738 RESID 39 (D): CA 54.688 54.688 53.811 0.877 RESID 39 (D): CB 43.807 43.807 45.374 -1.567 RESID 39 (D): H 7.500 7.500 7.961 -0.461 RESID 40 (V): N 121.576 121.576 123.037 -1.461 RESID 40 (V): HA 4.991 4.991 4.985 0.006 RESID 40 (V): C 170.562 170.562 173.852 -3.290 RESID 40 (V): CA 60.358 60.358 60.033 0.325 RESID 40 (V): CB 34.219 34.219 34.461 -0.242 RESID 40 (V): H 7.657 7.657 8.540 -0.883 RESID 41 (I): N 125.384 125.384 124.756 0.628 RESID 41 (I): HA 4.818 4.818 4.781 0.037 RESID 41 (I): C 175.425 175.425 173.410 2.015 RESID 41 (I): CA 61.490 61.490 59.038 2.452 RESID 41 (I): CB 42.556 42.556 40.890 1.666 RESID 41 (I): H 8.901 8.901 9.160 -0.259 RESID 42 (L): N 128.888 128.888 126.726 2.162 RESID 42 (L): HA 4.461 4.461 4.501 -0.040 RESID 42 (L): C 174.934 174.934 175.646 -0.712 RESID 42 (L): CA 53.377 53.377 53.599 -0.222 RESID 42 (L): CB 43.539 43.539 43.618 -0.079 RESID 42 (L): H 8.344 8.344 8.638 -0.294 RESID 43 (S): N 122.818 122.818 120.882 1.936 RESID 43 (S): HA 3.876 3.876 4.483 -0.607 RESID 43 (S): C 173.869 173.869 173.218 0.651 RESID 43 (S): CA 59.688 59.688 57.806 1.882 RESID 43 (S): CB 62.673 62.673 62.695 -0.022 RESID 43 (S): H 8.362 8.362 8.604 -0.242 RESID 44 (R): N 128.045 128.045 125.375 2.670 RESID 44 (R): HA 4.829 4.829 5.008 -0.179 RESID 44 (R): C 175.031 175.031 174.924 0.107 RESID 44 (R): CA 54.062 54.062 53.591 0.471 RESID 44 (R): CB 34.298 34.298 33.206 1.092 RESID 44 (R): H 8.079 8.079 7.574 0.505 RESID 45 (D): N 123.491 123.491 120.597 2.894 RESID 45 (D): HA 4.237 4.237 4.470 -0.233 RESID 45 (D): C 177.487 177.487 176.857 0.630 RESID 45 (D): CA 54.917 54.917 54.669 0.248 RESID 45 (D): CB 43.611 43.611 42.899 0.712 RESID 45 (D): H 8.663 8.663 8.517 0.146 RESID 46 (E): N 125.446 125.446 124.832 0.614 RESID 46 (E): HA 3.907 3.907 4.042 -0.135 RESID 46 (E): C 175.655 175.655 176.940 -1.285 RESID 46 (E): CA 58.873 58.873 58.282 0.591 RESID 46 (E): CB 29.654 29.654 29.906 -0.252 RESID 46 (E): H 9.007 9.007 8.678 0.329 RESID 47 (N): N 115.343 115.343 116.788 -1.445 RESID 47 (N): HA 4.884 4.884 4.711 0.173 RESID 47 (N): C 176.665 176.665 177.037 -0.372 RESID 47 (N): CA 54.939 54.939 54.947 -0.008 RESID 47 (N): CB 40.230 40.230 39.992 0.238 RESID 47 (N): H 8.947 8.947 8.665 0.282 RESID 48 (T): N 107.604 107.604 113.117 -5.513 RESID 48 (T): HA 4.468 4.468 4.467 0.001 RESID 48 (T): C 176.465 176.465 175.572 0.893 RESID 48 (T): CA 61.555 61.555 62.609 -1.054 RESID 48 (T): CB 71.342 71.342 70.145 1.197 RESID 48 (T): H 8.450 8.450 8.891 -0.441 RESID 49 (G): N 111.809 111.809 109.436 2.373 RESID 49 (G): C 173.193 173.193 173.423 -0.230 RESID 49 (G): CA 45.723 45.723 45.498 0.225 RESID 49 (G): H 8.632 8.632 7.768 0.864 RESID 50 (E): N 120.089 120.089 118.932 1.157 RESID 50 (E): HA 4.133 4.133 4.285 -0.152 RESID 50 (E): C 176.586 176.586 176.364 0.222 RESID 50 (E): CA 56.532 56.532 54.877 1.655 RESID 50 (E): CB 31.084 31.084 30.098 0.986 RESID 50 (E): H 7.825 7.825 8.137 -0.312 RESID 51 (S): N 115.686 115.686 119.874 -4.188 RESID 51 (S): HA 4.273 4.273 4.237 0.036 RESID 51 (S): C 176.516 176.516 175.288 1.228 RESID 51 (S): CA 58.415 58.415 59.306 -0.891 RESID 51 (S): CB 64.668 64.668 63.124 1.544 RESID 51 (S): H 8.871 8.871 9.001 -0.130 RESID 52 (Q): N 123.284 123.284 124.901 -1.617 RESID 52 (Q): HA 4.491 4.491 4.279 0.212 RESID 52 (Q): C 177.471 177.471 176.926 0.545 RESID 52 (Q): CA 55.147 55.147 56.345 -1.198 RESID 52 (Q): CB 29.880 29.880 29.297 0.584 RESID 52 (Q): H 9.103 9.103 8.499 0.604 RESID 53 (G): N 105.865 105.865 105.332 0.533 RESID 53 (G): C 172.010 172.010 173.031 -1.021 RESID 53 (G): CA 46.645 46.645 44.717 1.928 RESID 53 (G): H 8.888 8.888 8.081 0.807 RESID 54 (F): N 112.097 112.097 119.914 -7.817 RESID 54 (F): HA 5.346 5.346 5.484 -0.138 RESID 54 (F): C 171.548 171.548 173.534 -1.986 RESID 54 (F): CA 55.671 55.671 55.589 0.082 RESID 54 (F): CB 40.680 40.680 42.246 -1.566 RESID 54 (F): H 6.879 6.879 7.081 -0.202 RESID 55 (A): N 122.332 122.332 122.434 -0.102 RESID 55 (A): HA 5.123 5.123 4.717 0.406 RESID 55 (A): C 173.074 173.074 174.405 -1.331 RESID 55 (A): CA 49.529 49.529 50.828 -1.299 RESID 55 (A): CB 25.739 25.739 22.658 3.081 RESID 55 (A): H 9.051 9.051 8.759 0.292 RESID 56 (Y): N 115.022 115.022 117.163 -2.141 RESID 56 (Y): HA 5.674 5.674 5.857 -0.183 RESID 56 (Y): C 175.292 175.292 174.405 0.887 RESID 56 (Y): CA 55.581 55.581 56.230 -0.649 RESID 56 (Y): CB 42.347 42.347 42.148 0.199 RESID 56 (Y): H 9.007 9.007 9.032 -0.025 RESID 57 (L): N 122.695 122.695 121.952 0.743 RESID 57 (L): HA 4.759 4.759 5.214 -0.455 RESID 57 (L): C 172.173 172.173 174.225 -2.052 RESID 57 (L): CA 54.816 54.816 53.824 0.992 RESID 57 (L): CB 46.906 46.906 46.426 0.480 RESID 57 (L): H 8.648 8.648 9.072 -0.424 RESID 58 (K): N 125.954 125.954 121.302 4.652 RESID 58 (K): HA 4.465 4.465 4.737 -0.272 RESID 58 (K): C 174.900 174.900 174.517 0.383 RESID 58 (K): CA 54.623 54.623 55.557 -0.934 RESID 58 (K): CB 36.546 36.546 35.996 0.550 RESID 58 (K): H 7.948 7.948 8.816 -0.868 RESID 59 (Y): N 126.396 126.396 125.285 1.111 RESID 59 (Y): HA 5.100 5.100 4.426 0.674 RESID 59 (Y): CA 57.974 57.974 59.066 -1.092 RESID 59 (Y): CB 42.498 42.498 39.524 2.974 RESID 59 (Y): H 9.007 9.007 8.835 0.172 RESID 60 (E): N 120.848 120.848 119.763 1.085 RESID 60 (E): HA 3.873 3.873 4.051 -0.178 RESID 60 (E): C 175.081 175.081 176.496 -1.415 RESID 60 (E): CA 59.053 59.053 58.979 0.074 RESID 60 (E): CB 30.867 30.867 30.280 0.587 RESID 60 (E): H 8.973 8.973 8.749 0.224 RESID 61 (D): N 117.604 117.604 114.175 3.429 RESID 61 (D): HA 4.866 4.866 4.866 -0.000 RESID 61 (D): C 176.598 176.598 175.365 1.233 RESID 61 (D): CA 51.112 51.112 52.834 -1.722 RESID 61 (D): CB 43.424 43.424 42.098 1.326 RESID 61 (D): H 8.017 8.017 7.726 0.291 RESID 62 (Q): N 126.427 126.427 118.547 7.880 RESID 62 (Q): HA 4.270 4.270 4.371 -0.101 RESID 62 (Q): C 178.514 178.514 177.836 0.678 RESID 62 (Q): CA 58.505 58.505 57.997 0.508 RESID 62 (Q): CB 27.973 27.973 29.229 -1.256 RESID 62 (Q): H 9.007 9.007 8.634 0.373 RESID 63 (R): N 121.369 121.369 119.152 2.217 RESID 63 (R): HA 3.720 3.720 4.023 -0.303 RESID 63 (R): C 178.566 178.566 178.128 0.438 RESID 63 (R): CA 59.082 59.082 60.085 -1.003 RESID 63 (R): H 9.013 9.013 8.897 0.116 RESID 64 (S): N 115.216 115.216 113.811 1.405 RESID 64 (S): HA 3.746 3.746 4.158 -0.412 RESID 64 (S): C 175.695 175.695 175.728 -0.033 RESID 64 (S): CA 63.651 63.651 61.274 2.377 RESID 64 (S): H 8.207 8.207 8.290 -0.083 RESID 65 (T): N 111.402 111.402 120.346 -8.944 RESID 65 (T): HA 3.785 3.785 3.924 -0.139 RESID 65 (T): C 175.556 175.556 176.446 -0.890 RESID 65 (T): CA 66.178 66.178 66.729 -0.551 RESID 65 (T): CB 68.414 68.414 68.715 -0.301 RESID 65 (T): H 7.640 7.640 7.137 0.503 RESID 66 (I): N 122.905 122.905 121.829 1.076 RESID 66 (I): HA 3.702 3.702 3.963 -0.261 RESID 66 (I): C 177.292 177.292 177.834 -0.542 RESID 66 (I): CA 64.254 64.254 65.236 -0.982 RESID 66 (I): CB 38.399 38.399 37.778 0.621 RESID 66 (I): H 6.702 6.702 7.968 -1.266 RESID 67 (L): N 114.425 114.425 119.724 -5.299 RESID 67 (L): HA 3.730 3.730 3.665 0.065 RESID 67 (L): C 179.641 179.641 178.492 1.149 RESID 67 (L): CA 57.587 57.587 57.630 -0.043 RESID 67 (L): CB 41.682 41.682 40.757 0.925 RESID 67 (L): H 6.975 6.975 7.510 -0.535 RESID 68 (A): N 120.639 120.639 122.028 -1.389 RESID 68 (A): HA 3.435 3.435 3.843 -0.408 RESID 68 (A): C 179.087 179.087 179.456 -0.369 RESID 68 (A): CA 55.736 55.736 54.960 0.776 RESID 68 (A): CB 19.013 19.013 18.428 0.585 RESID 68 (A): H 8.225 8.225 7.400 0.825 RESID 69 (V): N 118.866 118.866 118.375 0.491 RESID 69 (V): HA 3.239 3.239 3.632 -0.393 RESID 69 (V): C 178.798 178.798 177.509 1.289 RESID 69 (V): CA 67.025 67.025 65.976 1.049 RESID 69 (V): CB 31.837 31.837 31.985 -0.148 RESID 69 (V): H 8.162 8.162 7.625 0.537 RESID 70 (D): N 117.230 117.230 118.189 -0.959 RESID 70 (D): HA 4.054 4.054 4.724 -0.670 RESID 70 (D): C 178.297 178.297 178.229 0.068 RESID 70 (D): CA 57.269 57.269 57.321 -0.052 RESID 70 (D): CB 39.622 39.622 40.747 -1.125 RESID 70 (D): H 8.262 8.262 8.291 -0.029 RESID 71 (N): N 111.214 111.214 116.364 -5.150 RESID 71 (N): HA 4.863 4.863 4.698 0.165 RESID 71 (N): C 176.614 176.614 176.890 -0.276 RESID 71 (N): CA 55.601 55.601 54.907 0.694 RESID 71 (N): CB 41.600 41.600 40.080 1.520 RESID 71 (N): H 7.541 7.541 7.816 -0.275 RESID 72 (L): N 116.127 116.127 118.590 -2.463 RESID 72 (L): HA 4.649 4.649 4.283 0.366 RESID 72 (L): C 177.465 177.465 176.372 1.093 RESID 72 (L): CA 54.351 54.351 56.015 -1.664 RESID 72 (L): CB 42.548 42.548 42.088 0.460 RESID 72 (L): H 8.323 8.323 8.250 0.073 RESID 73 (N): N 118.792 118.792 117.523 1.269 RESID 73 (N): HA 4.411 4.411 4.646 -0.235 RESID 73 (N): C 177.085 177.085 176.493 0.592 RESID 73 (N): CA 56.554 56.554 54.940 1.614 RESID 73 (N): CB 39.458 39.458 38.686 0.772 RESID 73 (N): H 6.965 6.965 7.528 -0.563 RESID 74 (G): N 115.779 115.779 114.560 1.219 RESID 74 (G): C 172.848 172.848 173.884 -1.036 RESID 74 (G): CA 45.758 45.758 44.812 0.946 RESID 74 (G): H 9.389 9.389 8.737 0.652 RESID 75 (F): N 123.194 123.194 123.247 -0.053 RESID 75 (F): HA 4.287 4.287 4.430 -0.143 RESID 75 (F): C 174.778 174.778 174.416 0.362 RESID 75 (F): CA 58.873 58.873 58.203 0.670 RESID 75 (F): CB 41.602 41.602 40.494 1.108 RESID 75 (F): H 8.133 8.133 8.120 0.013 RESID 76 (K): N 127.364 127.364 128.236 -0.872 RESID 76 (K): HA 4.671 4.671 4.481 0.190 RESID 76 (K): C 175.286 175.286 175.702 -0.416 RESID 76 (K): CA 56.252 56.252 55.998 0.254 RESID 76 (K): CB 33.201 33.201 32.074 1.127 RESID 76 (K): H 7.596 7.596 7.902 -0.306 RESID 77 (I): N 120.094 120.094 128.205 -8.111 RESID 77 (I): HA 4.358 4.358 4.298 0.060 RESID 77 (I): C 177.519 177.519 175.817 1.702 RESID 77 (I): CA 60.503 60.503 61.050 -0.547 RESID 77 (I): CB 40.636 40.636 39.431 1.205 RESID 77 (I): H 8.004 8.004 9.023 -1.019 RESID 78 (G): N 119.932 119.932 116.453 3.479 RESID 78 (G): C 175.944 175.944 175.264 0.680 RESID 78 (G): CA 47.219 47.219 45.016 2.203 RESID 78 (G): H 10.183 10.183 9.039 1.144 RESID 79 (G): N 104.505 104.505 104.744 -0.239 RESID 79 (G): C 173.347 173.347 173.770 -0.423 RESID 79 (G): CA 45.092 45.092 44.864 0.228 RESID 79 (G): H 8.892 8.892 8.465 0.427 RESID 80 (R): N 119.144 119.144 119.052 0.092 RESID 80 (R): HA 4.666 4.666 4.678 -0.012 RESID 80 (R): C 174.693 174.693 174.020 0.673 RESID 80 (R): CA 54.678 54.678 54.199 0.479 RESID 80 (R): CB 33.407 33.407 32.700 0.707 RESID 80 (R): H 7.281 7.281 7.392 -0.111 RESID 81 (A): N 126.229 126.229 124.941 1.288 RESID 81 (A): HA 4.201 4.201 4.995 -0.794 RESID 81 (A): C 176.967 176.967 177.902 -0.935 RESID 81 (A): CA 51.129 51.129 51.057 0.072 RESID 81 (A): CB 19.200 19.200 19.630 -0.430 RESID 81 (A): H 8.673 8.673 8.399 0.274 RESID 82 (L): N 125.471 125.471 121.509 3.962 RESID 82 (L): HA 4.424 4.424 4.622 -0.198 RESID 82 (L): C 177.436 177.436 176.113 1.323 RESID 82 (L): CA 56.150 56.150 54.772 1.378 RESID 82 (L): CB 43.273 43.273 42.315 0.959 RESID 82 (L): H 8.702 8.702 8.205 0.497 RESID 83 (K): N 123.609 123.609 123.963 -0.354 RESID 83 (K): HA 5.005 5.005 5.311 -0.306 RESID 83 (K): C 174.759 174.759 175.212 -0.453 RESID 83 (K): CA 54.785 54.785 54.443 0.342 RESID 83 (K): CB 34.446 34.446 33.718 0.728 RESID 83 (K): H 7.853 7.853 8.285 -0.432 RESID 84 (I): N 125.547 125.547 128.074 -2.527 RESID 84 (I): HA 5.699 5.699 5.626 0.073 RESID 84 (I): C 174.989 174.989 175.795 -0.806 RESID 84 (I): CA 58.419 58.419 59.859 -1.440 RESID 84 (I): CB 40.367 40.367 41.280 -0.913 RESID 84 (I): H 8.719 8.719 9.073 -0.354 RESID 85 (D): N 124.650 124.650 123.082 1.568 RESID 85 (D): HA 5.004 5.004 4.991 0.013 RESID 85 (D): C 175.302 175.302 174.302 1.000 RESID 85 (D): CA 52.481 52.481 51.959 0.522 RESID 85 (D): CB 45.469 45.469 44.027 1.442 RESID 85 (D): H 8.826 8.826 8.842 -0.016 RESID 86 (H): N 121.936 121.936 118.365 3.571 RESID 86 (H): HA 4.703 4.703 5.529 -0.826 RESID 86 (H): C 175.216 175.216 174.806 0.410 RESID 86 (H): CA 57.944 57.944 55.897 2.047 RESID 86 (H): CB 31.480 31.480 32.159 -0.679 RESID 86 (H): H 8.909 8.909 8.492 0.417 RESID 87 (T): N 116.612 116.612 117.514 -0.902 RESID 87 (T): HA 4.688 4.688 4.650 0.038 RESID 87 (T): CA 61.030 61.030 61.214 -0.184 RESID 87 (T): CB 69.903 69.903 70.937 -1.034 RESID 87 (T): H 8.521 8.521 9.290 -0.769 RESID 88 (F): N 123.233 123.233 124.255 -1.022 RESID 88 (F): HA 5.294 5.294 5.067 0.227 RESID 88 (F): C 176.452 176.452 174.018 2.434 RESID 88 (F): CA 55.933 55.933 56.680 -0.747 RESID 88 (F): CB 41.113 41.113 41.388 -0.275 RESID 88 (F): H 8.145 8.145 8.358 -0.213 RESID 89 (Y): N 122.872 122.872 123.764 -0.892 RESID 89 (Y): HA 4.074 4.074 5.039 -0.965 RESID 89 (Y): C 173.089 173.089 173.272 -0.183 RESID 89 (Y): CA 57.529 57.529 55.715 1.814 RESID 89 (Y): CB 39.808 39.808 40.048 -0.240 RESID 89 (Y): H 8.242 8.242 7.651 0.591 RESID 90 (R): N 128.867 128.867 122.312 6.555 RESID 90 (R): HA 4.429 4.429 4.191 0.238 RESID 90 (R): CA 51.568 51.568 53.082 -1.514 RESID 90 (R): CB 30.994 30.994 29.802 1.192 RESID 90 (R): H 7.018 7.018 8.453 -1.435 RESID 91 (P): HA 4.190 4.190 4.244 -0.054 RESID 91 (P): C 176.284 176.284 176.369 -0.085 RESID 91 (P): CA 62.489 62.489 62.228 0.261 RESID 91 (P): CB 33.047 33.047 31.661 1.386 RESID 92 (K): N 119.987 119.987 122.704 -2.717 RESID 92 (K): HA 4.682 4.682 4.363 0.319 RESID 92 (K): CA 54.687 54.687 56.198 -1.511 RESID 92 (K): CB 35.059 35.059 33.278 1.781 RESID 92 (K): H 8.672 8.672 8.192 0.480 RESID 93 (R): HA 4.174 4.174 4.239 -0.065 RESID 93 (R): C 178.848 178.848 177.908 0.940 RESID 93 (R): CA 59.192 59.192 58.422 0.770 RESID 93 (R): CB 29.796 29.796 29.586 0.210 RESID 94 (S): N 112.252 112.252 114.646 -2.394 RESID 94 (S): HA 4.266 4.266 4.395 -0.129 RESID 94 (S): C 175.827 175.827 174.949 0.878 RESID 94 (S): CA 60.087 60.087 60.655 -0.568 RESID 94 (S): CB 62.266 62.266 63.055 -0.789 RESID 94 (S): H 8.353 8.353 8.472 -0.119 RESID 95 (L): N 122.261 122.261 119.889 2.372 RESID 95 (L): HA 4.665 4.665 4.783 -0.118 RESID 95 (L): C 175.444 175.444 177.392 -1.948 RESID 95 (L): CA 54.104 54.104 53.646 0.458 RESID 95 (L): CB 41.912 41.912 41.993 -0.081 RESID 95 (L): H 7.229 7.229 7.416 -0.187 RESID 96 (Q): N 118.873 118.873 120.581 -1.708 RESID 96 (Q): HA 4.093 4.093 4.236 -0.143 RESID 96 (Q): C 177.668 177.668 177.507 0.161 RESID 96 (Q): CA 60.710 60.710 59.168 1.542 RESID 96 (Q): CB 28.981 28.981 28.363 0.619 RESID 96 (Q): H 7.390 7.390 7.582 -0.192 RESID 97 (K): N 116.416 116.416 119.551 -3.135 RESID 97 (K): HA 4.117 4.117 4.221 -0.104 RESID 97 (K): C 179.237 179.237 179.088 0.149 RESID 97 (K): CA 59.393 59.393 58.470 0.923 RESID 97 (K): CB 31.516 31.516 31.588 -0.072 RESID 97 (K): H 8.595 8.595 8.213 0.382 RESID 98 (Y): N 123.922 123.922 121.771 2.151 RESID 98 (Y): HA 4.137 4.137 4.082 0.055 RESID 98 (Y): C 177.309 177.309 177.648 -0.339 RESID 98 (Y): CA 62.229 62.229 62.283 -0.055 RESID 98 (Y): CB 37.290 37.290 38.412 -1.122 RESID 98 (Y): H 7.558 7.558 8.118 -0.560 RESID 99 (Y): N 118.047 118.047 117.535 0.512 RESID 99 (Y): HA 5.108 5.108 4.116 0.992 RESID 99 (Y): CA 57.898 57.898 62.139 -4.241 RESID 99 (Y): CB 37.222 37.222 38.153 -0.931 RESID 99 (Y): H 8.624 8.624 7.788 0.836 RESID 100 (E): N 118.804 118.804 118.727 0.077 RESID 100 (E): HA 4.066 4.066 3.990 0.076 RESID 100 (E): C 178.595 178.595 178.366 0.229 RESID 100 (E): CA 59.485 59.485 59.307 0.178 RESID 100 (E): CB 29.795 29.795 29.183 0.612 RESID 100 (E): H 8.348 8.348 8.472 -0.124 RESID 101 (A): N 123.315 123.315 122.344 0.971 RESID 101 (A): HA 4.295 4.295 3.983 0.312 RESID 101 (A): C 181.438 181.438 179.869 1.569 RESID 101 (A): CA 54.858 54.858 54.904 -0.046 RESID 101 (A): CB 18.677 18.677 18.403 0.274 RESID 101 (A): H 7.963 7.963 7.813 0.150 RESID 102 (V): N 120.092 120.092 117.814 2.278 RESID 102 (V): HA 3.777 3.777 3.430 0.347 RESID 102 (V): C 176.958 176.958 177.856 -0.898 RESID 102 (V): CA 67.405 67.405 66.174 1.231 RESID 102 (V): CB 31.836 31.836 31.670 0.166 RESID 102 (V): H 8.321 8.321 7.755 0.566 RESID 103 (K): N 120.226 120.226 118.123 2.103 RESID 103 (K): HA 3.926 3.926 4.014 -0.088 RESID 103 (K): C 178.354 178.354 178.585 -0.231 RESID 103 (K): CA 59.683 59.683 59.269 0.414 RESID 103 (K): CB 32.176 32.176 31.764 0.412 RESID 103 (K): H 8.266 8.266 7.623 0.643 RESID 104 (E): N 116.521 116.521 120.401 -3.880 RESID 104 (E): HA 3.961 3.961 3.988 -0.027 RESID 104 (E): C 178.628 178.628 179.096 -0.468 RESID 104 (E): CA 59.110 59.110 59.611 -0.501 RESID 104 (E): CB 29.725 29.725 28.982 0.743 RESID 104 (E): H 8.027 8.027 8.740 -0.713 RESID 105 (E): N 118.569 118.569 116.966 1.603 RESID 105 (E): HA 3.900 3.900 4.141 -0.241 RESID 105 (E): C 178.399 178.399 178.166 0.233 RESID 105 (E): CA 58.265 58.265 57.997 0.268 RESID 105 (E): CB 29.773 29.773 29.008 0.765 RESID 105 (E): H 7.225 7.225 7.866 -0.641 RESID 106 (L): N 116.938 116.938 119.950 -3.012 RESID 106 (L): HA 4.033 4.033 4.285 -0.252 RESID 106 (L): C 179.770 179.770 179.090 0.680 RESID 106 (L): CA 56.925 56.925 56.773 0.152 RESID 106 (L): CB 40.285 40.285 42.167 -1.882 RESID 106 (L): H 8.273 8.273 7.130 1.143 RESID 107 (D): N 119.855 119.855 120.519 -0.664 RESID 107 (D): HA 4.548 4.548 4.330 0.218 RESID 107 (D): C 177.891 177.891 178.565 -0.674 RESID 107 (D): CA 55.933 55.933 57.725 -1.792 RESID 107 (D): CB 40.714 40.714 40.856 -0.142 RESID 107 (D): H 8.286 8.286 8.824 -0.538 RESID 108 (R): N 118.853 118.853 117.329 1.524 RESID 108 (R): HA 4.081 4.081 4.067 0.014 RESID 108 (R): C 177.325 177.325 177.646 -0.321 RESID 108 (R): CA 58.009 58.009 57.768 0.241 RESID 108 (R): CB 30.404 30.404 29.563 0.841 RESID 108 (R): H 7.406 7.406 7.931 -0.525 RESID 109 (D): N 119.636 119.636 117.347 2.289 RESID 109 (D): HA 4.535 4.535 4.931 -0.396 RESID 109 (D): C 176.758 176.758 178.385 -1.627 RESID 109 (D): CA 55.238 55.238 55.475 -0.237 RESID 109 (D): CB 40.745 40.745 42.346 -1.601 RESID 109 (D): H 7.853 7.853 7.946 -0.093 RESID 110 (I): N 119.905 119.905 120.859 -0.954 RESID 110 (I): HA 4.104 4.104 3.742 0.362 RESID 110 (I): C 176.642 176.642 177.726 -1.084 RESID 110 (I): CA 61.776 61.776 64.713 -2.937 RESID 110 (I): CB 38.454 38.454 38.343 0.111 RESID 110 (I): H 7.623 7.623 7.787 -0.164 RESID 111 (V): N 122.938 122.938 119.383 3.555 RESID 111 (V): HA 4.078 4.078 3.872 0.206 RESID 111 (V): C 176.668 176.668 175.603 1.065 RESID 111 (V): CA 63.037 63.037 64.260 -1.223 RESID 111 (V): CB 32.482 32.482 32.419 0.063 RESID 111 (V): H 8.043 8.043 7.906 0.137 RESID 112 (S): N 118.345 118.345 113.065 5.280 RESID 112 (S): HA 4.417 4.417 4.654 -0.237 RESID 112 (S): C 174.925 174.925 173.150 1.775 RESID 112 (S): CA 58.848 58.848 57.637 1.211 RESID 112 (S): CB 63.551 63.551 65.355 -1.804 RESID 112 (S): H 8.210 8.210 7.929 0.281 RESID 113 (K): N 122.729 122.729 126.190 -3.461 RESID 113 (K): HA 4.318 4.318 4.387 -0.069 RESID 113 (K): CA 56.596 56.596 56.870 -0.274 RESID 113 (K): CB 32.846 32.846 30.225 2.621 RESID 113 (K): H 8.295 8.295 8.792 -0.497 RESID 114 (N): N 119.243 119.243 119.887 -0.644 RESID 114 (N): HA 4.678 4.678 4.626 0.052 RESID 114 (N): CA 53.483 53.483 53.542 -0.059 RESID 114 (N): CB 38.858 38.858 39.769 -0.911 RESID 114 (N): H 8.372 8.372 8.796 -0.424 RESID 115 (N): N 119.155 119.155 118.046 1.109 RESID 115 (N): HA 4.682 4.682 4.829 -0.147 RESID 115 (N): C 174.877 174.877 173.379 1.498 RESID 115 (N): CA 53.483 53.483 53.039 0.444 RESID 115 (N): CB 38.858 38.858 40.572 -1.714 RESID 115 (N): H 8.372 8.372 7.801 0.571 RESID 116 (A): N 123.743 123.743 122.452 1.291 RESID 116 (A): HA 4.329 4.329 4.610 -0.281 RESID 116 (A): C 177.574 177.574 176.008 1.566 RESID 116 (A): CA 52.693 52.693 51.809 0.883 RESID 116 (A): CB 19.347 19.347 19.934 -0.587 RESID 116 (A): H 8.116 8.116 8.625 -0.509 RESID 117 (E): N 120.161 120.161 122.977 -2.816 RESID 117 (E): HA 4.273 4.273 4.314 -0.041 RESID 117 (E): C 175.557 175.557 175.623 -0.066 RESID 117 (E): CA 56.659 56.659 56.753 -0.094 RESID 117 (E): CB 30.154 30.154 30.627 -0.473 RESID 117 (E): H 8.220 8.220 8.933 -0.713 N HA C CA CB H RESID 3 (M): -0.658 -0.727 -0.047 1.500 -1.782 0.136 RESID 4 (G): -1.598 ----- 0.778 0.639 ----- -0.444 RESID 5 (N): 0.248 0.013 -0.453 -1.806 -0.495 0.654 RESID 6 (E): 3.157 0.002 -0.530 0.154 0.253 0.022 RESID 7 (Y): -0.401 0.006 1.741 -0.029 1.358 0.152 RESID 8 (K): -0.083 -0.261 -0.655 0.702 -0.254 -0.009 RESID 9 (D): 0.206 0.249 0.547 -1.556 0.378 -0.499 RESID 10 (N): 4.071 -0.026 ----- 1.287 -0.132 0.288 RESID 11 (A): ----- 0.031 ----- 1.008 -0.344 ----- RESID 12 (Y): 1.138 0.064 2.800 -0.139 1.671 0.455 RESID 13 (I): -5.976 0.208 -0.350 0.720 -0.018 -0.064 RESID 14 (Y): -4.495 -0.384 -0.928 -0.996 0.575 0.216 RESID 15 (I): -0.694 -0.422 -1.104 -0.445 2.006 -0.330 RESID 16 (G): -2.548 ----- -0.326 -0.899 ----- 0.840 RESID 17 (N): -3.416 -0.166 1.384 0.381 -0.779 0.656 RESID 18 (L): -7.112 -0.585 2.980 0.707 -2.744 -0.066 RESID 19 (N): 4.345 -0.396 2.010 2.422 -0.753 0.217 RESID 20 (R): 11.971 -0.472 -1.847 1.266 0.171 0.232 RESID 21 (E): -0.835 0.035 0.037 0.365 0.730 1.149 RESID 22 (L): -6.556 0.284 1.802 0.404 0.905 -0.391 RESID 23 (T): -3.091 -0.348 -0.167 0.806 0.822 0.772 RESID 24 (E): -3.138 -0.231 0.174 3.159 -2.087 0.709 RESID 25 (G): -1.652 ----- -0.710 0.835 ----- 0.160 RESID 26 (D): 1.048 -0.042 -0.308 1.658 0.768 0.174 RESID 27 (I): -2.230 -0.122 0.552 0.371 -0.114 0.218 RESID 28 (L): -1.727 -0.040 1.013 0.221 0.647 0.124 RESID 29 (T): 6.732 0.068 -0.840 0.400 -0.132 0.989 RESID 30 (V): -3.776 0.081 2.374 -0.706 1.124 0.055 RESID 31 (F): -5.317 -0.767 0.983 2.288 -1.264 -0.212 RESID 32 (S): 2.088 0.790 -4.046 1.922 1.410 -0.521 RESID 33 (E): -1.038 -1.768 -2.885 1.283 -1.504 -0.538 RESID 34 (Y): -9.641 -0.595 -1.661 1.135 0.224 -1.348 RESID 35 (G): -2.057 ----- -1.819 -0.169 ----- -0.382 RESID 36 (V): 0.010 0.118 ----- 0.163 0.448 -0.117 RESID 37 (P): ----- 0.379 ----- -0.468 0.373 ----- RESID 38 (V): -3.301 0.286 ----- -1.890 -0.119 0.865 RESID 39 (D): -1.344 -0.417 0.738 0.877 -1.567 -0.461 RESID 40 (V): -1.461 0.006 -3.290 0.325 -0.242 -0.883 RESID 41 (I): 0.628 0.037 2.015 2.452 1.666 -0.259 RESID 42 (L): 2.162 -0.040 -0.712 -0.222 -0.079 -0.294 RESID 43 (S): 1.936 -0.607 0.651 1.882 -0.022 -0.242 RESID 44 (R): 2.670 -0.179 0.107 0.471 1.092 0.505 RESID 45 (D): 2.894 -0.233 0.630 0.248 0.712 0.146 RESID 46 (E): 0.614 -0.135 -1.285 0.591 -0.252 0.329 RESID 47 (N): -1.445 0.173 -0.372 -0.008 0.238 0.282 RESID 48 (T): -5.513 0.001 0.893 -1.054 1.197 -0.441 RESID 49 (G): 2.373 ----- -0.230 0.225 ----- 0.864 RESID 50 (E): 1.157 -0.152 0.222 1.655 0.986 -0.312 RESID 51 (S): -4.188 0.036 1.228 -0.891 1.544 -0.130 RESID 52 (Q): -1.617 0.212 0.545 -1.198 0.584 0.604 RESID 53 (G): 0.533 ----- -1.021 1.928 ----- 0.807 RESID 54 (F): -7.817 -0.138 -1.986 0.082 -1.566 -0.202 RESID 55 (A): -0.102 0.406 -1.331 -1.299 3.081 0.292 RESID 56 (Y): -2.141 -0.183 0.887 -0.649 0.199 -0.025 RESID 57 (L): 0.743 -0.455 -2.052 0.992 0.480 -0.424 RESID 58 (K): 4.652 -0.272 0.383 -0.934 0.550 -0.868 RESID 59 (Y): 1.111 0.674 ----- -1.092 2.974 0.172 RESID 60 (E): 1.085 -0.178 -1.415 0.074 0.587 0.224 RESID 61 (D): 3.429 -0.000 1.233 -1.722 1.326 0.291 RESID 62 (Q): 7.880 -0.101 0.678 0.508 -1.256 0.373 RESID 63 (R): 2.217 -0.303 0.438 -1.003 ----- 0.116 RESID 64 (S): 1.405 -0.412 -0.033 2.377 ----- -0.083 RESID 65 (T): -8.944 -0.139 -0.890 -0.551 -0.301 0.503 RESID 66 (I): 1.076 -0.261 -0.542 -0.982 0.621 -1.266 RESID 67 (L): -5.299 0.065 1.149 -0.043 0.925 -0.535 RESID 68 (A): -1.389 -0.408 -0.369 0.776 0.585 0.825 RESID 69 (V): 0.491 -0.393 1.289 1.049 -0.148 0.537 RESID 70 (D): -0.959 -0.670 0.068 -0.052 -1.125 -0.029 RESID 71 (N): -5.150 0.165 -0.276 0.694 1.520 -0.275 RESID 72 (L): -2.463 0.366 1.093 -1.664 0.460 0.073 RESID 73 (N): 1.269 -0.235 0.592 1.614 0.772 -0.563 RESID 74 (G): 1.219 ----- -1.036 0.946 ----- 0.652 RESID 75 (F): -0.053 -0.143 0.362 0.670 1.108 0.013 RESID 76 (K): -0.872 0.190 -0.416 0.254 1.127 -0.306 RESID 77 (I): -8.111 0.060 1.702 -0.547 1.205 -1.019 RESID 78 (G): 3.479 ----- 0.680 2.203 ----- 1.144 RESID 79 (G): -0.239 ----- -0.423 0.228 ----- 0.427 RESID 80 (R): 0.092 -0.012 0.673 0.479 0.707 -0.111 RESID 81 (A): 1.288 -0.794 -0.935 0.072 -0.430 0.274 RESID 82 (L): 3.962 -0.198 1.323 1.378 0.959 0.497 RESID 83 (K): -0.354 -0.306 -0.453 0.342 0.728 -0.432 RESID 84 (I): -2.527 0.073 -0.806 -1.440 -0.913 -0.354 RESID 85 (D): 1.568 0.013 1.000 0.522 1.442 -0.016 RESID 86 (H): 3.571 -0.826 0.410 2.047 -0.679 0.417 RESID 87 (T): -0.902 0.038 ----- -0.184 -1.034 -0.769 RESID 88 (F): -1.022 0.227 2.434 -0.747 -0.275 -0.213 RESID 89 (Y): -0.892 -0.965 -0.183 1.814 -0.240 0.591 RESID 90 (R): 6.555 0.238 ----- -1.514 1.192 -1.435 RESID 91 (P): ----- -0.054 -0.085 0.261 1.386 ----- RESID 92 (K): -2.717 0.319 ----- -1.511 1.781 0.480 RESID 93 (R): ----- -0.065 0.940 0.770 0.210 ----- RESID 94 (S): -2.394 -0.129 0.878 -0.568 -0.789 -0.119 RESID 95 (L): 2.372 -0.118 -1.948 0.458 -0.081 -0.187 RESID 96 (Q): -1.708 -0.143 0.161 1.542 0.619 -0.192 RESID 97 (K): -3.135 -0.104 0.149 0.923 -0.072 0.382 RESID 98 (Y): 2.151 0.055 -0.339 -0.055 -1.122 -0.560 RESID 99 (Y): 0.512 0.992 ----- -4.241 -0.931 0.836 RESID 100 (E): 0.077 0.076 0.229 0.178 0.612 -0.124 RESID 101 (A): 0.971 0.312 1.569 -0.046 0.274 0.150 RESID 102 (V): 2.278 0.347 -0.898 1.231 0.166 0.566 RESID 103 (K): 2.103 -0.088 -0.231 0.414 0.412 0.643 RESID 104 (E): -3.880 -0.027 -0.468 -0.501 0.743 -0.713 RESID 105 (E): 1.603 -0.241 0.233 0.268 0.765 -0.641 RESID 106 (L): -3.012 -0.252 0.680 0.152 -1.882 1.143 RESID 107 (D): -0.664 0.218 -0.674 -1.792 -0.142 -0.538 RESID 108 (R): 1.524 0.014 -0.321 0.241 0.841 -0.525 RESID 109 (D): 2.289 -0.396 -1.627 -0.237 -1.601 -0.093 RESID 110 (I): -0.954 0.362 -1.084 -2.937 0.111 -0.164 RESID 111 (V): 3.555 0.206 1.065 -1.223 0.063 0.137 RESID 112 (S): 5.280 -0.237 1.775 1.211 -1.804 0.281 RESID 113 (K): -3.461 -0.069 ----- -0.274 2.621 -0.497 RESID 114 (N): -0.644 0.052 ----- -0.059 -0.911 -0.424 RESID 115 (N): 1.109 -0.147 1.498 0.444 -1.714 0.571 RESID 116 (A): 1.291 -0.281 1.566 0.883 -0.587 -0.509 RESID 117 (E): -2.816 -0.041 -0.066 -0.094 -0.473 -0.713 DATA CS_STAT_INFO N RMS: 3.438 ppm Count: 111 Average Difference: 0.336 +/- 3.437 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 125 Average Difference: 0.058 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.256 ppm Count: 104 Average Difference: -0.088 +/- 1.259 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 116 Average Difference: -0.211 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.087 ppm Count: 105 Average Difference: -0.185 +/- 1.076 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 111 Average Difference: -0.021 +/- 0.538 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.756 -0.416 RESID 2 (A): C 177.830 177.830 176.626 1.204 RESID 2 (A): CA 52.693 52.693 52.118 0.575 RESID 2 (A): CB 19.359 19.359 21.559 -2.200 RESID 3 (M): N 119.580 119.580 121.470 -1.890 RESID 3 (M): HA 4.482 4.482 4.796 -0.314 RESID 3 (M): C 176.714 176.714 175.575 1.139 RESID 3 (M): CA 55.590 55.590 54.145 1.445 RESID 3 (M): CB 32.922 32.922 30.863 2.059 RESID 3 (M): H 8.451 8.451 8.782 -0.331 RESID 4 (G): N 109.951 109.951 111.154 -1.203 RESID 4 (G): C 174.082 174.082 174.334 -0.252 RESID 4 (G): CA 45.466 45.466 45.863 -0.397 RESID 4 (G): H 8.400 8.400 8.556 -0.156 RESID 5 (N): N 118.667 118.667 118.191 0.476 RESID 5 (N): HA 4.684 4.684 4.578 0.106 RESID 5 (N): C 175.489 175.489 175.693 -0.204 RESID 5 (N): CA 53.501 53.501 54.159 -0.658 RESID 5 (N): CB 38.966 38.966 38.515 0.451 RESID 5 (N): H 8.378 8.378 8.535 -0.157 RESID 6 (E): N 120.908 120.908 117.074 3.834 RESID 6 (E): HA 4.166 4.166 4.228 -0.062 RESID 6 (E): C 176.336 176.336 175.446 0.890 RESID 6 (E): CA 57.269 57.269 56.011 1.258 RESID 6 (E): CB 29.736 29.736 28.705 1.031 RESID 6 (E): H 8.620 8.620 8.321 0.299 RESID 7 (Y): N 120.339 120.339 122.107 -1.768 RESID 7 (Y): HA 4.500 4.500 4.369 0.131 RESID 7 (Y): C 175.808 175.808 175.861 -0.053 RESID 7 (Y): CA 58.151 58.151 58.460 -0.309 RESID 7 (Y): CB 38.194 38.194 37.112 1.082 RESID 7 (Y): H 8.045 8.045 7.128 0.917 RESID 8 (K): N 121.700 121.700 124.948 -3.248 RESID 8 (K): HA 4.150 4.150 4.291 -0.141 RESID 8 (K): C 175.868 175.868 176.426 -0.558 RESID 8 (K): CA 56.562 56.562 57.065 -0.503 RESID 8 (K): CB 33.158 33.158 32.761 0.397 RESID 8 (K): H 7.829 7.829 8.084 -0.255 RESID 9 (D): N 119.811 119.811 119.351 0.460 RESID 9 (D): HA 4.638 4.638 4.617 0.021 RESID 9 (D): C 175.972 175.972 174.919 1.053 RESID 9 (D): CA 54.624 54.624 54.286 0.338 RESID 9 (D): CB 41.539 41.539 40.979 0.560 RESID 9 (D): H 8.137 8.137 8.464 -0.327 RESID 10 (N): N 119.794 119.794 118.739 1.055 RESID 10 (N): HA 4.972 4.972 5.105 -0.133 RESID 10 (N): CA 52.845 52.845 53.085 -0.240 RESID 10 (N): CB 38.759 38.759 38.159 0.600 RESID 10 (N): H 8.292 8.292 8.332 -0.040 RESID 11 (A): HA 4.603 4.603 4.518 0.085 RESID 11 (A): CA 53.249 53.249 52.824 0.425 RESID 11 (A): CB 19.188 19.188 19.659 -0.471 RESID 12 (Y): N 118.889 118.889 118.087 0.802 RESID 12 (Y): HA 5.144 5.144 5.043 0.101 RESID 12 (Y): C 177.773 177.773 175.498 2.275 RESID 12 (Y): CA 57.183 57.183 58.229 -1.046 RESID 12 (Y): CB 42.582 42.582 40.478 2.104 RESID 12 (Y): H 8.057 8.057 7.761 0.296 RESID 13 (I): N 112.765 112.765 116.356 -3.591 RESID 13 (I): HA 5.154 5.154 5.037 0.117 RESID 13 (I): C 174.312 174.312 174.410 -0.098 RESID 13 (I): CA 60.036 60.036 59.283 0.753 RESID 13 (I): CB 39.896 39.896 40.819 -0.923 RESID 13 (I): H 9.310 9.310 9.294 0.016 RESID 14 (Y): N 124.417 124.417 128.266 -3.849 RESID 14 (Y): HA 4.707 4.707 4.895 -0.188 RESID 14 (Y): C 173.058 173.058 173.751 -0.693 RESID 14 (Y): CA 56.212 56.212 57.442 -1.230 RESID 14 (Y): CB 40.219 40.219 40.142 0.077 RESID 14 (Y): H 9.252 9.252 9.104 0.148 RESID 15 (I): N 127.660 127.660 126.997 0.663 RESID 15 (I): HA 4.265 4.265 4.795 -0.530 RESID 15 (I): C 173.705 173.705 174.266 -0.561 RESID 15 (I): CA 59.486 59.486 59.626 -0.140 RESID 15 (I): CB 40.002 40.002 39.526 0.476 RESID 15 (I): H 8.558 8.558 8.582 -0.024 RESID 16 (G): N 112.792 112.792 111.851 0.941 RESID 16 (G): C 173.110 173.110 172.860 0.250 RESID 16 (G): CA 43.249 43.249 42.898 0.351 RESID 16 (G): H 9.516 9.516 8.856 0.660 RESID 17 (N): N 115.139 115.139 116.038 -0.899 RESID 17 (N): HA 4.396 4.396 4.107 0.289 RESID 17 (N): C 174.854 174.854 174.084 0.770 RESID 17 (N): CA 53.236 53.236 53.599 -0.363 RESID 17 (N): CB 37.933 37.933 38.227 -0.294 RESID 17 (N): H 8.511 8.511 8.147 0.364 RESID 18 (L): N 114.660 114.660 118.532 -3.872 RESID 18 (L): HA 4.036 4.036 4.339 -0.303 RESID 18 (L): C 178.161 178.161 176.547 1.614 RESID 18 (L): CA 53.884 53.884 54.520 -0.636 RESID 18 (L): CB 42.562 42.562 43.097 -0.535 RESID 18 (L): H 7.839 7.839 7.695 0.144 RESID 19 (N): N 122.707 122.707 118.350 4.357 RESID 19 (N): HA 4.363 4.363 4.584 -0.221 RESID 19 (N): C 178.037 178.037 176.715 1.322 RESID 19 (N): CA 54.604 54.604 53.230 1.374 RESID 19 (N): CB 38.812 38.812 40.362 -1.550 RESID 19 (N): H 8.779 8.779 8.510 0.269 RESID 20 (R): N 128.724 128.724 120.775 7.949 RESID 20 (R): HA 3.853 3.853 4.041 -0.188 RESID 20 (R): C 175.612 175.612 177.169 -1.557 RESID 20 (R): CA 58.774 58.774 58.667 0.107 RESID 20 (R): CB 29.684 29.684 30.252 -0.568 RESID 20 (R): H 8.954 8.954 8.700 0.254 RESID 21 (E): N 117.609 117.609 117.139 0.470 RESID 21 (E): HA 4.273 4.273 4.138 0.135 RESID 21 (E): C 177.285 177.285 176.541 0.744 RESID 21 (E): CA 56.782 56.782 57.131 -0.349 RESID 21 (E): CB 30.498 30.498 28.860 1.639 RESID 21 (E): H 9.092 9.092 8.282 0.810 RESID 22 (L): N 116.169 116.169 122.621 -6.452 RESID 22 (L): HA 4.556 4.556 4.266 0.290 RESID 22 (L): C 178.328 178.328 176.834 1.494 RESID 22 (L): CA 55.656 55.656 55.416 0.240 RESID 22 (L): CB 42.226 42.226 41.222 1.004 RESID 22 (L): H 7.208 7.208 7.348 -0.140 RESID 23 (T): N 113.733 113.733 116.780 -3.047 RESID 23 (T): HA 4.349 4.349 4.610 -0.261 RESID 23 (T): C 175.225 175.225 175.637 -0.412 RESID 23 (T): CA 59.960 59.960 59.732 0.228 RESID 23 (T): CB 72.172 72.172 70.909 1.263 RESID 23 (T): H 8.732 8.732 7.780 0.952 RESID 24 (E): N 119.838 119.838 122.680 -2.842 RESID 24 (E): HA 3.657 3.657 4.138 -0.481 RESID 24 (E): C 178.983 178.983 178.687 0.296 RESID 24 (E): CA 63.571 63.571 60.998 2.573 RESID 24 (E): CB 27.346 27.346 29.271 -1.925 RESID 24 (E): H 9.761 9.761 8.907 0.854 RESID 25 (G): N 104.462 104.462 105.713 -1.251 RESID 25 (G): C 175.139 175.139 175.462 -0.323 RESID 25 (G): CA 47.605 47.605 46.655 0.950 RESID 25 (G): H 8.486 8.486 8.607 -0.121 RESID 26 (D): N 123.296 123.296 123.127 0.169 RESID 26 (D): HA 4.570 4.570 4.538 0.032 RESID 26 (D): C 178.135 178.135 178.141 -0.006 RESID 26 (D): CA 57.812 57.812 57.299 0.513 RESID 26 (D): CB 41.885 41.885 41.028 0.857 RESID 26 (D): H 7.960 7.960 7.559 0.401 RESID 27 (I): N 118.853 118.853 120.760 -1.907 RESID 27 (I): HA 3.607 3.607 3.824 -0.217 RESID 27 (I): C 178.424 178.424 178.270 0.154 RESID 27 (I): CA 65.741 65.741 65.063 0.678 RESID 27 (I): CB 37.712 37.712 37.993 -0.281 RESID 27 (I): H 8.159 8.159 7.710 0.449 RESID 28 (L): N 118.549 118.549 120.250 -1.701 RESID 28 (L): HA 3.904 3.904 3.988 -0.084 RESID 28 (L): C 180.057 180.057 179.268 0.789 RESID 28 (L): CA 58.531 58.531 58.444 0.087 RESID 28 (L): CB 41.945 41.945 41.372 0.573 RESID 28 (L): H 8.414 8.414 8.468 -0.054 RESID 29 (T): N 122.156 122.156 114.080 8.076 RESID 29 (T): HA 4.032 4.032 4.021 0.011 RESID 29 (T): C 175.113 175.113 176.245 -1.132 RESID 29 (T): CA 66.754 66.754 66.257 0.497 RESID 29 (T): CB 68.490 68.490 68.722 -0.232 RESID 29 (T): H 8.715 8.715 8.067 0.648 RESID 30 (V): N 116.487 116.487 116.211 0.276 RESID 30 (V): HA 3.831 3.831 3.927 -0.096 RESID 30 (V): C 179.968 179.968 177.607 2.361 RESID 30 (V): CA 65.515 65.515 64.680 0.835 RESID 30 (V): CB 33.044 33.044 31.247 1.798 RESID 30 (V): H 7.713 7.713 7.735 -0.022 RESID 31 (F): N 113.658 113.658 120.225 -6.567 RESID 31 (F): HA 3.867 3.867 4.612 -0.745 RESID 31 (F): C 179.577 179.577 178.074 1.503 RESID 31 (F): CA 62.403 62.403 60.970 1.433 RESID 31 (F): CB 37.313 37.313 38.273 -0.960 RESID 31 (F): H 8.876 8.876 9.022 -0.146 RESID 32 (S): N 118.635 118.635 116.086 2.549 RESID 32 (S): HA 5.381 5.381 4.594 0.787 RESID 32 (S): C 172.662 172.662 176.543 -3.881 RESID 32 (S): CA 61.338 61.338 59.550 1.788 RESID 32 (S): CB 63.875 63.875 62.569 1.306 RESID 32 (S): H 8.106 8.106 8.570 -0.464 RESID 33 (E): N 121.234 121.234 122.010 -0.776 RESID 33 (E): HA 2.157 2.157 3.914 -1.757 RESID 33 (E): C 174.223 174.223 176.961 -2.738 RESID 33 (E): CA 59.640 59.640 58.027 1.613 RESID 33 (E): CB 27.831 27.831 29.278 -1.447 RESID 33 (E): H 6.964 6.964 7.418 -0.454 RESID 34 (Y): N 107.930 107.930 118.133 -10.203 RESID 34 (Y): HA 4.153 4.153 4.608 -0.455 RESID 34 (Y): C 173.208 173.208 174.590 -1.382 RESID 34 (Y): CA 57.329 57.329 56.463 0.866 RESID 34 (Y): CB 38.878 38.878 37.793 1.085 RESID 34 (Y): H 6.229 6.229 7.484 -1.255 RESID 35 (G): N 103.542 103.542 106.417 -2.875 RESID 35 (G): C 170.379 170.379 172.253 -1.874 RESID 35 (G): CA 44.679 44.679 44.665 0.014 RESID 35 (G): H 7.257 7.257 7.584 -0.327 RESID 36 (V): N 120.446 120.446 121.843 -1.397 RESID 36 (V): HA 4.504 4.504 4.561 -0.057 RESID 36 (V): CA 59.715 59.715 59.014 0.701 RESID 36 (V): CB 34.031 34.031 32.902 1.129 RESID 36 (V): H 8.438 8.438 8.289 0.149 RESID 37 (P): HA 4.703 4.703 4.483 0.220 RESID 37 (P): CA 62.374 62.374 63.694 -1.320 RESID 37 (P): CB 32.071 32.071 32.253 -0.182 RESID 38 (V): N 113.929 113.929 120.122 -6.193 RESID 38 (V): HA 4.482 4.482 3.840 0.642 RESID 38 (V): CA 60.454 60.454 63.949 -3.495 RESID 38 (V): CB 32.504 32.504 32.593 -0.089 RESID 38 (V): H 8.966 8.966 8.397 0.569 RESID 39 (D): N 118.213 118.213 117.695 0.518 RESID 39 (D): HA 4.675 4.675 4.897 -0.222 RESID 39 (D): C 174.637 174.637 173.995 0.642 RESID 39 (D): CA 54.688 54.688 52.669 2.019 RESID 39 (D): CB 43.807 43.807 44.613 -0.806 RESID 39 (D): H 7.500 7.500 7.853 -0.353 RESID 40 (V): N 121.576 121.576 122.947 -1.371 RESID 40 (V): HA 4.991 4.991 4.974 0.017 RESID 40 (V): C 170.562 170.562 173.959 -3.397 RESID 40 (V): CA 60.358 60.358 59.839 0.519 RESID 40 (V): CB 34.219 34.219 34.405 -0.186 RESID 40 (V): H 7.657 7.657 8.459 -0.802 RESID 41 (I): N 125.384 125.384 125.321 0.063 RESID 41 (I): HA 4.818 4.818 4.726 0.092 RESID 41 (I): C 175.425 175.425 173.210 2.215 RESID 41 (I): CA 61.490 61.490 59.169 2.321 RESID 41 (I): CB 42.556 42.556 40.648 1.908 RESID 41 (I): H 8.901 8.901 9.062 -0.161 RESID 42 (L): N 128.888 128.888 127.763 1.125 RESID 42 (L): HA 4.461 4.461 4.729 -0.268 RESID 42 (L): C 174.934 174.934 175.684 -0.750 RESID 42 (L): CA 53.377 53.377 53.165 0.212 RESID 42 (L): CB 43.539 43.539 43.630 -0.091 RESID 42 (L): H 8.344 8.344 9.074 -0.730 RESID 43 (S): N 122.818 122.818 121.796 1.022 RESID 43 (S): HA 3.876 3.876 4.545 -0.669 RESID 43 (S): C 173.869 173.869 173.040 0.829 RESID 43 (S): CA 59.688 59.688 57.967 1.721 RESID 43 (S): CB 62.673 62.673 63.160 -0.487 RESID 43 (S): H 8.362 8.362 8.897 -0.535 RESID 44 (R): N 128.045 128.045 125.577 2.468 RESID 44 (R): HA 4.829 4.829 5.023 -0.194 RESID 44 (R): C 175.031 175.031 175.129 -0.098 RESID 44 (R): CA 54.062 54.062 53.550 0.513 RESID 44 (R): CB 34.298 34.298 33.392 0.906 RESID 44 (R): H 8.079 8.079 7.675 0.404 RESID 45 (D): N 123.491 123.491 121.297 2.194 RESID 45 (D): HA 4.237 4.237 4.532 -0.295 RESID 45 (D): C 177.487 177.487 177.033 0.454 RESID 45 (D): CA 54.917 54.917 54.370 0.547 RESID 45 (D): CB 43.611 43.611 42.991 0.620 RESID 45 (D): H 8.663 8.663 8.615 0.048 RESID 46 (E): N 125.446 125.446 124.811 0.635 RESID 46 (E): HA 3.907 3.907 4.125 -0.218 RESID 46 (E): C 175.655 175.655 177.104 -1.449 RESID 46 (E): CA 58.873 58.873 58.369 0.504 RESID 46 (E): CB 29.654 29.654 29.884 -0.230 RESID 46 (E): H 9.007 9.007 8.776 0.231 RESID 47 (N): N 115.343 115.343 116.726 -1.383 RESID 47 (N): HA 4.884 4.884 4.746 0.138 RESID 47 (N): C 176.665 176.665 176.939 -0.274 RESID 47 (N): CA 54.939 54.939 54.589 0.350 RESID 47 (N): CB 40.230 40.230 40.066 0.164 RESID 47 (N): H 8.947 8.947 8.895 0.052 RESID 48 (T): N 107.604 107.604 112.863 -5.259 RESID 48 (T): HA 4.468 4.468 4.486 -0.018 RESID 48 (T): C 176.465 176.465 175.301 1.164 RESID 48 (T): CA 61.555 61.555 62.013 -0.458 RESID 48 (T): CB 71.342 71.342 69.956 1.386 RESID 48 (T): H 8.450 8.450 8.727 -0.277 RESID 49 (G): N 111.809 111.809 110.660 1.149 RESID 49 (G): C 173.193 173.193 173.538 -0.345 RESID 49 (G): CA 45.723 45.723 45.931 -0.208 RESID 49 (G): H 8.632 8.632 7.724 0.908 RESID 50 (E): N 120.089 120.089 116.953 3.136 RESID 50 (E): HA 4.133 4.133 4.448 -0.315 RESID 50 (E): C 176.586 176.586 175.998 0.588 RESID 50 (E): CA 56.532 56.532 54.267 2.265 RESID 50 (E): CB 31.084 31.084 31.110 -0.026 RESID 50 (E): H 7.825 7.825 7.772 0.053 RESID 51 (S): N 115.686 115.686 117.968 -2.282 RESID 51 (S): HA 4.273 4.273 4.482 -0.209 RESID 51 (S): C 176.516 176.516 174.977 1.539 RESID 51 (S): CA 58.415 58.415 59.130 -0.715 RESID 51 (S): CB 64.668 64.668 63.462 1.206 RESID 51 (S): H 8.871 8.871 8.924 -0.053 RESID 52 (Q): N 123.284 123.284 123.494 -0.210 RESID 52 (Q): HA 4.491 4.491 4.307 0.184 RESID 52 (Q): C 177.471 177.471 177.109 0.362 RESID 52 (Q): CA 55.147 55.147 56.197 -1.050 RESID 52 (Q): CB 29.880 29.880 29.401 0.479 RESID 52 (Q): H 9.103 9.103 8.801 0.302 RESID 53 (G): N 105.865 105.865 107.243 -1.378 RESID 53 (G): C 172.010 172.010 172.718 -0.708 RESID 53 (G): CA 46.645 46.645 45.022 1.623 RESID 53 (G): H 8.888 8.888 8.091 0.797 RESID 54 (F): N 112.097 112.097 118.560 -6.463 RESID 54 (F): HA 5.346 5.346 5.249 0.097 RESID 54 (F): C 171.548 171.548 173.335 -1.787 RESID 54 (F): CA 55.671 55.671 56.032 -0.361 RESID 54 (F): CB 40.680 40.680 43.042 -2.362 RESID 54 (F): H 6.879 6.879 7.220 -0.341 RESID 55 (A): N 122.332 122.332 120.535 1.797 RESID 55 (A): HA 5.123 5.123 4.870 0.253 RESID 55 (A): C 173.074 173.074 174.470 -1.396 RESID 55 (A): CA 49.529 49.529 51.129 -1.600 RESID 55 (A): CB 25.739 25.739 22.521 3.218 RESID 55 (A): H 9.051 9.051 8.888 0.163 RESID 56 (Y): N 115.022 115.022 116.368 -1.346 RESID 56 (Y): HA 5.674 5.674 5.566 0.108 RESID 56 (Y): C 175.292 175.292 173.992 1.300 RESID 56 (Y): CA 55.581 55.581 56.696 -1.115 RESID 56 (Y): CB 42.347 42.347 42.721 -0.374 RESID 56 (Y): H 9.007 9.007 8.960 0.047 RESID 57 (L): N 122.695 122.695 120.581 2.114 RESID 57 (L): HA 4.759 4.759 5.358 -0.599 RESID 57 (L): C 172.173 172.173 174.261 -2.088 RESID 57 (L): CA 54.816 54.816 53.727 1.089 RESID 57 (L): CB 46.906 46.906 46.451 0.455 RESID 57 (L): H 8.648 8.648 9.312 -0.664 RESID 58 (K): N 125.954 125.954 121.048 4.906 RESID 58 (K): HA 4.465 4.465 4.604 -0.139 RESID 58 (K): C 174.900 174.900 174.250 0.650 RESID 58 (K): CA 54.623 54.623 55.092 -0.469 RESID 58 (K): CB 36.546 36.546 36.223 0.323 RESID 58 (K): H 7.948 7.948 8.797 -0.849 RESID 59 (Y): N 126.396 126.396 126.196 0.200 RESID 59 (Y): HA 5.100 5.100 4.547 0.553 RESID 59 (Y): CA 57.974 57.974 57.730 0.243 RESID 59 (Y): CB 42.498 42.498 40.813 1.685 RESID 59 (Y): H 9.007 9.007 8.083 0.924 RESID 60 (E): N 120.848 120.848 121.613 -0.765 RESID 60 (E): HA 3.873 3.873 3.862 0.011 RESID 60 (E): C 175.081 175.081 175.473 -0.392 RESID 60 (E): CA 59.053 59.053 58.105 0.948 RESID 60 (E): CB 30.867 30.867 29.630 1.237 RESID 60 (E): H 8.973 8.973 7.849 1.124 RESID 61 (D): N 117.604 117.604 117.876 -0.272 RESID 61 (D): HA 4.866 4.866 4.760 0.106 RESID 61 (D): C 176.598 176.598 177.137 -0.539 RESID 61 (D): CA 51.112 51.112 54.244 -3.132 RESID 61 (D): CB 43.424 43.424 41.806 1.618 RESID 61 (D): H 8.017 8.017 8.222 -0.205 RESID 62 (Q): N 126.427 126.427 127.062 -0.635 RESID 62 (Q): HA 4.270 4.270 4.231 0.039 RESID 62 (Q): C 178.514 178.514 177.392 1.122 RESID 62 (Q): CA 58.505 58.505 58.163 0.342 RESID 62 (Q): CB 27.973 27.973 28.918 -0.945 RESID 62 (Q): H 9.007 9.007 8.967 0.040 RESID 63 (R): N 121.369 121.369 118.996 2.373 RESID 63 (R): HA 3.720 3.720 4.206 -0.486 RESID 63 (R): C 178.566 178.566 178.216 0.350 RESID 63 (R): CA 59.082 59.082 58.653 0.429 RESID 63 (R): H 9.013 9.013 9.038 -0.025 RESID 64 (S): N 115.216 115.216 114.698 0.518 RESID 64 (S): HA 3.746 3.746 4.243 -0.497 RESID 64 (S): C 175.695 175.695 175.971 -0.276 RESID 64 (S): CA 63.651 63.651 60.991 2.660 RESID 64 (S): H 8.207 8.207 7.875 0.332 RESID 65 (T): N 111.402 111.402 119.907 -8.505 RESID 65 (T): HA 3.785 3.785 3.986 -0.201 RESID 65 (T): C 175.556 175.556 176.576 -1.020 RESID 65 (T): CA 66.178 66.178 67.058 -0.880 RESID 65 (T): CB 68.414 68.414 68.540 -0.126 RESID 65 (T): H 7.640 7.640 7.506 0.134 RESID 66 (I): N 122.905 122.905 121.469 1.436 RESID 66 (I): HA 3.702 3.702 3.966 -0.264 RESID 66 (I): C 177.292 177.292 177.994 -0.702 RESID 66 (I): CA 64.254 64.254 65.041 -0.787 RESID 66 (I): CB 38.399 38.399 37.841 0.558 RESID 66 (I): H 6.702 6.702 7.520 -0.818 RESID 67 (L): N 114.425 114.425 120.375 -5.950 RESID 67 (L): HA 3.730 3.730 3.723 0.007 RESID 67 (L): C 179.641 179.641 178.612 1.029 RESID 67 (L): CA 57.587 57.587 57.958 -0.371 RESID 67 (L): CB 41.682 41.682 41.211 0.471 RESID 67 (L): H 6.975 6.975 7.517 -0.542 RESID 68 (A): N 120.639 120.639 120.496 0.143 RESID 68 (A): HA 3.435 3.435 3.442 -0.007 RESID 68 (A): C 179.087 179.087 179.801 -0.714 RESID 68 (A): CA 55.736 55.736 54.833 0.903 RESID 68 (A): CB 19.013 19.013 18.062 0.951 RESID 68 (A): H 8.225 8.225 8.240 -0.015 RESID 69 (V): N 118.866 118.866 117.866 1.000 RESID 69 (V): HA 3.239 3.239 3.767 -0.528 RESID 69 (V): C 178.798 178.798 177.171 1.627 RESID 69 (V): CA 67.025 67.025 65.809 1.216 RESID 69 (V): CB 31.837 31.837 31.498 0.339 RESID 69 (V): H 8.162 8.162 7.810 0.352 RESID 70 (D): N 117.230 117.230 115.995 1.235 RESID 70 (D): HA 4.054 4.054 4.623 -0.569 RESID 70 (D): C 178.297 178.297 177.124 1.173 RESID 70 (D): CA 57.269 57.269 55.088 2.181 RESID 70 (D): CB 39.622 39.622 41.603 -1.981 RESID 70 (D): H 8.262 8.262 7.811 0.451 RESID 71 (N): N 111.214 111.214 116.354 -5.140 RESID 71 (N): HA 4.863 4.863 4.638 0.225 RESID 71 (N): C 176.614 176.614 176.057 0.557 RESID 71 (N): CA 55.601 55.601 54.461 1.140 RESID 71 (N): CB 41.600 41.600 39.663 1.937 RESID 71 (N): H 7.541 7.541 8.141 -0.600 RESID 72 (L): N 116.127 116.127 116.793 -0.666 RESID 72 (L): HA 4.649 4.649 4.411 0.238 RESID 72 (L): C 177.465 177.465 175.599 1.866 RESID 72 (L): CA 54.351 54.351 54.441 -0.090 RESID 72 (L): CB 42.548 42.548 42.538 0.010 RESID 72 (L): H 8.323 8.323 7.593 0.730 RESID 73 (N): N 118.792 118.792 117.367 1.425 RESID 73 (N): HA 4.411 4.411 4.817 -0.406 RESID 73 (N): C 177.085 177.085 176.676 0.409 RESID 73 (N): CA 56.554 56.554 53.862 2.692 RESID 73 (N): CB 39.458 39.458 38.509 0.949 RESID 73 (N): H 6.965 6.965 7.531 -0.566 RESID 74 (G): N 115.779 115.779 111.517 4.262 RESID 74 (G): C 172.848 172.848 174.079 -1.231 RESID 74 (G): CA 45.758 45.758 45.054 0.703 RESID 74 (G): H 9.389 9.389 8.695 0.694 RESID 75 (F): N 123.194 123.194 122.885 0.309 RESID 75 (F): HA 4.287 4.287 4.403 -0.116 RESID 75 (F): C 174.778 174.778 174.586 0.192 RESID 75 (F): CA 58.873 58.873 57.985 0.888 RESID 75 (F): CB 41.602 41.602 40.204 1.398 RESID 75 (F): H 8.133 8.133 7.843 0.290 RESID 76 (K): N 127.364 127.364 128.608 -1.244 RESID 76 (K): HA 4.671 4.671 4.462 0.209 RESID 76 (K): C 175.286 175.286 175.702 -0.416 RESID 76 (K): CA 56.252 56.252 55.967 0.285 RESID 76 (K): CB 33.201 33.201 32.234 0.967 RESID 76 (K): H 7.596 7.596 8.021 -0.424 RESID 77 (I): N 120.094 120.094 127.938 -7.844 RESID 77 (I): HA 4.358 4.358 4.213 0.145 RESID 77 (I): C 177.519 177.519 175.644 1.875 RESID 77 (I): CA 60.503 60.503 60.836 -0.333 RESID 77 (I): CB 40.636 40.636 39.203 1.433 RESID 77 (I): H 8.004 8.004 9.024 -1.020 RESID 78 (G): N 119.932 119.932 116.725 3.207 RESID 78 (G): C 175.944 175.944 174.977 0.967 RESID 78 (G): CA 47.219 47.219 45.049 2.170 RESID 78 (G): H 10.183 10.183 8.942 1.241 RESID 79 (G): N 104.505 104.505 104.909 -0.404 RESID 79 (G): C 173.347 173.347 173.684 -0.337 RESID 79 (G): CA 45.092 45.092 45.084 0.008 RESID 79 (G): H 8.892 8.892 8.478 0.414 RESID 80 (R): N 119.144 119.144 119.091 0.053 RESID 80 (R): HA 4.666 4.666 4.758 -0.092 RESID 80 (R): C 174.693 174.693 173.500 1.193 RESID 80 (R): CA 54.678 54.678 53.720 0.958 RESID 80 (R): CB 33.407 33.407 32.864 0.543 RESID 80 (R): H 7.281 7.281 7.325 -0.044 RESID 81 (A): N 126.229 126.229 122.872 3.357 RESID 81 (A): HA 4.201 4.201 5.317 -1.116 RESID 81 (A): C 176.967 176.967 176.879 0.088 RESID 81 (A): CA 51.129 51.129 50.616 0.513 RESID 81 (A): CB 19.200 19.200 21.046 -1.845 RESID 81 (A): H 8.673 8.673 8.313 0.360 RESID 82 (L): N 125.471 125.471 118.264 7.207 RESID 82 (L): HA 4.424 4.424 4.817 -0.393 RESID 82 (L): C 177.436 177.436 176.095 1.341 RESID 82 (L): CA 56.150 56.150 53.916 2.234 RESID 82 (L): CB 43.273 43.273 42.884 0.389 RESID 82 (L): H 8.702 8.702 8.013 0.689 RESID 83 (K): N 123.609 123.609 121.881 1.728 RESID 83 (K): HA 5.005 5.005 4.765 0.240 RESID 83 (K): C 174.759 174.759 174.803 -0.044 RESID 83 (K): CA 54.785 54.785 54.389 0.396 RESID 83 (K): CB 34.446 34.446 33.556 0.890 RESID 83 (K): H 7.853 7.853 8.839 -0.986 RESID 84 (I): N 125.547 125.547 128.178 -2.631 RESID 84 (I): HA 5.699 5.699 5.503 0.196 RESID 84 (I): C 174.989 174.989 175.935 -0.946 RESID 84 (I): CA 58.419 58.419 60.056 -1.637 RESID 84 (I): CB 40.367 40.367 40.569 -0.202 RESID 84 (I): H 8.719 8.719 8.692 0.027 RESID 85 (D): N 124.650 124.650 123.409 1.241 RESID 85 (D): HA 5.004 5.004 5.051 -0.047 RESID 85 (D): C 175.302 175.302 174.443 0.859 RESID 85 (D): CA 52.481 52.481 52.268 0.213 RESID 85 (D): CB 45.469 45.469 44.463 1.006 RESID 85 (D): H 8.826 8.826 8.862 -0.036 RESID 86 (H): N 121.936 121.936 119.377 2.559 RESID 86 (H): HA 4.703 4.703 5.150 -0.447 RESID 86 (H): C 175.216 175.216 175.034 0.182 RESID 86 (H): CA 57.944 57.944 56.998 0.946 RESID 86 (H): CB 31.480 31.480 31.149 0.331 RESID 86 (H): H 8.909 8.909 8.828 0.081 RESID 87 (T): N 116.612 116.612 117.165 -0.553 RESID 87 (T): HA 4.688 4.688 4.488 0.200 RESID 87 (T): CA 61.030 61.030 60.597 0.433 RESID 87 (T): CB 69.903 69.903 70.498 -0.595 RESID 87 (T): H 8.521 8.521 9.064 -0.543 RESID 88 (F): N 123.233 123.233 123.662 -0.429 RESID 88 (F): HA 5.294 5.294 4.879 0.415 RESID 88 (F): C 176.452 176.452 173.529 2.923 RESID 88 (F): CA 55.933 55.933 56.779 -0.846 RESID 88 (F): CB 41.113 41.113 41.063 0.050 RESID 88 (F): H 8.145 8.145 8.437 -0.292 RESID 89 (Y): N 122.872 122.872 127.965 -5.093 RESID 89 (Y): HA 4.074 4.074 4.324 -0.251 RESID 89 (Y): C 173.089 173.089 174.258 -1.169 RESID 89 (Y): CA 57.529 57.529 57.204 0.325 RESID 89 (Y): CB 39.808 39.808 38.866 0.942 RESID 89 (Y): H 8.242 8.242 7.663 0.579 RESID 90 (R): N 128.867 128.867 128.926 -0.059 RESID 90 (R): HA 4.429 4.429 4.301 0.128 RESID 90 (R): CA 51.568 51.568 51.576 -0.008 RESID 90 (R): CB 30.994 30.994 29.068 1.926 RESID 90 (R): H 7.018 7.018 8.066 -1.048 RESID 91 (P): HA 4.190 4.190 4.133 0.057 RESID 91 (P): C 176.284 176.284 175.958 0.326 RESID 91 (P): CA 62.489 62.489 62.464 0.025 RESID 91 (P): CB 33.047 33.047 31.879 1.168 RESID 92 (K): N 119.987 119.987 123.137 -3.150 RESID 92 (K): HA 4.682 4.682 4.441 0.241 RESID 92 (K): CA 54.687 54.687 55.494 -0.807 RESID 92 (K): CB 35.059 35.059 33.752 1.307 RESID 92 (K): H 8.672 8.672 8.464 0.208 RESID 93 (R): HA 4.174 4.174 4.156 0.018 RESID 93 (R): C 178.848 178.848 178.042 0.806 RESID 93 (R): CA 59.192 59.192 58.586 0.606 RESID 93 (R): CB 29.796 29.796 29.645 0.151 RESID 94 (S): N 112.252 112.252 115.274 -3.022 RESID 94 (S): HA 4.266 4.266 4.279 -0.013 RESID 94 (S): C 175.827 175.827 175.131 0.696 RESID 94 (S): CA 60.087 60.087 60.324 -0.237 RESID 94 (S): CB 62.266 62.266 62.759 -0.493 RESID 94 (S): H 8.353 8.353 8.454 -0.101 RESID 95 (L): N 122.261 122.261 119.319 2.942 RESID 95 (L): HA 4.665 4.665 4.524 0.141 RESID 95 (L): C 175.444 175.444 176.513 -1.069 RESID 95 (L): CA 54.104 54.104 53.368 0.736 RESID 95 (L): CB 41.912 41.912 41.377 0.535 RESID 95 (L): H 7.229 7.229 7.363 -0.134 RESID 96 (Q): N 118.873 118.873 120.798 -1.925 RESID 96 (Q): HA 4.093 4.093 3.894 0.199 RESID 96 (Q): C 177.668 177.668 177.506 0.162 RESID 96 (Q): CA 60.710 60.710 58.935 1.775 RESID 96 (Q): CB 28.981 28.981 28.515 0.466 RESID 96 (Q): H 7.390 7.390 7.676 -0.286 RESID 97 (K): N 116.416 116.416 118.858 -2.442 RESID 97 (K): HA 4.117 4.117 4.013 0.104 RESID 97 (K): C 179.237 179.237 179.071 0.166 RESID 97 (K): CA 59.393 59.393 58.347 1.046 RESID 97 (K): CB 31.516 31.516 31.458 0.058 RESID 97 (K): H 8.595 8.595 8.411 0.184 RESID 98 (Y): N 123.922 123.922 121.887 2.035 RESID 98 (Y): HA 4.137 4.137 4.145 -0.008 RESID 98 (Y): C 177.309 177.309 177.665 -0.356 RESID 98 (Y): CA 62.229 62.229 61.768 0.461 RESID 98 (Y): CB 37.290 37.290 38.317 -1.027 RESID 98 (Y): H 7.558 7.558 7.486 0.072 RESID 99 (Y): N 118.047 118.047 117.749 0.298 RESID 99 (Y): HA 5.108 5.108 3.917 1.191 RESID 99 (Y): CA 57.898 57.898 58.722 -0.824 RESID 99 (Y): CB 37.222 37.222 37.571 -0.349 RESID 99 (Y): H 8.624 8.624 7.455 1.169 RESID 100 (E): N 118.804 118.804 118.627 0.177 RESID 100 (E): HA 4.066 4.066 3.958 0.108 RESID 100 (E): C 178.595 178.595 178.336 0.259 RESID 100 (E): CA 59.485 59.485 59.318 0.168 RESID 100 (E): CB 29.795 29.795 29.090 0.705 RESID 100 (E): H 8.348 8.348 8.922 -0.574 RESID 101 (A): N 123.315 123.315 122.286 1.029 RESID 101 (A): HA 4.295 4.295 4.104 0.191 RESID 101 (A): C 181.438 181.438 179.834 1.604 RESID 101 (A): CA 54.858 54.858 54.870 -0.012 RESID 101 (A): CB 18.677 18.677 18.264 0.413 RESID 101 (A): H 7.963 7.963 7.712 0.251 RESID 102 (V): N 120.092 120.092 118.372 1.720 RESID 102 (V): HA 3.777 3.777 3.598 0.179 RESID 102 (V): C 176.958 176.958 178.002 -1.044 RESID 102 (V): CA 67.405 67.405 65.989 1.416 RESID 102 (V): CB 31.836 31.836 31.062 0.774 RESID 102 (V): H 8.321 8.321 7.570 0.751 RESID 103 (K): N 120.226 120.226 118.689 1.537 RESID 103 (K): HA 3.926 3.926 4.025 -0.099 RESID 103 (K): C 178.354 178.354 178.648 -0.294 RESID 103 (K): CA 59.683 59.683 59.361 0.322 RESID 103 (K): CB 32.176 32.176 31.796 0.380 RESID 103 (K): H 8.266 8.266 8.022 0.244 RESID 104 (E): N 116.521 116.521 120.513 -3.992 RESID 104 (E): HA 3.961 3.961 3.973 -0.012 RESID 104 (E): C 178.628 178.628 179.071 -0.443 RESID 104 (E): CA 59.110 59.110 59.632 -0.522 RESID 104 (E): CB 29.725 29.725 28.865 0.860 RESID 104 (E): H 8.027 8.027 8.243 -0.216 RESID 105 (E): N 118.569 118.569 118.961 -0.392 RESID 105 (E): HA 3.900 3.900 4.119 -0.219 RESID 105 (E): C 178.399 178.399 179.304 -0.905 RESID 105 (E): CA 58.265 58.265 58.754 -0.489 RESID 105 (E): CB 29.773 29.773 29.310 0.463 RESID 105 (E): H 7.225 7.225 7.705 -0.480 RESID 106 (L): N 116.938 116.938 119.793 -2.855 RESID 106 (L): HA 4.033 4.033 3.929 0.104 RESID 106 (L): C 179.770 179.770 178.995 0.775 RESID 106 (L): CA 56.925 56.925 58.096 -1.171 RESID 106 (L): CB 40.285 40.285 41.539 -1.254 RESID 106 (L): H 8.273 8.273 7.389 0.884 RESID 107 (D): N 119.855 119.855 119.141 0.714 RESID 107 (D): HA 4.548 4.548 4.301 0.247 RESID 107 (D): C 177.891 177.891 178.580 -0.689 RESID 107 (D): CA 55.933 55.933 57.638 -1.705 RESID 107 (D): CB 40.714 40.714 40.868 -0.154 RESID 107 (D): H 8.286 8.286 8.780 -0.494 RESID 108 (R): N 118.853 118.853 115.734 3.119 RESID 108 (R): HA 4.081 4.081 4.177 -0.096 RESID 108 (R): C 177.325 177.325 177.511 -0.186 RESID 108 (R): CA 58.009 58.009 56.985 1.024 RESID 108 (R): CB 30.404 30.404 29.367 1.037 RESID 108 (R): H 7.406 7.406 7.723 -0.317 RESID 109 (D): N 119.636 119.636 118.507 1.129 RESID 109 (D): HA 4.535 4.535 4.546 -0.011 RESID 109 (D): C 176.758 176.758 177.442 -0.684 RESID 109 (D): CA 55.238 55.238 55.960 -0.722 RESID 109 (D): CB 40.745 40.745 42.047 -1.302 RESID 109 (D): H 7.853 7.853 7.539 0.314 RESID 110 (I): N 119.905 119.905 119.360 0.545 RESID 110 (I): HA 4.104 4.104 4.016 0.088 RESID 110 (I): C 176.642 176.642 176.954 -0.312 RESID 110 (I): CA 61.776 61.776 63.419 -1.643 RESID 110 (I): CB 38.454 38.454 39.054 -0.600 RESID 110 (I): H 7.623 7.623 8.094 -0.471 RESID 111 (V): N 122.938 122.938 119.695 3.243 RESID 111 (V): HA 4.078 4.078 4.007 0.071 RESID 111 (V): C 176.668 176.668 176.126 0.542 RESID 111 (V): CA 63.037 63.037 62.285 0.752 RESID 111 (V): CB 32.482 32.482 32.858 -0.376 RESID 111 (V): H 8.043 8.043 7.958 0.085 RESID 112 (S): N 118.345 118.345 122.837 -4.492 RESID 112 (S): HA 4.417 4.417 4.333 0.084 RESID 112 (S): C 174.925 174.925 174.507 0.418 RESID 112 (S): CA 58.848 58.848 60.425 -1.577 RESID 112 (S): CB 63.551 63.551 63.511 0.040 RESID 112 (S): H 8.210 8.210 8.599 -0.389 RESID 113 (K): N 122.729 122.729 120.612 2.117 RESID 113 (K): HA 4.318 4.318 4.378 -0.060 RESID 113 (K): CA 56.596 56.596 55.579 1.017 RESID 113 (K): CB 32.846 32.846 33.310 -0.464 RESID 113 (K): H 8.295 8.295 7.679 0.616 RESID 114 (N): N 119.243 119.243 122.861 -3.618 RESID 114 (N): HA 4.678 4.678 4.664 0.014 RESID 114 (N): CA 53.483 53.483 53.272 0.211 RESID 114 (N): CB 38.858 38.858 39.776 -0.918 RESID 114 (N): H 8.372 8.372 8.468 -0.096 RESID 115 (N): N 119.155 119.155 122.964 -3.809 RESID 115 (N): HA 4.682 4.682 4.753 -0.071 RESID 115 (N): C 174.877 174.877 173.989 0.888 RESID 115 (N): CA 53.483 53.483 52.733 0.750 RESID 115 (N): CB 38.858 38.858 39.318 -0.460 RESID 115 (N): H 8.372 8.372 8.609 -0.237 RESID 116 (A): N 123.743 123.743 128.731 -4.988 RESID 116 (A): HA 4.329 4.329 4.499 -0.170 RESID 116 (A): C 177.574 177.574 177.027 0.547 RESID 116 (A): CA 52.693 52.693 51.487 1.206 RESID 116 (A): CB 19.347 19.347 19.634 -0.286 RESID 116 (A): H 8.116 8.116 8.410 -0.294 RESID 117 (E): N 120.161 120.161 124.100 -3.939 RESID 117 (E): HA 4.273 4.273 4.468 -0.195 RESID 117 (E): C 175.557 175.557 175.265 0.292 RESID 117 (E): CA 56.659 56.659 55.931 0.729 RESID 117 (E): CB 30.154 30.154 29.017 1.137 RESID 117 (E): H 8.220 8.220 8.643 -0.423 N HA C CA CB H RESID 3 (M): -1.890 -0.314 1.139 1.445 2.059 -0.331 RESID 4 (G): -1.203 ----- -0.252 -0.397 ----- -0.156 RESID 5 (N): 0.476 0.106 -0.204 -0.658 0.451 -0.157 RESID 6 (E): 3.834 -0.062 0.890 1.258 1.031 0.299 RESID 7 (Y): -1.768 0.131 -0.053 -0.309 1.082 0.917 RESID 8 (K): -3.248 -0.141 -0.558 -0.503 0.397 -0.255 RESID 9 (D): 0.460 0.021 1.053 0.338 0.560 -0.327 RESID 10 (N): 1.055 -0.133 ----- -0.240 0.600 -0.040 RESID 11 (A): ----- 0.085 ----- 0.425 -0.471 ----- RESID 12 (Y): 0.802 0.101 2.275 -1.046 2.104 0.296 RESID 13 (I): -3.591 0.117 -0.098 0.753 -0.923 0.016 RESID 14 (Y): -3.849 -0.188 -0.693 -1.230 0.077 0.148 RESID 15 (I): 0.663 -0.530 -0.561 -0.140 0.476 -0.024 RESID 16 (G): 0.941 ----- 0.250 0.351 ----- 0.660 RESID 17 (N): -0.899 0.289 0.770 -0.363 -0.294 0.364 RESID 18 (L): -3.872 -0.303 1.614 -0.636 -0.535 0.144 RESID 19 (N): 4.357 -0.221 1.322 1.374 -1.550 0.269 RESID 20 (R): 7.949 -0.188 -1.557 0.107 -0.568 0.254 RESID 21 (E): 0.470 0.135 0.744 -0.349 1.639 0.810 RESID 22 (L): -6.452 0.290 1.494 0.240 1.004 -0.140 RESID 23 (T): -3.047 -0.261 -0.412 0.228 1.263 0.952 RESID 24 (E): -2.842 -0.481 0.296 2.573 -1.925 0.854 RESID 25 (G): -1.251 ----- -0.323 0.950 ----- -0.121 RESID 26 (D): 0.169 0.032 -0.006 0.513 0.857 0.401 RESID 27 (I): -1.907 -0.217 0.154 0.678 -0.281 0.449 RESID 28 (L): -1.701 -0.084 0.789 0.087 0.573 -0.054 RESID 29 (T): 8.076 0.011 -1.132 0.497 -0.232 0.648 RESID 30 (V): 0.276 -0.096 2.361 0.835 1.798 -0.022 RESID 31 (F): -6.567 -0.745 1.503 1.433 -0.960 -0.146 RESID 32 (S): 2.549 0.787 -3.881 1.788 1.306 -0.464 RESID 33 (E): -0.776 -1.757 -2.738 1.613 -1.447 -0.454 RESID 34 (Y): -10.203 -0.455 -1.382 0.866 1.085 -1.255 RESID 35 (G): -2.875 ----- -1.874 0.014 ----- -0.327 RESID 36 (V): -1.397 -0.057 ----- 0.701 1.129 0.149 RESID 37 (P): ----- 0.220 ----- -1.320 -0.182 ----- RESID 38 (V): -6.193 0.642 ----- -3.495 -0.089 0.569 RESID 39 (D): 0.518 -0.222 0.642 2.019 -0.806 -0.353 RESID 40 (V): -1.371 0.017 -3.397 0.519 -0.186 -0.802 RESID 41 (I): 0.063 0.092 2.215 2.321 1.908 -0.161 RESID 42 (L): 1.125 -0.268 -0.750 0.212 -0.091 -0.730 RESID 43 (S): 1.022 -0.669 0.829 1.721 -0.487 -0.535 RESID 44 (R): 2.468 -0.194 -0.098 0.513 0.906 0.404 RESID 45 (D): 2.194 -0.295 0.454 0.547 0.620 0.048 RESID 46 (E): 0.635 -0.218 -1.449 0.504 -0.230 0.231 RESID 47 (N): -1.383 0.138 -0.274 0.350 0.164 0.052 RESID 48 (T): -5.259 -0.018 1.164 -0.458 1.386 -0.277 RESID 49 (G): 1.149 ----- -0.345 -0.208 ----- 0.908 RESID 50 (E): 3.136 -0.315 0.588 2.265 -0.026 0.053 RESID 51 (S): -2.282 -0.209 1.539 -0.715 1.206 -0.053 RESID 52 (Q): -0.210 0.184 0.362 -1.050 0.479 0.302 RESID 53 (G): -1.378 ----- -0.708 1.623 ----- 0.797 RESID 54 (F): -6.463 0.097 -1.787 -0.361 -2.362 -0.341 RESID 55 (A): 1.797 0.253 -1.396 -1.600 3.218 0.163 RESID 56 (Y): -1.346 0.108 1.300 -1.115 -0.374 0.047 RESID 57 (L): 2.114 -0.599 -2.088 1.089 0.455 -0.664 RESID 58 (K): 4.906 -0.139 0.650 -0.469 0.323 -0.849 RESID 59 (Y): 0.200 0.553 ----- 0.243 1.685 0.924 RESID 60 (E): -0.765 0.011 -0.392 0.948 1.237 1.124 RESID 61 (D): -0.272 0.106 -0.539 -3.132 1.618 -0.205 RESID 62 (Q): -0.635 0.039 1.122 0.342 -0.945 0.040 RESID 63 (R): 2.373 -0.486 0.350 0.429 ----- -0.025 RESID 64 (S): 0.518 -0.497 -0.276 2.660 ----- 0.332 RESID 65 (T): -8.505 -0.201 -1.020 -0.880 -0.126 0.134 RESID 66 (I): 1.436 -0.264 -0.702 -0.787 0.558 -0.818 RESID 67 (L): -5.950 0.007 1.029 -0.371 0.471 -0.542 RESID 68 (A): 0.143 -0.007 -0.714 0.903 0.951 -0.015 RESID 69 (V): 1.000 -0.528 1.627 1.216 0.339 0.352 RESID 70 (D): 1.235 -0.569 1.173 2.181 -1.981 0.451 RESID 71 (N): -5.140 0.225 0.557 1.140 1.937 -0.600 RESID 72 (L): -0.666 0.238 1.866 -0.090 0.010 0.730 RESID 73 (N): 1.425 -0.406 0.409 2.692 0.949 -0.566 RESID 74 (G): 4.262 ----- -1.231 0.703 ----- 0.694 RESID 75 (F): 0.309 -0.116 0.192 0.888 1.398 0.290 RESID 76 (K): -1.244 0.209 -0.416 0.285 0.967 -0.424 RESID 77 (I): -7.844 0.145 1.875 -0.333 1.433 -1.020 RESID 78 (G): 3.207 ----- 0.967 2.170 ----- 1.241 RESID 79 (G): -0.404 ----- -0.337 0.008 ----- 0.414 RESID 80 (R): 0.053 -0.092 1.193 0.958 0.543 -0.044 RESID 81 (A): 3.357 -1.116 0.088 0.513 -1.845 0.360 RESID 82 (L): 7.207 -0.393 1.341 2.234 0.389 0.689 RESID 83 (K): 1.728 0.240 -0.044 0.396 0.890 -0.986 RESID 84 (I): -2.631 0.196 -0.946 -1.637 -0.202 0.027 RESID 85 (D): 1.241 -0.047 0.859 0.213 1.006 -0.036 RESID 86 (H): 2.559 -0.447 0.182 0.946 0.331 0.081 RESID 87 (T): -0.553 0.200 ----- 0.433 -0.595 -0.543 RESID 88 (F): -0.429 0.415 2.923 -0.846 0.050 -0.292 RESID 89 (Y): -5.093 -0.251 -1.169 0.325 0.942 0.579 RESID 90 (R): -0.059 0.128 ----- -0.008 1.926 -1.048 RESID 91 (P): ----- 0.057 0.326 0.025 1.168 ----- RESID 92 (K): -3.150 0.241 ----- -0.807 1.307 0.208 RESID 93 (R): ----- 0.018 0.806 0.606 0.151 ----- RESID 94 (S): -3.022 -0.013 0.696 -0.237 -0.493 -0.101 RESID 95 (L): 2.942 0.141 -1.069 0.736 0.535 -0.134 RESID 96 (Q): -1.925 0.199 0.162 1.775 0.466 -0.286 RESID 97 (K): -2.442 0.104 0.166 1.046 0.058 0.184 RESID 98 (Y): 2.035 -0.008 -0.356 0.461 -1.027 0.072 RESID 99 (Y): 0.298 1.191 ----- -0.824 -0.349 1.169 RESID 100 (E): 0.177 0.108 0.259 0.168 0.705 -0.574 RESID 101 (A): 1.029 0.191 1.604 -0.012 0.413 0.251 RESID 102 (V): 1.720 0.179 -1.044 1.416 0.774 0.751 RESID 103 (K): 1.537 -0.099 -0.294 0.322 0.380 0.244 RESID 104 (E): -3.992 -0.012 -0.443 -0.522 0.860 -0.216 RESID 105 (E): -0.392 -0.219 -0.905 -0.489 0.463 -0.480 RESID 106 (L): -2.855 0.104 0.775 -1.171 -1.254 0.884 RESID 107 (D): 0.714 0.247 -0.689 -1.705 -0.154 -0.494 RESID 108 (R): 3.119 -0.096 -0.186 1.024 1.037 -0.317 RESID 109 (D): 1.129 -0.011 -0.684 -0.722 -1.302 0.314 RESID 110 (I): 0.545 0.088 -0.312 -1.643 -0.600 -0.471 RESID 111 (V): 3.243 0.071 0.542 0.752 -0.376 0.085 RESID 112 (S): -4.492 0.084 0.418 -1.577 0.040 -0.389 RESID 113 (K): 2.117 -0.060 ----- 1.017 -0.464 0.616 RESID 114 (N): -3.618 0.014 ----- 0.211 -0.918 -0.096 RESID 115 (N): -3.809 -0.071 0.888 0.750 -0.460 -0.237 RESID 116 (A): -4.988 -0.170 0.547 1.206 -0.286 -0.294 RESID 117 (E): -3.939 -0.195 0.292 0.729 1.137 -0.423 DATA CS_STAT_INFO N RMS: 3.249 ppm Count: 111 Average Difference: 0.522 +/- 3.222 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 125 Average Difference: 0.037 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.165 ppm Count: 104 Average Difference: -0.106 +/- 1.166 ppm DATA CS_STAT_INFO CA RMS: 1.134 ppm Count: 116 Average Difference: -0.293 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.052 ppm Count: 105 Average Difference: -0.283 +/- 1.019 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 111 Average Difference: -0.034 +/- 0.515 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 3.867 0.473 RESID 2 (A): C 177.830 177.830 176.177 1.653 RESID 2 (A): CA 52.693 52.693 52.971 -0.278 RESID 2 (A): CB 19.359 19.359 18.373 0.986 RESID 3 (M): N 119.580 119.580 122.455 -2.875 RESID 3 (M): HA 4.482 4.482 4.644 -0.162 RESID 3 (M): C 176.714 176.714 177.594 -0.880 RESID 3 (M): CA 55.590 55.590 55.508 0.082 RESID 3 (M): CB 32.922 32.922 33.641 -0.719 RESID 3 (M): H 8.451 8.451 8.285 0.166 RESID 4 (G): N 109.951 109.951 107.027 2.924 RESID 4 (G): C 174.082 174.082 173.703 0.379 RESID 4 (G): CA 45.466 45.466 44.947 0.519 RESID 4 (G): H 8.400 8.400 8.685 -0.285 RESID 5 (N): N 118.667 118.667 117.609 1.058 RESID 5 (N): HA 4.684 4.684 4.531 0.153 RESID 5 (N): C 175.489 175.489 176.097 -0.608 RESID 5 (N): CA 53.501 53.501 54.804 -1.304 RESID 5 (N): CB 38.966 38.966 38.428 0.538 RESID 5 (N): H 8.378 8.378 8.367 0.011 RESID 6 (E): N 120.908 120.908 116.941 3.967 RESID 6 (E): HA 4.166 4.166 4.152 0.014 RESID 6 (E): C 176.336 176.336 175.904 0.432 RESID 6 (E): CA 57.269 57.269 56.714 0.555 RESID 6 (E): CB 29.736 29.736 29.927 -0.191 RESID 6 (E): H 8.620 8.620 8.376 0.244 RESID 7 (Y): N 120.339 120.339 119.285 1.054 RESID 7 (Y): HA 4.500 4.500 4.576 -0.076 RESID 7 (Y): C 175.808 175.808 174.936 0.872 RESID 7 (Y): CA 58.151 58.151 57.111 1.040 RESID 7 (Y): CB 38.194 38.194 38.535 -0.341 RESID 7 (Y): H 8.045 8.045 7.607 0.438 RESID 8 (K): N 121.700 121.700 123.237 -1.537 RESID 8 (K): HA 4.150 4.150 4.255 -0.105 RESID 8 (K): C 175.868 175.868 176.242 -0.374 RESID 8 (K): CA 56.562 56.562 56.255 0.307 RESID 8 (K): CB 33.158 33.158 33.014 0.145 RESID 8 (K): H 7.829 7.829 8.371 -0.542 RESID 9 (D): N 119.811 119.811 120.456 -0.645 RESID 9 (D): HA 4.638 4.638 4.528 0.110 RESID 9 (D): C 175.972 175.972 175.404 0.568 RESID 9 (D): CA 54.624 54.624 54.690 -0.066 RESID 9 (D): CB 41.539 41.539 41.130 0.409 RESID 9 (D): H 8.137 8.137 8.499 -0.362 RESID 10 (N): N 119.794 119.794 118.919 0.875 RESID 10 (N): HA 4.972 4.972 4.745 0.227 RESID 10 (N): CA 52.845 52.845 53.068 -0.223 RESID 10 (N): CB 38.759 38.759 38.772 -0.013 RESID 10 (N): H 8.292 8.292 8.367 -0.075 RESID 11 (A): HA 4.603 4.603 4.504 0.099 RESID 11 (A): CA 53.249 53.249 52.657 0.592 RESID 11 (A): CB 19.188 19.188 19.601 -0.413 RESID 12 (Y): N 118.889 118.889 118.410 0.479 RESID 12 (Y): HA 5.144 5.144 5.200 -0.056 RESID 12 (Y): C 177.773 177.773 175.755 2.018 RESID 12 (Y): CA 57.183 57.183 58.262 -1.079 RESID 12 (Y): CB 42.582 42.582 39.820 2.762 RESID 12 (Y): H 8.057 8.057 7.701 0.356 RESID 13 (I): N 112.765 112.765 118.176 -5.411 RESID 13 (I): HA 5.154 5.154 4.980 0.174 RESID 13 (I): C 174.312 174.312 174.845 -0.533 RESID 13 (I): CA 60.036 60.036 59.163 0.873 RESID 13 (I): CB 39.896 39.896 40.331 -0.435 RESID 13 (I): H 9.310 9.310 9.355 -0.045 RESID 14 (Y): N 124.417 124.417 128.612 -4.195 RESID 14 (Y): HA 4.707 4.707 5.023 -0.316 RESID 14 (Y): C 173.058 173.058 173.883 -0.825 RESID 14 (Y): CA 56.212 56.212 57.645 -1.433 RESID 14 (Y): CB 40.219 40.219 39.401 0.818 RESID 14 (Y): H 9.252 9.252 8.996 0.256 RESID 15 (I): N 127.660 127.660 128.333 -0.673 RESID 15 (I): HA 4.265 4.265 4.951 -0.686 RESID 15 (I): C 173.705 173.705 174.567 -0.862 RESID 15 (I): CA 59.486 59.486 59.581 -0.095 RESID 15 (I): CB 40.002 40.002 39.383 0.619 RESID 15 (I): H 8.558 8.558 8.743 -0.185 RESID 16 (G): N 112.792 112.792 112.327 0.465 RESID 16 (G): C 173.110 173.110 172.996 0.114 RESID 16 (G): CA 43.249 43.249 43.169 0.080 RESID 16 (G): H 9.516 9.516 8.910 0.606 RESID 17 (N): N 115.139 115.139 117.028 -1.889 RESID 17 (N): HA 4.396 4.396 4.182 0.214 RESID 17 (N): C 174.854 174.854 173.982 0.872 RESID 17 (N): CA 53.236 53.236 53.706 -0.470 RESID 17 (N): CB 37.933 37.933 37.660 0.273 RESID 17 (N): H 8.511 8.511 8.256 0.255 RESID 18 (L): N 114.660 114.660 118.646 -3.986 RESID 18 (L): HA 4.036 4.036 4.373 -0.337 RESID 18 (L): C 178.161 178.161 175.900 2.261 RESID 18 (L): CA 53.884 53.884 54.275 -0.391 RESID 18 (L): CB 42.562 42.562 43.385 -0.823 RESID 18 (L): H 7.839 7.839 7.791 0.048 RESID 19 (N): N 122.707 122.707 118.245 4.462 RESID 19 (N): HA 4.363 4.363 4.562 -0.199 RESID 19 (N): C 178.037 178.037 176.821 1.216 RESID 19 (N): CA 54.604 54.604 53.368 1.236 RESID 19 (N): CB 38.812 38.812 39.815 -1.003 RESID 19 (N): H 8.779 8.779 8.430 0.349 RESID 20 (R): N 128.724 128.724 122.691 6.033 RESID 20 (R): HA 3.853 3.853 3.979 -0.126 RESID 20 (R): C 175.612 175.612 176.515 -0.903 RESID 20 (R): CA 58.774 58.774 58.503 0.271 RESID 20 (R): CB 29.684 29.684 30.134 -0.449 RESID 20 (R): H 8.954 8.954 8.752 0.202 RESID 21 (E): N 117.609 117.609 114.641 2.968 RESID 21 (E): HA 4.273 4.273 4.207 0.066 RESID 21 (E): C 177.285 177.285 176.260 1.025 RESID 21 (E): CA 56.782 56.782 55.978 0.804 RESID 21 (E): CB 30.498 30.498 28.952 1.546 RESID 21 (E): H 9.092 9.092 8.170 0.922 RESID 22 (L): N 116.169 116.169 123.116 -6.947 RESID 22 (L): HA 4.556 4.556 4.396 0.160 RESID 22 (L): C 178.328 178.328 176.397 1.931 RESID 22 (L): CA 55.656 55.656 54.701 0.955 RESID 22 (L): CB 42.226 42.226 41.553 0.673 RESID 22 (L): H 7.208 7.208 7.348 -0.140 RESID 23 (T): N 113.733 113.733 116.881 -3.148 RESID 23 (T): HA 4.349 4.349 4.606 -0.257 RESID 23 (T): C 175.225 175.225 175.368 -0.143 RESID 23 (T): CA 59.960 59.960 59.173 0.787 RESID 23 (T): CB 72.172 72.172 70.972 1.200 RESID 23 (T): H 8.732 8.732 8.118 0.614 RESID 24 (E): N 119.838 119.838 122.776 -2.938 RESID 24 (E): HA 3.657 3.657 4.002 -0.345 RESID 24 (E): C 178.983 178.983 178.783 0.200 RESID 24 (E): CA 63.571 63.571 60.615 2.956 RESID 24 (E): CB 27.346 27.346 29.262 -1.916 RESID 24 (E): H 9.761 9.761 9.012 0.749 RESID 25 (G): N 104.462 104.462 105.868 -1.406 RESID 25 (G): C 175.139 175.139 175.649 -0.510 RESID 25 (G): CA 47.605 47.605 46.564 1.041 RESID 25 (G): H 8.486 8.486 7.931 0.555 RESID 26 (D): N 123.296 123.296 122.644 0.652 RESID 26 (D): HA 4.570 4.570 4.483 0.087 RESID 26 (D): C 178.135 178.135 178.282 -0.147 RESID 26 (D): CA 57.812 57.812 56.783 1.029 RESID 26 (D): CB 41.885 41.885 41.124 0.760 RESID 26 (D): H 7.960 7.960 7.630 0.330 RESID 27 (I): N 118.853 118.853 120.720 -1.867 RESID 27 (I): HA 3.607 3.607 3.716 -0.109 RESID 27 (I): C 178.424 178.424 178.019 0.405 RESID 27 (I): CA 65.741 65.741 65.352 0.389 RESID 27 (I): CB 37.712 37.712 37.840 -0.128 RESID 27 (I): H 8.159 8.159 7.825 0.334 RESID 28 (L): N 118.549 118.549 120.030 -1.481 RESID 28 (L): HA 3.904 3.904 3.961 -0.057 RESID 28 (L): C 180.057 180.057 179.640 0.417 RESID 28 (L): CA 58.531 58.531 58.512 0.019 RESID 28 (L): CB 41.945 41.945 41.215 0.730 RESID 28 (L): H 8.414 8.414 8.367 0.047 RESID 29 (T): N 122.156 122.156 115.494 6.662 RESID 29 (T): HA 4.032 4.032 4.032 -0.000 RESID 29 (T): C 175.113 175.113 176.010 -0.897 RESID 29 (T): CA 66.754 66.754 66.373 0.381 RESID 29 (T): CB 68.490 68.490 68.690 -0.200 RESID 29 (T): H 8.715 8.715 7.881 0.834 RESID 30 (V): N 116.487 116.487 120.194 -3.707 RESID 30 (V): HA 3.831 3.831 3.841 -0.010 RESID 30 (V): C 179.968 179.968 177.856 2.112 RESID 30 (V): CA 65.515 65.515 66.095 -0.580 RESID 30 (V): CB 33.044 33.044 32.155 0.889 RESID 30 (V): H 7.713 7.713 7.589 0.124 RESID 31 (F): N 113.658 113.658 119.071 -5.413 RESID 31 (F): HA 3.867 3.867 4.666 -0.799 RESID 31 (F): C 179.577 179.577 178.422 1.155 RESID 31 (F): CA 62.403 62.403 60.013 2.390 RESID 31 (F): CB 37.313 37.313 38.259 -0.946 RESID 31 (F): H 8.876 8.876 9.094 -0.218 RESID 32 (S): N 118.635 118.635 116.167 2.468 RESID 32 (S): HA 5.381 5.381 4.712 0.669 RESID 32 (S): C 172.662 172.662 176.367 -3.705 RESID 32 (S): CA 61.338 61.338 61.268 0.070 RESID 32 (S): CB 63.875 63.875 62.968 0.907 RESID 32 (S): H 8.106 8.106 8.467 -0.361 RESID 33 (E): N 121.234 121.234 121.329 -0.095 RESID 33 (E): HA 2.157 2.157 4.156 -1.999 RESID 33 (E): C 174.223 174.223 176.616 -2.393 RESID 33 (E): CA 59.640 59.640 57.474 2.166 RESID 33 (E): CB 27.831 27.831 29.640 -1.809 RESID 33 (E): H 6.964 6.964 7.689 -0.725 RESID 34 (Y): N 107.930 107.930 118.459 -10.529 RESID 34 (Y): HA 4.153 4.153 4.577 -0.424 RESID 34 (Y): C 173.208 173.208 174.572 -1.364 RESID 34 (Y): CA 57.329 57.329 57.377 -0.048 RESID 34 (Y): CB 38.878 38.878 38.563 0.315 RESID 34 (Y): H 6.229 6.229 7.621 -1.392 RESID 35 (G): N 103.542 103.542 104.658 -1.116 RESID 35 (G): C 170.379 170.379 172.224 -1.845 RESID 35 (G): CA 44.679 44.679 44.578 0.101 RESID 35 (G): H 7.257 7.257 7.364 -0.107 RESID 36 (V): N 120.446 120.446 121.322 -0.876 RESID 36 (V): HA 4.504 4.504 4.449 0.055 RESID 36 (V): CA 59.715 59.715 58.929 0.786 RESID 36 (V): CB 34.031 34.031 32.769 1.262 RESID 36 (V): H 8.438 8.438 8.493 -0.055 RESID 37 (P): HA 4.703 4.703 3.869 0.834 RESID 37 (P): CA 62.374 62.374 62.798 -0.424 RESID 37 (P): CB 32.071 32.071 31.870 0.201 RESID 38 (V): N 113.929 113.929 119.728 -5.799 RESID 38 (V): HA 4.482 4.482 4.093 0.389 RESID 38 (V): CA 60.454 60.454 63.370 -2.916 RESID 38 (V): CB 32.504 32.504 33.155 -0.651 RESID 38 (V): H 8.966 8.966 8.617 0.349 RESID 39 (D): N 118.213 118.213 118.883 -0.670 RESID 39 (D): HA 4.675 4.675 4.922 -0.247 RESID 39 (D): C 174.637 174.637 174.012 0.625 RESID 39 (D): CA 54.688 54.688 53.619 1.069 RESID 39 (D): CB 43.807 43.807 44.250 -0.443 RESID 39 (D): H 7.500 7.500 7.970 -0.470 RESID 40 (V): N 121.576 121.576 124.101 -2.525 RESID 40 (V): HA 4.991 4.991 4.893 0.098 RESID 40 (V): C 170.562 170.562 173.970 -3.408 RESID 40 (V): CA 60.358 60.358 60.045 0.313 RESID 40 (V): CB 34.219 34.219 33.967 0.252 RESID 40 (V): H 7.657 7.657 8.555 -0.898 RESID 41 (I): N 125.384 125.384 126.040 -0.656 RESID 41 (I): HA 4.818 4.818 4.694 0.124 RESID 41 (I): C 175.425 175.425 173.430 1.995 RESID 41 (I): CA 61.490 61.490 58.777 2.713 RESID 41 (I): CB 42.556 42.556 40.150 2.406 RESID 41 (I): H 8.901 8.901 9.145 -0.244 RESID 42 (L): N 128.888 128.888 128.266 0.622 RESID 42 (L): HA 4.461 4.461 4.624 -0.163 RESID 42 (L): C 174.934 174.934 175.480 -0.546 RESID 42 (L): CA 53.377 53.377 53.398 -0.021 RESID 42 (L): CB 43.539 43.539 42.507 1.032 RESID 42 (L): H 8.344 8.344 8.682 -0.338 RESID 43 (S): N 122.818 122.818 121.623 1.195 RESID 43 (S): HA 3.876 3.876 4.446 -0.570 RESID 43 (S): C 173.869 173.869 173.163 0.706 RESID 43 (S): CA 59.688 59.688 58.708 0.980 RESID 43 (S): CB 62.673 62.673 62.988 -0.315 RESID 43 (S): H 8.362 8.362 8.736 -0.374 RESID 44 (R): N 128.045 128.045 124.386 3.659 RESID 44 (R): HA 4.829 4.829 5.008 -0.179 RESID 44 (R): C 175.031 175.031 174.506 0.525 RESID 44 (R): CA 54.062 54.062 53.648 0.414 RESID 44 (R): CB 34.298 34.298 33.635 0.663 RESID 44 (R): H 8.079 8.079 7.794 0.285 RESID 45 (D): N 123.491 123.491 121.279 2.212 RESID 45 (D): HA 4.237 4.237 4.448 -0.211 RESID 45 (D): C 177.487 177.487 176.916 0.571 RESID 45 (D): CA 54.917 54.917 54.170 0.747 RESID 45 (D): CB 43.611 43.611 42.918 0.693 RESID 45 (D): H 8.663 8.663 8.487 0.176 RESID 46 (E): N 125.446 125.446 125.295 0.151 RESID 46 (E): HA 3.907 3.907 4.024 -0.117 RESID 46 (E): C 175.655 175.655 176.163 -0.508 RESID 46 (E): CA 58.873 58.873 58.123 0.750 RESID 46 (E): CB 29.654 29.654 29.651 0.003 RESID 46 (E): H 9.007 9.007 8.873 0.134 RESID 47 (N): N 115.343 115.343 116.071 -0.728 RESID 47 (N): HA 4.884 4.884 4.756 0.128 RESID 47 (N): C 176.665 176.665 176.487 0.178 RESID 47 (N): CA 54.939 54.939 54.782 0.157 RESID 47 (N): CB 40.230 40.230 39.645 0.585 RESID 47 (N): H 8.947 8.947 8.368 0.579 RESID 48 (T): N 107.604 107.604 112.751 -5.147 RESID 48 (T): HA 4.468 4.468 4.454 0.014 RESID 48 (T): C 176.465 176.465 175.548 0.917 RESID 48 (T): CA 61.555 61.555 62.354 -0.799 RESID 48 (T): CB 71.342 71.342 70.105 1.237 RESID 48 (T): H 8.450 8.450 8.782 -0.332 RESID 49 (G): N 111.809 111.809 110.227 1.582 RESID 49 (G): C 173.193 173.193 173.242 -0.049 RESID 49 (G): CA 45.723 45.723 45.592 0.131 RESID 49 (G): H 8.632 8.632 7.683 0.950 RESID 50 (E): N 120.089 120.089 118.850 1.239 RESID 50 (E): HA 4.133 4.133 4.205 -0.072 RESID 50 (E): C 176.586 176.586 176.618 -0.032 RESID 50 (E): CA 56.532 56.532 55.611 0.921 RESID 50 (E): CB 31.084 31.084 29.334 1.750 RESID 50 (E): H 7.825 7.825 8.002 -0.177 RESID 51 (S): N 115.686 115.686 122.035 -6.349 RESID 51 (S): HA 4.273 4.273 4.194 0.079 RESID 51 (S): C 176.516 176.516 175.274 1.242 RESID 51 (S): CA 58.415 58.415 59.569 -1.153 RESID 51 (S): CB 64.668 64.668 63.259 1.409 RESID 51 (S): H 8.871 8.871 8.706 0.165 RESID 52 (Q): N 123.284 123.284 124.898 -1.614 RESID 52 (Q): HA 4.491 4.491 4.362 0.129 RESID 52 (Q): C 177.471 177.471 177.244 0.227 RESID 52 (Q): CA 55.147 55.147 55.930 -0.783 RESID 52 (Q): CB 29.880 29.880 29.402 0.478 RESID 52 (Q): H 9.103 9.103 8.862 0.241 RESID 53 (G): N 105.865 105.865 107.705 -1.840 RESID 53 (G): C 172.010 172.010 172.555 -0.545 RESID 53 (G): CA 46.645 46.645 45.047 1.599 RESID 53 (G): H 8.888 8.888 7.965 0.923 RESID 54 (F): N 112.097 112.097 118.671 -6.574 RESID 54 (F): HA 5.346 5.346 5.356 -0.010 RESID 54 (F): C 171.548 171.548 173.402 -1.854 RESID 54 (F): CA 55.671 55.671 55.837 -0.166 RESID 54 (F): CB 40.680 40.680 42.995 -2.315 RESID 54 (F): H 6.879 6.879 7.130 -0.251 RESID 55 (A): N 122.332 122.332 120.517 1.815 RESID 55 (A): HA 5.123 5.123 4.925 0.198 RESID 55 (A): C 173.074 173.074 174.565 -1.491 RESID 55 (A): CA 49.529 49.529 50.998 -1.469 RESID 55 (A): CB 25.739 25.739 22.549 3.190 RESID 55 (A): H 9.051 9.051 8.919 0.132 RESID 56 (Y): N 115.022 115.022 116.530 -1.508 RESID 56 (Y): HA 5.674 5.674 5.813 -0.139 RESID 56 (Y): C 175.292 175.292 174.339 0.953 RESID 56 (Y): CA 55.581 55.581 56.418 -0.837 RESID 56 (Y): CB 42.347 42.347 42.840 -0.493 RESID 56 (Y): H 9.007 9.007 8.965 0.042 RESID 57 (L): N 122.695 122.695 121.621 1.074 RESID 57 (L): HA 4.759 4.759 5.610 -0.851 RESID 57 (L): C 172.173 172.173 174.212 -2.039 RESID 57 (L): CA 54.816 54.816 53.794 1.022 RESID 57 (L): CB 46.906 46.906 46.508 0.398 RESID 57 (L): H 8.648 8.648 9.140 -0.492 RESID 58 (K): N 125.954 125.954 118.755 7.199 RESID 58 (K): HA 4.465 4.465 4.891 -0.426 RESID 58 (K): C 174.900 174.900 174.711 0.189 RESID 58 (K): CA 54.623 54.623 54.926 -0.303 RESID 58 (K): CB 36.546 36.546 35.409 1.137 RESID 58 (K): H 7.948 7.948 8.741 -0.793 RESID 59 (Y): N 126.396 126.396 121.658 4.738 RESID 59 (Y): HA 5.100 5.100 4.721 0.379 RESID 59 (Y): CA 57.974 57.974 58.021 -0.047 RESID 59 (Y): CB 42.498 42.498 39.830 2.668 RESID 59 (Y): H 9.007 9.007 8.550 0.457 RESID 60 (E): N 120.848 120.848 120.413 0.435 RESID 60 (E): HA 3.873 3.873 4.061 -0.188 RESID 60 (E): C 175.081 175.081 176.389 -1.308 RESID 60 (E): CA 59.053 59.053 58.435 0.618 RESID 60 (E): CB 30.867 30.867 30.316 0.551 RESID 60 (E): H 8.973 8.973 8.910 0.063 RESID 61 (D): N 117.604 117.604 118.487 -0.883 RESID 61 (D): HA 4.866 4.866 4.756 0.110 RESID 61 (D): C 176.598 176.598 177.137 -0.539 RESID 61 (D): CA 51.112 51.112 53.484 -2.372 RESID 61 (D): CB 43.424 43.424 41.949 1.475 RESID 61 (D): H 8.017 8.017 8.318 -0.301 RESID 62 (Q): N 126.427 126.427 125.239 1.188 RESID 62 (Q): HA 4.270 4.270 4.127 0.143 RESID 62 (Q): C 178.514 178.514 177.801 0.713 RESID 62 (Q): CA 58.505 58.505 58.905 -0.400 RESID 62 (Q): CB 27.973 27.973 28.965 -0.992 RESID 62 (Q): H 9.007 9.007 8.970 0.037 RESID 63 (R): N 121.369 121.369 118.881 2.488 RESID 63 (R): HA 3.720 3.720 4.029 -0.309 RESID 63 (R): C 178.566 178.566 178.315 0.251 RESID 63 (R): CA 59.082 59.082 59.741 -0.659 RESID 63 (R): H 9.013 9.013 9.077 -0.064 RESID 64 (S): N 115.216 115.216 115.379 -0.163 RESID 64 (S): HA 3.746 3.746 4.229 -0.483 RESID 64 (S): C 175.695 175.695 175.675 0.020 RESID 64 (S): CA 63.651 63.651 61.844 1.807 RESID 64 (S): H 8.207 8.207 7.893 0.314 RESID 65 (T): N 111.402 111.402 120.406 -9.004 RESID 65 (T): HA 3.785 3.785 4.205 -0.420 RESID 65 (T): C 175.556 175.556 176.547 -0.991 RESID 65 (T): CA 66.178 66.178 67.034 -0.856 RESID 65 (T): CB 68.414 68.414 68.747 -0.333 RESID 65 (T): H 7.640 7.640 7.282 0.358 RESID 66 (I): N 122.905 122.905 121.687 1.218 RESID 66 (I): HA 3.702 3.702 3.990 -0.288 RESID 66 (I): C 177.292 177.292 178.244 -0.952 RESID 66 (I): CA 64.254 64.254 65.378 -1.124 RESID 66 (I): CB 38.399 38.399 37.762 0.637 RESID 66 (I): H 6.702 6.702 8.596 -1.894 RESID 67 (L): N 114.425 114.425 121.350 -6.925 RESID 67 (L): HA 3.730 3.730 4.081 -0.351 RESID 67 (L): C 179.641 179.641 177.939 1.702 RESID 67 (L): CA 57.587 57.587 57.516 0.071 RESID 67 (L): CB 41.682 41.682 41.579 0.103 RESID 67 (L): H 6.975 6.975 7.609 -0.634 RESID 68 (A): N 120.639 120.639 121.617 -0.978 RESID 68 (A): HA 3.435 3.435 3.355 0.080 RESID 68 (A): C 179.087 179.087 179.406 -0.319 RESID 68 (A): CA 55.736 55.736 55.016 0.720 RESID 68 (A): CB 19.013 19.013 18.116 0.896 RESID 68 (A): H 8.225 8.225 7.997 0.228 RESID 69 (V): N 118.866 118.866 117.440 1.426 RESID 69 (V): HA 3.239 3.239 3.658 -0.419 RESID 69 (V): C 178.798 178.798 177.317 1.481 RESID 69 (V): CA 67.025 67.025 65.972 1.053 RESID 69 (V): CB 31.837 31.837 31.946 -0.109 RESID 69 (V): H 8.162 8.162 7.992 0.170 RESID 70 (D): N 117.230 117.230 116.590 0.640 RESID 70 (D): HA 4.054 4.054 4.501 -0.447 RESID 70 (D): C 178.297 178.297 177.276 1.021 RESID 70 (D): CA 57.269 57.269 56.091 1.178 RESID 70 (D): CB 39.622 39.622 41.405 -1.783 RESID 70 (D): H 8.262 8.262 7.953 0.309 RESID 71 (N): N 111.214 111.214 116.664 -5.450 RESID 71 (N): HA 4.863 4.863 4.650 0.213 RESID 71 (N): C 176.614 176.614 176.708 -0.094 RESID 71 (N): CA 55.601 55.601 54.704 0.897 RESID 71 (N): CB 41.600 41.600 39.156 2.444 RESID 71 (N): H 7.541 7.541 7.813 -0.272 RESID 72 (L): N 116.127 116.127 117.977 -1.850 RESID 72 (L): HA 4.649 4.649 4.127 0.522 RESID 72 (L): C 177.465 177.465 176.083 1.382 RESID 72 (L): CA 54.351 54.351 55.154 -0.802 RESID 72 (L): CB 42.548 42.548 41.591 0.957 RESID 72 (L): H 8.323 8.323 7.902 0.421 RESID 73 (N): N 118.792 118.792 117.751 1.041 RESID 73 (N): HA 4.411 4.411 4.610 -0.199 RESID 73 (N): C 177.085 177.085 176.533 0.552 RESID 73 (N): CA 56.554 56.554 54.865 1.689 RESID 73 (N): CB 39.458 39.458 38.105 1.353 RESID 73 (N): H 6.965 6.965 7.545 -0.580 RESID 74 (G): N 115.779 115.779 114.268 1.511 RESID 74 (G): C 172.848 172.848 173.880 -1.032 RESID 74 (G): CA 45.758 45.758 44.995 0.763 RESID 74 (G): H 9.389 9.389 8.921 0.468 RESID 75 (F): N 123.194 123.194 122.681 0.513 RESID 75 (F): HA 4.287 4.287 4.420 -0.133 RESID 75 (F): C 174.778 174.778 174.369 0.409 RESID 75 (F): CA 58.873 58.873 58.181 0.692 RESID 75 (F): CB 41.602 41.602 40.420 1.182 RESID 75 (F): H 8.133 8.133 8.024 0.109 RESID 76 (K): N 127.364 127.364 128.841 -1.477 RESID 76 (K): HA 4.671 4.671 4.580 0.091 RESID 76 (K): C 175.286 175.286 175.605 -0.319 RESID 76 (K): CA 56.252 56.252 55.686 0.566 RESID 76 (K): CB 33.201 33.201 32.072 1.129 RESID 76 (K): H 7.596 7.596 7.990 -0.394 RESID 77 (I): N 120.094 120.094 127.995 -7.901 RESID 77 (I): HA 4.358 4.358 4.235 0.123 RESID 77 (I): C 177.519 177.519 175.708 1.811 RESID 77 (I): CA 60.503 60.503 61.008 -0.505 RESID 77 (I): CB 40.636 40.636 39.545 1.091 RESID 77 (I): H 8.004 8.004 8.994 -0.990 RESID 78 (G): N 119.932 119.932 116.273 3.659 RESID 78 (G): C 175.944 175.944 175.168 0.776 RESID 78 (G): CA 47.219 47.219 44.977 2.242 RESID 78 (G): H 10.183 10.183 9.017 1.166 RESID 79 (G): N 104.505 104.505 104.571 -0.066 RESID 79 (G): C 173.347 173.347 173.919 -0.572 RESID 79 (G): CA 45.092 45.092 44.923 0.169 RESID 79 (G): H 8.892 8.892 8.452 0.440 RESID 80 (R): N 119.144 119.144 119.366 -0.222 RESID 80 (R): HA 4.666 4.666 4.696 -0.030 RESID 80 (R): C 174.693 174.693 173.988 0.705 RESID 80 (R): CA 54.678 54.678 54.077 0.601 RESID 80 (R): CB 33.407 33.407 32.581 0.826 RESID 80 (R): H 7.281 7.281 7.378 -0.097 RESID 81 (A): N 126.229 126.229 125.027 1.202 RESID 81 (A): HA 4.201 4.201 5.210 -1.009 RESID 81 (A): C 176.967 176.967 177.536 -0.569 RESID 81 (A): CA 51.129 51.129 50.144 0.985 RESID 81 (A): CB 19.200 19.200 20.061 -0.861 RESID 81 (A): H 8.673 8.673 8.432 0.241 RESID 82 (L): N 125.471 125.471 121.580 3.891 RESID 82 (L): HA 4.424 4.424 4.763 -0.339 RESID 82 (L): C 177.436 177.436 175.970 1.466 RESID 82 (L): CA 56.150 56.150 54.721 1.429 RESID 82 (L): CB 43.273 43.273 42.792 0.481 RESID 82 (L): H 8.702 8.702 8.472 0.230 RESID 83 (K): N 123.609 123.609 123.151 0.458 RESID 83 (K): HA 5.005 5.005 5.468 -0.463 RESID 83 (K): C 174.759 174.759 175.319 -0.560 RESID 83 (K): CA 54.785 54.785 53.809 0.976 RESID 83 (K): CB 34.446 34.446 35.035 -0.589 RESID 83 (K): H 7.853 7.853 8.778 -0.925 RESID 84 (I): N 125.547 125.547 127.397 -1.850 RESID 84 (I): HA 5.699 5.699 5.647 0.052 RESID 84 (I): C 174.989 174.989 175.645 -0.656 RESID 84 (I): CA 58.419 58.419 59.842 -1.423 RESID 84 (I): CB 40.367 40.367 41.744 -1.377 RESID 84 (I): H 8.719 8.719 8.194 0.525 RESID 85 (D): N 124.650 124.650 122.531 2.119 RESID 85 (D): HA 5.004 5.004 5.024 -0.020 RESID 85 (D): C 175.302 175.302 174.100 1.202 RESID 85 (D): CA 52.481 52.481 52.495 -0.014 RESID 85 (D): CB 45.469 45.469 44.286 1.183 RESID 85 (D): H 8.826 8.826 8.783 0.043 RESID 86 (H): N 121.936 121.936 117.699 4.237 RESID 86 (H): HA 4.703 4.703 5.328 -0.625 RESID 86 (H): C 175.216 175.216 174.546 0.670 RESID 86 (H): CA 57.944 57.944 55.985 1.959 RESID 86 (H): CB 31.480 31.480 31.559 -0.079 RESID 86 (H): H 8.909 8.909 8.705 0.204 RESID 87 (T): N 116.612 116.612 116.102 0.510 RESID 87 (T): HA 4.688 4.688 4.449 0.239 RESID 87 (T): CA 61.030 61.030 60.654 0.376 RESID 87 (T): CB 69.903 69.903 71.411 -1.508 RESID 87 (T): H 8.521 8.521 8.873 -0.352 RESID 88 (F): N 123.233 123.233 122.825 0.408 RESID 88 (F): HA 5.294 5.294 4.914 0.380 RESID 88 (F): C 176.452 176.452 173.695 2.757 RESID 88 (F): CA 55.933 55.933 56.251 -0.318 RESID 88 (F): CB 41.113 41.113 41.449 -0.336 RESID 88 (F): H 8.145 8.145 8.213 -0.068 RESID 89 (Y): N 122.872 122.872 121.653 1.219 RESID 89 (Y): HA 4.074 4.074 4.526 -0.452 RESID 89 (Y): C 173.089 173.089 173.251 -0.162 RESID 89 (Y): CA 57.529 57.529 55.465 2.064 RESID 89 (Y): CB 39.808 39.808 40.036 -0.228 RESID 89 (Y): H 8.242 8.242 7.072 1.170 RESID 90 (R): N 128.867 128.867 121.621 7.246 RESID 90 (R): HA 4.429 4.429 4.107 0.322 RESID 90 (R): CA 51.568 51.568 53.195 -1.627 RESID 90 (R): CB 30.994 30.994 29.480 1.514 RESID 90 (R): H 7.018 7.018 8.442 -1.424 RESID 91 (P): HA 4.190 4.190 4.016 0.174 RESID 91 (P): C 176.284 176.284 176.550 -0.266 RESID 91 (P): CA 62.489 62.489 63.039 -0.550 RESID 91 (P): CB 33.047 33.047 31.351 1.696 RESID 92 (K): N 119.987 119.987 126.245 -6.258 RESID 92 (K): HA 4.682 4.682 4.274 0.408 RESID 92 (K): CA 54.687 54.687 56.527 -1.840 RESID 92 (K): CB 35.059 35.059 33.318 1.741 RESID 92 (K): H 8.672 8.672 8.736 -0.064 RESID 93 (R): HA 4.174 4.174 4.176 -0.002 RESID 93 (R): C 178.848 178.848 178.393 0.455 RESID 93 (R): CA 59.192 59.192 58.868 0.324 RESID 93 (R): CB 29.796 29.796 29.814 -0.018 RESID 94 (S): N 112.252 112.252 114.501 -2.249 RESID 94 (S): HA 4.266 4.266 4.328 -0.062 RESID 94 (S): C 175.827 175.827 174.995 0.832 RESID 94 (S): CA 60.087 60.087 60.380 -0.293 RESID 94 (S): CB 62.266 62.266 62.801 -0.535 RESID 94 (S): H 8.353 8.353 8.515 -0.162 RESID 95 (L): N 122.261 122.261 120.320 1.941 RESID 95 (L): HA 4.665 4.665 4.560 0.105 RESID 95 (L): C 175.444 175.444 176.479 -1.035 RESID 95 (L): CA 54.104 54.104 53.448 0.656 RESID 95 (L): CB 41.912 41.912 41.803 0.109 RESID 95 (L): H 7.229 7.229 7.329 -0.100 RESID 96 (Q): N 118.873 118.873 120.049 -1.176 RESID 96 (Q): HA 4.093 4.093 4.136 -0.043 RESID 96 (Q): C 177.668 177.668 177.327 0.341 RESID 96 (Q): CA 60.710 60.710 59.156 1.554 RESID 96 (Q): CB 28.981 28.981 28.341 0.640 RESID 96 (Q): H 7.390 7.390 7.379 0.011 RESID 97 (K): N 116.416 116.416 119.228 -2.812 RESID 97 (K): HA 4.117 4.117 4.047 0.070 RESID 97 (K): C 179.237 179.237 178.965 0.272 RESID 97 (K): CA 59.393 59.393 58.465 0.928 RESID 97 (K): CB 31.516 31.516 31.497 0.019 RESID 97 (K): H 8.595 8.595 8.193 0.402 RESID 98 (Y): N 123.922 123.922 121.091 2.831 RESID 98 (Y): HA 4.137 4.137 4.145 -0.008 RESID 98 (Y): C 177.309 177.309 177.319 -0.010 RESID 98 (Y): CA 62.229 62.229 62.032 0.196 RESID 98 (Y): CB 37.290 37.290 37.973 -0.683 RESID 98 (Y): H 7.558 7.558 7.666 -0.108 RESID 99 (Y): N 118.047 118.047 117.473 0.574 RESID 99 (Y): HA 5.108 5.108 3.953 1.155 RESID 99 (Y): CA 57.898 57.898 60.352 -2.454 RESID 99 (Y): CB 37.222 37.222 37.973 -0.751 RESID 99 (Y): H 8.624 8.624 7.158 1.466 RESID 100 (E): N 118.804 118.804 118.848 -0.044 RESID 100 (E): HA 4.066 4.066 3.969 0.097 RESID 100 (E): C 178.595 178.595 178.465 0.130 RESID 100 (E): CA 59.485 59.485 59.358 0.127 RESID 100 (E): CB 29.795 29.795 29.155 0.640 RESID 100 (E): H 8.348 8.348 8.373 -0.025 RESID 101 (A): N 123.315 123.315 122.267 1.048 RESID 101 (A): HA 4.295 4.295 4.014 0.281 RESID 101 (A): C 181.438 181.438 179.780 1.658 RESID 101 (A): CA 54.858 54.858 54.955 -0.096 RESID 101 (A): CB 18.677 18.677 18.450 0.228 RESID 101 (A): H 7.963 7.963 7.882 0.081 RESID 102 (V): N 120.092 120.092 118.196 1.896 RESID 102 (V): HA 3.777 3.777 3.590 0.187 RESID 102 (V): C 176.958 176.958 178.461 -1.503 RESID 102 (V): CA 67.405 67.405 66.031 1.374 RESID 102 (V): CB 31.836 31.836 31.145 0.691 RESID 102 (V): H 8.321 8.321 7.635 0.686 RESID 103 (K): N 120.226 120.226 118.375 1.851 RESID 103 (K): HA 3.926 3.926 4.142 -0.216 RESID 103 (K): C 178.354 178.354 178.630 -0.276 RESID 103 (K): CA 59.683 59.683 59.053 0.630 RESID 103 (K): CB 32.176 32.176 31.971 0.205 RESID 103 (K): H 8.266 8.266 7.828 0.438 RESID 104 (E): N 116.521 116.521 120.051 -3.530 RESID 104 (E): HA 3.961 3.961 4.141 -0.180 RESID 104 (E): C 178.628 178.628 178.055 0.573 RESID 104 (E): CA 59.110 59.110 58.758 0.352 RESID 104 (E): CB 29.725 29.725 28.871 0.854 RESID 104 (E): H 8.027 8.027 8.452 -0.425 RESID 105 (E): N 118.569 118.569 117.818 0.751 RESID 105 (E): HA 3.900 3.900 4.263 -0.363 RESID 105 (E): C 178.399 178.399 178.447 -0.048 RESID 105 (E): CA 58.265 58.265 57.732 0.533 RESID 105 (E): CB 29.773 29.773 30.065 -0.292 RESID 105 (E): H 7.225 7.225 7.657 -0.432 RESID 106 (L): N 116.938 116.938 119.197 -2.259 RESID 106 (L): HA 4.033 4.033 4.148 -0.115 RESID 106 (L): C 179.770 179.770 179.160 0.610 RESID 106 (L): CA 56.925 56.925 57.184 -0.258 RESID 106 (L): CB 40.285 40.285 42.143 -1.858 RESID 106 (L): H 8.273 8.273 7.273 1.000 RESID 107 (D): N 119.855 119.855 119.552 0.303 RESID 107 (D): HA 4.548 4.548 4.328 0.220 RESID 107 (D): C 177.891 177.891 177.849 0.042 RESID 107 (D): CA 55.933 55.933 57.736 -1.803 RESID 107 (D): CB 40.714 40.714 40.785 -0.071 RESID 107 (D): H 8.286 8.286 8.783 -0.497 RESID 108 (R): N 118.853 118.853 115.906 2.947 RESID 108 (R): HA 4.081 4.081 4.105 -0.024 RESID 108 (R): C 177.325 177.325 177.713 -0.388 RESID 108 (R): CA 58.009 58.009 57.781 0.228 RESID 108 (R): CB 30.404 30.404 29.375 1.029 RESID 108 (R): H 7.406 7.406 7.676 -0.270 RESID 109 (D): N 119.636 119.636 118.403 1.233 RESID 109 (D): HA 4.535 4.535 4.554 -0.019 RESID 109 (D): C 176.758 176.758 177.569 -0.811 RESID 109 (D): CA 55.238 55.238 55.948 -0.710 RESID 109 (D): CB 40.745 40.745 41.907 -1.162 RESID 109 (D): H 7.853 7.853 7.697 0.156 RESID 110 (I): N 119.905 119.905 119.827 0.078 RESID 110 (I): HA 4.104 4.104 3.903 0.201 RESID 110 (I): C 176.642 176.642 177.128 -0.486 RESID 110 (I): CA 61.776 61.776 64.014 -2.238 RESID 110 (I): CB 38.454 38.454 38.728 -0.274 RESID 110 (I): H 7.623 7.623 7.420 0.203 RESID 111 (V): N 122.938 122.938 121.378 1.560 RESID 111 (V): HA 4.078 4.078 3.986 0.092 RESID 111 (V): C 176.668 176.668 174.782 1.886 RESID 111 (V): CA 63.037 63.037 62.386 0.651 RESID 111 (V): CB 32.482 32.482 31.515 0.967 RESID 111 (V): H 8.043 8.043 8.065 -0.022 RESID 112 (S): N 118.345 118.345 123.487 -5.142 RESID 112 (S): HA 4.417 4.417 4.544 -0.127 RESID 112 (S): C 174.925 174.925 173.745 1.180 RESID 112 (S): CA 58.848 58.848 57.330 1.518 RESID 112 (S): CB 63.551 63.551 64.315 -0.764 RESID 112 (S): H 8.210 8.210 8.004 0.206 RESID 113 (K): N 122.729 122.729 121.324 1.405 RESID 113 (K): HA 4.318 4.318 4.209 0.109 RESID 113 (K): CA 56.596 56.596 56.679 -0.083 RESID 113 (K): CB 32.846 32.846 31.996 0.850 RESID 113 (K): H 8.295 8.295 8.346 -0.051 RESID 114 (N): N 119.243 119.243 122.994 -3.751 RESID 114 (N): HA 4.678 4.678 4.434 0.244 RESID 114 (N): CA 53.483 53.483 53.916 -0.433 RESID 114 (N): CB 38.858 38.858 37.944 0.914 RESID 114 (N): H 8.372 8.372 8.952 -0.580 RESID 115 (N): N 119.155 119.155 120.988 -1.833 RESID 115 (N): HA 4.682 4.682 4.806 -0.124 RESID 115 (N): C 174.877 174.877 173.900 0.977 RESID 115 (N): CA 53.483 53.483 53.810 -0.327 RESID 115 (N): CB 38.858 38.858 39.896 -1.038 RESID 115 (N): H 8.372 8.372 8.676 -0.304 RESID 116 (A): N 123.743 123.743 125.353 -1.610 RESID 116 (A): HA 4.329 4.329 4.522 -0.194 RESID 116 (A): C 177.574 177.574 176.294 1.280 RESID 116 (A): CA 52.693 52.693 52.388 0.305 RESID 116 (A): CB 19.347 19.347 19.816 -0.469 RESID 116 (A): H 8.116 8.116 8.205 -0.089 RESID 117 (E): N 120.161 120.161 122.498 -2.337 RESID 117 (E): HA 4.273 4.273 4.502 -0.229 RESID 117 (E): C 175.557 175.557 175.792 -0.235 RESID 117 (E): CA 56.659 56.659 56.152 0.507 RESID 117 (E): CB 30.154 30.154 30.166 -0.012 RESID 117 (E): H 8.220 8.220 8.613 -0.393 N HA C CA CB H RESID 3 (M): -2.875 -0.162 -0.880 0.082 -0.719 0.166 RESID 4 (G): 2.924 ----- 0.379 0.519 ----- -0.285 RESID 5 (N): 1.058 0.153 -0.608 -1.304 0.538 0.011 RESID 6 (E): 3.967 0.014 0.432 0.555 -0.191 0.244 RESID 7 (Y): 1.054 -0.076 0.872 1.040 -0.341 0.438 RESID 8 (K): -1.537 -0.105 -0.374 0.307 0.145 -0.542 RESID 9 (D): -0.645 0.110 0.568 -0.066 0.409 -0.362 RESID 10 (N): 0.875 0.227 ----- -0.223 -0.013 -0.075 RESID 11 (A): ----- 0.099 ----- 0.592 -0.413 ----- RESID 12 (Y): 0.479 -0.056 2.018 -1.079 2.762 0.356 RESID 13 (I): -5.411 0.174 -0.533 0.873 -0.435 -0.045 RESID 14 (Y): -4.195 -0.316 -0.825 -1.433 0.818 0.256 RESID 15 (I): -0.673 -0.686 -0.862 -0.095 0.619 -0.185 RESID 16 (G): 0.465 ----- 0.114 0.080 ----- 0.606 RESID 17 (N): -1.889 0.214 0.872 -0.470 0.273 0.255 RESID 18 (L): -3.986 -0.337 2.261 -0.391 -0.823 0.048 RESID 19 (N): 4.462 -0.199 1.216 1.236 -1.003 0.349 RESID 20 (R): 6.033 -0.126 -0.903 0.271 -0.449 0.202 RESID 21 (E): 2.968 0.066 1.025 0.804 1.546 0.922 RESID 22 (L): -6.947 0.160 1.931 0.955 0.673 -0.140 RESID 23 (T): -3.148 -0.257 -0.143 0.787 1.200 0.614 RESID 24 (E): -2.938 -0.345 0.200 2.956 -1.916 0.749 RESID 25 (G): -1.406 ----- -0.510 1.041 ----- 0.555 RESID 26 (D): 0.652 0.087 -0.147 1.029 0.760 0.330 RESID 27 (I): -1.867 -0.109 0.405 0.389 -0.128 0.334 RESID 28 (L): -1.481 -0.057 0.417 0.019 0.730 0.047 RESID 29 (T): 6.662 -0.000 -0.897 0.381 -0.200 0.834 RESID 30 (V): -3.707 -0.010 2.112 -0.580 0.889 0.124 RESID 31 (F): -5.413 -0.799 1.155 2.390 -0.946 -0.218 RESID 32 (S): 2.468 0.669 -3.705 0.070 0.907 -0.361 RESID 33 (E): -0.095 -1.999 -2.393 2.166 -1.809 -0.725 RESID 34 (Y): -10.529 -0.424 -1.364 -0.048 0.315 -1.392 RESID 35 (G): -1.116 ----- -1.845 0.101 ----- -0.107 RESID 36 (V): -0.876 0.055 ----- 0.786 1.262 -0.055 RESID 37 (P): ----- 0.834 ----- -0.424 0.201 ----- RESID 38 (V): -5.799 0.389 ----- -2.916 -0.651 0.349 RESID 39 (D): -0.670 -0.247 0.625 1.069 -0.443 -0.470 RESID 40 (V): -2.525 0.098 -3.408 0.313 0.252 -0.898 RESID 41 (I): -0.656 0.124 1.995 2.713 2.406 -0.244 RESID 42 (L): 0.622 -0.163 -0.546 -0.021 1.032 -0.338 RESID 43 (S): 1.195 -0.570 0.706 0.980 -0.315 -0.374 RESID 44 (R): 3.659 -0.179 0.525 0.414 0.663 0.285 RESID 45 (D): 2.212 -0.211 0.571 0.747 0.693 0.176 RESID 46 (E): 0.151 -0.117 -0.508 0.750 0.003 0.134 RESID 47 (N): -0.728 0.128 0.178 0.157 0.585 0.579 RESID 48 (T): -5.147 0.014 0.917 -0.799 1.237 -0.332 RESID 49 (G): 1.582 ----- -0.049 0.131 ----- 0.950 RESID 50 (E): 1.239 -0.072 -0.032 0.921 1.750 -0.177 RESID 51 (S): -6.349 0.079 1.242 -1.153 1.409 0.165 RESID 52 (Q): -1.614 0.129 0.227 -0.783 0.478 0.241 RESID 53 (G): -1.840 ----- -0.545 1.599 ----- 0.923 RESID 54 (F): -6.574 -0.010 -1.854 -0.166 -2.315 -0.251 RESID 55 (A): 1.815 0.198 -1.491 -1.469 3.190 0.132 RESID 56 (Y): -1.508 -0.139 0.953 -0.837 -0.493 0.042 RESID 57 (L): 1.074 -0.851 -2.039 1.022 0.398 -0.492 RESID 58 (K): 7.199 -0.426 0.189 -0.303 1.137 -0.793 RESID 59 (Y): 4.738 0.379 ----- -0.047 2.668 0.457 RESID 60 (E): 0.435 -0.188 -1.308 0.618 0.551 0.063 RESID 61 (D): -0.883 0.110 -0.539 -2.372 1.475 -0.301 RESID 62 (Q): 1.188 0.143 0.713 -0.400 -0.992 0.037 RESID 63 (R): 2.488 -0.309 0.251 -0.659 ----- -0.064 RESID 64 (S): -0.163 -0.483 0.020 1.807 ----- 0.314 RESID 65 (T): -9.004 -0.420 -0.991 -0.856 -0.333 0.358 RESID 66 (I): 1.218 -0.288 -0.952 -1.124 0.637 -1.894 RESID 67 (L): -6.925 -0.351 1.702 0.071 0.103 -0.634 RESID 68 (A): -0.978 0.080 -0.319 0.720 0.896 0.228 RESID 69 (V): 1.426 -0.419 1.481 1.053 -0.109 0.170 RESID 70 (D): 0.640 -0.447 1.021 1.178 -1.783 0.309 RESID 71 (N): -5.450 0.213 -0.094 0.897 2.444 -0.272 RESID 72 (L): -1.850 0.522 1.382 -0.802 0.957 0.421 RESID 73 (N): 1.041 -0.199 0.552 1.689 1.353 -0.580 RESID 74 (G): 1.511 ----- -1.032 0.763 ----- 0.468 RESID 75 (F): 0.513 -0.133 0.409 0.692 1.182 0.109 RESID 76 (K): -1.477 0.091 -0.319 0.566 1.129 -0.394 RESID 77 (I): -7.901 0.123 1.811 -0.505 1.091 -0.990 RESID 78 (G): 3.659 ----- 0.776 2.242 ----- 1.166 RESID 79 (G): -0.066 ----- -0.572 0.169 ----- 0.440 RESID 80 (R): -0.222 -0.030 0.705 0.601 0.826 -0.097 RESID 81 (A): 1.202 -1.009 -0.569 0.985 -0.861 0.241 RESID 82 (L): 3.891 -0.339 1.466 1.429 0.481 0.230 RESID 83 (K): 0.458 -0.463 -0.560 0.976 -0.589 -0.925 RESID 84 (I): -1.850 0.052 -0.656 -1.423 -1.377 0.525 RESID 85 (D): 2.119 -0.020 1.202 -0.014 1.183 0.043 RESID 86 (H): 4.237 -0.625 0.670 1.959 -0.079 0.204 RESID 87 (T): 0.510 0.239 ----- 0.376 -1.508 -0.352 RESID 88 (F): 0.408 0.380 2.757 -0.318 -0.336 -0.068 RESID 89 (Y): 1.219 -0.452 -0.162 2.064 -0.228 1.170 RESID 90 (R): 7.246 0.322 ----- -1.627 1.514 -1.424 RESID 91 (P): ----- 0.174 -0.266 -0.550 1.696 ----- RESID 92 (K): -6.258 0.408 ----- -1.840 1.741 -0.064 RESID 93 (R): ----- -0.002 0.455 0.324 -0.018 ----- RESID 94 (S): -2.249 -0.062 0.832 -0.293 -0.535 -0.162 RESID 95 (L): 1.941 0.105 -1.035 0.656 0.109 -0.100 RESID 96 (Q): -1.176 -0.043 0.341 1.554 0.640 0.011 RESID 97 (K): -2.812 0.070 0.272 0.928 0.019 0.402 RESID 98 (Y): 2.831 -0.008 -0.010 0.196 -0.683 -0.108 RESID 99 (Y): 0.574 1.155 ----- -2.454 -0.751 1.466 RESID 100 (E): -0.044 0.097 0.130 0.127 0.640 -0.025 RESID 101 (A): 1.048 0.281 1.658 -0.096 0.228 0.081 RESID 102 (V): 1.896 0.187 -1.503 1.374 0.691 0.686 RESID 103 (K): 1.851 -0.216 -0.276 0.630 0.205 0.438 RESID 104 (E): -3.530 -0.180 0.573 0.352 0.854 -0.425 RESID 105 (E): 0.751 -0.363 -0.048 0.533 -0.292 -0.432 RESID 106 (L): -2.259 -0.115 0.610 -0.258 -1.858 1.000 RESID 107 (D): 0.303 0.220 0.042 -1.803 -0.071 -0.497 RESID 108 (R): 2.947 -0.024 -0.388 0.228 1.029 -0.270 RESID 109 (D): 1.233 -0.019 -0.811 -0.710 -1.162 0.156 RESID 110 (I): 0.078 0.201 -0.486 -2.238 -0.274 0.203 RESID 111 (V): 1.560 0.092 1.886 0.651 0.967 -0.022 RESID 112 (S): -5.142 -0.127 1.180 1.518 -0.764 0.206 RESID 113 (K): 1.405 0.109 ----- -0.083 0.850 -0.051 RESID 114 (N): -3.751 0.244 ----- -0.433 0.914 -0.580 RESID 115 (N): -1.833 -0.124 0.977 -0.327 -1.038 -0.304 RESID 116 (A): -1.610 -0.194 1.280 0.305 -0.469 -0.089 RESID 117 (E): -2.337 -0.229 -0.235 0.507 -0.012 -0.393 DATA CS_STAT_INFO N RMS: 3.325 ppm Count: 111 Average Difference: 0.455 +/- 3.309 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 125 Average Difference: 0.024 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.142 ppm Count: 104 Average Difference: -0.128 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 116 Average Difference: -0.215 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 105 Average Difference: -0.282 +/- 1.037 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 111 Average Difference: -0.024 +/- 0.527 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.462 -0.122 RESID 2 (A): C 177.830 177.830 176.748 1.082 RESID 2 (A): CA 52.693 52.693 51.515 1.178 RESID 2 (A): CB 19.359 19.359 19.381 -0.022 RESID 3 (M): N 119.580 119.580 125.239 -5.659 RESID 3 (M): HA 4.482 4.482 4.559 -0.077 RESID 3 (M): C 176.714 176.714 176.126 0.588 RESID 3 (M): CA 55.590 55.590 55.874 -0.284 RESID 3 (M): CB 32.922 32.922 33.413 -0.492 RESID 3 (M): H 8.451 8.451 8.674 -0.223 RESID 4 (G): N 109.951 109.951 112.550 -2.599 RESID 4 (G): C 174.082 174.082 174.619 -0.537 RESID 4 (G): CA 45.466 45.466 46.127 -0.661 RESID 4 (G): H 8.400 8.400 9.822 -1.422 RESID 5 (N): N 118.667 118.667 119.950 -1.283 RESID 5 (N): HA 4.684 4.684 4.636 0.048 RESID 5 (N): C 175.489 175.489 175.458 0.031 RESID 5 (N): CA 53.501 53.501 54.817 -1.316 RESID 5 (N): CB 38.966 38.966 38.253 0.713 RESID 5 (N): H 8.378 8.378 8.762 -0.384 RESID 6 (E): N 120.908 120.908 118.497 2.411 RESID 6 (E): HA 4.166 4.166 4.160 0.006 RESID 6 (E): C 176.336 176.336 175.632 0.704 RESID 6 (E): CA 57.269 57.269 57.588 -0.319 RESID 6 (E): CB 29.736 29.736 30.127 -0.391 RESID 6 (E): H 8.620 8.620 8.347 0.273 RESID 7 (Y): N 120.339 120.339 117.464 2.875 RESID 7 (Y): HA 4.500 4.500 4.551 -0.051 RESID 7 (Y): C 175.808 175.808 174.855 0.953 RESID 7 (Y): CA 58.151 58.151 57.817 0.334 RESID 7 (Y): CB 38.194 38.194 40.877 -2.683 RESID 7 (Y): H 8.045 8.045 7.760 0.285 RESID 8 (K): N 121.700 121.700 119.929 1.771 RESID 8 (K): HA 4.150 4.150 3.957 0.193 RESID 8 (K): C 175.868 175.868 176.157 -0.289 RESID 8 (K): CA 56.562 56.562 56.394 0.168 RESID 8 (K): CB 33.158 33.158 32.941 0.217 RESID 8 (K): H 7.829 7.829 8.539 -0.710 RESID 9 (D): N 119.811 119.811 118.477 1.334 RESID 9 (D): HA 4.638 4.638 4.642 -0.004 RESID 9 (D): C 175.972 175.972 175.843 0.129 RESID 9 (D): CA 54.624 54.624 55.016 -0.392 RESID 9 (D): CB 41.539 41.539 40.443 1.096 RESID 9 (D): H 8.137 8.137 8.278 -0.141 RESID 10 (N): N 119.794 119.794 118.890 0.904 RESID 10 (N): HA 4.972 4.972 5.190 -0.218 RESID 10 (N): CA 52.845 52.845 52.862 -0.017 RESID 10 (N): CB 38.759 38.759 38.919 -0.160 RESID 10 (N): H 8.292 8.292 7.914 0.378 RESID 11 (A): HA 4.603 4.603 4.363 0.240 RESID 11 (A): CA 53.249 53.249 53.404 -0.155 RESID 11 (A): CB 19.188 19.188 19.469 -0.281 RESID 12 (Y): N 118.889 118.889 117.678 1.211 RESID 12 (Y): HA 5.144 5.144 4.893 0.251 RESID 12 (Y): C 177.773 177.773 175.564 2.209 RESID 12 (Y): CA 57.183 57.183 58.588 -1.405 RESID 12 (Y): CB 42.582 42.582 39.247 3.335 RESID 12 (Y): H 8.057 8.057 7.581 0.476 RESID 13 (I): N 112.765 112.765 119.214 -6.449 RESID 13 (I): HA 5.154 5.154 4.898 0.256 RESID 13 (I): C 174.312 174.312 174.652 -0.340 RESID 13 (I): CA 60.036 60.036 59.345 0.691 RESID 13 (I): CB 39.896 39.896 40.276 -0.380 RESID 13 (I): H 9.310 9.310 9.320 -0.010 RESID 14 (Y): N 124.417 124.417 128.225 -3.808 RESID 14 (Y): HA 4.707 4.707 4.846 -0.139 RESID 14 (Y): C 173.058 173.058 174.049 -0.991 RESID 14 (Y): CA 56.212 56.212 57.509 -1.297 RESID 14 (Y): CB 40.219 40.219 39.591 0.628 RESID 14 (Y): H 9.252 9.252 8.843 0.409 RESID 15 (I): N 127.660 127.660 128.517 -0.857 RESID 15 (I): HA 4.265 4.265 5.103 -0.838 RESID 15 (I): C 173.705 173.705 174.511 -0.806 RESID 15 (I): CA 59.486 59.486 59.479 0.007 RESID 15 (I): CB 40.002 40.002 39.259 0.743 RESID 15 (I): H 8.558 8.558 8.665 -0.107 RESID 16 (G): N 112.792 112.792 111.890 0.902 RESID 16 (G): C 173.110 173.110 172.852 0.258 RESID 16 (G): CA 43.249 43.249 42.924 0.325 RESID 16 (G): H 9.516 9.516 8.775 0.741 RESID 17 (N): N 115.139 115.139 116.076 -0.937 RESID 17 (N): HA 4.396 4.396 4.172 0.224 RESID 17 (N): C 174.854 174.854 174.822 0.032 RESID 17 (N): CA 53.236 53.236 53.823 -0.587 RESID 17 (N): CB 37.933 37.933 38.266 -0.333 RESID 17 (N): H 8.511 8.511 8.110 0.401 RESID 18 (L): N 114.660 114.660 118.726 -4.066 RESID 18 (L): HA 4.036 4.036 4.334 -0.298 RESID 18 (L): C 178.161 178.161 176.752 1.409 RESID 18 (L): CA 53.884 53.884 54.575 -0.691 RESID 18 (L): CB 42.562 42.562 43.080 -0.518 RESID 18 (L): H 7.839 7.839 7.497 0.342 RESID 19 (N): N 122.707 122.707 119.618 3.089 RESID 19 (N): HA 4.363 4.363 4.552 -0.189 RESID 19 (N): C 178.037 178.037 176.750 1.287 RESID 19 (N): CA 54.604 54.604 54.126 0.478 RESID 19 (N): CB 38.812 38.812 39.141 -0.329 RESID 19 (N): H 8.779 8.779 8.564 0.215 RESID 20 (R): N 128.724 128.724 122.200 6.524 RESID 20 (R): HA 3.853 3.853 3.996 -0.143 RESID 20 (R): C 175.612 175.612 176.277 -0.665 RESID 20 (R): CA 58.774 58.774 58.820 -0.046 RESID 20 (R): CB 29.684 29.684 30.062 -0.378 RESID 20 (R): H 8.954 8.954 8.854 0.100 RESID 21 (E): N 117.609 117.609 114.821 2.788 RESID 21 (E): HA 4.273 4.273 4.213 0.060 RESID 21 (E): C 177.285 177.285 176.323 0.962 RESID 21 (E): CA 56.782 56.782 55.990 0.792 RESID 21 (E): CB 30.498 30.498 28.688 1.810 RESID 21 (E): H 9.092 9.092 8.250 0.842 RESID 22 (L): N 116.169 116.169 121.759 -5.590 RESID 22 (L): HA 4.556 4.556 4.507 0.049 RESID 22 (L): C 178.328 178.328 176.600 1.728 RESID 22 (L): CA 55.656 55.656 54.755 0.901 RESID 22 (L): CB 42.226 42.226 42.456 -0.230 RESID 22 (L): H 7.208 7.208 7.479 -0.271 RESID 23 (T): N 113.733 113.733 117.115 -3.382 RESID 23 (T): HA 4.349 4.349 4.805 -0.456 RESID 23 (T): C 175.225 175.225 175.478 -0.253 RESID 23 (T): CA 59.960 59.960 59.442 0.518 RESID 23 (T): CB 72.172 72.172 71.302 0.870 RESID 23 (T): H 8.732 8.732 9.297 -0.565 RESID 24 (E): N 119.838 119.838 122.059 -2.221 RESID 24 (E): HA 3.657 3.657 4.098 -0.441 RESID 24 (E): C 178.983 178.983 179.025 -0.042 RESID 24 (E): CA 63.571 63.571 60.615 2.956 RESID 24 (E): CB 27.346 27.346 29.217 -1.871 RESID 24 (E): H 9.761 9.761 8.898 0.863 RESID 25 (G): N 104.462 104.462 107.120 -2.658 RESID 25 (G): C 175.139 175.139 176.076 -0.937 RESID 25 (G): CA 47.605 47.605 47.062 0.543 RESID 25 (G): H 8.486 8.486 8.712 -0.226 RESID 26 (D): N 123.296 123.296 122.498 0.798 RESID 26 (D): HA 4.570 4.570 4.415 0.155 RESID 26 (D): C 178.135 178.135 178.625 -0.490 RESID 26 (D): CA 57.812 57.812 57.804 0.008 RESID 26 (D): CB 41.885 41.885 40.774 1.111 RESID 26 (D): H 7.960 7.960 7.710 0.250 RESID 27 (I): N 118.853 118.853 120.807 -1.954 RESID 27 (I): HA 3.607 3.607 3.831 -0.224 RESID 27 (I): C 178.424 178.424 178.120 0.304 RESID 27 (I): CA 65.741 65.741 64.572 1.169 RESID 27 (I): CB 37.712 37.712 37.743 -0.031 RESID 27 (I): H 8.159 8.159 7.172 0.987 RESID 28 (L): N 118.549 118.549 120.263 -1.714 RESID 28 (L): HA 3.904 3.904 4.048 -0.144 RESID 28 (L): C 180.057 180.057 179.544 0.513 RESID 28 (L): CA 58.531 58.531 58.041 0.490 RESID 28 (L): CB 41.945 41.945 40.257 1.688 RESID 28 (L): H 8.414 8.414 8.266 0.148 RESID 29 (T): N 122.156 122.156 114.952 7.204 RESID 29 (T): HA 4.032 4.032 3.937 0.095 RESID 29 (T): C 175.113 175.113 176.269 -1.156 RESID 29 (T): CA 66.754 66.754 66.308 0.445 RESID 29 (T): CB 68.490 68.490 68.810 -0.320 RESID 29 (T): H 8.715 8.715 7.959 0.756 RESID 30 (V): N 116.487 116.487 119.547 -3.060 RESID 30 (V): HA 3.831 3.831 3.754 0.077 RESID 30 (V): C 179.968 179.968 177.757 2.211 RESID 30 (V): CA 65.515 65.515 65.884 -0.369 RESID 30 (V): CB 33.044 33.044 32.135 0.909 RESID 30 (V): H 7.713 7.713 7.595 0.118 RESID 31 (F): N 113.658 113.658 118.972 -5.314 RESID 31 (F): HA 3.867 3.867 4.442 -0.575 RESID 31 (F): C 179.577 179.577 178.134 1.443 RESID 31 (F): CA 62.403 62.403 60.118 2.285 RESID 31 (F): CB 37.313 37.313 38.236 -0.923 RESID 31 (F): H 8.876 8.876 9.177 -0.301 RESID 32 (S): N 118.635 118.635 116.046 2.589 RESID 32 (S): HA 5.381 5.381 4.560 0.821 RESID 32 (S): C 172.662 172.662 176.608 -3.946 RESID 32 (S): CA 61.338 61.338 59.382 1.956 RESID 32 (S): CB 63.875 63.875 62.552 1.323 RESID 32 (S): H 8.106 8.106 8.373 -0.267 RESID 33 (E): N 121.234 121.234 122.100 -0.866 RESID 33 (E): HA 2.157 2.157 3.908 -1.751 RESID 33 (E): C 174.223 174.223 176.920 -2.697 RESID 33 (E): CA 59.640 59.640 58.097 1.543 RESID 33 (E): CB 27.831 27.831 29.322 -1.490 RESID 33 (E): H 6.964 6.964 7.502 -0.538 RESID 34 (Y): N 107.930 107.930 118.110 -10.180 RESID 34 (Y): HA 4.153 4.153 4.539 -0.386 RESID 34 (Y): C 173.208 173.208 174.929 -1.721 RESID 34 (Y): CA 57.329 57.329 56.791 0.538 RESID 34 (Y): CB 38.878 38.878 37.841 1.037 RESID 34 (Y): H 6.229 6.229 7.367 -1.138 RESID 35 (G): N 103.542 103.542 107.538 -3.996 RESID 35 (G): C 170.379 170.379 172.583 -2.204 RESID 35 (G): CA 44.679 44.679 44.729 -0.050 RESID 35 (G): H 7.257 7.257 7.677 -0.420 RESID 36 (V): N 120.446 120.446 121.310 -0.864 RESID 36 (V): HA 4.504 4.504 4.557 -0.053 RESID 36 (V): CA 59.715 59.715 59.496 0.219 RESID 36 (V): CB 34.031 34.031 33.557 0.474 RESID 36 (V): H 8.438 8.438 8.076 0.362 RESID 37 (P): HA 4.703 4.703 4.436 0.267 RESID 37 (P): CA 62.374 62.374 62.791 -0.416 RESID 37 (P): CB 32.071 32.071 32.163 -0.092 RESID 38 (V): N 113.929 113.929 115.429 -1.500 RESID 38 (V): HA 4.482 4.482 4.091 0.391 RESID 38 (V): CA 60.454 60.454 62.453 -1.999 RESID 38 (V): CB 32.504 32.504 32.234 0.270 RESID 38 (V): H 8.966 8.966 7.838 1.128 RESID 39 (D): N 118.213 118.213 120.782 -2.569 RESID 39 (D): HA 4.675 4.675 4.908 -0.233 RESID 39 (D): C 174.637 174.637 173.969 0.668 RESID 39 (D): CA 54.688 54.688 54.030 0.658 RESID 39 (D): CB 43.807 43.807 44.595 -0.788 RESID 39 (D): H 7.500 7.500 7.894 -0.394 RESID 40 (V): N 121.576 121.576 123.196 -1.620 RESID 40 (V): HA 4.991 4.991 5.093 -0.102 RESID 40 (V): C 170.562 170.562 173.586 -3.024 RESID 40 (V): CA 60.358 60.358 60.364 -0.006 RESID 40 (V): CB 34.219 34.219 34.337 -0.118 RESID 40 (V): H 7.657 7.657 8.486 -0.829 RESID 41 (I): N 125.384 125.384 125.025 0.359 RESID 41 (I): HA 4.818 4.818 4.572 0.246 RESID 41 (I): C 175.425 175.425 173.209 2.216 RESID 41 (I): CA 61.490 61.490 58.756 2.734 RESID 41 (I): CB 42.556 42.556 40.989 1.567 RESID 41 (I): H 8.901 8.901 9.086 -0.185 RESID 42 (L): N 128.888 128.888 126.713 2.175 RESID 42 (L): HA 4.461 4.461 4.682 -0.221 RESID 42 (L): C 174.934 174.934 176.119 -1.185 RESID 42 (L): CA 53.377 53.377 53.216 0.161 RESID 42 (L): CB 43.539 43.539 43.670 -0.131 RESID 42 (L): H 8.344 8.344 8.284 0.060 RESID 43 (S): N 122.818 122.818 122.013 0.805 RESID 43 (S): HA 3.876 3.876 4.486 -0.610 RESID 43 (S): C 173.869 173.869 173.723 0.146 RESID 43 (S): CA 59.688 59.688 57.809 1.879 RESID 43 (S): CB 62.673 62.673 62.268 0.405 RESID 43 (S): H 8.362 8.362 9.078 -0.716 RESID 44 (R): N 128.045 128.045 126.521 1.524 RESID 44 (R): HA 4.829 4.829 4.901 -0.072 RESID 44 (R): C 175.031 175.031 175.886 -0.855 RESID 44 (R): CA 54.062 54.062 54.754 -0.692 RESID 44 (R): CB 34.298 34.298 32.606 1.692 RESID 44 (R): H 8.079 8.079 7.743 0.336 RESID 45 (D): N 123.491 123.491 121.446 2.045 RESID 45 (D): HA 4.237 4.237 4.574 -0.337 RESID 45 (D): C 177.487 177.487 176.868 0.619 RESID 45 (D): CA 54.917 54.917 53.671 1.246 RESID 45 (D): CB 43.611 43.611 43.347 0.264 RESID 45 (D): H 8.663 8.663 8.473 0.190 RESID 46 (E): N 125.446 125.446 123.399 2.047 RESID 46 (E): HA 3.907 3.907 4.058 -0.151 RESID 46 (E): C 175.655 175.655 177.018 -1.363 RESID 46 (E): CA 58.873 58.873 58.604 0.269 RESID 46 (E): CB 29.654 29.654 29.937 -0.283 RESID 46 (E): H 9.007 9.007 8.785 0.222 RESID 47 (N): N 115.343 115.343 116.904 -1.561 RESID 47 (N): HA 4.884 4.884 4.661 0.223 RESID 47 (N): C 176.665 176.665 177.196 -0.531 RESID 47 (N): CA 54.939 54.939 55.115 -0.176 RESID 47 (N): CB 40.230 40.230 39.287 0.943 RESID 47 (N): H 8.947 8.947 8.779 0.168 RESID 48 (T): N 107.604 107.604 113.387 -5.783 RESID 48 (T): HA 4.468 4.468 4.405 0.063 RESID 48 (T): C 176.465 176.465 175.851 0.614 RESID 48 (T): CA 61.555 61.555 62.707 -1.152 RESID 48 (T): CB 71.342 71.342 69.951 1.391 RESID 48 (T): H 8.450 8.450 8.111 0.339 RESID 49 (G): N 111.809 111.809 109.524 2.285 RESID 49 (G): C 173.193 173.193 173.278 -0.085 RESID 49 (G): CA 45.723 45.723 45.635 0.088 RESID 49 (G): H 8.632 8.632 7.702 0.930 RESID 50 (E): N 120.089 120.089 118.221 1.868 RESID 50 (E): HA 4.133 4.133 4.391 -0.258 RESID 50 (E): C 176.586 176.586 176.357 0.229 RESID 50 (E): CA 56.532 56.532 54.423 2.109 RESID 50 (E): CB 31.084 31.084 30.976 0.108 RESID 50 (E): H 7.825 7.825 7.952 -0.127 RESID 51 (S): N 115.686 115.686 117.207 -1.521 RESID 51 (S): HA 4.273 4.273 4.267 0.006 RESID 51 (S): C 176.516 176.516 174.904 1.612 RESID 51 (S): CA 58.415 58.415 59.397 -0.982 RESID 51 (S): CB 64.668 64.668 63.434 1.234 RESID 51 (S): H 8.871 8.871 8.811 0.060 RESID 52 (Q): N 123.284 123.284 124.242 -0.958 RESID 52 (Q): HA 4.491 4.491 4.472 0.019 RESID 52 (Q): C 177.471 177.471 176.345 1.126 RESID 52 (Q): CA 55.147 55.147 55.626 -0.479 RESID 52 (Q): CB 29.880 29.880 29.423 0.457 RESID 52 (Q): H 9.103 9.103 9.048 0.055 RESID 53 (G): N 105.865 105.865 105.692 0.173 RESID 53 (G): C 172.010 172.010 173.258 -1.248 RESID 53 (G): CA 46.645 46.645 44.993 1.652 RESID 53 (G): H 8.888 8.888 8.545 0.343 RESID 54 (F): N 112.097 112.097 119.021 -6.924 RESID 54 (F): HA 5.346 5.346 5.203 0.143 RESID 54 (F): C 171.548 171.548 173.408 -1.860 RESID 54 (F): CA 55.671 55.671 55.861 -0.190 RESID 54 (F): CB 40.680 40.680 42.844 -2.164 RESID 54 (F): H 6.879 6.879 7.286 -0.407 RESID 55 (A): N 122.332 122.332 120.903 1.429 RESID 55 (A): HA 5.123 5.123 5.021 0.102 RESID 55 (A): C 173.074 173.074 174.567 -1.493 RESID 55 (A): CA 49.529 49.529 50.812 -1.283 RESID 55 (A): CB 25.739 25.739 22.690 3.049 RESID 55 (A): H 9.051 9.051 8.851 0.200 RESID 56 (Y): N 115.022 115.022 116.917 -1.895 RESID 56 (Y): HA 5.674 5.674 5.862 -0.188 RESID 56 (Y): C 175.292 175.292 174.356 0.936 RESID 56 (Y): CA 55.581 55.581 56.568 -0.987 RESID 56 (Y): CB 42.347 42.347 43.019 -0.672 RESID 56 (Y): H 9.007 9.007 9.159 -0.152 RESID 57 (L): N 122.695 122.695 121.893 0.802 RESID 57 (L): HA 4.759 4.759 5.298 -0.539 RESID 57 (L): C 172.173 172.173 174.018 -1.845 RESID 57 (L): CA 54.816 54.816 53.987 0.829 RESID 57 (L): CB 46.906 46.906 46.574 0.332 RESID 57 (L): H 8.648 8.648 8.961 -0.313 RESID 58 (K): N 125.954 125.954 120.153 5.801 RESID 58 (K): HA 4.465 4.465 4.734 -0.269 RESID 58 (K): C 174.900 174.900 173.910 0.990 RESID 58 (K): CA 54.623 54.623 55.323 -0.700 RESID 58 (K): CB 36.546 36.546 35.574 0.972 RESID 58 (K): H 7.948 7.948 8.914 -0.966 RESID 59 (Y): N 126.396 126.396 124.243 2.153 RESID 59 (Y): HA 5.100 5.100 4.628 0.472 RESID 59 (Y): CA 57.974 57.974 56.916 1.058 RESID 59 (Y): CB 42.498 42.498 41.183 1.315 RESID 59 (Y): H 9.007 9.007 8.259 0.748 RESID 60 (E): N 120.848 120.848 128.241 -7.393 RESID 60 (E): HA 3.873 3.873 4.267 -0.394 RESID 60 (E): C 175.081 175.081 175.176 -0.095 RESID 60 (E): CA 59.053 59.053 56.121 2.932 RESID 60 (E): CB 30.867 30.867 28.326 2.542 RESID 60 (E): H 8.973 8.973 8.255 0.718 RESID 61 (D): N 117.604 117.604 124.931 -7.327 RESID 61 (D): HA 4.866 4.866 4.673 0.193 RESID 61 (D): C 176.598 176.598 175.650 0.948 RESID 61 (D): CA 51.112 51.112 54.871 -3.759 RESID 61 (D): CB 43.424 43.424 41.838 1.586 RESID 61 (D): H 8.017 8.017 8.310 -0.293 RESID 62 (Q): N 126.427 126.427 126.823 -0.396 RESID 62 (Q): HA 4.270 4.270 4.205 0.065 RESID 62 (Q): C 178.514 178.514 176.952 1.562 RESID 62 (Q): CA 58.505 58.505 59.062 -0.556 RESID 62 (Q): CB 27.973 27.973 28.933 -0.960 RESID 62 (Q): H 9.007 9.007 8.963 0.045 RESID 63 (R): N 121.369 121.369 120.001 1.368 RESID 63 (R): HA 3.720 3.720 4.214 -0.494 RESID 63 (R): C 178.566 178.566 178.803 -0.237 RESID 63 (R): CA 59.082 59.082 58.498 0.584 RESID 63 (R): H 9.013 9.013 8.194 0.819 RESID 64 (S): N 115.216 115.216 116.750 -1.534 RESID 64 (S): HA 3.746 3.746 4.205 -0.459 RESID 64 (S): C 175.695 175.695 176.284 -0.589 RESID 64 (S): CA 63.651 63.651 61.719 1.932 RESID 64 (S): H 8.207 8.207 8.948 -0.742 RESID 65 (T): N 111.402 111.402 120.374 -8.972 RESID 65 (T): HA 3.785 3.785 4.015 -0.230 RESID 65 (T): C 175.556 175.556 176.404 -0.848 RESID 65 (T): CA 66.178 66.178 67.329 -1.151 RESID 65 (T): CB 68.414 68.414 68.833 -0.419 RESID 65 (T): H 7.640 7.640 7.514 0.126 RESID 66 (I): N 122.905 122.905 122.032 0.873 RESID 66 (I): HA 3.702 3.702 3.871 -0.169 RESID 66 (I): C 177.292 177.292 177.734 -0.442 RESID 66 (I): CA 64.254 64.254 65.172 -0.918 RESID 66 (I): CB 38.399 38.399 37.715 0.684 RESID 66 (I): H 6.702 6.702 7.995 -1.293 RESID 67 (L): N 114.425 114.425 121.273 -6.848 RESID 67 (L): HA 3.730 3.730 3.842 -0.112 RESID 67 (L): C 179.641 179.641 177.928 1.713 RESID 67 (L): CA 57.587 57.587 57.529 0.058 RESID 67 (L): CB 41.682 41.682 40.935 0.747 RESID 67 (L): H 6.975 6.975 8.012 -1.037 RESID 68 (A): N 120.639 120.639 121.382 -0.743 RESID 68 (A): HA 3.435 3.435 3.557 -0.122 RESID 68 (A): C 179.087 179.087 179.552 -0.465 RESID 68 (A): CA 55.736 55.736 55.020 0.716 RESID 68 (A): CB 19.013 19.013 17.863 1.150 RESID 68 (A): H 8.225 8.225 7.514 0.711 RESID 69 (V): N 118.866 118.866 117.812 1.054 RESID 69 (V): HA 3.239 3.239 3.578 -0.339 RESID 69 (V): C 178.798 178.798 178.259 0.539 RESID 69 (V): CA 67.025 67.025 67.162 -0.137 RESID 69 (V): CB 31.837 31.837 31.681 0.156 RESID 69 (V): H 8.162 8.162 7.534 0.628 RESID 70 (D): N 117.230 117.230 117.530 -0.300 RESID 70 (D): HA 4.054 4.054 4.411 -0.357 RESID 70 (D): C 178.297 178.297 177.230 1.067 RESID 70 (D): CA 57.269 57.269 56.884 0.385 RESID 70 (D): CB 39.622 39.622 41.385 -1.762 RESID 70 (D): H 8.262 8.262 8.373 -0.111 RESID 71 (N): N 111.214 111.214 115.767 -4.553 RESID 71 (N): HA 4.863 4.863 4.669 0.194 RESID 71 (N): C 176.614 176.614 176.814 -0.200 RESID 71 (N): CA 55.601 55.601 54.556 1.046 RESID 71 (N): CB 41.600 41.600 39.674 1.926 RESID 71 (N): H 7.541 7.541 7.883 -0.342 RESID 72 (L): N 116.127 116.127 118.192 -2.065 RESID 72 (L): HA 4.649 4.649 4.171 0.478 RESID 72 (L): C 177.465 177.465 176.126 1.339 RESID 72 (L): CA 54.351 54.351 55.495 -1.144 RESID 72 (L): CB 42.548 42.548 41.743 0.805 RESID 72 (L): H 8.323 8.323 7.670 0.653 RESID 73 (N): N 118.792 118.792 117.556 1.236 RESID 73 (N): HA 4.411 4.411 4.626 -0.215 RESID 73 (N): C 177.085 177.085 176.381 0.704 RESID 73 (N): CA 56.554 56.554 54.698 1.856 RESID 73 (N): CB 39.458 39.458 38.089 1.369 RESID 73 (N): H 6.965 6.965 7.548 -0.583 RESID 74 (G): N 115.779 115.779 114.503 1.276 RESID 74 (G): C 172.848 172.848 173.892 -1.044 RESID 74 (G): CA 45.758 45.758 44.913 0.845 RESID 74 (G): H 9.389 9.389 8.465 0.924 RESID 75 (F): N 123.194 123.194 122.808 0.386 RESID 75 (F): HA 4.287 4.287 4.428 -0.141 RESID 75 (F): C 174.778 174.778 174.351 0.427 RESID 75 (F): CA 58.873 58.873 58.574 0.299 RESID 75 (F): CB 41.602 41.602 40.422 1.180 RESID 75 (F): H 8.133 8.133 7.944 0.189 RESID 76 (K): N 127.364 127.364 127.494 -0.130 RESID 76 (K): HA 4.671 4.671 4.903 -0.232 RESID 76 (K): C 175.286 175.286 175.711 -0.425 RESID 76 (K): CA 56.252 56.252 55.440 0.812 RESID 76 (K): CB 33.201 33.201 33.198 0.003 RESID 76 (K): H 7.596 7.596 7.744 -0.148 RESID 77 (I): N 120.094 120.094 127.021 -6.927 RESID 77 (I): HA 4.358 4.358 4.281 0.077 RESID 77 (I): C 177.519 177.519 175.836 1.683 RESID 77 (I): CA 60.503 60.503 61.089 -0.586 RESID 77 (I): CB 40.636 40.636 40.254 0.382 RESID 77 (I): H 8.004 8.004 9.134 -1.130 RESID 78 (G): N 119.932 119.932 116.140 3.792 RESID 78 (G): C 175.944 175.944 175.365 0.579 RESID 78 (G): CA 47.219 47.219 45.169 2.050 RESID 78 (G): H 10.183 10.183 9.073 1.110 RESID 79 (G): N 104.505 104.505 103.890 0.615 RESID 79 (G): C 173.347 173.347 174.091 -0.744 RESID 79 (G): CA 45.092 45.092 44.976 0.116 RESID 79 (G): H 8.892 8.892 8.357 0.535 RESID 80 (R): N 119.144 119.144 120.729 -1.585 RESID 80 (R): HA 4.666 4.666 4.660 0.006 RESID 80 (R): C 174.693 174.693 173.953 0.740 RESID 80 (R): CA 54.678 54.678 54.371 0.307 RESID 80 (R): CB 33.407 33.407 33.620 -0.213 RESID 80 (R): H 7.281 7.281 7.614 -0.333 RESID 81 (A): N 126.229 126.229 125.580 0.649 RESID 81 (A): HA 4.201 4.201 5.114 -0.913 RESID 81 (A): C 176.967 176.967 177.004 -0.037 RESID 81 (A): CA 51.129 51.129 50.834 0.295 RESID 81 (A): CB 19.200 19.200 20.130 -0.930 RESID 81 (A): H 8.673 8.673 8.396 0.277 RESID 82 (L): N 125.471 125.471 120.690 4.781 RESID 82 (L): HA 4.424 4.424 4.769 -0.345 RESID 82 (L): C 177.436 177.436 176.047 1.389 RESID 82 (L): CA 56.150 56.150 54.352 1.798 RESID 82 (L): CB 43.273 43.273 42.537 0.736 RESID 82 (L): H 8.702 8.702 8.106 0.596 RESID 83 (K): N 123.609 123.609 122.091 1.518 RESID 83 (K): HA 5.005 5.005 5.268 -0.263 RESID 83 (K): C 174.759 174.759 175.189 -0.430 RESID 83 (K): CA 54.785 54.785 54.035 0.750 RESID 83 (K): CB 34.446 34.446 34.880 -0.435 RESID 83 (K): H 7.853 7.853 8.715 -0.862 RESID 84 (I): N 125.547 125.547 128.065 -2.518 RESID 84 (I): HA 5.699 5.699 5.446 0.253 RESID 84 (I): C 174.989 174.989 175.517 -0.528 RESID 84 (I): CA 58.419 58.419 60.175 -1.756 RESID 84 (I): CB 40.367 40.367 40.624 -0.257 RESID 84 (I): H 8.719 8.719 8.881 -0.162 RESID 85 (D): N 124.650 124.650 125.817 -1.167 RESID 85 (D): HA 5.004 5.004 5.033 -0.029 RESID 85 (D): C 175.302 175.302 174.460 0.842 RESID 85 (D): CA 52.481 52.481 52.033 0.448 RESID 85 (D): CB 45.469 45.469 44.593 0.876 RESID 85 (D): H 8.826 8.826 9.144 -0.318 RESID 86 (H): N 121.936 121.936 117.307 4.629 RESID 86 (H): HA 4.703 4.703 5.351 -0.648 RESID 86 (H): C 175.216 175.216 175.120 0.096 RESID 86 (H): CA 57.944 57.944 56.115 1.829 RESID 86 (H): CB 31.480 31.480 32.822 -1.342 RESID 86 (H): H 8.909 8.909 8.734 0.175 RESID 87 (T): N 116.612 116.612 115.039 1.573 RESID 87 (T): HA 4.688 4.688 4.718 -0.030 RESID 87 (T): CA 61.030 61.030 61.234 -0.204 RESID 87 (T): CB 69.903 69.903 71.205 -1.302 RESID 87 (T): H 8.521 8.521 9.253 -0.732 RESID 88 (F): N 123.233 123.233 124.667 -1.434 RESID 88 (F): HA 5.294 5.294 4.910 0.384 RESID 88 (F): C 176.452 176.452 173.864 2.588 RESID 88 (F): CA 55.933 55.933 56.939 -1.006 RESID 88 (F): CB 41.113 41.113 40.532 0.581 RESID 88 (F): H 8.145 8.145 8.784 -0.639 RESID 89 (Y): N 122.872 122.872 127.512 -4.640 RESID 89 (Y): HA 4.074 4.074 4.507 -0.433 RESID 89 (Y): C 173.089 173.089 173.769 -0.680 RESID 89 (Y): CA 57.529 57.529 56.915 0.614 RESID 89 (Y): CB 39.808 39.808 40.533 -0.725 RESID 89 (Y): H 8.242 8.242 7.954 0.288 RESID 90 (R): N 128.867 128.867 127.585 1.282 RESID 90 (R): HA 4.429 4.429 4.135 0.294 RESID 90 (R): CA 51.568 51.568 51.655 -0.087 RESID 90 (R): CB 30.994 30.994 29.703 1.291 RESID 90 (R): H 7.018 7.018 7.858 -0.840 RESID 91 (P): HA 4.190 4.190 3.621 0.569 RESID 91 (P): C 176.284 176.284 176.001 0.283 RESID 91 (P): CA 62.489 62.489 61.964 0.525 RESID 91 (P): CB 33.047 33.047 31.301 1.746 RESID 92 (K): N 119.987 119.987 124.613 -4.626 RESID 92 (K): HA 4.682 4.682 4.020 0.662 RESID 92 (K): CA 54.687 54.687 56.672 -1.985 RESID 92 (K): CB 35.059 35.059 33.195 1.864 RESID 92 (K): H 8.672 8.672 7.661 1.011 RESID 93 (R): HA 4.174 4.174 4.141 0.033 RESID 93 (R): C 178.848 178.848 178.165 0.683 RESID 93 (R): CA 59.192 59.192 58.288 0.903 RESID 93 (R): CB 29.796 29.796 29.339 0.457 RESID 94 (S): N 112.252 112.252 114.522 -2.270 RESID 94 (S): HA 4.266 4.266 4.301 -0.035 RESID 94 (S): C 175.827 175.827 175.303 0.524 RESID 94 (S): CA 60.087 60.087 60.255 -0.168 RESID 94 (S): CB 62.266 62.266 62.951 -0.685 RESID 94 (S): H 8.353 8.353 8.225 0.128 RESID 95 (L): N 122.261 122.261 121.670 0.591 RESID 95 (L): HA 4.665 4.665 4.744 -0.079 RESID 95 (L): C 175.444 175.444 177.062 -1.618 RESID 95 (L): CA 54.104 54.104 53.471 0.633 RESID 95 (L): CB 41.912 41.912 41.486 0.426 RESID 95 (L): H 7.229 7.229 7.915 -0.686 RESID 96 (Q): N 118.873 118.873 120.247 -1.374 RESID 96 (Q): HA 4.093 4.093 4.242 -0.149 RESID 96 (Q): C 177.668 177.668 177.428 0.240 RESID 96 (Q): CA 60.710 60.710 58.995 1.715 RESID 96 (Q): CB 28.981 28.981 28.088 0.893 RESID 96 (Q): H 7.390 7.390 7.582 -0.192 RESID 97 (K): N 116.416 116.416 119.813 -3.397 RESID 97 (K): HA 4.117 4.117 4.068 0.049 RESID 97 (K): C 179.237 179.237 179.179 0.058 RESID 97 (K): CA 59.393 59.393 58.585 0.808 RESID 97 (K): CB 31.516 31.516 31.570 -0.054 RESID 97 (K): H 8.595 8.595 8.241 0.354 RESID 98 (Y): N 123.922 123.922 121.525 2.397 RESID 98 (Y): HA 4.137 4.137 4.119 0.018 RESID 98 (Y): C 177.309 177.309 177.701 -0.392 RESID 98 (Y): CA 62.229 62.229 61.431 0.798 RESID 98 (Y): CB 37.290 37.290 38.130 -0.840 RESID 98 (Y): H 7.558 7.558 8.042 -0.484 RESID 99 (Y): N 118.047 118.047 117.664 0.383 RESID 99 (Y): HA 5.108 5.108 3.882 1.226 RESID 99 (Y): CA 57.898 57.898 62.061 -4.163 RESID 99 (Y): CB 37.222 37.222 38.162 -0.940 RESID 99 (Y): H 8.624 8.624 7.555 1.069 RESID 100 (E): N 118.804 118.804 118.878 -0.074 RESID 100 (E): HA 4.066 4.066 3.953 0.113 RESID 100 (E): C 178.595 178.595 178.432 0.163 RESID 100 (E): CA 59.485 59.485 59.364 0.121 RESID 100 (E): CB 29.795 29.795 29.146 0.649 RESID 100 (E): H 8.348 8.348 8.738 -0.390 RESID 101 (A): N 123.315 123.315 122.050 1.265 RESID 101 (A): HA 4.295 4.295 4.046 0.249 RESID 101 (A): C 181.438 181.438 179.815 1.623 RESID 101 (A): CA 54.858 54.858 54.866 -0.008 RESID 101 (A): CB 18.677 18.677 18.428 0.249 RESID 101 (A): H 7.963 7.963 7.872 0.091 RESID 102 (V): N 120.092 120.092 118.596 1.496 RESID 102 (V): HA 3.777 3.777 3.598 0.179 RESID 102 (V): C 176.958 176.958 178.294 -1.336 RESID 102 (V): CA 67.405 67.405 65.900 1.505 RESID 102 (V): CB 31.836 31.836 31.142 0.694 RESID 102 (V): H 8.321 8.321 7.560 0.761 RESID 103 (K): N 120.226 120.226 118.240 1.986 RESID 103 (K): HA 3.926 3.926 4.040 -0.114 RESID 103 (K): C 178.354 178.354 178.579 -0.225 RESID 103 (K): CA 59.683 59.683 59.293 0.390 RESID 103 (K): CB 32.176 32.176 31.811 0.365 RESID 103 (K): H 8.266 8.266 7.911 0.355 RESID 104 (E): N 116.521 116.521 119.963 -3.442 RESID 104 (E): HA 3.961 3.961 4.048 -0.087 RESID 104 (E): C 178.628 178.628 178.969 -0.341 RESID 104 (E): CA 59.110 59.110 59.331 -0.221 RESID 104 (E): CB 29.725 29.725 29.028 0.697 RESID 104 (E): H 8.027 8.027 8.645 -0.618 RESID 105 (E): N 118.569 118.569 117.798 0.771 RESID 105 (E): HA 3.900 3.900 4.236 -0.336 RESID 105 (E): C 178.399 178.399 178.562 -0.163 RESID 105 (E): CA 58.265 58.265 57.611 0.653 RESID 105 (E): CB 29.773 29.773 29.632 0.141 RESID 105 (E): H 7.225 7.225 7.790 -0.565 RESID 106 (L): N 116.938 116.938 119.226 -2.288 RESID 106 (L): HA 4.033 4.033 4.165 -0.132 RESID 106 (L): C 179.770 179.770 178.937 0.833 RESID 106 (L): CA 56.925 56.925 57.173 -0.248 RESID 106 (L): CB 40.285 40.285 42.091 -1.806 RESID 106 (L): H 8.273 8.273 7.252 1.021 RESID 107 (D): N 119.855 119.855 118.390 1.465 RESID 107 (D): HA 4.548 4.548 4.208 0.340 RESID 107 (D): C 177.891 177.891 177.767 0.124 RESID 107 (D): CA 55.933 55.933 57.363 -1.430 RESID 107 (D): CB 40.714 40.714 40.732 -0.018 RESID 107 (D): H 8.286 8.286 8.699 -0.413 RESID 108 (R): N 118.853 118.853 115.891 2.962 RESID 108 (R): HA 4.081 4.081 4.081 0.000 RESID 108 (R): C 177.325 177.325 177.110 0.215 RESID 108 (R): CA 58.009 58.009 58.167 -0.158 RESID 108 (R): CB 30.404 30.404 29.855 0.549 RESID 108 (R): H 7.406 7.406 8.145 -0.739 RESID 109 (D): N 119.636 119.636 115.107 4.529 RESID 109 (D): HA 4.535 4.535 4.684 -0.149 RESID 109 (D): C 176.758 176.758 177.254 -0.496 RESID 109 (D): CA 55.238 55.238 53.988 1.250 RESID 109 (D): CB 40.745 40.745 41.749 -1.004 RESID 109 (D): H 7.853 7.853 7.809 0.044 RESID 110 (I): N 119.905 119.905 118.488 1.417 RESID 110 (I): HA 4.104 4.104 3.985 0.119 RESID 110 (I): C 176.642 176.642 176.594 0.048 RESID 110 (I): CA 61.776 61.776 62.531 -0.755 RESID 110 (I): CB 38.454 38.454 38.751 -0.297 RESID 110 (I): H 7.623 7.623 7.325 0.298 RESID 111 (V): N 122.938 122.938 119.883 3.055 RESID 111 (V): HA 4.078 4.078 4.037 0.041 RESID 111 (V): C 176.668 176.668 175.292 1.376 RESID 111 (V): CA 63.037 63.037 62.014 1.023 RESID 111 (V): CB 32.482 32.482 33.800 -1.318 RESID 111 (V): H 8.043 8.043 7.978 0.065 RESID 112 (S): N 118.345 118.345 118.465 -0.120 RESID 112 (S): HA 4.417 4.417 4.432 -0.015 RESID 112 (S): C 174.925 174.925 174.192 0.733 RESID 112 (S): CA 58.848 58.848 59.442 -0.594 RESID 112 (S): CB 63.551 63.551 62.541 1.010 RESID 112 (S): H 8.210 8.210 8.432 -0.222 RESID 113 (K): N 122.729 122.729 125.100 -2.371 RESID 113 (K): HA 4.318 4.318 4.326 -0.008 RESID 113 (K): CA 56.596 56.596 56.429 0.167 RESID 113 (K): CB 32.846 32.846 33.274 -0.428 RESID 113 (K): H 8.295 8.295 8.105 0.190 RESID 114 (N): N 119.243 119.243 118.848 0.395 RESID 114 (N): HA 4.678 4.678 4.582 0.096 RESID 114 (N): CA 53.483 53.483 53.983 -0.500 RESID 114 (N): CB 38.858 38.858 37.916 0.942 RESID 114 (N): H 8.372 8.372 7.996 0.376 RESID 115 (N): N 119.155 119.155 120.615 -1.460 RESID 115 (N): HA 4.682 4.682 4.680 0.002 RESID 115 (N): C 174.877 174.877 174.564 0.313 RESID 115 (N): CA 53.483 53.483 53.330 0.153 RESID 115 (N): CB 38.858 38.858 39.584 -0.726 RESID 115 (N): H 8.372 8.372 7.858 0.514 RESID 116 (A): N 123.743 123.743 128.312 -4.569 RESID 116 (A): HA 4.329 4.329 4.675 -0.346 RESID 116 (A): C 177.574 177.574 176.716 0.858 RESID 116 (A): CA 52.693 52.693 52.005 0.688 RESID 116 (A): CB 19.347 19.347 18.261 1.086 RESID 116 (A): H 8.116 8.116 8.691 -0.575 RESID 117 (E): N 120.161 120.161 122.356 -2.195 RESID 117 (E): HA 4.273 4.273 4.608 -0.335 RESID 117 (E): C 175.557 175.557 175.191 0.366 RESID 117 (E): CA 56.659 56.659 55.759 0.900 RESID 117 (E): CB 30.154 30.154 33.873 -3.719 RESID 117 (E): H 8.220 8.220 7.981 0.239 N HA C CA CB H RESID 3 (M): -5.659 -0.077 0.588 -0.284 -0.492 -0.223 RESID 4 (G): -2.599 ----- -0.537 -0.661 ----- -1.422 RESID 5 (N): -1.283 0.048 0.031 -1.316 0.713 -0.384 RESID 6 (E): 2.411 0.006 0.704 -0.319 -0.391 0.273 RESID 7 (Y): 2.875 -0.051 0.953 0.334 -2.683 0.285 RESID 8 (K): 1.771 0.193 -0.289 0.168 0.217 -0.710 RESID 9 (D): 1.334 -0.004 0.129 -0.392 1.096 -0.141 RESID 10 (N): 0.904 -0.218 ----- -0.017 -0.160 0.378 RESID 11 (A): ----- 0.240 ----- -0.155 -0.281 ----- RESID 12 (Y): 1.211 0.251 2.209 -1.405 3.335 0.476 RESID 13 (I): -6.449 0.256 -0.340 0.691 -0.380 -0.010 RESID 14 (Y): -3.808 -0.139 -0.991 -1.297 0.628 0.409 RESID 15 (I): -0.857 -0.838 -0.806 0.007 0.743 -0.107 RESID 16 (G): 0.902 ----- 0.258 0.325 ----- 0.741 RESID 17 (N): -0.937 0.224 0.032 -0.587 -0.333 0.401 RESID 18 (L): -4.066 -0.298 1.409 -0.691 -0.518 0.342 RESID 19 (N): 3.089 -0.189 1.287 0.478 -0.329 0.215 RESID 20 (R): 6.524 -0.143 -0.665 -0.046 -0.378 0.100 RESID 21 (E): 2.788 0.060 0.962 0.792 1.810 0.842 RESID 22 (L): -5.590 0.049 1.728 0.901 -0.230 -0.271 RESID 23 (T): -3.382 -0.456 -0.253 0.518 0.870 -0.565 RESID 24 (E): -2.221 -0.441 -0.042 2.956 -1.871 0.863 RESID 25 (G): -2.658 ----- -0.937 0.543 ----- -0.226 RESID 26 (D): 0.798 0.155 -0.490 0.008 1.111 0.250 RESID 27 (I): -1.954 -0.224 0.304 1.169 -0.031 0.987 RESID 28 (L): -1.714 -0.144 0.513 0.490 1.688 0.148 RESID 29 (T): 7.204 0.095 -1.156 0.445 -0.320 0.756 RESID 30 (V): -3.060 0.077 2.211 -0.369 0.909 0.118 RESID 31 (F): -5.314 -0.575 1.443 2.285 -0.923 -0.301 RESID 32 (S): 2.589 0.821 -3.946 1.956 1.323 -0.267 RESID 33 (E): -0.866 -1.751 -2.697 1.543 -1.490 -0.538 RESID 34 (Y): -10.180 -0.386 -1.721 0.538 1.037 -1.138 RESID 35 (G): -3.996 ----- -2.204 -0.050 ----- -0.420 RESID 36 (V): -0.864 -0.053 ----- 0.219 0.474 0.362 RESID 37 (P): ----- 0.267 ----- -0.416 -0.092 ----- RESID 38 (V): -1.500 0.391 ----- -1.999 0.270 1.128 RESID 39 (D): -2.569 -0.233 0.668 0.658 -0.788 -0.394 RESID 40 (V): -1.620 -0.102 -3.024 -0.006 -0.118 -0.829 RESID 41 (I): 0.359 0.246 2.216 2.734 1.567 -0.185 RESID 42 (L): 2.175 -0.221 -1.185 0.161 -0.131 0.060 RESID 43 (S): 0.805 -0.610 0.146 1.879 0.405 -0.716 RESID 44 (R): 1.524 -0.072 -0.855 -0.692 1.692 0.336 RESID 45 (D): 2.045 -0.337 0.619 1.246 0.264 0.190 RESID 46 (E): 2.047 -0.151 -1.363 0.269 -0.283 0.222 RESID 47 (N): -1.561 0.223 -0.531 -0.176 0.943 0.168 RESID 48 (T): -5.783 0.063 0.614 -1.152 1.391 0.339 RESID 49 (G): 2.285 ----- -0.085 0.088 ----- 0.930 RESID 50 (E): 1.868 -0.258 0.229 2.109 0.108 -0.127 RESID 51 (S): -1.521 0.006 1.612 -0.982 1.234 0.060 RESID 52 (Q): -0.958 0.019 1.126 -0.479 0.457 0.055 RESID 53 (G): 0.173 ----- -1.248 1.652 ----- 0.343 RESID 54 (F): -6.924 0.143 -1.860 -0.190 -2.164 -0.407 RESID 55 (A): 1.429 0.102 -1.493 -1.283 3.049 0.200 RESID 56 (Y): -1.895 -0.188 0.936 -0.987 -0.672 -0.152 RESID 57 (L): 0.802 -0.539 -1.845 0.829 0.332 -0.313 RESID 58 (K): 5.801 -0.269 0.990 -0.700 0.972 -0.966 RESID 59 (Y): 2.153 0.472 ----- 1.058 1.315 0.748 RESID 60 (E): -7.393 -0.394 -0.095 2.932 2.542 0.718 RESID 61 (D): -7.327 0.193 0.948 -3.759 1.586 -0.293 RESID 62 (Q): -0.396 0.065 1.562 -0.556 -0.960 0.045 RESID 63 (R): 1.368 -0.494 -0.237 0.584 ----- 0.819 RESID 64 (S): -1.534 -0.459 -0.589 1.932 ----- -0.742 RESID 65 (T): -8.972 -0.230 -0.848 -1.151 -0.419 0.126 RESID 66 (I): 0.873 -0.169 -0.442 -0.918 0.684 -1.293 RESID 67 (L): -6.848 -0.112 1.713 0.058 0.747 -1.037 RESID 68 (A): -0.743 -0.122 -0.465 0.716 1.150 0.711 RESID 69 (V): 1.054 -0.339 0.539 -0.137 0.156 0.628 RESID 70 (D): -0.300 -0.357 1.067 0.385 -1.762 -0.111 RESID 71 (N): -4.553 0.194 -0.200 1.046 1.926 -0.342 RESID 72 (L): -2.065 0.478 1.339 -1.144 0.805 0.653 RESID 73 (N): 1.236 -0.215 0.704 1.856 1.369 -0.583 RESID 74 (G): 1.276 ----- -1.044 0.845 ----- 0.924 RESID 75 (F): 0.386 -0.141 0.427 0.299 1.180 0.189 RESID 76 (K): -0.130 -0.232 -0.425 0.812 0.003 -0.148 RESID 77 (I): -6.927 0.077 1.683 -0.586 0.382 -1.130 RESID 78 (G): 3.792 ----- 0.579 2.050 ----- 1.110 RESID 79 (G): 0.615 ----- -0.744 0.116 ----- 0.535 RESID 80 (R): -1.585 0.006 0.740 0.307 -0.213 -0.333 RESID 81 (A): 0.649 -0.913 -0.037 0.295 -0.930 0.277 RESID 82 (L): 4.781 -0.345 1.389 1.798 0.736 0.596 RESID 83 (K): 1.518 -0.263 -0.430 0.750 -0.435 -0.862 RESID 84 (I): -2.518 0.253 -0.528 -1.756 -0.257 -0.162 RESID 85 (D): -1.167 -0.029 0.842 0.448 0.876 -0.318 RESID 86 (H): 4.629 -0.648 0.096 1.829 -1.342 0.175 RESID 87 (T): 1.573 -0.030 ----- -0.204 -1.302 -0.732 RESID 88 (F): -1.434 0.384 2.588 -1.006 0.581 -0.639 RESID 89 (Y): -4.640 -0.433 -0.680 0.614 -0.725 0.288 RESID 90 (R): 1.282 0.294 ----- -0.087 1.291 -0.840 RESID 91 (P): ----- 0.569 0.283 0.525 1.746 ----- RESID 92 (K): -4.626 0.662 ----- -1.985 1.864 1.011 RESID 93 (R): ----- 0.033 0.683 0.903 0.457 ----- RESID 94 (S): -2.270 -0.035 0.524 -0.168 -0.685 0.128 RESID 95 (L): 0.591 -0.079 -1.618 0.633 0.426 -0.686 RESID 96 (Q): -1.374 -0.149 0.240 1.715 0.893 -0.192 RESID 97 (K): -3.397 0.049 0.058 0.808 -0.054 0.354 RESID 98 (Y): 2.397 0.018 -0.392 0.798 -0.840 -0.484 RESID 99 (Y): 0.383 1.226 ----- -4.163 -0.940 1.069 RESID 100 (E): -0.074 0.113 0.163 0.121 0.649 -0.390 RESID 101 (A): 1.265 0.249 1.623 -0.008 0.249 0.091 RESID 102 (V): 1.496 0.179 -1.336 1.505 0.694 0.761 RESID 103 (K): 1.986 -0.114 -0.225 0.390 0.365 0.355 RESID 104 (E): -3.442 -0.087 -0.341 -0.221 0.697 -0.618 RESID 105 (E): 0.771 -0.336 -0.163 0.653 0.141 -0.565 RESID 106 (L): -2.288 -0.132 0.833 -0.248 -1.806 1.021 RESID 107 (D): 1.465 0.340 0.124 -1.430 -0.018 -0.413 RESID 108 (R): 2.962 0.000 0.215 -0.158 0.549 -0.739 RESID 109 (D): 4.529 -0.149 -0.496 1.250 -1.004 0.044 RESID 110 (I): 1.417 0.119 0.048 -0.755 -0.297 0.298 RESID 111 (V): 3.055 0.041 1.376 1.023 -1.318 0.065 RESID 112 (S): -0.120 -0.015 0.733 -0.594 1.010 -0.222 RESID 113 (K): -2.371 -0.008 ----- 0.167 -0.428 0.190 RESID 114 (N): 0.395 0.096 ----- -0.500 0.942 0.376 RESID 115 (N): -1.460 0.002 0.313 0.153 -0.726 0.514 RESID 116 (A): -4.569 -0.346 0.858 0.688 1.086 -0.575 RESID 117 (E): -2.195 -0.335 0.366 0.900 -3.719 0.239 DATA CS_STAT_INFO N RMS: 3.303 ppm Count: 111 Average Difference: 0.657 +/- 3.251 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 125 Average Difference: 0.034 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.138 ppm Count: 104 Average Difference: -0.075 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 116 Average Difference: -0.206 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 1.140 ppm Count: 105 Average Difference: -0.214 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 111 Average Difference: -0.016 +/- 0.575 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.832 -0.492 RESID 2 (A): C 177.830 177.830 176.029 1.801 RESID 2 (A): CA 52.693 52.693 51.675 1.018 RESID 2 (A): CB 19.359 19.359 18.840 0.519 RESID 3 (M): N 119.580 119.580 119.737 -0.157 RESID 3 (M): HA 4.482 4.482 4.965 -0.483 RESID 3 (M): C 176.714 176.714 175.223 1.491 RESID 3 (M): CA 55.590 55.590 55.013 0.577 RESID 3 (M): CB 32.922 32.922 34.576 -1.654 RESID 3 (M): H 8.451 8.451 8.054 0.397 RESID 4 (G): N 109.951 109.951 108.412 1.539 RESID 4 (G): C 174.082 174.082 172.608 1.474 RESID 4 (G): CA 45.466 45.466 45.144 0.322 RESID 4 (G): H 8.400 8.400 8.348 0.052 RESID 5 (N): N 118.667 118.667 115.757 2.910 RESID 5 (N): HA 4.684 4.684 4.708 -0.024 RESID 5 (N): C 175.489 175.489 175.735 -0.246 RESID 5 (N): CA 53.501 53.501 53.659 -0.158 RESID 5 (N): CB 38.966 38.966 39.478 -0.513 RESID 5 (N): H 8.378 8.378 8.420 -0.042 RESID 6 (E): N 120.908 120.908 119.558 1.350 RESID 6 (E): HA 4.166 4.166 4.089 0.077 RESID 6 (E): C 176.336 176.336 177.045 -0.709 RESID 6 (E): CA 57.269 57.269 57.103 0.166 RESID 6 (E): CB 29.736 29.736 29.133 0.603 RESID 6 (E): H 8.620 8.620 8.410 0.210 RESID 7 (Y): N 120.339 120.339 118.715 1.624 RESID 7 (Y): HA 4.500 4.500 4.472 0.028 RESID 7 (Y): C 175.808 175.808 175.614 0.194 RESID 7 (Y): CA 58.151 58.151 57.434 0.717 RESID 7 (Y): CB 38.194 38.194 35.849 2.345 RESID 7 (Y): H 8.045 8.045 7.827 0.218 RESID 8 (K): N 121.700 121.700 123.383 -1.683 RESID 8 (K): HA 4.150 4.150 4.496 -0.346 RESID 8 (K): C 175.868 175.868 177.035 -1.167 RESID 8 (K): CA 56.562 56.562 57.226 -0.664 RESID 8 (K): CB 33.158 33.158 34.091 -0.933 RESID 8 (K): H 7.829 7.829 8.177 -0.348 RESID 9 (D): N 119.811 119.811 120.411 -0.600 RESID 9 (D): HA 4.638 4.638 4.663 -0.025 RESID 9 (D): C 175.972 175.972 176.185 -0.213 RESID 9 (D): CA 54.624 54.624 55.277 -0.653 RESID 9 (D): CB 41.539 41.539 41.234 0.305 RESID 9 (D): H 8.137 8.137 8.544 -0.407 RESID 10 (N): N 119.794 119.794 119.446 0.348 RESID 10 (N): HA 4.972 4.972 5.106 -0.134 RESID 10 (N): CA 52.845 52.845 53.663 -0.817 RESID 10 (N): CB 38.759 38.759 37.628 1.131 RESID 10 (N): H 8.292 8.292 8.481 -0.189 RESID 11 (A): HA 4.603 4.603 4.559 0.044 RESID 11 (A): CA 53.249 53.249 52.550 0.699 RESID 11 (A): CB 19.188 19.188 19.704 -0.516 RESID 12 (Y): N 118.889 118.889 118.569 0.320 RESID 12 (Y): HA 5.144 5.144 5.347 -0.203 RESID 12 (Y): C 177.773 177.773 174.956 2.817 RESID 12 (Y): CA 57.183 57.183 57.360 -0.177 RESID 12 (Y): CB 42.582 42.582 40.585 1.997 RESID 12 (Y): H 8.057 8.057 7.533 0.524 RESID 13 (I): N 112.765 112.765 118.809 -6.044 RESID 13 (I): HA 5.154 5.154 5.051 0.103 RESID 13 (I): C 174.312 174.312 174.664 -0.352 RESID 13 (I): CA 60.036 60.036 59.167 0.869 RESID 13 (I): CB 39.896 39.896 40.626 -0.730 RESID 13 (I): H 9.310 9.310 9.344 -0.034 RESID 14 (Y): N 124.417 124.417 128.449 -4.032 RESID 14 (Y): HA 4.707 4.707 4.977 -0.270 RESID 14 (Y): C 173.058 173.058 174.079 -1.021 RESID 14 (Y): CA 56.212 56.212 57.693 -1.481 RESID 14 (Y): CB 40.219 40.219 39.464 0.755 RESID 14 (Y): H 9.252 9.252 8.892 0.360 RESID 15 (I): N 127.660 127.660 128.766 -1.106 RESID 15 (I): HA 4.265 4.265 5.126 -0.861 RESID 15 (I): C 173.705 173.705 174.562 -0.857 RESID 15 (I): CA 59.486 59.486 59.548 -0.062 RESID 15 (I): CB 40.002 40.002 39.065 0.937 RESID 15 (I): H 8.558 8.558 8.801 -0.243 RESID 16 (G): N 112.792 112.792 112.086 0.706 RESID 16 (G): C 173.110 173.110 172.824 0.286 RESID 16 (G): CA 43.249 43.249 42.833 0.416 RESID 16 (G): H 9.516 9.516 8.773 0.743 RESID 17 (N): N 115.139 115.139 115.662 -0.523 RESID 17 (N): HA 4.396 4.396 4.115 0.281 RESID 17 (N): C 174.854 174.854 174.269 0.585 RESID 17 (N): CA 53.236 53.236 53.780 -0.544 RESID 17 (N): CB 37.933 37.933 38.078 -0.145 RESID 17 (N): H 8.511 8.511 7.959 0.552 RESID 18 (L): N 114.660 114.660 118.461 -3.801 RESID 18 (L): HA 4.036 4.036 4.289 -0.253 RESID 18 (L): C 178.161 178.161 176.481 1.680 RESID 18 (L): CA 53.884 53.884 54.351 -0.467 RESID 18 (L): CB 42.562 42.562 43.298 -0.736 RESID 18 (L): H 7.839 7.839 7.559 0.280 RESID 19 (N): N 122.707 122.707 117.460 5.247 RESID 19 (N): HA 4.363 4.363 4.564 -0.201 RESID 19 (N): C 178.037 178.037 176.569 1.468 RESID 19 (N): CA 54.604 54.604 53.868 0.736 RESID 19 (N): CB 38.812 38.812 39.472 -0.660 RESID 19 (N): H 8.779 8.779 8.237 0.542 RESID 20 (R): N 128.724 128.724 119.663 9.061 RESID 20 (R): HA 3.853 3.853 4.093 -0.240 RESID 20 (R): C 175.612 175.612 176.267 -0.655 RESID 20 (R): CA 58.774 58.774 58.174 0.600 RESID 20 (R): CB 29.684 29.684 30.330 -0.646 RESID 20 (R): H 8.954 8.954 8.649 0.305 RESID 21 (E): N 117.609 117.609 115.554 2.055 RESID 21 (E): HA 4.273 4.273 4.196 0.077 RESID 21 (E): C 177.285 177.285 175.940 1.345 RESID 21 (E): CA 56.782 56.782 56.099 0.683 RESID 21 (E): CB 30.498 30.498 28.988 1.510 RESID 21 (E): H 9.092 9.092 8.204 0.888 RESID 22 (L): N 116.169 116.169 121.487 -5.318 RESID 22 (L): HA 4.556 4.556 4.485 0.071 RESID 22 (L): C 178.328 178.328 176.942 1.386 RESID 22 (L): CA 55.656 55.656 54.685 0.971 RESID 22 (L): CB 42.226 42.226 42.020 0.206 RESID 22 (L): H 7.208 7.208 7.222 -0.014 RESID 23 (T): N 113.733 113.733 116.931 -3.198 RESID 23 (T): HA 4.349 4.349 4.618 -0.269 RESID 23 (T): C 175.225 175.225 175.405 -0.180 RESID 23 (T): CA 59.960 59.960 59.204 0.756 RESID 23 (T): CB 72.172 72.172 71.402 0.770 RESID 23 (T): H 8.732 8.732 9.112 -0.380 RESID 24 (E): N 119.838 119.838 122.633 -2.795 RESID 24 (E): HA 3.657 3.657 3.889 -0.232 RESID 24 (E): C 178.983 178.983 178.709 0.274 RESID 24 (E): CA 63.571 63.571 60.461 3.110 RESID 24 (E): CB 27.346 27.346 28.997 -1.651 RESID 24 (E): H 9.761 9.761 8.941 0.820 RESID 25 (G): N 104.462 104.462 106.192 -1.730 RESID 25 (G): C 175.139 175.139 175.724 -0.585 RESID 25 (G): CA 47.605 47.605 46.848 0.757 RESID 25 (G): H 8.486 8.486 7.802 0.684 RESID 26 (D): N 123.296 123.296 123.671 -0.375 RESID 26 (D): HA 4.570 4.570 4.411 0.159 RESID 26 (D): C 178.135 178.135 178.490 -0.355 RESID 26 (D): CA 57.812 57.812 57.674 0.138 RESID 26 (D): CB 41.885 41.885 40.784 1.101 RESID 26 (D): H 7.960 7.960 7.683 0.277 RESID 27 (I): N 118.853 118.853 120.282 -1.429 RESID 27 (I): HA 3.607 3.607 3.424 0.183 RESID 27 (I): C 178.424 178.424 177.947 0.477 RESID 27 (I): CA 65.741 65.741 64.892 0.849 RESID 27 (I): CB 37.712 37.712 37.584 0.128 RESID 27 (I): H 8.159 8.159 7.569 0.590 RESID 28 (L): N 118.549 118.549 120.109 -1.560 RESID 28 (L): HA 3.904 3.904 3.803 0.101 RESID 28 (L): C 180.057 180.057 179.111 0.946 RESID 28 (L): CA 58.531 58.531 58.237 0.294 RESID 28 (L): CB 41.945 41.945 41.349 0.596 RESID 28 (L): H 8.414 8.414 8.189 0.225 RESID 29 (T): N 122.156 122.156 114.987 7.169 RESID 29 (T): HA 4.032 4.032 3.979 0.053 RESID 29 (T): C 175.113 175.113 176.418 -1.305 RESID 29 (T): CA 66.754 66.754 66.238 0.516 RESID 29 (T): CB 68.490 68.490 68.773 -0.283 RESID 29 (T): H 8.715 8.715 7.963 0.752 RESID 30 (V): N 116.487 116.487 118.067 -1.580 RESID 30 (V): HA 3.831 3.831 4.061 -0.230 RESID 30 (V): C 179.968 179.968 177.970 1.998 RESID 30 (V): CA 65.515 65.515 65.152 0.363 RESID 30 (V): CB 33.044 33.044 31.365 1.679 RESID 30 (V): H 7.713 7.713 7.965 -0.252 RESID 31 (F): N 113.658 113.658 119.569 -5.911 RESID 31 (F): HA 3.867 3.867 4.476 -0.609 RESID 31 (F): C 179.577 179.577 177.878 1.699 RESID 31 (F): CA 62.403 62.403 57.282 5.121 RESID 31 (F): CB 37.313 37.313 37.993 -0.680 RESID 31 (F): H 8.876 8.876 8.642 0.234 RESID 32 (S): N 118.635 118.635 115.602 3.033 RESID 32 (S): HA 5.381 5.381 4.620 0.761 RESID 32 (S): C 172.662 172.662 176.648 -3.986 RESID 32 (S): CA 61.338 61.338 59.270 2.068 RESID 32 (S): CB 63.875 63.875 62.526 1.349 RESID 32 (S): H 8.106 8.106 8.338 -0.232 RESID 33 (E): N 121.234 121.234 123.483 -2.249 RESID 33 (E): HA 2.157 2.157 4.120 -1.963 RESID 33 (E): C 174.223 174.223 177.163 -2.940 RESID 33 (E): CA 59.640 59.640 59.000 0.640 RESID 33 (E): CB 27.831 27.831 29.966 -2.135 RESID 33 (E): H 6.964 6.964 7.684 -0.720 RESID 34 (Y): N 107.930 107.930 114.985 -7.055 RESID 34 (Y): HA 4.153 4.153 4.859 -0.706 RESID 34 (Y): C 173.208 173.208 174.413 -1.205 RESID 34 (Y): CA 57.329 57.329 55.795 1.534 RESID 34 (Y): CB 38.878 38.878 38.084 0.794 RESID 34 (Y): H 6.229 6.229 7.803 -1.574 RESID 35 (G): N 103.542 103.542 106.302 -2.760 RESID 35 (G): C 170.379 170.379 172.064 -1.685 RESID 35 (G): CA 44.679 44.679 45.298 -0.619 RESID 35 (G): H 7.257 7.257 7.205 0.052 RESID 36 (V): N 120.446 120.446 119.728 0.718 RESID 36 (V): HA 4.504 4.504 4.431 0.073 RESID 36 (V): CA 59.715 59.715 59.409 0.306 RESID 36 (V): CB 34.031 34.031 33.996 0.035 RESID 36 (V): H 8.438 8.438 8.673 -0.235 RESID 37 (P): HA 4.703 4.703 4.167 0.536 RESID 37 (P): CA 62.374 62.374 62.133 0.241 RESID 37 (P): CB 32.071 32.071 31.694 0.377 RESID 38 (V): N 113.929 113.929 117.519 -3.590 RESID 38 (V): HA 4.482 4.482 4.167 0.316 RESID 38 (V): CA 60.454 60.454 62.157 -1.703 RESID 38 (V): CB 32.504 32.504 32.877 -0.373 RESID 38 (V): H 8.966 8.966 8.719 0.247 RESID 39 (D): N 118.213 118.213 118.518 -0.305 RESID 39 (D): HA 4.675 4.675 4.927 -0.252 RESID 39 (D): C 174.637 174.637 173.757 0.880 RESID 39 (D): CA 54.688 54.688 53.345 1.343 RESID 39 (D): CB 43.807 43.807 44.558 -0.751 RESID 39 (D): H 7.500 7.500 7.707 -0.207 RESID 40 (V): N 121.576 121.576 123.540 -1.964 RESID 40 (V): HA 4.991 4.991 4.696 0.295 RESID 40 (V): C 170.562 170.562 173.823 -3.261 RESID 40 (V): CA 60.358 60.358 60.005 0.353 RESID 40 (V): CB 34.219 34.219 34.367 -0.148 RESID 40 (V): H 7.657 7.657 8.544 -0.887 RESID 41 (I): N 125.384 125.384 126.347 -0.963 RESID 41 (I): HA 4.818 4.818 4.872 -0.054 RESID 41 (I): C 175.425 175.425 173.472 1.953 RESID 41 (I): CA 61.490 61.490 59.163 2.327 RESID 41 (I): CB 42.556 42.556 40.025 2.531 RESID 41 (I): H 8.901 8.901 9.212 -0.311 RESID 42 (L): N 128.888 128.888 128.954 -0.066 RESID 42 (L): HA 4.461 4.461 4.601 -0.140 RESID 42 (L): C 174.934 174.934 175.536 -0.602 RESID 42 (L): CA 53.377 53.377 53.633 -0.256 RESID 42 (L): CB 43.539 43.539 42.606 0.933 RESID 42 (L): H 8.344 8.344 8.449 -0.105 RESID 43 (S): N 122.818 122.818 122.106 0.712 RESID 43 (S): HA 3.876 3.876 4.391 -0.515 RESID 43 (S): C 173.869 173.869 173.377 0.492 RESID 43 (S): CA 59.688 59.688 58.753 0.935 RESID 43 (S): CB 62.673 62.673 62.804 -0.131 RESID 43 (S): H 8.362 8.362 8.510 -0.148 RESID 44 (R): N 128.045 128.045 125.024 3.021 RESID 44 (R): HA 4.829 4.829 5.071 -0.242 RESID 44 (R): C 175.031 175.031 175.011 0.020 RESID 44 (R): CA 54.062 54.062 53.598 0.464 RESID 44 (R): CB 34.298 34.298 33.513 0.785 RESID 44 (R): H 8.079 8.079 7.708 0.371 RESID 45 (D): N 123.491 123.491 122.371 1.120 RESID 45 (D): HA 4.237 4.237 4.483 -0.246 RESID 45 (D): C 177.487 177.487 176.901 0.586 RESID 45 (D): CA 54.917 54.917 54.648 0.269 RESID 45 (D): CB 43.611 43.611 42.893 0.718 RESID 45 (D): H 8.663 8.663 8.608 0.055 RESID 46 (E): N 125.446 125.446 125.790 -0.344 RESID 46 (E): HA 3.907 3.907 4.020 -0.113 RESID 46 (E): C 175.655 175.655 176.663 -1.008 RESID 46 (E): CA 58.873 58.873 58.307 0.566 RESID 46 (E): CB 29.654 29.654 29.821 -0.167 RESID 46 (E): H 9.007 9.007 8.762 0.245 RESID 47 (N): N 115.343 115.343 117.044 -1.701 RESID 47 (N): HA 4.884 4.884 4.690 0.194 RESID 47 (N): C 176.665 176.665 177.104 -0.439 RESID 47 (N): CA 54.939 54.939 54.969 -0.030 RESID 47 (N): CB 40.230 40.230 39.575 0.655 RESID 47 (N): H 8.947 8.947 8.480 0.467 RESID 48 (T): N 107.604 107.604 113.051 -5.447 RESID 48 (T): HA 4.468 4.468 4.453 0.015 RESID 48 (T): C 176.465 176.465 175.766 0.699 RESID 48 (T): CA 61.555 61.555 62.556 -1.001 RESID 48 (T): CB 71.342 71.342 70.058 1.284 RESID 48 (T): H 8.450 8.450 8.758 -0.308 RESID 49 (G): N 111.809 111.809 110.085 1.724 RESID 49 (G): C 173.193 173.193 173.503 -0.310 RESID 49 (G): CA 45.723 45.723 45.590 0.133 RESID 49 (G): H 8.632 8.632 7.593 1.039 RESID 50 (E): N 120.089 120.089 116.787 3.302 RESID 50 (E): HA 4.133 4.133 4.550 -0.417 RESID 50 (E): C 176.586 176.586 175.984 0.602 RESID 50 (E): CA 56.532 56.532 54.641 1.891 RESID 50 (E): CB 31.084 31.084 30.753 0.331 RESID 50 (E): H 7.825 7.825 8.039 -0.214 RESID 51 (S): N 115.686 115.686 120.765 -5.079 RESID 51 (S): HA 4.273 4.273 4.267 0.006 RESID 51 (S): C 176.516 176.516 175.141 1.375 RESID 51 (S): CA 58.415 58.415 59.761 -1.345 RESID 51 (S): CB 64.668 64.668 63.277 1.391 RESID 51 (S): H 8.871 8.871 8.904 -0.033 RESID 52 (Q): N 123.284 123.284 124.729 -1.445 RESID 52 (Q): HA 4.491 4.491 4.369 0.122 RESID 52 (Q): C 177.471 177.471 177.211 0.260 RESID 52 (Q): CA 55.147 55.147 57.081 -1.934 RESID 52 (Q): CB 29.880 29.880 29.661 0.219 RESID 52 (Q): H 9.103 9.103 8.865 0.238 RESID 53 (G): N 105.865 105.865 107.734 -1.869 RESID 53 (G): C 172.010 172.010 172.800 -0.790 RESID 53 (G): CA 46.645 46.645 45.225 1.420 RESID 53 (G): H 8.888 8.888 8.275 0.613 RESID 54 (F): N 112.097 112.097 118.311 -6.214 RESID 54 (F): HA 5.346 5.346 5.268 0.078 RESID 54 (F): C 171.548 171.548 173.255 -1.707 RESID 54 (F): CA 55.671 55.671 56.066 -0.395 RESID 54 (F): CB 40.680 40.680 43.048 -2.368 RESID 54 (F): H 6.879 6.879 7.193 -0.314 RESID 55 (A): N 122.332 122.332 121.223 1.109 RESID 55 (A): HA 5.123 5.123 4.862 0.261 RESID 55 (A): C 173.074 173.074 174.456 -1.382 RESID 55 (A): CA 49.529 49.529 50.692 -1.163 RESID 55 (A): CB 25.739 25.739 22.669 3.070 RESID 55 (A): H 9.051 9.051 8.875 0.176 RESID 56 (Y): N 115.022 115.022 116.897 -1.875 RESID 56 (Y): HA 5.674 5.674 5.893 -0.219 RESID 56 (Y): C 175.292 175.292 174.466 0.826 RESID 56 (Y): CA 55.581 55.581 56.212 -0.631 RESID 56 (Y): CB 42.347 42.347 42.591 -0.244 RESID 56 (Y): H 9.007 9.007 9.007 -0.000 RESID 57 (L): N 122.695 122.695 121.227 1.468 RESID 57 (L): HA 4.759 4.759 5.118 -0.359 RESID 57 (L): C 172.173 172.173 174.224 -2.051 RESID 57 (L): CA 54.816 54.816 53.833 0.983 RESID 57 (L): CB 46.906 46.906 46.565 0.341 RESID 57 (L): H 8.648 8.648 9.074 -0.426 RESID 58 (K): N 125.954 125.954 122.512 3.442 RESID 58 (K): HA 4.465 4.465 4.906 -0.441 RESID 58 (K): C 174.900 174.900 174.999 -0.099 RESID 58 (K): CA 54.623 54.623 54.274 0.349 RESID 58 (K): CB 36.546 36.546 35.788 0.758 RESID 58 (K): H 7.948 7.948 8.750 -0.802 RESID 59 (Y): N 126.396 126.396 125.983 0.413 RESID 59 (Y): HA 5.100 5.100 4.483 0.617 RESID 59 (Y): CA 57.974 57.974 59.198 -1.224 RESID 59 (Y): CB 42.498 42.498 40.199 2.299 RESID 59 (Y): H 9.007 9.007 8.557 0.450 RESID 60 (E): N 120.848 120.848 121.574 -0.726 RESID 60 (E): HA 3.873 3.873 3.945 -0.072 RESID 60 (E): C 175.081 175.081 175.687 -0.606 RESID 60 (E): CA 59.053 59.053 59.269 -0.216 RESID 60 (E): CB 30.867 30.867 30.306 0.561 RESID 60 (E): H 8.973 8.973 8.728 0.245 RESID 61 (D): N 117.604 117.604 115.774 1.830 RESID 61 (D): HA 4.866 4.866 4.783 0.083 RESID 61 (D): C 176.598 176.598 177.108 -0.510 RESID 61 (D): CA 51.112 51.112 53.057 -1.945 RESID 61 (D): CB 43.424 43.424 43.154 0.270 RESID 61 (D): H 8.017 8.017 7.973 0.044 RESID 62 (Q): N 126.427 126.427 122.888 3.539 RESID 62 (Q): HA 4.270 4.270 4.116 0.154 RESID 62 (Q): C 178.514 178.514 177.505 1.009 RESID 62 (Q): CA 58.505 58.505 58.711 -0.206 RESID 62 (Q): CB 27.973 27.973 28.693 -0.720 RESID 62 (Q): H 9.007 9.007 8.804 0.203 RESID 63 (R): N 121.369 121.369 118.146 3.223 RESID 63 (R): HA 3.720 3.720 4.050 -0.330 RESID 63 (R): C 178.566 178.566 178.507 0.059 RESID 63 (R): CA 59.082 59.082 58.227 0.855 RESID 63 (R): H 9.013 9.013 9.024 -0.011 RESID 64 (S): N 115.216 115.216 114.749 0.467 RESID 64 (S): HA 3.746 3.746 4.213 -0.467 RESID 64 (S): C 175.695 175.695 175.636 0.059 RESID 64 (S): CA 63.651 63.651 60.956 2.695 RESID 64 (S): H 8.207 8.207 7.752 0.455 RESID 65 (T): N 111.402 111.402 120.179 -8.777 RESID 65 (T): HA 3.785 3.785 3.995 -0.210 RESID 65 (T): C 175.556 175.556 176.008 -0.452 RESID 65 (T): CA 66.178 66.178 66.460 -0.282 RESID 65 (T): CB 68.414 68.414 68.696 -0.282 RESID 65 (T): H 7.640 7.640 7.646 -0.006 RESID 66 (I): N 122.905 122.905 121.940 0.965 RESID 66 (I): HA 3.702 3.702 3.857 -0.155 RESID 66 (I): C 177.292 177.292 178.087 -0.795 RESID 66 (I): CA 64.254 64.254 65.127 -0.874 RESID 66 (I): CB 38.399 38.399 37.644 0.755 RESID 66 (I): H 6.702 6.702 8.423 -1.721 RESID 67 (L): N 114.425 114.425 120.522 -6.097 RESID 67 (L): HA 3.730 3.730 3.765 -0.035 RESID 67 (L): C 179.641 179.641 178.201 1.440 RESID 67 (L): CA 57.587 57.587 57.895 -0.308 RESID 67 (L): CB 41.682 41.682 41.682 -0.000 RESID 67 (L): H 6.975 6.975 7.740 -0.765 RESID 68 (A): N 120.639 120.639 121.224 -0.585 RESID 68 (A): HA 3.435 3.435 3.994 -0.559 RESID 68 (A): C 179.087 179.087 179.748 -0.661 RESID 68 (A): CA 55.736 55.736 54.793 0.943 RESID 68 (A): CB 19.013 19.013 18.188 0.825 RESID 68 (A): H 8.225 8.225 7.495 0.730 RESID 69 (V): N 118.866 118.866 116.614 2.252 RESID 69 (V): HA 3.239 3.239 3.620 -0.381 RESID 69 (V): C 178.798 178.798 177.560 1.238 RESID 69 (V): CA 67.025 67.025 66.878 0.147 RESID 69 (V): CB 31.837 31.837 31.590 0.247 RESID 69 (V): H 8.162 8.162 7.585 0.577 RESID 70 (D): N 117.230 117.230 116.865 0.365 RESID 70 (D): HA 4.054 4.054 4.586 -0.532 RESID 70 (D): C 178.297 178.297 177.121 1.176 RESID 70 (D): CA 57.269 57.269 55.829 1.440 RESID 70 (D): CB 39.622 39.622 41.656 -2.034 RESID 70 (D): H 8.262 8.262 7.641 0.621 RESID 71 (N): N 111.214 111.214 116.692 -5.478 RESID 71 (N): HA 4.863 4.863 4.586 0.277 RESID 71 (N): C 176.614 176.614 176.085 0.529 RESID 71 (N): CA 55.601 55.601 54.325 1.276 RESID 71 (N): CB 41.600 41.600 39.721 1.879 RESID 71 (N): H 7.541 7.541 8.051 -0.510 RESID 72 (L): N 116.127 116.127 117.928 -1.801 RESID 72 (L): HA 4.649 4.649 4.427 0.222 RESID 72 (L): C 177.465 177.465 175.689 1.776 RESID 72 (L): CA 54.351 54.351 54.078 0.273 RESID 72 (L): CB 42.548 42.548 42.814 -0.266 RESID 72 (L): H 8.323 8.323 7.796 0.527 RESID 73 (N): N 118.792 118.792 117.630 1.162 RESID 73 (N): HA 4.411 4.411 4.627 -0.216 RESID 73 (N): C 177.085 177.085 176.577 0.508 RESID 73 (N): CA 56.554 56.554 54.211 2.343 RESID 73 (N): CB 39.458 39.458 38.370 1.088 RESID 73 (N): H 6.965 6.965 7.608 -0.643 RESID 74 (G): N 115.779 115.779 112.328 3.451 RESID 74 (G): C 172.848 172.848 174.094 -1.246 RESID 74 (G): CA 45.758 45.758 45.017 0.741 RESID 74 (G): H 9.389 9.389 9.073 0.316 RESID 75 (F): N 123.194 123.194 122.214 0.980 RESID 75 (F): HA 4.287 4.287 4.487 -0.200 RESID 75 (F): C 174.778 174.778 174.737 0.041 RESID 75 (F): CA 58.873 58.873 58.099 0.774 RESID 75 (F): CB 41.602 41.602 40.610 0.992 RESID 75 (F): H 8.133 8.133 7.966 0.167 RESID 76 (K): N 127.364 127.364 128.845 -1.481 RESID 76 (K): HA 4.671 4.671 4.718 -0.047 RESID 76 (K): C 175.286 175.286 175.573 -0.287 RESID 76 (K): CA 56.252 56.252 55.584 0.668 RESID 76 (K): CB 33.201 33.201 32.448 0.753 RESID 76 (K): H 7.596 7.596 7.946 -0.350 RESID 77 (I): N 120.094 120.094 127.560 -7.466 RESID 77 (I): HA 4.358 4.358 4.232 0.126 RESID 77 (I): C 177.519 177.519 175.708 1.811 RESID 77 (I): CA 60.503 60.503 61.071 -0.568 RESID 77 (I): CB 40.636 40.636 40.078 0.558 RESID 77 (I): H 8.004 8.004 9.136 -1.132 RESID 78 (G): N 119.932 119.932 116.629 3.303 RESID 78 (G): C 175.944 175.944 175.164 0.780 RESID 78 (G): CA 47.219 47.219 45.120 2.099 RESID 78 (G): H 10.183 10.183 8.980 1.203 RESID 79 (G): N 104.505 104.505 102.991 1.514 RESID 79 (G): C 173.347 173.347 173.659 -0.312 RESID 79 (G): CA 45.092 45.092 44.800 0.292 RESID 79 (G): H 8.892 8.892 8.568 0.324 RESID 80 (R): N 119.144 119.144 118.215 0.929 RESID 80 (R): HA 4.666 4.666 4.660 0.006 RESID 80 (R): C 174.693 174.693 173.663 1.030 RESID 80 (R): CA 54.678 54.678 53.736 0.942 RESID 80 (R): CB 33.407 33.407 32.801 0.606 RESID 80 (R): H 7.281 7.281 7.596 -0.315 RESID 81 (A): N 126.229 126.229 123.455 2.774 RESID 81 (A): HA 4.201 4.201 5.344 -1.143 RESID 81 (A): C 176.967 176.967 176.939 0.028 RESID 81 (A): CA 51.129 51.129 50.646 0.483 RESID 81 (A): CB 19.200 19.200 20.713 -1.513 RESID 81 (A): H 8.673 8.673 8.387 0.286 RESID 82 (L): N 125.471 125.471 119.429 6.042 RESID 82 (L): HA 4.424 4.424 4.900 -0.476 RESID 82 (L): C 177.436 177.436 176.070 1.366 RESID 82 (L): CA 56.150 56.150 54.010 2.140 RESID 82 (L): CB 43.273 43.273 42.815 0.458 RESID 82 (L): H 8.702 8.702 8.726 -0.024 RESID 83 (K): N 123.609 123.609 121.930 1.679 RESID 83 (K): HA 5.005 5.005 4.775 0.230 RESID 83 (K): C 174.759 174.759 174.748 0.011 RESID 83 (K): CA 54.785 54.785 54.569 0.216 RESID 83 (K): CB 34.446 34.446 34.236 0.210 RESID 83 (K): H 7.853 7.853 8.833 -0.980 RESID 84 (I): N 125.547 125.547 128.269 -2.722 RESID 84 (I): HA 5.699 5.699 5.486 0.213 RESID 84 (I): C 174.989 174.989 175.491 -0.502 RESID 84 (I): CA 58.419 58.419 60.144 -1.725 RESID 84 (I): CB 40.367 40.367 40.496 -0.129 RESID 84 (I): H 8.719 8.719 8.708 0.011 RESID 85 (D): N 124.650 124.650 124.459 0.191 RESID 85 (D): HA 5.004 5.004 4.890 0.114 RESID 85 (D): C 175.302 175.302 174.213 1.089 RESID 85 (D): CA 52.481 52.481 52.005 0.476 RESID 85 (D): CB 45.469 45.469 44.426 1.042 RESID 85 (D): H 8.826 8.826 9.021 -0.195 RESID 86 (H): N 121.936 121.936 118.143 3.793 RESID 86 (H): HA 4.703 4.703 5.175 -0.472 RESID 86 (H): C 175.216 175.216 175.484 -0.268 RESID 86 (H): CA 57.944 57.944 56.238 1.706 RESID 86 (H): CB 31.480 31.480 31.914 -0.434 RESID 86 (H): H 8.909 8.909 8.565 0.344 RESID 87 (T): N 116.612 116.612 116.854 -0.242 RESID 87 (T): HA 4.688 4.688 4.718 -0.030 RESID 87 (T): CA 61.030 61.030 61.167 -0.137 RESID 87 (T): CB 69.903 69.903 71.022 -1.119 RESID 87 (T): H 8.521 8.521 9.264 -0.743 RESID 88 (F): N 123.233 123.233 124.713 -1.480 RESID 88 (F): HA 5.294 5.294 4.859 0.435 RESID 88 (F): C 176.452 176.452 173.241 3.211 RESID 88 (F): CA 55.933 55.933 56.950 -1.017 RESID 88 (F): CB 41.113 41.113 40.954 0.159 RESID 88 (F): H 8.145 8.145 8.509 -0.364 RESID 89 (Y): N 122.872 122.872 128.436 -5.564 RESID 89 (Y): HA 4.074 4.074 4.438 -0.364 RESID 89 (Y): C 173.089 173.089 174.384 -1.295 RESID 89 (Y): CA 57.529 57.529 57.028 0.501 RESID 89 (Y): CB 39.808 39.808 39.199 0.609 RESID 89 (Y): H 8.242 8.242 8.091 0.151 RESID 90 (R): N 128.867 128.867 129.306 -0.439 RESID 90 (R): HA 4.429 4.429 4.095 0.334 RESID 90 (R): CA 51.568 51.568 52.413 -0.845 RESID 90 (R): CB 30.994 30.994 29.353 1.641 RESID 90 (R): H 7.018 7.018 8.099 -1.081 RESID 91 (P): HA 4.190 4.190 3.776 0.414 RESID 91 (P): C 176.284 176.284 176.181 0.103 RESID 91 (P): CA 62.489 62.489 62.196 0.293 RESID 91 (P): CB 33.047 33.047 31.828 1.219 RESID 92 (K): N 119.987 119.987 123.758 -3.771 RESID 92 (K): HA 4.682 4.682 4.337 0.345 RESID 92 (K): CA 54.687 54.687 56.055 -1.368 RESID 92 (K): CB 35.059 35.059 33.074 1.986 RESID 92 (K): H 8.672 8.672 8.574 0.098 RESID 93 (R): HA 4.174 4.174 4.226 -0.052 RESID 93 (R): C 178.848 178.848 177.559 1.289 RESID 93 (R): CA 59.192 59.192 58.622 0.570 RESID 93 (R): CB 29.796 29.796 29.518 0.278 RESID 94 (S): N 112.252 112.252 115.993 -3.741 RESID 94 (S): HA 4.266 4.266 4.350 -0.084 RESID 94 (S): C 175.827 175.827 175.051 0.776 RESID 94 (S): CA 60.087 60.087 60.648 -0.561 RESID 94 (S): CB 62.266 62.266 62.659 -0.393 RESID 94 (S): H 8.353 8.353 8.313 0.040 RESID 95 (L): N 122.261 122.261 120.078 2.183 RESID 95 (L): HA 4.665 4.665 4.570 0.095 RESID 95 (L): C 175.444 175.444 176.512 -1.068 RESID 95 (L): CA 54.104 54.104 53.323 0.781 RESID 95 (L): CB 41.912 41.912 41.374 0.537 RESID 95 (L): H 7.229 7.229 7.454 -0.225 RESID 96 (Q): N 118.873 118.873 120.377 -1.504 RESID 96 (Q): HA 4.093 4.093 4.114 -0.021 RESID 96 (Q): C 177.668 177.668 177.477 0.191 RESID 96 (Q): CA 60.710 60.710 59.447 1.263 RESID 96 (Q): CB 28.981 28.981 28.442 0.539 RESID 96 (Q): H 7.390 7.390 7.495 -0.105 RESID 97 (K): N 116.416 116.416 118.996 -2.580 RESID 97 (K): HA 4.117 4.117 4.180 -0.063 RESID 97 (K): C 179.237 179.237 178.956 0.281 RESID 97 (K): CA 59.393 59.393 58.388 1.005 RESID 97 (K): CB 31.516 31.516 31.421 0.095 RESID 97 (K): H 8.595 8.595 8.315 0.280 RESID 98 (Y): N 123.922 123.922 121.857 2.065 RESID 98 (Y): HA 4.137 4.137 4.113 0.024 RESID 98 (Y): C 177.309 177.309 177.746 -0.437 RESID 98 (Y): CA 62.229 62.229 61.921 0.308 RESID 98 (Y): CB 37.290 37.290 38.416 -1.126 RESID 98 (Y): H 7.558 7.558 7.547 0.011 RESID 99 (Y): N 118.047 118.047 117.949 0.098 RESID 99 (Y): HA 5.108 5.108 4.239 0.869 RESID 99 (Y): CA 57.898 57.898 59.747 -1.849 RESID 99 (Y): CB 37.222 37.222 37.834 -0.612 RESID 99 (Y): H 8.624 8.624 7.873 0.751 RESID 100 (E): N 118.804 118.804 119.196 -0.392 RESID 100 (E): HA 4.066 4.066 3.986 0.080 RESID 100 (E): C 178.595 178.595 178.725 -0.130 RESID 100 (E): CA 59.485 59.485 59.231 0.254 RESID 100 (E): CB 29.795 29.795 29.024 0.771 RESID 100 (E): H 8.348 8.348 8.810 -0.462 RESID 101 (A): N 123.315 123.315 122.021 1.294 RESID 101 (A): HA 4.295 4.295 4.004 0.291 RESID 101 (A): C 181.438 181.438 179.612 1.826 RESID 101 (A): CA 54.858 54.858 54.751 0.107 RESID 101 (A): CB 18.677 18.677 18.436 0.241 RESID 101 (A): H 7.963 7.963 7.620 0.343 RESID 102 (V): N 120.092 120.092 118.630 1.462 RESID 102 (V): HA 3.777 3.777 3.443 0.334 RESID 102 (V): C 176.958 176.958 178.199 -1.241 RESID 102 (V): CA 67.405 67.405 66.240 1.165 RESID 102 (V): CB 31.836 31.836 31.710 0.126 RESID 102 (V): H 8.321 8.321 7.492 0.829 RESID 103 (K): N 120.226 120.226 118.630 1.596 RESID 103 (K): HA 3.926 3.926 4.066 -0.140 RESID 103 (K): C 178.354 178.354 178.685 -0.331 RESID 103 (K): CA 59.683 59.683 59.117 0.565 RESID 103 (K): CB 32.176 32.176 31.792 0.384 RESID 103 (K): H 8.266 8.266 7.792 0.474 RESID 104 (E): N 116.521 116.521 119.227 -2.706 RESID 104 (E): HA 3.961 3.961 4.137 -0.176 RESID 104 (E): C 178.628 178.628 178.024 0.604 RESID 104 (E): CA 59.110 59.110 58.659 0.451 RESID 104 (E): CB 29.725 29.725 29.094 0.631 RESID 104 (E): H 8.027 8.027 8.590 -0.563 RESID 105 (E): N 118.569 118.569 118.240 0.329 RESID 105 (E): HA 3.900 3.900 4.258 -0.358 RESID 105 (E): C 178.399 178.399 179.177 -0.778 RESID 105 (E): CA 58.265 58.265 57.734 0.530 RESID 105 (E): CB 29.773 29.773 30.017 -0.244 RESID 105 (E): H 7.225 7.225 7.772 -0.547 RESID 106 (L): N 116.938 116.938 121.054 -4.116 RESID 106 (L): HA 4.033 4.033 4.028 0.005 RESID 106 (L): C 179.770 179.770 179.073 0.697 RESID 106 (L): CA 56.925 56.925 57.510 -0.585 RESID 106 (L): CB 40.285 40.285 41.749 -1.464 RESID 106 (L): H 8.273 8.273 7.416 0.857 RESID 107 (D): N 119.855 119.855 118.941 0.914 RESID 107 (D): HA 4.548 4.548 4.346 0.202 RESID 107 (D): C 177.891 177.891 177.627 0.264 RESID 107 (D): CA 55.933 55.933 57.398 -1.465 RESID 107 (D): CB 40.714 40.714 40.796 -0.082 RESID 107 (D): H 8.286 8.286 8.813 -0.527 RESID 108 (R): N 118.853 118.853 115.677 3.176 RESID 108 (R): HA 4.081 4.081 4.275 -0.194 RESID 108 (R): C 177.325 177.325 177.806 -0.481 RESID 108 (R): CA 58.009 58.009 55.976 2.033 RESID 108 (R): CB 30.404 30.404 29.531 0.873 RESID 108 (R): H 7.406 7.406 7.484 -0.078 RESID 109 (D): N 119.636 119.636 119.155 0.481 RESID 109 (D): HA 4.535 4.535 4.522 0.013 RESID 109 (D): C 176.758 176.758 177.458 -0.700 RESID 109 (D): CA 55.238 55.238 55.980 -0.743 RESID 109 (D): CB 40.745 40.745 41.423 -0.678 RESID 109 (D): H 7.853 7.853 7.797 0.056 RESID 110 (I): N 119.905 119.905 118.761 1.144 RESID 110 (I): HA 4.104 4.104 4.068 0.036 RESID 110 (I): C 176.642 176.642 176.498 0.144 RESID 110 (I): CA 61.776 61.776 63.131 -1.355 RESID 110 (I): CB 38.454 38.454 38.788 -0.334 RESID 110 (I): H 7.623 7.623 7.043 0.580 RESID 111 (V): N 122.938 122.938 121.055 1.883 RESID 111 (V): HA 4.078 4.078 4.090 -0.012 RESID 111 (V): C 176.668 176.668 175.391 1.277 RESID 111 (V): CA 63.037 63.037 61.950 1.087 RESID 111 (V): CB 32.482 32.482 32.065 0.417 RESID 111 (V): H 8.043 8.043 8.416 -0.373 RESID 112 (S): N 118.345 118.345 123.478 -5.133 RESID 112 (S): HA 4.417 4.417 4.492 -0.075 RESID 112 (S): C 174.925 174.925 174.170 0.755 RESID 112 (S): CA 58.848 58.848 59.226 -0.378 RESID 112 (S): CB 63.551 63.551 63.995 -0.444 RESID 112 (S): H 8.210 8.210 8.534 -0.324 RESID 113 (K): N 122.729 122.729 122.858 -0.129 RESID 113 (K): HA 4.318 4.318 4.435 -0.117 RESID 113 (K): CA 56.596 56.596 54.913 1.683 RESID 113 (K): CB 32.846 32.846 31.870 0.976 RESID 113 (K): H 8.295 8.295 7.874 0.421 RESID 114 (N): N 119.243 119.243 124.376 -5.133 RESID 114 (N): HA 4.678 4.678 4.616 0.062 RESID 114 (N): CA 53.483 53.483 53.482 0.001 RESID 114 (N): CB 38.858 38.858 38.895 -0.037 RESID 114 (N): H 8.372 8.372 8.631 -0.259 RESID 115 (N): N 119.155 119.155 122.425 -3.270 RESID 115 (N): HA 4.682 4.682 4.692 -0.010 RESID 115 (N): C 174.877 174.877 174.365 0.512 RESID 115 (N): CA 53.483 53.483 52.982 0.501 RESID 115 (N): CB 38.858 38.858 37.956 0.902 RESID 115 (N): H 8.372 8.372 8.481 -0.109 RESID 116 (A): N 123.743 123.743 126.029 -2.286 RESID 116 (A): HA 4.329 4.329 4.460 -0.131 RESID 116 (A): C 177.574 177.574 176.785 0.789 RESID 116 (A): CA 52.693 52.693 51.853 0.840 RESID 116 (A): CB 19.347 19.347 19.730 -0.383 RESID 116 (A): H 8.116 8.116 8.351 -0.235 RESID 117 (E): N 120.161 120.161 121.218 -1.057 RESID 117 (E): HA 4.273 4.273 4.318 -0.045 RESID 117 (E): C 175.557 175.557 175.690 -0.133 RESID 117 (E): CA 56.659 56.659 56.678 -0.019 RESID 117 (E): CB 30.154 30.154 29.079 1.075 RESID 117 (E): H 8.220 8.220 8.292 -0.072 N HA C CA CB H RESID 3 (M): -0.157 -0.483 1.491 0.577 -1.654 0.397 RESID 4 (G): 1.539 ----- 1.474 0.322 ----- 0.052 RESID 5 (N): 2.910 -0.024 -0.246 -0.158 -0.513 -0.042 RESID 6 (E): 1.350 0.077 -0.709 0.166 0.603 0.210 RESID 7 (Y): 1.624 0.028 0.194 0.717 2.345 0.218 RESID 8 (K): -1.683 -0.346 -1.167 -0.664 -0.933 -0.348 RESID 9 (D): -0.600 -0.025 -0.213 -0.653 0.305 -0.407 RESID 10 (N): 0.348 -0.134 ----- -0.817 1.131 -0.189 RESID 11 (A): ----- 0.044 ----- 0.699 -0.516 ----- RESID 12 (Y): 0.320 -0.203 2.817 -0.177 1.997 0.524 RESID 13 (I): -6.044 0.103 -0.352 0.869 -0.730 -0.034 RESID 14 (Y): -4.032 -0.270 -1.021 -1.481 0.755 0.360 RESID 15 (I): -1.106 -0.861 -0.857 -0.062 0.937 -0.243 RESID 16 (G): 0.706 ----- 0.286 0.416 ----- 0.743 RESID 17 (N): -0.523 0.281 0.585 -0.544 -0.145 0.552 RESID 18 (L): -3.801 -0.253 1.680 -0.467 -0.736 0.280 RESID 19 (N): 5.247 -0.201 1.468 0.736 -0.660 0.542 RESID 20 (R): 9.061 -0.240 -0.655 0.600 -0.646 0.305 RESID 21 (E): 2.055 0.077 1.345 0.683 1.510 0.888 RESID 22 (L): -5.318 0.071 1.386 0.971 0.206 -0.014 RESID 23 (T): -3.198 -0.269 -0.180 0.756 0.770 -0.380 RESID 24 (E): -2.795 -0.232 0.274 3.110 -1.651 0.820 RESID 25 (G): -1.730 ----- -0.585 0.757 ----- 0.684 RESID 26 (D): -0.375 0.159 -0.355 0.138 1.101 0.277 RESID 27 (I): -1.429 0.183 0.477 0.849 0.128 0.590 RESID 28 (L): -1.560 0.101 0.946 0.294 0.596 0.225 RESID 29 (T): 7.169 0.053 -1.305 0.516 -0.283 0.752 RESID 30 (V): -1.580 -0.230 1.998 0.363 1.679 -0.252 RESID 31 (F): -5.911 -0.609 1.699 5.121 -0.680 0.234 RESID 32 (S): 3.033 0.761 -3.986 2.068 1.349 -0.232 RESID 33 (E): -2.249 -1.963 -2.940 0.640 -2.135 -0.720 RESID 34 (Y): -7.055 -0.706 -1.205 1.534 0.794 -1.574 RESID 35 (G): -2.760 ----- -1.685 -0.619 ----- 0.052 RESID 36 (V): 0.718 0.073 ----- 0.306 0.035 -0.235 RESID 37 (P): ----- 0.536 ----- 0.241 0.377 ----- RESID 38 (V): -3.590 0.316 ----- -1.703 -0.373 0.247 RESID 39 (D): -0.305 -0.252 0.880 1.343 -0.751 -0.207 RESID 40 (V): -1.964 0.295 -3.261 0.353 -0.148 -0.887 RESID 41 (I): -0.963 -0.054 1.953 2.327 2.531 -0.311 RESID 42 (L): -0.066 -0.140 -0.602 -0.256 0.933 -0.105 RESID 43 (S): 0.712 -0.515 0.492 0.935 -0.131 -0.148 RESID 44 (R): 3.021 -0.242 0.020 0.464 0.785 0.371 RESID 45 (D): 1.120 -0.246 0.586 0.269 0.718 0.055 RESID 46 (E): -0.344 -0.113 -1.008 0.566 -0.167 0.245 RESID 47 (N): -1.701 0.194 -0.439 -0.030 0.655 0.467 RESID 48 (T): -5.447 0.015 0.699 -1.001 1.284 -0.308 RESID 49 (G): 1.724 ----- -0.310 0.133 ----- 1.039 RESID 50 (E): 3.302 -0.417 0.602 1.891 0.331 -0.214 RESID 51 (S): -5.079 0.006 1.375 -1.345 1.391 -0.033 RESID 52 (Q): -1.445 0.122 0.260 -1.934 0.219 0.238 RESID 53 (G): -1.869 ----- -0.790 1.420 ----- 0.613 RESID 54 (F): -6.214 0.078 -1.707 -0.395 -2.368 -0.314 RESID 55 (A): 1.109 0.261 -1.382 -1.163 3.070 0.176 RESID 56 (Y): -1.875 -0.219 0.826 -0.631 -0.244 -0.000 RESID 57 (L): 1.468 -0.359 -2.051 0.983 0.341 -0.426 RESID 58 (K): 3.442 -0.441 -0.099 0.349 0.758 -0.802 RESID 59 (Y): 0.413 0.617 ----- -1.224 2.299 0.450 RESID 60 (E): -0.726 -0.072 -0.606 -0.216 0.561 0.245 RESID 61 (D): 1.830 0.083 -0.510 -1.945 0.270 0.044 RESID 62 (Q): 3.539 0.154 1.009 -0.206 -0.720 0.203 RESID 63 (R): 3.223 -0.330 0.059 0.855 ----- -0.011 RESID 64 (S): 0.467 -0.467 0.059 2.695 ----- 0.455 RESID 65 (T): -8.777 -0.210 -0.452 -0.282 -0.282 -0.006 RESID 66 (I): 0.965 -0.155 -0.795 -0.874 0.755 -1.721 RESID 67 (L): -6.097 -0.035 1.440 -0.308 -0.000 -0.765 RESID 68 (A): -0.585 -0.559 -0.661 0.943 0.825 0.730 RESID 69 (V): 2.252 -0.381 1.238 0.147 0.247 0.577 RESID 70 (D): 0.365 -0.532 1.176 1.440 -2.034 0.621 RESID 71 (N): -5.478 0.277 0.529 1.276 1.879 -0.510 RESID 72 (L): -1.801 0.222 1.776 0.273 -0.266 0.527 RESID 73 (N): 1.162 -0.216 0.508 2.343 1.088 -0.643 RESID 74 (G): 3.451 ----- -1.246 0.741 ----- 0.316 RESID 75 (F): 0.980 -0.200 0.041 0.774 0.992 0.167 RESID 76 (K): -1.481 -0.047 -0.287 0.668 0.753 -0.350 RESID 77 (I): -7.466 0.126 1.811 -0.568 0.558 -1.132 RESID 78 (G): 3.303 ----- 0.780 2.099 ----- 1.203 RESID 79 (G): 1.514 ----- -0.312 0.292 ----- 0.324 RESID 80 (R): 0.929 0.006 1.030 0.942 0.606 -0.315 RESID 81 (A): 2.774 -1.143 0.028 0.483 -1.513 0.286 RESID 82 (L): 6.042 -0.476 1.366 2.140 0.458 -0.024 RESID 83 (K): 1.679 0.230 0.011 0.216 0.210 -0.980 RESID 84 (I): -2.722 0.213 -0.502 -1.725 -0.129 0.011 RESID 85 (D): 0.191 0.114 1.089 0.476 1.042 -0.195 RESID 86 (H): 3.793 -0.472 -0.268 1.706 -0.434 0.344 RESID 87 (T): -0.242 -0.030 ----- -0.137 -1.119 -0.743 RESID 88 (F): -1.480 0.435 3.211 -1.017 0.159 -0.364 RESID 89 (Y): -5.564 -0.364 -1.295 0.501 0.609 0.151 RESID 90 (R): -0.439 0.334 ----- -0.845 1.641 -1.081 RESID 91 (P): ----- 0.414 0.103 0.293 1.219 ----- RESID 92 (K): -3.771 0.345 ----- -1.368 1.986 0.098 RESID 93 (R): ----- -0.052 1.289 0.570 0.278 ----- RESID 94 (S): -3.741 -0.084 0.776 -0.561 -0.393 0.040 RESID 95 (L): 2.183 0.095 -1.068 0.781 0.537 -0.225 RESID 96 (Q): -1.504 -0.021 0.191 1.263 0.539 -0.105 RESID 97 (K): -2.580 -0.063 0.281 1.005 0.095 0.280 RESID 98 (Y): 2.065 0.024 -0.437 0.308 -1.126 0.011 RESID 99 (Y): 0.098 0.869 ----- -1.849 -0.612 0.751 RESID 100 (E): -0.392 0.080 -0.130 0.254 0.771 -0.462 RESID 101 (A): 1.294 0.291 1.826 0.107 0.241 0.343 RESID 102 (V): 1.462 0.334 -1.241 1.165 0.126 0.829 RESID 103 (K): 1.596 -0.140 -0.331 0.565 0.384 0.474 RESID 104 (E): -2.706 -0.176 0.604 0.451 0.631 -0.563 RESID 105 (E): 0.329 -0.358 -0.778 0.530 -0.244 -0.547 RESID 106 (L): -4.116 0.005 0.697 -0.585 -1.464 0.857 RESID 107 (D): 0.914 0.202 0.264 -1.465 -0.082 -0.527 RESID 108 (R): 3.176 -0.194 -0.481 2.033 0.873 -0.078 RESID 109 (D): 0.481 0.013 -0.700 -0.743 -0.678 0.056 RESID 110 (I): 1.144 0.036 0.144 -1.355 -0.334 0.580 RESID 111 (V): 1.883 -0.012 1.277 1.087 0.417 -0.373 RESID 112 (S): -5.133 -0.075 0.755 -0.378 -0.444 -0.324 RESID 113 (K): -0.129 -0.117 ----- 1.683 0.976 0.421 RESID 114 (N): -5.133 0.062 ----- 0.001 -0.037 -0.259 RESID 115 (N): -3.270 -0.010 0.512 0.501 0.902 -0.109 RESID 116 (A): -2.286 -0.131 0.789 0.840 -0.383 -0.235 RESID 117 (E): -1.057 -0.045 -0.133 -0.019 1.075 -0.072 DATA CS_STAT_INFO N RMS: 3.167 ppm Count: 111 Average Difference: 0.504 +/- 3.140 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 125 Average Difference: 0.049 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.187 ppm Count: 104 Average Difference: -0.124 +/- 1.186 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 116 Average Difference: -0.329 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 1.018 ppm Count: 105 Average Difference: -0.270 +/- 0.987 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 111 Average Difference: -0.022 +/- 0.520 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.470 -0.130 RESID 2 (A): C 177.830 177.830 177.829 0.001 RESID 2 (A): CA 52.693 52.693 53.875 -1.182 RESID 2 (A): CB 19.359 19.359 19.710 -0.351 RESID 3 (M): N 119.580 119.580 119.031 0.549 RESID 3 (M): HA 4.482 4.482 4.601 -0.119 RESID 3 (M): C 176.714 176.714 175.597 1.117 RESID 3 (M): CA 55.590 55.590 55.068 0.522 RESID 3 (M): CB 32.922 32.922 32.815 0.107 RESID 3 (M): H 8.451 8.451 7.789 0.662 RESID 4 (G): N 109.951 109.951 111.513 -1.562 RESID 4 (G): C 174.082 174.082 173.290 0.792 RESID 4 (G): CA 45.466 45.466 44.976 0.490 RESID 4 (G): H 8.400 8.400 8.092 0.308 RESID 5 (N): N 118.667 118.667 118.369 0.298 RESID 5 (N): HA 4.684 4.684 4.652 0.032 RESID 5 (N): C 175.489 175.489 176.349 -0.860 RESID 5 (N): CA 53.501 53.501 53.463 0.038 RESID 5 (N): CB 38.966 38.966 38.279 0.687 RESID 5 (N): H 8.378 8.378 8.875 -0.497 RESID 6 (E): N 120.908 120.908 118.502 2.406 RESID 6 (E): HA 4.166 4.166 4.216 -0.050 RESID 6 (E): C 176.336 176.336 177.157 -0.821 RESID 6 (E): CA 57.269 57.269 57.452 -0.183 RESID 6 (E): CB 29.736 29.736 28.738 0.998 RESID 6 (E): H 8.620 8.620 8.283 0.337 RESID 7 (Y): N 120.339 120.339 121.880 -1.541 RESID 7 (Y): HA 4.500 4.500 4.155 0.345 RESID 7 (Y): C 175.808 175.808 176.043 -0.235 RESID 7 (Y): CA 58.151 58.151 61.225 -3.074 RESID 7 (Y): CB 38.194 38.194 38.572 -0.378 RESID 7 (Y): H 8.045 8.045 7.638 0.407 RESID 8 (K): N 121.700 121.700 116.075 5.625 RESID 8 (K): HA 4.150 4.150 4.241 -0.091 RESID 8 (K): C 175.868 175.868 176.979 -1.111 RESID 8 (K): CA 56.562 56.562 57.816 -1.254 RESID 8 (K): CB 33.158 33.158 32.787 0.371 RESID 8 (K): H 7.829 7.829 8.072 -0.243 RESID 9 (D): N 119.811 119.811 116.988 2.823 RESID 9 (D): HA 4.638 4.638 4.777 -0.139 RESID 9 (D): C 175.972 175.972 175.509 0.463 RESID 9 (D): CA 54.624 54.624 54.619 0.005 RESID 9 (D): CB 41.539 41.539 42.319 -0.780 RESID 9 (D): H 8.137 8.137 8.085 0.052 RESID 10 (N): N 119.794 119.794 118.840 0.954 RESID 10 (N): HA 4.972 4.972 5.114 -0.142 RESID 10 (N): CA 52.845 52.845 51.562 1.283 RESID 10 (N): CB 38.759 38.759 36.889 1.870 RESID 10 (N): H 8.292 8.292 7.934 0.358 RESID 11 (A): HA 4.603 4.603 4.533 0.070 RESID 11 (A): CA 53.249 53.249 52.686 0.563 RESID 11 (A): CB 19.188 19.188 19.392 -0.204 RESID 12 (Y): N 118.889 118.889 119.020 -0.131 RESID 12 (Y): HA 5.144 5.144 5.295 -0.151 RESID 12 (Y): C 177.773 177.773 175.660 2.113 RESID 12 (Y): CA 57.183 57.183 58.090 -0.907 RESID 12 (Y): CB 42.582 42.582 40.281 2.301 RESID 12 (Y): H 8.057 8.057 7.703 0.354 RESID 13 (I): N 112.765 112.765 116.800 -4.035 RESID 13 (I): HA 5.154 5.154 5.209 -0.055 RESID 13 (I): C 174.312 174.312 174.644 -0.332 RESID 13 (I): CA 60.036 60.036 59.167 0.869 RESID 13 (I): CB 39.896 39.896 41.273 -1.377 RESID 13 (I): H 9.310 9.310 9.335 -0.025 RESID 14 (Y): N 124.417 124.417 128.831 -4.414 RESID 14 (Y): HA 4.707 4.707 5.010 -0.303 RESID 14 (Y): C 173.058 173.058 174.154 -1.096 RESID 14 (Y): CA 56.212 56.212 57.606 -1.394 RESID 14 (Y): CB 40.219 40.219 39.368 0.851 RESID 14 (Y): H 9.252 9.252 9.189 0.063 RESID 15 (I): N 127.660 127.660 128.964 -1.304 RESID 15 (I): HA 4.265 4.265 5.149 -0.884 RESID 15 (I): C 173.705 173.705 174.775 -1.070 RESID 15 (I): CA 59.486 59.486 59.597 -0.111 RESID 15 (I): CB 40.002 40.002 38.980 1.022 RESID 15 (I): H 8.558 8.558 8.769 -0.211 RESID 16 (G): N 112.792 112.792 112.376 0.416 RESID 16 (G): C 173.110 173.110 173.133 -0.023 RESID 16 (G): CA 43.249 43.249 43.046 0.203 RESID 16 (G): H 9.516 9.516 8.890 0.626 RESID 17 (N): N 115.139 115.139 116.168 -1.029 RESID 17 (N): HA 4.396 4.396 4.209 0.187 RESID 17 (N): C 174.854 174.854 174.182 0.672 RESID 17 (N): CA 53.236 53.236 53.675 -0.439 RESID 17 (N): CB 37.933 37.933 37.864 0.069 RESID 17 (N): H 8.511 8.511 8.306 0.205 RESID 18 (L): N 114.660 114.660 118.442 -3.782 RESID 18 (L): HA 4.036 4.036 4.312 -0.276 RESID 18 (L): C 178.161 178.161 176.411 1.750 RESID 18 (L): CA 53.884 53.884 54.988 -1.104 RESID 18 (L): CB 42.562 42.562 42.875 -0.313 RESID 18 (L): H 7.839 7.839 7.866 -0.027 RESID 19 (N): N 122.707 122.707 117.971 4.736 RESID 19 (N): HA 4.363 4.363 4.731 -0.368 RESID 19 (N): C 178.037 178.037 176.724 1.313 RESID 19 (N): CA 54.604 54.604 52.118 2.486 RESID 19 (N): CB 38.812 38.812 40.288 -1.476 RESID 19 (N): H 8.779 8.779 8.527 0.252 RESID 20 (R): N 128.724 128.724 124.168 4.556 RESID 20 (R): HA 3.853 3.853 3.894 -0.041 RESID 20 (R): C 175.612 175.612 176.603 -0.991 RESID 20 (R): CA 58.774 58.774 59.076 -0.302 RESID 20 (R): CB 29.684 29.684 30.113 -0.429 RESID 20 (R): H 8.954 8.954 8.740 0.214 RESID 21 (E): N 117.609 117.609 114.408 3.201 RESID 21 (E): HA 4.273 4.273 4.186 0.087 RESID 21 (E): C 177.285 177.285 176.571 0.714 RESID 21 (E): CA 56.782 56.782 56.496 0.286 RESID 21 (E): CB 30.498 30.498 28.902 1.596 RESID 21 (E): H 9.092 9.092 8.249 0.843 RESID 22 (L): N 116.169 116.169 123.594 -7.425 RESID 22 (L): HA 4.556 4.556 4.270 0.286 RESID 22 (L): C 178.328 178.328 176.356 1.972 RESID 22 (L): CA 55.656 55.656 55.035 0.621 RESID 22 (L): CB 42.226 42.226 41.630 0.596 RESID 22 (L): H 7.208 7.208 7.667 -0.459 RESID 23 (T): N 113.733 113.733 116.137 -2.404 RESID 23 (T): HA 4.349 4.349 4.586 -0.237 RESID 23 (T): C 175.225 175.225 175.394 -0.169 RESID 23 (T): CA 59.960 59.960 59.625 0.335 RESID 23 (T): CB 72.172 72.172 71.854 0.318 RESID 23 (T): H 8.732 8.732 8.083 0.649 RESID 24 (E): N 119.838 119.838 123.757 -3.919 RESID 24 (E): HA 3.657 3.657 4.001 -0.344 RESID 24 (E): C 178.983 178.983 178.494 0.489 RESID 24 (E): CA 63.571 63.571 60.977 2.594 RESID 24 (E): CB 27.346 27.346 29.204 -1.858 RESID 24 (E): H 9.761 9.761 9.095 0.666 RESID 25 (G): N 104.462 104.462 106.031 -1.569 RESID 25 (G): C 175.139 175.139 175.921 -0.782 RESID 25 (G): CA 47.605 47.605 46.723 0.882 RESID 25 (G): H 8.486 8.486 7.801 0.685 RESID 26 (D): N 123.296 123.296 122.273 1.023 RESID 26 (D): HA 4.570 4.570 4.625 -0.055 RESID 26 (D): C 178.135 178.135 178.322 -0.187 RESID 26 (D): CA 57.812 57.812 56.294 1.518 RESID 26 (D): CB 41.885 41.885 41.144 0.741 RESID 26 (D): H 7.960 7.960 7.746 0.214 RESID 27 (I): N 118.853 118.853 121.043 -2.190 RESID 27 (I): HA 3.607 3.607 3.731 -0.124 RESID 27 (I): C 178.424 178.424 177.902 0.522 RESID 27 (I): CA 65.741 65.741 65.501 0.240 RESID 27 (I): CB 37.712 37.712 37.881 -0.169 RESID 27 (I): H 8.159 8.159 7.829 0.330 RESID 28 (L): N 118.549 118.549 119.809 -1.260 RESID 28 (L): HA 3.904 3.904 3.883 0.021 RESID 28 (L): C 180.057 180.057 179.655 0.402 RESID 28 (L): CA 58.531 58.531 58.475 0.056 RESID 28 (L): CB 41.945 41.945 41.043 0.902 RESID 28 (L): H 8.414 8.414 8.325 0.089 RESID 29 (T): N 122.156 122.156 114.824 7.332 RESID 29 (T): HA 4.032 4.032 3.900 0.132 RESID 29 (T): C 175.113 175.113 176.087 -0.974 RESID 29 (T): CA 66.754 66.754 66.322 0.432 RESID 29 (T): CB 68.490 68.490 68.721 -0.231 RESID 29 (T): H 8.715 8.715 7.903 0.812 RESID 30 (V): N 116.487 116.487 114.830 1.657 RESID 30 (V): HA 3.831 3.831 3.951 -0.120 RESID 30 (V): C 179.968 179.968 178.101 1.867 RESID 30 (V): CA 65.515 65.515 64.170 1.345 RESID 30 (V): CB 33.044 33.044 31.370 1.674 RESID 30 (V): H 7.713 7.713 7.701 0.012 RESID 31 (F): N 113.658 113.658 121.275 -7.617 RESID 31 (F): HA 3.867 3.867 4.198 -0.331 RESID 31 (F): C 179.577 179.577 177.703 1.874 RESID 31 (F): CA 62.403 62.403 61.339 1.064 RESID 31 (F): CB 37.313 37.313 38.294 -0.981 RESID 31 (F): H 8.876 8.876 8.741 0.135 RESID 32 (S): N 118.635 118.635 114.587 4.048 RESID 32 (S): HA 5.381 5.381 4.577 0.804 RESID 32 (S): C 172.662 172.662 176.386 -3.724 RESID 32 (S): CA 61.338 61.338 60.530 0.808 RESID 32 (S): CB 63.875 63.875 62.816 1.060 RESID 32 (S): H 8.106 8.106 8.427 -0.321 RESID 33 (E): N 121.234 121.234 122.996 -1.762 RESID 33 (E): HA 2.157 2.157 4.101 -1.944 RESID 33 (E): C 174.223 174.223 177.490 -3.267 RESID 33 (E): CA 59.640 59.640 58.875 0.765 RESID 33 (E): CB 27.831 27.831 29.770 -1.939 RESID 33 (E): H 6.964 6.964 7.563 -0.599 RESID 34 (Y): N 107.930 107.930 112.379 -4.449 RESID 34 (Y): HA 4.153 4.153 5.000 -0.847 RESID 34 (Y): C 173.208 173.208 174.476 -1.268 RESID 34 (Y): CA 57.329 57.329 55.627 1.702 RESID 34 (Y): CB 38.878 38.878 38.618 0.260 RESID 34 (Y): H 6.229 6.229 7.098 -0.869 RESID 35 (G): N 103.542 103.542 106.536 -2.994 RESID 35 (G): C 170.379 170.379 171.793 -1.414 RESID 35 (G): CA 44.679 44.679 45.399 -0.720 RESID 35 (G): H 7.257 7.257 7.169 0.088 RESID 36 (V): N 120.446 120.446 120.571 -0.125 RESID 36 (V): HA 4.504 4.504 4.423 0.081 RESID 36 (V): CA 59.715 59.715 59.148 0.567 RESID 36 (V): CB 34.031 34.031 33.851 0.180 RESID 36 (V): H 8.438 8.438 8.381 0.057 RESID 37 (P): HA 4.703 4.703 3.927 0.776 RESID 37 (P): CA 62.374 62.374 63.108 -0.734 RESID 37 (P): CB 32.071 32.071 31.603 0.468 RESID 38 (V): N 113.929 113.929 122.143 -8.214 RESID 38 (V): HA 4.482 4.482 3.902 0.580 RESID 38 (V): CA 60.454 60.454 63.915 -3.461 RESID 38 (V): CB 32.504 32.504 32.772 -0.268 RESID 38 (V): H 8.966 8.966 8.419 0.547 RESID 39 (D): N 118.213 118.213 116.145 2.068 RESID 39 (D): HA 4.675 4.675 4.838 -0.163 RESID 39 (D): C 174.637 174.637 173.433 1.204 RESID 39 (D): CA 54.688 54.688 53.178 1.510 RESID 39 (D): CB 43.807 43.807 44.892 -1.085 RESID 39 (D): H 7.500 7.500 7.713 -0.213 RESID 40 (V): N 121.576 121.576 122.373 -0.797 RESID 40 (V): HA 4.991 4.991 4.969 0.022 RESID 40 (V): C 170.562 170.562 173.292 -2.730 RESID 40 (V): CA 60.358 60.358 60.135 0.224 RESID 40 (V): CB 34.219 34.219 34.628 -0.409 RESID 40 (V): H 7.657 7.657 8.486 -0.829 RESID 41 (I): N 125.384 125.384 122.949 2.435 RESID 41 (I): HA 4.818 4.818 4.721 0.097 RESID 41 (I): C 175.425 175.425 173.027 2.398 RESID 41 (I): CA 61.490 61.490 59.251 2.240 RESID 41 (I): CB 42.556 42.556 40.712 1.844 RESID 41 (I): H 8.901 8.901 8.937 -0.036 RESID 42 (L): N 128.888 128.888 127.725 1.163 RESID 42 (L): HA 4.461 4.461 4.651 -0.190 RESID 42 (L): C 174.934 174.934 175.771 -0.837 RESID 42 (L): CA 53.377 53.377 53.383 -0.006 RESID 42 (L): CB 43.539 43.539 43.312 0.228 RESID 42 (L): H 8.344 8.344 9.009 -0.665 RESID 43 (S): N 122.818 122.818 121.959 0.859 RESID 43 (S): HA 3.876 3.876 4.447 -0.571 RESID 43 (S): C 173.869 173.869 173.324 0.545 RESID 43 (S): CA 59.688 59.688 58.374 1.314 RESID 43 (S): CB 62.673 62.673 62.597 0.076 RESID 43 (S): H 8.362 8.362 8.831 -0.469 RESID 44 (R): N 128.045 128.045 126.857 1.188 RESID 44 (R): HA 4.829 4.829 5.051 -0.222 RESID 44 (R): C 175.031 175.031 175.711 -0.680 RESID 44 (R): CA 54.062 54.062 54.336 -0.274 RESID 44 (R): CB 34.298 34.298 32.829 1.469 RESID 44 (R): H 8.079 8.079 7.733 0.346 RESID 45 (D): N 123.491 123.491 123.968 -0.477 RESID 45 (D): HA 4.237 4.237 4.476 -0.239 RESID 45 (D): C 177.487 177.487 176.623 0.864 RESID 45 (D): CA 54.917 54.917 55.051 -0.134 RESID 45 (D): CB 43.611 43.611 43.019 0.592 RESID 45 (D): H 8.663 8.663 8.436 0.227 RESID 46 (E): N 125.446 125.446 126.436 -0.990 RESID 46 (E): HA 3.907 3.907 3.982 -0.075 RESID 46 (E): C 175.655 175.655 177.218 -1.563 RESID 46 (E): CA 58.873 58.873 58.731 0.142 RESID 46 (E): CB 29.654 29.654 29.879 -0.225 RESID 46 (E): H 9.007 9.007 8.697 0.310 RESID 47 (N): N 115.343 115.343 115.593 -0.250 RESID 47 (N): HA 4.884 4.884 4.690 0.194 RESID 47 (N): C 176.665 176.665 177.007 -0.342 RESID 47 (N): CA 54.939 54.939 54.598 0.341 RESID 47 (N): CB 40.230 40.230 39.893 0.337 RESID 47 (N): H 8.947 8.947 8.580 0.367 RESID 48 (T): N 107.604 107.604 112.772 -5.168 RESID 48 (T): HA 4.468 4.468 4.444 0.024 RESID 48 (T): C 176.465 176.465 175.332 1.133 RESID 48 (T): CA 61.555 61.555 62.171 -0.616 RESID 48 (T): CB 71.342 71.342 70.103 1.239 RESID 48 (T): H 8.450 8.450 8.360 0.090 RESID 49 (G): N 111.809 111.809 110.467 1.342 RESID 49 (G): C 173.193 173.193 173.185 0.008 RESID 49 (G): CA 45.723 45.723 45.715 0.008 RESID 49 (G): H 8.632 8.632 7.633 0.999 RESID 50 (E): N 120.089 120.089 116.818 3.271 RESID 50 (E): HA 4.133 4.133 4.438 -0.305 RESID 50 (E): C 176.586 176.586 175.919 0.667 RESID 50 (E): CA 56.532 56.532 55.035 1.497 RESID 50 (E): CB 31.084 31.084 30.995 0.089 RESID 50 (E): H 7.825 7.825 8.131 -0.306 RESID 51 (S): N 115.686 115.686 121.380 -5.694 RESID 51 (S): HA 4.273 4.273 4.414 -0.141 RESID 51 (S): C 176.516 176.516 175.455 1.061 RESID 51 (S): CA 58.415 58.415 58.743 -0.328 RESID 51 (S): CB 64.668 64.668 62.797 1.871 RESID 51 (S): H 8.871 8.871 8.848 0.023 RESID 52 (Q): N 123.284 123.284 126.972 -3.688 RESID 52 (Q): HA 4.491 4.491 4.158 0.333 RESID 52 (Q): C 177.471 177.471 176.727 0.744 RESID 52 (Q): CA 55.147 55.147 57.321 -2.174 RESID 52 (Q): CB 29.880 29.880 29.122 0.758 RESID 52 (Q): H 9.103 9.103 8.558 0.545 RESID 53 (G): N 105.865 105.865 105.084 0.781 RESID 53 (G): C 172.010 172.010 173.060 -1.050 RESID 53 (G): CA 46.645 46.645 44.739 1.906 RESID 53 (G): H 8.888 8.888 8.369 0.519 RESID 54 (F): N 112.097 112.097 118.459 -6.362 RESID 54 (F): HA 5.346 5.346 5.363 -0.017 RESID 54 (F): C 171.548 171.548 173.335 -1.787 RESID 54 (F): CA 55.671 55.671 55.692 -0.021 RESID 54 (F): CB 40.680 40.680 42.735 -2.055 RESID 54 (F): H 6.879 6.879 7.255 -0.376 RESID 55 (A): N 122.332 122.332 121.504 0.828 RESID 55 (A): HA 5.123 5.123 4.901 0.222 RESID 55 (A): C 173.074 173.074 174.623 -1.549 RESID 55 (A): CA 49.529 49.529 50.802 -1.273 RESID 55 (A): CB 25.739 25.739 22.745 2.994 RESID 55 (A): H 9.051 9.051 8.877 0.174 RESID 56 (Y): N 115.022 115.022 116.830 -1.808 RESID 56 (Y): HA 5.674 5.674 5.810 -0.136 RESID 56 (Y): C 175.292 175.292 174.307 0.985 RESID 56 (Y): CA 55.581 55.581 56.326 -0.745 RESID 56 (Y): CB 42.347 42.347 42.545 -0.198 RESID 56 (Y): H 9.007 9.007 8.985 0.022 RESID 57 (L): N 122.695 122.695 121.012 1.683 RESID 57 (L): HA 4.759 4.759 5.196 -0.437 RESID 57 (L): C 172.173 172.173 174.317 -2.144 RESID 57 (L): CA 54.816 54.816 53.573 1.243 RESID 57 (L): CB 46.906 46.906 46.332 0.574 RESID 57 (L): H 8.648 8.648 9.052 -0.404 RESID 58 (K): N 125.954 125.954 121.548 4.406 RESID 58 (K): HA 4.465 4.465 4.984 -0.519 RESID 58 (K): C 174.900 174.900 174.784 0.116 RESID 58 (K): CA 54.623 54.623 54.737 -0.114 RESID 58 (K): CB 36.546 36.546 36.208 0.338 RESID 58 (K): H 7.948 7.948 8.688 -0.740 RESID 59 (Y): N 126.396 126.396 124.344 2.052 RESID 59 (Y): HA 5.100 5.100 4.602 0.498 RESID 59 (Y): CA 57.974 57.974 58.228 -0.254 RESID 59 (Y): CB 42.498 42.498 39.999 2.499 RESID 59 (Y): H 9.007 9.007 8.198 0.809 RESID 60 (E): N 120.848 120.848 120.100 0.748 RESID 60 (E): HA 3.873 3.873 4.139 -0.266 RESID 60 (E): C 175.081 175.081 175.668 -0.587 RESID 60 (E): CA 59.053 59.053 57.932 1.121 RESID 60 (E): CB 30.867 30.867 30.638 0.229 RESID 60 (E): H 8.973 8.973 9.015 -0.042 RESID 61 (D): N 117.604 117.604 118.485 -0.881 RESID 61 (D): HA 4.866 4.866 4.783 0.083 RESID 61 (D): C 176.598 176.598 176.279 0.319 RESID 61 (D): CA 51.112 51.112 53.491 -2.379 RESID 61 (D): CB 43.424 43.424 42.229 1.195 RESID 61 (D): H 8.017 8.017 7.963 0.054 RESID 62 (Q): N 126.427 126.427 127.378 -0.951 RESID 62 (Q): HA 4.270 4.270 4.142 0.128 RESID 62 (Q): C 178.514 178.514 177.567 0.947 RESID 62 (Q): CA 58.505 58.505 58.185 0.320 RESID 62 (Q): CB 27.973 27.973 28.816 -0.843 RESID 62 (Q): H 9.007 9.007 9.042 -0.035 RESID 63 (R): N 121.369 121.369 119.044 2.325 RESID 63 (R): HA 3.720 3.720 4.169 -0.449 RESID 63 (R): C 178.566 178.566 178.590 -0.024 RESID 63 (R): CA 59.082 59.082 59.098 -0.016 RESID 63 (R): H 9.013 9.013 8.859 0.154 RESID 64 (S): N 115.216 115.216 114.297 0.919 RESID 64 (S): HA 3.746 3.746 4.229 -0.483 RESID 64 (S): C 175.695 175.695 175.983 -0.288 RESID 64 (S): CA 63.651 63.651 61.064 2.587 RESID 64 (S): H 8.207 8.207 7.891 0.316 RESID 65 (T): N 111.402 111.402 120.099 -8.697 RESID 65 (T): HA 3.785 3.785 4.234 -0.449 RESID 65 (T): C 175.556 175.556 176.415 -0.859 RESID 65 (T): CA 66.178 66.178 67.140 -0.962 RESID 65 (T): CB 68.414 68.414 68.696 -0.282 RESID 65 (T): H 7.640 7.640 7.524 0.116 RESID 66 (I): N 122.905 122.905 121.859 1.046 RESID 66 (I): HA 3.702 3.702 3.877 -0.175 RESID 66 (I): C 177.292 177.292 178.159 -0.867 RESID 66 (I): CA 64.254 64.254 65.191 -0.937 RESID 66 (I): CB 38.399 38.399 37.896 0.503 RESID 66 (I): H 6.702 6.702 8.168 -1.466 RESID 67 (L): N 114.425 114.425 121.016 -6.591 RESID 67 (L): HA 3.730 3.730 3.872 -0.142 RESID 67 (L): C 179.641 179.641 177.963 1.678 RESID 67 (L): CA 57.587 57.587 57.862 -0.275 RESID 67 (L): CB 41.682 41.682 41.427 0.255 RESID 67 (L): H 6.975 6.975 7.907 -0.932 RESID 68 (A): N 120.639 120.639 121.042 -0.403 RESID 68 (A): HA 3.435 3.435 4.020 -0.585 RESID 68 (A): C 179.087 179.087 180.260 -1.173 RESID 68 (A): CA 55.736 55.736 54.840 0.896 RESID 68 (A): CB 19.013 19.013 18.616 0.397 RESID 68 (A): H 8.225 8.225 8.089 0.136 RESID 69 (V): N 118.866 118.866 117.097 1.769 RESID 69 (V): HA 3.239 3.239 3.626 -0.387 RESID 69 (V): C 178.798 178.798 177.194 1.604 RESID 69 (V): CA 67.025 67.025 66.173 0.852 RESID 69 (V): CB 31.837 31.837 31.924 -0.087 RESID 69 (V): H 8.162 8.162 7.603 0.559 RESID 70 (D): N 117.230 117.230 113.753 3.477 RESID 70 (D): HA 4.054 4.054 4.595 -0.541 RESID 70 (D): C 178.297 178.297 177.139 1.158 RESID 70 (D): CA 57.269 57.269 54.605 2.664 RESID 70 (D): CB 39.622 39.622 41.334 -1.712 RESID 70 (D): H 8.262 8.262 7.929 0.333 RESID 71 (N): N 111.214 111.214 116.524 -5.310 RESID 71 (N): HA 4.863 4.863 4.564 0.299 RESID 71 (N): C 176.614 176.614 176.163 0.451 RESID 71 (N): CA 55.601 55.601 54.480 1.121 RESID 71 (N): CB 41.600 41.600 39.039 2.561 RESID 71 (N): H 7.541 7.541 7.914 -0.373 RESID 72 (L): N 116.127 116.127 119.706 -3.579 RESID 72 (L): HA 4.649 4.649 4.292 0.357 RESID 72 (L): C 177.465 177.465 176.218 1.247 RESID 72 (L): CA 54.351 54.351 55.027 -0.676 RESID 72 (L): CB 42.548 42.548 41.871 0.677 RESID 72 (L): H 8.323 8.323 7.269 1.054 RESID 73 (N): N 118.792 118.792 117.965 0.827 RESID 73 (N): HA 4.411 4.411 4.614 -0.203 RESID 73 (N): C 177.085 177.085 176.568 0.517 RESID 73 (N): CA 56.554 56.554 54.923 1.631 RESID 73 (N): CB 39.458 39.458 38.074 1.384 RESID 73 (N): H 6.965 6.965 7.784 -0.819 RESID 74 (G): N 115.779 115.779 114.150 1.629 RESID 74 (G): C 172.848 172.848 173.727 -0.879 RESID 74 (G): CA 45.758 45.758 44.977 0.781 RESID 74 (G): H 9.389 9.389 8.916 0.473 RESID 75 (F): N 123.194 123.194 123.215 -0.021 RESID 75 (F): HA 4.287 4.287 4.445 -0.158 RESID 75 (F): C 174.778 174.778 174.249 0.529 RESID 75 (F): CA 58.873 58.873 57.852 1.021 RESID 75 (F): CB 41.602 41.602 40.337 1.265 RESID 75 (F): H 8.133 8.133 8.172 -0.039 RESID 76 (K): N 127.364 127.364 128.203 -0.839 RESID 76 (K): HA 4.671 4.671 4.366 0.305 RESID 76 (K): C 175.286 175.286 175.570 -0.284 RESID 76 (K): CA 56.252 56.252 55.852 0.400 RESID 76 (K): CB 33.201 33.201 32.255 0.946 RESID 76 (K): H 7.596 7.596 8.087 -0.491 RESID 77 (I): N 120.094 120.094 127.388 -7.294 RESID 77 (I): HA 4.358 4.358 4.218 0.140 RESID 77 (I): C 177.519 177.519 175.858 1.661 RESID 77 (I): CA 60.503 60.503 60.954 -0.451 RESID 77 (I): CB 40.636 40.636 39.607 1.029 RESID 77 (I): H 8.004 8.004 8.996 -0.992 RESID 78 (G): N 119.932 119.932 115.841 4.091 RESID 78 (G): C 175.944 175.944 175.389 0.555 RESID 78 (G): CA 47.219 47.219 44.961 2.258 RESID 78 (G): H 10.183 10.183 8.995 1.188 RESID 79 (G): N 104.505 104.505 104.373 0.132 RESID 79 (G): C 173.347 173.347 173.831 -0.484 RESID 79 (G): CA 45.092 45.092 45.001 0.091 RESID 79 (G): H 8.892 8.892 8.448 0.444 RESID 80 (R): N 119.144 119.144 119.544 -0.400 RESID 80 (R): HA 4.666 4.666 4.683 -0.017 RESID 80 (R): C 174.693 174.693 174.208 0.485 RESID 80 (R): CA 54.678 54.678 54.126 0.552 RESID 80 (R): CB 33.407 33.407 32.495 0.912 RESID 80 (R): H 7.281 7.281 7.380 -0.099 RESID 81 (A): N 126.229 126.229 125.805 0.424 RESID 81 (A): HA 4.201 4.201 4.995 -0.794 RESID 81 (A): C 176.967 176.967 177.337 -0.370 RESID 81 (A): CA 51.129 51.129 50.904 0.225 RESID 81 (A): CB 19.200 19.200 19.956 -0.756 RESID 81 (A): H 8.673 8.673 8.514 0.159 RESID 82 (L): N 125.471 125.471 120.092 5.379 RESID 82 (L): HA 4.424 4.424 4.966 -0.542 RESID 82 (L): C 177.436 177.436 176.149 1.287 RESID 82 (L): CA 56.150 56.150 53.890 2.260 RESID 82 (L): CB 43.273 43.273 42.461 0.812 RESID 82 (L): H 8.702 8.702 8.221 0.481 RESID 83 (K): N 123.609 123.609 121.126 2.483 RESID 83 (K): HA 5.005 5.005 5.190 -0.185 RESID 83 (K): C 174.759 174.759 175.200 -0.441 RESID 83 (K): CA 54.785 54.785 54.074 0.711 RESID 83 (K): CB 34.446 34.446 35.131 -0.685 RESID 83 (K): H 7.853 7.853 8.795 -0.942 RESID 84 (I): N 125.547 125.547 126.666 -1.119 RESID 84 (I): HA 5.699 5.699 5.456 0.243 RESID 84 (I): C 174.989 174.989 175.199 -0.210 RESID 84 (I): CA 58.419 58.419 59.891 -1.472 RESID 84 (I): CB 40.367 40.367 41.081 -0.714 RESID 84 (I): H 8.719 8.719 8.671 0.048 RESID 85 (D): N 124.650 124.650 125.903 -1.253 RESID 85 (D): HA 5.004 5.004 5.003 0.001 RESID 85 (D): C 175.302 175.302 174.665 0.637 RESID 85 (D): CA 52.481 52.481 51.484 0.997 RESID 85 (D): CB 45.469 45.469 44.811 0.658 RESID 85 (D): H 8.826 8.826 9.022 -0.196 RESID 86 (H): N 121.936 121.936 120.506 1.430 RESID 86 (H): HA 4.703 4.703 4.856 -0.153 RESID 86 (H): C 175.216 175.216 175.275 -0.059 RESID 86 (H): CA 57.944 57.944 57.446 0.498 RESID 86 (H): CB 31.480 31.480 30.254 1.226 RESID 86 (H): H 8.909 8.909 8.754 0.155 RESID 87 (T): N 116.612 116.612 117.582 -0.970 RESID 87 (T): HA 4.688 4.688 4.780 -0.092 RESID 87 (T): CA 61.030 61.030 60.154 0.876 RESID 87 (T): CB 69.903 69.903 71.435 -1.532 RESID 87 (T): H 8.521 8.521 8.873 -0.352 RESID 88 (F): N 123.233 123.233 122.898 0.335 RESID 88 (F): HA 5.294 5.294 4.989 0.305 RESID 88 (F): C 176.452 176.452 173.557 2.895 RESID 88 (F): CA 55.933 55.933 56.508 -0.575 RESID 88 (F): CB 41.113 41.113 41.866 -0.753 RESID 88 (F): H 8.145 8.145 8.458 -0.313 RESID 89 (Y): N 122.872 122.872 123.762 -0.890 RESID 89 (Y): HA 4.074 4.074 4.714 -0.640 RESID 89 (Y): C 173.089 173.089 173.574 -0.485 RESID 89 (Y): CA 57.529 57.529 55.601 1.928 RESID 89 (Y): CB 39.808 39.808 40.153 -0.345 RESID 89 (Y): H 8.242 8.242 7.490 0.752 RESID 90 (R): N 128.867 128.867 122.584 6.283 RESID 90 (R): HA 4.429 4.429 4.181 0.248 RESID 90 (R): CA 51.568 51.568 53.238 -1.670 RESID 90 (R): CB 30.994 30.994 30.150 0.844 RESID 90 (R): H 7.018 7.018 8.699 -1.681 RESID 91 (P): HA 4.190 4.190 4.067 0.123 RESID 91 (P): C 176.284 176.284 176.125 0.159 RESID 91 (P): CA 62.489 62.489 62.705 -0.216 RESID 91 (P): CB 33.047 33.047 31.976 1.071 RESID 92 (K): N 119.987 119.987 124.858 -4.871 RESID 92 (K): HA 4.682 4.682 4.444 0.238 RESID 92 (K): CA 54.687 54.687 55.991 -1.304 RESID 92 (K): CB 35.059 35.059 33.332 1.727 RESID 92 (K): H 8.672 8.672 8.618 0.054 RESID 93 (R): HA 4.174 4.174 4.197 -0.023 RESID 93 (R): C 178.848 178.848 177.674 1.174 RESID 93 (R): CA 59.192 59.192 58.670 0.522 RESID 93 (R): CB 29.796 29.796 29.559 0.237 RESID 94 (S): N 112.252 112.252 116.149 -3.897 RESID 94 (S): HA 4.266 4.266 4.332 -0.066 RESID 94 (S): C 175.827 175.827 175.090 0.737 RESID 94 (S): CA 60.087 60.087 60.547 -0.459 RESID 94 (S): CB 62.266 62.266 62.670 -0.404 RESID 94 (S): H 8.353 8.353 8.337 0.016 RESID 95 (L): N 122.261 122.261 119.500 2.761 RESID 95 (L): HA 4.665 4.665 4.546 0.119 RESID 95 (L): C 175.444 175.444 176.339 -0.895 RESID 95 (L): CA 54.104 54.104 53.326 0.778 RESID 95 (L): CB 41.912 41.912 41.564 0.348 RESID 95 (L): H 7.229 7.229 7.215 0.014 RESID 96 (Q): N 118.873 118.873 120.063 -1.190 RESID 96 (Q): HA 4.093 4.093 3.815 0.278 RESID 96 (Q): C 177.668 177.668 177.338 0.330 RESID 96 (Q): CA 60.710 60.710 59.115 1.595 RESID 96 (Q): CB 28.981 28.981 28.416 0.565 RESID 96 (Q): H 7.390 7.390 7.483 -0.093 RESID 97 (K): N 116.416 116.416 119.175 -2.759 RESID 97 (K): HA 4.117 4.117 4.170 -0.053 RESID 97 (K): C 179.237 179.237 178.954 0.283 RESID 97 (K): CA 59.393 59.393 58.431 0.962 RESID 97 (K): CB 31.516 31.516 31.392 0.124 RESID 97 (K): H 8.595 8.595 8.213 0.382 RESID 98 (Y): N 123.922 123.922 121.817 2.105 RESID 98 (Y): HA 4.137 4.137 4.137 0.000 RESID 98 (Y): C 177.309 177.309 177.791 -0.482 RESID 98 (Y): CA 62.229 62.229 61.663 0.566 RESID 98 (Y): CB 37.290 37.290 38.241 -0.951 RESID 98 (Y): H 7.558 7.558 7.575 -0.017 RESID 99 (Y): N 118.047 118.047 117.951 0.096 RESID 99 (Y): HA 5.108 5.108 3.932 1.176 RESID 99 (Y): CA 57.898 57.898 58.941 -1.043 RESID 99 (Y): CB 37.222 37.222 37.545 -0.323 RESID 99 (Y): H 8.624 8.624 7.667 0.957 RESID 100 (E): N 118.804 118.804 118.661 0.143 RESID 100 (E): HA 4.066 4.066 3.949 0.117 RESID 100 (E): C 178.595 178.595 178.552 0.043 RESID 100 (E): CA 59.485 59.485 59.331 0.154 RESID 100 (E): CB 29.795 29.795 29.153 0.642 RESID 100 (E): H 8.348 8.348 8.812 -0.464 RESID 101 (A): N 123.315 123.315 121.641 1.674 RESID 101 (A): HA 4.295 4.295 4.031 0.264 RESID 101 (A): C 181.438 181.438 179.703 1.735 RESID 101 (A): CA 54.858 54.858 54.658 0.200 RESID 101 (A): CB 18.677 18.677 18.534 0.143 RESID 101 (A): H 7.963 7.963 7.722 0.241 RESID 102 (V): N 120.092 120.092 117.947 2.145 RESID 102 (V): HA 3.777 3.777 3.592 0.185 RESID 102 (V): C 176.958 176.958 178.080 -1.122 RESID 102 (V): CA 67.405 67.405 65.892 1.513 RESID 102 (V): CB 31.836 31.836 31.731 0.105 RESID 102 (V): H 8.321 8.321 7.543 0.778 RESID 103 (K): N 120.226 120.226 118.970 1.256 RESID 103 (K): HA 3.926 3.926 4.032 -0.106 RESID 103 (K): C 178.354 178.354 178.492 -0.138 RESID 103 (K): CA 59.683 59.683 59.249 0.434 RESID 103 (K): CB 32.176 32.176 31.652 0.524 RESID 103 (K): H 8.266 8.266 7.794 0.472 RESID 104 (E): N 116.521 116.521 119.649 -3.128 RESID 104 (E): HA 3.961 3.961 4.015 -0.054 RESID 104 (E): C 178.628 178.628 178.276 0.352 RESID 104 (E): CA 59.110 59.110 59.196 -0.086 RESID 104 (E): CB 29.725 29.725 28.887 0.838 RESID 104 (E): H 8.027 8.027 8.236 -0.209 RESID 105 (E): N 118.569 118.569 117.386 1.183 RESID 105 (E): HA 3.900 3.900 4.297 -0.397 RESID 105 (E): C 178.399 178.399 179.417 -1.018 RESID 105 (E): CA 58.265 58.265 57.398 0.867 RESID 105 (E): CB 29.773 29.773 29.776 -0.003 RESID 105 (E): H 7.225 7.225 7.663 -0.438 RESID 106 (L): N 116.938 116.938 121.630 -4.692 RESID 106 (L): HA 4.033 4.033 3.958 0.075 RESID 106 (L): C 179.770 179.770 178.945 0.825 RESID 106 (L): CA 56.925 56.925 58.032 -1.107 RESID 106 (L): CB 40.285 40.285 41.441 -1.156 RESID 106 (L): H 8.273 8.273 7.420 0.853 RESID 107 (D): N 119.855 119.855 119.122 0.733 RESID 107 (D): HA 4.548 4.548 4.333 0.215 RESID 107 (D): C 177.891 177.891 178.221 -0.330 RESID 107 (D): CA 55.933 55.933 57.449 -1.516 RESID 107 (D): CB 40.714 40.714 40.665 0.049 RESID 107 (D): H 8.286 8.286 8.722 -0.436 RESID 108 (R): N 118.853 118.853 118.353 0.500 RESID 108 (R): HA 4.081 4.081 4.172 -0.091 RESID 108 (R): C 177.325 177.325 177.768 -0.443 RESID 108 (R): CA 58.009 58.009 57.716 0.293 RESID 108 (R): CB 30.404 30.404 29.924 0.480 RESID 108 (R): H 7.406 7.406 7.524 -0.118 RESID 109 (D): N 119.636 119.636 118.017 1.619 RESID 109 (D): HA 4.535 4.535 4.589 -0.054 RESID 109 (D): C 176.758 176.758 177.361 -0.603 RESID 109 (D): CA 55.238 55.238 55.377 -0.139 RESID 109 (D): CB 40.745 40.745 41.755 -1.010 RESID 109 (D): H 7.853 7.853 7.874 -0.021 RESID 110 (I): N 119.905 119.905 118.706 1.199 RESID 110 (I): HA 4.104 4.104 3.960 0.144 RESID 110 (I): C 176.642 176.642 176.764 -0.122 RESID 110 (I): CA 61.776 61.776 63.651 -1.875 RESID 110 (I): CB 38.454 38.454 38.714 -0.260 RESID 110 (I): H 7.623 7.623 7.433 0.190 RESID 111 (V): N 122.938 122.938 119.621 3.317 RESID 111 (V): HA 4.078 4.078 3.786 0.292 RESID 111 (V): C 176.668 176.668 175.871 0.797 RESID 111 (V): CA 63.037 63.037 63.693 -0.656 RESID 111 (V): CB 32.482 32.482 32.703 -0.221 RESID 111 (V): H 8.043 8.043 7.980 0.063 RESID 112 (S): N 118.345 118.345 122.972 -4.627 RESID 112 (S): HA 4.417 4.417 4.488 -0.071 RESID 112 (S): C 174.925 174.925 173.782 1.143 RESID 112 (S): CA 58.848 58.848 58.811 0.037 RESID 112 (S): CB 63.551 63.551 63.551 0.000 RESID 112 (S): H 8.210 8.210 8.953 -0.743 RESID 113 (K): N 122.729 122.729 115.962 6.767 RESID 113 (K): HA 4.318 4.318 3.926 0.392 RESID 113 (K): CA 56.596 56.596 57.704 -1.108 RESID 113 (K): CB 32.846 32.846 29.345 3.501 RESID 113 (K): H 8.295 8.295 8.076 0.219 RESID 114 (N): N 119.243 119.243 118.012 1.231 RESID 114 (N): HA 4.678 4.678 4.628 0.050 RESID 114 (N): CA 53.483 53.483 53.904 -0.421 RESID 114 (N): CB 38.858 38.858 39.440 -0.582 RESID 114 (N): H 8.372 8.372 8.523 -0.151 RESID 115 (N): N 119.155 119.155 117.757 1.398 RESID 115 (N): HA 4.682 4.682 4.827 -0.145 RESID 115 (N): C 174.877 174.877 173.938 0.939 RESID 115 (N): CA 53.483 53.483 52.372 1.111 RESID 115 (N): CB 38.858 38.858 40.462 -1.603 RESID 115 (N): H 8.372 8.372 8.123 0.249 RESID 116 (A): N 123.743 123.743 122.391 1.352 RESID 116 (A): HA 4.329 4.329 4.523 -0.194 RESID 116 (A): C 177.574 177.574 177.387 0.187 RESID 116 (A): CA 52.693 52.693 52.031 0.662 RESID 116 (A): CB 19.347 19.347 18.072 1.275 RESID 116 (A): H 8.116 8.116 8.584 -0.468 RESID 117 (E): N 120.161 120.161 121.225 -1.064 RESID 117 (E): HA 4.273 4.273 4.306 -0.033 RESID 117 (E): C 175.557 175.557 176.207 -0.650 RESID 117 (E): CA 56.659 56.659 56.165 0.494 RESID 117 (E): CB 30.154 30.154 30.407 -0.253 RESID 117 (E): H 8.220 8.220 8.729 -0.509 N HA C CA CB H RESID 3 (M): 0.549 -0.119 1.117 0.522 0.107 0.662 RESID 4 (G): -1.562 ----- 0.792 0.490 ----- 0.308 RESID 5 (N): 0.298 0.032 -0.860 0.038 0.687 -0.497 RESID 6 (E): 2.406 -0.050 -0.821 -0.183 0.998 0.337 RESID 7 (Y): -1.541 0.345 -0.235 -3.074 -0.378 0.407 RESID 8 (K): 5.625 -0.091 -1.111 -1.254 0.371 -0.243 RESID 9 (D): 2.823 -0.139 0.463 0.005 -0.780 0.052 RESID 10 (N): 0.954 -0.142 ----- 1.283 1.870 0.358 RESID 11 (A): ----- 0.070 ----- 0.563 -0.204 ----- RESID 12 (Y): -0.131 -0.151 2.113 -0.907 2.301 0.354 RESID 13 (I): -4.035 -0.055 -0.332 0.869 -1.377 -0.025 RESID 14 (Y): -4.414 -0.303 -1.096 -1.394 0.851 0.063 RESID 15 (I): -1.304 -0.884 -1.070 -0.111 1.022 -0.211 RESID 16 (G): 0.416 ----- -0.023 0.203 ----- 0.626 RESID 17 (N): -1.029 0.187 0.672 -0.439 0.069 0.205 RESID 18 (L): -3.782 -0.276 1.750 -1.104 -0.313 -0.027 RESID 19 (N): 4.736 -0.368 1.313 2.486 -1.476 0.252 RESID 20 (R): 4.556 -0.041 -0.991 -0.302 -0.429 0.214 RESID 21 (E): 3.201 0.087 0.714 0.286 1.596 0.843 RESID 22 (L): -7.425 0.286 1.972 0.621 0.596 -0.459 RESID 23 (T): -2.404 -0.237 -0.169 0.335 0.318 0.649 RESID 24 (E): -3.919 -0.344 0.489 2.594 -1.858 0.666 RESID 25 (G): -1.569 ----- -0.782 0.882 ----- 0.685 RESID 26 (D): 1.023 -0.055 -0.187 1.518 0.741 0.214 RESID 27 (I): -2.190 -0.124 0.522 0.240 -0.169 0.330 RESID 28 (L): -1.260 0.021 0.402 0.056 0.902 0.089 RESID 29 (T): 7.332 0.132 -0.974 0.432 -0.231 0.812 RESID 30 (V): 1.657 -0.120 1.867 1.345 1.674 0.012 RESID 31 (F): -7.617 -0.331 1.874 1.064 -0.981 0.135 RESID 32 (S): 4.048 0.804 -3.724 0.808 1.060 -0.321 RESID 33 (E): -1.762 -1.944 -3.267 0.765 -1.939 -0.599 RESID 34 (Y): -4.449 -0.847 -1.268 1.702 0.260 -0.869 RESID 35 (G): -2.994 ----- -1.414 -0.720 ----- 0.088 RESID 36 (V): -0.125 0.081 ----- 0.567 0.180 0.057 RESID 37 (P): ----- 0.776 ----- -0.734 0.468 ----- RESID 38 (V): -8.214 0.580 ----- -3.461 -0.268 0.547 RESID 39 (D): 2.068 -0.163 1.204 1.510 -1.085 -0.213 RESID 40 (V): -0.797 0.022 -2.730 0.224 -0.409 -0.829 RESID 41 (I): 2.435 0.097 2.398 2.240 1.844 -0.036 RESID 42 (L): 1.163 -0.190 -0.837 -0.006 0.228 -0.665 RESID 43 (S): 0.859 -0.571 0.545 1.314 0.076 -0.469 RESID 44 (R): 1.188 -0.222 -0.680 -0.274 1.469 0.346 RESID 45 (D): -0.477 -0.239 0.864 -0.134 0.592 0.227 RESID 46 (E): -0.990 -0.075 -1.563 0.142 -0.225 0.310 RESID 47 (N): -0.250 0.194 -0.342 0.341 0.337 0.367 RESID 48 (T): -5.168 0.024 1.133 -0.616 1.239 0.090 RESID 49 (G): 1.342 ----- 0.008 0.008 ----- 0.999 RESID 50 (E): 3.271 -0.305 0.667 1.497 0.089 -0.306 RESID 51 (S): -5.694 -0.141 1.061 -0.328 1.871 0.023 RESID 52 (Q): -3.688 0.333 0.744 -2.174 0.758 0.545 RESID 53 (G): 0.781 ----- -1.050 1.906 ----- 0.519 RESID 54 (F): -6.362 -0.017 -1.787 -0.021 -2.055 -0.376 RESID 55 (A): 0.828 0.222 -1.549 -1.273 2.994 0.174 RESID 56 (Y): -1.808 -0.136 0.985 -0.745 -0.198 0.022 RESID 57 (L): 1.683 -0.437 -2.144 1.243 0.574 -0.404 RESID 58 (K): 4.406 -0.519 0.116 -0.114 0.338 -0.740 RESID 59 (Y): 2.052 0.498 ----- -0.254 2.499 0.809 RESID 60 (E): 0.748 -0.266 -0.587 1.121 0.229 -0.042 RESID 61 (D): -0.881 0.083 0.319 -2.379 1.195 0.054 RESID 62 (Q): -0.951 0.128 0.947 0.320 -0.843 -0.035 RESID 63 (R): 2.325 -0.449 -0.024 -0.016 ----- 0.154 RESID 64 (S): 0.919 -0.483 -0.288 2.587 ----- 0.316 RESID 65 (T): -8.697 -0.449 -0.859 -0.962 -0.282 0.116 RESID 66 (I): 1.046 -0.175 -0.867 -0.937 0.503 -1.466 RESID 67 (L): -6.591 -0.142 1.678 -0.275 0.255 -0.932 RESID 68 (A): -0.403 -0.585 -1.173 0.896 0.397 0.136 RESID 69 (V): 1.769 -0.387 1.604 0.852 -0.087 0.559 RESID 70 (D): 3.477 -0.541 1.158 2.664 -1.712 0.333 RESID 71 (N): -5.310 0.299 0.451 1.121 2.561 -0.373 RESID 72 (L): -3.579 0.357 1.247 -0.676 0.677 1.054 RESID 73 (N): 0.827 -0.203 0.517 1.631 1.384 -0.819 RESID 74 (G): 1.629 ----- -0.879 0.781 ----- 0.473 RESID 75 (F): -0.021 -0.158 0.529 1.021 1.265 -0.039 RESID 76 (K): -0.839 0.305 -0.284 0.400 0.946 -0.491 RESID 77 (I): -7.294 0.140 1.661 -0.451 1.029 -0.992 RESID 78 (G): 4.091 ----- 0.555 2.258 ----- 1.188 RESID 79 (G): 0.132 ----- -0.484 0.091 ----- 0.444 RESID 80 (R): -0.400 -0.017 0.485 0.552 0.912 -0.099 RESID 81 (A): 0.424 -0.794 -0.370 0.225 -0.756 0.159 RESID 82 (L): 5.379 -0.542 1.287 2.260 0.812 0.481 RESID 83 (K): 2.483 -0.185 -0.441 0.711 -0.685 -0.942 RESID 84 (I): -1.119 0.243 -0.210 -1.472 -0.714 0.048 RESID 85 (D): -1.253 0.001 0.637 0.997 0.658 -0.196 RESID 86 (H): 1.430 -0.153 -0.059 0.498 1.226 0.155 RESID 87 (T): -0.970 -0.092 ----- 0.876 -1.532 -0.352 RESID 88 (F): 0.335 0.305 2.895 -0.575 -0.753 -0.313 RESID 89 (Y): -0.890 -0.640 -0.485 1.928 -0.345 0.752 RESID 90 (R): 6.283 0.248 ----- -1.670 0.844 -1.681 RESID 91 (P): ----- 0.123 0.159 -0.216 1.071 ----- RESID 92 (K): -4.871 0.238 ----- -1.304 1.727 0.054 RESID 93 (R): ----- -0.023 1.174 0.522 0.237 ----- RESID 94 (S): -3.897 -0.066 0.737 -0.459 -0.404 0.016 RESID 95 (L): 2.761 0.119 -0.895 0.778 0.348 0.014 RESID 96 (Q): -1.190 0.278 0.330 1.595 0.565 -0.093 RESID 97 (K): -2.759 -0.053 0.283 0.962 0.124 0.382 RESID 98 (Y): 2.105 0.000 -0.482 0.566 -0.951 -0.017 RESID 99 (Y): 0.096 1.176 ----- -1.043 -0.323 0.957 RESID 100 (E): 0.143 0.117 0.043 0.154 0.642 -0.464 RESID 101 (A): 1.674 0.264 1.735 0.200 0.143 0.241 RESID 102 (V): 2.145 0.185 -1.122 1.513 0.105 0.778 RESID 103 (K): 1.256 -0.106 -0.138 0.434 0.524 0.472 RESID 104 (E): -3.128 -0.054 0.352 -0.086 0.838 -0.209 RESID 105 (E): 1.183 -0.397 -1.018 0.867 -0.003 -0.438 RESID 106 (L): -4.692 0.075 0.825 -1.107 -1.156 0.853 RESID 107 (D): 0.733 0.215 -0.330 -1.516 0.049 -0.436 RESID 108 (R): 0.500 -0.091 -0.443 0.293 0.480 -0.118 RESID 109 (D): 1.619 -0.054 -0.603 -0.139 -1.010 -0.021 RESID 110 (I): 1.199 0.144 -0.122 -1.875 -0.260 0.190 RESID 111 (V): 3.317 0.292 0.797 -0.656 -0.221 0.063 RESID 112 (S): -4.627 -0.071 1.143 0.037 0.000 -0.743 RESID 113 (K): 6.767 0.392 ----- -1.108 3.501 0.219 RESID 114 (N): 1.231 0.050 ----- -0.421 -0.582 -0.151 RESID 115 (N): 1.398 -0.145 0.939 1.111 -1.603 0.249 RESID 116 (A): 1.352 -0.194 0.187 0.662 1.275 -0.468 RESID 117 (E): -1.064 -0.033 -0.650 0.494 -0.253 -0.509 DATA CS_STAT_INFO N RMS: 3.259 ppm Count: 111 Average Difference: 0.251 +/- 3.264 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 125 Average Difference: 0.030 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.147 ppm Count: 104 Average Difference: -0.064 +/- 1.151 ppm DATA CS_STAT_INFO CA RMS: 1.160 ppm Count: 116 Average Difference: -0.206 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 1.074 ppm Count: 105 Average Difference: -0.270 +/- 1.044 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 111 Average Difference: -0.041 +/- 0.517 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.657 -0.317 RESID 2 (A): C 177.830 177.830 176.866 0.964 RESID 2 (A): CA 52.693 52.693 52.462 0.231 RESID 2 (A): CB 19.359 19.359 19.711 -0.352 RESID 3 (M): N 119.580 119.580 121.931 -2.351 RESID 3 (M): HA 4.482 4.482 4.563 -0.081 RESID 3 (M): C 176.714 176.714 177.666 -0.952 RESID 3 (M): CA 55.590 55.590 54.695 0.895 RESID 3 (M): CB 32.922 32.922 31.974 0.948 RESID 3 (M): H 8.451 8.451 8.201 0.250 RESID 4 (G): N 109.951 109.951 112.087 -2.136 RESID 4 (G): C 174.082 174.082 174.828 -0.746 RESID 4 (G): CA 45.466 45.466 45.405 0.061 RESID 4 (G): H 8.400 8.400 8.882 -0.482 RESID 5 (N): N 118.667 118.667 117.481 1.186 RESID 5 (N): HA 4.684 4.684 4.592 0.092 RESID 5 (N): C 175.489 175.489 175.633 -0.144 RESID 5 (N): CA 53.501 53.501 54.193 -0.692 RESID 5 (N): CB 38.966 38.966 37.181 1.785 RESID 5 (N): H 8.378 8.378 8.047 0.331 RESID 6 (E): N 120.908 120.908 120.131 0.777 RESID 6 (E): HA 4.166 4.166 4.125 0.041 RESID 6 (E): C 176.336 176.336 176.878 -0.542 RESID 6 (E): CA 57.269 57.269 56.746 0.523 RESID 6 (E): CB 29.736 29.736 29.614 0.122 RESID 6 (E): H 8.620 8.620 7.731 0.889 RESID 7 (Y): N 120.339 120.339 115.983 4.356 RESID 7 (Y): HA 4.500 4.500 4.113 0.387 RESID 7 (Y): C 175.808 175.808 175.003 0.805 RESID 7 (Y): CA 58.151 58.151 59.673 -1.522 RESID 7 (Y): CB 38.194 38.194 36.610 1.584 RESID 7 (Y): H 8.045 8.045 7.985 0.060 RESID 8 (K): N 121.700 121.700 117.202 4.498 RESID 8 (K): HA 4.150 4.150 3.946 0.204 RESID 8 (K): C 175.868 175.868 176.626 -0.758 RESID 8 (K): CA 56.562 56.562 56.356 0.206 RESID 8 (K): CB 33.158 33.158 32.691 0.467 RESID 8 (K): H 7.829 7.829 7.737 0.092 RESID 9 (D): N 119.811 119.811 118.821 0.990 RESID 9 (D): HA 4.638 4.638 4.426 0.212 RESID 9 (D): C 175.972 175.972 175.511 0.461 RESID 9 (D): CA 54.624 54.624 55.514 -0.890 RESID 9 (D): CB 41.539 41.539 41.055 0.484 RESID 9 (D): H 8.137 8.137 8.197 -0.060 RESID 10 (N): N 119.794 119.794 116.139 3.655 RESID 10 (N): HA 4.972 4.972 4.728 0.244 RESID 10 (N): CA 52.845 52.845 53.270 -0.425 RESID 10 (N): CB 38.759 38.759 38.692 0.067 RESID 10 (N): H 8.292 8.292 7.698 0.594 RESID 11 (A): HA 4.603 4.603 4.365 0.238 RESID 11 (A): CA 53.249 53.249 52.344 0.905 RESID 11 (A): CB 19.188 19.188 19.159 0.029 RESID 12 (Y): N 118.889 118.889 119.151 -0.262 RESID 12 (Y): HA 5.144 5.144 4.746 0.398 RESID 12 (Y): C 177.773 177.773 175.267 2.506 RESID 12 (Y): CA 57.183 57.183 59.071 -1.888 RESID 12 (Y): CB 42.582 42.582 38.972 3.610 RESID 12 (Y): H 8.057 8.057 7.958 0.099 RESID 13 (I): N 112.765 112.765 120.331 -7.566 RESID 13 (I): HA 5.154 5.154 5.019 0.135 RESID 13 (I): C 174.312 174.312 174.429 -0.117 RESID 13 (I): CA 60.036 60.036 59.065 0.971 RESID 13 (I): CB 39.896 39.896 41.033 -1.137 RESID 13 (I): H 9.310 9.310 9.259 0.051 RESID 14 (Y): N 124.417 124.417 127.843 -3.426 RESID 14 (Y): HA 4.707 4.707 4.855 -0.148 RESID 14 (Y): C 173.058 173.058 174.008 -0.950 RESID 14 (Y): CA 56.212 56.212 57.495 -1.283 RESID 14 (Y): CB 40.219 40.219 39.870 0.349 RESID 14 (Y): H 9.252 9.252 8.995 0.257 RESID 15 (I): N 127.660 127.660 127.242 0.418 RESID 15 (I): HA 4.265 4.265 5.012 -0.747 RESID 15 (I): C 173.705 173.705 174.418 -0.713 RESID 15 (I): CA 59.486 59.486 59.446 0.040 RESID 15 (I): CB 40.002 40.002 40.072 -0.070 RESID 15 (I): H 8.558 8.558 8.535 0.023 RESID 16 (G): N 112.792 112.792 111.808 0.984 RESID 16 (G): C 173.110 173.110 172.708 0.402 RESID 16 (G): CA 43.249 43.249 43.558 -0.309 RESID 16 (G): H 9.516 9.516 8.799 0.717 RESID 17 (N): N 115.139 115.139 115.825 -0.686 RESID 17 (N): HA 4.396 4.396 4.239 0.157 RESID 17 (N): C 174.854 174.854 174.390 0.464 RESID 17 (N): CA 53.236 53.236 53.990 -0.754 RESID 17 (N): CB 37.933 37.933 38.230 -0.297 RESID 17 (N): H 8.511 8.511 8.381 0.130 RESID 18 (L): N 114.660 114.660 118.747 -4.087 RESID 18 (L): HA 4.036 4.036 4.308 -0.272 RESID 18 (L): C 178.161 178.161 176.788 1.373 RESID 18 (L): CA 53.884 53.884 54.702 -0.818 RESID 18 (L): CB 42.562 42.562 43.370 -0.808 RESID 18 (L): H 7.839 7.839 7.662 0.177 RESID 19 (N): N 122.707 122.707 118.489 4.218 RESID 19 (N): HA 4.363 4.363 4.556 -0.193 RESID 19 (N): C 178.037 178.037 176.520 1.517 RESID 19 (N): CA 54.604 54.604 54.480 0.124 RESID 19 (N): CB 38.812 38.812 39.274 -0.462 RESID 19 (N): H 8.779 8.779 8.692 0.087 RESID 20 (R): N 128.724 128.724 119.936 8.788 RESID 20 (R): HA 3.853 3.853 4.024 -0.171 RESID 20 (R): C 175.612 175.612 176.904 -1.292 RESID 20 (R): CA 58.774 58.774 58.334 0.440 RESID 20 (R): CB 29.684 29.684 30.099 -0.415 RESID 20 (R): H 8.954 8.954 8.758 0.196 RESID 21 (E): N 117.609 117.609 114.988 2.621 RESID 21 (E): HA 4.273 4.273 4.227 0.046 RESID 21 (E): C 177.285 177.285 175.929 1.356 RESID 21 (E): CA 56.782 56.782 55.837 0.945 RESID 21 (E): CB 30.498 30.498 28.788 1.710 RESID 21 (E): H 9.092 9.092 8.288 0.804 RESID 22 (L): N 116.169 116.169 122.316 -6.147 RESID 22 (L): HA 4.556 4.556 4.583 -0.027 RESID 22 (L): C 178.328 178.328 176.700 1.628 RESID 22 (L): CA 55.656 55.656 54.497 1.159 RESID 22 (L): CB 42.226 42.226 42.008 0.219 RESID 22 (L): H 7.208 7.208 7.126 0.082 RESID 23 (T): N 113.733 113.733 117.225 -3.492 RESID 23 (T): HA 4.349 4.349 4.791 -0.442 RESID 23 (T): C 175.225 175.225 175.207 0.018 RESID 23 (T): CA 59.960 59.960 59.035 0.925 RESID 23 (T): CB 72.172 72.172 71.659 0.513 RESID 23 (T): H 8.732 8.732 9.228 -0.496 RESID 24 (E): N 119.838 119.838 122.262 -2.424 RESID 24 (E): HA 3.657 3.657 4.024 -0.367 RESID 24 (E): C 178.983 178.983 178.950 0.033 RESID 24 (E): CA 63.571 63.571 60.688 2.882 RESID 24 (E): CB 27.346 27.346 29.458 -2.112 RESID 24 (E): H 9.761 9.761 9.045 0.716 RESID 25 (G): N 104.462 104.462 106.440 -1.978 RESID 25 (G): C 175.139 175.139 175.737 -0.598 RESID 25 (G): CA 47.605 47.605 46.946 0.659 RESID 25 (G): H 8.486 8.486 8.502 -0.016 RESID 26 (D): N 123.296 123.296 123.381 -0.085 RESID 26 (D): HA 4.570 4.570 4.477 0.093 RESID 26 (D): C 178.135 178.135 178.689 -0.554 RESID 26 (D): CA 57.812 57.812 57.513 0.299 RESID 26 (D): CB 41.885 41.885 40.800 1.085 RESID 26 (D): H 7.960 7.960 7.628 0.332 RESID 27 (I): N 118.853 118.853 120.742 -1.889 RESID 27 (I): HA 3.607 3.607 3.822 -0.215 RESID 27 (I): C 178.424 178.424 178.232 0.192 RESID 27 (I): CA 65.741 65.741 65.329 0.412 RESID 27 (I): CB 37.712 37.712 37.919 -0.207 RESID 27 (I): H 8.159 8.159 7.683 0.476 RESID 28 (L): N 118.549 118.549 120.151 -1.602 RESID 28 (L): HA 3.904 3.904 4.031 -0.127 RESID 28 (L): C 180.057 180.057 179.757 0.300 RESID 28 (L): CA 58.531 58.531 58.436 0.095 RESID 28 (L): CB 41.945 41.945 41.442 0.503 RESID 28 (L): H 8.414 8.414 8.586 -0.172 RESID 29 (T): N 122.156 122.156 115.340 6.816 RESID 29 (T): HA 4.032 4.032 3.960 0.072 RESID 29 (T): C 175.113 175.113 176.104 -0.991 RESID 29 (T): CA 66.754 66.754 66.340 0.414 RESID 29 (T): CB 68.490 68.490 69.031 -0.541 RESID 29 (T): H 8.715 8.715 8.095 0.620 RESID 30 (V): N 116.487 116.487 117.189 -0.702 RESID 30 (V): HA 3.831 3.831 3.920 -0.089 RESID 30 (V): C 179.968 179.968 177.149 2.819 RESID 30 (V): CA 65.515 65.515 64.817 0.698 RESID 30 (V): CB 33.044 33.044 31.617 1.427 RESID 30 (V): H 7.713 7.713 7.990 -0.277 RESID 31 (F): N 113.658 113.658 120.050 -6.392 RESID 31 (F): HA 3.867 3.867 4.517 -0.650 RESID 31 (F): C 179.577 179.577 177.647 1.930 RESID 31 (F): CA 62.403 62.403 61.316 1.087 RESID 31 (F): CB 37.313 37.313 38.511 -1.198 RESID 31 (F): H 8.876 8.876 8.785 0.091 RESID 32 (S): N 118.635 118.635 115.925 2.710 RESID 32 (S): HA 5.381 5.381 4.581 0.800 RESID 32 (S): C 172.662 172.662 176.312 -3.650 RESID 32 (S): CA 61.338 61.338 60.831 0.507 RESID 32 (S): CB 63.875 63.875 62.783 1.092 RESID 32 (S): H 8.106 8.106 8.269 -0.163 RESID 33 (E): N 121.234 121.234 122.441 -1.207 RESID 33 (E): HA 2.157 2.157 3.916 -1.759 RESID 33 (E): C 174.223 174.223 176.714 -2.491 RESID 33 (E): CA 59.640 59.640 58.084 1.556 RESID 33 (E): CB 27.831 27.831 29.216 -1.385 RESID 33 (E): H 6.964 6.964 7.577 -0.613 RESID 34 (Y): N 107.930 107.930 117.815 -9.885 RESID 34 (Y): HA 4.153 4.153 4.561 -0.408 RESID 34 (Y): C 173.208 173.208 174.594 -1.386 RESID 34 (Y): CA 57.329 57.329 56.970 0.359 RESID 34 (Y): CB 38.878 38.878 38.704 0.174 RESID 34 (Y): H 6.229 6.229 7.703 -1.474 RESID 35 (G): N 103.542 103.542 106.060 -2.518 RESID 35 (G): C 170.379 170.379 171.743 -1.364 RESID 35 (G): CA 44.679 44.679 44.438 0.242 RESID 35 (G): H 7.257 7.257 7.328 -0.071 RESID 36 (V): N 120.446 120.446 121.941 -1.495 RESID 36 (V): HA 4.504 4.504 4.303 0.201 RESID 36 (V): CA 59.715 59.715 59.352 0.363 RESID 36 (V): CB 34.031 34.031 33.043 0.988 RESID 36 (V): H 8.438 8.438 8.485 -0.047 RESID 37 (P): HA 4.703 4.703 4.434 0.269 RESID 37 (P): CA 62.374 62.374 63.429 -1.055 RESID 37 (P): CB 32.071 32.071 31.666 0.405 RESID 38 (V): N 113.929 113.929 117.544 -3.615 RESID 38 (V): HA 4.482 4.482 4.216 0.266 RESID 38 (V): CA 60.454 60.454 61.795 -1.341 RESID 38 (V): CB 32.504 32.504 32.866 -0.362 RESID 38 (V): H 8.966 8.966 8.555 0.411 RESID 39 (D): N 118.213 118.213 118.872 -0.659 RESID 39 (D): HA 4.675 4.675 4.954 -0.279 RESID 39 (D): C 174.637 174.637 173.699 0.938 RESID 39 (D): CA 54.688 54.688 54.456 0.232 RESID 39 (D): CB 43.807 43.807 43.812 -0.005 RESID 39 (D): H 7.500 7.500 7.759 -0.259 RESID 40 (V): N 121.576 121.576 123.951 -2.375 RESID 40 (V): HA 4.991 4.991 5.088 -0.097 RESID 40 (V): C 170.562 170.562 173.720 -3.158 RESID 40 (V): CA 60.358 60.358 59.607 0.751 RESID 40 (V): CB 34.219 34.219 34.905 -0.686 RESID 40 (V): H 7.657 7.657 8.519 -0.862 RESID 41 (I): N 125.384 125.384 122.700 2.684 RESID 41 (I): HA 4.818 4.818 4.730 0.088 RESID 41 (I): C 175.425 175.425 173.277 2.148 RESID 41 (I): CA 61.490 61.490 59.002 2.488 RESID 41 (I): CB 42.556 42.556 41.303 1.254 RESID 41 (I): H 8.901 8.901 9.120 -0.219 RESID 42 (L): N 128.888 128.888 126.748 2.140 RESID 42 (L): HA 4.461 4.461 4.678 -0.217 RESID 42 (L): C 174.934 174.934 175.716 -0.782 RESID 42 (L): CA 53.377 53.377 53.331 0.046 RESID 42 (L): CB 43.539 43.539 43.680 -0.141 RESID 42 (L): H 8.344 8.344 8.720 -0.376 RESID 43 (S): N 122.818 122.818 121.767 1.051 RESID 43 (S): HA 3.876 3.876 4.520 -0.644 RESID 43 (S): C 173.869 173.869 173.160 0.709 RESID 43 (S): CA 59.688 59.688 57.957 1.731 RESID 43 (S): CB 62.673 62.673 62.861 -0.188 RESID 43 (S): H 8.362 8.362 8.850 -0.488 RESID 44 (R): N 128.045 128.045 125.406 2.639 RESID 44 (R): HA 4.829 4.829 4.904 -0.075 RESID 44 (R): C 175.031 175.031 175.079 -0.048 RESID 44 (R): CA 54.062 54.062 53.661 0.401 RESID 44 (R): CB 34.298 34.298 33.164 1.134 RESID 44 (R): H 8.079 8.079 7.645 0.434 RESID 45 (D): N 123.491 123.491 121.252 2.239 RESID 45 (D): HA 4.237 4.237 4.475 -0.238 RESID 45 (D): C 177.487 177.487 177.002 0.485 RESID 45 (D): CA 54.917 54.917 54.349 0.568 RESID 45 (D): CB 43.611 43.611 42.845 0.766 RESID 45 (D): H 8.663 8.663 8.610 0.053 RESID 46 (E): N 125.446 125.446 124.472 0.974 RESID 46 (E): HA 3.907 3.907 4.144 -0.237 RESID 46 (E): C 175.655 175.655 176.442 -0.787 RESID 46 (E): CA 58.873 58.873 57.656 1.217 RESID 46 (E): CB 29.654 29.654 29.891 -0.237 RESID 46 (E): H 9.007 9.007 8.744 0.263 RESID 47 (N): N 115.343 115.343 117.322 -1.979 RESID 47 (N): HA 4.884 4.884 4.787 0.097 RESID 47 (N): C 176.665 176.665 176.961 -0.296 RESID 47 (N): CA 54.939 54.939 54.881 0.058 RESID 47 (N): CB 40.230 40.230 39.829 0.401 RESID 47 (N): H 8.947 8.947 8.697 0.250 RESID 48 (T): N 107.604 107.604 113.143 -5.539 RESID 48 (T): HA 4.468 4.468 4.459 0.009 RESID 48 (T): C 176.465 176.465 175.973 0.492 RESID 48 (T): CA 61.555 61.555 62.645 -1.090 RESID 48 (T): CB 71.342 71.342 69.995 1.347 RESID 48 (T): H 8.450 8.450 8.562 -0.112 RESID 49 (G): N 111.809 111.809 109.642 2.167 RESID 49 (G): C 173.193 173.193 173.332 -0.139 RESID 49 (G): CA 45.723 45.723 45.586 0.137 RESID 49 (G): H 8.632 8.632 7.862 0.770 RESID 50 (E): N 120.089 120.089 119.201 0.888 RESID 50 (E): HA 4.133 4.133 4.260 -0.127 RESID 50 (E): C 176.586 176.586 176.670 -0.084 RESID 50 (E): CA 56.532 56.532 55.496 1.036 RESID 50 (E): CB 31.084 31.084 29.558 1.526 RESID 50 (E): H 7.825 7.825 8.195 -0.370 RESID 51 (S): N 115.686 115.686 120.408 -4.722 RESID 51 (S): HA 4.273 4.273 4.316 -0.043 RESID 51 (S): C 176.516 176.516 174.809 1.707 RESID 51 (S): CA 58.415 58.415 59.516 -1.101 RESID 51 (S): CB 64.668 64.668 63.626 1.042 RESID 51 (S): H 8.871 8.871 8.599 0.272 RESID 52 (Q): N 123.284 123.284 121.269 2.015 RESID 52 (Q): HA 4.491 4.491 4.395 0.096 RESID 52 (Q): C 177.471 177.471 176.440 1.031 RESID 52 (Q): CA 55.147 55.147 54.787 0.360 RESID 52 (Q): CB 29.880 29.880 29.508 0.372 RESID 52 (Q): H 9.103 9.103 8.792 0.311 RESID 53 (G): N 105.865 105.865 107.145 -1.280 RESID 53 (G): C 172.010 172.010 172.785 -0.775 RESID 53 (G): CA 46.645 46.645 45.125 1.520 RESID 53 (G): H 8.888 8.888 8.263 0.625 RESID 54 (F): N 112.097 112.097 118.324 -6.227 RESID 54 (F): HA 5.346 5.346 5.300 0.046 RESID 54 (F): C 171.548 171.548 173.368 -1.820 RESID 54 (F): CA 55.671 55.671 55.574 0.097 RESID 54 (F): CB 40.680 40.680 42.452 -1.772 RESID 54 (F): H 6.879 6.879 7.167 -0.288 RESID 55 (A): N 122.332 122.332 121.908 0.424 RESID 55 (A): HA 5.123 5.123 4.820 0.303 RESID 55 (A): C 173.074 173.074 174.403 -1.329 RESID 55 (A): CA 49.529 49.529 50.957 -1.428 RESID 55 (A): CB 25.739 25.739 22.682 3.057 RESID 55 (A): H 9.051 9.051 8.840 0.211 RESID 56 (Y): N 115.022 115.022 116.021 -0.999 RESID 56 (Y): HA 5.674 5.674 5.765 -0.091 RESID 56 (Y): C 175.292 175.292 174.167 1.125 RESID 56 (Y): CA 55.581 55.581 56.778 -1.197 RESID 56 (Y): CB 42.347 42.347 42.972 -0.625 RESID 56 (Y): H 9.007 9.007 8.965 0.042 RESID 57 (L): N 122.695 122.695 121.718 0.977 RESID 57 (L): HA 4.759 4.759 5.443 -0.684 RESID 57 (L): C 172.173 172.173 173.991 -1.818 RESID 57 (L): CA 54.816 54.816 53.732 1.084 RESID 57 (L): CB 46.906 46.906 46.510 0.396 RESID 57 (L): H 8.648 8.648 9.029 -0.381 RESID 58 (K): N 125.954 125.954 119.081 6.873 RESID 58 (K): HA 4.465 4.465 4.861 -0.396 RESID 58 (K): C 174.900 174.900 174.083 0.817 RESID 58 (K): CA 54.623 54.623 54.861 -0.238 RESID 58 (K): CB 36.546 36.546 35.819 0.727 RESID 58 (K): H 7.948 7.948 9.045 -1.097 RESID 59 (Y): N 126.396 126.396 124.565 1.831 RESID 59 (Y): HA 5.100 5.100 4.720 0.380 RESID 59 (Y): CA 57.974 57.974 55.813 2.161 RESID 59 (Y): CB 42.498 42.498 41.649 0.849 RESID 59 (Y): H 9.007 9.007 8.224 0.783 RESID 60 (E): N 120.848 120.848 127.767 -6.919 RESID 60 (E): HA 3.873 3.873 4.120 -0.247 RESID 60 (E): C 175.081 175.081 174.775 0.306 RESID 60 (E): CA 59.053 59.053 55.943 3.110 RESID 60 (E): CB 30.867 30.867 28.884 1.983 RESID 60 (E): H 8.973 8.973 8.519 0.454 RESID 61 (D): N 117.604 117.604 122.331 -4.727 RESID 61 (D): HA 4.866 4.866 4.477 0.389 RESID 61 (D): C 176.598 176.598 174.931 1.667 RESID 61 (D): CA 51.112 51.112 54.450 -3.337 RESID 61 (D): CB 43.424 43.424 42.142 1.282 RESID 61 (D): H 8.017 8.017 7.959 0.058 RESID 62 (Q): N 126.427 126.427 124.864 1.563 RESID 62 (Q): HA 4.270 4.270 4.164 0.106 RESID 62 (Q): C 178.514 178.514 177.450 1.064 RESID 62 (Q): CA 58.505 58.505 59.225 -0.720 RESID 62 (Q): CB 27.973 27.973 29.024 -1.051 RESID 62 (Q): H 9.007 9.007 8.879 0.128 RESID 63 (R): N 121.369 121.369 119.191 2.178 RESID 63 (R): HA 3.720 3.720 4.275 -0.555 RESID 63 (R): C 178.566 178.566 178.584 -0.018 RESID 63 (R): CA 59.082 59.082 58.320 0.762 RESID 63 (R): H 9.013 9.013 8.367 0.646 RESID 64 (S): N 115.216 115.216 115.610 -0.394 RESID 64 (S): HA 3.746 3.746 4.446 -0.700 RESID 64 (S): C 175.695 175.695 176.268 -0.573 RESID 64 (S): CA 63.651 63.651 61.213 2.438 RESID 64 (S): H 8.207 8.207 9.235 -1.028 RESID 65 (T): N 111.402 111.402 120.104 -8.702 RESID 65 (T): HA 3.785 3.785 4.115 -0.330 RESID 65 (T): C 175.556 175.556 176.484 -0.928 RESID 65 (T): CA 66.178 66.178 67.202 -1.024 RESID 65 (T): CB 68.414 68.414 68.802 -0.388 RESID 65 (T): H 7.640 7.640 7.781 -0.141 RESID 66 (I): N 122.905 122.905 122.043 0.862 RESID 66 (I): HA 3.702 3.702 3.862 -0.160 RESID 66 (I): C 177.292 177.292 177.690 -0.398 RESID 66 (I): CA 64.254 64.254 65.522 -1.268 RESID 66 (I): CB 38.399 38.399 37.780 0.619 RESID 66 (I): H 6.702 6.702 7.731 -1.029 RESID 67 (L): N 114.425 114.425 120.357 -5.932 RESID 67 (L): HA 3.730 3.730 3.772 -0.042 RESID 67 (L): C 179.641 179.641 178.559 1.082 RESID 67 (L): CA 57.587 57.587 58.022 -0.435 RESID 67 (L): CB 41.682 41.682 41.117 0.565 RESID 67 (L): H 6.975 6.975 7.639 -0.664 RESID 68 (A): N 120.639 120.639 120.892 -0.253 RESID 68 (A): HA 3.435 3.435 3.287 0.148 RESID 68 (A): C 179.087 179.087 179.550 -0.463 RESID 68 (A): CA 55.736 55.736 54.733 1.003 RESID 68 (A): CB 19.013 19.013 18.264 0.749 RESID 68 (A): H 8.225 8.225 7.762 0.463 RESID 69 (V): N 118.866 118.866 118.053 0.813 RESID 69 (V): HA 3.239 3.239 3.581 -0.342 RESID 69 (V): C 178.798 178.798 178.034 0.764 RESID 69 (V): CA 67.025 67.025 67.149 -0.124 RESID 69 (V): CB 31.837 31.837 31.747 0.090 RESID 69 (V): H 8.162 8.162 7.555 0.607 RESID 70 (D): N 117.230 117.230 117.274 -0.044 RESID 70 (D): HA 4.054 4.054 4.401 -0.347 RESID 70 (D): C 178.297 178.297 177.271 1.026 RESID 70 (D): CA 57.269 57.269 57.028 0.241 RESID 70 (D): CB 39.622 39.622 41.380 -1.758 RESID 70 (D): H 8.262 8.262 8.315 -0.053 RESID 71 (N): N 111.214 111.214 115.760 -4.546 RESID 71 (N): HA 4.863 4.863 4.646 0.217 RESID 71 (N): C 176.614 176.614 176.723 -0.109 RESID 71 (N): CA 55.601 55.601 54.532 1.069 RESID 71 (N): CB 41.600 41.600 39.929 1.671 RESID 71 (N): H 7.541 7.541 8.211 -0.670 RESID 72 (L): N 116.127 116.127 117.463 -1.336 RESID 72 (L): HA 4.649 4.649 4.128 0.521 RESID 72 (L): C 177.465 177.465 176.699 0.766 RESID 72 (L): CA 54.351 54.351 55.546 -1.195 RESID 72 (L): CB 42.548 42.548 41.707 0.841 RESID 72 (L): H 8.323 8.323 7.327 0.996 RESID 73 (N): N 118.792 118.792 117.762 1.030 RESID 73 (N): HA 4.411 4.411 4.584 -0.173 RESID 73 (N): C 177.085 177.085 176.438 0.647 RESID 73 (N): CA 56.554 56.554 54.806 1.748 RESID 73 (N): CB 39.458 39.458 37.952 1.506 RESID 73 (N): H 6.965 6.965 7.475 -0.510 RESID 74 (G): N 115.779 115.779 114.337 1.442 RESID 74 (G): C 172.848 172.848 173.932 -1.084 RESID 74 (G): CA 45.758 45.758 44.931 0.827 RESID 74 (G): H 9.389 9.389 8.761 0.628 RESID 75 (F): N 123.194 123.194 122.892 0.302 RESID 75 (F): HA 4.287 4.287 4.386 -0.099 RESID 75 (F): C 174.778 174.778 174.477 0.301 RESID 75 (F): CA 58.873 58.873 58.339 0.534 RESID 75 (F): CB 41.602 41.602 40.259 1.343 RESID 75 (F): H 8.133 8.133 8.045 0.088 RESID 76 (K): N 127.364 127.364 128.808 -1.444 RESID 76 (K): HA 4.671 4.671 4.780 -0.109 RESID 76 (K): C 175.286 175.286 175.684 -0.398 RESID 76 (K): CA 56.252 56.252 55.682 0.570 RESID 76 (K): CB 33.201 33.201 32.410 0.791 RESID 76 (K): H 7.596 7.596 7.948 -0.352 RESID 77 (I): N 120.094 120.094 127.567 -7.473 RESID 77 (I): HA 4.358 4.358 4.223 0.135 RESID 77 (I): C 177.519 177.519 175.753 1.766 RESID 77 (I): CA 60.503 60.503 61.130 -0.627 RESID 77 (I): CB 40.636 40.636 40.256 0.380 RESID 77 (I): H 8.004 8.004 9.142 -1.138 RESID 78 (G): N 119.932 119.932 116.212 3.720 RESID 78 (G): C 175.944 175.944 175.286 0.658 RESID 78 (G): CA 47.219 47.219 45.114 2.105 RESID 78 (G): H 10.183 10.183 8.995 1.188 RESID 79 (G): N 104.505 104.505 105.278 -0.773 RESID 79 (G): C 173.347 173.347 173.841 -0.494 RESID 79 (G): CA 45.092 45.092 44.840 0.252 RESID 79 (G): H 8.892 8.892 8.390 0.502 RESID 80 (R): N 119.144 119.144 117.688 1.456 RESID 80 (R): HA 4.666 4.666 4.632 0.034 RESID 80 (R): C 174.693 174.693 173.406 1.287 RESID 80 (R): CA 54.678 54.678 54.179 0.499 RESID 80 (R): CB 33.407 33.407 32.333 1.074 RESID 80 (R): H 7.281 7.281 7.474 -0.193 RESID 81 (A): N 126.229 126.229 123.104 3.125 RESID 81 (A): HA 4.201 4.201 5.239 -1.038 RESID 81 (A): C 176.967 176.967 177.045 -0.078 RESID 81 (A): CA 51.129 51.129 50.722 0.407 RESID 81 (A): CB 19.200 19.200 20.538 -1.338 RESID 81 (A): H 8.673 8.673 8.374 0.299 RESID 82 (L): N 125.471 125.471 120.082 5.389 RESID 82 (L): HA 4.424 4.424 4.805 -0.381 RESID 82 (L): C 177.436 177.436 175.996 1.440 RESID 82 (L): CA 56.150 56.150 54.354 1.796 RESID 82 (L): CB 43.273 43.273 42.575 0.698 RESID 82 (L): H 8.702 8.702 8.562 0.140 RESID 83 (K): N 123.609 123.609 122.539 1.070 RESID 83 (K): HA 5.005 5.005 5.078 -0.073 RESID 83 (K): C 174.759 174.759 175.119 -0.360 RESID 83 (K): CA 54.785 54.785 54.150 0.635 RESID 83 (K): CB 34.446 34.446 34.981 -0.535 RESID 83 (K): H 7.853 7.853 8.871 -1.018 RESID 84 (I): N 125.547 125.547 126.428 -0.881 RESID 84 (I): HA 5.699 5.699 5.482 0.217 RESID 84 (I): C 174.989 174.989 175.377 -0.388 RESID 84 (I): CA 58.419 58.419 59.773 -1.354 RESID 84 (I): CB 40.367 40.367 41.747 -1.380 RESID 84 (I): H 8.719 8.719 8.612 0.107 RESID 85 (D): N 124.650 124.650 123.988 0.662 RESID 85 (D): HA 5.004 5.004 5.015 -0.011 RESID 85 (D): C 175.302 175.302 174.254 1.048 RESID 85 (D): CA 52.481 52.481 52.230 0.251 RESID 85 (D): CB 45.469 45.469 44.830 0.639 RESID 85 (D): H 8.826 8.826 8.911 -0.085 RESID 86 (H): N 121.936 121.936 118.362 3.574 RESID 86 (H): HA 4.703 4.703 5.141 -0.438 RESID 86 (H): C 175.216 175.216 175.401 -0.185 RESID 86 (H): CA 57.944 57.944 56.249 1.695 RESID 86 (H): CB 31.480 31.480 31.495 -0.016 RESID 86 (H): H 8.909 8.909 8.856 0.053 RESID 87 (T): N 116.612 116.612 118.776 -2.164 RESID 87 (T): HA 4.688 4.688 4.855 -0.167 RESID 87 (T): CA 61.030 61.030 61.304 -0.274 RESID 87 (T): CB 69.903 69.903 71.079 -1.176 RESID 87 (T): H 8.521 8.521 8.635 -0.114 RESID 88 (F): N 123.233 123.233 129.886 -6.653 RESID 88 (F): HA 5.294 5.294 4.886 0.408 RESID 88 (F): C 176.452 176.452 174.103 2.349 RESID 88 (F): CA 55.933 55.933 56.292 -0.359 RESID 88 (F): CB 41.113 41.113 39.721 1.392 RESID 88 (F): H 8.145 8.145 8.703 -0.558 RESID 89 (Y): N 122.872 122.872 125.912 -3.040 RESID 89 (Y): HA 4.074 4.074 4.615 -0.541 RESID 89 (Y): C 173.089 173.089 174.093 -1.004 RESID 89 (Y): CA 57.529 57.529 56.028 1.501 RESID 89 (Y): CB 39.808 39.808 39.588 0.220 RESID 89 (Y): H 8.242 8.242 7.798 0.444 RESID 90 (R): N 128.867 128.867 122.785 6.082 RESID 90 (R): HA 4.429 4.429 4.019 0.410 RESID 90 (R): CA 51.568 51.568 52.670 -1.102 RESID 90 (R): CB 30.994 30.994 29.277 1.717 RESID 90 (R): H 7.018 7.018 8.407 -1.389 RESID 91 (P): HA 4.190 4.190 3.921 0.269 RESID 91 (P): C 176.284 176.284 176.153 0.131 RESID 91 (P): CA 62.489 62.489 62.087 0.402 RESID 91 (P): CB 33.047 33.047 31.594 1.453 RESID 92 (K): N 119.987 119.987 124.226 -4.239 RESID 92 (K): HA 4.682 4.682 4.190 0.492 RESID 92 (K): CA 54.687 54.687 55.804 -1.117 RESID 92 (K): CB 35.059 35.059 32.950 2.109 RESID 92 (K): H 8.672 8.672 8.387 0.285 RESID 93 (R): HA 4.174 4.174 4.117 0.057 RESID 93 (R): C 178.848 178.848 178.583 0.265 RESID 93 (R): CA 59.192 59.192 58.748 0.444 RESID 93 (R): CB 29.796 29.796 29.704 0.091 RESID 94 (S): N 112.252 112.252 114.379 -2.127 RESID 94 (S): HA 4.266 4.266 4.284 -0.018 RESID 94 (S): C 175.827 175.827 175.288 0.539 RESID 94 (S): CA 60.087 60.087 60.869 -0.782 RESID 94 (S): CB 62.266 62.266 62.833 -0.567 RESID 94 (S): H 8.353 8.353 8.417 -0.064 RESID 95 (L): N 122.261 122.261 119.047 3.214 RESID 95 (L): HA 4.665 4.665 4.733 -0.068 RESID 95 (L): C 175.444 175.444 177.919 -2.475 RESID 95 (L): CA 54.104 54.104 54.054 0.049 RESID 95 (L): CB 41.912 41.912 41.282 0.630 RESID 95 (L): H 7.229 7.229 7.852 -0.623 RESID 96 (Q): N 118.873 118.873 121.064 -2.191 RESID 96 (Q): HA 4.093 4.093 4.135 -0.042 RESID 96 (Q): C 177.668 177.668 177.604 0.064 RESID 96 (Q): CA 60.710 60.710 59.058 1.652 RESID 96 (Q): CB 28.981 28.981 28.508 0.473 RESID 96 (Q): H 7.390 7.390 7.883 -0.493 RESID 97 (K): N 116.416 116.416 119.242 -2.826 RESID 97 (K): HA 4.117 4.117 4.128 -0.011 RESID 97 (K): C 179.237 179.237 179.180 0.057 RESID 97 (K): CA 59.393 59.393 58.287 1.106 RESID 97 (K): CB 31.516 31.516 31.521 -0.005 RESID 97 (K): H 8.595 8.595 8.414 0.181 RESID 98 (Y): N 123.922 123.922 122.374 1.548 RESID 98 (Y): HA 4.137 4.137 4.166 -0.029 RESID 98 (Y): C 177.309 177.309 177.636 -0.327 RESID 98 (Y): CA 62.229 62.229 62.225 0.004 RESID 98 (Y): CB 37.290 37.290 38.560 -1.270 RESID 98 (Y): H 7.558 7.558 8.153 -0.595 RESID 99 (Y): N 118.047 118.047 118.393 -0.346 RESID 99 (Y): HA 5.108 5.108 4.174 0.934 RESID 99 (Y): CA 57.898 57.898 62.272 -4.374 RESID 99 (Y): CB 37.222 37.222 38.250 -1.028 RESID 99 (Y): H 8.624 8.624 8.085 0.539 RESID 100 (E): N 118.804 118.804 118.232 0.572 RESID 100 (E): HA 4.066 4.066 3.997 0.069 RESID 100 (E): C 178.595 178.595 178.364 0.231 RESID 100 (E): CA 59.485 59.485 59.365 0.120 RESID 100 (E): CB 29.795 29.795 29.156 0.639 RESID 100 (E): H 8.348 8.348 8.707 -0.359 RESID 101 (A): N 123.315 123.315 122.193 1.122 RESID 101 (A): HA 4.295 4.295 4.016 0.279 RESID 101 (A): C 181.438 181.438 179.557 1.881 RESID 101 (A): CA 54.858 54.858 54.818 0.040 RESID 101 (A): CB 18.677 18.677 18.473 0.204 RESID 101 (A): H 7.963 7.963 7.621 0.342 RESID 102 (V): N 120.092 120.092 117.964 2.128 RESID 102 (V): HA 3.777 3.777 3.657 0.120 RESID 102 (V): C 176.958 176.958 178.474 -1.516 RESID 102 (V): CA 67.405 67.405 65.754 1.651 RESID 102 (V): CB 31.836 31.836 31.335 0.501 RESID 102 (V): H 8.321 8.321 7.819 0.502 RESID 103 (K): N 120.226 120.226 119.244 0.982 RESID 103 (K): HA 3.926 3.926 4.037 -0.111 RESID 103 (K): C 178.354 178.354 178.502 -0.148 RESID 103 (K): CA 59.683 59.683 59.678 0.005 RESID 103 (K): CB 32.176 32.176 31.768 0.408 RESID 103 (K): H 8.266 8.266 8.162 0.104 RESID 104 (E): N 116.521 116.521 119.141 -2.620 RESID 104 (E): HA 3.961 3.961 4.123 -0.162 RESID 104 (E): C 178.628 178.628 178.248 0.380 RESID 104 (E): CA 59.110 59.110 58.848 0.262 RESID 104 (E): CB 29.725 29.725 28.820 0.905 RESID 104 (E): H 8.027 8.027 8.242 -0.215 RESID 105 (E): N 118.569 118.569 117.051 1.518 RESID 105 (E): HA 3.900 3.900 4.355 -0.455 RESID 105 (E): C 178.399 178.399 177.874 0.525 RESID 105 (E): CA 58.265 58.265 57.484 0.781 RESID 105 (E): CB 29.773 29.773 30.280 -0.507 RESID 105 (E): H 7.225 7.225 7.877 -0.652 RESID 106 (L): N 116.938 116.938 118.979 -2.041 RESID 106 (L): HA 4.033 4.033 4.349 -0.316 RESID 106 (L): C 179.770 179.770 179.022 0.748 RESID 106 (L): CA 56.925 56.925 56.666 0.259 RESID 106 (L): CB 40.285 40.285 42.572 -2.287 RESID 106 (L): H 8.273 8.273 7.301 0.972 RESID 107 (D): N 119.855 119.855 119.739 0.116 RESID 107 (D): HA 4.548 4.548 4.340 0.208 RESID 107 (D): C 177.891 177.891 177.874 0.017 RESID 107 (D): CA 55.933 55.933 57.910 -1.977 RESID 107 (D): CB 40.714 40.714 40.812 -0.098 RESID 107 (D): H 8.286 8.286 8.848 -0.562 RESID 108 (R): N 118.853 118.853 116.816 2.037 RESID 108 (R): HA 4.081 4.081 4.075 0.006 RESID 108 (R): C 177.325 177.325 177.769 -0.444 RESID 108 (R): CA 58.009 58.009 58.559 -0.550 RESID 108 (R): CB 30.404 30.404 29.379 1.025 RESID 108 (R): H 7.406 7.406 8.451 -1.045 RESID 109 (D): N 119.636 119.636 116.839 2.797 RESID 109 (D): HA 4.535 4.535 4.669 -0.134 RESID 109 (D): C 176.758 176.758 177.170 -0.412 RESID 109 (D): CA 55.238 55.238 55.313 -0.075 RESID 109 (D): CB 40.745 40.745 41.538 -0.793 RESID 109 (D): H 7.853 7.853 7.961 -0.108 RESID 110 (I): N 119.905 119.905 118.343 1.562 RESID 110 (I): HA 4.104 4.104 4.098 0.006 RESID 110 (I): C 176.642 176.642 176.681 -0.039 RESID 110 (I): CA 61.776 61.776 62.343 -0.567 RESID 110 (I): CB 38.454 38.454 39.193 -0.739 RESID 110 (I): H 7.623 7.623 7.396 0.227 RESID 111 (V): N 122.938 122.938 120.333 2.605 RESID 111 (V): HA 4.078 4.078 3.948 0.130 RESID 111 (V): C 176.668 176.668 177.286 -0.618 RESID 111 (V): CA 63.037 63.037 63.271 -0.234 RESID 111 (V): CB 32.482 32.482 33.180 -0.698 RESID 111 (V): H 8.043 8.043 8.077 -0.034 RESID 112 (S): N 118.345 118.345 124.273 -5.928 RESID 112 (S): HA 4.417 4.417 4.569 -0.152 RESID 112 (S): C 174.925 174.925 173.394 1.531 RESID 112 (S): CA 58.848 58.848 58.051 0.797 RESID 112 (S): CB 63.551 63.551 61.341 2.210 RESID 112 (S): H 8.210 8.210 8.703 -0.493 RESID 113 (K): N 122.729 122.729 119.775 2.954 RESID 113 (K): HA 4.318 4.318 3.972 0.346 RESID 113 (K): CA 56.596 56.596 57.367 -0.771 RESID 113 (K): CB 32.846 32.846 30.633 2.213 RESID 113 (K): H 8.295 8.295 7.558 0.737 RESID 114 (N): N 119.243 119.243 120.749 -1.506 RESID 114 (N): HA 4.678 4.678 4.870 -0.192 RESID 114 (N): CA 53.483 53.483 52.760 0.723 RESID 114 (N): CB 38.858 38.858 38.975 -0.117 RESID 114 (N): H 8.372 8.372 8.330 0.042 RESID 115 (N): N 119.155 119.155 122.424 -3.269 RESID 115 (N): HA 4.682 4.682 4.616 0.066 RESID 115 (N): C 174.877 174.877 175.190 -0.313 RESID 115 (N): CA 53.483 53.483 54.322 -0.839 RESID 115 (N): CB 38.858 38.858 38.427 0.431 RESID 115 (N): H 8.372 8.372 8.428 -0.056 RESID 116 (A): N 123.743 123.743 121.460 2.283 RESID 116 (A): HA 4.329 4.329 4.507 -0.178 RESID 116 (A): C 177.574 177.574 176.533 1.041 RESID 116 (A): CA 52.693 52.693 51.708 0.985 RESID 116 (A): CB 19.347 19.347 20.723 -1.376 RESID 116 (A): H 8.116 8.116 7.579 0.537 RESID 117 (E): N 120.161 120.161 120.468 -0.307 RESID 117 (E): HA 4.273 4.273 4.352 -0.079 RESID 117 (E): C 175.557 175.557 175.784 -0.227 RESID 117 (E): CA 56.659 56.659 57.416 -0.757 RESID 117 (E): CB 30.154 30.154 30.221 -0.067 RESID 117 (E): H 8.220 8.220 8.582 -0.362 N HA C CA CB H RESID 3 (M): -2.351 -0.081 -0.952 0.895 0.948 0.250 RESID 4 (G): -2.136 ----- -0.746 0.061 ----- -0.482 RESID 5 (N): 1.186 0.092 -0.144 -0.692 1.785 0.331 RESID 6 (E): 0.777 0.041 -0.542 0.523 0.122 0.889 RESID 7 (Y): 4.356 0.387 0.805 -1.522 1.584 0.060 RESID 8 (K): 4.498 0.204 -0.758 0.206 0.467 0.092 RESID 9 (D): 0.990 0.212 0.461 -0.890 0.484 -0.060 RESID 10 (N): 3.655 0.244 ----- -0.425 0.067 0.594 RESID 11 (A): ----- 0.238 ----- 0.905 0.029 ----- RESID 12 (Y): -0.262 0.398 2.506 -1.888 3.610 0.099 RESID 13 (I): -7.566 0.135 -0.117 0.971 -1.137 0.051 RESID 14 (Y): -3.426 -0.148 -0.950 -1.283 0.349 0.257 RESID 15 (I): 0.418 -0.747 -0.713 0.040 -0.070 0.023 RESID 16 (G): 0.984 ----- 0.402 -0.309 ----- 0.717 RESID 17 (N): -0.686 0.157 0.464 -0.754 -0.297 0.130 RESID 18 (L): -4.087 -0.272 1.373 -0.818 -0.808 0.177 RESID 19 (N): 4.218 -0.193 1.517 0.124 -0.462 0.087 RESID 20 (R): 8.788 -0.171 -1.292 0.440 -0.415 0.196 RESID 21 (E): 2.621 0.046 1.356 0.945 1.710 0.804 RESID 22 (L): -6.147 -0.027 1.628 1.159 0.219 0.082 RESID 23 (T): -3.492 -0.442 0.018 0.925 0.513 -0.496 RESID 24 (E): -2.424 -0.367 0.033 2.882 -2.112 0.716 RESID 25 (G): -1.978 ----- -0.598 0.659 ----- -0.016 RESID 26 (D): -0.085 0.093 -0.554 0.299 1.085 0.332 RESID 27 (I): -1.889 -0.215 0.192 0.412 -0.207 0.476 RESID 28 (L): -1.602 -0.127 0.300 0.095 0.503 -0.172 RESID 29 (T): 6.816 0.072 -0.991 0.414 -0.541 0.620 RESID 30 (V): -0.702 -0.089 2.819 0.698 1.427 -0.277 RESID 31 (F): -6.392 -0.650 1.930 1.087 -1.198 0.091 RESID 32 (S): 2.710 0.800 -3.650 0.507 1.092 -0.163 RESID 33 (E): -1.207 -1.759 -2.491 1.556 -1.385 -0.613 RESID 34 (Y): -9.885 -0.408 -1.386 0.359 0.174 -1.474 RESID 35 (G): -2.518 ----- -1.364 0.242 ----- -0.071 RESID 36 (V): -1.495 0.201 ----- 0.363 0.988 -0.047 RESID 37 (P): ----- 0.269 ----- -1.055 0.405 ----- RESID 38 (V): -3.615 0.266 ----- -1.341 -0.362 0.411 RESID 39 (D): -0.659 -0.279 0.938 0.232 -0.005 -0.259 RESID 40 (V): -2.375 -0.097 -3.158 0.751 -0.686 -0.862 RESID 41 (I): 2.684 0.088 2.148 2.488 1.254 -0.219 RESID 42 (L): 2.140 -0.217 -0.782 0.046 -0.141 -0.376 RESID 43 (S): 1.051 -0.644 0.709 1.731 -0.188 -0.488 RESID 44 (R): 2.639 -0.075 -0.048 0.401 1.134 0.434 RESID 45 (D): 2.239 -0.238 0.485 0.568 0.766 0.053 RESID 46 (E): 0.974 -0.237 -0.787 1.217 -0.237 0.263 RESID 47 (N): -1.979 0.097 -0.296 0.058 0.401 0.250 RESID 48 (T): -5.539 0.009 0.492 -1.090 1.347 -0.112 RESID 49 (G): 2.167 ----- -0.139 0.137 ----- 0.770 RESID 50 (E): 0.888 -0.127 -0.084 1.036 1.526 -0.370 RESID 51 (S): -4.722 -0.043 1.707 -1.101 1.042 0.272 RESID 52 (Q): 2.015 0.096 1.031 0.360 0.372 0.311 RESID 53 (G): -1.280 ----- -0.775 1.520 ----- 0.625 RESID 54 (F): -6.227 0.046 -1.820 0.097 -1.772 -0.288 RESID 55 (A): 0.424 0.303 -1.329 -1.428 3.057 0.211 RESID 56 (Y): -0.999 -0.091 1.125 -1.197 -0.625 0.042 RESID 57 (L): 0.977 -0.684 -1.818 1.084 0.396 -0.381 RESID 58 (K): 6.873 -0.396 0.817 -0.238 0.727 -1.097 RESID 59 (Y): 1.831 0.380 ----- 2.161 0.849 0.783 RESID 60 (E): -6.919 -0.247 0.306 3.110 1.983 0.454 RESID 61 (D): -4.727 0.389 1.667 -3.337 1.282 0.058 RESID 62 (Q): 1.563 0.106 1.064 -0.720 -1.051 0.128 RESID 63 (R): 2.178 -0.555 -0.018 0.762 ----- 0.646 RESID 64 (S): -0.394 -0.700 -0.573 2.438 ----- -1.028 RESID 65 (T): -8.702 -0.330 -0.928 -1.024 -0.388 -0.141 RESID 66 (I): 0.862 -0.160 -0.398 -1.268 0.619 -1.029 RESID 67 (L): -5.932 -0.042 1.082 -0.435 0.565 -0.664 RESID 68 (A): -0.253 0.148 -0.463 1.003 0.749 0.463 RESID 69 (V): 0.813 -0.342 0.764 -0.124 0.090 0.607 RESID 70 (D): -0.044 -0.347 1.026 0.241 -1.758 -0.053 RESID 71 (N): -4.546 0.217 -0.109 1.069 1.671 -0.670 RESID 72 (L): -1.336 0.521 0.766 -1.195 0.841 0.996 RESID 73 (N): 1.030 -0.173 0.647 1.748 1.506 -0.510 RESID 74 (G): 1.442 ----- -1.084 0.827 ----- 0.628 RESID 75 (F): 0.302 -0.099 0.301 0.534 1.343 0.088 RESID 76 (K): -1.444 -0.109 -0.398 0.570 0.791 -0.352 RESID 77 (I): -7.473 0.135 1.766 -0.627 0.380 -1.138 RESID 78 (G): 3.720 ----- 0.658 2.105 ----- 1.188 RESID 79 (G): -0.773 ----- -0.494 0.252 ----- 0.502 RESID 80 (R): 1.456 0.034 1.287 0.499 1.074 -0.193 RESID 81 (A): 3.125 -1.038 -0.078 0.407 -1.338 0.299 RESID 82 (L): 5.389 -0.381 1.440 1.796 0.698 0.140 RESID 83 (K): 1.070 -0.073 -0.360 0.635 -0.535 -1.018 RESID 84 (I): -0.881 0.217 -0.388 -1.354 -1.380 0.107 RESID 85 (D): 0.662 -0.011 1.048 0.251 0.639 -0.085 RESID 86 (H): 3.574 -0.438 -0.185 1.695 -0.016 0.053 RESID 87 (T): -2.164 -0.167 ----- -0.274 -1.176 -0.114 RESID 88 (F): -6.653 0.408 2.349 -0.359 1.392 -0.558 RESID 89 (Y): -3.040 -0.541 -1.004 1.501 0.220 0.444 RESID 90 (R): 6.082 0.410 ----- -1.102 1.717 -1.389 RESID 91 (P): ----- 0.269 0.131 0.402 1.453 ----- RESID 92 (K): -4.239 0.492 ----- -1.117 2.109 0.285 RESID 93 (R): ----- 0.057 0.265 0.444 0.091 ----- RESID 94 (S): -2.127 -0.018 0.539 -0.782 -0.567 -0.064 RESID 95 (L): 3.214 -0.068 -2.475 0.049 0.630 -0.623 RESID 96 (Q): -2.191 -0.042 0.064 1.652 0.473 -0.493 RESID 97 (K): -2.826 -0.011 0.057 1.106 -0.005 0.181 RESID 98 (Y): 1.548 -0.029 -0.327 0.004 -1.270 -0.595 RESID 99 (Y): -0.346 0.934 ----- -4.374 -1.028 0.539 RESID 100 (E): 0.572 0.069 0.231 0.120 0.639 -0.359 RESID 101 (A): 1.122 0.279 1.881 0.040 0.204 0.342 RESID 102 (V): 2.128 0.120 -1.516 1.651 0.501 0.502 RESID 103 (K): 0.982 -0.111 -0.148 0.005 0.408 0.104 RESID 104 (E): -2.620 -0.162 0.380 0.262 0.905 -0.215 RESID 105 (E): 1.518 -0.455 0.525 0.781 -0.507 -0.652 RESID 106 (L): -2.041 -0.316 0.748 0.259 -2.287 0.972 RESID 107 (D): 0.116 0.208 0.017 -1.977 -0.098 -0.562 RESID 108 (R): 2.037 0.006 -0.444 -0.550 1.025 -1.045 RESID 109 (D): 2.797 -0.134 -0.412 -0.075 -0.793 -0.108 RESID 110 (I): 1.562 0.006 -0.039 -0.567 -0.739 0.227 RESID 111 (V): 2.605 0.130 -0.618 -0.234 -0.698 -0.034 RESID 112 (S): -5.928 -0.152 1.531 0.797 2.210 -0.493 RESID 113 (K): 2.954 0.346 ----- -0.771 2.213 0.737 RESID 114 (N): -1.506 -0.192 ----- 0.723 -0.117 0.042 RESID 115 (N): -3.269 0.066 -0.313 -0.839 0.431 -0.056 RESID 116 (A): 2.283 -0.178 1.041 0.985 -1.376 0.537 RESID 117 (E): -0.307 -0.079 -0.227 -0.757 -0.067 -0.362 DATA CS_STAT_INFO N RMS: 3.448 ppm Count: 111 Average Difference: 0.385 +/- 3.442 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 125 Average Difference: 0.031 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 104 Average Difference: -0.082 +/- 1.147 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 116 Average Difference: -0.187 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 1.103 ppm Count: 105 Average Difference: -0.296 +/- 1.068 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 111 Average Difference: 0.001 +/- 0.530 ppm