For BMRB entry 25342: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.638 125.638 129.021 -3.383 RESID 3 (A): HA 4.365 4.365 4.546 -0.181 RESID 3 (A): CA 49.298 49.298 52.548 -3.250 RESID 3 (A): CB 16.859 16.859 19.971 -3.112 RESID 3 (A): H 8.325 8.325 8.260 0.065 RESID 4 (K): N 121.813 121.813 122.183 -0.370 RESID 4 (K): HA 4.227 4.227 4.463 -0.236 RESID 4 (K): C 174.574 174.574 173.979 0.595 RESID 4 (K): CA 53.781 53.781 55.123 -1.342 RESID 4 (K): CB 31.490 31.490 34.984 -3.494 RESID 4 (K): H 8.486 8.486 7.994 0.492 RESID 5 (K): N 129.722 129.722 122.213 7.509 RESID 5 (K): HA 4.518 4.518 4.559 -0.041 RESID 5 (K): C 174.720 174.720 174.452 0.268 RESID 5 (K): CA 54.722 54.722 55.517 -0.795 RESID 5 (K): CB 29.785 29.785 35.722 -5.937 RESID 5 (K): H 10.015 10.015 8.344 1.671 RESID 6 (T): N 126.254 126.254 116.449 9.805 RESID 6 (T): HA 5.654 5.654 5.248 0.406 RESID 6 (T): C 169.926 169.926 173.106 -3.180 RESID 6 (T): CA 60.598 60.598 62.480 -1.882 RESID 6 (T): CB 68.041 68.041 70.347 -2.307 RESID 6 (T): H 8.538 8.538 8.763 -0.225 RESID 7 (L): N 130.775 130.775 127.773 3.002 RESID 7 (L): HA 4.594 4.594 4.819 -0.225 RESID 7 (L): C 170.404 170.404 174.334 -3.930 RESID 7 (L): CA 49.933 49.933 52.819 -2.886 RESID 7 (L): CB 40.728 40.728 46.224 -5.496 RESID 7 (L): H 8.575 8.575 9.074 -0.499 RESID 8 (I): N 127.242 127.242 121.589 5.653 RESID 8 (I): HA 4.848 4.848 4.791 0.057 RESID 8 (I): C 170.936 170.936 174.535 -3.599 RESID 8 (I): CA 57.252 57.252 60.368 -3.116 RESID 8 (I): CB 36.935 36.935 40.685 -3.750 RESID 8 (I): H 9.217 9.217 7.894 1.323 RESID 9 (L): N 127.183 127.183 127.431 -0.248 RESID 9 (L): HA 5.694 5.694 4.913 0.781 RESID 9 (L): C 173.824 173.824 175.367 -1.543 RESID 9 (L): CA 49.839 49.839 54.004 -4.165 RESID 9 (L): CB 43.963 43.963 42.475 1.488 RESID 9 (L): H 9.248 9.248 9.022 0.226 RESID 10 (Y): N 113.330 113.330 122.949 -9.619 RESID 10 (Y): HA 5.514 5.514 5.417 0.097 RESID 10 (Y): C 167.898 167.898 172.759 -4.861 RESID 10 (Y): CA 52.875 52.875 53.475 -0.600 RESID 10 (Y): CB 38.436 38.436 41.683 -3.247 RESID 10 (Y): H 7.306 7.306 8.957 -1.651 RESID 11 (Y): N 121.297 121.297 122.572 -1.275 RESID 11 (Y): HA 4.762 4.762 4.831 -0.069 RESID 11 (Y): C 169.698 169.698 173.770 -4.072 RESID 11 (Y): CA 54.047 54.047 54.846 -0.799 RESID 11 (Y): CB 40.538 40.538 40.059 0.479 RESID 11 (Y): H 7.891 7.891 8.348 -0.457 RESID 12 (S): N 117.763 117.763 123.201 -5.438 RESID 12 (S): HA 4.679 4.679 4.016 0.663 RESID 12 (S): C 170.075 170.075 173.773 -3.698 RESID 12 (S): CA 53.619 53.619 56.810 -3.191 RESID 12 (S): CB 62.847 62.847 62.760 0.087 RESID 12 (S): H 7.557 7.557 8.031 -0.474 RESID 13 (W): N 135.232 135.232 130.662 4.570 RESID 13 (W): HA 4.636 4.636 3.952 0.684 RESID 13 (W): C 175.708 175.708 176.203 -0.495 RESID 13 (W): CA 58.116 58.116 59.670 -1.554 RESID 13 (W): CB 27.635 27.635 29.805 -2.170 RESID 13 (W): H 9.755 9.755 7.768 1.987 RESID 14 (S): N 113.789 113.789 113.379 0.410 RESID 14 (S): HA 4.223 4.223 4.456 -0.233 RESID 14 (S): C 172.747 172.747 174.099 -1.352 RESID 14 (S): CA 53.828 53.828 58.217 -4.389 RESID 14 (S): CB 60.037 60.037 62.882 -2.845 RESID 14 (S): H 10.026 10.026 8.095 1.931 RESID 15 (G): N 110.489 110.489 110.736 -0.247 RESID 15 (G): CA 44.659 44.659 45.325 -0.666 RESID 15 (G): H 7.391 7.391 8.306 -0.915 RESID 16 (E): N 129.005 129.005 119.910 9.095 RESID 16 (E): HA 4.063 4.063 4.321 -0.258 RESID 16 (E): CA 56.761 56.761 57.143 -0.382 RESID 16 (E): CB 26.412 26.412 30.165 -3.753 RESID 16 (E): H 11.550 11.550 8.380 3.171 RESID 17 (T): N 123.016 123.016 116.303 6.713 RESID 17 (T): HA 4.035 4.035 4.005 0.030 RESID 17 (T): C 173.360 173.360 176.444 -3.084 RESID 17 (T): CA 64.303 64.303 65.665 -1.362 RESID 17 (T): CB 63.999 63.999 68.530 -4.531 RESID 17 (T): H 11.293 11.293 8.373 2.920 RESID 18 (K): N 120.156 120.156 121.983 -1.827 RESID 18 (K): HA 2.856 2.856 4.287 -1.431 RESID 18 (K): C 173.901 173.901 179.559 -5.658 RESID 18 (K): CA 56.834 56.834 59.887 -3.053 RESID 18 (K): CB 29.481 29.481 32.372 -2.891 RESID 18 (K): H 6.940 6.940 8.244 -1.304 RESID 19 (K): N 117.237 117.237 119.594 -2.357 RESID 19 (K): HA 3.923 3.923 4.002 -0.079 RESID 19 (K): CA 56.324 56.324 59.118 -2.794 RESID 19 (K): CB 29.361 29.361 32.210 -2.849 RESID 19 (K): H 7.212 7.212 7.755 -0.543 RESID 20 (M): N 119.268 119.268 117.311 1.957 RESID 20 (M): HA 4.413 4.413 4.237 0.176 RESID 20 (M): C 173.625 173.625 177.434 -3.809 RESID 20 (M): CA 52.261 52.261 57.217 -4.956 RESID 20 (M): CB 26.680 26.680 32.270 -5.590 RESID 20 (M): H 7.600 7.600 7.711 -0.111 RESID 21 (A): N 123.669 123.669 121.191 2.478 RESID 21 (A): HA 3.482 3.482 4.071 -0.589 RESID 21 (A): C 176.628 176.628 179.248 -2.620 RESID 21 (A): CA 52.374 52.374 55.288 -2.914 RESID 21 (A): CB 16.495 16.495 18.079 -1.584 RESID 21 (A): H 8.738 8.738 8.103 0.635 RESID 22 (E): N 117.242 117.242 117.576 -0.334 RESID 22 (E): HA 3.673 3.673 4.016 -0.343 RESID 22 (E): C 176.698 176.698 178.856 -2.158 RESID 22 (E): CA 56.540 56.540 58.544 -2.003 RESID 22 (E): CB 26.434 26.434 29.233 -2.799 RESID 22 (E): H 7.959 7.959 7.842 0.117 RESID 23 (K): N 123.302 123.302 120.172 3.130 RESID 23 (K): HA 3.821 3.821 4.041 -0.220 RESID 23 (K): C 177.389 177.389 178.993 -1.604 RESID 23 (K): CA 56.922 56.922 59.214 -2.292 RESID 23 (K): CB 29.514 29.514 32.585 -3.071 RESID 23 (K): H 7.703 7.703 7.565 0.138 RESID 24 (I): N 122.208 122.208 119.224 2.984 RESID 24 (I): HA 3.283 3.283 3.639 -0.356 RESID 24 (I): C 174.934 174.934 177.933 -2.999 RESID 24 (I): CA 63.292 63.292 65.385 -2.093 RESID 24 (I): CB 34.738 34.738 37.824 -3.086 RESID 24 (I): H 8.535 8.535 7.628 0.907 RESID 25 (N): N 118.640 118.640 117.766 0.874 RESID 25 (N): HA 4.227 4.227 4.445 -0.218 RESID 25 (N): C 173.530 173.530 176.009 -2.479 RESID 25 (N): CA 52.211 52.211 55.627 -3.416 RESID 25 (N): CB 38.104 38.104 38.719 -0.615 RESID 25 (N): H 8.317 8.317 8.435 -0.118 RESID 26 (S): N 111.990 111.990 112.729 -0.739 RESID 26 (S): HA 4.153 4.153 4.532 -0.379 RESID 26 (S): C 172.110 172.110 174.563 -2.453 RESID 26 (S): CA 57.905 57.905 58.707 -0.802 RESID 26 (S): CB 60.655 60.655 63.818 -3.163 RESID 26 (S): H 7.369 7.369 7.941 -0.572 RESID 27 (E): N 120.201 120.201 120.359 -0.158 RESID 27 (E): HA 4.101 4.101 4.461 -0.360 RESID 27 (E): C 173.673 173.673 176.375 -2.702 RESID 27 (E): CA 54.235 54.235 56.408 -2.173 RESID 27 (E): CB 26.601 26.601 30.496 -3.895 RESID 27 (E): H 7.451 7.451 8.030 -0.579 RESID 28 (I): N 118.762 118.762 119.060 -0.298 RESID 28 (I): HA 4.199 4.199 4.261 -0.062 RESID 28 (I): C 172.487 172.487 175.504 -3.017 RESID 28 (I): CA 57.732 57.732 59.908 -2.176 RESID 28 (I): CB 35.738 35.738 40.227 -4.489 RESID 28 (I): H 7.255 7.255 7.193 0.062 RESID 29 (K): N 130.563 130.563 121.855 8.708 RESID 29 (K): HA 4.002 4.002 4.118 -0.116 RESID 29 (K): C 174.386 174.386 176.810 -2.424 RESID 29 (K): CA 55.535 55.535 57.065 -1.530 RESID 29 (K): CB 29.586 29.586 33.085 -3.499 RESID 29 (K): H 8.564 8.564 8.562 0.002 RESID 30 (D): N 119.357 119.357 119.111 0.246 RESID 30 (D): HA 4.402 4.402 4.418 -0.016 RESID 30 (D): C 172.570 172.570 175.794 -3.224 RESID 30 (D): CA 53.436 53.436 54.924 -1.488 RESID 30 (D): CB 36.744 36.744 39.955 -3.211 RESID 30 (D): H 8.920 8.920 8.631 0.289 RESID 31 (S): N 114.019 114.019 117.565 -3.546 RESID 31 (S): HA 4.782 4.782 4.998 -0.216 RESID 31 (S): C 171.150 171.150 174.316 -3.166 RESID 31 (S): CA 55.551 55.551 57.276 -1.725 RESID 31 (S): CB 62.259 62.259 65.484 -3.224 RESID 31 (S): H 8.006 8.006 8.064 -0.058 RESID 32 (E): N 121.455 121.455 118.547 2.908 RESID 32 (E): HA 4.740 4.740 4.628 0.112 RESID 32 (E): C 171.185 171.185 174.411 -3.226 RESID 32 (E): CA 52.081 52.081 55.464 -3.383 RESID 32 (E): CB 30.827 30.827 33.209 -2.382 RESID 32 (E): H 8.145 8.145 8.426 -0.281 RESID 33 (L): N 126.176 126.176 121.386 4.790 RESID 33 (L): HA 5.306 5.306 4.431 0.875 RESID 33 (L): C 173.365 173.365 175.276 -1.911 RESID 33 (L): CA 51.440 51.440 54.169 -2.729 RESID 33 (L): CB 43.635 43.635 42.819 0.816 RESID 33 (L): H 8.589 8.589 8.487 0.102 RESID 34 (K): N 127.200 127.200 124.710 2.490 RESID 34 (K): HA 4.596 4.596 4.717 -0.121 RESID 34 (K): C 169.622 169.622 174.880 -5.258 RESID 34 (K): CA 52.329 52.329 53.812 -1.484 RESID 34 (K): CB 34.200 34.200 36.039 -1.839 RESID 34 (K): H 9.380 9.380 8.627 0.753 RESID 35 (E): N 122.324 122.324 120.732 1.592 RESID 35 (E): HA 3.333 3.333 5.413 -2.080 RESID 35 (E): C 172.734 172.734 175.437 -2.703 RESID 35 (E): CA 52.612 52.612 55.045 -2.433 RESID 35 (E): CB 29.319 29.319 32.587 -3.268 RESID 35 (E): H 8.094 8.094 8.518 -0.424 RESID 36 (V): N 126.781 126.781 121.229 5.552 RESID 36 (V): HA 3.839 3.839 4.375 -0.536 RESID 36 (V): C 171.482 171.482 175.807 -4.325 RESID 36 (V): CA 59.405 59.405 60.671 -1.266 RESID 36 (V): CB 29.348 29.348 33.478 -4.130 RESID 36 (V): H 8.660 8.660 8.876 -0.216 RESID 37 (K): N 126.065 126.065 120.365 5.700 RESID 37 (K): HA 4.965 4.965 4.650 0.315 RESID 37 (K): C 173.187 173.187 174.431 -1.244 RESID 37 (K): CA 52.280 52.280 54.601 -2.321 RESID 37 (K): CB 32.921 32.921 35.310 -2.389 RESID 37 (K): H 7.809 7.809 8.124 -0.315 RESID 38 (V): N 111.020 111.020 115.419 -4.399 RESID 38 (V): HA 4.824 4.824 5.025 -0.201 RESID 38 (V): C 173.604 173.604 176.135 -2.531 RESID 38 (V): CA 56.383 56.383 59.560 -3.177 RESID 38 (V): CB 32.376 32.376 34.613 -2.237 RESID 38 (V): H 8.305 8.305 8.218 0.087 RESID 39 (S): N 117.887 117.887 116.166 1.721 RESID 39 (S): HA 4.183 4.183 4.394 -0.211 RESID 39 (S): C 173.538 173.538 174.266 -0.728 RESID 39 (S): CA 56.279 56.279 58.883 -2.604 RESID 39 (S): CB 60.537 60.537 63.748 -3.211 RESID 39 (S): H 8.847 8.847 8.313 0.534 RESID 40 (E): N 126.316 126.316 123.337 2.979 RESID 40 (E): HA 4.154 4.154 4.203 -0.049 RESID 40 (E): C 174.586 174.586 176.836 -2.250 RESID 40 (E): CA 55.812 55.812 56.416 -0.604 RESID 40 (E): CB 26.720 26.720 29.584 -2.864 RESID 40 (E): H 9.049 9.049 8.525 0.524 RESID 41 (G): N 112.494 112.494 113.899 -1.405 RESID 41 (G): C 171.994 171.994 175.452 -3.458 RESID 41 (G): CA 42.462 42.462 45.534 -3.072 RESID 41 (G): H 8.780 8.780 8.753 0.027 RESID 42 (T): N 118.631 118.631 116.242 2.389 RESID 42 (T): HA 3.582 3.582 3.963 -0.381 RESID 42 (T): C 171.225 171.225 173.889 -2.664 RESID 42 (T): CA 64.104 64.104 64.259 -0.155 RESID 42 (T): CB 65.914 65.914 68.988 -3.074 RESID 42 (T): H 7.737 7.737 7.727 0.010 RESID 43 (F): N 116.279 116.279 113.001 3.278 RESID 43 (F): HA 5.020 5.020 4.799 0.221 RESID 43 (F): C 170.141 170.141 173.277 -3.136 RESID 43 (F): CA 52.472 52.472 54.404 -1.932 RESID 43 (F): CB 37.385 37.385 39.573 -2.188 RESID 43 (F): H 8.114 8.114 7.061 1.053 RESID 44 (D): N 121.513 121.513 119.795 1.718 RESID 44 (D): HA 4.851 4.851 4.997 -0.146 RESID 44 (D): CA 50.212 50.212 53.074 -2.862 RESID 44 (D): CB 44.385 44.385 44.094 0.291 RESID 44 (D): H 7.774 7.774 8.592 -0.818 RESID 45 (A): N 125.663 125.663 120.940 4.723 RESID 45 (A): HA 4.211 4.211 4.746 -0.535 RESID 45 (A): C 175.139 175.139 176.990 -1.851 RESID 45 (A): CA 51.436 51.436 51.949 -0.513 RESID 45 (A): CB 16.232 16.232 19.730 -3.498 RESID 45 (A): H 8.324 8.324 8.399 -0.075 RESID 46 (D): N 119.288 119.288 118.946 0.342 RESID 46 (D): HA 4.825 4.825 4.562 0.263 RESID 46 (D): C 175.013 175.013 177.397 -2.384 RESID 46 (D): CA 51.161 51.161 53.492 -2.331 RESID 46 (D): CB 41.233 41.233 41.861 -0.628 RESID 46 (D): H 9.618 9.618 7.847 1.771 RESID 47 (M): N 127.347 127.347 119.461 7.886 RESID 47 (M): HA 3.456 3.456 4.301 -0.845 RESID 47 (M): C 173.605 173.605 177.505 -3.900 RESID 47 (M): CA 56.699 56.699 58.278 -1.579 RESID 47 (M): CB 29.930 29.930 33.383 -3.453 RESID 47 (M): H 9.178 9.178 8.124 1.054 RESID 48 (Y): N 121.040 121.040 116.883 4.157 RESID 48 (Y): HA 3.872 3.872 4.561 -0.689 RESID 48 (Y): CA 58.712 58.712 59.298 -0.586 RESID 48 (Y): CB 33.638 33.638 36.551 -2.913 RESID 48 (Y): H 7.881 7.881 6.987 0.894 RESID 49 (K): N 121.754 121.754 120.321 1.433 RESID 49 (K): HA 4.105 4.105 4.066 0.039 RESID 49 (K): CA 56.385 56.385 59.908 -3.523 RESID 49 (K): CB 29.164 29.164 31.714 -2.550 RESID 49 (K): H 8.365 8.365 8.131 0.234 RESID 50 (T): N 117.557 117.557 107.172 10.385 RESID 50 (T): HA 3.586 3.586 4.131 -0.545 RESID 50 (T): CA 65.634 65.634 65.408 0.226 RESID 50 (T): CB 65.904 65.904 68.601 -2.697 RESID 50 (T): H 8.007 8.007 8.153 -0.146 RESID 51 (S): N 115.110 115.110 117.407 -2.297 RESID 51 (S): HA 3.974 3.974 4.318 -0.344 RESID 51 (S): CA 59.042 59.042 61.595 -2.553 RESID 51 (S): CB 59.835 59.835 62.987 -3.152 RESID 51 (S): H 7.606 7.606 7.863 -0.257 RESID 52 (D): N 119.713 119.713 122.003 -2.290 RESID 52 (D): HA 4.308 4.308 4.374 -0.066 RESID 52 (D): CA 54.526 54.526 57.585 -3.059 RESID 52 (D): CB 37.688 37.688 40.917 -3.229 RESID 52 (D): H 7.552 7.552 7.750 -0.198 RESID 53 (I): N 121.982 121.982 118.874 3.108 RESID 53 (I): HA 3.722 3.722 4.016 -0.294 RESID 53 (I): C 175.325 175.325 177.927 -2.602 RESID 53 (I): CA 62.544 62.544 64.367 -1.823 RESID 53 (I): CB 36.699 36.699 37.926 -1.227 RESID 53 (I): H 7.815 7.815 7.195 0.620 RESID 54 (A): N 121.552 121.552 120.814 0.738 RESID 54 (A): HA 4.317 4.317 4.275 0.042 RESID 54 (A): C 177.475 177.475 178.579 -1.104 RESID 54 (A): CA 52.022 52.022 54.345 -2.323 RESID 54 (A): CB 15.984 15.984 18.896 -2.912 RESID 54 (A): H 8.332 8.332 7.737 0.595 RESID 55 (L): N 117.176 117.176 118.211 -1.035 RESID 55 (L): HA 3.934 3.934 4.157 -0.223 RESID 55 (L): C 176.532 176.532 177.695 -1.163 RESID 55 (L): CA 55.331 55.331 56.533 -1.202 RESID 55 (L): CB 38.428 38.428 42.698 -4.270 RESID 55 (L): H 8.195 8.195 7.578 0.617 RESID 56 (D): N 120.056 120.056 119.600 0.456 RESID 56 (D): HA 4.467 4.467 4.290 0.177 RESID 56 (D): C 176.585 176.585 177.454 -0.869 RESID 56 (D): CA 54.550 54.550 56.836 -2.286 RESID 56 (D): CB 38.305 38.305 40.089 -1.784 RESID 56 (D): H 7.806 7.806 8.293 -0.487 RESID 57 (Q): N 120.020 120.020 116.519 3.501 RESID 57 (Q): HA 4.123 4.123 4.400 -0.277 RESID 57 (Q): C 175.689 175.689 176.097 -0.408 RESID 57 (Q): CA 54.405 54.405 55.876 -1.471 RESID 57 (Q): CB 23.769 23.769 28.816 -5.047 RESID 57 (Q): H 7.661 7.661 7.600 0.061 RESID 58 (I): N 120.644 120.644 119.381 1.263 RESID 58 (I): HA 3.576 3.576 4.073 -0.497 RESID 58 (I): C 176.237 176.237 177.011 -0.774 RESID 58 (I): CA 62.506 62.506 61.864 0.642 RESID 58 (I): CB 36.029 36.029 39.389 -3.361 RESID 58 (I): H 8.228 8.228 7.736 0.492 RESID 59 (Q): N 115.498 115.498 119.234 -3.736 RESID 59 (Q): HA 4.142 4.142 4.186 -0.044 RESID 59 (Q): C 173.781 173.781 177.170 -3.389 RESID 59 (Q): CA 53.982 53.982 57.697 -3.715 RESID 59 (Q): CB 26.611 26.611 29.299 -2.688 RESID 59 (Q): H 8.331 8.331 7.989 0.342 RESID 60 (G): N 106.623 106.623 104.662 1.961 RESID 60 (G): C 172.068 172.068 175.032 -2.964 RESID 60 (G): CA 42.873 42.873 45.227 -2.354 RESID 60 (G): H 7.611 7.611 8.426 -0.815 RESID 61 (N): N 117.691 117.691 118.082 -0.391 RESID 61 (N): HA 4.544 4.544 4.580 -0.036 RESID 61 (N): C 171.946 171.946 175.938 -3.992 RESID 61 (N): CA 51.569 51.569 54.596 -3.027 RESID 61 (N): CB 36.360 36.360 38.794 -2.434 RESID 61 (N): H 8.151 8.151 8.493 -0.342 RESID 62 (K): N 118.289 118.289 119.150 -0.861 RESID 62 (K): HA 4.328 4.328 4.566 -0.238 RESID 62 (K): C 171.773 171.773 174.776 -3.003 RESID 62 (K): CA 51.296 51.296 54.875 -3.579 RESID 62 (K): CB 34.683 34.683 35.648 -0.965 RESID 62 (K): H 7.242 7.242 8.041 -0.799 RESID 63 (D): N 119.888 119.888 118.314 1.574 RESID 63 (D): HA 4.416 4.416 4.308 0.108 RESID 63 (D): C 174.476 174.476 175.542 -1.066 RESID 63 (D): CA 51.461 51.461 53.786 -2.325 RESID 63 (D): CB 38.515 38.515 40.959 -2.444 RESID 63 (D): H 8.230 8.230 8.049 0.181 RESID 64 (F): N 119.789 119.789 112.352 7.437 RESID 64 (F): HA 3.816 3.816 4.889 -1.073 RESID 64 (F): CA 56.250 56.250 53.775 2.475 RESID 64 (F): CB 35.034 35.034 38.937 -3.903 RESID 64 (F): H 8.428 8.428 7.256 1.172 RESID 65 (P): HA 4.313 4.313 4.594 -0.281 RESID 65 (P): C 173.975 173.975 176.486 -2.511 RESID 65 (P): CA 60.056 60.056 62.682 -2.626 RESID 65 (P): CB 29.520 29.520 32.571 -3.051 RESID 66 (E): N 121.326 121.326 122.921 -1.595 RESID 66 (E): HA 4.233 4.233 4.552 -0.319 RESID 66 (E): C 173.978 173.978 175.988 -2.010 RESID 66 (E): CA 53.531 53.531 55.890 -2.359 RESID 66 (E): CB 27.700 27.700 30.475 -2.775 RESID 66 (E): H 8.225 8.225 8.268 -0.043 RESID 67 (I): N 113.897 113.897 114.011 -0.114 RESID 67 (I): HA 5.169 5.169 4.958 0.211 RESID 67 (I): C 172.791 172.791 175.925 -3.134 RESID 67 (I): CA 56.275 56.275 59.156 -2.881 RESID 67 (I): CB 39.016 39.016 41.198 -2.182 RESID 67 (I): H 8.366 8.366 8.043 0.323 RESID 68 (Q): N 121.654 121.654 123.019 -1.365 RESID 68 (Q): HA 4.519 4.519 4.689 -0.170 RESID 68 (Q): C 171.562 171.562 174.103 -2.541 RESID 68 (Q): CA 52.313 52.313 54.624 -2.311 RESID 68 (Q): CB 26.785 26.785 28.005 -1.220 RESID 68 (Q): H 8.763 8.763 8.403 0.360 RESID 69 (L): N 125.289 125.289 122.424 2.865 RESID 69 (L): HA 4.519 4.519 4.648 -0.129 RESID 69 (L): C 172.567 172.567 175.224 -2.657 RESID 69 (L): CA 51.797 51.797 54.134 -2.337 RESID 69 (L): CB 42.742 42.742 44.874 -2.132 RESID 69 (L): H 7.996 7.996 7.967 0.029 RESID 70 (D): N 123.170 123.170 120.554 2.616 RESID 70 (D): HA 4.406 4.406 4.849 -0.443 RESID 70 (D): C 171.978 171.978 174.875 -2.897 RESID 70 (D): CA 51.682 51.682 53.426 -1.744 RESID 70 (D): CB 38.729 38.729 42.976 -4.247 RESID 70 (D): H 8.278 8.278 8.384 -0.106 RESID 71 (N): N 117.524 117.524 119.285 -1.761 RESID 71 (N): HA 4.327 4.327 4.707 -0.380 RESID 71 (N): C 171.825 171.825 174.817 -2.992 RESID 71 (N): CA 51.657 51.657 53.335 -1.678 RESID 71 (N): CB 35.230 35.230 39.067 -3.837 RESID 71 (N): H 8.372 8.372 8.402 -0.030 RESID 72 (I): N 124.515 124.515 123.798 0.717 RESID 72 (I): HA 3.929 3.929 4.066 -0.137 RESID 72 (I): C 171.607 171.607 174.609 -3.002 RESID 72 (I): CA 57.289 57.289 60.163 -2.874 RESID 72 (I): CB 38.760 38.760 41.513 -2.753 RESID 72 (I): H 7.653 7.653 8.055 -0.402 RESID 73 (D): N 125.182 125.182 127.590 -2.408 RESID 73 (D): HA 4.628 4.628 4.441 0.187 RESID 73 (D): C 173.980 173.980 176.319 -2.339 RESID 73 (D): CA 49.214 49.214 54.587 -5.373 RESID 73 (D): CB 36.902 36.902 40.405 -3.503 RESID 73 (D): H 8.382 8.382 8.621 -0.239 RESID 74 (Y): N 123.092 123.092 123.932 -0.840 RESID 74 (Y): HA 3.865 3.865 4.421 -0.556 RESID 74 (Y): C 173.582 173.582 176.930 -3.348 RESID 74 (Y): CA 59.486 59.486 57.809 1.677 RESID 74 (Y): CB 34.808 34.808 37.420 -2.612 RESID 74 (Y): H 7.348 7.348 7.585 -0.237 RESID 75 (N): N 109.447 109.447 117.016 -7.569 RESID 75 (N): HA 4.925 4.925 4.383 0.542 RESID 75 (N): C 172.570 172.570 175.744 -3.174 RESID 75 (N): CA 52.618 52.618 55.032 -2.414 RESID 75 (N): CB 35.534 35.534 38.409 -2.875 RESID 75 (N): H 8.040 8.040 7.805 0.235 RESID 76 (N): N 117.411 117.411 115.127 2.284 RESID 76 (N): HA 4.454 4.454 4.638 -0.184 RESID 76 (N): C 171.155 171.155 174.367 -3.212 RESID 76 (N): CA 50.934 50.934 52.890 -1.956 RESID 76 (N): CB 35.658 35.658 38.475 -2.817 RESID 76 (N): H 7.750 7.750 7.704 0.046 RESID 77 (Y): N 116.878 116.878 119.816 -2.938 RESID 77 (Y): HA 4.354 4.354 4.553 -0.199 RESID 77 (Y): C 172.224 172.224 174.596 -2.372 RESID 77 (Y): CA 55.240 55.240 58.374 -3.134 RESID 77 (Y): CB 37.113 37.113 39.613 -2.500 RESID 77 (Y): H 7.789 7.789 7.623 0.166 RESID 78 (D): N 121.352 121.352 122.969 -1.617 RESID 78 (D): HA 4.797 4.797 4.670 0.127 RESID 78 (D): C 172.623 172.623 175.409 -2.786 RESID 78 (D): CA 53.190 53.190 56.821 -3.631 RESID 78 (D): CB 41.035 41.035 42.383 -1.347 RESID 78 (D): H 9.036 9.036 8.339 0.697 RESID 79 (L): N 123.073 123.073 118.723 4.350 RESID 79 (L): HA 5.108 5.108 5.423 -0.315 RESID 79 (L): C 170.730 170.730 174.528 -3.798 RESID 79 (L): CA 51.257 51.257 53.942 -2.685 RESID 79 (L): CB 42.284 42.284 45.687 -3.403 RESID 79 (L): H 7.877 7.877 8.141 -0.264 RESID 80 (I): N 126.348 126.348 124.940 1.408 RESID 80 (I): HA 5.069 5.069 4.749 0.320 RESID 80 (I): C 171.584 171.584 174.533 -2.949 RESID 80 (I): CA 57.415 57.415 60.467 -3.052 RESID 80 (I): CB 37.998 37.998 40.395 -2.397 RESID 80 (I): H 8.704 8.704 8.932 -0.228 RESID 81 (L): N 126.303 126.303 128.048 -1.745 RESID 81 (L): HA 5.123 5.123 5.244 -0.121 RESID 81 (L): C 172.779 172.779 175.876 -3.097 RESID 81 (L): CA 49.509 49.509 54.151 -4.642 RESID 81 (L): CB 41.715 41.715 44.519 -2.804 RESID 81 (L): H 9.202 9.202 8.997 0.205 RESID 82 (I): N 120.931 120.931 120.449 0.482 RESID 82 (I): HA 4.847 4.847 4.875 -0.028 RESID 82 (I): C 172.796 172.796 174.336 -1.540 RESID 82 (I): CA 56.881 56.881 59.717 -2.836 RESID 82 (I): CB 37.797 37.797 42.108 -4.311 RESID 82 (I): H 8.846 8.846 8.779 0.067 RESID 83 (G): N 120.905 120.905 112.245 8.660 RESID 83 (G): CA 40.557 40.557 42.976 -2.419 RESID 83 (G): H 9.558 9.558 7.937 1.621 RESID 84 (S): N 116.601 116.601 116.622 -0.021 RESID 84 (S): HA 5.476 5.476 4.941 0.535 RESID 84 (S): CA 51.324 51.324 54.808 -3.484 RESID 84 (S): CB 64.271 64.271 65.256 -0.985 RESID 84 (S): H 7.533 7.533 7.572 -0.039 RESID 85 (P): HA 5.163 5.163 4.561 0.602 RESID 85 (P): C 175.590 175.590 176.024 -0.434 RESID 85 (P): CA 58.883 58.883 62.478 -3.595 RESID 85 (P): CB 30.474 30.474 32.790 -2.316 RESID 86 (V): N 116.295 116.295 118.412 -2.117 RESID 86 (V): HA 3.821 3.821 4.392 -0.571 RESID 86 (V): C 172.692 172.692 175.758 -3.066 RESID 86 (V): CA 59.812 59.812 61.414 -1.602 RESID 86 (V): CB 30.083 30.083 33.372 -3.289 RESID 86 (V): H 7.246 7.246 7.837 -0.591 RESID 87 (W): N 131.042 131.042 127.339 3.703 RESID 87 (W): HA 4.311 4.311 4.474 -0.163 RESID 87 (W): C 173.323 173.323 176.916 -3.593 RESID 87 (W): CA 50.887 50.887 57.613 -6.726 RESID 87 (W): CB 27.310 27.310 31.030 -3.720 RESID 87 (W): H 9.555 9.555 8.016 1.539 RESID 88 (S): N 122.660 122.660 116.793 5.867 RESID 88 (S): HA 4.582 4.582 4.124 0.458 RESID 88 (S): C 172.096 172.096 174.438 -2.342 RESID 88 (S): CA 55.391 55.391 59.780 -4.389 RESID 88 (S): CB 57.813 57.813 61.038 -3.225 RESID 88 (S): H 10.257 10.257 8.846 1.411 RESID 89 (G): N 128.381 128.381 112.964 15.417 RESID 89 (G): CA 42.629 42.629 44.816 -2.187 RESID 89 (G): H 6.372 6.372 8.119 -1.747 RESID 90 (Y): N 120.345 120.345 117.426 2.919 RESID 90 (Y): HA 4.189 4.189 4.951 -0.762 RESID 90 (Y): CA 53.549 53.549 53.510 0.039 RESID 90 (Y): CB 37.195 37.195 37.955 -0.759 RESID 90 (Y): H 8.113 8.113 6.966 1.147 RESID 91 (P): HA 4.834 4.834 4.654 0.180 RESID 91 (P): C 170.911 170.911 176.330 -5.419 RESID 91 (P): CA 58.835 58.835 62.665 -3.830 RESID 91 (P): CB 26.070 26.070 33.239 -7.169 RESID 92 (A): N 120.629 120.629 121.970 -1.341 RESID 92 (A): HA 3.619 3.619 4.322 -0.703 RESID 92 (A): C 176.782 176.782 177.182 -0.400 RESID 92 (A): CA 49.417 49.417 51.844 -2.427 RESID 92 (A): CB 15.516 15.516 18.571 -3.055 RESID 92 (A): H 7.554 7.554 8.738 -1.184 RESID 93 (T): N 112.558 112.558 110.301 2.257 RESID 93 (T): CB 64.173 64.173 67.099 -2.926 RESID 93 (T): H 6.730 6.730 8.081 -1.351 RESID 94 (P): HA 3.859 3.859 4.301 -0.442 RESID 94 (P): C 173.309 173.309 178.220 -4.911 RESID 94 (P): CA 63.063 63.063 65.084 -2.021 RESID 94 (P): CB 29.279 29.279 32.070 -2.791 RESID 95 (I): N 111.014 111.014 116.762 -5.748 RESID 95 (I): HA 3.605 3.605 3.954 -0.349 RESID 95 (I): C 174.302 174.302 177.698 -3.396 RESID 95 (I): CA 57.181 57.181 61.046 -3.865 RESID 95 (I): CB 31.783 31.783 36.770 -4.987 RESID 95 (I): H 7.995 7.995 8.435 -0.440 RESID 96 (K): N 123.208 123.208 121.593 1.615 RESID 96 (K): HA 3.092 3.092 3.955 -0.863 RESID 96 (K): C 174.451 174.451 178.528 -4.077 RESID 96 (K): CA 57.041 57.041 59.528 -2.487 RESID 96 (K): CB 28.747 28.747 31.690 -2.943 RESID 96 (K): H 6.928 6.928 7.883 -0.955 RESID 97 (T): N 113.320 113.320 114.876 -1.556 RESID 97 (T): HA 3.436 3.436 3.676 -0.240 RESID 97 (T): C 173.221 173.221 176.556 -3.335 RESID 97 (T): CA 62.710 62.710 65.347 -2.637 RESID 97 (T): CB 65.562 65.562 68.637 -3.075 RESID 97 (T): H 6.325 6.325 7.696 -1.371 RESID 98 (L): N 120.963 120.963 122.775 -1.812 RESID 98 (L): HA 3.625 3.625 4.128 -0.503 RESID 98 (L): C 174.713 174.713 177.765 -3.052 RESID 98 (L): CA 55.514 55.514 57.706 -2.192 RESID 98 (L): CB 39.728 39.728 41.715 -1.987 RESID 98 (L): H 7.536 7.536 7.554 -0.018 RESID 99 (L): N 118.859 118.859 118.755 0.104 RESID 99 (L): HA 3.672 3.672 3.914 -0.242 RESID 99 (L): C 177.458 177.458 178.406 -0.948 RESID 99 (L): CA 55.145 55.145 58.285 -3.140 RESID 99 (L): CB 38.857 38.857 41.138 -2.281 RESID 99 (L): H 8.179 8.179 8.091 0.088 RESID 100 (D): N 118.703 118.703 117.554 1.149 RESID 100 (D): HA 4.221 4.221 4.312 -0.091 RESID 100 (D): C 176.472 176.472 178.279 -1.807 RESID 100 (D): CA 54.307 54.307 57.203 -2.896 RESID 100 (D): CB 37.358 37.358 40.771 -3.413 RESID 100 (D): H 7.867 7.867 7.764 0.103 RESID 101 (Q): N 117.829 117.829 117.172 0.657 RESID 101 (Q): HA 4.200 4.200 4.226 -0.026 RESID 101 (Q): C 174.508 174.508 177.871 -3.363 RESID 101 (Q): CA 54.688 54.688 58.183 -3.495 RESID 101 (Q): CB 25.597 25.597 29.535 -3.938 RESID 101 (Q): H 7.597 7.597 7.651 -0.054 RESID 102 (M): N 118.406 118.406 113.310 5.096 RESID 102 (M): HA 3.864 3.864 5.019 -1.155 RESID 102 (M): C 172.820 172.820 177.137 -4.317 RESID 102 (M): CA 53.298 53.298 56.627 -3.329 RESID 102 (M): CB 31.207 31.207 33.101 -1.894 RESID 102 (M): H 7.434 7.434 7.813 -0.379 RESID 103 (K): N 115.889 115.889 121.073 -5.184 RESID 103 (K): HA 3.919 3.919 3.926 -0.007 RESID 103 (K): C 173.938 173.938 176.819 -2.881 RESID 103 (K): CA 56.437 56.437 59.231 -2.795 RESID 103 (K): CB 29.263 29.263 32.008 -2.745 RESID 103 (K): H 6.881 6.881 7.853 -0.972 RESID 104 (N): N 114.951 114.951 113.410 1.541 RESID 104 (N): HA 4.731 4.731 4.704 0.027 RESID 104 (N): C 172.617 172.617 175.344 -2.727 RESID 104 (N): CA 50.266 50.266 53.133 -2.867 RESID 104 (N): CB 35.783 35.783 39.300 -3.517 RESID 104 (N): H 8.493 8.493 7.947 0.546 RESID 105 (Y): N 122.680 122.680 120.325 2.355 RESID 105 (Y): HA 4.562 4.562 4.549 0.013 RESID 105 (Y): CA 55.433 55.433 58.088 -2.655 RESID 105 (Y): CB 35.832 35.832 39.294 -3.462 RESID 105 (Y): H 8.217 8.217 7.511 0.706 RESID 106 (R): N 128.872 128.872 118.481 10.391 RESID 106 (R): HA 4.265 4.265 4.694 -0.429 RESID 106 (R): CA 52.982 52.982 55.079 -2.097 RESID 106 (R): CB 28.130 28.130 33.621 -5.491 RESID 106 (R): H 8.801 8.801 8.766 0.035 RESID 107 (G): CA 42.401 42.401 44.701 -2.300 RESID 108 (E): N 117.000 117.000 121.041 -4.041 RESID 108 (E): HA 4.626 4.626 4.793 -0.167 RESID 108 (E): C 174.125 174.125 175.164 -1.039 RESID 108 (E): CA 53.788 53.788 55.618 -1.830 RESID 108 (E): CB 30.440 30.440 32.940 -2.500 RESID 108 (E): H 7.514 7.514 8.487 -0.973 RESID 109 (V): N 123.398 123.398 124.728 -1.330 RESID 109 (V): HA 5.337 5.337 4.925 0.412 RESID 109 (V): C 170.606 170.606 174.353 -3.747 RESID 109 (V): CA 57.280 57.280 60.885 -3.605 RESID 109 (V): CB 32.657 32.657 32.835 -0.178 RESID 109 (V): H 8.942 8.942 8.836 0.106 RESID 110 (A): N 127.905 127.905 129.514 -1.609 RESID 110 (A): HA 4.627 4.627 4.688 -0.061 RESID 110 (A): C 173.195 173.195 175.754 -2.559 RESID 110 (A): CA 47.346 47.346 50.065 -2.719 RESID 110 (A): CB 18.325 18.325 20.953 -2.628 RESID 110 (A): H 8.776 8.776 7.975 0.801 RESID 111 (S): N 110.523 110.523 119.322 -8.799 RESID 111 (S): HA 5.562 5.562 4.986 0.576 RESID 111 (S): C 170.719 170.719 173.394 -2.675 RESID 111 (S): CA 51.314 51.314 57.257 -5.943 RESID 111 (S): CB 61.907 61.907 63.211 -1.304 RESID 111 (S): H 7.480 7.480 7.940 -0.460 RESID 112 (F): N 125.567 125.567 121.787 3.780 RESID 112 (F): HA 6.356 6.356 5.875 0.481 RESID 112 (F): C 169.536 169.536 173.826 -4.290 RESID 112 (F): CA 50.371 50.371 55.370 -4.999 RESID 112 (F): CB 39.788 39.788 41.282 -1.494 RESID 112 (F): H 7.848 7.848 8.409 -0.561 RESID 113 (F): N 115.065 115.065 115.703 -0.638 RESID 113 (F): HA 6.104 6.104 5.325 0.779 RESID 113 (F): C 173.006 173.006 175.183 -2.177 RESID 113 (F): CA 50.262 50.262 56.389 -6.127 RESID 113 (F): CB 38.749 38.749 43.756 -5.007 RESID 113 (F): H 7.361 7.361 8.298 -0.937 RESID 114 (T): N 108.014 108.014 113.039 -5.025 RESID 114 (T): HA 4.999 4.999 4.894 0.105 RESID 114 (T): C 169.874 169.874 173.897 -4.023 RESID 114 (T): CA 56.500 56.500 60.520 -4.020 RESID 114 (T): CB 68.809 68.809 70.431 -1.622 RESID 114 (T): H 7.867 7.867 8.508 -0.641 RESID 115 (S): N 115.049 115.049 117.492 -2.443 RESID 115 (S): HA 5.613 5.613 4.607 1.006 RESID 115 (S): C 171.247 171.247 174.598 -3.351 RESID 115 (S): CA 54.830 54.830 57.112 -2.283 RESID 115 (S): CB 63.992 63.992 65.306 -1.314 RESID 115 (S): H 8.970 8.970 8.305 0.665 RESID 116 (A): N 122.671 122.671 123.657 -0.986 RESID 116 (A): HA 4.985 4.985 4.499 0.486 RESID 116 (A): C 176.180 176.180 177.879 -1.699 RESID 116 (A): CA 49.200 49.200 50.932 -1.732 RESID 116 (A): CB 15.995 15.995 17.734 -1.739 RESID 116 (A): H 8.963 8.963 8.806 0.157 RESID 117 (G): N 107.387 107.387 107.033 0.354 RESID 117 (G): C 172.528 172.528 173.671 -1.143 RESID 117 (G): CA 43.732 43.732 45.835 -2.103 RESID 117 (G): H 9.340 9.340 8.209 1.131 RESID 118 (T): N 113.481 113.481 112.041 1.440 RESID 118 (T): HA 4.651 4.651 4.474 0.177 RESID 118 (T): C 172.067 172.067 174.760 -2.693 RESID 118 (T): CA 57.357 57.357 60.441 -3.083 RESID 118 (T): CB 69.475 69.475 70.475 -1.000 RESID 118 (T): H 9.373 9.373 7.487 1.886 RESID 119 (N): N 113.202 113.202 118.505 -5.303 RESID 119 (N): HA 4.618 4.618 4.389 0.229 RESID 119 (N): C 173.114 173.114 176.211 -3.097 RESID 119 (N): CA 51.684 51.684 54.433 -2.749 RESID 119 (N): CB 33.730 33.730 37.204 -3.474 RESID 119 (N): H 8.908 8.908 8.893 0.015 RESID 120 (H): N 117.315 117.315 115.393 1.922 RESID 120 (H): HA 3.786 3.786 4.643 -0.857 RESID 120 (H): C 174.381 174.381 174.943 -0.562 RESID 120 (H): CA 54.516 54.516 58.210 -3.694 RESID 120 (H): CB 26.504 26.504 29.620 -3.116 RESID 120 (H): H 8.074 8.074 8.745 -0.671 RESID 121 (K): N 118.678 118.678 118.464 0.214 RESID 121 (K): HA 3.834 3.834 4.147 -0.313 RESID 121 (K): C 176.564 176.564 177.531 -0.967 RESID 121 (K): CA 57.295 57.295 57.179 0.115 RESID 121 (K): CB 28.942 28.942 32.390 -3.448 RESID 121 (K): H 8.336 8.336 7.690 0.646 RESID 122 (A): N 122.146 122.146 123.786 -1.640 RESID 122 (A): HA 3.695 3.695 4.129 -0.434 RESID 122 (A): C 175.163 175.163 179.384 -4.221 RESID 122 (A): CA 51.692 51.692 55.172 -3.480 RESID 122 (A): CB 15.718 15.718 18.310 -2.592 RESID 122 (A): H 7.584 7.584 8.192 -0.608 RESID 123 (Y): N 119.730 119.730 116.884 2.846 RESID 123 (Y): HA 3.153 3.153 4.117 -0.964 RESID 123 (Y): C 174.340 174.340 177.238 -2.898 RESID 123 (Y): CA 60.398 60.398 60.803 -0.405 RESID 123 (Y): CB 34.663 34.663 37.354 -2.691 RESID 123 (Y): H 7.317 7.317 8.254 -0.937 RESID 124 (V): N 118.649 118.649 120.124 -1.475 RESID 124 (V): HA 3.202 3.202 3.280 -0.078 RESID 124 (V): C 175.603 175.603 178.118 -2.515 RESID 124 (V): CA 64.680 64.680 65.965 -1.285 RESID 124 (V): CB 29.289 29.289 30.548 -1.259 RESID 124 (V): H 7.799 7.799 6.875 0.924 RESID 125 (S): N 114.475 114.475 116.022 -1.547 RESID 125 (S): HA 4.032 4.032 4.095 -0.063 RESID 125 (S): C 174.849 174.849 177.001 -2.152 RESID 125 (S): CA 59.002 59.002 62.470 -3.468 RESID 125 (S): CB 59.613 59.613 62.870 -3.257 RESID 125 (S): H 7.766 7.766 7.855 -0.089 RESID 126 (H): N 119.326 119.326 120.562 -1.236 RESID 126 (H): HA 4.127 4.127 4.397 -0.270 RESID 126 (H): C 172.865 172.865 178.147 -5.282 RESID 126 (H): CA 55.706 55.706 60.086 -4.380 RESID 126 (H): CB 25.993 25.993 30.314 -4.321 RESID 126 (H): H 8.569 8.569 8.464 0.105 RESID 127 (F): N 121.044 121.044 120.313 0.731 RESID 127 (F): HA 3.174 3.174 4.420 -1.246 RESID 127 (F): C 173.378 173.378 176.181 -2.803 RESID 127 (F): CA 60.867 60.867 61.170 -0.303 RESID 127 (F): CB 36.054 36.054 39.301 -3.248 RESID 127 (F): H 9.139 9.139 8.651 0.488 RESID 128 (N): N 114.893 114.893 117.285 -2.392 RESID 128 (N): HA 4.040 4.040 4.305 -0.265 RESID 128 (N): C 175.230 175.230 177.566 -2.336 RESID 128 (N): CA 54.300 54.300 56.172 -1.872 RESID 128 (N): CB 36.171 36.171 38.812 -2.642 RESID 128 (N): H 7.774 7.774 8.219 -0.445 RESID 129 (E): N 119.804 119.804 120.026 -0.222 RESID 129 (E): HA 4.040 4.040 3.816 0.224 RESID 129 (E): C 177.052 177.052 178.453 -1.401 RESID 129 (E): CA 56.730 56.730 58.956 -2.225 RESID 129 (E): CB 27.196 27.196 29.264 -2.068 RESID 129 (E): H 7.577 7.577 7.775 -0.198 RESID 130 (W): N 120.979 120.979 117.674 3.305 RESID 130 (W): HA 4.457 4.457 4.443 0.014 RESID 130 (W): C 174.329 174.329 174.584 -0.255 RESID 130 (W): CA 54.688 54.688 56.508 -1.820 RESID 130 (W): CB 26.991 26.991 28.963 -1.972 RESID 130 (W): H 8.225 8.225 7.290 0.935 RESID 131 (A): N 120.450 120.450 119.225 1.225 RESID 131 (A): HA 3.936 3.936 4.359 -0.423 RESID 131 (A): C 172.487 172.487 175.380 -2.893 RESID 131 (A): CA 48.434 48.434 51.872 -3.438 RESID 131 (A): CB 16.288 16.288 19.910 -3.622 RESID 131 (A): H 8.081 8.081 7.554 0.527 RESID 132 (D): N 117.813 117.813 120.035 -2.222 RESID 132 (D): HA 4.208 4.208 4.422 -0.214 RESID 132 (D): C 173.804 173.804 176.197 -2.393 RESID 132 (D): CA 54.181 54.181 55.300 -1.119 RESID 132 (D): CB 39.321 39.321 40.487 -1.166 RESID 132 (D): H 6.772 6.772 7.804 -1.032 RESID 133 (G): N 115.052 115.052 112.857 2.195 RESID 133 (G): C 172.078 172.078 173.942 -1.864 RESID 133 (G): CA 42.420 42.420 44.997 -2.577 RESID 133 (G): H 8.626 8.626 7.884 0.742 RESID 134 (L): N 120.063 120.063 123.147 -3.084 RESID 134 (L): HA 4.472 4.472 4.487 -0.015 RESID 134 (L): C 174.079 174.079 176.706 -2.627 RESID 134 (L): CA 50.964 50.964 54.313 -3.349 RESID 134 (L): CB 40.370 40.370 42.293 -1.923 RESID 134 (L): H 8.094 8.094 8.248 -0.154 RESID 135 (N): N 119.292 119.292 120.552 -1.260 RESID 135 (N): HA 4.623 4.623 4.653 -0.030 RESID 135 (N): C 170.527 170.527 174.355 -3.828 RESID 135 (N): CA 49.002 49.002 53.302 -4.300 RESID 135 (N): CB 33.560 33.560 38.656 -5.096 RESID 135 (N): H 8.513 8.513 8.704 -0.191 RESID 136 (V): N 125.412 125.412 126.435 -1.023 RESID 136 (V): HA 4.606 4.606 4.589 0.017 RESID 136 (V): C 175.420 175.420 176.153 -0.733 RESID 136 (V): CA 58.382 58.382 60.376 -1.994 RESID 136 (V): CB 29.247 29.247 33.256 -4.009 RESID 136 (V): H 7.648 7.648 8.379 -0.731 RESID 137 (I): N 121.881 121.881 123.378 -1.497 RESID 137 (I): HA 4.433 4.433 4.404 0.029 RESID 137 (I): C 173.906 173.906 175.257 -1.351 RESID 137 (I): CA 58.978 58.978 60.963 -1.985 RESID 137 (I): CB 36.196 36.196 38.149 -1.953 RESID 137 (I): H 9.139 9.139 8.504 0.635 RESID 138 (G): N 108.226 108.226 106.583 1.643 RESID 138 (G): CA 43.391 43.391 44.991 -1.600 RESID 138 (G): H 6.645 6.645 7.368 -0.723 RESID 139 (V): N 119.408 119.408 119.528 -0.120 RESID 139 (V): HA 5.357 5.357 4.379 0.978 RESID 139 (V): C 172.327 172.327 175.214 -2.887 RESID 139 (V): CA 58.267 58.267 61.750 -3.483 RESID 139 (V): CB 32.743 32.743 32.808 -0.065 RESID 139 (V): H 8.092 8.092 8.602 -0.510 RESID 140 (A): N 127.415 127.415 129.806 -2.391 RESID 140 (A): HA 4.445 4.445 5.098 -0.653 RESID 140 (A): C 170.718 170.718 176.454 -5.736 RESID 140 (A): CA 48.900 48.900 50.893 -1.993 RESID 140 (A): CB 21.059 21.059 22.623 -1.564 RESID 140 (A): H 9.093 9.093 8.610 0.483 RESID 141 (R): N 119.287 119.287 119.726 -0.439 RESID 141 (R): HA 2.487 2.487 5.144 -2.657 RESID 141 (R): C 173.375 173.375 175.847 -2.472 RESID 141 (R): CA 51.884 51.884 55.213 -3.329 RESID 141 (R): CB 28.684 28.684 33.006 -4.322 RESID 141 (R): H 7.620 7.620 8.551 -0.931 RESID 142 (D): N 125.999 125.999 121.503 4.496 RESID 142 (D): HA 3.724 3.724 4.317 -0.593 RESID 142 (D): C 169.292 169.292 176.638 -7.346 RESID 142 (D): CA 53.338 53.338 56.280 -2.942 RESID 142 (D): CB 36.677 36.677 40.781 -4.104 RESID 142 (D): H 9.482 9.482 9.158 0.324 RESID 143 (D): N 119.293 119.293 119.667 -0.374 RESID 143 (D): HA 4.306 4.306 4.259 0.047 RESID 143 (D): C 175.686 175.686 177.295 -1.609 RESID 143 (D): CA 48.905 48.905 54.916 -6.011 RESID 143 (D): CB 36.312 36.312 40.150 -3.838 RESID 143 (D): H 8.108 8.108 8.495 -0.387 RESID 144 (S): N 115.303 115.303 115.512 -0.209 RESID 144 (S): HA 3.740 3.740 4.233 -0.493 RESID 144 (S): C 172.925 172.925 174.056 -1.131 RESID 144 (S): CA 59.213 59.213 59.729 -0.516 RESID 144 (S): CB 60.806 60.806 62.910 -2.104 RESID 144 (S): H 7.642 7.642 7.887 -0.245 RESID 145 (E): N 119.523 119.523 117.282 2.241 RESID 145 (E): HA 4.306 4.306 4.153 0.153 RESID 145 (E): CA 52.039 52.039 55.244 -3.205 RESID 145 (E): CB 26.800 26.800 29.610 -2.811 RESID 145 (E): H 7.771 7.771 7.641 0.130 RESID 146 (V): N 118.683 118.683 122.337 -3.654 RESID 146 (V): HA 2.941 2.941 3.438 -0.497 RESID 146 (V): C 174.591 174.591 175.881 -1.290 RESID 146 (V): CA 63.932 63.932 65.626 -1.694 RESID 146 (V): CB 29.047 29.047 31.823 -2.776 RESID 146 (V): H 6.352 6.352 7.699 -1.347 RESID 147 (D): N 119.312 119.312 116.849 2.463 RESID 147 (D): HA 4.055 4.055 4.393 -0.338 RESID 147 (D): C 174.783 174.783 177.118 -2.335 RESID 147 (D): CA 54.241 54.241 56.213 -1.972 RESID 147 (D): CB 37.233 37.233 40.542 -3.309 RESID 147 (D): H 8.370 8.370 8.490 -0.120 RESID 148 (K): N 119.342 119.342 117.254 2.088 RESID 148 (K): HA 3.937 3.937 4.322 -0.385 RESID 148 (K): C 176.384 176.384 178.654 -2.270 RESID 148 (K): CA 55.706 55.706 57.794 -2.088 RESID 148 (K): CB 29.511 29.511 32.830 -3.319 RESID 148 (K): H 7.040 7.040 7.389 -0.349 RESID 149 (W): N 118.258 118.258 120.031 -1.773 RESID 149 (W): HA 4.591 4.591 4.648 -0.057 RESID 149 (W): C 174.212 174.212 176.666 -2.454 RESID 149 (W): CA 53.745 53.745 57.887 -4.142 RESID 149 (W): CB 26.940 26.940 29.464 -2.524 RESID 149 (W): H 7.811 7.811 7.393 0.418 RESID 150 (S): N 109.618 109.618 114.764 -5.146 RESID 150 (S): HA 4.234 4.234 4.786 -0.552 RESID 150 (S): C 170.189 170.189 173.484 -3.295 RESID 150 (S): CA 56.695 56.695 57.350 -0.655 RESID 150 (S): CB 61.935 61.935 63.300 -1.365 RESID 150 (S): H 7.793 7.793 7.615 0.178 N HA C CA CB H RESID 4 (K): -0.370 -0.236 0.595 -1.342 -3.494 0.492 RESID 5 (K): 7.509 -0.041 0.268 -0.795 -5.937 1.671 RESID 6 (T): 9.805 0.406 -3.180 -1.882 -2.307 -0.225 RESID 7 (L): 3.002 -0.225 -3.930 -2.886 -5.496 -0.499 RESID 8 (I): 5.653 0.057 -3.599 -3.116 -3.750 1.323 RESID 9 (L): -0.248 0.781 -1.543 -4.165 1.488 0.226 RESID 10 (Y): -9.619 0.097 -4.861 -0.600 -3.247 -1.651 RESID 11 (Y): -1.275 -0.069 -4.072 -0.799 0.479 -0.457 RESID 12 (S): -5.438 0.663 -3.698 -3.191 0.087 -0.474 RESID 13 (W): 4.570 0.684 -0.495 -1.554 -2.170 1.987 RESID 14 (S): 0.410 -0.233 -1.352 -4.389 -2.845 1.931 RESID 15 (G): -0.247 ----- ----- -0.666 ----- -0.915 RESID 16 (E): 9.095 -0.258 ----- -0.382 -3.753 3.171 RESID 17 (T): 6.713 0.030 -3.084 -1.362 -4.531 2.920 RESID 18 (K): -1.827 -1.431 -5.658 -3.053 -2.891 -1.304 RESID 19 (K): -2.357 -0.079 ----- -2.794 -2.849 -0.543 RESID 20 (M): 1.957 0.176 -3.809 -4.956 -5.590 -0.111 RESID 21 (A): 2.478 -0.589 -2.620 -2.914 -1.584 0.635 RESID 22 (E): -0.334 -0.343 -2.158 -2.003 -2.799 0.117 RESID 23 (K): 3.130 -0.220 -1.604 -2.292 -3.071 0.138 RESID 24 (I): 2.984 -0.356 -2.999 -2.093 -3.086 0.907 RESID 25 (N): 0.874 -0.218 -2.479 -3.416 -0.615 -0.118 RESID 26 (S): -0.739 -0.379 -2.453 -0.802 -3.163 -0.572 RESID 27 (E): -0.158 -0.360 -2.702 -2.173 -3.895 -0.579 RESID 28 (I): -0.298 -0.062 -3.017 -2.176 -4.489 0.062 RESID 29 (K): 8.708 -0.116 -2.424 -1.530 -3.499 0.002 RESID 30 (D): 0.246 -0.016 -3.224 -1.488 -3.211 0.289 RESID 31 (S): -3.546 -0.216 -3.166 -1.725 -3.224 -0.058 RESID 32 (E): 2.908 0.112 -3.226 -3.383 -2.382 -0.281 RESID 33 (L): 4.790 0.875 -1.911 -2.729 0.816 0.102 RESID 34 (K): 2.490 -0.121 -5.258 -1.484 -1.839 0.753 RESID 35 (E): 1.592 -2.080 -2.703 -2.433 -3.268 -0.424 RESID 36 (V): 5.552 -0.536 -4.325 -1.266 -4.130 -0.216 RESID 37 (K): 5.700 0.315 -1.244 -2.321 -2.389 -0.315 RESID 38 (V): -4.399 -0.201 -2.531 -3.177 -2.237 0.087 RESID 39 (S): 1.721 -0.211 -0.728 -2.604 -3.211 0.534 RESID 40 (E): 2.979 -0.049 -2.250 -0.604 -2.864 0.524 RESID 41 (G): -1.405 ----- -3.458 -3.072 ----- 0.027 RESID 42 (T): 2.389 -0.381 -2.664 -0.155 -3.074 0.010 RESID 43 (F): 3.278 0.221 -3.136 -1.932 -2.188 1.053 RESID 44 (D): 1.718 -0.146 ----- -2.862 0.291 -0.818 RESID 45 (A): 4.723 -0.535 -1.851 -0.513 -3.498 -0.075 RESID 46 (D): 0.342 0.263 -2.384 -2.331 -0.628 1.771 RESID 47 (M): 7.886 -0.845 -3.900 -1.579 -3.453 1.054 RESID 48 (Y): 4.157 -0.689 ----- -0.586 -2.913 0.894 RESID 49 (K): 1.433 0.039 ----- -3.523 -2.550 0.234 RESID 50 (T): 10.385 -0.545 ----- 0.226 -2.697 -0.146 RESID 51 (S): -2.297 -0.344 ----- -2.553 -3.152 -0.257 RESID 52 (D): -2.290 -0.066 ----- -3.059 -3.229 -0.198 RESID 53 (I): 3.108 -0.294 -2.602 -1.823 -1.227 0.620 RESID 54 (A): 0.738 0.042 -1.104 -2.323 -2.912 0.595 RESID 55 (L): -1.035 -0.223 -1.163 -1.202 -4.270 0.617 RESID 56 (D): 0.456 0.177 -0.869 -2.286 -1.784 -0.487 RESID 57 (Q): 3.501 -0.277 -0.408 -1.471 -5.047 0.061 RESID 58 (I): 1.263 -0.497 -0.774 0.642 -3.361 0.492 RESID 59 (Q): -3.736 -0.044 -3.389 -3.715 -2.688 0.342 RESID 60 (G): 1.961 ----- -2.964 -2.354 ----- -0.815 RESID 61 (N): -0.391 -0.036 -3.992 -3.027 -2.434 -0.342 RESID 62 (K): -0.861 -0.238 -3.003 -3.579 -0.965 -0.799 RESID 63 (D): 1.574 0.108 -1.066 -2.325 -2.444 0.181 RESID 64 (F): 7.437 -1.073 ----- 2.475 -3.903 1.172 RESID 65 (P): ----- -0.281 -2.511 -2.626 -3.051 ----- RESID 66 (E): -1.595 -0.319 -2.010 -2.359 -2.775 -0.043 RESID 67 (I): -0.114 0.211 -3.134 -2.881 -2.182 0.323 RESID 68 (Q): -1.365 -0.170 -2.541 -2.311 -1.220 0.360 RESID 69 (L): 2.865 -0.129 -2.657 -2.337 -2.132 0.029 RESID 70 (D): 2.616 -0.443 -2.897 -1.744 -4.247 -0.106 RESID 71 (N): -1.761 -0.380 -2.992 -1.678 -3.837 -0.030 RESID 72 (I): 0.717 -0.137 -3.002 -2.874 -2.753 -0.402 RESID 73 (D): -2.408 0.187 -2.339 -5.373 -3.503 -0.239 RESID 74 (Y): -0.840 -0.556 -3.348 1.677 -2.612 -0.237 RESID 75 (N): -7.569 0.542 -3.174 -2.414 -2.875 0.235 RESID 76 (N): 2.284 -0.184 -3.212 -1.956 -2.817 0.046 RESID 77 (Y): -2.938 -0.199 -2.372 -3.134 -2.500 0.166 RESID 78 (D): -1.617 0.127 -2.786 -3.631 -1.347 0.697 RESID 79 (L): 4.350 -0.315 -3.798 -2.685 -3.403 -0.264 RESID 80 (I): 1.408 0.320 -2.949 -3.052 -2.397 -0.228 RESID 81 (L): -1.745 -0.121 -3.097 -4.642 -2.804 0.205 RESID 82 (I): 0.482 -0.028 -1.540 -2.836 -4.311 0.067 RESID 83 (G): 8.660 ----- ----- -2.419 ----- 1.621 RESID 84 (S): -0.021 0.535 ----- -3.484 -0.985 -0.039 RESID 85 (P): ----- 0.602 -0.434 -3.595 -2.316 ----- RESID 86 (V): -2.117 -0.571 -3.066 -1.602 -3.289 -0.591 RESID 87 (W): 3.703 -0.163 -3.593 -6.726 -3.720 1.539 RESID 88 (S): 5.867 0.458 -2.342 -4.389 -3.225 1.411 RESID 89 (G): 15.417 ----- ----- -2.187 ----- -1.747 RESID 90 (Y): 2.919 -0.762 ----- 0.039 -0.759 1.147 RESID 91 (P): ----- 0.180 -5.419 -3.830 -7.169 ----- RESID 92 (A): -1.341 -0.703 -0.400 -2.427 -3.055 -1.184 RESID 93 (T): 2.257 ----- ----- ----- -2.926 -1.351 RESID 94 (P): ----- -0.442 -4.911 -2.021 -2.791 ----- RESID 95 (I): -5.748 -0.349 -3.396 -3.865 -4.987 -0.440 RESID 96 (K): 1.615 -0.863 -4.077 -2.487 -2.943 -0.955 RESID 97 (T): -1.556 -0.240 -3.335 -2.637 -3.075 -1.371 RESID 98 (L): -1.812 -0.503 -3.052 -2.192 -1.987 -0.018 RESID 99 (L): 0.104 -0.242 -0.948 -3.140 -2.281 0.088 RESID 100 (D): 1.149 -0.091 -1.807 -2.896 -3.413 0.103 RESID 101 (Q): 0.657 -0.026 -3.363 -3.495 -3.938 -0.054 RESID 102 (M): 5.096 -1.155 -4.317 -3.329 -1.894 -0.379 RESID 103 (K): -5.184 -0.007 -2.881 -2.795 -2.745 -0.972 RESID 104 (N): 1.541 0.027 -2.727 -2.867 -3.517 0.546 RESID 105 (Y): 2.355 0.013 ----- -2.655 -3.462 0.706 RESID 106 (R): 10.391 -0.429 ----- -2.097 -5.491 0.035 RESID 107 (G): ----- ----- ----- -2.300 ----- ----- RESID 108 (E): -4.041 -0.167 -1.039 -1.830 -2.500 -0.973 RESID 109 (V): -1.330 0.412 -3.747 -3.605 -0.178 0.106 RESID 110 (A): -1.609 -0.061 -2.559 -2.719 -2.628 0.801 RESID 111 (S): -8.799 0.576 -2.675 -5.943 -1.304 -0.460 RESID 112 (F): 3.780 0.481 -4.290 -4.999 -1.494 -0.561 RESID 113 (F): -0.638 0.779 -2.177 -6.127 -5.007 -0.937 RESID 114 (T): -5.025 0.105 -4.023 -4.020 -1.622 -0.641 RESID 115 (S): -2.443 1.006 -3.351 -2.283 -1.314 0.665 RESID 116 (A): -0.986 0.486 -1.699 -1.732 -1.739 0.157 RESID 117 (G): 0.354 ----- -1.143 -2.103 ----- 1.131 RESID 118 (T): 1.440 0.177 -2.693 -3.083 -1.000 1.886 RESID 119 (N): -5.303 0.229 -3.097 -2.749 -3.474 0.015 RESID 120 (H): 1.922 -0.857 -0.562 -3.694 -3.116 -0.671 RESID 121 (K): 0.214 -0.313 -0.967 0.115 -3.448 0.646 RESID 122 (A): -1.640 -0.434 -4.221 -3.480 -2.592 -0.608 RESID 123 (Y): 2.846 -0.964 -2.898 -0.405 -2.691 -0.937 RESID 124 (V): -1.475 -0.078 -2.515 -1.285 -1.259 0.924 RESID 125 (S): -1.547 -0.063 -2.152 -3.468 -3.257 -0.089 RESID 126 (H): -1.236 -0.270 -5.282 -4.380 -4.321 0.105 RESID 127 (F): 0.731 -1.246 -2.803 -0.303 -3.248 0.488 RESID 128 (N): -2.392 -0.265 -2.336 -1.872 -2.642 -0.445 RESID 129 (E): -0.222 0.224 -1.401 -2.225 -2.068 -0.198 RESID 130 (W): 3.305 0.014 -0.255 -1.820 -1.972 0.935 RESID 131 (A): 1.225 -0.423 -2.893 -3.438 -3.622 0.527 RESID 132 (D): -2.222 -0.214 -2.393 -1.119 -1.166 -1.032 RESID 133 (G): 2.195 ----- -1.864 -2.577 ----- 0.742 RESID 134 (L): -3.084 -0.015 -2.627 -3.349 -1.923 -0.154 RESID 135 (N): -1.260 -0.030 -3.828 -4.300 -5.096 -0.191 RESID 136 (V): -1.023 0.017 -0.733 -1.994 -4.009 -0.731 RESID 137 (I): -1.497 0.029 -1.351 -1.985 -1.953 0.635 RESID 138 (G): 1.643 ----- ----- -1.600 ----- -0.723 RESID 139 (V): -0.120 0.978 -2.887 -3.483 -0.065 -0.510 RESID 140 (A): -2.391 -0.653 -5.736 -1.993 -1.564 0.483 RESID 141 (R): -0.439 -2.657 -2.472 -3.329 -4.322 -0.931 RESID 142 (D): 4.496 -0.593 -7.346 -2.942 -4.104 0.324 RESID 143 (D): -0.374 0.047 -1.609 -6.011 -3.838 -0.387 RESID 144 (S): -0.209 -0.493 -1.131 -0.516 -2.104 -0.245 RESID 145 (E): 2.241 0.153 ----- -3.205 -2.811 0.130 RESID 146 (V): -3.654 -0.497 -1.290 -1.694 -2.776 -1.347 RESID 147 (D): 2.463 -0.338 -2.335 -1.972 -3.309 -0.120 RESID 148 (K): 2.088 -0.385 -2.270 -2.088 -3.319 -0.349 RESID 149 (W): -1.773 -0.057 -2.454 -4.142 -2.524 0.418 RESID 150 (S): -5.146 -0.552 -3.295 -0.655 -1.365 0.178 DATA CS_STAT_INFO N RMS: 3.861 ppm Count: 143 Average Difference: -0.774 +/- 3.796 ppm DATA CS_STAT_INFO HA RMS: 0.524 ppm Count: 138 Average Difference: 0.163 +/- 0.500 ppm DATA CS_STAT_INFO C RMS: 2.952 ppm Count: 127 Average Difference: 2.653 +/- 1.298 ppm DATA CS_STAT_INFO CA RMS: 2.810 ppm Count: 147 Average Difference: 2.445 +/- 1.390 ppm DATA CS_STAT_INFO CB RMS: 3.076 ppm Count: 139 Average Difference: 2.775 +/- 1.333 ppm DATA CS_STAT_INFO HN RMS: 0.811 ppm Count: 143 Average Difference: -0.078 +/- 0.810 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.638 125.638 125.557 0.081 RESID 3 (A): HA 4.365 4.365 4.494 -0.129 RESID 3 (A): CA 49.298 49.298 52.136 -2.837 RESID 3 (A): CB 16.859 16.859 19.508 -2.649 RESID 3 (A): H 8.325 8.325 8.088 0.237 RESID 4 (K): N 121.813 121.813 120.532 1.281 RESID 4 (K): HA 4.227 4.227 4.784 -0.557 RESID 4 (K): C 174.574 174.574 174.655 -0.081 RESID 4 (K): CA 53.781 53.781 55.281 -1.500 RESID 4 (K): CB 31.490 31.490 34.162 -2.672 RESID 4 (K): H 8.486 8.486 7.998 0.488 RESID 5 (K): N 129.722 129.722 120.600 9.122 RESID 5 (K): HA 4.518 4.518 4.598 -0.080 RESID 5 (K): C 174.720 174.720 175.009 -0.289 RESID 5 (K): CA 54.722 54.722 55.789 -1.067 RESID 5 (K): CB 29.785 29.785 36.301 -6.516 RESID 5 (K): H 10.015 10.015 8.157 1.858 RESID 6 (T): N 126.254 126.254 116.131 10.123 RESID 6 (T): HA 5.654 5.654 5.443 0.211 RESID 6 (T): C 169.926 169.926 173.627 -3.701 RESID 6 (T): CA 60.598 60.598 61.885 -1.287 RESID 6 (T): CB 68.041 68.041 71.399 -3.358 RESID 6 (T): H 8.538 8.538 8.682 -0.144 RESID 7 (L): N 130.775 130.775 126.334 4.441 RESID 7 (L): HA 4.594 4.594 4.669 -0.075 RESID 7 (L): C 170.404 170.404 174.172 -3.768 RESID 7 (L): CA 49.933 49.933 53.262 -3.329 RESID 7 (L): CB 40.728 40.728 46.014 -5.286 RESID 7 (L): H 8.575 8.575 9.024 -0.449 RESID 8 (I): N 127.242 127.242 123.550 3.692 RESID 8 (I): HA 4.848 4.848 4.715 0.133 RESID 8 (I): C 170.936 170.936 174.203 -3.267 RESID 8 (I): CA 57.252 57.252 60.472 -3.220 RESID 8 (I): CB 36.935 36.935 39.744 -2.809 RESID 8 (I): H 9.217 9.217 8.418 0.799 RESID 9 (L): N 127.183 127.183 128.705 -1.522 RESID 9 (L): HA 5.694 5.694 5.105 0.589 RESID 9 (L): C 173.824 173.824 175.706 -1.882 RESID 9 (L): CA 49.839 49.839 53.691 -3.852 RESID 9 (L): CB 43.963 43.963 42.583 1.380 RESID 9 (L): H 9.248 9.248 8.993 0.255 RESID 10 (Y): N 113.330 113.330 122.036 -8.706 RESID 10 (Y): HA 5.514 5.514 5.348 0.166 RESID 10 (Y): C 167.898 167.898 172.857 -4.959 RESID 10 (Y): CA 52.875 52.875 53.566 -0.692 RESID 10 (Y): CB 38.436 38.436 41.397 -2.961 RESID 10 (Y): H 7.306 7.306 8.811 -1.505 RESID 11 (Y): N 121.297 121.297 123.308 -2.011 RESID 11 (Y): HA 4.762 4.762 4.690 0.072 RESID 11 (Y): C 169.698 169.698 174.237 -4.539 RESID 11 (Y): CA 54.047 54.047 54.564 -0.517 RESID 11 (Y): CB 40.538 40.538 39.847 0.691 RESID 11 (Y): H 7.891 7.891 8.533 -0.642 RESID 12 (S): N 117.763 117.763 123.116 -5.353 RESID 12 (S): HA 4.679 4.679 4.357 0.322 RESID 12 (S): C 170.075 170.075 173.739 -3.664 RESID 12 (S): CA 53.619 53.619 56.827 -3.208 RESID 12 (S): CB 62.847 62.847 63.154 -0.306 RESID 12 (S): H 7.557 7.557 8.073 -0.516 RESID 13 (W): N 135.232 135.232 128.465 6.767 RESID 13 (W): HA 4.636 4.636 3.830 0.806 RESID 13 (W): C 175.708 175.708 176.432 -0.724 RESID 13 (W): CA 58.116 58.116 59.444 -1.328 RESID 13 (W): CB 27.635 27.635 29.754 -2.119 RESID 13 (W): H 9.755 9.755 8.073 1.681 RESID 14 (S): N 113.789 113.789 109.855 3.934 RESID 14 (S): HA 4.223 4.223 4.741 -0.518 RESID 14 (S): C 172.747 172.747 173.609 -0.862 RESID 14 (S): CA 53.828 53.828 58.969 -5.141 RESID 14 (S): CB 60.037 60.037 65.153 -5.116 RESID 14 (S): H 10.026 10.026 8.673 1.353 RESID 15 (G): N 110.489 110.489 107.449 3.040 RESID 15 (G): CA 44.659 44.659 45.588 -0.929 RESID 15 (G): H 7.391 7.391 8.119 -0.728 RESID 16 (E): N 129.005 129.005 122.109 6.896 RESID 16 (E): HA 4.063 4.063 4.191 -0.128 RESID 16 (E): CA 56.761 56.761 58.613 -1.852 RESID 16 (E): CB 26.412 26.412 28.746 -2.334 RESID 16 (E): H 11.550 11.550 8.369 3.181 RESID 17 (T): N 123.016 123.016 115.626 7.390 RESID 17 (T): HA 4.035 4.035 4.071 -0.036 RESID 17 (T): C 173.360 173.360 176.242 -2.882 RESID 17 (T): CA 64.303 64.303 66.028 -1.725 RESID 17 (T): CB 63.999 63.999 68.015 -4.016 RESID 17 (T): H 11.293 11.293 8.560 2.733 RESID 18 (K): N 120.156 120.156 122.326 -2.170 RESID 18 (K): HA 2.856 2.856 4.232 -1.376 RESID 18 (K): C 173.901 173.901 178.021 -4.120 RESID 18 (K): CA 56.834 56.834 59.035 -2.201 RESID 18 (K): CB 29.481 29.481 31.604 -2.123 RESID 18 (K): H 6.940 6.940 7.952 -1.012 RESID 19 (K): N 117.237 117.237 119.166 -1.929 RESID 19 (K): HA 3.923 3.923 4.069 -0.146 RESID 19 (K): CA 56.324 56.324 58.952 -2.628 RESID 19 (K): CB 29.361 29.361 32.287 -2.926 RESID 19 (K): H 7.212 7.212 7.926 -0.714 RESID 20 (M): N 119.268 119.268 115.429 3.839 RESID 20 (M): HA 4.413 4.413 4.228 0.185 RESID 20 (M): C 173.625 173.625 176.436 -2.811 RESID 20 (M): CA 52.261 52.261 55.594 -3.333 RESID 20 (M): CB 26.680 26.680 32.057 -5.377 RESID 20 (M): H 7.600 7.600 8.143 -0.543 RESID 21 (A): N 123.669 123.669 121.121 2.548 RESID 21 (A): HA 3.482 3.482 4.061 -0.579 RESID 21 (A): C 176.628 176.628 178.916 -2.288 RESID 21 (A): CA 52.374 52.374 54.168 -1.794 RESID 21 (A): CB 16.495 16.495 19.062 -2.567 RESID 21 (A): H 8.738 8.738 7.826 0.912 RESID 22 (E): N 117.242 117.242 119.082 -1.840 RESID 22 (E): HA 3.673 3.673 3.815 -0.142 RESID 22 (E): C 176.698 176.698 178.806 -2.108 RESID 22 (E): CA 56.540 56.540 59.284 -2.744 RESID 22 (E): CB 26.434 26.434 29.069 -2.635 RESID 22 (E): H 7.959 7.959 7.856 0.103 RESID 23 (K): N 123.302 123.302 119.311 3.991 RESID 23 (K): HA 3.821 3.821 4.051 -0.230 RESID 23 (K): C 177.389 177.389 177.912 -0.523 RESID 23 (K): CA 56.922 56.922 59.223 -2.301 RESID 23 (K): CB 29.514 29.514 32.329 -2.815 RESID 23 (K): H 7.703 7.703 7.619 0.084 RESID 24 (I): N 122.208 122.208 116.701 5.507 RESID 24 (I): HA 3.283 3.283 3.887 -0.604 RESID 24 (I): C 174.934 174.934 177.689 -2.755 RESID 24 (I): CA 63.292 63.292 63.664 -0.372 RESID 24 (I): CB 34.738 34.738 38.235 -3.497 RESID 24 (I): H 8.535 8.535 7.303 1.232 RESID 25 (N): N 118.640 118.640 119.718 -1.078 RESID 25 (N): HA 4.227 4.227 4.405 -0.178 RESID 25 (N): C 173.530 173.530 177.860 -4.330 RESID 25 (N): CA 52.211 52.211 56.567 -4.356 RESID 25 (N): CB 38.104 38.104 38.637 -0.533 RESID 25 (N): H 8.317 8.317 8.544 -0.227 RESID 26 (S): N 111.990 111.990 114.729 -2.739 RESID 26 (S): HA 4.153 4.153 4.299 -0.146 RESID 26 (S): C 172.110 172.110 175.207 -3.097 RESID 26 (S): CA 57.905 57.905 60.796 -2.891 RESID 26 (S): CB 60.655 60.655 63.012 -2.357 RESID 26 (S): H 7.369 7.369 8.283 -0.914 RESID 27 (E): N 120.201 120.201 118.133 2.068 RESID 27 (E): HA 4.101 4.101 4.437 -0.336 RESID 27 (E): C 173.673 173.673 175.911 -2.238 RESID 27 (E): CA 54.235 54.235 55.804 -1.569 RESID 27 (E): CB 26.601 26.601 30.556 -3.955 RESID 27 (E): H 7.451 7.451 7.790 -0.339 RESID 28 (I): N 118.762 118.762 120.898 -2.136 RESID 28 (I): HA 4.199 4.199 4.356 -0.157 RESID 28 (I): C 172.487 172.487 175.014 -2.527 RESID 28 (I): CA 57.732 57.732 60.351 -2.619 RESID 28 (I): CB 35.738 35.738 40.979 -5.241 RESID 28 (I): H 7.255 7.255 7.339 -0.084 RESID 29 (K): N 130.563 130.563 128.441 2.122 RESID 29 (K): HA 4.002 4.002 4.183 -0.181 RESID 29 (K): C 174.386 174.386 176.015 -1.629 RESID 29 (K): CA 55.535 55.535 57.270 -1.735 RESID 29 (K): CB 29.586 29.586 33.181 -3.595 RESID 29 (K): H 8.564 8.564 8.954 -0.390 RESID 30 (D): N 119.357 119.357 120.164 -0.807 RESID 30 (D): HA 4.402 4.402 4.346 0.056 RESID 30 (D): C 172.570 172.570 175.313 -2.743 RESID 30 (D): CA 53.436 53.436 55.553 -2.118 RESID 30 (D): CB 36.744 36.744 40.304 -3.560 RESID 30 (D): H 8.920 8.920 8.672 0.248 RESID 31 (S): N 114.019 114.019 112.761 1.258 RESID 31 (S): HA 4.782 4.782 4.745 0.037 RESID 31 (S): C 171.150 171.150 173.716 -2.566 RESID 31 (S): CA 55.551 55.551 58.171 -2.620 RESID 31 (S): CB 62.259 62.259 65.339 -3.080 RESID 31 (S): H 8.006 8.006 7.408 0.598 RESID 32 (E): N 121.455 121.455 119.554 1.901 RESID 32 (E): HA 4.740 4.740 4.488 0.252 RESID 32 (E): C 171.185 171.185 174.430 -3.245 RESID 32 (E): CA 52.081 52.081 55.338 -3.257 RESID 32 (E): CB 30.827 30.827 32.643 -1.816 RESID 32 (E): H 8.145 8.145 8.417 -0.272 RESID 33 (L): N 126.176 126.176 122.895 3.281 RESID 33 (L): HA 5.306 5.306 4.974 0.332 RESID 33 (L): C 173.365 173.365 176.282 -2.917 RESID 33 (L): CA 51.440 51.440 54.043 -2.603 RESID 33 (L): CB 43.635 43.635 44.139 -0.504 RESID 33 (L): H 8.589 8.589 8.532 0.057 RESID 34 (K): N 127.200 127.200 123.058 4.142 RESID 34 (K): HA 4.596 4.596 4.838 -0.242 RESID 34 (K): C 169.622 169.622 174.537 -4.915 RESID 34 (K): CA 52.329 52.329 54.841 -2.512 RESID 34 (K): CB 34.200 34.200 37.034 -2.834 RESID 34 (K): H 9.380 9.380 9.098 0.282 RESID 35 (E): N 122.324 122.324 119.953 2.371 RESID 35 (E): HA 3.333 3.333 5.576 -2.243 RESID 35 (E): C 172.734 172.734 175.566 -2.832 RESID 35 (E): CA 52.612 52.612 54.499 -1.887 RESID 35 (E): CB 29.319 29.319 32.704 -3.385 RESID 35 (E): H 8.094 8.094 8.447 -0.353 RESID 36 (V): N 126.781 126.781 121.373 5.408 RESID 36 (V): HA 3.839 3.839 4.315 -0.476 RESID 36 (V): C 171.482 171.482 174.592 -3.110 RESID 36 (V): CA 59.405 59.405 60.616 -1.211 RESID 36 (V): CB 29.348 29.348 34.679 -5.331 RESID 36 (V): H 8.660 8.660 8.549 0.111 RESID 37 (K): N 126.065 126.065 122.561 3.504 RESID 37 (K): HA 4.965 4.965 4.323 0.642 RESID 37 (K): C 173.187 173.187 174.800 -1.613 RESID 37 (K): CA 52.280 52.280 54.498 -2.218 RESID 37 (K): CB 32.921 32.921 34.491 -1.570 RESID 37 (K): H 7.809 7.809 8.119 -0.310 RESID 38 (V): N 111.020 111.020 114.735 -3.715 RESID 38 (V): HA 4.824 4.824 4.934 -0.110 RESID 38 (V): C 173.604 173.604 175.939 -2.335 RESID 38 (V): CA 56.383 56.383 59.320 -2.937 RESID 38 (V): CB 32.376 32.376 33.808 -1.432 RESID 38 (V): H 8.305 8.305 7.961 0.344 RESID 39 (S): N 117.887 117.887 114.577 3.310 RESID 39 (S): HA 4.183 4.183 4.363 -0.180 RESID 39 (S): C 173.538 173.538 173.881 -0.343 RESID 39 (S): CA 56.279 56.279 58.668 -2.389 RESID 39 (S): CB 60.537 60.537 63.814 -3.277 RESID 39 (S): H 8.847 8.847 8.429 0.418 RESID 40 (E): N 126.316 126.316 120.826 5.490 RESID 40 (E): HA 4.154 4.154 4.310 -0.156 RESID 40 (E): C 174.586 174.586 178.041 -3.455 RESID 40 (E): CA 55.812 55.812 56.460 -0.648 RESID 40 (E): CB 26.720 26.720 30.348 -3.627 RESID 40 (E): H 9.049 9.049 8.458 0.591 RESID 41 (G): N 112.494 112.494 111.908 0.586 RESID 41 (G): C 171.994 171.994 175.320 -3.326 RESID 41 (G): CA 42.462 42.462 46.213 -3.751 RESID 41 (G): H 8.780 8.780 8.908 -0.128 RESID 42 (T): N 118.631 118.631 115.239 3.392 RESID 42 (T): HA 3.582 3.582 3.938 -0.356 RESID 42 (T): C 171.225 171.225 173.812 -2.587 RESID 42 (T): CA 64.104 64.104 64.088 0.016 RESID 42 (T): CB 65.914 65.914 68.933 -3.019 RESID 42 (T): H 7.737 7.737 7.947 -0.210 RESID 43 (F): N 116.279 116.279 113.724 2.555 RESID 43 (F): HA 5.020 5.020 4.744 0.276 RESID 43 (F): C 170.141 170.141 173.185 -3.044 RESID 43 (F): CA 52.472 52.472 55.237 -2.765 RESID 43 (F): CB 37.385 37.385 39.626 -2.241 RESID 43 (F): H 8.114 8.114 7.257 0.857 RESID 44 (D): N 121.513 121.513 119.556 1.957 RESID 44 (D): HA 4.851 4.851 5.041 -0.190 RESID 44 (D): CA 50.212 50.212 52.378 -2.166 RESID 44 (D): CB 44.385 44.385 44.422 -0.037 RESID 44 (D): H 7.774 7.774 8.644 -0.870 RESID 45 (A): N 125.663 125.663 123.117 2.546 RESID 45 (A): HA 4.211 4.211 4.438 -0.227 RESID 45 (A): C 175.139 175.139 176.946 -1.807 RESID 45 (A): CA 51.436 51.436 52.332 -0.896 RESID 45 (A): CB 16.232 16.232 18.469 -2.237 RESID 45 (A): H 8.324 8.324 8.330 -0.006 RESID 46 (D): N 119.288 119.288 118.764 0.524 RESID 46 (D): HA 4.825 4.825 4.507 0.318 RESID 46 (D): C 175.013 175.013 176.992 -1.979 RESID 46 (D): CA 51.161 51.161 54.257 -3.096 RESID 46 (D): CB 41.233 41.233 42.362 -1.129 RESID 46 (D): H 9.618 9.618 8.061 1.557 RESID 47 (M): N 127.347 127.347 114.817 12.530 RESID 47 (M): HA 3.456 3.456 4.877 -1.421 RESID 47 (M): C 173.605 173.605 175.227 -1.622 RESID 47 (M): CA 56.699 56.699 55.922 0.777 RESID 47 (M): CB 29.930 29.930 35.031 -5.101 RESID 47 (M): H 9.178 9.178 8.158 1.020 RESID 48 (Y): N 121.040 121.040 115.811 5.229 RESID 48 (Y): HA 3.872 3.872 4.884 -1.012 RESID 48 (Y): CA 58.712 58.712 57.979 0.733 RESID 48 (Y): CB 33.638 33.638 38.809 -5.171 RESID 48 (Y): H 7.881 7.881 8.398 -0.517 RESID 49 (K): N 121.754 121.754 121.034 0.720 RESID 49 (K): HA 4.105 4.105 4.100 0.005 RESID 49 (K): CA 56.385 56.385 59.489 -3.104 RESID 49 (K): CB 29.164 29.164 32.251 -3.087 RESID 49 (K): H 8.365 8.365 8.248 0.117 RESID 50 (T): N 117.557 117.557 109.783 7.774 RESID 50 (T): HA 3.586 3.586 4.050 -0.464 RESID 50 (T): CA 65.634 65.634 65.940 -0.306 RESID 50 (T): CB 65.904 65.904 68.143 -2.239 RESID 50 (T): H 8.007 8.007 8.530 -0.523 RESID 51 (S): N 115.110 115.110 117.757 -2.647 RESID 51 (S): HA 3.974 3.974 4.177 -0.203 RESID 51 (S): CA 59.042 59.042 61.083 -2.041 RESID 51 (S): CB 59.835 59.835 62.871 -3.036 RESID 51 (S): H 7.606 7.606 8.667 -1.061 RESID 52 (D): N 119.713 119.713 122.099 -2.386 RESID 52 (D): HA 4.308 4.308 4.557 -0.249 RESID 52 (D): CA 54.526 54.526 57.255 -2.728 RESID 52 (D): CB 37.688 37.688 41.043 -3.355 RESID 52 (D): H 7.552 7.552 7.755 -0.203 RESID 53 (I): N 121.982 121.982 120.747 1.235 RESID 53 (I): HA 3.722 3.722 3.539 0.183 RESID 53 (I): C 175.325 175.325 178.088 -2.763 RESID 53 (I): CA 62.544 62.544 65.427 -2.883 RESID 53 (I): CB 36.699 36.699 37.847 -1.149 RESID 53 (I): H 7.815 7.815 7.355 0.460 RESID 54 (A): N 121.552 121.552 121.581 -0.029 RESID 54 (A): HA 4.317 4.317 3.982 0.335 RESID 54 (A): C 177.475 177.475 179.946 -2.471 RESID 54 (A): CA 52.022 52.022 54.866 -2.844 RESID 54 (A): CB 15.984 15.984 18.536 -2.552 RESID 54 (A): H 8.332 8.332 8.159 0.173 RESID 55 (L): N 117.176 117.176 120.169 -2.993 RESID 55 (L): HA 3.934 3.934 4.015 -0.081 RESID 55 (L): C 176.532 176.532 178.318 -1.786 RESID 55 (L): CA 55.331 55.331 57.927 -2.596 RESID 55 (L): CB 38.428 38.428 41.849 -3.421 RESID 55 (L): H 8.195 8.195 7.708 0.487 RESID 56 (D): N 120.056 120.056 118.858 1.198 RESID 56 (D): HA 4.467 4.467 4.310 0.157 RESID 56 (D): C 176.585 176.585 178.347 -1.762 RESID 56 (D): CA 54.550 54.550 58.288 -3.738 RESID 56 (D): CB 38.305 38.305 40.823 -2.518 RESID 56 (D): H 7.806 7.806 8.558 -0.752 RESID 57 (Q): N 120.020 120.020 115.363 4.657 RESID 57 (Q): HA 4.123 4.123 4.446 -0.323 RESID 57 (Q): C 175.689 175.689 176.198 -0.509 RESID 57 (Q): CA 54.405 54.405 56.057 -1.652 RESID 57 (Q): CB 23.769 23.769 28.668 -4.899 RESID 57 (Q): H 7.661 7.661 7.643 0.018 RESID 58 (I): N 120.644 120.644 118.536 2.108 RESID 58 (I): HA 3.576 3.576 4.365 -0.789 RESID 58 (I): C 176.237 176.237 177.097 -0.860 RESID 58 (I): CA 62.506 62.506 62.029 0.477 RESID 58 (I): CB 36.029 36.029 39.624 -3.595 RESID 58 (I): H 8.228 8.228 7.505 0.723 RESID 59 (Q): N 115.498 115.498 118.823 -3.325 RESID 59 (Q): HA 4.142 4.142 4.290 -0.148 RESID 59 (Q): C 173.781 173.781 177.081 -3.300 RESID 59 (Q): CA 53.982 53.982 56.922 -2.940 RESID 59 (Q): CB 26.611 26.611 29.422 -2.811 RESID 59 (Q): H 8.331 8.331 8.382 -0.051 RESID 60 (G): N 106.623 106.623 106.507 0.116 RESID 60 (G): C 172.068 172.068 175.269 -3.201 RESID 60 (G): CA 42.873 42.873 45.231 -2.358 RESID 60 (G): H 7.611 7.611 8.312 -0.701 RESID 61 (N): N 117.691 117.691 118.954 -1.263 RESID 61 (N): HA 4.544 4.544 4.639 -0.095 RESID 61 (N): C 171.946 171.946 175.876 -3.930 RESID 61 (N): CA 51.569 51.569 54.507 -2.938 RESID 61 (N): CB 36.360 36.360 38.980 -2.620 RESID 61 (N): H 8.151 8.151 8.298 -0.147 RESID 62 (K): N 118.289 118.289 118.257 0.032 RESID 62 (K): HA 4.328 4.328 4.554 -0.226 RESID 62 (K): C 171.773 171.773 175.457 -3.684 RESID 62 (K): CA 51.296 51.296 54.716 -3.420 RESID 62 (K): CB 34.683 34.683 35.276 -0.593 RESID 62 (K): H 7.242 7.242 7.889 -0.647 RESID 63 (D): N 119.888 119.888 119.746 0.142 RESID 63 (D): HA 4.416 4.416 4.621 -0.205 RESID 63 (D): C 174.476 174.476 175.411 -0.935 RESID 63 (D): CA 51.461 51.461 51.947 -0.486 RESID 63 (D): CB 38.515 38.515 41.822 -3.307 RESID 63 (D): H 8.230 8.230 8.062 0.168 RESID 64 (F): N 119.789 119.789 116.295 3.494 RESID 64 (F): HA 3.816 3.816 4.426 -0.610 RESID 64 (F): CA 56.250 56.250 55.131 1.119 RESID 64 (F): CB 35.034 35.034 38.050 -3.016 RESID 64 (F): H 8.428 8.428 7.774 0.654 RESID 65 (P): HA 4.313 4.313 4.451 -0.138 RESID 65 (P): C 173.975 173.975 176.342 -2.367 RESID 65 (P): CA 60.056 60.056 62.654 -2.598 RESID 65 (P): CB 29.520 29.520 32.503 -2.983 RESID 66 (E): N 121.326 121.326 121.777 -0.451 RESID 66 (E): HA 4.233 4.233 4.456 -0.223 RESID 66 (E): C 173.978 173.978 175.435 -1.457 RESID 66 (E): CA 53.531 53.531 56.459 -2.928 RESID 66 (E): CB 27.700 27.700 30.774 -3.074 RESID 66 (E): H 8.225 8.225 8.689 -0.464 RESID 67 (I): N 113.897 113.897 116.590 -2.693 RESID 67 (I): HA 5.169 5.169 4.778 0.391 RESID 67 (I): C 172.791 172.791 175.350 -2.559 RESID 67 (I): CA 56.275 56.275 58.977 -2.702 RESID 67 (I): CB 39.016 39.016 41.436 -2.420 RESID 67 (I): H 8.366 8.366 8.195 0.171 RESID 68 (Q): N 121.654 121.654 122.399 -0.745 RESID 68 (Q): HA 4.519 4.519 4.457 0.062 RESID 68 (Q): C 171.562 171.562 175.813 -4.251 RESID 68 (Q): CA 52.313 52.313 54.149 -1.836 RESID 68 (Q): CB 26.785 26.785 28.355 -1.570 RESID 68 (Q): H 8.763 8.763 8.572 0.191 RESID 69 (L): N 125.289 125.289 119.935 5.354 RESID 69 (L): HA 4.519 4.519 4.320 0.199 RESID 69 (L): C 172.567 172.567 176.760 -4.193 RESID 69 (L): CA 51.797 51.797 55.238 -3.441 RESID 69 (L): CB 42.742 42.742 42.696 0.046 RESID 69 (L): H 7.996 7.996 7.418 0.578 RESID 70 (D): N 123.170 123.170 122.752 0.418 RESID 70 (D): HA 4.406 4.406 4.659 -0.253 RESID 70 (D): C 171.978 171.978 175.176 -3.198 RESID 70 (D): CA 51.682 51.682 53.917 -2.235 RESID 70 (D): CB 38.729 38.729 42.086 -3.357 RESID 70 (D): H 8.278 8.278 8.399 -0.121 RESID 71 (N): N 117.524 117.524 118.090 -0.566 RESID 71 (N): HA 4.327 4.327 4.628 -0.301 RESID 71 (N): C 171.825 171.825 174.617 -2.792 RESID 71 (N): CA 51.657 51.657 53.669 -2.012 RESID 71 (N): CB 35.230 35.230 38.915 -3.685 RESID 71 (N): H 8.372 8.372 8.487 -0.115 RESID 72 (I): N 124.515 124.515 124.341 0.174 RESID 72 (I): HA 3.929 3.929 4.045 -0.116 RESID 72 (I): C 171.607 171.607 173.913 -2.306 RESID 72 (I): CA 57.289 57.289 59.795 -2.506 RESID 72 (I): CB 38.760 38.760 41.352 -2.592 RESID 72 (I): H 7.653 7.653 8.173 -0.520 RESID 73 (D): N 125.182 125.182 126.904 -1.722 RESID 73 (D): HA 4.628 4.628 4.342 0.286 RESID 73 (D): C 173.980 173.980 176.323 -2.343 RESID 73 (D): CA 49.214 49.214 54.969 -5.755 RESID 73 (D): CB 36.902 36.902 40.892 -3.990 RESID 73 (D): H 8.382 8.382 8.423 -0.041 RESID 74 (Y): N 123.092 123.092 123.845 -0.753 RESID 74 (Y): HA 3.865 3.865 4.593 -0.729 RESID 74 (Y): C 173.582 173.582 176.696 -3.114 RESID 74 (Y): CA 59.486 59.486 58.267 1.219 RESID 74 (Y): CB 34.808 34.808 38.136 -3.328 RESID 74 (Y): H 7.348 7.348 8.117 -0.769 RESID 75 (N): N 109.447 109.447 117.346 -7.899 RESID 75 (N): HA 4.925 4.925 4.912 0.013 RESID 75 (N): C 172.570 172.570 175.278 -2.708 RESID 75 (N): CA 52.618 52.618 54.773 -2.155 RESID 75 (N): CB 35.534 35.534 38.297 -2.763 RESID 75 (N): H 8.040 8.040 8.679 -0.639 RESID 76 (N): N 117.411 117.411 115.832 1.579 RESID 76 (N): HA 4.454 4.454 4.680 -0.226 RESID 76 (N): C 171.155 171.155 174.924 -3.769 RESID 76 (N): CA 50.934 50.934 52.981 -2.047 RESID 76 (N): CB 35.658 35.658 39.166 -3.508 RESID 76 (N): H 7.750 7.750 7.707 0.043 RESID 77 (Y): N 116.878 116.878 119.500 -2.622 RESID 77 (Y): HA 4.354 4.354 4.501 -0.147 RESID 77 (Y): C 172.224 172.224 176.075 -3.851 RESID 77 (Y): CA 55.240 55.240 58.568 -3.328 RESID 77 (Y): CB 37.113 37.113 38.653 -1.540 RESID 77 (Y): H 7.789 7.789 7.678 0.111 RESID 78 (D): N 121.352 121.352 122.435 -1.083 RESID 78 (D): HA 4.797 4.797 4.798 -0.001 RESID 78 (D): C 172.623 172.623 175.235 -2.612 RESID 78 (D): CA 53.190 53.190 56.230 -3.040 RESID 78 (D): CB 41.035 41.035 43.138 -2.103 RESID 78 (D): H 9.036 9.036 8.867 0.169 RESID 79 (L): N 123.073 123.073 118.298 4.775 RESID 79 (L): HA 5.108 5.108 5.263 -0.155 RESID 79 (L): C 170.730 170.730 174.262 -3.532 RESID 79 (L): CA 51.257 51.257 54.326 -3.069 RESID 79 (L): CB 42.284 42.284 46.290 -4.006 RESID 79 (L): H 7.877 7.877 7.787 0.090 RESID 80 (I): N 126.348 126.348 124.457 1.891 RESID 80 (I): HA 5.069 5.069 4.838 0.231 RESID 80 (I): C 171.584 171.584 174.284 -2.700 RESID 80 (I): CA 57.415 57.415 60.056 -2.641 RESID 80 (I): CB 37.998 37.998 40.339 -2.341 RESID 80 (I): H 8.704 8.704 8.834 -0.130 RESID 81 (L): N 126.303 126.303 128.395 -2.092 RESID 81 (L): HA 5.123 5.123 4.658 0.465 RESID 81 (L): C 172.779 172.779 175.360 -2.581 RESID 81 (L): CA 49.509 49.509 54.469 -4.960 RESID 81 (L): CB 41.715 41.715 43.925 -2.210 RESID 81 (L): H 9.202 9.202 8.766 0.436 RESID 82 (I): N 120.931 120.931 121.603 -0.672 RESID 82 (I): HA 4.847 4.847 5.106 -0.259 RESID 82 (I): C 172.796 172.796 174.588 -1.792 RESID 82 (I): CA 56.881 56.881 59.366 -2.485 RESID 82 (I): CB 37.797 37.797 41.971 -4.174 RESID 82 (I): H 8.846 8.846 8.629 0.217 RESID 83 (G): N 120.905 120.905 110.634 10.271 RESID 83 (G): CA 40.557 40.557 42.738 -2.181 RESID 83 (G): H 9.558 9.558 7.918 1.640 RESID 84 (S): N 116.601 116.601 114.422 2.179 RESID 84 (S): HA 5.476 5.476 5.233 0.243 RESID 84 (S): CA 51.324 51.324 55.586 -4.262 RESID 84 (S): CB 64.271 64.271 64.822 -0.551 RESID 84 (S): H 7.533 7.533 7.976 -0.444 RESID 85 (P): HA 5.163 5.163 4.492 0.671 RESID 85 (P): C 175.590 175.590 176.469 -0.879 RESID 85 (P): CA 58.883 58.883 62.655 -3.772 RESID 85 (P): CB 30.474 30.474 32.560 -2.087 RESID 86 (V): N 116.295 116.295 118.655 -2.360 RESID 86 (V): HA 3.821 3.821 4.265 -0.444 RESID 86 (V): C 172.692 172.692 175.440 -2.748 RESID 86 (V): CA 59.812 59.812 61.642 -1.830 RESID 86 (V): CB 30.083 30.083 33.291 -3.208 RESID 86 (V): H 7.246 7.246 8.134 -0.888 RESID 87 (W): N 131.042 131.042 125.545 5.497 RESID 87 (W): HA 4.311 4.311 4.818 -0.507 RESID 87 (W): C 173.323 173.323 176.343 -3.020 RESID 87 (W): CA 50.887 50.887 56.037 -5.150 RESID 87 (W): CB 27.310 27.310 32.530 -5.220 RESID 87 (W): H 9.555 9.555 8.333 1.222 RESID 88 (S): N 122.660 122.660 116.794 5.866 RESID 88 (S): HA 4.582 4.582 4.322 0.260 RESID 88 (S): C 172.096 172.096 175.752 -3.656 RESID 88 (S): CA 55.391 55.391 60.545 -5.154 RESID 88 (S): CB 57.813 57.813 62.098 -4.285 RESID 88 (S): H 10.257 10.257 9.124 1.133 RESID 89 (G): N 128.381 128.381 112.265 16.116 RESID 89 (G): CA 42.629 42.629 46.148 -3.519 RESID 89 (G): H 6.372 6.372 8.640 -2.268 RESID 90 (Y): N 120.345 120.345 118.455 1.890 RESID 90 (Y): HA 4.189 4.189 4.787 -0.598 RESID 90 (Y): CA 53.549 53.549 55.042 -1.493 RESID 90 (Y): CB 37.195 37.195 40.548 -3.353 RESID 90 (Y): H 8.113 8.113 7.454 0.659 RESID 91 (P): HA 4.834 4.834 4.630 0.204 RESID 91 (P): C 170.911 170.911 177.110 -6.199 RESID 91 (P): CA 58.835 58.835 62.281 -3.446 RESID 91 (P): CB 26.070 26.070 32.561 -6.491 RESID 92 (A): N 120.629 120.629 123.728 -3.099 RESID 92 (A): HA 3.619 3.619 3.966 -0.347 RESID 92 (A): C 176.782 176.782 176.532 0.250 RESID 92 (A): CA 49.417 49.417 51.516 -2.099 RESID 92 (A): CB 15.516 15.516 16.845 -1.329 RESID 92 (A): H 7.554 7.554 8.790 -1.236 RESID 93 (T): N 112.558 112.558 109.565 2.993 RESID 93 (T): CB 64.173 64.173 67.311 -3.138 RESID 93 (T): H 6.730 6.730 7.847 -1.117 RESID 94 (P): HA 3.859 3.859 4.527 -0.668 RESID 94 (P): C 173.309 173.309 176.195 -2.886 RESID 94 (P): CA 63.063 63.063 64.078 -1.015 RESID 94 (P): CB 29.279 29.279 32.078 -2.800 RESID 95 (I): N 111.014 111.014 117.074 -6.060 RESID 95 (I): HA 3.605 3.605 4.423 -0.818 RESID 95 (I): C 174.302 174.302 177.518 -3.216 RESID 95 (I): CA 57.181 57.181 59.815 -2.634 RESID 95 (I): CB 31.783 31.783 37.532 -5.748 RESID 95 (I): H 7.995 7.995 7.879 0.116 RESID 96 (K): N 123.208 123.208 122.503 0.705 RESID 96 (K): HA 3.092 3.092 4.210 -1.118 RESID 96 (K): C 174.451 174.451 178.269 -3.818 RESID 96 (K): CA 57.041 57.041 59.252 -2.211 RESID 96 (K): CB 28.747 28.747 31.734 -2.987 RESID 96 (K): H 6.928 6.928 7.652 -0.724 RESID 97 (T): N 113.320 113.320 112.350 0.970 RESID 97 (T): HA 3.436 3.436 3.700 -0.264 RESID 97 (T): C 173.221 173.221 175.338 -2.117 RESID 97 (T): CA 62.710 62.710 64.312 -1.602 RESID 97 (T): CB 65.562 65.562 68.447 -2.885 RESID 97 (T): H 6.325 6.325 8.051 -1.726 RESID 98 (L): N 120.963 120.963 121.087 -0.124 RESID 98 (L): HA 3.625 3.625 4.341 -0.716 RESID 98 (L): C 174.713 174.713 177.407 -2.694 RESID 98 (L): CA 55.514 55.514 56.413 -0.898 RESID 98 (L): CB 39.728 39.728 42.851 -3.123 RESID 98 (L): H 7.536 7.536 7.420 0.116 RESID 99 (L): N 118.859 118.859 118.695 0.164 RESID 99 (L): HA 3.672 3.672 4.013 -0.341 RESID 99 (L): C 177.458 177.458 178.468 -1.010 RESID 99 (L): CA 55.145 55.145 57.678 -2.533 RESID 99 (L): CB 38.857 38.857 40.583 -1.726 RESID 99 (L): H 8.179 8.179 8.371 -0.192 RESID 100 (D): N 118.703 118.703 118.111 0.592 RESID 100 (D): HA 4.221 4.221 4.470 -0.249 RESID 100 (D): C 176.472 176.472 177.846 -1.374 RESID 100 (D): CA 54.307 54.307 56.623 -2.316 RESID 100 (D): CB 37.358 37.358 41.734 -4.376 RESID 100 (D): H 7.867 7.867 7.619 0.248 RESID 101 (Q): N 117.829 117.829 118.575 -0.746 RESID 101 (Q): HA 4.200 4.200 4.109 0.091 RESID 101 (Q): C 174.508 174.508 178.616 -4.108 RESID 101 (Q): CA 54.688 54.688 58.346 -3.658 RESID 101 (Q): CB 25.597 25.597 29.117 -3.520 RESID 101 (Q): H 7.597 7.597 7.841 -0.244 RESID 102 (M): N 118.406 118.406 116.553 1.853 RESID 102 (M): HA 3.864 3.864 4.400 -0.536 RESID 102 (M): C 172.820 172.820 177.272 -4.452 RESID 102 (M): CA 53.298 53.298 57.057 -3.759 RESID 102 (M): CB 31.207 31.207 31.660 -0.453 RESID 102 (M): H 7.434 7.434 7.765 -0.331 RESID 103 (K): N 115.889 115.889 119.498 -3.609 RESID 103 (K): HA 3.919 3.919 4.106 -0.187 RESID 103 (K): C 173.938 173.938 177.674 -3.736 RESID 103 (K): CA 56.437 56.437 58.746 -2.309 RESID 103 (K): CB 29.263 29.263 31.817 -2.554 RESID 103 (K): H 6.881 6.881 8.078 -1.197 RESID 104 (N): N 114.951 114.951 114.733 0.218 RESID 104 (N): HA 4.731 4.731 4.787 -0.056 RESID 104 (N): C 172.617 172.617 174.997 -2.380 RESID 104 (N): CA 50.266 50.266 53.559 -3.293 RESID 104 (N): CB 35.783 35.783 39.197 -3.414 RESID 104 (N): H 8.493 8.493 7.980 0.513 RESID 105 (Y): N 122.680 122.680 122.823 -0.143 RESID 105 (Y): HA 4.562 4.562 4.566 -0.004 RESID 105 (Y): CA 55.433 55.433 58.053 -2.620 RESID 105 (Y): CB 35.832 35.832 39.593 -3.761 RESID 105 (Y): H 8.217 8.217 7.735 0.482 RESID 106 (R): N 128.872 128.872 127.151 1.721 RESID 106 (R): HA 4.265 4.265 4.460 -0.195 RESID 106 (R): CA 52.982 52.982 54.244 -1.262 RESID 106 (R): CB 28.130 28.130 32.411 -4.281 RESID 106 (R): H 8.801 8.801 8.239 0.562 RESID 107 (G): CA 42.401 42.401 44.569 -2.167 RESID 108 (E): N 117.000 117.000 121.226 -4.226 RESID 108 (E): HA 4.626 4.626 4.564 0.062 RESID 108 (E): C 174.125 174.125 175.810 -1.685 RESID 108 (E): CA 53.788 53.788 56.332 -2.544 RESID 108 (E): CB 30.440 30.440 31.275 -0.835 RESID 108 (E): H 7.514 7.514 8.256 -0.742 RESID 109 (V): N 123.398 123.398 122.957 0.441 RESID 109 (V): HA 5.337 5.337 5.263 0.074 RESID 109 (V): C 170.606 170.606 174.149 -3.543 RESID 109 (V): CA 57.280 57.280 60.729 -3.449 RESID 109 (V): CB 32.657 32.657 35.594 -2.937 RESID 109 (V): H 8.942 8.942 8.580 0.362 RESID 110 (A): N 127.905 127.905 128.341 -0.436 RESID 110 (A): HA 4.627 4.627 5.095 -0.468 RESID 110 (A): C 173.195 173.195 175.356 -2.161 RESID 110 (A): CA 47.346 47.346 49.954 -2.608 RESID 110 (A): CB 18.325 18.325 22.564 -4.239 RESID 110 (A): H 8.776 8.776 8.601 0.175 RESID 111 (S): N 110.523 110.523 115.104 -4.581 RESID 111 (S): HA 5.562 5.562 5.077 0.485 RESID 111 (S): C 170.719 170.719 173.789 -3.070 RESID 111 (S): CA 51.314 51.314 57.242 -5.928 RESID 111 (S): CB 61.907 61.907 62.921 -1.014 RESID 111 (S): H 7.480 7.480 8.152 -0.672 RESID 112 (F): N 125.567 125.567 121.259 4.308 RESID 112 (F): HA 6.356 6.356 5.856 0.500 RESID 112 (F): C 169.536 169.536 174.818 -5.282 RESID 112 (F): CA 50.371 50.371 56.557 -6.186 RESID 112 (F): CB 39.788 39.788 40.755 -0.967 RESID 112 (F): H 7.848 7.848 8.316 -0.468 RESID 113 (F): N 115.065 115.065 114.173 0.892 RESID 113 (F): HA 6.104 6.104 5.476 0.628 RESID 113 (F): C 173.006 173.006 173.782 -0.776 RESID 113 (F): CA 50.262 50.262 56.328 -6.066 RESID 113 (F): CB 38.749 38.749 41.096 -2.347 RESID 113 (F): H 7.361 7.361 8.543 -1.182 RESID 114 (T): N 108.014 108.014 110.920 -2.906 RESID 114 (T): HA 4.999 4.999 4.880 0.119 RESID 114 (T): C 169.874 169.874 173.464 -3.590 RESID 114 (T): CA 56.500 56.500 60.640 -4.140 RESID 114 (T): CB 68.809 68.809 71.610 -2.801 RESID 114 (T): H 7.867 7.867 8.049 -0.182 RESID 115 (S): N 115.049 115.049 119.424 -4.375 RESID 115 (S): HA 5.613 5.613 4.777 0.836 RESID 115 (S): C 171.247 171.247 174.392 -3.145 RESID 115 (S): CA 54.830 54.830 56.949 -2.119 RESID 115 (S): CB 63.992 63.992 65.521 -1.529 RESID 115 (S): H 8.970 8.970 8.312 0.658 RESID 116 (A): N 122.671 122.671 122.705 -0.034 RESID 116 (A): HA 4.985 4.985 4.598 0.387 RESID 116 (A): C 176.180 176.180 177.948 -1.768 RESID 116 (A): CA 49.200 49.200 52.324 -3.124 RESID 116 (A): CB 15.995 15.995 19.176 -3.181 RESID 116 (A): H 8.963 8.963 8.871 0.092 RESID 117 (G): N 107.387 107.387 107.649 -0.262 RESID 117 (G): C 172.528 172.528 174.580 -2.052 RESID 117 (G): CA 43.732 43.732 45.198 -1.466 RESID 117 (G): H 9.340 9.340 8.569 0.771 RESID 118 (T): N 113.481 113.481 112.168 1.313 RESID 118 (T): HA 4.651 4.651 4.494 0.157 RESID 118 (T): C 172.067 172.067 173.566 -1.499 RESID 118 (T): CA 57.357 57.357 59.864 -2.507 RESID 118 (T): CB 69.475 69.475 70.984 -1.509 RESID 118 (T): H 9.373 9.373 7.532 1.841 RESID 119 (N): N 113.202 113.202 116.070 -2.868 RESID 119 (N): HA 4.618 4.618 4.140 0.478 RESID 119 (N): C 173.114 173.114 175.566 -2.452 RESID 119 (N): CA 51.684 51.684 53.771 -2.087 RESID 119 (N): CB 33.730 33.730 37.087 -3.357 RESID 119 (N): H 8.908 8.908 8.649 0.259 RESID 120 (H): N 117.315 117.315 118.870 -1.555 RESID 120 (H): HA 3.786 3.786 4.031 -0.245 RESID 120 (H): C 174.381 174.381 176.582 -2.201 RESID 120 (H): CA 54.516 54.516 59.245 -4.729 RESID 120 (H): CB 26.504 26.504 30.133 -3.629 RESID 120 (H): H 8.074 8.074 8.397 -0.323 RESID 121 (K): N 118.678 118.678 118.094 0.584 RESID 121 (K): HA 3.834 3.834 3.864 -0.030 RESID 121 (K): C 176.564 176.564 178.528 -1.964 RESID 121 (K): CA 57.295 57.295 59.017 -1.722 RESID 121 (K): CB 28.942 28.942 32.205 -3.263 RESID 121 (K): H 8.336 8.336 8.464 -0.128 RESID 122 (A): N 122.146 122.146 122.462 -0.316 RESID 122 (A): HA 3.695 3.695 4.156 -0.461 RESID 122 (A): C 175.163 175.163 179.914 -4.751 RESID 122 (A): CA 51.692 51.692 54.939 -3.247 RESID 122 (A): CB 15.718 15.718 17.818 -2.100 RESID 122 (A): H 7.584 7.584 7.347 0.237 RESID 123 (Y): N 119.730 119.730 117.257 2.473 RESID 123 (Y): HA 3.153 3.153 4.314 -1.161 RESID 123 (Y): C 174.340 174.340 178.904 -4.564 RESID 123 (Y): CA 60.398 60.398 60.129 0.269 RESID 123 (Y): CB 34.663 34.663 37.323 -2.660 RESID 123 (Y): H 7.317 7.317 7.550 -0.233 RESID 124 (V): N 118.649 118.649 117.855 0.794 RESID 124 (V): HA 3.202 3.202 3.690 -0.488 RESID 124 (V): C 175.603 175.603 178.374 -2.771 RESID 124 (V): CA 64.680 64.680 65.935 -1.255 RESID 124 (V): CB 29.289 29.289 30.710 -1.421 RESID 124 (V): H 7.799 7.799 7.870 -0.071 RESID 125 (S): N 114.475 114.475 115.473 -0.998 RESID 125 (S): HA 4.032 4.032 4.199 -0.167 RESID 125 (S): C 174.849 174.849 176.650 -1.801 RESID 125 (S): CA 59.002 59.002 61.675 -2.673 RESID 125 (S): CB 59.613 59.613 63.270 -3.658 RESID 125 (S): H 7.766 7.766 8.358 -0.592 RESID 126 (H): N 119.326 119.326 121.055 -1.729 RESID 126 (H): HA 4.127 4.127 4.416 -0.289 RESID 126 (H): C 172.865 172.865 177.682 -4.817 RESID 126 (H): CA 55.706 55.706 59.527 -3.821 RESID 126 (H): CB 25.993 25.993 30.704 -4.711 RESID 126 (H): H 8.569 8.569 8.405 0.164 RESID 127 (F): N 121.044 121.044 121.343 -0.299 RESID 127 (F): HA 3.174 3.174 4.217 -1.043 RESID 127 (F): C 173.378 173.378 177.633 -4.255 RESID 127 (F): CA 60.867 60.867 61.494 -0.627 RESID 127 (F): CB 36.054 36.054 39.129 -3.075 RESID 127 (F): H 9.139 9.139 8.918 0.221 RESID 128 (N): N 114.893 114.893 117.639 -2.746 RESID 128 (N): HA 4.040 4.040 4.190 -0.150 RESID 128 (N): C 175.230 175.230 177.706 -2.476 RESID 128 (N): CA 54.300 54.300 56.648 -2.348 RESID 128 (N): CB 36.171 36.171 38.121 -1.950 RESID 128 (N): H 7.774 7.774 7.776 -0.002 RESID 129 (E): N 119.804 119.804 119.106 0.698 RESID 129 (E): HA 4.040 4.040 3.732 0.308 RESID 129 (E): C 177.052 177.052 178.042 -0.990 RESID 129 (E): CA 56.730 56.730 58.984 -2.254 RESID 129 (E): CB 27.196 27.196 28.819 -1.623 RESID 129 (E): H 7.577 7.577 7.519 0.058 RESID 130 (W): N 120.979 120.979 117.015 3.964 RESID 130 (W): HA 4.457 4.457 4.597 -0.140 RESID 130 (W): C 174.329 174.329 174.625 -0.296 RESID 130 (W): CA 54.688 54.688 55.819 -1.131 RESID 130 (W): CB 26.991 26.991 29.875 -2.884 RESID 130 (W): H 8.225 8.225 7.134 1.091 RESID 131 (A): N 120.450 120.450 118.942 1.508 RESID 131 (A): HA 3.936 3.936 4.411 -0.475 RESID 131 (A): C 172.487 172.487 175.628 -3.141 RESID 131 (A): CA 48.434 48.434 51.874 -3.440 RESID 131 (A): CB 16.288 16.288 18.677 -2.389 RESID 131 (A): H 8.081 8.081 7.416 0.665 RESID 132 (D): N 117.813 117.813 120.236 -2.423 RESID 132 (D): HA 4.208 4.208 4.725 -0.517 RESID 132 (D): C 173.804 173.804 177.113 -3.309 RESID 132 (D): CA 54.181 54.181 54.267 -0.086 RESID 132 (D): CB 39.321 39.321 40.243 -0.922 RESID 132 (D): H 6.772 6.772 8.409 -1.637 RESID 133 (G): N 115.052 115.052 107.397 7.655 RESID 133 (G): C 172.078 172.078 174.037 -1.959 RESID 133 (G): CA 42.420 42.420 45.406 -2.986 RESID 133 (G): H 8.626 8.626 8.008 0.618 RESID 134 (L): N 120.063 120.063 119.637 0.426 RESID 134 (L): HA 4.472 4.472 4.670 -0.198 RESID 134 (L): C 174.079 174.079 175.665 -1.586 RESID 134 (L): CA 50.964 50.964 53.580 -2.616 RESID 134 (L): CB 40.370 40.370 44.200 -3.830 RESID 134 (L): H 8.094 8.094 7.605 0.489 RESID 135 (N): N 119.292 119.292 118.788 0.504 RESID 135 (N): HA 4.623 4.623 4.546 0.076 RESID 135 (N): C 170.527 170.527 174.243 -3.716 RESID 135 (N): CA 49.002 49.002 54.109 -5.107 RESID 135 (N): CB 33.560 33.560 39.072 -5.512 RESID 135 (N): H 8.513 8.513 8.520 -0.007 RESID 136 (V): N 125.412 125.412 125.195 0.217 RESID 136 (V): HA 4.606 4.606 4.785 -0.179 RESID 136 (V): C 175.420 175.420 175.941 -0.521 RESID 136 (V): CA 58.382 58.382 61.709 -3.327 RESID 136 (V): CB 29.247 29.247 34.603 -5.356 RESID 136 (V): H 7.648 7.648 8.321 -0.673 RESID 137 (I): N 121.881 121.881 121.389 0.492 RESID 137 (I): HA 4.433 4.433 4.707 -0.274 RESID 137 (I): C 173.906 173.906 175.608 -1.702 RESID 137 (I): CA 58.978 58.978 60.978 -2.000 RESID 137 (I): CB 36.196 36.196 38.768 -2.572 RESID 137 (I): H 9.139 9.139 8.966 0.173 RESID 138 (G): N 108.226 108.226 107.621 0.605 RESID 138 (G): CA 43.391 43.391 45.566 -2.175 RESID 138 (G): H 6.645 6.645 7.668 -1.023 RESID 139 (V): N 119.408 119.408 120.861 -1.453 RESID 139 (V): HA 5.357 5.357 4.878 0.479 RESID 139 (V): C 172.327 172.327 174.629 -2.302 RESID 139 (V): CA 58.267 58.267 61.157 -2.889 RESID 139 (V): CB 32.743 32.743 33.360 -0.617 RESID 139 (V): H 8.092 8.092 8.768 -0.676 RESID 140 (A): N 127.415 127.415 129.649 -2.234 RESID 140 (A): HA 4.445 4.445 5.119 -0.674 RESID 140 (A): C 170.718 170.718 176.286 -5.568 RESID 140 (A): CA 48.900 48.900 51.549 -2.649 RESID 140 (A): CB 21.059 21.059 22.426 -1.367 RESID 140 (A): H 9.093 9.093 8.163 0.930 RESID 141 (R): N 119.287 119.287 120.242 -0.955 RESID 141 (R): HA 2.487 2.487 3.851 -1.364 RESID 141 (R): C 173.375 173.375 174.852 -1.477 RESID 141 (R): CA 51.884 51.884 55.585 -3.701 RESID 141 (R): CB 28.684 28.684 30.344 -1.660 RESID 141 (R): H 7.620 7.620 8.683 -1.063 RESID 142 (D): N 125.999 125.999 117.985 8.014 RESID 142 (D): HA 3.724 3.724 4.664 -0.940 RESID 142 (D): C 169.292 169.292 175.201 -5.909 RESID 142 (D): CA 53.338 53.338 54.050 -0.712 RESID 142 (D): CB 36.677 36.677 43.567 -6.890 RESID 142 (D): H 9.482 9.482 7.822 1.660 RESID 143 (D): N 119.293 119.293 119.138 0.155 RESID 143 (D): HA 4.306 4.306 4.560 -0.254 RESID 143 (D): C 175.686 175.686 177.363 -1.677 RESID 143 (D): CA 48.905 48.905 54.800 -5.895 RESID 143 (D): CB 36.312 36.312 40.298 -3.986 RESID 143 (D): H 8.108 8.108 8.475 -0.367 RESID 144 (S): N 115.303 115.303 114.807 0.496 RESID 144 (S): HA 3.740 3.740 4.164 -0.424 RESID 144 (S): C 172.925 172.925 175.336 -2.411 RESID 144 (S): CA 59.213 59.213 60.278 -1.065 RESID 144 (S): CB 60.806 60.806 62.814 -2.008 RESID 144 (S): H 7.642 7.642 8.077 -0.435 RESID 145 (E): N 119.523 119.523 119.573 -0.050 RESID 145 (E): HA 4.306 4.306 4.175 0.131 RESID 145 (E): CA 52.039 52.039 55.429 -3.390 RESID 145 (E): CB 26.800 26.800 29.352 -2.552 RESID 145 (E): H 7.771 7.771 7.939 -0.168 RESID 146 (V): N 118.683 118.683 120.262 -1.579 RESID 146 (V): HA 2.941 2.941 3.419 -0.478 RESID 146 (V): C 174.591 174.591 177.291 -2.700 RESID 146 (V): CA 63.932 63.932 66.198 -2.266 RESID 146 (V): CB 29.047 29.047 31.399 -2.353 RESID 146 (V): H 6.352 6.352 7.101 -0.749 RESID 147 (D): N 119.312 119.312 119.381 -0.069 RESID 147 (D): HA 4.055 4.055 4.346 -0.291 RESID 147 (D): C 174.783 174.783 177.474 -2.691 RESID 147 (D): CA 54.241 54.241 56.989 -2.748 RESID 147 (D): CB 37.233 37.233 40.596 -3.363 RESID 147 (D): H 8.370 8.370 8.583 -0.213 RESID 148 (K): N 119.342 119.342 117.594 1.748 RESID 148 (K): HA 3.937 3.937 4.342 -0.405 RESID 148 (K): C 176.384 176.384 177.792 -1.408 RESID 148 (K): CA 55.706 55.706 57.685 -1.979 RESID 148 (K): CB 29.511 29.511 32.047 -2.536 RESID 148 (K): H 7.040 7.040 7.577 -0.537 RESID 149 (W): N 118.258 118.258 119.705 -1.447 RESID 149 (W): HA 4.591 4.591 4.999 -0.408 RESID 149 (W): C 174.212 174.212 176.371 -2.159 RESID 149 (W): CA 53.745 53.745 55.311 -1.566 RESID 149 (W): CB 26.940 26.940 28.898 -1.958 RESID 149 (W): H 7.811 7.811 7.716 0.095 RESID 150 (S): N 109.618 109.618 113.551 -3.933 RESID 150 (S): HA 4.234 4.234 4.684 -0.450 RESID 150 (S): C 170.189 170.189 174.084 -3.895 RESID 150 (S): CA 56.695 56.695 56.877 -0.181 RESID 150 (S): CB 61.935 61.935 63.490 -1.555 RESID 150 (S): H 7.793 7.793 7.596 0.197 N HA C CA CB H RESID 4 (K): 1.281 -0.557 -0.081 -1.500 -2.672 0.488 RESID 5 (K): 9.122 -0.080 -0.289 -1.067 -6.516 1.858 RESID 6 (T): 10.123 0.211 -3.701 -1.287 -3.358 -0.144 RESID 7 (L): 4.441 -0.075 -3.768 -3.329 -5.286 -0.449 RESID 8 (I): 3.692 0.133 -3.267 -3.220 -2.809 0.799 RESID 9 (L): -1.522 0.589 -1.882 -3.852 1.380 0.255 RESID 10 (Y): -8.706 0.166 -4.959 -0.692 -2.961 -1.505 RESID 11 (Y): -2.011 0.072 -4.539 -0.517 0.691 -0.642 RESID 12 (S): -5.353 0.322 -3.664 -3.208 -0.306 -0.516 RESID 13 (W): 6.767 0.806 -0.724 -1.328 -2.119 1.681 RESID 14 (S): 3.934 -0.518 -0.862 -5.141 -5.116 1.353 RESID 15 (G): 3.040 ----- ----- -0.929 ----- -0.728 RESID 16 (E): 6.896 -0.128 ----- -1.852 -2.334 3.181 RESID 17 (T): 7.390 -0.036 -2.882 -1.725 -4.016 2.733 RESID 18 (K): -2.170 -1.376 -4.120 -2.201 -2.123 -1.012 RESID 19 (K): -1.929 -0.146 ----- -2.628 -2.926 -0.714 RESID 20 (M): 3.839 0.185 -2.811 -3.333 -5.377 -0.543 RESID 21 (A): 2.548 -0.579 -2.288 -1.794 -2.567 0.912 RESID 22 (E): -1.840 -0.142 -2.108 -2.744 -2.635 0.103 RESID 23 (K): 3.991 -0.230 -0.523 -2.301 -2.815 0.084 RESID 24 (I): 5.507 -0.604 -2.755 -0.372 -3.497 1.232 RESID 25 (N): -1.078 -0.178 -4.330 -4.356 -0.533 -0.227 RESID 26 (S): -2.739 -0.146 -3.097 -2.891 -2.357 -0.914 RESID 27 (E): 2.068 -0.336 -2.238 -1.569 -3.955 -0.339 RESID 28 (I): -2.136 -0.157 -2.527 -2.619 -5.241 -0.084 RESID 29 (K): 2.122 -0.181 -1.629 -1.735 -3.595 -0.390 RESID 30 (D): -0.807 0.056 -2.743 -2.118 -3.560 0.248 RESID 31 (S): 1.258 0.037 -2.566 -2.620 -3.080 0.598 RESID 32 (E): 1.901 0.252 -3.245 -3.257 -1.816 -0.272 RESID 33 (L): 3.281 0.332 -2.917 -2.603 -0.504 0.057 RESID 34 (K): 4.142 -0.242 -4.915 -2.512 -2.834 0.282 RESID 35 (E): 2.371 -2.243 -2.832 -1.887 -3.385 -0.353 RESID 36 (V): 5.408 -0.476 -3.110 -1.211 -5.331 0.111 RESID 37 (K): 3.504 0.642 -1.613 -2.218 -1.570 -0.310 RESID 38 (V): -3.715 -0.110 -2.335 -2.937 -1.432 0.344 RESID 39 (S): 3.310 -0.180 -0.343 -2.389 -3.277 0.418 RESID 40 (E): 5.490 -0.156 -3.455 -0.648 -3.627 0.591 RESID 41 (G): 0.586 ----- -3.326 -3.751 ----- -0.128 RESID 42 (T): 3.392 -0.356 -2.587 0.016 -3.019 -0.210 RESID 43 (F): 2.555 0.276 -3.044 -2.765 -2.241 0.857 RESID 44 (D): 1.957 -0.190 ----- -2.166 -0.037 -0.870 RESID 45 (A): 2.546 -0.227 -1.807 -0.896 -2.237 -0.006 RESID 46 (D): 0.524 0.318 -1.979 -3.096 -1.129 1.557 RESID 47 (M): 12.530 -1.421 -1.622 0.777 -5.101 1.020 RESID 48 (Y): 5.229 -1.012 ----- 0.733 -5.171 -0.517 RESID 49 (K): 0.720 0.005 ----- -3.104 -3.087 0.117 RESID 50 (T): 7.774 -0.464 ----- -0.306 -2.239 -0.523 RESID 51 (S): -2.647 -0.203 ----- -2.041 -3.036 -1.061 RESID 52 (D): -2.386 -0.249 ----- -2.728 -3.355 -0.203 RESID 53 (I): 1.235 0.183 -2.763 -2.883 -1.149 0.460 RESID 54 (A): -0.029 0.335 -2.471 -2.844 -2.552 0.173 RESID 55 (L): -2.993 -0.081 -1.786 -2.596 -3.421 0.487 RESID 56 (D): 1.198 0.157 -1.762 -3.738 -2.518 -0.752 RESID 57 (Q): 4.657 -0.323 -0.509 -1.652 -4.899 0.018 RESID 58 (I): 2.108 -0.789 -0.860 0.477 -3.595 0.723 RESID 59 (Q): -3.325 -0.148 -3.300 -2.940 -2.811 -0.051 RESID 60 (G): 0.116 ----- -3.201 -2.358 ----- -0.701 RESID 61 (N): -1.263 -0.095 -3.930 -2.938 -2.620 -0.147 RESID 62 (K): 0.032 -0.226 -3.684 -3.420 -0.593 -0.647 RESID 63 (D): 0.142 -0.205 -0.935 -0.486 -3.307 0.168 RESID 64 (F): 3.494 -0.610 ----- 1.119 -3.016 0.654 RESID 65 (P): ----- -0.138 -2.367 -2.598 -2.983 ----- RESID 66 (E): -0.451 -0.223 -1.457 -2.928 -3.074 -0.464 RESID 67 (I): -2.693 0.391 -2.559 -2.702 -2.420 0.171 RESID 68 (Q): -0.745 0.062 -4.251 -1.836 -1.570 0.191 RESID 69 (L): 5.354 0.199 -4.193 -3.441 0.046 0.578 RESID 70 (D): 0.418 -0.253 -3.198 -2.235 -3.357 -0.121 RESID 71 (N): -0.566 -0.301 -2.792 -2.012 -3.685 -0.115 RESID 72 (I): 0.174 -0.116 -2.306 -2.506 -2.592 -0.520 RESID 73 (D): -1.722 0.286 -2.343 -5.755 -3.990 -0.041 RESID 74 (Y): -0.753 -0.729 -3.114 1.219 -3.328 -0.769 RESID 75 (N): -7.899 0.013 -2.708 -2.155 -2.763 -0.639 RESID 76 (N): 1.579 -0.226 -3.769 -2.047 -3.508 0.043 RESID 77 (Y): -2.622 -0.147 -3.851 -3.328 -1.540 0.111 RESID 78 (D): -1.083 -0.001 -2.612 -3.040 -2.103 0.169 RESID 79 (L): 4.775 -0.155 -3.532 -3.069 -4.006 0.090 RESID 80 (I): 1.891 0.231 -2.700 -2.641 -2.341 -0.130 RESID 81 (L): -2.092 0.465 -2.581 -4.960 -2.210 0.436 RESID 82 (I): -0.672 -0.259 -1.792 -2.485 -4.174 0.217 RESID 83 (G): 10.271 ----- ----- -2.181 ----- 1.640 RESID 84 (S): 2.179 0.243 ----- -4.262 -0.551 -0.444 RESID 85 (P): ----- 0.671 -0.879 -3.772 -2.087 ----- RESID 86 (V): -2.360 -0.444 -2.748 -1.830 -3.208 -0.888 RESID 87 (W): 5.497 -0.507 -3.020 -5.150 -5.220 1.222 RESID 88 (S): 5.866 0.260 -3.656 -5.154 -4.285 1.133 RESID 89 (G): 16.116 ----- ----- -3.519 ----- -2.268 RESID 90 (Y): 1.890 -0.598 ----- -1.493 -3.353 0.659 RESID 91 (P): ----- 0.204 -6.199 -3.446 -6.491 ----- RESID 92 (A): -3.099 -0.347 0.250 -2.099 -1.329 -1.236 RESID 93 (T): 2.993 ----- ----- ----- -3.138 -1.117 RESID 94 (P): ----- -0.668 -2.886 -1.015 -2.800 ----- RESID 95 (I): -6.060 -0.818 -3.216 -2.634 -5.748 0.116 RESID 96 (K): 0.705 -1.118 -3.818 -2.211 -2.987 -0.724 RESID 97 (T): 0.970 -0.264 -2.117 -1.602 -2.885 -1.726 RESID 98 (L): -0.124 -0.716 -2.694 -0.898 -3.123 0.116 RESID 99 (L): 0.164 -0.341 -1.010 -2.533 -1.726 -0.192 RESID 100 (D): 0.592 -0.249 -1.374 -2.316 -4.376 0.248 RESID 101 (Q): -0.746 0.091 -4.108 -3.658 -3.520 -0.244 RESID 102 (M): 1.853 -0.536 -4.452 -3.759 -0.453 -0.331 RESID 103 (K): -3.609 -0.187 -3.736 -2.309 -2.554 -1.197 RESID 104 (N): 0.218 -0.056 -2.380 -3.293 -3.414 0.513 RESID 105 (Y): -0.143 -0.004 ----- -2.620 -3.761 0.482 RESID 106 (R): 1.721 -0.195 ----- -1.262 -4.281 0.562 RESID 107 (G): ----- ----- ----- -2.167 ----- ----- RESID 108 (E): -4.226 0.062 -1.685 -2.544 -0.835 -0.742 RESID 109 (V): 0.441 0.074 -3.543 -3.449 -2.937 0.362 RESID 110 (A): -0.436 -0.468 -2.161 -2.608 -4.239 0.175 RESID 111 (S): -4.581 0.485 -3.070 -5.928 -1.014 -0.672 RESID 112 (F): 4.308 0.500 -5.282 -6.186 -0.967 -0.468 RESID 113 (F): 0.892 0.628 -0.776 -6.066 -2.347 -1.182 RESID 114 (T): -2.906 0.119 -3.590 -4.140 -2.801 -0.182 RESID 115 (S): -4.375 0.836 -3.145 -2.119 -1.529 0.658 RESID 116 (A): -0.034 0.387 -1.768 -3.124 -3.181 0.092 RESID 117 (G): -0.262 ----- -2.052 -1.466 ----- 0.771 RESID 118 (T): 1.313 0.157 -1.499 -2.507 -1.509 1.841 RESID 119 (N): -2.868 0.478 -2.452 -2.087 -3.357 0.259 RESID 120 (H): -1.555 -0.245 -2.201 -4.729 -3.629 -0.323 RESID 121 (K): 0.584 -0.030 -1.964 -1.722 -3.263 -0.128 RESID 122 (A): -0.316 -0.461 -4.751 -3.247 -2.100 0.237 RESID 123 (Y): 2.473 -1.161 -4.564 0.269 -2.660 -0.233 RESID 124 (V): 0.794 -0.488 -2.771 -1.255 -1.421 -0.071 RESID 125 (S): -0.998 -0.167 -1.801 -2.673 -3.658 -0.592 RESID 126 (H): -1.729 -0.289 -4.817 -3.821 -4.711 0.164 RESID 127 (F): -0.299 -1.043 -4.255 -0.627 -3.075 0.221 RESID 128 (N): -2.746 -0.150 -2.476 -2.348 -1.950 -0.002 RESID 129 (E): 0.698 0.308 -0.990 -2.254 -1.623 0.058 RESID 130 (W): 3.964 -0.140 -0.296 -1.131 -2.884 1.091 RESID 131 (A): 1.508 -0.475 -3.141 -3.440 -2.389 0.665 RESID 132 (D): -2.423 -0.517 -3.309 -0.086 -0.922 -1.637 RESID 133 (G): 7.655 ----- -1.959 -2.986 ----- 0.618 RESID 134 (L): 0.426 -0.198 -1.586 -2.616 -3.830 0.489 RESID 135 (N): 0.504 0.076 -3.716 -5.107 -5.512 -0.007 RESID 136 (V): 0.217 -0.179 -0.521 -3.327 -5.356 -0.673 RESID 137 (I): 0.492 -0.274 -1.702 -2.000 -2.572 0.173 RESID 138 (G): 0.605 ----- ----- -2.175 ----- -1.023 RESID 139 (V): -1.453 0.479 -2.302 -2.889 -0.617 -0.676 RESID 140 (A): -2.234 -0.674 -5.568 -2.649 -1.367 0.930 RESID 141 (R): -0.955 -1.364 -1.477 -3.701 -1.660 -1.063 RESID 142 (D): 8.014 -0.940 -5.909 -0.712 -6.890 1.660 RESID 143 (D): 0.155 -0.254 -1.677 -5.895 -3.986 -0.367 RESID 144 (S): 0.496 -0.424 -2.411 -1.065 -2.008 -0.435 RESID 145 (E): -0.050 0.131 ----- -3.390 -2.552 -0.168 RESID 146 (V): -1.579 -0.478 -2.700 -2.266 -2.353 -0.749 RESID 147 (D): -0.069 -0.291 -2.691 -2.748 -3.363 -0.213 RESID 148 (K): 1.748 -0.405 -1.408 -1.979 -2.536 -0.537 RESID 149 (W): -1.447 -0.408 -2.159 -1.566 -1.958 0.095 RESID 150 (S): -3.933 -0.450 -3.895 -0.181 -1.555 0.197 DATA CS_STAT_INFO N RMS: 3.790 ppm Count: 143 Average Difference: -0.946 +/- 3.683 ppm DATA CS_STAT_INFO HA RMS: 0.489 ppm Count: 138 Average Difference: 0.176 +/- 0.458 ppm DATA CS_STAT_INFO C RMS: 2.949 ppm Count: 127 Average Difference: 2.668 +/- 1.260 ppm DATA CS_STAT_INFO CA RMS: 2.814 ppm Count: 147 Average Difference: 2.444 +/- 1.399 ppm DATA CS_STAT_INFO CB RMS: 3.183 ppm Count: 139 Average Difference: 2.843 +/- 1.436 ppm DATA CS_STAT_INFO HN RMS: 0.797 ppm Count: 143 Average Difference: -0.021 +/- 0.800 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.638 125.638 128.473 -2.835 RESID 3 (A): HA 4.365 4.365 4.630 -0.265 RESID 3 (A): CA 49.298 49.298 52.298 -3.000 RESID 3 (A): CB 16.859 16.859 19.287 -2.428 RESID 3 (A): H 8.325 8.325 8.573 -0.248 RESID 4 (K): N 121.813 121.813 118.624 3.189 RESID 4 (K): HA 4.227 4.227 4.588 -0.361 RESID 4 (K): C 174.574 174.574 174.343 0.231 RESID 4 (K): CA 53.781 53.781 56.143 -2.362 RESID 4 (K): CB 31.490 31.490 32.765 -1.275 RESID 4 (K): H 8.486 8.486 7.624 0.862 RESID 5 (K): N 129.722 129.722 124.886 4.836 RESID 5 (K): HA 4.518 4.518 4.746 -0.228 RESID 5 (K): C 174.720 174.720 174.912 -0.192 RESID 5 (K): CA 54.722 54.722 55.183 -0.461 RESID 5 (K): CB 29.785 29.785 36.990 -7.205 RESID 5 (K): H 10.015 10.015 8.127 1.888 RESID 6 (T): N 126.254 126.254 116.733 9.521 RESID 6 (T): HA 5.654 5.654 5.281 0.373 RESID 6 (T): C 169.926 169.926 172.673 -2.747 RESID 6 (T): CA 60.598 60.598 62.061 -1.463 RESID 6 (T): CB 68.041 68.041 71.139 -3.098 RESID 6 (T): H 8.538 8.538 8.728 -0.190 RESID 7 (L): N 130.775 130.775 128.364 2.411 RESID 7 (L): HA 4.594 4.594 4.526 0.068 RESID 7 (L): C 170.404 170.404 173.882 -3.478 RESID 7 (L): CA 49.933 49.933 53.242 -3.309 RESID 7 (L): CB 40.728 40.728 44.976 -4.248 RESID 7 (L): H 8.575 8.575 8.482 0.093 RESID 8 (I): N 127.242 127.242 126.062 1.180 RESID 8 (I): HA 4.848 4.848 4.326 0.522 RESID 8 (I): C 170.936 170.936 174.532 -3.596 RESID 8 (I): CA 57.252 57.252 60.671 -3.419 RESID 8 (I): CB 36.935 36.935 38.398 -1.463 RESID 8 (I): H 9.217 9.217 8.016 1.201 RESID 9 (L): N 127.183 127.183 129.131 -1.948 RESID 9 (L): HA 5.694 5.694 4.747 0.947 RESID 9 (L): C 173.824 173.824 175.094 -1.270 RESID 9 (L): CA 49.839 49.839 53.743 -3.904 RESID 9 (L): CB 43.963 43.963 42.293 1.670 RESID 9 (L): H 9.248 9.248 8.798 0.450 RESID 10 (Y): N 113.330 113.330 122.284 -8.954 RESID 10 (Y): HA 5.514 5.514 5.198 0.316 RESID 10 (Y): C 167.898 167.898 175.900 -8.002 RESID 10 (Y): CA 52.875 52.875 54.880 -2.005 RESID 10 (Y): CB 38.436 38.436 40.349 -1.913 RESID 10 (Y): H 7.306 7.306 8.047 -0.741 RESID 11 (Y): N 121.297 121.297 123.893 -2.596 RESID 11 (Y): HA 4.762 4.762 4.921 -0.159 RESID 11 (Y): C 169.698 169.698 175.194 -5.496 RESID 11 (Y): CA 54.047 54.047 57.333 -3.286 RESID 11 (Y): CB 40.538 40.538 40.401 0.137 RESID 11 (Y): H 7.891 7.891 8.743 -0.852 RESID 12 (S): N 117.763 117.763 114.503 3.260 RESID 12 (S): HA 4.679 4.679 4.419 0.260 RESID 12 (S): C 170.075 170.075 172.587 -2.512 RESID 12 (S): CA 53.619 53.619 56.906 -3.287 RESID 12 (S): CB 62.847 62.847 64.691 -1.844 RESID 12 (S): H 7.557 7.557 7.386 0.171 RESID 13 (W): N 135.232 135.232 129.526 5.706 RESID 13 (W): HA 4.636 4.636 4.248 0.388 RESID 13 (W): C 175.708 175.708 176.042 -0.334 RESID 13 (W): CA 58.116 58.116 60.201 -2.085 RESID 13 (W): CB 27.635 27.635 30.023 -2.388 RESID 13 (W): H 9.755 9.755 8.097 1.658 RESID 14 (S): N 113.789 113.789 112.671 1.118 RESID 14 (S): HA 4.223 4.223 4.436 -0.213 RESID 14 (S): C 172.747 172.747 174.035 -1.288 RESID 14 (S): CA 53.828 53.828 57.665 -3.837 RESID 14 (S): CB 60.037 60.037 63.325 -3.288 RESID 14 (S): H 10.026 10.026 8.102 1.924 RESID 15 (G): N 110.489 110.489 110.809 -0.320 RESID 15 (G): CA 44.659 44.659 46.067 -1.408 RESID 15 (G): H 7.391 7.391 8.095 -0.704 RESID 16 (E): N 129.005 129.005 120.995 8.010 RESID 16 (E): HA 4.063 4.063 4.024 0.039 RESID 16 (E): CA 56.761 56.761 59.410 -2.649 RESID 16 (E): CB 26.412 26.412 29.466 -3.054 RESID 16 (E): H 11.550 11.550 8.638 2.912 RESID 17 (T): N 123.016 123.016 114.402 8.614 RESID 17 (T): HA 4.035 4.035 3.976 0.059 RESID 17 (T): C 173.360 173.360 176.433 -3.073 RESID 17 (T): CA 64.303 64.303 66.519 -2.216 RESID 17 (T): CB 63.999 63.999 68.234 -4.235 RESID 17 (T): H 11.293 11.293 8.312 2.981 RESID 18 (K): N 120.156 120.156 121.059 -0.903 RESID 18 (K): HA 2.856 2.856 4.036 -1.180 RESID 18 (K): C 173.901 173.901 178.522 -4.621 RESID 18 (K): CA 56.834 56.834 59.047 -2.213 RESID 18 (K): CB 29.481 29.481 31.897 -2.416 RESID 18 (K): H 6.940 6.940 8.098 -1.158 RESID 19 (K): N 117.237 117.237 118.913 -1.676 RESID 19 (K): HA 3.923 3.923 4.030 -0.107 RESID 19 (K): CA 56.324 56.324 59.082 -2.758 RESID 19 (K): CB 29.361 29.361 32.168 -2.807 RESID 19 (K): H 7.212 7.212 8.057 -0.845 RESID 20 (M): N 119.268 119.268 117.154 2.114 RESID 20 (M): HA 4.413 4.413 4.260 0.153 RESID 20 (M): C 173.625 173.625 177.446 -3.821 RESID 20 (M): CA 52.261 52.261 56.785 -4.524 RESID 20 (M): CB 26.680 26.680 32.238 -5.558 RESID 20 (M): H 7.600 7.600 7.713 -0.113 RESID 21 (A): N 123.669 123.669 121.781 1.888 RESID 21 (A): HA 3.482 3.482 3.932 -0.450 RESID 21 (A): C 176.628 176.628 179.608 -2.980 RESID 21 (A): CA 52.374 52.374 55.174 -2.800 RESID 21 (A): CB 16.495 16.495 17.875 -1.380 RESID 21 (A): H 8.738 8.738 7.808 0.930 RESID 22 (E): N 117.242 117.242 117.054 0.188 RESID 22 (E): HA 3.673 3.673 3.924 -0.251 RESID 22 (E): C 176.698 176.698 178.412 -1.714 RESID 22 (E): CA 56.540 56.540 59.191 -2.651 RESID 22 (E): CB 26.434 26.434 29.505 -3.071 RESID 22 (E): H 7.959 7.959 7.871 0.088 RESID 23 (K): N 123.302 123.302 120.052 3.250 RESID 23 (K): HA 3.821 3.821 4.099 -0.278 RESID 23 (K): C 177.389 177.389 179.459 -2.070 RESID 23 (K): CA 56.922 56.922 59.008 -2.086 RESID 23 (K): CB 29.514 29.514 32.334 -2.820 RESID 23 (K): H 7.703 7.703 7.286 0.417 RESID 24 (I): N 122.208 122.208 119.971 2.237 RESID 24 (I): HA 3.283 3.283 3.812 -0.529 RESID 24 (I): C 174.934 174.934 177.582 -2.648 RESID 24 (I): CA 63.292 63.292 65.182 -1.890 RESID 24 (I): CB 34.738 34.738 37.766 -3.028 RESID 24 (I): H 8.535 8.535 7.785 0.750 RESID 25 (N): N 118.640 118.640 116.989 1.651 RESID 25 (N): HA 4.227 4.227 4.346 -0.119 RESID 25 (N): C 173.530 173.530 176.905 -3.375 RESID 25 (N): CA 52.211 52.211 55.635 -3.424 RESID 25 (N): CB 38.104 38.104 38.729 -0.625 RESID 25 (N): H 8.317 8.317 8.411 -0.094 RESID 26 (S): N 111.990 111.990 114.338 -2.348 RESID 26 (S): HA 4.153 4.153 4.363 -0.210 RESID 26 (S): C 172.110 172.110 175.260 -3.150 RESID 26 (S): CA 57.905 57.905 60.468 -2.563 RESID 26 (S): CB 60.655 60.655 63.507 -2.852 RESID 26 (S): H 7.369 7.369 7.680 -0.311 RESID 27 (E): N 120.201 120.201 119.493 0.708 RESID 27 (E): HA 4.101 4.101 4.300 -0.199 RESID 27 (E): C 173.673 173.673 176.759 -3.086 RESID 27 (E): CA 54.235 54.235 57.061 -2.826 RESID 27 (E): CB 26.601 26.601 30.189 -3.588 RESID 27 (E): H 7.451 7.451 7.585 -0.134 RESID 28 (I): N 118.762 118.762 118.358 0.404 RESID 28 (I): HA 4.199 4.199 4.190 0.009 RESID 28 (I): C 172.487 172.487 176.912 -4.425 RESID 28 (I): CA 57.732 57.732 60.381 -2.649 RESID 28 (I): CB 35.738 35.738 39.170 -3.432 RESID 28 (I): H 7.255 7.255 7.281 -0.026 RESID 29 (K): N 130.563 130.563 122.571 7.992 RESID 29 (K): HA 4.002 4.002 4.132 -0.130 RESID 29 (K): C 174.386 174.386 177.218 -2.832 RESID 29 (K): CA 55.535 55.535 57.115 -1.580 RESID 29 (K): CB 29.586 29.586 33.205 -3.619 RESID 29 (K): H 8.564 8.564 8.760 -0.196 RESID 30 (D): N 119.357 119.357 120.320 -0.963 RESID 30 (D): HA 4.402 4.402 4.654 -0.252 RESID 30 (D): C 172.570 172.570 176.083 -3.513 RESID 30 (D): CA 53.436 53.436 54.054 -0.618 RESID 30 (D): CB 36.744 36.744 38.488 -1.744 RESID 30 (D): H 8.920 8.920 8.638 0.282 RESID 31 (S): N 114.019 114.019 114.718 -0.699 RESID 31 (S): HA 4.782 4.782 4.447 0.335 RESID 31 (S): C 171.150 171.150 174.509 -3.359 RESID 31 (S): CA 55.551 55.551 58.405 -2.854 RESID 31 (S): CB 62.259 62.259 65.155 -2.896 RESID 31 (S): H 8.006 8.006 8.094 -0.088 RESID 32 (E): N 121.455 121.455 119.142 2.313 RESID 32 (E): HA 4.740 4.740 4.540 0.200 RESID 32 (E): C 171.185 171.185 174.330 -3.145 RESID 32 (E): CA 52.081 52.081 54.761 -2.680 RESID 32 (E): CB 30.827 30.827 32.373 -1.546 RESID 32 (E): H 8.145 8.145 8.647 -0.502 RESID 33 (L): N 126.176 126.176 124.274 1.902 RESID 33 (L): HA 5.306 5.306 4.440 0.866 RESID 33 (L): C 173.365 173.365 174.931 -1.566 RESID 33 (L): CA 51.440 51.440 54.321 -2.881 RESID 33 (L): CB 43.635 43.635 43.253 0.382 RESID 33 (L): H 8.589 8.589 8.582 0.007 RESID 34 (K): N 127.200 127.200 125.717 1.483 RESID 34 (K): HA 4.596 4.596 4.662 -0.066 RESID 34 (K): C 169.622 169.622 175.292 -5.670 RESID 34 (K): CA 52.329 52.329 53.501 -1.172 RESID 34 (K): CB 34.200 34.200 36.040 -1.840 RESID 34 (K): H 9.380 9.380 8.756 0.624 RESID 35 (E): N 122.324 122.324 117.027 5.297 RESID 35 (E): HA 3.333 3.333 5.327 -1.994 RESID 35 (E): C 172.734 172.734 174.650 -1.916 RESID 35 (E): CA 52.612 52.612 54.912 -2.300 RESID 35 (E): CB 29.319 29.319 33.248 -3.929 RESID 35 (E): H 8.094 8.094 8.414 -0.320 RESID 36 (V): N 126.781 126.781 117.673 9.108 RESID 36 (V): HA 3.839 3.839 4.583 -0.744 RESID 36 (V): C 171.482 171.482 174.763 -3.281 RESID 36 (V): CA 59.405 59.405 60.394 -0.989 RESID 36 (V): CB 29.348 29.348 35.970 -6.622 RESID 36 (V): H 8.660 8.660 8.805 -0.145 RESID 37 (K): N 126.065 126.065 120.593 5.472 RESID 37 (K): HA 4.965 4.965 4.592 0.373 RESID 37 (K): C 173.187 173.187 174.369 -1.182 RESID 37 (K): CA 52.280 52.280 54.851 -2.571 RESID 37 (K): CB 32.921 32.921 34.857 -1.936 RESID 37 (K): H 7.809 7.809 8.283 -0.474 RESID 38 (V): N 111.020 111.020 115.829 -4.809 RESID 38 (V): HA 4.824 4.824 4.704 0.120 RESID 38 (V): C 173.604 173.604 175.944 -2.340 RESID 38 (V): CA 56.383 56.383 60.189 -3.806 RESID 38 (V): CB 32.376 32.376 32.842 -0.466 RESID 38 (V): H 8.305 8.305 7.884 0.421 RESID 39 (S): N 117.887 117.887 115.179 2.708 RESID 39 (S): HA 4.183 4.183 4.495 -0.312 RESID 39 (S): C 173.538 173.538 174.665 -1.127 RESID 39 (S): CA 56.279 56.279 57.972 -1.693 RESID 39 (S): CB 60.537 60.537 63.982 -3.445 RESID 39 (S): H 8.847 8.847 8.485 0.362 RESID 40 (E): N 126.316 126.316 120.710 5.606 RESID 40 (E): HA 4.154 4.154 4.362 -0.208 RESID 40 (E): C 174.586 174.586 177.071 -2.485 RESID 40 (E): CA 55.812 55.812 57.027 -1.215 RESID 40 (E): CB 26.720 26.720 29.914 -3.194 RESID 40 (E): H 9.049 9.049 8.423 0.626 RESID 41 (G): N 112.494 112.494 110.696 1.798 RESID 41 (G): C 171.994 171.994 175.386 -3.392 RESID 41 (G): CA 42.462 42.462 45.874 -3.412 RESID 41 (G): H 8.780 8.780 8.731 0.049 RESID 42 (T): N 118.631 118.631 114.684 3.947 RESID 42 (T): HA 3.582 3.582 3.723 -0.141 RESID 42 (T): C 171.225 171.225 173.888 -2.663 RESID 42 (T): CA 64.104 64.104 64.115 -0.011 RESID 42 (T): CB 65.914 65.914 68.940 -3.026 RESID 42 (T): H 7.737 7.737 7.868 -0.131 RESID 43 (F): N 116.279 116.279 117.779 -1.500 RESID 43 (F): HA 5.020 5.020 4.658 0.362 RESID 43 (F): C 170.141 170.141 173.857 -3.716 RESID 43 (F): CA 52.472 52.472 56.500 -4.028 RESID 43 (F): CB 37.385 37.385 41.149 -3.764 RESID 43 (F): H 8.114 8.114 7.723 0.391 RESID 44 (D): N 121.513 121.513 119.579 1.934 RESID 44 (D): HA 4.851 4.851 4.974 -0.123 RESID 44 (D): CA 50.212 50.212 52.610 -2.398 RESID 44 (D): CB 44.385 44.385 44.253 0.132 RESID 44 (D): H 7.774 7.774 8.512 -0.738 RESID 45 (A): N 125.663 125.663 122.517 3.146 RESID 45 (A): HA 4.211 4.211 4.705 -0.494 RESID 45 (A): C 175.139 175.139 176.131 -0.992 RESID 45 (A): CA 51.436 51.436 51.730 -0.294 RESID 45 (A): CB 16.232 16.232 19.427 -3.195 RESID 45 (A): H 8.324 8.324 8.131 0.193 RESID 46 (D): N 119.288 119.288 119.655 -0.367 RESID 46 (D): HA 4.825 4.825 4.633 0.192 RESID 46 (D): C 175.013 175.013 175.916 -0.903 RESID 46 (D): CA 51.161 51.161 53.498 -2.337 RESID 46 (D): CB 41.233 41.233 42.346 -1.113 RESID 46 (D): H 9.618 9.618 7.941 1.677 RESID 47 (M): N 127.347 127.347 117.435 9.912 RESID 47 (M): HA 3.456 3.456 4.536 -1.080 RESID 47 (M): C 173.605 173.605 175.244 -1.639 RESID 47 (M): CA 56.699 56.699 56.469 0.230 RESID 47 (M): CB 29.930 29.930 34.579 -4.649 RESID 47 (M): H 9.178 9.178 7.884 1.294 RESID 48 (Y): N 121.040 121.040 112.937 8.103 RESID 48 (Y): HA 3.872 3.872 4.973 -1.101 RESID 48 (Y): CA 58.712 58.712 56.651 2.061 RESID 48 (Y): CB 33.638 33.638 38.468 -4.830 RESID 48 (Y): H 7.881 7.881 8.015 -0.134 RESID 49 (K): N 121.754 121.754 121.113 0.641 RESID 49 (K): HA 4.105 4.105 4.039 0.066 RESID 49 (K): CA 56.385 56.385 60.827 -4.441 RESID 49 (K): CB 29.164 29.164 32.315 -3.151 RESID 49 (K): H 8.365 8.365 8.299 0.066 RESID 50 (T): N 117.557 117.557 110.565 6.992 RESID 50 (T): HA 3.586 3.586 4.231 -0.645 RESID 50 (T): CA 65.634 65.634 66.056 -0.422 RESID 50 (T): CB 65.904 65.904 68.134 -2.230 RESID 50 (T): H 8.007 8.007 8.378 -0.371 RESID 51 (S): N 115.110 115.110 119.661 -4.551 RESID 51 (S): HA 3.974 3.974 4.335 -0.361 RESID 51 (S): CA 59.042 59.042 61.661 -2.619 RESID 51 (S): CB 59.835 59.835 62.832 -2.997 RESID 51 (S): H 7.606 7.606 8.215 -0.609 RESID 52 (D): N 119.713 119.713 122.671 -2.958 RESID 52 (D): HA 4.308 4.308 4.491 -0.183 RESID 52 (D): CA 54.526 54.526 57.263 -2.737 RESID 52 (D): CB 37.688 37.688 40.972 -3.284 RESID 52 (D): H 7.552 7.552 7.940 -0.388 RESID 53 (I): N 121.982 121.982 120.127 1.855 RESID 53 (I): HA 3.722 3.722 3.541 0.181 RESID 53 (I): C 175.325 175.325 177.846 -2.521 RESID 53 (I): CA 62.544 62.544 65.757 -3.213 RESID 53 (I): CB 36.699 36.699 38.102 -1.403 RESID 53 (I): H 7.815 7.815 8.004 -0.189 RESID 54 (A): N 121.552 121.552 118.906 2.646 RESID 54 (A): HA 4.317 4.317 4.090 0.227 RESID 54 (A): C 177.475 177.475 178.297 -0.822 RESID 54 (A): CA 52.022 52.022 53.931 -1.909 RESID 54 (A): CB 15.984 15.984 18.517 -2.533 RESID 54 (A): H 8.332 8.332 7.470 0.862 RESID 55 (L): N 117.176 117.176 118.991 -1.815 RESID 55 (L): HA 3.934 3.934 4.066 -0.132 RESID 55 (L): C 176.532 176.532 178.223 -1.691 RESID 55 (L): CA 55.331 55.331 56.694 -1.363 RESID 55 (L): CB 38.428 38.428 42.285 -3.857 RESID 55 (L): H 8.195 8.195 7.175 1.020 RESID 56 (D): N 120.056 120.056 119.500 0.556 RESID 56 (D): HA 4.467 4.467 4.298 0.169 RESID 56 (D): C 176.585 176.585 178.555 -1.970 RESID 56 (D): CA 54.550 54.550 57.582 -3.032 RESID 56 (D): CB 38.305 38.305 40.732 -2.427 RESID 56 (D): H 7.806 7.806 8.054 -0.248 RESID 57 (Q): N 120.020 120.020 115.828 4.192 RESID 57 (Q): HA 4.123 4.123 4.380 -0.257 RESID 57 (Q): C 175.689 175.689 177.507 -1.818 RESID 57 (Q): CA 54.405 54.405 57.491 -3.086 RESID 57 (Q): CB 23.769 23.769 28.965 -5.197 RESID 57 (Q): H 7.661 7.661 7.538 0.123 RESID 58 (I): N 120.644 120.644 119.398 1.246 RESID 58 (I): HA 3.576 3.576 4.280 -0.704 RESID 58 (I): C 176.237 176.237 177.430 -1.193 RESID 58 (I): CA 62.506 62.506 63.294 -0.788 RESID 58 (I): CB 36.029 36.029 38.702 -2.673 RESID 58 (I): H 8.228 8.228 7.581 0.647 RESID 59 (Q): N 115.498 115.498 118.581 -3.083 RESID 59 (Q): HA 4.142 4.142 4.232 -0.090 RESID 59 (Q): C 173.781 173.781 176.858 -3.077 RESID 59 (Q): CA 53.982 53.982 57.215 -3.233 RESID 59 (Q): CB 26.611 26.611 28.707 -2.096 RESID 59 (Q): H 8.331 8.331 8.169 0.162 RESID 60 (G): N 106.623 106.623 106.139 0.484 RESID 60 (G): C 172.068 172.068 175.294 -3.226 RESID 60 (G): CA 42.873 42.873 45.511 -2.638 RESID 60 (G): H 7.611 7.611 8.402 -0.791 RESID 61 (N): N 117.691 117.691 118.446 -0.755 RESID 61 (N): HA 4.544 4.544 4.683 -0.139 RESID 61 (N): C 171.946 171.946 175.873 -3.927 RESID 61 (N): CA 51.569 51.569 54.236 -2.667 RESID 61 (N): CB 36.360 36.360 39.009 -2.649 RESID 61 (N): H 8.151 8.151 8.192 -0.041 RESID 62 (K): N 118.289 118.289 119.151 -0.862 RESID 62 (K): HA 4.328 4.328 4.635 -0.307 RESID 62 (K): C 171.773 171.773 175.513 -3.740 RESID 62 (K): CA 51.296 51.296 54.506 -3.210 RESID 62 (K): CB 34.683 34.683 35.157 -0.474 RESID 62 (K): H 7.242 7.242 7.608 -0.366 RESID 63 (D): N 119.888 119.888 120.460 -0.572 RESID 63 (D): HA 4.416 4.416 4.492 -0.076 RESID 63 (D): C 174.476 174.476 175.335 -0.859 RESID 63 (D): CA 51.461 51.461 54.133 -2.672 RESID 63 (D): CB 38.515 38.515 41.161 -2.646 RESID 63 (D): H 8.230 8.230 8.326 -0.096 RESID 64 (F): N 119.789 119.789 113.911 5.878 RESID 64 (F): HA 3.816 3.816 4.964 -1.148 RESID 64 (F): CA 56.250 56.250 54.834 1.415 RESID 64 (F): CB 35.034 35.034 39.086 -4.052 RESID 64 (F): H 8.428 8.428 7.372 1.056 RESID 65 (P): HA 4.313 4.313 4.461 -0.148 RESID 65 (P): C 173.975 173.975 175.559 -1.584 RESID 65 (P): CA 60.056 60.056 62.289 -2.233 RESID 65 (P): CB 29.520 29.520 33.008 -3.488 RESID 66 (E): N 121.326 121.326 117.617 3.709 RESID 66 (E): HA 4.233 4.233 4.643 -0.410 RESID 66 (E): C 173.978 173.978 176.581 -2.603 RESID 66 (E): CA 53.531 53.531 55.188 -1.657 RESID 66 (E): CB 27.700 27.700 32.252 -4.552 RESID 66 (E): H 8.225 8.225 8.300 -0.075 RESID 67 (I): N 113.897 113.897 114.187 -0.290 RESID 67 (I): HA 5.169 5.169 4.827 0.342 RESID 67 (I): C 172.791 172.791 175.739 -2.948 RESID 67 (I): CA 56.275 56.275 59.010 -2.735 RESID 67 (I): CB 39.016 39.016 41.835 -2.819 RESID 67 (I): H 8.366 8.366 8.190 0.176 RESID 68 (Q): N 121.654 121.654 119.426 2.228 RESID 68 (Q): HA 4.519 4.519 4.452 0.067 RESID 68 (Q): C 171.562 171.562 175.140 -3.578 RESID 68 (Q): CA 52.313 52.313 54.698 -2.385 RESID 68 (Q): CB 26.785 26.785 29.088 -2.303 RESID 68 (Q): H 8.763 8.763 8.445 0.318 RESID 69 (L): N 125.289 125.289 121.604 3.685 RESID 69 (L): HA 4.519 4.519 4.474 0.045 RESID 69 (L): C 172.567 172.567 176.822 -4.255 RESID 69 (L): CA 51.797 51.797 54.866 -3.069 RESID 69 (L): CB 42.742 42.742 42.759 -0.017 RESID 69 (L): H 7.996 7.996 7.662 0.334 RESID 70 (D): N 123.170 123.170 123.891 -0.721 RESID 70 (D): HA 4.406 4.406 4.648 -0.242 RESID 70 (D): C 171.978 171.978 175.688 -3.710 RESID 70 (D): CA 51.682 51.682 53.972 -2.290 RESID 70 (D): CB 38.729 38.729 41.812 -3.083 RESID 70 (D): H 8.278 8.278 8.314 -0.036 RESID 71 (N): N 117.524 117.524 118.545 -1.021 RESID 71 (N): HA 4.327 4.327 4.588 -0.261 RESID 71 (N): C 171.825 171.825 173.999 -2.174 RESID 71 (N): CA 51.657 51.657 54.208 -2.551 RESID 71 (N): CB 35.230 35.230 38.883 -3.653 RESID 71 (N): H 8.372 8.372 8.562 -0.190 RESID 72 (I): N 124.515 124.515 122.989 1.526 RESID 72 (I): HA 3.929 3.929 4.286 -0.357 RESID 72 (I): C 171.607 171.607 173.808 -2.201 RESID 72 (I): CA 57.289 57.289 59.865 -2.576 RESID 72 (I): CB 38.760 38.760 41.235 -2.475 RESID 72 (I): H 7.653 7.653 8.055 -0.402 RESID 73 (D): N 125.182 125.182 123.204 1.978 RESID 73 (D): HA 4.628 4.628 4.604 0.024 RESID 73 (D): C 173.980 173.980 174.863 -0.883 RESID 73 (D): CA 49.214 49.214 53.337 -4.123 RESID 73 (D): CB 36.902 36.902 41.830 -4.928 RESID 73 (D): H 8.382 8.382 8.531 -0.149 RESID 74 (Y): N 123.092 123.092 124.996 -1.904 RESID 74 (Y): HA 3.865 3.865 4.914 -1.049 RESID 74 (Y): C 173.582 173.582 174.218 -0.636 RESID 74 (Y): CA 59.486 59.486 57.233 2.253 RESID 74 (Y): CB 34.808 34.808 37.349 -2.542 RESID 74 (Y): H 7.348 7.348 8.545 -1.197 RESID 75 (N): N 109.447 109.447 122.036 -12.589 RESID 75 (N): HA 4.925 4.925 4.827 0.098 RESID 75 (N): C 172.570 172.570 175.272 -2.702 RESID 75 (N): CA 52.618 52.618 54.529 -1.911 RESID 75 (N): CB 35.534 35.534 40.385 -4.851 RESID 75 (N): H 8.040 8.040 7.984 0.056 RESID 76 (N): N 117.411 117.411 119.889 -2.478 RESID 76 (N): HA 4.454 4.454 4.452 0.002 RESID 76 (N): C 171.155 171.155 175.012 -3.857 RESID 76 (N): CA 50.934 50.934 54.093 -3.159 RESID 76 (N): CB 35.658 35.658 38.773 -3.115 RESID 76 (N): H 7.750 7.750 7.901 -0.151 RESID 77 (Y): N 116.878 116.878 116.771 0.107 RESID 77 (Y): HA 4.354 4.354 4.466 -0.112 RESID 77 (Y): C 172.224 172.224 175.410 -3.186 RESID 77 (Y): CA 55.240 55.240 58.118 -2.878 RESID 77 (Y): CB 37.113 37.113 39.514 -2.401 RESID 77 (Y): H 7.789 7.789 7.340 0.449 RESID 78 (D): N 121.352 121.352 119.669 1.683 RESID 78 (D): HA 4.797 4.797 4.825 -0.028 RESID 78 (D): C 172.623 172.623 175.177 -2.554 RESID 78 (D): CA 53.190 53.190 54.627 -1.437 RESID 78 (D): CB 41.035 41.035 43.873 -2.838 RESID 78 (D): H 9.036 9.036 8.800 0.236 RESID 79 (L): N 123.073 123.073 119.383 3.690 RESID 79 (L): HA 5.108 5.108 5.420 -0.312 RESID 79 (L): C 170.730 170.730 174.385 -3.655 RESID 79 (L): CA 51.257 51.257 54.044 -2.787 RESID 79 (L): CB 42.284 42.284 46.023 -3.739 RESID 79 (L): H 7.877 7.877 7.953 -0.076 RESID 80 (I): N 126.348 126.348 124.162 2.186 RESID 80 (I): HA 5.069 5.069 5.057 0.012 RESID 80 (I): C 171.584 171.584 174.190 -2.606 RESID 80 (I): CA 57.415 57.415 59.967 -2.552 RESID 80 (I): CB 37.998 37.998 41.522 -3.524 RESID 80 (I): H 8.704 8.704 8.430 0.274 RESID 81 (L): N 126.303 126.303 127.269 -0.966 RESID 81 (L): HA 5.123 5.123 5.457 -0.334 RESID 81 (L): C 172.779 172.779 175.501 -2.722 RESID 81 (L): CA 49.509 49.509 53.747 -4.238 RESID 81 (L): CB 41.715 41.715 45.082 -3.367 RESID 81 (L): H 9.202 9.202 8.592 0.610 RESID 82 (I): N 120.931 120.931 122.356 -1.425 RESID 82 (I): HA 4.847 4.847 5.163 -0.316 RESID 82 (I): C 172.796 172.796 174.719 -1.923 RESID 82 (I): CA 56.881 56.881 60.157 -3.276 RESID 82 (I): CB 37.797 37.797 41.783 -3.986 RESID 82 (I): H 8.846 8.846 8.700 0.146 RESID 83 (G): N 120.905 120.905 113.537 7.368 RESID 83 (G): CA 40.557 40.557 42.913 -2.356 RESID 83 (G): H 9.558 9.558 8.086 1.472 RESID 84 (S): N 116.601 116.601 115.901 0.700 RESID 84 (S): HA 5.476 5.476 5.191 0.285 RESID 84 (S): CA 51.324 51.324 55.600 -4.276 RESID 84 (S): CB 64.271 64.271 64.433 -0.162 RESID 84 (S): H 7.533 7.533 7.758 -0.225 RESID 85 (P): HA 5.163 5.163 4.553 0.610 RESID 85 (P): C 175.590 175.590 176.306 -0.716 RESID 85 (P): CA 58.883 58.883 62.752 -3.869 RESID 85 (P): CB 30.474 30.474 32.660 -2.186 RESID 86 (V): N 116.295 116.295 117.207 -0.912 RESID 86 (V): HA 3.821 3.821 4.408 -0.587 RESID 86 (V): C 172.692 172.692 175.913 -3.221 RESID 86 (V): CA 59.812 59.812 61.520 -1.708 RESID 86 (V): CB 30.083 30.083 33.755 -3.671 RESID 86 (V): H 7.246 7.246 7.878 -0.632 RESID 87 (W): N 131.042 131.042 128.268 2.774 RESID 87 (W): HA 4.311 4.311 4.645 -0.334 RESID 87 (W): C 173.323 173.323 177.868 -4.545 RESID 87 (W): CA 50.887 50.887 57.145 -6.258 RESID 87 (W): CB 27.310 27.310 30.910 -3.600 RESID 87 (W): H 9.555 9.555 9.019 0.536 RESID 88 (S): N 122.660 122.660 115.709 6.951 RESID 88 (S): HA 4.582 4.582 4.165 0.417 RESID 88 (S): C 172.096 172.096 174.067 -1.971 RESID 88 (S): CA 55.391 55.391 59.660 -4.269 RESID 88 (S): CB 57.813 57.813 62.497 -4.684 RESID 88 (S): H 10.257 10.257 8.872 1.385 RESID 89 (G): N 128.381 128.381 106.423 21.958 RESID 89 (G): CA 42.629 42.629 44.955 -2.326 RESID 89 (G): H 6.372 6.372 7.769 -1.397 RESID 90 (Y): N 120.345 120.345 116.641 3.704 RESID 90 (Y): HA 4.189 4.189 4.906 -0.717 RESID 90 (Y): CA 53.549 53.549 52.673 0.875 RESID 90 (Y): CB 37.195 37.195 37.089 0.106 RESID 90 (Y): H 8.113 8.113 6.886 1.227 RESID 91 (P): HA 4.834 4.834 4.718 0.116 RESID 91 (P): C 170.911 170.911 177.395 -6.484 RESID 91 (P): CA 58.835 58.835 62.533 -3.698 RESID 91 (P): CB 26.070 26.070 32.374 -6.304 RESID 92 (A): N 120.629 120.629 125.252 -4.623 RESID 92 (A): HA 3.619 3.619 3.586 0.033 RESID 92 (A): C 176.782 176.782 176.782 0.000 RESID 92 (A): CA 49.417 49.417 50.702 -1.285 RESID 92 (A): CB 15.516 15.516 17.043 -1.527 RESID 92 (A): H 7.554 7.554 8.741 -1.187 RESID 93 (T): N 112.558 112.558 109.837 2.721 RESID 93 (T): CB 64.173 64.173 67.435 -3.262 RESID 93 (T): H 6.730 6.730 7.711 -0.981 RESID 94 (P): HA 3.859 3.859 4.561 -0.702 RESID 94 (P): C 173.309 173.309 176.708 -3.399 RESID 94 (P): CA 63.063 63.063 64.017 -0.954 RESID 94 (P): CB 29.279 29.279 32.370 -3.091 RESID 95 (I): N 111.014 111.014 117.078 -6.064 RESID 95 (I): HA 3.605 3.605 4.367 -0.762 RESID 95 (I): C 174.302 174.302 177.301 -2.999 RESID 95 (I): CA 57.181 57.181 60.044 -2.862 RESID 95 (I): CB 31.783 31.783 37.662 -5.879 RESID 95 (I): H 7.995 7.995 8.045 -0.050 RESID 96 (K): N 123.208 123.208 122.705 0.503 RESID 96 (K): HA 3.092 3.092 4.033 -0.941 RESID 96 (K): C 174.451 174.451 178.576 -4.125 RESID 96 (K): CA 57.041 57.041 59.723 -2.682 RESID 96 (K): CB 28.747 28.747 31.801 -3.054 RESID 96 (K): H 6.928 6.928 8.171 -1.243 RESID 97 (T): N 113.320 113.320 114.756 -1.436 RESID 97 (T): HA 3.436 3.436 4.083 -0.647 RESID 97 (T): C 173.221 173.221 176.234 -3.013 RESID 97 (T): CA 62.710 62.710 66.057 -3.347 RESID 97 (T): CB 65.562 65.562 68.852 -3.290 RESID 97 (T): H 6.325 6.325 8.373 -2.048 RESID 98 (L): N 120.963 120.963 121.690 -0.727 RESID 98 (L): HA 3.625 3.625 4.241 -0.616 RESID 98 (L): C 174.713 174.713 178.246 -3.533 RESID 98 (L): CA 55.514 55.514 56.714 -1.200 RESID 98 (L): CB 39.728 39.728 41.848 -2.120 RESID 98 (L): H 7.536 7.536 7.473 0.063 RESID 99 (L): N 118.859 118.859 120.724 -1.865 RESID 99 (L): HA 3.672 3.672 3.797 -0.125 RESID 99 (L): C 177.458 177.458 179.299 -1.841 RESID 99 (L): CA 55.145 55.145 58.315 -3.170 RESID 99 (L): CB 38.857 38.857 41.536 -2.679 RESID 99 (L): H 8.179 8.179 8.600 -0.421 RESID 100 (D): N 118.703 118.703 118.486 0.217 RESID 100 (D): HA 4.221 4.221 4.359 -0.138 RESID 100 (D): C 176.472 176.472 177.831 -1.359 RESID 100 (D): CA 54.307 54.307 57.424 -3.117 RESID 100 (D): CB 37.358 37.358 41.034 -3.676 RESID 100 (D): H 7.867 7.867 8.054 -0.187 RESID 101 (Q): N 117.829 117.829 115.181 2.648 RESID 101 (Q): HA 4.200 4.200 4.492 -0.292 RESID 101 (Q): C 174.508 174.508 176.814 -2.306 RESID 101 (Q): CA 54.688 54.688 56.577 -1.889 RESID 101 (Q): CB 25.597 25.597 28.784 -3.187 RESID 101 (Q): H 7.597 7.597 7.464 0.133 RESID 102 (M): N 118.406 118.406 118.708 -0.302 RESID 102 (M): HA 3.864 3.864 4.788 -0.924 RESID 102 (M): C 172.820 172.820 176.537 -3.717 RESID 102 (M): CA 53.298 53.298 55.547 -2.249 RESID 102 (M): CB 31.207 31.207 33.298 -2.091 RESID 102 (M): H 7.434 7.434 7.582 -0.148 RESID 103 (K): N 115.889 115.889 119.798 -3.909 RESID 103 (K): HA 3.919 3.919 4.132 -0.213 RESID 103 (K): C 173.938 173.938 177.675 -3.737 RESID 103 (K): CA 56.437 56.437 58.643 -2.206 RESID 103 (K): CB 29.263 29.263 31.917 -2.654 RESID 103 (K): H 6.881 6.881 8.094 -1.213 RESID 104 (N): N 114.951 114.951 115.545 -0.594 RESID 104 (N): HA 4.731 4.731 4.854 -0.123 RESID 104 (N): C 172.617 172.617 175.650 -3.033 RESID 104 (N): CA 50.266 50.266 53.331 -3.066 RESID 104 (N): CB 35.783 35.783 39.120 -3.337 RESID 104 (N): H 8.493 8.493 8.406 0.087 RESID 105 (Y): N 122.680 122.680 120.265 2.415 RESID 105 (Y): HA 4.562 4.562 4.464 0.098 RESID 105 (Y): CA 55.433 55.433 57.361 -1.927 RESID 105 (Y): CB 35.832 35.832 39.001 -3.169 RESID 105 (Y): H 8.217 8.217 8.036 0.181 RESID 106 (R): N 128.872 128.872 121.648 7.224 RESID 106 (R): HA 4.265 4.265 4.152 0.113 RESID 106 (R): CA 52.982 52.982 55.177 -2.195 RESID 106 (R): CB 28.130 28.130 31.972 -3.842 RESID 106 (R): H 8.801 8.801 8.851 -0.050 RESID 107 (G): CA 42.401 42.401 45.386 -2.985 RESID 108 (E): N 117.000 117.000 119.546 -2.546 RESID 108 (E): HA 4.626 4.626 4.844 -0.218 RESID 108 (E): C 174.125 174.125 175.650 -1.525 RESID 108 (E): CA 53.788 53.788 55.351 -1.563 RESID 108 (E): CB 30.440 30.440 32.615 -2.175 RESID 108 (E): H 7.514 7.514 8.077 -0.563 RESID 109 (V): N 123.398 123.398 122.087 1.311 RESID 109 (V): HA 5.337 5.337 4.908 0.429 RESID 109 (V): C 170.606 170.606 174.703 -4.097 RESID 109 (V): CA 57.280 57.280 61.147 -3.866 RESID 109 (V): CB 32.657 32.657 32.426 0.231 RESID 109 (V): H 8.942 8.942 8.708 0.234 RESID 110 (A): N 127.905 127.905 128.654 -0.749 RESID 110 (A): HA 4.627 4.627 4.536 0.091 RESID 110 (A): C 173.195 173.195 175.665 -2.470 RESID 110 (A): CA 47.346 47.346 50.670 -3.324 RESID 110 (A): CB 18.325 18.325 20.388 -2.063 RESID 110 (A): H 8.776 8.776 7.988 0.788 RESID 111 (S): N 110.523 110.523 114.262 -3.739 RESID 111 (S): HA 5.562 5.562 5.333 0.229 RESID 111 (S): C 170.719 170.719 172.768 -2.049 RESID 111 (S): CA 51.314 51.314 56.807 -5.493 RESID 111 (S): CB 61.907 61.907 65.643 -3.736 RESID 111 (S): H 7.480 7.480 8.087 -0.607 RESID 112 (F): N 125.567 125.567 119.803 5.764 RESID 112 (F): HA 6.356 6.356 5.715 0.641 RESID 112 (F): C 169.536 169.536 174.329 -4.793 RESID 112 (F): CA 50.371 50.371 56.439 -6.068 RESID 112 (F): CB 39.788 39.788 42.905 -3.117 RESID 112 (F): H 7.848 7.848 8.794 -0.946 RESID 113 (F): N 115.065 115.065 118.184 -3.119 RESID 113 (F): HA 6.104 6.104 5.556 0.548 RESID 113 (F): C 173.006 173.006 174.456 -1.450 RESID 113 (F): CA 50.262 50.262 56.430 -6.168 RESID 113 (F): CB 38.749 38.749 43.844 -5.095 RESID 113 (F): H 7.361 7.361 8.530 -1.169 RESID 114 (T): N 108.014 108.014 111.831 -3.817 RESID 114 (T): HA 4.999 4.999 4.668 0.331 RESID 114 (T): C 169.874 169.874 172.776 -2.902 RESID 114 (T): CA 56.500 56.500 61.224 -4.724 RESID 114 (T): CB 68.809 68.809 71.707 -2.897 RESID 114 (T): H 7.867 7.867 8.543 -0.676 RESID 115 (S): N 115.049 115.049 117.700 -2.651 RESID 115 (S): HA 5.613 5.613 4.481 1.132 RESID 115 (S): C 171.247 171.247 174.394 -3.147 RESID 115 (S): CA 54.830 54.830 57.629 -2.799 RESID 115 (S): CB 63.992 63.992 65.338 -1.346 RESID 115 (S): H 8.970 8.970 8.255 0.715 RESID 116 (A): N 122.671 122.671 124.188 -1.517 RESID 116 (A): HA 4.985 4.985 4.544 0.441 RESID 116 (A): C 176.180 176.180 177.687 -1.507 RESID 116 (A): CA 49.200 49.200 52.044 -2.844 RESID 116 (A): CB 15.995 15.995 18.157 -2.162 RESID 116 (A): H 8.963 8.963 8.668 0.295 RESID 117 (G): N 107.387 107.387 107.169 0.218 RESID 117 (G): C 172.528 172.528 174.646 -2.118 RESID 117 (G): CA 43.732 43.732 44.904 -1.172 RESID 117 (G): H 9.340 9.340 7.956 1.384 RESID 118 (T): N 113.481 113.481 110.126 3.355 RESID 118 (T): HA 4.651 4.651 4.425 0.226 RESID 118 (T): C 172.067 172.067 174.902 -2.835 RESID 118 (T): CA 57.357 57.357 61.071 -3.714 RESID 118 (T): CB 69.475 69.475 69.939 -0.464 RESID 118 (T): H 9.373 9.373 7.439 1.934 RESID 119 (N): N 113.202 113.202 117.830 -4.628 RESID 119 (N): HA 4.618 4.618 4.399 0.219 RESID 119 (N): C 173.114 173.114 175.637 -2.523 RESID 119 (N): CA 51.684 51.684 54.439 -2.755 RESID 119 (N): CB 33.730 33.730 37.290 -3.560 RESID 119 (N): H 8.908 8.908 8.935 -0.027 RESID 120 (H): N 117.315 117.315 115.340 1.975 RESID 120 (H): HA 3.786 3.786 4.505 -0.719 RESID 120 (H): C 174.381 174.381 174.868 -0.487 RESID 120 (H): CA 54.516 54.516 57.908 -3.392 RESID 120 (H): CB 26.504 26.504 29.694 -3.190 RESID 120 (H): H 8.074 8.074 8.805 -0.731 RESID 121 (K): N 118.678 118.678 119.111 -0.433 RESID 121 (K): HA 3.834 3.834 4.086 -0.252 RESID 121 (K): C 176.564 176.564 177.766 -1.202 RESID 121 (K): CA 57.295 57.295 57.012 0.283 RESID 121 (K): CB 28.942 28.942 32.281 -3.339 RESID 121 (K): H 8.336 8.336 7.770 0.566 RESID 122 (A): N 122.146 122.146 123.830 -1.684 RESID 122 (A): HA 3.695 3.695 4.019 -0.324 RESID 122 (A): C 175.163 175.163 179.411 -4.248 RESID 122 (A): CA 51.692 51.692 55.019 -3.327 RESID 122 (A): CB 15.718 15.718 18.310 -2.592 RESID 122 (A): H 7.584 7.584 8.297 -0.713 RESID 123 (Y): N 119.730 119.730 117.601 2.129 RESID 123 (Y): HA 3.153 3.153 3.975 -0.822 RESID 123 (Y): C 174.340 174.340 177.546 -3.206 RESID 123 (Y): CA 60.398 60.398 60.849 -0.451 RESID 123 (Y): CB 34.663 34.663 37.300 -2.637 RESID 123 (Y): H 7.317 7.317 8.311 -0.994 RESID 124 (V): N 118.649 118.649 119.113 -0.464 RESID 124 (V): HA 3.202 3.202 3.034 0.168 RESID 124 (V): C 175.603 175.603 178.166 -2.563 RESID 124 (V): CA 64.680 64.680 65.393 -0.713 RESID 124 (V): CB 29.289 29.289 30.191 -0.902 RESID 124 (V): H 7.799 7.799 7.289 0.510 RESID 125 (S): N 114.475 114.475 114.906 -0.431 RESID 125 (S): HA 4.032 4.032 4.091 -0.059 RESID 125 (S): C 174.849 174.849 176.464 -1.615 RESID 125 (S): CA 59.002 59.002 61.706 -2.704 RESID 125 (S): CB 59.613 59.613 63.320 -3.707 RESID 125 (S): H 7.766 7.766 7.738 0.028 RESID 126 (H): N 119.326 119.326 121.434 -2.108 RESID 126 (H): HA 4.127 4.127 4.571 -0.444 RESID 126 (H): C 172.865 172.865 177.284 -4.419 RESID 126 (H): CA 55.706 55.706 59.090 -3.384 RESID 126 (H): CB 25.993 25.993 30.282 -4.289 RESID 126 (H): H 8.569 8.569 8.451 0.118 RESID 127 (F): N 121.044 121.044 121.598 -0.554 RESID 127 (F): HA 3.174 3.174 4.399 -1.225 RESID 127 (F): C 173.378 173.378 176.878 -3.500 RESID 127 (F): CA 60.867 60.867 60.680 0.187 RESID 127 (F): CB 36.054 36.054 39.570 -3.516 RESID 127 (F): H 9.139 9.139 8.141 0.998 RESID 128 (N): N 114.893 114.893 119.031 -4.138 RESID 128 (N): HA 4.040 4.040 3.937 0.103 RESID 128 (N): C 175.230 175.230 177.249 -2.019 RESID 128 (N): CA 54.300 54.300 56.950 -2.650 RESID 128 (N): CB 36.171 36.171 38.222 -2.051 RESID 128 (N): H 7.774 7.774 8.013 -0.239 RESID 129 (E): N 119.804 119.804 118.962 0.842 RESID 129 (E): HA 4.040 4.040 3.850 0.190 RESID 129 (E): C 177.052 177.052 178.088 -1.036 RESID 129 (E): CA 56.730 56.730 58.890 -2.160 RESID 129 (E): CB 27.196 27.196 29.345 -2.149 RESID 129 (E): H 7.577 7.577 8.243 -0.666 RESID 130 (W): N 120.979 120.979 116.157 4.822 RESID 130 (W): HA 4.457 4.457 4.536 -0.079 RESID 130 (W): C 174.329 174.329 175.361 -1.032 RESID 130 (W): CA 54.688 54.688 57.410 -2.722 RESID 130 (W): CB 26.991 26.991 29.800 -2.809 RESID 130 (W): H 8.225 8.225 7.590 0.635 RESID 131 (A): N 120.450 120.450 119.884 0.566 RESID 131 (A): HA 3.936 3.936 4.329 -0.393 RESID 131 (A): C 172.487 172.487 175.588 -3.101 RESID 131 (A): CA 48.434 48.434 51.033 -2.599 RESID 131 (A): CB 16.288 16.288 20.018 -3.730 RESID 131 (A): H 8.081 8.081 7.210 0.871 RESID 132 (D): N 117.813 117.813 119.578 -1.765 RESID 132 (D): HA 4.208 4.208 4.290 -0.082 RESID 132 (D): C 173.804 173.804 176.804 -3.000 RESID 132 (D): CA 54.181 54.181 55.486 -1.305 RESID 132 (D): CB 39.321 39.321 40.900 -1.579 RESID 132 (D): H 6.772 6.772 7.666 -0.894 RESID 133 (G): N 115.052 115.052 112.478 2.574 RESID 133 (G): C 172.078 172.078 173.495 -1.417 RESID 133 (G): CA 42.420 42.420 44.659 -2.239 RESID 133 (G): H 8.626 8.626 8.241 0.385 RESID 134 (L): N 120.063 120.063 120.665 -0.602 RESID 134 (L): HA 4.472 4.472 4.357 0.115 RESID 134 (L): C 174.079 174.079 174.672 -0.593 RESID 134 (L): CA 50.964 50.964 53.513 -2.549 RESID 134 (L): CB 40.370 40.370 43.845 -3.475 RESID 134 (L): H 8.094 8.094 7.613 0.481 RESID 135 (N): N 119.292 119.292 123.411 -4.119 RESID 135 (N): HA 4.623 4.623 4.707 -0.084 RESID 135 (N): C 170.527 170.527 174.247 -3.720 RESID 135 (N): CA 49.002 49.002 53.269 -4.267 RESID 135 (N): CB 33.560 33.560 38.482 -4.922 RESID 135 (N): H 8.513 8.513 8.549 -0.036 RESID 136 (V): N 125.412 125.412 126.553 -1.141 RESID 136 (V): HA 4.606 4.606 4.370 0.236 RESID 136 (V): C 175.420 175.420 175.849 -0.429 RESID 136 (V): CA 58.382 58.382 60.300 -1.918 RESID 136 (V): CB 29.247 29.247 32.486 -3.239 RESID 136 (V): H 7.648 7.648 7.947 -0.299 RESID 137 (I): N 121.881 121.881 121.288 0.593 RESID 137 (I): HA 4.433 4.433 4.077 0.356 RESID 137 (I): C 173.906 173.906 175.243 -1.337 RESID 137 (I): CA 58.978 58.978 61.863 -2.885 RESID 137 (I): CB 36.196 36.196 38.041 -1.845 RESID 137 (I): H 9.139 9.139 7.966 1.173 RESID 138 (G): N 108.226 108.226 105.222 3.004 RESID 138 (G): CA 43.391 43.391 44.576 -1.185 RESID 138 (G): H 6.645 6.645 6.892 -0.247 RESID 139 (V): N 119.408 119.408 119.859 -0.451 RESID 139 (V): HA 5.357 5.357 5.229 0.128 RESID 139 (V): C 172.327 172.327 173.835 -1.508 RESID 139 (V): CA 58.267 58.267 59.727 -1.460 RESID 139 (V): CB 32.743 32.743 34.356 -1.613 RESID 139 (V): H 8.092 8.092 8.516 -0.424 RESID 140 (A): N 127.415 127.415 130.332 -2.917 RESID 140 (A): HA 4.445 4.445 5.205 -0.760 RESID 140 (A): C 170.718 170.718 175.075 -4.357 RESID 140 (A): CA 48.900 48.900 51.144 -2.244 RESID 140 (A): CB 21.059 21.059 22.717 -1.658 RESID 140 (A): H 9.093 9.093 8.670 0.423 RESID 141 (R): N 119.287 119.287 118.150 1.137 RESID 141 (R): HA 2.487 2.487 5.431 -2.944 RESID 141 (R): C 173.375 173.375 175.775 -2.400 RESID 141 (R): CA 51.884 51.884 54.792 -2.908 RESID 141 (R): CB 28.684 28.684 32.330 -3.646 RESID 141 (R): H 7.620 7.620 8.573 -0.953 RESID 142 (D): N 125.999 125.999 118.069 7.930 RESID 142 (D): HA 3.724 3.724 4.325 -0.601 RESID 142 (D): C 169.292 169.292 176.006 -6.714 RESID 142 (D): CA 53.338 53.338 55.808 -2.470 RESID 142 (D): CB 36.677 36.677 40.995 -4.318 RESID 142 (D): H 9.482 9.482 8.481 1.001 RESID 143 (D): N 119.293 119.293 122.301 -3.008 RESID 143 (D): HA 4.306 4.306 4.715 -0.409 RESID 143 (D): C 175.686 175.686 175.724 -0.038 RESID 143 (D): CA 48.905 48.905 53.968 -5.063 RESID 143 (D): CB 36.312 36.312 39.289 -2.977 RESID 143 (D): H 8.108 8.108 8.675 -0.567 RESID 144 (S): N 115.303 115.303 115.630 -0.327 RESID 144 (S): HA 3.740 3.740 4.578 -0.838 RESID 144 (S): C 172.925 172.925 174.889 -1.964 RESID 144 (S): CA 59.213 59.213 58.710 0.503 RESID 144 (S): CB 60.806 60.806 64.642 -3.836 RESID 144 (S): H 7.642 7.642 7.948 -0.306 RESID 145 (E): N 119.523 119.523 120.012 -0.489 RESID 145 (E): HA 4.306 4.306 4.169 0.137 RESID 145 (E): CA 52.039 52.039 55.776 -3.737 RESID 145 (E): CB 26.800 26.800 30.204 -3.404 RESID 145 (E): H 7.771 7.771 8.102 -0.331 RESID 146 (V): N 118.683 118.683 120.631 -1.948 RESID 146 (V): HA 2.941 2.941 3.739 -0.798 RESID 146 (V): C 174.591 174.591 177.107 -2.516 RESID 146 (V): CA 63.932 63.932 66.379 -2.447 RESID 146 (V): CB 29.047 29.047 31.351 -2.304 RESID 146 (V): H 6.352 6.352 7.900 -1.548 RESID 147 (D): N 119.312 119.312 114.672 4.640 RESID 147 (D): HA 4.055 4.055 4.377 -0.322 RESID 147 (D): C 174.783 174.783 176.322 -1.539 RESID 147 (D): CA 54.241 54.241 56.014 -1.773 RESID 147 (D): CB 37.233 37.233 40.540 -3.307 RESID 147 (D): H 8.370 8.370 8.570 -0.200 RESID 148 (K): N 119.342 119.342 115.042 4.300 RESID 148 (K): HA 3.937 3.937 4.482 -0.545 RESID 148 (K): C 176.384 176.384 179.409 -3.025 RESID 148 (K): CA 55.706 55.706 57.240 -1.534 RESID 148 (K): CB 29.511 29.511 32.590 -3.079 RESID 148 (K): H 7.040 7.040 7.505 -0.465 RESID 149 (W): N 118.258 118.258 120.874 -2.616 RESID 149 (W): HA 4.591 4.591 4.767 -0.176 RESID 149 (W): C 174.212 174.212 177.103 -2.891 RESID 149 (W): CA 53.745 53.745 57.426 -3.681 RESID 149 (W): CB 26.940 26.940 28.982 -2.042 RESID 149 (W): H 7.811 7.811 7.616 0.195 RESID 150 (S): N 109.618 109.618 110.964 -1.346 RESID 150 (S): HA 4.234 4.234 4.772 -0.538 RESID 150 (S): C 170.189 170.189 174.662 -4.473 RESID 150 (S): CA 56.695 56.695 57.626 -0.931 RESID 150 (S): CB 61.935 61.935 63.686 -1.751 RESID 150 (S): H 7.793 7.793 7.824 -0.031 N HA C CA CB H RESID 4 (K): 3.189 -0.361 0.231 -2.362 -1.275 0.862 RESID 5 (K): 4.836 -0.228 -0.192 -0.461 -7.205 1.888 RESID 6 (T): 9.521 0.373 -2.747 -1.463 -3.098 -0.190 RESID 7 (L): 2.411 0.068 -3.478 -3.309 -4.248 0.093 RESID 8 (I): 1.180 0.522 -3.596 -3.419 -1.463 1.201 RESID 9 (L): -1.948 0.947 -1.270 -3.904 1.670 0.450 RESID 10 (Y): -8.954 0.316 -8.002 -2.005 -1.913 -0.741 RESID 11 (Y): -2.596 -0.159 -5.496 -3.286 0.137 -0.852 RESID 12 (S): 3.260 0.260 -2.512 -3.287 -1.844 0.171 RESID 13 (W): 5.706 0.388 -0.334 -2.085 -2.388 1.658 RESID 14 (S): 1.118 -0.213 -1.288 -3.837 -3.288 1.924 RESID 15 (G): -0.320 ----- ----- -1.408 ----- -0.704 RESID 16 (E): 8.010 0.039 ----- -2.649 -3.054 2.912 RESID 17 (T): 8.614 0.059 -3.073 -2.216 -4.235 2.981 RESID 18 (K): -0.903 -1.180 -4.621 -2.213 -2.416 -1.158 RESID 19 (K): -1.676 -0.107 ----- -2.758 -2.807 -0.845 RESID 20 (M): 2.114 0.153 -3.821 -4.524 -5.558 -0.113 RESID 21 (A): 1.888 -0.450 -2.980 -2.800 -1.380 0.930 RESID 22 (E): 0.188 -0.251 -1.714 -2.651 -3.071 0.088 RESID 23 (K): 3.250 -0.278 -2.070 -2.086 -2.820 0.417 RESID 24 (I): 2.237 -0.529 -2.648 -1.890 -3.028 0.750 RESID 25 (N): 1.651 -0.119 -3.375 -3.424 -0.625 -0.094 RESID 26 (S): -2.348 -0.210 -3.150 -2.563 -2.852 -0.311 RESID 27 (E): 0.708 -0.199 -3.086 -2.826 -3.588 -0.134 RESID 28 (I): 0.404 0.009 -4.425 -2.649 -3.432 -0.026 RESID 29 (K): 7.992 -0.130 -2.832 -1.580 -3.619 -0.196 RESID 30 (D): -0.963 -0.252 -3.513 -0.618 -1.744 0.282 RESID 31 (S): -0.699 0.335 -3.359 -2.854 -2.896 -0.088 RESID 32 (E): 2.313 0.200 -3.145 -2.680 -1.546 -0.502 RESID 33 (L): 1.902 0.866 -1.566 -2.881 0.382 0.007 RESID 34 (K): 1.483 -0.066 -5.670 -1.172 -1.840 0.624 RESID 35 (E): 5.297 -1.994 -1.916 -2.300 -3.929 -0.320 RESID 36 (V): 9.108 -0.744 -3.281 -0.989 -6.622 -0.145 RESID 37 (K): 5.472 0.373 -1.182 -2.571 -1.936 -0.474 RESID 38 (V): -4.809 0.120 -2.340 -3.806 -0.466 0.421 RESID 39 (S): 2.708 -0.312 -1.127 -1.693 -3.445 0.362 RESID 40 (E): 5.606 -0.208 -2.485 -1.215 -3.194 0.626 RESID 41 (G): 1.798 ----- -3.392 -3.412 ----- 0.049 RESID 42 (T): 3.947 -0.141 -2.663 -0.011 -3.026 -0.131 RESID 43 (F): -1.500 0.362 -3.716 -4.028 -3.764 0.391 RESID 44 (D): 1.934 -0.123 ----- -2.398 0.132 -0.738 RESID 45 (A): 3.146 -0.494 -0.992 -0.294 -3.195 0.193 RESID 46 (D): -0.367 0.192 -0.903 -2.337 -1.113 1.677 RESID 47 (M): 9.912 -1.080 -1.639 0.230 -4.649 1.294 RESID 48 (Y): 8.103 -1.101 ----- 2.061 -4.830 -0.134 RESID 49 (K): 0.641 0.066 ----- -4.441 -3.151 0.066 RESID 50 (T): 6.992 -0.645 ----- -0.422 -2.230 -0.371 RESID 51 (S): -4.551 -0.361 ----- -2.619 -2.997 -0.609 RESID 52 (D): -2.958 -0.183 ----- -2.737 -3.284 -0.388 RESID 53 (I): 1.855 0.181 -2.521 -3.213 -1.403 -0.189 RESID 54 (A): 2.646 0.227 -0.822 -1.909 -2.533 0.862 RESID 55 (L): -1.815 -0.132 -1.691 -1.363 -3.857 1.020 RESID 56 (D): 0.556 0.169 -1.970 -3.032 -2.427 -0.248 RESID 57 (Q): 4.192 -0.257 -1.818 -3.086 -5.197 0.123 RESID 58 (I): 1.246 -0.704 -1.193 -0.788 -2.673 0.647 RESID 59 (Q): -3.083 -0.090 -3.077 -3.233 -2.096 0.162 RESID 60 (G): 0.484 ----- -3.226 -2.638 ----- -0.791 RESID 61 (N): -0.755 -0.139 -3.927 -2.667 -2.649 -0.041 RESID 62 (K): -0.862 -0.307 -3.740 -3.210 -0.474 -0.366 RESID 63 (D): -0.572 -0.076 -0.859 -2.672 -2.646 -0.096 RESID 64 (F): 5.878 -1.148 ----- 1.415 -4.052 1.056 RESID 65 (P): ----- -0.148 -1.584 -2.233 -3.488 ----- RESID 66 (E): 3.709 -0.410 -2.603 -1.657 -4.552 -0.075 RESID 67 (I): -0.290 0.342 -2.948 -2.735 -2.819 0.176 RESID 68 (Q): 2.228 0.067 -3.578 -2.385 -2.303 0.318 RESID 69 (L): 3.685 0.045 -4.255 -3.069 -0.017 0.334 RESID 70 (D): -0.721 -0.242 -3.710 -2.290 -3.083 -0.036 RESID 71 (N): -1.021 -0.261 -2.174 -2.551 -3.653 -0.190 RESID 72 (I): 1.526 -0.357 -2.201 -2.576 -2.475 -0.402 RESID 73 (D): 1.978 0.024 -0.883 -4.123 -4.928 -0.149 RESID 74 (Y): -1.904 -1.049 -0.636 2.253 -2.542 -1.197 RESID 75 (N): -12.589 0.098 -2.702 -1.911 -4.851 0.056 RESID 76 (N): -2.478 0.002 -3.857 -3.159 -3.115 -0.151 RESID 77 (Y): 0.107 -0.112 -3.186 -2.878 -2.401 0.449 RESID 78 (D): 1.683 -0.028 -2.554 -1.437 -2.838 0.236 RESID 79 (L): 3.690 -0.312 -3.655 -2.787 -3.739 -0.076 RESID 80 (I): 2.186 0.012 -2.606 -2.552 -3.524 0.274 RESID 81 (L): -0.966 -0.334 -2.722 -4.238 -3.367 0.610 RESID 82 (I): -1.425 -0.316 -1.923 -3.276 -3.986 0.146 RESID 83 (G): 7.368 ----- ----- -2.356 ----- 1.472 RESID 84 (S): 0.700 0.285 ----- -4.276 -0.162 -0.225 RESID 85 (P): ----- 0.610 -0.716 -3.869 -2.186 ----- RESID 86 (V): -0.912 -0.587 -3.221 -1.708 -3.671 -0.632 RESID 87 (W): 2.774 -0.334 -4.545 -6.258 -3.600 0.536 RESID 88 (S): 6.951 0.417 -1.971 -4.269 -4.684 1.385 RESID 89 (G): 21.958 ----- ----- -2.326 ----- -1.397 RESID 90 (Y): 3.704 -0.717 ----- 0.875 0.106 1.227 RESID 91 (P): ----- 0.116 -6.484 -3.698 -6.304 ----- RESID 92 (A): -4.623 0.033 0.000 -1.285 -1.527 -1.187 RESID 93 (T): 2.721 ----- ----- ----- -3.262 -0.981 RESID 94 (P): ----- -0.702 -3.399 -0.954 -3.091 ----- RESID 95 (I): -6.064 -0.762 -2.999 -2.862 -5.879 -0.050 RESID 96 (K): 0.503 -0.941 -4.125 -2.682 -3.054 -1.243 RESID 97 (T): -1.436 -0.647 -3.013 -3.347 -3.290 -2.048 RESID 98 (L): -0.727 -0.616 -3.533 -1.200 -2.120 0.063 RESID 99 (L): -1.865 -0.125 -1.841 -3.170 -2.679 -0.421 RESID 100 (D): 0.217 -0.138 -1.359 -3.117 -3.676 -0.187 RESID 101 (Q): 2.648 -0.292 -2.306 -1.889 -3.187 0.133 RESID 102 (M): -0.302 -0.924 -3.717 -2.249 -2.091 -0.148 RESID 103 (K): -3.909 -0.213 -3.737 -2.206 -2.654 -1.213 RESID 104 (N): -0.594 -0.123 -3.033 -3.066 -3.337 0.087 RESID 105 (Y): 2.415 0.098 ----- -1.927 -3.169 0.181 RESID 106 (R): 7.224 0.113 ----- -2.195 -3.842 -0.050 RESID 107 (G): ----- ----- ----- -2.985 ----- ----- RESID 108 (E): -2.546 -0.218 -1.525 -1.563 -2.175 -0.563 RESID 109 (V): 1.311 0.429 -4.097 -3.866 0.231 0.234 RESID 110 (A): -0.749 0.091 -2.470 -3.324 -2.063 0.788 RESID 111 (S): -3.739 0.229 -2.049 -5.493 -3.736 -0.607 RESID 112 (F): 5.764 0.641 -4.793 -6.068 -3.117 -0.946 RESID 113 (F): -3.119 0.548 -1.450 -6.168 -5.095 -1.169 RESID 114 (T): -3.817 0.331 -2.902 -4.724 -2.897 -0.676 RESID 115 (S): -2.651 1.132 -3.147 -2.799 -1.346 0.715 RESID 116 (A): -1.517 0.441 -1.507 -2.844 -2.162 0.295 RESID 117 (G): 0.218 ----- -2.118 -1.172 ----- 1.384 RESID 118 (T): 3.355 0.226 -2.835 -3.714 -0.464 1.934 RESID 119 (N): -4.628 0.219 -2.523 -2.755 -3.560 -0.027 RESID 120 (H): 1.975 -0.719 -0.487 -3.392 -3.190 -0.731 RESID 121 (K): -0.433 -0.252 -1.202 0.283 -3.339 0.566 RESID 122 (A): -1.684 -0.324 -4.248 -3.327 -2.592 -0.713 RESID 123 (Y): 2.129 -0.822 -3.206 -0.451 -2.637 -0.994 RESID 124 (V): -0.464 0.168 -2.563 -0.713 -0.902 0.510 RESID 125 (S): -0.431 -0.059 -1.615 -2.704 -3.707 0.028 RESID 126 (H): -2.108 -0.444 -4.419 -3.384 -4.289 0.118 RESID 127 (F): -0.554 -1.225 -3.500 0.187 -3.516 0.998 RESID 128 (N): -4.138 0.103 -2.019 -2.650 -2.051 -0.239 RESID 129 (E): 0.842 0.190 -1.036 -2.160 -2.149 -0.666 RESID 130 (W): 4.822 -0.079 -1.032 -2.722 -2.809 0.635 RESID 131 (A): 0.566 -0.393 -3.101 -2.599 -3.730 0.871 RESID 132 (D): -1.765 -0.082 -3.000 -1.305 -1.579 -0.894 RESID 133 (G): 2.574 ----- -1.417 -2.239 ----- 0.385 RESID 134 (L): -0.602 0.115 -0.593 -2.549 -3.475 0.481 RESID 135 (N): -4.119 -0.084 -3.720 -4.267 -4.922 -0.036 RESID 136 (V): -1.141 0.236 -0.429 -1.918 -3.239 -0.299 RESID 137 (I): 0.593 0.356 -1.337 -2.885 -1.845 1.173 RESID 138 (G): 3.004 ----- ----- -1.185 ----- -0.247 RESID 139 (V): -0.451 0.128 -1.508 -1.460 -1.613 -0.424 RESID 140 (A): -2.917 -0.760 -4.357 -2.244 -1.658 0.423 RESID 141 (R): 1.137 -2.944 -2.400 -2.908 -3.646 -0.953 RESID 142 (D): 7.930 -0.601 -6.714 -2.470 -4.318 1.001 RESID 143 (D): -3.008 -0.409 -0.038 -5.063 -2.977 -0.567 RESID 144 (S): -0.327 -0.838 -1.964 0.503 -3.836 -0.306 RESID 145 (E): -0.489 0.137 ----- -3.737 -3.404 -0.331 RESID 146 (V): -1.948 -0.798 -2.516 -2.447 -2.304 -1.548 RESID 147 (D): 4.640 -0.322 -1.539 -1.773 -3.307 -0.200 RESID 148 (K): 4.300 -0.545 -3.025 -1.534 -3.079 -0.465 RESID 149 (W): -2.616 -0.176 -2.891 -3.681 -2.042 0.195 RESID 150 (S): -1.346 -0.538 -4.473 -0.931 -1.751 -0.031 DATA CS_STAT_INFO N RMS: 4.123 ppm Count: 143 Average Difference: -0.986 +/- 4.017 ppm DATA CS_STAT_INFO HA RMS: 0.545 ppm Count: 138 Average Difference: 0.176 +/- 0.517 ppm DATA CS_STAT_INFO C RMS: 2.974 ppm Count: 127 Average Difference: 2.628 +/- 1.399 ppm DATA CS_STAT_INFO CA RMS: 2.810 ppm Count: 147 Average Difference: 2.443 +/- 1.395 ppm DATA CS_STAT_INFO CB RMS: 3.165 ppm Count: 139 Average Difference: 2.838 +/- 1.406 ppm DATA CS_STAT_INFO HN RMS: 0.802 ppm Count: 143 Average Difference: -0.068 +/- 0.802 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.638 125.638 119.757 5.881 RESID 3 (A): HA 4.365 4.365 4.464 -0.099 RESID 3 (A): CA 49.298 49.298 51.624 -2.326 RESID 3 (A): CB 16.859 16.859 19.310 -2.451 RESID 3 (A): H 8.325 8.325 7.926 0.399 RESID 4 (K): N 121.813 121.813 119.606 2.207 RESID 4 (K): HA 4.227 4.227 4.663 -0.436 RESID 4 (K): C 174.574 174.574 175.249 -0.675 RESID 4 (K): CA 53.781 53.781 55.075 -1.294 RESID 4 (K): CB 31.490 31.490 33.533 -2.043 RESID 4 (K): H 8.486 8.486 7.909 0.577 RESID 5 (K): N 129.722 129.722 120.706 9.016 RESID 5 (K): HA 4.518 4.518 4.630 -0.112 RESID 5 (K): C 174.720 174.720 174.756 -0.036 RESID 5 (K): CA 54.722 54.722 55.533 -0.812 RESID 5 (K): CB 29.785 29.785 36.334 -6.548 RESID 5 (K): H 10.015 10.015 8.470 1.545 RESID 6 (T): N 126.254 126.254 117.391 8.863 RESID 6 (T): HA 5.654 5.654 5.255 0.399 RESID 6 (T): C 169.926 169.926 173.303 -3.377 RESID 6 (T): CA 60.598 60.598 61.574 -0.976 RESID 6 (T): CB 68.041 68.041 70.753 -2.712 RESID 6 (T): H 8.538 8.538 8.618 -0.080 RESID 7 (L): N 130.775 130.775 128.390 2.385 RESID 7 (L): HA 4.594 4.594 4.522 0.072 RESID 7 (L): C 170.404 170.404 174.365 -3.961 RESID 7 (L): CA 49.933 49.933 53.620 -3.687 RESID 7 (L): CB 40.728 40.728 43.743 -3.015 RESID 7 (L): H 8.575 8.575 8.287 0.288 RESID 8 (I): N 127.242 127.242 121.523 5.719 RESID 8 (I): HA 4.848 4.848 4.593 0.255 RESID 8 (I): C 170.936 170.936 174.387 -3.451 RESID 8 (I): CA 57.252 57.252 60.130 -2.878 RESID 8 (I): CB 36.935 36.935 40.371 -3.436 RESID 8 (I): H 9.217 9.217 7.389 1.828 RESID 9 (L): N 127.183 127.183 124.639 2.544 RESID 9 (L): HA 5.694 5.694 4.828 0.866 RESID 9 (L): C 173.824 173.824 174.616 -0.792 RESID 9 (L): CA 49.839 49.839 53.536 -3.697 RESID 9 (L): CB 43.963 43.963 46.055 -2.092 RESID 9 (L): H 9.248 9.248 8.513 0.735 RESID 10 (Y): N 113.330 113.330 114.267 -0.937 RESID 10 (Y): HA 5.514 5.514 5.141 0.373 RESID 10 (Y): C 167.898 167.898 173.423 -5.525 RESID 10 (Y): CA 52.875 52.875 55.254 -2.379 RESID 10 (Y): CB 38.436 38.436 39.935 -1.499 RESID 10 (Y): H 7.306 7.306 8.106 -0.800 RESID 11 (Y): N 121.297 121.297 122.217 -0.920 RESID 11 (Y): HA 4.762 4.762 5.262 -0.500 RESID 11 (Y): C 169.698 169.698 175.421 -5.723 RESID 11 (Y): CA 54.047 54.047 55.377 -1.330 RESID 11 (Y): CB 40.538 40.538 41.005 -0.467 RESID 11 (Y): H 7.891 7.891 8.087 -0.196 RESID 12 (S): N 117.763 117.763 122.868 -5.105 RESID 12 (S): HA 4.679 4.679 4.278 0.401 RESID 12 (S): C 170.075 170.075 173.966 -3.891 RESID 12 (S): CA 53.619 53.619 57.927 -4.308 RESID 12 (S): CB 62.847 62.847 63.949 -1.102 RESID 12 (S): H 7.557 7.557 8.657 -1.100 RESID 13 (W): N 135.232 135.232 122.062 13.170 RESID 13 (W): HA 4.636 4.636 4.454 0.182 RESID 13 (W): C 175.708 175.708 175.152 0.556 RESID 13 (W): CA 58.116 58.116 58.129 -0.013 RESID 13 (W): CB 27.635 27.635 30.477 -2.842 RESID 13 (W): H 9.755 9.755 7.999 1.756 RESID 14 (S): N 113.789 113.789 115.815 -2.026 RESID 14 (S): HA 4.223 4.223 4.510 -0.287 RESID 14 (S): C 172.747 172.747 174.495 -1.748 RESID 14 (S): CA 53.828 53.828 57.898 -4.070 RESID 14 (S): CB 60.037 60.037 62.557 -2.521 RESID 14 (S): H 10.026 10.026 8.504 1.522 RESID 15 (G): N 110.489 110.489 109.309 1.180 RESID 15 (G): CA 44.659 44.659 45.230 -0.571 RESID 15 (G): H 7.391 7.391 8.515 -1.124 RESID 16 (E): N 129.005 129.005 120.910 8.095 RESID 16 (E): HA 4.063 4.063 4.116 -0.053 RESID 16 (E): CA 56.761 56.761 57.912 -1.151 RESID 16 (E): CB 26.412 26.412 29.880 -3.468 RESID 16 (E): H 11.550 11.550 8.154 3.396 RESID 17 (T): N 123.016 123.016 114.678 8.338 RESID 17 (T): HA 4.035 4.035 3.947 0.088 RESID 17 (T): C 173.360 173.360 176.206 -2.846 RESID 17 (T): CA 64.303 64.303 65.876 -1.573 RESID 17 (T): CB 63.999 63.999 67.768 -3.769 RESID 17 (T): H 11.293 11.293 8.387 2.906 RESID 18 (K): N 120.156 120.156 122.147 -1.991 RESID 18 (K): HA 2.856 2.856 3.773 -0.917 RESID 18 (K): C 173.901 173.901 178.106 -4.205 RESID 18 (K): CA 56.834 56.834 59.511 -2.677 RESID 18 (K): CB 29.481 29.481 31.891 -2.410 RESID 18 (K): H 6.940 6.940 8.151 -1.211 RESID 19 (K): N 117.237 117.237 118.356 -1.119 RESID 19 (K): HA 3.923 3.923 4.026 -0.103 RESID 19 (K): CA 56.324 56.324 58.585 -2.261 RESID 19 (K): CB 29.361 29.361 32.084 -2.723 RESID 19 (K): H 7.212 7.212 7.818 -0.606 RESID 20 (M): N 119.268 119.268 117.256 2.012 RESID 20 (M): HA 4.413 4.413 4.192 0.221 RESID 20 (M): C 173.625 173.625 177.388 -3.763 RESID 20 (M): CA 52.261 52.261 56.784 -4.523 RESID 20 (M): CB 26.680 26.680 32.075 -5.395 RESID 20 (M): H 7.600 7.600 7.556 0.044 RESID 21 (A): N 123.669 123.669 121.625 2.044 RESID 21 (A): HA 3.482 3.482 3.669 -0.187 RESID 21 (A): C 176.628 176.628 179.427 -2.799 RESID 21 (A): CA 52.374 52.374 55.035 -2.661 RESID 21 (A): CB 16.495 16.495 17.576 -1.081 RESID 21 (A): H 8.738 8.738 7.224 1.514 RESID 22 (E): N 117.242 117.242 117.979 -0.737 RESID 22 (E): HA 3.673 3.673 3.955 -0.282 RESID 22 (E): C 176.698 176.698 179.332 -2.634 RESID 22 (E): CA 56.540 56.540 59.049 -2.509 RESID 22 (E): CB 26.434 26.434 29.392 -2.958 RESID 22 (E): H 7.959 7.959 7.782 0.177 RESID 23 (K): N 123.302 123.302 119.800 3.502 RESID 23 (K): HA 3.821 3.821 4.047 -0.226 RESID 23 (K): C 177.389 177.389 179.199 -1.810 RESID 23 (K): CA 56.922 56.922 59.257 -2.335 RESID 23 (K): CB 29.514 29.514 32.443 -2.929 RESID 23 (K): H 7.703 7.703 7.369 0.334 RESID 24 (I): N 122.208 122.208 119.576 2.632 RESID 24 (I): HA 3.283 3.283 3.622 -0.339 RESID 24 (I): C 174.934 174.934 178.088 -3.154 RESID 24 (I): CA 63.292 63.292 65.324 -2.032 RESID 24 (I): CB 34.738 34.738 37.793 -3.055 RESID 24 (I): H 8.535 8.535 7.887 0.648 RESID 25 (N): N 118.640 118.640 117.700 0.940 RESID 25 (N): HA 4.227 4.227 4.432 -0.205 RESID 25 (N): C 173.530 173.530 177.507 -3.977 RESID 25 (N): CA 52.211 52.211 56.309 -4.098 RESID 25 (N): CB 38.104 38.104 38.626 -0.521 RESID 25 (N): H 8.317 8.317 8.465 -0.148 RESID 26 (S): N 111.990 111.990 114.180 -2.190 RESID 26 (S): HA 4.153 4.153 4.371 -0.218 RESID 26 (S): C 172.110 172.110 175.272 -3.162 RESID 26 (S): CA 57.905 57.905 60.097 -2.192 RESID 26 (S): CB 60.655 60.655 63.074 -2.419 RESID 26 (S): H 7.369 7.369 7.839 -0.470 RESID 27 (E): N 120.201 120.201 119.708 0.493 RESID 27 (E): HA 4.101 4.101 4.383 -0.282 RESID 27 (E): C 173.673 173.673 175.801 -2.128 RESID 27 (E): CA 54.235 54.235 55.735 -1.500 RESID 27 (E): CB 26.601 26.601 29.763 -3.162 RESID 27 (E): H 7.451 7.451 7.658 -0.207 RESID 28 (I): N 118.762 118.762 117.518 1.244 RESID 28 (I): HA 4.199 4.199 4.280 -0.081 RESID 28 (I): C 172.487 172.487 175.551 -3.064 RESID 28 (I): CA 57.732 57.732 59.619 -1.887 RESID 28 (I): CB 35.738 35.738 40.764 -5.026 RESID 28 (I): H 7.255 7.255 7.235 0.020 RESID 29 (K): N 130.563 130.563 122.077 8.486 RESID 29 (K): HA 4.002 4.002 4.198 -0.196 RESID 29 (K): C 174.386 174.386 177.777 -3.391 RESID 29 (K): CA 55.535 55.535 56.933 -1.398 RESID 29 (K): CB 29.586 29.586 32.981 -3.396 RESID 29 (K): H 8.564 8.564 8.706 -0.142 RESID 30 (D): N 119.357 119.357 118.149 1.208 RESID 30 (D): HA 4.402 4.402 4.458 -0.056 RESID 30 (D): C 172.570 172.570 175.637 -3.067 RESID 30 (D): CA 53.436 53.436 54.417 -0.981 RESID 30 (D): CB 36.744 36.744 39.016 -2.272 RESID 30 (D): H 8.920 8.920 8.643 0.277 RESID 31 (S): N 114.019 114.019 116.431 -2.412 RESID 31 (S): HA 4.782 4.782 4.463 0.319 RESID 31 (S): C 171.150 171.150 175.167 -4.017 RESID 31 (S): CA 55.551 55.551 59.418 -3.867 RESID 31 (S): CB 62.259 62.259 63.962 -1.704 RESID 31 (S): H 8.006 8.006 8.007 -0.001 RESID 32 (E): N 121.455 121.455 122.184 -0.729 RESID 32 (E): HA 4.740 4.740 4.264 0.476 RESID 32 (E): C 171.185 171.185 175.691 -4.506 RESID 32 (E): CA 52.081 52.081 56.860 -4.779 RESID 32 (E): CB 30.827 30.827 30.624 0.203 RESID 32 (E): H 8.145 8.145 8.326 -0.181 RESID 33 (L): N 126.176 126.176 121.608 4.568 RESID 33 (L): HA 5.306 5.306 4.532 0.774 RESID 33 (L): C 173.365 173.365 175.354 -1.989 RESID 33 (L): CA 51.440 51.440 54.673 -3.233 RESID 33 (L): CB 43.635 43.635 43.737 -0.102 RESID 33 (L): H 8.589 8.589 8.448 0.141 RESID 34 (K): N 127.200 127.200 125.581 1.619 RESID 34 (K): HA 4.596 4.596 4.883 -0.287 RESID 34 (K): C 169.622 169.622 174.910 -5.288 RESID 34 (K): CA 52.329 52.329 54.268 -1.939 RESID 34 (K): CB 34.200 34.200 36.102 -1.902 RESID 34 (K): H 9.380 9.380 8.574 0.806 RESID 35 (E): N 122.324 122.324 119.389 2.935 RESID 35 (E): HA 3.333 3.333 5.293 -1.960 RESID 35 (E): C 172.734 172.734 175.752 -3.018 RESID 35 (E): CA 52.612 52.612 54.813 -2.201 RESID 35 (E): CB 29.319 29.319 32.470 -3.151 RESID 35 (E): H 8.094 8.094 8.460 -0.366 RESID 36 (V): N 126.781 126.781 120.176 6.605 RESID 36 (V): HA 3.839 3.839 4.457 -0.618 RESID 36 (V): C 171.482 171.482 175.652 -4.170 RESID 36 (V): CA 59.405 59.405 60.486 -1.081 RESID 36 (V): CB 29.348 29.348 33.678 -4.330 RESID 36 (V): H 8.660 8.660 8.991 -0.331 RESID 37 (K): N 126.065 126.065 120.523 5.542 RESID 37 (K): HA 4.965 4.965 4.423 0.542 RESID 37 (K): C 173.187 173.187 175.135 -1.948 RESID 37 (K): CA 52.280 52.280 54.939 -2.659 RESID 37 (K): CB 32.921 32.921 35.224 -2.303 RESID 37 (K): H 7.809 7.809 8.285 -0.476 RESID 38 (V): N 111.020 111.020 113.563 -2.543 RESID 38 (V): HA 4.824 4.824 5.099 -0.275 RESID 38 (V): C 173.604 173.604 175.310 -1.706 RESID 38 (V): CA 56.383 56.383 59.179 -2.796 RESID 38 (V): CB 32.376 32.376 34.879 -2.503 RESID 38 (V): H 8.305 8.305 8.038 0.267 RESID 39 (S): N 117.887 117.887 116.388 1.499 RESID 39 (S): HA 4.183 4.183 4.486 -0.303 RESID 39 (S): C 173.538 173.538 174.418 -0.880 RESID 39 (S): CA 56.279 56.279 58.687 -2.408 RESID 39 (S): CB 60.537 60.537 64.195 -3.658 RESID 39 (S): H 8.847 8.847 8.227 0.620 RESID 40 (E): N 126.316 126.316 122.724 3.592 RESID 40 (E): HA 4.154 4.154 4.167 -0.013 RESID 40 (E): C 174.586 174.586 176.857 -2.271 RESID 40 (E): CA 55.812 55.812 57.914 -2.102 RESID 40 (E): CB 26.720 26.720 29.717 -2.997 RESID 40 (E): H 9.049 9.049 8.703 0.346 RESID 41 (G): N 112.494 112.494 113.367 -0.873 RESID 41 (G): C 171.994 171.994 175.375 -3.381 RESID 41 (G): CA 42.462 42.462 45.684 -3.222 RESID 41 (G): H 8.780 8.780 8.876 -0.096 RESID 42 (T): N 118.631 118.631 115.231 3.400 RESID 42 (T): HA 3.582 3.582 3.715 -0.133 RESID 42 (T): C 171.225 171.225 173.066 -1.841 RESID 42 (T): CA 64.104 64.104 64.552 -0.448 RESID 42 (T): CB 65.914 65.914 69.148 -3.234 RESID 42 (T): H 7.737 7.737 7.514 0.223 RESID 43 (F): N 116.279 116.279 114.173 2.106 RESID 43 (F): HA 5.020 5.020 4.588 0.432 RESID 43 (F): C 170.141 170.141 174.131 -3.990 RESID 43 (F): CA 52.472 52.472 57.003 -4.531 RESID 43 (F): CB 37.385 37.385 42.033 -4.648 RESID 43 (F): H 8.114 8.114 7.441 0.673 RESID 44 (D): N 121.513 121.513 121.514 -0.001 RESID 44 (D): HA 4.851 4.851 4.782 0.069 RESID 44 (D): CA 50.212 50.212 53.404 -3.192 RESID 44 (D): CB 44.385 44.385 41.736 2.649 RESID 44 (D): H 7.774 7.774 8.878 -1.104 RESID 45 (A): N 125.663 125.663 121.934 3.729 RESID 45 (A): HA 4.211 4.211 4.381 -0.170 RESID 45 (A): C 175.139 175.139 176.949 -1.810 RESID 45 (A): CA 51.436 51.436 53.175 -1.739 RESID 45 (A): CB 16.232 16.232 17.925 -1.693 RESID 45 (A): H 8.324 8.324 8.236 0.088 RESID 46 (D): N 119.288 119.288 118.270 1.018 RESID 46 (D): HA 4.825 4.825 4.579 0.246 RESID 46 (D): C 175.013 175.013 177.337 -2.324 RESID 46 (D): CA 51.161 51.161 54.600 -3.439 RESID 46 (D): CB 41.233 41.233 41.053 0.180 RESID 46 (D): H 9.618 9.618 8.465 1.153 RESID 47 (M): N 127.347 127.347 118.803 8.544 RESID 47 (M): HA 3.456 3.456 4.830 -1.374 RESID 47 (M): C 173.605 173.605 177.733 -4.128 RESID 47 (M): CA 56.699 56.699 59.103 -2.404 RESID 47 (M): CB 29.930 29.930 33.733 -3.803 RESID 47 (M): H 9.178 9.178 8.315 0.863 RESID 48 (Y): N 121.040 121.040 118.039 3.001 RESID 48 (Y): HA 3.872 3.872 4.357 -0.485 RESID 48 (Y): CA 58.712 58.712 60.302 -1.590 RESID 48 (Y): CB 33.638 33.638 36.909 -3.271 RESID 48 (Y): H 7.881 7.881 8.098 -0.217 RESID 49 (K): N 121.754 121.754 119.633 2.121 RESID 49 (K): HA 4.105 4.105 4.118 -0.013 RESID 49 (K): CA 56.385 56.385 58.994 -2.609 RESID 49 (K): CB 29.164 29.164 31.843 -2.679 RESID 49 (K): H 8.365 8.365 7.270 1.095 RESID 50 (T): N 117.557 117.557 111.327 6.230 RESID 50 (T): HA 3.586 3.586 4.091 -0.505 RESID 50 (T): CA 65.634 65.634 65.117 0.517 RESID 50 (T): CB 65.904 65.904 67.400 -1.496 RESID 50 (T): H 8.007 8.007 8.062 -0.055 RESID 51 (S): N 115.110 115.110 117.832 -2.722 RESID 51 (S): HA 3.974 3.974 4.146 -0.172 RESID 51 (S): CA 59.042 59.042 62.274 -3.232 RESID 51 (S): CB 59.835 59.835 63.142 -3.307 RESID 51 (S): H 7.606 7.606 8.236 -0.630 RESID 52 (D): N 119.713 119.713 120.601 -0.888 RESID 52 (D): HA 4.308 4.308 4.651 -0.343 RESID 52 (D): CA 54.526 54.526 56.454 -1.928 RESID 52 (D): CB 37.688 37.688 41.376 -3.688 RESID 52 (D): H 7.552 7.552 7.787 -0.235 RESID 53 (I): N 121.982 121.982 120.306 1.676 RESID 53 (I): HA 3.722 3.722 3.622 0.100 RESID 53 (I): C 175.325 175.325 178.012 -2.687 RESID 53 (I): CA 62.544 62.544 65.400 -2.856 RESID 53 (I): CB 36.699 36.699 37.983 -1.284 RESID 53 (I): H 7.815 7.815 7.412 0.403 RESID 54 (A): N 121.552 121.552 121.750 -0.198 RESID 54 (A): HA 4.317 4.317 4.379 -0.062 RESID 54 (A): C 177.475 177.475 179.632 -2.157 RESID 54 (A): CA 52.022 52.022 54.858 -2.837 RESID 54 (A): CB 15.984 15.984 18.563 -2.579 RESID 54 (A): H 8.332 8.332 7.730 0.602 RESID 55 (L): N 117.176 117.176 119.904 -2.728 RESID 55 (L): HA 3.934 3.934 4.048 -0.114 RESID 55 (L): C 176.532 176.532 178.332 -1.800 RESID 55 (L): CA 55.331 55.331 57.801 -2.470 RESID 55 (L): CB 38.428 38.428 41.015 -2.587 RESID 55 (L): H 8.195 8.195 7.954 0.241 RESID 56 (D): N 120.056 120.056 118.504 1.552 RESID 56 (D): HA 4.467 4.467 4.313 0.154 RESID 56 (D): C 176.585 176.585 178.546 -1.961 RESID 56 (D): CA 54.550 54.550 57.368 -2.818 RESID 56 (D): CB 38.305 38.305 40.775 -2.470 RESID 56 (D): H 7.806 7.806 7.941 -0.135 RESID 57 (Q): N 120.020 120.020 118.984 1.036 RESID 57 (Q): HA 4.123 4.123 4.185 -0.062 RESID 57 (Q): C 175.689 175.689 178.759 -3.070 RESID 57 (Q): CA 54.405 54.405 58.453 -4.048 RESID 57 (Q): CB 23.769 23.769 29.100 -5.331 RESID 57 (Q): H 7.661 7.661 7.564 0.097 RESID 58 (I): N 120.644 120.644 120.429 0.215 RESID 58 (I): HA 3.576 3.576 4.195 -0.619 RESID 58 (I): C 176.237 176.237 178.440 -2.203 RESID 58 (I): CA 62.506 62.506 64.692 -2.186 RESID 58 (I): CB 36.029 36.029 38.263 -2.234 RESID 58 (I): H 8.228 8.228 8.578 -0.350 RESID 59 (Q): N 115.498 115.498 118.014 -2.516 RESID 59 (Q): HA 4.142 4.142 4.259 -0.117 RESID 59 (Q): C 173.781 173.781 176.526 -2.745 RESID 59 (Q): CA 53.982 53.982 56.746 -2.764 RESID 59 (Q): CB 26.611 26.611 29.323 -2.712 RESID 59 (Q): H 8.331 8.331 8.164 0.167 RESID 60 (G): N 106.623 106.623 105.894 0.729 RESID 60 (G): C 172.068 172.068 174.993 -2.925 RESID 60 (G): CA 42.873 42.873 45.185 -2.312 RESID 60 (G): H 7.611 7.611 7.695 -0.084 RESID 61 (N): N 117.691 117.691 118.421 -0.730 RESID 61 (N): HA 4.544 4.544 4.679 -0.135 RESID 61 (N): C 171.946 171.946 176.131 -4.185 RESID 61 (N): CA 51.569 51.569 54.108 -2.539 RESID 61 (N): CB 36.360 36.360 39.001 -2.641 RESID 61 (N): H 8.151 8.151 8.276 -0.125 RESID 62 (K): N 118.289 118.289 119.990 -1.701 RESID 62 (K): HA 4.328 4.328 4.481 -0.153 RESID 62 (K): C 171.773 171.773 174.675 -2.902 RESID 62 (K): CA 51.296 51.296 54.502 -3.206 RESID 62 (K): CB 34.683 34.683 34.126 0.557 RESID 62 (K): H 7.242 7.242 7.752 -0.510 RESID 63 (D): N 119.888 119.888 117.930 1.958 RESID 63 (D): HA 4.416 4.416 4.683 -0.267 RESID 63 (D): C 174.476 174.476 175.669 -1.193 RESID 63 (D): CA 51.461 51.461 52.977 -1.516 RESID 63 (D): CB 38.515 38.515 43.935 -5.420 RESID 63 (D): H 8.230 8.230 8.376 -0.146 RESID 64 (F): N 119.789 119.789 116.818 2.971 RESID 64 (F): HA 3.816 3.816 4.764 -0.948 RESID 64 (F): CA 56.250 56.250 53.771 2.479 RESID 64 (F): CB 35.034 35.034 37.889 -2.854 RESID 64 (F): H 8.428 8.428 7.640 0.788 RESID 65 (P): HA 4.313 4.313 4.506 -0.193 RESID 65 (P): C 173.975 173.975 176.186 -2.211 RESID 65 (P): CA 60.056 60.056 62.617 -2.561 RESID 65 (P): CB 29.520 29.520 32.675 -3.155 RESID 66 (E): N 121.326 121.326 119.761 1.565 RESID 66 (E): HA 4.233 4.233 4.452 -0.219 RESID 66 (E): C 173.978 173.978 175.956 -1.978 RESID 66 (E): CA 53.531 53.531 56.660 -3.129 RESID 66 (E): CB 27.700 27.700 31.134 -3.433 RESID 66 (E): H 8.225 8.225 8.605 -0.380 RESID 67 (I): N 113.897 113.897 117.309 -3.412 RESID 67 (I): HA 5.169 5.169 4.346 0.823 RESID 67 (I): C 172.791 172.791 176.042 -3.251 RESID 67 (I): CA 56.275 56.275 60.129 -3.854 RESID 67 (I): CB 39.016 39.016 39.426 -0.410 RESID 67 (I): H 8.366 8.366 8.373 -0.007 RESID 68 (Q): N 121.654 121.654 122.016 -0.362 RESID 68 (Q): HA 4.519 4.519 4.509 0.010 RESID 68 (Q): C 171.562 171.562 174.403 -2.841 RESID 68 (Q): CA 52.313 52.313 54.573 -2.260 RESID 68 (Q): CB 26.785 26.785 28.472 -1.687 RESID 68 (Q): H 8.763 8.763 8.562 0.201 RESID 69 (L): N 125.289 125.289 122.008 3.281 RESID 69 (L): HA 4.519 4.519 4.606 -0.087 RESID 69 (L): C 172.567 172.567 176.486 -3.919 RESID 69 (L): CA 51.797 51.797 54.530 -2.733 RESID 69 (L): CB 42.742 42.742 43.022 -0.280 RESID 69 (L): H 7.996 7.996 7.613 0.383 RESID 70 (D): N 123.170 123.170 125.075 -1.905 RESID 70 (D): HA 4.406 4.406 4.575 -0.169 RESID 70 (D): C 171.978 171.978 175.860 -3.882 RESID 70 (D): CA 51.682 51.682 54.385 -2.703 RESID 70 (D): CB 38.729 38.729 41.957 -3.228 RESID 70 (D): H 8.278 8.278 8.426 -0.148 RESID 71 (N): N 117.524 117.524 118.634 -1.110 RESID 71 (N): HA 4.327 4.327 4.688 -0.361 RESID 71 (N): C 171.825 171.825 174.358 -2.533 RESID 71 (N): CA 51.657 51.657 53.382 -1.725 RESID 71 (N): CB 35.230 35.230 38.372 -3.142 RESID 71 (N): H 8.372 8.372 8.434 -0.062 RESID 72 (I): N 124.515 124.515 124.570 -0.055 RESID 72 (I): HA 3.929 3.929 4.098 -0.169 RESID 72 (I): C 171.607 171.607 174.318 -2.711 RESID 72 (I): CA 57.289 57.289 60.182 -2.893 RESID 72 (I): CB 38.760 38.760 41.197 -2.438 RESID 72 (I): H 7.653 7.653 8.042 -0.389 RESID 73 (D): N 125.182 125.182 127.353 -2.171 RESID 73 (D): HA 4.628 4.628 4.448 0.180 RESID 73 (D): C 173.980 173.980 175.579 -1.599 RESID 73 (D): CA 49.214 49.214 54.318 -5.104 RESID 73 (D): CB 36.902 36.902 41.344 -4.442 RESID 73 (D): H 8.382 8.382 8.472 -0.090 RESID 74 (Y): N 123.092 123.092 123.019 0.073 RESID 74 (Y): HA 3.865 3.865 4.710 -0.845 RESID 74 (Y): C 173.582 173.582 176.556 -2.974 RESID 74 (Y): CA 59.486 59.486 57.815 1.671 RESID 74 (Y): CB 34.808 34.808 38.480 -3.672 RESID 74 (Y): H 7.348 7.348 8.432 -1.084 RESID 75 (N): N 109.447 109.447 118.106 -8.659 RESID 75 (N): HA 4.925 4.925 4.863 0.062 RESID 75 (N): C 172.570 172.570 176.265 -3.695 RESID 75 (N): CA 52.618 52.618 55.072 -2.454 RESID 75 (N): CB 35.534 35.534 38.621 -3.087 RESID 75 (N): H 8.040 8.040 8.290 -0.250 RESID 76 (N): N 117.411 117.411 115.720 1.691 RESID 76 (N): HA 4.454 4.454 4.670 -0.216 RESID 76 (N): C 171.155 171.155 173.693 -2.538 RESID 76 (N): CA 50.934 50.934 53.065 -2.131 RESID 76 (N): CB 35.658 35.658 37.051 -1.393 RESID 76 (N): H 7.750 7.750 8.630 -0.880 RESID 77 (Y): N 116.878 116.878 118.147 -1.269 RESID 77 (Y): HA 4.354 4.354 4.730 -0.376 RESID 77 (Y): C 172.224 172.224 174.711 -2.487 RESID 77 (Y): CA 55.240 55.240 57.557 -2.317 RESID 77 (Y): CB 37.113 37.113 42.057 -4.944 RESID 77 (Y): H 7.789 7.789 7.532 0.257 RESID 78 (D): N 121.352 121.352 119.479 1.873 RESID 78 (D): HA 4.797 4.797 4.859 -0.062 RESID 78 (D): C 172.623 172.623 175.879 -3.256 RESID 78 (D): CA 53.190 53.190 54.167 -0.977 RESID 78 (D): CB 41.035 41.035 43.767 -2.732 RESID 78 (D): H 9.036 9.036 8.394 0.642 RESID 79 (L): N 123.073 123.073 119.748 3.325 RESID 79 (L): HA 5.108 5.108 5.228 -0.120 RESID 79 (L): C 170.730 170.730 175.105 -4.375 RESID 79 (L): CA 51.257 51.257 53.998 -2.741 RESID 79 (L): CB 42.284 42.284 46.062 -3.778 RESID 79 (L): H 7.877 7.877 8.337 -0.460 RESID 80 (I): N 126.348 126.348 121.841 4.507 RESID 80 (I): HA 5.069 5.069 4.577 0.492 RESID 80 (I): C 171.584 171.584 174.591 -3.007 RESID 80 (I): CA 57.415 57.415 60.282 -2.867 RESID 80 (I): CB 37.998 37.998 40.024 -2.026 RESID 80 (I): H 8.704 8.704 8.898 -0.194 RESID 81 (L): N 126.303 126.303 128.407 -2.104 RESID 81 (L): HA 5.123 5.123 4.350 0.773 RESID 81 (L): C 172.779 172.779 175.276 -2.497 RESID 81 (L): CA 49.509 49.509 55.408 -5.899 RESID 81 (L): CB 41.715 41.715 42.771 -1.056 RESID 81 (L): H 9.202 9.202 8.393 0.809 RESID 82 (I): N 120.931 120.931 123.865 -2.934 RESID 82 (I): HA 4.847 4.847 4.696 0.151 RESID 82 (I): C 172.796 172.796 174.491 -1.695 RESID 82 (I): CA 56.881 56.881 59.922 -3.041 RESID 82 (I): CB 37.797 37.797 40.996 -3.199 RESID 82 (I): H 8.846 8.846 8.510 0.336 RESID 83 (G): N 120.905 120.905 113.232 7.673 RESID 83 (G): CA 40.557 40.557 42.531 -1.974 RESID 83 (G): H 9.558 9.558 8.609 0.949 RESID 84 (S): N 116.601 116.601 112.110 4.491 RESID 84 (S): HA 5.476 5.476 4.854 0.622 RESID 84 (S): CA 51.324 51.324 56.238 -4.914 RESID 84 (S): CB 64.271 64.271 64.214 0.057 RESID 84 (S): H 7.533 7.533 7.533 -0.000 RESID 85 (P): HA 5.163 5.163 4.481 0.682 RESID 85 (P): C 175.590 175.590 175.806 -0.216 RESID 85 (P): CA 58.883 58.883 62.411 -3.529 RESID 85 (P): CB 30.474 30.474 32.627 -2.153 RESID 86 (V): N 116.295 116.295 117.921 -1.626 RESID 86 (V): HA 3.821 3.821 4.415 -0.594 RESID 86 (V): C 172.692 172.692 175.293 -2.601 RESID 86 (V): CA 59.812 59.812 61.231 -1.419 RESID 86 (V): CB 30.083 30.083 34.818 -4.735 RESID 86 (V): H 7.246 7.246 7.992 -0.746 RESID 87 (W): N 131.042 131.042 126.684 4.358 RESID 87 (W): HA 4.311 4.311 4.582 -0.271 RESID 87 (W): C 173.323 173.323 176.231 -2.908 RESID 87 (W): CA 50.887 50.887 55.918 -5.031 RESID 87 (W): CB 27.310 27.310 31.910 -4.600 RESID 87 (W): H 9.555 9.555 8.384 1.171 RESID 88 (S): N 122.660 122.660 116.122 6.538 RESID 88 (S): HA 4.582 4.582 4.226 0.356 RESID 88 (S): C 172.096 172.096 175.871 -3.775 RESID 88 (S): CA 55.391 55.391 60.414 -5.023 RESID 88 (S): CB 57.813 57.813 61.736 -3.923 RESID 88 (S): H 10.257 10.257 8.948 1.309 RESID 89 (G): N 128.381 128.381 113.600 14.781 RESID 89 (G): CA 42.629 42.629 45.869 -3.240 RESID 89 (G): H 6.372 6.372 8.404 -2.032 RESID 90 (Y): N 120.345 120.345 119.110 1.235 RESID 90 (Y): HA 4.189 4.189 4.674 -0.485 RESID 90 (Y): CA 53.549 53.549 54.533 -0.984 RESID 90 (Y): CB 37.195 37.195 39.696 -2.501 RESID 90 (Y): H 8.113 8.113 7.513 0.600 RESID 91 (P): HA 4.834 4.834 4.485 0.349 RESID 91 (P): C 170.911 170.911 176.137 -5.226 RESID 91 (P): CA 58.835 58.835 62.469 -3.634 RESID 91 (P): CB 26.070 26.070 32.570 -6.500 RESID 92 (A): N 120.629 120.629 120.628 0.001 RESID 92 (A): HA 3.619 3.619 3.909 -0.290 RESID 92 (A): C 176.782 176.782 176.963 -0.181 RESID 92 (A): CA 49.417 49.417 51.920 -2.503 RESID 92 (A): CB 15.516 15.516 17.732 -2.216 RESID 92 (A): H 7.554 7.554 8.382 -0.828 RESID 93 (T): N 112.558 112.558 111.899 0.659 RESID 93 (T): CB 64.173 64.173 67.882 -3.709 RESID 93 (T): H 6.730 6.730 7.738 -1.008 RESID 94 (P): HA 3.859 3.859 4.347 -0.488 RESID 94 (P): C 173.309 173.309 178.157 -4.848 RESID 94 (P): CA 63.063 63.063 64.978 -1.915 RESID 94 (P): CB 29.279 29.279 32.227 -2.948 RESID 95 (I): N 111.014 111.014 116.234 -5.220 RESID 95 (I): HA 3.605 3.605 3.937 -0.332 RESID 95 (I): C 174.302 174.302 177.325 -3.023 RESID 95 (I): CA 57.181 57.181 60.758 -3.576 RESID 95 (I): CB 31.783 31.783 36.519 -4.736 RESID 95 (I): H 7.995 7.995 8.143 -0.148 RESID 96 (K): N 123.208 123.208 121.928 1.280 RESID 96 (K): HA 3.092 3.092 3.896 -0.804 RESID 96 (K): C 174.451 174.451 178.255 -3.804 RESID 96 (K): CA 57.041 57.041 59.983 -2.942 RESID 96 (K): CB 28.747 28.747 31.736 -2.989 RESID 96 (K): H 6.928 6.928 8.257 -1.329 RESID 97 (T): N 113.320 113.320 115.235 -1.915 RESID 97 (T): HA 3.436 3.436 3.081 0.355 RESID 97 (T): C 173.221 173.221 176.328 -3.107 RESID 97 (T): CA 62.710 62.710 65.475 -2.765 RESID 97 (T): CB 65.562 65.562 68.320 -2.758 RESID 97 (T): H 6.325 6.325 7.661 -1.336 RESID 98 (L): N 120.963 120.963 122.162 -1.199 RESID 98 (L): HA 3.625 3.625 4.038 -0.413 RESID 98 (L): C 174.713 174.713 177.727 -3.014 RESID 98 (L): CA 55.514 55.514 57.815 -2.301 RESID 98 (L): CB 39.728 39.728 41.629 -1.901 RESID 98 (L): H 7.536 7.536 7.581 -0.045 RESID 99 (L): N 118.859 118.859 118.813 0.046 RESID 99 (L): HA 3.672 3.672 3.851 -0.179 RESID 99 (L): C 177.458 177.458 178.411 -0.953 RESID 99 (L): CA 55.145 55.145 58.320 -3.175 RESID 99 (L): CB 38.857 38.857 41.103 -2.246 RESID 99 (L): H 8.179 8.179 8.174 0.005 RESID 100 (D): N 118.703 118.703 118.342 0.361 RESID 100 (D): HA 4.221 4.221 4.256 -0.035 RESID 100 (D): C 176.472 176.472 178.868 -2.396 RESID 100 (D): CA 54.307 54.307 57.321 -3.014 RESID 100 (D): CB 37.358 37.358 40.831 -3.473 RESID 100 (D): H 7.867 7.867 7.834 0.033 RESID 101 (Q): N 117.829 117.829 118.227 -0.398 RESID 101 (Q): HA 4.200 4.200 4.102 0.098 RESID 101 (Q): C 174.508 174.508 178.670 -4.162 RESID 101 (Q): CA 54.688 54.688 58.545 -3.857 RESID 101 (Q): CB 25.597 25.597 29.204 -3.607 RESID 101 (Q): H 7.597 7.597 7.591 0.006 RESID 102 (M): N 118.406 118.406 115.357 3.049 RESID 102 (M): HA 3.864 3.864 4.654 -0.790 RESID 102 (M): C 172.820 172.820 177.451 -4.631 RESID 102 (M): CA 53.298 53.298 56.573 -3.275 RESID 102 (M): CB 31.207 31.207 31.753 -0.546 RESID 102 (M): H 7.434 7.434 8.033 -0.599 RESID 103 (K): N 115.889 115.889 120.769 -4.880 RESID 103 (K): HA 3.919 3.919 3.948 -0.029 RESID 103 (K): C 173.938 173.938 177.605 -3.667 RESID 103 (K): CA 56.437 56.437 59.454 -3.017 RESID 103 (K): CB 29.263 29.263 31.495 -2.232 RESID 103 (K): H 6.881 6.881 7.660 -0.779 RESID 104 (N): N 114.951 114.951 114.629 0.322 RESID 104 (N): HA 4.731 4.731 4.650 0.081 RESID 104 (N): C 172.617 172.617 175.506 -2.889 RESID 104 (N): CA 50.266 50.266 54.002 -3.736 RESID 104 (N): CB 35.783 35.783 39.290 -3.507 RESID 104 (N): H 8.493 8.493 8.105 0.388 RESID 105 (Y): N 122.680 122.680 123.009 -0.329 RESID 105 (Y): HA 4.562 4.562 4.321 0.241 RESID 105 (Y): CA 55.433 55.433 59.470 -4.037 RESID 105 (Y): CB 35.832 35.832 38.961 -3.129 RESID 105 (Y): H 8.217 8.217 8.079 0.138 RESID 106 (R): N 128.872 128.872 125.683 3.189 RESID 106 (R): HA 4.265 4.265 4.348 -0.083 RESID 106 (R): CA 52.982 52.982 54.786 -1.804 RESID 106 (R): CB 28.130 28.130 32.725 -4.595 RESID 106 (R): H 8.801 8.801 7.829 0.972 RESID 107 (G): CA 42.401 42.401 44.545 -2.144 RESID 108 (E): N 117.000 117.000 122.138 -5.138 RESID 108 (E): HA 4.626 4.626 4.754 -0.128 RESID 108 (E): C 174.125 174.125 175.333 -1.208 RESID 108 (E): CA 53.788 53.788 55.570 -1.782 RESID 108 (E): CB 30.440 30.440 31.539 -1.099 RESID 108 (E): H 7.514 7.514 8.440 -0.926 RESID 109 (V): N 123.398 123.398 125.877 -2.479 RESID 109 (V): HA 5.337 5.337 4.772 0.565 RESID 109 (V): C 170.606 170.606 174.709 -4.103 RESID 109 (V): CA 57.280 57.280 59.893 -2.613 RESID 109 (V): CB 32.657 32.657 32.391 0.266 RESID 109 (V): H 8.942 8.942 7.856 1.086 RESID 110 (A): N 127.905 127.905 130.190 -2.285 RESID 110 (A): HA 4.627 4.627 4.551 0.076 RESID 110 (A): C 173.195 173.195 176.282 -3.087 RESID 110 (A): CA 47.346 47.346 50.184 -2.838 RESID 110 (A): CB 18.325 18.325 19.563 -1.238 RESID 110 (A): H 8.776 8.776 8.417 0.359 RESID 111 (S): N 110.523 110.523 115.462 -4.939 RESID 111 (S): HA 5.562 5.562 5.545 0.017 RESID 111 (S): C 170.719 170.719 173.518 -2.799 RESID 111 (S): CA 51.314 51.314 55.831 -4.517 RESID 111 (S): CB 61.907 61.907 64.677 -2.770 RESID 111 (S): H 7.480 7.480 7.958 -0.478 RESID 112 (F): N 125.567 125.567 119.137 6.430 RESID 112 (F): HA 6.356 6.356 5.944 0.412 RESID 112 (F): C 169.536 169.536 172.995 -3.459 RESID 112 (F): CA 50.371 50.371 55.806 -5.436 RESID 112 (F): CB 39.788 39.788 42.296 -2.508 RESID 112 (F): H 7.848 7.848 7.832 0.016 RESID 113 (F): N 115.065 115.065 115.637 -0.572 RESID 113 (F): HA 6.104 6.104 5.321 0.783 RESID 113 (F): C 173.006 173.006 174.877 -1.871 RESID 113 (F): CA 50.262 50.262 56.646 -6.384 RESID 113 (F): CB 38.749 38.749 43.432 -4.683 RESID 113 (F): H 7.361 7.361 8.276 -0.915 RESID 114 (T): N 108.014 108.014 113.622 -5.608 RESID 114 (T): HA 4.999 4.999 4.837 0.162 RESID 114 (T): C 169.874 169.874 174.221 -4.347 RESID 114 (T): CA 56.500 56.500 60.827 -4.327 RESID 114 (T): CB 68.809 68.809 68.112 0.696 RESID 114 (T): H 7.867 7.867 8.733 -0.866 RESID 115 (S): N 115.049 115.049 119.151 -4.102 RESID 115 (S): HA 5.613 5.613 4.329 1.284 RESID 115 (S): C 171.247 171.247 174.913 -3.666 RESID 115 (S): CA 54.830 54.830 57.592 -2.762 RESID 115 (S): CB 63.992 63.992 64.113 -0.121 RESID 115 (S): H 8.970 8.970 7.839 1.131 RESID 116 (A): N 122.671 122.671 122.387 0.284 RESID 116 (A): HA 4.985 4.985 4.274 0.711 RESID 116 (A): C 176.180 176.180 177.848 -1.668 RESID 116 (A): CA 49.200 49.200 52.349 -3.149 RESID 116 (A): CB 15.995 15.995 18.515 -2.520 RESID 116 (A): H 8.963 8.963 8.385 0.578 RESID 117 (G): N 107.387 107.387 106.281 1.106 RESID 117 (G): C 172.528 172.528 174.561 -2.033 RESID 117 (G): CA 43.732 43.732 45.271 -1.539 RESID 117 (G): H 9.340 9.340 8.345 0.995 RESID 118 (T): N 113.481 113.481 110.507 2.974 RESID 118 (T): HA 4.651 4.651 4.565 0.086 RESID 118 (T): C 172.067 172.067 174.078 -2.011 RESID 118 (T): CA 57.357 57.357 59.797 -2.440 RESID 118 (T): CB 69.475 69.475 70.871 -1.396 RESID 118 (T): H 9.373 9.373 7.388 1.985 RESID 119 (N): N 113.202 113.202 117.816 -4.614 RESID 119 (N): HA 4.618 4.618 4.301 0.317 RESID 119 (N): C 173.114 173.114 175.960 -2.846 RESID 119 (N): CA 51.684 51.684 54.072 -2.389 RESID 119 (N): CB 33.730 33.730 37.121 -3.391 RESID 119 (N): H 8.908 8.908 8.966 -0.058 RESID 120 (H): N 117.315 117.315 115.822 1.493 RESID 120 (H): HA 3.786 3.786 4.526 -0.740 RESID 120 (H): C 174.381 174.381 176.711 -2.330 RESID 120 (H): CA 54.516 54.516 58.585 -4.069 RESID 120 (H): CB 26.504 26.504 29.934 -3.430 RESID 120 (H): H 8.074 8.074 8.523 -0.449 RESID 121 (K): N 118.678 118.678 120.024 -1.346 RESID 121 (K): HA 3.834 3.834 3.982 -0.148 RESID 121 (K): C 176.564 176.564 178.920 -2.356 RESID 121 (K): CA 57.295 57.295 58.220 -0.925 RESID 121 (K): CB 28.942 28.942 31.605 -2.663 RESID 121 (K): H 8.336 8.336 8.083 0.253 RESID 122 (A): N 122.146 122.146 121.066 1.080 RESID 122 (A): HA 3.695 3.695 4.201 -0.506 RESID 122 (A): C 175.163 175.163 179.289 -4.126 RESID 122 (A): CA 51.692 51.692 55.003 -3.311 RESID 122 (A): CB 15.718 15.718 17.966 -2.248 RESID 122 (A): H 7.584 7.584 8.184 -0.600 RESID 123 (Y): N 119.730 119.730 117.731 1.999 RESID 123 (Y): HA 3.153 3.153 4.069 -0.916 RESID 123 (Y): C 174.340 174.340 177.421 -3.081 RESID 123 (Y): CA 60.398 60.398 60.120 0.278 RESID 123 (Y): CB 34.663 34.663 37.199 -2.536 RESID 123 (Y): H 7.317 7.317 7.526 -0.209 RESID 124 (V): N 118.649 118.649 119.373 -0.724 RESID 124 (V): HA 3.202 3.202 3.287 -0.085 RESID 124 (V): C 175.603 175.603 177.893 -2.290 RESID 124 (V): CA 64.680 64.680 66.286 -1.606 RESID 124 (V): CB 29.289 29.289 30.958 -1.669 RESID 124 (V): H 7.799 7.799 6.773 1.026 RESID 125 (S): N 114.475 114.475 115.317 -0.842 RESID 125 (S): HA 4.032 4.032 4.115 -0.083 RESID 125 (S): C 174.849 174.849 176.453 -1.604 RESID 125 (S): CA 59.002 59.002 61.769 -2.767 RESID 125 (S): CB 59.613 59.613 63.157 -3.544 RESID 125 (S): H 7.766 7.766 7.668 0.098 RESID 126 (H): N 119.326 119.326 121.559 -2.233 RESID 126 (H): HA 4.127 4.127 4.259 -0.132 RESID 126 (H): C 172.865 172.865 177.386 -4.521 RESID 126 (H): CA 55.706 55.706 59.660 -3.954 RESID 126 (H): CB 25.993 25.993 29.823 -3.830 RESID 126 (H): H 8.569 8.569 8.425 0.144 RESID 127 (F): N 121.044 121.044 120.424 0.620 RESID 127 (F): HA 3.174 3.174 4.252 -1.078 RESID 127 (F): C 173.378 173.378 177.514 -4.136 RESID 127 (F): CA 60.867 60.867 62.145 -1.278 RESID 127 (F): CB 36.054 36.054 39.266 -3.212 RESID 127 (F): H 9.139 9.139 8.253 0.886 RESID 128 (N): N 114.893 114.893 117.177 -2.284 RESID 128 (N): HA 4.040 4.040 4.524 -0.484 RESID 128 (N): C 175.230 175.230 178.304 -3.074 RESID 128 (N): CA 54.300 54.300 56.331 -2.031 RESID 128 (N): CB 36.171 36.171 37.866 -1.695 RESID 128 (N): H 7.774 7.774 8.013 -0.239 RESID 129 (E): N 119.804 119.804 119.645 0.159 RESID 129 (E): HA 4.040 4.040 4.085 -0.045 RESID 129 (E): C 177.052 177.052 177.850 -0.798 RESID 129 (E): CA 56.730 56.730 59.146 -2.416 RESID 129 (E): CB 27.196 27.196 29.692 -2.496 RESID 129 (E): H 7.577 7.577 7.936 -0.359 RESID 130 (W): N 120.979 120.979 117.586 3.393 RESID 130 (W): HA 4.457 4.457 4.473 -0.016 RESID 130 (W): C 174.329 174.329 175.070 -0.741 RESID 130 (W): CA 54.688 54.688 57.297 -2.610 RESID 130 (W): CB 26.991 26.991 28.764 -1.773 RESID 130 (W): H 8.225 8.225 7.687 0.538 RESID 131 (A): N 120.450 120.450 119.558 0.892 RESID 131 (A): HA 3.936 3.936 4.279 -0.343 RESID 131 (A): C 172.487 172.487 175.877 -3.390 RESID 131 (A): CA 48.434 48.434 51.658 -3.224 RESID 131 (A): CB 16.288 16.288 20.492 -4.204 RESID 131 (A): H 8.081 8.081 7.660 0.421 RESID 132 (D): N 117.813 117.813 120.630 -2.817 RESID 132 (D): HA 4.208 4.208 4.482 -0.274 RESID 132 (D): C 173.804 173.804 176.540 -2.736 RESID 132 (D): CA 54.181 54.181 56.045 -1.864 RESID 132 (D): CB 39.321 39.321 40.283 -0.962 RESID 132 (D): H 6.772 6.772 7.828 -1.056 RESID 133 (G): N 115.052 115.052 112.351 2.701 RESID 133 (G): C 172.078 172.078 173.818 -1.740 RESID 133 (G): CA 42.420 42.420 45.380 -2.960 RESID 133 (G): H 8.626 8.626 8.037 0.589 RESID 134 (L): N 120.063 120.063 122.187 -2.124 RESID 134 (L): HA 4.472 4.472 4.491 -0.019 RESID 134 (L): C 174.079 174.079 176.888 -2.809 RESID 134 (L): CA 50.964 50.964 54.665 -3.701 RESID 134 (L): CB 40.370 40.370 42.308 -1.938 RESID 134 (L): H 8.094 8.094 8.048 0.046 RESID 135 (N): N 119.292 119.292 118.646 0.646 RESID 135 (N): HA 4.623 4.623 4.793 -0.170 RESID 135 (N): C 170.527 170.527 174.135 -3.608 RESID 135 (N): CA 49.002 49.002 53.033 -4.031 RESID 135 (N): CB 33.560 33.560 39.949 -6.389 RESID 135 (N): H 8.513 8.513 8.676 -0.163 RESID 136 (V): N 125.412 125.412 123.804 1.608 RESID 136 (V): HA 4.606 4.606 4.636 -0.030 RESID 136 (V): C 175.420 175.420 176.478 -1.058 RESID 136 (V): CA 58.382 58.382 60.800 -2.418 RESID 136 (V): CB 29.247 29.247 33.979 -4.732 RESID 136 (V): H 7.648 7.648 8.430 -0.782 RESID 137 (I): N 121.881 121.881 121.007 0.874 RESID 137 (I): HA 4.433 4.433 4.233 0.200 RESID 137 (I): C 173.906 173.906 175.825 -1.919 RESID 137 (I): CA 58.978 58.978 61.304 -2.326 RESID 137 (I): CB 36.196 36.196 38.260 -2.064 RESID 137 (I): H 9.139 9.139 8.351 0.788 RESID 138 (G): N 108.226 108.226 107.194 1.032 RESID 138 (G): CA 43.391 43.391 45.039 -1.649 RESID 138 (G): H 6.645 6.645 7.480 -0.835 RESID 139 (V): N 119.408 119.408 120.139 -0.731 RESID 139 (V): HA 5.357 5.357 5.240 0.117 RESID 139 (V): C 172.327 172.327 175.370 -3.043 RESID 139 (V): CA 58.267 58.267 60.999 -2.732 RESID 139 (V): CB 32.743 32.743 34.466 -1.723 RESID 139 (V): H 8.092 8.092 8.680 -0.588 RESID 140 (A): N 127.415 127.415 130.285 -2.870 RESID 140 (A): HA 4.445 4.445 5.086 -0.641 RESID 140 (A): C 170.718 170.718 175.896 -5.178 RESID 140 (A): CA 48.900 48.900 50.963 -2.063 RESID 140 (A): CB 21.059 21.059 22.130 -1.071 RESID 140 (A): H 9.093 9.093 9.290 -0.197 RESID 141 (R): N 119.287 119.287 119.034 0.253 RESID 141 (R): HA 2.487 2.487 5.436 -2.949 RESID 141 (R): C 173.375 173.375 175.895 -2.520 RESID 141 (R): CA 51.884 51.884 54.827 -2.943 RESID 141 (R): CB 28.684 28.684 33.611 -4.927 RESID 141 (R): H 7.620 7.620 8.566 -0.946 RESID 142 (D): N 125.999 125.999 120.752 5.247 RESID 142 (D): HA 3.724 3.724 4.275 -0.551 RESID 142 (D): C 169.292 169.292 175.753 -6.461 RESID 142 (D): CA 53.338 53.338 56.306 -2.968 RESID 142 (D): CB 36.677 36.677 40.512 -3.835 RESID 142 (D): H 9.482 9.482 8.942 0.540 RESID 143 (D): N 119.293 119.293 119.807 -0.514 RESID 143 (D): HA 4.306 4.306 4.576 -0.270 RESID 143 (D): C 175.686 175.686 177.147 -1.461 RESID 143 (D): CA 48.905 48.905 53.484 -4.579 RESID 143 (D): CB 36.312 36.312 40.240 -3.928 RESID 143 (D): H 8.108 8.108 8.651 -0.543 RESID 144 (S): N 115.303 115.303 115.648 -0.345 RESID 144 (S): HA 3.740 3.740 4.353 -0.613 RESID 144 (S): C 172.925 172.925 174.818 -1.893 RESID 144 (S): CA 59.213 59.213 60.624 -1.411 RESID 144 (S): CB 60.806 60.806 63.617 -2.811 RESID 144 (S): H 7.642 7.642 7.731 -0.089 RESID 145 (E): N 119.523 119.523 120.333 -0.810 RESID 145 (E): HA 4.306 4.306 4.189 0.117 RESID 145 (E): CA 52.039 52.039 55.224 -3.185 RESID 145 (E): CB 26.800 26.800 29.166 -2.366 RESID 145 (E): H 7.771 7.771 7.814 -0.043 RESID 146 (V): N 118.683 118.683 119.020 -0.337 RESID 146 (V): HA 2.941 2.941 3.420 -0.479 RESID 146 (V): C 174.591 174.591 176.979 -2.388 RESID 146 (V): CA 63.932 63.932 66.572 -2.640 RESID 146 (V): CB 29.047 29.047 31.315 -2.268 RESID 146 (V): H 6.352 6.352 7.537 -1.185 RESID 147 (D): N 119.312 119.312 115.898 3.414 RESID 147 (D): HA 4.055 4.055 4.331 -0.276 RESID 147 (D): C 174.783 174.783 177.696 -2.913 RESID 147 (D): CA 54.241 54.241 57.180 -2.939 RESID 147 (D): CB 37.233 37.233 40.649 -3.416 RESID 147 (D): H 8.370 8.370 8.574 -0.204 RESID 148 (K): N 119.342 119.342 117.759 1.583 RESID 148 (K): HA 3.937 3.937 4.376 -0.439 RESID 148 (K): C 176.384 176.384 178.588 -2.204 RESID 148 (K): CA 55.706 55.706 57.842 -2.136 RESID 148 (K): CB 29.511 29.511 32.798 -3.287 RESID 148 (K): H 7.040 7.040 7.245 -0.205 RESID 149 (W): N 118.258 118.258 120.366 -2.108 RESID 149 (W): HA 4.591 4.591 4.793 -0.202 RESID 149 (W): C 174.212 174.212 176.147 -1.935 RESID 149 (W): CA 53.745 53.745 55.850 -2.105 RESID 149 (W): CB 26.940 26.940 27.959 -1.019 RESID 149 (W): H 7.811 7.811 7.434 0.377 RESID 150 (S): N 109.618 109.618 112.096 -2.478 RESID 150 (S): HA 4.234 4.234 4.674 -0.440 RESID 150 (S): C 170.189 170.189 173.972 -3.783 RESID 150 (S): CA 56.695 56.695 57.943 -1.248 RESID 150 (S): CB 61.935 61.935 63.946 -2.011 RESID 150 (S): H 7.793 7.793 7.735 0.058 N HA C CA CB H RESID 4 (K): 2.207 -0.436 -0.675 -1.294 -2.043 0.577 RESID 5 (K): 9.016 -0.112 -0.036 -0.812 -6.548 1.545 RESID 6 (T): 8.863 0.399 -3.377 -0.976 -2.712 -0.080 RESID 7 (L): 2.385 0.072 -3.961 -3.687 -3.015 0.288 RESID 8 (I): 5.719 0.255 -3.451 -2.878 -3.436 1.828 RESID 9 (L): 2.544 0.866 -0.792 -3.697 -2.092 0.735 RESID 10 (Y): -0.937 0.373 -5.525 -2.379 -1.499 -0.800 RESID 11 (Y): -0.920 -0.500 -5.723 -1.330 -0.467 -0.196 RESID 12 (S): -5.105 0.401 -3.891 -4.308 -1.102 -1.100 RESID 13 (W): 13.170 0.182 0.556 -0.013 -2.842 1.756 RESID 14 (S): -2.026 -0.287 -1.748 -4.070 -2.521 1.522 RESID 15 (G): 1.180 ----- ----- -0.571 ----- -1.124 RESID 16 (E): 8.095 -0.053 ----- -1.151 -3.468 3.396 RESID 17 (T): 8.338 0.088 -2.846 -1.573 -3.769 2.906 RESID 18 (K): -1.991 -0.917 -4.205 -2.677 -2.410 -1.211 RESID 19 (K): -1.119 -0.103 ----- -2.261 -2.723 -0.606 RESID 20 (M): 2.012 0.221 -3.763 -4.523 -5.395 0.044 RESID 21 (A): 2.044 -0.187 -2.799 -2.661 -1.081 1.514 RESID 22 (E): -0.737 -0.282 -2.634 -2.509 -2.958 0.177 RESID 23 (K): 3.502 -0.226 -1.810 -2.335 -2.929 0.334 RESID 24 (I): 2.632 -0.339 -3.154 -2.032 -3.055 0.648 RESID 25 (N): 0.940 -0.205 -3.977 -4.098 -0.521 -0.148 RESID 26 (S): -2.190 -0.218 -3.162 -2.192 -2.419 -0.470 RESID 27 (E): 0.493 -0.282 -2.128 -1.500 -3.162 -0.207 RESID 28 (I): 1.244 -0.081 -3.064 -1.887 -5.026 0.020 RESID 29 (K): 8.486 -0.196 -3.391 -1.398 -3.396 -0.142 RESID 30 (D): 1.208 -0.056 -3.067 -0.981 -2.272 0.277 RESID 31 (S): -2.412 0.319 -4.017 -3.867 -1.704 -0.001 RESID 32 (E): -0.729 0.476 -4.506 -4.779 0.203 -0.181 RESID 33 (L): 4.568 0.774 -1.989 -3.233 -0.102 0.141 RESID 34 (K): 1.619 -0.287 -5.288 -1.939 -1.902 0.806 RESID 35 (E): 2.935 -1.960 -3.018 -2.201 -3.151 -0.366 RESID 36 (V): 6.605 -0.618 -4.170 -1.081 -4.330 -0.331 RESID 37 (K): 5.542 0.542 -1.948 -2.659 -2.303 -0.476 RESID 38 (V): -2.543 -0.275 -1.706 -2.796 -2.503 0.267 RESID 39 (S): 1.499 -0.303 -0.880 -2.408 -3.658 0.620 RESID 40 (E): 3.592 -0.013 -2.271 -2.102 -2.997 0.346 RESID 41 (G): -0.873 ----- -3.381 -3.222 ----- -0.096 RESID 42 (T): 3.400 -0.133 -1.841 -0.448 -3.234 0.223 RESID 43 (F): 2.106 0.432 -3.990 -4.531 -4.648 0.673 RESID 44 (D): -0.001 0.069 ----- -3.192 2.649 -1.104 RESID 45 (A): 3.729 -0.170 -1.810 -1.739 -1.693 0.088 RESID 46 (D): 1.018 0.246 -2.324 -3.439 0.180 1.153 RESID 47 (M): 8.544 -1.374 -4.128 -2.404 -3.803 0.863 RESID 48 (Y): 3.001 -0.485 ----- -1.590 -3.271 -0.217 RESID 49 (K): 2.121 -0.013 ----- -2.609 -2.679 1.095 RESID 50 (T): 6.230 -0.505 ----- 0.517 -1.496 -0.055 RESID 51 (S): -2.722 -0.172 ----- -3.232 -3.307 -0.630 RESID 52 (D): -0.888 -0.343 ----- -1.928 -3.688 -0.235 RESID 53 (I): 1.676 0.100 -2.687 -2.856 -1.284 0.403 RESID 54 (A): -0.198 -0.062 -2.157 -2.837 -2.579 0.602 RESID 55 (L): -2.728 -0.114 -1.800 -2.470 -2.587 0.241 RESID 56 (D): 1.552 0.154 -1.961 -2.818 -2.470 -0.135 RESID 57 (Q): 1.036 -0.062 -3.070 -4.048 -5.331 0.097 RESID 58 (I): 0.215 -0.619 -2.203 -2.186 -2.234 -0.350 RESID 59 (Q): -2.516 -0.117 -2.745 -2.764 -2.712 0.167 RESID 60 (G): 0.729 ----- -2.925 -2.312 ----- -0.084 RESID 61 (N): -0.730 -0.135 -4.185 -2.539 -2.641 -0.125 RESID 62 (K): -1.701 -0.153 -2.902 -3.206 0.557 -0.510 RESID 63 (D): 1.958 -0.267 -1.193 -1.516 -5.420 -0.146 RESID 64 (F): 2.971 -0.948 ----- 2.479 -2.854 0.788 RESID 65 (P): ----- -0.193 -2.211 -2.561 -3.155 ----- RESID 66 (E): 1.565 -0.219 -1.978 -3.129 -3.433 -0.380 RESID 67 (I): -3.412 0.823 -3.251 -3.854 -0.410 -0.007 RESID 68 (Q): -0.362 0.010 -2.841 -2.260 -1.687 0.201 RESID 69 (L): 3.281 -0.087 -3.919 -2.733 -0.280 0.383 RESID 70 (D): -1.905 -0.169 -3.882 -2.703 -3.228 -0.148 RESID 71 (N): -1.110 -0.361 -2.533 -1.725 -3.142 -0.062 RESID 72 (I): -0.055 -0.169 -2.711 -2.893 -2.438 -0.389 RESID 73 (D): -2.171 0.180 -1.599 -5.104 -4.442 -0.090 RESID 74 (Y): 0.073 -0.845 -2.974 1.671 -3.672 -1.084 RESID 75 (N): -8.659 0.062 -3.695 -2.454 -3.087 -0.250 RESID 76 (N): 1.691 -0.216 -2.538 -2.131 -1.393 -0.880 RESID 77 (Y): -1.269 -0.376 -2.487 -2.317 -4.944 0.257 RESID 78 (D): 1.873 -0.062 -3.256 -0.977 -2.732 0.642 RESID 79 (L): 3.325 -0.120 -4.375 -2.741 -3.778 -0.460 RESID 80 (I): 4.507 0.492 -3.007 -2.867 -2.026 -0.194 RESID 81 (L): -2.104 0.773 -2.497 -5.899 -1.056 0.809 RESID 82 (I): -2.934 0.151 -1.695 -3.041 -3.199 0.336 RESID 83 (G): 7.673 ----- ----- -1.974 ----- 0.949 RESID 84 (S): 4.491 0.622 ----- -4.914 0.057 -0.000 RESID 85 (P): ----- 0.682 -0.216 -3.529 -2.153 ----- RESID 86 (V): -1.626 -0.594 -2.601 -1.419 -4.735 -0.746 RESID 87 (W): 4.358 -0.271 -2.908 -5.031 -4.600 1.171 RESID 88 (S): 6.538 0.356 -3.775 -5.023 -3.923 1.309 RESID 89 (G): 14.781 ----- ----- -3.240 ----- -2.032 RESID 90 (Y): 1.235 -0.485 ----- -0.984 -2.501 0.600 RESID 91 (P): ----- 0.349 -5.226 -3.634 -6.500 ----- RESID 92 (A): 0.001 -0.290 -0.181 -2.503 -2.216 -0.828 RESID 93 (T): 0.659 ----- ----- ----- -3.709 -1.008 RESID 94 (P): ----- -0.488 -4.848 -1.915 -2.948 ----- RESID 95 (I): -5.220 -0.332 -3.023 -3.576 -4.736 -0.148 RESID 96 (K): 1.280 -0.804 -3.804 -2.942 -2.989 -1.329 RESID 97 (T): -1.915 0.355 -3.107 -2.765 -2.758 -1.336 RESID 98 (L): -1.199 -0.413 -3.014 -2.301 -1.901 -0.045 RESID 99 (L): 0.046 -0.179 -0.953 -3.175 -2.246 0.005 RESID 100 (D): 0.361 -0.035 -2.396 -3.014 -3.473 0.033 RESID 101 (Q): -0.398 0.098 -4.162 -3.857 -3.607 0.006 RESID 102 (M): 3.049 -0.790 -4.631 -3.275 -0.546 -0.599 RESID 103 (K): -4.880 -0.029 -3.667 -3.017 -2.232 -0.779 RESID 104 (N): 0.322 0.081 -2.889 -3.736 -3.507 0.388 RESID 105 (Y): -0.329 0.241 ----- -4.037 -3.129 0.138 RESID 106 (R): 3.189 -0.083 ----- -1.804 -4.595 0.972 RESID 107 (G): ----- ----- ----- -2.144 ----- ----- RESID 108 (E): -5.138 -0.128 -1.208 -1.782 -1.099 -0.926 RESID 109 (V): -2.479 0.565 -4.103 -2.613 0.266 1.086 RESID 110 (A): -2.285 0.076 -3.087 -2.838 -1.238 0.359 RESID 111 (S): -4.939 0.017 -2.799 -4.517 -2.770 -0.478 RESID 112 (F): 6.430 0.412 -3.459 -5.436 -2.508 0.016 RESID 113 (F): -0.572 0.783 -1.871 -6.384 -4.683 -0.915 RESID 114 (T): -5.608 0.162 -4.347 -4.327 0.696 -0.866 RESID 115 (S): -4.102 1.284 -3.666 -2.762 -0.121 1.131 RESID 116 (A): 0.284 0.711 -1.668 -3.149 -2.520 0.578 RESID 117 (G): 1.106 ----- -2.033 -1.539 ----- 0.995 RESID 118 (T): 2.974 0.086 -2.011 -2.440 -1.396 1.985 RESID 119 (N): -4.614 0.317 -2.846 -2.389 -3.391 -0.058 RESID 120 (H): 1.493 -0.740 -2.330 -4.069 -3.430 -0.449 RESID 121 (K): -1.346 -0.148 -2.356 -0.925 -2.663 0.253 RESID 122 (A): 1.080 -0.506 -4.126 -3.311 -2.248 -0.600 RESID 123 (Y): 1.999 -0.916 -3.081 0.278 -2.536 -0.209 RESID 124 (V): -0.724 -0.085 -2.290 -1.606 -1.669 1.026 RESID 125 (S): -0.842 -0.083 -1.604 -2.767 -3.544 0.098 RESID 126 (H): -2.233 -0.132 -4.521 -3.954 -3.830 0.144 RESID 127 (F): 0.620 -1.078 -4.136 -1.278 -3.212 0.886 RESID 128 (N): -2.284 -0.484 -3.074 -2.031 -1.695 -0.239 RESID 129 (E): 0.159 -0.045 -0.798 -2.416 -2.496 -0.359 RESID 130 (W): 3.393 -0.016 -0.741 -2.610 -1.773 0.538 RESID 131 (A): 0.892 -0.343 -3.390 -3.224 -4.204 0.421 RESID 132 (D): -2.817 -0.274 -2.736 -1.864 -0.962 -1.056 RESID 133 (G): 2.701 ----- -1.740 -2.960 ----- 0.589 RESID 134 (L): -2.124 -0.019 -2.809 -3.701 -1.938 0.046 RESID 135 (N): 0.646 -0.170 -3.608 -4.031 -6.389 -0.163 RESID 136 (V): 1.608 -0.030 -1.058 -2.418 -4.732 -0.782 RESID 137 (I): 0.874 0.200 -1.919 -2.326 -2.064 0.788 RESID 138 (G): 1.032 ----- ----- -1.649 ----- -0.835 RESID 139 (V): -0.731 0.117 -3.043 -2.732 -1.723 -0.588 RESID 140 (A): -2.870 -0.641 -5.178 -2.063 -1.071 -0.197 RESID 141 (R): 0.253 -2.949 -2.520 -2.943 -4.927 -0.946 RESID 142 (D): 5.247 -0.551 -6.461 -2.968 -3.835 0.540 RESID 143 (D): -0.514 -0.270 -1.461 -4.579 -3.928 -0.543 RESID 144 (S): -0.345 -0.613 -1.893 -1.411 -2.811 -0.089 RESID 145 (E): -0.810 0.117 ----- -3.185 -2.366 -0.043 RESID 146 (V): -0.337 -0.479 -2.388 -2.640 -2.268 -1.185 RESID 147 (D): 3.414 -0.276 -2.913 -2.939 -3.416 -0.204 RESID 148 (K): 1.583 -0.439 -2.204 -2.136 -3.287 -0.205 RESID 149 (W): -2.108 -0.202 -1.935 -2.105 -1.019 0.377 RESID 150 (S): -2.478 -0.440 -3.783 -1.248 -2.011 0.058 DATA CS_STAT_INFO N RMS: 3.687 ppm Count: 143 Average Difference: -0.936 +/- 3.579 ppm DATA CS_STAT_INFO HA RMS: 0.520 ppm Count: 138 Average Difference: 0.125 +/- 0.506 ppm DATA CS_STAT_INFO C RMS: 3.085 ppm Count: 127 Average Difference: 2.833 +/- 1.227 ppm DATA CS_STAT_INFO CA RMS: 2.909 ppm Count: 147 Average Difference: 2.609 +/- 1.290 ppm DATA CS_STAT_INFO CB RMS: 3.046 ppm Count: 139 Average Difference: 2.663 +/- 1.484 ppm DATA CS_STAT_INFO HN RMS: 0.795 ppm Count: 143 Average Difference: -0.076 +/- 0.795 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.638 125.638 127.362 -1.724 RESID 3 (A): HA 4.365 4.365 4.645 -0.280 RESID 3 (A): CA 49.298 49.298 52.683 -3.385 RESID 3 (A): CB 16.859 16.859 19.389 -2.530 RESID 3 (A): H 8.325 8.325 8.340 -0.015 RESID 4 (K): N 121.813 121.813 118.324 3.489 RESID 4 (K): HA 4.227 4.227 4.399 -0.172 RESID 4 (K): C 174.574 174.574 175.650 -1.076 RESID 4 (K): CA 53.781 53.781 55.922 -2.141 RESID 4 (K): CB 31.490 31.490 32.472 -0.982 RESID 4 (K): H 8.486 8.486 8.072 0.414 RESID 5 (K): N 129.722 129.722 120.821 8.901 RESID 5 (K): HA 4.518 4.518 4.366 0.152 RESID 5 (K): C 174.720 174.720 176.661 -1.941 RESID 5 (K): CA 54.722 54.722 56.613 -1.891 RESID 5 (K): CB 29.785 29.785 33.320 -3.535 RESID 5 (K): H 10.015 10.015 7.774 2.241 RESID 6 (T): N 126.254 126.254 115.797 10.457 RESID 6 (T): HA 5.654 5.654 5.303 0.351 RESID 6 (T): C 169.926 169.926 173.410 -3.484 RESID 6 (T): CA 60.598 60.598 62.051 -1.453 RESID 6 (T): CB 68.041 68.041 71.137 -3.096 RESID 6 (T): H 8.538 8.538 8.753 -0.215 RESID 7 (L): N 130.775 130.775 126.548 4.227 RESID 7 (L): HA 4.594 4.594 4.679 -0.085 RESID 7 (L): C 170.404 170.404 174.152 -3.748 RESID 7 (L): CA 49.933 49.933 52.663 -2.731 RESID 7 (L): CB 40.728 40.728 45.003 -4.275 RESID 7 (L): H 8.575 8.575 8.359 0.216 RESID 8 (I): N 127.242 127.242 122.676 4.566 RESID 8 (I): HA 4.848 4.848 4.526 0.322 RESID 8 (I): C 170.936 170.936 174.356 -3.420 RESID 8 (I): CA 57.252 57.252 60.159 -2.907 RESID 8 (I): CB 36.935 36.935 40.557 -3.622 RESID 8 (I): H 9.217 9.217 8.063 1.154 RESID 9 (L): N 127.183 127.183 125.258 1.925 RESID 9 (L): HA 5.694 5.694 4.941 0.753 RESID 9 (L): C 173.824 173.824 174.994 -1.170 RESID 9 (L): CA 49.839 49.839 53.086 -3.247 RESID 9 (L): CB 43.963 43.963 46.044 -2.081 RESID 9 (L): H 9.248 9.248 8.411 0.837 RESID 10 (Y): N 113.330 113.330 112.887 0.443 RESID 10 (Y): HA 5.514 5.514 5.152 0.362 RESID 10 (Y): C 167.898 167.898 173.737 -5.839 RESID 10 (Y): CA 52.875 52.875 56.086 -3.211 RESID 10 (Y): CB 38.436 38.436 39.621 -1.185 RESID 10 (Y): H 7.306 7.306 7.967 -0.661 RESID 11 (Y): N 121.297 121.297 124.544 -3.247 RESID 11 (Y): HA 4.762 4.762 5.072 -0.310 RESID 11 (Y): C 169.698 169.698 174.787 -5.089 RESID 11 (Y): CA 54.047 54.047 55.919 -1.872 RESID 11 (Y): CB 40.538 40.538 38.868 1.670 RESID 11 (Y): H 7.891 7.891 8.464 -0.573 RESID 12 (S): N 117.763 117.763 124.450 -6.687 RESID 12 (S): HA 4.679 4.679 4.194 0.485 RESID 12 (S): C 170.075 170.075 173.579 -3.504 RESID 12 (S): CA 53.619 53.619 58.419 -4.800 RESID 12 (S): CB 62.847 62.847 62.896 -0.049 RESID 12 (S): H 7.557 7.557 8.592 -1.035 RESID 13 (W): N 135.232 135.232 130.254 4.978 RESID 13 (W): HA 4.636 4.636 3.992 0.644 RESID 13 (W): C 175.708 175.708 175.512 0.196 RESID 13 (W): CA 58.116 58.116 60.030 -1.914 RESID 13 (W): CB 27.635 27.635 30.023 -2.388 RESID 13 (W): H 9.755 9.755 7.881 1.874 RESID 14 (S): N 113.789 113.789 112.770 1.019 RESID 14 (S): HA 4.223 4.223 4.538 -0.315 RESID 14 (S): C 172.747 172.747 173.954 -1.207 RESID 14 (S): CA 53.828 53.828 58.205 -4.377 RESID 14 (S): CB 60.037 60.037 63.206 -3.168 RESID 14 (S): H 10.026 10.026 8.124 1.902 RESID 15 (G): N 110.489 110.489 111.874 -1.385 RESID 15 (G): CA 44.659 44.659 45.577 -0.918 RESID 15 (G): H 7.391 7.391 8.249 -0.858 RESID 16 (E): N 129.005 129.005 120.523 8.482 RESID 16 (E): HA 4.063 4.063 4.198 -0.135 RESID 16 (E): CA 56.761 56.761 57.673 -0.912 RESID 16 (E): CB 26.412 26.412 29.779 -3.368 RESID 16 (E): H 11.550 11.550 8.509 3.041 RESID 17 (T): N 123.016 123.016 115.880 7.136 RESID 17 (T): HA 4.035 4.035 3.969 0.066 RESID 17 (T): C 173.360 173.360 176.070 -2.710 RESID 17 (T): CA 64.303 64.303 64.903 -0.600 RESID 17 (T): CB 63.999 63.999 68.592 -4.593 RESID 17 (T): H 11.293 11.293 8.004 3.289 RESID 18 (K): N 120.156 120.156 120.823 -0.667 RESID 18 (K): HA 2.856 2.856 3.776 -0.920 RESID 18 (K): C 173.901 173.901 178.093 -4.192 RESID 18 (K): CA 56.834 56.834 59.001 -2.167 RESID 18 (K): CB 29.481 29.481 31.852 -2.371 RESID 18 (K): H 6.940 6.940 8.099 -1.159 RESID 19 (K): N 117.237 117.237 117.796 -0.559 RESID 19 (K): HA 3.923 3.923 3.968 -0.045 RESID 19 (K): CA 56.324 56.324 59.479 -3.155 RESID 19 (K): CB 29.361 29.361 32.194 -2.833 RESID 19 (K): H 7.212 7.212 7.545 -0.333 RESID 20 (M): N 119.268 119.268 114.726 4.542 RESID 20 (M): HA 4.413 4.413 4.328 0.085 RESID 20 (M): C 173.625 173.625 177.401 -3.776 RESID 20 (M): CA 52.261 52.261 57.787 -5.526 RESID 20 (M): CB 26.680 26.680 31.994 -5.314 RESID 20 (M): H 7.600 7.600 7.647 -0.047 RESID 21 (A): N 123.669 123.669 124.337 -0.668 RESID 21 (A): HA 3.482 3.482 3.805 -0.323 RESID 21 (A): C 176.628 176.628 179.073 -2.445 RESID 21 (A): CA 52.374 52.374 54.598 -2.224 RESID 21 (A): CB 16.495 16.495 17.904 -1.409 RESID 21 (A): H 8.738 8.738 7.563 1.175 RESID 22 (E): N 117.242 117.242 117.716 -0.474 RESID 22 (E): HA 3.673 3.673 3.934 -0.261 RESID 22 (E): C 176.698 176.698 179.254 -2.556 RESID 22 (E): CA 56.540 56.540 58.834 -2.294 RESID 22 (E): CB 26.434 26.434 29.246 -2.812 RESID 22 (E): H 7.959 7.959 7.793 0.166 RESID 23 (K): N 123.302 123.302 119.823 3.479 RESID 23 (K): HA 3.821 3.821 4.040 -0.219 RESID 23 (K): C 177.389 177.389 179.143 -1.754 RESID 23 (K): CA 56.922 56.922 59.183 -2.261 RESID 23 (K): CB 29.514 29.514 32.324 -2.810 RESID 23 (K): H 7.703 7.703 7.468 0.235 RESID 24 (I): N 122.208 122.208 120.317 1.891 RESID 24 (I): HA 3.283 3.283 3.630 -0.347 RESID 24 (I): C 174.934 174.934 177.450 -2.516 RESID 24 (I): CA 63.292 63.292 65.081 -1.789 RESID 24 (I): CB 34.738 34.738 37.765 -3.027 RESID 24 (I): H 8.535 8.535 7.698 0.837 RESID 25 (N): N 118.640 118.640 117.335 1.305 RESID 25 (N): HA 4.227 4.227 4.440 -0.213 RESID 25 (N): C 173.530 173.530 176.254 -2.724 RESID 25 (N): CA 52.211 52.211 56.213 -4.002 RESID 25 (N): CB 38.104 38.104 38.837 -0.733 RESID 25 (N): H 8.317 8.317 8.246 0.071 RESID 26 (S): N 111.990 111.990 112.136 -0.146 RESID 26 (S): HA 4.153 4.153 4.642 -0.489 RESID 26 (S): C 172.110 172.110 174.160 -2.050 RESID 26 (S): CA 57.905 57.905 59.349 -1.444 RESID 26 (S): CB 60.655 60.655 63.519 -2.864 RESID 26 (S): H 7.369 7.369 7.831 -0.462 RESID 27 (E): N 120.201 120.201 120.081 0.120 RESID 27 (E): HA 4.101 4.101 4.461 -0.360 RESID 27 (E): C 173.673 173.673 176.688 -3.015 RESID 27 (E): CA 54.235 54.235 56.298 -2.063 RESID 27 (E): CB 26.601 26.601 31.710 -5.109 RESID 27 (E): H 7.451 7.451 7.923 -0.472 RESID 28 (I): N 118.762 118.762 121.670 -2.908 RESID 28 (I): HA 4.199 4.199 4.092 0.107 RESID 28 (I): C 172.487 172.487 176.016 -3.529 RESID 28 (I): CA 57.732 57.732 61.541 -3.809 RESID 28 (I): CB 35.738 35.738 38.992 -3.254 RESID 28 (I): H 7.255 7.255 7.880 -0.625 RESID 29 (K): N 130.563 130.563 126.929 3.634 RESID 29 (K): HA 4.002 4.002 4.434 -0.432 RESID 29 (K): C 174.386 174.386 176.433 -2.047 RESID 29 (K): CA 55.535 55.535 56.088 -0.553 RESID 29 (K): CB 29.586 29.586 33.411 -3.825 RESID 29 (K): H 8.564 8.564 8.848 -0.284 RESID 30 (D): N 119.357 119.357 119.633 -0.276 RESID 30 (D): HA 4.402 4.402 4.340 0.062 RESID 30 (D): C 172.570 172.570 175.648 -3.078 RESID 30 (D): CA 53.436 53.436 55.124 -1.688 RESID 30 (D): CB 36.744 36.744 39.422 -2.678 RESID 30 (D): H 8.920 8.920 8.847 0.073 RESID 31 (S): N 114.019 114.019 114.727 -0.708 RESID 31 (S): HA 4.782 4.782 4.746 0.036 RESID 31 (S): C 171.150 171.150 175.192 -4.042 RESID 31 (S): CA 55.551 55.551 59.560 -4.009 RESID 31 (S): CB 62.259 62.259 64.434 -2.175 RESID 31 (S): H 8.006 8.006 8.098 -0.092 RESID 32 (E): N 121.455 121.455 119.758 1.697 RESID 32 (E): HA 4.740 4.740 4.660 0.080 RESID 32 (E): C 171.185 171.185 174.445 -3.260 RESID 32 (E): CA 52.081 52.081 55.630 -3.550 RESID 32 (E): CB 30.827 30.827 32.974 -2.147 RESID 32 (E): H 8.145 8.145 8.201 -0.056 RESID 33 (L): N 126.176 126.176 120.227 5.949 RESID 33 (L): HA 5.306 5.306 4.818 0.488 RESID 33 (L): C 173.365 173.365 175.098 -1.733 RESID 33 (L): CA 51.440 51.440 54.787 -3.347 RESID 33 (L): CB 43.635 43.635 44.588 -0.953 RESID 33 (L): H 8.589 8.589 8.415 0.174 RESID 34 (K): N 127.200 127.200 125.590 1.610 RESID 34 (K): HA 4.596 4.596 4.943 -0.347 RESID 34 (K): C 169.622 169.622 174.778 -5.156 RESID 34 (K): CA 52.329 52.329 54.222 -1.893 RESID 34 (K): CB 34.200 34.200 36.853 -2.653 RESID 34 (K): H 9.380 9.380 8.976 0.404 RESID 35 (E): N 122.324 122.324 118.700 3.624 RESID 35 (E): HA 3.333 3.333 5.468 -2.135 RESID 35 (E): C 172.734 172.734 175.319 -2.585 RESID 35 (E): CA 52.612 52.612 54.636 -2.023 RESID 35 (E): CB 29.319 29.319 33.354 -4.035 RESID 35 (E): H 8.094 8.094 8.533 -0.439 RESID 36 (V): N 126.781 126.781 122.142 4.639 RESID 36 (V): HA 3.839 3.839 4.374 -0.535 RESID 36 (V): C 171.482 171.482 175.083 -3.601 RESID 36 (V): CA 59.405 59.405 61.491 -2.086 RESID 36 (V): CB 29.348 29.348 31.914 -2.566 RESID 36 (V): H 8.660 8.660 8.787 -0.127 RESID 37 (K): N 126.065 126.065 125.460 0.605 RESID 37 (K): HA 4.965 4.965 4.533 0.432 RESID 37 (K): C 173.187 173.187 175.919 -2.732 RESID 37 (K): CA 52.280 52.280 55.549 -3.269 RESID 37 (K): CB 32.921 32.921 33.663 -0.742 RESID 37 (K): H 7.809 7.809 8.521 -0.713 RESID 38 (V): N 111.020 111.020 114.989 -3.969 RESID 38 (V): HA 4.824 4.824 4.982 -0.158 RESID 38 (V): C 173.604 173.604 175.994 -2.390 RESID 38 (V): CA 56.383 56.383 58.314 -1.931 RESID 38 (V): CB 32.376 32.376 33.358 -0.982 RESID 38 (V): H 8.305 8.305 8.068 0.237 RESID 39 (S): N 117.887 117.887 115.676 2.211 RESID 39 (S): HA 4.183 4.183 4.268 -0.085 RESID 39 (S): C 173.538 173.538 174.112 -0.574 RESID 39 (S): CA 56.279 56.279 59.217 -2.938 RESID 39 (S): CB 60.537 60.537 63.291 -2.754 RESID 39 (S): H 8.847 8.847 8.420 0.427 RESID 40 (E): N 126.316 126.316 120.523 5.793 RESID 40 (E): HA 4.154 4.154 4.366 -0.212 RESID 40 (E): C 174.586 174.586 176.276 -1.690 RESID 40 (E): CA 55.812 55.812 55.866 -0.054 RESID 40 (E): CB 26.720 26.720 30.381 -3.661 RESID 40 (E): H 9.049 9.049 8.338 0.711 RESID 41 (G): N 112.494 112.494 113.270 -0.776 RESID 41 (G): C 171.994 171.994 174.992 -2.998 RESID 41 (G): CA 42.462 42.462 45.890 -3.428 RESID 41 (G): H 8.780 8.780 8.807 -0.027 RESID 42 (T): N 118.631 118.631 114.745 3.886 RESID 42 (T): HA 3.582 3.582 3.985 -0.403 RESID 42 (T): C 171.225 171.225 173.620 -2.395 RESID 42 (T): CA 64.104 64.104 63.634 0.470 RESID 42 (T): CB 65.914 65.914 68.886 -2.972 RESID 42 (T): H 7.737 7.737 8.267 -0.530 RESID 43 (F): N 116.279 116.279 114.375 1.904 RESID 43 (F): HA 5.020 5.020 4.917 0.103 RESID 43 (F): C 170.141 170.141 173.369 -3.228 RESID 43 (F): CA 52.472 52.472 54.840 -2.368 RESID 43 (F): CB 37.385 37.385 40.372 -2.987 RESID 43 (F): H 8.114 8.114 7.239 0.875 RESID 44 (D): N 121.513 121.513 120.675 0.838 RESID 44 (D): HA 4.851 4.851 4.958 -0.107 RESID 44 (D): CA 50.212 50.212 52.753 -2.541 RESID 44 (D): CB 44.385 44.385 43.438 0.947 RESID 44 (D): H 7.774 7.774 8.610 -0.836 RESID 45 (A): N 125.663 125.663 121.690 3.973 RESID 45 (A): HA 4.211 4.211 4.802 -0.591 RESID 45 (A): C 175.139 175.139 177.088 -1.949 RESID 45 (A): CA 51.436 51.436 52.169 -0.733 RESID 45 (A): CB 16.232 16.232 19.628 -3.396 RESID 45 (A): H 8.324 8.324 8.216 0.108 RESID 46 (D): N 119.288 119.288 119.360 -0.072 RESID 46 (D): HA 4.825 4.825 4.555 0.270 RESID 46 (D): C 175.013 175.013 176.512 -1.499 RESID 46 (D): CA 51.161 51.161 53.825 -2.664 RESID 46 (D): CB 41.233 41.233 42.192 -0.959 RESID 46 (D): H 9.618 9.618 7.957 1.661 RESID 47 (M): N 127.347 127.347 112.484 14.863 RESID 47 (M): HA 3.456 3.456 4.662 -1.206 RESID 47 (M): C 173.605 173.605 175.967 -2.362 RESID 47 (M): CA 56.699 56.699 55.567 1.132 RESID 47 (M): CB 29.930 29.930 34.850 -4.920 RESID 47 (M): H 9.178 9.178 7.850 1.328 RESID 48 (Y): N 121.040 121.040 118.025 3.015 RESID 48 (Y): HA 3.872 3.872 4.718 -0.846 RESID 48 (Y): CA 58.712 58.712 58.754 -0.042 RESID 48 (Y): CB 33.638 33.638 37.413 -3.776 RESID 48 (Y): H 7.881 7.881 7.109 0.772 RESID 49 (K): N 121.754 121.754 121.530 0.224 RESID 49 (K): HA 4.105 4.105 4.151 -0.046 RESID 49 (K): CA 56.385 56.385 59.599 -3.213 RESID 49 (K): CB 29.164 29.164 31.956 -2.792 RESID 49 (K): H 8.365 8.365 7.565 0.800 RESID 50 (T): N 117.557 117.557 108.440 9.117 RESID 50 (T): HA 3.586 3.586 4.151 -0.565 RESID 50 (T): CA 65.634 65.634 64.967 0.667 RESID 50 (T): CB 65.904 65.904 67.790 -1.886 RESID 50 (T): H 8.007 8.007 8.420 -0.413 RESID 51 (S): N 115.110 115.110 117.136 -2.026 RESID 51 (S): HA 3.974 3.974 4.609 -0.635 RESID 51 (S): CA 59.042 59.042 60.874 -1.832 RESID 51 (S): CB 59.835 59.835 63.150 -3.315 RESID 51 (S): H 7.606 7.606 7.772 -0.166 RESID 52 (D): N 119.713 119.713 123.215 -3.502 RESID 52 (D): HA 4.308 4.308 4.615 -0.307 RESID 52 (D): CA 54.526 54.526 56.543 -2.017 RESID 52 (D): CB 37.688 37.688 41.335 -3.647 RESID 52 (D): H 7.552 7.552 7.834 -0.282 RESID 53 (I): N 121.982 121.982 120.756 1.226 RESID 53 (I): HA 3.722 3.722 3.588 0.134 RESID 53 (I): C 175.325 175.325 177.852 -2.527 RESID 53 (I): CA 62.544 62.544 65.763 -3.219 RESID 53 (I): CB 36.699 36.699 38.025 -1.326 RESID 53 (I): H 7.815 7.815 7.602 0.213 RESID 54 (A): N 121.552 121.552 119.488 2.064 RESID 54 (A): HA 4.317 4.317 4.067 0.250 RESID 54 (A): C 177.475 177.475 178.447 -0.972 RESID 54 (A): CA 52.022 52.022 53.791 -1.769 RESID 54 (A): CB 15.984 15.984 18.861 -2.877 RESID 54 (A): H 8.332 8.332 8.103 0.229 RESID 55 (L): N 117.176 117.176 119.827 -2.651 RESID 55 (L): HA 3.934 3.934 4.159 -0.225 RESID 55 (L): C 176.532 176.532 178.390 -1.858 RESID 55 (L): CA 55.331 55.331 56.685 -1.355 RESID 55 (L): CB 38.428 38.428 42.595 -4.167 RESID 55 (L): H 8.195 8.195 7.377 0.818 RESID 56 (D): N 120.056 120.056 120.865 -0.809 RESID 56 (D): HA 4.467 4.467 4.255 0.212 RESID 56 (D): C 176.585 176.585 178.567 -1.982 RESID 56 (D): CA 54.550 54.550 58.040 -3.490 RESID 56 (D): CB 38.305 38.305 40.552 -2.247 RESID 56 (D): H 7.806 7.806 8.623 -0.817 RESID 57 (Q): N 120.020 120.020 115.294 4.726 RESID 57 (Q): HA 4.123 4.123 4.341 -0.218 RESID 57 (Q): C 175.689 175.689 177.310 -1.621 RESID 57 (Q): CA 54.405 54.405 57.088 -2.683 RESID 57 (Q): CB 23.769 23.769 28.763 -4.994 RESID 57 (Q): H 7.661 7.661 7.573 0.088 RESID 58 (I): N 120.644 120.644 118.812 1.832 RESID 58 (I): HA 3.576 3.576 4.377 -0.801 RESID 58 (I): C 176.237 176.237 177.130 -0.893 RESID 58 (I): CA 62.506 62.506 62.722 -0.216 RESID 58 (I): CB 36.029 36.029 38.937 -2.908 RESID 58 (I): H 8.228 8.228 7.547 0.681 RESID 59 (Q): N 115.498 115.498 117.972 -2.474 RESID 59 (Q): HA 4.142 4.142 4.190 -0.048 RESID 59 (Q): C 173.781 173.781 177.285 -3.504 RESID 59 (Q): CA 53.982 53.982 57.395 -3.413 RESID 59 (Q): CB 26.611 26.611 29.717 -3.106 RESID 59 (Q): H 8.331 8.331 8.390 -0.059 RESID 60 (G): N 106.623 106.623 104.914 1.709 RESID 60 (G): C 172.068 172.068 174.864 -2.796 RESID 60 (G): CA 42.873 42.873 44.997 -2.124 RESID 60 (G): H 7.611 7.611 8.046 -0.435 RESID 61 (N): N 117.691 117.691 117.931 -0.240 RESID 61 (N): HA 4.544 4.544 4.676 -0.132 RESID 61 (N): C 171.946 171.946 175.361 -3.415 RESID 61 (N): CA 51.569 51.569 54.001 -2.432 RESID 61 (N): CB 36.360 36.360 39.091 -2.731 RESID 61 (N): H 8.151 8.151 8.641 -0.490 RESID 62 (K): N 118.289 118.289 118.470 -0.181 RESID 62 (K): HA 4.328 4.328 4.548 -0.220 RESID 62 (K): C 171.773 171.773 174.743 -2.970 RESID 62 (K): CA 51.296 51.296 54.936 -3.640 RESID 62 (K): CB 34.683 34.683 35.634 -0.951 RESID 62 (K): H 7.242 7.242 7.587 -0.345 RESID 63 (D): N 119.888 119.888 120.298 -0.410 RESID 63 (D): HA 4.416 4.416 4.185 0.231 RESID 63 (D): C 174.476 174.476 175.506 -1.030 RESID 63 (D): CA 51.461 51.461 53.042 -1.581 RESID 63 (D): CB 38.515 38.515 40.781 -2.266 RESID 63 (D): H 8.230 8.230 8.204 0.026 RESID 64 (F): N 119.789 119.789 116.633 3.156 RESID 64 (F): HA 3.816 3.816 4.415 -0.599 RESID 64 (F): CA 56.250 56.250 55.100 1.150 RESID 64 (F): CB 35.034 35.034 37.719 -2.685 RESID 64 (F): H 8.428 8.428 7.100 1.328 RESID 65 (P): HA 4.313 4.313 4.535 -0.222 RESID 65 (P): C 173.975 173.975 176.329 -2.354 RESID 65 (P): CA 60.056 60.056 62.598 -2.542 RESID 65 (P): CB 29.520 29.520 32.447 -2.927 RESID 66 (E): N 121.326 121.326 120.372 0.954 RESID 66 (E): HA 4.233 4.233 4.292 -0.059 RESID 66 (E): C 173.978 173.978 175.411 -1.433 RESID 66 (E): CA 53.531 53.531 56.573 -3.042 RESID 66 (E): CB 27.700 27.700 30.227 -2.527 RESID 66 (E): H 8.225 8.225 8.575 -0.350 RESID 67 (I): N 113.897 113.897 115.314 -1.417 RESID 67 (I): HA 5.169 5.169 5.045 0.124 RESID 67 (I): C 172.791 172.791 175.208 -2.417 RESID 67 (I): CA 56.275 56.275 58.674 -2.399 RESID 67 (I): CB 39.016 39.016 42.157 -3.141 RESID 67 (I): H 8.366 8.366 8.156 0.210 RESID 68 (Q): N 121.654 121.654 119.453 2.201 RESID 68 (Q): HA 4.519 4.519 4.584 -0.065 RESID 68 (Q): C 171.562 171.562 175.003 -3.441 RESID 68 (Q): CA 52.313 52.313 54.329 -2.016 RESID 68 (Q): CB 26.785 26.785 29.095 -2.310 RESID 68 (Q): H 8.763 8.763 8.369 0.394 RESID 69 (L): N 125.289 125.289 120.747 4.542 RESID 69 (L): HA 4.519 4.519 4.566 -0.047 RESID 69 (L): C 172.567 172.567 175.847 -3.280 RESID 69 (L): CA 51.797 51.797 54.888 -3.091 RESID 69 (L): CB 42.742 42.742 43.257 -0.515 RESID 69 (L): H 7.996 7.996 7.691 0.305 RESID 70 (D): N 123.170 123.170 122.255 0.915 RESID 70 (D): HA 4.406 4.406 4.744 -0.338 RESID 70 (D): C 171.978 171.978 175.333 -3.355 RESID 70 (D): CA 51.682 51.682 53.529 -1.847 RESID 70 (D): CB 38.729 38.729 41.864 -3.135 RESID 70 (D): H 8.278 8.278 8.420 -0.142 RESID 71 (N): N 117.524 117.524 118.789 -1.265 RESID 71 (N): HA 4.327 4.327 4.774 -0.447 RESID 71 (N): C 171.825 171.825 174.285 -2.460 RESID 71 (N): CA 51.657 51.657 52.917 -1.260 RESID 71 (N): CB 35.230 35.230 38.905 -3.675 RESID 71 (N): H 8.372 8.372 8.394 -0.022 RESID 72 (I): N 124.515 124.515 124.585 -0.070 RESID 72 (I): HA 3.929 3.929 4.093 -0.164 RESID 72 (I): C 171.607 171.607 174.140 -2.533 RESID 72 (I): CA 57.289 57.289 59.467 -2.178 RESID 72 (I): CB 38.760 38.760 41.612 -2.852 RESID 72 (I): H 7.653 7.653 7.826 -0.173 RESID 73 (D): N 125.182 125.182 123.997 1.185 RESID 73 (D): HA 4.628 4.628 4.471 0.157 RESID 73 (D): C 173.980 173.980 176.050 -2.070 RESID 73 (D): CA 49.214 49.214 54.480 -5.266 RESID 73 (D): CB 36.902 36.902 41.145 -4.243 RESID 73 (D): H 8.382 8.382 8.525 -0.143 RESID 74 (Y): N 123.092 123.092 124.571 -1.479 RESID 74 (Y): HA 3.865 3.865 4.686 -0.821 RESID 74 (Y): C 173.582 173.582 176.272 -2.690 RESID 74 (Y): CA 59.486 59.486 57.749 1.737 RESID 74 (Y): CB 34.808 34.808 38.150 -3.341 RESID 74 (Y): H 7.348 7.348 8.692 -1.344 RESID 75 (N): N 109.447 109.447 117.694 -8.247 RESID 75 (N): HA 4.925 4.925 4.615 0.310 RESID 75 (N): C 172.570 172.570 175.937 -3.367 RESID 75 (N): CA 52.618 52.618 54.200 -1.582 RESID 75 (N): CB 35.534 35.534 38.536 -3.002 RESID 75 (N): H 8.040 8.040 8.219 -0.179 RESID 76 (N): N 117.411 117.411 117.469 -0.058 RESID 76 (N): HA 4.454 4.454 4.585 -0.131 RESID 76 (N): C 171.155 171.155 173.511 -2.356 RESID 76 (N): CA 50.934 50.934 52.743 -1.809 RESID 76 (N): CB 35.658 35.658 37.512 -1.854 RESID 76 (N): H 7.750 7.750 8.139 -0.389 RESID 77 (Y): N 116.878 116.878 118.004 -1.126 RESID 77 (Y): HA 4.354 4.354 4.583 -0.229 RESID 77 (Y): C 172.224 172.224 174.019 -1.795 RESID 77 (Y): CA 55.240 55.240 57.165 -1.925 RESID 77 (Y): CB 37.113 37.113 41.438 -4.325 RESID 77 (Y): H 7.789 7.789 7.179 0.610 RESID 78 (D): N 121.352 121.352 121.369 -0.017 RESID 78 (D): HA 4.797 4.797 4.562 0.235 RESID 78 (D): C 172.623 172.623 175.483 -2.860 RESID 78 (D): CA 53.190 53.190 56.209 -3.019 RESID 78 (D): CB 41.035 41.035 42.738 -1.703 RESID 78 (D): H 9.036 9.036 8.839 0.197 RESID 79 (L): N 123.073 123.073 117.363 5.710 RESID 79 (L): HA 5.108 5.108 5.196 -0.088 RESID 79 (L): C 170.730 170.730 174.432 -3.702 RESID 79 (L): CA 51.257 51.257 53.770 -2.514 RESID 79 (L): CB 42.284 42.284 45.795 -3.511 RESID 79 (L): H 7.877 7.877 7.738 0.139 RESID 80 (I): N 126.348 126.348 123.092 3.256 RESID 80 (I): HA 5.069 5.069 4.694 0.375 RESID 80 (I): C 171.584 171.584 174.225 -2.641 RESID 80 (I): CA 57.415 57.415 60.091 -2.676 RESID 80 (I): CB 37.998 37.998 41.104 -3.106 RESID 80 (I): H 8.704 8.704 8.140 0.564 RESID 81 (L): N 126.303 126.303 126.468 -0.165 RESID 81 (L): HA 5.123 5.123 4.621 0.502 RESID 81 (L): C 172.779 172.779 175.540 -2.761 RESID 81 (L): CA 49.509 49.509 53.936 -4.427 RESID 81 (L): CB 41.715 41.715 44.647 -2.932 RESID 81 (L): H 9.202 9.202 8.632 0.570 RESID 82 (I): N 120.931 120.931 119.343 1.588 RESID 82 (I): HA 4.847 4.847 4.479 0.368 RESID 82 (I): C 172.796 172.796 174.380 -1.584 RESID 82 (I): CA 56.881 56.881 59.516 -2.635 RESID 82 (I): CB 37.797 37.797 43.041 -5.244 RESID 82 (I): H 8.846 8.846 7.669 1.177 RESID 83 (G): N 120.905 120.905 109.110 11.795 RESID 83 (G): CA 40.557 40.557 44.427 -3.870 RESID 83 (G): H 9.558 9.558 8.328 1.230 RESID 84 (S): N 116.601 116.601 114.250 2.351 RESID 84 (S): HA 5.476 5.476 5.259 0.217 RESID 84 (S): CA 51.324 51.324 56.058 -4.734 RESID 84 (S): CB 64.271 64.271 65.236 -0.965 RESID 84 (S): H 7.533 7.533 8.182 -0.649 RESID 85 (P): HA 5.163 5.163 4.450 0.713 RESID 85 (P): C 175.590 175.590 176.331 -0.741 RESID 85 (P): CA 58.883 58.883 62.623 -3.740 RESID 85 (P): CB 30.474 30.474 31.985 -1.511 RESID 86 (V): N 116.295 116.295 122.802 -6.507 RESID 86 (V): HA 3.821 3.821 4.496 -0.675 RESID 86 (V): C 172.692 172.692 176.124 -3.432 RESID 86 (V): CA 59.812 59.812 62.532 -2.720 RESID 86 (V): CB 30.083 30.083 30.755 -0.672 RESID 86 (V): H 7.246 7.246 8.222 -0.976 RESID 87 (W): N 131.042 131.042 128.597 2.445 RESID 87 (W): HA 4.311 4.311 4.468 -0.157 RESID 87 (W): C 173.323 173.323 177.299 -3.976 RESID 87 (W): CA 50.887 50.887 58.025 -7.138 RESID 87 (W): CB 27.310 27.310 30.814 -3.504 RESID 87 (W): H 9.555 9.555 8.132 1.423 RESID 88 (S): N 122.660 122.660 116.621 6.039 RESID 88 (S): HA 4.582 4.582 4.156 0.426 RESID 88 (S): C 172.096 172.096 174.745 -2.649 RESID 88 (S): CA 55.391 55.391 60.260 -4.869 RESID 88 (S): CB 57.813 57.813 60.926 -3.113 RESID 88 (S): H 10.257 10.257 9.048 1.209 RESID 89 (G): N 128.381 128.381 108.619 19.762 RESID 89 (G): CA 42.629 42.629 45.100 -2.471 RESID 89 (G): H 6.372 6.372 8.346 -1.974 RESID 90 (Y): N 120.345 120.345 116.145 4.200 RESID 90 (Y): HA 4.189 4.189 4.830 -0.641 RESID 90 (Y): CA 53.549 53.549 52.828 0.721 RESID 90 (Y): CB 37.195 37.195 38.276 -1.081 RESID 90 (Y): H 8.113 8.113 7.334 0.779 RESID 91 (P): HA 4.834 4.834 4.586 0.248 RESID 91 (P): C 170.911 170.911 177.260 -6.349 RESID 91 (P): CA 58.835 58.835 62.314 -3.479 RESID 91 (P): CB 26.070 26.070 32.392 -6.322 RESID 92 (A): N 120.629 120.629 123.765 -3.136 RESID 92 (A): HA 3.619 3.619 4.121 -0.502 RESID 92 (A): C 176.782 176.782 176.646 0.136 RESID 92 (A): CA 49.417 49.417 50.830 -1.413 RESID 92 (A): CB 15.516 15.516 16.962 -1.446 RESID 92 (A): H 7.554 7.554 8.785 -1.231 RESID 93 (T): N 112.558 112.558 109.373 3.185 RESID 93 (T): CB 64.173 64.173 67.407 -3.234 RESID 93 (T): H 6.730 6.730 7.809 -1.079 RESID 94 (P): HA 3.859 3.859 4.515 -0.656 RESID 94 (P): C 173.309 173.309 177.582 -4.273 RESID 94 (P): CA 63.063 63.063 64.680 -1.617 RESID 94 (P): CB 29.279 29.279 32.004 -2.725 RESID 95 (I): N 111.014 111.014 118.090 -7.076 RESID 95 (I): HA 3.605 3.605 4.188 -0.583 RESID 95 (I): C 174.302 174.302 177.648 -3.346 RESID 95 (I): CA 57.181 57.181 61.180 -3.999 RESID 95 (I): CB 31.783 31.783 36.680 -4.897 RESID 95 (I): H 7.995 7.995 8.194 -0.199 RESID 96 (K): N 123.208 123.208 122.327 0.881 RESID 96 (K): HA 3.092 3.092 3.950 -0.858 RESID 96 (K): C 174.451 174.451 178.785 -4.334 RESID 96 (K): CA 57.041 57.041 59.532 -2.491 RESID 96 (K): CB 28.747 28.747 31.573 -2.826 RESID 96 (K): H 6.928 6.928 7.720 -0.792 RESID 97 (T): N 113.320 113.320 114.074 -0.754 RESID 97 (T): HA 3.436 3.436 3.358 0.078 RESID 97 (T): C 173.221 173.221 176.446 -3.225 RESID 97 (T): CA 62.710 62.710 65.516 -2.806 RESID 97 (T): CB 65.562 65.562 68.219 -2.657 RESID 97 (T): H 6.325 6.325 7.634 -1.309 RESID 98 (L): N 120.963 120.963 122.334 -1.371 RESID 98 (L): HA 3.625 3.625 3.987 -0.362 RESID 98 (L): C 174.713 174.713 179.051 -4.338 RESID 98 (L): CA 55.514 55.514 57.656 -2.142 RESID 98 (L): CB 39.728 39.728 41.883 -2.155 RESID 98 (L): H 7.536 7.536 7.536 -0.000 RESID 99 (L): N 118.859 118.859 119.353 -0.494 RESID 99 (L): HA 3.672 3.672 3.551 0.121 RESID 99 (L): C 177.458 177.458 178.548 -1.090 RESID 99 (L): CA 55.145 55.145 58.181 -3.037 RESID 99 (L): CB 38.857 38.857 41.470 -2.613 RESID 99 (L): H 8.179 8.179 8.440 -0.261 RESID 100 (D): N 118.703 118.703 117.170 1.533 RESID 100 (D): HA 4.221 4.221 4.330 -0.109 RESID 100 (D): C 176.472 176.472 178.463 -1.991 RESID 100 (D): CA 54.307 54.307 56.825 -2.518 RESID 100 (D): CB 37.358 37.358 40.796 -3.438 RESID 100 (D): H 7.867 7.867 7.559 0.308 RESID 101 (Q): N 117.829 117.829 115.462 2.367 RESID 101 (Q): HA 4.200 4.200 4.292 -0.092 RESID 101 (Q): C 174.508 174.508 176.740 -2.232 RESID 101 (Q): CA 54.688 54.688 57.149 -2.461 RESID 101 (Q): CB 25.597 25.597 29.816 -4.219 RESID 101 (Q): H 7.597 7.597 7.717 -0.120 RESID 102 (M): N 118.406 118.406 111.391 7.015 RESID 102 (M): HA 3.864 3.864 5.014 -1.150 RESID 102 (M): C 172.820 172.820 176.553 -3.733 RESID 102 (M): CA 53.298 53.298 55.166 -1.868 RESID 102 (M): CB 31.207 31.207 34.009 -2.802 RESID 102 (M): H 7.434 7.434 7.566 -0.132 RESID 103 (K): N 115.889 115.889 123.084 -7.195 RESID 103 (K): HA 3.919 3.919 3.852 0.067 RESID 103 (K): C 173.938 173.938 176.951 -3.013 RESID 103 (K): CA 56.437 56.437 59.141 -2.704 RESID 103 (K): CB 29.263 29.263 31.366 -2.103 RESID 103 (K): H 6.881 6.881 7.713 -0.832 RESID 104 (N): N 114.951 114.951 114.361 0.590 RESID 104 (N): HA 4.731 4.731 4.798 -0.067 RESID 104 (N): C 172.617 172.617 175.265 -2.648 RESID 104 (N): CA 50.266 50.266 53.369 -3.103 RESID 104 (N): CB 35.783 35.783 38.644 -2.861 RESID 104 (N): H 8.493 8.493 7.939 0.554 RESID 105 (Y): N 122.680 122.680 120.777 1.903 RESID 105 (Y): HA 4.562 4.562 4.217 0.345 RESID 105 (Y): CA 55.433 55.433 60.434 -5.001 RESID 105 (Y): CB 35.832 35.832 38.394 -2.562 RESID 105 (Y): H 8.217 8.217 7.999 0.218 RESID 106 (R): N 128.872 128.872 125.712 3.160 RESID 106 (R): HA 4.265 4.265 4.500 -0.235 RESID 106 (R): CA 52.982 52.982 55.233 -2.251 RESID 106 (R): CB 28.130 28.130 33.516 -5.386 RESID 106 (R): H 8.801 8.801 8.544 0.257 RESID 107 (G): CA 42.401 42.401 44.619 -2.218 RESID 108 (E): N 117.000 117.000 123.070 -6.070 RESID 108 (E): HA 4.626 4.626 4.499 0.127 RESID 108 (E): C 174.125 174.125 175.320 -1.195 RESID 108 (E): CA 53.788 53.788 56.108 -2.320 RESID 108 (E): CB 30.440 30.440 32.142 -1.702 RESID 108 (E): H 7.514 7.514 8.112 -0.598 RESID 109 (V): N 123.398 123.398 120.488 2.910 RESID 109 (V): HA 5.337 5.337 5.240 0.097 RESID 109 (V): C 170.606 170.606 173.941 -3.335 RESID 109 (V): CA 57.280 57.280 60.211 -2.931 RESID 109 (V): CB 32.657 32.657 36.523 -3.866 RESID 109 (V): H 8.942 8.942 7.989 0.953 RESID 110 (A): N 127.905 127.905 124.948 2.957 RESID 110 (A): HA 4.627 4.627 4.666 -0.039 RESID 110 (A): C 173.195 173.195 175.082 -1.887 RESID 110 (A): CA 47.346 47.346 49.789 -2.443 RESID 110 (A): CB 18.325 18.325 22.117 -3.792 RESID 110 (A): H 8.776 8.776 7.955 0.821 RESID 111 (S): N 110.523 110.523 115.299 -4.776 RESID 111 (S): HA 5.562 5.562 4.682 0.880 RESID 111 (S): C 170.719 170.719 172.874 -2.155 RESID 111 (S): CA 51.314 51.314 57.073 -5.759 RESID 111 (S): CB 61.907 61.907 63.061 -1.154 RESID 111 (S): H 7.480 7.480 7.684 -0.204 RESID 112 (F): N 125.567 125.567 122.613 2.954 RESID 112 (F): HA 6.356 6.356 5.295 1.061 RESID 112 (F): C 169.536 169.536 174.564 -5.028 RESID 112 (F): CA 50.371 50.371 54.255 -3.884 RESID 112 (F): CB 39.788 39.788 38.715 1.073 RESID 112 (F): H 7.848 7.848 7.432 0.416 RESID 113 (F): N 115.065 115.065 118.327 -3.262 RESID 113 (F): HA 6.104 6.104 5.120 0.984 RESID 113 (F): C 173.006 173.006 177.469 -4.463 RESID 113 (F): CA 50.262 50.262 56.580 -6.318 RESID 113 (F): CB 38.749 38.749 40.702 -1.953 RESID 113 (F): H 7.361 7.361 8.481 -1.120 RESID 114 (T): N 108.014 108.014 110.896 -2.882 RESID 114 (T): HA 4.999 4.999 4.838 0.161 RESID 114 (T): C 169.874 169.874 174.712 -4.838 RESID 114 (T): CA 56.500 56.500 61.067 -4.567 RESID 114 (T): CB 68.809 68.809 70.157 -1.348 RESID 114 (T): H 7.867 7.867 8.759 -0.892 RESID 115 (S): N 115.049 115.049 118.060 -3.011 RESID 115 (S): HA 5.613 5.613 4.310 1.303 RESID 115 (S): C 171.247 171.247 174.597 -3.350 RESID 115 (S): CA 54.830 54.830 58.571 -3.741 RESID 115 (S): CB 63.992 63.992 63.876 0.116 RESID 115 (S): H 8.970 8.970 7.857 1.113 RESID 116 (A): N 122.671 122.671 123.853 -1.182 RESID 116 (A): HA 4.985 4.985 4.328 0.657 RESID 116 (A): C 176.180 176.180 177.245 -1.065 RESID 116 (A): CA 49.200 49.200 51.282 -2.082 RESID 116 (A): CB 15.995 15.995 17.011 -1.016 RESID 116 (A): H 8.963 8.963 8.842 0.121 RESID 117 (G): N 107.387 107.387 106.992 0.395 RESID 117 (G): C 172.528 172.528 172.863 -0.335 RESID 117 (G): CA 43.732 43.732 45.433 -1.701 RESID 117 (G): H 9.340 9.340 8.357 0.983 RESID 118 (T): N 113.481 113.481 109.732 3.749 RESID 118 (T): HA 4.651 4.651 4.342 0.309 RESID 118 (T): C 172.067 172.067 174.405 -2.338 RESID 118 (T): CA 57.357 57.357 60.031 -2.674 RESID 118 (T): CB 69.475 69.475 70.089 -0.614 RESID 118 (T): H 9.373 9.373 7.245 2.128 RESID 119 (N): N 113.202 113.202 117.975 -4.773 RESID 119 (N): HA 4.618 4.618 4.240 0.378 RESID 119 (N): C 173.114 173.114 176.162 -3.048 RESID 119 (N): CA 51.684 51.684 55.201 -3.517 RESID 119 (N): CB 33.730 33.730 36.947 -3.216 RESID 119 (N): H 8.908 8.908 8.905 0.003 RESID 120 (H): N 117.315 117.315 117.432 -0.117 RESID 120 (H): HA 3.786 3.786 3.803 -0.017 RESID 120 (H): C 174.381 174.381 177.078 -2.697 RESID 120 (H): CA 54.516 54.516 58.681 -4.165 RESID 120 (H): CB 26.504 26.504 29.366 -2.861 RESID 120 (H): H 8.074 8.074 8.376 -0.302 RESID 121 (K): N 118.678 118.678 120.252 -1.574 RESID 121 (K): HA 3.834 3.834 4.113 -0.279 RESID 121 (K): C 176.564 176.564 178.525 -1.961 RESID 121 (K): CA 57.295 57.295 59.799 -2.504 RESID 121 (K): CB 28.942 28.942 32.410 -3.468 RESID 121 (K): H 8.336 8.336 8.447 -0.111 RESID 122 (A): N 122.146 122.146 121.280 0.866 RESID 122 (A): HA 3.695 3.695 4.287 -0.592 RESID 122 (A): C 175.163 175.163 179.883 -4.720 RESID 122 (A): CA 51.692 51.692 54.767 -3.075 RESID 122 (A): CB 15.718 15.718 18.009 -2.291 RESID 122 (A): H 7.584 7.584 8.167 -0.583 RESID 123 (Y): N 119.730 119.730 120.269 -0.539 RESID 123 (Y): HA 3.153 3.153 4.338 -1.185 RESID 123 (Y): C 174.340 174.340 178.140 -3.800 RESID 123 (Y): CA 60.398 60.398 61.294 -0.896 RESID 123 (Y): CB 34.663 34.663 38.546 -3.883 RESID 123 (Y): H 7.317 7.317 7.885 -0.568 RESID 124 (V): N 118.649 118.649 118.967 -0.318 RESID 124 (V): HA 3.202 3.202 3.733 -0.531 RESID 124 (V): C 175.603 175.603 178.515 -2.912 RESID 124 (V): CA 64.680 64.680 67.350 -2.670 RESID 124 (V): CB 29.289 29.289 31.578 -2.289 RESID 124 (V): H 7.799 7.799 8.116 -0.317 RESID 125 (S): N 114.475 114.475 112.841 1.634 RESID 125 (S): HA 4.032 4.032 4.299 -0.267 RESID 125 (S): C 174.849 174.849 176.197 -1.348 RESID 125 (S): CA 59.002 59.002 61.810 -2.808 RESID 125 (S): CB 59.613 59.613 62.835 -3.222 RESID 125 (S): H 7.766 7.766 8.198 -0.432 RESID 126 (H): N 119.326 119.326 121.215 -1.889 RESID 126 (H): HA 4.127 4.127 4.664 -0.537 RESID 126 (H): C 172.865 172.865 177.469 -4.604 RESID 126 (H): CA 55.706 55.706 58.945 -3.239 RESID 126 (H): CB 25.993 25.993 31.070 -5.077 RESID 126 (H): H 8.569 8.569 7.958 0.611 RESID 127 (F): N 121.044 121.044 121.796 -0.752 RESID 127 (F): HA 3.174 3.174 4.280 -1.106 RESID 127 (F): C 173.378 173.378 176.970 -3.592 RESID 127 (F): CA 60.867 60.867 61.148 -0.281 RESID 127 (F): CB 36.054 36.054 39.313 -3.259 RESID 127 (F): H 9.139 9.139 9.286 -0.147 RESID 128 (N): N 114.893 114.893 116.167 -1.274 RESID 128 (N): HA 4.040 4.040 4.281 -0.241 RESID 128 (N): C 175.230 175.230 178.100 -2.870 RESID 128 (N): CA 54.300 54.300 56.688 -2.388 RESID 128 (N): CB 36.171 36.171 38.118 -1.947 RESID 128 (N): H 7.774 7.774 8.021 -0.247 RESID 129 (E): N 119.804 119.804 118.236 1.568 RESID 129 (E): HA 4.040 4.040 3.900 0.140 RESID 129 (E): C 177.052 177.052 176.797 0.255 RESID 129 (E): CA 56.730 56.730 58.152 -1.422 RESID 129 (E): CB 27.196 27.196 29.138 -1.942 RESID 129 (E): H 7.577 7.577 7.707 -0.130 RESID 130 (W): N 120.979 120.979 117.500 3.479 RESID 130 (W): HA 4.457 4.457 4.585 -0.128 RESID 130 (W): C 174.329 174.329 175.217 -0.888 RESID 130 (W): CA 54.688 54.688 57.172 -2.485 RESID 130 (W): CB 26.991 26.991 30.440 -3.449 RESID 130 (W): H 8.225 8.225 7.592 0.633 RESID 131 (A): N 120.450 120.450 119.103 1.347 RESID 131 (A): HA 3.936 3.936 4.309 -0.373 RESID 131 (A): C 172.487 172.487 175.594 -3.107 RESID 131 (A): CA 48.434 48.434 51.064 -2.630 RESID 131 (A): CB 16.288 16.288 19.262 -2.974 RESID 131 (A): H 8.081 8.081 7.532 0.549 RESID 132 (D): N 117.813 117.813 119.578 -1.765 RESID 132 (D): HA 4.208 4.208 4.346 -0.138 RESID 132 (D): C 173.804 173.804 176.542 -2.738 RESID 132 (D): CA 54.181 54.181 55.818 -1.637 RESID 132 (D): CB 39.321 39.321 40.844 -1.523 RESID 132 (D): H 6.772 6.772 7.816 -1.044 RESID 133 (G): N 115.052 115.052 112.604 2.448 RESID 133 (G): C 172.078 172.078 174.120 -2.042 RESID 133 (G): CA 42.420 42.420 44.703 -2.283 RESID 133 (G): H 8.626 8.626 8.123 0.503 RESID 134 (L): N 120.063 120.063 121.133 -1.070 RESID 134 (L): HA 4.472 4.472 4.762 -0.290 RESID 134 (L): C 174.079 174.079 175.231 -1.152 RESID 134 (L): CA 50.964 50.964 53.316 -2.352 RESID 134 (L): CB 40.370 40.370 43.476 -3.106 RESID 134 (L): H 8.094 8.094 7.515 0.579 RESID 135 (N): N 119.292 119.292 118.766 0.526 RESID 135 (N): HA 4.623 4.623 4.833 -0.210 RESID 135 (N): C 170.527 170.527 173.417 -2.890 RESID 135 (N): CA 49.002 49.002 52.776 -3.774 RESID 135 (N): CB 33.560 33.560 40.335 -6.775 RESID 135 (N): H 8.513 8.513 8.553 -0.040 RESID 136 (V): N 125.412 125.412 125.028 0.384 RESID 136 (V): HA 4.606 4.606 4.763 -0.157 RESID 136 (V): C 175.420 175.420 176.175 -0.755 RESID 136 (V): CA 58.382 58.382 60.071 -1.689 RESID 136 (V): CB 29.247 29.247 33.901 -4.654 RESID 136 (V): H 7.648 7.648 8.389 -0.741 RESID 137 (I): N 121.881 121.881 121.572 0.309 RESID 137 (I): HA 4.433 4.433 4.332 0.101 RESID 137 (I): C 173.906 173.906 175.262 -1.356 RESID 137 (I): CA 58.978 58.978 61.084 -2.106 RESID 137 (I): CB 36.196 36.196 37.877 -1.681 RESID 137 (I): H 9.139 9.139 8.718 0.421 RESID 138 (G): N 108.226 108.226 107.040 1.186 RESID 138 (G): CA 43.391 43.391 45.053 -1.662 RESID 138 (G): H 6.645 6.645 7.149 -0.504 RESID 139 (V): N 119.408 119.408 119.512 -0.104 RESID 139 (V): HA 5.357 5.357 4.294 1.063 RESID 139 (V): C 172.327 172.327 174.945 -2.618 RESID 139 (V): CA 58.267 58.267 61.503 -3.236 RESID 139 (V): CB 32.743 32.743 32.054 0.689 RESID 139 (V): H 8.092 8.092 8.524 -0.432 RESID 140 (A): N 127.415 127.415 129.408 -1.993 RESID 140 (A): HA 4.445 4.445 4.942 -0.497 RESID 140 (A): C 170.718 170.718 175.480 -4.762 RESID 140 (A): CA 48.900 48.900 50.857 -1.957 RESID 140 (A): CB 21.059 21.059 22.670 -1.611 RESID 140 (A): H 9.093 9.093 8.270 0.823 RESID 141 (R): N 119.287 119.287 120.580 -1.293 RESID 141 (R): HA 2.487 2.487 4.928 -2.441 RESID 141 (R): C 173.375 173.375 175.983 -2.608 RESID 141 (R): CA 51.884 51.884 55.146 -3.262 RESID 141 (R): CB 28.684 28.684 32.642 -3.958 RESID 141 (R): H 7.620 7.620 8.676 -1.056 RESID 142 (D): N 125.999 125.999 123.990 2.009 RESID 142 (D): HA 3.724 3.724 4.220 -0.496 RESID 142 (D): C 169.292 169.292 176.632 -7.340 RESID 142 (D): CA 53.338 53.338 55.951 -2.613 RESID 142 (D): CB 36.677 36.677 40.435 -3.758 RESID 142 (D): H 9.482 9.482 9.061 0.421 RESID 143 (D): N 119.293 119.293 118.955 0.338 RESID 143 (D): HA 4.306 4.306 4.419 -0.113 RESID 143 (D): C 175.686 175.686 176.077 -0.391 RESID 143 (D): CA 48.905 48.905 54.567 -5.662 RESID 143 (D): CB 36.312 36.312 38.215 -1.903 RESID 143 (D): H 8.108 8.108 8.649 -0.541 RESID 144 (S): N 115.303 115.303 114.701 0.602 RESID 144 (S): HA 3.740 3.740 4.302 -0.562 RESID 144 (S): C 172.925 172.925 175.070 -2.145 RESID 144 (S): CA 59.213 59.213 60.171 -0.958 RESID 144 (S): CB 60.806 60.806 63.724 -2.917 RESID 144 (S): H 7.642 7.642 7.935 -0.293 RESID 145 (E): N 119.523 119.523 119.505 0.018 RESID 145 (E): HA 4.306 4.306 4.170 0.136 RESID 145 (E): CA 52.039 52.039 55.376 -3.337 RESID 145 (E): CB 26.800 26.800 29.849 -3.049 RESID 145 (E): H 7.771 7.771 7.950 -0.179 RESID 146 (V): N 118.683 118.683 121.163 -2.480 RESID 146 (V): HA 2.941 2.941 3.795 -0.854 RESID 146 (V): C 174.591 174.591 176.155 -1.564 RESID 146 (V): CA 63.932 63.932 65.263 -1.331 RESID 146 (V): CB 29.047 29.047 31.841 -2.795 RESID 146 (V): H 6.352 6.352 7.721 -1.369 RESID 147 (D): N 119.312 119.312 116.326 2.986 RESID 147 (D): HA 4.055 4.055 4.405 -0.350 RESID 147 (D): C 174.783 174.783 176.929 -2.146 RESID 147 (D): CA 54.241 54.241 56.656 -2.415 RESID 147 (D): CB 37.233 37.233 41.135 -3.902 RESID 147 (D): H 8.370 8.370 8.529 -0.159 RESID 148 (K): N 119.342 119.342 117.217 2.125 RESID 148 (K): HA 3.937 3.937 4.354 -0.417 RESID 148 (K): C 176.384 176.384 179.712 -3.328 RESID 148 (K): CA 55.706 55.706 57.425 -1.719 RESID 148 (K): CB 29.511 29.511 32.779 -3.268 RESID 148 (K): H 7.040 7.040 7.284 -0.244 RESID 149 (W): N 118.258 118.258 121.179 -2.921 RESID 149 (W): HA 4.591 4.591 4.740 -0.149 RESID 149 (W): C 174.212 174.212 175.753 -1.541 RESID 149 (W): CA 53.745 53.745 55.877 -2.132 RESID 149 (W): CB 26.940 26.940 26.980 -0.040 RESID 149 (W): H 7.811 7.811 7.884 -0.073 RESID 150 (S): N 109.618 109.618 114.417 -4.799 RESID 150 (S): HA 4.234 4.234 4.641 -0.407 RESID 150 (S): C 170.189 170.189 173.366 -3.177 RESID 150 (S): CA 56.695 56.695 57.941 -1.246 RESID 150 (S): CB 61.935 61.935 64.098 -2.163 RESID 150 (S): H 7.793 7.793 8.117 -0.324 N HA C CA CB H RESID 4 (K): 3.489 -0.172 -1.076 -2.141 -0.982 0.414 RESID 5 (K): 8.901 0.152 -1.941 -1.891 -3.535 2.241 RESID 6 (T): 10.457 0.351 -3.484 -1.453 -3.096 -0.215 RESID 7 (L): 4.227 -0.085 -3.748 -2.731 -4.275 0.216 RESID 8 (I): 4.566 0.322 -3.420 -2.907 -3.622 1.154 RESID 9 (L): 1.925 0.753 -1.170 -3.247 -2.081 0.837 RESID 10 (Y): 0.443 0.362 -5.839 -3.211 -1.185 -0.661 RESID 11 (Y): -3.247 -0.310 -5.089 -1.872 1.670 -0.573 RESID 12 (S): -6.687 0.485 -3.504 -4.800 -0.049 -1.035 RESID 13 (W): 4.978 0.644 0.196 -1.914 -2.388 1.874 RESID 14 (S): 1.019 -0.315 -1.207 -4.377 -3.168 1.902 RESID 15 (G): -1.385 ----- ----- -0.918 ----- -0.858 RESID 16 (E): 8.482 -0.135 ----- -0.912 -3.368 3.041 RESID 17 (T): 7.136 0.066 -2.710 -0.600 -4.593 3.289 RESID 18 (K): -0.667 -0.920 -4.192 -2.167 -2.371 -1.159 RESID 19 (K): -0.559 -0.045 ----- -3.155 -2.833 -0.333 RESID 20 (M): 4.542 0.085 -3.776 -5.526 -5.314 -0.047 RESID 21 (A): -0.668 -0.323 -2.445 -2.224 -1.409 1.175 RESID 22 (E): -0.474 -0.261 -2.556 -2.294 -2.812 0.166 RESID 23 (K): 3.479 -0.219 -1.754 -2.261 -2.810 0.235 RESID 24 (I): 1.891 -0.347 -2.516 -1.789 -3.027 0.837 RESID 25 (N): 1.305 -0.213 -2.724 -4.002 -0.733 0.071 RESID 26 (S): -0.146 -0.489 -2.050 -1.444 -2.864 -0.462 RESID 27 (E): 0.120 -0.360 -3.015 -2.063 -5.109 -0.472 RESID 28 (I): -2.908 0.107 -3.529 -3.809 -3.254 -0.625 RESID 29 (K): 3.634 -0.432 -2.047 -0.553 -3.825 -0.284 RESID 30 (D): -0.276 0.062 -3.078 -1.688 -2.678 0.073 RESID 31 (S): -0.708 0.036 -4.042 -4.009 -2.175 -0.092 RESID 32 (E): 1.697 0.080 -3.260 -3.550 -2.147 -0.056 RESID 33 (L): 5.949 0.488 -1.733 -3.347 -0.953 0.174 RESID 34 (K): 1.610 -0.347 -5.156 -1.893 -2.653 0.404 RESID 35 (E): 3.624 -2.135 -2.585 -2.023 -4.035 -0.439 RESID 36 (V): 4.639 -0.535 -3.601 -2.086 -2.566 -0.127 RESID 37 (K): 0.605 0.432 -2.732 -3.269 -0.742 -0.713 RESID 38 (V): -3.969 -0.158 -2.390 -1.931 -0.982 0.237 RESID 39 (S): 2.211 -0.085 -0.574 -2.938 -2.754 0.427 RESID 40 (E): 5.793 -0.212 -1.690 -0.054 -3.661 0.711 RESID 41 (G): -0.776 ----- -2.998 -3.428 ----- -0.027 RESID 42 (T): 3.886 -0.403 -2.395 0.470 -2.972 -0.530 RESID 43 (F): 1.904 0.103 -3.228 -2.368 -2.987 0.875 RESID 44 (D): 0.838 -0.107 ----- -2.541 0.947 -0.836 RESID 45 (A): 3.973 -0.591 -1.949 -0.733 -3.396 0.108 RESID 46 (D): -0.072 0.270 -1.499 -2.664 -0.959 1.661 RESID 47 (M): 14.863 -1.206 -2.362 1.132 -4.920 1.328 RESID 48 (Y): 3.015 -0.846 ----- -0.042 -3.776 0.772 RESID 49 (K): 0.224 -0.046 ----- -3.213 -2.792 0.800 RESID 50 (T): 9.117 -0.565 ----- 0.667 -1.886 -0.413 RESID 51 (S): -2.026 -0.635 ----- -1.832 -3.315 -0.166 RESID 52 (D): -3.502 -0.307 ----- -2.017 -3.647 -0.282 RESID 53 (I): 1.226 0.134 -2.527 -3.219 -1.326 0.213 RESID 54 (A): 2.064 0.250 -0.972 -1.769 -2.877 0.229 RESID 55 (L): -2.651 -0.225 -1.858 -1.355 -4.167 0.818 RESID 56 (D): -0.809 0.212 -1.982 -3.490 -2.247 -0.817 RESID 57 (Q): 4.726 -0.218 -1.621 -2.683 -4.994 0.088 RESID 58 (I): 1.832 -0.801 -0.893 -0.216 -2.908 0.681 RESID 59 (Q): -2.474 -0.048 -3.504 -3.413 -3.106 -0.059 RESID 60 (G): 1.709 ----- -2.796 -2.124 ----- -0.435 RESID 61 (N): -0.240 -0.132 -3.415 -2.432 -2.731 -0.490 RESID 62 (K): -0.181 -0.220 -2.970 -3.640 -0.951 -0.345 RESID 63 (D): -0.410 0.231 -1.030 -1.581 -2.266 0.026 RESID 64 (F): 3.156 -0.599 ----- 1.150 -2.685 1.328 RESID 65 (P): ----- -0.222 -2.354 -2.542 -2.927 ----- RESID 66 (E): 0.954 -0.059 -1.433 -3.042 -2.527 -0.350 RESID 67 (I): -1.417 0.124 -2.417 -2.399 -3.141 0.210 RESID 68 (Q): 2.201 -0.065 -3.441 -2.016 -2.310 0.394 RESID 69 (L): 4.542 -0.047 -3.280 -3.091 -0.515 0.305 RESID 70 (D): 0.915 -0.338 -3.355 -1.847 -3.135 -0.142 RESID 71 (N): -1.265 -0.447 -2.460 -1.260 -3.675 -0.022 RESID 72 (I): -0.070 -0.164 -2.533 -2.178 -2.852 -0.173 RESID 73 (D): 1.185 0.157 -2.070 -5.266 -4.243 -0.143 RESID 74 (Y): -1.479 -0.821 -2.690 1.737 -3.341 -1.344 RESID 75 (N): -8.247 0.310 -3.367 -1.582 -3.002 -0.179 RESID 76 (N): -0.058 -0.131 -2.356 -1.809 -1.854 -0.389 RESID 77 (Y): -1.126 -0.229 -1.795 -1.925 -4.325 0.610 RESID 78 (D): -0.017 0.235 -2.860 -3.019 -1.703 0.197 RESID 79 (L): 5.710 -0.088 -3.702 -2.514 -3.511 0.139 RESID 80 (I): 3.256 0.375 -2.641 -2.676 -3.106 0.564 RESID 81 (L): -0.165 0.502 -2.761 -4.427 -2.932 0.570 RESID 82 (I): 1.588 0.368 -1.584 -2.635 -5.244 1.177 RESID 83 (G): 11.795 ----- ----- -3.870 ----- 1.230 RESID 84 (S): 2.351 0.217 ----- -4.734 -0.965 -0.649 RESID 85 (P): ----- 0.713 -0.741 -3.740 -1.511 ----- RESID 86 (V): -6.507 -0.675 -3.432 -2.720 -0.672 -0.976 RESID 87 (W): 2.445 -0.157 -3.976 -7.138 -3.504 1.423 RESID 88 (S): 6.039 0.426 -2.649 -4.869 -3.113 1.209 RESID 89 (G): 19.762 ----- ----- -2.471 ----- -1.974 RESID 90 (Y): 4.200 -0.641 ----- 0.721 -1.081 0.779 RESID 91 (P): ----- 0.248 -6.349 -3.479 -6.322 ----- RESID 92 (A): -3.136 -0.502 0.136 -1.413 -1.446 -1.231 RESID 93 (T): 3.185 ----- ----- ----- -3.234 -1.079 RESID 94 (P): ----- -0.656 -4.273 -1.617 -2.725 ----- RESID 95 (I): -7.076 -0.583 -3.346 -3.999 -4.897 -0.199 RESID 96 (K): 0.881 -0.858 -4.334 -2.491 -2.826 -0.792 RESID 97 (T): -0.754 0.078 -3.225 -2.806 -2.657 -1.309 RESID 98 (L): -1.371 -0.362 -4.338 -2.142 -2.155 -0.000 RESID 99 (L): -0.494 0.121 -1.090 -3.037 -2.613 -0.261 RESID 100 (D): 1.533 -0.109 -1.991 -2.518 -3.438 0.308 RESID 101 (Q): 2.367 -0.092 -2.232 -2.461 -4.219 -0.120 RESID 102 (M): 7.015 -1.150 -3.733 -1.868 -2.802 -0.132 RESID 103 (K): -7.195 0.067 -3.013 -2.704 -2.103 -0.832 RESID 104 (N): 0.590 -0.067 -2.648 -3.103 -2.861 0.554 RESID 105 (Y): 1.903 0.345 ----- -5.001 -2.562 0.218 RESID 106 (R): 3.160 -0.235 ----- -2.251 -5.386 0.257 RESID 107 (G): ----- ----- ----- -2.218 ----- ----- RESID 108 (E): -6.070 0.127 -1.195 -2.320 -1.702 -0.598 RESID 109 (V): 2.910 0.097 -3.335 -2.931 -3.866 0.953 RESID 110 (A): 2.957 -0.039 -1.887 -2.443 -3.792 0.821 RESID 111 (S): -4.776 0.880 -2.155 -5.759 -1.154 -0.204 RESID 112 (F): 2.954 1.061 -5.028 -3.884 1.073 0.416 RESID 113 (F): -3.262 0.984 -4.463 -6.318 -1.953 -1.120 RESID 114 (T): -2.882 0.161 -4.838 -4.567 -1.348 -0.892 RESID 115 (S): -3.011 1.303 -3.350 -3.741 0.116 1.113 RESID 116 (A): -1.182 0.657 -1.065 -2.082 -1.016 0.121 RESID 117 (G): 0.395 ----- -0.335 -1.701 ----- 0.983 RESID 118 (T): 3.749 0.309 -2.338 -2.674 -0.614 2.128 RESID 119 (N): -4.773 0.378 -3.048 -3.517 -3.216 0.003 RESID 120 (H): -0.117 -0.017 -2.697 -4.165 -2.861 -0.302 RESID 121 (K): -1.574 -0.279 -1.961 -2.504 -3.468 -0.111 RESID 122 (A): 0.866 -0.592 -4.720 -3.075 -2.291 -0.583 RESID 123 (Y): -0.539 -1.185 -3.800 -0.896 -3.883 -0.568 RESID 124 (V): -0.318 -0.531 -2.912 -2.670 -2.289 -0.317 RESID 125 (S): 1.634 -0.267 -1.348 -2.808 -3.222 -0.432 RESID 126 (H): -1.889 -0.537 -4.604 -3.239 -5.077 0.611 RESID 127 (F): -0.752 -1.106 -3.592 -0.281 -3.259 -0.147 RESID 128 (N): -1.274 -0.241 -2.870 -2.388 -1.947 -0.247 RESID 129 (E): 1.568 0.140 0.255 -1.422 -1.942 -0.130 RESID 130 (W): 3.479 -0.128 -0.888 -2.485 -3.449 0.633 RESID 131 (A): 1.347 -0.373 -3.107 -2.630 -2.974 0.549 RESID 132 (D): -1.765 -0.138 -2.738 -1.637 -1.523 -1.044 RESID 133 (G): 2.448 ----- -2.042 -2.283 ----- 0.503 RESID 134 (L): -1.070 -0.290 -1.152 -2.352 -3.106 0.579 RESID 135 (N): 0.526 -0.210 -2.890 -3.774 -6.775 -0.040 RESID 136 (V): 0.384 -0.157 -0.755 -1.689 -4.654 -0.741 RESID 137 (I): 0.309 0.101 -1.356 -2.106 -1.681 0.421 RESID 138 (G): 1.186 ----- ----- -1.662 ----- -0.504 RESID 139 (V): -0.104 1.063 -2.618 -3.236 0.689 -0.432 RESID 140 (A): -1.993 -0.497 -4.762 -1.957 -1.611 0.823 RESID 141 (R): -1.293 -2.441 -2.608 -3.262 -3.958 -1.056 RESID 142 (D): 2.009 -0.496 -7.340 -2.613 -3.758 0.421 RESID 143 (D): 0.338 -0.113 -0.391 -5.662 -1.903 -0.541 RESID 144 (S): 0.602 -0.562 -2.145 -0.958 -2.917 -0.293 RESID 145 (E): 0.018 0.136 ----- -3.337 -3.049 -0.179 RESID 146 (V): -2.480 -0.854 -1.564 -1.331 -2.795 -1.369 RESID 147 (D): 2.986 -0.350 -2.146 -2.415 -3.902 -0.159 RESID 148 (K): 2.125 -0.417 -3.328 -1.719 -3.268 -0.244 RESID 149 (W): -2.921 -0.149 -1.541 -2.132 -0.040 -0.073 RESID 150 (S): -4.799 -0.407 -3.177 -1.246 -2.163 -0.324 DATA CS_STAT_INFO N RMS: 4.015 ppm Count: 143 Average Difference: -1.020 +/- 3.897 ppm DATA CS_STAT_INFO HA RMS: 0.536 ppm Count: 138 Average Difference: 0.138 +/- 0.520 ppm DATA CS_STAT_INFO C RMS: 2.963 ppm Count: 127 Average Difference: 2.666 +/- 1.299 ppm DATA CS_STAT_INFO CA RMS: 2.853 ppm Count: 147 Average Difference: 2.490 +/- 1.397 ppm DATA CS_STAT_INFO CB RMS: 3.025 ppm Count: 139 Average Difference: 2.682 +/- 1.403 ppm DATA CS_STAT_INFO HN RMS: 0.828 ppm Count: 143 Average Difference: -0.085 +/- 0.826 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.638 125.638 126.253 -0.615 RESID 3 (A): HA 4.365 4.365 4.640 -0.275 RESID 3 (A): CA 49.298 49.298 51.593 -2.295 RESID 3 (A): CB 16.859 16.859 19.963 -3.104 RESID 3 (A): H 8.325 8.325 8.284 0.040 RESID 4 (K): N 121.813 121.813 121.668 0.145 RESID 4 (K): HA 4.227 4.227 4.407 -0.180 RESID 4 (K): C 174.574 174.574 175.857 -1.283 RESID 4 (K): CA 53.781 53.781 55.901 -2.120 RESID 4 (K): CB 31.490 31.490 33.046 -1.556 RESID 4 (K): H 8.486 8.486 8.296 0.190 RESID 5 (K): N 129.722 129.722 119.629 10.093 RESID 5 (K): HA 4.518 4.518 4.812 -0.294 RESID 5 (K): C 174.720 174.720 175.081 -0.361 RESID 5 (K): CA 54.722 54.722 55.509 -0.787 RESID 5 (K): CB 29.785 29.785 36.210 -6.425 RESID 5 (K): H 10.015 10.015 8.211 1.804 RESID 6 (T): N 126.254 126.254 116.443 9.811 RESID 6 (T): HA 5.654 5.654 5.247 0.407 RESID 6 (T): C 169.926 169.926 172.488 -2.562 RESID 6 (T): CA 60.598 60.598 61.771 -1.173 RESID 6 (T): CB 68.041 68.041 70.876 -2.835 RESID 6 (T): H 8.538 8.538 8.463 0.075 RESID 7 (L): N 130.775 130.775 128.212 2.563 RESID 7 (L): HA 4.594 4.594 4.498 0.096 RESID 7 (L): C 170.404 170.404 174.495 -4.091 RESID 7 (L): CA 49.933 49.933 53.154 -3.221 RESID 7 (L): CB 40.728 40.728 44.321 -3.593 RESID 7 (L): H 8.575 8.575 8.149 0.426 RESID 8 (I): N 127.242 127.242 123.317 3.925 RESID 8 (I): HA 4.848 4.848 4.524 0.324 RESID 8 (I): C 170.936 170.936 174.674 -3.738 RESID 8 (I): CA 57.252 57.252 60.516 -3.264 RESID 8 (I): CB 36.935 36.935 39.750 -2.815 RESID 8 (I): H 9.217 9.217 7.755 1.462 RESID 9 (L): N 127.183 127.183 128.057 -0.874 RESID 9 (L): HA 5.694 5.694 4.886 0.808 RESID 9 (L): C 173.824 173.824 175.652 -1.828 RESID 9 (L): CA 49.839 49.839 54.064 -4.225 RESID 9 (L): CB 43.963 43.963 42.454 1.509 RESID 9 (L): H 9.248 9.248 8.777 0.471 RESID 10 (Y): N 113.330 113.330 121.888 -8.558 RESID 10 (Y): HA 5.514 5.514 5.128 0.386 RESID 10 (Y): C 167.898 167.898 174.620 -6.722 RESID 10 (Y): CA 52.875 52.875 54.450 -1.575 RESID 10 (Y): CB 38.436 38.436 41.541 -3.105 RESID 10 (Y): H 7.306 7.306 8.108 -0.802 RESID 11 (Y): N 121.297 121.297 123.248 -1.951 RESID 11 (Y): HA 4.762 4.762 5.305 -0.543 RESID 11 (Y): C 169.698 169.698 174.611 -4.913 RESID 11 (Y): CA 54.047 54.047 55.573 -1.526 RESID 11 (Y): CB 40.538 40.538 40.060 0.478 RESID 11 (Y): H 7.891 7.891 8.209 -0.318 RESID 12 (S): N 117.763 117.763 123.006 -5.243 RESID 12 (S): HA 4.679 4.679 4.372 0.307 RESID 12 (S): C 170.075 170.075 173.788 -3.713 RESID 12 (S): CA 53.619 53.619 57.184 -3.565 RESID 12 (S): CB 62.847 62.847 64.113 -1.266 RESID 12 (S): H 7.557 7.557 9.168 -1.611 RESID 13 (W): N 135.232 135.232 127.311 7.921 RESID 13 (W): HA 4.636 4.636 4.285 0.351 RESID 13 (W): C 175.708 175.708 176.429 -0.721 RESID 13 (W): CA 58.116 58.116 59.601 -1.485 RESID 13 (W): CB 27.635 27.635 29.609 -1.974 RESID 13 (W): H 9.755 9.755 7.941 1.814 RESID 14 (S): N 113.789 113.789 115.152 -1.363 RESID 14 (S): HA 4.223 4.223 4.560 -0.337 RESID 14 (S): C 172.747 172.747 174.558 -1.811 RESID 14 (S): CA 53.828 53.828 57.766 -3.938 RESID 14 (S): CB 60.037 60.037 62.603 -2.566 RESID 14 (S): H 10.026 10.026 8.496 1.530 RESID 15 (G): N 110.489 110.489 110.424 0.065 RESID 15 (G): CA 44.659 44.659 45.373 -0.714 RESID 15 (G): H 7.391 7.391 8.372 -0.981 RESID 16 (E): N 129.005 129.005 121.198 7.807 RESID 16 (E): HA 4.063 4.063 4.033 0.030 RESID 16 (E): CA 56.761 56.761 59.528 -2.767 RESID 16 (E): CB 26.412 26.412 29.149 -2.737 RESID 16 (E): H 11.550 11.550 8.788 2.762 RESID 17 (T): N 123.016 123.016 113.882 9.134 RESID 17 (T): HA 4.035 4.035 4.097 -0.062 RESID 17 (T): C 173.360 173.360 176.834 -3.474 RESID 17 (T): CA 64.303 64.303 65.621 -1.318 RESID 17 (T): CB 63.999 63.999 68.237 -4.238 RESID 17 (T): H 11.293 11.293 8.471 2.822 RESID 18 (K): N 120.156 120.156 122.323 -2.167 RESID 18 (K): HA 2.856 2.856 4.145 -1.289 RESID 18 (K): C 173.901 173.901 178.688 -4.787 RESID 18 (K): CA 56.834 56.834 59.222 -2.388 RESID 18 (K): CB 29.481 29.481 31.801 -2.320 RESID 18 (K): H 6.940 6.940 8.157 -1.217 RESID 19 (K): N 117.237 117.237 119.401 -2.164 RESID 19 (K): HA 3.923 3.923 4.100 -0.177 RESID 19 (K): CA 56.324 56.324 58.849 -2.525 RESID 19 (K): CB 29.361 29.361 32.003 -2.642 RESID 19 (K): H 7.212 7.212 7.579 -0.367 RESID 20 (M): N 119.268 119.268 117.677 1.591 RESID 20 (M): HA 4.413 4.413 4.221 0.192 RESID 20 (M): C 173.625 173.625 177.393 -3.768 RESID 20 (M): CA 52.261 52.261 57.533 -5.272 RESID 20 (M): CB 26.680 26.680 32.251 -5.571 RESID 20 (M): H 7.600 7.600 7.720 -0.120 RESID 21 (A): N 123.669 123.669 121.494 2.175 RESID 21 (A): HA 3.482 3.482 3.926 -0.444 RESID 21 (A): C 176.628 176.628 179.208 -2.580 RESID 21 (A): CA 52.374 52.374 55.282 -2.908 RESID 21 (A): CB 16.495 16.495 18.184 -1.689 RESID 21 (A): H 8.738 8.738 8.143 0.595 RESID 22 (E): N 117.242 117.242 117.769 -0.527 RESID 22 (E): HA 3.673 3.673 3.960 -0.287 RESID 22 (E): C 176.698 176.698 178.820 -2.122 RESID 22 (E): CA 56.540 56.540 58.927 -2.387 RESID 22 (E): CB 26.434 26.434 29.134 -2.700 RESID 22 (E): H 7.959 7.959 7.925 0.034 RESID 23 (K): N 123.302 123.302 121.275 2.027 RESID 23 (K): HA 3.821 3.821 4.093 -0.272 RESID 23 (K): C 177.389 177.389 178.693 -1.304 RESID 23 (K): CA 56.922 56.922 59.015 -2.093 RESID 23 (K): CB 29.514 29.514 32.588 -3.074 RESID 23 (K): H 7.703 7.703 7.165 0.538 RESID 24 (I): N 122.208 122.208 119.736 2.472 RESID 24 (I): HA 3.283 3.283 3.605 -0.322 RESID 24 (I): C 174.934 174.934 177.162 -2.228 RESID 24 (I): CA 63.292 63.292 65.094 -1.802 RESID 24 (I): CB 34.738 34.738 37.736 -2.998 RESID 24 (I): H 8.535 8.535 7.982 0.553 RESID 25 (N): N 118.640 118.640 117.955 0.685 RESID 25 (N): HA 4.227 4.227 4.319 -0.092 RESID 25 (N): C 173.530 173.530 177.295 -3.765 RESID 25 (N): CA 52.211 52.211 56.152 -3.941 RESID 25 (N): CB 38.104 38.104 38.689 -0.585 RESID 25 (N): H 8.317 8.317 8.367 -0.050 RESID 26 (S): N 111.990 111.990 113.897 -1.907 RESID 26 (S): HA 4.153 4.153 4.327 -0.174 RESID 26 (S): C 172.110 172.110 175.414 -3.304 RESID 26 (S): CA 57.905 57.905 60.865 -2.960 RESID 26 (S): CB 60.655 60.655 63.153 -2.498 RESID 26 (S): H 7.369 7.369 7.852 -0.483 RESID 27 (E): N 120.201 120.201 120.071 0.130 RESID 27 (E): HA 4.101 4.101 4.255 -0.154 RESID 27 (E): C 173.673 173.673 177.238 -3.565 RESID 27 (E): CA 54.235 54.235 57.062 -2.827 RESID 27 (E): CB 26.601 26.601 30.234 -3.633 RESID 27 (E): H 7.451 7.451 7.520 -0.069 RESID 28 (I): N 118.762 118.762 119.301 -0.539 RESID 28 (I): HA 4.199 4.199 4.109 0.090 RESID 28 (I): C 172.487 172.487 176.487 -4.000 RESID 28 (I): CA 57.732 57.732 60.805 -3.073 RESID 28 (I): CB 35.738 35.738 38.927 -3.189 RESID 28 (I): H 7.255 7.255 7.392 -0.137 RESID 29 (K): N 130.563 130.563 122.753 7.810 RESID 29 (K): HA 4.002 4.002 4.178 -0.176 RESID 29 (K): C 174.386 174.386 177.377 -2.991 RESID 29 (K): CA 55.535 55.535 56.633 -1.098 RESID 29 (K): CB 29.586 29.586 32.737 -3.151 RESID 29 (K): H 8.564 8.564 8.572 -0.008 RESID 30 (D): N 119.357 119.357 121.306 -1.949 RESID 30 (D): HA 4.402 4.402 4.576 -0.174 RESID 30 (D): C 172.570 172.570 175.958 -3.388 RESID 30 (D): CA 53.436 53.436 54.869 -1.433 RESID 30 (D): CB 36.744 36.744 38.884 -2.140 RESID 30 (D): H 8.920 8.920 8.586 0.334 RESID 31 (S): N 114.019 114.019 115.636 -1.617 RESID 31 (S): HA 4.782 4.782 4.245 0.537 RESID 31 (S): C 171.150 171.150 174.685 -3.535 RESID 31 (S): CA 55.551 55.551 59.363 -3.812 RESID 31 (S): CB 62.259 62.259 64.504 -2.245 RESID 31 (S): H 8.006 8.006 8.024 -0.018 RESID 32 (E): N 121.455 121.455 119.717 1.738 RESID 32 (E): HA 4.740 4.740 4.600 0.140 RESID 32 (E): C 171.185 171.185 174.934 -3.749 RESID 32 (E): CA 52.081 52.081 54.667 -2.586 RESID 32 (E): CB 30.827 30.827 32.133 -1.306 RESID 32 (E): H 8.145 8.145 8.287 -0.142 RESID 33 (L): N 126.176 126.176 122.245 3.931 RESID 33 (L): HA 5.306 5.306 4.496 0.810 RESID 33 (L): C 173.365 173.365 175.814 -2.449 RESID 33 (L): CA 51.440 51.440 54.012 -2.572 RESID 33 (L): CB 43.635 43.635 43.019 0.616 RESID 33 (L): H 8.589 8.589 8.223 0.366 RESID 34 (K): N 127.200 127.200 126.172 1.028 RESID 34 (K): HA 4.596 4.596 4.764 -0.168 RESID 34 (K): C 169.622 169.622 174.462 -4.840 RESID 34 (K): CA 52.329 52.329 53.953 -1.624 RESID 34 (K): CB 34.200 34.200 36.290 -2.090 RESID 34 (K): H 9.380 9.380 8.464 0.916 RESID 35 (E): N 122.324 122.324 119.123 3.201 RESID 35 (E): HA 3.333 3.333 5.314 -1.981 RESID 35 (E): C 172.734 172.734 174.975 -2.241 RESID 35 (E): CA 52.612 52.612 54.941 -2.329 RESID 35 (E): CB 29.319 29.319 33.365 -4.046 RESID 35 (E): H 8.094 8.094 8.409 -0.315 RESID 36 (V): N 126.781 126.781 120.415 6.366 RESID 36 (V): HA 3.839 3.839 4.499 -0.660 RESID 36 (V): C 171.482 171.482 174.401 -2.919 RESID 36 (V): CA 59.405 59.405 60.951 -1.546 RESID 36 (V): CB 29.348 29.348 35.583 -6.235 RESID 36 (V): H 8.660 8.660 8.965 -0.305 RESID 37 (K): N 126.065 126.065 119.948 6.117 RESID 37 (K): HA 4.965 4.965 4.849 0.116 RESID 37 (K): C 173.187 173.187 175.014 -1.827 RESID 37 (K): CA 52.280 52.280 54.943 -2.663 RESID 37 (K): CB 32.921 32.921 35.499 -2.578 RESID 37 (K): H 7.809 7.809 8.270 -0.461 RESID 38 (V): N 111.020 111.020 116.036 -5.016 RESID 38 (V): HA 4.824 4.824 4.873 -0.049 RESID 38 (V): C 173.604 173.604 175.627 -2.023 RESID 38 (V): CA 56.383 56.383 59.379 -2.995 RESID 38 (V): CB 32.376 32.376 34.133 -1.757 RESID 38 (V): H 8.305 8.305 8.205 0.100 RESID 39 (S): N 117.887 117.887 115.719 2.168 RESID 39 (S): HA 4.183 4.183 4.432 -0.249 RESID 39 (S): C 173.538 173.538 174.982 -1.444 RESID 39 (S): CA 56.279 56.279 58.549 -2.270 RESID 39 (S): CB 60.537 60.537 63.680 -3.143 RESID 39 (S): H 8.847 8.847 8.343 0.504 RESID 40 (E): N 126.316 126.316 121.996 4.320 RESID 40 (E): HA 4.154 4.154 4.211 -0.057 RESID 40 (E): C 174.586 174.586 177.472 -2.886 RESID 40 (E): CA 55.812 55.812 57.399 -1.587 RESID 40 (E): CB 26.720 26.720 29.654 -2.934 RESID 40 (E): H 9.049 9.049 8.414 0.635 RESID 41 (G): N 112.494 112.494 111.662 0.832 RESID 41 (G): C 171.994 171.994 175.118 -3.124 RESID 41 (G): CA 42.462 42.462 45.917 -3.455 RESID 41 (G): H 8.780 8.780 8.874 -0.094 RESID 42 (T): N 118.631 118.631 115.400 3.231 RESID 42 (T): HA 3.582 3.582 4.054 -0.472 RESID 42 (T): C 171.225 171.225 173.887 -2.662 RESID 42 (T): CA 64.104 64.104 65.322 -1.218 RESID 42 (T): CB 65.914 65.914 69.716 -3.802 RESID 42 (T): H 7.737 7.737 7.563 0.174 RESID 43 (F): N 116.279 116.279 117.822 -1.543 RESID 43 (F): HA 5.020 5.020 4.603 0.417 RESID 43 (F): C 170.141 170.141 174.035 -3.894 RESID 43 (F): CA 52.472 52.472 57.352 -4.880 RESID 43 (F): CB 37.385 37.385 42.023 -4.638 RESID 43 (F): H 8.114 8.114 8.077 0.037 RESID 44 (D): N 121.513 121.513 118.999 2.514 RESID 44 (D): HA 4.851 4.851 4.924 -0.073 RESID 44 (D): CA 50.212 50.212 53.025 -2.813 RESID 44 (D): CB 44.385 44.385 44.330 0.055 RESID 44 (D): H 7.774 7.774 8.280 -0.506 RESID 45 (A): N 125.663 125.663 121.806 3.857 RESID 45 (A): HA 4.211 4.211 4.786 -0.575 RESID 45 (A): C 175.139 175.139 177.440 -2.301 RESID 45 (A): CA 51.436 51.436 52.507 -1.071 RESID 45 (A): CB 16.232 16.232 19.107 -2.875 RESID 45 (A): H 8.324 8.324 8.517 -0.193 RESID 46 (D): N 119.288 119.288 118.592 0.696 RESID 46 (D): HA 4.825 4.825 4.613 0.212 RESID 46 (D): C 175.013 175.013 177.145 -2.132 RESID 46 (D): CA 51.161 51.161 53.937 -2.776 RESID 46 (D): CB 41.233 41.233 42.130 -0.897 RESID 46 (D): H 9.618 9.618 7.619 1.999 RESID 47 (M): N 127.347 127.347 120.026 7.321 RESID 47 (M): HA 3.456 3.456 4.393 -0.937 RESID 47 (M): C 173.605 173.605 175.638 -2.033 RESID 47 (M): CA 56.699 56.699 57.623 -0.924 RESID 47 (M): CB 29.930 29.930 33.615 -3.685 RESID 47 (M): H 9.178 9.178 8.373 0.805 RESID 48 (Y): N 121.040 121.040 112.470 8.570 RESID 48 (Y): HA 3.872 3.872 4.886 -1.014 RESID 48 (Y): CA 58.712 58.712 56.963 1.749 RESID 48 (Y): CB 33.638 33.638 38.070 -4.432 RESID 48 (Y): H 7.881 7.881 8.140 -0.259 RESID 49 (K): N 121.754 121.754 121.377 0.377 RESID 49 (K): HA 4.105 4.105 3.966 0.139 RESID 49 (K): CA 56.385 56.385 60.335 -3.950 RESID 49 (K): CB 29.164 29.164 32.239 -3.075 RESID 49 (K): H 8.365 8.365 8.461 -0.096 RESID 50 (T): N 117.557 117.557 110.599 6.958 RESID 50 (T): HA 3.586 3.586 4.219 -0.633 RESID 50 (T): CA 65.634 65.634 66.150 -0.515 RESID 50 (T): CB 65.904 65.904 68.093 -2.189 RESID 50 (T): H 8.007 8.007 8.421 -0.414 RESID 51 (S): N 115.110 115.110 118.931 -3.821 RESID 51 (S): HA 3.974 3.974 4.228 -0.254 RESID 51 (S): CA 59.042 59.042 63.155 -4.113 RESID 51 (S): CB 59.835 59.835 62.709 -2.874 RESID 51 (S): H 7.606 7.606 8.277 -0.671 RESID 52 (D): N 119.713 119.713 121.802 -2.089 RESID 52 (D): HA 4.308 4.308 4.440 -0.132 RESID 52 (D): CA 54.526 54.526 56.841 -2.315 RESID 52 (D): CB 37.688 37.688 40.571 -2.883 RESID 52 (D): H 7.552 7.552 7.524 0.029 RESID 53 (I): N 121.982 121.982 120.118 1.864 RESID 53 (I): HA 3.722 3.722 3.470 0.252 RESID 53 (I): C 175.325 175.325 177.845 -2.520 RESID 53 (I): CA 62.544 62.544 65.096 -2.552 RESID 53 (I): CB 36.699 36.699 37.542 -0.843 RESID 53 (I): H 7.815 7.815 7.918 -0.103 RESID 54 (A): N 121.552 121.552 121.969 -0.417 RESID 54 (A): HA 4.317 4.317 4.195 0.122 RESID 54 (A): C 177.475 177.475 179.844 -2.369 RESID 54 (A): CA 52.022 52.022 54.934 -2.912 RESID 54 (A): CB 15.984 15.984 18.878 -2.893 RESID 54 (A): H 8.332 8.332 8.076 0.256 RESID 55 (L): N 117.176 117.176 119.343 -2.167 RESID 55 (L): HA 3.934 3.934 3.990 -0.056 RESID 55 (L): C 176.532 176.532 178.246 -1.714 RESID 55 (L): CA 55.331 55.331 58.077 -2.746 RESID 55 (L): CB 38.428 38.428 41.104 -2.676 RESID 55 (L): H 8.195 8.195 8.453 -0.258 RESID 56 (D): N 120.056 120.056 119.446 0.610 RESID 56 (D): HA 4.467 4.467 4.310 0.157 RESID 56 (D): C 176.585 176.585 179.095 -2.510 RESID 56 (D): CA 54.550 54.550 57.667 -3.117 RESID 56 (D): CB 38.305 38.305 40.632 -2.327 RESID 56 (D): H 7.806 7.806 8.048 -0.242 RESID 57 (Q): N 120.020 120.020 117.686 2.334 RESID 57 (Q): HA 4.123 4.123 4.289 -0.166 RESID 57 (Q): C 175.689 175.689 178.290 -2.601 RESID 57 (Q): CA 54.405 54.405 57.993 -3.588 RESID 57 (Q): CB 23.769 23.769 28.896 -5.127 RESID 57 (Q): H 7.661 7.661 7.535 0.126 RESID 58 (I): N 120.644 120.644 119.990 0.654 RESID 58 (I): HA 3.576 3.576 4.288 -0.712 RESID 58 (I): C 176.237 176.237 177.545 -1.308 RESID 58 (I): CA 62.506 62.506 63.745 -1.239 RESID 58 (I): CB 36.029 36.029 38.613 -2.584 RESID 58 (I): H 8.228 8.228 7.700 0.528 RESID 59 (Q): N 115.498 115.498 118.509 -3.011 RESID 59 (Q): HA 4.142 4.142 4.270 -0.128 RESID 59 (Q): C 173.781 173.781 176.795 -3.014 RESID 59 (Q): CA 53.982 53.982 56.767 -2.785 RESID 59 (Q): CB 26.611 26.611 28.916 -2.305 RESID 59 (Q): H 8.331 8.331 8.321 0.010 RESID 60 (G): N 106.623 106.623 106.829 -0.206 RESID 60 (G): C 172.068 172.068 175.351 -3.283 RESID 60 (G): CA 42.873 42.873 45.519 -2.646 RESID 60 (G): H 7.611 7.611 8.420 -0.809 RESID 61 (N): N 117.691 117.691 118.398 -0.707 RESID 61 (N): HA 4.544 4.544 4.562 -0.018 RESID 61 (N): C 171.946 171.946 175.755 -3.809 RESID 61 (N): CA 51.569 51.569 54.471 -2.902 RESID 61 (N): CB 36.360 36.360 38.811 -2.451 RESID 61 (N): H 8.151 8.151 8.203 -0.052 RESID 62 (K): N 118.289 118.289 118.590 -0.301 RESID 62 (K): HA 4.328 4.328 4.597 -0.269 RESID 62 (K): C 171.773 171.773 175.083 -3.310 RESID 62 (K): CA 51.296 51.296 54.225 -2.929 RESID 62 (K): CB 34.683 34.683 35.585 -0.902 RESID 62 (K): H 7.242 7.242 7.868 -0.626 RESID 63 (D): N 119.888 119.888 120.673 -0.785 RESID 63 (D): HA 4.416 4.416 4.357 0.059 RESID 63 (D): C 174.476 174.476 175.719 -1.243 RESID 63 (D): CA 51.461 51.461 54.055 -2.594 RESID 63 (D): CB 38.515 38.515 41.812 -3.297 RESID 63 (D): H 8.230 8.230 8.326 -0.096 RESID 64 (F): N 119.789 119.789 116.131 3.658 RESID 64 (F): HA 3.816 3.816 4.703 -0.887 RESID 64 (F): CA 56.250 56.250 54.813 1.437 RESID 64 (F): CB 35.034 35.034 37.553 -2.518 RESID 64 (F): H 8.428 8.428 7.246 1.182 RESID 65 (P): HA 4.313 4.313 4.583 -0.270 RESID 65 (P): C 173.975 173.975 175.849 -1.874 RESID 65 (P): CA 60.056 60.056 62.859 -2.803 RESID 65 (P): CB 29.520 29.520 33.431 -3.911 RESID 66 (E): N 121.326 121.326 116.951 4.375 RESID 66 (E): HA 4.233 4.233 4.833 -0.600 RESID 66 (E): C 173.978 173.978 176.192 -2.214 RESID 66 (E): CA 53.531 53.531 55.038 -1.507 RESID 66 (E): CB 27.700 27.700 33.844 -6.144 RESID 66 (E): H 8.225 8.225 8.440 -0.215 RESID 67 (I): N 113.897 113.897 116.163 -2.266 RESID 67 (I): HA 5.169 5.169 4.746 0.423 RESID 67 (I): C 172.791 172.791 175.876 -3.085 RESID 67 (I): CA 56.275 56.275 59.462 -3.187 RESID 67 (I): CB 39.016 39.016 40.479 -1.463 RESID 67 (I): H 8.366 8.366 8.305 0.061 RESID 68 (Q): N 121.654 121.654 119.244 2.410 RESID 68 (Q): HA 4.519 4.519 4.643 -0.124 RESID 68 (Q): C 171.562 171.562 174.406 -2.844 RESID 68 (Q): CA 52.313 52.313 55.004 -2.691 RESID 68 (Q): CB 26.785 26.785 29.267 -2.482 RESID 68 (Q): H 8.763 8.763 8.716 0.047 RESID 69 (L): N 125.289 125.289 119.470 5.819 RESID 69 (L): HA 4.519 4.519 4.577 -0.058 RESID 69 (L): C 172.567 172.567 176.599 -4.032 RESID 69 (L): CA 51.797 51.797 53.590 -1.793 RESID 69 (L): CB 42.742 42.742 43.383 -0.640 RESID 69 (L): H 7.996 7.996 7.675 0.321 RESID 70 (D): N 123.170 123.170 121.162 2.008 RESID 70 (D): HA 4.406 4.406 4.669 -0.263 RESID 70 (D): C 171.978 171.978 175.327 -3.349 RESID 70 (D): CA 51.682 51.682 54.578 -2.896 RESID 70 (D): CB 38.729 38.729 41.874 -3.145 RESID 70 (D): H 8.278 8.278 8.468 -0.190 RESID 71 (N): N 117.524 117.524 119.543 -2.019 RESID 71 (N): HA 4.327 4.327 4.642 -0.315 RESID 71 (N): C 171.825 171.825 174.343 -2.518 RESID 71 (N): CA 51.657 51.657 53.412 -1.755 RESID 71 (N): CB 35.230 35.230 38.745 -3.515 RESID 71 (N): H 8.372 8.372 8.483 -0.111 RESID 72 (I): N 124.515 124.515 123.069 1.446 RESID 72 (I): HA 3.929 3.929 4.102 -0.173 RESID 72 (I): C 171.607 171.607 174.037 -2.430 RESID 72 (I): CA 57.289 57.289 59.824 -2.534 RESID 72 (I): CB 38.760 38.760 41.414 -2.654 RESID 72 (I): H 7.653 7.653 8.071 -0.418 RESID 73 (D): N 125.182 125.182 124.481 0.701 RESID 73 (D): HA 4.628 4.628 4.477 0.151 RESID 73 (D): C 173.980 173.980 175.737 -1.757 RESID 73 (D): CA 49.214 49.214 54.127 -4.913 RESID 73 (D): CB 36.902 36.902 41.442 -4.540 RESID 73 (D): H 8.382 8.382 8.456 -0.074 RESID 74 (Y): N 123.092 123.092 123.045 0.047 RESID 74 (Y): HA 3.865 3.865 4.906 -1.041 RESID 74 (Y): C 173.582 173.582 176.149 -2.567 RESID 74 (Y): CA 59.486 59.486 57.642 1.844 RESID 74 (Y): CB 34.808 34.808 38.991 -4.183 RESID 74 (Y): H 7.348 7.348 8.687 -1.339 RESID 75 (N): N 109.447 109.447 118.882 -9.435 RESID 75 (N): HA 4.925 4.925 4.876 0.049 RESID 75 (N): C 172.570 172.570 175.139 -2.569 RESID 75 (N): CA 52.618 52.618 54.570 -1.952 RESID 75 (N): CB 35.534 35.534 38.675 -3.141 RESID 75 (N): H 8.040 8.040 8.362 -0.322 RESID 76 (N): N 117.411 117.411 113.570 3.841 RESID 76 (N): HA 4.454 4.454 4.662 -0.208 RESID 76 (N): C 171.155 171.155 174.865 -3.710 RESID 76 (N): CA 50.934 50.934 53.129 -2.195 RESID 76 (N): CB 35.658 35.658 38.551 -2.893 RESID 76 (N): H 7.750 7.750 8.000 -0.250 RESID 77 (Y): N 116.878 116.878 119.334 -2.456 RESID 77 (Y): HA 4.354 4.354 4.691 -0.337 RESID 77 (Y): C 172.224 172.224 175.717 -3.493 RESID 77 (Y): CA 55.240 55.240 58.224 -2.984 RESID 77 (Y): CB 37.113 37.113 39.848 -2.735 RESID 77 (Y): H 7.789 7.789 7.872 -0.083 RESID 78 (D): N 121.352 121.352 119.847 1.505 RESID 78 (D): HA 4.797 4.797 4.758 0.039 RESID 78 (D): C 172.623 172.623 175.517 -2.894 RESID 78 (D): CA 53.190 53.190 56.174 -2.984 RESID 78 (D): CB 41.035 41.035 43.200 -2.165 RESID 78 (D): H 9.036 9.036 8.564 0.472 RESID 79 (L): N 123.073 123.073 118.403 4.670 RESID 79 (L): HA 5.108 5.108 5.387 -0.279 RESID 79 (L): C 170.730 170.730 174.665 -3.935 RESID 79 (L): CA 51.257 51.257 53.773 -2.516 RESID 79 (L): CB 42.284 42.284 46.199 -3.915 RESID 79 (L): H 7.877 7.877 7.982 -0.105 RESID 80 (I): N 126.348 126.348 123.252 3.096 RESID 80 (I): HA 5.069 5.069 4.857 0.212 RESID 80 (I): C 171.584 171.584 174.342 -2.758 RESID 80 (I): CA 57.415 57.415 60.227 -2.812 RESID 80 (I): CB 37.998 37.998 40.718 -2.720 RESID 80 (I): H 8.704 8.704 8.070 0.634 RESID 81 (L): N 126.303 126.303 128.010 -1.707 RESID 81 (L): HA 5.123 5.123 5.073 0.050 RESID 81 (L): C 172.779 172.779 175.720 -2.941 RESID 81 (L): CA 49.509 49.509 53.831 -4.322 RESID 81 (L): CB 41.715 41.715 44.635 -2.920 RESID 81 (L): H 9.202 9.202 8.111 1.091 RESID 82 (I): N 120.931 120.931 120.860 0.071 RESID 82 (I): HA 4.847 4.847 5.130 -0.283 RESID 82 (I): C 172.796 172.796 175.271 -2.475 RESID 82 (I): CA 56.881 56.881 60.271 -3.390 RESID 82 (I): CB 37.797 37.797 42.054 -4.257 RESID 82 (I): H 8.846 8.846 8.276 0.570 RESID 83 (G): N 120.905 120.905 113.018 7.887 RESID 83 (G): CA 40.557 40.557 43.021 -2.464 RESID 83 (G): H 9.558 9.558 8.223 1.335 RESID 84 (S): N 116.601 116.601 115.099 1.502 RESID 84 (S): HA 5.476 5.476 5.093 0.383 RESID 84 (S): CA 51.324 51.324 55.586 -4.262 RESID 84 (S): CB 64.271 64.271 64.825 -0.554 RESID 84 (S): H 7.533 7.533 7.517 0.016 RESID 85 (P): HA 5.163 5.163 4.370 0.793 RESID 85 (P): C 175.590 175.590 176.350 -0.760 RESID 85 (P): CA 58.883 58.883 62.363 -3.480 RESID 85 (P): CB 30.474 30.474 32.409 -1.935 RESID 86 (V): N 116.295 116.295 121.276 -4.981 RESID 86 (V): HA 3.821 3.821 4.125 -0.304 RESID 86 (V): C 172.692 172.692 175.659 -2.967 RESID 86 (V): CA 59.812 59.812 63.961 -4.149 RESID 86 (V): CB 30.083 30.083 32.156 -2.073 RESID 86 (V): H 7.246 7.246 7.628 -0.382 RESID 87 (W): N 131.042 131.042 128.140 2.902 RESID 87 (W): HA 4.311 4.311 4.781 -0.470 RESID 87 (W): C 173.323 173.323 175.935 -2.612 RESID 87 (W): CA 50.887 50.887 55.132 -4.245 RESID 87 (W): CB 27.310 27.310 32.221 -4.912 RESID 87 (W): H 9.555 9.555 9.138 0.417 RESID 88 (S): N 122.660 122.660 117.577 5.083 RESID 88 (S): HA 4.582 4.582 4.276 0.306 RESID 88 (S): C 172.096 172.096 175.180 -3.084 RESID 88 (S): CA 55.391 55.391 59.607 -4.216 RESID 88 (S): CB 57.813 57.813 61.903 -4.090 RESID 88 (S): H 10.257 10.257 9.036 1.221 RESID 89 (G): N 128.381 128.381 113.965 14.416 RESID 89 (G): CA 42.629 42.629 44.763 -2.134 RESID 89 (G): H 6.372 6.372 8.189 -1.817 RESID 90 (Y): N 120.345 120.345 117.246 3.099 RESID 90 (Y): HA 4.189 4.189 4.756 -0.567 RESID 90 (Y): CA 53.549 53.549 54.634 -1.085 RESID 90 (Y): CB 37.195 37.195 38.999 -1.804 RESID 90 (Y): H 8.113 8.113 7.410 0.703 RESID 91 (P): HA 4.834 4.834 4.981 -0.147 RESID 91 (P): C 170.911 170.911 177.286 -6.375 RESID 91 (P): CA 58.835 58.835 62.415 -3.580 RESID 91 (P): CB 26.070 26.070 32.017 -5.947 RESID 92 (A): N 120.629 120.629 124.775 -4.146 RESID 92 (A): HA 3.619 3.619 3.655 -0.036 RESID 92 (A): C 176.782 176.782 176.542 0.240 RESID 92 (A): CA 49.417 49.417 50.405 -0.988 RESID 92 (A): CB 15.516 15.516 16.652 -1.136 RESID 92 (A): H 7.554 7.554 8.723 -1.169 RESID 93 (T): N 112.558 112.558 109.358 3.200 RESID 93 (T): CB 64.173 64.173 67.506 -3.333 RESID 93 (T): H 6.730 6.730 7.687 -0.957 RESID 94 (P): HA 3.859 3.859 4.564 -0.705 RESID 94 (P): C 173.309 173.309 176.053 -2.744 RESID 94 (P): CA 63.063 63.063 63.853 -0.791 RESID 94 (P): CB 29.279 29.279 31.857 -2.578 RESID 95 (I): N 111.014 111.014 117.294 -6.280 RESID 95 (I): HA 3.605 3.605 4.376 -0.771 RESID 95 (I): C 174.302 174.302 177.122 -2.820 RESID 95 (I): CA 57.181 57.181 59.736 -2.555 RESID 95 (I): CB 31.783 31.783 37.029 -5.247 RESID 95 (I): H 7.995 7.995 7.937 0.058 RESID 96 (K): N 123.208 123.208 122.511 0.697 RESID 96 (K): HA 3.092 3.092 3.984 -0.892 RESID 96 (K): C 174.451 174.451 178.177 -3.726 RESID 96 (K): CA 57.041 57.041 59.733 -2.692 RESID 96 (K): CB 28.747 28.747 31.653 -2.906 RESID 96 (K): H 6.928 6.928 7.497 -0.569 RESID 97 (T): N 113.320 113.320 113.752 -0.432 RESID 97 (T): HA 3.436 3.436 3.831 -0.395 RESID 97 (T): C 173.221 173.221 176.279 -3.058 RESID 97 (T): CA 62.710 62.710 66.606 -3.896 RESID 97 (T): CB 65.562 65.562 68.274 -2.712 RESID 97 (T): H 6.325 6.325 8.358 -2.033 RESID 98 (L): N 120.963 120.963 121.800 -0.837 RESID 98 (L): HA 3.625 3.625 4.231 -0.606 RESID 98 (L): C 174.713 174.713 177.920 -3.207 RESID 98 (L): CA 55.514 55.514 57.315 -1.801 RESID 98 (L): CB 39.728 39.728 41.856 -2.128 RESID 98 (L): H 7.536 7.536 7.523 0.013 RESID 99 (L): N 118.859 118.859 119.414 -0.555 RESID 99 (L): HA 3.672 3.672 3.904 -0.232 RESID 99 (L): C 177.458 177.458 178.495 -1.037 RESID 99 (L): CA 55.145 55.145 58.556 -3.411 RESID 99 (L): CB 38.857 38.857 40.930 -2.073 RESID 99 (L): H 8.179 8.179 8.300 -0.121 RESID 100 (D): N 118.703 118.703 118.189 0.514 RESID 100 (D): HA 4.221 4.221 4.284 -0.063 RESID 100 (D): C 176.472 176.472 178.264 -1.792 RESID 100 (D): CA 54.307 54.307 56.995 -2.688 RESID 100 (D): CB 37.358 37.358 40.589 -3.231 RESID 100 (D): H 7.867 7.867 8.054 -0.187 RESID 101 (Q): N 117.829 117.829 117.573 0.256 RESID 101 (Q): HA 4.200 4.200 4.181 0.019 RESID 101 (Q): C 174.508 174.508 178.217 -3.709 RESID 101 (Q): CA 54.688 54.688 58.276 -3.588 RESID 101 (Q): CB 25.597 25.597 29.220 -3.623 RESID 101 (Q): H 7.597 7.597 7.521 0.076 RESID 102 (M): N 118.406 118.406 114.657 3.749 RESID 102 (M): HA 3.864 3.864 4.550 -0.686 RESID 102 (M): C 172.820 172.820 177.695 -4.875 RESID 102 (M): CA 53.298 53.298 57.313 -4.016 RESID 102 (M): CB 31.207 31.207 32.278 -1.071 RESID 102 (M): H 7.434 7.434 8.289 -0.855 RESID 103 (K): N 115.889 115.889 117.535 -1.646 RESID 103 (K): HA 3.919 3.919 4.088 -0.169 RESID 103 (K): C 173.938 173.938 176.800 -2.862 RESID 103 (K): CA 56.437 56.437 58.207 -1.770 RESID 103 (K): CB 29.263 29.263 31.442 -2.179 RESID 103 (K): H 6.881 6.881 7.774 -0.893 RESID 104 (N): N 114.951 114.951 114.885 0.066 RESID 104 (N): HA 4.731 4.731 4.838 -0.107 RESID 104 (N): C 172.617 172.617 175.052 -2.435 RESID 104 (N): CA 50.266 50.266 52.856 -2.590 RESID 104 (N): CB 35.783 35.783 40.027 -4.244 RESID 104 (N): H 8.493 8.493 7.907 0.586 RESID 105 (Y): N 122.680 122.680 123.539 -0.859 RESID 105 (Y): HA 4.562 4.562 4.516 0.046 RESID 105 (Y): CA 55.433 55.433 60.108 -4.675 RESID 105 (Y): CB 35.832 35.832 39.161 -3.329 RESID 105 (Y): H 8.217 8.217 7.746 0.471 RESID 106 (R): N 128.872 128.872 126.158 2.714 RESID 106 (R): HA 4.265 4.265 4.464 -0.199 RESID 106 (R): CA 52.982 52.982 54.649 -1.667 RESID 106 (R): CB 28.130 28.130 32.594 -4.464 RESID 106 (R): H 8.801 8.801 7.923 0.878 RESID 107 (G): CA 42.401 42.401 44.679 -2.278 RESID 108 (E): N 117.000 117.000 120.964 -3.964 RESID 108 (E): HA 4.626 4.626 4.642 -0.016 RESID 108 (E): C 174.125 174.125 175.482 -1.357 RESID 108 (E): CA 53.788 53.788 56.026 -2.238 RESID 108 (E): CB 30.440 30.440 31.925 -1.485 RESID 108 (E): H 7.514 7.514 8.477 -0.963 RESID 109 (V): N 123.398 123.398 120.754 2.644 RESID 109 (V): HA 5.337 5.337 5.083 0.254 RESID 109 (V): C 170.606 170.606 173.917 -3.311 RESID 109 (V): CA 57.280 57.280 60.655 -3.375 RESID 109 (V): CB 32.657 32.657 35.870 -3.213 RESID 109 (V): H 8.942 8.942 8.172 0.770 RESID 110 (A): N 127.905 127.905 127.488 0.417 RESID 110 (A): HA 4.627 4.627 4.698 -0.071 RESID 110 (A): C 173.195 173.195 175.440 -2.245 RESID 110 (A): CA 47.346 47.346 49.822 -2.476 RESID 110 (A): CB 18.325 18.325 22.028 -3.703 RESID 110 (A): H 8.776 8.776 8.612 0.164 RESID 111 (S): N 110.523 110.523 114.793 -4.270 RESID 111 (S): HA 5.562 5.562 5.195 0.367 RESID 111 (S): C 170.719 170.719 173.735 -3.016 RESID 111 (S): CA 51.314 51.314 57.359 -6.045 RESID 111 (S): CB 61.907 61.907 63.535 -1.628 RESID 111 (S): H 7.480 7.480 7.887 -0.407 RESID 112 (F): N 125.567 125.567 123.248 2.319 RESID 112 (F): HA 6.356 6.356 5.621 0.735 RESID 112 (F): C 169.536 169.536 174.133 -4.597 RESID 112 (F): CA 50.371 50.371 56.761 -6.390 RESID 112 (F): CB 39.788 39.788 40.131 -0.343 RESID 112 (F): H 7.848 7.848 7.816 0.032 RESID 113 (F): N 115.065 115.065 113.973 1.092 RESID 113 (F): HA 6.104 6.104 4.901 1.203 RESID 113 (F): C 173.006 173.006 173.332 -0.326 RESID 113 (F): CA 50.262 50.262 54.635 -4.373 RESID 113 (F): CB 38.749 38.749 41.160 -2.411 RESID 113 (F): H 7.361 7.361 8.156 -0.795 RESID 114 (T): N 108.014 108.014 111.255 -3.241 RESID 114 (T): HA 4.999 4.999 4.401 0.598 RESID 114 (T): C 169.874 169.874 173.316 -3.442 RESID 114 (T): CA 56.500 56.500 60.221 -3.720 RESID 114 (T): CB 68.809 68.809 71.463 -2.654 RESID 114 (T): H 7.867 7.867 7.771 0.096 RESID 115 (S): N 115.049 115.049 119.632 -4.583 RESID 115 (S): HA 5.613 5.613 4.485 1.128 RESID 115 (S): C 171.247 171.247 174.212 -2.965 RESID 115 (S): CA 54.830 54.830 56.808 -1.978 RESID 115 (S): CB 63.992 63.992 65.527 -1.535 RESID 115 (S): H 8.970 8.970 8.293 0.677 RESID 116 (A): N 122.671 122.671 122.881 -0.210 RESID 116 (A): HA 4.985 4.985 4.328 0.657 RESID 116 (A): C 176.180 176.180 177.822 -1.642 RESID 116 (A): CA 49.200 49.200 51.255 -2.055 RESID 116 (A): CB 15.995 15.995 18.207 -2.212 RESID 116 (A): H 8.963 8.963 8.541 0.422 RESID 117 (G): N 107.387 107.387 107.432 -0.045 RESID 117 (G): C 172.528 172.528 173.424 -0.896 RESID 117 (G): CA 43.732 43.732 45.517 -1.784 RESID 117 (G): H 9.340 9.340 7.641 1.699 RESID 118 (T): N 113.481 113.481 110.767 2.714 RESID 118 (T): HA 4.651 4.651 4.611 0.040 RESID 118 (T): C 172.067 172.067 173.828 -1.761 RESID 118 (T): CA 57.357 57.357 60.204 -2.847 RESID 118 (T): CB 69.475 69.475 70.835 -1.360 RESID 118 (T): H 9.373 9.373 7.393 1.980 RESID 119 (N): N 113.202 113.202 116.608 -3.406 RESID 119 (N): HA 4.618 4.618 4.409 0.209 RESID 119 (N): C 173.114 173.114 176.521 -3.407 RESID 119 (N): CA 51.684 51.684 54.325 -2.642 RESID 119 (N): CB 33.730 33.730 37.218 -3.488 RESID 119 (N): H 8.908 8.908 8.851 0.057 RESID 120 (H): N 117.315 117.315 116.811 0.504 RESID 120 (H): HA 3.786 3.786 4.509 -0.723 RESID 120 (H): C 174.381 174.381 176.976 -2.595 RESID 120 (H): CA 54.516 54.516 58.875 -4.359 RESID 120 (H): CB 26.504 26.504 29.756 -3.252 RESID 120 (H): H 8.074 8.074 8.706 -0.632 RESID 121 (K): N 118.678 118.678 118.976 -0.298 RESID 121 (K): HA 3.834 3.834 3.918 -0.084 RESID 121 (K): C 176.564 176.564 178.622 -2.058 RESID 121 (K): CA 57.295 57.295 59.039 -1.744 RESID 121 (K): CB 28.942 28.942 31.916 -2.974 RESID 121 (K): H 8.336 8.336 7.873 0.463 RESID 122 (A): N 122.146 122.146 122.583 -0.437 RESID 122 (A): HA 3.695 3.695 4.176 -0.481 RESID 122 (A): C 175.163 175.163 179.686 -4.523 RESID 122 (A): CA 51.692 51.692 55.027 -3.335 RESID 122 (A): CB 15.718 15.718 18.001 -2.283 RESID 122 (A): H 7.584 7.584 7.620 -0.036 RESID 123 (Y): N 119.730 119.730 120.203 -0.473 RESID 123 (Y): HA 3.153 3.153 4.249 -1.096 RESID 123 (Y): C 174.340 174.340 177.892 -3.552 RESID 123 (Y): CA 60.398 60.398 62.097 -1.699 RESID 123 (Y): CB 34.663 34.663 38.529 -3.866 RESID 123 (Y): H 7.317 7.317 7.885 -0.568 RESID 124 (V): N 118.649 118.649 118.930 -0.281 RESID 124 (V): HA 3.202 3.202 3.537 -0.335 RESID 124 (V): C 175.603 175.603 178.328 -2.725 RESID 124 (V): CA 64.680 64.680 67.517 -2.837 RESID 124 (V): CB 29.289 29.289 31.259 -1.970 RESID 124 (V): H 7.799 7.799 8.355 -0.556 RESID 125 (S): N 114.475 114.475 114.966 -0.491 RESID 125 (S): HA 4.032 4.032 4.155 -0.123 RESID 125 (S): C 174.849 174.849 176.863 -2.014 RESID 125 (S): CA 59.002 59.002 62.383 -3.381 RESID 125 (S): CB 59.613 59.613 62.884 -3.271 RESID 125 (S): H 7.766 7.766 8.155 -0.389 RESID 126 (H): N 119.326 119.326 122.546 -3.220 RESID 126 (H): HA 4.127 4.127 4.341 -0.214 RESID 126 (H): C 172.865 172.865 177.509 -4.644 RESID 126 (H): CA 55.706 55.706 60.219 -4.513 RESID 126 (H): CB 25.993 25.993 30.383 -4.390 RESID 126 (H): H 8.569 8.569 8.241 0.328 RESID 127 (F): N 121.044 121.044 120.582 0.462 RESID 127 (F): HA 3.174 3.174 4.249 -1.075 RESID 127 (F): C 173.378 173.378 176.985 -3.607 RESID 127 (F): CA 60.867 60.867 61.130 -0.263 RESID 127 (F): CB 36.054 36.054 38.849 -2.795 RESID 127 (F): H 9.139 9.139 8.920 0.219 RESID 128 (N): N 114.893 114.893 117.133 -2.240 RESID 128 (N): HA 4.040 4.040 4.153 -0.113 RESID 128 (N): C 175.230 175.230 177.525 -2.295 RESID 128 (N): CA 54.300 54.300 56.218 -1.918 RESID 128 (N): CB 36.171 36.171 38.339 -2.168 RESID 128 (N): H 7.774 7.774 8.115 -0.341 RESID 129 (E): N 119.804 119.804 121.338 -1.534 RESID 129 (E): HA 4.040 4.040 3.812 0.228 RESID 129 (E): C 177.052 177.052 178.606 -1.554 RESID 129 (E): CA 56.730 56.730 59.369 -2.639 RESID 129 (E): CB 27.196 27.196 29.317 -2.121 RESID 129 (E): H 7.577 7.577 8.133 -0.556 RESID 130 (W): N 120.979 120.979 117.303 3.676 RESID 130 (W): HA 4.457 4.457 4.332 0.124 RESID 130 (W): C 174.329 174.329 174.849 -0.520 RESID 130 (W): CA 54.688 54.688 56.810 -2.122 RESID 130 (W): CB 26.991 26.991 28.297 -1.306 RESID 130 (W): H 8.225 8.225 8.020 0.205 RESID 131 (A): N 120.450 120.450 119.426 1.024 RESID 131 (A): HA 3.936 3.936 4.278 -0.342 RESID 131 (A): C 172.487 172.487 175.686 -3.199 RESID 131 (A): CA 48.434 48.434 51.560 -3.126 RESID 131 (A): CB 16.288 16.288 20.183 -3.895 RESID 131 (A): H 8.081 8.081 7.432 0.649 RESID 132 (D): N 117.813 117.813 120.287 -2.474 RESID 132 (D): HA 4.208 4.208 4.365 -0.157 RESID 132 (D): C 173.804 173.804 176.335 -2.531 RESID 132 (D): CA 54.181 54.181 56.014 -1.833 RESID 132 (D): CB 39.321 39.321 41.131 -1.810 RESID 132 (D): H 6.772 6.772 7.586 -0.814 RESID 133 (G): N 115.052 115.052 112.359 2.693 RESID 133 (G): C 172.078 172.078 174.271 -2.193 RESID 133 (G): CA 42.420 42.420 44.657 -2.237 RESID 133 (G): H 8.626 8.626 8.384 0.242 RESID 134 (L): N 120.063 120.063 123.579 -3.516 RESID 134 (L): HA 4.472 4.472 4.245 0.227 RESID 134 (L): C 174.079 174.079 176.161 -2.082 RESID 134 (L): CA 50.964 50.964 54.217 -3.253 RESID 134 (L): CB 40.370 40.370 42.516 -2.146 RESID 134 (L): H 8.094 8.094 7.747 0.347 RESID 135 (N): N 119.292 119.292 121.253 -1.961 RESID 135 (N): HA 4.623 4.623 4.583 0.040 RESID 135 (N): C 170.527 170.527 174.451 -3.924 RESID 135 (N): CA 49.002 49.002 53.601 -4.599 RESID 135 (N): CB 33.560 33.560 38.410 -4.850 RESID 135 (N): H 8.513 8.513 8.544 -0.031 RESID 136 (V): N 125.412 125.412 123.960 1.452 RESID 136 (V): HA 4.606 4.606 4.640 -0.034 RESID 136 (V): C 175.420 175.420 176.455 -1.035 RESID 136 (V): CA 58.382 58.382 61.026 -2.644 RESID 136 (V): CB 29.247 29.247 34.118 -4.872 RESID 136 (V): H 7.648 7.648 8.312 -0.664 RESID 137 (I): N 121.881 121.881 120.116 1.765 RESID 137 (I): HA 4.433 4.433 4.577 -0.144 RESID 137 (I): C 173.906 173.906 174.993 -1.087 RESID 137 (I): CA 58.978 58.978 60.988 -2.010 RESID 137 (I): CB 36.196 36.196 38.788 -2.592 RESID 137 (I): H 9.139 9.139 8.813 0.326 RESID 138 (G): N 108.226 108.226 106.131 2.095 RESID 138 (G): CA 43.391 43.391 45.312 -1.921 RESID 138 (G): H 6.645 6.645 7.445 -0.800 RESID 139 (V): N 119.408 119.408 121.059 -1.651 RESID 139 (V): HA 5.357 5.357 4.376 0.981 RESID 139 (V): C 172.327 172.327 175.441 -3.114 RESID 139 (V): CA 58.267 58.267 61.961 -3.694 RESID 139 (V): CB 32.743 32.743 32.061 0.682 RESID 139 (V): H 8.092 8.092 8.594 -0.502 RESID 140 (A): N 127.415 127.415 130.840 -3.425 RESID 140 (A): HA 4.445 4.445 4.910 -0.465 RESID 140 (A): C 170.718 170.718 175.946 -5.228 RESID 140 (A): CA 48.900 48.900 50.657 -1.758 RESID 140 (A): CB 21.059 21.059 22.332 -1.273 RESID 140 (A): H 9.093 9.093 8.458 0.635 RESID 141 (R): N 119.287 119.287 119.787 -0.500 RESID 141 (R): HA 2.487 2.487 5.139 -2.652 RESID 141 (R): C 173.375 173.375 176.525 -3.150 RESID 141 (R): CA 51.884 51.884 55.688 -3.804 RESID 141 (R): CB 28.684 28.684 31.491 -2.807 RESID 141 (R): H 7.620 7.620 8.549 -0.929 RESID 142 (D): N 125.999 125.999 121.321 4.678 RESID 142 (D): HA 3.724 3.724 4.338 -0.614 RESID 142 (D): C 169.292 169.292 176.433 -7.141 RESID 142 (D): CA 53.338 53.338 56.313 -2.975 RESID 142 (D): CB 36.677 36.677 40.353 -3.676 RESID 142 (D): H 9.482 9.482 8.770 0.712 RESID 143 (D): N 119.293 119.293 119.641 -0.348 RESID 143 (D): HA 4.306 4.306 4.375 -0.069 RESID 143 (D): C 175.686 175.686 177.323 -1.637 RESID 143 (D): CA 48.905 48.905 54.468 -5.563 RESID 143 (D): CB 36.312 36.312 40.143 -3.831 RESID 143 (D): H 8.108 8.108 8.527 -0.419 RESID 144 (S): N 115.303 115.303 115.395 -0.092 RESID 144 (S): HA 3.740 3.740 4.163 -0.423 RESID 144 (S): C 172.925 172.925 174.714 -1.789 RESID 144 (S): CA 59.213 59.213 60.860 -1.647 RESID 144 (S): CB 60.806 60.806 63.009 -2.203 RESID 144 (S): H 7.642 7.642 7.685 -0.043 RESID 145 (E): N 119.523 119.523 119.295 0.228 RESID 145 (E): HA 4.306 4.306 4.095 0.211 RESID 145 (E): CA 52.039 52.039 55.588 -3.549 RESID 145 (E): CB 26.800 26.800 29.634 -2.834 RESID 145 (E): H 7.771 7.771 7.743 0.028 RESID 146 (V): N 118.683 118.683 120.674 -1.991 RESID 146 (V): HA 2.941 2.941 3.558 -0.617 RESID 146 (V): C 174.591 174.591 176.807 -2.216 RESID 146 (V): CA 63.932 63.932 66.764 -2.832 RESID 146 (V): CB 29.047 29.047 31.659 -2.612 RESID 146 (V): H 6.352 6.352 7.076 -0.724 RESID 147 (D): N 119.312 119.312 115.006 4.306 RESID 147 (D): HA 4.055 4.055 4.344 -0.289 RESID 147 (D): C 174.783 174.783 177.021 -2.238 RESID 147 (D): CA 54.241 54.241 56.316 -2.075 RESID 147 (D): CB 37.233 37.233 40.828 -3.595 RESID 147 (D): H 8.370 8.370 8.479 -0.108 RESID 148 (K): N 119.342 119.342 116.288 3.054 RESID 148 (K): HA 3.937 3.937 4.395 -0.458 RESID 148 (K): C 176.384 176.384 179.120 -2.736 RESID 148 (K): CA 55.706 55.706 57.548 -1.842 RESID 148 (K): CB 29.511 29.511 32.501 -2.990 RESID 148 (K): H 7.040 7.040 7.524 -0.484 RESID 149 (W): N 118.258 118.258 120.892 -2.634 RESID 149 (W): HA 4.591 4.591 4.734 -0.143 RESID 149 (W): C 174.212 174.212 177.261 -3.049 RESID 149 (W): CA 53.745 53.745 57.208 -3.463 RESID 149 (W): CB 26.940 26.940 28.401 -1.461 RESID 149 (W): H 7.811 7.811 8.066 -0.255 RESID 150 (S): N 109.618 109.618 111.117 -1.499 RESID 150 (S): HA 4.234 4.234 4.660 -0.426 RESID 150 (S): C 170.189 170.189 173.997 -3.808 RESID 150 (S): CA 56.695 56.695 57.508 -0.813 RESID 150 (S): CB 61.935 61.935 63.442 -1.507 RESID 150 (S): H 7.793 7.793 7.891 -0.098 N HA C CA CB H RESID 4 (K): 0.145 -0.180 -1.283 -2.120 -1.556 0.190 RESID 5 (K): 10.093 -0.294 -0.361 -0.787 -6.425 1.804 RESID 6 (T): 9.811 0.407 -2.562 -1.173 -2.835 0.075 RESID 7 (L): 2.563 0.096 -4.091 -3.221 -3.593 0.426 RESID 8 (I): 3.925 0.324 -3.738 -3.264 -2.815 1.462 RESID 9 (L): -0.874 0.808 -1.828 -4.225 1.509 0.471 RESID 10 (Y): -8.558 0.386 -6.722 -1.575 -3.105 -0.802 RESID 11 (Y): -1.951 -0.543 -4.913 -1.526 0.478 -0.318 RESID 12 (S): -5.243 0.307 -3.713 -3.565 -1.266 -1.611 RESID 13 (W): 7.921 0.351 -0.721 -1.485 -1.974 1.814 RESID 14 (S): -1.363 -0.337 -1.811 -3.938 -2.566 1.530 RESID 15 (G): 0.065 ----- ----- -0.714 ----- -0.981 RESID 16 (E): 7.807 0.030 ----- -2.767 -2.737 2.762 RESID 17 (T): 9.134 -0.062 -3.474 -1.318 -4.238 2.822 RESID 18 (K): -2.167 -1.289 -4.787 -2.388 -2.320 -1.217 RESID 19 (K): -2.164 -0.177 ----- -2.525 -2.642 -0.367 RESID 20 (M): 1.591 0.192 -3.768 -5.272 -5.571 -0.120 RESID 21 (A): 2.175 -0.444 -2.580 -2.908 -1.689 0.595 RESID 22 (E): -0.527 -0.287 -2.122 -2.387 -2.700 0.034 RESID 23 (K): 2.027 -0.272 -1.304 -2.093 -3.074 0.538 RESID 24 (I): 2.472 -0.322 -2.228 -1.802 -2.998 0.553 RESID 25 (N): 0.685 -0.092 -3.765 -3.941 -0.585 -0.050 RESID 26 (S): -1.907 -0.174 -3.304 -2.960 -2.498 -0.483 RESID 27 (E): 0.130 -0.154 -3.565 -2.827 -3.633 -0.069 RESID 28 (I): -0.539 0.090 -4.000 -3.073 -3.189 -0.137 RESID 29 (K): 7.810 -0.176 -2.991 -1.098 -3.151 -0.008 RESID 30 (D): -1.949 -0.174 -3.388 -1.433 -2.140 0.334 RESID 31 (S): -1.617 0.537 -3.535 -3.812 -2.245 -0.018 RESID 32 (E): 1.738 0.140 -3.749 -2.586 -1.306 -0.142 RESID 33 (L): 3.931 0.810 -2.449 -2.572 0.616 0.366 RESID 34 (K): 1.028 -0.168 -4.840 -1.624 -2.090 0.916 RESID 35 (E): 3.201 -1.981 -2.241 -2.329 -4.046 -0.315 RESID 36 (V): 6.366 -0.660 -2.919 -1.546 -6.235 -0.305 RESID 37 (K): 6.117 0.116 -1.827 -2.663 -2.578 -0.461 RESID 38 (V): -5.016 -0.049 -2.023 -2.995 -1.757 0.100 RESID 39 (S): 2.168 -0.249 -1.444 -2.270 -3.143 0.504 RESID 40 (E): 4.320 -0.057 -2.886 -1.587 -2.934 0.635 RESID 41 (G): 0.832 ----- -3.124 -3.455 ----- -0.094 RESID 42 (T): 3.231 -0.472 -2.662 -1.218 -3.802 0.174 RESID 43 (F): -1.543 0.417 -3.894 -4.880 -4.638 0.037 RESID 44 (D): 2.514 -0.073 ----- -2.813 0.055 -0.506 RESID 45 (A): 3.857 -0.575 -2.301 -1.071 -2.875 -0.193 RESID 46 (D): 0.696 0.212 -2.132 -2.776 -0.897 1.999 RESID 47 (M): 7.321 -0.937 -2.033 -0.924 -3.685 0.805 RESID 48 (Y): 8.570 -1.014 ----- 1.749 -4.432 -0.259 RESID 49 (K): 0.377 0.139 ----- -3.950 -3.075 -0.096 RESID 50 (T): 6.958 -0.633 ----- -0.515 -2.189 -0.414 RESID 51 (S): -3.821 -0.254 ----- -4.113 -2.874 -0.671 RESID 52 (D): -2.089 -0.132 ----- -2.315 -2.883 0.029 RESID 53 (I): 1.864 0.252 -2.520 -2.552 -0.843 -0.103 RESID 54 (A): -0.417 0.122 -2.369 -2.912 -2.893 0.256 RESID 55 (L): -2.167 -0.056 -1.714 -2.746 -2.676 -0.258 RESID 56 (D): 0.610 0.157 -2.510 -3.117 -2.327 -0.242 RESID 57 (Q): 2.334 -0.166 -2.601 -3.588 -5.127 0.126 RESID 58 (I): 0.654 -0.712 -1.308 -1.239 -2.584 0.528 RESID 59 (Q): -3.011 -0.128 -3.014 -2.785 -2.305 0.010 RESID 60 (G): -0.206 ----- -3.283 -2.646 ----- -0.809 RESID 61 (N): -0.707 -0.018 -3.809 -2.902 -2.451 -0.052 RESID 62 (K): -0.301 -0.269 -3.310 -2.929 -0.902 -0.626 RESID 63 (D): -0.785 0.059 -1.243 -2.594 -3.297 -0.096 RESID 64 (F): 3.658 -0.887 ----- 1.437 -2.518 1.182 RESID 65 (P): ----- -0.270 -1.874 -2.803 -3.911 ----- RESID 66 (E): 4.375 -0.600 -2.214 -1.507 -6.144 -0.215 RESID 67 (I): -2.266 0.423 -3.085 -3.187 -1.463 0.061 RESID 68 (Q): 2.410 -0.124 -2.844 -2.691 -2.482 0.047 RESID 69 (L): 5.819 -0.058 -4.032 -1.793 -0.640 0.321 RESID 70 (D): 2.008 -0.263 -3.349 -2.896 -3.145 -0.190 RESID 71 (N): -2.019 -0.315 -2.518 -1.755 -3.515 -0.111 RESID 72 (I): 1.446 -0.173 -2.430 -2.534 -2.654 -0.418 RESID 73 (D): 0.701 0.151 -1.757 -4.913 -4.540 -0.074 RESID 74 (Y): 0.047 -1.041 -2.567 1.844 -4.183 -1.339 RESID 75 (N): -9.435 0.049 -2.569 -1.952 -3.141 -0.322 RESID 76 (N): 3.841 -0.208 -3.710 -2.195 -2.893 -0.250 RESID 77 (Y): -2.456 -0.337 -3.493 -2.984 -2.735 -0.083 RESID 78 (D): 1.505 0.039 -2.894 -2.984 -2.165 0.472 RESID 79 (L): 4.670 -0.279 -3.935 -2.516 -3.915 -0.105 RESID 80 (I): 3.096 0.212 -2.758 -2.812 -2.720 0.634 RESID 81 (L): -1.707 0.050 -2.941 -4.322 -2.920 1.091 RESID 82 (I): 0.071 -0.283 -2.475 -3.390 -4.257 0.570 RESID 83 (G): 7.887 ----- ----- -2.464 ----- 1.335 RESID 84 (S): 1.502 0.383 ----- -4.262 -0.554 0.016 RESID 85 (P): ----- 0.793 -0.760 -3.480 -1.935 ----- RESID 86 (V): -4.981 -0.304 -2.967 -4.149 -2.073 -0.382 RESID 87 (W): 2.902 -0.470 -2.612 -4.245 -4.912 0.417 RESID 88 (S): 5.083 0.306 -3.084 -4.216 -4.090 1.221 RESID 89 (G): 14.416 ----- ----- -2.134 ----- -1.817 RESID 90 (Y): 3.099 -0.567 ----- -1.085 -1.804 0.703 RESID 91 (P): ----- -0.147 -6.375 -3.580 -5.947 ----- RESID 92 (A): -4.146 -0.036 0.240 -0.988 -1.136 -1.169 RESID 93 (T): 3.200 ----- ----- ----- -3.333 -0.957 RESID 94 (P): ----- -0.705 -2.744 -0.791 -2.578 ----- RESID 95 (I): -6.280 -0.771 -2.820 -2.555 -5.247 0.058 RESID 96 (K): 0.697 -0.892 -3.726 -2.692 -2.906 -0.569 RESID 97 (T): -0.432 -0.395 -3.058 -3.896 -2.712 -2.033 RESID 98 (L): -0.837 -0.606 -3.207 -1.801 -2.128 0.013 RESID 99 (L): -0.555 -0.232 -1.037 -3.411 -2.073 -0.121 RESID 100 (D): 0.514 -0.063 -1.792 -2.688 -3.231 -0.187 RESID 101 (Q): 0.256 0.019 -3.709 -3.588 -3.623 0.076 RESID 102 (M): 3.749 -0.686 -4.875 -4.016 -1.071 -0.855 RESID 103 (K): -1.646 -0.169 -2.862 -1.770 -2.179 -0.893 RESID 104 (N): 0.066 -0.107 -2.435 -2.590 -4.244 0.586 RESID 105 (Y): -0.859 0.046 ----- -4.675 -3.329 0.471 RESID 106 (R): 2.714 -0.199 ----- -1.667 -4.464 0.878 RESID 107 (G): ----- ----- ----- -2.278 ----- ----- RESID 108 (E): -3.964 -0.016 -1.357 -2.238 -1.485 -0.963 RESID 109 (V): 2.644 0.254 -3.311 -3.375 -3.213 0.770 RESID 110 (A): 0.417 -0.071 -2.245 -2.476 -3.703 0.164 RESID 111 (S): -4.270 0.367 -3.016 -6.045 -1.628 -0.407 RESID 112 (F): 2.319 0.735 -4.597 -6.390 -0.343 0.032 RESID 113 (F): 1.092 1.203 -0.326 -4.373 -2.411 -0.795 RESID 114 (T): -3.241 0.598 -3.442 -3.720 -2.654 0.096 RESID 115 (S): -4.583 1.128 -2.965 -1.978 -1.535 0.677 RESID 116 (A): -0.210 0.657 -1.642 -2.055 -2.212 0.422 RESID 117 (G): -0.045 ----- -0.896 -1.784 ----- 1.699 RESID 118 (T): 2.714 0.040 -1.761 -2.847 -1.360 1.980 RESID 119 (N): -3.406 0.209 -3.407 -2.642 -3.488 0.057 RESID 120 (H): 0.504 -0.723 -2.595 -4.359 -3.252 -0.632 RESID 121 (K): -0.298 -0.084 -2.058 -1.744 -2.974 0.463 RESID 122 (A): -0.437 -0.481 -4.523 -3.335 -2.283 -0.036 RESID 123 (Y): -0.473 -1.096 -3.552 -1.699 -3.866 -0.568 RESID 124 (V): -0.281 -0.335 -2.725 -2.837 -1.970 -0.556 RESID 125 (S): -0.491 -0.123 -2.014 -3.381 -3.271 -0.389 RESID 126 (H): -3.220 -0.214 -4.644 -4.513 -4.390 0.328 RESID 127 (F): 0.462 -1.075 -3.607 -0.263 -2.795 0.219 RESID 128 (N): -2.240 -0.113 -2.295 -1.918 -2.168 -0.341 RESID 129 (E): -1.534 0.228 -1.554 -2.639 -2.121 -0.556 RESID 130 (W): 3.676 0.124 -0.520 -2.122 -1.306 0.205 RESID 131 (A): 1.024 -0.342 -3.199 -3.126 -3.895 0.649 RESID 132 (D): -2.474 -0.157 -2.531 -1.833 -1.810 -0.814 RESID 133 (G): 2.693 ----- -2.193 -2.237 ----- 0.242 RESID 134 (L): -3.516 0.227 -2.082 -3.253 -2.146 0.347 RESID 135 (N): -1.961 0.040 -3.924 -4.599 -4.850 -0.031 RESID 136 (V): 1.452 -0.034 -1.035 -2.644 -4.872 -0.664 RESID 137 (I): 1.765 -0.144 -1.087 -2.010 -2.592 0.326 RESID 138 (G): 2.095 ----- ----- -1.921 ----- -0.800 RESID 139 (V): -1.651 0.981 -3.114 -3.694 0.682 -0.502 RESID 140 (A): -3.425 -0.465 -5.228 -1.758 -1.273 0.635 RESID 141 (R): -0.500 -2.652 -3.150 -3.804 -2.807 -0.929 RESID 142 (D): 4.678 -0.614 -7.141 -2.975 -3.676 0.712 RESID 143 (D): -0.348 -0.069 -1.637 -5.563 -3.831 -0.419 RESID 144 (S): -0.092 -0.423 -1.789 -1.647 -2.203 -0.043 RESID 145 (E): 0.228 0.211 ----- -3.549 -2.834 0.028 RESID 146 (V): -1.991 -0.617 -2.216 -2.832 -2.612 -0.724 RESID 147 (D): 4.306 -0.289 -2.238 -2.075 -3.595 -0.108 RESID 148 (K): 3.054 -0.458 -2.736 -1.842 -2.990 -0.484 RESID 149 (W): -2.634 -0.143 -3.049 -3.463 -1.461 -0.255 RESID 150 (S): -1.499 -0.426 -3.808 -0.813 -1.507 -0.098 DATA CS_STAT_INFO N RMS: 3.705 ppm Count: 143 Average Difference: -0.811 +/- 3.627 ppm DATA CS_STAT_INFO HA RMS: 0.530 ppm Count: 138 Average Difference: 0.151 +/- 0.510 ppm DATA CS_STAT_INFO C RMS: 3.048 ppm Count: 127 Average Difference: 2.797 +/- 1.215 ppm DATA CS_STAT_INFO CA RMS: 2.920 ppm Count: 147 Average Difference: 2.628 +/- 1.278 ppm DATA CS_STAT_INFO CB RMS: 3.057 ppm Count: 139 Average Difference: 2.741 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.766 ppm Count: 143 Average Difference: -0.050 +/- 0.767 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.638 125.638 122.119 3.519 RESID 3 (A): HA 4.365 4.365 4.527 -0.162 RESID 3 (A): CA 49.298 49.298 51.473 -2.175 RESID 3 (A): CB 16.859 16.859 18.839 -1.980 RESID 3 (A): H 8.325 8.325 8.187 0.138 RESID 4 (K): N 121.813 121.813 121.513 0.300 RESID 4 (K): HA 4.227 4.227 4.528 -0.301 RESID 4 (K): C 174.574 174.574 174.702 -0.128 RESID 4 (K): CA 53.781 53.781 55.420 -1.639 RESID 4 (K): CB 31.490 31.490 32.044 -0.554 RESID 4 (K): H 8.486 8.486 8.147 0.339 RESID 5 (K): N 129.722 129.722 123.327 6.395 RESID 5 (K): HA 4.518 4.518 4.711 -0.193 RESID 5 (K): C 174.720 174.720 174.739 -0.019 RESID 5 (K): CA 54.722 54.722 55.654 -0.932 RESID 5 (K): CB 29.785 29.785 36.585 -6.800 RESID 5 (K): H 10.015 10.015 8.449 1.566 RESID 6 (T): N 126.254 126.254 118.698 7.556 RESID 6 (T): HA 5.654 5.654 5.162 0.492 RESID 6 (T): C 169.926 169.926 172.826 -2.900 RESID 6 (T): CA 60.598 60.598 61.876 -1.278 RESID 6 (T): CB 68.041 68.041 69.749 -1.708 RESID 6 (T): H 8.538 8.538 8.596 -0.058 RESID 7 (L): N 130.775 130.775 129.851 0.924 RESID 7 (L): HA 4.594 4.594 4.710 -0.116 RESID 7 (L): C 170.404 170.404 174.647 -4.243 RESID 7 (L): CA 49.933 49.933 53.211 -3.278 RESID 7 (L): CB 40.728 40.728 42.933 -2.205 RESID 7 (L): H 8.575 8.575 8.383 0.192 RESID 8 (I): N 127.242 127.242 128.431 -1.189 RESID 8 (I): HA 4.848 4.848 4.426 0.422 RESID 8 (I): C 170.936 170.936 174.843 -3.907 RESID 8 (I): CA 57.252 57.252 60.792 -3.540 RESID 8 (I): CB 36.935 36.935 37.526 -0.591 RESID 8 (I): H 9.217 9.217 7.917 1.300 RESID 9 (L): N 127.183 127.183 128.576 -1.393 RESID 9 (L): HA 5.694 5.694 4.971 0.723 RESID 9 (L): C 173.824 173.824 176.016 -2.192 RESID 9 (L): CA 49.839 49.839 53.853 -4.014 RESID 9 (L): CB 43.963 43.963 42.544 1.419 RESID 9 (L): H 9.248 9.248 8.589 0.659 RESID 10 (Y): N 113.330 113.330 121.282 -7.952 RESID 10 (Y): HA 5.514 5.514 5.491 0.023 RESID 10 (Y): C 167.898 167.898 172.995 -5.097 RESID 10 (Y): CA 52.875 52.875 54.282 -1.407 RESID 10 (Y): CB 38.436 38.436 41.510 -3.074 RESID 10 (Y): H 7.306 7.306 9.402 -2.096 RESID 11 (Y): N 121.297 121.297 123.835 -2.538 RESID 11 (Y): HA 4.762 4.762 5.007 -0.245 RESID 11 (Y): C 169.698 169.698 174.447 -4.749 RESID 11 (Y): CA 54.047 54.047 54.751 -0.704 RESID 11 (Y): CB 40.538 40.538 39.957 0.581 RESID 11 (Y): H 7.891 7.891 8.297 -0.406 RESID 12 (S): N 117.763 117.763 124.364 -6.601 RESID 12 (S): HA 4.679 4.679 4.219 0.460 RESID 12 (S): C 170.075 170.075 174.373 -4.298 RESID 12 (S): CA 53.619 53.619 56.805 -3.186 RESID 12 (S): CB 62.847 62.847 62.695 0.152 RESID 12 (S): H 7.557 7.557 8.305 -0.748 RESID 13 (W): N 135.232 135.232 130.024 5.208 RESID 13 (W): HA 4.636 4.636 3.763 0.873 RESID 13 (W): C 175.708 175.708 175.603 0.105 RESID 13 (W): CA 58.116 58.116 60.349 -2.233 RESID 13 (W): CB 27.635 27.635 29.460 -1.825 RESID 13 (W): H 9.755 9.755 7.796 1.959 RESID 14 (S): N 113.789 113.789 110.412 3.377 RESID 14 (S): HA 4.223 4.223 4.504 -0.281 RESID 14 (S): C 172.747 172.747 173.621 -0.874 RESID 14 (S): CA 53.828 53.828 58.455 -4.627 RESID 14 (S): CB 60.037 60.037 64.084 -4.047 RESID 14 (S): H 10.026 10.026 8.447 1.579 RESID 15 (G): N 110.489 110.489 108.760 1.729 RESID 15 (G): CA 44.659 44.659 45.350 -0.691 RESID 15 (G): H 7.391 7.391 8.282 -0.891 RESID 16 (E): N 129.005 129.005 119.953 9.052 RESID 16 (E): HA 4.063 4.063 4.354 -0.291 RESID 16 (E): CA 56.761 56.761 56.548 0.213 RESID 16 (E): CB 26.412 26.412 30.387 -3.975 RESID 16 (E): H 11.550 11.550 8.134 3.416 RESID 17 (T): N 123.016 123.016 116.080 6.936 RESID 17 (T): HA 4.035 4.035 3.969 0.066 RESID 17 (T): C 173.360 173.360 176.198 -2.838 RESID 17 (T): CA 64.303 64.303 66.034 -1.731 RESID 17 (T): CB 63.999 63.999 68.490 -4.491 RESID 17 (T): H 11.293 11.293 8.298 2.995 RESID 18 (K): N 120.156 120.156 120.141 0.015 RESID 18 (K): HA 2.856 2.856 4.332 -1.476 RESID 18 (K): C 173.901 173.901 178.813 -4.912 RESID 18 (K): CA 56.834 56.834 59.274 -2.440 RESID 18 (K): CB 29.481 29.481 32.252 -2.771 RESID 18 (K): H 6.940 6.940 8.294 -1.354 RESID 19 (K): N 117.237 117.237 118.208 -0.971 RESID 19 (K): HA 3.923 3.923 4.042 -0.119 RESID 19 (K): CA 56.324 56.324 59.184 -2.860 RESID 19 (K): CB 29.361 29.361 32.167 -2.806 RESID 19 (K): H 7.212 7.212 7.516 -0.304 RESID 20 (M): N 119.268 119.268 117.203 2.065 RESID 20 (M): HA 4.413 4.413 4.161 0.252 RESID 20 (M): C 173.625 173.625 176.990 -3.365 RESID 20 (M): CA 52.261 52.261 55.654 -3.393 RESID 20 (M): CB 26.680 26.680 31.854 -5.174 RESID 20 (M): H 7.600 7.600 7.700 -0.100 RESID 21 (A): N 123.669 123.669 121.603 2.066 RESID 21 (A): HA 3.482 3.482 3.772 -0.290 RESID 21 (A): C 176.628 176.628 178.748 -2.120 RESID 21 (A): CA 52.374 52.374 54.708 -2.334 RESID 21 (A): CB 16.495 16.495 17.814 -1.319 RESID 21 (A): H 8.738 8.738 7.321 1.417 RESID 22 (E): N 117.242 117.242 118.796 -1.554 RESID 22 (E): HA 3.673 3.673 3.808 -0.135 RESID 22 (E): C 176.698 176.698 178.754 -2.056 RESID 22 (E): CA 56.540 56.540 59.227 -2.688 RESID 22 (E): CB 26.434 26.434 28.983 -2.549 RESID 22 (E): H 7.959 7.959 7.809 0.150 RESID 23 (K): N 123.302 123.302 120.393 2.909 RESID 23 (K): HA 3.821 3.821 3.949 -0.128 RESID 23 (K): C 177.389 177.389 178.749 -1.360 RESID 23 (K): CA 56.922 56.922 59.932 -3.010 RESID 23 (K): CB 29.514 29.514 32.317 -2.803 RESID 23 (K): H 7.703 7.703 7.501 0.202 RESID 24 (I): N 122.208 122.208 117.916 4.292 RESID 24 (I): HA 3.283 3.283 3.647 -0.364 RESID 24 (I): C 174.934 174.934 177.430 -2.496 RESID 24 (I): CA 63.292 63.292 64.380 -1.088 RESID 24 (I): CB 34.738 34.738 37.628 -2.890 RESID 24 (I): H 8.535 8.535 7.523 1.012 RESID 25 (N): N 118.640 118.640 118.045 0.595 RESID 25 (N): HA 4.227 4.227 4.320 -0.093 RESID 25 (N): C 173.530 173.530 177.379 -3.849 RESID 25 (N): CA 52.211 52.211 56.410 -4.199 RESID 25 (N): CB 38.104 38.104 38.917 -0.813 RESID 25 (N): H 8.317 8.317 8.303 0.014 RESID 26 (S): N 111.990 111.990 116.294 -4.304 RESID 26 (S): HA 4.153 4.153 4.185 -0.032 RESID 26 (S): C 172.110 172.110 176.012 -3.902 RESID 26 (S): CA 57.905 57.905 61.131 -3.226 RESID 26 (S): CB 60.655 60.655 63.028 -2.373 RESID 26 (S): H 7.369 7.369 8.334 -0.965 RESID 27 (E): N 120.201 120.201 117.535 2.666 RESID 27 (E): HA 4.101 4.101 4.238 -0.137 RESID 27 (E): C 173.673 173.673 176.591 -2.918 RESID 27 (E): CA 54.235 54.235 56.918 -2.683 RESID 27 (E): CB 26.601 26.601 29.909 -3.308 RESID 27 (E): H 7.451 7.451 7.950 -0.499 RESID 28 (I): N 118.762 118.762 120.199 -1.437 RESID 28 (I): HA 4.199 4.199 4.271 -0.072 RESID 28 (I): C 172.487 172.487 174.921 -2.434 RESID 28 (I): CA 57.732 57.732 60.325 -2.593 RESID 28 (I): CB 35.738 35.738 40.396 -4.658 RESID 28 (I): H 7.255 7.255 7.209 0.046 RESID 29 (K): N 130.563 130.563 126.783 3.780 RESID 29 (K): HA 4.002 4.002 4.258 -0.256 RESID 29 (K): C 174.386 174.386 176.337 -1.951 RESID 29 (K): CA 55.535 55.535 57.569 -2.034 RESID 29 (K): CB 29.586 29.586 33.156 -3.570 RESID 29 (K): H 8.564 8.564 8.567 -0.003 RESID 30 (D): N 119.357 119.357 119.090 0.267 RESID 30 (D): HA 4.402 4.402 4.432 -0.030 RESID 30 (D): C 172.570 172.570 175.518 -2.948 RESID 30 (D): CA 53.436 53.436 55.274 -1.838 RESID 30 (D): CB 36.744 36.744 40.361 -3.617 RESID 30 (D): H 8.920 8.920 8.734 0.186 RESID 31 (S): N 114.019 114.019 112.214 1.805 RESID 31 (S): HA 4.782 4.782 4.991 -0.209 RESID 31 (S): C 171.150 171.150 174.561 -3.411 RESID 31 (S): CA 55.551 55.551 57.846 -2.295 RESID 31 (S): CB 62.259 62.259 65.290 -3.031 RESID 31 (S): H 8.006 8.006 7.789 0.217 RESID 32 (E): N 121.455 121.455 121.786 -0.331 RESID 32 (E): HA 4.740 4.740 4.627 0.113 RESID 32 (E): C 171.185 171.185 174.975 -3.790 RESID 32 (E): CA 52.081 52.081 54.528 -2.447 RESID 32 (E): CB 30.827 30.827 33.679 -2.852 RESID 32 (E): H 8.145 8.145 8.675 -0.530 RESID 33 (L): N 126.176 126.176 121.163 5.013 RESID 33 (L): HA 5.306 5.306 5.054 0.252 RESID 33 (L): C 173.365 173.365 175.766 -2.401 RESID 33 (L): CA 51.440 51.440 53.557 -2.117 RESID 33 (L): CB 43.635 43.635 45.740 -2.105 RESID 33 (L): H 8.589 8.589 8.414 0.175 RESID 34 (K): N 127.200 127.200 122.104 5.096 RESID 34 (K): HA 4.596 4.596 4.843 -0.247 RESID 34 (K): C 169.622 169.622 174.248 -4.626 RESID 34 (K): CA 52.329 52.329 55.220 -2.891 RESID 34 (K): CB 34.200 34.200 37.279 -3.079 RESID 34 (K): H 9.380 9.380 9.141 0.239 RESID 35 (E): N 122.324 122.324 124.067 -1.743 RESID 35 (E): HA 3.333 3.333 5.597 -2.264 RESID 35 (E): C 172.734 172.734 175.426 -2.692 RESID 35 (E): CA 52.612 52.612 54.914 -2.302 RESID 35 (E): CB 29.319 29.319 32.397 -3.078 RESID 35 (E): H 8.094 8.094 8.598 -0.504 RESID 36 (V): N 126.781 126.781 120.314 6.467 RESID 36 (V): HA 3.839 3.839 4.405 -0.566 RESID 36 (V): C 171.482 171.482 174.492 -3.010 RESID 36 (V): CA 59.405 59.405 60.860 -1.455 RESID 36 (V): CB 29.348 29.348 34.846 -5.498 RESID 36 (V): H 8.660 8.660 8.405 0.255 RESID 37 (K): N 126.065 126.065 125.336 0.729 RESID 37 (K): HA 4.965 4.965 4.884 0.081 RESID 37 (K): C 173.187 173.187 174.536 -1.349 RESID 37 (K): CA 52.280 52.280 54.596 -2.316 RESID 37 (K): CB 32.921 32.921 35.137 -2.216 RESID 37 (K): H 7.809 7.809 8.259 -0.450 RESID 38 (V): N 111.020 111.020 115.051 -4.031 RESID 38 (V): HA 4.824 4.824 4.760 0.064 RESID 38 (V): C 173.604 173.604 175.212 -1.608 RESID 38 (V): CA 56.383 56.383 58.455 -2.072 RESID 38 (V): CB 32.376 32.376 34.575 -2.199 RESID 38 (V): H 8.305 8.305 8.127 0.178 RESID 39 (S): N 117.887 117.887 115.642 2.245 RESID 39 (S): HA 4.183 4.183 4.325 -0.142 RESID 39 (S): C 173.538 173.538 175.317 -1.779 RESID 39 (S): CA 56.279 56.279 58.699 -2.420 RESID 39 (S): CB 60.537 60.537 64.205 -3.668 RESID 39 (S): H 8.847 8.847 8.570 0.277 RESID 40 (E): N 126.316 126.316 124.255 2.061 RESID 40 (E): HA 4.154 4.154 4.145 0.009 RESID 40 (E): C 174.586 174.586 177.615 -3.029 RESID 40 (E): CA 55.812 55.812 58.289 -2.477 RESID 40 (E): CB 26.720 26.720 29.828 -3.108 RESID 40 (E): H 9.049 9.049 8.572 0.477 RESID 41 (G): N 112.494 112.494 108.971 3.523 RESID 41 (G): C 171.994 171.994 175.468 -3.474 RESID 41 (G): CA 42.462 42.462 45.683 -3.221 RESID 41 (G): H 8.780 8.780 9.018 -0.238 RESID 42 (T): N 118.631 118.631 116.410 2.221 RESID 42 (T): HA 3.582 3.582 3.974 -0.392 RESID 42 (T): C 171.225 171.225 174.041 -2.816 RESID 42 (T): CA 64.104 64.104 65.421 -1.317 RESID 42 (T): CB 65.914 65.914 69.608 -3.694 RESID 42 (T): H 7.737 7.737 7.495 0.242 RESID 43 (F): N 116.279 116.279 116.220 0.059 RESID 43 (F): HA 5.020 5.020 4.530 0.490 RESID 43 (F): C 170.141 170.141 174.004 -3.863 RESID 43 (F): CA 52.472 52.472 57.496 -5.024 RESID 43 (F): CB 37.385 37.385 42.421 -5.036 RESID 43 (F): H 8.114 8.114 7.950 0.164 RESID 44 (D): N 121.513 121.513 120.217 1.296 RESID 44 (D): HA 4.851 4.851 4.743 0.108 RESID 44 (D): CA 50.212 50.212 53.885 -3.673 RESID 44 (D): CB 44.385 44.385 41.888 2.497 RESID 44 (D): H 7.774 7.774 8.558 -0.784 RESID 45 (A): N 125.663 125.663 121.336 4.327 RESID 45 (A): HA 4.211 4.211 4.645 -0.434 RESID 45 (A): C 175.139 175.139 176.267 -1.128 RESID 45 (A): CA 51.436 51.436 53.330 -1.894 RESID 45 (A): CB 16.232 16.232 17.774 -1.542 RESID 45 (A): H 8.324 8.324 8.188 0.136 RESID 46 (D): N 119.288 119.288 117.200 2.088 RESID 46 (D): HA 4.825 4.825 4.665 0.160 RESID 46 (D): C 175.013 175.013 177.164 -2.151 RESID 46 (D): CA 51.161 51.161 53.546 -2.385 RESID 46 (D): CB 41.233 41.233 42.280 -1.047 RESID 46 (D): H 9.618 9.618 8.050 1.568 RESID 47 (M): N 127.347 127.347 122.700 4.647 RESID 47 (M): HA 3.456 3.456 4.395 -0.939 RESID 47 (M): C 173.605 173.605 175.963 -2.358 RESID 47 (M): CA 56.699 56.699 58.202 -1.503 RESID 47 (M): CB 29.930 29.930 33.601 -3.671 RESID 47 (M): H 9.178 9.178 8.674 0.504 RESID 48 (Y): N 121.040 121.040 112.490 8.550 RESID 48 (Y): HA 3.872 3.872 5.015 -1.143 RESID 48 (Y): CA 58.712 58.712 56.456 2.256 RESID 48 (Y): CB 33.638 33.638 38.488 -4.850 RESID 48 (Y): H 7.881 7.881 8.030 -0.149 RESID 49 (K): N 121.754 121.754 120.914 0.840 RESID 49 (K): HA 4.105 4.105 4.122 -0.017 RESID 49 (K): CA 56.385 56.385 58.996 -2.611 RESID 49 (K): CB 29.164 29.164 32.658 -3.494 RESID 49 (K): H 8.365 8.365 8.294 0.071 RESID 50 (T): N 117.557 117.557 110.153 7.404 RESID 50 (T): HA 3.586 3.586 3.771 -0.185 RESID 50 (T): CA 65.634 65.634 65.922 -0.288 RESID 50 (T): CB 65.904 65.904 68.533 -2.629 RESID 50 (T): H 8.007 8.007 7.980 0.027 RESID 51 (S): N 115.110 115.110 115.070 0.040 RESID 51 (S): HA 3.974 3.974 4.320 -0.346 RESID 51 (S): CA 59.042 59.042 60.623 -1.581 RESID 51 (S): CB 59.835 59.835 62.771 -2.936 RESID 51 (S): H 7.606 7.606 8.402 -0.796 RESID 52 (D): N 119.713 119.713 121.354 -1.641 RESID 52 (D): HA 4.308 4.308 4.620 -0.312 RESID 52 (D): CA 54.526 54.526 56.367 -1.841 RESID 52 (D): CB 37.688 37.688 41.671 -3.983 RESID 52 (D): H 7.552 7.552 7.608 -0.056 RESID 53 (I): N 121.982 121.982 120.809 1.173 RESID 53 (I): HA 3.722 3.722 3.417 0.305 RESID 53 (I): C 175.325 175.325 177.611 -2.286 RESID 53 (I): CA 62.544 62.544 65.289 -2.745 RESID 53 (I): CB 36.699 36.699 37.474 -0.775 RESID 53 (I): H 7.815 7.815 7.671 0.144 RESID 54 (A): N 121.552 121.552 119.816 1.736 RESID 54 (A): HA 4.317 4.317 4.216 0.101 RESID 54 (A): C 177.475 177.475 178.271 -0.796 RESID 54 (A): CA 52.022 52.022 54.514 -2.492 RESID 54 (A): CB 15.984 15.984 18.742 -2.758 RESID 54 (A): H 8.332 8.332 7.757 0.575 RESID 55 (L): N 117.176 117.176 118.981 -1.805 RESID 55 (L): HA 3.934 3.934 3.982 -0.048 RESID 55 (L): C 176.532 176.532 177.948 -1.416 RESID 55 (L): CA 55.331 55.331 56.642 -1.311 RESID 55 (L): CB 38.428 38.428 42.187 -3.759 RESID 55 (L): H 8.195 8.195 7.333 0.862 RESID 56 (D): N 120.056 120.056 119.665 0.391 RESID 56 (D): HA 4.467 4.467 4.181 0.286 RESID 56 (D): C 176.585 176.585 178.353 -1.768 RESID 56 (D): CA 54.550 54.550 57.436 -2.886 RESID 56 (D): CB 38.305 38.305 40.818 -2.513 RESID 56 (D): H 7.806 7.806 8.064 -0.258 RESID 57 (Q): N 120.020 120.020 115.925 4.095 RESID 57 (Q): HA 4.123 4.123 4.194 -0.071 RESID 57 (Q): C 175.689 175.689 176.706 -1.017 RESID 57 (Q): CA 54.405 54.405 56.261 -1.855 RESID 57 (Q): CB 23.769 23.769 28.546 -4.777 RESID 57 (Q): H 7.661 7.661 7.697 -0.036 RESID 58 (I): N 120.644 120.644 119.795 0.849 RESID 58 (I): HA 3.576 3.576 4.073 -0.497 RESID 58 (I): C 176.237 176.237 177.095 -0.858 RESID 58 (I): CA 62.506 62.506 62.401 0.105 RESID 58 (I): CB 36.029 36.029 38.965 -2.936 RESID 58 (I): H 8.228 8.228 7.560 0.668 RESID 59 (Q): N 115.498 115.498 118.094 -2.596 RESID 59 (Q): HA 4.142 4.142 4.224 -0.082 RESID 59 (Q): C 173.781 173.781 177.205 -3.424 RESID 59 (Q): CA 53.982 53.982 57.296 -3.314 RESID 59 (Q): CB 26.611 26.611 29.309 -2.698 RESID 59 (Q): H 8.331 8.331 8.224 0.107 RESID 60 (G): N 106.623 106.623 106.096 0.527 RESID 60 (G): C 172.068 172.068 175.135 -3.067 RESID 60 (G): CA 42.873 42.873 45.414 -2.541 RESID 60 (G): H 7.611 7.611 8.404 -0.793 RESID 61 (N): N 117.691 117.691 117.798 -0.107 RESID 61 (N): HA 4.544 4.544 4.671 -0.127 RESID 61 (N): C 171.946 171.946 175.732 -3.786 RESID 61 (N): CA 51.569 51.569 54.296 -2.727 RESID 61 (N): CB 36.360 36.360 38.980 -2.620 RESID 61 (N): H 8.151 8.151 8.174 -0.023 RESID 62 (K): N 118.289 118.289 118.680 -0.391 RESID 62 (K): HA 4.328 4.328 4.525 -0.197 RESID 62 (K): C 171.773 171.773 174.528 -2.755 RESID 62 (K): CA 51.296 51.296 54.088 -2.792 RESID 62 (K): CB 34.683 34.683 35.239 -0.556 RESID 62 (K): H 7.242 7.242 7.473 -0.231 RESID 63 (D): N 119.888 119.888 119.533 0.355 RESID 63 (D): HA 4.416 4.416 4.568 -0.152 RESID 63 (D): C 174.476 174.476 176.591 -2.115 RESID 63 (D): CA 51.461 51.461 52.786 -1.325 RESID 63 (D): CB 38.515 38.515 42.340 -3.825 RESID 63 (D): H 8.230 8.230 8.238 -0.008 RESID 64 (F): N 119.789 119.789 117.222 2.567 RESID 64 (F): HA 3.816 3.816 4.802 -0.986 RESID 64 (F): CA 56.250 56.250 54.701 1.549 RESID 64 (F): CB 35.034 35.034 38.185 -3.151 RESID 64 (F): H 8.428 8.428 7.162 1.266 RESID 65 (P): HA 4.313 4.313 4.502 -0.189 RESID 65 (P): C 173.975 173.975 176.078 -2.103 RESID 65 (P): CA 60.056 60.056 62.697 -2.641 RESID 65 (P): CB 29.520 29.520 32.620 -3.099 RESID 66 (E): N 121.326 121.326 120.035 1.291 RESID 66 (E): HA 4.233 4.233 4.554 -0.321 RESID 66 (E): C 173.978 173.978 175.758 -1.780 RESID 66 (E): CA 53.531 53.531 55.791 -2.260 RESID 66 (E): CB 27.700 27.700 30.885 -3.185 RESID 66 (E): H 8.225 8.225 8.542 -0.317 RESID 67 (I): N 113.897 113.897 114.607 -0.710 RESID 67 (I): HA 5.169 5.169 4.743 0.426 RESID 67 (I): C 172.791 172.791 176.055 -3.264 RESID 67 (I): CA 56.275 56.275 59.281 -3.006 RESID 67 (I): CB 39.016 39.016 40.587 -1.571 RESID 67 (I): H 8.366 8.366 8.323 0.043 RESID 68 (Q): N 121.654 121.654 120.992 0.662 RESID 68 (Q): HA 4.519 4.519 4.470 0.049 RESID 68 (Q): C 171.562 171.562 175.342 -3.780 RESID 68 (Q): CA 52.313 52.313 55.168 -2.855 RESID 68 (Q): CB 26.785 26.785 28.842 -2.057 RESID 68 (Q): H 8.763 8.763 8.454 0.309 RESID 69 (L): N 125.289 125.289 119.604 5.685 RESID 69 (L): HA 4.519 4.519 4.349 0.170 RESID 69 (L): C 172.567 172.567 176.212 -3.645 RESID 69 (L): CA 51.797 51.797 54.906 -3.109 RESID 69 (L): CB 42.742 42.742 42.887 -0.145 RESID 69 (L): H 7.996 7.996 7.537 0.459 RESID 70 (D): N 123.170 123.170 118.505 4.665 RESID 70 (D): HA 4.406 4.406 4.794 -0.388 RESID 70 (D): C 171.978 171.978 174.894 -2.916 RESID 70 (D): CA 51.682 51.682 53.166 -1.484 RESID 70 (D): CB 38.729 38.729 43.549 -4.820 RESID 70 (D): H 8.278 8.278 8.286 -0.008 RESID 71 (N): N 117.524 117.524 118.631 -1.107 RESID 71 (N): HA 4.327 4.327 4.737 -0.410 RESID 71 (N): C 171.825 171.825 174.900 -3.075 RESID 71 (N): CA 51.657 51.657 53.398 -1.741 RESID 71 (N): CB 35.230 35.230 38.813 -3.583 RESID 71 (N): H 8.372 8.372 8.392 -0.020 RESID 72 (I): N 124.515 124.515 123.759 0.756 RESID 72 (I): HA 3.929 3.929 4.103 -0.174 RESID 72 (I): C 171.607 171.607 174.341 -2.734 RESID 72 (I): CA 57.289 57.289 60.186 -2.897 RESID 72 (I): CB 38.760 38.760 41.362 -2.603 RESID 72 (I): H 7.653 7.653 8.250 -0.597 RESID 73 (D): N 125.182 125.182 127.376 -2.194 RESID 73 (D): HA 4.628 4.628 4.715 -0.087 RESID 73 (D): C 173.980 173.980 175.831 -1.851 RESID 73 (D): CA 49.214 49.214 53.934 -4.720 RESID 73 (D): CB 36.902 36.902 40.311 -3.409 RESID 73 (D): H 8.382 8.382 8.629 -0.247 RESID 74 (Y): N 123.092 123.092 122.384 0.708 RESID 74 (Y): HA 3.865 3.865 4.535 -0.670 RESID 74 (Y): C 173.582 173.582 177.045 -3.463 RESID 74 (Y): CA 59.486 59.486 59.578 -0.092 RESID 74 (Y): CB 34.808 34.808 38.026 -3.217 RESID 74 (Y): H 7.348 7.348 7.916 -0.568 RESID 75 (N): N 109.447 109.447 117.159 -7.712 RESID 75 (N): HA 4.925 4.925 4.791 0.134 RESID 75 (N): C 172.570 172.570 175.291 -2.721 RESID 75 (N): CA 52.618 52.618 54.253 -1.635 RESID 75 (N): CB 35.534 35.534 38.077 -2.543 RESID 75 (N): H 8.040 8.040 8.795 -0.755 RESID 76 (N): N 117.411 117.411 115.683 1.728 RESID 76 (N): HA 4.454 4.454 4.654 -0.200 RESID 76 (N): C 171.155 171.155 174.582 -3.427 RESID 76 (N): CA 50.934 50.934 53.453 -2.519 RESID 76 (N): CB 35.658 35.658 40.469 -4.811 RESID 76 (N): H 7.750 7.750 7.600 0.150 RESID 77 (Y): N 116.878 116.878 119.647 -2.769 RESID 77 (Y): HA 4.354 4.354 4.537 -0.183 RESID 77 (Y): C 172.224 172.224 175.483 -3.259 RESID 77 (Y): CA 55.240 55.240 58.789 -3.549 RESID 77 (Y): CB 37.113 37.113 38.997 -1.884 RESID 77 (Y): H 7.789 7.789 7.473 0.316 RESID 78 (D): N 121.352 121.352 120.868 0.484 RESID 78 (D): HA 4.797 4.797 4.742 0.055 RESID 78 (D): C 172.623 172.623 175.437 -2.814 RESID 78 (D): CA 53.190 53.190 55.702 -2.512 RESID 78 (D): CB 41.035 41.035 43.165 -2.130 RESID 78 (D): H 9.036 9.036 8.794 0.242 RESID 79 (L): N 123.073 123.073 117.776 5.297 RESID 79 (L): HA 5.108 5.108 5.310 -0.202 RESID 79 (L): C 170.730 170.730 174.247 -3.517 RESID 79 (L): CA 51.257 51.257 54.428 -3.171 RESID 79 (L): CB 42.284 42.284 46.258 -3.974 RESID 79 (L): H 7.877 7.877 8.033 -0.156 RESID 80 (I): N 126.348 126.348 124.583 1.765 RESID 80 (I): HA 5.069 5.069 4.663 0.406 RESID 80 (I): C 171.584 171.584 174.221 -2.637 RESID 80 (I): CA 57.415 57.415 59.992 -2.577 RESID 80 (I): CB 37.998 37.998 39.613 -1.615 RESID 80 (I): H 8.704 8.704 8.557 0.147 RESID 81 (L): N 126.303 126.303 127.652 -1.349 RESID 81 (L): HA 5.123 5.123 4.104 1.019 RESID 81 (L): C 172.779 172.779 174.872 -2.093 RESID 81 (L): CA 49.509 49.509 53.817 -4.308 RESID 81 (L): CB 41.715 41.715 41.992 -0.277 RESID 81 (L): H 9.202 9.202 8.070 1.132 RESID 82 (I): N 120.931 120.931 121.382 -0.451 RESID 82 (I): HA 4.847 4.847 5.146 -0.299 RESID 82 (I): C 172.796 172.796 174.826 -2.030 RESID 82 (I): CA 56.881 56.881 59.146 -2.265 RESID 82 (I): CB 37.797 37.797 42.118 -4.321 RESID 82 (I): H 8.846 8.846 7.521 1.325 RESID 83 (G): N 120.905 120.905 111.596 9.309 RESID 83 (G): CA 40.557 40.557 43.972 -3.416 RESID 83 (G): H 9.558 9.558 8.524 1.034 RESID 84 (S): N 116.601 116.601 115.325 1.276 RESID 84 (S): HA 5.476 5.476 5.314 0.162 RESID 84 (S): CA 51.324 51.324 56.352 -5.028 RESID 84 (S): CB 64.271 64.271 64.318 -0.047 RESID 84 (S): H 7.533 7.533 8.087 -0.554 RESID 85 (P): HA 5.163 5.163 4.383 0.780 RESID 85 (P): C 175.590 175.590 176.378 -0.788 RESID 85 (P): CA 58.883 58.883 62.633 -3.750 RESID 85 (P): CB 30.474 30.474 31.833 -1.359 RESID 86 (V): N 116.295 116.295 123.452 -7.157 RESID 86 (V): HA 3.821 3.821 3.906 -0.085 RESID 86 (V): C 172.692 172.692 176.222 -3.530 RESID 86 (V): CA 59.812 59.812 63.975 -4.163 RESID 86 (V): CB 30.083 30.083 32.009 -1.926 RESID 86 (V): H 7.246 7.246 7.515 -0.269 RESID 87 (W): N 131.042 131.042 127.693 3.349 RESID 87 (W): HA 4.311 4.311 4.768 -0.457 RESID 87 (W): C 173.323 173.323 176.586 -3.263 RESID 87 (W): CA 50.887 50.887 56.155 -5.268 RESID 87 (W): CB 27.310 27.310 31.736 -4.426 RESID 87 (W): H 9.555 9.555 8.263 1.292 RESID 88 (S): N 122.660 122.660 117.594 5.066 RESID 88 (S): HA 4.582 4.582 4.335 0.247 RESID 88 (S): C 172.096 172.096 175.305 -3.209 RESID 88 (S): CA 55.391 55.391 59.893 -4.502 RESID 88 (S): CB 57.813 57.813 61.933 -4.120 RESID 88 (S): H 10.257 10.257 9.113 1.144 RESID 89 (G): N 128.381 128.381 111.060 17.321 RESID 89 (G): CA 42.629 42.629 45.791 -3.163 RESID 89 (G): H 6.372 6.372 8.472 -2.100 RESID 90 (Y): N 120.345 120.345 117.849 2.496 RESID 90 (Y): HA 4.189 4.189 5.470 -1.281 RESID 90 (Y): CA 53.549 53.549 54.751 -1.202 RESID 90 (Y): CB 37.195 37.195 39.305 -2.110 RESID 90 (Y): H 8.113 8.113 7.837 0.276 RESID 91 (P): HA 4.834 4.834 4.680 0.154 RESID 91 (P): C 170.911 170.911 177.206 -6.295 RESID 91 (P): CA 58.835 58.835 62.285 -3.450 RESID 91 (P): CB 26.070 26.070 32.833 -6.763 RESID 92 (A): N 120.629 120.629 123.075 -2.446 RESID 92 (A): HA 3.619 3.619 3.718 -0.099 RESID 92 (A): C 176.782 176.782 176.570 0.212 RESID 92 (A): CA 49.417 49.417 51.214 -1.797 RESID 92 (A): CB 15.516 15.516 17.202 -1.686 RESID 92 (A): H 7.554 7.554 8.762 -1.208 RESID 93 (T): N 112.558 112.558 110.256 2.302 RESID 93 (T): CB 64.173 64.173 67.408 -3.235 RESID 93 (T): H 6.730 6.730 7.679 -0.949 RESID 94 (P): HA 3.859 3.859 4.339 -0.480 RESID 94 (P): C 173.309 173.309 177.868 -4.559 RESID 94 (P): CA 63.063 63.063 65.157 -2.094 RESID 94 (P): CB 29.279 29.279 32.114 -2.835 RESID 95 (I): N 111.014 111.014 116.382 -5.368 RESID 95 (I): HA 3.605 3.605 4.190 -0.585 RESID 95 (I): C 174.302 174.302 177.228 -2.926 RESID 95 (I): CA 57.181 57.181 59.878 -2.697 RESID 95 (I): CB 31.783 31.783 36.234 -4.451 RESID 95 (I): H 7.995 7.995 8.314 -0.319 RESID 96 (K): N 123.208 123.208 122.208 1.000 RESID 96 (K): HA 3.092 3.092 4.098 -1.006 RESID 96 (K): C 174.451 174.451 178.171 -3.720 RESID 96 (K): CA 57.041 57.041 59.165 -2.124 RESID 96 (K): CB 28.747 28.747 31.675 -2.929 RESID 96 (K): H 6.928 6.928 7.407 -0.479 RESID 97 (T): N 113.320 113.320 115.213 -1.893 RESID 97 (T): HA 3.436 3.436 3.973 -0.537 RESID 97 (T): C 173.221 173.221 176.567 -3.346 RESID 97 (T): CA 62.710 62.710 65.982 -3.272 RESID 97 (T): CB 65.562 65.562 68.490 -2.928 RESID 97 (T): H 6.325 6.325 7.751 -1.426 RESID 98 (L): N 120.963 120.963 122.136 -1.173 RESID 98 (L): HA 3.625 3.625 4.121 -0.496 RESID 98 (L): C 174.713 174.713 177.595 -2.882 RESID 98 (L): CA 55.514 55.514 57.457 -1.943 RESID 98 (L): CB 39.728 39.728 41.612 -1.884 RESID 98 (L): H 7.536 7.536 7.683 -0.147 RESID 99 (L): N 118.859 118.859 117.817 1.042 RESID 99 (L): HA 3.672 3.672 3.960 -0.288 RESID 99 (L): C 177.458 177.458 178.157 -0.699 RESID 99 (L): CA 55.145 55.145 58.266 -3.121 RESID 99 (L): CB 38.857 38.857 41.298 -2.441 RESID 99 (L): H 8.179 8.179 7.675 0.504 RESID 100 (D): N 118.703 118.703 117.628 1.075 RESID 100 (D): HA 4.221 4.221 4.387 -0.166 RESID 100 (D): C 176.472 176.472 177.556 -1.084 RESID 100 (D): CA 54.307 54.307 56.303 -1.996 RESID 100 (D): CB 37.358 37.358 40.812 -3.454 RESID 100 (D): H 7.867 7.867 7.811 0.056 RESID 101 (Q): N 117.829 117.829 117.388 0.441 RESID 101 (Q): HA 4.200 4.200 4.207 -0.007 RESID 101 (Q): C 174.508 174.508 178.080 -3.572 RESID 101 (Q): CA 54.688 54.688 58.162 -3.474 RESID 101 (Q): CB 25.597 25.597 29.343 -3.746 RESID 101 (Q): H 7.597 7.597 7.328 0.269 RESID 102 (M): N 118.406 118.406 117.223 1.183 RESID 102 (M): HA 3.864 3.864 4.198 -0.334 RESID 102 (M): C 172.820 172.820 177.806 -4.986 RESID 102 (M): CA 53.298 53.298 57.580 -4.282 RESID 102 (M): CB 31.207 31.207 31.523 -0.316 RESID 102 (M): H 7.434 7.434 8.371 -0.937 RESID 103 (K): N 115.889 115.889 120.387 -4.498 RESID 103 (K): HA 3.919 3.919 4.074 -0.155 RESID 103 (K): C 173.938 173.938 177.904 -3.966 RESID 103 (K): CA 56.437 56.437 58.735 -2.298 RESID 103 (K): CB 29.263 29.263 31.822 -2.559 RESID 103 (K): H 6.881 6.881 7.896 -1.015 RESID 104 (N): N 114.951 114.951 115.089 -0.138 RESID 104 (N): HA 4.731 4.731 4.574 0.157 RESID 104 (N): C 172.617 172.617 176.035 -3.418 RESID 104 (N): CA 50.266 50.266 54.117 -3.851 RESID 104 (N): CB 35.783 35.783 38.977 -3.194 RESID 104 (N): H 8.493 8.493 7.876 0.617 RESID 105 (Y): N 122.680 122.680 123.309 -0.629 RESID 105 (Y): HA 4.562 4.562 4.383 0.179 RESID 105 (Y): CA 55.433 55.433 59.303 -3.870 RESID 105 (Y): CB 35.832 35.832 39.330 -3.498 RESID 105 (Y): H 8.217 8.217 8.047 0.170 RESID 106 (R): N 128.872 128.872 124.770 4.102 RESID 106 (R): HA 4.265 4.265 4.328 -0.063 RESID 106 (R): CA 52.982 52.982 55.067 -2.085 RESID 106 (R): CB 28.130 28.130 33.935 -5.805 RESID 106 (R): H 8.801 8.801 8.039 0.762 RESID 107 (G): CA 42.401 42.401 44.408 -2.007 RESID 108 (E): N 117.000 117.000 120.243 -3.243 RESID 108 (E): HA 4.626 4.626 4.637 -0.011 RESID 108 (E): C 174.125 174.125 175.961 -1.836 RESID 108 (E): CA 53.788 53.788 56.315 -2.527 RESID 108 (E): CB 30.440 30.440 31.857 -1.417 RESID 108 (E): H 7.514 7.514 8.062 -0.548 RESID 109 (V): N 123.398 123.398 121.801 1.597 RESID 109 (V): HA 5.337 5.337 4.957 0.380 RESID 109 (V): C 170.606 170.606 173.650 -3.044 RESID 109 (V): CA 57.280 57.280 60.779 -3.499 RESID 109 (V): CB 32.657 32.657 35.391 -2.734 RESID 109 (V): H 8.942 8.942 8.350 0.592 RESID 110 (A): N 127.905 127.905 128.135 -0.230 RESID 110 (A): HA 4.627 4.627 4.794 -0.167 RESID 110 (A): C 173.195 173.195 174.977 -1.782 RESID 110 (A): CA 47.346 47.346 49.309 -1.963 RESID 110 (A): CB 18.325 18.325 22.168 -3.843 RESID 110 (A): H 8.776 8.776 8.228 0.548 RESID 111 (S): N 110.523 110.523 114.842 -4.319 RESID 111 (S): HA 5.562 5.562 4.703 0.859 RESID 111 (S): C 170.719 170.719 172.675 -1.956 RESID 111 (S): CA 51.314 51.314 56.128 -4.814 RESID 111 (S): CB 61.907 61.907 62.758 -0.850 RESID 111 (S): H 7.480 7.480 7.400 0.080 RESID 112 (F): N 125.567 125.567 122.837 2.730 RESID 112 (F): HA 6.356 6.356 5.651 0.705 RESID 112 (F): C 169.536 169.536 174.385 -4.849 RESID 112 (F): CA 50.371 50.371 54.502 -4.131 RESID 112 (F): CB 39.788 39.788 40.262 -0.474 RESID 112 (F): H 7.848 7.848 7.891 -0.043 RESID 113 (F): N 115.065 115.065 113.376 1.689 RESID 113 (F): HA 6.104 6.104 5.031 1.073 RESID 113 (F): C 173.006 173.006 173.103 -0.097 RESID 113 (F): CA 50.262 50.262 56.171 -5.909 RESID 113 (F): CB 38.749 38.749 39.447 -0.698 RESID 113 (F): H 7.361 7.361 8.229 -0.868 RESID 114 (T): N 108.014 108.014 110.145 -2.131 RESID 114 (T): HA 4.999 4.999 4.640 0.359 RESID 114 (T): C 169.874 169.874 173.364 -3.490 RESID 114 (T): CA 56.500 56.500 60.568 -4.068 RESID 114 (T): CB 68.809 68.809 71.589 -2.780 RESID 114 (T): H 7.867 7.867 8.464 -0.597 RESID 115 (S): N 115.049 115.049 116.714 -1.665 RESID 115 (S): HA 5.613 5.613 4.519 1.094 RESID 115 (S): C 171.247 171.247 174.956 -3.709 RESID 115 (S): CA 54.830 54.830 57.338 -2.508 RESID 115 (S): CB 63.992 63.992 65.685 -1.693 RESID 115 (S): H 8.970 8.970 8.391 0.579 RESID 116 (A): N 122.671 122.671 122.847 -0.176 RESID 116 (A): HA 4.985 4.985 4.439 0.546 RESID 116 (A): C 176.180 176.180 178.527 -2.347 RESID 116 (A): CA 49.200 49.200 52.023 -2.823 RESID 116 (A): CB 15.995 15.995 18.268 -2.273 RESID 116 (A): H 8.963 8.963 8.583 0.380 RESID 117 (G): N 107.387 107.387 106.822 0.565 RESID 117 (G): C 172.528 172.528 173.735 -1.207 RESID 117 (G): CA 43.732 43.732 45.778 -2.046 RESID 117 (G): H 9.340 9.340 7.923 1.417 RESID 118 (T): N 113.481 113.481 110.581 2.900 RESID 118 (T): HA 4.651 4.651 4.523 0.128 RESID 118 (T): C 172.067 172.067 173.674 -1.607 RESID 118 (T): CA 57.357 57.357 60.336 -2.979 RESID 118 (T): CB 69.475 69.475 70.541 -1.066 RESID 118 (T): H 9.373 9.373 7.383 1.990 RESID 119 (N): N 113.202 113.202 116.813 -3.611 RESID 119 (N): HA 4.618 4.618 4.453 0.165 RESID 119 (N): C 173.114 173.114 176.364 -3.250 RESID 119 (N): CA 51.684 51.684 53.580 -1.896 RESID 119 (N): CB 33.730 33.730 37.254 -3.524 RESID 119 (N): H 8.908 8.908 8.789 0.119 RESID 120 (H): N 117.315 117.315 117.619 -0.304 RESID 120 (H): HA 3.786 3.786 4.383 -0.597 RESID 120 (H): C 174.381 174.381 176.355 -1.974 RESID 120 (H): CA 54.516 54.516 58.658 -4.142 RESID 120 (H): CB 26.504 26.504 29.778 -3.274 RESID 120 (H): H 8.074 8.074 8.599 -0.525 RESID 121 (K): N 118.678 118.678 118.665 0.013 RESID 121 (K): HA 3.834 3.834 3.568 0.266 RESID 121 (K): C 176.564 176.564 178.155 -1.591 RESID 121 (K): CA 57.295 57.295 58.625 -1.330 RESID 121 (K): CB 28.942 28.942 31.422 -2.479 RESID 121 (K): H 8.336 8.336 7.370 0.966 RESID 122 (A): N 122.146 122.146 121.524 0.622 RESID 122 (A): HA 3.695 3.695 3.546 0.149 RESID 122 (A): C 175.163 175.163 179.036 -3.873 RESID 122 (A): CA 51.692 51.692 54.552 -2.860 RESID 122 (A): CB 15.718 15.718 17.830 -2.112 RESID 122 (A): H 7.584 7.584 7.676 -0.092 RESID 123 (Y): N 119.730 119.730 118.076 1.654 RESID 123 (Y): HA 3.153 3.153 4.138 -0.985 RESID 123 (Y): C 174.340 174.340 177.855 -3.515 RESID 123 (Y): CA 60.398 60.398 59.670 0.728 RESID 123 (Y): CB 34.663 34.663 37.098 -2.435 RESID 123 (Y): H 7.317 7.317 8.042 -0.725 RESID 124 (V): N 118.649 118.649 120.096 -1.447 RESID 124 (V): HA 3.202 3.202 3.612 -0.410 RESID 124 (V): C 175.603 175.603 178.165 -2.562 RESID 124 (V): CA 64.680 64.680 66.353 -1.673 RESID 124 (V): CB 29.289 29.289 30.373 -1.084 RESID 124 (V): H 7.799 7.799 6.987 0.812 RESID 125 (S): N 114.475 114.475 115.369 -0.894 RESID 125 (S): HA 4.032 4.032 4.040 -0.008 RESID 125 (S): C 174.849 174.849 176.450 -1.601 RESID 125 (S): CA 59.002 59.002 62.611 -3.609 RESID 125 (S): CB 59.613 59.613 63.255 -3.642 RESID 125 (S): H 7.766 7.766 7.559 0.207 RESID 126 (H): N 119.326 119.326 119.118 0.208 RESID 126 (H): HA 4.127 4.127 4.420 -0.293 RESID 126 (H): C 172.865 172.865 176.530 -3.665 RESID 126 (H): CA 55.706 55.706 57.200 -1.494 RESID 126 (H): CB 25.993 25.993 30.077 -4.084 RESID 126 (H): H 8.569 8.569 8.346 0.223 RESID 127 (F): N 121.044 121.044 120.419 0.625 RESID 127 (F): HA 3.174 3.174 4.498 -1.324 RESID 127 (F): C 173.378 173.378 176.548 -3.170 RESID 127 (F): CA 60.867 60.867 60.088 0.779 RESID 127 (F): CB 36.054 36.054 40.583 -4.529 RESID 127 (F): H 9.139 9.139 8.122 1.017 RESID 128 (N): N 114.893 114.893 118.978 -4.085 RESID 128 (N): HA 4.040 4.040 4.034 0.006 RESID 128 (N): C 175.230 175.230 177.489 -2.259 RESID 128 (N): CA 54.300 54.300 57.114 -2.813 RESID 128 (N): CB 36.171 36.171 38.103 -1.932 RESID 128 (N): H 7.774 7.774 8.603 -0.829 RESID 129 (E): N 119.804 119.804 118.997 0.807 RESID 129 (E): HA 4.040 4.040 3.735 0.305 RESID 129 (E): C 177.052 177.052 177.486 -0.434 RESID 129 (E): CA 56.730 56.730 58.705 -1.975 RESID 129 (E): CB 27.196 27.196 29.174 -1.978 RESID 129 (E): H 7.577 7.577 8.156 -0.579 RESID 130 (W): N 120.979 120.979 117.402 3.577 RESID 130 (W): HA 4.457 4.457 4.767 -0.310 RESID 130 (W): C 174.329 174.329 174.641 -0.312 RESID 130 (W): CA 54.688 54.688 55.796 -1.108 RESID 130 (W): CB 26.991 26.991 29.959 -2.968 RESID 130 (W): H 8.225 8.225 7.373 0.852 RESID 131 (A): N 120.450 120.450 119.970 0.480 RESID 131 (A): HA 3.936 3.936 4.375 -0.439 RESID 131 (A): C 172.487 172.487 176.254 -3.767 RESID 131 (A): CA 48.434 48.434 51.933 -3.499 RESID 131 (A): CB 16.288 16.288 19.869 -3.580 RESID 131 (A): H 8.081 8.081 7.957 0.124 RESID 132 (D): N 117.813 117.813 120.897 -3.084 RESID 132 (D): HA 4.208 4.208 4.478 -0.270 RESID 132 (D): C 173.804 173.804 175.837 -2.033 RESID 132 (D): CA 54.181 54.181 54.733 -0.553 RESID 132 (D): CB 39.321 39.321 39.356 -0.035 RESID 132 (D): H 6.772 6.772 8.201 -1.429 RESID 133 (G): N 115.052 115.052 107.497 7.555 RESID 133 (G): C 172.078 172.078 173.683 -1.605 RESID 133 (G): CA 42.420 42.420 45.173 -2.753 RESID 133 (G): H 8.626 8.626 8.178 0.448 RESID 134 (L): N 120.063 120.063 120.399 -0.336 RESID 134 (L): HA 4.472 4.472 4.761 -0.289 RESID 134 (L): C 174.079 174.079 175.401 -1.322 RESID 134 (L): CA 50.964 50.964 53.760 -2.796 RESID 134 (L): CB 40.370 40.370 45.112 -4.742 RESID 134 (L): H 8.094 8.094 7.366 0.728 RESID 135 (N): N 119.292 119.292 121.532 -2.240 RESID 135 (N): HA 4.623 4.623 4.682 -0.059 RESID 135 (N): C 170.527 170.527 174.801 -4.274 RESID 135 (N): CA 49.002 49.002 52.820 -3.818 RESID 135 (N): CB 33.560 33.560 37.950 -4.390 RESID 135 (N): H 8.513 8.513 8.850 -0.337 RESID 136 (V): N 125.412 125.412 124.860 0.552 RESID 136 (V): HA 4.606 4.606 4.225 0.381 RESID 136 (V): C 175.420 175.420 176.892 -1.472 RESID 136 (V): CA 58.382 58.382 63.665 -5.283 RESID 136 (V): CB 29.247 29.247 32.110 -2.863 RESID 136 (V): H 7.648 7.648 7.989 -0.341 RESID 137 (I): N 121.881 121.881 122.594 -0.713 RESID 137 (I): HA 4.433 4.433 4.503 -0.070 RESID 137 (I): C 173.906 173.906 175.868 -1.962 RESID 137 (I): CA 58.978 58.978 61.228 -2.250 RESID 137 (I): CB 36.196 36.196 38.878 -2.682 RESID 137 (I): H 9.139 9.139 8.528 0.611 RESID 138 (G): N 108.226 108.226 107.764 0.462 RESID 138 (G): CA 43.391 43.391 45.294 -1.903 RESID 138 (G): H 6.645 6.645 7.406 -0.761 RESID 139 (V): N 119.408 119.408 120.771 -1.363 RESID 139 (V): HA 5.357 5.357 4.506 0.851 RESID 139 (V): C 172.327 172.327 175.166 -2.839 RESID 139 (V): CA 58.267 58.267 61.515 -3.248 RESID 139 (V): CB 32.743 32.743 33.572 -0.829 RESID 139 (V): H 8.092 8.092 8.511 -0.419 RESID 140 (A): N 127.415 127.415 129.341 -1.926 RESID 140 (A): HA 4.445 4.445 5.428 -0.983 RESID 140 (A): C 170.718 170.718 177.236 -6.518 RESID 140 (A): CA 48.900 48.900 50.328 -1.428 RESID 140 (A): CB 21.059 21.059 22.256 -1.197 RESID 140 (A): H 9.093 9.093 8.665 0.428 RESID 141 (R): N 119.287 119.287 121.709 -2.422 RESID 141 (R): HA 2.487 2.487 4.753 -2.266 RESID 141 (R): C 173.375 173.375 176.915 -3.540 RESID 141 (R): CA 51.884 51.884 57.176 -5.292 RESID 141 (R): CB 28.684 28.684 31.072 -2.388 RESID 141 (R): H 7.620 7.620 8.881 -1.261 RESID 142 (D): N 125.999 125.999 118.033 7.966 RESID 142 (D): HA 3.724 3.724 4.258 -0.534 RESID 142 (D): C 169.292 169.292 176.560 -7.268 RESID 142 (D): CA 53.338 53.338 56.467 -3.129 RESID 142 (D): CB 36.677 36.677 40.842 -4.165 RESID 142 (D): H 9.482 9.482 8.878 0.604 RESID 143 (D): N 119.293 119.293 119.335 -0.042 RESID 143 (D): HA 4.306 4.306 4.526 -0.220 RESID 143 (D): C 175.686 175.686 177.608 -1.922 RESID 143 (D): CA 48.905 48.905 54.999 -6.094 RESID 143 (D): CB 36.312 36.312 40.594 -4.282 RESID 143 (D): H 8.108 8.108 8.579 -0.471 RESID 144 (S): N 115.303 115.303 115.706 -0.403 RESID 144 (S): HA 3.740 3.740 4.187 -0.447 RESID 144 (S): C 172.925 172.925 175.039 -2.114 RESID 144 (S): CA 59.213 59.213 60.663 -1.450 RESID 144 (S): CB 60.806 60.806 63.065 -2.259 RESID 144 (S): H 7.642 7.642 8.198 -0.556 RESID 145 (E): N 119.523 119.523 119.628 -0.105 RESID 145 (E): HA 4.306 4.306 4.117 0.189 RESID 145 (E): CA 52.039 52.039 55.443 -3.404 RESID 145 (E): CB 26.800 26.800 29.594 -2.794 RESID 145 (E): H 7.771 7.771 7.928 -0.157 RESID 146 (V): N 118.683 118.683 121.896 -3.213 RESID 146 (V): HA 2.941 2.941 3.720 -0.779 RESID 146 (V): C 174.591 174.591 176.488 -1.897 RESID 146 (V): CA 63.932 63.932 65.493 -1.561 RESID 146 (V): CB 29.047 29.047 31.856 -2.809 RESID 146 (V): H 6.352 6.352 7.562 -1.210 RESID 147 (D): N 119.312 119.312 116.619 2.693 RESID 147 (D): HA 4.055 4.055 4.422 -0.367 RESID 147 (D): C 174.783 174.783 175.967 -1.184 RESID 147 (D): CA 54.241 54.241 55.828 -1.587 RESID 147 (D): CB 37.233 37.233 40.561 -3.328 RESID 147 (D): H 8.370 8.370 8.437 -0.067 RESID 148 (K): N 119.342 119.342 115.019 4.323 RESID 148 (K): HA 3.937 3.937 4.524 -0.587 RESID 148 (K): C 176.384 176.384 178.806 -2.422 RESID 148 (K): CA 55.706 55.706 56.497 -0.791 RESID 148 (K): CB 29.511 29.511 32.929 -3.418 RESID 148 (K): H 7.040 7.040 7.291 -0.251 RESID 149 (W): N 118.258 118.258 121.735 -3.477 RESID 149 (W): HA 4.591 4.591 4.767 -0.176 RESID 149 (W): C 174.212 174.212 177.015 -2.803 RESID 149 (W): CA 53.745 53.745 57.416 -3.671 RESID 149 (W): CB 26.940 26.940 28.936 -1.996 RESID 149 (W): H 7.811 7.811 7.582 0.229 RESID 150 (S): N 109.618 109.618 113.488 -3.870 RESID 150 (S): HA 4.234 4.234 4.701 -0.467 RESID 150 (S): C 170.189 170.189 173.317 -3.128 RESID 150 (S): CA 56.695 56.695 57.351 -0.656 RESID 150 (S): CB 61.935 61.935 63.046 -1.111 RESID 150 (S): H 7.793 7.793 8.116 -0.323 N HA C CA CB H RESID 4 (K): 0.300 -0.301 -0.128 -1.639 -0.554 0.339 RESID 5 (K): 6.395 -0.193 -0.019 -0.932 -6.800 1.566 RESID 6 (T): 7.556 0.492 -2.900 -1.278 -1.708 -0.058 RESID 7 (L): 0.924 -0.116 -4.243 -3.278 -2.205 0.192 RESID 8 (I): -1.189 0.422 -3.907 -3.540 -0.591 1.300 RESID 9 (L): -1.393 0.723 -2.192 -4.014 1.419 0.659 RESID 10 (Y): -7.952 0.023 -5.097 -1.407 -3.074 -2.096 RESID 11 (Y): -2.538 -0.245 -4.749 -0.704 0.581 -0.406 RESID 12 (S): -6.601 0.460 -4.298 -3.186 0.152 -0.748 RESID 13 (W): 5.208 0.873 0.105 -2.233 -1.825 1.959 RESID 14 (S): 3.377 -0.281 -0.874 -4.627 -4.047 1.579 RESID 15 (G): 1.729 ----- ----- -0.691 ----- -0.891 RESID 16 (E): 9.052 -0.291 ----- 0.213 -3.975 3.416 RESID 17 (T): 6.936 0.066 -2.838 -1.731 -4.491 2.995 RESID 18 (K): 0.015 -1.476 -4.912 -2.440 -2.771 -1.354 RESID 19 (K): -0.971 -0.119 ----- -2.860 -2.806 -0.304 RESID 20 (M): 2.065 0.252 -3.365 -3.393 -5.174 -0.100 RESID 21 (A): 2.066 -0.290 -2.120 -2.334 -1.319 1.417 RESID 22 (E): -1.554 -0.135 -2.056 -2.688 -2.549 0.150 RESID 23 (K): 2.909 -0.128 -1.360 -3.010 -2.803 0.202 RESID 24 (I): 4.292 -0.364 -2.496 -1.088 -2.890 1.012 RESID 25 (N): 0.595 -0.093 -3.849 -4.199 -0.813 0.014 RESID 26 (S): -4.304 -0.032 -3.902 -3.226 -2.373 -0.965 RESID 27 (E): 2.666 -0.137 -2.918 -2.683 -3.308 -0.499 RESID 28 (I): -1.437 -0.072 -2.434 -2.593 -4.658 0.046 RESID 29 (K): 3.780 -0.256 -1.951 -2.034 -3.570 -0.003 RESID 30 (D): 0.267 -0.030 -2.948 -1.838 -3.617 0.186 RESID 31 (S): 1.805 -0.209 -3.411 -2.295 -3.031 0.217 RESID 32 (E): -0.331 0.113 -3.790 -2.447 -2.852 -0.530 RESID 33 (L): 5.013 0.252 -2.401 -2.117 -2.105 0.175 RESID 34 (K): 5.096 -0.247 -4.626 -2.891 -3.079 0.239 RESID 35 (E): -1.743 -2.264 -2.692 -2.302 -3.078 -0.504 RESID 36 (V): 6.467 -0.566 -3.010 -1.455 -5.498 0.255 RESID 37 (K): 0.729 0.081 -1.349 -2.316 -2.216 -0.450 RESID 38 (V): -4.031 0.064 -1.608 -2.072 -2.199 0.178 RESID 39 (S): 2.245 -0.142 -1.779 -2.420 -3.668 0.277 RESID 40 (E): 2.061 0.009 -3.029 -2.477 -3.108 0.477 RESID 41 (G): 3.523 ----- -3.474 -3.221 ----- -0.238 RESID 42 (T): 2.221 -0.392 -2.816 -1.317 -3.694 0.242 RESID 43 (F): 0.059 0.490 -3.863 -5.024 -5.036 0.164 RESID 44 (D): 1.296 0.108 ----- -3.673 2.497 -0.784 RESID 45 (A): 4.327 -0.434 -1.128 -1.894 -1.542 0.136 RESID 46 (D): 2.088 0.160 -2.151 -2.385 -1.047 1.568 RESID 47 (M): 4.647 -0.939 -2.358 -1.503 -3.671 0.504 RESID 48 (Y): 8.550 -1.143 ----- 2.256 -4.850 -0.149 RESID 49 (K): 0.840 -0.017 ----- -2.611 -3.494 0.071 RESID 50 (T): 7.404 -0.185 ----- -0.288 -2.629 0.027 RESID 51 (S): 0.040 -0.346 ----- -1.581 -2.936 -0.796 RESID 52 (D): -1.641 -0.312 ----- -1.841 -3.983 -0.056 RESID 53 (I): 1.173 0.305 -2.286 -2.745 -0.775 0.144 RESID 54 (A): 1.736 0.101 -0.796 -2.492 -2.758 0.575 RESID 55 (L): -1.805 -0.048 -1.416 -1.311 -3.759 0.862 RESID 56 (D): 0.391 0.286 -1.768 -2.886 -2.513 -0.258 RESID 57 (Q): 4.095 -0.071 -1.017 -1.855 -4.777 -0.036 RESID 58 (I): 0.849 -0.497 -0.858 0.105 -2.936 0.668 RESID 59 (Q): -2.596 -0.082 -3.424 -3.314 -2.698 0.107 RESID 60 (G): 0.527 ----- -3.067 -2.541 ----- -0.793 RESID 61 (N): -0.107 -0.127 -3.786 -2.727 -2.620 -0.023 RESID 62 (K): -0.391 -0.197 -2.755 -2.792 -0.556 -0.231 RESID 63 (D): 0.355 -0.152 -2.115 -1.325 -3.825 -0.008 RESID 64 (F): 2.567 -0.986 ----- 1.549 -3.151 1.266 RESID 65 (P): ----- -0.189 -2.103 -2.641 -3.099 ----- RESID 66 (E): 1.291 -0.321 -1.780 -2.260 -3.185 -0.317 RESID 67 (I): -0.710 0.426 -3.264 -3.006 -1.571 0.043 RESID 68 (Q): 0.662 0.049 -3.780 -2.855 -2.057 0.309 RESID 69 (L): 5.685 0.170 -3.645 -3.109 -0.145 0.459 RESID 70 (D): 4.665 -0.388 -2.916 -1.484 -4.820 -0.008 RESID 71 (N): -1.107 -0.410 -3.075 -1.741 -3.583 -0.020 RESID 72 (I): 0.756 -0.174 -2.734 -2.897 -2.603 -0.597 RESID 73 (D): -2.194 -0.087 -1.851 -4.720 -3.409 -0.247 RESID 74 (Y): 0.708 -0.670 -3.463 -0.092 -3.217 -0.568 RESID 75 (N): -7.712 0.134 -2.721 -1.635 -2.543 -0.755 RESID 76 (N): 1.728 -0.200 -3.427 -2.519 -4.811 0.150 RESID 77 (Y): -2.769 -0.183 -3.259 -3.549 -1.884 0.316 RESID 78 (D): 0.484 0.055 -2.814 -2.512 -2.130 0.242 RESID 79 (L): 5.297 -0.202 -3.517 -3.171 -3.974 -0.156 RESID 80 (I): 1.765 0.406 -2.637 -2.577 -1.615 0.147 RESID 81 (L): -1.349 1.019 -2.093 -4.308 -0.277 1.132 RESID 82 (I): -0.451 -0.299 -2.030 -2.265 -4.321 1.325 RESID 83 (G): 9.309 ----- ----- -3.416 ----- 1.034 RESID 84 (S): 1.276 0.162 ----- -5.028 -0.047 -0.554 RESID 85 (P): ----- 0.780 -0.788 -3.750 -1.359 ----- RESID 86 (V): -7.157 -0.085 -3.530 -4.163 -1.926 -0.269 RESID 87 (W): 3.349 -0.457 -3.263 -5.268 -4.426 1.292 RESID 88 (S): 5.066 0.247 -3.209 -4.502 -4.120 1.144 RESID 89 (G): 17.321 ----- ----- -3.163 ----- -2.100 RESID 90 (Y): 2.496 -1.281 ----- -1.202 -2.110 0.276 RESID 91 (P): ----- 0.154 -6.295 -3.450 -6.763 ----- RESID 92 (A): -2.446 -0.099 0.212 -1.797 -1.686 -1.208 RESID 93 (T): 2.302 ----- ----- ----- -3.235 -0.949 RESID 94 (P): ----- -0.480 -4.559 -2.094 -2.835 ----- RESID 95 (I): -5.368 -0.585 -2.926 -2.697 -4.451 -0.319 RESID 96 (K): 1.000 -1.006 -3.720 -2.124 -2.929 -0.479 RESID 97 (T): -1.893 -0.537 -3.346 -3.272 -2.928 -1.426 RESID 98 (L): -1.173 -0.496 -2.882 -1.943 -1.884 -0.147 RESID 99 (L): 1.042 -0.288 -0.699 -3.121 -2.441 0.504 RESID 100 (D): 1.075 -0.166 -1.084 -1.996 -3.454 0.056 RESID 101 (Q): 0.441 -0.007 -3.572 -3.474 -3.746 0.269 RESID 102 (M): 1.183 -0.334 -4.986 -4.282 -0.316 -0.937 RESID 103 (K): -4.498 -0.155 -3.966 -2.298 -2.559 -1.015 RESID 104 (N): -0.138 0.157 -3.418 -3.851 -3.194 0.617 RESID 105 (Y): -0.629 0.179 ----- -3.870 -3.498 0.170 RESID 106 (R): 4.102 -0.063 ----- -2.085 -5.805 0.762 RESID 107 (G): ----- ----- ----- -2.007 ----- ----- RESID 108 (E): -3.243 -0.011 -1.836 -2.527 -1.417 -0.548 RESID 109 (V): 1.597 0.380 -3.044 -3.499 -2.734 0.592 RESID 110 (A): -0.230 -0.167 -1.782 -1.963 -3.843 0.548 RESID 111 (S): -4.319 0.859 -1.956 -4.814 -0.850 0.080 RESID 112 (F): 2.730 0.705 -4.849 -4.131 -0.474 -0.043 RESID 113 (F): 1.689 1.073 -0.097 -5.909 -0.698 -0.868 RESID 114 (T): -2.131 0.359 -3.490 -4.068 -2.780 -0.597 RESID 115 (S): -1.665 1.094 -3.709 -2.508 -1.693 0.579 RESID 116 (A): -0.176 0.546 -2.347 -2.823 -2.273 0.380 RESID 117 (G): 0.565 ----- -1.207 -2.046 ----- 1.417 RESID 118 (T): 2.900 0.128 -1.607 -2.979 -1.066 1.990 RESID 119 (N): -3.611 0.165 -3.250 -1.896 -3.524 0.119 RESID 120 (H): -0.304 -0.597 -1.974 -4.142 -3.274 -0.525 RESID 121 (K): 0.013 0.266 -1.591 -1.330 -2.479 0.966 RESID 122 (A): 0.622 0.149 -3.873 -2.860 -2.112 -0.092 RESID 123 (Y): 1.654 -0.985 -3.515 0.728 -2.435 -0.725 RESID 124 (V): -1.447 -0.410 -2.562 -1.673 -1.084 0.812 RESID 125 (S): -0.894 -0.008 -1.601 -3.609 -3.642 0.207 RESID 126 (H): 0.208 -0.293 -3.665 -1.494 -4.084 0.223 RESID 127 (F): 0.625 -1.324 -3.170 0.779 -4.529 1.017 RESID 128 (N): -4.085 0.006 -2.259 -2.813 -1.932 -0.829 RESID 129 (E): 0.807 0.305 -0.434 -1.975 -1.978 -0.579 RESID 130 (W): 3.577 -0.310 -0.312 -1.108 -2.968 0.852 RESID 131 (A): 0.480 -0.439 -3.767 -3.499 -3.580 0.124 RESID 132 (D): -3.084 -0.270 -2.033 -0.553 -0.035 -1.429 RESID 133 (G): 7.555 ----- -1.605 -2.753 ----- 0.448 RESID 134 (L): -0.336 -0.289 -1.322 -2.796 -4.742 0.728 RESID 135 (N): -2.240 -0.059 -4.274 -3.818 -4.390 -0.337 RESID 136 (V): 0.552 0.381 -1.472 -5.283 -2.863 -0.341 RESID 137 (I): -0.713 -0.070 -1.962 -2.250 -2.682 0.611 RESID 138 (G): 0.462 ----- ----- -1.903 ----- -0.761 RESID 139 (V): -1.363 0.851 -2.839 -3.248 -0.829 -0.419 RESID 140 (A): -1.926 -0.983 -6.518 -1.428 -1.197 0.428 RESID 141 (R): -2.422 -2.266 -3.540 -5.292 -2.388 -1.261 RESID 142 (D): 7.966 -0.534 -7.268 -3.129 -4.165 0.604 RESID 143 (D): -0.042 -0.220 -1.922 -6.094 -4.282 -0.471 RESID 144 (S): -0.403 -0.447 -2.114 -1.450 -2.259 -0.556 RESID 145 (E): -0.105 0.189 ----- -3.404 -2.794 -0.157 RESID 146 (V): -3.213 -0.779 -1.897 -1.561 -2.809 -1.210 RESID 147 (D): 2.693 -0.367 -1.184 -1.587 -3.328 -0.067 RESID 148 (K): 4.323 -0.587 -2.422 -0.791 -3.418 -0.251 RESID 149 (W): -3.477 -0.176 -2.803 -3.671 -1.996 0.229 RESID 150 (S): -3.870 -0.467 -3.128 -0.656 -1.111 -0.323 DATA CS_STAT_INFO N RMS: 3.642 ppm Count: 143 Average Difference: -0.855 +/- 3.553 ppm DATA CS_STAT_INFO HA RMS: 0.537 ppm Count: 138 Average Difference: 0.135 +/- 0.522 ppm DATA CS_STAT_INFO C RMS: 2.996 ppm Count: 127 Average Difference: 2.689 +/- 1.326 ppm DATA CS_STAT_INFO CA RMS: 2.852 ppm Count: 147 Average Difference: 2.516 +/- 1.349 ppm DATA CS_STAT_INFO CB RMS: 3.079 ppm Count: 139 Average Difference: 2.698 +/- 1.488 ppm DATA CS_STAT_INFO HN RMS: 0.825 ppm Count: 143 Average Difference: -0.082 +/- 0.824 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.638 125.638 125.580 0.058 RESID 3 (A): HA 4.365 4.365 4.480 -0.115 RESID 3 (A): CA 49.298 49.298 52.696 -3.398 RESID 3 (A): CB 16.859 16.859 19.679 -2.820 RESID 3 (A): H 8.325 8.325 8.130 0.195 RESID 4 (K): N 121.813 121.813 119.983 1.830 RESID 4 (K): HA 4.227 4.227 4.450 -0.223 RESID 4 (K): C 174.574 174.574 174.096 0.478 RESID 4 (K): CA 53.781 53.781 55.700 -1.919 RESID 4 (K): CB 31.490 31.490 33.585 -2.095 RESID 4 (K): H 8.486 8.486 7.942 0.544 RESID 5 (K): N 129.722 129.722 122.645 7.077 RESID 5 (K): HA 4.518 4.518 4.538 -0.020 RESID 5 (K): C 174.720 174.720 174.953 -0.233 RESID 5 (K): CA 54.722 54.722 55.134 -0.412 RESID 5 (K): CB 29.785 29.785 36.184 -6.399 RESID 5 (K): H 10.015 10.015 8.114 1.901 RESID 6 (T): N 126.254 126.254 117.758 8.496 RESID 6 (T): HA 5.654 5.654 5.146 0.508 RESID 6 (T): C 169.926 169.926 172.904 -2.978 RESID 6 (T): CA 60.598 60.598 62.445 -1.847 RESID 6 (T): CB 68.041 68.041 69.692 -1.651 RESID 6 (T): H 8.538 8.538 8.842 -0.304 RESID 7 (L): N 130.775 130.775 128.414 2.361 RESID 7 (L): HA 4.594 4.594 4.901 -0.307 RESID 7 (L): C 170.404 170.404 174.275 -3.871 RESID 7 (L): CA 49.933 49.933 53.287 -3.354 RESID 7 (L): CB 40.728 40.728 44.923 -4.195 RESID 7 (L): H 8.575 8.575 8.260 0.315 RESID 8 (I): N 127.242 127.242 124.752 2.490 RESID 8 (I): HA 4.848 4.848 4.581 0.267 RESID 8 (I): C 170.936 170.936 173.995 -3.059 RESID 8 (I): CA 57.252 57.252 60.181 -2.929 RESID 8 (I): CB 36.935 36.935 39.795 -2.860 RESID 8 (I): H 9.217 9.217 8.567 0.650 RESID 9 (L): N 127.183 127.183 128.561 -1.378 RESID 9 (L): HA 5.694 5.694 4.838 0.856 RESID 9 (L): C 173.824 173.824 175.643 -1.819 RESID 9 (L): CA 49.839 49.839 53.461 -3.622 RESID 9 (L): CB 43.963 43.963 41.002 2.961 RESID 9 (L): H 9.248 9.248 8.325 0.923 RESID 10 (Y): N 113.330 113.330 122.666 -9.336 RESID 10 (Y): HA 5.514 5.514 4.964 0.550 RESID 10 (Y): C 167.898 167.898 174.921 -7.023 RESID 10 (Y): CA 52.875 52.875 54.823 -1.948 RESID 10 (Y): CB 38.436 38.436 42.250 -3.814 RESID 10 (Y): H 7.306 7.306 8.054 -0.748 RESID 11 (Y): N 121.297 121.297 123.837 -2.540 RESID 11 (Y): HA 4.762 4.762 5.147 -0.385 RESID 11 (Y): C 169.698 169.698 175.427 -5.729 RESID 11 (Y): CA 54.047 54.047 56.370 -2.323 RESID 11 (Y): CB 40.538 40.538 39.565 0.973 RESID 11 (Y): H 7.891 7.891 8.516 -0.625 RESID 12 (S): N 117.763 117.763 123.558 -5.795 RESID 12 (S): HA 4.679 4.679 4.219 0.460 RESID 12 (S): C 170.075 170.075 174.051 -3.976 RESID 12 (S): CA 53.619 53.619 57.063 -3.444 RESID 12 (S): CB 62.847 62.847 62.316 0.532 RESID 12 (S): H 7.557 7.557 8.449 -0.892 RESID 13 (W): N 135.232 135.232 131.087 4.145 RESID 13 (W): HA 4.636 4.636 4.038 0.598 RESID 13 (W): C 175.708 175.708 176.350 -0.642 RESID 13 (W): CA 58.116 58.116 59.816 -1.700 RESID 13 (W): CB 27.635 27.635 30.087 -2.452 RESID 13 (W): H 9.755 9.755 8.375 1.380 RESID 14 (S): N 113.789 113.789 112.138 1.651 RESID 14 (S): HA 4.223 4.223 4.535 -0.312 RESID 14 (S): C 172.747 172.747 174.691 -1.944 RESID 14 (S): CA 53.828 53.828 57.395 -3.567 RESID 14 (S): CB 60.037 60.037 62.462 -2.425 RESID 14 (S): H 10.026 10.026 8.115 1.911 RESID 15 (G): N 110.489 110.489 114.407 -3.918 RESID 15 (G): CA 44.659 44.659 46.658 -1.999 RESID 15 (G): H 7.391 7.391 9.014 -1.623 RESID 16 (E): N 129.005 129.005 121.616 7.389 RESID 16 (E): HA 4.063 4.063 4.098 -0.035 RESID 16 (E): CA 56.761 56.761 59.332 -2.571 RESID 16 (E): CB 26.412 26.412 29.535 -3.123 RESID 16 (E): H 11.550 11.550 8.127 3.423 RESID 17 (T): N 123.016 123.016 110.948 12.068 RESID 17 (T): HA 4.035 4.035 4.201 -0.166 RESID 17 (T): C 173.360 173.360 175.701 -2.341 RESID 17 (T): CA 64.303 64.303 64.405 -0.102 RESID 17 (T): CB 63.999 63.999 68.041 -4.042 RESID 17 (T): H 11.293 11.293 8.455 2.838 RESID 18 (K): N 120.156 120.156 120.961 -0.805 RESID 18 (K): HA 2.856 2.856 4.130 -1.274 RESID 18 (K): C 173.901 173.901 178.021 -4.120 RESID 18 (K): CA 56.834 56.834 59.128 -2.294 RESID 18 (K): CB 29.481 29.481 32.768 -3.287 RESID 18 (K): H 6.940 6.940 7.524 -0.584 RESID 19 (K): N 117.237 117.237 118.300 -1.063 RESID 19 (K): HA 3.923 3.923 4.111 -0.188 RESID 19 (K): CA 56.324 56.324 58.679 -2.355 RESID 19 (K): CB 29.361 29.361 32.360 -2.999 RESID 19 (K): H 7.212 7.212 8.054 -0.842 RESID 20 (M): N 119.268 119.268 118.647 0.621 RESID 20 (M): HA 4.413 4.413 4.338 0.075 RESID 20 (M): C 173.625 173.625 174.614 -0.989 RESID 20 (M): CA 52.261 52.261 54.424 -2.163 RESID 20 (M): CB 26.680 26.680 30.885 -4.205 RESID 20 (M): H 7.600 7.600 7.838 -0.238 RESID 21 (A): N 123.669 123.669 122.682 0.987 RESID 21 (A): HA 3.482 3.482 4.804 -1.322 RESID 21 (A): C 176.628 176.628 178.001 -1.373 RESID 21 (A): CA 52.374 52.374 53.608 -1.234 RESID 21 (A): CB 16.495 16.495 20.474 -3.979 RESID 21 (A): H 8.738 8.738 8.328 0.410 RESID 22 (E): N 117.242 117.242 120.494 -3.252 RESID 22 (E): HA 3.673 3.673 3.935 -0.262 RESID 22 (E): C 176.698 176.698 178.572 -1.874 RESID 22 (E): CA 56.540 56.540 59.176 -2.636 RESID 22 (E): CB 26.434 26.434 29.435 -3.001 RESID 22 (E): H 7.959 7.959 8.107 -0.148 RESID 23 (K): N 123.302 123.302 121.157 2.145 RESID 23 (K): HA 3.821 3.821 4.023 -0.202 RESID 23 (K): C 177.389 177.389 178.707 -1.318 RESID 23 (K): CA 56.922 56.922 58.831 -1.909 RESID 23 (K): CB 29.514 29.514 31.834 -2.320 RESID 23 (K): H 7.703 7.703 7.354 0.349 RESID 24 (I): N 122.208 122.208 118.249 3.959 RESID 24 (I): HA 3.283 3.283 3.740 -0.457 RESID 24 (I): C 174.934 174.934 178.129 -3.195 RESID 24 (I): CA 63.292 63.292 64.449 -1.157 RESID 24 (I): CB 34.738 34.738 37.533 -2.795 RESID 24 (I): H 8.535 8.535 8.063 0.472 RESID 25 (N): N 118.640 118.640 118.529 0.111 RESID 25 (N): HA 4.227 4.227 4.372 -0.145 RESID 25 (N): C 173.530 173.530 177.738 -4.208 RESID 25 (N): CA 52.211 52.211 56.316 -4.105 RESID 25 (N): CB 38.104 38.104 38.541 -0.437 RESID 25 (N): H 8.317 8.317 8.422 -0.105 RESID 26 (S): N 111.990 111.990 115.973 -3.983 RESID 26 (S): HA 4.153 4.153 4.280 -0.127 RESID 26 (S): C 172.110 172.110 175.637 -3.527 RESID 26 (S): CA 57.905 57.905 61.074 -3.169 RESID 26 (S): CB 60.655 60.655 63.100 -2.445 RESID 26 (S): H 7.369 7.369 7.868 -0.499 RESID 27 (E): N 120.201 120.201 118.648 1.553 RESID 27 (E): HA 4.101 4.101 4.375 -0.274 RESID 27 (E): C 173.673 173.673 175.979 -2.306 RESID 27 (E): CA 54.235 54.235 55.760 -1.525 RESID 27 (E): CB 26.601 26.601 29.819 -3.218 RESID 27 (E): H 7.451 7.451 7.835 -0.384 RESID 28 (I): N 118.762 118.762 120.519 -1.757 RESID 28 (I): HA 4.199 4.199 4.291 -0.092 RESID 28 (I): C 172.487 172.487 174.924 -2.437 RESID 28 (I): CA 57.732 57.732 60.198 -2.466 RESID 28 (I): CB 35.738 35.738 40.988 -5.250 RESID 28 (I): H 7.255 7.255 7.257 -0.002 RESID 29 (K): N 130.563 130.563 128.296 2.267 RESID 29 (K): HA 4.002 4.002 4.238 -0.236 RESID 29 (K): C 174.386 174.386 176.103 -1.717 RESID 29 (K): CA 55.535 55.535 57.199 -1.664 RESID 29 (K): CB 29.586 29.586 33.057 -3.471 RESID 29 (K): H 8.564 8.564 8.987 -0.423 RESID 30 (D): N 119.357 119.357 121.141 -1.784 RESID 30 (D): HA 4.402 4.402 4.350 0.052 RESID 30 (D): C 172.570 172.570 176.248 -3.678 RESID 30 (D): CA 53.436 53.436 55.601 -2.165 RESID 30 (D): CB 36.744 36.744 39.821 -3.077 RESID 30 (D): H 8.920 8.920 8.695 0.225 RESID 31 (S): N 114.019 114.019 114.015 0.004 RESID 31 (S): HA 4.782 4.782 4.825 -0.043 RESID 31 (S): C 171.150 171.150 174.658 -3.508 RESID 31 (S): CA 55.551 55.551 58.541 -2.990 RESID 31 (S): CB 62.259 62.259 65.606 -3.346 RESID 31 (S): H 8.006 8.006 7.566 0.440 RESID 32 (E): N 121.455 121.455 118.612 2.843 RESID 32 (E): HA 4.740 4.740 4.653 0.087 RESID 32 (E): C 171.185 171.185 174.326 -3.141 RESID 32 (E): CA 52.081 52.081 55.591 -3.510 RESID 32 (E): CB 30.827 30.827 34.230 -3.403 RESID 32 (E): H 8.145 8.145 8.488 -0.343 RESID 33 (L): N 126.176 126.176 121.861 4.315 RESID 33 (L): HA 5.306 5.306 4.945 0.361 RESID 33 (L): C 173.365 173.365 175.833 -2.468 RESID 33 (L): CA 51.440 51.440 53.628 -2.188 RESID 33 (L): CB 43.635 43.635 45.304 -1.669 RESID 33 (L): H 8.589 8.589 8.487 0.102 RESID 34 (K): N 127.200 127.200 121.850 5.350 RESID 34 (K): HA 4.596 4.596 4.827 -0.231 RESID 34 (K): C 169.622 169.622 174.326 -4.704 RESID 34 (K): CA 52.329 52.329 53.854 -1.525 RESID 34 (K): CB 34.200 34.200 36.649 -2.449 RESID 34 (K): H 9.380 9.380 8.869 0.511 RESID 35 (E): N 122.324 122.324 117.911 4.413 RESID 35 (E): HA 3.333 3.333 5.475 -2.142 RESID 35 (E): C 172.734 172.734 174.595 -1.861 RESID 35 (E): CA 52.612 52.612 55.142 -2.530 RESID 35 (E): CB 29.319 29.319 33.116 -3.797 RESID 35 (E): H 8.094 8.094 8.543 -0.450 RESID 36 (V): N 126.781 126.781 118.309 8.472 RESID 36 (V): HA 3.839 3.839 4.598 -0.759 RESID 36 (V): C 171.482 171.482 174.876 -3.394 RESID 36 (V): CA 59.405 59.405 60.184 -0.779 RESID 36 (V): CB 29.348 29.348 35.468 -6.120 RESID 36 (V): H 8.660 8.660 8.535 0.125 RESID 37 (K): N 126.065 126.065 121.544 4.521 RESID 37 (K): HA 4.965 4.965 4.861 0.104 RESID 37 (K): C 173.187 173.187 174.739 -1.552 RESID 37 (K): CA 52.280 52.280 54.790 -2.510 RESID 37 (K): CB 32.921 32.921 35.241 -2.320 RESID 37 (K): H 7.809 7.809 8.362 -0.553 RESID 38 (V): N 111.020 111.020 116.826 -5.806 RESID 38 (V): HA 4.824 4.824 5.072 -0.248 RESID 38 (V): C 173.604 173.604 176.156 -2.552 RESID 38 (V): CA 56.383 56.383 58.864 -2.481 RESID 38 (V): CB 32.376 32.376 32.585 -0.209 RESID 38 (V): H 8.305 8.305 8.034 0.271 RESID 39 (S): N 117.887 117.887 116.073 1.814 RESID 39 (S): HA 4.183 4.183 4.302 -0.119 RESID 39 (S): C 173.538 173.538 174.110 -0.572 RESID 39 (S): CA 56.279 56.279 58.682 -2.404 RESID 39 (S): CB 60.537 60.537 63.566 -3.029 RESID 39 (S): H 8.847 8.847 8.323 0.524 RESID 40 (E): N 126.316 126.316 120.781 5.535 RESID 40 (E): HA 4.154 4.154 4.353 -0.199 RESID 40 (E): C 174.586 174.586 175.494 -0.908 RESID 40 (E): CA 55.812 55.812 56.360 -0.548 RESID 40 (E): CB 26.720 26.720 29.056 -2.336 RESID 40 (E): H 9.049 9.049 8.622 0.427 RESID 41 (G): N 112.494 112.494 108.540 3.954 RESID 41 (G): C 171.994 171.994 174.200 -2.206 RESID 41 (G): CA 42.462 42.462 45.774 -3.312 RESID 41 (G): H 8.780 8.780 8.051 0.729 RESID 42 (T): N 118.631 118.631 115.326 3.305 RESID 42 (T): HA 3.582 3.582 4.263 -0.681 RESID 42 (T): C 171.225 171.225 173.440 -2.215 RESID 42 (T): CA 64.104 64.104 62.080 2.024 RESID 42 (T): CB 65.914 65.914 69.801 -3.887 RESID 42 (T): H 7.737 7.737 7.934 -0.197 RESID 43 (F): N 116.279 116.279 116.803 -0.524 RESID 43 (F): HA 5.020 5.020 4.798 0.222 RESID 43 (F): C 170.141 170.141 173.387 -3.246 RESID 43 (F): CA 52.472 52.472 55.959 -3.487 RESID 43 (F): CB 37.385 37.385 40.432 -3.047 RESID 43 (F): H 8.114 8.114 6.970 1.144 RESID 44 (D): N 121.513 121.513 120.107 1.406 RESID 44 (D): HA 4.851 4.851 4.958 -0.107 RESID 44 (D): CA 50.212 50.212 52.271 -2.059 RESID 44 (D): CB 44.385 44.385 44.218 0.168 RESID 44 (D): H 7.774 7.774 8.510 -0.736 RESID 45 (A): N 125.663 125.663 121.188 4.475 RESID 45 (A): HA 4.211 4.211 4.727 -0.516 RESID 45 (A): C 175.139 175.139 177.747 -2.608 RESID 45 (A): CA 51.436 51.436 53.149 -1.713 RESID 45 (A): CB 16.232 16.232 19.335 -3.103 RESID 45 (A): H 8.324 8.324 8.429 -0.105 RESID 46 (D): N 119.288 119.288 119.367 -0.079 RESID 46 (D): HA 4.825 4.825 4.774 0.051 RESID 46 (D): C 175.013 175.013 177.637 -2.624 RESID 46 (D): CA 51.161 51.161 53.315 -2.154 RESID 46 (D): CB 41.233 41.233 42.096 -0.863 RESID 46 (D): H 9.618 9.618 7.818 1.800 RESID 47 (M): N 127.347 127.347 121.590 5.757 RESID 47 (M): HA 3.456 3.456 4.351 -0.895 RESID 47 (M): C 173.605 173.605 178.455 -4.850 RESID 47 (M): CA 56.699 56.699 58.926 -2.227 RESID 47 (M): CB 29.930 29.930 32.441 -2.511 RESID 47 (M): H 9.178 9.178 8.375 0.803 RESID 48 (Y): N 121.040 121.040 118.585 2.455 RESID 48 (Y): HA 3.872 3.872 4.164 -0.292 RESID 48 (Y): CA 58.712 58.712 61.157 -2.446 RESID 48 (Y): CB 33.638 33.638 36.538 -2.900 RESID 48 (Y): H 7.881 7.881 8.223 -0.342 RESID 49 (K): N 121.754 121.754 119.107 2.647 RESID 49 (K): HA 4.105 4.105 4.001 0.104 RESID 49 (K): CA 56.385 56.385 59.324 -2.939 RESID 49 (K): CB 29.164 29.164 31.884 -2.720 RESID 49 (K): H 8.365 8.365 7.072 1.293 RESID 50 (T): N 117.557 117.557 111.880 5.677 RESID 50 (T): HA 3.586 3.586 4.162 -0.576 RESID 50 (T): CA 65.634 65.634 65.483 0.152 RESID 50 (T): CB 65.904 65.904 67.835 -1.931 RESID 50 (T): H 8.007 8.007 7.662 0.345 RESID 51 (S): N 115.110 115.110 118.124 -3.014 RESID 51 (S): HA 3.974 3.974 4.167 -0.193 RESID 51 (S): CA 59.042 59.042 62.716 -3.674 RESID 51 (S): CB 59.835 59.835 62.674 -2.839 RESID 51 (S): H 7.606 7.606 8.139 -0.533 RESID 52 (D): N 119.713 119.713 121.781 -2.068 RESID 52 (D): HA 4.308 4.308 4.549 -0.241 RESID 52 (D): CA 54.526 54.526 56.737 -2.211 RESID 52 (D): CB 37.688 37.688 40.817 -3.129 RESID 52 (D): H 7.552 7.552 7.532 0.020 RESID 53 (I): N 121.982 121.982 120.314 1.668 RESID 53 (I): HA 3.722 3.722 4.051 -0.329 RESID 53 (I): C 175.325 175.325 177.825 -2.500 RESID 53 (I): CA 62.544 62.544 64.895 -2.351 RESID 53 (I): CB 36.699 36.699 37.898 -1.199 RESID 53 (I): H 7.815 7.815 7.424 0.391 RESID 54 (A): N 121.552 121.552 119.422 2.130 RESID 54 (A): HA 4.317 4.317 4.111 0.206 RESID 54 (A): C 177.475 177.475 177.548 -0.073 RESID 54 (A): CA 52.022 52.022 53.701 -1.679 RESID 54 (A): CB 15.984 15.984 18.729 -2.745 RESID 54 (A): H 8.332 8.332 8.099 0.233 RESID 55 (L): N 117.176 117.176 118.098 -0.922 RESID 55 (L): HA 3.934 3.934 4.520 -0.586 RESID 55 (L): C 176.532 176.532 177.664 -1.132 RESID 55 (L): CA 55.331 55.331 56.335 -1.004 RESID 55 (L): CB 38.428 38.428 43.324 -4.896 RESID 55 (L): H 8.195 8.195 7.163 1.032 RESID 56 (D): N 120.056 120.056 121.098 -1.042 RESID 56 (D): HA 4.467 4.467 4.276 0.191 RESID 56 (D): C 176.585 176.585 178.224 -1.639 RESID 56 (D): CA 54.550 54.550 57.438 -2.888 RESID 56 (D): CB 38.305 38.305 40.194 -1.889 RESID 56 (D): H 7.806 7.806 8.424 -0.618 RESID 57 (Q): N 120.020 120.020 117.098 2.922 RESID 57 (Q): HA 4.123 4.123 4.408 -0.285 RESID 57 (Q): C 175.689 175.689 176.467 -0.778 RESID 57 (Q): CA 54.405 54.405 56.428 -2.023 RESID 57 (Q): CB 23.769 23.769 28.714 -4.945 RESID 57 (Q): H 7.661 7.661 8.076 -0.415 RESID 58 (I): N 120.644 120.644 119.201 1.443 RESID 58 (I): HA 3.576 3.576 3.867 -0.291 RESID 58 (I): C 176.237 176.237 177.421 -1.184 RESID 58 (I): CA 62.506 62.506 62.589 -0.083 RESID 58 (I): CB 36.029 36.029 38.706 -2.677 RESID 58 (I): H 8.228 8.228 7.567 0.661 RESID 59 (Q): N 115.498 115.498 118.723 -3.225 RESID 59 (Q): HA 4.142 4.142 4.236 -0.094 RESID 59 (Q): C 173.781 173.781 176.899 -3.118 RESID 59 (Q): CA 53.982 53.982 56.821 -2.839 RESID 59 (Q): CB 26.611 26.611 29.147 -2.536 RESID 59 (Q): H 8.331 8.331 8.018 0.313 RESID 60 (G): N 106.623 106.623 106.536 0.087 RESID 60 (G): C 172.068 172.068 174.694 -2.626 RESID 60 (G): CA 42.873 42.873 45.457 -2.584 RESID 60 (G): H 7.611 7.611 8.477 -0.866 RESID 61 (N): N 117.691 117.691 117.906 -0.215 RESID 61 (N): HA 4.544 4.544 4.811 -0.267 RESID 61 (N): C 171.946 171.946 175.802 -3.856 RESID 61 (N): CA 51.569 51.569 54.054 -2.485 RESID 61 (N): CB 36.360 36.360 39.325 -2.965 RESID 61 (N): H 8.151 8.151 8.124 0.027 RESID 62 (K): N 118.289 118.289 119.170 -0.881 RESID 62 (K): HA 4.328 4.328 4.612 -0.284 RESID 62 (K): C 171.773 171.773 175.031 -3.258 RESID 62 (K): CA 51.296 51.296 54.731 -3.435 RESID 62 (K): CB 34.683 34.683 35.087 -0.404 RESID 62 (K): H 7.242 7.242 8.142 -0.900 RESID 63 (D): N 119.888 119.888 119.059 0.829 RESID 63 (D): HA 4.416 4.416 4.521 -0.104 RESID 63 (D): C 174.476 174.476 175.711 -1.235 RESID 63 (D): CA 51.461 51.461 53.943 -2.482 RESID 63 (D): CB 38.515 38.515 41.217 -2.702 RESID 63 (D): H 8.230 8.230 8.205 0.025 RESID 64 (F): N 119.789 119.789 112.356 7.433 RESID 64 (F): HA 3.816 3.816 4.850 -1.034 RESID 64 (F): CA 56.250 56.250 54.042 2.208 RESID 64 (F): CB 35.034 35.034 39.799 -4.765 RESID 64 (F): H 8.428 8.428 7.526 0.902 RESID 65 (P): HA 4.313 4.313 4.490 -0.177 RESID 65 (P): C 173.975 173.975 176.400 -2.425 RESID 65 (P): CA 60.056 60.056 62.632 -2.576 RESID 65 (P): CB 29.520 29.520 32.586 -3.066 RESID 66 (E): N 121.326 121.326 123.366 -2.040 RESID 66 (E): HA 4.233 4.233 4.337 -0.104 RESID 66 (E): C 173.978 173.978 176.042 -2.064 RESID 66 (E): CA 53.531 53.531 56.644 -3.113 RESID 66 (E): CB 27.700 27.700 29.874 -2.174 RESID 66 (E): H 8.225 8.225 8.657 -0.432 RESID 67 (I): N 113.897 113.897 120.682 -6.785 RESID 67 (I): HA 5.169 5.169 4.566 0.603 RESID 67 (I): C 172.791 172.791 176.570 -3.779 RESID 67 (I): CA 56.275 56.275 60.842 -4.567 RESID 67 (I): CB 39.016 39.016 39.069 -0.053 RESID 67 (I): H 8.366 8.366 8.377 -0.011 RESID 68 (Q): N 121.654 121.654 120.569 1.085 RESID 68 (Q): HA 4.519 4.519 4.507 0.012 RESID 68 (Q): C 171.562 171.562 174.519 -2.957 RESID 68 (Q): CA 52.313 52.313 54.628 -2.315 RESID 68 (Q): CB 26.785 26.785 28.172 -1.387 RESID 68 (Q): H 8.763 8.763 8.432 0.331 RESID 69 (L): N 125.289 125.289 119.591 5.698 RESID 69 (L): HA 4.519 4.519 4.621 -0.102 RESID 69 (L): C 172.567 172.567 175.706 -3.139 RESID 69 (L): CA 51.797 51.797 54.172 -2.375 RESID 69 (L): CB 42.742 42.742 44.188 -1.446 RESID 69 (L): H 7.996 7.996 7.540 0.456 RESID 70 (D): N 123.170 123.170 122.572 0.598 RESID 70 (D): HA 4.406 4.406 4.697 -0.291 RESID 70 (D): C 171.978 171.978 174.881 -2.903 RESID 70 (D): CA 51.682 51.682 54.096 -2.413 RESID 70 (D): CB 38.729 38.729 41.660 -2.931 RESID 70 (D): H 8.278 8.278 8.402 -0.124 RESID 71 (N): N 117.524 117.524 118.385 -0.861 RESID 71 (N): HA 4.327 4.327 4.820 -0.493 RESID 71 (N): C 171.825 171.825 174.981 -3.156 RESID 71 (N): CA 51.657 51.657 53.217 -1.560 RESID 71 (N): CB 35.230 35.230 39.402 -4.172 RESID 71 (N): H 8.372 8.372 8.389 -0.017 RESID 72 (I): N 124.515 124.515 122.896 1.619 RESID 72 (I): HA 3.929 3.929 4.066 -0.137 RESID 72 (I): C 171.607 171.607 174.481 -2.874 RESID 72 (I): CA 57.289 57.289 60.065 -2.776 RESID 72 (I): CB 38.760 38.760 41.960 -3.200 RESID 72 (I): H 7.653 7.653 8.169 -0.516 RESID 73 (D): N 125.182 125.182 125.621 -0.439 RESID 73 (D): HA 4.628 4.628 4.736 -0.108 RESID 73 (D): C 173.980 173.980 176.408 -2.428 RESID 73 (D): CA 49.214 49.214 53.623 -4.409 RESID 73 (D): CB 36.902 36.902 40.435 -3.533 RESID 73 (D): H 8.382 8.382 8.564 -0.182 RESID 74 (Y): N 123.092 123.092 123.162 -0.070 RESID 74 (Y): HA 3.865 3.865 4.386 -0.521 RESID 74 (Y): C 173.582 173.582 177.231 -3.649 RESID 74 (Y): CA 59.486 59.486 59.694 -0.208 RESID 74 (Y): CB 34.808 34.808 38.026 -3.218 RESID 74 (Y): H 7.348 7.348 7.822 -0.474 RESID 75 (N): N 109.447 109.447 115.952 -6.505 RESID 75 (N): HA 4.925 4.925 4.489 0.436 RESID 75 (N): C 172.570 172.570 175.838 -3.268 RESID 75 (N): CA 52.618 52.618 55.373 -2.755 RESID 75 (N): CB 35.534 35.534 38.376 -2.842 RESID 75 (N): H 8.040 8.040 8.551 -0.511 RESID 76 (N): N 117.411 117.411 116.155 1.256 RESID 76 (N): HA 4.454 4.454 4.552 -0.098 RESID 76 (N): C 171.155 171.155 174.605 -3.450 RESID 76 (N): CA 50.934 50.934 53.852 -2.918 RESID 76 (N): CB 35.658 35.658 38.620 -2.962 RESID 76 (N): H 7.750 7.750 7.700 0.050 RESID 77 (Y): N 116.878 116.878 118.618 -1.740 RESID 77 (Y): HA 4.354 4.354 4.617 -0.263 RESID 77 (Y): C 172.224 172.224 174.634 -2.410 RESID 77 (Y): CA 55.240 55.240 57.815 -2.575 RESID 77 (Y): CB 37.113 37.113 40.786 -3.673 RESID 77 (Y): H 7.789 7.789 7.465 0.324 RESID 78 (D): N 121.352 121.352 122.229 -0.877 RESID 78 (D): HA 4.797 4.797 4.653 0.144 RESID 78 (D): C 172.623 172.623 175.461 -2.838 RESID 78 (D): CA 53.190 53.190 55.355 -2.165 RESID 78 (D): CB 41.035 41.035 42.802 -1.767 RESID 78 (D): H 9.036 9.036 8.763 0.273 RESID 79 (L): N 123.073 123.073 117.270 5.803 RESID 79 (L): HA 5.108 5.108 5.106 0.002 RESID 79 (L): C 170.730 170.730 174.141 -3.411 RESID 79 (L): CA 51.257 51.257 54.056 -2.799 RESID 79 (L): CB 42.284 42.284 45.920 -3.636 RESID 79 (L): H 7.877 7.877 7.822 0.055 RESID 80 (I): N 126.348 126.348 123.662 2.686 RESID 80 (I): HA 5.069 5.069 4.835 0.234 RESID 80 (I): C 171.584 171.584 175.039 -3.455 RESID 80 (I): CA 57.415 57.415 60.187 -2.772 RESID 80 (I): CB 37.998 37.998 39.977 -1.979 RESID 80 (I): H 8.704 8.704 8.608 0.096 RESID 81 (L): N 126.303 126.303 128.493 -2.190 RESID 81 (L): HA 5.123 5.123 4.693 0.430 RESID 81 (L): C 172.779 172.779 175.854 -3.075 RESID 81 (L): CA 49.509 49.509 55.156 -5.646 RESID 81 (L): CB 41.715 41.715 43.542 -1.827 RESID 81 (L): H 9.202 9.202 7.944 1.258 RESID 82 (I): N 120.931 120.931 119.168 1.763 RESID 82 (I): HA 4.847 4.847 5.310 -0.463 RESID 82 (I): C 172.796 172.796 175.139 -2.343 RESID 82 (I): CA 56.881 56.881 59.822 -2.941 RESID 82 (I): CB 37.797 37.797 42.648 -4.851 RESID 82 (I): H 8.846 8.846 8.176 0.670 RESID 83 (G): N 120.905 120.905 110.023 10.882 RESID 83 (G): CA 40.557 40.557 43.692 -3.135 RESID 83 (G): H 9.558 9.558 8.241 1.317 RESID 84 (S): N 116.601 116.601 112.826 3.775 RESID 84 (S): HA 5.476 5.476 5.025 0.451 RESID 84 (S): CA 51.324 51.324 56.669 -5.345 RESID 84 (S): CB 64.271 64.271 64.396 -0.125 RESID 84 (S): H 7.533 7.533 7.566 -0.033 RESID 85 (P): HA 5.163 5.163 4.425 0.738 RESID 85 (P): C 175.590 175.590 176.370 -0.780 RESID 85 (P): CA 58.883 58.883 62.953 -4.070 RESID 85 (P): CB 30.474 30.474 32.140 -1.666 RESID 86 (V): N 116.295 116.295 120.511 -4.216 RESID 86 (V): HA 3.821 3.821 4.246 -0.425 RESID 86 (V): C 172.692 172.692 175.628 -2.936 RESID 86 (V): CA 59.812 59.812 63.500 -3.688 RESID 86 (V): CB 30.083 30.083 32.147 -2.064 RESID 86 (V): H 7.246 7.246 8.180 -0.934 RESID 87 (W): N 131.042 131.042 122.000 9.042 RESID 87 (W): HA 4.311 4.311 4.726 -0.415 RESID 87 (W): C 173.323 173.323 175.628 -2.305 RESID 87 (W): CA 50.887 50.887 56.002 -5.115 RESID 87 (W): CB 27.310 27.310 33.454 -6.144 RESID 87 (W): H 9.555 9.555 7.740 1.815 RESID 88 (S): N 122.660 122.660 116.960 5.700 RESID 88 (S): HA 4.582 4.582 4.197 0.385 RESID 88 (S): C 172.096 172.096 175.139 -3.043 RESID 88 (S): CA 55.391 55.391 60.124 -4.733 RESID 88 (S): CB 57.813 57.813 61.958 -4.145 RESID 88 (S): H 10.257 10.257 9.106 1.151 RESID 89 (G): N 128.381 128.381 112.459 15.922 RESID 89 (G): CA 42.629 42.629 44.927 -2.298 RESID 89 (G): H 6.372 6.372 8.392 -2.020 RESID 90 (Y): N 120.345 120.345 119.108 1.237 RESID 90 (Y): HA 4.189 4.189 4.657 -0.468 RESID 90 (Y): CA 53.549 53.549 53.694 -0.145 RESID 90 (Y): CB 37.195 37.195 38.998 -1.802 RESID 90 (Y): H 8.113 8.113 6.984 1.129 RESID 91 (P): HA 4.834 4.834 4.749 0.085 RESID 91 (P): C 170.911 170.911 177.141 -6.230 RESID 91 (P): CA 58.835 58.835 62.476 -3.641 RESID 91 (P): CB 26.070 26.070 32.428 -6.358 RESID 92 (A): N 120.629 120.629 122.726 -2.097 RESID 92 (A): HA 3.619 3.619 3.861 -0.242 RESID 92 (A): C 176.782 176.782 176.622 0.160 RESID 92 (A): CA 49.417 49.417 50.856 -1.440 RESID 92 (A): CB 15.516 15.516 16.914 -1.398 RESID 92 (A): H 7.554 7.554 8.690 -1.136 RESID 93 (T): N 112.558 112.558 109.916 2.642 RESID 93 (T): CB 64.173 64.173 67.376 -3.203 RESID 93 (T): H 6.730 6.730 7.478 -0.748 RESID 94 (P): HA 3.859 3.859 4.436 -0.577 RESID 94 (P): C 173.309 173.309 177.149 -3.840 RESID 94 (P): CA 63.063 63.063 64.548 -1.485 RESID 94 (P): CB 29.279 29.279 31.982 -2.703 RESID 95 (I): N 111.014 111.014 114.568 -3.554 RESID 95 (I): HA 3.605 3.605 4.411 -0.806 RESID 95 (I): C 174.302 174.302 176.959 -2.657 RESID 95 (I): CA 57.181 57.181 59.589 -2.408 RESID 95 (I): CB 31.783 31.783 37.145 -5.362 RESID 95 (I): H 7.995 7.995 8.208 -0.213 RESID 96 (K): N 123.208 123.208 122.934 0.274 RESID 96 (K): HA 3.092 3.092 3.927 -0.835 RESID 96 (K): C 174.451 174.451 178.459 -4.008 RESID 96 (K): CA 57.041 57.041 59.443 -2.402 RESID 96 (K): CB 28.747 28.747 31.671 -2.924 RESID 96 (K): H 6.928 6.928 7.613 -0.685 RESID 97 (T): N 113.320 113.320 114.583 -1.263 RESID 97 (T): HA 3.436 3.436 3.703 -0.267 RESID 97 (T): C 173.221 173.221 176.333 -3.112 RESID 97 (T): CA 62.710 62.710 65.442 -2.732 RESID 97 (T): CB 65.562 65.562 68.816 -3.254 RESID 97 (T): H 6.325 6.325 7.908 -1.583 RESID 98 (L): N 120.963 120.963 121.975 -1.012 RESID 98 (L): HA 3.625 3.625 4.167 -0.542 RESID 98 (L): C 174.713 174.713 178.245 -3.532 RESID 98 (L): CA 55.514 55.514 57.464 -1.950 RESID 98 (L): CB 39.728 39.728 41.842 -2.114 RESID 98 (L): H 7.536 7.536 7.719 -0.183 RESID 99 (L): N 118.859 118.859 118.398 0.461 RESID 99 (L): HA 3.672 3.672 3.819 -0.147 RESID 99 (L): C 177.458 177.458 178.610 -1.152 RESID 99 (L): CA 55.145 55.145 58.155 -3.010 RESID 99 (L): CB 38.857 38.857 40.778 -1.921 RESID 99 (L): H 8.179 8.179 8.447 -0.268 RESID 100 (D): N 118.703 118.703 118.433 0.270 RESID 100 (D): HA 4.221 4.221 4.261 -0.040 RESID 100 (D): C 176.472 176.472 177.960 -1.488 RESID 100 (D): CA 54.307 54.307 56.895 -2.588 RESID 100 (D): CB 37.358 37.358 40.657 -3.299 RESID 100 (D): H 7.867 7.867 7.915 -0.048 RESID 101 (Q): N 117.829 117.829 116.500 1.329 RESID 101 (Q): HA 4.200 4.200 4.407 -0.207 RESID 101 (Q): C 174.508 174.508 176.104 -1.596 RESID 101 (Q): CA 54.688 54.688 55.568 -0.880 RESID 101 (Q): CB 25.597 25.597 29.114 -3.517 RESID 101 (Q): H 7.597 7.597 7.575 0.022 RESID 102 (M): N 118.406 118.406 115.660 2.746 RESID 102 (M): HA 3.864 3.864 5.043 -1.179 RESID 102 (M): C 172.820 172.820 176.211 -3.391 RESID 102 (M): CA 53.298 53.298 54.500 -1.202 RESID 102 (M): CB 31.207 31.207 33.414 -2.207 RESID 102 (M): H 7.434 7.434 7.751 -0.317 RESID 103 (K): N 115.889 115.889 121.528 -5.639 RESID 103 (K): HA 3.919 3.919 3.873 0.046 RESID 103 (K): C 173.938 173.938 177.174 -3.236 RESID 103 (K): CA 56.437 56.437 59.635 -3.197 RESID 103 (K): CB 29.263 29.263 32.317 -3.054 RESID 103 (K): H 6.881 6.881 7.999 -1.118 RESID 104 (N): N 114.951 114.951 114.531 0.420 RESID 104 (N): HA 4.731 4.731 4.604 0.127 RESID 104 (N): C 172.617 172.617 175.640 -3.023 RESID 104 (N): CA 50.266 50.266 53.411 -3.145 RESID 104 (N): CB 35.783 35.783 38.021 -2.238 RESID 104 (N): H 8.493 8.493 8.227 0.266 RESID 105 (Y): N 122.680 122.680 121.611 1.069 RESID 105 (Y): HA 4.562 4.562 4.388 0.174 RESID 105 (Y): CA 55.433 55.433 59.496 -4.063 RESID 105 (Y): CB 35.832 35.832 38.841 -3.009 RESID 105 (Y): H 8.217 8.217 7.570 0.647 RESID 106 (R): N 128.872 128.872 122.402 6.470 RESID 106 (R): HA 4.265 4.265 4.542 -0.277 RESID 106 (R): CA 52.982 52.982 55.741 -2.759 RESID 106 (R): CB 28.130 28.130 32.902 -4.772 RESID 106 (R): H 8.801 8.801 8.436 0.365 RESID 107 (G): CA 42.401 42.401 44.764 -2.364 RESID 108 (E): N 117.000 117.000 120.764 -3.764 RESID 108 (E): HA 4.626 4.626 4.542 0.084 RESID 108 (E): C 174.125 174.125 175.548 -1.423 RESID 108 (E): CA 53.788 53.788 56.134 -2.346 RESID 108 (E): CB 30.440 30.440 31.539 -1.099 RESID 108 (E): H 7.514 7.514 8.506 -0.992 RESID 109 (V): N 123.398 123.398 120.373 3.025 RESID 109 (V): HA 5.337 5.337 4.851 0.486 RESID 109 (V): C 170.606 170.606 174.225 -3.619 RESID 109 (V): CA 57.280 57.280 61.512 -4.232 RESID 109 (V): CB 32.657 32.657 36.092 -3.435 RESID 109 (V): H 8.942 8.942 8.333 0.609 RESID 110 (A): N 127.905 127.905 128.358 -0.453 RESID 110 (A): HA 4.627 4.627 5.206 -0.579 RESID 110 (A): C 173.195 173.195 175.186 -1.991 RESID 110 (A): CA 47.346 47.346 49.428 -2.082 RESID 110 (A): CB 18.325 18.325 22.054 -3.729 RESID 110 (A): H 8.776 8.776 8.004 0.772 RESID 111 (S): N 110.523 110.523 113.308 -2.785 RESID 111 (S): HA 5.562 5.562 5.547 0.015 RESID 111 (S): C 170.719 170.719 173.045 -2.326 RESID 111 (S): CA 51.314 51.314 55.156 -3.842 RESID 111 (S): CB 61.907 61.907 65.561 -3.654 RESID 111 (S): H 7.480 7.480 8.066 -0.586 RESID 112 (F): N 125.567 125.567 119.786 5.781 RESID 112 (F): HA 6.356 6.356 5.183 1.173 RESID 112 (F): C 169.536 169.536 172.234 -2.698 RESID 112 (F): CA 50.371 50.371 55.327 -4.956 RESID 112 (F): CB 39.788 39.788 41.839 -2.051 RESID 112 (F): H 7.848 7.848 7.507 0.341 RESID 113 (F): N 115.065 115.065 115.257 -0.192 RESID 113 (F): HA 6.104 6.104 4.982 1.122 RESID 113 (F): C 173.006 173.006 175.854 -2.848 RESID 113 (F): CA 50.262 50.262 55.236 -4.974 RESID 113 (F): CB 38.749 38.749 42.058 -3.309 RESID 113 (F): H 7.361 7.361 7.604 -0.243 RESID 114 (T): N 108.014 108.014 112.305 -4.291 RESID 114 (T): HA 4.999 4.999 4.590 0.409 RESID 114 (T): C 169.874 169.874 174.352 -4.478 RESID 114 (T): CA 56.500 56.500 61.256 -4.756 RESID 114 (T): CB 68.809 68.809 69.198 -0.389 RESID 114 (T): H 7.867 7.867 8.588 -0.721 RESID 115 (S): N 115.049 115.049 117.678 -2.629 RESID 115 (S): HA 5.613 5.613 4.247 1.366 RESID 115 (S): C 171.247 171.247 175.872 -4.625 RESID 115 (S): CA 54.830 54.830 58.127 -3.297 RESID 115 (S): CB 63.992 63.992 63.556 0.437 RESID 115 (S): H 8.970 8.970 7.721 1.249 RESID 116 (A): N 122.671 122.671 124.830 -2.159 RESID 116 (A): HA 4.985 4.985 4.244 0.741 RESID 116 (A): C 176.180 176.180 177.216 -1.036 RESID 116 (A): CA 49.200 49.200 52.309 -3.110 RESID 116 (A): CB 15.995 15.995 17.267 -1.272 RESID 116 (A): H 8.963 8.963 8.751 0.212 RESID 117 (G): N 107.387 107.387 107.810 -0.423 RESID 117 (G): C 172.528 172.528 174.314 -1.786 RESID 117 (G): CA 43.732 43.732 45.272 -1.540 RESID 117 (G): H 9.340 9.340 8.091 1.249 RESID 118 (T): N 113.481 113.481 112.259 1.222 RESID 118 (T): HA 4.651 4.651 4.358 0.293 RESID 118 (T): C 172.067 172.067 174.782 -2.715 RESID 118 (T): CA 57.357 57.357 60.364 -3.007 RESID 118 (T): CB 69.475 69.475 69.895 -0.421 RESID 118 (T): H 9.373 9.373 7.469 1.904 RESID 119 (N): N 113.202 113.202 116.340 -3.138 RESID 119 (N): HA 4.618 4.618 4.256 0.362 RESID 119 (N): C 173.114 173.114 176.215 -3.101 RESID 119 (N): CA 51.684 51.684 54.574 -2.890 RESID 119 (N): CB 33.730 33.730 36.735 -3.005 RESID 119 (N): H 8.908 8.908 8.824 0.084 RESID 120 (H): N 117.315 117.315 117.618 -0.303 RESID 120 (H): HA 3.786 3.786 3.825 -0.039 RESID 120 (H): C 174.381 174.381 176.476 -2.095 RESID 120 (H): CA 54.516 54.516 59.189 -4.673 RESID 120 (H): CB 26.504 26.504 29.479 -2.975 RESID 120 (H): H 8.074 8.074 8.351 -0.277 RESID 121 (K): N 118.678 118.678 119.634 -0.956 RESID 121 (K): HA 3.834 3.834 3.934 -0.100 RESID 121 (K): C 176.564 176.564 178.046 -1.482 RESID 121 (K): CA 57.295 57.295 58.622 -1.327 RESID 121 (K): CB 28.942 28.942 30.988 -2.046 RESID 121 (K): H 8.336 8.336 7.918 0.418 RESID 122 (A): N 122.146 122.146 123.156 -1.010 RESID 122 (A): HA 3.695 3.695 4.088 -0.393 RESID 122 (A): C 175.163 175.163 179.526 -4.363 RESID 122 (A): CA 51.692 51.692 55.093 -3.401 RESID 122 (A): CB 15.718 15.718 17.991 -2.273 RESID 122 (A): H 7.584 7.584 7.853 -0.269 RESID 123 (Y): N 119.730 119.730 119.825 -0.095 RESID 123 (Y): HA 3.153 3.153 4.139 -0.986 RESID 123 (Y): C 174.340 174.340 178.000 -3.660 RESID 123 (Y): CA 60.398 60.398 61.196 -0.798 RESID 123 (Y): CB 34.663 34.663 38.161 -3.498 RESID 123 (Y): H 7.317 7.317 7.939 -0.622 RESID 124 (V): N 118.649 118.649 118.372 0.277 RESID 124 (V): HA 3.202 3.202 3.653 -0.451 RESID 124 (V): C 175.603 175.603 178.333 -2.730 RESID 124 (V): CA 64.680 64.680 67.290 -2.610 RESID 124 (V): CB 29.289 29.289 31.639 -2.350 RESID 124 (V): H 7.799 7.799 7.962 -0.163 RESID 125 (S): N 114.475 114.475 113.800 0.675 RESID 125 (S): HA 4.032 4.032 4.125 -0.093 RESID 125 (S): C 174.849 174.849 176.411 -1.562 RESID 125 (S): CA 59.002 59.002 62.034 -3.032 RESID 125 (S): CB 59.613 59.613 63.209 -3.596 RESID 125 (S): H 7.766 7.766 8.161 -0.395 RESID 126 (H): N 119.326 119.326 120.459 -1.133 RESID 126 (H): HA 4.127 4.127 3.681 0.446 RESID 126 (H): C 172.865 172.865 177.209 -4.344 RESID 126 (H): CA 55.706 55.706 59.445 -3.739 RESID 126 (H): CB 25.993 25.993 29.415 -3.422 RESID 126 (H): H 8.569 8.569 8.334 0.235 RESID 127 (F): N 121.044 121.044 120.508 0.536 RESID 127 (F): HA 3.174 3.174 4.220 -1.046 RESID 127 (F): C 173.378 173.378 176.929 -3.551 RESID 127 (F): CA 60.867 60.867 61.698 -0.831 RESID 127 (F): CB 36.054 36.054 39.337 -3.283 RESID 127 (F): H 9.139 9.139 8.943 0.196 RESID 128 (N): N 114.893 114.893 117.864 -2.971 RESID 128 (N): HA 4.040 4.040 4.313 -0.273 RESID 128 (N): C 175.230 175.230 177.818 -2.588 RESID 128 (N): CA 54.300 54.300 56.131 -1.831 RESID 128 (N): CB 36.171 36.171 38.419 -2.248 RESID 128 (N): H 7.774 7.774 8.193 -0.419 RESID 129 (E): N 119.804 119.804 121.828 -2.024 RESID 129 (E): HA 4.040 4.040 3.992 0.048 RESID 129 (E): C 177.052 177.052 178.949 -1.897 RESID 129 (E): CA 56.730 56.730 59.596 -2.866 RESID 129 (E): CB 27.196 27.196 29.509 -2.312 RESID 129 (E): H 7.577 7.577 7.728 -0.151 RESID 130 (W): N 120.979 120.979 117.303 3.676 RESID 130 (W): HA 4.457 4.457 4.429 0.028 RESID 130 (W): C 174.329 174.329 176.040 -1.711 RESID 130 (W): CA 54.688 54.688 57.508 -2.820 RESID 130 (W): CB 26.991 26.991 28.514 -1.523 RESID 130 (W): H 8.225 8.225 7.990 0.235 RESID 131 (A): N 120.450 120.450 116.214 4.236 RESID 131 (A): HA 3.936 3.936 4.372 -0.436 RESID 131 (A): C 172.487 172.487 175.392 -2.905 RESID 131 (A): CA 48.434 48.434 51.060 -2.626 RESID 131 (A): CB 16.288 16.288 20.095 -3.807 RESID 131 (A): H 8.081 8.081 6.985 1.096 RESID 132 (D): N 117.813 117.813 120.908 -3.095 RESID 132 (D): HA 4.208 4.208 4.354 -0.146 RESID 132 (D): C 173.804 173.804 177.276 -3.472 RESID 132 (D): CA 54.181 54.181 56.072 -1.891 RESID 132 (D): CB 39.321 39.321 40.442 -1.121 RESID 132 (D): H 6.772 6.772 7.525 -0.753 RESID 133 (G): N 115.052 115.052 113.922 1.130 RESID 133 (G): C 172.078 172.078 173.596 -1.518 RESID 133 (G): CA 42.420 42.420 44.856 -2.436 RESID 133 (G): H 8.626 8.626 8.506 0.120 RESID 134 (L): N 120.063 120.063 122.354 -2.291 RESID 134 (L): HA 4.472 4.472 4.739 -0.267 RESID 134 (L): C 174.079 174.079 176.248 -2.169 RESID 134 (L): CA 50.964 50.964 53.716 -2.752 RESID 134 (L): CB 40.370 40.370 43.420 -3.050 RESID 134 (L): H 8.094 8.094 7.685 0.409 RESID 135 (N): N 119.292 119.292 121.524 -2.232 RESID 135 (N): HA 4.623 4.623 4.591 0.032 RESID 135 (N): C 170.527 170.527 174.902 -4.375 RESID 135 (N): CA 49.002 49.002 54.012 -5.010 RESID 135 (N): CB 33.560 33.560 39.183 -5.623 RESID 135 (N): H 8.513 8.513 8.509 0.004 RESID 136 (V): N 125.412 125.412 123.267 2.145 RESID 136 (V): HA 4.606 4.606 4.562 0.044 RESID 136 (V): C 175.420 175.420 175.990 -0.570 RESID 136 (V): CA 58.382 58.382 61.360 -2.978 RESID 136 (V): CB 29.247 29.247 34.136 -4.888 RESID 136 (V): H 7.648 7.648 8.383 -0.735 RESID 137 (I): N 121.881 121.881 122.478 -0.597 RESID 137 (I): HA 4.433 4.433 4.285 0.148 RESID 137 (I): C 173.906 173.906 176.208 -2.302 RESID 137 (I): CA 58.978 58.978 61.945 -2.967 RESID 137 (I): CB 36.196 36.196 38.248 -2.052 RESID 137 (I): H 9.139 9.139 8.456 0.683 RESID 138 (G): N 108.226 108.226 106.904 1.322 RESID 138 (G): CA 43.391 43.391 45.188 -1.797 RESID 138 (G): H 6.645 6.645 7.308 -0.663 RESID 139 (V): N 119.408 119.408 118.569 0.839 RESID 139 (V): HA 5.357 5.357 5.320 0.037 RESID 139 (V): C 172.327 172.327 173.709 -1.382 RESID 139 (V): CA 58.267 58.267 60.169 -1.902 RESID 139 (V): CB 32.743 32.743 34.460 -1.717 RESID 139 (V): H 8.092 8.092 8.642 -0.550 RESID 140 (A): N 127.415 127.415 129.285 -1.870 RESID 140 (A): HA 4.445 4.445 4.852 -0.407 RESID 140 (A): C 170.718 170.718 174.761 -4.043 RESID 140 (A): CA 48.900 48.900 51.932 -3.032 RESID 140 (A): CB 21.059 21.059 21.468 -0.409 RESID 140 (A): H 9.093 9.093 8.295 0.798 RESID 141 (R): N 119.287 119.287 119.508 -0.221 RESID 141 (R): HA 2.487 2.487 5.157 -2.670 RESID 141 (R): C 173.375 173.375 176.151 -2.776 RESID 141 (R): CA 51.884 51.884 54.937 -3.053 RESID 141 (R): CB 28.684 28.684 33.105 -4.421 RESID 141 (R): H 7.620 7.620 8.442 -0.822 RESID 142 (D): N 125.999 125.999 121.247 4.752 RESID 142 (D): HA 3.724 3.724 4.429 -0.705 RESID 142 (D): C 169.292 169.292 175.749 -6.457 RESID 142 (D): CA 53.338 53.338 56.311 -2.973 RESID 142 (D): CB 36.677 36.677 40.487 -3.810 RESID 142 (D): H 9.482 9.482 8.596 0.886 RESID 143 (D): N 119.293 119.293 119.466 -0.173 RESID 143 (D): HA 4.306 4.306 4.666 -0.360 RESID 143 (D): C 175.686 175.686 176.912 -1.226 RESID 143 (D): CA 48.905 48.905 53.446 -4.541 RESID 143 (D): CB 36.312 36.312 40.808 -4.496 RESID 143 (D): H 8.108 8.108 8.608 -0.500 RESID 144 (S): N 115.303 115.303 117.678 -2.375 RESID 144 (S): HA 3.740 3.740 4.077 -0.337 RESID 144 (S): C 172.925 172.925 175.582 -2.657 RESID 144 (S): CA 59.213 59.213 60.699 -1.486 RESID 144 (S): CB 60.806 60.806 63.265 -2.459 RESID 144 (S): H 7.642 7.642 8.086 -0.444 RESID 145 (E): N 119.523 119.523 120.587 -1.064 RESID 145 (E): HA 4.306 4.306 3.941 0.365 RESID 145 (E): CA 52.039 52.039 56.228 -4.189 RESID 145 (E): CB 26.800 26.800 27.954 -1.154 RESID 145 (E): H 7.771 7.771 8.173 -0.402 RESID 146 (V): N 118.683 118.683 120.003 -1.320 RESID 146 (V): HA 2.941 2.941 3.793 -0.852 RESID 146 (V): C 174.591 174.591 177.184 -2.593 RESID 146 (V): CA 63.932 63.932 66.335 -2.403 RESID 146 (V): CB 29.047 29.047 31.602 -2.555 RESID 146 (V): H 6.352 6.352 7.374 -1.022 RESID 147 (D): N 119.312 119.312 120.221 -0.909 RESID 147 (D): HA 4.055 4.055 4.307 -0.252 RESID 147 (D): C 174.783 174.783 177.756 -2.973 RESID 147 (D): CA 54.241 54.241 57.160 -2.919 RESID 147 (D): CB 37.233 37.233 40.821 -3.588 RESID 147 (D): H 8.370 8.370 8.443 -0.073 RESID 148 (K): N 119.342 119.342 117.471 1.871 RESID 148 (K): HA 3.937 3.937 4.316 -0.379 RESID 148 (K): C 176.384 176.384 179.071 -2.687 RESID 148 (K): CA 55.706 55.706 57.842 -2.136 RESID 148 (K): CB 29.511 29.511 32.551 -3.040 RESID 148 (K): H 7.040 7.040 7.599 -0.559 RESID 149 (W): N 118.258 118.258 120.332 -2.074 RESID 149 (W): HA 4.591 4.591 4.936 -0.345 RESID 149 (W): C 174.212 174.212 176.087 -1.875 RESID 149 (W): CA 53.745 53.745 54.893 -1.148 RESID 149 (W): CB 26.940 26.940 27.591 -0.651 RESID 149 (W): H 7.811 7.811 7.882 -0.071 RESID 150 (S): N 109.618 109.618 113.288 -3.670 RESID 150 (S): HA 4.234 4.234 4.624 -0.390 RESID 150 (S): C 170.189 170.189 174.380 -4.191 RESID 150 (S): CA 56.695 56.695 58.058 -1.363 RESID 150 (S): CB 61.935 61.935 64.001 -2.066 RESID 150 (S): H 7.793 7.793 7.734 0.059 N HA C CA CB H RESID 4 (K): 1.830 -0.223 0.478 -1.919 -2.095 0.544 RESID 5 (K): 7.077 -0.020 -0.233 -0.412 -6.399 1.901 RESID 6 (T): 8.496 0.508 -2.978 -1.847 -1.651 -0.304 RESID 7 (L): 2.361 -0.307 -3.871 -3.354 -4.195 0.315 RESID 8 (I): 2.490 0.267 -3.059 -2.929 -2.860 0.650 RESID 9 (L): -1.378 0.856 -1.819 -3.622 2.961 0.923 RESID 10 (Y): -9.336 0.550 -7.023 -1.948 -3.814 -0.748 RESID 11 (Y): -2.540 -0.385 -5.729 -2.323 0.973 -0.625 RESID 12 (S): -5.795 0.460 -3.976 -3.444 0.532 -0.892 RESID 13 (W): 4.145 0.598 -0.642 -1.700 -2.452 1.380 RESID 14 (S): 1.651 -0.312 -1.944 -3.567 -2.425 1.911 RESID 15 (G): -3.918 ----- ----- -1.999 ----- -1.623 RESID 16 (E): 7.389 -0.035 ----- -2.571 -3.123 3.423 RESID 17 (T): 12.068 -0.166 -2.341 -0.102 -4.042 2.838 RESID 18 (K): -0.805 -1.274 -4.120 -2.294 -3.287 -0.584 RESID 19 (K): -1.063 -0.188 ----- -2.355 -2.999 -0.842 RESID 20 (M): 0.621 0.075 -0.989 -2.163 -4.205 -0.238 RESID 21 (A): 0.987 -1.322 -1.373 -1.234 -3.979 0.410 RESID 22 (E): -3.252 -0.262 -1.874 -2.636 -3.001 -0.148 RESID 23 (K): 2.145 -0.202 -1.318 -1.909 -2.320 0.349 RESID 24 (I): 3.959 -0.457 -3.195 -1.157 -2.795 0.472 RESID 25 (N): 0.111 -0.145 -4.208 -4.105 -0.437 -0.105 RESID 26 (S): -3.983 -0.127 -3.527 -3.169 -2.445 -0.499 RESID 27 (E): 1.553 -0.274 -2.306 -1.525 -3.218 -0.384 RESID 28 (I): -1.757 -0.092 -2.437 -2.466 -5.250 -0.002 RESID 29 (K): 2.267 -0.236 -1.717 -1.664 -3.471 -0.423 RESID 30 (D): -1.784 0.052 -3.678 -2.165 -3.077 0.225 RESID 31 (S): 0.004 -0.043 -3.508 -2.990 -3.346 0.440 RESID 32 (E): 2.843 0.087 -3.141 -3.510 -3.403 -0.343 RESID 33 (L): 4.315 0.361 -2.468 -2.188 -1.669 0.102 RESID 34 (K): 5.350 -0.231 -4.704 -1.525 -2.449 0.511 RESID 35 (E): 4.413 -2.142 -1.861 -2.530 -3.797 -0.450 RESID 36 (V): 8.472 -0.759 -3.394 -0.779 -6.120 0.125 RESID 37 (K): 4.521 0.104 -1.552 -2.510 -2.320 -0.553 RESID 38 (V): -5.806 -0.248 -2.552 -2.481 -0.209 0.271 RESID 39 (S): 1.814 -0.119 -0.572 -2.404 -3.029 0.524 RESID 40 (E): 5.535 -0.199 -0.908 -0.548 -2.336 0.427 RESID 41 (G): 3.954 ----- -2.206 -3.312 ----- 0.729 RESID 42 (T): 3.305 -0.681 -2.215 2.024 -3.887 -0.197 RESID 43 (F): -0.524 0.222 -3.246 -3.487 -3.047 1.144 RESID 44 (D): 1.406 -0.107 ----- -2.059 0.168 -0.736 RESID 45 (A): 4.475 -0.516 -2.608 -1.713 -3.103 -0.105 RESID 46 (D): -0.079 0.051 -2.624 -2.154 -0.863 1.800 RESID 47 (M): 5.757 -0.895 -4.850 -2.227 -2.511 0.803 RESID 48 (Y): 2.455 -0.292 ----- -2.446 -2.900 -0.342 RESID 49 (K): 2.647 0.104 ----- -2.939 -2.720 1.293 RESID 50 (T): 5.677 -0.576 ----- 0.152 -1.931 0.345 RESID 51 (S): -3.014 -0.193 ----- -3.674 -2.839 -0.533 RESID 52 (D): -2.068 -0.241 ----- -2.211 -3.129 0.020 RESID 53 (I): 1.668 -0.329 -2.500 -2.351 -1.199 0.391 RESID 54 (A): 2.130 0.206 -0.073 -1.679 -2.745 0.233 RESID 55 (L): -0.922 -0.586 -1.132 -1.004 -4.896 1.032 RESID 56 (D): -1.042 0.191 -1.639 -2.888 -1.889 -0.618 RESID 57 (Q): 2.922 -0.285 -0.778 -2.023 -4.945 -0.415 RESID 58 (I): 1.443 -0.291 -1.184 -0.083 -2.677 0.661 RESID 59 (Q): -3.225 -0.094 -3.118 -2.839 -2.536 0.313 RESID 60 (G): 0.087 ----- -2.626 -2.584 ----- -0.866 RESID 61 (N): -0.215 -0.267 -3.856 -2.485 -2.965 0.027 RESID 62 (K): -0.881 -0.284 -3.258 -3.435 -0.404 -0.900 RESID 63 (D): 0.829 -0.104 -1.235 -2.482 -2.702 0.025 RESID 64 (F): 7.433 -1.034 ----- 2.208 -4.765 0.902 RESID 65 (P): ----- -0.177 -2.425 -2.576 -3.066 ----- RESID 66 (E): -2.040 -0.104 -2.064 -3.113 -2.174 -0.432 RESID 67 (I): -6.785 0.603 -3.779 -4.567 -0.053 -0.011 RESID 68 (Q): 1.085 0.012 -2.957 -2.315 -1.387 0.331 RESID 69 (L): 5.698 -0.102 -3.139 -2.375 -1.446 0.456 RESID 70 (D): 0.598 -0.291 -2.903 -2.413 -2.931 -0.124 RESID 71 (N): -0.861 -0.493 -3.156 -1.560 -4.172 -0.017 RESID 72 (I): 1.619 -0.137 -2.874 -2.776 -3.200 -0.516 RESID 73 (D): -0.439 -0.108 -2.428 -4.409 -3.533 -0.182 RESID 74 (Y): -0.070 -0.521 -3.649 -0.208 -3.218 -0.474 RESID 75 (N): -6.505 0.436 -3.268 -2.755 -2.842 -0.511 RESID 76 (N): 1.256 -0.098 -3.450 -2.918 -2.962 0.050 RESID 77 (Y): -1.740 -0.263 -2.410 -2.575 -3.673 0.324 RESID 78 (D): -0.877 0.144 -2.838 -2.165 -1.767 0.273 RESID 79 (L): 5.803 0.002 -3.411 -2.799 -3.636 0.055 RESID 80 (I): 2.686 0.234 -3.455 -2.772 -1.979 0.096 RESID 81 (L): -2.190 0.430 -3.075 -5.646 -1.827 1.258 RESID 82 (I): 1.763 -0.463 -2.343 -2.941 -4.851 0.670 RESID 83 (G): 10.882 ----- ----- -3.135 ----- 1.317 RESID 84 (S): 3.775 0.451 ----- -5.345 -0.125 -0.033 RESID 85 (P): ----- 0.738 -0.780 -4.070 -1.666 ----- RESID 86 (V): -4.216 -0.425 -2.936 -3.688 -2.064 -0.934 RESID 87 (W): 9.042 -0.415 -2.305 -5.115 -6.144 1.815 RESID 88 (S): 5.700 0.385 -3.043 -4.733 -4.145 1.151 RESID 89 (G): 15.922 ----- ----- -2.298 ----- -2.020 RESID 90 (Y): 1.237 -0.468 ----- -0.145 -1.802 1.129 RESID 91 (P): ----- 0.085 -6.230 -3.641 -6.358 ----- RESID 92 (A): -2.097 -0.242 0.160 -1.440 -1.398 -1.136 RESID 93 (T): 2.642 ----- ----- ----- -3.203 -0.748 RESID 94 (P): ----- -0.577 -3.840 -1.485 -2.703 ----- RESID 95 (I): -3.554 -0.806 -2.657 -2.408 -5.362 -0.213 RESID 96 (K): 0.274 -0.835 -4.008 -2.402 -2.924 -0.685 RESID 97 (T): -1.263 -0.267 -3.112 -2.732 -3.254 -1.583 RESID 98 (L): -1.012 -0.542 -3.532 -1.950 -2.114 -0.183 RESID 99 (L): 0.461 -0.147 -1.152 -3.010 -1.921 -0.268 RESID 100 (D): 0.270 -0.040 -1.488 -2.588 -3.299 -0.048 RESID 101 (Q): 1.329 -0.207 -1.596 -0.880 -3.517 0.022 RESID 102 (M): 2.746 -1.179 -3.391 -1.202 -2.207 -0.317 RESID 103 (K): -5.639 0.046 -3.236 -3.197 -3.054 -1.118 RESID 104 (N): 0.420 0.127 -3.023 -3.145 -2.238 0.266 RESID 105 (Y): 1.069 0.174 ----- -4.063 -3.009 0.647 RESID 106 (R): 6.470 -0.277 ----- -2.759 -4.772 0.365 RESID 107 (G): ----- ----- ----- -2.364 ----- ----- RESID 108 (E): -3.764 0.084 -1.423 -2.346 -1.099 -0.992 RESID 109 (V): 3.025 0.486 -3.619 -4.232 -3.435 0.609 RESID 110 (A): -0.453 -0.579 -1.991 -2.082 -3.729 0.772 RESID 111 (S): -2.785 0.015 -2.326 -3.842 -3.654 -0.586 RESID 112 (F): 5.781 1.173 -2.698 -4.956 -2.051 0.341 RESID 113 (F): -0.192 1.122 -2.848 -4.974 -3.309 -0.243 RESID 114 (T): -4.291 0.409 -4.478 -4.756 -0.389 -0.721 RESID 115 (S): -2.629 1.366 -4.625 -3.297 0.437 1.249 RESID 116 (A): -2.159 0.741 -1.036 -3.110 -1.272 0.212 RESID 117 (G): -0.423 ----- -1.786 -1.540 ----- 1.249 RESID 118 (T): 1.222 0.293 -2.715 -3.007 -0.421 1.904 RESID 119 (N): -3.138 0.362 -3.101 -2.890 -3.005 0.084 RESID 120 (H): -0.303 -0.039 -2.095 -4.673 -2.975 -0.277 RESID 121 (K): -0.956 -0.100 -1.482 -1.327 -2.046 0.418 RESID 122 (A): -1.010 -0.393 -4.363 -3.401 -2.273 -0.269 RESID 123 (Y): -0.095 -0.986 -3.660 -0.798 -3.498 -0.622 RESID 124 (V): 0.277 -0.451 -2.730 -2.610 -2.350 -0.163 RESID 125 (S): 0.675 -0.093 -1.562 -3.032 -3.596 -0.395 RESID 126 (H): -1.133 0.446 -4.344 -3.739 -3.422 0.235 RESID 127 (F): 0.536 -1.046 -3.551 -0.831 -3.283 0.196 RESID 128 (N): -2.971 -0.273 -2.588 -1.831 -2.248 -0.419 RESID 129 (E): -2.024 0.048 -1.897 -2.866 -2.312 -0.151 RESID 130 (W): 3.676 0.028 -1.711 -2.820 -1.523 0.235 RESID 131 (A): 4.236 -0.436 -2.905 -2.626 -3.807 1.096 RESID 132 (D): -3.095 -0.146 -3.472 -1.891 -1.121 -0.753 RESID 133 (G): 1.130 ----- -1.518 -2.436 ----- 0.120 RESID 134 (L): -2.291 -0.267 -2.169 -2.752 -3.050 0.409 RESID 135 (N): -2.232 0.032 -4.375 -5.010 -5.623 0.004 RESID 136 (V): 2.145 0.044 -0.570 -2.978 -4.888 -0.735 RESID 137 (I): -0.597 0.148 -2.302 -2.967 -2.052 0.683 RESID 138 (G): 1.322 ----- ----- -1.797 ----- -0.663 RESID 139 (V): 0.839 0.037 -1.382 -1.902 -1.717 -0.550 RESID 140 (A): -1.870 -0.407 -4.043 -3.032 -0.409 0.798 RESID 141 (R): -0.221 -2.670 -2.776 -3.053 -4.421 -0.822 RESID 142 (D): 4.752 -0.705 -6.457 -2.973 -3.810 0.886 RESID 143 (D): -0.173 -0.360 -1.226 -4.541 -4.496 -0.500 RESID 144 (S): -2.375 -0.337 -2.657 -1.486 -2.459 -0.444 RESID 145 (E): -1.064 0.365 ----- -4.189 -1.154 -0.402 RESID 146 (V): -1.320 -0.852 -2.593 -2.403 -2.555 -1.022 RESID 147 (D): -0.909 -0.252 -2.973 -2.919 -3.588 -0.073 RESID 148 (K): 1.871 -0.379 -2.687 -2.136 -3.040 -0.559 RESID 149 (W): -2.074 -0.345 -1.875 -1.148 -0.651 -0.071 RESID 150 (S): -3.670 -0.390 -4.191 -1.363 -2.066 0.059 DATA CS_STAT_INFO N RMS: 3.817 ppm Count: 143 Average Difference: -0.797 +/- 3.746 ppm DATA CS_STAT_INFO HA RMS: 0.546 ppm Count: 138 Average Difference: 0.156 +/- 0.525 ppm DATA CS_STAT_INFO C RMS: 2.968 ppm Count: 127 Average Difference: 2.679 +/- 1.282 ppm DATA CS_STAT_INFO CA RMS: 2.820 ppm Count: 147 Average Difference: 2.533 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 3.087 ppm Count: 139 Average Difference: 2.715 +/- 1.474 ppm DATA CS_STAT_INFO HN RMS: 0.811 ppm Count: 143 Average Difference: -0.091 +/- 0.809 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.638 125.638 126.863 -1.225 RESID 3 (A): HA 4.365 4.365 4.665 -0.300 RESID 3 (A): CA 49.298 49.298 52.289 -2.991 RESID 3 (A): CB 16.859 16.859 19.569 -2.710 RESID 3 (A): H 8.325 8.325 8.163 0.162 RESID 4 (K): N 121.813 121.813 119.607 2.206 RESID 4 (K): HA 4.227 4.227 4.469 -0.242 RESID 4 (K): C 174.574 174.574 176.047 -1.473 RESID 4 (K): CA 53.781 53.781 55.672 -1.891 RESID 4 (K): CB 31.490 31.490 32.009 -0.519 RESID 4 (K): H 8.486 8.486 7.986 0.500 RESID 5 (K): N 129.722 129.722 120.589 9.133 RESID 5 (K): HA 4.518 4.518 4.413 0.105 RESID 5 (K): C 174.720 174.720 176.042 -1.322 RESID 5 (K): CA 54.722 54.722 55.963 -1.241 RESID 5 (K): CB 29.785 29.785 33.593 -3.808 RESID 5 (K): H 10.015 10.015 8.215 1.800 RESID 6 (T): N 126.254 126.254 114.501 11.753 RESID 6 (T): HA 5.654 5.654 4.895 0.759 RESID 6 (T): C 169.926 169.926 172.863 -2.937 RESID 6 (T): CA 60.598 60.598 61.957 -1.359 RESID 6 (T): CB 68.041 68.041 70.709 -2.668 RESID 6 (T): H 8.538 8.538 8.557 -0.019 RESID 7 (L): N 130.775 130.775 130.011 0.764 RESID 7 (L): HA 4.594 4.594 4.643 -0.049 RESID 7 (L): C 170.404 170.404 174.363 -3.959 RESID 7 (L): CA 49.933 49.933 53.761 -3.828 RESID 7 (L): CB 40.728 40.728 42.689 -1.961 RESID 7 (L): H 8.575 8.575 8.513 0.062 RESID 8 (I): N 127.242 127.242 127.565 -0.323 RESID 8 (I): HA 4.848 4.848 4.437 0.411 RESID 8 (I): C 170.936 170.936 174.962 -4.026 RESID 8 (I): CA 57.252 57.252 61.478 -4.226 RESID 8 (I): CB 36.935 36.935 38.551 -1.616 RESID 8 (I): H 9.217 9.217 8.891 0.326 RESID 9 (L): N 127.183 127.183 126.412 0.771 RESID 9 (L): HA 5.694 5.694 5.207 0.487 RESID 9 (L): C 173.824 173.824 175.634 -1.810 RESID 9 (L): CA 49.839 49.839 53.854 -4.015 RESID 9 (L): CB 43.963 43.963 45.286 -1.323 RESID 9 (L): H 9.248 9.248 8.753 0.495 RESID 10 (Y): N 113.330 113.330 118.540 -5.210 RESID 10 (Y): HA 5.514 5.514 5.423 0.091 RESID 10 (Y): C 167.898 167.898 172.616 -4.718 RESID 10 (Y): CA 52.875 52.875 55.121 -2.246 RESID 10 (Y): CB 38.436 38.436 40.889 -2.454 RESID 10 (Y): H 7.306 7.306 8.520 -1.214 RESID 11 (Y): N 121.297 121.297 122.407 -1.110 RESID 11 (Y): HA 4.762 4.762 4.979 -0.217 RESID 11 (Y): C 169.698 169.698 174.380 -4.682 RESID 11 (Y): CA 54.047 54.047 54.519 -0.472 RESID 11 (Y): CB 40.538 40.538 39.826 0.712 RESID 11 (Y): H 7.891 7.891 7.821 0.070 RESID 12 (S): N 117.763 117.763 124.435 -6.672 RESID 12 (S): HA 4.679 4.679 4.183 0.496 RESID 12 (S): C 170.075 170.075 173.988 -3.913 RESID 12 (S): CA 53.619 53.619 57.513 -3.894 RESID 12 (S): CB 62.847 62.847 62.882 -0.035 RESID 12 (S): H 7.557 7.557 8.436 -0.879 RESID 13 (W): N 135.232 135.232 129.051 6.181 RESID 13 (W): HA 4.636 4.636 3.445 1.191 RESID 13 (W): C 175.708 175.708 175.412 0.296 RESID 13 (W): CA 58.116 58.116 60.134 -2.018 RESID 13 (W): CB 27.635 27.635 29.238 -1.603 RESID 13 (W): H 9.755 9.755 7.572 2.183 RESID 14 (S): N 113.789 113.789 109.104 4.685 RESID 14 (S): HA 4.223 4.223 4.316 -0.093 RESID 14 (S): C 172.747 172.747 174.112 -1.365 RESID 14 (S): CA 53.828 53.828 58.000 -4.172 RESID 14 (S): CB 60.037 60.037 63.548 -3.511 RESID 14 (S): H 10.026 10.026 8.168 1.859 RESID 15 (G): N 110.489 110.489 108.466 2.023 RESID 15 (G): CA 44.659 44.659 45.621 -0.962 RESID 15 (G): H 7.391 7.391 8.326 -0.935 RESID 16 (E): N 129.005 129.005 120.803 8.202 RESID 16 (E): HA 4.063 4.063 4.197 -0.134 RESID 16 (E): CA 56.761 56.761 58.978 -2.217 RESID 16 (E): CB 26.412 26.412 29.688 -3.276 RESID 16 (E): H 11.550 11.550 8.566 2.984 RESID 17 (T): N 123.016 123.016 114.409 8.607 RESID 17 (T): HA 4.035 4.035 4.061 -0.026 RESID 17 (T): C 173.360 173.360 176.187 -2.827 RESID 17 (T): CA 64.303 64.303 65.688 -1.385 RESID 17 (T): CB 63.999 63.999 68.378 -4.379 RESID 17 (T): H 11.293 11.293 8.562 2.731 RESID 18 (K): N 120.156 120.156 121.094 -0.938 RESID 18 (K): HA 2.856 2.856 4.310 -1.454 RESID 18 (K): C 173.901 173.901 178.181 -4.280 RESID 18 (K): CA 56.834 56.834 58.658 -1.824 RESID 18 (K): CB 29.481 29.481 31.778 -2.297 RESID 18 (K): H 6.940 6.940 8.254 -1.314 RESID 19 (K): N 117.237 117.237 119.687 -2.450 RESID 19 (K): HA 3.923 3.923 4.085 -0.162 RESID 19 (K): CA 56.324 56.324 59.021 -2.697 RESID 19 (K): CB 29.361 29.361 32.236 -2.875 RESID 19 (K): H 7.212 7.212 7.938 -0.726 RESID 20 (M): N 119.268 119.268 117.880 1.388 RESID 20 (M): HA 4.413 4.413 4.350 0.063 RESID 20 (M): C 173.625 173.625 174.592 -0.967 RESID 20 (M): CA 52.261 52.261 54.298 -2.037 RESID 20 (M): CB 26.680 26.680 30.357 -3.677 RESID 20 (M): H 7.600 7.600 8.112 -0.512 RESID 21 (A): N 123.669 123.669 122.572 1.097 RESID 21 (A): HA 3.482 3.482 4.368 -0.886 RESID 21 (A): C 176.628 176.628 178.481 -1.853 RESID 21 (A): CA 52.374 52.374 53.002 -0.628 RESID 21 (A): CB 16.495 16.495 19.583 -3.088 RESID 21 (A): H 8.738 8.738 8.141 0.597 RESID 22 (E): N 117.242 117.242 120.616 -3.374 RESID 22 (E): HA 3.673 3.673 3.761 -0.088 RESID 22 (E): C 176.698 176.698 178.745 -2.047 RESID 22 (E): CA 56.540 56.540 59.389 -2.849 RESID 22 (E): CB 26.434 26.434 29.569 -3.135 RESID 22 (E): H 7.959 7.959 7.815 0.144 RESID 23 (K): N 123.302 123.302 119.619 3.683 RESID 23 (K): HA 3.821 3.821 3.950 -0.129 RESID 23 (K): C 177.389 177.389 178.872 -1.483 RESID 23 (K): CA 56.922 56.922 59.809 -2.887 RESID 23 (K): CB 29.514 29.514 32.232 -2.718 RESID 23 (K): H 7.703 7.703 7.583 0.120 RESID 24 (I): N 122.208 122.208 117.266 4.942 RESID 24 (I): HA 3.283 3.283 3.678 -0.395 RESID 24 (I): C 174.934 174.934 177.403 -2.469 RESID 24 (I): CA 63.292 63.292 64.223 -0.931 RESID 24 (I): CB 34.738 34.738 37.641 -2.903 RESID 24 (I): H 8.535 8.535 7.893 0.642 RESID 25 (N): N 118.640 118.640 116.102 2.538 RESID 25 (N): HA 4.227 4.227 4.468 -0.241 RESID 25 (N): C 173.530 173.530 175.986 -2.456 RESID 25 (N): CA 52.211 52.211 54.869 -2.658 RESID 25 (N): CB 38.104 38.104 38.611 -0.507 RESID 25 (N): H 8.317 8.317 8.189 0.128 RESID 26 (S): N 111.990 111.990 115.571 -3.581 RESID 26 (S): HA 4.153 4.153 4.504 -0.351 RESID 26 (S): C 172.110 172.110 175.062 -2.952 RESID 26 (S): CA 57.905 57.905 59.876 -1.971 RESID 26 (S): CB 60.655 60.655 64.506 -3.851 RESID 26 (S): H 7.369 7.369 7.786 -0.417 RESID 27 (E): N 120.201 120.201 119.953 0.248 RESID 27 (E): HA 4.101 4.101 4.280 -0.179 RESID 27 (E): C 173.673 173.673 177.728 -4.055 RESID 27 (E): CA 54.235 54.235 57.281 -3.046 RESID 27 (E): CB 26.601 26.601 30.101 -3.500 RESID 27 (E): H 7.451 7.451 7.983 -0.532 RESID 28 (I): N 118.762 118.762 120.515 -1.753 RESID 28 (I): HA 4.199 4.199 4.071 0.128 RESID 28 (I): C 172.487 172.487 177.136 -4.649 RESID 28 (I): CA 57.732 57.732 61.193 -3.461 RESID 28 (I): CB 35.738 35.738 38.551 -2.813 RESID 28 (I): H 7.255 7.255 7.804 -0.549 RESID 29 (K): N 130.563 130.563 122.483 8.080 RESID 29 (K): HA 4.002 4.002 4.118 -0.116 RESID 29 (K): C 174.386 174.386 177.189 -2.803 RESID 29 (K): CA 55.535 55.535 56.517 -0.981 RESID 29 (K): CB 29.586 29.586 32.927 -3.341 RESID 29 (K): H 8.564 8.564 8.797 -0.233 RESID 30 (D): N 119.357 119.357 120.276 -0.919 RESID 30 (D): HA 4.402 4.402 4.583 -0.181 RESID 30 (D): C 172.570 172.570 175.568 -2.998 RESID 30 (D): CA 53.436 53.436 54.526 -1.090 RESID 30 (D): CB 36.744 36.744 39.394 -2.650 RESID 30 (D): H 8.920 8.920 8.685 0.235 RESID 31 (S): N 114.019 114.019 116.380 -2.361 RESID 31 (S): HA 4.782 4.782 4.629 0.153 RESID 31 (S): C 171.150 171.150 174.032 -2.882 RESID 31 (S): CA 55.551 55.551 57.703 -2.152 RESID 31 (S): CB 62.259 62.259 65.372 -3.113 RESID 31 (S): H 8.006 8.006 8.165 -0.159 RESID 32 (E): N 121.455 121.455 118.892 2.563 RESID 32 (E): HA 4.740 4.740 4.644 0.096 RESID 32 (E): C 171.185 171.185 174.183 -2.998 RESID 32 (E): CA 52.081 52.081 55.099 -3.018 RESID 32 (E): CB 30.827 30.827 33.338 -2.511 RESID 32 (E): H 8.145 8.145 8.771 -0.626 RESID 33 (L): N 126.176 126.176 124.118 2.058 RESID 33 (L): HA 5.306 5.306 4.842 0.464 RESID 33 (L): C 173.365 173.365 175.405 -2.040 RESID 33 (L): CA 51.440 51.440 54.319 -2.879 RESID 33 (L): CB 43.635 43.635 43.667 -0.032 RESID 33 (L): H 8.589 8.589 8.547 0.042 RESID 34 (K): N 127.200 127.200 125.685 1.515 RESID 34 (K): HA 4.596 4.596 4.669 -0.073 RESID 34 (K): C 169.622 169.622 175.156 -5.534 RESID 34 (K): CA 52.329 52.329 55.476 -3.147 RESID 34 (K): CB 34.200 34.200 34.404 -0.203 RESID 34 (K): H 9.380 9.380 8.962 0.418 RESID 35 (E): N 122.324 122.324 119.712 2.612 RESID 35 (E): HA 3.333 3.333 5.325 -1.992 RESID 35 (E): C 172.734 172.734 175.435 -2.701 RESID 35 (E): CA 52.612 52.612 55.050 -2.438 RESID 35 (E): CB 29.319 29.319 32.858 -3.539 RESID 35 (E): H 8.094 8.094 8.405 -0.311 RESID 36 (V): N 126.781 126.781 116.838 9.943 RESID 36 (V): HA 3.839 3.839 4.449 -0.610 RESID 36 (V): C 171.482 171.482 174.451 -2.969 RESID 36 (V): CA 59.405 59.405 60.693 -1.288 RESID 36 (V): CB 29.348 29.348 35.908 -6.560 RESID 36 (V): H 8.660 8.660 8.663 -0.003 RESID 37 (K): N 126.065 126.065 122.236 3.829 RESID 37 (K): HA 4.965 4.965 4.489 0.476 RESID 37 (K): C 173.187 173.187 173.881 -0.694 RESID 37 (K): CA 52.280 52.280 54.946 -2.666 RESID 37 (K): CB 32.921 32.921 35.992 -3.071 RESID 37 (K): H 7.809 7.809 8.152 -0.343 RESID 38 (V): N 111.020 111.020 114.492 -3.472 RESID 38 (V): HA 4.824 4.824 4.782 0.042 RESID 38 (V): C 173.604 173.604 176.127 -2.523 RESID 38 (V): CA 56.383 56.383 60.309 -3.926 RESID 38 (V): CB 32.376 32.376 33.218 -0.842 RESID 38 (V): H 8.305 8.305 7.971 0.334 RESID 39 (S): N 117.887 117.887 116.443 1.444 RESID 39 (S): HA 4.183 4.183 4.397 -0.214 RESID 39 (S): C 173.538 173.538 174.782 -1.244 RESID 39 (S): CA 56.279 56.279 58.827 -2.548 RESID 39 (S): CB 60.537 60.537 63.975 -3.438 RESID 39 (S): H 8.847 8.847 8.401 0.446 RESID 40 (E): N 126.316 126.316 120.853 5.463 RESID 40 (E): HA 4.154 4.154 4.198 -0.044 RESID 40 (E): C 174.586 174.586 177.829 -3.243 RESID 40 (E): CA 55.812 55.812 57.382 -1.570 RESID 40 (E): CB 26.720 26.720 30.149 -3.429 RESID 40 (E): H 9.049 9.049 8.609 0.440 RESID 41 (G): N 112.494 112.494 109.859 2.635 RESID 41 (G): C 171.994 171.994 175.231 -3.237 RESID 41 (G): CA 42.462 42.462 46.458 -3.996 RESID 41 (G): H 8.780 8.780 8.857 -0.077 RESID 42 (T): N 118.631 118.631 114.282 4.349 RESID 42 (T): HA 3.582 3.582 3.945 -0.363 RESID 42 (T): C 171.225 171.225 173.648 -2.423 RESID 42 (T): CA 64.104 64.104 64.337 -0.233 RESID 42 (T): CB 65.914 65.914 69.035 -3.121 RESID 42 (T): H 7.737 7.737 8.135 -0.398 RESID 43 (F): N 116.279 116.279 117.290 -1.011 RESID 43 (F): HA 5.020 5.020 4.850 0.170 RESID 43 (F): C 170.141 170.141 173.964 -3.823 RESID 43 (F): CA 52.472 52.472 56.906 -4.434 RESID 43 (F): CB 37.385 37.385 41.279 -3.894 RESID 43 (F): H 8.114 8.114 7.541 0.573 RESID 44 (D): N 121.513 121.513 118.994 2.519 RESID 44 (D): HA 4.851 4.851 4.961 -0.110 RESID 44 (D): CA 50.212 50.212 53.538 -3.326 RESID 44 (D): CB 44.385 44.385 44.220 0.165 RESID 44 (D): H 7.774 7.774 8.724 -0.950 RESID 45 (A): N 125.663 125.663 120.208 5.455 RESID 45 (A): HA 4.211 4.211 4.877 -0.666 RESID 45 (A): C 175.139 175.139 176.852 -1.713 RESID 45 (A): CA 51.436 51.436 52.077 -0.641 RESID 45 (A): CB 16.232 16.232 20.535 -4.303 RESID 45 (A): H 8.324 8.324 8.488 -0.164 RESID 46 (D): N 119.288 119.288 120.071 -0.783 RESID 46 (D): HA 4.825 4.825 4.548 0.277 RESID 46 (D): C 175.013 175.013 177.185 -2.172 RESID 46 (D): CA 51.161 51.161 54.669 -3.508 RESID 46 (D): CB 41.233 41.233 41.521 -0.288 RESID 46 (D): H 9.618 9.618 7.837 1.781 RESID 47 (M): N 127.347 127.347 122.604 4.743 RESID 47 (M): HA 3.456 3.456 4.075 -0.619 RESID 47 (M): C 173.605 173.605 177.174 -3.569 RESID 47 (M): CA 56.699 56.699 59.599 -2.900 RESID 47 (M): CB 29.930 29.930 32.944 -3.014 RESID 47 (M): H 9.178 9.178 8.288 0.890 RESID 48 (Y): N 121.040 121.040 115.007 6.033 RESID 48 (Y): HA 3.872 3.872 4.236 -0.364 RESID 48 (Y): CA 58.712 58.712 60.076 -1.364 RESID 48 (Y): CB 33.638 33.638 36.748 -3.110 RESID 48 (Y): H 7.881 7.881 8.189 -0.308 RESID 49 (K): N 121.754 121.754 120.253 1.501 RESID 49 (K): HA 4.105 4.105 4.064 0.041 RESID 49 (K): CA 56.385 56.385 59.143 -2.758 RESID 49 (K): CB 29.164 29.164 32.040 -2.876 RESID 49 (K): H 8.365 8.365 7.444 0.921 RESID 50 (T): N 117.557 117.557 111.910 5.647 RESID 50 (T): HA 3.586 3.586 4.211 -0.625 RESID 50 (T): CA 65.634 65.634 65.455 0.179 RESID 50 (T): CB 65.904 65.904 67.759 -1.855 RESID 50 (T): H 8.007 8.007 7.998 0.009 RESID 51 (S): N 115.110 115.110 116.948 -1.838 RESID 51 (S): HA 3.974 3.974 4.265 -0.291 RESID 51 (S): CA 59.042 59.042 61.226 -2.184 RESID 51 (S): CB 59.835 59.835 62.854 -3.019 RESID 51 (S): H 7.606 7.606 8.463 -0.857 RESID 52 (D): N 119.713 119.713 121.017 -1.304 RESID 52 (D): HA 4.308 4.308 4.695 -0.387 RESID 52 (D): CA 54.526 54.526 56.123 -1.597 RESID 52 (D): CB 37.688 37.688 42.266 -4.578 RESID 52 (D): H 7.552 7.552 7.483 0.069 RESID 53 (I): N 121.982 121.982 120.802 1.180 RESID 53 (I): HA 3.722 3.722 3.665 0.057 RESID 53 (I): C 175.325 175.325 178.094 -2.769 RESID 53 (I): CA 62.544 62.544 66.073 -3.529 RESID 53 (I): CB 36.699 36.699 38.278 -1.579 RESID 53 (I): H 7.815 7.815 8.133 -0.318 RESID 54 (A): N 121.552 121.552 121.399 0.153 RESID 54 (A): HA 4.317 4.317 4.213 0.104 RESID 54 (A): C 177.475 177.475 179.302 -1.827 RESID 54 (A): CA 52.022 52.022 55.236 -3.214 RESID 54 (A): CB 15.984 15.984 18.532 -2.548 RESID 54 (A): H 8.332 8.332 7.577 0.755 RESID 55 (L): N 117.176 117.176 119.753 -2.577 RESID 55 (L): HA 3.934 3.934 3.820 0.114 RESID 55 (L): C 176.532 176.532 178.481 -1.949 RESID 55 (L): CA 55.331 55.331 57.913 -2.583 RESID 55 (L): CB 38.428 38.428 40.964 -2.536 RESID 55 (L): H 8.195 8.195 8.038 0.157 RESID 56 (D): N 120.056 120.056 118.618 1.438 RESID 56 (D): HA 4.467 4.467 4.305 0.162 RESID 56 (D): C 176.585 176.585 178.768 -2.183 RESID 56 (D): CA 54.550 54.550 57.755 -3.205 RESID 56 (D): CB 38.305 38.305 40.564 -2.259 RESID 56 (D): H 7.806 7.806 8.113 -0.307 RESID 57 (Q): N 120.020 120.020 118.378 1.642 RESID 57 (Q): HA 4.123 4.123 4.134 -0.011 RESID 57 (Q): C 175.689 175.689 178.908 -3.219 RESID 57 (Q): CA 54.405 54.405 58.634 -4.229 RESID 57 (Q): CB 23.769 23.769 28.809 -5.040 RESID 57 (Q): H 7.661 7.661 7.532 0.129 RESID 58 (I): N 120.644 120.644 121.866 -1.222 RESID 58 (I): HA 3.576 3.576 3.042 0.534 RESID 58 (I): C 176.237 176.237 177.796 -1.559 RESID 58 (I): CA 62.506 62.506 64.444 -1.938 RESID 58 (I): CB 36.029 36.029 37.648 -1.619 RESID 58 (I): H 8.228 8.228 8.452 -0.224 RESID 59 (Q): N 115.498 115.498 116.574 -1.076 RESID 59 (Q): HA 4.142 4.142 4.093 0.049 RESID 59 (Q): C 173.781 173.781 176.999 -3.218 RESID 59 (Q): CA 53.982 53.982 56.895 -2.913 RESID 59 (Q): CB 26.611 26.611 29.154 -2.543 RESID 59 (Q): H 8.331 8.331 8.113 0.218 RESID 60 (G): N 106.623 106.623 106.519 0.104 RESID 60 (G): C 172.068 172.068 175.162 -3.094 RESID 60 (G): CA 42.873 42.873 45.621 -2.748 RESID 60 (G): H 7.611 7.611 7.796 -0.185 RESID 61 (N): N 117.691 117.691 117.704 -0.013 RESID 61 (N): HA 4.544 4.544 4.674 -0.130 RESID 61 (N): C 171.946 171.946 175.808 -3.862 RESID 61 (N): CA 51.569 51.569 54.123 -2.554 RESID 61 (N): CB 36.360 36.360 38.960 -2.600 RESID 61 (N): H 8.151 8.151 8.083 0.068 RESID 62 (K): N 118.289 118.289 119.150 -0.861 RESID 62 (K): HA 4.328 4.328 4.727 -0.399 RESID 62 (K): C 171.773 171.773 175.383 -3.610 RESID 62 (K): CA 51.296 51.296 54.304 -3.008 RESID 62 (K): CB 34.683 34.683 34.678 0.005 RESID 62 (K): H 7.242 7.242 7.736 -0.494 RESID 63 (D): N 119.888 119.888 118.941 0.947 RESID 63 (D): HA 4.416 4.416 4.342 0.074 RESID 63 (D): C 174.476 174.476 175.231 -0.755 RESID 63 (D): CA 51.461 51.461 54.392 -2.930 RESID 63 (D): CB 38.515 38.515 41.825 -3.310 RESID 63 (D): H 8.230 8.230 8.413 -0.183 RESID 64 (F): N 119.789 119.789 113.798 5.991 RESID 64 (F): HA 3.816 3.816 4.981 -1.165 RESID 64 (F): CA 56.250 56.250 54.404 1.846 RESID 64 (F): CB 35.034 35.034 38.376 -3.342 RESID 64 (F): H 8.428 8.428 7.662 0.766 RESID 65 (P): HA 4.313 4.313 4.690 -0.377 RESID 65 (P): C 173.975 173.975 175.523 -1.548 RESID 65 (P): CA 60.056 60.056 62.482 -2.426 RESID 65 (P): CB 29.520 29.520 32.674 -3.154 RESID 66 (E): N 121.326 121.326 117.966 3.360 RESID 66 (E): HA 4.233 4.233 4.621 -0.388 RESID 66 (E): C 173.978 173.978 174.836 -0.858 RESID 66 (E): CA 53.531 53.531 55.026 -1.495 RESID 66 (E): CB 27.700 27.700 31.663 -3.963 RESID 66 (E): H 8.225 8.225 8.520 -0.295 RESID 67 (I): N 113.897 113.897 116.290 -2.393 RESID 67 (I): HA 5.169 5.169 4.778 0.391 RESID 67 (I): C 172.791 172.791 175.342 -2.551 RESID 67 (I): CA 56.275 56.275 58.822 -2.547 RESID 67 (I): CB 39.016 39.016 42.084 -3.068 RESID 67 (I): H 8.366 8.366 8.125 0.241 RESID 68 (Q): N 121.654 121.654 122.983 -1.329 RESID 68 (Q): HA 4.519 4.519 4.675 -0.156 RESID 68 (Q): C 171.562 171.562 174.026 -2.464 RESID 68 (Q): CA 52.313 52.313 54.662 -2.349 RESID 68 (Q): CB 26.785 26.785 27.370 -0.585 RESID 68 (Q): H 8.763 8.763 8.679 0.084 RESID 69 (L): N 125.289 125.289 121.449 3.840 RESID 69 (L): HA 4.519 4.519 4.696 -0.177 RESID 69 (L): C 172.567 172.567 175.608 -3.041 RESID 69 (L): CA 51.797 51.797 54.667 -2.870 RESID 69 (L): CB 42.742 42.742 44.038 -1.296 RESID 69 (L): H 7.996 7.996 7.401 0.595 RESID 70 (D): N 123.170 123.170 123.276 -0.106 RESID 70 (D): HA 4.406 4.406 4.759 -0.353 RESID 70 (D): C 171.978 171.978 175.578 -3.600 RESID 70 (D): CA 51.682 51.682 53.678 -1.996 RESID 70 (D): CB 38.729 38.729 42.995 -4.266 RESID 70 (D): H 8.278 8.278 8.371 -0.093 RESID 71 (N): N 117.524 117.524 118.533 -1.009 RESID 71 (N): HA 4.327 4.327 4.798 -0.471 RESID 71 (N): C 171.825 171.825 174.434 -2.609 RESID 71 (N): CA 51.657 51.657 53.125 -1.468 RESID 71 (N): CB 35.230 35.230 38.910 -3.679 RESID 71 (N): H 8.372 8.372 8.425 -0.053 RESID 72 (I): N 124.515 124.515 122.818 1.697 RESID 72 (I): HA 3.929 3.929 4.156 -0.227 RESID 72 (I): C 171.607 171.607 173.914 -2.307 RESID 72 (I): CA 57.289 57.289 60.114 -2.825 RESID 72 (I): CB 38.760 38.760 41.924 -3.164 RESID 72 (I): H 7.653 7.653 8.131 -0.478 RESID 73 (D): N 125.182 125.182 126.536 -1.354 RESID 73 (D): HA 4.628 4.628 4.566 0.062 RESID 73 (D): C 173.980 173.980 176.049 -2.069 RESID 73 (D): CA 49.214 49.214 54.368 -5.154 RESID 73 (D): CB 36.902 36.902 41.255 -4.353 RESID 73 (D): H 8.382 8.382 8.521 -0.139 RESID 74 (Y): N 123.092 123.092 122.411 0.681 RESID 74 (Y): HA 3.865 3.865 4.686 -0.821 RESID 74 (Y): C 173.582 173.582 176.844 -3.262 RESID 74 (Y): CA 59.486 59.486 57.980 1.506 RESID 74 (Y): CB 34.808 34.808 38.284 -3.476 RESID 74 (Y): H 7.348 7.348 8.251 -0.903 RESID 75 (N): N 109.447 109.447 117.736 -8.289 RESID 75 (N): HA 4.925 4.925 4.723 0.202 RESID 75 (N): C 172.570 172.570 175.455 -2.885 RESID 75 (N): CA 52.618 52.618 54.675 -2.057 RESID 75 (N): CB 35.534 35.534 38.190 -2.656 RESID 75 (N): H 8.040 8.040 8.638 -0.598 RESID 76 (N): N 117.411 117.411 116.891 0.520 RESID 76 (N): HA 4.454 4.454 4.746 -0.292 RESID 76 (N): C 171.155 171.155 174.133 -2.978 RESID 76 (N): CA 50.934 50.934 53.613 -2.679 RESID 76 (N): CB 35.658 35.658 39.694 -4.036 RESID 76 (N): H 7.750 7.750 8.385 -0.635 RESID 77 (Y): N 116.878 116.878 119.803 -2.925 RESID 77 (Y): HA 4.354 4.354 4.742 -0.388 RESID 77 (Y): C 172.224 172.224 175.007 -2.783 RESID 77 (Y): CA 55.240 55.240 57.551 -2.311 RESID 77 (Y): CB 37.113 37.113 40.114 -3.001 RESID 77 (Y): H 7.789 7.789 7.738 0.051 RESID 78 (D): N 121.352 121.352 125.515 -4.163 RESID 78 (D): HA 4.797 4.797 4.568 0.229 RESID 78 (D): C 172.623 172.623 175.310 -2.687 RESID 78 (D): CA 53.190 53.190 56.798 -3.608 RESID 78 (D): CB 41.035 41.035 41.552 -0.517 RESID 78 (D): H 9.036 9.036 9.056 -0.020 RESID 79 (L): N 123.073 123.073 116.203 6.870 RESID 79 (L): HA 5.108 5.108 5.401 -0.293 RESID 79 (L): C 170.730 170.730 174.682 -3.952 RESID 79 (L): CA 51.257 51.257 53.775 -2.518 RESID 79 (L): CB 42.284 42.284 46.223 -3.939 RESID 79 (L): H 7.877 7.877 7.438 0.439 RESID 80 (I): N 126.348 126.348 121.281 5.067 RESID 80 (I): HA 5.069 5.069 4.921 0.148 RESID 80 (I): C 171.584 171.584 174.086 -2.502 RESID 80 (I): CA 57.415 57.415 59.820 -2.405 RESID 80 (I): CB 37.998 37.998 41.554 -3.556 RESID 80 (I): H 8.704 8.704 8.273 0.431 RESID 81 (L): N 126.303 126.303 125.848 0.455 RESID 81 (L): HA 5.123 5.123 5.087 0.036 RESID 81 (L): C 172.779 172.779 175.358 -2.579 RESID 81 (L): CA 49.509 49.509 53.745 -4.236 RESID 81 (L): CB 41.715 41.715 46.063 -4.348 RESID 81 (L): H 9.202 9.202 8.826 0.376 RESID 82 (I): N 120.931 120.931 121.344 -0.413 RESID 82 (I): HA 4.847 4.847 5.122 -0.275 RESID 82 (I): C 172.796 172.796 175.416 -2.620 RESID 82 (I): CA 56.881 56.881 60.142 -3.261 RESID 82 (I): CB 37.797 37.797 41.443 -3.646 RESID 82 (I): H 8.846 8.846 8.060 0.786 RESID 83 (G): N 120.905 120.905 114.346 6.559 RESID 83 (G): CA 40.557 40.557 43.648 -3.091 RESID 83 (G): H 9.558 9.558 9.184 0.374 RESID 84 (S): N 116.601 116.601 115.300 1.301 RESID 84 (S): HA 5.476 5.476 4.820 0.656 RESID 84 (S): CA 51.324 51.324 55.953 -4.629 RESID 84 (S): CB 64.271 64.271 64.384 -0.113 RESID 84 (S): H 7.533 7.533 7.518 0.015 RESID 85 (P): HA 5.163 5.163 4.378 0.785 RESID 85 (P): C 175.590 175.590 176.911 -1.321 RESID 85 (P): CA 58.883 58.883 62.241 -3.358 RESID 85 (P): CB 30.474 30.474 32.058 -1.584 RESID 86 (V): N 116.295 116.295 116.762 -0.467 RESID 86 (V): HA 3.821 3.821 4.151 -0.330 RESID 86 (V): C 172.692 172.692 174.663 -1.971 RESID 86 (V): CA 59.812 59.812 61.014 -1.202 RESID 86 (V): CB 30.083 30.083 33.091 -3.008 RESID 86 (V): H 7.246 7.246 7.824 -0.578 RESID 87 (W): N 131.042 131.042 120.802 10.240 RESID 87 (W): HA 4.311 4.311 4.689 -0.378 RESID 87 (W): C 173.323 173.323 175.889 -2.566 RESID 87 (W): CA 50.887 50.887 55.391 -4.504 RESID 87 (W): CB 27.310 27.310 31.323 -4.013 RESID 87 (W): H 9.555 9.555 7.727 1.828 RESID 88 (S): N 122.660 122.660 115.119 7.541 RESID 88 (S): HA 4.582 4.582 4.094 0.488 RESID 88 (S): C 172.096 172.096 174.740 -2.644 RESID 88 (S): CA 55.391 55.391 59.801 -4.410 RESID 88 (S): CB 57.813 57.813 63.285 -5.471 RESID 88 (S): H 10.257 10.257 8.342 1.915 RESID 89 (G): N 128.381 128.381 104.763 23.618 RESID 89 (G): CA 42.629 42.629 45.044 -2.415 RESID 89 (G): H 6.372 6.372 7.561 -1.189 RESID 90 (Y): N 120.345 120.345 115.557 4.788 RESID 90 (Y): HA 4.189 4.189 4.970 -0.781 RESID 90 (Y): CA 53.549 53.549 53.786 -0.237 RESID 90 (Y): CB 37.195 37.195 38.216 -1.021 RESID 90 (Y): H 8.113 8.113 6.940 1.173 RESID 91 (P): HA 4.834 4.834 4.600 0.234 RESID 91 (P): C 170.911 170.911 177.279 -6.368 RESID 91 (P): CA 58.835 58.835 62.596 -3.761 RESID 91 (P): CB 26.070 26.070 32.828 -6.758 RESID 92 (A): N 120.629 120.629 124.612 -3.983 RESID 92 (A): HA 3.619 3.619 3.928 -0.309 RESID 92 (A): C 176.782 176.782 176.247 0.535 RESID 92 (A): CA 49.417 49.417 50.524 -1.107 RESID 92 (A): CB 15.516 15.516 16.511 -0.995 RESID 92 (A): H 7.554 7.554 8.573 -1.019 RESID 93 (T): N 112.558 112.558 110.647 1.911 RESID 93 (T): CB 64.173 64.173 67.422 -3.249 RESID 93 (T): H 6.730 6.730 7.788 -1.058 RESID 94 (P): HA 3.859 3.859 4.465 -0.606 RESID 94 (P): C 173.309 173.309 177.533 -4.224 RESID 94 (P): CA 63.063 63.063 64.744 -1.681 RESID 94 (P): CB 29.279 29.279 32.031 -2.752 RESID 95 (I): N 111.014 111.014 117.746 -6.732 RESID 95 (I): HA 3.605 3.605 4.181 -0.576 RESID 95 (I): C 174.302 174.302 177.430 -3.128 RESID 95 (I): CA 57.181 57.181 60.291 -3.110 RESID 95 (I): CB 31.783 31.783 36.083 -4.300 RESID 95 (I): H 7.995 7.995 8.121 -0.126 RESID 96 (K): N 123.208 123.208 121.515 1.693 RESID 96 (K): HA 3.092 3.092 4.080 -0.988 RESID 96 (K): C 174.451 174.451 178.247 -3.796 RESID 96 (K): CA 57.041 57.041 59.256 -2.215 RESID 96 (K): CB 28.747 28.747 31.908 -3.161 RESID 96 (K): H 6.928 6.928 7.526 -0.598 RESID 97 (T): N 113.320 113.320 114.945 -1.625 RESID 97 (T): HA 3.436 3.436 3.778 -0.342 RESID 97 (T): C 173.221 173.221 175.852 -2.631 RESID 97 (T): CA 62.710 62.710 65.849 -3.139 RESID 97 (T): CB 65.562 65.562 68.611 -3.049 RESID 97 (T): H 6.325 6.325 7.540 -1.215 RESID 98 (L): N 120.963 120.963 122.491 -1.528 RESID 98 (L): HA 3.625 3.625 4.109 -0.484 RESID 98 (L): C 174.713 174.713 178.304 -3.591 RESID 98 (L): CA 55.514 55.514 57.476 -1.962 RESID 98 (L): CB 39.728 39.728 41.644 -1.916 RESID 98 (L): H 7.536 7.536 7.691 -0.155 RESID 99 (L): N 118.859 118.859 118.210 0.649 RESID 99 (L): HA 3.672 3.672 3.921 -0.249 RESID 99 (L): C 177.458 177.458 178.863 -1.405 RESID 99 (L): CA 55.145 55.145 58.351 -3.206 RESID 99 (L): CB 38.857 38.857 40.866 -2.009 RESID 99 (L): H 8.179 8.179 8.018 0.161 RESID 100 (D): N 118.703 118.703 118.056 0.647 RESID 100 (D): HA 4.221 4.221 4.360 -0.139 RESID 100 (D): C 176.472 176.472 178.259 -1.787 RESID 100 (D): CA 54.307 54.307 57.340 -3.033 RESID 100 (D): CB 37.358 37.358 40.779 -3.421 RESID 100 (D): H 7.867 7.867 7.950 -0.083 RESID 101 (Q): N 117.829 117.829 116.221 1.608 RESID 101 (Q): HA 4.200 4.200 4.321 -0.121 RESID 101 (Q): C 174.508 174.508 176.528 -2.020 RESID 101 (Q): CA 54.688 54.688 56.660 -1.972 RESID 101 (Q): CB 25.597 25.597 29.441 -3.844 RESID 101 (Q): H 7.597 7.597 7.710 -0.113 RESID 102 (M): N 118.406 118.406 110.545 7.861 RESID 102 (M): HA 3.864 3.864 5.061 -1.196 RESID 102 (M): C 172.820 172.820 176.107 -3.287 RESID 102 (M): CA 53.298 53.298 54.676 -1.379 RESID 102 (M): CB 31.207 31.207 34.065 -2.858 RESID 102 (M): H 7.434 7.434 7.804 -0.370 RESID 103 (K): N 115.889 115.889 123.548 -7.659 RESID 103 (K): HA 3.919 3.919 4.067 -0.148 RESID 103 (K): C 173.938 173.938 177.131 -3.193 RESID 103 (K): CA 56.437 56.437 58.840 -2.404 RESID 103 (K): CB 29.263 29.263 32.096 -2.833 RESID 103 (K): H 6.881 6.881 7.890 -1.009 RESID 104 (N): N 114.951 114.951 114.973 -0.022 RESID 104 (N): HA 4.731 4.731 4.703 0.028 RESID 104 (N): C 172.617 172.617 175.129 -2.512 RESID 104 (N): CA 50.266 50.266 53.117 -2.851 RESID 104 (N): CB 35.783 35.783 38.322 -2.539 RESID 104 (N): H 8.493 8.493 8.382 0.111 RESID 105 (Y): N 122.680 122.680 122.495 0.185 RESID 105 (Y): HA 4.562 4.562 4.363 0.199 RESID 105 (Y): CA 55.433 55.433 59.444 -4.011 RESID 105 (Y): CB 35.832 35.832 39.177 -3.345 RESID 105 (Y): H 8.217 8.217 7.628 0.589 RESID 106 (R): N 128.872 128.872 122.154 6.718 RESID 106 (R): HA 4.265 4.265 4.316 -0.051 RESID 106 (R): CA 52.982 52.982 53.881 -0.899 RESID 106 (R): CB 28.130 28.130 34.076 -5.946 RESID 106 (R): H 8.801 8.801 7.553 1.248 RESID 107 (G): CA 42.401 42.401 44.519 -2.118 RESID 108 (E): N 117.000 117.000 120.673 -3.673 RESID 108 (E): HA 4.626 4.626 4.963 -0.337 RESID 108 (E): C 174.125 174.125 175.167 -1.042 RESID 108 (E): CA 53.788 53.788 55.002 -1.214 RESID 108 (E): CB 30.440 30.440 34.604 -4.164 RESID 108 (E): H 7.514 7.514 8.410 -0.896 RESID 109 (V): N 123.398 123.398 118.763 4.635 RESID 109 (V): HA 5.337 5.337 5.205 0.132 RESID 109 (V): C 170.606 170.606 173.777 -3.171 RESID 109 (V): CA 57.280 57.280 59.943 -2.663 RESID 109 (V): CB 32.657 32.657 36.407 -3.750 RESID 109 (V): H 8.942 8.942 8.169 0.773 RESID 110 (A): N 127.905 127.905 125.232 2.673 RESID 110 (A): HA 4.627 4.627 5.057 -0.430 RESID 110 (A): C 173.195 173.195 175.435 -2.240 RESID 110 (A): CA 47.346 47.346 49.225 -1.879 RESID 110 (A): CB 18.325 18.325 21.527 -3.203 RESID 110 (A): H 8.776 8.776 8.580 0.196 RESID 111 (S): N 110.523 110.523 114.781 -4.258 RESID 111 (S): HA 5.562 5.562 4.843 0.719 RESID 111 (S): C 170.719 170.719 172.973 -2.254 RESID 111 (S): CA 51.314 51.314 56.952 -5.638 RESID 111 (S): CB 61.907 61.907 64.657 -2.750 RESID 111 (S): H 7.480 7.480 8.245 -0.765 RESID 112 (F): N 125.567 125.567 125.082 0.485 RESID 112 (F): HA 6.356 6.356 6.123 0.233 RESID 112 (F): C 169.536 169.536 173.260 -3.724 RESID 112 (F): CA 50.371 50.371 55.862 -5.491 RESID 112 (F): CB 39.788 39.788 43.595 -3.807 RESID 112 (F): H 7.848 7.848 8.828 -0.980 RESID 113 (F): N 115.065 115.065 117.299 -2.234 RESID 113 (F): HA 6.104 6.104 4.697 1.407 RESID 113 (F): C 173.006 173.006 172.768 0.238 RESID 113 (F): CA 50.262 50.262 54.987 -4.725 RESID 113 (F): CB 38.749 38.749 40.899 -2.150 RESID 113 (F): H 7.361 7.361 7.717 -0.356 RESID 114 (T): N 108.014 108.014 112.640 -4.626 RESID 114 (T): HA 4.999 4.999 4.429 0.570 RESID 114 (T): C 169.874 169.874 174.546 -4.672 RESID 114 (T): CA 56.500 56.500 60.336 -3.836 RESID 114 (T): CB 68.809 68.809 69.449 -0.640 RESID 114 (T): H 7.867 7.867 7.719 0.148 RESID 115 (S): N 115.049 115.049 119.847 -4.798 RESID 115 (S): HA 5.613 5.613 4.140 1.473 RESID 115 (S): C 171.247 171.247 175.009 -3.762 RESID 115 (S): CA 54.830 54.830 58.369 -3.539 RESID 115 (S): CB 63.992 63.992 63.058 0.934 RESID 115 (S): H 8.970 8.970 7.525 1.445 RESID 116 (A): N 122.671 122.671 124.043 -1.372 RESID 116 (A): HA 4.985 4.985 4.243 0.742 RESID 116 (A): C 176.180 176.180 177.692 -1.512 RESID 116 (A): CA 49.200 49.200 52.058 -2.858 RESID 116 (A): CB 15.995 15.995 17.863 -1.868 RESID 116 (A): H 8.963 8.963 8.773 0.190 RESID 117 (G): N 107.387 107.387 106.330 1.057 RESID 117 (G): C 172.528 172.528 174.350 -1.822 RESID 117 (G): CA 43.732 43.732 45.737 -2.005 RESID 117 (G): H 9.340 9.340 7.790 1.550 RESID 118 (T): N 113.481 113.481 111.945 1.536 RESID 118 (T): HA 4.651 4.651 4.408 0.243 RESID 118 (T): C 172.067 172.067 174.651 -2.584 RESID 118 (T): CA 57.357 57.357 61.052 -3.695 RESID 118 (T): CB 69.475 69.475 69.657 -0.183 RESID 118 (T): H 9.373 9.373 7.626 1.747 RESID 119 (N): N 113.202 113.202 116.330 -3.128 RESID 119 (N): HA 4.618 4.618 4.278 0.340 RESID 119 (N): C 173.114 173.114 176.407 -3.293 RESID 119 (N): CA 51.684 51.684 54.892 -3.208 RESID 119 (N): CB 33.730 33.730 36.307 -2.577 RESID 119 (N): H 8.908 8.908 8.978 -0.070 RESID 120 (H): N 117.315 117.315 116.883 0.432 RESID 120 (H): HA 3.786 3.786 4.576 -0.790 RESID 120 (H): C 174.381 174.381 176.897 -2.516 RESID 120 (H): CA 54.516 54.516 59.566 -5.050 RESID 120 (H): CB 26.504 26.504 29.297 -2.793 RESID 120 (H): H 8.074 8.074 7.886 0.188 RESID 121 (K): N 118.678 118.678 119.452 -0.774 RESID 121 (K): HA 3.834 3.834 4.091 -0.257 RESID 121 (K): C 176.564 176.564 177.796 -1.232 RESID 121 (K): CA 57.295 57.295 59.138 -1.843 RESID 121 (K): CB 28.942 28.942 31.825 -2.883 RESID 121 (K): H 8.336 8.336 7.893 0.443 RESID 122 (A): N 122.146 122.146 123.332 -1.186 RESID 122 (A): HA 3.695 3.695 4.097 -0.402 RESID 122 (A): C 175.163 175.163 179.078 -3.915 RESID 122 (A): CA 51.692 51.692 54.599 -2.907 RESID 122 (A): CB 15.718 15.718 18.262 -2.545 RESID 122 (A): H 7.584 7.584 7.624 -0.040 RESID 123 (Y): N 119.730 119.730 120.251 -0.521 RESID 123 (Y): HA 3.153 3.153 3.937 -0.784 RESID 123 (Y): C 174.340 174.340 177.303 -2.963 RESID 123 (Y): CA 60.398 60.398 61.750 -1.352 RESID 123 (Y): CB 34.663 34.663 38.082 -3.419 RESID 123 (Y): H 7.317 7.317 8.325 -1.008 RESID 124 (V): N 118.649 118.649 117.632 1.017 RESID 124 (V): HA 3.202 3.202 3.100 0.102 RESID 124 (V): C 175.603 175.603 178.300 -2.697 RESID 124 (V): CA 64.680 64.680 66.384 -1.704 RESID 124 (V): CB 29.289 29.289 30.953 -1.665 RESID 124 (V): H 7.799 7.799 7.521 0.278 RESID 125 (S): N 114.475 114.475 114.855 -0.380 RESID 125 (S): HA 4.032 4.032 4.026 0.006 RESID 125 (S): C 174.849 174.849 176.941 -2.092 RESID 125 (S): CA 59.002 59.002 62.218 -3.216 RESID 125 (S): CB 59.613 59.613 63.028 -3.415 RESID 125 (S): H 7.766 7.766 7.614 0.152 RESID 126 (H): N 119.326 119.326 120.201 -0.875 RESID 126 (H): HA 4.127 4.127 3.636 0.491 RESID 126 (H): C 172.865 172.865 176.869 -4.004 RESID 126 (H): CA 55.706 55.706 58.498 -2.792 RESID 126 (H): CB 25.993 25.993 29.570 -3.577 RESID 126 (H): H 8.569 8.569 8.164 0.405 RESID 127 (F): N 121.044 121.044 120.768 0.276 RESID 127 (F): HA 3.174 3.174 3.836 -0.662 RESID 127 (F): C 173.378 173.378 175.496 -2.118 RESID 127 (F): CA 60.867 60.867 61.029 -0.162 RESID 127 (F): CB 36.054 36.054 38.635 -2.581 RESID 127 (F): H 9.139 9.139 8.169 0.970 RESID 128 (N): N 114.893 114.893 114.799 0.094 RESID 128 (N): HA 4.040 4.040 4.000 0.040 RESID 128 (N): C 175.230 175.230 176.431 -1.201 RESID 128 (N): CA 54.300 54.300 55.805 -1.505 RESID 128 (N): CB 36.171 36.171 38.531 -2.360 RESID 128 (N): H 7.774 7.774 7.679 0.095 RESID 129 (E): N 119.804 119.804 119.668 0.136 RESID 129 (E): HA 4.040 4.040 3.977 0.063 RESID 129 (E): C 177.052 177.052 178.264 -1.212 RESID 129 (E): CA 56.730 56.730 59.105 -2.375 RESID 129 (E): CB 27.196 27.196 29.849 -2.653 RESID 129 (E): H 7.577 7.577 7.186 0.391 RESID 130 (W): N 120.979 120.979 117.251 3.728 RESID 130 (W): HA 4.457 4.457 4.529 -0.072 RESID 130 (W): C 174.329 174.329 174.960 -0.631 RESID 130 (W): CA 54.688 54.688 55.935 -1.247 RESID 130 (W): CB 26.991 26.991 27.920 -0.929 RESID 130 (W): H 8.225 8.225 7.043 1.182 RESID 131 (A): N 120.450 120.450 118.339 2.111 RESID 131 (A): HA 3.936 3.936 4.211 -0.275 RESID 131 (A): C 172.487 172.487 175.538 -3.051 RESID 131 (A): CA 48.434 48.434 51.456 -3.022 RESID 131 (A): CB 16.288 16.288 19.207 -2.919 RESID 131 (A): H 8.081 8.081 6.729 1.352 RESID 132 (D): N 117.813 117.813 120.828 -3.015 RESID 132 (D): HA 4.208 4.208 4.506 -0.298 RESID 132 (D): C 173.804 173.804 176.807 -3.003 RESID 132 (D): CA 54.181 54.181 55.088 -0.907 RESID 132 (D): CB 39.321 39.321 42.173 -2.852 RESID 132 (D): H 6.772 6.772 7.551 -0.779 RESID 133 (G): N 115.052 115.052 109.411 5.641 RESID 133 (G): C 172.078 172.078 173.786 -1.708 RESID 133 (G): CA 42.420 42.420 44.647 -2.227 RESID 133 (G): H 8.626 8.626 8.362 0.264 RESID 134 (L): N 120.063 120.063 120.620 -0.557 RESID 134 (L): HA 4.472 4.472 4.659 -0.187 RESID 134 (L): C 174.079 174.079 176.088 -2.009 RESID 134 (L): CA 50.964 50.964 53.051 -2.087 RESID 134 (L): CB 40.370 40.370 44.916 -4.545 RESID 134 (L): H 8.094 8.094 7.799 0.295 RESID 135 (N): N 119.292 119.292 120.564 -1.272 RESID 135 (N): HA 4.623 4.623 4.589 0.034 RESID 135 (N): C 170.527 170.527 174.320 -3.793 RESID 135 (N): CA 49.002 49.002 53.323 -4.321 RESID 135 (N): CB 33.560 33.560 38.294 -4.734 RESID 135 (N): H 8.513 8.513 8.660 -0.147 RESID 136 (V): N 125.412 125.412 123.385 2.027 RESID 136 (V): HA 4.606 4.606 4.626 -0.020 RESID 136 (V): C 175.420 175.420 176.446 -1.026 RESID 136 (V): CA 58.382 58.382 61.105 -2.723 RESID 136 (V): CB 29.247 29.247 34.229 -4.982 RESID 136 (V): H 7.648 7.648 8.259 -0.611 RESID 137 (I): N 121.881 121.881 125.063 -3.182 RESID 137 (I): HA 4.433 4.433 4.730 -0.297 RESID 137 (I): C 173.906 173.906 175.006 -1.100 RESID 137 (I): CA 58.978 58.978 60.489 -1.511 RESID 137 (I): CB 36.196 36.196 38.075 -1.879 RESID 137 (I): H 9.139 9.139 9.262 -0.123 RESID 138 (G): N 108.226 108.226 106.189 2.037 RESID 138 (G): CA 43.391 43.391 45.590 -2.199 RESID 138 (G): H 6.645 6.645 7.454 -0.809 RESID 139 (V): N 119.408 119.408 120.230 -0.822 RESID 139 (V): HA 5.357 5.357 5.433 -0.076 RESID 139 (V): C 172.327 172.327 174.691 -2.364 RESID 139 (V): CA 58.267 58.267 60.088 -1.821 RESID 139 (V): CB 32.743 32.743 35.007 -2.264 RESID 139 (V): H 8.092 8.092 8.414 -0.322 RESID 140 (A): N 127.415 127.415 130.785 -3.370 RESID 140 (A): HA 4.445 4.445 5.145 -0.700 RESID 140 (A): C 170.718 170.718 176.006 -5.288 RESID 140 (A): CA 48.900 48.900 51.017 -2.117 RESID 140 (A): CB 21.059 21.059 22.684 -1.625 RESID 140 (A): H 9.093 9.093 8.850 0.243 RESID 141 (R): N 119.287 119.287 120.702 -1.415 RESID 141 (R): HA 2.487 2.487 4.882 -2.395 RESID 141 (R): C 173.375 173.375 176.565 -3.190 RESID 141 (R): CA 51.884 51.884 55.667 -3.783 RESID 141 (R): CB 28.684 28.684 30.939 -2.255 RESID 141 (R): H 7.620 7.620 8.540 -0.920 RESID 142 (D): N 125.999 125.999 121.501 4.498 RESID 142 (D): HA 3.724 3.724 4.393 -0.669 RESID 142 (D): C 169.292 169.292 176.344 -7.052 RESID 142 (D): CA 53.338 53.338 56.930 -3.592 RESID 142 (D): CB 36.677 36.677 40.802 -4.125 RESID 142 (D): H 9.482 9.482 8.479 1.003 RESID 143 (D): N 119.293 119.293 119.415 -0.122 RESID 143 (D): HA 4.306 4.306 4.388 -0.082 RESID 143 (D): C 175.686 175.686 177.377 -1.691 RESID 143 (D): CA 48.905 48.905 55.172 -6.266 RESID 143 (D): CB 36.312 36.312 40.185 -3.873 RESID 143 (D): H 8.108 8.108 8.541 -0.433 RESID 144 (S): N 115.303 115.303 115.160 0.143 RESID 144 (S): HA 3.740 3.740 4.203 -0.463 RESID 144 (S): C 172.925 172.925 174.474 -1.549 RESID 144 (S): CA 59.213 59.213 60.609 -1.396 RESID 144 (S): CB 60.806 60.806 62.840 -2.034 RESID 144 (S): H 7.642 7.642 7.667 -0.025 RESID 145 (E): N 119.523 119.523 118.600 0.923 RESID 145 (E): HA 4.306 4.306 4.178 0.128 RESID 145 (E): CA 52.039 52.039 55.436 -3.397 RESID 145 (E): CB 26.800 26.800 29.646 -2.846 RESID 145 (E): H 7.771 7.771 7.862 -0.091 RESID 146 (V): N 118.683 118.683 120.988 -2.305 RESID 146 (V): HA 2.941 2.941 3.550 -0.609 RESID 146 (V): C 174.591 174.591 177.380 -2.789 RESID 146 (V): CA 63.932 63.932 66.943 -3.011 RESID 146 (V): CB 29.047 29.047 31.532 -2.485 RESID 146 (V): H 6.352 6.352 7.263 -0.911 RESID 147 (D): N 119.312 119.312 118.861 0.451 RESID 147 (D): HA 4.055 4.055 4.297 -0.242 RESID 147 (D): C 174.783 174.783 177.575 -2.792 RESID 147 (D): CA 54.241 54.241 57.025 -2.784 RESID 147 (D): CB 37.233 37.233 40.658 -3.425 RESID 147 (D): H 8.370 8.370 8.691 -0.321 RESID 148 (K): N 119.342 119.342 116.804 2.538 RESID 148 (K): HA 3.937 3.937 4.423 -0.486 RESID 148 (K): C 176.384 176.384 177.924 -1.540 RESID 148 (K): CA 55.706 55.706 57.179 -1.473 RESID 148 (K): CB 29.511 29.511 32.525 -3.014 RESID 148 (K): H 7.040 7.040 7.648 -0.608 RESID 149 (W): N 118.258 118.258 119.935 -1.677 RESID 149 (W): HA 4.591 4.591 4.877 -0.286 RESID 149 (W): C 174.212 174.212 175.971 -1.759 RESID 149 (W): CA 53.745 53.745 55.515 -1.770 RESID 149 (W): CB 26.940 26.940 28.469 -1.529 RESID 149 (W): H 7.811 7.811 7.324 0.487 RESID 150 (S): N 109.618 109.618 114.518 -4.900 RESID 150 (S): HA 4.234 4.234 4.619 -0.385 RESID 150 (S): C 170.189 170.189 174.242 -4.053 RESID 150 (S): CA 56.695 56.695 57.494 -0.799 RESID 150 (S): CB 61.935 61.935 63.622 -1.687 RESID 150 (S): H 7.793 7.793 7.537 0.256 N HA C CA CB H RESID 4 (K): 2.206 -0.242 -1.473 -1.891 -0.519 0.500 RESID 5 (K): 9.133 0.105 -1.322 -1.241 -3.808 1.800 RESID 6 (T): 11.753 0.759 -2.937 -1.359 -2.668 -0.019 RESID 7 (L): 0.764 -0.049 -3.959 -3.828 -1.961 0.062 RESID 8 (I): -0.323 0.411 -4.026 -4.226 -1.616 0.326 RESID 9 (L): 0.771 0.487 -1.810 -4.015 -1.323 0.495 RESID 10 (Y): -5.210 0.091 -4.718 -2.246 -2.454 -1.214 RESID 11 (Y): -1.110 -0.217 -4.682 -0.472 0.712 0.070 RESID 12 (S): -6.672 0.496 -3.913 -3.894 -0.035 -0.879 RESID 13 (W): 6.181 1.191 0.296 -2.018 -1.603 2.183 RESID 14 (S): 4.685 -0.093 -1.365 -4.172 -3.511 1.859 RESID 15 (G): 2.023 ----- ----- -0.962 ----- -0.935 RESID 16 (E): 8.202 -0.134 ----- -2.217 -3.276 2.984 RESID 17 (T): 8.607 -0.026 -2.827 -1.385 -4.379 2.731 RESID 18 (K): -0.938 -1.454 -4.280 -1.824 -2.297 -1.314 RESID 19 (K): -2.450 -0.162 ----- -2.697 -2.875 -0.726 RESID 20 (M): 1.388 0.063 -0.967 -2.037 -3.677 -0.512 RESID 21 (A): 1.097 -0.886 -1.853 -0.628 -3.088 0.597 RESID 22 (E): -3.374 -0.088 -2.047 -2.849 -3.135 0.144 RESID 23 (K): 3.683 -0.129 -1.483 -2.887 -2.718 0.120 RESID 24 (I): 4.942 -0.395 -2.469 -0.931 -2.903 0.642 RESID 25 (N): 2.538 -0.241 -2.456 -2.658 -0.507 0.128 RESID 26 (S): -3.581 -0.351 -2.952 -1.971 -3.851 -0.417 RESID 27 (E): 0.248 -0.179 -4.055 -3.046 -3.500 -0.532 RESID 28 (I): -1.753 0.128 -4.649 -3.461 -2.813 -0.549 RESID 29 (K): 8.080 -0.116 -2.803 -0.981 -3.341 -0.233 RESID 30 (D): -0.919 -0.181 -2.998 -1.090 -2.650 0.235 RESID 31 (S): -2.361 0.153 -2.882 -2.152 -3.113 -0.159 RESID 32 (E): 2.563 0.096 -2.998 -3.018 -2.511 -0.626 RESID 33 (L): 2.058 0.464 -2.040 -2.879 -0.032 0.042 RESID 34 (K): 1.515 -0.073 -5.534 -3.147 -0.203 0.418 RESID 35 (E): 2.612 -1.992 -2.701 -2.438 -3.539 -0.311 RESID 36 (V): 9.943 -0.610 -2.969 -1.288 -6.560 -0.003 RESID 37 (K): 3.829 0.476 -0.694 -2.666 -3.071 -0.343 RESID 38 (V): -3.472 0.042 -2.523 -3.926 -0.842 0.334 RESID 39 (S): 1.444 -0.214 -1.244 -2.548 -3.438 0.446 RESID 40 (E): 5.463 -0.044 -3.243 -1.570 -3.429 0.440 RESID 41 (G): 2.635 ----- -3.237 -3.996 ----- -0.077 RESID 42 (T): 4.349 -0.363 -2.423 -0.233 -3.121 -0.398 RESID 43 (F): -1.011 0.170 -3.823 -4.434 -3.894 0.573 RESID 44 (D): 2.519 -0.110 ----- -3.326 0.165 -0.950 RESID 45 (A): 5.455 -0.666 -1.713 -0.641 -4.303 -0.164 RESID 46 (D): -0.783 0.277 -2.172 -3.508 -0.288 1.781 RESID 47 (M): 4.743 -0.619 -3.569 -2.900 -3.014 0.890 RESID 48 (Y): 6.033 -0.364 ----- -1.364 -3.110 -0.308 RESID 49 (K): 1.501 0.041 ----- -2.758 -2.876 0.921 RESID 50 (T): 5.647 -0.625 ----- 0.179 -1.855 0.009 RESID 51 (S): -1.838 -0.291 ----- -2.184 -3.019 -0.857 RESID 52 (D): -1.304 -0.387 ----- -1.597 -4.578 0.069 RESID 53 (I): 1.180 0.057 -2.769 -3.529 -1.579 -0.318 RESID 54 (A): 0.153 0.104 -1.827 -3.214 -2.548 0.755 RESID 55 (L): -2.577 0.114 -1.949 -2.583 -2.536 0.157 RESID 56 (D): 1.438 0.162 -2.183 -3.205 -2.259 -0.307 RESID 57 (Q): 1.642 -0.011 -3.219 -4.229 -5.040 0.129 RESID 58 (I): -1.222 0.534 -1.559 -1.938 -1.619 -0.224 RESID 59 (Q): -1.076 0.049 -3.218 -2.913 -2.543 0.218 RESID 60 (G): 0.104 ----- -3.094 -2.748 ----- -0.185 RESID 61 (N): -0.013 -0.130 -3.862 -2.554 -2.600 0.068 RESID 62 (K): -0.861 -0.399 -3.610 -3.008 0.005 -0.494 RESID 63 (D): 0.947 0.074 -0.755 -2.930 -3.310 -0.183 RESID 64 (F): 5.991 -1.165 ----- 1.846 -3.342 0.766 RESID 65 (P): ----- -0.377 -1.548 -2.426 -3.154 ----- RESID 66 (E): 3.360 -0.388 -0.858 -1.495 -3.963 -0.295 RESID 67 (I): -2.393 0.391 -2.551 -2.547 -3.068 0.241 RESID 68 (Q): -1.329 -0.156 -2.464 -2.349 -0.585 0.084 RESID 69 (L): 3.840 -0.177 -3.041 -2.870 -1.296 0.595 RESID 70 (D): -0.106 -0.353 -3.600 -1.996 -4.266 -0.093 RESID 71 (N): -1.009 -0.471 -2.609 -1.468 -3.679 -0.053 RESID 72 (I): 1.697 -0.227 -2.307 -2.825 -3.164 -0.478 RESID 73 (D): -1.354 0.062 -2.069 -5.154 -4.353 -0.139 RESID 74 (Y): 0.681 -0.821 -3.262 1.506 -3.476 -0.903 RESID 75 (N): -8.289 0.202 -2.885 -2.057 -2.656 -0.598 RESID 76 (N): 0.520 -0.292 -2.978 -2.679 -4.036 -0.635 RESID 77 (Y): -2.925 -0.388 -2.783 -2.311 -3.001 0.051 RESID 78 (D): -4.163 0.229 -2.687 -3.608 -0.517 -0.020 RESID 79 (L): 6.870 -0.293 -3.952 -2.518 -3.939 0.439 RESID 80 (I): 5.067 0.148 -2.502 -2.405 -3.556 0.431 RESID 81 (L): 0.455 0.036 -2.579 -4.236 -4.348 0.376 RESID 82 (I): -0.413 -0.275 -2.620 -3.261 -3.646 0.786 RESID 83 (G): 6.559 ----- ----- -3.091 ----- 0.374 RESID 84 (S): 1.301 0.656 ----- -4.629 -0.113 0.015 RESID 85 (P): ----- 0.785 -1.321 -3.358 -1.584 ----- RESID 86 (V): -0.467 -0.330 -1.971 -1.202 -3.008 -0.578 RESID 87 (W): 10.240 -0.378 -2.566 -4.504 -4.013 1.828 RESID 88 (S): 7.541 0.488 -2.644 -4.410 -5.471 1.915 RESID 89 (G): 23.618 ----- ----- -2.415 ----- -1.189 RESID 90 (Y): 4.788 -0.781 ----- -0.237 -1.021 1.173 RESID 91 (P): ----- 0.234 -6.368 -3.761 -6.758 ----- RESID 92 (A): -3.983 -0.309 0.535 -1.107 -0.995 -1.019 RESID 93 (T): 1.911 ----- ----- ----- -3.249 -1.058 RESID 94 (P): ----- -0.606 -4.224 -1.681 -2.752 ----- RESID 95 (I): -6.732 -0.576 -3.128 -3.110 -4.300 -0.126 RESID 96 (K): 1.693 -0.988 -3.796 -2.215 -3.161 -0.598 RESID 97 (T): -1.625 -0.342 -2.631 -3.139 -3.049 -1.215 RESID 98 (L): -1.528 -0.484 -3.591 -1.962 -1.916 -0.155 RESID 99 (L): 0.649 -0.249 -1.405 -3.206 -2.009 0.161 RESID 100 (D): 0.647 -0.139 -1.787 -3.033 -3.421 -0.083 RESID 101 (Q): 1.608 -0.121 -2.020 -1.972 -3.844 -0.113 RESID 102 (M): 7.861 -1.196 -3.287 -1.379 -2.858 -0.370 RESID 103 (K): -7.659 -0.148 -3.193 -2.404 -2.833 -1.009 RESID 104 (N): -0.022 0.028 -2.512 -2.851 -2.539 0.111 RESID 105 (Y): 0.185 0.199 ----- -4.011 -3.345 0.589 RESID 106 (R): 6.718 -0.051 ----- -0.899 -5.946 1.248 RESID 107 (G): ----- ----- ----- -2.118 ----- ----- RESID 108 (E): -3.673 -0.337 -1.042 -1.214 -4.164 -0.896 RESID 109 (V): 4.635 0.132 -3.171 -2.663 -3.750 0.773 RESID 110 (A): 2.673 -0.430 -2.240 -1.879 -3.203 0.196 RESID 111 (S): -4.258 0.719 -2.254 -5.638 -2.750 -0.765 RESID 112 (F): 0.485 0.233 -3.724 -5.491 -3.807 -0.980 RESID 113 (F): -2.234 1.407 0.238 -4.725 -2.150 -0.356 RESID 114 (T): -4.626 0.570 -4.672 -3.836 -0.640 0.148 RESID 115 (S): -4.798 1.473 -3.762 -3.539 0.934 1.445 RESID 116 (A): -1.372 0.742 -1.512 -2.858 -1.868 0.190 RESID 117 (G): 1.057 ----- -1.822 -2.005 ----- 1.550 RESID 118 (T): 1.536 0.243 -2.584 -3.695 -0.183 1.747 RESID 119 (N): -3.128 0.340 -3.293 -3.208 -2.577 -0.070 RESID 120 (H): 0.432 -0.790 -2.516 -5.050 -2.793 0.188 RESID 121 (K): -0.774 -0.257 -1.232 -1.843 -2.883 0.443 RESID 122 (A): -1.186 -0.402 -3.915 -2.907 -2.545 -0.040 RESID 123 (Y): -0.521 -0.784 -2.963 -1.352 -3.419 -1.008 RESID 124 (V): 1.017 0.102 -2.697 -1.704 -1.665 0.278 RESID 125 (S): -0.380 0.006 -2.092 -3.216 -3.415 0.152 RESID 126 (H): -0.875 0.491 -4.004 -2.792 -3.577 0.405 RESID 127 (F): 0.276 -0.662 -2.118 -0.162 -2.581 0.970 RESID 128 (N): 0.094 0.040 -1.201 -1.505 -2.360 0.095 RESID 129 (E): 0.136 0.063 -1.212 -2.375 -2.653 0.391 RESID 130 (W): 3.728 -0.072 -0.631 -1.247 -0.929 1.182 RESID 131 (A): 2.111 -0.275 -3.051 -3.022 -2.919 1.352 RESID 132 (D): -3.015 -0.298 -3.003 -0.907 -2.852 -0.779 RESID 133 (G): 5.641 ----- -1.708 -2.227 ----- 0.264 RESID 134 (L): -0.557 -0.187 -2.009 -2.087 -4.545 0.295 RESID 135 (N): -1.272 0.034 -3.793 -4.321 -4.734 -0.147 RESID 136 (V): 2.027 -0.020 -1.026 -2.723 -4.982 -0.611 RESID 137 (I): -3.182 -0.297 -1.100 -1.511 -1.879 -0.123 RESID 138 (G): 2.037 ----- ----- -2.199 ----- -0.809 RESID 139 (V): -0.822 -0.076 -2.364 -1.821 -2.264 -0.322 RESID 140 (A): -3.370 -0.700 -5.288 -2.117 -1.625 0.243 RESID 141 (R): -1.415 -2.395 -3.190 -3.783 -2.255 -0.920 RESID 142 (D): 4.498 -0.669 -7.052 -3.592 -4.125 1.003 RESID 143 (D): -0.122 -0.082 -1.691 -6.266 -3.873 -0.433 RESID 144 (S): 0.143 -0.463 -1.549 -1.396 -2.034 -0.025 RESID 145 (E): 0.923 0.128 ----- -3.397 -2.846 -0.091 RESID 146 (V): -2.305 -0.609 -2.789 -3.011 -2.485 -0.911 RESID 147 (D): 0.451 -0.242 -2.792 -2.784 -3.425 -0.321 RESID 148 (K): 2.538 -0.486 -1.540 -1.473 -3.014 -0.608 RESID 149 (W): -1.677 -0.286 -1.759 -1.770 -1.529 0.487 RESID 150 (S): -4.900 -0.385 -4.053 -0.799 -1.687 0.256 DATA CS_STAT_INFO N RMS: 4.242 ppm Count: 143 Average Difference: -1.019 +/- 4.132 ppm DATA CS_STAT_INFO HA RMS: 0.533 ppm Count: 138 Average Difference: 0.136 +/- 0.518 ppm DATA CS_STAT_INFO C RMS: 2.905 ppm Count: 127 Average Difference: 2.637 +/- 1.224 ppm DATA CS_STAT_INFO CA RMS: 2.824 ppm Count: 147 Average Difference: 2.523 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 3.063 ppm Count: 139 Average Difference: 2.744 +/- 1.365 ppm DATA CS_STAT_INFO HN RMS: 0.789 ppm Count: 143 Average Difference: -0.093 +/- 0.786 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.638 125.638 122.657 2.981 RESID 3 (A): HA 4.365 4.365 4.495 -0.130 RESID 3 (A): CA 49.298 49.298 51.800 -2.502 RESID 3 (A): CB 16.859 16.859 19.475 -2.616 RESID 3 (A): H 8.325 8.325 7.923 0.402 RESID 4 (K): N 121.813 121.813 120.247 1.566 RESID 4 (K): HA 4.227 4.227 4.550 -0.323 RESID 4 (K): C 174.574 174.574 174.304 0.270 RESID 4 (K): CA 53.781 53.781 55.558 -1.777 RESID 4 (K): CB 31.490 31.490 34.360 -2.870 RESID 4 (K): H 8.486 8.486 7.703 0.783 RESID 5 (K): N 129.722 129.722 119.427 10.295 RESID 5 (K): HA 4.518 4.518 4.502 0.016 RESID 5 (K): C 174.720 174.720 174.113 0.607 RESID 5 (K): CA 54.722 54.722 55.548 -0.826 RESID 5 (K): CB 29.785 29.785 35.129 -5.344 RESID 5 (K): H 10.015 10.015 8.302 1.713 RESID 6 (T): N 126.254 126.254 115.675 10.579 RESID 6 (T): HA 5.654 5.654 4.940 0.714 RESID 6 (T): C 169.926 169.926 173.046 -3.120 RESID 6 (T): CA 60.598 60.598 62.030 -1.432 RESID 6 (T): CB 68.041 68.041 69.633 -1.592 RESID 6 (T): H 8.538 8.538 8.422 0.116 RESID 7 (L): N 130.775 130.775 128.095 2.680 RESID 7 (L): HA 4.594 4.594 4.565 0.029 RESID 7 (L): C 170.404 170.404 174.573 -4.169 RESID 7 (L): CA 49.933 49.933 54.736 -4.803 RESID 7 (L): CB 40.728 40.728 43.961 -3.233 RESID 7 (L): H 8.575 8.575 8.380 0.195 RESID 8 (I): N 127.242 127.242 124.323 2.919 RESID 8 (I): HA 4.848 4.848 4.683 0.165 RESID 8 (I): C 170.936 170.936 174.262 -3.326 RESID 8 (I): CA 57.252 57.252 60.701 -3.449 RESID 8 (I): CB 36.935 36.935 39.641 -2.706 RESID 8 (I): H 9.217 9.217 7.994 1.223 RESID 9 (L): N 127.183 127.183 129.050 -1.867 RESID 9 (L): HA 5.694 5.694 5.084 0.610 RESID 9 (L): C 173.824 173.824 175.386 -1.562 RESID 9 (L): CA 49.839 49.839 54.191 -4.352 RESID 9 (L): CB 43.963 43.963 43.887 0.076 RESID 9 (L): H 9.248 9.248 8.994 0.254 RESID 10 (Y): N 113.330 113.330 122.701 -9.371 RESID 10 (Y): HA 5.514 5.514 5.367 0.147 RESID 10 (Y): C 167.898 167.898 172.850 -4.952 RESID 10 (Y): CA 52.875 52.875 53.431 -0.556 RESID 10 (Y): CB 38.436 38.436 41.147 -2.711 RESID 10 (Y): H 7.306 7.306 8.492 -1.186 RESID 11 (Y): N 121.297 121.297 123.359 -2.062 RESID 11 (Y): HA 4.762 4.762 5.048 -0.286 RESID 11 (Y): C 169.698 169.698 174.428 -4.730 RESID 11 (Y): CA 54.047 54.047 54.352 -0.305 RESID 11 (Y): CB 40.538 40.538 39.899 0.639 RESID 11 (Y): H 7.891 7.891 8.812 -0.921 RESID 12 (S): N 117.763 117.763 124.365 -6.602 RESID 12 (S): HA 4.679 4.679 4.149 0.530 RESID 12 (S): C 170.075 170.075 173.938 -3.863 RESID 12 (S): CA 53.619 53.619 56.779 -3.160 RESID 12 (S): CB 62.847 62.847 62.300 0.547 RESID 12 (S): H 7.557 7.557 8.152 -0.595 RESID 13 (W): N 135.232 135.232 129.923 5.309 RESID 13 (W): HA 4.636 4.636 3.761 0.875 RESID 13 (W): C 175.708 175.708 176.619 -0.911 RESID 13 (W): CA 58.116 58.116 60.220 -2.104 RESID 13 (W): CB 27.635 27.635 29.619 -1.984 RESID 13 (W): H 9.755 9.755 7.760 1.995 RESID 14 (S): N 113.789 113.789 110.367 3.422 RESID 14 (S): HA 4.223 4.223 4.527 -0.304 RESID 14 (S): C 172.747 172.747 173.940 -1.193 RESID 14 (S): CA 53.828 53.828 58.003 -4.175 RESID 14 (S): CB 60.037 60.037 63.696 -3.659 RESID 14 (S): H 10.026 10.026 8.630 1.396 RESID 15 (G): N 110.489 110.489 108.441 2.048 RESID 15 (G): CA 44.659 44.659 45.853 -1.194 RESID 15 (G): H 7.391 7.391 8.329 -0.938 RESID 16 (E): N 129.005 129.005 122.387 6.618 RESID 16 (E): HA 4.063 4.063 4.057 0.006 RESID 16 (E): CA 56.761 56.761 59.632 -2.871 RESID 16 (E): CB 26.412 26.412 29.135 -2.723 RESID 16 (E): H 11.550 11.550 8.880 2.670 RESID 17 (T): N 123.016 123.016 114.154 8.862 RESID 17 (T): HA 4.035 4.035 4.193 -0.158 RESID 17 (T): C 173.360 173.360 177.098 -3.738 RESID 17 (T): CA 64.303 64.303 65.523 -1.220 RESID 17 (T): CB 63.999 63.999 68.465 -4.466 RESID 17 (T): H 11.293 11.293 8.294 2.999 RESID 18 (K): N 120.156 120.156 123.462 -3.306 RESID 18 (K): HA 2.856 2.856 4.430 -1.574 RESID 18 (K): C 173.901 173.901 179.334 -5.433 RESID 18 (K): CA 56.834 56.834 59.378 -2.544 RESID 18 (K): CB 29.481 29.481 32.122 -2.641 RESID 18 (K): H 6.940 6.940 8.115 -1.175 RESID 19 (K): N 117.237 117.237 117.363 -0.126 RESID 19 (K): HA 3.923 3.923 4.196 -0.273 RESID 19 (K): CA 56.324 56.324 57.651 -1.327 RESID 19 (K): CB 29.361 29.361 31.893 -2.532 RESID 19 (K): H 7.212 7.212 8.062 -0.850 RESID 20 (M): N 119.268 119.268 117.672 1.596 RESID 20 (M): HA 4.413 4.413 4.424 -0.011 RESID 20 (M): C 173.625 173.625 176.735 -3.110 RESID 20 (M): CA 52.261 52.261 55.474 -3.213 RESID 20 (M): CB 26.680 26.680 32.830 -6.149 RESID 20 (M): H 7.600 7.600 7.748 -0.148 RESID 21 (A): N 123.669 123.669 123.072 0.597 RESID 21 (A): HA 3.482 3.482 3.877 -0.395 RESID 21 (A): C 176.628 176.628 179.330 -2.702 RESID 21 (A): CA 52.374 52.374 55.396 -3.022 RESID 21 (A): CB 16.495 16.495 17.794 -1.299 RESID 21 (A): H 8.738 8.738 7.887 0.851 RESID 22 (E): N 117.242 117.242 117.765 -0.523 RESID 22 (E): HA 3.673 3.673 3.888 -0.215 RESID 22 (E): C 176.698 176.698 178.944 -2.246 RESID 22 (E): CA 56.540 56.540 59.306 -2.766 RESID 22 (E): CB 26.434 26.434 29.267 -2.833 RESID 22 (E): H 7.959 7.959 7.857 0.102 RESID 23 (K): N 123.302 123.302 120.128 3.174 RESID 23 (K): HA 3.821 3.821 3.994 -0.173 RESID 23 (K): C 177.389 177.389 179.000 -1.611 RESID 23 (K): CA 56.922 56.922 58.937 -2.015 RESID 23 (K): CB 29.514 29.514 32.041 -2.527 RESID 23 (K): H 7.703 7.703 7.820 -0.117 RESID 24 (I): N 122.208 122.208 118.544 3.664 RESID 24 (I): HA 3.283 3.283 3.488 -0.205 RESID 24 (I): C 174.934 174.934 177.320 -2.386 RESID 24 (I): CA 63.292 63.292 65.283 -1.991 RESID 24 (I): CB 34.738 34.738 37.601 -2.863 RESID 24 (I): H 8.535 8.535 7.270 1.265 RESID 25 (N): N 118.640 118.640 118.568 0.072 RESID 25 (N): HA 4.227 4.227 4.293 -0.066 RESID 25 (N): C 173.530 173.530 177.551 -4.021 RESID 25 (N): CA 52.211 52.211 56.416 -4.205 RESID 25 (N): CB 38.104 38.104 38.604 -0.500 RESID 25 (N): H 8.317 8.317 8.395 -0.078 RESID 26 (S): N 111.990 111.990 113.907 -1.917 RESID 26 (S): HA 4.153 4.153 4.301 -0.148 RESID 26 (S): C 172.110 172.110 175.258 -3.148 RESID 26 (S): CA 57.905 57.905 60.826 -2.921 RESID 26 (S): CB 60.655 60.655 63.090 -2.435 RESID 26 (S): H 7.369 7.369 8.294 -0.925 RESID 27 (E): N 120.201 120.201 119.465 0.736 RESID 27 (E): HA 4.101 4.101 4.329 -0.228 RESID 27 (E): C 173.673 173.673 177.114 -3.441 RESID 27 (E): CA 54.235 54.235 56.377 -2.142 RESID 27 (E): CB 26.601 26.601 30.537 -3.936 RESID 27 (E): H 7.451 7.451 7.552 -0.101 RESID 28 (I): N 118.762 118.762 119.489 -0.727 RESID 28 (I): HA 4.199 4.199 3.960 0.239 RESID 28 (I): C 172.487 172.487 176.516 -4.029 RESID 28 (I): CA 57.732 57.732 61.566 -3.834 RESID 28 (I): CB 35.738 35.738 38.755 -3.018 RESID 28 (I): H 7.255 7.255 7.363 -0.108 RESID 29 (K): N 130.563 130.563 122.108 8.455 RESID 29 (K): HA 4.002 4.002 4.129 -0.127 RESID 29 (K): C 174.386 174.386 177.051 -2.665 RESID 29 (K): CA 55.535 55.535 57.050 -1.515 RESID 29 (K): CB 29.586 29.586 32.864 -3.278 RESID 29 (K): H 8.564 8.564 8.553 0.011 RESID 30 (D): N 119.357 119.357 119.699 -0.342 RESID 30 (D): HA 4.402 4.402 4.506 -0.104 RESID 30 (D): C 172.570 172.570 176.016 -3.446 RESID 30 (D): CA 53.436 53.436 54.450 -1.014 RESID 30 (D): CB 36.744 36.744 39.523 -2.779 RESID 30 (D): H 8.920 8.920 8.620 0.300 RESID 31 (S): N 114.019 114.019 118.532 -4.513 RESID 31 (S): HA 4.782 4.782 4.863 -0.081 RESID 31 (S): C 171.150 171.150 173.954 -2.804 RESID 31 (S): CA 55.551 55.551 57.821 -2.270 RESID 31 (S): CB 62.259 62.259 65.346 -3.087 RESID 31 (S): H 8.006 8.006 8.157 -0.151 RESID 32 (E): N 121.455 121.455 119.390 2.065 RESID 32 (E): HA 4.740 4.740 4.574 0.166 RESID 32 (E): C 171.185 171.185 174.748 -3.563 RESID 32 (E): CA 52.081 52.081 54.979 -2.898 RESID 32 (E): CB 30.827 30.827 33.012 -2.185 RESID 32 (E): H 8.145 8.145 8.173 -0.028 RESID 33 (L): N 126.176 126.176 123.084 3.092 RESID 33 (L): HA 5.306 5.306 4.499 0.807 RESID 33 (L): C 173.365 173.365 175.613 -2.248 RESID 33 (L): CA 51.440 51.440 53.880 -2.439 RESID 33 (L): CB 43.635 43.635 44.014 -0.379 RESID 33 (L): H 8.589 8.589 8.504 0.085 RESID 34 (K): N 127.200 127.200 124.504 2.696 RESID 34 (K): HA 4.596 4.596 4.883 -0.287 RESID 34 (K): C 169.622 169.622 174.366 -4.744 RESID 34 (K): CA 52.329 52.329 53.856 -1.527 RESID 34 (K): CB 34.200 34.200 36.367 -2.167 RESID 34 (K): H 9.380 9.380 8.849 0.531 RESID 35 (E): N 122.324 122.324 119.359 2.965 RESID 35 (E): HA 3.333 3.333 5.503 -2.170 RESID 35 (E): C 172.734 172.734 174.518 -1.784 RESID 35 (E): CA 52.612 52.612 54.839 -2.227 RESID 35 (E): CB 29.319 29.319 33.619 -4.300 RESID 35 (E): H 8.094 8.094 8.628 -0.534 RESID 36 (V): N 126.781 126.781 118.003 8.778 RESID 36 (V): HA 3.839 3.839 4.870 -1.031 RESID 36 (V): C 171.482 171.482 174.458 -2.976 RESID 36 (V): CA 59.405 59.405 60.532 -1.127 RESID 36 (V): CB 29.348 29.348 35.353 -6.005 RESID 36 (V): H 8.660 8.660 8.391 0.269 RESID 37 (K): N 126.065 126.065 123.873 2.192 RESID 37 (K): HA 4.965 4.965 4.457 0.508 RESID 37 (K): C 173.187 173.187 173.920 -0.733 RESID 37 (K): CA 52.280 52.280 53.795 -1.515 RESID 37 (K): CB 32.921 32.921 35.656 -2.735 RESID 37 (K): H 7.809 7.809 9.179 -1.370 RESID 38 (V): N 111.020 111.020 114.053 -3.033 RESID 38 (V): HA 4.824 4.824 4.305 0.519 RESID 38 (V): C 173.604 173.604 175.445 -1.841 RESID 38 (V): CA 56.383 56.383 59.070 -2.687 RESID 38 (V): CB 32.376 32.376 34.521 -2.145 RESID 38 (V): H 8.305 8.305 7.723 0.582 RESID 39 (S): N 117.887 117.887 114.971 2.916 RESID 39 (S): HA 4.183 4.183 4.512 -0.329 RESID 39 (S): C 173.538 173.538 174.333 -0.795 RESID 39 (S): CA 56.279 56.279 58.232 -1.953 RESID 39 (S): CB 60.537 60.537 63.763 -3.226 RESID 39 (S): H 8.847 8.847 8.478 0.369 RESID 40 (E): N 126.316 126.316 118.300 8.016 RESID 40 (E): HA 4.154 4.154 4.422 -0.268 RESID 40 (E): C 174.586 174.586 176.227 -1.641 RESID 40 (E): CA 55.812 55.812 56.235 -0.423 RESID 40 (E): CB 26.720 26.720 29.758 -3.038 RESID 40 (E): H 9.049 9.049 8.548 0.501 RESID 41 (G): N 112.494 112.494 109.272 3.222 RESID 41 (G): C 171.994 171.994 174.971 -2.977 RESID 41 (G): CA 42.462 42.462 45.036 -2.574 RESID 41 (G): H 8.780 8.780 7.977 0.803 RESID 42 (T): N 118.631 118.631 117.269 1.362 RESID 42 (T): HA 3.582 3.582 3.966 -0.384 RESID 42 (T): C 171.225 171.225 174.182 -2.957 RESID 42 (T): CA 64.104 64.104 63.559 0.545 RESID 42 (T): CB 65.914 65.914 68.786 -2.872 RESID 42 (T): H 7.737 7.737 7.858 -0.121 RESID 43 (F): N 116.279 116.279 116.181 0.098 RESID 43 (F): HA 5.020 5.020 4.829 0.191 RESID 43 (F): C 170.141 170.141 172.918 -2.777 RESID 43 (F): CA 52.472 52.472 55.677 -3.205 RESID 43 (F): CB 37.385 37.385 39.640 -2.255 RESID 43 (F): H 8.114 8.114 7.046 1.068 RESID 44 (D): N 121.513 121.513 119.108 2.405 RESID 44 (D): HA 4.851 4.851 4.864 -0.013 RESID 44 (D): CA 50.212 50.212 52.381 -2.169 RESID 44 (D): CB 44.385 44.385 44.169 0.216 RESID 44 (D): H 7.774 7.774 8.546 -0.772 RESID 45 (A): N 125.663 125.663 123.040 2.623 RESID 45 (A): HA 4.211 4.211 4.690 -0.479 RESID 45 (A): C 175.139 175.139 176.869 -1.730 RESID 45 (A): CA 51.436 51.436 52.214 -0.778 RESID 45 (A): CB 16.232 16.232 18.747 -2.515 RESID 45 (A): H 8.324 8.324 8.178 0.146 RESID 46 (D): N 119.288 119.288 118.982 0.306 RESID 46 (D): HA 4.825 4.825 4.651 0.174 RESID 46 (D): C 175.013 175.013 175.744 -0.731 RESID 46 (D): CA 51.161 51.161 54.161 -3.000 RESID 46 (D): CB 41.233 41.233 41.922 -0.689 RESID 46 (D): H 9.618 9.618 8.114 1.504 RESID 47 (M): N 127.347 127.347 114.624 12.723 RESID 47 (M): HA 3.456 3.456 4.905 -1.449 RESID 47 (M): C 173.605 173.605 175.715 -2.110 RESID 47 (M): CA 56.699 56.699 55.526 1.173 RESID 47 (M): CB 29.930 29.930 34.653 -4.723 RESID 47 (M): H 9.178 9.178 7.963 1.215 RESID 48 (Y): N 121.040 121.040 117.625 3.415 RESID 48 (Y): HA 3.872 3.872 4.881 -1.009 RESID 48 (Y): CA 58.712 58.712 58.347 0.365 RESID 48 (Y): CB 33.638 33.638 38.416 -4.778 RESID 48 (Y): H 7.881 7.881 8.516 -0.635 RESID 49 (K): N 121.754 121.754 121.030 0.724 RESID 49 (K): HA 4.105 4.105 4.136 -0.031 RESID 49 (K): CA 56.385 56.385 59.583 -3.198 RESID 49 (K): CB 29.164 29.164 32.187 -3.023 RESID 49 (K): H 8.365 8.365 8.307 0.058 RESID 50 (T): N 117.557 117.557 110.067 7.490 RESID 50 (T): HA 3.586 3.586 4.075 -0.489 RESID 50 (T): CA 65.634 65.634 66.153 -0.518 RESID 50 (T): CB 65.904 65.904 67.730 -1.826 RESID 50 (T): H 8.007 8.007 8.590 -0.583 RESID 51 (S): N 115.110 115.110 117.415 -2.305 RESID 51 (S): HA 3.974 3.974 4.339 -0.365 RESID 51 (S): CA 59.042 59.042 61.598 -2.556 RESID 51 (S): CB 59.835 59.835 62.666 -2.832 RESID 51 (S): H 7.606 7.606 8.523 -0.917 RESID 52 (D): N 119.713 119.713 122.420 -2.707 RESID 52 (D): HA 4.308 4.308 4.523 -0.215 RESID 52 (D): CA 54.526 54.526 57.352 -2.826 RESID 52 (D): CB 37.688 37.688 40.924 -3.236 RESID 52 (D): H 7.552 7.552 7.763 -0.210 RESID 53 (I): N 121.982 121.982 120.599 1.383 RESID 53 (I): HA 3.722 3.722 3.553 0.169 RESID 53 (I): C 175.325 175.325 177.906 -2.581 RESID 53 (I): CA 62.544 62.544 65.651 -3.107 RESID 53 (I): CB 36.699 36.699 37.895 -1.196 RESID 53 (I): H 7.815 7.815 7.782 0.033 RESID 54 (A): N 121.552 121.552 121.009 0.543 RESID 54 (A): HA 4.317 4.317 3.841 0.476 RESID 54 (A): C 177.475 177.475 178.801 -1.326 RESID 54 (A): CA 52.022 52.022 54.783 -2.761 RESID 54 (A): CB 15.984 15.984 18.371 -2.387 RESID 54 (A): H 8.332 8.332 7.832 0.500 RESID 55 (L): N 117.176 117.176 118.848 -1.672 RESID 55 (L): HA 3.934 3.934 3.982 -0.048 RESID 55 (L): C 176.532 176.532 178.290 -1.758 RESID 55 (L): CA 55.331 55.331 57.760 -2.429 RESID 55 (L): CB 38.428 38.428 41.550 -3.122 RESID 55 (L): H 8.195 8.195 7.717 0.478 RESID 56 (D): N 120.056 120.056 119.414 0.642 RESID 56 (D): HA 4.467 4.467 4.297 0.170 RESID 56 (D): C 176.585 176.585 178.450 -1.865 RESID 56 (D): CA 54.550 54.550 57.400 -2.850 RESID 56 (D): CB 38.305 38.305 40.958 -2.653 RESID 56 (D): H 7.806 7.806 8.501 -0.695 RESID 57 (Q): N 120.020 120.020 116.177 3.843 RESID 57 (Q): HA 4.123 4.123 4.191 -0.068 RESID 57 (Q): C 175.689 175.689 176.555 -0.866 RESID 57 (Q): CA 54.405 54.405 56.472 -2.067 RESID 57 (Q): CB 23.769 23.769 28.510 -4.741 RESID 57 (Q): H 7.661 7.661 7.830 -0.169 RESID 58 (I): N 120.644 120.644 119.046 1.598 RESID 58 (I): HA 3.576 3.576 4.125 -0.549 RESID 58 (I): C 176.237 176.237 177.128 -0.891 RESID 58 (I): CA 62.506 62.506 62.139 0.367 RESID 58 (I): CB 36.029 36.029 39.160 -3.131 RESID 58 (I): H 8.228 8.228 7.338 0.890 RESID 59 (Q): N 115.498 115.498 118.236 -2.738 RESID 59 (Q): HA 4.142 4.142 4.210 -0.068 RESID 59 (Q): C 173.781 173.781 177.253 -3.472 RESID 59 (Q): CA 53.982 53.982 57.571 -3.589 RESID 59 (Q): CB 26.611 26.611 29.413 -2.801 RESID 59 (Q): H 8.331 8.331 8.200 0.131 RESID 60 (G): N 106.623 106.623 105.691 0.932 RESID 60 (G): C 172.068 172.068 175.319 -3.251 RESID 60 (G): CA 42.873 42.873 45.416 -2.543 RESID 60 (G): H 7.611 7.611 8.393 -0.782 RESID 61 (N): N 117.691 117.691 118.678 -0.987 RESID 61 (N): HA 4.544 4.544 4.634 -0.090 RESID 61 (N): C 171.946 171.946 175.910 -3.964 RESID 61 (N): CA 51.569 51.569 54.648 -3.079 RESID 61 (N): CB 36.360 36.360 38.871 -2.511 RESID 61 (N): H 8.151 8.151 8.405 -0.254 RESID 62 (K): N 118.289 118.289 118.384 -0.095 RESID 62 (K): HA 4.328 4.328 4.558 -0.230 RESID 62 (K): C 171.773 171.773 174.709 -2.936 RESID 62 (K): CA 51.296 51.296 54.059 -2.764 RESID 62 (K): CB 34.683 34.683 35.007 -0.324 RESID 62 (K): H 7.242 7.242 7.569 -0.327 RESID 63 (D): N 119.888 119.888 119.680 0.208 RESID 63 (D): HA 4.416 4.416 4.525 -0.109 RESID 63 (D): C 174.476 174.476 176.960 -2.484 RESID 63 (D): CA 51.461 51.461 53.114 -1.653 RESID 63 (D): CB 38.515 38.515 42.097 -3.582 RESID 63 (D): H 8.230 8.230 8.246 -0.016 RESID 64 (F): N 119.789 119.789 117.694 2.095 RESID 64 (F): HA 3.816 3.816 4.683 -0.867 RESID 64 (F): CA 56.250 56.250 54.980 1.270 RESID 64 (F): CB 35.034 35.034 37.941 -2.907 RESID 64 (F): H 8.428 8.428 7.675 0.753 RESID 65 (P): HA 4.313 4.313 4.501 -0.188 RESID 65 (P): C 173.975 173.975 175.405 -1.430 RESID 65 (P): CA 60.056 60.056 62.479 -2.423 RESID 65 (P): CB 29.520 29.520 32.619 -3.099 RESID 66 (E): N 121.326 121.326 117.469 3.857 RESID 66 (E): HA 4.233 4.233 4.751 -0.518 RESID 66 (E): C 173.978 173.978 175.466 -1.488 RESID 66 (E): CA 53.531 53.531 54.807 -1.276 RESID 66 (E): CB 27.700 27.700 32.598 -4.898 RESID 66 (E): H 8.225 8.225 8.359 -0.134 RESID 67 (I): N 113.897 113.897 113.325 0.572 RESID 67 (I): HA 5.169 5.169 4.726 0.443 RESID 67 (I): C 172.791 172.791 174.746 -1.955 RESID 67 (I): CA 56.275 56.275 59.100 -2.825 RESID 67 (I): CB 39.016 39.016 41.492 -2.476 RESID 67 (I): H 8.366 8.366 8.021 0.345 RESID 68 (Q): N 121.654 121.654 122.334 -0.680 RESID 68 (Q): HA 4.519 4.519 4.680 -0.161 RESID 68 (Q): C 171.562 171.562 174.321 -2.759 RESID 68 (Q): CA 52.313 52.313 55.086 -2.773 RESID 68 (Q): CB 26.785 26.785 30.640 -3.855 RESID 68 (Q): H 8.763 8.763 8.568 0.195 RESID 69 (L): N 125.289 125.289 119.892 5.397 RESID 69 (L): HA 4.519 4.519 4.715 -0.196 RESID 69 (L): C 172.567 172.567 175.964 -3.397 RESID 69 (L): CA 51.797 51.797 53.561 -1.764 RESID 69 (L): CB 42.742 42.742 43.101 -0.359 RESID 69 (L): H 7.996 7.996 8.315 -0.319 RESID 70 (D): N 123.170 123.170 120.506 2.664 RESID 70 (D): HA 4.406 4.406 4.698 -0.292 RESID 70 (D): C 171.978 171.978 175.148 -3.170 RESID 70 (D): CA 51.682 51.682 54.393 -2.711 RESID 70 (D): CB 38.729 38.729 41.569 -2.840 RESID 70 (D): H 8.278 8.278 8.588 -0.310 RESID 71 (N): N 117.524 117.524 118.859 -1.335 RESID 71 (N): HA 4.327 4.327 4.641 -0.314 RESID 71 (N): C 171.825 171.825 174.362 -2.537 RESID 71 (N): CA 51.657 51.657 52.934 -1.277 RESID 71 (N): CB 35.230 35.230 38.908 -3.678 RESID 71 (N): H 8.372 8.372 8.432 -0.060 RESID 72 (I): N 124.515 124.515 121.070 3.445 RESID 72 (I): HA 3.929 3.929 4.275 -0.346 RESID 72 (I): C 171.607 171.607 174.273 -2.666 RESID 72 (I): CA 57.289 57.289 59.748 -2.459 RESID 72 (I): CB 38.760 38.760 41.312 -2.552 RESID 72 (I): H 7.653 7.653 7.912 -0.259 RESID 73 (D): N 125.182 125.182 123.981 1.201 RESID 73 (D): HA 4.628 4.628 4.646 -0.018 RESID 73 (D): C 173.980 173.980 176.317 -2.337 RESID 73 (D): CA 49.214 49.214 52.592 -3.378 RESID 73 (D): CB 36.902 36.902 38.997 -2.095 RESID 73 (D): H 8.382 8.382 8.838 -0.456 RESID 74 (Y): N 123.092 123.092 122.091 1.001 RESID 74 (Y): HA 3.865 3.865 3.844 0.021 RESID 74 (Y): C 173.582 173.582 177.587 -4.005 RESID 74 (Y): CA 59.486 59.486 58.110 1.376 RESID 74 (Y): CB 34.808 34.808 36.455 -1.647 RESID 74 (Y): H 7.348 7.348 7.254 0.094 RESID 75 (N): N 109.447 109.447 117.474 -8.027 RESID 75 (N): HA 4.925 4.925 4.610 0.315 RESID 75 (N): C 172.570 172.570 176.331 -3.761 RESID 75 (N): CA 52.618 52.618 55.937 -3.319 RESID 75 (N): CB 35.534 35.534 38.367 -2.833 RESID 75 (N): H 8.040 8.040 8.171 -0.131 RESID 76 (N): N 117.411 117.411 116.338 1.073 RESID 76 (N): HA 4.454 4.454 4.708 -0.254 RESID 76 (N): C 171.155 171.155 174.730 -3.575 RESID 76 (N): CA 50.934 50.934 54.049 -3.115 RESID 76 (N): CB 35.658 35.658 39.153 -3.495 RESID 76 (N): H 7.750 7.750 7.897 -0.147 RESID 77 (Y): N 116.878 116.878 120.013 -3.135 RESID 77 (Y): HA 4.354 4.354 4.595 -0.241 RESID 77 (Y): C 172.224 172.224 174.839 -2.615 RESID 77 (Y): CA 55.240 55.240 57.529 -2.289 RESID 77 (Y): CB 37.113 37.113 39.182 -2.069 RESID 77 (Y): H 7.789 7.789 7.464 0.325 RESID 78 (D): N 121.352 121.352 123.954 -2.602 RESID 78 (D): HA 4.797 4.797 4.455 0.342 RESID 78 (D): C 172.623 172.623 175.523 -2.900 RESID 78 (D): CA 53.190 53.190 57.126 -3.936 RESID 78 (D): CB 41.035 41.035 41.569 -0.534 RESID 78 (D): H 9.036 9.036 8.881 0.155 RESID 79 (L): N 123.073 123.073 115.232 7.841 RESID 79 (L): HA 5.108 5.108 5.021 0.087 RESID 79 (L): C 170.730 170.730 174.395 -3.665 RESID 79 (L): CA 51.257 51.257 53.796 -2.539 RESID 79 (L): CB 42.284 42.284 46.090 -3.807 RESID 79 (L): H 7.877 7.877 7.379 0.498 RESID 80 (I): N 126.348 126.348 122.668 3.680 RESID 80 (I): HA 5.069 5.069 4.815 0.254 RESID 80 (I): C 171.584 171.584 174.827 -3.243 RESID 80 (I): CA 57.415 57.415 60.008 -2.593 RESID 80 (I): CB 37.998 37.998 40.161 -2.163 RESID 80 (I): H 8.704 8.704 8.635 0.069 RESID 81 (L): N 126.303 126.303 127.932 -1.629 RESID 81 (L): HA 5.123 5.123 4.968 0.155 RESID 81 (L): C 172.779 172.779 175.784 -3.005 RESID 81 (L): CA 49.509 49.509 54.315 -4.806 RESID 81 (L): CB 41.715 41.715 43.512 -1.797 RESID 81 (L): H 9.202 9.202 8.950 0.252 RESID 82 (I): N 120.931 120.931 121.302 -0.371 RESID 82 (I): HA 4.847 4.847 4.761 0.086 RESID 82 (I): C 172.796 172.796 174.155 -1.359 RESID 82 (I): CA 56.881 56.881 59.903 -3.022 RESID 82 (I): CB 37.797 37.797 42.625 -4.828 RESID 82 (I): H 8.846 8.846 9.025 -0.179 RESID 83 (G): N 120.905 120.905 111.272 9.633 RESID 83 (G): CA 40.557 40.557 42.884 -2.327 RESID 83 (G): H 9.558 9.558 7.921 1.637 RESID 84 (S): N 116.601 116.601 117.136 -0.535 RESID 84 (S): HA 5.476 5.476 5.115 0.361 RESID 84 (S): CA 51.324 51.324 54.782 -3.458 RESID 84 (S): CB 64.271 64.271 64.806 -0.535 RESID 84 (S): H 7.533 7.533 7.532 0.001 RESID 85 (P): HA 5.163 5.163 4.554 0.609 RESID 85 (P): C 175.590 175.590 176.419 -0.829 RESID 85 (P): CA 58.883 58.883 62.556 -3.673 RESID 85 (P): CB 30.474 30.474 32.767 -2.293 RESID 86 (V): N 116.295 116.295 117.953 -1.658 RESID 86 (V): HA 3.821 3.821 4.540 -0.719 RESID 86 (V): C 172.692 172.692 175.438 -2.746 RESID 86 (V): CA 59.812 59.812 60.775 -0.963 RESID 86 (V): CB 30.083 30.083 33.939 -3.856 RESID 86 (V): H 7.246 7.246 7.737 -0.491 RESID 87 (W): N 131.042 131.042 125.014 6.028 RESID 87 (W): HA 4.311 4.311 4.766 -0.455 RESID 87 (W): C 173.323 173.323 176.119 -2.796 RESID 87 (W): CA 50.887 50.887 55.989 -5.102 RESID 87 (W): CB 27.310 27.310 33.270 -5.960 RESID 87 (W): H 9.555 9.555 8.867 0.688 RESID 88 (S): N 122.660 122.660 117.027 5.633 RESID 88 (S): HA 4.582 4.582 4.237 0.345 RESID 88 (S): C 172.096 172.096 175.482 -3.386 RESID 88 (S): CA 55.391 55.391 60.443 -5.052 RESID 88 (S): CB 57.813 57.813 61.858 -4.045 RESID 88 (S): H 10.257 10.257 9.035 1.222 RESID 89 (G): N 128.381 128.381 113.212 15.169 RESID 89 (G): CA 42.629 42.629 45.988 -3.359 RESID 89 (G): H 6.372 6.372 8.593 -2.221 RESID 90 (Y): N 120.345 120.345 116.469 3.876 RESID 90 (Y): HA 4.189 4.189 5.036 -0.847 RESID 90 (Y): CA 53.549 53.549 53.052 0.497 RESID 90 (Y): CB 37.195 37.195 37.487 -0.292 RESID 90 (Y): H 8.113 8.113 7.437 0.676 RESID 91 (P): HA 4.834 4.834 4.771 0.063 RESID 91 (P): C 170.911 170.911 177.313 -6.402 RESID 91 (P): CA 58.835 58.835 62.504 -3.669 RESID 91 (P): CB 26.070 26.070 32.718 -6.647 RESID 92 (A): N 120.629 120.629 124.706 -4.077 RESID 92 (A): HA 3.619 3.619 3.818 -0.199 RESID 92 (A): C 176.782 176.782 176.904 -0.122 RESID 92 (A): CA 49.417 49.417 51.052 -1.635 RESID 92 (A): CB 15.516 15.516 16.940 -1.424 RESID 92 (A): H 7.554 7.554 8.798 -1.244 RESID 93 (T): N 112.558 112.558 109.968 2.590 RESID 93 (T): CB 64.173 64.173 67.270 -3.097 RESID 93 (T): H 6.730 6.730 7.822 -1.092 RESID 94 (P): HA 3.859 3.859 4.587 -0.728 RESID 94 (P): C 173.309 173.309 176.482 -3.173 RESID 94 (P): CA 63.063 63.063 64.377 -1.314 RESID 94 (P): CB 29.279 29.279 32.043 -2.764 RESID 95 (I): N 111.014 111.014 116.740 -5.726 RESID 95 (I): HA 3.605 3.605 4.454 -0.849 RESID 95 (I): C 174.302 174.302 176.971 -2.669 RESID 95 (I): CA 57.181 57.181 59.391 -2.210 RESID 95 (I): CB 31.783 31.783 36.601 -4.818 RESID 95 (I): H 7.995 7.995 8.051 -0.056 RESID 96 (K): N 123.208 123.208 122.872 0.336 RESID 96 (K): HA 3.092 3.092 4.036 -0.944 RESID 96 (K): C 174.451 174.451 178.199 -3.748 RESID 96 (K): CA 57.041 57.041 59.563 -2.522 RESID 96 (K): CB 28.747 28.747 31.859 -3.112 RESID 96 (K): H 6.928 6.928 7.508 -0.580 RESID 97 (T): N 113.320 113.320 114.484 -1.164 RESID 97 (T): HA 3.436 3.436 4.121 -0.685 RESID 97 (T): C 173.221 173.221 176.645 -3.424 RESID 97 (T): CA 62.710 62.710 65.847 -3.137 RESID 97 (T): CB 65.562 65.562 68.351 -2.789 RESID 97 (T): H 6.325 6.325 8.289 -1.964 RESID 98 (L): N 120.963 120.963 121.656 -0.693 RESID 98 (L): HA 3.625 3.625 4.093 -0.468 RESID 98 (L): C 174.713 174.713 178.838 -4.125 RESID 98 (L): CA 55.514 55.514 57.662 -2.148 RESID 98 (L): CB 39.728 39.728 41.906 -2.178 RESID 98 (L): H 7.536 7.536 7.767 -0.231 RESID 99 (L): N 118.859 118.859 117.646 1.213 RESID 99 (L): HA 3.672 3.672 3.970 -0.298 RESID 99 (L): C 177.458 177.458 178.066 -0.608 RESID 99 (L): CA 55.145 55.145 58.670 -3.525 RESID 99 (L): CB 38.857 38.857 41.265 -2.408 RESID 99 (L): H 8.179 8.179 8.074 0.105 RESID 100 (D): N 118.703 118.703 117.479 1.224 RESID 100 (D): HA 4.221 4.221 4.312 -0.091 RESID 100 (D): C 176.472 176.472 179.081 -2.609 RESID 100 (D): CA 54.307 54.307 57.472 -3.165 RESID 100 (D): CB 37.358 37.358 40.477 -3.119 RESID 100 (D): H 7.867 7.867 8.111 -0.244 RESID 101 (Q): N 117.829 117.829 119.487 -1.658 RESID 101 (Q): HA 4.200 4.200 4.116 0.084 RESID 101 (Q): C 174.508 174.508 178.615 -4.107 RESID 101 (Q): CA 54.688 54.688 58.453 -3.765 RESID 101 (Q): CB 25.597 25.597 28.920 -3.323 RESID 101 (Q): H 7.597 7.597 7.685 -0.088 RESID 102 (M): N 118.406 118.406 117.544 0.862 RESID 102 (M): HA 3.864 3.864 4.714 -0.850 RESID 102 (M): C 172.820 172.820 177.464 -4.644 RESID 102 (M): CA 53.298 53.298 57.958 -4.660 RESID 102 (M): CB 31.207 31.207 32.411 -1.204 RESID 102 (M): H 7.434 7.434 8.545 -1.111 RESID 103 (K): N 115.889 115.889 119.836 -3.947 RESID 103 (K): HA 3.919 3.919 3.963 -0.044 RESID 103 (K): C 173.938 173.938 177.318 -3.380 RESID 103 (K): CA 56.437 56.437 58.544 -2.107 RESID 103 (K): CB 29.263 29.263 31.718 -2.455 RESID 103 (K): H 6.881 6.881 7.492 -0.611 RESID 104 (N): N 114.951 114.951 115.022 -0.071 RESID 104 (N): HA 4.731 4.731 4.420 0.311 RESID 104 (N): C 172.617 172.617 175.622 -3.005 RESID 104 (N): CA 50.266 50.266 54.487 -4.221 RESID 104 (N): CB 35.783 35.783 38.624 -2.841 RESID 104 (N): H 8.493 8.493 7.347 1.146 RESID 105 (Y): N 122.680 122.680 119.155 3.525 RESID 105 (Y): HA 4.562 4.562 4.711 -0.149 RESID 105 (Y): CA 55.433 55.433 56.848 -1.415 RESID 105 (Y): CB 35.832 35.832 40.340 -4.508 RESID 105 (Y): H 8.217 8.217 7.667 0.550 RESID 106 (R): N 128.872 128.872 122.851 6.021 RESID 106 (R): HA 4.265 4.265 4.754 -0.489 RESID 106 (R): CA 52.982 52.982 55.625 -2.643 RESID 106 (R): CB 28.130 28.130 31.038 -2.908 RESID 106 (R): H 8.801 8.801 8.975 -0.174 RESID 107 (G): CA 42.401 42.401 44.988 -2.587 RESID 108 (E): N 117.000 117.000 119.549 -2.549 RESID 108 (E): HA 4.626 4.626 5.073 -0.447 RESID 108 (E): C 174.125 174.125 176.040 -1.915 RESID 108 (E): CA 53.788 53.788 54.895 -1.107 RESID 108 (E): CB 30.440 30.440 31.573 -1.133 RESID 108 (E): H 7.514 7.514 8.048 -0.534 RESID 109 (V): N 123.398 123.398 121.328 2.070 RESID 109 (V): HA 5.337 5.337 4.738 0.599 RESID 109 (V): C 170.606 170.606 174.128 -3.522 RESID 109 (V): CA 57.280 57.280 61.455 -4.175 RESID 109 (V): CB 32.657 32.657 33.428 -0.770 RESID 109 (V): H 8.942 8.942 8.272 0.670 RESID 110 (A): N 127.905 127.905 129.673 -1.768 RESID 110 (A): HA 4.627 4.627 4.762 -0.135 RESID 110 (A): C 173.195 173.195 175.579 -2.384 RESID 110 (A): CA 47.346 47.346 49.434 -2.088 RESID 110 (A): CB 18.325 18.325 21.720 -3.395 RESID 110 (A): H 8.776 8.776 8.271 0.505 RESID 111 (S): N 110.523 110.523 116.122 -5.599 RESID 111 (S): HA 5.562 5.562 5.450 0.112 RESID 111 (S): C 170.719 170.719 173.968 -3.249 RESID 111 (S): CA 51.314 51.314 56.032 -4.718 RESID 111 (S): CB 61.907 61.907 63.916 -2.009 RESID 111 (S): H 7.480 7.480 8.117 -0.637 RESID 112 (F): N 125.567 125.567 122.005 3.562 RESID 112 (F): HA 6.356 6.356 5.349 1.007 RESID 112 (F): C 169.536 169.536 173.720 -4.184 RESID 112 (F): CA 50.371 50.371 55.923 -5.552 RESID 112 (F): CB 39.788 39.788 41.199 -1.411 RESID 112 (F): H 7.848 7.848 8.449 -0.601 RESID 113 (F): N 115.065 115.065 116.056 -0.991 RESID 113 (F): HA 6.104 6.104 5.662 0.442 RESID 113 (F): C 173.006 173.006 175.340 -2.334 RESID 113 (F): CA 50.262 50.262 56.487 -6.225 RESID 113 (F): CB 38.749 38.749 44.362 -5.613 RESID 113 (F): H 7.361 7.361 8.716 -1.355 RESID 114 (T): N 108.014 108.014 111.553 -3.539 RESID 114 (T): HA 4.999 4.999 4.883 0.116 RESID 114 (T): C 169.874 169.874 173.319 -3.445 RESID 114 (T): CA 56.500 56.500 61.164 -4.664 RESID 114 (T): CB 68.809 68.809 70.590 -1.781 RESID 114 (T): H 7.867 7.867 8.499 -0.632 RESID 115 (S): N 115.049 115.049 120.264 -5.215 RESID 115 (S): HA 5.613 5.613 4.643 0.970 RESID 115 (S): C 171.247 171.247 173.515 -2.268 RESID 115 (S): CA 54.830 54.830 56.776 -1.946 RESID 115 (S): CB 63.992 63.992 65.143 -1.151 RESID 115 (S): H 8.970 8.970 8.348 0.622 RESID 116 (A): N 122.671 122.671 124.074 -1.403 RESID 116 (A): HA 4.985 4.985 4.631 0.354 RESID 116 (A): C 176.180 176.180 177.544 -1.364 RESID 116 (A): CA 49.200 49.200 51.607 -2.407 RESID 116 (A): CB 15.995 15.995 18.488 -2.493 RESID 116 (A): H 8.963 8.963 8.577 0.386 RESID 117 (G): N 107.387 107.387 110.028 -2.641 RESID 117 (G): C 172.528 172.528 174.424 -1.896 RESID 117 (G): CA 43.732 43.732 45.253 -1.521 RESID 117 (G): H 9.340 9.340 8.492 0.848 RESID 118 (T): N 113.481 113.481 112.811 0.670 RESID 118 (T): HA 4.651 4.651 4.658 -0.007 RESID 118 (T): C 172.067 172.067 173.730 -1.663 RESID 118 (T): CA 57.357 57.357 59.957 -2.600 RESID 118 (T): CB 69.475 69.475 71.457 -1.982 RESID 118 (T): H 9.373 9.373 7.476 1.897 RESID 119 (N): N 113.202 113.202 116.097 -2.895 RESID 119 (N): HA 4.618 4.618 4.056 0.562 RESID 119 (N): C 173.114 173.114 175.790 -2.676 RESID 119 (N): CA 51.684 51.684 54.161 -2.477 RESID 119 (N): CB 33.730 33.730 36.826 -3.096 RESID 119 (N): H 8.908 8.908 8.907 0.001 RESID 120 (H): N 117.315 117.315 115.675 1.640 RESID 120 (H): HA 3.786 3.786 3.776 0.010 RESID 120 (H): C 174.381 174.381 176.598 -2.217 RESID 120 (H): CA 54.516 54.516 58.762 -4.246 RESID 120 (H): CB 26.504 26.504 29.318 -2.814 RESID 120 (H): H 8.074 8.074 8.268 -0.194 RESID 121 (K): N 118.678 118.678 118.947 -0.269 RESID 121 (K): HA 3.834 3.834 3.892 -0.058 RESID 121 (K): C 176.564 176.564 178.275 -1.711 RESID 121 (K): CA 57.295 57.295 58.691 -1.396 RESID 121 (K): CB 28.942 28.942 31.859 -2.917 RESID 121 (K): H 8.336 8.336 7.458 0.878 RESID 122 (A): N 122.146 122.146 122.355 -0.209 RESID 122 (A): HA 3.695 3.695 4.030 -0.335 RESID 122 (A): C 175.163 175.163 179.964 -4.801 RESID 122 (A): CA 51.692 51.692 54.878 -3.186 RESID 122 (A): CB 15.718 15.718 17.842 -2.124 RESID 122 (A): H 7.584 7.584 7.284 0.300 RESID 123 (Y): N 119.730 119.730 117.020 2.710 RESID 123 (Y): HA 3.153 3.153 4.106 -0.953 RESID 123 (Y): C 174.340 174.340 178.670 -4.330 RESID 123 (Y): CA 60.398 60.398 59.310 1.088 RESID 123 (Y): CB 34.663 34.663 36.948 -2.285 RESID 123 (Y): H 7.317 7.317 7.656 -0.339 RESID 124 (V): N 118.649 118.649 118.194 0.455 RESID 124 (V): HA 3.202 3.202 3.717 -0.515 RESID 124 (V): C 175.603 175.603 178.437 -2.834 RESID 124 (V): CA 64.680 64.680 66.284 -1.604 RESID 124 (V): CB 29.289 29.289 30.582 -1.293 RESID 124 (V): H 7.799 7.799 7.575 0.224 RESID 125 (S): N 114.475 114.475 116.119 -1.644 RESID 125 (S): HA 4.032 4.032 4.152 -0.120 RESID 125 (S): C 174.849 174.849 176.783 -1.934 RESID 125 (S): CA 59.002 59.002 62.651 -3.649 RESID 125 (S): CB 59.613 59.613 62.972 -3.359 RESID 125 (S): H 7.766 7.766 8.228 -0.462 RESID 126 (H): N 119.326 119.326 121.615 -2.289 RESID 126 (H): HA 4.127 4.127 4.347 -0.220 RESID 126 (H): C 172.865 172.865 177.681 -4.816 RESID 126 (H): CA 55.706 55.706 59.911 -4.205 RESID 126 (H): CB 25.993 25.993 30.549 -4.556 RESID 126 (H): H 8.569 8.569 8.308 0.261 RESID 127 (F): N 121.044 121.044 119.833 1.211 RESID 127 (F): HA 3.174 3.174 4.358 -1.184 RESID 127 (F): C 173.378 173.378 176.236 -2.858 RESID 127 (F): CA 60.867 60.867 61.348 -0.481 RESID 127 (F): CB 36.054 36.054 39.217 -3.163 RESID 127 (F): H 9.139 9.139 8.744 0.395 RESID 128 (N): N 114.893 114.893 117.155 -2.262 RESID 128 (N): HA 4.040 4.040 4.291 -0.251 RESID 128 (N): C 175.230 175.230 177.444 -2.214 RESID 128 (N): CA 54.300 54.300 55.974 -1.674 RESID 128 (N): CB 36.171 36.171 38.786 -2.615 RESID 128 (N): H 7.774 7.774 7.992 -0.218 RESID 129 (E): N 119.804 119.804 120.713 -0.909 RESID 129 (E): HA 4.040 4.040 3.772 0.268 RESID 129 (E): C 177.052 177.052 177.736 -0.684 RESID 129 (E): CA 56.730 56.730 59.191 -2.461 RESID 129 (E): CB 27.196 27.196 29.411 -2.215 RESID 129 (E): H 7.577 7.577 7.340 0.237 RESID 130 (W): N 120.979 120.979 116.991 3.988 RESID 130 (W): HA 4.457 4.457 4.379 0.078 RESID 130 (W): C 174.329 174.329 174.829 -0.500 RESID 130 (W): CA 54.688 54.688 56.382 -1.694 RESID 130 (W): CB 26.991 26.991 28.122 -1.131 RESID 130 (W): H 8.225 8.225 7.278 0.947 RESID 131 (A): N 120.450 120.450 119.172 1.278 RESID 131 (A): HA 3.936 3.936 4.204 -0.268 RESID 131 (A): C 172.487 172.487 175.369 -2.882 RESID 131 (A): CA 48.434 48.434 51.520 -3.086 RESID 131 (A): CB 16.288 16.288 19.579 -3.291 RESID 131 (A): H 8.081 8.081 6.828 1.253 RESID 132 (D): N 117.813 117.813 121.413 -3.600 RESID 132 (D): HA 4.208 4.208 4.519 -0.311 RESID 132 (D): C 173.804 173.804 176.407 -2.603 RESID 132 (D): CA 54.181 54.181 54.617 -0.436 RESID 132 (D): CB 39.321 39.321 39.813 -0.492 RESID 132 (D): H 6.772 6.772 7.463 -0.691 RESID 133 (G): N 115.052 115.052 112.156 2.896 RESID 133 (G): C 172.078 172.078 174.014 -1.936 RESID 133 (G): CA 42.420 42.420 44.909 -2.489 RESID 133 (G): H 8.626 8.626 7.909 0.717 RESID 134 (L): N 120.063 120.063 123.860 -3.797 RESID 134 (L): HA 4.472 4.472 4.512 -0.040 RESID 134 (L): C 174.079 174.079 176.656 -2.577 RESID 134 (L): CA 50.964 50.964 54.278 -3.314 RESID 134 (L): CB 40.370 40.370 42.140 -1.770 RESID 134 (L): H 8.094 8.094 7.693 0.401 RESID 135 (N): N 119.292 119.292 123.661 -4.369 RESID 135 (N): HA 4.623 4.623 4.594 0.029 RESID 135 (N): C 170.527 170.527 174.258 -3.731 RESID 135 (N): CA 49.002 49.002 53.327 -4.325 RESID 135 (N): CB 33.560 33.560 38.054 -4.494 RESID 135 (N): H 8.513 8.513 8.731 -0.218 RESID 136 (V): N 125.412 125.412 124.520 0.892 RESID 136 (V): HA 4.606 4.606 4.555 0.051 RESID 136 (V): C 175.420 175.420 175.770 -0.350 RESID 136 (V): CA 58.382 58.382 60.438 -2.056 RESID 136 (V): CB 29.247 29.247 33.471 -4.224 RESID 136 (V): H 7.648 7.648 7.737 -0.089 RESID 137 (I): N 121.881 121.881 121.086 0.795 RESID 137 (I): HA 4.433 4.433 4.169 0.264 RESID 137 (I): C 173.906 173.906 175.221 -1.315 RESID 137 (I): CA 58.978 58.978 61.036 -2.058 RESID 137 (I): CB 36.196 36.196 37.868 -1.672 RESID 137 (I): H 9.139 9.139 8.262 0.877 RESID 138 (G): N 108.226 108.226 106.712 1.514 RESID 138 (G): CA 43.391 43.391 45.080 -1.689 RESID 138 (G): H 6.645 6.645 7.256 -0.611 RESID 139 (V): N 119.408 119.408 119.882 -0.474 RESID 139 (V): HA 5.357 5.357 5.103 0.254 RESID 139 (V): C 172.327 172.327 175.630 -3.303 RESID 139 (V): CA 58.267 58.267 61.665 -3.398 RESID 139 (V): CB 32.743 32.743 33.175 -0.432 RESID 139 (V): H 8.092 8.092 8.533 -0.441 RESID 140 (A): N 127.415 127.415 131.948 -4.533 RESID 140 (A): HA 4.445 4.445 5.045 -0.600 RESID 140 (A): C 170.718 170.718 175.643 -4.925 RESID 140 (A): CA 48.900 48.900 50.899 -1.999 RESID 140 (A): CB 21.059 21.059 22.141 -1.082 RESID 140 (A): H 9.093 9.093 9.233 -0.140 RESID 141 (R): N 119.287 119.287 118.152 1.135 RESID 141 (R): HA 2.487 2.487 5.013 -2.526 RESID 141 (R): C 173.375 173.375 175.391 -2.016 RESID 141 (R): CA 51.884 51.884 54.867 -2.983 RESID 141 (R): CB 28.684 28.684 33.370 -4.686 RESID 141 (R): H 7.620 7.620 8.451 -0.831 RESID 142 (D): N 125.999 125.999 120.372 5.627 RESID 142 (D): HA 3.724 3.724 4.284 -0.560 RESID 142 (D): C 169.292 169.292 176.360 -7.068 RESID 142 (D): CA 53.338 53.338 56.540 -3.202 RESID 142 (D): CB 36.677 36.677 40.370 -3.693 RESID 142 (D): H 9.482 9.482 9.303 0.179 RESID 143 (D): N 119.293 119.293 119.829 -0.536 RESID 143 (D): HA 4.306 4.306 4.257 0.049 RESID 143 (D): C 175.686 175.686 177.508 -1.822 RESID 143 (D): CA 48.905 48.905 54.595 -5.690 RESID 143 (D): CB 36.312 36.312 39.911 -3.599 RESID 143 (D): H 8.108 8.108 8.454 -0.346 RESID 144 (S): N 115.303 115.303 117.188 -1.885 RESID 144 (S): HA 3.740 3.740 4.065 -0.325 RESID 144 (S): C 172.925 172.925 175.184 -2.259 RESID 144 (S): CA 59.213 59.213 61.127 -1.914 RESID 144 (S): CB 60.806 60.806 63.034 -2.228 RESID 144 (S): H 7.642 7.642 7.749 -0.107 RESID 145 (E): N 119.523 119.523 117.519 2.004 RESID 145 (E): HA 4.306 4.306 4.220 0.086 RESID 145 (E): CA 52.039 52.039 55.396 -3.357 RESID 145 (E): CB 26.800 26.800 29.334 -2.534 RESID 145 (E): H 7.771 7.771 7.906 -0.135 RESID 146 (V): N 118.683 118.683 120.929 -2.246 RESID 146 (V): HA 2.941 2.941 3.587 -0.646 RESID 146 (V): C 174.591 174.591 175.754 -1.163 RESID 146 (V): CA 63.932 63.932 65.731 -1.799 RESID 146 (V): CB 29.047 29.047 31.850 -2.803 RESID 146 (V): H 6.352 6.352 7.160 -0.808 RESID 147 (D): N 119.312 119.312 116.309 3.003 RESID 147 (D): HA 4.055 4.055 4.360 -0.305 RESID 147 (D): C 174.783 174.783 177.649 -2.866 RESID 147 (D): CA 54.241 54.241 56.666 -2.425 RESID 147 (D): CB 37.233 37.233 40.964 -3.731 RESID 147 (D): H 8.370 8.370 8.556 -0.186 RESID 148 (K): N 119.342 119.342 116.750 2.592 RESID 148 (K): HA 3.937 3.937 4.484 -0.547 RESID 148 (K): C 176.384 176.384 178.810 -2.426 RESID 148 (K): CA 55.706 55.706 57.321 -1.615 RESID 148 (K): CB 29.511 29.511 33.092 -3.581 RESID 148 (K): H 7.040 7.040 7.613 -0.573 RESID 149 (W): N 118.258 118.258 120.574 -2.316 RESID 149 (W): HA 4.591 4.591 4.801 -0.210 RESID 149 (W): C 174.212 174.212 175.887 -1.675 RESID 149 (W): CA 53.745 53.745 55.968 -2.223 RESID 149 (W): CB 26.940 26.940 27.369 -0.429 RESID 149 (W): H 7.811 7.811 8.484 -0.673 RESID 150 (S): N 109.618 109.618 112.407 -2.789 RESID 150 (S): HA 4.234 4.234 4.665 -0.431 RESID 150 (S): C 170.189 170.189 174.509 -4.320 RESID 150 (S): CA 56.695 56.695 57.499 -0.804 RESID 150 (S): CB 61.935 61.935 64.028 -2.093 RESID 150 (S): H 7.793 7.793 7.493 0.300 N HA C CA CB H RESID 4 (K): 1.566 -0.323 0.270 -1.777 -2.870 0.783 RESID 5 (K): 10.295 0.016 0.607 -0.826 -5.344 1.713 RESID 6 (T): 10.579 0.714 -3.120 -1.432 -1.592 0.116 RESID 7 (L): 2.680 0.029 -4.169 -4.803 -3.233 0.195 RESID 8 (I): 2.919 0.165 -3.326 -3.449 -2.706 1.223 RESID 9 (L): -1.867 0.610 -1.562 -4.352 0.076 0.254 RESID 10 (Y): -9.371 0.147 -4.952 -0.556 -2.711 -1.186 RESID 11 (Y): -2.062 -0.286 -4.730 -0.305 0.639 -0.921 RESID 12 (S): -6.602 0.530 -3.863 -3.160 0.547 -0.595 RESID 13 (W): 5.309 0.875 -0.911 -2.104 -1.984 1.995 RESID 14 (S): 3.422 -0.304 -1.193 -4.175 -3.659 1.396 RESID 15 (G): 2.048 ----- ----- -1.194 ----- -0.938 RESID 16 (E): 6.618 0.006 ----- -2.871 -2.723 2.670 RESID 17 (T): 8.862 -0.158 -3.738 -1.220 -4.466 2.999 RESID 18 (K): -3.306 -1.574 -5.433 -2.544 -2.641 -1.175 RESID 19 (K): -0.126 -0.273 ----- -1.327 -2.532 -0.850 RESID 20 (M): 1.596 -0.011 -3.110 -3.213 -6.149 -0.148 RESID 21 (A): 0.597 -0.395 -2.702 -3.022 -1.299 0.851 RESID 22 (E): -0.523 -0.215 -2.246 -2.766 -2.833 0.102 RESID 23 (K): 3.174 -0.173 -1.611 -2.015 -2.527 -0.117 RESID 24 (I): 3.664 -0.205 -2.386 -1.991 -2.863 1.265 RESID 25 (N): 0.072 -0.066 -4.021 -4.205 -0.500 -0.078 RESID 26 (S): -1.917 -0.148 -3.148 -2.921 -2.435 -0.925 RESID 27 (E): 0.736 -0.228 -3.441 -2.142 -3.936 -0.101 RESID 28 (I): -0.727 0.239 -4.029 -3.834 -3.018 -0.108 RESID 29 (K): 8.455 -0.127 -2.665 -1.515 -3.278 0.011 RESID 30 (D): -0.342 -0.104 -3.446 -1.014 -2.779 0.300 RESID 31 (S): -4.513 -0.081 -2.804 -2.270 -3.087 -0.151 RESID 32 (E): 2.065 0.166 -3.563 -2.898 -2.185 -0.028 RESID 33 (L): 3.092 0.807 -2.248 -2.439 -0.379 0.085 RESID 34 (K): 2.696 -0.287 -4.744 -1.527 -2.167 0.531 RESID 35 (E): 2.965 -2.170 -1.784 -2.227 -4.300 -0.534 RESID 36 (V): 8.778 -1.031 -2.976 -1.127 -6.005 0.269 RESID 37 (K): 2.192 0.508 -0.733 -1.515 -2.735 -1.370 RESID 38 (V): -3.033 0.519 -1.841 -2.687 -2.145 0.582 RESID 39 (S): 2.916 -0.329 -0.795 -1.953 -3.226 0.369 RESID 40 (E): 8.016 -0.268 -1.641 -0.423 -3.038 0.501 RESID 41 (G): 3.222 ----- -2.977 -2.574 ----- 0.803 RESID 42 (T): 1.362 -0.384 -2.957 0.545 -2.872 -0.121 RESID 43 (F): 0.098 0.191 -2.777 -3.205 -2.255 1.068 RESID 44 (D): 2.405 -0.013 ----- -2.169 0.216 -0.772 RESID 45 (A): 2.623 -0.479 -1.730 -0.778 -2.515 0.146 RESID 46 (D): 0.306 0.174 -0.731 -3.000 -0.689 1.504 RESID 47 (M): 12.723 -1.449 -2.110 1.173 -4.723 1.215 RESID 48 (Y): 3.415 -1.009 ----- 0.365 -4.778 -0.635 RESID 49 (K): 0.724 -0.031 ----- -3.198 -3.023 0.058 RESID 50 (T): 7.490 -0.489 ----- -0.518 -1.826 -0.583 RESID 51 (S): -2.305 -0.365 ----- -2.556 -2.832 -0.917 RESID 52 (D): -2.707 -0.215 ----- -2.826 -3.236 -0.210 RESID 53 (I): 1.383 0.169 -2.581 -3.107 -1.196 0.033 RESID 54 (A): 0.543 0.476 -1.326 -2.761 -2.387 0.500 RESID 55 (L): -1.672 -0.048 -1.758 -2.429 -3.122 0.478 RESID 56 (D): 0.642 0.170 -1.865 -2.850 -2.653 -0.695 RESID 57 (Q): 3.843 -0.068 -0.866 -2.067 -4.741 -0.169 RESID 58 (I): 1.598 -0.549 -0.891 0.367 -3.131 0.890 RESID 59 (Q): -2.738 -0.068 -3.472 -3.589 -2.801 0.131 RESID 60 (G): 0.932 ----- -3.251 -2.543 ----- -0.782 RESID 61 (N): -0.987 -0.090 -3.964 -3.079 -2.511 -0.254 RESID 62 (K): -0.095 -0.230 -2.936 -2.764 -0.324 -0.327 RESID 63 (D): 0.208 -0.109 -2.484 -1.653 -3.582 -0.016 RESID 64 (F): 2.095 -0.867 ----- 1.270 -2.907 0.753 RESID 65 (P): ----- -0.188 -1.430 -2.423 -3.099 ----- RESID 66 (E): 3.857 -0.518 -1.488 -1.276 -4.898 -0.134 RESID 67 (I): 0.572 0.443 -1.955 -2.825 -2.476 0.345 RESID 68 (Q): -0.680 -0.161 -2.759 -2.773 -3.855 0.195 RESID 69 (L): 5.397 -0.196 -3.397 -1.764 -0.359 -0.319 RESID 70 (D): 2.664 -0.292 -3.170 -2.711 -2.840 -0.310 RESID 71 (N): -1.335 -0.314 -2.537 -1.277 -3.678 -0.060 RESID 72 (I): 3.445 -0.346 -2.666 -2.459 -2.552 -0.259 RESID 73 (D): 1.201 -0.018 -2.337 -3.378 -2.095 -0.456 RESID 74 (Y): 1.001 0.021 -4.005 1.376 -1.647 0.094 RESID 75 (N): -8.027 0.315 -3.761 -3.319 -2.833 -0.131 RESID 76 (N): 1.073 -0.254 -3.575 -3.115 -3.495 -0.147 RESID 77 (Y): -3.135 -0.241 -2.615 -2.289 -2.069 0.325 RESID 78 (D): -2.602 0.342 -2.900 -3.936 -0.534 0.155 RESID 79 (L): 7.841 0.087 -3.665 -2.539 -3.807 0.498 RESID 80 (I): 3.680 0.254 -3.243 -2.593 -2.163 0.069 RESID 81 (L): -1.629 0.155 -3.005 -4.806 -1.797 0.252 RESID 82 (I): -0.371 0.086 -1.359 -3.022 -4.828 -0.179 RESID 83 (G): 9.633 ----- ----- -2.327 ----- 1.637 RESID 84 (S): -0.535 0.361 ----- -3.458 -0.535 0.001 RESID 85 (P): ----- 0.609 -0.829 -3.673 -2.293 ----- RESID 86 (V): -1.658 -0.719 -2.746 -0.963 -3.856 -0.491 RESID 87 (W): 6.028 -0.455 -2.796 -5.102 -5.960 0.688 RESID 88 (S): 5.633 0.345 -3.386 -5.052 -4.045 1.222 RESID 89 (G): 15.169 ----- ----- -3.359 ----- -2.221 RESID 90 (Y): 3.876 -0.847 ----- 0.497 -0.292 0.676 RESID 91 (P): ----- 0.063 -6.402 -3.669 -6.647 ----- RESID 92 (A): -4.077 -0.199 -0.122 -1.635 -1.424 -1.244 RESID 93 (T): 2.590 ----- ----- ----- -3.097 -1.092 RESID 94 (P): ----- -0.728 -3.173 -1.314 -2.764 ----- RESID 95 (I): -5.726 -0.849 -2.669 -2.210 -4.818 -0.056 RESID 96 (K): 0.336 -0.944 -3.748 -2.522 -3.112 -0.580 RESID 97 (T): -1.164 -0.685 -3.424 -3.137 -2.789 -1.964 RESID 98 (L): -0.693 -0.468 -4.125 -2.148 -2.178 -0.231 RESID 99 (L): 1.213 -0.298 -0.608 -3.525 -2.408 0.105 RESID 100 (D): 1.224 -0.091 -2.609 -3.165 -3.119 -0.244 RESID 101 (Q): -1.658 0.084 -4.107 -3.765 -3.323 -0.088 RESID 102 (M): 0.862 -0.850 -4.644 -4.660 -1.204 -1.111 RESID 103 (K): -3.947 -0.044 -3.380 -2.107 -2.455 -0.611 RESID 104 (N): -0.071 0.311 -3.005 -4.221 -2.841 1.146 RESID 105 (Y): 3.525 -0.149 ----- -1.415 -4.508 0.550 RESID 106 (R): 6.021 -0.489 ----- -2.643 -2.908 -0.174 RESID 107 (G): ----- ----- ----- -2.587 ----- ----- RESID 108 (E): -2.549 -0.447 -1.915 -1.107 -1.133 -0.534 RESID 109 (V): 2.070 0.599 -3.522 -4.175 -0.770 0.670 RESID 110 (A): -1.768 -0.135 -2.384 -2.088 -3.395 0.505 RESID 111 (S): -5.599 0.112 -3.249 -4.718 -2.009 -0.637 RESID 112 (F): 3.562 1.007 -4.184 -5.552 -1.411 -0.601 RESID 113 (F): -0.991 0.442 -2.334 -6.225 -5.613 -1.355 RESID 114 (T): -3.539 0.116 -3.445 -4.664 -1.781 -0.632 RESID 115 (S): -5.215 0.970 -2.268 -1.946 -1.151 0.622 RESID 116 (A): -1.403 0.354 -1.364 -2.407 -2.493 0.386 RESID 117 (G): -2.641 ----- -1.896 -1.521 ----- 0.848 RESID 118 (T): 0.670 -0.007 -1.663 -2.600 -1.982 1.897 RESID 119 (N): -2.895 0.562 -2.676 -2.477 -3.096 0.001 RESID 120 (H): 1.640 0.010 -2.217 -4.246 -2.814 -0.194 RESID 121 (K): -0.269 -0.058 -1.711 -1.396 -2.917 0.878 RESID 122 (A): -0.209 -0.335 -4.801 -3.186 -2.124 0.300 RESID 123 (Y): 2.710 -0.953 -4.330 1.088 -2.285 -0.339 RESID 124 (V): 0.455 -0.515 -2.834 -1.604 -1.293 0.224 RESID 125 (S): -1.644 -0.120 -1.934 -3.649 -3.359 -0.462 RESID 126 (H): -2.289 -0.220 -4.816 -4.205 -4.556 0.261 RESID 127 (F): 1.211 -1.184 -2.858 -0.481 -3.163 0.395 RESID 128 (N): -2.262 -0.251 -2.214 -1.674 -2.615 -0.218 RESID 129 (E): -0.909 0.268 -0.684 -2.461 -2.215 0.237 RESID 130 (W): 3.988 0.078 -0.500 -1.694 -1.131 0.947 RESID 131 (A): 1.278 -0.268 -2.882 -3.086 -3.291 1.253 RESID 132 (D): -3.600 -0.311 -2.603 -0.436 -0.492 -0.691 RESID 133 (G): 2.896 ----- -1.936 -2.489 ----- 0.717 RESID 134 (L): -3.797 -0.040 -2.577 -3.314 -1.770 0.401 RESID 135 (N): -4.369 0.029 -3.731 -4.325 -4.494 -0.218 RESID 136 (V): 0.892 0.051 -0.350 -2.056 -4.224 -0.089 RESID 137 (I): 0.795 0.264 -1.315 -2.058 -1.672 0.877 RESID 138 (G): 1.514 ----- ----- -1.689 ----- -0.611 RESID 139 (V): -0.474 0.254 -3.303 -3.398 -0.432 -0.441 RESID 140 (A): -4.533 -0.600 -4.925 -1.999 -1.082 -0.140 RESID 141 (R): 1.135 -2.526 -2.016 -2.983 -4.686 -0.831 RESID 142 (D): 5.627 -0.560 -7.068 -3.202 -3.693 0.179 RESID 143 (D): -0.536 0.049 -1.822 -5.690 -3.599 -0.346 RESID 144 (S): -1.885 -0.325 -2.259 -1.914 -2.228 -0.107 RESID 145 (E): 2.004 0.086 ----- -3.357 -2.534 -0.135 RESID 146 (V): -2.246 -0.646 -1.163 -1.799 -2.803 -0.808 RESID 147 (D): 3.003 -0.305 -2.866 -2.425 -3.731 -0.186 RESID 148 (K): 2.592 -0.547 -2.426 -1.615 -3.581 -0.573 RESID 149 (W): -2.316 -0.210 -1.675 -2.223 -0.429 -0.673 RESID 150 (S): -2.789 -0.431 -4.320 -0.804 -2.093 0.300 DATA CS_STAT_INFO N RMS: 3.978 ppm Count: 143 Average Difference: -0.950 +/- 3.876 ppm DATA CS_STAT_INFO HA RMS: 0.538 ppm Count: 138 Average Difference: 0.155 +/- 0.517 ppm DATA CS_STAT_INFO C RMS: 2.980 ppm Count: 127 Average Difference: 2.688 +/- 1.292 ppm DATA CS_STAT_INFO CA RMS: 2.795 ppm Count: 147 Average Difference: 2.431 +/- 1.384 ppm DATA CS_STAT_INFO CB RMS: 3.012 ppm Count: 139 Average Difference: 2.679 +/- 1.382 ppm DATA CS_STAT_INFO HN RMS: 0.794 ppm Count: 143 Average Difference: -0.059 +/- 0.795 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.638 125.638 126.367 -0.729 RESID 3 (A): HA 4.365 4.365 4.559 -0.194 RESID 3 (A): CA 49.298 49.298 51.788 -2.490 RESID 3 (A): CB 16.859 16.859 18.604 -1.745 RESID 3 (A): H 8.325 8.325 8.291 0.034 RESID 4 (K): N 121.813 121.813 119.278 2.535 RESID 4 (K): HA 4.227 4.227 4.596 -0.369 RESID 4 (K): C 174.574 174.574 176.313 -1.739 RESID 4 (K): CA 53.781 53.781 55.804 -2.023 RESID 4 (K): CB 31.490 31.490 32.368 -0.878 RESID 4 (K): H 8.486 8.486 7.985 0.501 RESID 5 (K): N 129.722 129.722 120.742 8.980 RESID 5 (K): HA 4.518 4.518 4.290 0.228 RESID 5 (K): C 174.720 174.720 175.780 -1.060 RESID 5 (K): CA 54.722 54.722 57.038 -2.316 RESID 5 (K): CB 29.785 29.785 33.332 -3.547 RESID 5 (K): H 10.015 10.015 8.312 1.703 RESID 6 (T): N 126.254 126.254 114.004 12.250 RESID 6 (T): HA 5.654 5.654 4.922 0.732 RESID 6 (T): C 169.926 169.926 173.478 -3.552 RESID 6 (T): CA 60.598 60.598 62.191 -1.593 RESID 6 (T): CB 68.041 68.041 69.975 -1.934 RESID 6 (T): H 8.538 8.538 8.489 0.049 RESID 7 (L): N 130.775 130.775 129.374 1.401 RESID 7 (L): HA 4.594 4.594 4.511 0.083 RESID 7 (L): C 170.404 170.404 174.479 -4.075 RESID 7 (L): CA 49.933 49.933 54.238 -4.305 RESID 7 (L): CB 40.728 40.728 42.804 -2.076 RESID 7 (L): H 8.575 8.575 8.753 -0.178 RESID 8 (I): N 127.242 127.242 127.697 -0.455 RESID 8 (I): HA 4.848 4.848 4.427 0.421 RESID 8 (I): C 170.936 170.936 174.904 -3.968 RESID 8 (I): CA 57.252 57.252 61.320 -4.068 RESID 8 (I): CB 36.935 36.935 38.876 -1.941 RESID 8 (I): H 9.217 9.217 8.906 0.311 RESID 9 (L): N 127.183 127.183 128.281 -1.098 RESID 9 (L): HA 5.694 5.694 4.871 0.823 RESID 9 (L): C 173.824 173.824 175.393 -1.569 RESID 9 (L): CA 49.839 49.839 54.010 -4.171 RESID 9 (L): CB 43.963 43.963 42.249 1.714 RESID 9 (L): H 9.248 9.248 8.976 0.272 RESID 10 (Y): N 113.330 113.330 121.331 -8.001 RESID 10 (Y): HA 5.514 5.514 4.941 0.573 RESID 10 (Y): C 167.898 167.898 175.345 -7.447 RESID 10 (Y): CA 52.875 52.875 55.153 -2.278 RESID 10 (Y): CB 38.436 38.436 40.222 -1.786 RESID 10 (Y): H 7.306 7.306 8.105 -0.799 RESID 11 (Y): N 121.297 121.297 127.811 -6.514 RESID 11 (Y): HA 4.762 4.762 5.052 -0.290 RESID 11 (Y): C 169.698 169.698 175.218 -5.520 RESID 11 (Y): CA 54.047 54.047 55.459 -1.412 RESID 11 (Y): CB 40.538 40.538 38.401 2.137 RESID 11 (Y): H 7.891 7.891 8.483 -0.592 RESID 12 (S): N 117.763 117.763 124.055 -6.292 RESID 12 (S): HA 4.679 4.679 4.344 0.335 RESID 12 (S): C 170.075 170.075 173.864 -3.789 RESID 12 (S): CA 53.619 53.619 58.102 -4.482 RESID 12 (S): CB 62.847 62.847 62.648 0.199 RESID 12 (S): H 7.557 7.557 8.586 -1.029 RESID 13 (W): N 135.232 135.232 128.514 6.718 RESID 13 (W): HA 4.636 4.636 4.023 0.613 RESID 13 (W): C 175.708 175.708 176.369 -0.661 RESID 13 (W): CA 58.116 58.116 58.018 0.098 RESID 13 (W): CB 27.635 27.635 29.571 -1.936 RESID 13 (W): H 9.755 9.755 7.613 2.142 RESID 14 (S): N 113.789 113.789 115.260 -1.471 RESID 14 (S): HA 4.223 4.223 4.126 0.097 RESID 14 (S): C 172.747 172.747 174.506 -1.759 RESID 14 (S): CA 53.828 53.828 57.823 -3.995 RESID 14 (S): CB 60.037 60.037 61.759 -1.722 RESID 14 (S): H 10.026 10.026 7.830 2.196 RESID 15 (G): N 110.489 110.489 110.308 0.181 RESID 15 (G): CA 44.659 44.659 46.191 -1.532 RESID 15 (G): H 7.391 7.391 7.559 -0.168 RESID 16 (E): N 129.005 129.005 121.289 7.716 RESID 16 (E): HA 4.063 4.063 4.053 0.010 RESID 16 (E): CA 56.761 56.761 59.396 -2.635 RESID 16 (E): CB 26.412 26.412 29.564 -3.152 RESID 16 (E): H 11.550 11.550 8.514 3.036 RESID 17 (T): N 123.016 123.016 112.894 10.122 RESID 17 (T): HA 4.035 4.035 4.400 -0.365 RESID 17 (T): C 173.360 173.360 175.583 -2.223 RESID 17 (T): CA 64.303 64.303 65.254 -0.952 RESID 17 (T): CB 63.999 63.999 68.298 -4.299 RESID 17 (T): H 11.293 11.293 8.527 2.766 RESID 18 (K): N 120.156 120.156 121.386 -1.230 RESID 18 (K): HA 2.856 2.856 4.124 -1.268 RESID 18 (K): C 173.901 173.901 178.636 -4.735 RESID 18 (K): CA 56.834 56.834 59.142 -2.308 RESID 18 (K): CB 29.481 29.481 32.456 -2.975 RESID 18 (K): H 6.940 6.940 7.388 -0.448 RESID 19 (K): N 117.237 117.237 120.359 -3.122 RESID 19 (K): HA 3.923 3.923 4.234 -0.311 RESID 19 (K): CA 56.324 56.324 59.231 -2.908 RESID 19 (K): CB 29.361 29.361 32.187 -2.826 RESID 19 (K): H 7.212 7.212 8.189 -0.977 RESID 20 (M): N 119.268 119.268 116.563 2.705 RESID 20 (M): HA 4.413 4.413 4.210 0.203 RESID 20 (M): C 173.625 173.625 177.282 -3.657 RESID 20 (M): CA 52.261 52.261 56.613 -4.352 RESID 20 (M): CB 26.680 26.680 32.051 -5.371 RESID 20 (M): H 7.600 7.600 7.716 -0.116 RESID 21 (A): N 123.669 123.669 121.736 1.933 RESID 21 (A): HA 3.482 3.482 3.581 -0.099 RESID 21 (A): C 176.628 176.628 179.407 -2.779 RESID 21 (A): CA 52.374 52.374 55.020 -2.646 RESID 21 (A): CB 16.495 16.495 17.850 -1.355 RESID 21 (A): H 8.738 8.738 7.887 0.851 RESID 22 (E): N 117.242 117.242 118.317 -1.075 RESID 22 (E): HA 3.673 3.673 3.901 -0.228 RESID 22 (E): C 176.698 176.698 179.014 -2.316 RESID 22 (E): CA 56.540 56.540 59.352 -2.812 RESID 22 (E): CB 26.434 26.434 29.381 -2.947 RESID 22 (E): H 7.959 7.959 7.766 0.193 RESID 23 (K): N 123.302 123.302 120.586 2.716 RESID 23 (K): HA 3.821 3.821 4.076 -0.255 RESID 23 (K): C 177.389 177.389 178.860 -1.471 RESID 23 (K): CA 56.922 56.922 59.118 -2.196 RESID 23 (K): CB 29.514 29.514 32.516 -3.002 RESID 23 (K): H 7.703 7.703 7.287 0.416 RESID 24 (I): N 122.208 122.208 118.638 3.570 RESID 24 (I): HA 3.283 3.283 3.581 -0.298 RESID 24 (I): C 174.934 174.934 178.082 -3.148 RESID 24 (I): CA 63.292 63.292 64.998 -1.706 RESID 24 (I): CB 34.738 34.738 37.675 -2.937 RESID 24 (I): H 8.535 8.535 7.762 0.773 RESID 25 (N): N 118.640 118.640 118.076 0.564 RESID 25 (N): HA 4.227 4.227 4.279 -0.052 RESID 25 (N): C 173.530 173.530 177.682 -4.152 RESID 25 (N): CA 52.211 52.211 56.408 -4.197 RESID 25 (N): CB 38.104 38.104 38.312 -0.207 RESID 25 (N): H 8.317 8.317 8.364 -0.047 RESID 26 (S): N 111.990 111.990 115.053 -3.063 RESID 26 (S): HA 4.153 4.153 4.247 -0.094 RESID 26 (S): C 172.110 172.110 175.438 -3.328 RESID 26 (S): CA 57.905 57.905 61.068 -3.163 RESID 26 (S): CB 60.655 60.655 63.006 -2.351 RESID 26 (S): H 7.369 7.369 7.774 -0.405 RESID 27 (E): N 120.201 120.201 118.369 1.832 RESID 27 (E): HA 4.101 4.101 4.299 -0.198 RESID 27 (E): C 173.673 173.673 176.467 -2.794 RESID 27 (E): CA 54.235 54.235 56.411 -2.176 RESID 27 (E): CB 26.601 26.601 30.311 -3.710 RESID 27 (E): H 7.451 7.451 7.625 -0.174 RESID 28 (I): N 118.762 118.762 118.595 0.167 RESID 28 (I): HA 4.199 4.199 4.245 -0.046 RESID 28 (I): C 172.487 172.487 176.575 -4.088 RESID 28 (I): CA 57.732 57.732 60.186 -2.454 RESID 28 (I): CB 35.738 35.738 39.347 -3.609 RESID 28 (I): H 7.255 7.255 7.267 -0.012 RESID 29 (K): N 130.563 130.563 122.536 8.027 RESID 29 (K): HA 4.002 4.002 4.205 -0.203 RESID 29 (K): C 174.386 174.386 176.708 -2.322 RESID 29 (K): CA 55.535 55.535 56.859 -1.324 RESID 29 (K): CB 29.586 29.586 33.056 -3.470 RESID 29 (K): H 8.564 8.564 8.481 0.083 RESID 30 (D): N 119.357 119.357 119.562 -0.205 RESID 30 (D): HA 4.402 4.402 4.505 -0.103 RESID 30 (D): C 172.570 172.570 175.548 -2.978 RESID 30 (D): CA 53.436 53.436 54.649 -1.213 RESID 30 (D): CB 36.744 36.744 39.372 -2.628 RESID 30 (D): H 8.920 8.920 8.570 0.350 RESID 31 (S): N 114.019 114.019 118.795 -4.776 RESID 31 (S): HA 4.782 4.782 5.033 -0.251 RESID 31 (S): C 171.150 171.150 174.028 -2.878 RESID 31 (S): CA 55.551 55.551 57.015 -1.464 RESID 31 (S): CB 62.259 62.259 66.069 -3.810 RESID 31 (S): H 8.006 8.006 8.176 -0.170 RESID 32 (E): N 121.455 121.455 119.407 2.048 RESID 32 (E): HA 4.740 4.740 4.683 0.057 RESID 32 (E): C 171.185 171.185 174.068 -2.883 RESID 32 (E): CA 52.081 52.081 55.599 -3.518 RESID 32 (E): CB 30.827 30.827 33.771 -2.944 RESID 32 (E): H 8.145 8.145 8.276 -0.131 RESID 33 (L): N 126.176 126.176 123.830 2.346 RESID 33 (L): HA 5.306 5.306 4.551 0.755 RESID 33 (L): C 173.365 173.365 175.286 -1.921 RESID 33 (L): CA 51.440 51.440 54.561 -3.121 RESID 33 (L): CB 43.635 43.635 43.549 0.086 RESID 33 (L): H 8.589 8.589 8.515 0.074 RESID 34 (K): N 127.200 127.200 126.472 0.728 RESID 34 (K): HA 4.596 4.596 4.907 -0.311 RESID 34 (K): C 169.622 169.622 174.847 -5.225 RESID 34 (K): CA 52.329 52.329 53.894 -1.565 RESID 34 (K): CB 34.200 34.200 35.442 -1.242 RESID 34 (K): H 9.380 9.380 8.983 0.397 RESID 35 (E): N 122.324 122.324 118.625 3.699 RESID 35 (E): HA 3.333 3.333 5.018 -1.685 RESID 35 (E): C 172.734 172.734 175.122 -2.388 RESID 35 (E): CA 52.612 52.612 54.683 -2.071 RESID 35 (E): CB 29.319 29.319 32.882 -3.563 RESID 35 (E): H 8.094 8.094 8.397 -0.303 RESID 36 (V): N 126.781 126.781 118.489 8.292 RESID 36 (V): HA 3.839 3.839 4.573 -0.734 RESID 36 (V): C 171.482 171.482 175.063 -3.581 RESID 36 (V): CA 59.405 59.405 60.295 -0.890 RESID 36 (V): CB 29.348 29.348 34.791 -5.443 RESID 36 (V): H 8.660 8.660 8.288 0.372 RESID 37 (K): N 126.065 126.065 119.523 6.542 RESID 37 (K): HA 4.965 4.965 4.393 0.572 RESID 37 (K): C 173.187 173.187 174.444 -1.257 RESID 37 (K): CA 52.280 52.280 54.812 -2.531 RESID 37 (K): CB 32.921 32.921 35.329 -2.408 RESID 37 (K): H 7.809 7.809 8.180 -0.371 RESID 38 (V): N 111.020 111.020 115.833 -4.813 RESID 38 (V): HA 4.824 4.824 4.731 0.093 RESID 38 (V): C 173.604 173.604 175.848 -2.244 RESID 38 (V): CA 56.383 56.383 59.583 -3.200 RESID 38 (V): CB 32.376 32.376 34.317 -1.941 RESID 38 (V): H 8.305 8.305 8.022 0.283 RESID 39 (S): N 117.887 117.887 115.503 2.384 RESID 39 (S): HA 4.183 4.183 4.577 -0.394 RESID 39 (S): C 173.538 173.538 174.442 -0.904 RESID 39 (S): CA 56.279 56.279 58.688 -2.409 RESID 39 (S): CB 60.537 60.537 63.837 -3.300 RESID 39 (S): H 8.847 8.847 8.594 0.253 RESID 40 (E): N 126.316 126.316 120.291 6.025 RESID 40 (E): HA 4.154 4.154 4.552 -0.398 RESID 40 (E): C 174.586 174.586 177.083 -2.497 RESID 40 (E): CA 55.812 55.812 56.394 -0.582 RESID 40 (E): CB 26.720 26.720 29.878 -3.159 RESID 40 (E): H 9.049 9.049 8.581 0.468 RESID 41 (G): N 112.494 112.494 115.192 -2.698 RESID 41 (G): C 171.994 171.994 175.320 -3.326 RESID 41 (G): CA 42.462 42.462 45.703 -3.241 RESID 41 (G): H 8.780 8.780 9.116 -0.336 RESID 42 (T): N 118.631 118.631 114.566 4.065 RESID 42 (T): HA 3.582 3.582 3.957 -0.375 RESID 42 (T): C 171.225 171.225 174.742 -3.517 RESID 42 (T): CA 64.104 64.104 64.806 -0.702 RESID 42 (T): CB 65.914 65.914 69.285 -3.372 RESID 42 (T): H 7.737 7.737 8.298 -0.561 RESID 43 (F): N 116.279 116.279 116.779 -0.500 RESID 43 (F): HA 5.020 5.020 4.556 0.464 RESID 43 (F): C 170.141 170.141 174.310 -4.169 RESID 43 (F): CA 52.472 52.472 56.078 -3.606 RESID 43 (F): CB 37.385 37.385 41.879 -4.494 RESID 43 (F): H 8.114 8.114 7.730 0.384 RESID 44 (D): N 121.513 121.513 117.829 3.684 RESID 44 (D): HA 4.851 4.851 4.905 -0.054 RESID 44 (D): CA 50.212 50.212 53.688 -3.476 RESID 44 (D): CB 44.385 44.385 44.273 0.112 RESID 44 (D): H 7.774 7.774 8.313 -0.539 RESID 45 (A): N 125.663 125.663 122.465 3.198 RESID 45 (A): HA 4.211 4.211 4.659 -0.448 RESID 45 (A): C 175.139 175.139 177.065 -1.926 RESID 45 (A): CA 51.436 51.436 52.489 -1.052 RESID 45 (A): CB 16.232 16.232 18.860 -2.627 RESID 45 (A): H 8.324 8.324 8.593 -0.269 RESID 46 (D): N 119.288 119.288 118.863 0.425 RESID 46 (D): HA 4.825 4.825 4.482 0.343 RESID 46 (D): C 175.013 175.013 177.291 -2.278 RESID 46 (D): CA 51.161 51.161 54.019 -2.858 RESID 46 (D): CB 41.233 41.233 42.017 -0.784 RESID 46 (D): H 9.618 9.618 7.796 1.822 RESID 47 (M): N 127.347 127.347 115.303 12.044 RESID 47 (M): HA 3.456 3.456 4.694 -1.238 RESID 47 (M): C 173.605 173.605 175.489 -1.884 RESID 47 (M): CA 56.699 56.699 56.069 0.630 RESID 47 (M): CB 29.930 29.930 34.629 -4.699 RESID 47 (M): H 9.178 9.178 7.928 1.250 RESID 48 (Y): N 121.040 121.040 117.842 3.198 RESID 48 (Y): HA 3.872 3.872 4.815 -0.943 RESID 48 (Y): CA 58.712 58.712 58.449 0.263 RESID 48 (Y): CB 33.638 33.638 38.075 -4.437 RESID 48 (Y): H 7.881 7.881 8.124 -0.243 RESID 49 (K): N 121.754 121.754 120.439 1.315 RESID 49 (K): HA 4.105 4.105 4.084 0.021 RESID 49 (K): CA 56.385 56.385 59.909 -3.524 RESID 49 (K): CB 29.164 29.164 32.041 -2.877 RESID 49 (K): H 8.365 8.365 8.168 0.197 RESID 50 (T): N 117.557 117.557 110.246 7.311 RESID 50 (T): HA 3.586 3.586 4.159 -0.573 RESID 50 (T): CA 65.634 65.634 66.308 -0.674 RESID 50 (T): CB 65.904 65.904 67.988 -2.084 RESID 50 (T): H 8.007 8.007 8.262 -0.255 RESID 51 (S): N 115.110 115.110 117.700 -2.590 RESID 51 (S): HA 3.974 3.974 4.190 -0.216 RESID 51 (S): CA 59.042 59.042 62.370 -3.328 RESID 51 (S): CB 59.835 59.835 62.920 -3.085 RESID 51 (S): H 7.606 7.606 8.085 -0.479 RESID 52 (D): N 119.713 119.713 122.169 -2.456 RESID 52 (D): HA 4.308 4.308 4.468 -0.161 RESID 52 (D): CA 54.526 54.526 57.452 -2.926 RESID 52 (D): CB 37.688 37.688 40.972 -3.284 RESID 52 (D): H 7.552 7.552 8.001 -0.449 RESID 53 (I): N 121.982 121.982 120.260 1.722 RESID 53 (I): HA 3.722 3.722 3.916 -0.194 RESID 53 (I): C 175.325 175.325 178.013 -2.688 RESID 53 (I): CA 62.544 62.544 65.223 -2.679 RESID 53 (I): CB 36.699 36.699 37.810 -1.111 RESID 53 (I): H 7.815 7.815 8.242 -0.426 RESID 54 (A): N 121.552 121.552 121.174 0.378 RESID 54 (A): HA 4.317 4.317 4.205 0.113 RESID 54 (A): C 177.475 177.475 178.886 -1.411 RESID 54 (A): CA 52.022 52.022 54.885 -2.863 RESID 54 (A): CB 15.984 15.984 18.761 -2.777 RESID 54 (A): H 8.332 8.332 7.833 0.499 RESID 55 (L): N 117.176 117.176 119.296 -2.120 RESID 55 (L): HA 3.934 3.934 4.008 -0.074 RESID 55 (L): C 176.532 176.532 178.303 -1.771 RESID 55 (L): CA 55.331 55.331 57.407 -2.075 RESID 55 (L): CB 38.428 38.428 41.679 -3.251 RESID 55 (L): H 8.195 8.195 7.786 0.409 RESID 56 (D): N 120.056 120.056 118.798 1.258 RESID 56 (D): HA 4.467 4.467 4.451 0.016 RESID 56 (D): C 176.585 176.585 178.051 -1.466 RESID 56 (D): CA 54.550 54.550 57.238 -2.688 RESID 56 (D): CB 38.305 38.305 39.920 -1.615 RESID 56 (D): H 7.806 7.806 8.433 -0.627 RESID 57 (Q): N 120.020 120.020 116.771 3.249 RESID 57 (Q): HA 4.123 4.123 4.412 -0.289 RESID 57 (Q): C 175.689 175.689 176.167 -0.478 RESID 57 (Q): CA 54.405 54.405 56.400 -1.995 RESID 57 (Q): CB 23.769 23.769 28.763 -4.994 RESID 57 (Q): H 7.661 7.661 7.605 0.056 RESID 58 (I): N 120.644 120.644 118.680 1.964 RESID 58 (I): HA 3.576 3.576 3.820 -0.244 RESID 58 (I): C 176.237 176.237 178.053 -1.816 RESID 58 (I): CA 62.506 62.506 62.243 0.263 RESID 58 (I): CB 36.029 36.029 39.250 -3.221 RESID 58 (I): H 8.228 8.228 7.650 0.578 RESID 59 (Q): N 115.498 115.498 119.750 -4.252 RESID 59 (Q): HA 4.142 4.142 4.277 -0.135 RESID 59 (Q): C 173.781 173.781 176.411 -2.630 RESID 59 (Q): CA 53.982 53.982 56.645 -2.663 RESID 59 (Q): CB 26.611 26.611 28.322 -1.711 RESID 59 (Q): H 8.331 8.331 8.187 0.144 RESID 60 (G): N 106.623 106.623 107.413 -0.790 RESID 60 (G): C 172.068 172.068 175.092 -3.024 RESID 60 (G): CA 42.873 42.873 45.678 -2.805 RESID 60 (G): H 7.611 7.611 7.854 -0.243 RESID 61 (N): N 117.691 117.691 118.368 -0.677 RESID 61 (N): HA 4.544 4.544 4.527 0.017 RESID 61 (N): C 171.946 171.946 175.873 -3.927 RESID 61 (N): CA 51.569 51.569 54.807 -3.238 RESID 61 (N): CB 36.360 36.360 38.619 -2.259 RESID 61 (N): H 8.151 8.151 8.339 -0.188 RESID 62 (K): N 118.289 118.289 118.473 -0.184 RESID 62 (K): HA 4.328 4.328 4.696 -0.368 RESID 62 (K): C 171.773 171.773 174.813 -3.040 RESID 62 (K): CA 51.296 51.296 54.545 -3.249 RESID 62 (K): CB 34.683 34.683 35.603 -0.920 RESID 62 (K): H 7.242 7.242 7.989 -0.747 RESID 63 (D): N 119.888 119.888 119.927 -0.039 RESID 63 (D): HA 4.416 4.416 4.385 0.031 RESID 63 (D): C 174.476 174.476 175.678 -1.202 RESID 63 (D): CA 51.461 51.461 54.124 -2.663 RESID 63 (D): CB 38.515 38.515 40.945 -2.430 RESID 63 (D): H 8.230 8.230 8.101 0.129 RESID 64 (F): N 119.789 119.789 113.581 6.208 RESID 64 (F): HA 3.816 3.816 4.823 -1.007 RESID 64 (F): CA 56.250 56.250 54.178 2.072 RESID 64 (F): CB 35.034 35.034 38.610 -3.576 RESID 64 (F): H 8.428 8.428 7.379 1.049 RESID 65 (P): HA 4.313 4.313 4.636 -0.323 RESID 65 (P): C 173.975 173.975 176.459 -2.484 RESID 65 (P): CA 60.056 60.056 62.561 -2.505 RESID 65 (P): CB 29.520 29.520 32.990 -3.470 RESID 66 (E): N 121.326 121.326 121.848 -0.522 RESID 66 (E): HA 4.233 4.233 4.481 -0.248 RESID 66 (E): C 173.978 173.978 176.883 -2.905 RESID 66 (E): CA 53.531 53.531 56.480 -2.949 RESID 66 (E): CB 27.700 27.700 31.308 -3.608 RESID 66 (E): H 8.225 8.225 8.647 -0.422 RESID 67 (I): N 113.897 113.897 114.179 -0.282 RESID 67 (I): HA 5.169 5.169 4.769 0.400 RESID 67 (I): C 172.791 172.791 175.853 -3.062 RESID 67 (I): CA 56.275 56.275 58.924 -2.649 RESID 67 (I): CB 39.016 39.016 41.066 -2.050 RESID 67 (I): H 8.366 8.366 8.163 0.203 RESID 68 (Q): N 121.654 121.654 118.914 2.740 RESID 68 (Q): HA 4.519 4.519 4.512 0.007 RESID 68 (Q): C 171.562 171.562 174.550 -2.988 RESID 68 (Q): CA 52.313 52.313 55.053 -2.740 RESID 68 (Q): CB 26.785 26.785 28.908 -2.123 RESID 68 (Q): H 8.763 8.763 8.283 0.480 RESID 69 (L): N 125.289 125.289 120.230 5.059 RESID 69 (L): HA 4.519 4.519 4.412 0.107 RESID 69 (L): C 172.567 172.567 176.386 -3.819 RESID 69 (L): CA 51.797 51.797 54.483 -2.686 RESID 69 (L): CB 42.742 42.742 43.143 -0.401 RESID 69 (L): H 7.996 7.996 7.574 0.422 RESID 70 (D): N 123.170 123.170 120.764 2.406 RESID 70 (D): HA 4.406 4.406 4.675 -0.269 RESID 70 (D): C 171.978 171.978 175.272 -3.294 RESID 70 (D): CA 51.682 51.682 54.102 -2.420 RESID 70 (D): CB 38.729 38.729 42.016 -3.287 RESID 70 (D): H 8.278 8.278 8.467 -0.189 RESID 71 (N): N 117.524 117.524 119.211 -1.687 RESID 71 (N): HA 4.327 4.327 4.689 -0.362 RESID 71 (N): C 171.825 171.825 174.386 -2.561 RESID 71 (N): CA 51.657 51.657 53.096 -1.439 RESID 71 (N): CB 35.230 35.230 38.620 -3.390 RESID 71 (N): H 8.372 8.372 8.391 -0.019 RESID 72 (I): N 124.515 124.515 124.553 -0.038 RESID 72 (I): HA 3.929 3.929 4.086 -0.157 RESID 72 (I): C 171.607 171.607 174.452 -2.845 RESID 72 (I): CA 57.289 57.289 60.244 -2.955 RESID 72 (I): CB 38.760 38.760 41.294 -2.534 RESID 72 (I): H 7.653 7.653 8.087 -0.434 RESID 73 (D): N 125.182 125.182 128.048 -2.866 RESID 73 (D): HA 4.628 4.628 4.604 0.024 RESID 73 (D): C 173.980 173.980 176.653 -2.673 RESID 73 (D): CA 49.214 49.214 54.007 -4.793 RESID 73 (D): CB 36.902 36.902 40.714 -3.812 RESID 73 (D): H 8.382 8.382 8.693 -0.311 RESID 74 (Y): N 123.092 123.092 123.777 -0.685 RESID 74 (Y): HA 3.865 3.865 4.536 -0.671 RESID 74 (Y): C 173.582 173.582 177.368 -3.786 RESID 74 (Y): CA 59.486 59.486 58.798 0.688 RESID 74 (Y): CB 34.808 34.808 38.000 -3.192 RESID 74 (Y): H 7.348 7.348 7.801 -0.453 RESID 75 (N): N 109.447 109.447 115.754 -6.307 RESID 75 (N): HA 4.925 4.925 4.641 0.284 RESID 75 (N): C 172.570 172.570 175.541 -2.971 RESID 75 (N): CA 52.618 52.618 55.228 -2.610 RESID 75 (N): CB 35.534 35.534 38.412 -2.878 RESID 75 (N): H 8.040 8.040 8.598 -0.558 RESID 76 (N): N 117.411 117.411 115.785 1.626 RESID 76 (N): HA 4.454 4.454 4.659 -0.205 RESID 76 (N): C 171.155 171.155 174.709 -3.554 RESID 76 (N): CA 50.934 50.934 53.474 -2.541 RESID 76 (N): CB 35.658 35.658 38.914 -3.256 RESID 76 (N): H 7.750 7.750 7.761 -0.011 RESID 77 (Y): N 116.878 116.878 119.207 -2.329 RESID 77 (Y): HA 4.354 4.354 4.634 -0.280 RESID 77 (Y): C 172.224 172.224 174.833 -2.609 RESID 77 (Y): CA 55.240 55.240 57.674 -2.434 RESID 77 (Y): CB 37.113 37.113 39.829 -2.716 RESID 77 (Y): H 7.789 7.789 7.785 0.004 RESID 78 (D): N 121.352 121.352 123.749 -2.397 RESID 78 (D): HA 4.797 4.797 4.504 0.293 RESID 78 (D): C 172.623 172.623 175.423 -2.800 RESID 78 (D): CA 53.190 53.190 56.358 -3.167 RESID 78 (D): CB 41.035 41.035 42.042 -1.007 RESID 78 (D): H 9.036 9.036 8.924 0.112 RESID 79 (L): N 123.073 123.073 117.007 6.066 RESID 79 (L): HA 5.108 5.108 5.414 -0.306 RESID 79 (L): C 170.730 170.730 174.421 -3.691 RESID 79 (L): CA 51.257 51.257 54.349 -3.092 RESID 79 (L): CB 42.284 42.284 45.701 -3.417 RESID 79 (L): H 7.877 7.877 7.414 0.463 RESID 80 (I): N 126.348 126.348 124.973 1.375 RESID 80 (I): HA 5.069 5.069 4.843 0.226 RESID 80 (I): C 171.584 171.584 174.070 -2.486 RESID 80 (I): CA 57.415 57.415 60.313 -2.898 RESID 80 (I): CB 37.998 37.998 40.652 -2.654 RESID 80 (I): H 8.704 8.704 8.535 0.169 RESID 81 (L): N 126.303 126.303 128.533 -2.230 RESID 81 (L): HA 5.123 5.123 5.008 0.115 RESID 81 (L): C 172.779 172.779 175.510 -2.731 RESID 81 (L): CA 49.509 49.509 54.189 -4.680 RESID 81 (L): CB 41.715 41.715 44.384 -2.669 RESID 81 (L): H 9.202 9.202 8.365 0.837 RESID 82 (I): N 120.931 120.931 122.330 -1.399 RESID 82 (I): HA 4.847 4.847 5.228 -0.381 RESID 82 (I): C 172.796 172.796 174.858 -2.062 RESID 82 (I): CA 56.881 56.881 59.508 -2.627 RESID 82 (I): CB 37.797 37.797 42.220 -4.423 RESID 82 (I): H 8.846 8.846 8.615 0.231 RESID 83 (G): N 120.905 120.905 110.280 10.625 RESID 83 (G): CA 40.557 40.557 43.217 -2.660 RESID 83 (G): H 9.558 9.558 8.148 1.410 RESID 84 (S): N 116.601 116.601 114.631 1.970 RESID 84 (S): HA 5.476 5.476 5.026 0.450 RESID 84 (S): CA 51.324 51.324 56.049 -4.725 RESID 84 (S): CB 64.271 64.271 63.988 0.283 RESID 84 (S): H 7.533 7.533 7.832 -0.299 RESID 85 (P): HA 5.163 5.163 4.525 0.638 RESID 85 (P): C 175.590 175.590 175.827 -0.237 RESID 85 (P): CA 58.883 58.883 61.945 -3.062 RESID 85 (P): CB 30.474 30.474 32.677 -2.203 RESID 86 (V): N 116.295 116.295 118.944 -2.649 RESID 86 (V): HA 3.821 3.821 4.349 -0.528 RESID 86 (V): C 172.692 172.692 175.605 -2.913 RESID 86 (V): CA 59.812 59.812 61.050 -1.238 RESID 86 (V): CB 30.083 30.083 32.909 -2.826 RESID 86 (V): H 7.246 7.246 8.241 -0.995 RESID 87 (W): N 131.042 131.042 127.932 3.110 RESID 87 (W): HA 4.311 4.311 4.650 -0.339 RESID 87 (W): C 173.323 173.323 176.616 -3.293 RESID 87 (W): CA 50.887 50.887 56.674 -5.787 RESID 87 (W): CB 27.310 27.310 30.899 -3.589 RESID 87 (W): H 9.555 9.555 8.421 1.133 RESID 88 (S): N 122.660 122.660 116.907 5.753 RESID 88 (S): HA 4.582 4.582 4.144 0.438 RESID 88 (S): C 172.096 172.096 174.692 -2.596 RESID 88 (S): CA 55.391 55.391 60.132 -4.741 RESID 88 (S): CB 57.813 57.813 61.731 -3.918 RESID 88 (S): H 10.257 10.257 8.993 1.264 RESID 89 (G): N 128.381 128.381 109.589 18.792 RESID 89 (G): CA 42.629 42.629 44.954 -2.325 RESID 89 (G): H 6.372 6.372 8.229 -1.857 RESID 90 (Y): N 120.345 120.345 116.809 3.536 RESID 90 (Y): HA 4.189 4.189 5.010 -0.821 RESID 90 (Y): CA 53.549 53.549 54.483 -0.934 RESID 90 (Y): CB 37.195 37.195 39.225 -2.030 RESID 90 (Y): H 8.113 8.113 7.242 0.871 RESID 91 (P): HA 4.834 4.834 4.555 0.279 RESID 91 (P): C 170.911 170.911 177.053 -6.142 RESID 91 (P): CA 58.835 58.835 62.561 -3.726 RESID 91 (P): CB 26.070 26.070 32.149 -6.079 RESID 92 (A): N 120.629 120.629 124.140 -3.511 RESID 92 (A): HA 3.619 3.619 3.231 0.388 RESID 92 (A): C 176.782 176.782 176.406 0.376 RESID 92 (A): CA 49.417 49.417 50.561 -1.144 RESID 92 (A): CB 15.516 15.516 16.084 -0.568 RESID 92 (A): H 7.554 7.554 8.474 -0.920 RESID 93 (T): N 112.558 112.558 109.271 3.287 RESID 93 (T): CB 64.173 64.173 67.846 -3.673 RESID 93 (T): H 6.730 6.730 7.682 -0.952 RESID 94 (P): HA 3.859 3.859 4.534 -0.675 RESID 94 (P): C 173.309 173.309 175.947 -2.638 RESID 94 (P): CA 63.063 63.063 63.961 -0.898 RESID 94 (P): CB 29.279 29.279 32.913 -3.634 RESID 95 (I): N 111.014 111.014 117.963 -6.949 RESID 95 (I): HA 3.605 3.605 4.410 -0.805 RESID 95 (I): C 174.302 174.302 176.351 -2.049 RESID 95 (I): CA 57.181 57.181 58.819 -1.638 RESID 95 (I): CB 31.783 31.783 36.628 -4.845 RESID 95 (I): H 7.995 7.995 8.117 -0.122 RESID 96 (K): N 123.208 123.208 123.550 -0.342 RESID 96 (K): HA 3.092 3.092 4.256 -1.164 RESID 96 (K): C 174.451 174.451 177.803 -3.352 RESID 96 (K): CA 57.041 57.041 58.890 -1.849 RESID 96 (K): CB 28.747 28.747 32.242 -3.495 RESID 96 (K): H 6.928 6.928 7.541 -0.613 RESID 97 (T): N 113.320 113.320 115.489 -2.169 RESID 97 (T): HA 3.436 3.436 3.659 -0.223 RESID 97 (T): C 173.221 173.221 176.568 -3.347 RESID 97 (T): CA 62.710 62.710 66.134 -3.424 RESID 97 (T): CB 65.562 65.562 68.323 -2.761 RESID 97 (T): H 6.325 6.325 8.069 -1.744 RESID 98 (L): N 120.963 120.963 121.228 -0.265 RESID 98 (L): HA 3.625 3.625 4.118 -0.493 RESID 98 (L): C 174.713 174.713 178.229 -3.516 RESID 98 (L): CA 55.514 55.514 57.771 -2.257 RESID 98 (L): CB 39.728 39.728 41.738 -2.010 RESID 98 (L): H 7.536 7.536 7.899 -0.363 RESID 99 (L): N 118.859 118.859 118.386 0.473 RESID 99 (L): HA 3.672 3.672 3.871 -0.199 RESID 99 (L): C 177.458 177.458 178.181 -0.723 RESID 99 (L): CA 55.145 55.145 58.257 -3.112 RESID 99 (L): CB 38.857 38.857 40.930 -2.073 RESID 99 (L): H 8.179 8.179 7.350 0.829 RESID 100 (D): N 118.703 118.703 117.446 1.257 RESID 100 (D): HA 4.221 4.221 4.309 -0.088 RESID 100 (D): C 176.472 176.472 177.507 -1.035 RESID 100 (D): CA 54.307 54.307 57.024 -2.717 RESID 100 (D): CB 37.358 37.358 41.087 -3.729 RESID 100 (D): H 7.867 7.867 7.820 0.047 RESID 101 (Q): N 117.829 117.829 114.299 3.530 RESID 101 (Q): HA 4.200 4.200 4.394 -0.194 RESID 101 (Q): C 174.508 174.508 176.697 -2.189 RESID 101 (Q): CA 54.688 54.688 56.663 -1.975 RESID 101 (Q): CB 25.597 25.597 29.239 -3.642 RESID 101 (Q): H 7.597 7.597 7.699 -0.102 RESID 102 (M): N 118.406 118.406 114.092 4.314 RESID 102 (M): HA 3.864 3.864 5.083 -1.219 RESID 102 (M): C 172.820 172.820 176.974 -4.154 RESID 102 (M): CA 53.298 53.298 56.106 -2.808 RESID 102 (M): CB 31.207 31.207 34.584 -3.377 RESID 102 (M): H 7.434 7.434 7.673 -0.239 RESID 103 (K): N 115.889 115.889 121.939 -6.050 RESID 103 (K): HA 3.919 3.919 3.972 -0.053 RESID 103 (K): C 173.938 173.938 177.376 -3.438 RESID 103 (K): CA 56.437 56.437 59.186 -2.749 RESID 103 (K): CB 29.263 29.263 31.904 -2.641 RESID 103 (K): H 6.881 6.881 8.216 -1.335 RESID 104 (N): N 114.951 114.951 116.864 -1.913 RESID 104 (N): HA 4.731 4.731 4.839 -0.108 RESID 104 (N): C 172.617 172.617 175.738 -3.121 RESID 104 (N): CA 50.266 50.266 53.879 -3.613 RESID 104 (N): CB 35.783 35.783 38.317 -2.534 RESID 104 (N): H 8.493 8.493 8.454 0.039 RESID 105 (Y): N 122.680 122.680 120.013 2.667 RESID 105 (Y): HA 4.562 4.562 4.554 0.008 RESID 105 (Y): CA 55.433 55.433 56.939 -1.506 RESID 105 (Y): CB 35.832 35.832 39.217 -3.385 RESID 105 (Y): H 8.217 8.217 7.909 0.308 RESID 106 (R): N 128.872 128.872 119.455 9.417 RESID 106 (R): HA 4.265 4.265 3.963 0.302 RESID 106 (R): CA 52.982 52.982 54.789 -1.808 RESID 106 (R): CB 28.130 28.130 33.459 -5.329 RESID 106 (R): H 8.801 8.801 8.292 0.509 RESID 107 (G): CA 42.401 42.401 44.753 -2.352 RESID 108 (E): N 117.000 117.000 119.964 -2.964 RESID 108 (E): HA 4.626 4.626 5.013 -0.387 RESID 108 (E): C 174.125 174.125 175.209 -1.084 RESID 108 (E): CA 53.788 53.788 55.501 -1.713 RESID 108 (E): CB 30.440 30.440 33.188 -2.748 RESID 108 (E): H 7.514 7.514 8.366 -0.852 RESID 109 (V): N 123.398 123.398 120.484 2.914 RESID 109 (V): HA 5.337 5.337 4.958 0.379 RESID 109 (V): C 170.606 170.606 173.651 -3.045 RESID 109 (V): CA 57.280 57.280 60.796 -3.516 RESID 109 (V): CB 32.657 32.657 36.127 -3.470 RESID 109 (V): H 8.942 8.942 8.342 0.600 RESID 110 (A): N 127.905 127.905 128.140 -0.235 RESID 110 (A): HA 4.627 4.627 5.058 -0.431 RESID 110 (A): C 173.195 173.195 175.082 -1.887 RESID 110 (A): CA 47.346 47.346 49.538 -2.192 RESID 110 (A): CB 18.325 18.325 22.143 -3.818 RESID 110 (A): H 8.776 8.776 8.307 0.469 RESID 111 (S): N 110.523 110.523 113.960 -3.437 RESID 111 (S): HA 5.562 5.562 5.389 0.173 RESID 111 (S): C 170.719 170.719 172.608 -1.889 RESID 111 (S): CA 51.314 51.314 57.102 -5.788 RESID 111 (S): CB 61.907 61.907 66.172 -4.265 RESID 111 (S): H 7.480 7.480 7.844 -0.364 RESID 112 (F): N 125.567 125.567 126.350 -0.783 RESID 112 (F): HA 6.356 6.356 5.597 0.759 RESID 112 (F): C 169.536 169.536 172.769 -3.233 RESID 112 (F): CA 50.371 50.371 55.991 -5.620 RESID 112 (F): CB 39.788 39.788 42.863 -3.075 RESID 112 (F): H 7.848 7.848 8.766 -0.918 RESID 113 (F): N 115.065 115.065 120.622 -5.557 RESID 113 (F): HA 6.104 6.104 5.271 0.833 RESID 113 (F): C 173.006 173.006 174.309 -1.303 RESID 113 (F): CA 50.262 50.262 55.821 -5.559 RESID 113 (F): CB 38.749 38.749 43.413 -4.664 RESID 113 (F): H 7.361 7.361 7.427 -0.066 RESID 114 (T): N 108.014 108.014 112.071 -4.057 RESID 114 (T): HA 4.999 4.999 4.525 0.474 RESID 114 (T): C 169.874 169.874 174.051 -4.177 RESID 114 (T): CA 56.500 56.500 60.879 -4.379 RESID 114 (T): CB 68.809 68.809 67.950 0.859 RESID 114 (T): H 7.867 7.867 8.608 -0.741 RESID 115 (S): N 115.049 115.049 118.014 -2.965 RESID 115 (S): HA 5.613 5.613 4.292 1.321 RESID 115 (S): C 171.247 171.247 175.543 -4.296 RESID 115 (S): CA 54.830 54.830 57.166 -2.336 RESID 115 (S): CB 63.992 63.992 64.051 -0.059 RESID 115 (S): H 8.970 8.970 7.773 1.197 RESID 116 (A): N 122.671 122.671 124.637 -1.966 RESID 116 (A): HA 4.985 4.985 4.310 0.675 RESID 116 (A): C 176.180 176.180 177.399 -1.219 RESID 116 (A): CA 49.200 49.200 51.161 -1.961 RESID 116 (A): CB 15.995 15.995 17.687 -1.692 RESID 116 (A): H 8.963 8.963 8.644 0.319 RESID 117 (G): N 107.387 107.387 108.173 -0.786 RESID 117 (G): C 172.528 172.528 173.897 -1.369 RESID 117 (G): CA 43.732 43.732 45.600 -1.868 RESID 117 (G): H 9.340 9.340 7.677 1.663 RESID 118 (T): N 113.481 113.481 111.266 2.215 RESID 118 (T): HA 4.651 4.651 4.615 0.036 RESID 118 (T): C 172.067 172.067 174.714 -2.647 RESID 118 (T): CA 57.357 57.357 59.989 -2.632 RESID 118 (T): CB 69.475 69.475 71.242 -1.767 RESID 118 (T): H 9.373 9.373 7.628 1.745 RESID 119 (N): N 113.202 113.202 119.634 -6.432 RESID 119 (N): HA 4.618 4.618 4.258 0.360 RESID 119 (N): C 173.114 173.114 176.276 -3.162 RESID 119 (N): CA 51.684 51.684 55.291 -3.607 RESID 119 (N): CB 33.730 33.730 37.223 -3.493 RESID 119 (N): H 8.908 8.908 8.855 0.053 RESID 120 (H): N 117.315 117.315 117.629 -0.314 RESID 120 (H): HA 3.786 3.786 4.615 -0.829 RESID 120 (H): C 174.381 174.381 176.455 -2.074 RESID 120 (H): CA 54.516 54.516 58.120 -3.604 RESID 120 (H): CB 26.504 26.504 30.079 -3.575 RESID 120 (H): H 8.074 8.074 8.613 -0.539 RESID 121 (K): N 118.678 118.678 119.060 -0.382 RESID 121 (K): HA 3.834 3.834 4.018 -0.184 RESID 121 (K): C 176.564 176.564 177.928 -1.364 RESID 121 (K): CA 57.295 57.295 58.640 -1.345 RESID 121 (K): CB 28.942 28.942 32.396 -3.454 RESID 121 (K): H 8.336 8.336 8.386 -0.050 RESID 122 (A): N 122.146 122.146 122.279 -0.133 RESID 122 (A): HA 3.695 3.695 4.236 -0.541 RESID 122 (A): C 175.163 175.163 179.544 -4.381 RESID 122 (A): CA 51.692 51.692 55.164 -3.472 RESID 122 (A): CB 15.718 15.718 18.256 -2.538 RESID 122 (A): H 7.584 7.584 7.888 -0.304 RESID 123 (Y): N 119.730 119.730 118.159 1.571 RESID 123 (Y): HA 3.153 3.153 3.651 -0.498 RESID 123 (Y): C 174.340 174.340 177.879 -3.539 RESID 123 (Y): CA 60.398 60.398 60.717 -0.319 RESID 123 (Y): CB 34.663 34.663 37.282 -2.619 RESID 123 (Y): H 7.317 7.317 7.833 -0.516 RESID 124 (V): N 118.649 118.649 118.062 0.587 RESID 124 (V): HA 3.202 3.202 3.261 -0.059 RESID 124 (V): C 175.603 175.603 177.511 -1.908 RESID 124 (V): CA 64.680 64.680 64.864 -0.184 RESID 124 (V): CB 29.289 29.289 30.524 -1.235 RESID 124 (V): H 7.799 7.799 7.164 0.635 RESID 125 (S): N 114.475 114.475 113.792 0.683 RESID 125 (S): HA 4.032 4.032 4.449 -0.417 RESID 125 (S): C 174.849 174.849 175.824 -0.975 RESID 125 (S): CA 59.002 59.002 60.473 -1.471 RESID 125 (S): CB 59.613 59.613 64.480 -4.867 RESID 125 (S): H 7.766 7.766 8.129 -0.363 RESID 126 (H): N 119.326 119.326 120.393 -1.067 RESID 126 (H): HA 4.127 4.127 4.502 -0.375 RESID 126 (H): C 172.865 172.865 177.573 -4.708 RESID 126 (H): CA 55.706 55.706 59.074 -3.368 RESID 126 (H): CB 25.993 25.993 30.361 -4.368 RESID 126 (H): H 8.569 8.569 8.611 -0.042 RESID 127 (F): N 121.044 121.044 121.320 -0.276 RESID 127 (F): HA 3.174 3.174 4.447 -1.273 RESID 127 (F): C 173.378 173.378 176.932 -3.554 RESID 127 (F): CA 60.867 60.867 60.370 0.497 RESID 127 (F): CB 36.054 36.054 38.646 -2.592 RESID 127 (F): H 9.139 9.139 7.534 1.605 RESID 128 (N): N 114.893 114.893 117.551 -2.658 RESID 128 (N): HA 4.040 4.040 4.269 -0.229 RESID 128 (N): C 175.230 175.230 176.114 -0.884 RESID 128 (N): CA 54.300 54.300 55.127 -0.827 RESID 128 (N): CB 36.171 36.171 37.782 -1.611 RESID 128 (N): H 7.774 7.774 7.623 0.151 RESID 129 (E): N 119.804 119.804 116.212 3.592 RESID 129 (E): HA 4.040 4.040 4.020 0.020 RESID 129 (E): C 177.052 177.052 176.609 0.443 RESID 129 (E): CA 56.730 56.730 56.892 -0.162 RESID 129 (E): CB 27.196 27.196 30.099 -2.903 RESID 129 (E): H 7.577 7.577 7.641 -0.064 RESID 130 (W): N 120.979 120.979 119.095 1.884 RESID 130 (W): HA 4.457 4.457 4.760 -0.303 RESID 130 (W): C 174.329 174.329 174.626 -0.297 RESID 130 (W): CA 54.688 54.688 56.662 -1.974 RESID 130 (W): CB 26.991 26.991 30.760 -3.769 RESID 130 (W): H 8.225 8.225 7.559 0.666 RESID 131 (A): N 120.450 120.450 119.275 1.175 RESID 131 (A): HA 3.936 3.936 4.403 -0.467 RESID 131 (A): C 172.487 172.487 175.780 -3.293 RESID 131 (A): CA 48.434 48.434 51.023 -2.589 RESID 131 (A): CB 16.288 16.288 19.398 -3.110 RESID 131 (A): H 8.081 8.081 7.099 0.982 RESID 132 (D): N 117.813 117.813 120.807 -2.994 RESID 132 (D): HA 4.208 4.208 4.415 -0.207 RESID 132 (D): C 173.804 173.804 177.169 -3.365 RESID 132 (D): CA 54.181 54.181 55.734 -1.553 RESID 132 (D): CB 39.321 39.321 41.146 -1.825 RESID 132 (D): H 6.772 6.772 7.696 -0.924 RESID 133 (G): N 115.052 115.052 111.755 3.297 RESID 133 (G): C 172.078 172.078 173.486 -1.408 RESID 133 (G): CA 42.420 42.420 44.867 -2.447 RESID 133 (G): H 8.626 8.626 8.646 -0.020 RESID 134 (L): N 120.063 120.063 119.439 0.624 RESID 134 (L): HA 4.472 4.472 4.653 -0.181 RESID 134 (L): C 174.079 174.079 175.323 -1.244 RESID 134 (L): CA 50.964 50.964 53.908 -2.944 RESID 134 (L): CB 40.370 40.370 45.083 -4.713 RESID 134 (L): H 8.094 8.094 7.675 0.419 RESID 135 (N): N 119.292 119.292 123.125 -3.833 RESID 135 (N): HA 4.623 4.623 4.773 -0.150 RESID 135 (N): C 170.527 170.527 174.556 -4.029 RESID 135 (N): CA 49.002 49.002 52.654 -3.652 RESID 135 (N): CB 33.560 33.560 37.921 -4.361 RESID 135 (N): H 8.513 8.513 8.897 -0.384 RESID 136 (V): N 125.412 125.412 124.445 0.967 RESID 136 (V): HA 4.606 4.606 4.249 0.357 RESID 136 (V): C 175.420 175.420 176.872 -1.452 RESID 136 (V): CA 58.382 58.382 63.596 -5.215 RESID 136 (V): CB 29.247 29.247 32.205 -2.958 RESID 136 (V): H 7.648 7.648 7.933 -0.285 RESID 137 (I): N 121.881 121.881 122.473 -0.592 RESID 137 (I): HA 4.433 4.433 4.557 -0.124 RESID 137 (I): C 173.906 173.906 175.727 -1.821 RESID 137 (I): CA 58.978 58.978 61.032 -2.054 RESID 137 (I): CB 36.196 36.196 38.904 -2.708 RESID 137 (I): H 9.139 9.139 8.726 0.413 RESID 138 (G): N 108.226 108.226 107.776 0.450 RESID 138 (G): CA 43.391 43.391 45.306 -1.915 RESID 138 (G): H 6.645 6.645 7.512 -0.867 RESID 139 (V): N 119.408 119.408 117.878 1.530 RESID 139 (V): HA 5.357 5.357 5.487 -0.130 RESID 139 (V): C 172.327 172.327 174.090 -1.763 RESID 139 (V): CA 58.267 58.267 59.913 -1.646 RESID 139 (V): CB 32.743 32.743 35.750 -3.007 RESID 139 (V): H 8.092 8.092 8.457 -0.365 RESID 140 (A): N 127.415 127.415 127.013 0.402 RESID 140 (A): HA 4.445 4.445 5.081 -0.636 RESID 140 (A): C 170.718 170.718 175.952 -5.234 RESID 140 (A): CA 48.900 48.900 50.918 -2.018 RESID 140 (A): CB 21.059 21.059 22.293 -1.234 RESID 140 (A): H 9.093 9.093 9.344 -0.251 RESID 141 (R): N 119.287 119.287 119.442 -0.155 RESID 141 (R): HA 2.487 2.487 4.719 -2.232 RESID 141 (R): C 173.375 173.375 175.667 -2.292 RESID 141 (R): CA 51.884 51.884 54.357 -2.473 RESID 141 (R): CB 28.684 28.684 33.056 -4.372 RESID 141 (R): H 7.620 7.620 8.415 -0.795 RESID 142 (D): N 125.999 125.999 121.115 4.884 RESID 142 (D): HA 3.724 3.724 4.581 -0.857 RESID 142 (D): C 169.292 169.292 176.197 -6.905 RESID 142 (D): CA 53.338 53.338 56.438 -3.100 RESID 142 (D): CB 36.677 36.677 41.104 -4.427 RESID 142 (D): H 9.482 9.482 8.162 1.320 RESID 143 (D): N 119.293 119.293 119.365 -0.072 RESID 143 (D): HA 4.306 4.306 4.771 -0.465 RESID 143 (D): C 175.686 175.686 177.047 -1.361 RESID 143 (D): CA 48.905 48.905 53.802 -4.897 RESID 143 (D): CB 36.312 36.312 40.835 -4.523 RESID 143 (D): H 8.108 8.108 8.775 -0.667 RESID 144 (S): N 115.303 115.303 117.093 -1.790 RESID 144 (S): HA 3.740 3.740 4.282 -0.542 RESID 144 (S): C 172.925 172.925 175.377 -2.452 RESID 144 (S): CA 59.213 59.213 60.802 -1.589 RESID 144 (S): CB 60.806 60.806 63.275 -2.469 RESID 144 (S): H 7.642 7.642 8.585 -0.943 RESID 145 (E): N 119.523 119.523 119.455 0.068 RESID 145 (E): HA 4.306 4.306 4.109 0.197 RESID 145 (E): CA 52.039 52.039 55.016 -2.977 RESID 145 (E): CB 26.800 26.800 27.865 -1.065 RESID 145 (E): H 7.771 7.771 8.349 -0.578 RESID 146 (V): N 118.683 118.683 119.967 -1.284 RESID 146 (V): HA 2.941 2.941 3.570 -0.629 RESID 146 (V): C 174.591 174.591 176.932 -2.341 RESID 146 (V): CA 63.932 63.932 66.802 -2.870 RESID 146 (V): CB 29.047 29.047 31.650 -2.603 RESID 146 (V): H 6.352 6.352 7.225 -0.873 RESID 147 (D): N 119.312 119.312 117.644 1.668 RESID 147 (D): HA 4.055 4.055 4.373 -0.318 RESID 147 (D): C 174.783 174.783 178.036 -3.253 RESID 147 (D): CA 54.241 54.241 57.001 -2.760 RESID 147 (D): CB 37.233 37.233 40.913 -3.680 RESID 147 (D): H 8.370 8.370 8.553 -0.183 RESID 148 (K): N 119.342 119.342 118.386 0.956 RESID 148 (K): HA 3.937 3.937 4.375 -0.438 RESID 148 (K): C 176.384 176.384 178.787 -2.403 RESID 148 (K): CA 55.706 55.706 57.957 -2.251 RESID 148 (K): CB 29.511 29.511 32.441 -2.930 RESID 148 (K): H 7.040 7.040 7.720 -0.680 RESID 149 (W): N 118.258 118.258 119.610 -1.352 RESID 149 (W): HA 4.591 4.591 4.824 -0.233 RESID 149 (W): C 174.212 174.212 175.975 -1.763 RESID 149 (W): CA 53.745 53.745 56.477 -2.732 RESID 149 (W): CB 26.940 26.940 28.931 -1.991 RESID 149 (W): H 7.811 7.811 7.491 0.320 RESID 150 (S): N 109.618 109.618 114.609 -4.991 RESID 150 (S): HA 4.234 4.234 4.683 -0.449 RESID 150 (S): C 170.189 170.189 173.672 -3.483 RESID 150 (S): CA 56.695 56.695 57.657 -0.963 RESID 150 (S): CB 61.935 61.935 63.328 -1.393 RESID 150 (S): H 7.793 7.793 7.629 0.164 N HA C CA CB H RESID 4 (K): 2.535 -0.369 -1.739 -2.023 -0.878 0.501 RESID 5 (K): 8.980 0.228 -1.060 -2.316 -3.547 1.703 RESID 6 (T): 12.250 0.732 -3.552 -1.593 -1.934 0.049 RESID 7 (L): 1.401 0.083 -4.075 -4.305 -2.076 -0.178 RESID 8 (I): -0.455 0.421 -3.968 -4.068 -1.941 0.311 RESID 9 (L): -1.098 0.823 -1.569 -4.171 1.714 0.272 RESID 10 (Y): -8.001 0.573 -7.447 -2.278 -1.786 -0.799 RESID 11 (Y): -6.514 -0.290 -5.520 -1.412 2.137 -0.592 RESID 12 (S): -6.292 0.335 -3.789 -4.482 0.199 -1.029 RESID 13 (W): 6.718 0.613 -0.661 0.098 -1.936 2.142 RESID 14 (S): -1.471 0.097 -1.759 -3.995 -1.722 2.196 RESID 15 (G): 0.181 ----- ----- -1.532 ----- -0.168 RESID 16 (E): 7.716 0.010 ----- -2.635 -3.152 3.036 RESID 17 (T): 10.122 -0.365 -2.223 -0.952 -4.299 2.766 RESID 18 (K): -1.230 -1.268 -4.735 -2.308 -2.975 -0.448 RESID 19 (K): -3.122 -0.311 ----- -2.908 -2.826 -0.977 RESID 20 (M): 2.705 0.203 -3.657 -4.352 -5.371 -0.116 RESID 21 (A): 1.933 -0.099 -2.779 -2.646 -1.355 0.851 RESID 22 (E): -1.075 -0.228 -2.316 -2.812 -2.947 0.193 RESID 23 (K): 2.716 -0.255 -1.471 -2.196 -3.002 0.416 RESID 24 (I): 3.570 -0.298 -3.148 -1.706 -2.937 0.773 RESID 25 (N): 0.564 -0.052 -4.152 -4.197 -0.207 -0.047 RESID 26 (S): -3.063 -0.094 -3.328 -3.163 -2.351 -0.405 RESID 27 (E): 1.832 -0.198 -2.794 -2.176 -3.710 -0.174 RESID 28 (I): 0.167 -0.046 -4.088 -2.454 -3.609 -0.012 RESID 29 (K): 8.027 -0.203 -2.322 -1.324 -3.470 0.083 RESID 30 (D): -0.205 -0.103 -2.978 -1.213 -2.628 0.350 RESID 31 (S): -4.776 -0.251 -2.878 -1.464 -3.810 -0.170 RESID 32 (E): 2.048 0.057 -2.883 -3.518 -2.944 -0.131 RESID 33 (L): 2.346 0.755 -1.921 -3.121 0.086 0.074 RESID 34 (K): 0.728 -0.311 -5.225 -1.565 -1.242 0.397 RESID 35 (E): 3.699 -1.685 -2.388 -2.071 -3.563 -0.303 RESID 36 (V): 8.292 -0.734 -3.581 -0.890 -5.443 0.372 RESID 37 (K): 6.542 0.572 -1.257 -2.531 -2.408 -0.371 RESID 38 (V): -4.813 0.093 -2.244 -3.200 -1.941 0.283 RESID 39 (S): 2.384 -0.394 -0.904 -2.409 -3.300 0.253 RESID 40 (E): 6.025 -0.398 -2.497 -0.582 -3.159 0.468 RESID 41 (G): -2.698 ----- -3.326 -3.241 ----- -0.336 RESID 42 (T): 4.065 -0.375 -3.517 -0.702 -3.372 -0.561 RESID 43 (F): -0.500 0.464 -4.169 -3.606 -4.494 0.384 RESID 44 (D): 3.684 -0.054 ----- -3.476 0.112 -0.539 RESID 45 (A): 3.198 -0.448 -1.926 -1.052 -2.627 -0.269 RESID 46 (D): 0.425 0.343 -2.278 -2.858 -0.784 1.822 RESID 47 (M): 12.044 -1.238 -1.884 0.630 -4.699 1.250 RESID 48 (Y): 3.198 -0.943 ----- 0.263 -4.437 -0.243 RESID 49 (K): 1.315 0.021 ----- -3.524 -2.877 0.197 RESID 50 (T): 7.311 -0.573 ----- -0.674 -2.084 -0.255 RESID 51 (S): -2.590 -0.216 ----- -3.328 -3.085 -0.479 RESID 52 (D): -2.456 -0.161 ----- -2.926 -3.284 -0.449 RESID 53 (I): 1.722 -0.194 -2.688 -2.679 -1.111 -0.426 RESID 54 (A): 0.378 0.113 -1.411 -2.863 -2.777 0.499 RESID 55 (L): -2.120 -0.074 -1.771 -2.075 -3.251 0.409 RESID 56 (D): 1.258 0.016 -1.466 -2.688 -1.615 -0.627 RESID 57 (Q): 3.249 -0.289 -0.478 -1.995 -4.994 0.056 RESID 58 (I): 1.964 -0.244 -1.816 0.263 -3.221 0.578 RESID 59 (Q): -4.252 -0.135 -2.630 -2.663 -1.711 0.144 RESID 60 (G): -0.790 ----- -3.024 -2.805 ----- -0.243 RESID 61 (N): -0.677 0.017 -3.927 -3.238 -2.259 -0.188 RESID 62 (K): -0.184 -0.368 -3.040 -3.249 -0.920 -0.747 RESID 63 (D): -0.039 0.031 -1.202 -2.663 -2.430 0.129 RESID 64 (F): 6.208 -1.007 ----- 2.072 -3.576 1.049 RESID 65 (P): ----- -0.323 -2.484 -2.505 -3.470 ----- RESID 66 (E): -0.522 -0.248 -2.905 -2.949 -3.608 -0.422 RESID 67 (I): -0.282 0.400 -3.062 -2.649 -2.050 0.203 RESID 68 (Q): 2.740 0.007 -2.988 -2.740 -2.123 0.480 RESID 69 (L): 5.059 0.107 -3.819 -2.686 -0.401 0.422 RESID 70 (D): 2.406 -0.269 -3.294 -2.420 -3.287 -0.189 RESID 71 (N): -1.687 -0.362 -2.561 -1.439 -3.390 -0.019 RESID 72 (I): -0.038 -0.157 -2.845 -2.955 -2.534 -0.434 RESID 73 (D): -2.866 0.024 -2.673 -4.793 -3.812 -0.311 RESID 74 (Y): -0.685 -0.671 -3.786 0.688 -3.192 -0.453 RESID 75 (N): -6.307 0.284 -2.971 -2.610 -2.878 -0.558 RESID 76 (N): 1.626 -0.205 -3.554 -2.541 -3.256 -0.011 RESID 77 (Y): -2.329 -0.280 -2.609 -2.434 -2.716 0.004 RESID 78 (D): -2.397 0.293 -2.800 -3.167 -1.007 0.112 RESID 79 (L): 6.066 -0.306 -3.691 -3.092 -3.417 0.463 RESID 80 (I): 1.375 0.226 -2.486 -2.898 -2.654 0.169 RESID 81 (L): -2.230 0.115 -2.731 -4.680 -2.669 0.837 RESID 82 (I): -1.399 -0.381 -2.062 -2.627 -4.423 0.231 RESID 83 (G): 10.625 ----- ----- -2.660 ----- 1.410 RESID 84 (S): 1.970 0.450 ----- -4.725 0.283 -0.299 RESID 85 (P): ----- 0.638 -0.237 -3.062 -2.203 ----- RESID 86 (V): -2.649 -0.528 -2.913 -1.238 -2.826 -0.995 RESID 87 (W): 3.110 -0.339 -3.293 -5.787 -3.589 1.133 RESID 88 (S): 5.753 0.438 -2.596 -4.741 -3.918 1.264 RESID 89 (G): 18.792 ----- ----- -2.325 ----- -1.857 RESID 90 (Y): 3.536 -0.821 ----- -0.934 -2.030 0.871 RESID 91 (P): ----- 0.279 -6.142 -3.726 -6.079 ----- RESID 92 (A): -3.511 0.388 0.376 -1.144 -0.568 -0.920 RESID 93 (T): 3.287 ----- ----- ----- -3.673 -0.952 RESID 94 (P): ----- -0.675 -2.638 -0.898 -3.634 ----- RESID 95 (I): -6.949 -0.805 -2.049 -1.638 -4.845 -0.122 RESID 96 (K): -0.342 -1.164 -3.352 -1.849 -3.495 -0.613 RESID 97 (T): -2.169 -0.223 -3.347 -3.424 -2.761 -1.744 RESID 98 (L): -0.265 -0.493 -3.516 -2.257 -2.010 -0.363 RESID 99 (L): 0.473 -0.199 -0.723 -3.112 -2.073 0.829 RESID 100 (D): 1.257 -0.088 -1.035 -2.717 -3.729 0.047 RESID 101 (Q): 3.530 -0.194 -2.189 -1.975 -3.642 -0.102 RESID 102 (M): 4.314 -1.219 -4.154 -2.808 -3.377 -0.239 RESID 103 (K): -6.050 -0.053 -3.438 -2.749 -2.641 -1.335 RESID 104 (N): -1.913 -0.108 -3.121 -3.613 -2.534 0.039 RESID 105 (Y): 2.667 0.008 ----- -1.506 -3.385 0.308 RESID 106 (R): 9.417 0.302 ----- -1.808 -5.329 0.509 RESID 107 (G): ----- ----- ----- -2.352 ----- ----- RESID 108 (E): -2.964 -0.387 -1.084 -1.713 -2.748 -0.852 RESID 109 (V): 2.914 0.379 -3.045 -3.516 -3.470 0.600 RESID 110 (A): -0.235 -0.431 -1.887 -2.192 -3.818 0.469 RESID 111 (S): -3.437 0.173 -1.889 -5.788 -4.265 -0.364 RESID 112 (F): -0.783 0.759 -3.233 -5.620 -3.075 -0.918 RESID 113 (F): -5.557 0.833 -1.303 -5.559 -4.664 -0.066 RESID 114 (T): -4.057 0.474 -4.177 -4.379 0.859 -0.741 RESID 115 (S): -2.965 1.321 -4.296 -2.336 -0.059 1.197 RESID 116 (A): -1.966 0.675 -1.219 -1.961 -1.692 0.319 RESID 117 (G): -0.786 ----- -1.369 -1.868 ----- 1.663 RESID 118 (T): 2.215 0.036 -2.647 -2.632 -1.767 1.745 RESID 119 (N): -6.432 0.360 -3.162 -3.607 -3.493 0.053 RESID 120 (H): -0.314 -0.829 -2.074 -3.604 -3.575 -0.539 RESID 121 (K): -0.382 -0.184 -1.364 -1.345 -3.454 -0.050 RESID 122 (A): -0.133 -0.541 -4.381 -3.472 -2.538 -0.304 RESID 123 (Y): 1.571 -0.498 -3.539 -0.319 -2.619 -0.516 RESID 124 (V): 0.587 -0.059 -1.908 -0.184 -1.235 0.635 RESID 125 (S): 0.683 -0.417 -0.975 -1.471 -4.867 -0.363 RESID 126 (H): -1.067 -0.375 -4.708 -3.368 -4.368 -0.042 RESID 127 (F): -0.276 -1.273 -3.554 0.497 -2.592 1.605 RESID 128 (N): -2.658 -0.229 -0.884 -0.827 -1.611 0.151 RESID 129 (E): 3.592 0.020 0.443 -0.162 -2.903 -0.064 RESID 130 (W): 1.884 -0.303 -0.297 -1.974 -3.769 0.666 RESID 131 (A): 1.175 -0.467 -3.293 -2.589 -3.110 0.982 RESID 132 (D): -2.994 -0.207 -3.365 -1.553 -1.825 -0.924 RESID 133 (G): 3.297 ----- -1.408 -2.447 ----- -0.020 RESID 134 (L): 0.624 -0.181 -1.244 -2.944 -4.713 0.419 RESID 135 (N): -3.833 -0.150 -4.029 -3.652 -4.361 -0.384 RESID 136 (V): 0.967 0.357 -1.452 -5.215 -2.958 -0.285 RESID 137 (I): -0.592 -0.124 -1.821 -2.054 -2.708 0.413 RESID 138 (G): 0.450 ----- ----- -1.915 ----- -0.867 RESID 139 (V): 1.530 -0.130 -1.763 -1.646 -3.007 -0.365 RESID 140 (A): 0.402 -0.636 -5.234 -2.018 -1.234 -0.251 RESID 141 (R): -0.155 -2.232 -2.292 -2.473 -4.372 -0.795 RESID 142 (D): 4.884 -0.857 -6.905 -3.100 -4.427 1.320 RESID 143 (D): -0.072 -0.465 -1.361 -4.897 -4.523 -0.667 RESID 144 (S): -1.790 -0.542 -2.452 -1.589 -2.469 -0.943 RESID 145 (E): 0.068 0.197 ----- -2.977 -1.065 -0.578 RESID 146 (V): -1.284 -0.629 -2.341 -2.870 -2.603 -0.873 RESID 147 (D): 1.668 -0.318 -3.253 -2.760 -3.680 -0.183 RESID 148 (K): 0.956 -0.438 -2.403 -2.251 -2.930 -0.680 RESID 149 (W): -1.352 -0.233 -1.763 -2.732 -1.991 0.320 RESID 150 (S): -4.991 -0.449 -3.483 -0.963 -1.393 0.164 DATA CS_STAT_INFO N RMS: 4.169 ppm Count: 143 Average Difference: -0.812 +/- 4.103 ppm DATA CS_STAT_INFO HA RMS: 0.527 ppm Count: 138 Average Difference: 0.160 +/- 0.504 ppm DATA CS_STAT_INFO C RMS: 2.995 ppm Count: 127 Average Difference: 2.689 +/- 1.322 ppm DATA CS_STAT_INFO CA RMS: 2.809 ppm Count: 147 Average Difference: 2.474 +/- 1.335 ppm DATA CS_STAT_INFO CB RMS: 3.067 ppm Count: 139 Average Difference: 2.731 +/- 1.400 ppm DATA CS_STAT_INFO HN RMS: 0.790 ppm Count: 143 Average Difference: -0.072 +/- 0.790 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.638 125.638 126.857 -1.219 RESID 3 (A): HA 4.365 4.365 4.503 -0.138 RESID 3 (A): CA 49.298 49.298 52.050 -2.752 RESID 3 (A): CB 16.859 16.859 19.895 -3.035 RESID 3 (A): H 8.325 8.325 8.374 -0.049 RESID 4 (K): N 121.813 121.813 121.221 0.592 RESID 4 (K): HA 4.227 4.227 4.626 -0.399 RESID 4 (K): C 174.574 174.574 174.164 0.410 RESID 4 (K): CA 53.781 53.781 55.746 -1.965 RESID 4 (K): CB 31.490 31.490 34.401 -2.912 RESID 4 (K): H 8.486 8.486 7.991 0.495 RESID 5 (K): N 129.722 129.722 123.086 6.636 RESID 5 (K): HA 4.518 4.518 4.665 -0.147 RESID 5 (K): C 174.720 174.720 174.465 0.255 RESID 5 (K): CA 54.722 54.722 55.875 -1.153 RESID 5 (K): CB 29.785 29.785 36.497 -6.712 RESID 5 (K): H 10.015 10.015 8.213 1.802 RESID 6 (T): N 126.254 126.254 116.289 9.965 RESID 6 (T): HA 5.654 5.654 5.321 0.333 RESID 6 (T): C 169.926 169.926 173.074 -3.148 RESID 6 (T): CA 60.598 60.598 62.491 -1.893 RESID 6 (T): CB 68.041 68.041 70.292 -2.251 RESID 6 (T): H 8.538 8.538 8.788 -0.250 RESID 7 (L): N 130.775 130.775 127.898 2.877 RESID 7 (L): HA 4.594 4.594 4.706 -0.112 RESID 7 (L): C 170.404 170.404 174.449 -4.045 RESID 7 (L): CA 49.933 49.933 53.010 -3.077 RESID 7 (L): CB 40.728 40.728 45.146 -4.418 RESID 7 (L): H 8.575 8.575 8.090 0.485 RESID 8 (I): N 127.242 127.242 122.224 5.018 RESID 8 (I): HA 4.848 4.848 4.768 0.080 RESID 8 (I): C 170.936 170.936 174.611 -3.675 RESID 8 (I): CA 57.252 57.252 60.428 -3.176 RESID 8 (I): CB 36.935 36.935 40.128 -3.193 RESID 8 (I): H 9.217 9.217 7.708 1.509 RESID 9 (L): N 127.183 127.183 127.949 -0.766 RESID 9 (L): HA 5.694 5.694 5.013 0.681 RESID 9 (L): C 173.824 173.824 175.706 -1.882 RESID 9 (L): CA 49.839 49.839 54.023 -4.184 RESID 9 (L): CB 43.963 43.963 42.952 1.011 RESID 9 (L): H 9.248 9.248 9.092 0.156 RESID 10 (Y): N 113.330 113.330 122.487 -9.157 RESID 10 (Y): HA 5.514 5.514 5.419 0.095 RESID 10 (Y): C 167.898 167.898 172.957 -5.059 RESID 10 (Y): CA 52.875 52.875 53.343 -0.468 RESID 10 (Y): CB 38.436 38.436 41.256 -2.820 RESID 10 (Y): H 7.306 7.306 8.763 -1.457 RESID 11 (Y): N 121.297 121.297 122.931 -1.634 RESID 11 (Y): HA 4.762 4.762 5.108 -0.346 RESID 11 (Y): C 169.698 169.698 174.667 -4.969 RESID 11 (Y): CA 54.047 54.047 54.383 -0.336 RESID 11 (Y): CB 40.538 40.538 39.230 1.308 RESID 11 (Y): H 7.891 7.891 8.432 -0.541 RESID 12 (S): N 117.763 117.763 124.067 -6.304 RESID 12 (S): HA 4.679 4.679 3.766 0.913 RESID 12 (S): C 170.075 170.075 173.937 -3.862 RESID 12 (S): CA 53.619 53.619 57.020 -3.401 RESID 12 (S): CB 62.847 62.847 62.323 0.524 RESID 12 (S): H 7.557 7.557 7.878 -0.321 RESID 13 (W): N 135.232 135.232 129.726 5.506 RESID 13 (W): HA 4.636 4.636 3.472 1.164 RESID 13 (W): C 175.708 175.708 176.202 -0.494 RESID 13 (W): CA 58.116 58.116 60.247 -2.131 RESID 13 (W): CB 27.635 27.635 29.631 -1.996 RESID 13 (W): H 9.755 9.755 7.768 1.987 RESID 14 (S): N 113.789 113.789 112.483 1.306 RESID 14 (S): HA 4.223 4.223 4.441 -0.218 RESID 14 (S): C 172.747 172.747 174.064 -1.317 RESID 14 (S): CA 53.828 53.828 58.175 -4.347 RESID 14 (S): CB 60.037 60.037 62.331 -2.295 RESID 14 (S): H 10.026 10.026 8.313 1.713 RESID 15 (G): N 110.489 110.489 109.212 1.277 RESID 15 (G): CA 44.659 44.659 45.516 -0.857 RESID 15 (G): H 7.391 7.391 8.405 -1.014 RESID 16 (E): N 129.005 129.005 118.899 10.106 RESID 16 (E): HA 4.063 4.063 4.369 -0.306 RESID 16 (E): CA 56.761 56.761 56.616 0.145 RESID 16 (E): CB 26.412 26.412 30.639 -4.227 RESID 16 (E): H 11.550 11.550 8.459 3.091 RESID 17 (T): N 123.016 123.016 115.574 7.442 RESID 17 (T): HA 4.035 4.035 4.045 -0.010 RESID 17 (T): C 173.360 173.360 176.353 -2.993 RESID 17 (T): CA 64.303 64.303 65.324 -1.021 RESID 17 (T): CB 63.999 63.999 67.993 -3.994 RESID 17 (T): H 11.293 11.293 8.352 2.941 RESID 18 (K): N 120.156 120.156 122.122 -1.966 RESID 18 (K): HA 2.856 2.856 4.273 -1.417 RESID 18 (K): C 173.901 173.901 178.546 -4.645 RESID 18 (K): CA 56.834 56.834 59.570 -2.736 RESID 18 (K): CB 29.481 29.481 32.375 -2.894 RESID 18 (K): H 6.940 6.940 8.068 -1.128 RESID 19 (K): N 117.237 117.237 118.393 -1.156 RESID 19 (K): HA 3.923 3.923 4.230 -0.307 RESID 19 (K): CA 56.324 56.324 58.623 -2.299 RESID 19 (K): CB 29.361 29.361 32.188 -2.827 RESID 19 (K): H 7.212 7.212 7.937 -0.725 RESID 20 (M): N 119.268 119.268 115.853 3.415 RESID 20 (M): HA 4.413 4.413 4.401 0.012 RESID 20 (M): C 173.625 173.625 174.795 -1.170 RESID 20 (M): CA 52.261 52.261 54.121 -1.860 RESID 20 (M): CB 26.680 26.680 30.753 -4.073 RESID 20 (M): H 7.600 7.600 7.545 0.055 RESID 21 (A): N 123.669 123.669 120.927 2.742 RESID 21 (A): HA 3.482 3.482 4.501 -1.019 RESID 21 (A): C 176.628 176.628 178.681 -2.053 RESID 21 (A): CA 52.374 52.374 53.145 -0.771 RESID 21 (A): CB 16.495 16.495 19.784 -3.289 RESID 21 (A): H 8.738 8.738 7.589 1.149 RESID 22 (E): N 117.242 117.242 120.303 -3.061 RESID 22 (E): HA 3.673 3.673 3.809 -0.136 RESID 22 (E): C 176.698 176.698 178.930 -2.232 RESID 22 (E): CA 56.540 56.540 59.782 -3.242 RESID 22 (E): CB 26.434 26.434 29.411 -2.977 RESID 22 (E): H 7.959 7.959 7.819 0.140 RESID 23 (K): N 123.302 123.302 119.022 4.280 RESID 23 (K): HA 3.821 3.821 4.021 -0.200 RESID 23 (K): C 177.389 177.389 179.165 -1.776 RESID 23 (K): CA 56.922 56.922 59.168 -2.246 RESID 23 (K): CB 29.514 29.514 32.234 -2.720 RESID 23 (K): H 7.703 7.703 7.493 0.210 RESID 24 (I): N 122.208 122.208 117.262 4.946 RESID 24 (I): HA 3.283 3.283 3.704 -0.421 RESID 24 (I): C 174.934 174.934 178.176 -3.242 RESID 24 (I): CA 63.292 63.292 64.512 -1.220 RESID 24 (I): CB 34.738 34.738 37.697 -2.958 RESID 24 (I): H 8.535 8.535 7.419 1.116 RESID 25 (N): N 118.640 118.640 117.947 0.693 RESID 25 (N): HA 4.227 4.227 4.378 -0.151 RESID 25 (N): C 173.530 173.530 177.462 -3.932 RESID 25 (N): CA 52.211 52.211 56.188 -3.977 RESID 25 (N): CB 38.104 38.104 38.503 -0.399 RESID 25 (N): H 8.317 8.317 8.257 0.061 RESID 26 (S): N 111.990 111.990 113.717 -1.727 RESID 26 (S): HA 4.153 4.153 4.314 -0.161 RESID 26 (S): C 172.110 172.110 174.971 -2.861 RESID 26 (S): CA 57.905 57.905 60.085 -2.180 RESID 26 (S): CB 60.655 60.655 63.429 -2.774 RESID 26 (S): H 7.369 7.369 7.666 -0.297 RESID 27 (E): N 120.201 120.201 119.206 0.995 RESID 27 (E): HA 4.101 4.101 4.405 -0.304 RESID 27 (E): C 173.673 173.673 175.637 -1.964 RESID 27 (E): CA 54.235 54.235 55.784 -1.549 RESID 27 (E): CB 26.601 26.601 30.118 -3.517 RESID 27 (E): H 7.451 7.451 7.670 -0.219 RESID 28 (I): N 118.762 118.762 118.039 0.723 RESID 28 (I): HA 4.199 4.199 4.343 -0.144 RESID 28 (I): C 172.487 172.487 175.290 -2.803 RESID 28 (I): CA 57.732 57.732 59.659 -1.927 RESID 28 (I): CB 35.738 35.738 41.176 -5.438 RESID 28 (I): H 7.255 7.255 7.349 -0.094 RESID 29 (K): N 130.563 130.563 122.309 8.254 RESID 29 (K): HA 4.002 4.002 4.226 -0.224 RESID 29 (K): C 174.386 174.386 176.638 -2.252 RESID 29 (K): CA 55.535 55.535 56.753 -1.218 RESID 29 (K): CB 29.586 29.586 32.798 -3.212 RESID 29 (K): H 8.564 8.564 8.483 0.081 RESID 30 (D): N 119.357 119.357 119.481 -0.124 RESID 30 (D): HA 4.402 4.402 4.479 -0.077 RESID 30 (D): C 172.570 172.570 174.969 -2.399 RESID 30 (D): CA 53.436 53.436 54.831 -1.395 RESID 30 (D): CB 36.744 36.744 39.533 -2.789 RESID 30 (D): H 8.920 8.920 8.664 0.256 RESID 31 (S): N 114.019 114.019 118.265 -4.246 RESID 31 (S): HA 4.782 4.782 4.923 -0.141 RESID 31 (S): C 171.150 171.150 174.155 -3.005 RESID 31 (S): CA 55.551 55.551 57.252 -1.701 RESID 31 (S): CB 62.259 62.259 65.916 -3.657 RESID 31 (S): H 8.006 8.006 8.150 -0.144 RESID 32 (E): N 121.455 121.455 123.298 -1.843 RESID 32 (E): HA 4.740 4.740 4.341 0.399 RESID 32 (E): C 171.185 171.185 175.810 -4.625 RESID 32 (E): CA 52.081 52.081 56.045 -3.964 RESID 32 (E): CB 30.827 30.827 30.621 0.206 RESID 32 (E): H 8.145 8.145 8.700 -0.555 RESID 33 (L): N 126.176 126.176 121.659 4.517 RESID 33 (L): HA 5.306 5.306 4.393 0.913 RESID 33 (L): C 173.365 173.365 175.352 -1.987 RESID 33 (L): CA 51.440 51.440 54.410 -2.970 RESID 33 (L): CB 43.635 43.635 43.333 0.302 RESID 33 (L): H 8.589 8.589 8.363 0.226 RESID 34 (K): N 127.200 127.200 125.519 1.681 RESID 34 (K): HA 4.596 4.596 4.740 -0.144 RESID 34 (K): C 169.622 169.622 174.854 -5.232 RESID 34 (K): CA 52.329 52.329 54.131 -1.802 RESID 34 (K): CB 34.200 34.200 36.001 -1.801 RESID 34 (K): H 9.380 9.380 8.601 0.779 RESID 35 (E): N 122.324 122.324 121.725 0.599 RESID 35 (E): HA 3.333 3.333 5.492 -2.159 RESID 35 (E): C 172.734 172.734 175.697 -2.963 RESID 35 (E): CA 52.612 52.612 55.076 -2.464 RESID 35 (E): CB 29.319 29.319 32.608 -3.289 RESID 35 (E): H 8.094 8.094 8.584 -0.490 RESID 36 (V): N 126.781 126.781 121.350 5.431 RESID 36 (V): HA 3.839 3.839 4.533 -0.694 RESID 36 (V): C 171.482 171.482 175.663 -4.181 RESID 36 (V): CA 59.405 59.405 60.781 -1.376 RESID 36 (V): CB 29.348 29.348 35.021 -5.673 RESID 36 (V): H 8.660 8.660 8.963 -0.303 RESID 37 (K): N 126.065 126.065 121.971 4.094 RESID 37 (K): HA 4.965 4.965 4.823 0.142 RESID 37 (K): C 173.187 173.187 175.413 -2.226 RESID 37 (K): CA 52.280 52.280 54.823 -2.543 RESID 37 (K): CB 32.921 32.921 35.619 -2.698 RESID 37 (K): H 7.809 7.809 8.045 -0.236 RESID 38 (V): N 111.020 111.020 115.605 -4.585 RESID 38 (V): HA 4.824 4.824 4.815 0.009 RESID 38 (V): C 173.604 173.604 175.973 -2.369 RESID 38 (V): CA 56.383 56.383 58.821 -2.438 RESID 38 (V): CB 32.376 32.376 33.873 -1.497 RESID 38 (V): H 8.305 8.305 8.067 0.238 RESID 39 (S): N 117.887 117.887 114.999 2.888 RESID 39 (S): HA 4.183 4.183 4.374 -0.191 RESID 39 (S): C 173.538 173.538 174.744 -1.206 RESID 39 (S): CA 56.279 56.279 59.195 -2.916 RESID 39 (S): CB 60.537 60.537 63.711 -3.174 RESID 39 (S): H 8.847 8.847 8.278 0.569 RESID 40 (E): N 126.316 126.316 120.099 6.217 RESID 40 (E): HA 4.154 4.154 4.321 -0.167 RESID 40 (E): C 174.586 174.586 177.216 -2.630 RESID 40 (E): CA 55.812 55.812 57.130 -1.318 RESID 40 (E): CB 26.720 26.720 29.931 -3.211 RESID 40 (E): H 9.049 9.049 8.737 0.312 RESID 41 (G): N 112.494 112.494 113.795 -1.301 RESID 41 (G): C 171.994 171.994 175.384 -3.390 RESID 41 (G): CA 42.462 42.462 45.851 -3.389 RESID 41 (G): H 8.780 8.780 8.880 -0.100 RESID 42 (T): N 118.631 118.631 114.226 4.405 RESID 42 (T): HA 3.582 3.582 3.714 -0.132 RESID 42 (T): C 171.225 171.225 172.957 -1.732 RESID 42 (T): CA 64.104 64.104 64.612 -0.508 RESID 42 (T): CB 65.914 65.914 69.176 -3.262 RESID 42 (T): H 7.737 7.737 7.939 -0.202 RESID 43 (F): N 116.279 116.279 113.799 2.480 RESID 43 (F): HA 5.020 5.020 4.468 0.552 RESID 43 (F): C 170.141 170.141 173.652 -3.511 RESID 43 (F): CA 52.472 52.472 56.720 -4.248 RESID 43 (F): CB 37.385 37.385 41.519 -4.134 RESID 43 (F): H 8.114 8.114 7.256 0.858 RESID 44 (D): N 121.513 121.513 119.204 2.309 RESID 44 (D): HA 4.851 4.851 4.923 -0.072 RESID 44 (D): CA 50.212 50.212 53.176 -2.964 RESID 44 (D): CB 44.385 44.385 44.619 -0.234 RESID 44 (D): H 7.774 7.774 8.340 -0.566 RESID 45 (A): N 125.663 125.663 121.384 4.279 RESID 45 (A): HA 4.211 4.211 4.502 -0.291 RESID 45 (A): C 175.139 175.139 177.562 -2.423 RESID 45 (A): CA 51.436 51.436 53.651 -2.216 RESID 45 (A): CB 16.232 16.232 19.212 -2.980 RESID 45 (A): H 8.324 8.324 8.408 -0.084 RESID 46 (D): N 119.288 119.288 118.755 0.533 RESID 46 (D): HA 4.825 4.825 4.739 0.086 RESID 46 (D): C 175.013 175.013 177.776 -2.763 RESID 46 (D): CA 51.161 51.161 52.816 -1.655 RESID 46 (D): CB 41.233 41.233 41.631 -0.398 RESID 46 (D): H 9.618 9.618 7.807 1.811 RESID 47 (M): N 127.347 127.347 121.881 5.466 RESID 47 (M): HA 3.456 3.456 4.130 -0.674 RESID 47 (M): C 173.605 173.605 177.833 -4.228 RESID 47 (M): CA 56.699 56.699 59.003 -2.304 RESID 47 (M): CB 29.930 29.930 32.410 -2.480 RESID 47 (M): H 9.178 9.178 8.347 0.831 RESID 48 (Y): N 121.040 121.040 117.440 3.600 RESID 48 (Y): HA 3.872 3.872 4.268 -0.396 RESID 48 (Y): CA 58.712 58.712 60.047 -1.335 RESID 48 (Y): CB 33.638 33.638 36.673 -3.035 RESID 48 (Y): H 7.881 7.881 7.610 0.271 RESID 49 (K): N 121.754 121.754 119.926 1.828 RESID 49 (K): HA 4.105 4.105 4.179 -0.074 RESID 49 (K): CA 56.385 56.385 59.072 -2.687 RESID 49 (K): CB 29.164 29.164 32.000 -2.836 RESID 49 (K): H 8.365 8.365 7.674 0.691 RESID 50 (T): N 117.557 117.557 112.127 5.430 RESID 50 (T): HA 3.586 3.586 4.008 -0.422 RESID 50 (T): CA 65.634 65.634 66.527 -0.893 RESID 50 (T): CB 65.904 65.904 67.805 -1.901 RESID 50 (T): H 8.007 8.007 7.842 0.165 RESID 51 (S): N 115.110 115.110 117.432 -2.322 RESID 51 (S): HA 3.974 3.974 4.402 -0.428 RESID 51 (S): CA 59.042 59.042 61.570 -2.528 RESID 51 (S): CB 59.835 59.835 62.928 -3.093 RESID 51 (S): H 7.606 7.606 8.038 -0.432 RESID 52 (D): N 119.713 119.713 122.252 -2.539 RESID 52 (D): HA 4.308 4.308 4.583 -0.275 RESID 52 (D): CA 54.526 54.526 56.840 -2.314 RESID 52 (D): CB 37.688 37.688 41.778 -4.090 RESID 52 (D): H 7.552 7.552 7.781 -0.229 RESID 53 (I): N 121.982 121.982 121.143 0.839 RESID 53 (I): HA 3.722 3.722 3.602 0.120 RESID 53 (I): C 175.325 175.325 177.889 -2.564 RESID 53 (I): CA 62.544 62.544 65.610 -3.066 RESID 53 (I): CB 36.699 36.699 38.046 -1.347 RESID 53 (I): H 7.815 7.815 7.807 0.008 RESID 54 (A): N 121.552 121.552 120.403 1.149 RESID 54 (A): HA 4.317 4.317 4.305 0.012 RESID 54 (A): C 177.475 177.475 178.347 -0.872 RESID 54 (A): CA 52.022 52.022 54.044 -2.022 RESID 54 (A): CB 15.984 15.984 18.514 -2.530 RESID 54 (A): H 8.332 8.332 7.702 0.630 RESID 55 (L): N 117.176 117.176 118.886 -1.710 RESID 55 (L): HA 3.934 3.934 4.093 -0.159 RESID 55 (L): C 176.532 176.532 177.839 -1.307 RESID 55 (L): CA 55.331 55.331 56.951 -1.620 RESID 55 (L): CB 38.428 38.428 42.232 -3.804 RESID 55 (L): H 8.195 8.195 8.053 0.142 RESID 56 (D): N 120.056 120.056 119.615 0.441 RESID 56 (D): HA 4.467 4.467 4.292 0.175 RESID 56 (D): C 176.585 176.585 178.791 -2.206 RESID 56 (D): CA 54.550 54.550 57.715 -3.165 RESID 56 (D): CB 38.305 38.305 40.803 -2.498 RESID 56 (D): H 7.806 7.806 8.232 -0.426 RESID 57 (Q): N 120.020 120.020 115.532 4.488 RESID 57 (Q): HA 4.123 4.123 4.406 -0.283 RESID 57 (Q): C 175.689 175.689 175.843 -0.154 RESID 57 (Q): CA 54.405 54.405 56.083 -1.678 RESID 57 (Q): CB 23.769 23.769 28.244 -4.475 RESID 57 (Q): H 7.661 7.661 7.474 0.187 RESID 58 (I): N 120.644 120.644 118.305 2.339 RESID 58 (I): HA 3.576 3.576 3.931 -0.355 RESID 58 (I): C 176.237 176.237 177.012 -0.775 RESID 58 (I): CA 62.506 62.506 61.652 0.854 RESID 58 (I): CB 36.029 36.029 39.585 -3.556 RESID 58 (I): H 8.228 8.228 7.651 0.577 RESID 59 (Q): N 115.498 115.498 118.641 -3.143 RESID 59 (Q): HA 4.142 4.142 4.251 -0.109 RESID 59 (Q): C 173.781 173.781 177.151 -3.370 RESID 59 (Q): CA 53.982 53.982 57.396 -3.414 RESID 59 (Q): CB 26.611 26.611 29.587 -2.976 RESID 59 (Q): H 8.331 8.331 8.614 -0.283 RESID 60 (G): N 106.623 106.623 106.170 0.453 RESID 60 (G): C 172.068 172.068 175.120 -3.052 RESID 60 (G): CA 42.873 42.873 45.260 -2.387 RESID 60 (G): H 7.611 7.611 7.913 -0.302 RESID 61 (N): N 117.691 117.691 118.411 -0.720 RESID 61 (N): HA 4.544 4.544 4.593 -0.049 RESID 61 (N): C 171.946 171.946 176.106 -4.160 RESID 61 (N): CA 51.569 51.569 54.468 -2.898 RESID 61 (N): CB 36.360 36.360 38.894 -2.534 RESID 61 (N): H 8.151 8.151 8.353 -0.202 RESID 62 (K): N 118.289 118.289 119.163 -0.874 RESID 62 (K): HA 4.328 4.328 4.527 -0.199 RESID 62 (K): C 171.773 171.773 174.759 -2.986 RESID 62 (K): CA 51.296 51.296 54.814 -3.518 RESID 62 (K): CB 34.683 34.683 34.478 0.205 RESID 62 (K): H 7.242 7.242 7.811 -0.569 RESID 63 (D): N 119.888 119.888 117.776 2.112 RESID 63 (D): HA 4.416 4.416 4.506 -0.090 RESID 63 (D): C 174.476 174.476 175.112 -0.636 RESID 63 (D): CA 51.461 51.461 51.781 -0.320 RESID 63 (D): CB 38.515 38.515 42.876 -4.361 RESID 63 (D): H 8.230 8.230 8.079 0.151 RESID 64 (F): N 119.789 119.789 117.138 2.651 RESID 64 (F): HA 3.816 3.816 4.609 -0.793 RESID 64 (F): CA 56.250 56.250 55.492 0.758 RESID 64 (F): CB 35.034 35.034 38.057 -3.023 RESID 64 (F): H 8.428 8.428 7.667 0.761 RESID 65 (P): HA 4.313 4.313 4.584 -0.271 RESID 65 (P): C 173.975 173.975 176.569 -2.594 RESID 65 (P): CA 60.056 60.056 62.581 -2.526 RESID 65 (P): CB 29.520 29.520 32.509 -2.989 RESID 66 (E): N 121.326 121.326 120.587 0.739 RESID 66 (E): HA 4.233 4.233 4.328 -0.095 RESID 66 (E): C 173.978 173.978 175.085 -1.107 RESID 66 (E): CA 53.531 53.531 56.293 -2.762 RESID 66 (E): CB 27.700 27.700 30.608 -2.908 RESID 66 (E): H 8.225 8.225 8.563 -0.338 RESID 67 (I): N 113.897 113.897 114.961 -1.064 RESID 67 (I): HA 5.169 5.169 4.882 0.287 RESID 67 (I): C 172.791 172.791 175.500 -2.709 RESID 67 (I): CA 56.275 56.275 58.237 -1.962 RESID 67 (I): CB 39.016 39.016 42.338 -3.322 RESID 67 (I): H 8.366 8.366 7.997 0.369 RESID 68 (Q): N 121.654 121.654 120.933 0.721 RESID 68 (Q): HA 4.519 4.519 4.706 -0.187 RESID 68 (Q): C 171.562 171.562 174.301 -2.739 RESID 68 (Q): CA 52.313 52.313 54.591 -2.278 RESID 68 (Q): CB 26.785 26.785 27.603 -0.818 RESID 68 (Q): H 8.763 8.763 8.489 0.274 RESID 69 (L): N 125.289 125.289 123.043 2.246 RESID 69 (L): HA 4.519 4.519 4.648 -0.129 RESID 69 (L): C 172.567 172.567 175.222 -2.655 RESID 69 (L): CA 51.797 51.797 54.268 -2.471 RESID 69 (L): CB 42.742 42.742 45.435 -2.693 RESID 69 (L): H 7.996 7.996 7.775 0.221 RESID 70 (D): N 123.170 123.170 119.476 3.694 RESID 70 (D): HA 4.406 4.406 4.916 -0.510 RESID 70 (D): C 171.978 171.978 174.899 -2.921 RESID 70 (D): CA 51.682 51.682 52.969 -1.287 RESID 70 (D): CB 38.729 38.729 43.687 -4.958 RESID 70 (D): H 8.278 8.278 8.309 -0.031 RESID 71 (N): N 117.524 117.524 118.517 -0.993 RESID 71 (N): HA 4.327 4.327 4.641 -0.314 RESID 71 (N): C 171.825 171.825 174.591 -2.766 RESID 71 (N): CA 51.657 51.657 53.737 -2.080 RESID 71 (N): CB 35.230 35.230 39.046 -3.816 RESID 71 (N): H 8.372 8.372 8.484 -0.112 RESID 72 (I): N 124.515 124.515 124.727 -0.212 RESID 72 (I): HA 3.929 3.929 4.093 -0.164 RESID 72 (I): C 171.607 171.607 174.560 -2.953 RESID 72 (I): CA 57.289 57.289 59.993 -2.704 RESID 72 (I): CB 38.760 38.760 41.829 -3.069 RESID 72 (I): H 7.653 7.653 8.174 -0.521 RESID 73 (D): N 125.182 125.182 125.033 0.149 RESID 73 (D): HA 4.628 4.628 4.615 0.013 RESID 73 (D): C 173.980 173.980 176.479 -2.499 RESID 73 (D): CA 49.214 49.214 53.549 -4.335 RESID 73 (D): CB 36.902 36.902 41.008 -4.106 RESID 73 (D): H 8.382 8.382 8.511 -0.129 RESID 74 (Y): N 123.092 123.092 123.761 -0.669 RESID 74 (Y): HA 3.865 3.865 4.533 -0.668 RESID 74 (Y): C 173.582 173.582 177.483 -3.901 RESID 74 (Y): CA 59.486 59.486 59.027 0.459 RESID 74 (Y): CB 34.808 34.808 38.048 -3.240 RESID 74 (Y): H 7.348 7.348 7.912 -0.564 RESID 75 (N): N 109.447 109.447 117.451 -8.004 RESID 75 (N): HA 4.925 4.925 4.778 0.147 RESID 75 (N): C 172.570 172.570 175.627 -3.057 RESID 75 (N): CA 52.618 52.618 54.900 -2.282 RESID 75 (N): CB 35.534 35.534 38.182 -2.648 RESID 75 (N): H 8.040 8.040 8.162 -0.122 RESID 76 (N): N 117.411 117.411 116.932 0.479 RESID 76 (N): HA 4.454 4.454 4.651 -0.197 RESID 76 (N): C 171.155 171.155 174.406 -3.251 RESID 76 (N): CA 50.934 50.934 54.203 -3.268 RESID 76 (N): CB 35.658 35.658 39.665 -4.007 RESID 76 (N): H 7.750 7.750 7.888 -0.138 RESID 77 (Y): N 116.878 116.878 119.344 -2.466 RESID 77 (Y): HA 4.354 4.354 4.739 -0.385 RESID 77 (Y): C 172.224 172.224 175.250 -3.026 RESID 77 (Y): CA 55.240 55.240 57.640 -2.400 RESID 77 (Y): CB 37.113 37.113 40.627 -3.514 RESID 77 (Y): H 7.789 7.789 8.149 -0.360 RESID 78 (D): N 121.352 121.352 125.279 -3.927 RESID 78 (D): HA 4.797 4.797 4.753 0.044 RESID 78 (D): C 172.623 172.623 175.357 -2.734 RESID 78 (D): CA 53.190 53.190 55.554 -2.364 RESID 78 (D): CB 41.035 41.035 42.268 -1.233 RESID 78 (D): H 9.036 9.036 8.662 0.374 RESID 79 (L): N 123.073 123.073 117.676 5.397 RESID 79 (L): HA 5.108 5.108 5.232 -0.124 RESID 79 (L): C 170.730 170.730 174.494 -3.764 RESID 79 (L): CA 51.257 51.257 53.926 -2.669 RESID 79 (L): CB 42.284 42.284 46.254 -3.970 RESID 79 (L): H 7.877 7.877 7.950 -0.073 RESID 80 (I): N 126.348 126.348 121.670 4.678 RESID 80 (I): HA 5.069 5.069 4.922 0.147 RESID 80 (I): C 171.584 171.584 174.126 -2.542 RESID 80 (I): CA 57.415 57.415 59.876 -2.461 RESID 80 (I): CB 37.998 37.998 41.856 -3.858 RESID 80 (I): H 8.704 8.704 8.811 -0.107 RESID 81 (L): N 126.303 126.303 126.203 0.100 RESID 81 (L): HA 5.123 5.123 4.733 0.390 RESID 81 (L): C 172.779 172.779 175.266 -2.487 RESID 81 (L): CA 49.509 49.509 52.828 -3.320 RESID 81 (L): CB 41.715 41.715 43.804 -2.089 RESID 81 (L): H 9.202 9.202 8.724 0.478 RESID 82 (I): N 120.931 120.931 120.830 0.101 RESID 82 (I): HA 4.847 4.847 4.787 0.060 RESID 82 (I): C 172.796 172.796 174.826 -2.030 RESID 82 (I): CA 56.881 56.881 59.511 -2.630 RESID 82 (I): CB 37.797 37.797 42.546 -4.749 RESID 82 (I): H 8.846 8.846 8.149 0.697 RESID 83 (G): N 120.905 120.905 110.896 10.009 RESID 83 (G): CA 40.557 40.557 44.056 -3.499 RESID 83 (G): H 9.558 9.558 7.966 1.592 RESID 84 (S): N 116.601 116.601 115.464 1.137 RESID 84 (S): HA 5.476 5.476 5.076 0.400 RESID 84 (S): CA 51.324 51.324 55.707 -4.383 RESID 84 (S): CB 64.271 64.271 64.629 -0.358 RESID 84 (S): H 7.533 7.533 8.636 -1.103 RESID 85 (P): HA 5.163 5.163 4.508 0.655 RESID 85 (P): C 175.590 175.590 176.300 -0.710 RESID 85 (P): CA 58.883 58.883 62.197 -3.314 RESID 85 (P): CB 30.474 30.474 32.580 -2.106 RESID 86 (V): N 116.295 116.295 118.396 -2.101 RESID 86 (V): HA 3.821 3.821 4.405 -0.584 RESID 86 (V): C 172.692 172.692 175.583 -2.891 RESID 86 (V): CA 59.812 59.812 61.070 -1.258 RESID 86 (V): CB 30.083 30.083 33.556 -3.473 RESID 86 (V): H 7.246 7.246 8.059 -0.813 RESID 87 (W): N 131.042 131.042 127.990 3.052 RESID 87 (W): HA 4.311 4.311 4.556 -0.245 RESID 87 (W): C 173.323 173.323 176.848 -3.525 RESID 87 (W): CA 50.887 50.887 58.124 -7.237 RESID 87 (W): CB 27.310 27.310 31.471 -4.161 RESID 87 (W): H 9.555 9.555 8.665 0.890 RESID 88 (S): N 122.660 122.660 117.154 5.506 RESID 88 (S): HA 4.582 4.582 4.121 0.461 RESID 88 (S): C 172.096 172.096 174.488 -2.392 RESID 88 (S): CA 55.391 55.391 59.828 -4.437 RESID 88 (S): CB 57.813 57.813 61.956 -4.143 RESID 88 (S): H 10.257 10.257 9.000 1.257 RESID 89 (G): N 128.381 128.381 110.223 18.158 RESID 89 (G): CA 42.629 42.629 45.118 -2.489 RESID 89 (G): H 6.372 6.372 8.326 -1.954 RESID 90 (Y): N 120.345 120.345 116.070 4.275 RESID 90 (Y): HA 4.189 4.189 5.038 -0.849 RESID 90 (Y): CA 53.549 53.549 53.233 0.316 RESID 90 (Y): CB 37.195 37.195 37.571 -0.376 RESID 90 (Y): H 8.113 8.113 6.966 1.147 RESID 91 (P): HA 4.834 4.834 4.681 0.153 RESID 91 (P): C 170.911 170.911 177.156 -6.245 RESID 91 (P): CA 58.835 58.835 62.507 -3.672 RESID 91 (P): CB 26.070 26.070 32.937 -6.867 RESID 92 (A): N 120.629 120.629 121.641 -1.012 RESID 92 (A): HA 3.619 3.619 3.672 -0.053 RESID 92 (A): C 176.782 176.782 176.635 0.147 RESID 92 (A): CA 49.417 49.417 52.162 -2.745 RESID 92 (A): CB 15.516 15.516 18.407 -2.892 RESID 92 (A): H 7.554 7.554 8.717 -1.163 RESID 93 (T): N 112.558 112.558 108.351 4.207 RESID 93 (T): CB 64.173 64.173 67.592 -3.419 RESID 93 (T): H 6.730 6.730 7.452 -0.722 RESID 94 (P): HA 3.859 3.859 4.620 -0.761 RESID 94 (P): C 173.309 173.309 176.138 -2.829 RESID 94 (P): CA 63.063 63.063 63.804 -0.741 RESID 94 (P): CB 29.279 29.279 32.261 -2.982 RESID 95 (I): N 111.014 111.014 117.260 -6.246 RESID 95 (I): HA 3.605 3.605 4.392 -0.787 RESID 95 (I): C 174.302 174.302 177.071 -2.769 RESID 95 (I): CA 57.181 57.181 59.701 -2.520 RESID 95 (I): CB 31.783 31.783 36.845 -5.062 RESID 95 (I): H 7.995 7.995 8.013 -0.018 RESID 96 (K): N 123.208 123.208 123.041 0.167 RESID 96 (K): HA 3.092 3.092 4.050 -0.958 RESID 96 (K): C 174.451 174.451 178.526 -4.075 RESID 96 (K): CA 57.041 57.041 59.566 -2.525 RESID 96 (K): CB 28.747 28.747 31.889 -3.142 RESID 96 (K): H 6.928 6.928 7.478 -0.550 RESID 97 (T): N 113.320 113.320 113.830 -0.510 RESID 97 (T): HA 3.436 3.436 3.828 -0.392 RESID 97 (T): C 173.221 173.221 176.225 -3.004 RESID 97 (T): CA 62.710 62.710 65.562 -2.852 RESID 97 (T): CB 65.562 65.562 68.484 -2.922 RESID 97 (T): H 6.325 6.325 8.315 -1.990 RESID 98 (L): N 120.963 120.963 121.997 -1.034 RESID 98 (L): HA 3.625 3.625 4.183 -0.558 RESID 98 (L): C 174.713 174.713 177.807 -3.094 RESID 98 (L): CA 55.514 55.514 57.369 -1.855 RESID 98 (L): CB 39.728 39.728 42.004 -2.276 RESID 98 (L): H 7.536 7.536 7.642 -0.106 RESID 99 (L): N 118.859 118.859 117.611 1.248 RESID 99 (L): HA 3.672 3.672 3.944 -0.272 RESID 99 (L): C 177.458 177.458 179.106 -1.648 RESID 99 (L): CA 55.145 55.145 58.252 -3.107 RESID 99 (L): CB 38.857 38.857 41.195 -2.338 RESID 99 (L): H 8.179 8.179 8.331 -0.152 RESID 100 (D): N 118.703 118.703 119.280 -0.577 RESID 100 (D): HA 4.221 4.221 4.324 -0.103 RESID 100 (D): C 176.472 176.472 178.378 -1.906 RESID 100 (D): CA 54.307 54.307 57.618 -3.312 RESID 100 (D): CB 37.358 37.358 40.667 -3.309 RESID 100 (D): H 7.867 7.867 7.997 -0.130 RESID 101 (Q): N 117.829 117.829 115.067 2.762 RESID 101 (Q): HA 4.200 4.200 4.310 -0.110 RESID 101 (Q): C 174.508 174.508 176.349 -1.841 RESID 101 (Q): CA 54.688 54.688 57.083 -2.395 RESID 101 (Q): CB 25.597 25.597 28.527 -2.930 RESID 101 (Q): H 7.597 7.597 7.610 -0.013 RESID 102 (M): N 118.406 118.406 112.072 6.334 RESID 102 (M): HA 3.864 3.864 5.158 -1.294 RESID 102 (M): C 172.820 172.820 176.473 -3.653 RESID 102 (M): CA 53.298 53.298 54.675 -1.377 RESID 102 (M): CB 31.207 31.207 33.806 -2.599 RESID 102 (M): H 7.434 7.434 7.781 -0.347 RESID 103 (K): N 115.889 115.889 123.340 -7.451 RESID 103 (K): HA 3.919 3.919 4.015 -0.096 RESID 103 (K): C 173.938 173.938 178.033 -4.095 RESID 103 (K): CA 56.437 56.437 59.727 -3.290 RESID 103 (K): CB 29.263 29.263 32.326 -3.063 RESID 103 (K): H 6.881 6.881 7.759 -0.878 RESID 104 (N): N 114.951 114.951 114.224 0.727 RESID 104 (N): HA 4.731 4.731 4.639 0.092 RESID 104 (N): C 172.617 172.617 175.778 -3.161 RESID 104 (N): CA 50.266 50.266 53.724 -3.458 RESID 104 (N): CB 35.783 35.783 38.271 -2.488 RESID 104 (N): H 8.493 8.493 8.224 0.269 RESID 105 (Y): N 122.680 122.680 122.228 0.452 RESID 105 (Y): HA 4.562 4.562 4.479 0.083 RESID 105 (Y): CA 55.433 55.433 60.133 -4.700 RESID 105 (Y): CB 35.832 35.832 39.507 -3.675 RESID 105 (Y): H 8.217 8.217 7.760 0.457 RESID 106 (R): N 128.872 128.872 124.655 4.217 RESID 106 (R): HA 4.265 4.265 4.376 -0.111 RESID 106 (R): CA 52.982 52.982 55.446 -2.464 RESID 106 (R): CB 28.130 28.130 31.015 -2.885 RESID 106 (R): H 8.801 8.801 8.218 0.583 RESID 107 (G): CA 42.401 42.401 43.159 -0.758 RESID 108 (E): N 117.000 117.000 120.278 -3.278 RESID 108 (E): HA 4.626 4.626 4.493 0.133 RESID 108 (E): C 174.125 174.125 175.635 -1.510 RESID 108 (E): CA 53.788 53.788 56.681 -2.893 RESID 108 (E): CB 30.440 30.440 31.645 -1.205 RESID 108 (E): H 7.514 7.514 8.271 -0.757 RESID 109 (V): N 123.398 123.398 121.825 1.573 RESID 109 (V): HA 5.337 5.337 5.198 0.139 RESID 109 (V): C 170.606 170.606 173.939 -3.333 RESID 109 (V): CA 57.280 57.280 60.382 -3.102 RESID 109 (V): CB 32.657 32.657 35.184 -2.527 RESID 109 (V): H 8.942 8.942 8.370 0.572 RESID 110 (A): N 127.905 127.905 128.609 -0.704 RESID 110 (A): HA 4.627 4.627 5.077 -0.450 RESID 110 (A): C 173.195 173.195 174.717 -1.522 RESID 110 (A): CA 47.346 47.346 49.342 -1.996 RESID 110 (A): CB 18.325 18.325 22.531 -4.206 RESID 110 (A): H 8.776 8.776 8.197 0.579 RESID 111 (S): N 110.523 110.523 114.308 -3.785 RESID 111 (S): HA 5.562 5.562 4.661 0.901 RESID 111 (S): C 170.719 170.719 172.424 -1.705 RESID 111 (S): CA 51.314 51.314 56.693 -5.378 RESID 111 (S): CB 61.907 61.907 64.722 -2.815 RESID 111 (S): H 7.480 7.480 7.759 -0.279 RESID 112 (F): N 125.567 125.567 123.727 1.840 RESID 112 (F): HA 6.356 6.356 5.060 1.296 RESID 112 (F): C 169.536 169.536 173.964 -4.428 RESID 112 (F): CA 50.371 50.371 54.971 -4.599 RESID 112 (F): CB 39.788 39.788 41.267 -1.479 RESID 112 (F): H 7.848 7.848 8.350 -0.502 RESID 113 (F): N 115.065 115.065 119.138 -4.073 RESID 113 (F): HA 6.104 6.104 5.738 0.366 RESID 113 (F): C 173.006 173.006 175.535 -2.529 RESID 113 (F): CA 50.262 50.262 55.914 -5.652 RESID 113 (F): CB 38.749 38.749 43.496 -4.747 RESID 113 (F): H 7.361 7.361 8.684 -1.323 RESID 114 (T): N 108.014 108.014 108.986 -0.972 RESID 114 (T): HA 4.999 4.999 4.723 0.276 RESID 114 (T): C 169.874 169.874 174.901 -5.027 RESID 114 (T): CA 56.500 56.500 60.793 -4.293 RESID 114 (T): CB 68.809 68.809 69.629 -0.820 RESID 114 (T): H 7.867 7.867 8.523 -0.656 RESID 115 (S): N 115.049 115.049 118.153 -3.104 RESID 115 (S): HA 5.613 5.613 4.116 1.497 RESID 115 (S): C 171.247 171.247 174.702 -3.455 RESID 115 (S): CA 54.830 54.830 58.443 -3.613 RESID 115 (S): CB 63.992 63.992 63.556 0.436 RESID 115 (S): H 8.970 8.970 7.556 1.414 RESID 116 (A): N 122.671 122.671 123.763 -1.092 RESID 116 (A): HA 4.985 4.985 4.276 0.709 RESID 116 (A): C 176.180 176.180 177.798 -1.618 RESID 116 (A): CA 49.200 49.200 51.914 -2.714 RESID 116 (A): CB 15.995 15.995 17.825 -1.830 RESID 116 (A): H 8.963 8.963 8.787 0.176 RESID 117 (G): N 107.387 107.387 106.810 0.577 RESID 117 (G): C 172.528 172.528 174.102 -1.574 RESID 117 (G): CA 43.732 43.732 45.429 -1.697 RESID 117 (G): H 9.340 9.340 7.897 1.443 RESID 118 (T): N 113.481 113.481 110.740 2.741 RESID 118 (T): HA 4.651 4.651 4.386 0.265 RESID 118 (T): C 172.067 172.067 174.643 -2.576 RESID 118 (T): CA 57.357 57.357 60.522 -3.165 RESID 118 (T): CB 69.475 69.475 69.602 -0.127 RESID 118 (T): H 9.373 9.373 7.472 1.901 RESID 119 (N): N 113.202 113.202 118.955 -5.753 RESID 119 (N): HA 4.618 4.618 4.410 0.208 RESID 119 (N): C 173.114 173.114 175.894 -2.780 RESID 119 (N): CA 51.684 51.684 54.590 -2.906 RESID 119 (N): CB 33.730 33.730 37.449 -3.719 RESID 119 (N): H 8.908 8.908 8.941 -0.033 RESID 120 (H): N 117.315 117.315 115.636 1.679 RESID 120 (H): HA 3.786 3.786 4.685 -0.899 RESID 120 (H): C 174.381 174.381 175.666 -1.285 RESID 120 (H): CA 54.516 54.516 58.119 -3.603 RESID 120 (H): CB 26.504 26.504 29.784 -3.280 RESID 120 (H): H 8.074 8.074 8.875 -0.801 RESID 121 (K): N 118.678 118.678 119.430 -0.752 RESID 121 (K): HA 3.834 3.834 4.166 -0.332 RESID 121 (K): C 176.564 176.564 177.594 -1.030 RESID 121 (K): CA 57.295 57.295 57.413 -0.117 RESID 121 (K): CB 28.942 28.942 32.312 -3.370 RESID 121 (K): H 8.336 8.336 7.893 0.443 RESID 122 (A): N 122.146 122.146 123.344 -1.198 RESID 122 (A): HA 3.695 3.695 4.310 -0.615 RESID 122 (A): C 175.163 175.163 179.929 -4.766 RESID 122 (A): CA 51.692 51.692 54.745 -3.053 RESID 122 (A): CB 15.718 15.718 18.356 -2.638 RESID 122 (A): H 7.584 7.584 8.109 -0.525 RESID 123 (Y): N 119.730 119.730 117.433 2.297 RESID 123 (Y): HA 3.153 3.153 4.138 -0.985 RESID 123 (Y): C 174.340 174.340 177.340 -3.000 RESID 123 (Y): CA 60.398 60.398 60.930 -0.532 RESID 123 (Y): CB 34.663 34.663 37.280 -2.617 RESID 123 (Y): H 7.317 7.317 8.407 -1.090 RESID 124 (V): N 118.649 118.649 118.461 0.188 RESID 124 (V): HA 3.202 3.202 3.298 -0.096 RESID 124 (V): C 175.603 175.603 178.342 -2.739 RESID 124 (V): CA 64.680 64.680 65.376 -0.696 RESID 124 (V): CB 29.289 29.289 30.477 -1.188 RESID 124 (V): H 7.799 7.799 7.013 0.786 RESID 125 (S): N 114.475 114.475 114.886 -0.411 RESID 125 (S): HA 4.032 4.032 4.081 -0.049 RESID 125 (S): C 174.849 174.849 176.575 -1.726 RESID 125 (S): CA 59.002 59.002 61.316 -2.314 RESID 125 (S): CB 59.613 59.613 63.293 -3.680 RESID 125 (S): H 7.766 7.766 7.910 -0.143 RESID 126 (H): N 119.326 119.326 123.373 -4.047 RESID 126 (H): HA 4.127 4.127 4.374 -0.247 RESID 126 (H): C 172.865 172.865 178.046 -5.181 RESID 126 (H): CA 55.706 55.706 60.110 -4.404 RESID 126 (H): CB 25.993 25.993 30.727 -4.734 RESID 126 (H): H 8.569 8.569 8.321 0.248 RESID 127 (F): N 121.044 121.044 118.561 2.483 RESID 127 (F): HA 3.174 3.174 4.411 -1.237 RESID 127 (F): C 173.378 173.378 177.672 -4.294 RESID 127 (F): CA 60.867 60.867 60.536 0.331 RESID 127 (F): CB 36.054 36.054 38.201 -2.147 RESID 127 (F): H 9.139 9.139 8.311 0.828 RESID 128 (N): N 114.893 114.893 118.627 -3.734 RESID 128 (N): HA 4.040 4.040 3.605 0.435 RESID 128 (N): C 175.230 175.230 176.749 -1.519 RESID 128 (N): CA 54.300 54.300 56.258 -1.958 RESID 128 (N): CB 36.171 36.171 37.582 -1.411 RESID 128 (N): H 7.774 7.774 7.480 0.294 RESID 129 (E): N 119.804 119.804 118.461 1.343 RESID 129 (E): HA 4.040 4.040 3.754 0.286 RESID 129 (E): C 177.052 177.052 177.074 -0.022 RESID 129 (E): CA 56.730 56.730 58.149 -1.419 RESID 129 (E): CB 27.196 27.196 28.965 -1.769 RESID 129 (E): H 7.577 7.577 7.415 0.162 RESID 130 (W): N 120.979 120.979 116.956 4.023 RESID 130 (W): HA 4.457 4.457 4.689 -0.232 RESID 130 (W): C 174.329 174.329 174.610 -0.281 RESID 130 (W): CA 54.688 54.688 56.021 -1.333 RESID 130 (W): CB 26.991 26.991 29.439 -2.448 RESID 130 (W): H 8.225 8.225 7.302 0.923 RESID 131 (A): N 120.450 120.450 120.183 0.267 RESID 131 (A): HA 3.936 3.936 4.494 -0.558 RESID 131 (A): C 172.487 172.487 175.505 -3.018 RESID 131 (A): CA 48.434 48.434 52.047 -3.613 RESID 131 (A): CB 16.288 16.288 20.777 -4.489 RESID 131 (A): H 8.081 8.081 7.651 0.430 RESID 132 (D): N 117.813 117.813 120.451 -2.638 RESID 132 (D): HA 4.208 4.208 4.480 -0.272 RESID 132 (D): C 173.804 173.804 176.832 -3.028 RESID 132 (D): CA 54.181 54.181 55.321 -1.140 RESID 132 (D): CB 39.321 39.321 41.443 -2.122 RESID 132 (D): H 6.772 6.772 7.817 -1.045 RESID 133 (G): N 115.052 115.052 113.169 1.883 RESID 133 (G): C 172.078 172.078 173.265 -1.187 RESID 133 (G): CA 42.420 42.420 44.751 -2.331 RESID 133 (G): H 8.626 8.626 8.612 0.014 RESID 134 (L): N 120.063 120.063 120.893 -0.830 RESID 134 (L): HA 4.472 4.472 4.786 -0.314 RESID 134 (L): C 174.079 174.079 175.864 -1.785 RESID 134 (L): CA 50.964 50.964 53.716 -2.752 RESID 134 (L): CB 40.370 40.370 44.789 -4.419 RESID 134 (L): H 8.094 8.094 7.563 0.531 RESID 135 (N): N 119.292 119.292 122.150 -2.858 RESID 135 (N): HA 4.623 4.623 4.714 -0.091 RESID 135 (N): C 170.527 170.527 174.653 -4.126 RESID 135 (N): CA 49.002 49.002 52.696 -3.694 RESID 135 (N): CB 33.560 33.560 38.138 -4.577 RESID 135 (N): H 8.513 8.513 8.686 -0.173 RESID 136 (V): N 125.412 125.412 124.425 0.987 RESID 136 (V): HA 4.606 4.606 4.491 0.115 RESID 136 (V): C 175.420 175.420 176.919 -1.499 RESID 136 (V): CA 58.382 58.382 62.855 -4.473 RESID 136 (V): CB 29.247 29.247 32.272 -3.025 RESID 136 (V): H 7.648 7.648 8.137 -0.489 RESID 137 (I): N 121.881 121.881 120.360 1.521 RESID 137 (I): HA 4.433 4.433 4.650 -0.217 RESID 137 (I): C 173.906 173.906 175.119 -1.213 RESID 137 (I): CA 58.978 58.978 60.536 -1.558 RESID 137 (I): CB 36.196 36.196 38.706 -2.510 RESID 137 (I): H 9.139 9.139 8.763 0.376 RESID 138 (G): N 108.226 108.226 107.057 1.169 RESID 138 (G): CA 43.391 43.391 45.684 -2.293 RESID 138 (G): H 6.645 6.645 7.475 -0.830 RESID 139 (V): N 119.408 119.408 119.587 -0.179 RESID 139 (V): HA 5.357 5.357 5.288 0.069 RESID 139 (V): C 172.327 172.327 174.814 -2.487 RESID 139 (V): CA 58.267 58.267 61.153 -2.886 RESID 139 (V): CB 32.743 32.743 35.561 -2.818 RESID 139 (V): H 8.092 8.092 8.802 -0.710 RESID 140 (A): N 127.415 127.415 128.577 -1.162 RESID 140 (A): HA 4.445 4.445 5.270 -0.825 RESID 140 (A): C 170.718 170.718 176.043 -5.325 RESID 140 (A): CA 48.900 48.900 51.129 -2.229 RESID 140 (A): CB 21.059 21.059 22.539 -1.480 RESID 140 (A): H 9.093 9.093 8.263 0.830 RESID 141 (R): N 119.287 119.287 118.586 0.701 RESID 141 (R): HA 2.487 2.487 4.566 -2.079 RESID 141 (R): C 173.375 173.375 174.407 -1.032 RESID 141 (R): CA 51.884 51.884 55.606 -3.722 RESID 141 (R): CB 28.684 28.684 30.607 -1.923 RESID 141 (R): H 7.620 7.620 8.814 -1.194 RESID 142 (D): N 125.999 125.999 117.233 8.766 RESID 142 (D): HA 3.724 3.724 4.681 -0.957 RESID 142 (D): C 169.292 169.292 175.285 -5.993 RESID 142 (D): CA 53.338 53.338 53.482 -0.144 RESID 142 (D): CB 36.677 36.677 42.261 -5.584 RESID 142 (D): H 9.482 9.482 7.862 1.620 RESID 143 (D): N 119.293 119.293 116.286 3.007 RESID 143 (D): HA 4.306 4.306 4.549 -0.243 RESID 143 (D): C 175.686 175.686 177.207 -1.521 RESID 143 (D): CA 48.905 48.905 54.154 -5.249 RESID 143 (D): CB 36.312 36.312 40.264 -3.952 RESID 143 (D): H 8.108 8.108 8.478 -0.370 RESID 144 (S): N 115.303 115.303 115.273 0.030 RESID 144 (S): HA 3.740 3.740 4.276 -0.536 RESID 144 (S): C 172.925 172.925 174.608 -1.683 RESID 144 (S): CA 59.213 59.213 60.444 -1.231 RESID 144 (S): CB 60.806 60.806 62.681 -1.875 RESID 144 (S): H 7.642 7.642 8.468 -0.826 RESID 145 (E): N 119.523 119.523 119.248 0.275 RESID 145 (E): HA 4.306 4.306 4.160 0.146 RESID 145 (E): CA 52.039 52.039 55.347 -3.308 RESID 145 (E): CB 26.800 26.800 29.577 -2.777 RESID 145 (E): H 7.771 7.771 7.821 -0.050 RESID 146 (V): N 118.683 118.683 120.750 -2.067 RESID 146 (V): HA 2.941 2.941 3.619 -0.678 RESID 146 (V): C 174.591 174.591 177.186 -2.595 RESID 146 (V): CA 63.932 63.932 66.640 -2.708 RESID 146 (V): CB 29.047 29.047 31.544 -2.497 RESID 146 (V): H 6.352 6.352 7.008 -0.656 RESID 147 (D): N 119.312 119.312 118.621 0.691 RESID 147 (D): HA 4.055 4.055 4.330 -0.275 RESID 147 (D): C 174.783 174.783 177.717 -2.934 RESID 147 (D): CA 54.241 54.241 57.008 -2.767 RESID 147 (D): CB 37.233 37.233 40.057 -2.824 RESID 147 (D): H 8.370 8.370 8.700 -0.330 RESID 148 (K): N 119.342 119.342 117.738 1.604 RESID 148 (K): HA 3.937 3.937 4.380 -0.444 RESID 148 (K): C 176.384 176.384 178.092 -1.708 RESID 148 (K): CA 55.706 55.706 57.288 -1.582 RESID 148 (K): CB 29.511 29.511 32.278 -2.767 RESID 148 (K): H 7.040 7.040 7.287 -0.247 RESID 149 (W): N 118.258 118.258 119.989 -1.731 RESID 149 (W): HA 4.591 4.591 4.931 -0.340 RESID 149 (W): C 174.212 174.212 176.036 -1.824 RESID 149 (W): CA 53.745 53.745 55.754 -2.009 RESID 149 (W): CB 26.940 26.940 28.794 -1.855 RESID 149 (W): H 7.811 7.811 7.253 0.558 RESID 150 (S): N 109.618 109.618 114.606 -4.988 RESID 150 (S): HA 4.234 4.234 4.700 -0.466 RESID 150 (S): C 170.189 170.189 174.607 -4.418 RESID 150 (S): CA 56.695 56.695 57.067 -0.372 RESID 150 (S): CB 61.935 61.935 63.613 -1.678 RESID 150 (S): H 7.793 7.793 7.560 0.233 N HA C CA CB H RESID 4 (K): 0.592 -0.399 0.410 -1.965 -2.912 0.495 RESID 5 (K): 6.636 -0.147 0.255 -1.153 -6.712 1.802 RESID 6 (T): 9.965 0.333 -3.148 -1.893 -2.251 -0.250 RESID 7 (L): 2.877 -0.112 -4.045 -3.077 -4.418 0.485 RESID 8 (I): 5.018 0.080 -3.675 -3.176 -3.193 1.509 RESID 9 (L): -0.766 0.681 -1.882 -4.184 1.011 0.156 RESID 10 (Y): -9.157 0.095 -5.059 -0.468 -2.820 -1.457 RESID 11 (Y): -1.634 -0.346 -4.969 -0.336 1.308 -0.541 RESID 12 (S): -6.304 0.913 -3.862 -3.401 0.524 -0.321 RESID 13 (W): 5.506 1.164 -0.494 -2.131 -1.996 1.987 RESID 14 (S): 1.306 -0.218 -1.317 -4.347 -2.295 1.713 RESID 15 (G): 1.277 ----- ----- -0.857 ----- -1.014 RESID 16 (E): 10.106 -0.306 ----- 0.145 -4.227 3.091 RESID 17 (T): 7.442 -0.010 -2.993 -1.021 -3.994 2.941 RESID 18 (K): -1.966 -1.417 -4.645 -2.736 -2.894 -1.128 RESID 19 (K): -1.156 -0.307 ----- -2.299 -2.827 -0.725 RESID 20 (M): 3.415 0.012 -1.170 -1.860 -4.073 0.055 RESID 21 (A): 2.742 -1.019 -2.053 -0.771 -3.289 1.149 RESID 22 (E): -3.061 -0.136 -2.232 -3.242 -2.977 0.140 RESID 23 (K): 4.280 -0.200 -1.776 -2.246 -2.720 0.210 RESID 24 (I): 4.946 -0.421 -3.242 -1.220 -2.958 1.116 RESID 25 (N): 0.693 -0.151 -3.932 -3.977 -0.399 0.061 RESID 26 (S): -1.727 -0.161 -2.861 -2.180 -2.774 -0.297 RESID 27 (E): 0.995 -0.304 -1.964 -1.549 -3.517 -0.219 RESID 28 (I): 0.723 -0.144 -2.803 -1.927 -5.438 -0.094 RESID 29 (K): 8.254 -0.224 -2.252 -1.218 -3.212 0.081 RESID 30 (D): -0.124 -0.077 -2.399 -1.395 -2.789 0.256 RESID 31 (S): -4.246 -0.141 -3.005 -1.701 -3.657 -0.144 RESID 32 (E): -1.843 0.399 -4.625 -3.964 0.206 -0.555 RESID 33 (L): 4.517 0.913 -1.987 -2.970 0.302 0.226 RESID 34 (K): 1.681 -0.144 -5.232 -1.802 -1.801 0.779 RESID 35 (E): 0.599 -2.159 -2.963 -2.464 -3.289 -0.490 RESID 36 (V): 5.431 -0.694 -4.181 -1.376 -5.673 -0.303 RESID 37 (K): 4.094 0.142 -2.226 -2.543 -2.698 -0.236 RESID 38 (V): -4.585 0.009 -2.369 -2.438 -1.497 0.238 RESID 39 (S): 2.888 -0.191 -1.206 -2.916 -3.174 0.569 RESID 40 (E): 6.217 -0.167 -2.630 -1.318 -3.211 0.312 RESID 41 (G): -1.301 ----- -3.390 -3.389 ----- -0.100 RESID 42 (T): 4.405 -0.132 -1.732 -0.508 -3.262 -0.202 RESID 43 (F): 2.480 0.552 -3.511 -4.248 -4.134 0.858 RESID 44 (D): 2.309 -0.072 ----- -2.964 -0.234 -0.566 RESID 45 (A): 4.279 -0.291 -2.423 -2.216 -2.980 -0.084 RESID 46 (D): 0.533 0.086 -2.763 -1.655 -0.398 1.811 RESID 47 (M): 5.466 -0.674 -4.228 -2.304 -2.480 0.831 RESID 48 (Y): 3.600 -0.396 ----- -1.335 -3.035 0.271 RESID 49 (K): 1.828 -0.074 ----- -2.687 -2.836 0.691 RESID 50 (T): 5.430 -0.422 ----- -0.893 -1.901 0.165 RESID 51 (S): -2.322 -0.428 ----- -2.528 -3.093 -0.432 RESID 52 (D): -2.539 -0.275 ----- -2.314 -4.090 -0.229 RESID 53 (I): 0.839 0.120 -2.564 -3.066 -1.347 0.008 RESID 54 (A): 1.149 0.012 -0.872 -2.022 -2.530 0.630 RESID 55 (L): -1.710 -0.159 -1.307 -1.620 -3.804 0.142 RESID 56 (D): 0.441 0.175 -2.206 -3.165 -2.498 -0.426 RESID 57 (Q): 4.488 -0.283 -0.154 -1.678 -4.475 0.187 RESID 58 (I): 2.339 -0.355 -0.775 0.854 -3.556 0.577 RESID 59 (Q): -3.143 -0.109 -3.370 -3.414 -2.976 -0.283 RESID 60 (G): 0.453 ----- -3.052 -2.387 ----- -0.302 RESID 61 (N): -0.720 -0.049 -4.160 -2.898 -2.534 -0.202 RESID 62 (K): -0.874 -0.199 -2.986 -3.518 0.205 -0.569 RESID 63 (D): 2.112 -0.090 -0.636 -0.320 -4.361 0.151 RESID 64 (F): 2.651 -0.793 ----- 0.758 -3.023 0.761 RESID 65 (P): ----- -0.271 -2.594 -2.526 -2.989 ----- RESID 66 (E): 0.739 -0.095 -1.107 -2.762 -2.908 -0.338 RESID 67 (I): -1.064 0.287 -2.709 -1.962 -3.322 0.369 RESID 68 (Q): 0.721 -0.187 -2.739 -2.278 -0.818 0.274 RESID 69 (L): 2.246 -0.129 -2.655 -2.471 -2.693 0.221 RESID 70 (D): 3.694 -0.510 -2.921 -1.287 -4.958 -0.031 RESID 71 (N): -0.993 -0.314 -2.766 -2.080 -3.816 -0.112 RESID 72 (I): -0.212 -0.164 -2.953 -2.704 -3.069 -0.521 RESID 73 (D): 0.149 0.013 -2.499 -4.335 -4.106 -0.129 RESID 74 (Y): -0.669 -0.668 -3.901 0.459 -3.240 -0.564 RESID 75 (N): -8.004 0.147 -3.057 -2.282 -2.648 -0.122 RESID 76 (N): 0.479 -0.197 -3.251 -3.268 -4.007 -0.138 RESID 77 (Y): -2.466 -0.385 -3.026 -2.400 -3.514 -0.360 RESID 78 (D): -3.927 0.044 -2.734 -2.364 -1.233 0.374 RESID 79 (L): 5.397 -0.124 -3.764 -2.669 -3.970 -0.073 RESID 80 (I): 4.678 0.147 -2.542 -2.461 -3.858 -0.107 RESID 81 (L): 0.100 0.390 -2.487 -3.320 -2.089 0.478 RESID 82 (I): 0.101 0.060 -2.030 -2.630 -4.749 0.697 RESID 83 (G): 10.009 ----- ----- -3.499 ----- 1.592 RESID 84 (S): 1.137 0.400 ----- -4.383 -0.358 -1.103 RESID 85 (P): ----- 0.655 -0.710 -3.314 -2.106 ----- RESID 86 (V): -2.101 -0.584 -2.891 -1.258 -3.473 -0.813 RESID 87 (W): 3.052 -0.245 -3.525 -7.237 -4.161 0.890 RESID 88 (S): 5.506 0.461 -2.392 -4.437 -4.143 1.257 RESID 89 (G): 18.158 ----- ----- -2.489 ----- -1.954 RESID 90 (Y): 4.275 -0.849 ----- 0.316 -0.376 1.147 RESID 91 (P): ----- 0.153 -6.245 -3.672 -6.867 ----- RESID 92 (A): -1.012 -0.053 0.147 -2.745 -2.892 -1.163 RESID 93 (T): 4.207 ----- ----- ----- -3.419 -0.722 RESID 94 (P): ----- -0.761 -2.829 -0.741 -2.982 ----- RESID 95 (I): -6.246 -0.787 -2.769 -2.520 -5.062 -0.018 RESID 96 (K): 0.167 -0.958 -4.075 -2.525 -3.142 -0.550 RESID 97 (T): -0.510 -0.392 -3.004 -2.852 -2.922 -1.990 RESID 98 (L): -1.034 -0.558 -3.094 -1.855 -2.276 -0.106 RESID 99 (L): 1.248 -0.272 -1.648 -3.107 -2.338 -0.152 RESID 100 (D): -0.577 -0.103 -1.906 -3.312 -3.309 -0.130 RESID 101 (Q): 2.762 -0.110 -1.841 -2.395 -2.930 -0.013 RESID 102 (M): 6.334 -1.294 -3.653 -1.377 -2.599 -0.347 RESID 103 (K): -7.451 -0.096 -4.095 -3.290 -3.063 -0.878 RESID 104 (N): 0.727 0.092 -3.161 -3.458 -2.488 0.269 RESID 105 (Y): 0.452 0.083 ----- -4.700 -3.675 0.457 RESID 106 (R): 4.217 -0.111 ----- -2.464 -2.885 0.583 RESID 107 (G): ----- ----- ----- -0.758 ----- ----- RESID 108 (E): -3.278 0.133 -1.510 -2.893 -1.205 -0.757 RESID 109 (V): 1.573 0.139 -3.333 -3.102 -2.527 0.572 RESID 110 (A): -0.704 -0.450 -1.522 -1.996 -4.206 0.579 RESID 111 (S): -3.785 0.901 -1.705 -5.378 -2.815 -0.279 RESID 112 (F): 1.840 1.296 -4.428 -4.599 -1.479 -0.502 RESID 113 (F): -4.073 0.366 -2.529 -5.652 -4.747 -1.323 RESID 114 (T): -0.972 0.276 -5.027 -4.293 -0.820 -0.656 RESID 115 (S): -3.104 1.497 -3.455 -3.613 0.436 1.414 RESID 116 (A): -1.092 0.709 -1.618 -2.714 -1.830 0.176 RESID 117 (G): 0.577 ----- -1.574 -1.697 ----- 1.443 RESID 118 (T): 2.741 0.265 -2.576 -3.165 -0.127 1.901 RESID 119 (N): -5.753 0.208 -2.780 -2.906 -3.719 -0.033 RESID 120 (H): 1.679 -0.899 -1.285 -3.603 -3.280 -0.801 RESID 121 (K): -0.752 -0.332 -1.030 -0.117 -3.370 0.443 RESID 122 (A): -1.198 -0.615 -4.766 -3.053 -2.638 -0.525 RESID 123 (Y): 2.297 -0.985 -3.000 -0.532 -2.617 -1.090 RESID 124 (V): 0.188 -0.096 -2.739 -0.696 -1.188 0.786 RESID 125 (S): -0.411 -0.049 -1.726 -2.314 -3.680 -0.143 RESID 126 (H): -4.047 -0.247 -5.181 -4.404 -4.734 0.248 RESID 127 (F): 2.483 -1.237 -4.294 0.331 -2.147 0.828 RESID 128 (N): -3.734 0.435 -1.519 -1.958 -1.411 0.294 RESID 129 (E): 1.343 0.286 -0.022 -1.419 -1.769 0.162 RESID 130 (W): 4.023 -0.232 -0.281 -1.333 -2.448 0.923 RESID 131 (A): 0.267 -0.558 -3.018 -3.613 -4.489 0.430 RESID 132 (D): -2.638 -0.272 -3.028 -1.140 -2.122 -1.045 RESID 133 (G): 1.883 ----- -1.187 -2.331 ----- 0.014 RESID 134 (L): -0.830 -0.314 -1.785 -2.752 -4.419 0.531 RESID 135 (N): -2.858 -0.091 -4.126 -3.694 -4.577 -0.173 RESID 136 (V): 0.987 0.115 -1.499 -4.473 -3.025 -0.489 RESID 137 (I): 1.521 -0.217 -1.213 -1.558 -2.510 0.376 RESID 138 (G): 1.169 ----- ----- -2.293 ----- -0.830 RESID 139 (V): -0.179 0.069 -2.487 -2.886 -2.818 -0.710 RESID 140 (A): -1.162 -0.825 -5.325 -2.229 -1.480 0.830 RESID 141 (R): 0.701 -2.079 -1.032 -3.722 -1.923 -1.194 RESID 142 (D): 8.766 -0.957 -5.993 -0.144 -5.584 1.620 RESID 143 (D): 3.007 -0.243 -1.521 -5.249 -3.952 -0.370 RESID 144 (S): 0.030 -0.536 -1.683 -1.231 -1.875 -0.826 RESID 145 (E): 0.275 0.146 ----- -3.308 -2.777 -0.050 RESID 146 (V): -2.067 -0.678 -2.595 -2.708 -2.497 -0.656 RESID 147 (D): 0.691 -0.275 -2.934 -2.767 -2.824 -0.330 RESID 148 (K): 1.604 -0.444 -1.708 -1.582 -2.767 -0.247 RESID 149 (W): -1.731 -0.340 -1.824 -2.009 -1.855 0.558 RESID 150 (S): -4.988 -0.466 -4.418 -0.372 -1.678 0.233 DATA CS_STAT_INFO N RMS: 3.874 ppm Count: 143 Average Difference: -0.917 +/- 3.777 ppm DATA CS_STAT_INFO HA RMS: 0.547 ppm Count: 138 Average Difference: 0.165 +/- 0.523 ppm DATA CS_STAT_INFO C RMS: 2.949 ppm Count: 127 Average Difference: 2.641 +/- 1.318 ppm DATA CS_STAT_INFO CA RMS: 2.739 ppm Count: 147 Average Difference: 2.400 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 3.141 ppm Count: 139 Average Difference: 2.803 +/- 1.422 ppm DATA CS_STAT_INFO HN RMS: 0.822 ppm Count: 143 Average Difference: -0.089 +/- 0.820 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.638 125.638 127.609 -1.971 RESID 3 (A): HA 4.365 4.365 4.545 -0.180 RESID 3 (A): CA 49.298 49.298 52.506 -3.208 RESID 3 (A): CB 16.859 16.859 19.231 -2.372 RESID 3 (A): H 8.325 8.325 8.605 -0.280 RESID 4 (K): N 121.813 121.813 118.845 2.968 RESID 4 (K): HA 4.227 4.227 4.603 -0.376 RESID 4 (K): C 174.574 174.574 173.765 0.809 RESID 4 (K): CA 53.781 53.781 55.350 -1.569 RESID 4 (K): CB 31.490 31.490 34.169 -2.679 RESID 4 (K): H 8.486 8.486 7.683 0.803 RESID 5 (K): N 129.722 129.722 119.642 10.080 RESID 5 (K): HA 4.518 4.518 4.439 0.079 RESID 5 (K): C 174.720 174.720 174.395 0.325 RESID 5 (K): CA 54.722 54.722 55.945 -1.223 RESID 5 (K): CB 29.785 29.785 36.193 -6.408 RESID 5 (K): H 10.015 10.015 8.369 1.646 RESID 6 (T): N 126.254 126.254 116.801 9.453 RESID 6 (T): HA 5.654 5.654 5.152 0.502 RESID 6 (T): C 169.926 169.926 172.932 -3.006 RESID 6 (T): CA 60.598 60.598 62.286 -1.688 RESID 6 (T): CB 68.041 68.041 70.009 -1.968 RESID 6 (T): H 8.538 8.538 8.704 -0.166 RESID 7 (L): N 130.775 130.775 129.156 1.619 RESID 7 (L): HA 4.594 4.594 4.954 -0.360 RESID 7 (L): C 170.404 170.404 174.268 -3.864 RESID 7 (L): CA 49.933 49.933 53.289 -3.356 RESID 7 (L): CB 40.728 40.728 44.077 -3.349 RESID 7 (L): H 8.575 8.575 8.815 -0.240 RESID 8 (I): N 127.242 127.242 123.233 4.009 RESID 8 (I): HA 4.848 4.848 4.706 0.142 RESID 8 (I): C 170.936 170.936 174.267 -3.331 RESID 8 (I): CA 57.252 57.252 60.211 -2.959 RESID 8 (I): CB 36.935 36.935 40.294 -3.359 RESID 8 (I): H 9.217 9.217 7.825 1.392 RESID 9 (L): N 127.183 127.183 126.002 1.181 RESID 9 (L): HA 5.694 5.694 4.632 1.062 RESID 9 (L): C 173.824 173.824 174.522 -0.698 RESID 9 (L): CA 49.839 49.839 53.785 -3.946 RESID 9 (L): CB 43.963 43.963 45.403 -1.440 RESID 9 (L): H 9.248 9.248 8.617 0.631 RESID 10 (Y): N 113.330 113.330 115.141 -1.811 RESID 10 (Y): HA 5.514 5.514 5.274 0.240 RESID 10 (Y): C 167.898 167.898 173.941 -6.043 RESID 10 (Y): CA 52.875 52.875 55.408 -2.533 RESID 10 (Y): CB 38.436 38.436 40.327 -1.891 RESID 10 (Y): H 7.306 7.306 8.059 -0.753 RESID 11 (Y): N 121.297 121.297 124.957 -3.660 RESID 11 (Y): HA 4.762 4.762 5.400 -0.638 RESID 11 (Y): C 169.698 169.698 175.353 -5.655 RESID 11 (Y): CA 54.047 54.047 55.439 -1.392 RESID 11 (Y): CB 40.538 40.538 39.201 1.337 RESID 11 (Y): H 7.891 7.891 8.276 -0.385 RESID 12 (S): N 117.763 117.763 124.713 -6.950 RESID 12 (S): HA 4.679 4.679 4.376 0.303 RESID 12 (S): C 170.075 170.075 174.127 -4.052 RESID 12 (S): CA 53.619 53.619 57.667 -4.048 RESID 12 (S): CB 62.847 62.847 63.257 -0.410 RESID 12 (S): H 7.557 7.557 8.617 -1.060 RESID 13 (W): N 135.232 135.232 130.368 4.864 RESID 13 (W): HA 4.636 4.636 3.814 0.822 RESID 13 (W): C 175.708 175.708 176.850 -1.142 RESID 13 (W): CA 58.116 58.116 59.945 -1.829 RESID 13 (W): CB 27.635 27.635 29.720 -2.085 RESID 13 (W): H 9.755 9.755 7.930 1.825 RESID 14 (S): N 113.789 113.789 113.295 0.494 RESID 14 (S): HA 4.223 4.223 4.502 -0.279 RESID 14 (S): C 172.747 172.747 174.467 -1.720 RESID 14 (S): CA 53.828 53.828 58.086 -4.258 RESID 14 (S): CB 60.037 60.037 62.819 -2.782 RESID 14 (S): H 10.026 10.026 8.556 1.470 RESID 15 (G): N 110.489 110.489 109.608 0.881 RESID 15 (G): CA 44.659 44.659 45.404 -0.745 RESID 15 (G): H 7.391 7.391 8.119 -0.728 RESID 16 (E): N 129.005 129.005 120.880 8.125 RESID 16 (E): HA 4.063 4.063 4.232 -0.169 RESID 16 (E): CA 56.761 56.761 58.293 -1.532 RESID 16 (E): CB 26.412 26.412 29.686 -3.274 RESID 16 (E): H 11.550 11.550 8.513 3.037 RESID 17 (T): N 123.016 123.016 113.601 9.415 RESID 17 (T): HA 4.035 4.035 3.971 0.064 RESID 17 (T): C 173.360 173.360 175.539 -2.179 RESID 17 (T): CA 64.303 64.303 64.479 -0.176 RESID 17 (T): CB 63.999 63.999 68.518 -4.519 RESID 17 (T): H 11.293 11.293 8.326 2.967 RESID 18 (K): N 120.156 120.156 120.273 -0.117 RESID 18 (K): HA 2.856 2.856 3.992 -1.136 RESID 18 (K): C 173.901 173.901 178.378 -4.477 RESID 18 (K): CA 56.834 56.834 58.253 -1.419 RESID 18 (K): CB 29.481 29.481 32.447 -2.966 RESID 18 (K): H 6.940 6.940 7.853 -0.913 RESID 19 (K): N 117.237 117.237 118.856 -1.619 RESID 19 (K): HA 3.923 3.923 4.016 -0.093 RESID 19 (K): CA 56.324 56.324 58.586 -2.262 RESID 19 (K): CB 29.361 29.361 31.939 -2.578 RESID 19 (K): H 7.212 7.212 7.974 -0.762 RESID 20 (M): N 119.268 119.268 114.774 4.494 RESID 20 (M): HA 4.413 4.413 4.155 0.258 RESID 20 (M): C 173.625 173.625 175.628 -2.003 RESID 20 (M): CA 52.261 52.261 54.987 -2.726 RESID 20 (M): CB 26.680 26.680 31.500 -4.820 RESID 20 (M): H 7.600 7.600 8.242 -0.642 RESID 21 (A): N 123.669 123.669 120.489 3.180 RESID 21 (A): HA 3.482 3.482 3.883 -0.401 RESID 21 (A): C 176.628 176.628 178.943 -2.315 RESID 21 (A): CA 52.374 52.374 53.434 -1.060 RESID 21 (A): CB 16.495 16.495 19.196 -2.701 RESID 21 (A): H 8.738 8.738 7.573 1.165 RESID 22 (E): N 117.242 117.242 119.387 -2.145 RESID 22 (E): HA 3.673 3.673 3.924 -0.251 RESID 22 (E): C 176.698 176.698 178.923 -2.225 RESID 22 (E): CA 56.540 56.540 59.349 -2.809 RESID 22 (E): CB 26.434 26.434 29.349 -2.915 RESID 22 (E): H 7.959 7.959 8.113 -0.154 RESID 23 (K): N 123.302 123.302 119.816 3.486 RESID 23 (K): HA 3.821 3.821 4.011 -0.190 RESID 23 (K): C 177.389 177.389 178.436 -1.047 RESID 23 (K): CA 56.922 56.922 59.278 -2.356 RESID 23 (K): CB 29.514 29.514 31.855 -2.341 RESID 23 (K): H 7.703 7.703 7.402 0.301 RESID 24 (I): N 122.208 122.208 118.277 3.931 RESID 24 (I): HA 3.283 3.283 3.653 -0.370 RESID 24 (I): C 174.934 174.934 177.470 -2.536 RESID 24 (I): CA 63.292 63.292 65.187 -1.895 RESID 24 (I): CB 34.738 34.738 37.733 -2.995 RESID 24 (I): H 8.535 8.535 8.018 0.517 RESID 25 (N): N 118.640 118.640 118.046 0.594 RESID 25 (N): HA 4.227 4.227 4.417 -0.190 RESID 25 (N): C 173.530 173.530 177.238 -3.708 RESID 25 (N): CA 52.211 52.211 56.553 -4.342 RESID 25 (N): CB 38.104 38.104 38.734 -0.630 RESID 25 (N): H 8.317 8.317 7.983 0.334 RESID 26 (S): N 111.990 111.990 115.414 -3.424 RESID 26 (S): HA 4.153 4.153 4.295 -0.142 RESID 26 (S): C 172.110 172.110 175.774 -3.664 RESID 26 (S): CA 57.905 57.905 61.086 -3.181 RESID 26 (S): CB 60.655 60.655 63.409 -2.754 RESID 26 (S): H 7.369 7.369 7.662 -0.293 RESID 27 (E): N 120.201 120.201 118.972 1.229 RESID 27 (E): HA 4.101 4.101 4.236 -0.135 RESID 27 (E): C 173.673 173.673 177.251 -3.578 RESID 27 (E): CA 54.235 54.235 57.414 -3.179 RESID 27 (E): CB 26.601 26.601 30.316 -3.715 RESID 27 (E): H 7.451 7.451 8.090 -0.639 RESID 28 (I): N 118.762 118.762 118.834 -0.072 RESID 28 (I): HA 4.199 4.199 4.122 0.077 RESID 28 (I): C 172.487 172.487 174.997 -2.510 RESID 28 (I): CA 57.732 57.732 61.038 -3.306 RESID 28 (I): CB 35.738 35.738 39.485 -3.747 RESID 28 (I): H 7.255 7.255 7.504 -0.249 RESID 29 (K): N 130.563 130.563 123.807 6.756 RESID 29 (K): HA 4.002 4.002 4.454 -0.452 RESID 29 (K): C 174.386 174.386 176.390 -2.004 RESID 29 (K): CA 55.535 55.535 55.927 -0.392 RESID 29 (K): CB 29.586 29.586 33.780 -4.194 RESID 29 (K): H 8.564 8.564 8.633 -0.069 RESID 30 (D): N 119.357 119.357 122.291 -2.934 RESID 30 (D): HA 4.402 4.402 4.383 0.019 RESID 30 (D): C 172.570 172.570 175.204 -2.634 RESID 30 (D): CA 53.436 53.436 54.944 -1.508 RESID 30 (D): CB 36.744 36.744 40.240 -3.496 RESID 30 (D): H 8.920 8.920 8.863 0.057 RESID 31 (S): N 114.019 114.019 113.533 0.486 RESID 31 (S): HA 4.782 4.782 5.061 -0.279 RESID 31 (S): C 171.150 171.150 175.102 -3.952 RESID 31 (S): CA 55.551 55.551 58.306 -2.755 RESID 31 (S): CB 62.259 62.259 64.493 -2.234 RESID 31 (S): H 8.006 8.006 8.006 0.000 RESID 32 (E): N 121.455 121.455 123.744 -2.289 RESID 32 (E): HA 4.740 4.740 4.625 0.115 RESID 32 (E): C 171.185 171.185 175.409 -4.224 RESID 32 (E): CA 52.081 52.081 54.908 -2.827 RESID 32 (E): CB 30.827 30.827 31.965 -1.139 RESID 32 (E): H 8.145 8.145 9.022 -0.877 RESID 33 (L): N 126.176 126.176 121.886 4.290 RESID 33 (L): HA 5.306 5.306 4.737 0.569 RESID 33 (L): C 173.365 173.365 175.791 -2.426 RESID 33 (L): CA 51.440 51.440 53.979 -2.539 RESID 33 (L): CB 43.635 43.635 45.000 -1.365 RESID 33 (L): H 8.589 8.589 8.526 0.063 RESID 34 (K): N 127.200 127.200 124.076 3.124 RESID 34 (K): HA 4.596 4.596 4.809 -0.213 RESID 34 (K): C 169.622 169.622 174.577 -4.955 RESID 34 (K): CA 52.329 52.329 54.277 -1.948 RESID 34 (K): CB 34.200 34.200 36.737 -2.537 RESID 34 (K): H 9.380 9.380 8.475 0.905 RESID 35 (E): N 122.324 122.324 118.744 3.580 RESID 35 (E): HA 3.333 3.333 5.018 -1.685 RESID 35 (E): C 172.734 172.734 174.980 -2.246 RESID 35 (E): CA 52.612 52.612 55.044 -2.432 RESID 35 (E): CB 29.319 29.319 32.409 -3.090 RESID 35 (E): H 8.094 8.094 8.381 -0.287 RESID 36 (V): N 126.781 126.781 123.006 3.775 RESID 36 (V): HA 3.839 3.839 4.402 -0.563 RESID 36 (V): C 171.482 171.482 175.046 -3.564 RESID 36 (V): CA 59.405 59.405 61.376 -1.971 RESID 36 (V): CB 29.348 29.348 33.939 -4.591 RESID 36 (V): H 8.660 8.660 8.759 -0.099 RESID 37 (K): N 126.065 126.065 123.179 2.886 RESID 37 (K): HA 4.965 4.965 4.235 0.730 RESID 37 (K): C 173.187 173.187 174.792 -1.605 RESID 37 (K): CA 52.280 52.280 54.792 -2.512 RESID 37 (K): CB 32.921 32.921 36.429 -3.508 RESID 37 (K): H 7.809 7.809 8.095 -0.286 RESID 38 (V): N 111.020 111.020 114.628 -3.608 RESID 38 (V): HA 4.824 4.824 4.623 0.201 RESID 38 (V): C 173.604 173.604 175.203 -1.599 RESID 38 (V): CA 56.383 56.383 59.412 -3.029 RESID 38 (V): CB 32.376 32.376 34.574 -2.198 RESID 38 (V): H 8.305 8.305 8.156 0.149 RESID 39 (S): N 117.887 117.887 115.889 1.998 RESID 39 (S): HA 4.183 4.183 4.481 -0.298 RESID 39 (S): C 173.538 173.538 174.495 -0.957 RESID 39 (S): CA 56.279 56.279 58.437 -2.158 RESID 39 (S): CB 60.537 60.537 64.092 -3.555 RESID 39 (S): H 8.847 8.847 8.545 0.302 RESID 40 (E): N 126.316 126.316 120.106 6.210 RESID 40 (E): HA 4.154 4.154 4.356 -0.202 RESID 40 (E): C 174.586 174.586 177.366 -2.780 RESID 40 (E): CA 55.812 55.812 57.444 -1.632 RESID 40 (E): CB 26.720 26.720 30.034 -3.314 RESID 40 (E): H 9.049 9.049 8.449 0.600 RESID 41 (G): N 112.494 112.494 113.821 -1.327 RESID 41 (G): C 171.994 171.994 175.622 -3.628 RESID 41 (G): CA 42.462 42.462 46.107 -3.645 RESID 41 (G): H 8.780 8.780 8.760 0.020 RESID 42 (T): N 118.631 118.631 115.433 3.198 RESID 42 (T): HA 3.582 3.582 3.755 -0.173 RESID 42 (T): C 171.225 171.225 173.468 -2.243 RESID 42 (T): CA 64.104 64.104 64.914 -0.810 RESID 42 (T): CB 65.914 65.914 69.306 -3.392 RESID 42 (T): H 7.737 7.737 7.510 0.227 RESID 43 (F): N 116.279 116.279 115.472 0.807 RESID 43 (F): HA 5.020 5.020 4.631 0.389 RESID 43 (F): C 170.141 170.141 174.128 -3.987 RESID 43 (F): CA 52.472 52.472 56.514 -4.042 RESID 43 (F): CB 37.385 37.385 42.229 -4.844 RESID 43 (F): H 8.114 8.114 7.678 0.436 RESID 44 (D): N 121.513 121.513 121.314 0.199 RESID 44 (D): HA 4.851 4.851 4.888 -0.037 RESID 44 (D): CA 50.212 50.212 53.207 -2.995 RESID 44 (D): CB 44.385 44.385 41.963 2.422 RESID 44 (D): H 7.774 7.774 8.455 -0.681 RESID 45 (A): N 125.663 125.663 118.690 6.973 RESID 45 (A): HA 4.211 4.211 4.561 -0.350 RESID 45 (A): C 175.139 175.139 176.757 -1.618 RESID 45 (A): CA 51.436 51.436 52.012 -0.576 RESID 45 (A): CB 16.232 16.232 19.893 -3.661 RESID 45 (A): H 8.324 8.324 8.344 -0.020 RESID 46 (D): N 119.288 119.288 119.747 -0.459 RESID 46 (D): HA 4.825 4.825 4.748 0.077 RESID 46 (D): C 175.013 175.013 176.076 -1.063 RESID 46 (D): CA 51.161 51.161 53.298 -2.137 RESID 46 (D): CB 41.233 41.233 43.207 -1.974 RESID 46 (D): H 9.618 9.618 7.954 1.664 RESID 47 (M): N 127.347 127.347 119.930 7.417 RESID 47 (M): HA 3.456 3.456 4.277 -0.821 RESID 47 (M): C 173.605 173.605 177.623 -4.018 RESID 47 (M): CA 56.699 56.699 58.608 -1.909 RESID 47 (M): CB 29.930 29.930 33.311 -3.381 RESID 47 (M): H 9.178 9.178 8.226 0.952 RESID 48 (Y): N 121.040 121.040 116.758 4.282 RESID 48 (Y): HA 3.872 3.872 4.447 -0.575 RESID 48 (Y): CA 58.712 58.712 59.388 -0.676 RESID 48 (Y): CB 33.638 33.638 37.182 -3.544 RESID 48 (Y): H 7.881 7.881 8.319 -0.438 RESID 49 (K): N 121.754 121.754 120.183 1.571 RESID 49 (K): HA 4.105 4.105 4.145 -0.040 RESID 49 (K): CA 56.385 56.385 58.684 -2.299 RESID 49 (K): CB 29.164 29.164 31.958 -2.794 RESID 49 (K): H 8.365 8.365 7.239 1.126 RESID 50 (T): N 117.557 117.557 111.481 6.076 RESID 50 (T): HA 3.586 3.586 4.220 -0.634 RESID 50 (T): CA 65.634 65.634 65.732 -0.098 RESID 50 (T): CB 65.904 65.904 68.601 -2.697 RESID 50 (T): H 8.007 8.007 8.057 -0.050 RESID 51 (S): N 115.110 115.110 115.515 -0.405 RESID 51 (S): HA 3.974 3.974 4.530 -0.556 RESID 51 (S): CA 59.042 59.042 60.293 -1.251 RESID 51 (S): CB 59.835 59.835 62.970 -3.135 RESID 51 (S): H 7.606 7.606 7.870 -0.264 RESID 52 (D): N 119.713 119.713 122.637 -2.924 RESID 52 (D): HA 4.308 4.308 4.693 -0.385 RESID 52 (D): CA 54.526 54.526 56.531 -2.005 RESID 52 (D): CB 37.688 37.688 41.968 -4.280 RESID 52 (D): H 7.552 7.552 8.002 -0.450 RESID 53 (I): N 121.982 121.982 120.909 1.073 RESID 53 (I): HA 3.722 3.722 3.677 0.045 RESID 53 (I): C 175.325 175.325 178.050 -2.725 RESID 53 (I): CA 62.544 62.544 65.337 -2.793 RESID 53 (I): CB 36.699 36.699 38.016 -1.317 RESID 53 (I): H 7.815 7.815 7.710 0.105 RESID 54 (A): N 121.552 121.552 119.216 2.336 RESID 54 (A): HA 4.317 4.317 4.387 -0.070 RESID 54 (A): C 177.475 177.475 178.182 -0.707 RESID 54 (A): CA 52.022 52.022 53.807 -1.786 RESID 54 (A): CB 15.984 15.984 18.933 -2.949 RESID 54 (A): H 8.332 8.332 7.673 0.659 RESID 55 (L): N 117.176 117.176 119.444 -2.268 RESID 55 (L): HA 3.934 3.934 4.308 -0.374 RESID 55 (L): C 176.532 176.532 177.852 -1.320 RESID 55 (L): CA 55.331 55.331 56.471 -1.140 RESID 55 (L): CB 38.428 38.428 42.636 -4.208 RESID 55 (L): H 8.195 8.195 7.632 0.563 RESID 56 (D): N 120.056 120.056 120.217 -0.161 RESID 56 (D): HA 4.467 4.467 4.168 0.299 RESID 56 (D): C 176.585 176.585 177.995 -1.410 RESID 56 (D): CA 54.550 54.550 57.805 -3.255 RESID 56 (D): CB 38.305 38.305 40.735 -2.430 RESID 56 (D): H 7.806 7.806 8.551 -0.745 RESID 57 (Q): N 120.020 120.020 115.592 4.428 RESID 57 (Q): HA 4.123 4.123 4.225 -0.102 RESID 57 (Q): C 175.689 175.689 177.229 -1.540 RESID 57 (Q): CA 54.405 54.405 56.935 -2.530 RESID 57 (Q): CB 23.769 23.769 28.913 -5.144 RESID 57 (Q): H 7.661 7.661 7.693 -0.032 RESID 58 (I): N 120.644 120.644 118.676 1.968 RESID 58 (I): HA 3.576 3.576 4.363 -0.787 RESID 58 (I): C 176.237 176.237 176.921 -0.684 RESID 58 (I): CA 62.506 62.506 62.232 0.274 RESID 58 (I): CB 36.029 36.029 39.210 -3.181 RESID 58 (I): H 8.228 8.228 7.808 0.420 RESID 59 (Q): N 115.498 115.498 118.517 -3.019 RESID 59 (Q): HA 4.142 4.142 4.234 -0.092 RESID 59 (Q): C 173.781 173.781 176.952 -3.171 RESID 59 (Q): CA 53.982 53.982 56.968 -2.986 RESID 59 (Q): CB 26.611 26.611 29.194 -2.583 RESID 59 (Q): H 8.331 8.331 8.345 -0.014 RESID 60 (G): N 106.623 106.623 106.173 0.450 RESID 60 (G): C 172.068 172.068 174.985 -2.917 RESID 60 (G): CA 42.873 42.873 45.248 -2.375 RESID 60 (G): H 7.611 7.611 8.240 -0.629 RESID 61 (N): N 117.691 117.691 117.384 0.307 RESID 61 (N): HA 4.544 4.544 4.737 -0.193 RESID 61 (N): C 171.946 171.946 175.893 -3.947 RESID 61 (N): CA 51.569 51.569 54.190 -2.621 RESID 61 (N): CB 36.360 36.360 39.420 -3.060 RESID 61 (N): H 8.151 8.151 8.209 -0.058 RESID 62 (K): N 118.289 118.289 119.779 -1.490 RESID 62 (K): HA 4.328 4.328 4.621 -0.293 RESID 62 (K): C 171.773 171.773 174.824 -3.051 RESID 62 (K): CA 51.296 51.296 54.512 -3.216 RESID 62 (K): CB 34.683 34.683 34.268 0.415 RESID 62 (K): H 7.242 7.242 7.720 -0.478 RESID 63 (D): N 119.888 119.888 118.826 1.062 RESID 63 (D): HA 4.416 4.416 4.773 -0.357 RESID 63 (D): C 174.476 174.476 175.832 -1.356 RESID 63 (D): CA 51.461 51.461 52.819 -1.358 RESID 63 (D): CB 38.515 38.515 42.556 -4.041 RESID 63 (D): H 8.230 8.230 8.220 0.010 RESID 64 (F): N 119.789 119.789 119.116 0.673 RESID 64 (F): HA 3.816 3.816 4.704 -0.888 RESID 64 (F): CA 56.250 56.250 55.647 0.604 RESID 64 (F): CB 35.034 35.034 38.100 -3.066 RESID 64 (F): H 8.428 8.428 7.882 0.546 RESID 65 (P): HA 4.313 4.313 4.424 -0.111 RESID 65 (P): C 173.975 173.975 175.889 -1.914 RESID 65 (P): CA 60.056 60.056 62.606 -2.550 RESID 65 (P): CB 29.520 29.520 32.473 -2.953 RESID 66 (E): N 121.326 121.326 118.584 2.742 RESID 66 (E): HA 4.233 4.233 4.441 -0.208 RESID 66 (E): C 173.978 173.978 175.696 -1.718 RESID 66 (E): CA 53.531 53.531 55.439 -1.908 RESID 66 (E): CB 27.700 27.700 31.152 -3.452 RESID 66 (E): H 8.225 8.225 8.388 -0.163 RESID 67 (I): N 113.897 113.897 114.111 -0.214 RESID 67 (I): HA 5.169 5.169 4.669 0.500 RESID 67 (I): C 172.791 172.791 176.023 -3.232 RESID 67 (I): CA 56.275 56.275 59.415 -3.140 RESID 67 (I): CB 39.016 39.016 40.820 -1.804 RESID 67 (I): H 8.366 8.366 8.109 0.257 RESID 68 (Q): N 121.654 121.654 119.986 1.668 RESID 68 (Q): HA 4.519 4.519 4.660 -0.141 RESID 68 (Q): C 171.562 171.562 174.205 -2.643 RESID 68 (Q): CA 52.313 52.313 54.899 -2.586 RESID 68 (Q): CB 26.785 26.785 28.572 -1.787 RESID 68 (Q): H 8.763 8.763 8.398 0.365 RESID 69 (L): N 125.289 125.289 119.975 5.314 RESID 69 (L): HA 4.519 4.519 4.613 -0.094 RESID 69 (L): C 172.567 172.567 175.577 -3.010 RESID 69 (L): CA 51.797 51.797 53.953 -2.156 RESID 69 (L): CB 42.742 42.742 44.517 -1.775 RESID 69 (L): H 7.996 7.996 7.696 0.300 RESID 70 (D): N 123.170 123.170 120.038 3.132 RESID 70 (D): HA 4.406 4.406 4.860 -0.454 RESID 70 (D): C 171.978 171.978 175.104 -3.126 RESID 70 (D): CA 51.682 51.682 53.165 -1.483 RESID 70 (D): CB 38.729 38.729 42.640 -3.911 RESID 70 (D): H 8.278 8.278 8.293 -0.015 RESID 71 (N): N 117.524 117.524 118.403 -0.879 RESID 71 (N): HA 4.327 4.327 4.683 -0.356 RESID 71 (N): C 171.825 171.825 174.867 -3.042 RESID 71 (N): CA 51.657 51.657 53.759 -2.102 RESID 71 (N): CB 35.230 35.230 38.841 -3.611 RESID 71 (N): H 8.372 8.372 8.514 -0.142 RESID 72 (I): N 124.515 124.515 123.877 0.638 RESID 72 (I): HA 3.929 3.929 4.217 -0.288 RESID 72 (I): C 171.607 171.607 173.960 -2.353 RESID 72 (I): CA 57.289 57.289 59.438 -2.149 RESID 72 (I): CB 38.760 38.760 41.095 -2.335 RESID 72 (I): H 7.653 7.653 8.076 -0.423 RESID 73 (D): N 125.182 125.182 122.719 2.463 RESID 73 (D): HA 4.628 4.628 4.483 0.145 RESID 73 (D): C 173.980 173.980 175.752 -1.772 RESID 73 (D): CA 49.214 49.214 52.924 -3.710 RESID 73 (D): CB 36.902 36.902 39.761 -2.860 RESID 73 (D): H 8.382 8.382 8.393 -0.011 RESID 74 (Y): N 123.092 123.092 123.801 -0.709 RESID 74 (Y): HA 3.865 3.865 4.518 -0.653 RESID 74 (Y): C 173.582 173.582 177.290 -3.708 RESID 74 (Y): CA 59.486 59.486 58.857 0.629 RESID 74 (Y): CB 34.808 34.808 38.137 -3.329 RESID 74 (Y): H 7.348 7.348 8.158 -0.810 RESID 75 (N): N 109.447 109.447 117.489 -8.042 RESID 75 (N): HA 4.925 4.925 4.611 0.314 RESID 75 (N): C 172.570 172.570 175.340 -2.770 RESID 75 (N): CA 52.618 52.618 55.200 -2.582 RESID 75 (N): CB 35.534 35.534 38.476 -2.942 RESID 75 (N): H 8.040 8.040 8.443 -0.403 RESID 76 (N): N 117.411 117.411 115.538 1.873 RESID 76 (N): HA 4.454 4.454 4.630 -0.176 RESID 76 (N): C 171.155 171.155 174.557 -3.402 RESID 76 (N): CA 50.934 50.934 53.053 -2.119 RESID 76 (N): CB 35.658 35.658 38.272 -2.614 RESID 76 (N): H 7.750 7.750 7.994 -0.244 RESID 77 (Y): N 116.878 116.878 119.392 -2.514 RESID 77 (Y): HA 4.354 4.354 4.540 -0.186 RESID 77 (Y): C 172.224 172.224 174.716 -2.492 RESID 77 (Y): CA 55.240 55.240 58.587 -3.347 RESID 77 (Y): CB 37.113 37.113 40.187 -3.074 RESID 77 (Y): H 7.789 7.789 7.845 -0.056 RESID 78 (D): N 121.352 121.352 120.944 0.408 RESID 78 (D): HA 4.797 4.797 4.675 0.122 RESID 78 (D): C 172.623 172.623 175.723 -3.100 RESID 78 (D): CA 53.190 53.190 56.179 -2.989 RESID 78 (D): CB 41.035 41.035 42.754 -1.719 RESID 78 (D): H 9.036 9.036 8.379 0.657 RESID 79 (L): N 123.073 123.073 117.537 5.536 RESID 79 (L): HA 5.108 5.108 5.180 -0.072 RESID 79 (L): C 170.730 170.730 174.555 -3.825 RESID 79 (L): CA 51.257 51.257 53.715 -2.458 RESID 79 (L): CB 42.284 42.284 46.185 -3.901 RESID 79 (L): H 7.877 7.877 8.011 -0.134 RESID 80 (I): N 126.348 126.348 123.793 2.555 RESID 80 (I): HA 5.069 5.069 4.685 0.384 RESID 80 (I): C 171.584 171.584 174.436 -2.852 RESID 80 (I): CA 57.415 57.415 60.128 -2.713 RESID 80 (I): CB 37.998 37.998 39.860 -1.862 RESID 80 (I): H 8.704 8.704 8.454 0.250 RESID 81 (L): N 126.303 126.303 127.903 -1.600 RESID 81 (L): HA 5.123 5.123 4.607 0.516 RESID 81 (L): C 172.779 172.779 175.722 -2.943 RESID 81 (L): CA 49.509 49.509 53.804 -4.295 RESID 81 (L): CB 41.715 41.715 42.193 -0.478 RESID 81 (L): H 9.202 9.202 8.919 0.283 RESID 82 (I): N 120.931 120.931 120.788 0.143 RESID 82 (I): HA 4.847 4.847 4.925 -0.078 RESID 82 (I): C 172.796 172.796 174.216 -1.420 RESID 82 (I): CA 56.881 56.881 59.411 -2.530 RESID 82 (I): CB 37.797 37.797 42.740 -4.943 RESID 82 (I): H 8.846 8.846 8.235 0.611 RESID 83 (G): N 120.905 120.905 110.394 10.511 RESID 83 (G): CA 40.557 40.557 44.636 -4.079 RESID 83 (G): H 9.558 9.558 8.317 1.241 RESID 84 (S): N 116.601 116.601 113.421 3.180 RESID 84 (S): HA 5.476 5.476 5.164 0.312 RESID 84 (S): CA 51.324 51.324 56.196 -4.872 RESID 84 (S): CB 64.271 64.271 64.848 -0.577 RESID 84 (S): H 7.533 7.533 8.080 -0.547 RESID 85 (P): HA 5.163 5.163 4.480 0.683 RESID 85 (P): C 175.590 175.590 175.912 -0.322 RESID 85 (P): CA 58.883 58.883 62.423 -3.540 RESID 85 (P): CB 30.474 30.474 32.653 -2.179 RESID 86 (V): N 116.295 116.295 118.260 -1.965 RESID 86 (V): HA 3.821 3.821 4.387 -0.566 RESID 86 (V): C 172.692 172.692 174.867 -2.175 RESID 86 (V): CA 59.812 59.812 60.772 -0.960 RESID 86 (V): CB 30.083 30.083 32.926 -2.843 RESID 86 (V): H 7.246 7.246 8.032 -0.786 RESID 87 (W): N 131.042 131.042 128.604 2.438 RESID 87 (W): HA 4.311 4.311 4.599 -0.288 RESID 87 (W): C 173.323 173.323 176.665 -3.342 RESID 87 (W): CA 50.887 50.887 56.790 -5.903 RESID 87 (W): CB 27.310 27.310 31.081 -3.771 RESID 87 (W): H 9.555 9.555 8.440 1.115 RESID 88 (S): N 122.660 122.660 116.158 6.502 RESID 88 (S): HA 4.582 4.582 4.173 0.409 RESID 88 (S): C 172.096 172.096 175.133 -3.037 RESID 88 (S): CA 55.391 55.391 60.212 -4.821 RESID 88 (S): CB 57.813 57.813 61.368 -3.555 RESID 88 (S): H 10.257 10.257 8.832 1.425 RESID 89 (G): N 128.381 128.381 114.168 14.213 RESID 89 (G): CA 42.629 42.629 44.741 -2.112 RESID 89 (G): H 6.372 6.372 8.439 -2.067 RESID 90 (Y): N 120.345 120.345 118.999 1.346 RESID 90 (Y): HA 4.189 4.189 4.726 -0.537 RESID 90 (Y): CA 53.549 53.549 54.059 -0.510 RESID 90 (Y): CB 37.195 37.195 38.948 -1.753 RESID 90 (Y): H 8.113 8.113 6.960 1.153 RESID 91 (P): HA 4.834 4.834 4.723 0.111 RESID 91 (P): C 170.911 170.911 177.166 -6.255 RESID 91 (P): CA 58.835 58.835 62.517 -3.682 RESID 91 (P): CB 26.070 26.070 32.749 -6.679 RESID 92 (A): N 120.629 120.629 121.753 -1.124 RESID 92 (A): HA 3.619 3.619 3.329 0.290 RESID 92 (A): C 176.782 176.782 176.557 0.225 RESID 92 (A): CA 49.417 49.417 51.262 -1.845 RESID 92 (A): CB 15.516 15.516 17.963 -2.447 RESID 92 (A): H 7.554 7.554 8.418 -0.864 RESID 93 (T): N 112.558 112.558 109.133 3.425 RESID 93 (T): CB 64.173 64.173 67.407 -3.234 RESID 93 (T): H 6.730 6.730 7.634 -0.904 RESID 94 (P): HA 3.859 3.859 4.538 -0.679 RESID 94 (P): C 173.309 173.309 177.535 -4.226 RESID 94 (P): CA 63.063 63.063 64.819 -1.756 RESID 94 (P): CB 29.279 29.279 31.983 -2.704 RESID 95 (I): N 111.014 111.014 117.254 -6.240 RESID 95 (I): HA 3.605 3.605 4.175 -0.570 RESID 95 (I): C 174.302 174.302 177.641 -3.339 RESID 95 (I): CA 57.181 57.181 60.785 -3.604 RESID 95 (I): CB 31.783 31.783 36.437 -4.654 RESID 95 (I): H 7.995 7.995 8.180 -0.185 RESID 96 (K): N 123.208 123.208 121.460 1.748 RESID 96 (K): HA 3.092 3.092 3.826 -0.734 RESID 96 (K): C 174.451 174.451 178.271 -3.820 RESID 96 (K): CA 57.041 57.041 59.636 -2.595 RESID 96 (K): CB 28.747 28.747 31.409 -2.662 RESID 96 (K): H 6.928 6.928 7.576 -0.648 RESID 97 (T): N 113.320 113.320 114.764 -1.444 RESID 97 (T): HA 3.436 3.436 4.192 -0.756 RESID 97 (T): C 173.221 173.221 176.850 -3.629 RESID 97 (T): CA 62.710 62.710 65.823 -3.113 RESID 97 (T): CB 65.562 65.562 68.671 -3.109 RESID 97 (T): H 6.325 6.325 8.055 -1.730 RESID 98 (L): N 120.963 120.963 122.018 -1.055 RESID 98 (L): HA 3.625 3.625 4.210 -0.585 RESID 98 (L): C 174.713 174.713 178.889 -4.176 RESID 98 (L): CA 55.514 55.514 57.352 -1.838 RESID 98 (L): CB 39.728 39.728 41.634 -1.906 RESID 98 (L): H 7.536 7.536 7.385 0.151 RESID 99 (L): N 118.859 118.859 119.717 -0.858 RESID 99 (L): HA 3.672 3.672 3.646 0.026 RESID 99 (L): C 177.458 177.458 178.865 -1.407 RESID 99 (L): CA 55.145 55.145 57.918 -2.773 RESID 99 (L): CB 38.857 38.857 41.294 -2.437 RESID 99 (L): H 8.179 8.179 8.342 -0.163 RESID 100 (D): N 118.703 118.703 117.093 1.610 RESID 100 (D): HA 4.221 4.221 4.279 -0.058 RESID 100 (D): C 176.472 176.472 177.735 -1.263 RESID 100 (D): CA 54.307 54.307 56.930 -2.623 RESID 100 (D): CB 37.358 37.358 41.007 -3.649 RESID 100 (D): H 7.867 7.867 7.681 0.186 RESID 101 (Q): N 117.829 117.829 117.687 0.142 RESID 101 (Q): HA 4.200 4.200 4.205 -0.005 RESID 101 (Q): C 174.508 174.508 178.264 -3.756 RESID 101 (Q): CA 54.688 54.688 58.480 -3.792 RESID 101 (Q): CB 25.597 25.597 29.363 -3.765 RESID 101 (Q): H 7.597 7.597 7.475 0.122 RESID 102 (M): N 118.406 118.406 115.614 2.792 RESID 102 (M): HA 3.864 3.864 4.540 -0.676 RESID 102 (M): C 172.820 172.820 177.418 -4.598 RESID 102 (M): CA 53.298 53.298 56.158 -2.860 RESID 102 (M): CB 31.207 31.207 31.251 -0.044 RESID 102 (M): H 7.434 7.434 7.860 -0.426 RESID 103 (K): N 115.889 115.889 120.088 -4.199 RESID 103 (K): HA 3.919 3.919 3.899 0.020 RESID 103 (K): C 173.938 173.938 178.798 -4.860 RESID 103 (K): CA 56.437 56.437 58.949 -2.512 RESID 103 (K): CB 29.263 29.263 31.654 -2.391 RESID 103 (K): H 6.881 6.881 7.821 -0.940 RESID 104 (N): N 114.951 114.951 116.453 -1.502 RESID 104 (N): HA 4.731 4.731 4.736 -0.005 RESID 104 (N): C 172.617 172.617 174.691 -2.074 RESID 104 (N): CA 50.266 50.266 52.154 -1.888 RESID 104 (N): CB 35.783 35.783 38.024 -2.241 RESID 104 (N): H 8.493 8.493 8.566 -0.073 RESID 105 (Y): N 122.680 122.680 120.604 2.076 RESID 105 (Y): HA 4.562 4.562 4.768 -0.206 RESID 105 (Y): CA 55.433 55.433 57.021 -1.588 RESID 105 (Y): CB 35.832 35.832 39.567 -3.735 RESID 105 (Y): H 8.217 8.217 7.988 0.229 RESID 106 (R): N 128.872 128.872 119.375 9.497 RESID 106 (R): HA 4.265 4.265 3.851 0.414 RESID 106 (R): CA 52.982 52.982 54.748 -1.766 RESID 106 (R): CB 28.130 28.130 33.397 -5.267 RESID 106 (R): H 8.801 8.801 8.226 0.575 RESID 107 (G): CA 42.401 42.401 44.510 -2.108 RESID 108 (E): N 117.000 117.000 122.359 -5.359 RESID 108 (E): HA 4.626 4.626 4.810 -0.184 RESID 108 (E): C 174.125 174.125 175.052 -0.927 RESID 108 (E): CA 53.788 53.788 55.746 -1.958 RESID 108 (E): CB 30.440 30.440 33.417 -2.977 RESID 108 (E): H 7.514 7.514 8.490 -0.976 RESID 109 (V): N 123.398 123.398 120.569 2.829 RESID 109 (V): HA 5.337 5.337 4.972 0.365 RESID 109 (V): C 170.606 170.606 173.951 -3.345 RESID 109 (V): CA 57.280 57.280 60.742 -3.462 RESID 109 (V): CB 32.657 32.657 36.649 -3.992 RESID 109 (V): H 8.942 8.942 8.424 0.518 RESID 110 (A): N 127.905 127.905 125.490 2.415 RESID 110 (A): HA 4.627 4.627 4.762 -0.135 RESID 110 (A): C 173.195 173.195 174.655 -1.460 RESID 110 (A): CA 47.346 47.346 49.667 -2.321 RESID 110 (A): CB 18.325 18.325 21.982 -3.657 RESID 110 (A): H 8.776 8.776 8.163 0.613 RESID 111 (S): N 110.523 110.523 116.309 -5.786 RESID 111 (S): HA 5.562 5.562 5.097 0.465 RESID 111 (S): C 170.719 170.719 173.483 -2.764 RESID 111 (S): CA 51.314 51.314 55.426 -4.112 RESID 111 (S): CB 61.907 61.907 63.256 -1.349 RESID 111 (S): H 7.480 7.480 7.614 -0.134 RESID 112 (F): N 125.567 125.567 123.939 1.628 RESID 112 (F): HA 6.356 6.356 6.081 0.275 RESID 112 (F): C 169.536 169.536 174.923 -5.387 RESID 112 (F): CA 50.371 50.371 55.060 -4.689 RESID 112 (F): CB 39.788 39.788 40.685 -0.897 RESID 112 (F): H 7.848 7.848 8.085 -0.237 RESID 113 (F): N 115.065 115.065 113.748 1.317 RESID 113 (F): HA 6.104 6.104 5.175 0.929 RESID 113 (F): C 173.006 173.006 173.477 -0.471 RESID 113 (F): CA 50.262 50.262 55.886 -5.624 RESID 113 (F): CB 38.749 38.749 40.837 -2.088 RESID 113 (F): H 7.361 7.361 8.236 -0.875 RESID 114 (T): N 108.014 108.014 113.823 -5.809 RESID 114 (T): HA 4.999 4.999 4.376 0.623 RESID 114 (T): C 169.874 169.874 174.285 -4.411 RESID 114 (T): CA 56.500 56.500 60.380 -3.880 RESID 114 (T): CB 68.809 68.809 69.067 -0.258 RESID 114 (T): H 7.867 7.867 7.993 -0.126 RESID 115 (S): N 115.049 115.049 120.011 -4.962 RESID 115 (S): HA 5.613 5.613 4.196 1.417 RESID 115 (S): C 171.247 171.247 175.567 -4.320 RESID 115 (S): CA 54.830 54.830 57.487 -2.657 RESID 115 (S): CB 63.992 63.992 63.168 0.824 RESID 115 (S): H 8.970 8.970 7.460 1.510 RESID 116 (A): N 122.671 122.671 124.334 -1.663 RESID 116 (A): HA 4.985 4.985 4.209 0.776 RESID 116 (A): C 176.180 176.180 177.396 -1.216 RESID 116 (A): CA 49.200 49.200 51.694 -2.494 RESID 116 (A): CB 15.995 15.995 17.102 -1.107 RESID 116 (A): H 8.963 8.963 8.674 0.289 RESID 117 (G): N 107.387 107.387 106.963 0.424 RESID 117 (G): C 172.528 172.528 174.239 -1.711 RESID 117 (G): CA 43.732 43.732 45.660 -1.928 RESID 117 (G): H 9.340 9.340 7.890 1.450 RESID 118 (T): N 113.481 113.481 110.285 3.196 RESID 118 (T): HA 4.651 4.651 4.538 0.113 RESID 118 (T): C 172.067 172.067 174.043 -1.976 RESID 118 (T): CA 57.357 57.357 60.251 -2.894 RESID 118 (T): CB 69.475 69.475 71.142 -1.667 RESID 118 (T): H 9.373 9.373 7.548 1.825 RESID 119 (N): N 113.202 113.202 116.362 -3.160 RESID 119 (N): HA 4.618 4.618 4.405 0.213 RESID 119 (N): C 173.114 173.114 176.141 -3.027 RESID 119 (N): CA 51.684 51.684 53.957 -2.273 RESID 119 (N): CB 33.730 33.730 37.074 -3.344 RESID 119 (N): H 8.908 8.908 8.835 0.073 RESID 120 (H): N 117.315 117.315 119.916 -2.601 RESID 120 (H): HA 3.786 3.786 4.579 -0.793 RESID 120 (H): C 174.381 174.381 176.820 -2.439 RESID 120 (H): CA 54.516 54.516 60.058 -5.542 RESID 120 (H): CB 26.504 26.504 30.210 -3.706 RESID 120 (H): H 8.074 8.074 8.687 -0.613 RESID 121 (K): N 118.678 118.678 119.047 -0.369 RESID 121 (K): HA 3.834 3.834 4.098 -0.264 RESID 121 (K): C 176.564 176.564 179.056 -2.492 RESID 121 (K): CA 57.295 57.295 59.393 -2.098 RESID 121 (K): CB 28.942 28.942 32.262 -3.320 RESID 121 (K): H 8.336 8.336 8.701 -0.365 RESID 122 (A): N 122.146 122.146 122.201 -0.055 RESID 122 (A): HA 3.695 3.695 4.283 -0.588 RESID 122 (A): C 175.163 175.163 179.524 -4.361 RESID 122 (A): CA 51.692 51.692 54.936 -3.244 RESID 122 (A): CB 15.718 15.718 17.898 -2.180 RESID 122 (A): H 7.584 7.584 8.189 -0.605 RESID 123 (Y): N 119.730 119.730 119.647 0.083 RESID 123 (Y): HA 3.153 3.153 4.098 -0.945 RESID 123 (Y): C 174.340 174.340 177.289 -2.949 RESID 123 (Y): CA 60.398 60.398 62.270 -1.872 RESID 123 (Y): CB 34.663 34.663 37.878 -3.215 RESID 123 (Y): H 7.317 7.317 7.851 -0.534 RESID 124 (V): N 118.649 118.649 118.033 0.616 RESID 124 (V): HA 3.202 3.202 3.194 0.008 RESID 124 (V): C 175.603 175.603 177.890 -2.287 RESID 124 (V): CA 64.680 64.680 66.549 -1.869 RESID 124 (V): CB 29.289 29.289 31.082 -1.794 RESID 124 (V): H 7.799 7.799 7.451 0.348 RESID 125 (S): N 114.475 114.475 114.958 -0.483 RESID 125 (S): HA 4.032 4.032 4.012 0.020 RESID 125 (S): C 174.849 174.849 176.703 -1.854 RESID 125 (S): CA 59.002 59.002 61.587 -2.585 RESID 125 (S): CB 59.613 59.613 62.968 -3.354 RESID 125 (S): H 7.766 7.766 8.168 -0.402 RESID 126 (H): N 119.326 119.326 120.916 -1.590 RESID 126 (H): HA 4.127 4.127 4.341 -0.214 RESID 126 (H): C 172.865 172.865 177.407 -4.542 RESID 126 (H): CA 55.706 55.706 60.086 -4.380 RESID 126 (H): CB 25.993 25.993 30.327 -4.334 RESID 126 (H): H 8.569 8.569 8.061 0.508 RESID 127 (F): N 121.044 121.044 119.667 1.377 RESID 127 (F): HA 3.174 3.174 4.002 -0.828 RESID 127 (F): C 173.378 173.378 177.022 -3.644 RESID 127 (F): CA 60.867 60.867 60.973 -0.106 RESID 127 (F): CB 36.054 36.054 38.781 -2.727 RESID 127 (F): H 9.139 9.139 8.531 0.608 RESID 128 (N): N 114.893 114.893 116.846 -1.953 RESID 128 (N): HA 4.040 4.040 4.200 -0.160 RESID 128 (N): C 175.230 175.230 178.015 -2.785 RESID 128 (N): CA 54.300 54.300 56.793 -2.493 RESID 128 (N): CB 36.171 36.171 37.886 -1.715 RESID 128 (N): H 7.774 7.774 8.058 -0.284 RESID 129 (E): N 119.804 119.804 120.825 -1.021 RESID 129 (E): HA 4.040 4.040 3.695 0.345 RESID 129 (E): C 177.052 177.052 178.797 -1.745 RESID 129 (E): CA 56.730 56.730 58.766 -2.036 RESID 129 (E): CB 27.196 27.196 28.925 -1.729 RESID 129 (E): H 7.577 7.577 7.687 -0.110 RESID 130 (W): N 120.979 120.979 116.801 4.178 RESID 130 (W): HA 4.457 4.457 4.221 0.236 RESID 130 (W): C 174.329 174.329 175.358 -1.029 RESID 130 (W): CA 54.688 54.688 57.555 -2.867 RESID 130 (W): CB 26.991 26.991 29.067 -2.076 RESID 130 (W): H 8.225 8.225 7.207 1.018 RESID 131 (A): N 120.450 120.450 117.521 2.929 RESID 131 (A): HA 3.936 3.936 4.279 -0.343 RESID 131 (A): C 172.487 172.487 175.580 -3.093 RESID 131 (A): CA 48.434 48.434 51.111 -2.677 RESID 131 (A): CB 16.288 16.288 20.096 -3.808 RESID 131 (A): H 8.081 8.081 7.135 0.946 RESID 132 (D): N 117.813 117.813 119.782 -1.969 RESID 132 (D): HA 4.208 4.208 4.343 -0.135 RESID 132 (D): C 173.804 173.804 176.347 -2.543 RESID 132 (D): CA 54.181 54.181 55.583 -1.402 RESID 132 (D): CB 39.321 39.321 41.654 -2.333 RESID 132 (D): H 6.772 6.772 7.530 -0.758 RESID 133 (G): N 115.052 115.052 112.344 2.708 RESID 133 (G): C 172.078 172.078 174.686 -2.608 RESID 133 (G): CA 42.420 42.420 44.575 -2.155 RESID 133 (G): H 8.626 8.626 8.124 0.502 RESID 134 (L): N 120.063 120.063 121.254 -1.191 RESID 134 (L): HA 4.472 4.472 4.460 0.012 RESID 134 (L): C 174.079 174.079 175.926 -1.847 RESID 134 (L): CA 50.964 50.964 54.746 -3.782 RESID 134 (L): CB 40.370 40.370 42.570 -2.200 RESID 134 (L): H 8.094 8.094 7.547 0.547 RESID 135 (N): N 119.292 119.292 117.233 2.059 RESID 135 (N): HA 4.623 4.623 4.928 -0.305 RESID 135 (N): C 170.527 170.527 173.501 -2.974 RESID 135 (N): CA 49.002 49.002 52.690 -3.688 RESID 135 (N): CB 33.560 33.560 41.059 -7.499 RESID 135 (N): H 8.513 8.513 8.373 0.140 RESID 136 (V): N 125.412 125.412 122.388 3.024 RESID 136 (V): HA 4.606 4.606 4.586 0.020 RESID 136 (V): C 175.420 175.420 174.305 1.115 RESID 136 (V): CA 58.382 58.382 61.027 -2.645 RESID 136 (V): CB 29.247 29.247 34.838 -5.591 RESID 136 (V): H 7.648 7.648 8.327 -0.679 RESID 137 (I): N 121.881 121.881 118.155 3.726 RESID 137 (I): HA 4.433 4.433 4.659 -0.226 RESID 137 (I): C 173.906 173.906 174.662 -0.756 RESID 137 (I): CA 58.978 58.978 60.152 -1.174 RESID 137 (I): CB 36.196 36.196 38.734 -2.538 RESID 137 (I): H 9.139 9.139 8.766 0.373 RESID 138 (G): N 108.226 108.226 107.039 1.187 RESID 138 (G): CA 43.391 43.391 45.207 -1.816 RESID 138 (G): H 6.645 6.645 7.130 -0.485 RESID 139 (V): N 119.408 119.408 119.291 0.117 RESID 139 (V): HA 5.357 5.357 4.994 0.363 RESID 139 (V): C 172.327 172.327 175.407 -3.080 RESID 139 (V): CA 58.267 58.267 60.570 -2.303 RESID 139 (V): CB 32.743 32.743 32.483 0.260 RESID 139 (V): H 8.092 8.092 8.510 -0.418 RESID 140 (A): N 127.415 127.415 131.392 -3.977 RESID 140 (A): HA 4.445 4.445 5.087 -0.642 RESID 140 (A): C 170.718 170.718 175.522 -4.804 RESID 140 (A): CA 48.900 48.900 51.095 -2.195 RESID 140 (A): CB 21.059 21.059 22.144 -1.085 RESID 140 (A): H 9.093 9.093 8.497 0.596 RESID 141 (R): N 119.287 119.287 118.927 0.360 RESID 141 (R): HA 2.487 2.487 5.466 -2.979 RESID 141 (R): C 173.375 173.375 176.549 -3.174 RESID 141 (R): CA 51.884 51.884 54.912 -3.028 RESID 141 (R): CB 28.684 28.684 32.429 -3.745 RESID 141 (R): H 7.620 7.620 8.732 -1.112 RESID 142 (D): N 125.999 125.999 120.882 5.117 RESID 142 (D): HA 3.724 3.724 4.093 -0.369 RESID 142 (D): C 169.292 169.292 176.015 -6.723 RESID 142 (D): CA 53.338 53.338 56.818 -3.479 RESID 142 (D): CB 36.677 36.677 40.570 -3.893 RESID 142 (D): H 9.482 9.482 8.697 0.785 RESID 143 (D): N 119.293 119.293 120.472 -1.179 RESID 143 (D): HA 4.306 4.306 4.449 -0.143 RESID 143 (D): C 175.686 175.686 177.204 -1.518 RESID 143 (D): CA 48.905 48.905 53.904 -5.000 RESID 143 (D): CB 36.312 36.312 40.158 -3.846 RESID 143 (D): H 8.108 8.108 8.423 -0.315 RESID 144 (S): N 115.303 115.303 117.810 -2.507 RESID 144 (S): HA 3.740 3.740 4.102 -0.362 RESID 144 (S): C 172.925 172.925 175.290 -2.365 RESID 144 (S): CA 59.213 59.213 61.154 -1.941 RESID 144 (S): CB 60.806 60.806 63.360 -2.554 RESID 144 (S): H 7.642 7.642 7.750 -0.108 RESID 145 (E): N 119.523 119.523 116.718 2.805 RESID 145 (E): HA 4.306 4.306 4.227 0.079 RESID 145 (E): CA 52.039 52.039 55.350 -3.311 RESID 145 (E): CB 26.800 26.800 29.538 -2.738 RESID 145 (E): H 7.771 7.771 8.115 -0.344 RESID 146 (V): N 118.683 118.683 121.030 -2.347 RESID 146 (V): HA 2.941 2.941 3.820 -0.879 RESID 146 (V): C 174.591 174.591 175.558 -0.967 RESID 146 (V): CA 63.932 63.932 66.163 -2.231 RESID 146 (V): CB 29.047 29.047 31.976 -2.929 RESID 146 (V): H 6.352 6.352 7.023 -0.671 RESID 147 (D): N 119.312 119.312 114.180 5.132 RESID 147 (D): HA 4.055 4.055 4.423 -0.368 RESID 147 (D): C 174.783 174.783 176.655 -1.872 RESID 147 (D): CA 54.241 54.241 56.073 -1.832 RESID 147 (D): CB 37.233 37.233 40.641 -3.408 RESID 147 (D): H 8.370 8.370 8.604 -0.234 RESID 148 (K): N 119.342 119.342 116.036 3.306 RESID 148 (K): HA 3.937 3.937 4.564 -0.627 RESID 148 (K): C 176.384 176.384 178.149 -1.765 RESID 148 (K): CA 55.706 55.706 56.813 -1.107 RESID 148 (K): CB 29.511 29.511 33.663 -4.152 RESID 148 (K): H 7.040 7.040 7.428 -0.388 RESID 149 (W): N 118.258 118.258 121.505 -3.247 RESID 149 (W): HA 4.591 4.591 4.844 -0.253 RESID 149 (W): C 174.212 174.212 176.165 -1.953 RESID 149 (W): CA 53.745 53.745 55.893 -2.148 RESID 149 (W): CB 26.940 26.940 27.849 -0.909 RESID 149 (W): H 7.811 7.811 8.119 -0.308 RESID 150 (S): N 109.618 109.618 113.601 -3.983 RESID 150 (S): HA 4.234 4.234 4.658 -0.424 RESID 150 (S): C 170.189 170.189 173.318 -3.129 RESID 150 (S): CA 56.695 56.695 58.133 -1.438 RESID 150 (S): CB 61.935 61.935 63.737 -1.802 RESID 150 (S): H 7.793 7.793 7.895 -0.102 N HA C CA CB H RESID 4 (K): 2.968 -0.376 0.809 -1.569 -2.679 0.803 RESID 5 (K): 10.080 0.079 0.325 -1.223 -6.408 1.646 RESID 6 (T): 9.453 0.502 -3.006 -1.688 -1.968 -0.166 RESID 7 (L): 1.619 -0.360 -3.864 -3.356 -3.349 -0.240 RESID 8 (I): 4.009 0.142 -3.331 -2.959 -3.359 1.392 RESID 9 (L): 1.181 1.062 -0.698 -3.946 -1.440 0.631 RESID 10 (Y): -1.811 0.240 -6.043 -2.533 -1.891 -0.753 RESID 11 (Y): -3.660 -0.638 -5.655 -1.392 1.337 -0.385 RESID 12 (S): -6.950 0.303 -4.052 -4.048 -0.410 -1.060 RESID 13 (W): 4.864 0.822 -1.142 -1.829 -2.085 1.825 RESID 14 (S): 0.494 -0.279 -1.720 -4.258 -2.782 1.470 RESID 15 (G): 0.881 ----- ----- -0.745 ----- -0.728 RESID 16 (E): 8.125 -0.169 ----- -1.532 -3.274 3.037 RESID 17 (T): 9.415 0.064 -2.179 -0.176 -4.519 2.967 RESID 18 (K): -0.117 -1.136 -4.477 -1.419 -2.966 -0.913 RESID 19 (K): -1.619 -0.093 ----- -2.262 -2.578 -0.762 RESID 20 (M): 4.494 0.258 -2.003 -2.726 -4.820 -0.642 RESID 21 (A): 3.180 -0.401 -2.315 -1.060 -2.701 1.165 RESID 22 (E): -2.145 -0.251 -2.225 -2.809 -2.915 -0.154 RESID 23 (K): 3.486 -0.190 -1.047 -2.356 -2.341 0.301 RESID 24 (I): 3.931 -0.370 -2.536 -1.895 -2.995 0.517 RESID 25 (N): 0.594 -0.190 -3.708 -4.342 -0.630 0.334 RESID 26 (S): -3.424 -0.142 -3.664 -3.181 -2.754 -0.293 RESID 27 (E): 1.229 -0.135 -3.578 -3.179 -3.715 -0.639 RESID 28 (I): -0.072 0.077 -2.510 -3.306 -3.747 -0.249 RESID 29 (K): 6.756 -0.452 -2.004 -0.392 -4.194 -0.069 RESID 30 (D): -2.934 0.019 -2.634 -1.508 -3.496 0.057 RESID 31 (S): 0.486 -0.279 -3.952 -2.755 -2.234 0.000 RESID 32 (E): -2.289 0.115 -4.224 -2.827 -1.139 -0.877 RESID 33 (L): 4.290 0.569 -2.426 -2.539 -1.365 0.063 RESID 34 (K): 3.124 -0.213 -4.955 -1.948 -2.537 0.905 RESID 35 (E): 3.580 -1.685 -2.246 -2.432 -3.090 -0.287 RESID 36 (V): 3.775 -0.563 -3.564 -1.971 -4.591 -0.099 RESID 37 (K): 2.886 0.730 -1.605 -2.512 -3.508 -0.286 RESID 38 (V): -3.608 0.201 -1.599 -3.029 -2.198 0.149 RESID 39 (S): 1.998 -0.298 -0.957 -2.158 -3.555 0.302 RESID 40 (E): 6.210 -0.202 -2.780 -1.632 -3.314 0.600 RESID 41 (G): -1.327 ----- -3.628 -3.645 ----- 0.020 RESID 42 (T): 3.198 -0.173 -2.243 -0.810 -3.392 0.227 RESID 43 (F): 0.807 0.389 -3.987 -4.042 -4.844 0.436 RESID 44 (D): 0.199 -0.037 ----- -2.995 2.422 -0.681 RESID 45 (A): 6.973 -0.350 -1.618 -0.576 -3.661 -0.020 RESID 46 (D): -0.459 0.077 -1.063 -2.137 -1.974 1.664 RESID 47 (M): 7.417 -0.821 -4.018 -1.909 -3.381 0.952 RESID 48 (Y): 4.282 -0.575 ----- -0.676 -3.544 -0.438 RESID 49 (K): 1.571 -0.040 ----- -2.299 -2.794 1.126 RESID 50 (T): 6.076 -0.634 ----- -0.098 -2.697 -0.050 RESID 51 (S): -0.405 -0.556 ----- -1.251 -3.135 -0.264 RESID 52 (D): -2.924 -0.385 ----- -2.005 -4.280 -0.450 RESID 53 (I): 1.073 0.045 -2.725 -2.793 -1.317 0.105 RESID 54 (A): 2.336 -0.070 -0.707 -1.786 -2.949 0.659 RESID 55 (L): -2.268 -0.374 -1.320 -1.140 -4.208 0.563 RESID 56 (D): -0.161 0.299 -1.410 -3.255 -2.430 -0.745 RESID 57 (Q): 4.428 -0.102 -1.540 -2.530 -5.144 -0.032 RESID 58 (I): 1.968 -0.787 -0.684 0.274 -3.181 0.420 RESID 59 (Q): -3.019 -0.092 -3.171 -2.986 -2.583 -0.014 RESID 60 (G): 0.450 ----- -2.917 -2.375 ----- -0.629 RESID 61 (N): 0.307 -0.193 -3.947 -2.621 -3.060 -0.058 RESID 62 (K): -1.490 -0.293 -3.051 -3.216 0.415 -0.478 RESID 63 (D): 1.062 -0.357 -1.356 -1.358 -4.041 0.010 RESID 64 (F): 0.673 -0.888 ----- 0.604 -3.066 0.546 RESID 65 (P): ----- -0.111 -1.914 -2.550 -2.953 ----- RESID 66 (E): 2.742 -0.208 -1.718 -1.908 -3.452 -0.163 RESID 67 (I): -0.214 0.500 -3.232 -3.140 -1.804 0.257 RESID 68 (Q): 1.668 -0.141 -2.643 -2.586 -1.787 0.365 RESID 69 (L): 5.314 -0.094 -3.010 -2.156 -1.775 0.300 RESID 70 (D): 3.132 -0.454 -3.126 -1.483 -3.911 -0.015 RESID 71 (N): -0.879 -0.356 -3.042 -2.102 -3.611 -0.142 RESID 72 (I): 0.638 -0.288 -2.353 -2.149 -2.335 -0.423 RESID 73 (D): 2.463 0.145 -1.772 -3.710 -2.860 -0.011 RESID 74 (Y): -0.709 -0.653 -3.708 0.629 -3.329 -0.810 RESID 75 (N): -8.042 0.314 -2.770 -2.582 -2.942 -0.403 RESID 76 (N): 1.873 -0.176 -3.402 -2.119 -2.614 -0.244 RESID 77 (Y): -2.514 -0.186 -2.492 -3.347 -3.074 -0.056 RESID 78 (D): 0.408 0.122 -3.100 -2.989 -1.719 0.657 RESID 79 (L): 5.536 -0.072 -3.825 -2.458 -3.901 -0.134 RESID 80 (I): 2.555 0.384 -2.852 -2.713 -1.862 0.250 RESID 81 (L): -1.600 0.516 -2.943 -4.295 -0.478 0.283 RESID 82 (I): 0.143 -0.078 -1.420 -2.530 -4.943 0.611 RESID 83 (G): 10.511 ----- ----- -4.079 ----- 1.241 RESID 84 (S): 3.180 0.312 ----- -4.872 -0.577 -0.547 RESID 85 (P): ----- 0.683 -0.322 -3.540 -2.179 ----- RESID 86 (V): -1.965 -0.566 -2.175 -0.960 -2.843 -0.786 RESID 87 (W): 2.438 -0.288 -3.342 -5.903 -3.771 1.115 RESID 88 (S): 6.502 0.409 -3.037 -4.821 -3.555 1.425 RESID 89 (G): 14.213 ----- ----- -2.112 ----- -2.067 RESID 90 (Y): 1.346 -0.537 ----- -0.510 -1.753 1.153 RESID 91 (P): ----- 0.111 -6.255 -3.682 -6.679 ----- RESID 92 (A): -1.124 0.290 0.225 -1.845 -2.447 -0.864 RESID 93 (T): 3.425 ----- ----- ----- -3.234 -0.904 RESID 94 (P): ----- -0.679 -4.226 -1.756 -2.704 ----- RESID 95 (I): -6.240 -0.570 -3.339 -3.604 -4.654 -0.185 RESID 96 (K): 1.748 -0.734 -3.820 -2.595 -2.662 -0.648 RESID 97 (T): -1.444 -0.756 -3.629 -3.113 -3.109 -1.730 RESID 98 (L): -1.055 -0.585 -4.176 -1.838 -1.906 0.151 RESID 99 (L): -0.858 0.026 -1.407 -2.773 -2.437 -0.163 RESID 100 (D): 1.610 -0.058 -1.263 -2.623 -3.649 0.186 RESID 101 (Q): 0.142 -0.005 -3.756 -3.792 -3.765 0.122 RESID 102 (M): 2.792 -0.676 -4.598 -2.860 -0.044 -0.426 RESID 103 (K): -4.199 0.020 -4.860 -2.512 -2.391 -0.940 RESID 104 (N): -1.502 -0.005 -2.074 -1.888 -2.241 -0.073 RESID 105 (Y): 2.076 -0.206 ----- -1.588 -3.735 0.229 RESID 106 (R): 9.497 0.414 ----- -1.766 -5.267 0.575 RESID 107 (G): ----- ----- ----- -2.108 ----- ----- RESID 108 (E): -5.359 -0.184 -0.927 -1.958 -2.977 -0.976 RESID 109 (V): 2.829 0.365 -3.345 -3.462 -3.992 0.518 RESID 110 (A): 2.415 -0.135 -1.460 -2.321 -3.657 0.613 RESID 111 (S): -5.786 0.465 -2.764 -4.112 -1.349 -0.134 RESID 112 (F): 1.628 0.275 -5.387 -4.689 -0.897 -0.237 RESID 113 (F): 1.317 0.929 -0.471 -5.624 -2.088 -0.875 RESID 114 (T): -5.809 0.623 -4.411 -3.880 -0.258 -0.126 RESID 115 (S): -4.962 1.417 -4.320 -2.657 0.824 1.510 RESID 116 (A): -1.663 0.776 -1.216 -2.494 -1.107 0.289 RESID 117 (G): 0.424 ----- -1.711 -1.928 ----- 1.450 RESID 118 (T): 3.196 0.113 -1.976 -2.894 -1.667 1.825 RESID 119 (N): -3.160 0.213 -3.027 -2.273 -3.344 0.073 RESID 120 (H): -2.601 -0.793 -2.439 -5.542 -3.706 -0.613 RESID 121 (K): -0.369 -0.264 -2.492 -2.098 -3.320 -0.365 RESID 122 (A): -0.055 -0.588 -4.361 -3.244 -2.180 -0.605 RESID 123 (Y): 0.083 -0.945 -2.949 -1.872 -3.215 -0.534 RESID 124 (V): 0.616 0.008 -2.287 -1.869 -1.794 0.348 RESID 125 (S): -0.483 0.020 -1.854 -2.585 -3.354 -0.402 RESID 126 (H): -1.590 -0.214 -4.542 -4.380 -4.334 0.508 RESID 127 (F): 1.377 -0.828 -3.644 -0.106 -2.727 0.608 RESID 128 (N): -1.953 -0.160 -2.785 -2.493 -1.715 -0.284 RESID 129 (E): -1.021 0.345 -1.745 -2.036 -1.729 -0.110 RESID 130 (W): 4.178 0.236 -1.029 -2.867 -2.076 1.018 RESID 131 (A): 2.929 -0.343 -3.093 -2.677 -3.808 0.946 RESID 132 (D): -1.969 -0.135 -2.543 -1.402 -2.333 -0.758 RESID 133 (G): 2.708 ----- -2.608 -2.155 ----- 0.502 RESID 134 (L): -1.191 0.012 -1.847 -3.782 -2.200 0.547 RESID 135 (N): 2.059 -0.305 -2.974 -3.688 -7.499 0.140 RESID 136 (V): 3.024 0.020 1.115 -2.645 -5.591 -0.679 RESID 137 (I): 3.726 -0.226 -0.756 -1.174 -2.538 0.373 RESID 138 (G): 1.187 ----- ----- -1.816 ----- -0.485 RESID 139 (V): 0.117 0.363 -3.080 -2.303 0.260 -0.418 RESID 140 (A): -3.977 -0.642 -4.804 -2.195 -1.085 0.596 RESID 141 (R): 0.360 -2.979 -3.174 -3.028 -3.745 -1.112 RESID 142 (D): 5.117 -0.369 -6.723 -3.479 -3.893 0.785 RESID 143 (D): -1.179 -0.143 -1.518 -5.000 -3.846 -0.315 RESID 144 (S): -2.507 -0.362 -2.365 -1.941 -2.554 -0.108 RESID 145 (E): 2.805 0.079 ----- -3.311 -2.738 -0.344 RESID 146 (V): -2.347 -0.879 -0.967 -2.231 -2.929 -0.671 RESID 147 (D): 5.132 -0.368 -1.872 -1.832 -3.408 -0.234 RESID 148 (K): 3.306 -0.627 -1.765 -1.107 -4.152 -0.388 RESID 149 (W): -3.247 -0.253 -1.953 -2.148 -0.909 -0.308 RESID 150 (S): -3.983 -0.424 -3.129 -1.438 -1.802 -0.102 DATA CS_STAT_INFO N RMS: 3.796 ppm Count: 143 Average Difference: -1.064 +/- 3.657 ppm DATA CS_STAT_INFO HA RMS: 0.528 ppm Count: 138 Average Difference: 0.141 +/- 0.511 ppm DATA CS_STAT_INFO C RMS: 2.998 ppm Count: 127 Average Difference: 2.658 +/- 1.394 ppm DATA CS_STAT_INFO CA RMS: 2.730 ppm Count: 147 Average Difference: 2.465 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 3.122 ppm Count: 139 Average Difference: 2.776 +/- 1.434 ppm DATA CS_STAT_INFO HN RMS: 0.779 ppm Count: 143 Average Difference: -0.076 +/- 0.778 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.638 125.638 126.140 -0.502 RESID 3 (A): HA 4.365 4.365 4.628 -0.263 RESID 3 (A): CA 49.298 49.298 52.656 -3.358 RESID 3 (A): CB 16.859 16.859 19.757 -2.898 RESID 3 (A): H 8.325 8.325 8.647 -0.322 RESID 4 (K): N 121.813 121.813 120.022 1.791 RESID 4 (K): HA 4.227 4.227 4.464 -0.237 RESID 4 (K): C 174.574 174.574 174.201 0.373 RESID 4 (K): CA 53.781 53.781 55.200 -1.419 RESID 4 (K): CB 31.490 31.490 34.128 -2.638 RESID 4 (K): H 8.486 8.486 7.710 0.776 RESID 5 (K): N 129.722 129.722 120.306 9.416 RESID 5 (K): HA 4.518 4.518 4.615 -0.097 RESID 5 (K): C 174.720 174.720 174.716 0.004 RESID 5 (K): CA 54.722 54.722 55.540 -0.818 RESID 5 (K): CB 29.785 29.785 36.470 -6.685 RESID 5 (K): H 10.015 10.015 8.360 1.655 RESID 6 (T): N 126.254 126.254 116.910 9.344 RESID 6 (T): HA 5.654 5.654 5.014 0.640 RESID 6 (T): C 169.926 169.926 173.007 -3.081 RESID 6 (T): CA 60.598 60.598 62.013 -1.415 RESID 6 (T): CB 68.041 68.041 69.493 -1.452 RESID 6 (T): H 8.538 8.538 8.575 -0.037 RESID 7 (L): N 130.775 130.775 127.941 2.834 RESID 7 (L): HA 4.594 4.594 4.428 0.166 RESID 7 (L): C 170.404 170.404 174.365 -3.961 RESID 7 (L): CA 49.933 49.933 53.987 -4.054 RESID 7 (L): CB 40.728 40.728 43.555 -2.827 RESID 7 (L): H 8.575 8.575 8.436 0.139 RESID 8 (I): N 127.242 127.242 124.493 2.749 RESID 8 (I): HA 4.848 4.848 4.819 0.029 RESID 8 (I): C 170.936 170.936 174.507 -3.571 RESID 8 (I): CA 57.252 57.252 60.461 -3.209 RESID 8 (I): CB 36.935 36.935 40.423 -3.489 RESID 8 (I): H 9.217 9.217 8.256 0.961 RESID 9 (L): N 127.183 127.183 128.144 -0.961 RESID 9 (L): HA 5.694 5.694 4.955 0.739 RESID 9 (L): C 173.824 173.824 175.501 -1.677 RESID 9 (L): CA 49.839 49.839 54.416 -4.577 RESID 9 (L): CB 43.963 43.963 43.126 0.837 RESID 9 (L): H 9.248 9.248 8.880 0.368 RESID 10 (Y): N 113.330 113.330 122.335 -9.005 RESID 10 (Y): HA 5.514 5.514 5.185 0.329 RESID 10 (Y): C 167.898 167.898 173.052 -5.154 RESID 10 (Y): CA 52.875 52.875 53.220 -0.345 RESID 10 (Y): CB 38.436 38.436 40.934 -2.498 RESID 10 (Y): H 7.306 7.306 8.404 -1.098 RESID 11 (Y): N 121.297 121.297 122.840 -1.543 RESID 11 (Y): HA 4.762 4.762 4.892 -0.130 RESID 11 (Y): C 169.698 169.698 174.623 -4.925 RESID 11 (Y): CA 54.047 54.047 54.685 -0.638 RESID 11 (Y): CB 40.538 40.538 40.063 0.475 RESID 11 (Y): H 7.891 7.891 8.441 -0.550 RESID 12 (S): N 117.763 117.763 124.058 -6.295 RESID 12 (S): HA 4.679 4.679 3.845 0.834 RESID 12 (S): C 170.075 170.075 174.040 -3.965 RESID 12 (S): CA 53.619 53.619 57.029 -3.410 RESID 12 (S): CB 62.847 62.847 62.249 0.598 RESID 12 (S): H 7.557 7.557 8.114 -0.557 RESID 13 (W): N 135.232 135.232 130.078 5.154 RESID 13 (W): HA 4.636 4.636 3.774 0.862 RESID 13 (W): C 175.708 175.708 176.161 -0.453 RESID 13 (W): CA 58.116 58.116 59.919 -1.803 RESID 13 (W): CB 27.635 27.635 29.477 -1.842 RESID 13 (W): H 9.755 9.755 7.706 2.049 RESID 14 (S): N 113.789 113.789 108.702 5.087 RESID 14 (S): HA 4.223 4.223 4.338 -0.115 RESID 14 (S): C 172.747 172.747 173.860 -1.113 RESID 14 (S): CA 53.828 53.828 58.431 -4.604 RESID 14 (S): CB 60.037 60.037 64.647 -4.610 RESID 14 (S): H 10.026 10.026 8.386 1.640 RESID 15 (G): N 110.489 110.489 109.037 1.452 RESID 15 (G): CA 44.659 44.659 45.610 -0.951 RESID 15 (G): H 7.391 7.391 8.418 -1.027 RESID 16 (E): N 129.005 129.005 121.904 7.101 RESID 16 (E): HA 4.063 4.063 4.222 -0.159 RESID 16 (E): CA 56.761 56.761 59.344 -2.583 RESID 16 (E): CB 26.412 26.412 29.618 -3.206 RESID 16 (E): H 11.550 11.550 8.706 2.844 RESID 17 (T): N 123.016 123.016 115.068 7.948 RESID 17 (T): HA 4.035 4.035 4.062 -0.027 RESID 17 (T): C 173.360 173.360 177.009 -3.649 RESID 17 (T): CA 64.303 64.303 65.547 -1.244 RESID 17 (T): CB 63.999 63.999 68.514 -4.515 RESID 17 (T): H 11.293 11.293 8.418 2.875 RESID 18 (K): N 120.156 120.156 121.975 -1.819 RESID 18 (K): HA 2.856 2.856 4.299 -1.443 RESID 18 (K): C 173.901 173.901 178.916 -5.015 RESID 18 (K): CA 56.834 56.834 59.681 -2.847 RESID 18 (K): CB 29.481 29.481 32.326 -2.845 RESID 18 (K): H 6.940 6.940 8.239 -1.299 RESID 19 (K): N 117.237 117.237 117.628 -0.391 RESID 19 (K): HA 3.923 3.923 4.077 -0.154 RESID 19 (K): CA 56.324 56.324 59.053 -2.729 RESID 19 (K): CB 29.361 29.361 32.100 -2.739 RESID 19 (K): H 7.212 7.212 7.838 -0.626 RESID 20 (M): N 119.268 119.268 117.687 1.581 RESID 20 (M): HA 4.413 4.413 4.220 0.193 RESID 20 (M): C 173.625 173.625 177.232 -3.607 RESID 20 (M): CA 52.261 52.261 56.288 -4.027 RESID 20 (M): CB 26.680 26.680 32.048 -5.368 RESID 20 (M): H 7.600 7.600 7.838 -0.238 RESID 21 (A): N 123.669 123.669 121.888 1.781 RESID 21 (A): HA 3.482 3.482 3.772 -0.290 RESID 21 (A): C 176.628 176.628 179.394 -2.766 RESID 21 (A): CA 52.374 52.374 55.158 -2.784 RESID 21 (A): CB 16.495 16.495 17.501 -1.006 RESID 21 (A): H 8.738 8.738 7.476 1.262 RESID 22 (E): N 117.242 117.242 118.219 -0.977 RESID 22 (E): HA 3.673 3.673 3.847 -0.174 RESID 22 (E): C 176.698 176.698 178.803 -2.105 RESID 22 (E): CA 56.540 56.540 59.404 -2.864 RESID 22 (E): CB 26.434 26.434 29.354 -2.920 RESID 22 (E): H 7.959 7.959 7.720 0.239 RESID 23 (K): N 123.302 123.302 119.097 4.205 RESID 23 (K): HA 3.821 3.821 3.979 -0.158 RESID 23 (K): C 177.389 177.389 178.257 -0.868 RESID 23 (K): CA 56.922 56.922 59.028 -2.106 RESID 23 (K): CB 29.514 29.514 32.287 -2.773 RESID 23 (K): H 7.703 7.703 7.303 0.400 RESID 24 (I): N 122.208 122.208 116.457 5.751 RESID 24 (I): HA 3.283 3.283 3.686 -0.403 RESID 24 (I): C 174.934 174.934 177.609 -2.675 RESID 24 (I): CA 63.292 63.292 64.129 -0.838 RESID 24 (I): CB 34.738 34.738 38.010 -3.272 RESID 24 (I): H 8.535 8.535 7.544 0.991 RESID 25 (N): N 118.640 118.640 118.935 -0.295 RESID 25 (N): HA 4.227 4.227 4.371 -0.144 RESID 25 (N): C 173.530 173.530 177.730 -4.200 RESID 25 (N): CA 52.211 52.211 55.790 -3.579 RESID 25 (N): CB 38.104 38.104 38.639 -0.535 RESID 25 (N): H 8.317 8.317 8.468 -0.151 RESID 26 (S): N 111.990 111.990 113.803 -1.813 RESID 26 (S): HA 4.153 4.153 4.429 -0.276 RESID 26 (S): C 172.110 172.110 174.969 -2.859 RESID 26 (S): CA 57.905 57.905 59.883 -1.978 RESID 26 (S): CB 60.655 60.655 62.539 -1.884 RESID 26 (S): H 7.369 7.369 8.341 -0.972 RESID 27 (E): N 120.201 120.201 119.357 0.844 RESID 27 (E): HA 4.101 4.101 4.471 -0.370 RESID 27 (E): C 173.673 173.673 175.765 -2.092 RESID 27 (E): CA 54.235 54.235 56.211 -1.976 RESID 27 (E): CB 26.601 26.601 31.080 -4.479 RESID 27 (E): H 7.451 7.451 7.786 -0.335 RESID 28 (I): N 118.762 118.762 119.054 -0.292 RESID 28 (I): HA 4.199 4.199 4.319 -0.120 RESID 28 (I): C 172.487 172.487 175.852 -3.365 RESID 28 (I): CA 57.732 57.732 59.847 -2.115 RESID 28 (I): CB 35.738 35.738 40.580 -4.842 RESID 28 (I): H 7.255 7.255 7.225 0.030 RESID 29 (K): N 130.563 130.563 121.760 8.803 RESID 29 (K): HA 4.002 4.002 4.127 -0.125 RESID 29 (K): C 174.386 174.386 178.180 -3.794 RESID 29 (K): CA 55.535 55.535 57.414 -1.879 RESID 29 (K): CB 29.586 29.586 32.916 -3.330 RESID 29 (K): H 8.564 8.564 8.561 0.003 RESID 30 (D): N 119.357 119.357 119.742 -0.385 RESID 30 (D): HA 4.402 4.402 4.483 -0.081 RESID 30 (D): C 172.570 172.570 175.521 -2.951 RESID 30 (D): CA 53.436 53.436 54.702 -1.266 RESID 30 (D): CB 36.744 36.744 38.828 -2.084 RESID 30 (D): H 8.920 8.920 8.632 0.288 RESID 31 (S): N 114.019 114.019 114.327 -0.308 RESID 31 (S): HA 4.782 4.782 4.402 0.380 RESID 31 (S): C 171.150 171.150 174.750 -3.600 RESID 31 (S): CA 55.551 55.551 58.798 -3.247 RESID 31 (S): CB 62.259 62.259 64.020 -1.761 RESID 31 (S): H 8.006 8.006 7.813 0.193 RESID 32 (E): N 121.455 121.455 121.645 -0.190 RESID 32 (E): HA 4.740 4.740 4.186 0.554 RESID 32 (E): C 171.185 171.185 175.175 -3.990 RESID 32 (E): CA 52.081 52.081 56.745 -4.665 RESID 32 (E): CB 30.827 30.827 30.526 0.301 RESID 32 (E): H 8.145 8.145 8.649 -0.504 RESID 33 (L): N 126.176 126.176 120.748 5.428 RESID 33 (L): HA 5.306 5.306 4.508 0.798 RESID 33 (L): C 173.365 173.365 175.731 -2.366 RESID 33 (L): CA 51.440 51.440 54.155 -2.715 RESID 33 (L): CB 43.635 43.635 43.316 0.319 RESID 33 (L): H 8.589 8.589 8.204 0.385 RESID 34 (K): N 127.200 127.200 126.380 0.820 RESID 34 (K): HA 4.596 4.596 4.755 -0.159 RESID 34 (K): C 169.622 169.622 174.859 -5.237 RESID 34 (K): CA 52.329 52.329 54.252 -1.923 RESID 34 (K): CB 34.200 34.200 34.075 0.125 RESID 34 (K): H 9.380 9.380 8.846 0.534 RESID 35 (E): N 122.324 122.324 118.366 3.958 RESID 35 (E): HA 3.333 3.333 5.417 -2.084 RESID 35 (E): C 172.734 172.734 174.520 -1.786 RESID 35 (E): CA 52.612 52.612 55.107 -2.495 RESID 35 (E): CB 29.319 29.319 33.910 -4.591 RESID 35 (E): H 8.094 8.094 8.532 -0.438 RESID 36 (V): N 126.781 126.781 118.350 8.431 RESID 36 (V): HA 3.839 3.839 4.616 -0.777 RESID 36 (V): C 171.482 171.482 175.328 -3.846 RESID 36 (V): CA 59.405 59.405 60.470 -1.065 RESID 36 (V): CB 29.348 29.348 34.321 -4.973 RESID 36 (V): H 8.660 8.660 8.787 -0.127 RESID 37 (K): N 126.065 126.065 120.691 5.374 RESID 37 (K): HA 4.965 4.965 4.848 0.117 RESID 37 (K): C 173.187 173.187 174.839 -1.652 RESID 37 (K): CA 52.280 52.280 55.132 -2.852 RESID 37 (K): CB 32.921 32.921 37.052 -4.131 RESID 37 (K): H 7.809 7.809 7.910 -0.101 RESID 38 (V): N 111.020 111.020 115.041 -4.021 RESID 38 (V): HA 4.824 4.824 4.536 0.288 RESID 38 (V): C 173.604 173.604 175.787 -2.183 RESID 38 (V): CA 56.383 56.383 59.332 -2.949 RESID 38 (V): CB 32.376 32.376 34.137 -1.761 RESID 38 (V): H 8.305 8.305 8.150 0.155 RESID 39 (S): N 117.887 117.887 114.906 2.981 RESID 39 (S): HA 4.183 4.183 4.430 -0.247 RESID 39 (S): C 173.538 173.538 174.427 -0.889 RESID 39 (S): CA 56.279 56.279 58.193 -1.914 RESID 39 (S): CB 60.537 60.537 63.663 -3.127 RESID 39 (S): H 8.847 8.847 8.376 0.471 RESID 40 (E): N 126.316 126.316 118.679 7.637 RESID 40 (E): HA 4.154 4.154 4.458 -0.304 RESID 40 (E): C 174.586 174.586 177.324 -2.738 RESID 40 (E): CA 55.812 55.812 56.277 -0.465 RESID 40 (E): CB 26.720 26.720 30.127 -3.407 RESID 40 (E): H 9.049 9.049 8.394 0.655 RESID 41 (G): N 112.494 112.494 115.162 -2.668 RESID 41 (G): C 171.994 171.994 174.952 -2.958 RESID 41 (G): CA 42.462 42.462 46.474 -4.012 RESID 41 (G): H 8.780 8.780 9.036 -0.256 RESID 42 (T): N 118.631 118.631 113.710 4.921 RESID 42 (T): HA 3.582 3.582 3.796 -0.214 RESID 42 (T): C 171.225 171.225 173.453 -2.228 RESID 42 (T): CA 64.104 64.104 64.222 -0.118 RESID 42 (T): CB 65.914 65.914 68.858 -2.944 RESID 42 (T): H 7.737 7.737 8.002 -0.265 RESID 43 (F): N 116.279 116.279 116.439 -0.160 RESID 43 (F): HA 5.020 5.020 4.974 0.046 RESID 43 (F): C 170.141 170.141 173.969 -3.828 RESID 43 (F): CA 52.472 52.472 56.133 -3.661 RESID 43 (F): CB 37.385 37.385 41.909 -4.524 RESID 43 (F): H 8.114 8.114 7.374 0.740 RESID 44 (D): N 121.513 121.513 119.974 1.539 RESID 44 (D): HA 4.851 4.851 5.010 -0.159 RESID 44 (D): CA 50.212 50.212 53.058 -2.846 RESID 44 (D): CB 44.385 44.385 44.532 -0.147 RESID 44 (D): H 7.774 7.774 8.937 -1.163 RESID 45 (A): N 125.663 125.663 121.929 3.734 RESID 45 (A): HA 4.211 4.211 4.754 -0.543 RESID 45 (A): C 175.139 175.139 175.573 -0.434 RESID 45 (A): CA 51.436 51.436 52.226 -0.790 RESID 45 (A): CB 16.232 16.232 19.679 -3.447 RESID 45 (A): H 8.324 8.324 8.320 0.004 RESID 46 (D): N 119.288 119.288 121.345 -2.057 RESID 46 (D): HA 4.825 4.825 4.764 0.061 RESID 46 (D): C 175.013 175.013 177.008 -1.995 RESID 46 (D): CA 51.161 51.161 52.549 -1.388 RESID 46 (D): CB 41.233 41.233 43.224 -1.991 RESID 46 (D): H 9.618 9.618 8.176 1.442 RESID 47 (M): N 127.347 127.347 122.048 5.299 RESID 47 (M): HA 3.456 3.456 4.011 -0.555 RESID 47 (M): C 173.605 173.605 177.492 -3.887 RESID 47 (M): CA 56.699 56.699 58.992 -2.293 RESID 47 (M): CB 29.930 29.930 32.236 -2.306 RESID 47 (M): H 9.178 9.178 8.492 0.686 RESID 48 (Y): N 121.040 121.040 117.502 3.538 RESID 48 (Y): HA 3.872 3.872 4.223 -0.351 RESID 48 (Y): CA 58.712 58.712 60.550 -1.837 RESID 48 (Y): CB 33.638 33.638 36.932 -3.294 RESID 48 (Y): H 7.881 7.881 7.728 0.153 RESID 49 (K): N 121.754 121.754 119.958 1.796 RESID 49 (K): HA 4.105 4.105 4.019 0.086 RESID 49 (K): CA 56.385 56.385 59.104 -2.719 RESID 49 (K): CB 29.164 29.164 32.034 -2.870 RESID 49 (K): H 8.365 8.365 6.964 1.401 RESID 50 (T): N 117.557 117.557 110.365 7.192 RESID 50 (T): HA 3.586 3.586 4.015 -0.429 RESID 50 (T): CA 65.634 65.634 64.389 1.244 RESID 50 (T): CB 65.904 65.904 67.355 -1.451 RESID 50 (T): H 8.007 8.007 7.994 0.013 RESID 51 (S): N 115.110 115.110 118.433 -3.323 RESID 51 (S): HA 3.974 3.974 3.977 -0.003 RESID 51 (S): CA 59.042 59.042 62.391 -3.349 RESID 51 (S): CB 59.835 59.835 62.761 -2.926 RESID 51 (S): H 7.606 7.606 7.582 0.024 RESID 52 (D): N 119.713 119.713 121.584 -1.871 RESID 52 (D): HA 4.308 4.308 4.516 -0.208 RESID 52 (D): CA 54.526 54.526 56.775 -2.248 RESID 52 (D): CB 37.688 37.688 40.725 -3.037 RESID 52 (D): H 7.552 7.552 7.553 -0.001 RESID 53 (I): N 121.982 121.982 119.421 2.561 RESID 53 (I): HA 3.722 3.722 3.674 0.048 RESID 53 (I): C 175.325 175.325 177.900 -2.575 RESID 53 (I): CA 62.544 62.544 65.843 -3.299 RESID 53 (I): CB 36.699 36.699 38.084 -1.385 RESID 53 (I): H 7.815 7.815 7.985 -0.170 RESID 54 (A): N 121.552 121.552 121.965 -0.413 RESID 54 (A): HA 4.317 4.317 4.212 0.105 RESID 54 (A): C 177.475 177.475 179.355 -1.880 RESID 54 (A): CA 52.022 52.022 54.706 -2.684 RESID 54 (A): CB 15.984 15.984 18.750 -2.766 RESID 54 (A): H 8.332 8.332 7.459 0.873 RESID 55 (L): N 117.176 117.176 119.406 -2.230 RESID 55 (L): HA 3.934 3.934 3.867 0.067 RESID 55 (L): C 176.532 176.532 178.448 -1.916 RESID 55 (L): CA 55.331 55.331 57.395 -2.063 RESID 55 (L): CB 38.428 38.428 41.654 -3.226 RESID 55 (L): H 8.195 8.195 7.610 0.585 RESID 56 (D): N 120.056 120.056 118.442 1.614 RESID 56 (D): HA 4.467 4.467 4.286 0.181 RESID 56 (D): C 176.585 176.585 178.321 -1.736 RESID 56 (D): CA 54.550 54.550 57.768 -3.218 RESID 56 (D): CB 38.305 38.305 40.696 -2.391 RESID 56 (D): H 7.806 7.806 8.619 -0.813 RESID 57 (Q): N 120.020 120.020 118.119 1.901 RESID 57 (Q): HA 4.123 4.123 4.397 -0.274 RESID 57 (Q): C 175.689 175.689 178.765 -3.076 RESID 57 (Q): CA 54.405 54.405 58.126 -3.721 RESID 57 (Q): CB 23.769 23.769 29.103 -5.334 RESID 57 (Q): H 7.661 7.661 7.505 0.156 RESID 58 (I): N 120.644 120.644 119.898 0.746 RESID 58 (I): HA 3.576 3.576 4.011 -0.435 RESID 58 (I): C 176.237 176.237 177.975 -1.738 RESID 58 (I): CA 62.506 62.506 64.302 -1.796 RESID 58 (I): CB 36.029 36.029 37.998 -1.969 RESID 58 (I): H 8.228 8.228 7.863 0.365 RESID 59 (Q): N 115.498 115.498 118.506 -3.008 RESID 59 (Q): HA 4.142 4.142 4.302 -0.160 RESID 59 (Q): C 173.781 173.781 176.579 -2.798 RESID 59 (Q): CA 53.982 53.982 56.470 -2.488 RESID 59 (Q): CB 26.611 26.611 29.134 -2.523 RESID 59 (Q): H 8.331 8.331 8.305 0.026 RESID 60 (G): N 106.623 106.623 106.364 0.259 RESID 60 (G): C 172.068 172.068 175.380 -3.312 RESID 60 (G): CA 42.873 42.873 45.563 -2.691 RESID 60 (G): H 7.611 7.611 7.636 -0.025 RESID 61 (N): N 117.691 117.691 118.118 -0.427 RESID 61 (N): HA 4.544 4.544 4.600 -0.056 RESID 61 (N): C 171.946 171.946 175.590 -3.644 RESID 61 (N): CA 51.569 51.569 54.575 -3.006 RESID 61 (N): CB 36.360 36.360 38.886 -2.526 RESID 61 (N): H 8.151 8.151 8.454 -0.303 RESID 62 (K): N 118.289 118.289 119.749 -1.460 RESID 62 (K): HA 4.328 4.328 4.612 -0.284 RESID 62 (K): C 171.773 171.773 175.417 -3.644 RESID 62 (K): CA 51.296 51.296 54.449 -3.153 RESID 62 (K): CB 34.683 34.683 35.004 -0.321 RESID 62 (K): H 7.242 7.242 7.685 -0.443 RESID 63 (D): N 119.888 119.888 121.766 -1.878 RESID 63 (D): HA 4.416 4.416 4.285 0.131 RESID 63 (D): C 174.476 174.476 175.849 -1.373 RESID 63 (D): CA 51.461 51.461 53.725 -2.264 RESID 63 (D): CB 38.515 38.515 40.734 -2.219 RESID 63 (D): H 8.230 8.230 8.401 -0.171 RESID 64 (F): N 119.789 119.789 114.743 5.046 RESID 64 (F): HA 3.816 3.816 4.654 -0.838 RESID 64 (F): CA 56.250 56.250 55.275 0.975 RESID 64 (F): CB 35.034 35.034 37.984 -2.950 RESID 64 (F): H 8.428 8.428 7.545 0.883 RESID 65 (P): HA 4.313 4.313 4.620 -0.307 RESID 65 (P): C 173.975 173.975 176.358 -2.383 RESID 65 (P): CA 60.056 60.056 62.511 -2.455 RESID 65 (P): CB 29.520 29.520 33.116 -3.596 RESID 66 (E): N 121.326 121.326 120.630 0.696 RESID 66 (E): HA 4.233 4.233 4.552 -0.319 RESID 66 (E): C 173.978 173.978 175.600 -1.622 RESID 66 (E): CA 53.531 53.531 56.147 -2.616 RESID 66 (E): CB 27.700 27.700 31.022 -3.322 RESID 66 (E): H 8.225 8.225 8.720 -0.495 RESID 67 (I): N 113.897 113.897 115.206 -1.309 RESID 67 (I): HA 5.169 5.169 4.892 0.277 RESID 67 (I): C 172.791 172.791 174.639 -1.848 RESID 67 (I): CA 56.275 56.275 58.683 -2.408 RESID 67 (I): CB 39.016 39.016 42.072 -3.057 RESID 67 (I): H 8.366 8.366 8.070 0.296 RESID 68 (Q): N 121.654 121.654 123.259 -1.605 RESID 68 (Q): HA 4.519 4.519 4.803 -0.284 RESID 68 (Q): C 171.562 171.562 174.087 -2.525 RESID 68 (Q): CA 52.313 52.313 54.774 -2.461 RESID 68 (Q): CB 26.785 26.785 31.058 -4.273 RESID 68 (Q): H 8.763 8.763 8.520 0.243 RESID 69 (L): N 125.289 125.289 124.190 1.099 RESID 69 (L): HA 4.519 4.519 4.650 -0.131 RESID 69 (L): C 172.567 172.567 175.574 -3.007 RESID 69 (L): CA 51.797 51.797 54.980 -3.183 RESID 69 (L): CB 42.742 42.742 44.853 -2.111 RESID 69 (L): H 7.996 7.996 8.389 -0.393 RESID 70 (D): N 123.170 123.170 122.106 1.064 RESID 70 (D): HA 4.406 4.406 4.517 -0.111 RESID 70 (D): C 171.978 171.978 175.284 -3.306 RESID 70 (D): CA 51.682 51.682 55.373 -3.691 RESID 70 (D): CB 38.729 38.729 41.279 -2.550 RESID 70 (D): H 8.278 8.278 8.512 -0.234 RESID 71 (N): N 117.524 117.524 118.047 -0.523 RESID 71 (N): HA 4.327 4.327 4.736 -0.409 RESID 71 (N): C 171.825 171.825 174.537 -2.712 RESID 71 (N): CA 51.657 51.657 53.016 -1.359 RESID 71 (N): CB 35.230 35.230 39.023 -3.793 RESID 71 (N): H 8.372 8.372 8.386 -0.014 RESID 72 (I): N 124.515 124.515 124.932 -0.417 RESID 72 (I): HA 3.929 3.929 4.055 -0.126 RESID 72 (I): C 171.607 171.607 174.605 -2.998 RESID 72 (I): CA 57.289 57.289 60.326 -3.037 RESID 72 (I): CB 38.760 38.760 40.993 -2.233 RESID 72 (I): H 7.653 7.653 8.178 -0.525 RESID 73 (D): N 125.182 125.182 127.915 -2.733 RESID 73 (D): HA 4.628 4.628 4.532 0.096 RESID 73 (D): C 173.980 173.980 176.170 -2.190 RESID 73 (D): CA 49.214 49.214 54.300 -5.086 RESID 73 (D): CB 36.902 36.902 40.578 -3.676 RESID 73 (D): H 8.382 8.382 8.614 -0.232 RESID 74 (Y): N 123.092 123.092 123.871 -0.779 RESID 74 (Y): HA 3.865 3.865 4.396 -0.531 RESID 74 (Y): C 173.582 173.582 175.618 -2.036 RESID 74 (Y): CA 59.486 59.486 57.632 1.854 RESID 74 (Y): CB 34.808 34.808 37.652 -2.844 RESID 74 (Y): H 7.348 7.348 8.086 -0.738 RESID 75 (N): N 109.447 109.447 115.544 -6.097 RESID 75 (N): HA 4.925 4.925 4.992 -0.067 RESID 75 (N): C 172.570 172.570 175.717 -3.147 RESID 75 (N): CA 52.618 52.618 53.281 -0.663 RESID 75 (N): CB 35.534 35.534 39.301 -3.767 RESID 75 (N): H 8.040 8.040 8.083 -0.043 RESID 76 (N): N 117.411 117.411 117.356 0.055 RESID 76 (N): HA 4.454 4.454 4.766 -0.312 RESID 76 (N): C 171.155 171.155 173.944 -2.789 RESID 76 (N): CA 50.934 50.934 53.453 -2.519 RESID 76 (N): CB 35.658 35.658 39.172 -3.514 RESID 76 (N): H 7.750 7.750 8.143 -0.393 RESID 77 (Y): N 116.878 116.878 118.034 -1.156 RESID 77 (Y): HA 4.354 4.354 4.676 -0.322 RESID 77 (Y): C 172.224 172.224 175.302 -3.078 RESID 77 (Y): CA 55.240 55.240 57.198 -1.958 RESID 77 (Y): CB 37.113 37.113 41.018 -3.905 RESID 77 (Y): H 7.789 7.789 7.533 0.256 RESID 78 (D): N 121.352 121.352 123.774 -2.422 RESID 78 (D): HA 4.797 4.797 4.553 0.244 RESID 78 (D): C 172.623 172.623 176.133 -3.510 RESID 78 (D): CA 53.190 53.190 57.586 -4.396 RESID 78 (D): CB 41.035 41.035 41.569 -0.534 RESID 78 (D): H 9.036 9.036 8.885 0.151 RESID 79 (L): N 123.073 123.073 117.285 5.788 RESID 79 (L): HA 5.108 5.108 4.949 0.159 RESID 79 (L): C 170.730 170.730 174.640 -3.910 RESID 79 (L): CA 51.257 51.257 53.891 -2.634 RESID 79 (L): CB 42.284 42.284 46.173 -3.889 RESID 79 (L): H 7.877 7.877 8.011 -0.134 RESID 80 (I): N 126.348 126.348 120.427 5.921 RESID 80 (I): HA 5.069 5.069 5.074 -0.005 RESID 80 (I): C 171.584 171.584 174.403 -2.819 RESID 80 (I): CA 57.415 57.415 59.730 -2.315 RESID 80 (I): CB 37.998 37.998 41.804 -3.806 RESID 80 (I): H 8.704 8.704 8.747 -0.043 RESID 81 (L): N 126.303 126.303 123.501 2.802 RESID 81 (L): HA 5.123 5.123 5.298 -0.175 RESID 81 (L): C 172.779 172.779 175.239 -2.460 RESID 81 (L): CA 49.509 49.509 53.984 -4.475 RESID 81 (L): CB 41.715 41.715 46.597 -4.882 RESID 81 (L): H 9.202 9.202 9.015 0.187 RESID 82 (I): N 120.931 120.931 119.749 1.182 RESID 82 (I): HA 4.847 4.847 4.703 0.144 RESID 82 (I): C 172.796 172.796 173.932 -1.136 RESID 82 (I): CA 56.881 56.881 59.913 -3.032 RESID 82 (I): CB 37.797 37.797 42.947 -5.150 RESID 82 (I): H 8.846 8.846 8.812 0.034 RESID 83 (G): N 120.905 120.905 110.371 10.534 RESID 83 (G): CA 40.557 40.557 42.691 -2.135 RESID 83 (G): H 9.558 9.558 7.662 1.896 RESID 84 (S): N 116.601 116.601 116.442 0.159 RESID 84 (S): HA 5.476 5.476 4.784 0.692 RESID 84 (S): CA 51.324 51.324 55.403 -4.079 RESID 84 (S): CB 64.271 64.271 65.436 -1.165 RESID 84 (S): H 7.533 7.533 7.390 0.143 RESID 85 (P): HA 5.163 5.163 4.332 0.831 RESID 85 (P): C 175.590 175.590 176.083 -0.493 RESID 85 (P): CA 58.883 58.883 62.310 -3.427 RESID 85 (P): CB 30.474 30.474 32.194 -1.720 RESID 86 (V): N 116.295 116.295 117.375 -1.080 RESID 86 (V): HA 3.821 3.821 4.257 -0.436 RESID 86 (V): C 172.692 172.692 175.346 -2.654 RESID 86 (V): CA 59.812 59.812 60.794 -0.982 RESID 86 (V): CB 30.083 30.083 34.068 -3.985 RESID 86 (V): H 7.246 7.246 7.642 -0.396 RESID 87 (W): N 131.042 131.042 125.666 5.376 RESID 87 (W): HA 4.311 4.311 4.748 -0.437 RESID 87 (W): C 173.323 173.323 177.906 -4.583 RESID 87 (W): CA 50.887 50.887 55.484 -4.597 RESID 87 (W): CB 27.310 27.310 31.100 -3.790 RESID 87 (W): H 9.555 9.555 8.162 1.393 RESID 88 (S): N 122.660 122.660 117.189 5.471 RESID 88 (S): HA 4.582 4.582 4.282 0.300 RESID 88 (S): C 172.096 172.096 174.818 -2.722 RESID 88 (S): CA 55.391 55.391 59.761 -4.370 RESID 88 (S): CB 57.813 57.813 62.770 -4.957 RESID 88 (S): H 10.257 10.257 8.673 1.584 RESID 89 (G): N 128.381 128.381 106.827 21.554 RESID 89 (G): CA 42.629 42.629 45.353 -2.724 RESID 89 (G): H 6.372 6.372 8.068 -1.696 RESID 90 (Y): N 120.345 120.345 122.222 -1.877 RESID 90 (Y): HA 4.189 4.189 5.337 -1.148 RESID 90 (Y): CA 53.549 53.549 55.004 -1.455 RESID 90 (Y): CB 37.195 37.195 40.757 -3.562 RESID 90 (Y): H 8.113 8.113 7.917 0.196 RESID 91 (P): HA 4.834 4.834 4.470 0.364 RESID 91 (P): C 170.911 170.911 176.643 -5.732 RESID 91 (P): CA 58.835 58.835 61.957 -3.122 RESID 91 (P): CB 26.070 26.070 32.551 -6.481 RESID 92 (A): N 120.629 120.629 122.748 -2.119 RESID 92 (A): HA 3.619 3.619 4.000 -0.381 RESID 92 (A): C 176.782 176.782 176.320 0.462 RESID 92 (A): CA 49.417 49.417 51.322 -1.905 RESID 92 (A): CB 15.516 15.516 16.293 -0.777 RESID 92 (A): H 7.554 7.554 8.335 -0.781 RESID 93 (T): N 112.558 112.558 109.058 3.500 RESID 93 (T): CB 64.173 64.173 67.193 -3.020 RESID 93 (T): H 6.730 6.730 7.725 -0.995 RESID 94 (P): HA 3.859 3.859 4.379 -0.520 RESID 94 (P): C 173.309 173.309 177.456 -4.147 RESID 94 (P): CA 63.063 63.063 64.792 -1.729 RESID 94 (P): CB 29.279 29.279 31.926 -2.647 RESID 95 (I): N 111.014 111.014 117.819 -6.805 RESID 95 (I): HA 3.605 3.605 4.083 -0.478 RESID 95 (I): C 174.302 174.302 177.979 -3.677 RESID 95 (I): CA 57.181 57.181 61.245 -4.064 RESID 95 (I): CB 31.783 31.783 36.590 -4.807 RESID 95 (I): H 7.995 7.995 8.022 -0.027 RESID 96 (K): N 123.208 123.208 122.158 1.050 RESID 96 (K): HA 3.092 3.092 4.045 -0.953 RESID 96 (K): C 174.451 174.451 178.486 -4.035 RESID 96 (K): CA 57.041 57.041 59.975 -2.934 RESID 96 (K): CB 28.747 28.747 31.761 -3.014 RESID 96 (K): H 6.928 6.928 8.423 -1.495 RESID 97 (T): N 113.320 113.320 114.040 -0.720 RESID 97 (T): HA 3.436 3.436 3.804 -0.368 RESID 97 (T): C 173.221 173.221 176.347 -3.126 RESID 97 (T): CA 62.710 62.710 64.788 -2.078 RESID 97 (T): CB 65.562 65.562 68.687 -3.125 RESID 97 (T): H 6.325 6.325 7.965 -1.640 RESID 98 (L): N 120.963 120.963 123.258 -2.295 RESID 98 (L): HA 3.625 3.625 4.194 -0.569 RESID 98 (L): C 174.713 174.713 177.247 -2.534 RESID 98 (L): CA 55.514 55.514 57.454 -1.940 RESID 98 (L): CB 39.728 39.728 41.690 -1.962 RESID 98 (L): H 7.536 7.536 7.409 0.127 RESID 99 (L): N 118.859 118.859 119.471 -0.612 RESID 99 (L): HA 3.672 3.672 3.880 -0.208 RESID 99 (L): C 177.458 177.458 178.362 -0.904 RESID 99 (L): CA 55.145 55.145 58.377 -3.232 RESID 99 (L): CB 38.857 38.857 41.072 -2.215 RESID 99 (L): H 8.179 8.179 8.407 -0.228 RESID 100 (D): N 118.703 118.703 118.059 0.644 RESID 100 (D): HA 4.221 4.221 4.220 0.001 RESID 100 (D): C 176.472 176.472 178.665 -2.193 RESID 100 (D): CA 54.307 54.307 57.441 -3.134 RESID 100 (D): CB 37.358 37.358 40.647 -3.289 RESID 100 (D): H 7.867 7.867 8.016 -0.149 RESID 101 (Q): N 117.829 117.829 118.484 -0.655 RESID 101 (Q): HA 4.200 4.200 4.194 0.006 RESID 101 (Q): C 174.508 174.508 178.477 -3.969 RESID 101 (Q): CA 54.688 54.688 58.055 -3.367 RESID 101 (Q): CB 25.597 25.597 29.242 -3.645 RESID 101 (Q): H 7.597 7.597 7.605 -0.008 RESID 102 (M): N 118.406 118.406 118.238 0.168 RESID 102 (M): HA 3.864 3.864 4.161 -0.297 RESID 102 (M): C 172.820 172.820 177.525 -4.705 RESID 102 (M): CA 53.298 53.298 58.898 -5.600 RESID 102 (M): CB 31.207 31.207 31.806 -0.599 RESID 102 (M): H 7.434 7.434 8.226 -0.792 RESID 103 (K): N 115.889 115.889 119.889 -4.000 RESID 103 (K): HA 3.919 3.919 3.985 -0.066 RESID 103 (K): C 173.938 173.938 177.313 -3.375 RESID 103 (K): CA 56.437 56.437 59.157 -2.720 RESID 103 (K): CB 29.263 29.263 30.929 -1.666 RESID 103 (K): H 6.881 6.881 7.676 -0.795 RESID 104 (N): N 114.951 114.951 115.849 -0.898 RESID 104 (N): HA 4.731 4.731 4.654 0.077 RESID 104 (N): C 172.617 172.617 175.269 -2.652 RESID 104 (N): CA 50.266 50.266 53.489 -3.224 RESID 104 (N): CB 35.783 35.783 39.282 -3.499 RESID 104 (N): H 8.493 8.493 8.171 0.322 RESID 105 (Y): N 122.680 122.680 121.417 1.263 RESID 105 (Y): HA 4.562 4.562 4.412 0.150 RESID 105 (Y): CA 55.433 55.433 58.801 -3.368 RESID 105 (Y): CB 35.832 35.832 39.273 -3.441 RESID 105 (Y): H 8.217 8.217 8.071 0.146 RESID 106 (R): N 128.872 128.872 124.096 4.776 RESID 106 (R): HA 4.265 4.265 4.217 0.048 RESID 106 (R): CA 52.982 52.982 54.907 -1.925 RESID 106 (R): CB 28.130 28.130 32.065 -3.935 RESID 106 (R): H 8.801 8.801 8.079 0.722 RESID 107 (G): CA 42.401 42.401 45.631 -3.230 RESID 108 (E): N 117.000 117.000 121.737 -4.737 RESID 108 (E): HA 4.626 4.626 4.988 -0.362 RESID 108 (E): C 174.125 174.125 174.993 -0.868 RESID 108 (E): CA 53.788 53.788 55.793 -2.005 RESID 108 (E): CB 30.440 30.440 34.265 -3.825 RESID 108 (E): H 7.514 7.514 8.575 -1.061 RESID 109 (V): N 123.398 123.398 122.562 0.836 RESID 109 (V): HA 5.337 5.337 5.039 0.298 RESID 109 (V): C 170.606 170.606 173.957 -3.351 RESID 109 (V): CA 57.280 57.280 60.788 -3.509 RESID 109 (V): CB 32.657 32.657 35.887 -3.230 RESID 109 (V): H 8.942 8.942 9.043 -0.101 RESID 110 (A): N 127.905 127.905 129.217 -1.312 RESID 110 (A): HA 4.627 4.627 5.010 -0.383 RESID 110 (A): C 173.195 173.195 175.211 -2.016 RESID 110 (A): CA 47.346 47.346 49.181 -1.835 RESID 110 (A): CB 18.325 18.325 21.809 -3.484 RESID 110 (A): H 8.776 8.776 8.454 0.322 RESID 111 (S): N 110.523 110.523 117.634 -7.111 RESID 111 (S): HA 5.562 5.562 5.173 0.389 RESID 111 (S): C 170.719 170.719 173.872 -3.153 RESID 111 (S): CA 51.314 51.314 56.192 -4.878 RESID 111 (S): CB 61.907 61.907 63.342 -1.435 RESID 111 (S): H 7.480 7.480 8.166 -0.686 RESID 112 (F): N 125.567 125.567 123.522 2.045 RESID 112 (F): HA 6.356 6.356 5.482 0.874 RESID 112 (F): C 169.536 169.536 173.802 -4.266 RESID 112 (F): CA 50.371 50.371 56.257 -5.886 RESID 112 (F): CB 39.788 39.788 39.586 0.202 RESID 112 (F): H 7.848 7.848 8.264 -0.416 RESID 113 (F): N 115.065 115.065 118.309 -3.244 RESID 113 (F): HA 6.104 6.104 5.529 0.575 RESID 113 (F): C 173.006 173.006 174.953 -1.947 RESID 113 (F): CA 50.262 50.262 56.108 -5.846 RESID 113 (F): CB 38.749 38.749 43.831 -5.082 RESID 113 (F): H 7.361 7.361 8.462 -1.101 RESID 114 (T): N 108.014 108.014 110.035 -2.021 RESID 114 (T): HA 4.999 4.999 4.724 0.275 RESID 114 (T): C 169.874 169.874 172.743 -2.869 RESID 114 (T): CA 56.500 56.500 61.339 -4.839 RESID 114 (T): CB 68.809 68.809 71.248 -2.439 RESID 114 (T): H 7.867 7.867 8.280 -0.413 RESID 115 (S): N 115.049 115.049 117.885 -2.836 RESID 115 (S): HA 5.613 5.613 4.706 0.907 RESID 115 (S): C 171.247 171.247 175.268 -4.021 RESID 115 (S): CA 54.830 54.830 57.339 -2.509 RESID 115 (S): CB 63.992 63.992 65.473 -1.481 RESID 115 (S): H 8.970 8.970 8.463 0.507 RESID 116 (A): N 122.671 122.671 125.349 -2.678 RESID 116 (A): HA 4.985 4.985 4.440 0.545 RESID 116 (A): C 176.180 176.180 177.660 -1.480 RESID 116 (A): CA 49.200 49.200 51.932 -2.732 RESID 116 (A): CB 15.995 15.995 17.981 -1.986 RESID 116 (A): H 8.963 8.963 8.775 0.188 RESID 117 (G): N 107.387 107.387 108.679 -1.292 RESID 117 (G): C 172.528 172.528 173.816 -1.288 RESID 117 (G): CA 43.732 43.732 45.227 -1.495 RESID 117 (G): H 9.340 9.340 7.981 1.359 RESID 118 (T): N 113.481 113.481 113.224 0.257 RESID 118 (T): HA 4.651 4.651 4.496 0.155 RESID 118 (T): C 172.067 172.067 174.656 -2.589 RESID 118 (T): CA 57.357 57.357 60.707 -3.350 RESID 118 (T): CB 69.475 69.475 71.299 -1.824 RESID 118 (T): H 9.373 9.373 7.471 1.902 RESID 119 (N): N 113.202 113.202 118.756 -5.554 RESID 119 (N): HA 4.618 4.618 4.364 0.254 RESID 119 (N): C 173.114 173.114 176.462 -3.348 RESID 119 (N): CA 51.684 51.684 54.059 -2.375 RESID 119 (N): CB 33.730 33.730 37.709 -3.979 RESID 119 (N): H 8.908 8.908 9.041 -0.133 RESID 120 (H): N 117.315 117.315 117.067 0.248 RESID 120 (H): HA 3.786 3.786 4.413 -0.627 RESID 120 (H): C 174.381 174.381 176.538 -2.157 RESID 120 (H): CA 54.516 54.516 58.798 -4.282 RESID 120 (H): CB 26.504 26.504 29.821 -3.317 RESID 120 (H): H 8.074 8.074 8.797 -0.723 RESID 121 (K): N 118.678 118.678 118.150 0.528 RESID 121 (K): HA 3.834 3.834 3.437 0.397 RESID 121 (K): C 176.564 176.564 178.242 -1.678 RESID 121 (K): CA 57.295 57.295 58.867 -1.572 RESID 121 (K): CB 28.942 28.942 31.769 -2.827 RESID 121 (K): H 8.336 8.336 7.762 0.574 RESID 122 (A): N 122.146 122.146 121.550 0.596 RESID 122 (A): HA 3.695 3.695 3.782 -0.087 RESID 122 (A): C 175.163 175.163 179.231 -4.068 RESID 122 (A): CA 51.692 51.692 54.563 -2.871 RESID 122 (A): CB 15.718 15.718 17.968 -2.250 RESID 122 (A): H 7.584 7.584 7.263 0.321 RESID 123 (Y): N 119.730 119.730 118.509 1.221 RESID 123 (Y): HA 3.153 3.153 4.099 -0.946 RESID 123 (Y): C 174.340 174.340 177.590 -3.250 RESID 123 (Y): CA 60.398 60.398 59.358 1.040 RESID 123 (Y): CB 34.663 34.663 36.794 -2.131 RESID 123 (Y): H 7.317 7.317 7.934 -0.617 RESID 124 (V): N 118.649 118.649 118.757 -0.108 RESID 124 (V): HA 3.202 3.202 3.279 -0.077 RESID 124 (V): C 175.603 175.603 177.987 -2.384 RESID 124 (V): CA 64.680 64.680 66.339 -1.659 RESID 124 (V): CB 29.289 29.289 30.791 -1.502 RESID 124 (V): H 7.799 7.799 6.695 1.104 RESID 125 (S): N 114.475 114.475 116.257 -1.782 RESID 125 (S): HA 4.032 4.032 4.136 -0.104 RESID 125 (S): C 174.849 174.849 176.771 -1.922 RESID 125 (S): CA 59.002 59.002 62.221 -3.219 RESID 125 (S): CB 59.613 59.613 63.001 -3.388 RESID 125 (S): H 7.766 7.766 7.435 0.331 RESID 126 (H): N 119.326 119.326 119.797 -0.471 RESID 126 (H): HA 4.127 4.127 4.443 -0.316 RESID 126 (H): C 172.865 172.865 176.803 -3.938 RESID 126 (H): CA 55.706 55.706 57.913 -2.207 RESID 126 (H): CB 25.993 25.993 29.650 -3.657 RESID 126 (H): H 8.569 8.569 8.272 0.297 RESID 127 (F): N 121.044 121.044 119.692 1.352 RESID 127 (F): HA 3.174 3.174 4.334 -1.160 RESID 127 (F): C 173.378 173.378 176.631 -3.253 RESID 127 (F): CA 60.867 60.867 60.152 0.715 RESID 127 (F): CB 36.054 36.054 40.288 -4.234 RESID 127 (F): H 9.139 9.139 8.285 0.854 RESID 128 (N): N 114.893 114.893 118.417 -3.524 RESID 128 (N): HA 4.040 4.040 4.039 0.001 RESID 128 (N): C 175.230 175.230 177.958 -2.728 RESID 128 (N): CA 54.300 54.300 56.406 -2.106 RESID 128 (N): CB 36.171 36.171 38.294 -2.123 RESID 128 (N): H 7.774 7.774 8.074 -0.300 RESID 129 (E): N 119.804 119.804 118.381 1.423 RESID 129 (E): HA 4.040 4.040 4.136 -0.096 RESID 129 (E): C 177.052 177.052 177.263 -0.211 RESID 129 (E): CA 56.730 56.730 58.341 -1.611 RESID 129 (E): CB 27.196 27.196 29.871 -2.675 RESID 129 (E): H 7.577 7.577 8.564 -0.987 RESID 130 (W): N 120.979 120.979 118.694 2.285 RESID 130 (W): HA 4.457 4.457 4.800 -0.343 RESID 130 (W): C 174.329 174.329 174.228 0.101 RESID 130 (W): CA 54.688 54.688 56.324 -1.636 RESID 130 (W): CB 26.991 26.991 30.438 -3.447 RESID 130 (W): H 8.225 8.225 7.769 0.456 RESID 131 (A): N 120.450 120.450 119.307 1.143 RESID 131 (A): HA 3.936 3.936 4.402 -0.466 RESID 131 (A): C 172.487 172.487 175.739 -3.252 RESID 131 (A): CA 48.434 48.434 52.239 -3.805 RESID 131 (A): CB 16.288 16.288 19.194 -2.906 RESID 131 (A): H 8.081 8.081 7.127 0.954 RESID 132 (D): N 117.813 117.813 120.553 -2.740 RESID 132 (D): HA 4.208 4.208 4.638 -0.430 RESID 132 (D): C 173.804 173.804 177.010 -3.206 RESID 132 (D): CA 54.181 54.181 54.239 -0.058 RESID 132 (D): CB 39.321 39.321 39.880 -0.560 RESID 132 (D): H 6.772 6.772 8.239 -1.467 RESID 133 (G): N 115.052 115.052 107.837 7.215 RESID 133 (G): C 172.078 172.078 174.187 -2.109 RESID 133 (G): CA 42.420 42.420 45.520 -3.100 RESID 133 (G): H 8.626 8.626 7.995 0.631 RESID 134 (L): N 120.063 120.063 120.439 -0.376 RESID 134 (L): HA 4.472 4.472 4.534 -0.062 RESID 134 (L): C 174.079 174.079 176.361 -2.282 RESID 134 (L): CA 50.964 50.964 53.556 -2.592 RESID 134 (L): CB 40.370 40.370 43.598 -3.228 RESID 134 (L): H 8.094 8.094 7.671 0.423 RESID 135 (N): N 119.292 119.292 121.366 -2.074 RESID 135 (N): HA 4.623 4.623 4.576 0.047 RESID 135 (N): C 170.527 170.527 174.951 -4.424 RESID 135 (N): CA 49.002 49.002 52.964 -3.962 RESID 135 (N): CB 33.560 33.560 38.551 -4.991 RESID 135 (N): H 8.513 8.513 8.531 -0.018 RESID 136 (V): N 125.412 125.412 126.134 -0.722 RESID 136 (V): HA 4.606 4.606 4.269 0.337 RESID 136 (V): C 175.420 175.420 177.089 -1.669 RESID 136 (V): CA 58.382 58.382 63.691 -5.309 RESID 136 (V): CB 29.247 29.247 31.712 -2.465 RESID 136 (V): H 7.648 7.648 8.468 -0.820 RESID 137 (I): N 121.881 121.881 122.472 -0.591 RESID 137 (I): HA 4.433 4.433 4.556 -0.123 RESID 137 (I): C 173.906 173.906 175.296 -1.390 RESID 137 (I): CA 58.978 58.978 60.623 -1.645 RESID 137 (I): CB 36.196 36.196 38.206 -2.010 RESID 137 (I): H 9.139 9.139 8.821 0.318 RESID 138 (G): N 108.226 108.226 107.548 0.678 RESID 138 (G): CA 43.391 43.391 45.645 -2.255 RESID 138 (G): H 6.645 6.645 7.333 -0.688 RESID 139 (V): N 119.408 119.408 120.332 -0.924 RESID 139 (V): HA 5.357 5.357 5.067 0.290 RESID 139 (V): C 172.327 172.327 174.051 -1.724 RESID 139 (V): CA 58.267 58.267 60.765 -2.498 RESID 139 (V): CB 32.743 32.743 34.146 -1.403 RESID 139 (V): H 8.092 8.092 8.637 -0.545 RESID 140 (A): N 127.415 127.415 130.607 -3.192 RESID 140 (A): HA 4.445 4.445 5.148 -0.703 RESID 140 (A): C 170.718 170.718 176.040 -5.322 RESID 140 (A): CA 48.900 48.900 50.853 -1.953 RESID 140 (A): CB 21.059 21.059 22.357 -1.298 RESID 140 (A): H 9.093 9.093 8.302 0.791 RESID 141 (R): N 119.287 119.287 119.590 -0.303 RESID 141 (R): HA 2.487 2.487 5.452 -2.965 RESID 141 (R): C 173.375 173.375 175.971 -2.596 RESID 141 (R): CA 51.884 51.884 54.821 -2.937 RESID 141 (R): CB 28.684 28.684 33.395 -4.711 RESID 141 (R): H 7.620 7.620 8.582 -0.962 RESID 142 (D): N 125.999 125.999 121.816 4.183 RESID 142 (D): HA 3.724 3.724 4.281 -0.557 RESID 142 (D): C 169.292 169.292 176.028 -6.736 RESID 142 (D): CA 53.338 53.338 56.458 -3.120 RESID 142 (D): CB 36.677 36.677 40.469 -3.792 RESID 142 (D): H 9.482 9.482 9.154 0.328 RESID 143 (D): N 119.293 119.293 119.580 -0.287 RESID 143 (D): HA 4.306 4.306 4.465 -0.159 RESID 143 (D): C 175.686 175.686 176.817 -1.131 RESID 143 (D): CA 48.905 48.905 54.154 -5.250 RESID 143 (D): CB 36.312 36.312 39.912 -3.600 RESID 143 (D): H 8.108 8.108 8.546 -0.438 RESID 144 (S): N 115.303 115.303 115.190 0.113 RESID 144 (S): HA 3.740 3.740 4.274 -0.534 RESID 144 (S): C 172.925 172.925 174.685 -1.760 RESID 144 (S): CA 59.213 59.213 60.349 -1.136 RESID 144 (S): CB 60.806 60.806 63.103 -2.297 RESID 144 (S): H 7.642 7.642 7.844 -0.202 RESID 145 (E): N 119.523 119.523 119.933 -0.410 RESID 145 (E): HA 4.306 4.306 4.112 0.194 RESID 145 (E): CA 52.039 52.039 55.441 -3.402 RESID 145 (E): CB 26.800 26.800 29.405 -2.605 RESID 145 (E): H 7.771 7.771 7.879 -0.108 RESID 146 (V): N 118.683 118.683 120.958 -2.275 RESID 146 (V): HA 2.941 2.941 3.635 -0.694 RESID 146 (V): C 174.591 174.591 176.625 -2.034 RESID 146 (V): CA 63.932 63.932 66.897 -2.965 RESID 146 (V): CB 29.047 29.047 31.097 -2.050 RESID 146 (V): H 6.352 6.352 7.181 -0.829 RESID 147 (D): N 119.312 119.312 115.938 3.374 RESID 147 (D): HA 4.055 4.055 4.322 -0.267 RESID 147 (D): C 174.783 174.783 176.978 -2.195 RESID 147 (D): CA 54.241 54.241 56.496 -2.255 RESID 147 (D): CB 37.233 37.233 40.665 -3.432 RESID 147 (D): H 8.370 8.370 8.614 -0.244 RESID 148 (K): N 119.342 119.342 115.484 3.858 RESID 148 (K): HA 3.937 3.937 4.487 -0.550 RESID 148 (K): C 176.384 176.384 177.840 -1.456 RESID 148 (K): CA 55.706 55.706 56.603 -0.897 RESID 148 (K): CB 29.511 29.511 32.860 -3.349 RESID 148 (K): H 7.040 7.040 7.624 -0.584 RESID 149 (W): N 118.258 118.258 120.295 -2.037 RESID 149 (W): HA 4.591 4.591 4.945 -0.354 RESID 149 (W): C 174.212 174.212 176.368 -2.156 RESID 149 (W): CA 53.745 53.745 56.013 -2.268 RESID 149 (W): CB 26.940 26.940 29.056 -2.116 RESID 149 (W): H 7.811 7.811 7.455 0.356 RESID 150 (S): N 109.618 109.618 112.880 -3.262 RESID 150 (S): HA 4.234 4.234 4.670 -0.436 RESID 150 (S): C 170.189 170.189 174.319 -4.130 RESID 150 (S): CA 56.695 56.695 57.752 -1.057 RESID 150 (S): CB 61.935 61.935 63.770 -1.835 RESID 150 (S): H 7.793 7.793 7.770 0.023 N HA C CA CB H RESID 4 (K): 1.791 -0.237 0.373 -1.419 -2.638 0.776 RESID 5 (K): 9.416 -0.097 0.004 -0.818 -6.685 1.655 RESID 6 (T): 9.344 0.640 -3.081 -1.415 -1.452 -0.037 RESID 7 (L): 2.834 0.166 -3.961 -4.054 -2.827 0.139 RESID 8 (I): 2.749 0.029 -3.571 -3.209 -3.489 0.961 RESID 9 (L): -0.961 0.739 -1.677 -4.577 0.837 0.368 RESID 10 (Y): -9.005 0.329 -5.154 -0.345 -2.498 -1.098 RESID 11 (Y): -1.543 -0.130 -4.925 -0.638 0.475 -0.550 RESID 12 (S): -6.295 0.834 -3.965 -3.410 0.598 -0.557 RESID 13 (W): 5.154 0.862 -0.453 -1.803 -1.842 2.049 RESID 14 (S): 5.087 -0.115 -1.113 -4.604 -4.610 1.640 RESID 15 (G): 1.452 ----- ----- -0.951 ----- -1.027 RESID 16 (E): 7.101 -0.159 ----- -2.583 -3.206 2.844 RESID 17 (T): 7.948 -0.027 -3.649 -1.244 -4.515 2.875 RESID 18 (K): -1.819 -1.443 -5.015 -2.847 -2.845 -1.299 RESID 19 (K): -0.391 -0.154 ----- -2.729 -2.739 -0.626 RESID 20 (M): 1.581 0.193 -3.607 -4.027 -5.368 -0.238 RESID 21 (A): 1.781 -0.290 -2.766 -2.784 -1.006 1.262 RESID 22 (E): -0.977 -0.174 -2.105 -2.864 -2.920 0.239 RESID 23 (K): 4.205 -0.158 -0.868 -2.106 -2.773 0.400 RESID 24 (I): 5.751 -0.403 -2.675 -0.838 -3.272 0.991 RESID 25 (N): -0.295 -0.144 -4.200 -3.579 -0.535 -0.151 RESID 26 (S): -1.813 -0.276 -2.859 -1.978 -1.884 -0.972 RESID 27 (E): 0.844 -0.370 -2.092 -1.976 -4.479 -0.335 RESID 28 (I): -0.292 -0.120 -3.365 -2.115 -4.842 0.030 RESID 29 (K): 8.803 -0.125 -3.794 -1.879 -3.330 0.003 RESID 30 (D): -0.385 -0.081 -2.951 -1.266 -2.084 0.288 RESID 31 (S): -0.308 0.380 -3.600 -3.247 -1.761 0.193 RESID 32 (E): -0.190 0.554 -3.990 -4.665 0.301 -0.504 RESID 33 (L): 5.428 0.798 -2.366 -2.715 0.319 0.385 RESID 34 (K): 0.820 -0.159 -5.237 -1.923 0.125 0.534 RESID 35 (E): 3.958 -2.084 -1.786 -2.495 -4.591 -0.438 RESID 36 (V): 8.431 -0.777 -3.846 -1.065 -4.973 -0.127 RESID 37 (K): 5.374 0.117 -1.652 -2.852 -4.131 -0.101 RESID 38 (V): -4.021 0.288 -2.183 -2.949 -1.761 0.155 RESID 39 (S): 2.981 -0.247 -0.889 -1.914 -3.127 0.471 RESID 40 (E): 7.637 -0.304 -2.738 -0.465 -3.407 0.655 RESID 41 (G): -2.668 ----- -2.958 -4.012 ----- -0.256 RESID 42 (T): 4.921 -0.214 -2.228 -0.118 -2.944 -0.265 RESID 43 (F): -0.160 0.046 -3.828 -3.661 -4.524 0.740 RESID 44 (D): 1.539 -0.159 ----- -2.846 -0.147 -1.163 RESID 45 (A): 3.734 -0.543 -0.434 -0.790 -3.447 0.004 RESID 46 (D): -2.057 0.061 -1.995 -1.388 -1.991 1.442 RESID 47 (M): 5.299 -0.555 -3.887 -2.293 -2.306 0.686 RESID 48 (Y): 3.538 -0.351 ----- -1.837 -3.294 0.153 RESID 49 (K): 1.796 0.086 ----- -2.719 -2.870 1.401 RESID 50 (T): 7.192 -0.429 ----- 1.244 -1.451 0.013 RESID 51 (S): -3.323 -0.003 ----- -3.349 -2.926 0.024 RESID 52 (D): -1.871 -0.208 ----- -2.248 -3.037 -0.001 RESID 53 (I): 2.561 0.048 -2.575 -3.299 -1.385 -0.170 RESID 54 (A): -0.413 0.105 -1.880 -2.684 -2.766 0.873 RESID 55 (L): -2.230 0.067 -1.916 -2.063 -3.226 0.585 RESID 56 (D): 1.614 0.181 -1.736 -3.218 -2.391 -0.813 RESID 57 (Q): 1.901 -0.274 -3.076 -3.721 -5.334 0.156 RESID 58 (I): 0.746 -0.435 -1.738 -1.796 -1.969 0.365 RESID 59 (Q): -3.008 -0.160 -2.798 -2.488 -2.523 0.026 RESID 60 (G): 0.259 ----- -3.312 -2.691 ----- -0.025 RESID 61 (N): -0.427 -0.056 -3.644 -3.006 -2.526 -0.303 RESID 62 (K): -1.460 -0.284 -3.644 -3.153 -0.321 -0.443 RESID 63 (D): -1.878 0.131 -1.373 -2.264 -2.219 -0.171 RESID 64 (F): 5.046 -0.838 ----- 0.975 -2.950 0.883 RESID 65 (P): ----- -0.307 -2.383 -2.455 -3.596 ----- RESID 66 (E): 0.696 -0.319 -1.622 -2.616 -3.322 -0.495 RESID 67 (I): -1.309 0.277 -1.848 -2.408 -3.057 0.296 RESID 68 (Q): -1.605 -0.284 -2.525 -2.461 -4.273 0.243 RESID 69 (L): 1.099 -0.131 -3.007 -3.183 -2.111 -0.393 RESID 70 (D): 1.064 -0.111 -3.306 -3.691 -2.550 -0.234 RESID 71 (N): -0.523 -0.409 -2.712 -1.359 -3.793 -0.014 RESID 72 (I): -0.417 -0.126 -2.998 -3.037 -2.233 -0.525 RESID 73 (D): -2.733 0.096 -2.190 -5.086 -3.676 -0.232 RESID 74 (Y): -0.779 -0.531 -2.036 1.854 -2.844 -0.738 RESID 75 (N): -6.097 -0.067 -3.147 -0.663 -3.767 -0.043 RESID 76 (N): 0.055 -0.312 -2.789 -2.519 -3.514 -0.393 RESID 77 (Y): -1.156 -0.322 -3.078 -1.958 -3.905 0.256 RESID 78 (D): -2.422 0.244 -3.510 -4.396 -0.534 0.151 RESID 79 (L): 5.788 0.159 -3.910 -2.634 -3.889 -0.134 RESID 80 (I): 5.921 -0.005 -2.819 -2.315 -3.806 -0.043 RESID 81 (L): 2.802 -0.175 -2.460 -4.475 -4.882 0.187 RESID 82 (I): 1.182 0.144 -1.136 -3.032 -5.150 0.034 RESID 83 (G): 10.534 ----- ----- -2.135 ----- 1.896 RESID 84 (S): 0.159 0.692 ----- -4.079 -1.165 0.143 RESID 85 (P): ----- 0.831 -0.493 -3.427 -1.720 ----- RESID 86 (V): -1.080 -0.436 -2.654 -0.982 -3.985 -0.396 RESID 87 (W): 5.376 -0.437 -4.583 -4.597 -3.790 1.393 RESID 88 (S): 5.471 0.300 -2.722 -4.370 -4.957 1.584 RESID 89 (G): 21.554 ----- ----- -2.724 ----- -1.696 RESID 90 (Y): -1.877 -1.148 ----- -1.455 -3.562 0.196 RESID 91 (P): ----- 0.364 -5.732 -3.122 -6.481 ----- RESID 92 (A): -2.119 -0.381 0.462 -1.905 -0.777 -0.781 RESID 93 (T): 3.500 ----- ----- ----- -3.020 -0.995 RESID 94 (P): ----- -0.520 -4.147 -1.729 -2.647 ----- RESID 95 (I): -6.805 -0.478 -3.677 -4.064 -4.807 -0.027 RESID 96 (K): 1.050 -0.953 -4.035 -2.934 -3.014 -1.495 RESID 97 (T): -0.720 -0.368 -3.126 -2.078 -3.125 -1.640 RESID 98 (L): -2.295 -0.569 -2.534 -1.940 -1.962 0.127 RESID 99 (L): -0.612 -0.208 -0.904 -3.232 -2.215 -0.228 RESID 100 (D): 0.644 0.001 -2.193 -3.134 -3.289 -0.149 RESID 101 (Q): -0.655 0.006 -3.969 -3.367 -3.645 -0.008 RESID 102 (M): 0.168 -0.297 -4.705 -5.600 -0.599 -0.792 RESID 103 (K): -4.000 -0.066 -3.375 -2.720 -1.666 -0.795 RESID 104 (N): -0.898 0.077 -2.652 -3.224 -3.499 0.322 RESID 105 (Y): 1.263 0.150 ----- -3.368 -3.441 0.146 RESID 106 (R): 4.776 0.048 ----- -1.925 -3.935 0.722 RESID 107 (G): ----- ----- ----- -3.230 ----- ----- RESID 108 (E): -4.737 -0.362 -0.868 -2.005 -3.825 -1.061 RESID 109 (V): 0.836 0.298 -3.351 -3.509 -3.230 -0.101 RESID 110 (A): -1.312 -0.383 -2.016 -1.835 -3.484 0.322 RESID 111 (S): -7.111 0.389 -3.153 -4.878 -1.435 -0.686 RESID 112 (F): 2.045 0.874 -4.266 -5.886 0.202 -0.416 RESID 113 (F): -3.244 0.575 -1.947 -5.846 -5.082 -1.101 RESID 114 (T): -2.021 0.275 -2.869 -4.839 -2.439 -0.413 RESID 115 (S): -2.836 0.907 -4.021 -2.509 -1.481 0.507 RESID 116 (A): -2.678 0.545 -1.480 -2.732 -1.986 0.188 RESID 117 (G): -1.292 ----- -1.288 -1.495 ----- 1.359 RESID 118 (T): 0.257 0.155 -2.589 -3.350 -1.824 1.902 RESID 119 (N): -5.554 0.254 -3.348 -2.375 -3.979 -0.133 RESID 120 (H): 0.248 -0.627 -2.157 -4.282 -3.317 -0.723 RESID 121 (K): 0.528 0.397 -1.678 -1.572 -2.827 0.574 RESID 122 (A): 0.596 -0.087 -4.068 -2.871 -2.250 0.321 RESID 123 (Y): 1.221 -0.946 -3.250 1.040 -2.131 -0.617 RESID 124 (V): -0.108 -0.077 -2.384 -1.659 -1.502 1.104 RESID 125 (S): -1.782 -0.104 -1.922 -3.219 -3.388 0.331 RESID 126 (H): -0.471 -0.316 -3.938 -2.207 -3.657 0.297 RESID 127 (F): 1.352 -1.160 -3.253 0.715 -4.234 0.854 RESID 128 (N): -3.524 0.001 -2.728 -2.106 -2.123 -0.300 RESID 129 (E): 1.423 -0.096 -0.211 -1.611 -2.675 -0.987 RESID 130 (W): 2.285 -0.343 0.101 -1.636 -3.447 0.456 RESID 131 (A): 1.143 -0.466 -3.252 -3.805 -2.906 0.954 RESID 132 (D): -2.740 -0.430 -3.206 -0.058 -0.560 -1.467 RESID 133 (G): 7.215 ----- -2.109 -3.100 ----- 0.631 RESID 134 (L): -0.376 -0.062 -2.282 -2.592 -3.228 0.423 RESID 135 (N): -2.074 0.047 -4.424 -3.962 -4.991 -0.018 RESID 136 (V): -0.722 0.337 -1.669 -5.309 -2.465 -0.820 RESID 137 (I): -0.591 -0.123 -1.390 -1.645 -2.010 0.318 RESID 138 (G): 0.678 ----- ----- -2.255 ----- -0.688 RESID 139 (V): -0.924 0.290 -1.724 -2.498 -1.403 -0.545 RESID 140 (A): -3.192 -0.703 -5.322 -1.953 -1.298 0.791 RESID 141 (R): -0.303 -2.965 -2.596 -2.937 -4.711 -0.962 RESID 142 (D): 4.183 -0.557 -6.736 -3.120 -3.792 0.328 RESID 143 (D): -0.287 -0.159 -1.131 -5.250 -3.600 -0.438 RESID 144 (S): 0.113 -0.534 -1.760 -1.136 -2.297 -0.202 RESID 145 (E): -0.410 0.194 ----- -3.402 -2.605 -0.108 RESID 146 (V): -2.275 -0.694 -2.034 -2.965 -2.050 -0.829 RESID 147 (D): 3.374 -0.267 -2.195 -2.255 -3.432 -0.244 RESID 148 (K): 3.858 -0.550 -1.456 -0.897 -3.349 -0.584 RESID 149 (W): -2.037 -0.354 -2.156 -2.268 -2.116 0.356 RESID 150 (S): -3.262 -0.436 -4.130 -1.057 -1.835 0.023 DATA CS_STAT_INFO N RMS: 3.993 ppm Count: 143 Average Difference: -0.789 +/- 3.928 ppm DATA CS_STAT_INFO HA RMS: 0.525 ppm Count: 138 Average Difference: 0.138 +/- 0.509 ppm DATA CS_STAT_INFO C RMS: 2.995 ppm Count: 127 Average Difference: 2.705 +/- 1.291 ppm DATA CS_STAT_INFO CA RMS: 2.887 ppm Count: 147 Average Difference: 2.544 +/- 1.368 ppm DATA CS_STAT_INFO CB RMS: 3.135 ppm Count: 139 Average Difference: 2.801 +/- 1.414 ppm DATA CS_STAT_INFO HN RMS: 0.800 ppm Count: 143 Average Difference: -0.058 +/- 0.801 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.638 125.638 125.763 -0.125 RESID 3 (A): HA 4.365 4.365 4.415 -0.050 RESID 3 (A): CA 49.298 49.298 51.400 -2.102 RESID 3 (A): CB 16.859 16.859 19.959 -3.100 RESID 3 (A): H 8.325 8.325 8.170 0.155 RESID 4 (K): N 121.813 121.813 121.751 0.062 RESID 4 (K): HA 4.227 4.227 4.518 -0.291 RESID 4 (K): C 174.574 174.574 174.055 0.519 RESID 4 (K): CA 53.781 53.781 55.776 -1.995 RESID 4 (K): CB 31.490 31.490 34.139 -2.649 RESID 4 (K): H 8.486 8.486 8.025 0.461 RESID 5 (K): N 129.722 129.722 122.518 7.204 RESID 5 (K): HA 4.518 4.518 4.552 -0.034 RESID 5 (K): C 174.720 174.720 175.046 -0.326 RESID 5 (K): CA 54.722 54.722 55.437 -0.715 RESID 5 (K): CB 29.785 29.785 35.743 -5.958 RESID 5 (K): H 10.015 10.015 8.431 1.584 RESID 6 (T): N 126.254 126.254 116.772 9.482 RESID 6 (T): HA 5.654 5.654 5.349 0.305 RESID 6 (T): C 169.926 169.926 172.863 -2.937 RESID 6 (T): CA 60.598 60.598 62.117 -1.519 RESID 6 (T): CB 68.041 68.041 70.743 -2.702 RESID 6 (T): H 8.538 8.538 8.705 -0.167 RESID 7 (L): N 130.775 130.775 127.146 3.629 RESID 7 (L): HA 4.594 4.594 4.702 -0.108 RESID 7 (L): C 170.404 170.404 174.306 -3.902 RESID 7 (L): CA 49.933 49.933 52.899 -2.966 RESID 7 (L): CB 40.728 40.728 45.011 -4.283 RESID 7 (L): H 8.575 8.575 8.835 -0.260 RESID 8 (I): N 127.242 127.242 124.535 2.707 RESID 8 (I): HA 4.848 4.848 4.659 0.189 RESID 8 (I): C 170.936 170.936 174.735 -3.799 RESID 8 (I): CA 57.252 57.252 60.602 -3.350 RESID 8 (I): CB 36.935 36.935 38.687 -1.752 RESID 8 (I): H 9.217 9.217 8.458 0.759 RESID 9 (L): N 127.183 127.183 129.197 -2.014 RESID 9 (L): HA 5.694 5.694 4.743 0.951 RESID 9 (L): C 173.824 173.824 175.606 -1.782 RESID 9 (L): CA 49.839 49.839 54.145 -4.306 RESID 9 (L): CB 43.963 43.963 40.821 3.142 RESID 9 (L): H 9.248 9.248 8.521 0.727 RESID 10 (Y): N 113.330 113.330 123.072 -9.742 RESID 10 (Y): HA 5.514 5.514 5.304 0.210 RESID 10 (Y): C 167.898 167.898 173.188 -5.290 RESID 10 (Y): CA 52.875 52.875 53.599 -0.724 RESID 10 (Y): CB 38.436 38.436 41.378 -2.942 RESID 10 (Y): H 7.306 7.306 8.346 -1.040 RESID 11 (Y): N 121.297 121.297 121.314 -0.017 RESID 11 (Y): HA 4.762 4.762 4.615 0.147 RESID 11 (Y): C 169.698 169.698 174.079 -4.381 RESID 11 (Y): CA 54.047 54.047 55.161 -1.114 RESID 11 (Y): CB 40.538 40.538 40.695 -0.157 RESID 11 (Y): H 7.891 7.891 7.590 0.301 RESID 12 (S): N 117.763 117.763 124.791 -7.028 RESID 12 (S): HA 4.679 4.679 4.242 0.437 RESID 12 (S): C 170.075 170.075 173.975 -3.900 RESID 12 (S): CA 53.619 53.619 56.784 -3.165 RESID 12 (S): CB 62.847 62.847 62.344 0.502 RESID 12 (S): H 7.557 7.557 8.137 -0.580 RESID 13 (W): N 135.232 135.232 129.225 6.007 RESID 13 (W): HA 4.636 4.636 3.841 0.795 RESID 13 (W): C 175.708 175.708 176.259 -0.551 RESID 13 (W): CA 58.116 58.116 60.687 -2.571 RESID 13 (W): CB 27.635 27.635 29.774 -2.139 RESID 13 (W): H 9.755 9.755 7.763 1.992 RESID 14 (S): N 113.789 113.789 111.759 2.030 RESID 14 (S): HA 4.223 4.223 4.475 -0.252 RESID 14 (S): C 172.747 172.747 173.986 -1.239 RESID 14 (S): CA 53.828 53.828 58.789 -4.961 RESID 14 (S): CB 60.037 60.037 62.827 -2.790 RESID 14 (S): H 10.026 10.026 8.239 1.787 RESID 15 (G): N 110.489 110.489 109.098 1.391 RESID 15 (G): CA 44.659 44.659 45.251 -0.592 RESID 15 (G): H 7.391 7.391 8.212 -0.821 RESID 16 (E): N 129.005 129.005 119.486 9.519 RESID 16 (E): HA 4.063 4.063 4.439 -0.376 RESID 16 (E): CA 56.761 56.761 56.917 -0.156 RESID 16 (E): CB 26.412 26.412 30.485 -4.073 RESID 16 (E): H 11.550 11.550 8.364 3.186 RESID 17 (T): N 123.016 123.016 117.107 5.909 RESID 17 (T): HA 4.035 4.035 4.145 -0.110 RESID 17 (T): C 173.360 173.360 177.062 -3.702 RESID 17 (T): CA 64.303 64.303 65.791 -1.488 RESID 17 (T): CB 63.999 63.999 68.783 -4.784 RESID 17 (T): H 11.293 11.293 8.412 2.881 RESID 18 (K): N 120.156 120.156 121.668 -1.512 RESID 18 (K): HA 2.856 2.856 4.390 -1.534 RESID 18 (K): C 173.901 173.901 177.941 -4.040 RESID 18 (K): CA 56.834 56.834 59.061 -2.227 RESID 18 (K): CB 29.481 29.481 32.078 -2.597 RESID 18 (K): H 6.940 6.940 8.546 -1.606 RESID 19 (K): N 117.237 117.237 116.867 0.370 RESID 19 (K): HA 3.923 3.923 4.214 -0.291 RESID 19 (K): CA 56.324 56.324 56.952 -0.628 RESID 19 (K): CB 29.361 29.361 32.684 -3.324 RESID 19 (K): H 7.212 7.212 7.675 -0.463 RESID 20 (M): N 119.268 119.268 118.114 1.154 RESID 20 (M): HA 4.413 4.413 4.550 -0.137 RESID 20 (M): C 173.625 173.625 175.132 -1.507 RESID 20 (M): CA 52.261 52.261 53.865 -1.604 RESID 20 (M): CB 26.680 26.680 32.824 -6.144 RESID 20 (M): H 7.600 7.600 7.819 -0.219 RESID 21 (A): N 123.669 123.669 121.432 2.237 RESID 21 (A): HA 3.482 3.482 4.187 -0.705 RESID 21 (A): C 176.628 176.628 178.412 -1.784 RESID 21 (A): CA 52.374 52.374 53.114 -0.740 RESID 21 (A): CB 16.495 16.495 19.223 -2.728 RESID 21 (A): H 8.738 8.738 7.365 1.373 RESID 22 (E): N 117.242 117.242 119.159 -1.917 RESID 22 (E): HA 3.673 3.673 3.819 -0.146 RESID 22 (E): C 176.698 176.698 178.665 -1.967 RESID 22 (E): CA 56.540 56.540 59.516 -2.976 RESID 22 (E): CB 26.434 26.434 28.950 -2.516 RESID 22 (E): H 7.959 7.959 7.971 -0.012 RESID 23 (K): N 123.302 123.302 120.408 2.894 RESID 23 (K): HA 3.821 3.821 4.015 -0.194 RESID 23 (K): C 177.389 177.389 178.869 -1.480 RESID 23 (K): CA 56.922 56.922 59.427 -2.505 RESID 23 (K): CB 29.514 29.514 32.158 -2.644 RESID 23 (K): H 7.703 7.703 8.134 -0.431 RESID 24 (I): N 122.208 122.208 117.688 4.520 RESID 24 (I): HA 3.283 3.283 3.616 -0.333 RESID 24 (I): C 174.934 174.934 178.038 -3.104 RESID 24 (I): CA 63.292 63.292 64.299 -1.007 RESID 24 (I): CB 34.738 34.738 37.463 -2.725 RESID 24 (I): H 8.535 8.535 7.449 1.086 RESID 25 (N): N 118.640 118.640 118.699 -0.059 RESID 25 (N): HA 4.227 4.227 4.357 -0.130 RESID 25 (N): C 173.530 173.530 177.791 -4.261 RESID 25 (N): CA 52.211 52.211 56.292 -4.081 RESID 25 (N): CB 38.104 38.104 38.461 -0.357 RESID 25 (N): H 8.317 8.317 8.205 0.112 RESID 26 (S): N 111.990 111.990 114.929 -2.939 RESID 26 (S): HA 4.153 4.153 4.276 -0.123 RESID 26 (S): C 172.110 172.110 175.252 -3.142 RESID 26 (S): CA 57.905 57.905 61.068 -3.163 RESID 26 (S): CB 60.655 60.655 63.113 -2.458 RESID 26 (S): H 7.369 7.369 7.897 -0.528 RESID 27 (E): N 120.201 120.201 118.728 1.473 RESID 27 (E): HA 4.101 4.101 4.339 -0.238 RESID 27 (E): C 173.673 173.673 175.760 -2.087 RESID 27 (E): CA 54.235 54.235 55.732 -1.497 RESID 27 (E): CB 26.601 26.601 30.046 -3.445 RESID 27 (E): H 7.451 7.451 7.618 -0.167 RESID 28 (I): N 118.762 118.762 117.957 0.805 RESID 28 (I): HA 4.199 4.199 4.156 0.043 RESID 28 (I): C 172.487 172.487 175.915 -3.428 RESID 28 (I): CA 57.732 57.732 60.130 -2.398 RESID 28 (I): CB 35.738 35.738 40.015 -4.277 RESID 28 (I): H 7.255 7.255 7.245 0.010 RESID 29 (K): N 130.563 130.563 121.843 8.720 RESID 29 (K): HA 4.002 4.002 4.177 -0.175 RESID 29 (K): C 174.386 174.386 177.290 -2.904 RESID 29 (K): CA 55.535 55.535 56.709 -1.174 RESID 29 (K): CB 29.586 29.586 32.880 -3.294 RESID 29 (K): H 8.564 8.564 8.659 -0.095 RESID 30 (D): N 119.357 119.357 120.069 -0.712 RESID 30 (D): HA 4.402 4.402 4.510 -0.108 RESID 30 (D): C 172.570 172.570 175.913 -3.343 RESID 30 (D): CA 53.436 53.436 54.404 -0.968 RESID 30 (D): CB 36.744 36.744 39.435 -2.691 RESID 30 (D): H 8.920 8.920 8.660 0.260 RESID 31 (S): N 114.019 114.019 116.253 -2.234 RESID 31 (S): HA 4.782 4.782 4.850 -0.068 RESID 31 (S): C 171.150 171.150 174.325 -3.175 RESID 31 (S): CA 55.551 55.551 57.746 -2.195 RESID 31 (S): CB 62.259 62.259 65.092 -2.833 RESID 31 (S): H 8.006 8.006 8.163 -0.157 RESID 32 (E): N 121.455 121.455 118.536 2.919 RESID 32 (E): HA 4.740 4.740 4.584 0.156 RESID 32 (E): C 171.185 171.185 174.280 -3.095 RESID 32 (E): CA 52.081 52.081 55.017 -2.936 RESID 32 (E): CB 30.827 30.827 32.031 -1.204 RESID 32 (E): H 8.145 8.145 8.452 -0.307 RESID 33 (L): N 126.176 126.176 121.106 5.070 RESID 33 (L): HA 5.306 5.306 4.806 0.500 RESID 33 (L): C 173.365 173.365 175.753 -2.388 RESID 33 (L): CA 51.440 51.440 53.755 -2.315 RESID 33 (L): CB 43.635 43.635 45.092 -1.457 RESID 33 (L): H 8.589 8.589 8.423 0.166 RESID 34 (K): N 127.200 127.200 123.189 4.011 RESID 34 (K): HA 4.596 4.596 4.825 -0.229 RESID 34 (K): C 169.622 169.622 174.113 -4.491 RESID 34 (K): CA 52.329 52.329 53.687 -1.358 RESID 34 (K): CB 34.200 34.200 35.867 -1.667 RESID 34 (K): H 9.380 9.380 9.087 0.293 RESID 35 (E): N 122.324 122.324 117.274 5.050 RESID 35 (E): HA 3.333 3.333 4.742 -1.409 RESID 35 (E): C 172.734 172.734 174.395 -1.661 RESID 35 (E): CA 52.612 52.612 55.552 -2.940 RESID 35 (E): CB 29.319 29.319 31.495 -2.176 RESID 35 (E): H 8.094 8.094 8.384 -0.290 RESID 36 (V): N 126.781 126.781 123.017 3.764 RESID 36 (V): HA 3.839 3.839 3.970 -0.131 RESID 36 (V): C 171.482 171.482 174.564 -3.082 RESID 36 (V): CA 59.405 59.405 63.025 -3.620 RESID 36 (V): CB 29.348 29.348 33.151 -3.803 RESID 36 (V): H 8.660 8.660 8.603 0.057 RESID 37 (K): N 126.065 126.065 119.809 6.256 RESID 37 (K): HA 4.965 4.965 4.597 0.368 RESID 37 (K): C 173.187 173.187 174.790 -1.603 RESID 37 (K): CA 52.280 52.280 54.244 -1.964 RESID 37 (K): CB 32.921 32.921 34.430 -1.509 RESID 37 (K): H 7.809 7.809 7.966 -0.157 RESID 38 (V): N 111.020 111.020 114.809 -3.789 RESID 38 (V): HA 4.824 4.824 4.720 0.104 RESID 38 (V): C 173.604 173.604 175.447 -1.843 RESID 38 (V): CA 56.383 56.383 59.204 -2.821 RESID 38 (V): CB 32.376 32.376 34.099 -1.723 RESID 38 (V): H 8.305 8.305 8.153 0.152 RESID 39 (S): N 117.887 117.887 114.739 3.148 RESID 39 (S): HA 4.183 4.183 4.644 -0.461 RESID 39 (S): C 173.538 173.538 173.988 -0.450 RESID 39 (S): CA 56.279 56.279 57.594 -1.315 RESID 39 (S): CB 60.537 60.537 64.244 -3.707 RESID 39 (S): H 8.847 8.847 8.658 0.189 RESID 40 (E): N 126.316 126.316 120.626 5.690 RESID 40 (E): HA 4.154 4.154 4.285 -0.131 RESID 40 (E): C 174.586 174.586 177.595 -3.009 RESID 40 (E): CA 55.812 55.812 57.580 -1.768 RESID 40 (E): CB 26.720 26.720 30.069 -3.349 RESID 40 (E): H 9.049 9.049 8.629 0.420 RESID 41 (G): N 112.494 112.494 113.235 -0.741 RESID 41 (G): C 171.994 171.994 175.448 -3.454 RESID 41 (G): CA 42.462 42.462 45.568 -3.106 RESID 41 (G): H 8.780 8.780 8.829 -0.049 RESID 42 (T): N 118.631 118.631 115.328 3.303 RESID 42 (T): HA 3.582 3.582 4.003 -0.421 RESID 42 (T): C 171.225 171.225 174.186 -2.961 RESID 42 (T): CA 64.104 64.104 64.640 -0.536 RESID 42 (T): CB 65.914 65.914 69.463 -3.550 RESID 42 (T): H 7.737 7.737 8.206 -0.469 RESID 43 (F): N 116.279 116.279 118.250 -1.971 RESID 43 (F): HA 5.020 5.020 4.554 0.466 RESID 43 (F): C 170.141 170.141 173.774 -3.633 RESID 43 (F): CA 52.472 52.472 56.863 -4.391 RESID 43 (F): CB 37.385 37.385 41.480 -4.095 RESID 43 (F): H 8.114 8.114 7.964 0.150 RESID 44 (D): N 121.513 121.513 119.786 1.727 RESID 44 (D): HA 4.851 4.851 4.993 -0.142 RESID 44 (D): CA 50.212 50.212 52.785 -2.573 RESID 44 (D): CB 44.385 44.385 44.360 0.025 RESID 44 (D): H 7.774 7.774 8.416 -0.642 RESID 45 (A): N 125.663 125.663 122.834 2.829 RESID 45 (A): HA 4.211 4.211 4.765 -0.554 RESID 45 (A): C 175.139 175.139 175.998 -0.859 RESID 45 (A): CA 51.436 51.436 52.105 -0.668 RESID 45 (A): CB 16.232 16.232 18.690 -2.458 RESID 45 (A): H 8.324 8.324 8.344 -0.020 RESID 46 (D): N 119.288 119.288 120.022 -0.734 RESID 46 (D): HA 4.825 4.825 4.724 0.101 RESID 46 (D): C 175.013 175.013 176.038 -1.025 RESID 46 (D): CA 51.161 51.161 53.089 -1.928 RESID 46 (D): CB 41.233 41.233 43.373 -2.140 RESID 46 (D): H 9.618 9.618 7.689 1.929 RESID 47 (M): N 127.347 127.347 115.846 11.501 RESID 47 (M): HA 3.456 3.456 4.647 -1.191 RESID 47 (M): C 173.605 173.605 176.383 -2.778 RESID 47 (M): CA 56.699 56.699 56.248 0.451 RESID 47 (M): CB 29.930 29.930 34.305 -4.375 RESID 47 (M): H 9.178 9.178 8.085 1.093 RESID 48 (Y): N 121.040 121.040 118.109 2.931 RESID 48 (Y): HA 3.872 3.872 4.716 -0.844 RESID 48 (Y): CA 58.712 58.712 58.548 0.164 RESID 48 (Y): CB 33.638 33.638 37.820 -4.182 RESID 48 (Y): H 7.881 7.881 8.100 -0.219 RESID 49 (K): N 121.754 121.754 119.959 1.795 RESID 49 (K): HA 4.105 4.105 4.044 0.061 RESID 49 (K): CA 56.385 56.385 60.200 -3.815 RESID 49 (K): CB 29.164 29.164 32.389 -3.225 RESID 49 (K): H 8.365 8.365 8.024 0.341 RESID 50 (T): N 117.557 117.557 109.244 8.313 RESID 50 (T): HA 3.586 3.586 4.063 -0.477 RESID 50 (T): CA 65.634 65.634 65.581 0.053 RESID 50 (T): CB 65.904 65.904 68.421 -2.517 RESID 50 (T): H 8.007 8.007 8.148 -0.141 RESID 51 (S): N 115.110 115.110 117.255 -2.145 RESID 51 (S): HA 3.974 3.974 4.196 -0.222 RESID 51 (S): CA 59.042 59.042 61.846 -2.804 RESID 51 (S): CB 59.835 59.835 63.092 -3.257 RESID 51 (S): H 7.606 7.606 7.935 -0.329 RESID 52 (D): N 119.713 119.713 121.894 -2.181 RESID 52 (D): HA 4.308 4.308 4.520 -0.212 RESID 52 (D): CA 54.526 54.526 57.031 -2.505 RESID 52 (D): CB 37.688 37.688 40.950 -3.262 RESID 52 (D): H 7.552 7.552 7.634 -0.082 RESID 53 (I): N 121.982 121.982 120.396 1.586 RESID 53 (I): HA 3.722 3.722 3.878 -0.156 RESID 53 (I): C 175.325 175.325 178.090 -2.765 RESID 53 (I): CA 62.544 62.544 65.019 -2.475 RESID 53 (I): CB 36.699 36.699 37.788 -1.089 RESID 53 (I): H 7.815 7.815 7.268 0.547 RESID 54 (A): N 121.552 121.552 120.790 0.762 RESID 54 (A): HA 4.317 4.317 4.286 0.031 RESID 54 (A): C 177.475 177.475 178.864 -1.389 RESID 54 (A): CA 52.022 52.022 54.690 -2.668 RESID 54 (A): CB 15.984 15.984 18.752 -2.768 RESID 54 (A): H 8.332 8.332 7.660 0.672 RESID 55 (L): N 117.176 117.176 119.094 -1.918 RESID 55 (L): HA 3.934 3.934 4.050 -0.116 RESID 55 (L): C 176.532 176.532 178.324 -1.792 RESID 55 (L): CA 55.331 55.331 57.267 -1.936 RESID 55 (L): CB 38.428 38.428 42.139 -3.711 RESID 55 (L): H 8.195 8.195 7.625 0.570 RESID 56 (D): N 120.056 120.056 119.340 0.716 RESID 56 (D): HA 4.467 4.467 4.258 0.209 RESID 56 (D): C 176.585 176.585 177.871 -1.286 RESID 56 (D): CA 54.550 54.550 57.230 -2.680 RESID 56 (D): CB 38.305 38.305 40.029 -1.724 RESID 56 (D): H 7.806 7.806 8.452 -0.646 RESID 57 (Q): N 120.020 120.020 116.192 3.828 RESID 57 (Q): HA 4.123 4.123 4.220 -0.097 RESID 57 (Q): C 175.689 175.689 176.641 -0.952 RESID 57 (Q): CA 54.405 54.405 56.309 -1.904 RESID 57 (Q): CB 23.769 23.769 29.002 -5.233 RESID 57 (Q): H 7.661 7.661 7.496 0.165 RESID 58 (I): N 120.644 120.644 118.824 1.820 RESID 58 (I): HA 3.576 3.576 4.170 -0.594 RESID 58 (I): C 176.237 176.237 176.878 -0.641 RESID 58 (I): CA 62.506 62.506 62.293 0.213 RESID 58 (I): CB 36.029 36.029 39.201 -3.172 RESID 58 (I): H 8.228 8.228 7.627 0.601 RESID 59 (Q): N 115.498 115.498 118.929 -3.431 RESID 59 (Q): HA 4.142 4.142 4.242 -0.100 RESID 59 (Q): C 173.781 173.781 176.692 -2.911 RESID 59 (Q): CA 53.982 53.982 57.152 -3.170 RESID 59 (Q): CB 26.611 26.611 29.310 -2.699 RESID 59 (Q): H 8.331 8.331 8.299 0.032 RESID 60 (G): N 106.623 106.623 105.550 1.073 RESID 60 (G): C 172.068 172.068 174.543 -2.475 RESID 60 (G): CA 42.873 42.873 45.207 -2.334 RESID 60 (G): H 7.611 7.611 8.349 -0.738 RESID 61 (N): N 117.691 117.691 116.525 1.166 RESID 61 (N): HA 4.544 4.544 4.782 -0.238 RESID 61 (N): C 171.946 171.946 175.592 -3.646 RESID 61 (N): CA 51.569 51.569 53.628 -2.059 RESID 61 (N): CB 36.360 36.360 40.362 -4.002 RESID 61 (N): H 8.151 8.151 8.211 -0.060 RESID 62 (K): N 118.289 118.289 120.505 -2.216 RESID 62 (K): HA 4.328 4.328 4.580 -0.252 RESID 62 (K): C 171.773 171.773 174.981 -3.208 RESID 62 (K): CA 51.296 51.296 55.174 -3.878 RESID 62 (K): CB 34.683 34.683 35.706 -1.022 RESID 62 (K): H 7.242 7.242 7.756 -0.514 RESID 63 (D): N 119.888 119.888 119.598 0.290 RESID 63 (D): HA 4.416 4.416 4.400 0.016 RESID 63 (D): C 174.476 174.476 175.854 -1.378 RESID 63 (D): CA 51.461 51.461 53.074 -1.613 RESID 63 (D): CB 38.515 38.515 41.577 -3.062 RESID 63 (D): H 8.230 8.230 8.194 0.036 RESID 64 (F): N 119.789 119.789 117.221 2.568 RESID 64 (F): HA 3.816 3.816 4.698 -0.882 RESID 64 (F): CA 56.250 56.250 54.452 1.798 RESID 64 (F): CB 35.034 35.034 38.110 -3.076 RESID 64 (F): H 8.428 8.428 7.055 1.373 RESID 65 (P): HA 4.313 4.313 4.566 -0.253 RESID 65 (P): C 173.975 173.975 175.888 -1.913 RESID 65 (P): CA 60.056 60.056 62.740 -2.684 RESID 65 (P): CB 29.520 29.520 32.668 -3.148 RESID 66 (E): N 121.326 121.326 122.923 -1.597 RESID 66 (E): HA 4.233 4.233 4.517 -0.284 RESID 66 (E): C 173.978 173.978 176.454 -2.476 RESID 66 (E): CA 53.531 53.531 55.755 -2.224 RESID 66 (E): CB 27.700 27.700 31.637 -3.937 RESID 66 (E): H 8.225 8.225 8.540 -0.315 RESID 67 (I): N 113.897 113.897 115.980 -2.083 RESID 67 (I): HA 5.169 5.169 4.703 0.466 RESID 67 (I): C 172.791 172.791 176.170 -3.379 RESID 67 (I): CA 56.275 56.275 59.654 -3.379 RESID 67 (I): CB 39.016 39.016 40.580 -1.564 RESID 67 (I): H 8.366 8.366 8.148 0.218 RESID 68 (Q): N 121.654 121.654 122.293 -0.639 RESID 68 (Q): HA 4.519 4.519 4.528 -0.009 RESID 68 (Q): C 171.562 171.562 174.796 -3.234 RESID 68 (Q): CA 52.313 52.313 54.768 -2.455 RESID 68 (Q): CB 26.785 26.785 27.574 -0.789 RESID 68 (Q): H 8.763 8.763 8.447 0.316 RESID 69 (L): N 125.289 125.289 121.120 4.169 RESID 69 (L): HA 4.519 4.519 4.400 0.119 RESID 69 (L): C 172.567 172.567 177.166 -4.599 RESID 69 (L): CA 51.797 51.797 54.266 -2.469 RESID 69 (L): CB 42.742 42.742 43.026 -0.284 RESID 69 (L): H 7.996 7.996 7.292 0.704 RESID 70 (D): N 123.170 123.170 120.706 2.464 RESID 70 (D): HA 4.406 4.406 4.596 -0.191 RESID 70 (D): C 171.978 171.978 175.261 -3.283 RESID 70 (D): CA 51.682 51.682 54.066 -2.384 RESID 70 (D): CB 38.729 38.729 41.273 -2.544 RESID 70 (D): H 8.278 8.278 8.381 -0.103 RESID 71 (N): N 117.524 117.524 118.559 -1.035 RESID 71 (N): HA 4.327 4.327 4.628 -0.301 RESID 71 (N): C 171.825 171.825 174.233 -2.408 RESID 71 (N): CA 51.657 51.657 53.053 -1.396 RESID 71 (N): CB 35.230 35.230 38.935 -3.705 RESID 71 (N): H 8.372 8.372 8.446 -0.074 RESID 72 (I): N 124.515 124.515 123.585 0.930 RESID 72 (I): HA 3.929 3.929 4.000 -0.071 RESID 72 (I): C 171.607 171.607 174.119 -2.512 RESID 72 (I): CA 57.289 57.289 60.169 -2.881 RESID 72 (I): CB 38.760 38.760 41.019 -2.259 RESID 72 (I): H 7.653 7.653 8.045 -0.392 RESID 73 (D): N 125.182 125.182 126.107 -0.925 RESID 73 (D): HA 4.628 4.628 4.541 0.087 RESID 73 (D): C 173.980 173.980 176.353 -2.373 RESID 73 (D): CA 49.214 49.214 54.243 -5.029 RESID 73 (D): CB 36.902 36.902 40.716 -3.814 RESID 73 (D): H 8.382 8.382 8.526 -0.144 RESID 74 (Y): N 123.092 123.092 124.548 -1.456 RESID 74 (Y): HA 3.865 3.865 4.537 -0.672 RESID 74 (Y): C 173.582 173.582 176.933 -3.351 RESID 74 (Y): CA 59.486 59.486 58.281 1.205 RESID 74 (Y): CB 34.808 34.808 38.008 -3.200 RESID 74 (Y): H 7.348 7.348 8.429 -1.081 RESID 75 (N): N 109.447 109.447 118.954 -9.507 RESID 75 (N): HA 4.925 4.925 4.752 0.173 RESID 75 (N): C 172.570 172.570 175.615 -3.045 RESID 75 (N): CA 52.618 52.618 55.717 -3.099 RESID 75 (N): CB 35.534 35.534 38.625 -3.091 RESID 75 (N): H 8.040 8.040 8.441 -0.401 RESID 76 (N): N 117.411 117.411 115.638 1.773 RESID 76 (N): HA 4.454 4.454 4.543 -0.089 RESID 76 (N): C 171.155 171.155 175.085 -3.930 RESID 76 (N): CA 50.934 50.934 53.215 -2.281 RESID 76 (N): CB 35.658 35.658 38.087 -2.429 RESID 76 (N): H 7.750 7.750 8.071 -0.321 RESID 77 (Y): N 116.878 116.878 118.609 -1.731 RESID 77 (Y): HA 4.354 4.354 4.409 -0.055 RESID 77 (Y): C 172.224 172.224 175.516 -3.292 RESID 77 (Y): CA 55.240 55.240 59.136 -3.896 RESID 77 (Y): CB 37.113 37.113 39.081 -1.968 RESID 77 (Y): H 7.789 7.789 7.115 0.674 RESID 78 (D): N 121.352 121.352 119.588 1.764 RESID 78 (D): HA 4.797 4.797 4.971 -0.174 RESID 78 (D): C 172.623 172.623 175.507 -2.884 RESID 78 (D): CA 53.190 53.190 55.174 -1.984 RESID 78 (D): CB 41.035 41.035 43.765 -2.730 RESID 78 (D): H 9.036 9.036 8.729 0.307 RESID 79 (L): N 123.073 123.073 118.277 4.796 RESID 79 (L): HA 5.108 5.108 5.068 0.040 RESID 79 (L): C 170.730 170.730 174.276 -3.546 RESID 79 (L): CA 51.257 51.257 54.245 -2.988 RESID 79 (L): CB 42.284 42.284 46.356 -4.072 RESID 79 (L): H 7.877 7.877 8.082 -0.205 RESID 80 (I): N 126.348 126.348 122.876 3.472 RESID 80 (I): HA 5.069 5.069 4.918 0.151 RESID 80 (I): C 171.584 171.584 174.387 -2.803 RESID 80 (I): CA 57.415 57.415 60.076 -2.661 RESID 80 (I): CB 37.998 37.998 41.016 -3.018 RESID 80 (I): H 8.704 8.704 8.692 0.012 RESID 81 (L): N 126.303 126.303 127.922 -1.619 RESID 81 (L): HA 5.123 5.123 5.151 -0.028 RESID 81 (L): C 172.779 172.779 175.454 -2.675 RESID 81 (L): CA 49.509 49.509 53.848 -4.339 RESID 81 (L): CB 41.715 41.715 44.874 -3.159 RESID 81 (L): H 9.202 9.202 8.780 0.422 RESID 82 (I): N 120.931 120.931 121.202 -0.271 RESID 82 (I): HA 4.847 4.847 4.909 -0.062 RESID 82 (I): C 172.796 172.796 174.782 -1.986 RESID 82 (I): CA 56.881 56.881 60.022 -3.141 RESID 82 (I): CB 37.797 37.797 41.368 -3.571 RESID 82 (I): H 8.846 8.846 8.765 0.081 RESID 83 (G): N 120.905 120.905 113.274 7.631 RESID 83 (G): CA 40.557 40.557 42.666 -2.108 RESID 83 (G): H 9.558 9.558 8.096 1.462 RESID 84 (S): N 116.601 116.601 114.020 2.581 RESID 84 (S): HA 5.476 5.476 5.046 0.430 RESID 84 (S): CA 51.324 51.324 56.337 -5.013 RESID 84 (S): CB 64.271 64.271 64.129 0.142 RESID 84 (S): H 7.533 7.533 7.303 0.230 RESID 85 (P): HA 5.163 5.163 4.475 0.688 RESID 85 (P): C 175.590 175.590 176.316 -0.726 RESID 85 (P): CA 58.883 58.883 62.670 -3.787 RESID 85 (P): CB 30.474 30.474 32.582 -2.108 RESID 86 (V): N 116.295 116.295 117.916 -1.621 RESID 86 (V): HA 3.821 3.821 4.175 -0.354 RESID 86 (V): C 172.692 172.692 175.500 -2.808 RESID 86 (V): CA 59.812 59.812 61.165 -1.353 RESID 86 (V): CB 30.083 30.083 34.185 -4.102 RESID 86 (V): H 7.246 7.246 7.905 -0.659 RESID 87 (W): N 131.042 131.042 125.845 5.197 RESID 87 (W): HA 4.311 4.311 4.700 -0.389 RESID 87 (W): C 173.323 173.323 176.348 -3.025 RESID 87 (W): CA 50.887 50.887 55.763 -4.876 RESID 87 (W): CB 27.310 27.310 31.397 -4.087 RESID 87 (W): H 9.555 9.555 8.319 1.236 RESID 88 (S): N 122.660 122.660 116.874 5.786 RESID 88 (S): HA 4.582 4.582 4.252 0.330 RESID 88 (S): C 172.096 172.096 175.376 -3.280 RESID 88 (S): CA 55.391 55.391 60.136 -4.745 RESID 88 (S): CB 57.813 57.813 62.208 -4.395 RESID 88 (S): H 10.257 10.257 8.923 1.334 RESID 89 (G): N 128.381 128.381 114.876 13.505 RESID 89 (G): CA 42.629 42.629 45.173 -2.544 RESID 89 (G): H 6.372 6.372 8.469 -2.097 RESID 90 (Y): N 120.345 120.345 120.090 0.255 RESID 90 (Y): HA 4.189 4.189 4.649 -0.460 RESID 90 (Y): CA 53.549 53.549 54.609 -1.060 RESID 90 (Y): CB 37.195 37.195 39.688 -2.493 RESID 90 (Y): H 8.113 8.113 7.342 0.771 RESID 91 (P): HA 4.834 4.834 4.517 0.317 RESID 91 (P): C 170.911 170.911 176.536 -5.625 RESID 91 (P): CA 58.835 58.835 62.096 -3.261 RESID 91 (P): CB 26.070 26.070 32.635 -6.565 RESID 92 (A): N 120.629 120.629 122.035 -1.406 RESID 92 (A): HA 3.619 3.619 3.360 0.259 RESID 92 (A): C 176.782 176.782 176.746 0.036 RESID 92 (A): CA 49.417 49.417 51.422 -2.005 RESID 92 (A): CB 15.516 15.516 17.368 -1.852 RESID 92 (A): H 7.554 7.554 8.612 -1.058 RESID 93 (T): N 112.558 112.558 109.518 3.040 RESID 93 (T): CB 64.173 64.173 67.677 -3.504 RESID 93 (T): H 6.730 6.730 7.736 -1.006 RESID 94 (P): HA 3.859 3.859 4.459 -0.600 RESID 94 (P): C 173.309 173.309 176.596 -3.287 RESID 94 (P): CA 63.063 63.063 64.356 -1.293 RESID 94 (P): CB 29.279 29.279 31.757 -2.478 RESID 95 (I): N 111.014 111.014 116.872 -5.858 RESID 95 (I): HA 3.605 3.605 4.280 -0.675 RESID 95 (I): C 174.302 174.302 177.383 -3.081 RESID 95 (I): CA 57.181 57.181 60.039 -2.858 RESID 95 (I): CB 31.783 31.783 36.743 -4.960 RESID 95 (I): H 7.995 7.995 7.984 0.011 RESID 96 (K): N 123.208 123.208 122.412 0.796 RESID 96 (K): HA 3.092 3.092 3.983 -0.891 RESID 96 (K): C 174.451 174.451 178.426 -3.975 RESID 96 (K): CA 57.041 57.041 59.438 -2.397 RESID 96 (K): CB 28.747 28.747 31.881 -3.135 RESID 96 (K): H 6.928 6.928 7.433 -0.505 RESID 97 (T): N 113.320 113.320 114.087 -0.767 RESID 97 (T): HA 3.436 3.436 3.839 -0.403 RESID 97 (T): C 173.221 173.221 176.052 -2.831 RESID 97 (T): CA 62.710 62.710 64.978 -2.268 RESID 97 (T): CB 65.562 65.562 68.752 -3.191 RESID 97 (T): H 6.325 6.325 7.925 -1.600 RESID 98 (L): N 120.963 120.963 123.283 -2.320 RESID 98 (L): HA 3.625 3.625 4.027 -0.402 RESID 98 (L): C 174.713 174.713 178.269 -3.556 RESID 98 (L): CA 55.514 55.514 58.026 -2.512 RESID 98 (L): CB 39.728 39.728 41.975 -2.247 RESID 98 (L): H 7.536 7.536 7.590 -0.054 RESID 99 (L): N 118.859 118.859 118.000 0.859 RESID 99 (L): HA 3.672 3.672 3.919 -0.247 RESID 99 (L): C 177.458 177.458 178.816 -1.358 RESID 99 (L): CA 55.145 55.145 58.278 -3.133 RESID 99 (L): CB 38.857 38.857 40.992 -2.135 RESID 99 (L): H 8.179 8.179 8.412 -0.233 RESID 100 (D): N 118.703 118.703 118.520 0.183 RESID 100 (D): HA 4.221 4.221 4.299 -0.078 RESID 100 (D): C 176.472 176.472 178.284 -1.812 RESID 100 (D): CA 54.307 54.307 57.430 -3.123 RESID 100 (D): CB 37.358 37.358 40.516 -3.158 RESID 100 (D): H 7.867 7.867 8.210 -0.343 RESID 101 (Q): N 117.829 117.829 117.012 0.817 RESID 101 (Q): HA 4.200 4.200 4.222 -0.022 RESID 101 (Q): C 174.508 174.508 177.087 -2.579 RESID 101 (Q): CA 54.688 54.688 57.785 -3.097 RESID 101 (Q): CB 25.597 25.597 28.848 -3.251 RESID 101 (Q): H 7.597 7.597 7.811 -0.214 RESID 102 (M): N 118.406 118.406 114.655 3.751 RESID 102 (M): HA 3.864 3.864 4.922 -1.058 RESID 102 (M): C 172.820 172.820 176.602 -3.782 RESID 102 (M): CA 53.298 53.298 55.183 -1.885 RESID 102 (M): CB 31.207 31.207 33.191 -1.984 RESID 102 (M): H 7.434 7.434 7.629 -0.195 RESID 103 (K): N 115.889 115.889 121.245 -5.356 RESID 103 (K): HA 3.919 3.919 4.076 -0.157 RESID 103 (K): C 173.938 173.938 177.203 -3.265 RESID 103 (K): CA 56.437 56.437 58.881 -2.444 RESID 103 (K): CB 29.263 29.263 31.945 -2.682 RESID 103 (K): H 6.881 6.881 7.740 -0.859 RESID 104 (N): N 114.951 114.951 114.353 0.598 RESID 104 (N): HA 4.731 4.731 4.777 -0.046 RESID 104 (N): C 172.617 172.617 175.159 -2.542 RESID 104 (N): CA 50.266 50.266 53.029 -2.763 RESID 104 (N): CB 35.783 35.783 38.900 -3.117 RESID 104 (N): H 8.493 8.493 8.044 0.449 RESID 105 (Y): N 122.680 122.680 123.097 -0.417 RESID 105 (Y): HA 4.562 4.562 4.522 0.040 RESID 105 (Y): CA 55.433 55.433 58.725 -3.292 RESID 105 (Y): CB 35.832 35.832 39.986 -4.154 RESID 105 (Y): H 8.217 8.217 7.817 0.400 RESID 106 (R): N 128.872 128.872 121.641 7.231 RESID 106 (R): HA 4.265 4.265 4.226 0.039 RESID 106 (R): CA 52.982 52.982 55.357 -2.375 RESID 106 (R): CB 28.130 28.130 32.885 -4.755 RESID 106 (R): H 8.801 8.801 8.083 0.718 RESID 107 (G): CA 42.401 42.401 44.916 -2.515 RESID 108 (E): N 117.000 117.000 122.320 -5.320 RESID 108 (E): HA 4.626 4.626 4.515 0.111 RESID 108 (E): C 174.125 174.125 175.528 -1.403 RESID 108 (E): CA 53.788 53.788 56.496 -2.708 RESID 108 (E): CB 30.440 30.440 31.256 -0.816 RESID 108 (E): H 7.514 7.514 8.204 -0.690 RESID 109 (V): N 123.398 123.398 125.302 -1.904 RESID 109 (V): HA 5.337 5.337 5.111 0.226 RESID 109 (V): C 170.606 170.606 173.862 -3.256 RESID 109 (V): CA 57.280 57.280 61.016 -3.736 RESID 109 (V): CB 32.657 32.657 33.716 -1.059 RESID 109 (V): H 8.942 8.942 8.169 0.773 RESID 110 (A): N 127.905 127.905 130.097 -2.192 RESID 110 (A): HA 4.627 4.627 4.889 -0.262 RESID 110 (A): C 173.195 173.195 175.400 -2.205 RESID 110 (A): CA 47.346 47.346 49.467 -2.120 RESID 110 (A): CB 18.325 18.325 22.386 -4.061 RESID 110 (A): H 8.776 8.776 8.783 -0.007 RESID 111 (S): N 110.523 110.523 114.120 -3.597 RESID 111 (S): HA 5.562 5.562 5.468 0.094 RESID 111 (S): C 170.719 170.719 172.919 -2.200 RESID 111 (S): CA 51.314 51.314 56.744 -5.430 RESID 111 (S): CB 61.907 61.907 66.456 -4.549 RESID 111 (S): H 7.480 7.480 8.172 -0.692 RESID 112 (F): N 125.567 125.567 118.393 7.174 RESID 112 (F): HA 6.356 6.356 5.688 0.668 RESID 112 (F): C 169.536 169.536 173.603 -4.067 RESID 112 (F): CA 50.371 50.371 55.667 -5.296 RESID 112 (F): CB 39.788 39.788 41.999 -2.211 RESID 112 (F): H 7.848 7.848 8.213 -0.365 RESID 113 (F): N 115.065 115.065 115.937 -0.872 RESID 113 (F): HA 6.104 6.104 5.538 0.566 RESID 113 (F): C 173.006 173.006 175.192 -2.186 RESID 113 (F): CA 50.262 50.262 56.218 -5.956 RESID 113 (F): CB 38.749 38.749 43.899 -5.150 RESID 113 (F): H 7.361 7.361 8.189 -0.828 RESID 114 (T): N 108.014 108.014 113.751 -5.737 RESID 114 (T): HA 4.999 4.999 5.174 -0.175 RESID 114 (T): C 169.874 169.874 173.364 -3.490 RESID 114 (T): CA 56.500 56.500 61.188 -4.689 RESID 114 (T): CB 68.809 68.809 71.052 -2.243 RESID 114 (T): H 7.867 7.867 8.604 -0.737 RESID 115 (S): N 115.049 115.049 119.354 -4.305 RESID 115 (S): HA 5.613 5.613 4.712 0.901 RESID 115 (S): C 171.247 171.247 174.751 -3.504 RESID 115 (S): CA 54.830 54.830 56.890 -2.060 RESID 115 (S): CB 63.992 63.992 64.684 -0.692 RESID 115 (S): H 8.970 8.970 8.626 0.344 RESID 116 (A): N 122.671 122.671 125.099 -2.428 RESID 116 (A): HA 4.985 4.985 4.445 0.540 RESID 116 (A): C 176.180 176.180 177.609 -1.429 RESID 116 (A): CA 49.200 49.200 51.333 -2.132 RESID 116 (A): CB 15.995 15.995 17.613 -1.618 RESID 116 (A): H 8.963 8.963 8.826 0.137 RESID 117 (G): N 107.387 107.387 107.595 -0.208 RESID 117 (G): C 172.528 172.528 173.988 -1.460 RESID 117 (G): CA 43.732 43.732 45.695 -1.963 RESID 117 (G): H 9.340 9.340 8.162 1.178 RESID 118 (T): N 113.481 113.481 112.740 0.741 RESID 118 (T): HA 4.651 4.651 4.519 0.132 RESID 118 (T): C 172.067 172.067 174.389 -2.322 RESID 118 (T): CA 57.357 57.357 59.806 -2.449 RESID 118 (T): CB 69.475 69.475 70.954 -1.479 RESID 118 (T): H 9.373 9.373 7.453 1.920 RESID 119 (N): N 113.202 113.202 117.269 -4.067 RESID 119 (N): HA 4.618 4.618 4.135 0.483 RESID 119 (N): C 173.114 173.114 175.779 -2.665 RESID 119 (N): CA 51.684 51.684 54.199 -2.515 RESID 119 (N): CB 33.730 33.730 37.324 -3.594 RESID 119 (N): H 8.908 8.908 8.705 0.203 RESID 120 (H): N 117.315 117.315 115.881 1.434 RESID 120 (H): HA 3.786 3.786 3.132 0.654 RESID 120 (H): C 174.381 174.381 176.629 -2.248 RESID 120 (H): CA 54.516 54.516 58.091 -3.575 RESID 120 (H): CB 26.504 26.504 29.055 -2.551 RESID 120 (H): H 8.074 8.074 7.972 0.102 RESID 121 (K): N 118.678 118.678 119.850 -1.172 RESID 121 (K): HA 3.834 3.834 4.087 -0.253 RESID 121 (K): C 176.564 176.564 178.573 -2.009 RESID 121 (K): CA 57.295 57.295 58.677 -1.382 RESID 121 (K): CB 28.942 28.942 31.965 -3.023 RESID 121 (K): H 8.336 8.336 7.952 0.384 RESID 122 (A): N 122.146 122.146 121.090 1.056 RESID 122 (A): HA 3.695 3.695 4.332 -0.637 RESID 122 (A): C 175.163 175.163 179.253 -4.090 RESID 122 (A): CA 51.692 51.692 54.829 -3.137 RESID 122 (A): CB 15.718 15.718 18.658 -2.940 RESID 122 (A): H 7.584 7.584 8.217 -0.633 RESID 123 (Y): N 119.730 119.730 114.024 5.706 RESID 123 (Y): HA 3.153 3.153 4.369 -1.216 RESID 123 (Y): C 174.340 174.340 176.826 -2.486 RESID 123 (Y): CA 60.398 60.398 57.861 2.537 RESID 123 (Y): CB 34.663 34.663 36.977 -2.314 RESID 123 (Y): H 7.317 7.317 7.766 -0.449 RESID 124 (V): N 118.649 118.649 116.717 1.932 RESID 124 (V): HA 3.202 3.202 4.370 -1.168 RESID 124 (V): C 175.603 175.603 177.657 -2.054 RESID 124 (V): CA 64.680 64.680 63.320 1.360 RESID 124 (V): CB 29.289 29.289 32.914 -3.625 RESID 124 (V): H 7.799 7.799 7.382 0.417 RESID 125 (S): N 114.475 114.475 117.251 -2.776 RESID 125 (S): HA 4.032 4.032 4.146 -0.114 RESID 125 (S): C 174.849 174.849 176.491 -1.642 RESID 125 (S): CA 59.002 59.002 62.442 -3.440 RESID 125 (S): CB 59.613 59.613 63.212 -3.599 RESID 125 (S): H 7.766 7.766 7.844 -0.078 RESID 126 (H): N 119.326 119.326 120.560 -1.234 RESID 126 (H): HA 4.127 4.127 4.234 -0.107 RESID 126 (H): C 172.865 172.865 177.174 -4.309 RESID 126 (H): CA 55.706 55.706 60.434 -4.728 RESID 126 (H): CB 25.993 25.993 30.419 -4.426 RESID 126 (H): H 8.569 8.569 8.494 0.075 RESID 127 (F): N 121.044 121.044 118.310 2.734 RESID 127 (F): HA 3.174 3.174 4.444 -1.270 RESID 127 (F): C 173.378 173.378 176.409 -3.031 RESID 127 (F): CA 60.867 60.867 61.013 -0.145 RESID 127 (F): CB 36.054 36.054 39.271 -3.217 RESID 127 (F): H 9.139 9.139 8.233 0.906 RESID 128 (N): N 114.893 114.893 117.689 -2.796 RESID 128 (N): HA 4.040 4.040 4.187 -0.147 RESID 128 (N): C 175.230 175.230 177.141 -1.911 RESID 128 (N): CA 54.300 54.300 56.647 -2.347 RESID 128 (N): CB 36.171 36.171 38.814 -2.643 RESID 128 (N): H 7.774 7.774 7.974 -0.200 RESID 129 (E): N 119.804 119.804 119.623 0.181 RESID 129 (E): HA 4.040 4.040 3.679 0.361 RESID 129 (E): C 177.052 177.052 178.833 -1.781 RESID 129 (E): CA 56.730 56.730 58.947 -2.217 RESID 129 (E): CB 27.196 27.196 29.079 -1.883 RESID 129 (E): H 7.577 7.577 7.580 -0.003 RESID 130 (W): N 120.979 120.979 117.121 3.858 RESID 130 (W): HA 4.457 4.457 4.383 0.074 RESID 130 (W): C 174.329 174.329 174.622 -0.293 RESID 130 (W): CA 54.688 54.688 56.420 -1.732 RESID 130 (W): CB 26.991 26.991 28.272 -1.281 RESID 130 (W): H 8.225 8.225 7.678 0.547 RESID 131 (A): N 120.450 120.450 118.883 1.567 RESID 131 (A): HA 3.936 3.936 4.244 -0.308 RESID 131 (A): C 172.487 172.487 175.339 -2.852 RESID 131 (A): CA 48.434 48.434 51.897 -3.463 RESID 131 (A): CB 16.288 16.288 19.831 -3.543 RESID 131 (A): H 8.081 8.081 7.414 0.667 RESID 132 (D): N 117.813 117.813 120.848 -3.035 RESID 132 (D): HA 4.208 4.208 4.388 -0.180 RESID 132 (D): C 173.804 173.804 176.326 -2.522 RESID 132 (D): CA 54.181 54.181 55.949 -1.768 RESID 132 (D): CB 39.321 39.321 39.885 -0.564 RESID 132 (D): H 6.772 6.772 7.762 -0.990 RESID 133 (G): N 115.052 115.052 111.097 3.955 RESID 133 (G): C 172.078 172.078 173.976 -1.898 RESID 133 (G): CA 42.420 42.420 45.176 -2.756 RESID 133 (G): H 8.626 8.626 7.849 0.777 RESID 134 (L): N 120.063 120.063 123.881 -3.818 RESID 134 (L): HA 4.472 4.472 4.529 -0.057 RESID 134 (L): C 174.079 174.079 176.576 -2.497 RESID 134 (L): CA 50.964 50.964 54.247 -3.283 RESID 134 (L): CB 40.370 40.370 42.606 -2.236 RESID 134 (L): H 8.094 8.094 7.871 0.223 RESID 135 (N): N 119.292 119.292 120.700 -1.408 RESID 135 (N): HA 4.623 4.623 4.597 0.026 RESID 135 (N): C 170.527 170.527 174.601 -4.074 RESID 135 (N): CA 49.002 49.002 53.191 -4.189 RESID 135 (N): CB 33.560 33.560 38.386 -4.827 RESID 135 (N): H 8.513 8.513 8.477 0.036 RESID 136 (V): N 125.412 125.412 124.846 0.566 RESID 136 (V): HA 4.606 4.606 4.528 0.078 RESID 136 (V): C 175.420 175.420 176.798 -1.378 RESID 136 (V): CA 58.382 58.382 62.436 -4.054 RESID 136 (V): CB 29.247 29.247 32.755 -3.508 RESID 136 (V): H 7.648 7.648 8.228 -0.580 RESID 137 (I): N 121.881 121.881 121.661 0.220 RESID 137 (I): HA 4.433 4.433 4.611 -0.178 RESID 137 (I): C 173.906 173.906 175.138 -1.232 RESID 137 (I): CA 58.978 58.978 60.367 -1.389 RESID 137 (I): CB 36.196 36.196 38.820 -2.624 RESID 137 (I): H 9.139 9.139 8.861 0.278 RESID 138 (G): N 108.226 108.226 107.580 0.646 RESID 138 (G): CA 43.391 43.391 45.753 -2.362 RESID 138 (G): H 6.645 6.645 7.461 -0.816 RESID 139 (V): N 119.408 119.408 122.634 -3.226 RESID 139 (V): HA 5.357 5.357 4.838 0.519 RESID 139 (V): C 172.327 172.327 174.901 -2.574 RESID 139 (V): CA 58.267 58.267 60.248 -1.981 RESID 139 (V): CB 32.743 32.743 31.767 0.976 RESID 139 (V): H 8.092 8.092 8.802 -0.710 RESID 140 (A): N 127.415 127.415 128.301 -0.886 RESID 140 (A): HA 4.445 4.445 4.933 -0.488 RESID 140 (A): C 170.718 170.718 175.950 -5.232 RESID 140 (A): CA 48.900 48.900 51.009 -2.109 RESID 140 (A): CB 21.059 21.059 21.942 -0.883 RESID 140 (A): H 9.093 9.093 8.175 0.918 RESID 141 (R): N 119.287 119.287 117.697 1.590 RESID 141 (R): HA 2.487 2.487 5.166 -2.679 RESID 141 (R): C 173.375 173.375 176.065 -2.690 RESID 141 (R): CA 51.884 51.884 55.224 -3.340 RESID 141 (R): CB 28.684 28.684 32.856 -4.172 RESID 141 (R): H 7.620 7.620 8.688 -1.068 RESID 142 (D): N 125.999 125.999 120.268 5.731 RESID 142 (D): HA 3.724 3.724 4.408 -0.684 RESID 142 (D): C 169.292 169.292 176.113 -6.821 RESID 142 (D): CA 53.338 53.338 56.236 -2.898 RESID 142 (D): CB 36.677 36.677 40.483 -3.806 RESID 142 (D): H 9.482 9.482 9.143 0.339 RESID 143 (D): N 119.293 119.293 119.735 -0.442 RESID 143 (D): HA 4.306 4.306 4.514 -0.208 RESID 143 (D): C 175.686 175.686 176.677 -0.991 RESID 143 (D): CA 48.905 48.905 53.577 -4.672 RESID 143 (D): CB 36.312 36.312 39.842 -3.530 RESID 143 (D): H 8.108 8.108 8.621 -0.513 RESID 144 (S): N 115.303 115.303 115.533 -0.230 RESID 144 (S): HA 3.740 3.740 4.324 -0.584 RESID 144 (S): C 172.925 172.925 174.753 -1.828 RESID 144 (S): CA 59.213 59.213 59.748 -0.535 RESID 144 (S): CB 60.806 60.806 63.225 -2.419 RESID 144 (S): H 7.642 7.642 7.935 -0.293 RESID 145 (E): N 119.523 119.523 119.660 -0.137 RESID 145 (E): HA 4.306 4.306 4.184 0.122 RESID 145 (E): CA 52.039 52.039 55.406 -3.367 RESID 145 (E): CB 26.800 26.800 29.248 -2.448 RESID 145 (E): H 7.771 7.771 8.088 -0.317 RESID 146 (V): N 118.683 118.683 120.388 -1.705 RESID 146 (V): HA 2.941 2.941 3.518 -0.577 RESID 146 (V): C 174.591 174.591 177.305 -2.714 RESID 146 (V): CA 63.932 63.932 66.495 -2.563 RESID 146 (V): CB 29.047 29.047 31.482 -2.435 RESID 146 (V): H 6.352 6.352 7.148 -0.796 RESID 147 (D): N 119.312 119.312 117.820 1.492 RESID 147 (D): HA 4.055 4.055 4.345 -0.290 RESID 147 (D): C 174.783 174.783 176.980 -2.197 RESID 147 (D): CA 54.241 54.241 56.554 -2.313 RESID 147 (D): CB 37.233 37.233 40.586 -3.353 RESID 147 (D): H 8.370 8.370 8.700 -0.330 RESID 148 (K): N 119.342 119.342 116.631 2.711 RESID 148 (K): HA 3.937 3.937 4.476 -0.539 RESID 148 (K): C 176.384 176.384 177.255 -0.871 RESID 148 (K): CA 55.706 55.706 56.624 -0.918 RESID 148 (K): CB 29.511 29.511 32.617 -3.106 RESID 148 (K): H 7.040 7.040 7.482 -0.442 RESID 149 (W): N 118.258 118.258 119.079 -0.821 RESID 149 (W): HA 4.591 4.591 4.947 -0.356 RESID 149 (W): C 174.212 174.212 176.416 -2.204 RESID 149 (W): CA 53.745 53.745 54.663 -0.918 RESID 149 (W): CB 26.940 26.940 28.994 -2.054 RESID 149 (W): H 7.811 7.811 7.583 0.228 RESID 150 (S): N 109.618 109.618 113.493 -3.875 RESID 150 (S): HA 4.234 4.234 4.656 -0.422 RESID 150 (S): C 170.189 170.189 173.830 -3.641 RESID 150 (S): CA 56.695 56.695 57.816 -1.121 RESID 150 (S): CB 61.935 61.935 63.392 -1.456 RESID 150 (S): H 7.793 7.793 7.871 -0.078 N HA C CA CB H RESID 4 (K): 0.062 -0.291 0.519 -1.995 -2.649 0.461 RESID 5 (K): 7.204 -0.034 -0.326 -0.715 -5.958 1.584 RESID 6 (T): 9.482 0.305 -2.937 -1.519 -2.702 -0.167 RESID 7 (L): 3.629 -0.108 -3.902 -2.966 -4.283 -0.260 RESID 8 (I): 2.707 0.189 -3.799 -3.350 -1.752 0.759 RESID 9 (L): -2.014 0.951 -1.782 -4.306 3.142 0.727 RESID 10 (Y): -9.742 0.210 -5.290 -0.724 -2.942 -1.040 RESID 11 (Y): -0.017 0.147 -4.381 -1.114 -0.157 0.301 RESID 12 (S): -7.028 0.437 -3.900 -3.165 0.502 -0.580 RESID 13 (W): 6.007 0.795 -0.551 -2.571 -2.139 1.992 RESID 14 (S): 2.030 -0.252 -1.239 -4.961 -2.790 1.787 RESID 15 (G): 1.391 ----- ----- -0.592 ----- -0.821 RESID 16 (E): 9.519 -0.376 ----- -0.156 -4.073 3.186 RESID 17 (T): 5.909 -0.110 -3.702 -1.488 -4.784 2.881 RESID 18 (K): -1.512 -1.534 -4.040 -2.227 -2.597 -1.606 RESID 19 (K): 0.370 -0.291 ----- -0.628 -3.324 -0.463 RESID 20 (M): 1.154 -0.137 -1.507 -1.604 -6.144 -0.219 RESID 21 (A): 2.237 -0.705 -1.784 -0.740 -2.728 1.373 RESID 22 (E): -1.917 -0.146 -1.967 -2.976 -2.516 -0.012 RESID 23 (K): 2.894 -0.194 -1.480 -2.505 -2.644 -0.431 RESID 24 (I): 4.520 -0.333 -3.104 -1.007 -2.725 1.086 RESID 25 (N): -0.059 -0.130 -4.261 -4.081 -0.357 0.112 RESID 26 (S): -2.939 -0.123 -3.142 -3.163 -2.458 -0.528 RESID 27 (E): 1.473 -0.238 -2.087 -1.497 -3.445 -0.167 RESID 28 (I): 0.805 0.043 -3.428 -2.398 -4.277 0.010 RESID 29 (K): 8.720 -0.175 -2.904 -1.174 -3.294 -0.095 RESID 30 (D): -0.712 -0.108 -3.343 -0.968 -2.691 0.260 RESID 31 (S): -2.234 -0.068 -3.175 -2.195 -2.833 -0.157 RESID 32 (E): 2.919 0.156 -3.095 -2.936 -1.204 -0.307 RESID 33 (L): 5.070 0.500 -2.388 -2.315 -1.457 0.166 RESID 34 (K): 4.011 -0.229 -4.491 -1.358 -1.667 0.293 RESID 35 (E): 5.050 -1.409 -1.661 -2.940 -2.176 -0.290 RESID 36 (V): 3.764 -0.131 -3.082 -3.620 -3.803 0.057 RESID 37 (K): 6.256 0.368 -1.603 -1.964 -1.509 -0.157 RESID 38 (V): -3.789 0.104 -1.843 -2.821 -1.723 0.152 RESID 39 (S): 3.148 -0.461 -0.450 -1.315 -3.707 0.189 RESID 40 (E): 5.690 -0.131 -3.009 -1.768 -3.349 0.420 RESID 41 (G): -0.741 ----- -3.454 -3.106 ----- -0.049 RESID 42 (T): 3.303 -0.421 -2.961 -0.536 -3.550 -0.469 RESID 43 (F): -1.971 0.466 -3.633 -4.391 -4.095 0.150 RESID 44 (D): 1.727 -0.142 ----- -2.573 0.025 -0.642 RESID 45 (A): 2.829 -0.554 -0.859 -0.668 -2.458 -0.020 RESID 46 (D): -0.734 0.101 -1.025 -1.928 -2.140 1.929 RESID 47 (M): 11.501 -1.191 -2.778 0.451 -4.375 1.093 RESID 48 (Y): 2.931 -0.844 ----- 0.164 -4.182 -0.219 RESID 49 (K): 1.795 0.061 ----- -3.815 -3.225 0.341 RESID 50 (T): 8.313 -0.477 ----- 0.053 -2.517 -0.141 RESID 51 (S): -2.145 -0.222 ----- -2.804 -3.257 -0.329 RESID 52 (D): -2.181 -0.212 ----- -2.505 -3.262 -0.082 RESID 53 (I): 1.586 -0.156 -2.765 -2.475 -1.089 0.547 RESID 54 (A): 0.762 0.031 -1.389 -2.668 -2.768 0.672 RESID 55 (L): -1.918 -0.116 -1.792 -1.936 -3.711 0.570 RESID 56 (D): 0.716 0.209 -1.286 -2.680 -1.724 -0.646 RESID 57 (Q): 3.828 -0.097 -0.952 -1.904 -5.233 0.165 RESID 58 (I): 1.820 -0.594 -0.641 0.213 -3.172 0.601 RESID 59 (Q): -3.431 -0.100 -2.911 -3.170 -2.699 0.032 RESID 60 (G): 1.073 ----- -2.475 -2.334 ----- -0.738 RESID 61 (N): 1.166 -0.238 -3.646 -2.059 -4.002 -0.060 RESID 62 (K): -2.216 -0.252 -3.208 -3.878 -1.022 -0.514 RESID 63 (D): 0.290 0.016 -1.378 -1.613 -3.062 0.036 RESID 64 (F): 2.568 -0.882 ----- 1.798 -3.076 1.373 RESID 65 (P): ----- -0.253 -1.913 -2.684 -3.148 ----- RESID 66 (E): -1.597 -0.284 -2.476 -2.224 -3.937 -0.315 RESID 67 (I): -2.083 0.466 -3.379 -3.379 -1.564 0.218 RESID 68 (Q): -0.639 -0.009 -3.234 -2.455 -0.789 0.316 RESID 69 (L): 4.169 0.119 -4.599 -2.469 -0.284 0.704 RESID 70 (D): 2.464 -0.191 -3.283 -2.384 -2.544 -0.103 RESID 71 (N): -1.035 -0.301 -2.408 -1.396 -3.705 -0.074 RESID 72 (I): 0.930 -0.071 -2.512 -2.881 -2.259 -0.392 RESID 73 (D): -0.925 0.087 -2.373 -5.029 -3.814 -0.144 RESID 74 (Y): -1.456 -0.672 -3.351 1.205 -3.200 -1.081 RESID 75 (N): -9.507 0.173 -3.045 -3.099 -3.091 -0.401 RESID 76 (N): 1.773 -0.089 -3.930 -2.281 -2.429 -0.321 RESID 77 (Y): -1.731 -0.055 -3.292 -3.896 -1.968 0.674 RESID 78 (D): 1.764 -0.174 -2.884 -1.984 -2.730 0.307 RESID 79 (L): 4.796 0.040 -3.546 -2.988 -4.072 -0.205 RESID 80 (I): 3.472 0.151 -2.803 -2.661 -3.018 0.012 RESID 81 (L): -1.619 -0.028 -2.675 -4.339 -3.159 0.422 RESID 82 (I): -0.271 -0.062 -1.986 -3.141 -3.571 0.081 RESID 83 (G): 7.631 ----- ----- -2.108 ----- 1.462 RESID 84 (S): 2.581 0.430 ----- -5.013 0.142 0.230 RESID 85 (P): ----- 0.688 -0.726 -3.787 -2.108 ----- RESID 86 (V): -1.621 -0.354 -2.808 -1.353 -4.102 -0.659 RESID 87 (W): 5.197 -0.389 -3.025 -4.876 -4.087 1.236 RESID 88 (S): 5.786 0.330 -3.280 -4.745 -4.395 1.334 RESID 89 (G): 13.505 ----- ----- -2.544 ----- -2.097 RESID 90 (Y): 0.255 -0.460 ----- -1.060 -2.493 0.771 RESID 91 (P): ----- 0.317 -5.625 -3.261 -6.565 ----- RESID 92 (A): -1.406 0.259 0.036 -2.005 -1.852 -1.058 RESID 93 (T): 3.040 ----- ----- ----- -3.504 -1.006 RESID 94 (P): ----- -0.600 -3.287 -1.293 -2.478 ----- RESID 95 (I): -5.858 -0.675 -3.081 -2.858 -4.960 0.011 RESID 96 (K): 0.796 -0.891 -3.975 -2.397 -3.135 -0.505 RESID 97 (T): -0.767 -0.403 -2.831 -2.268 -3.191 -1.600 RESID 98 (L): -2.320 -0.402 -3.556 -2.512 -2.247 -0.054 RESID 99 (L): 0.859 -0.247 -1.358 -3.133 -2.135 -0.233 RESID 100 (D): 0.183 -0.078 -1.812 -3.123 -3.158 -0.343 RESID 101 (Q): 0.817 -0.022 -2.579 -3.097 -3.251 -0.214 RESID 102 (M): 3.751 -1.058 -3.782 -1.885 -1.984 -0.195 RESID 103 (K): -5.356 -0.157 -3.265 -2.444 -2.682 -0.859 RESID 104 (N): 0.598 -0.046 -2.542 -2.763 -3.117 0.449 RESID 105 (Y): -0.417 0.040 ----- -3.292 -4.154 0.400 RESID 106 (R): 7.231 0.039 ----- -2.375 -4.755 0.718 RESID 107 (G): ----- ----- ----- -2.515 ----- ----- RESID 108 (E): -5.320 0.111 -1.403 -2.708 -0.816 -0.690 RESID 109 (V): -1.904 0.226 -3.256 -3.736 -1.059 0.773 RESID 110 (A): -2.192 -0.262 -2.205 -2.120 -4.061 -0.007 RESID 111 (S): -3.597 0.094 -2.200 -5.430 -4.549 -0.692 RESID 112 (F): 7.174 0.668 -4.067 -5.296 -2.211 -0.365 RESID 113 (F): -0.872 0.566 -2.186 -5.956 -5.150 -0.828 RESID 114 (T): -5.737 -0.175 -3.490 -4.689 -2.243 -0.737 RESID 115 (S): -4.305 0.901 -3.504 -2.060 -0.692 0.344 RESID 116 (A): -2.428 0.540 -1.429 -2.132 -1.618 0.137 RESID 117 (G): -0.208 ----- -1.460 -1.963 ----- 1.178 RESID 118 (T): 0.741 0.132 -2.322 -2.449 -1.479 1.920 RESID 119 (N): -4.067 0.483 -2.665 -2.515 -3.594 0.203 RESID 120 (H): 1.434 0.654 -2.248 -3.575 -2.551 0.102 RESID 121 (K): -1.172 -0.253 -2.009 -1.382 -3.023 0.384 RESID 122 (A): 1.056 -0.637 -4.090 -3.137 -2.940 -0.633 RESID 123 (Y): 5.706 -1.216 -2.486 2.537 -2.314 -0.449 RESID 124 (V): 1.932 -1.168 -2.054 1.360 -3.625 0.417 RESID 125 (S): -2.776 -0.114 -1.642 -3.440 -3.599 -0.078 RESID 126 (H): -1.234 -0.107 -4.309 -4.728 -4.426 0.075 RESID 127 (F): 2.734 -1.270 -3.031 -0.145 -3.217 0.906 RESID 128 (N): -2.796 -0.147 -1.911 -2.347 -2.643 -0.200 RESID 129 (E): 0.181 0.361 -1.781 -2.217 -1.883 -0.003 RESID 130 (W): 3.858 0.074 -0.293 -1.732 -1.281 0.547 RESID 131 (A): 1.567 -0.308 -2.852 -3.463 -3.543 0.667 RESID 132 (D): -3.035 -0.180 -2.522 -1.768 -0.564 -0.990 RESID 133 (G): 3.955 ----- -1.898 -2.756 ----- 0.777 RESID 134 (L): -3.818 -0.057 -2.497 -3.283 -2.236 0.223 RESID 135 (N): -1.408 0.026 -4.074 -4.189 -4.827 0.036 RESID 136 (V): 0.566 0.078 -1.378 -4.054 -3.508 -0.580 RESID 137 (I): 0.220 -0.178 -1.232 -1.389 -2.624 0.278 RESID 138 (G): 0.646 ----- ----- -2.362 ----- -0.816 RESID 139 (V): -3.226 0.519 -2.574 -1.981 0.976 -0.710 RESID 140 (A): -0.886 -0.488 -5.232 -2.109 -0.883 0.918 RESID 141 (R): 1.590 -2.679 -2.690 -3.340 -4.172 -1.068 RESID 142 (D): 5.731 -0.684 -6.821 -2.898 -3.806 0.339 RESID 143 (D): -0.442 -0.208 -0.991 -4.672 -3.530 -0.513 RESID 144 (S): -0.230 -0.584 -1.828 -0.535 -2.419 -0.293 RESID 145 (E): -0.137 0.122 ----- -3.367 -2.448 -0.317 RESID 146 (V): -1.705 -0.577 -2.714 -2.563 -2.435 -0.796 RESID 147 (D): 1.492 -0.290 -2.197 -2.313 -3.353 -0.330 RESID 148 (K): 2.711 -0.539 -0.871 -0.918 -3.106 -0.442 RESID 149 (W): -0.821 -0.356 -2.204 -0.918 -2.054 0.228 RESID 150 (S): -3.875 -0.422 -3.641 -1.121 -1.456 -0.078 DATA CS_STAT_INFO N RMS: 3.839 ppm Count: 143 Average Difference: -0.859 +/- 3.755 ppm DATA CS_STAT_INFO HA RMS: 0.510 ppm Count: 138 Average Difference: 0.155 +/- 0.488 ppm DATA CS_STAT_INFO C RMS: 2.871 ppm Count: 127 Average Difference: 2.612 +/- 1.197 ppm DATA CS_STAT_INFO CA RMS: 2.758 ppm Count: 147 Average Difference: 2.374 +/- 1.409 ppm DATA CS_STAT_INFO CB RMS: 3.099 ppm Count: 139 Average Difference: 2.772 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.783 ppm Count: 143 Average Difference: -0.074 +/- 0.782 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.638 125.638 125.126 0.512 RESID 3 (A): HA 4.365 4.365 4.631 -0.266 RESID 3 (A): CA 49.298 49.298 51.959 -2.662 RESID 3 (A): CB 16.859 16.859 19.884 -3.025 RESID 3 (A): H 8.325 8.325 8.353 -0.028 RESID 4 (K): N 121.813 121.813 117.653 4.160 RESID 4 (K): HA 4.227 4.227 4.499 -0.272 RESID 4 (K): C 174.574 174.574 174.548 0.026 RESID 4 (K): CA 53.781 53.781 55.007 -1.226 RESID 4 (K): CB 31.490 31.490 32.124 -0.634 RESID 4 (K): H 8.486 8.486 7.723 0.763 RESID 5 (K): N 129.722 129.722 122.731 6.991 RESID 5 (K): HA 4.518 4.518 4.698 -0.180 RESID 5 (K): C 174.720 174.720 175.000 -0.280 RESID 5 (K): CA 54.722 54.722 54.856 -0.134 RESID 5 (K): CB 29.785 29.785 36.350 -6.566 RESID 5 (K): H 10.015 10.015 8.230 1.785 RESID 6 (T): N 126.254 126.254 116.926 9.328 RESID 6 (T): HA 5.654 5.654 5.470 0.184 RESID 6 (T): C 169.926 169.926 172.928 -3.002 RESID 6 (T): CA 60.598 60.598 62.069 -1.470 RESID 6 (T): CB 68.041 68.041 71.767 -3.726 RESID 6 (T): H 8.538 8.538 8.854 -0.316 RESID 7 (L): N 130.775 130.775 127.520 3.255 RESID 7 (L): HA 4.594 4.594 4.888 -0.294 RESID 7 (L): C 170.404 170.404 174.203 -3.799 RESID 7 (L): CA 49.933 49.933 52.707 -2.774 RESID 7 (L): CB 40.728 40.728 46.035 -5.307 RESID 7 (L): H 8.575 8.575 8.580 -0.005 RESID 8 (I): N 127.242 127.242 122.127 5.115 RESID 8 (I): HA 4.848 4.848 4.681 0.167 RESID 8 (I): C 170.936 170.936 174.348 -3.412 RESID 8 (I): CA 57.252 57.252 60.454 -3.202 RESID 8 (I): CB 36.935 36.935 40.339 -3.404 RESID 8 (I): H 9.217 9.217 8.039 1.178 RESID 9 (L): N 127.183 127.183 127.808 -0.625 RESID 9 (L): HA 5.694 5.694 4.633 1.061 RESID 9 (L): C 173.824 173.824 175.438 -1.614 RESID 9 (L): CA 49.839 49.839 53.779 -3.940 RESID 9 (L): CB 43.963 43.963 42.029 1.935 RESID 9 (L): H 9.248 9.248 8.853 0.395 RESID 10 (Y): N 113.330 113.330 120.436 -7.106 RESID 10 (Y): HA 5.514 5.514 5.295 0.219 RESID 10 (Y): C 167.898 167.898 173.672 -5.774 RESID 10 (Y): CA 52.875 52.875 53.514 -0.639 RESID 10 (Y): CB 38.436 38.436 40.472 -2.036 RESID 10 (Y): H 7.306 7.306 7.364 -0.058 RESID 11 (Y): N 121.297 121.297 122.448 -1.151 RESID 11 (Y): HA 4.762 4.762 5.484 -0.722 RESID 11 (Y): C 169.698 169.698 175.284 -5.586 RESID 11 (Y): CA 54.047 54.047 55.497 -1.450 RESID 11 (Y): CB 40.538 40.538 40.745 -0.207 RESID 11 (Y): H 7.891 7.891 8.618 -0.727 RESID 12 (S): N 117.763 117.763 122.536 -4.773 RESID 12 (S): HA 4.679 4.679 4.228 0.451 RESID 12 (S): C 170.075 170.075 173.569 -3.494 RESID 12 (S): CA 53.619 53.619 57.229 -3.610 RESID 12 (S): CB 62.847 62.847 63.511 -0.664 RESID 12 (S): H 7.557 7.557 8.290 -0.733 RESID 13 (W): N 135.232 135.232 129.877 5.355 RESID 13 (W): HA 4.636 4.636 3.958 0.678 RESID 13 (W): C 175.708 175.708 175.668 0.040 RESID 13 (W): CA 58.116 58.116 59.515 -1.399 RESID 13 (W): CB 27.635 27.635 29.320 -1.685 RESID 13 (W): H 9.755 9.755 7.968 1.787 RESID 14 (S): N 113.789 113.789 110.776 3.013 RESID 14 (S): HA 4.223 4.223 4.439 -0.216 RESID 14 (S): C 172.747 172.747 173.691 -0.944 RESID 14 (S): CA 53.828 53.828 58.356 -4.528 RESID 14 (S): CB 60.037 60.037 64.183 -4.146 RESID 14 (S): H 10.026 10.026 8.352 1.674 RESID 15 (G): N 110.489 110.489 108.315 2.174 RESID 15 (G): CA 44.659 44.659 45.556 -0.897 RESID 15 (G): H 7.391 7.391 8.071 -0.680 RESID 16 (E): N 129.005 129.005 119.356 9.649 RESID 16 (E): HA 4.063 4.063 4.552 -0.489 RESID 16 (E): CA 56.761 56.761 56.810 -0.049 RESID 16 (E): CB 26.412 26.412 30.159 -3.747 RESID 16 (E): H 11.550 11.550 8.235 3.315 RESID 17 (T): N 123.016 123.016 117.027 5.989 RESID 17 (T): HA 4.035 4.035 4.021 0.014 RESID 17 (T): C 173.360 173.360 176.326 -2.966 RESID 17 (T): CA 64.303 64.303 65.563 -1.260 RESID 17 (T): CB 63.999 63.999 68.059 -4.060 RESID 17 (T): H 11.293 11.293 8.273 3.020 RESID 18 (K): N 120.156 120.156 121.694 -1.538 RESID 18 (K): HA 2.856 2.856 3.735 -0.879 RESID 18 (K): C 173.901 173.901 178.046 -4.145 RESID 18 (K): CA 56.834 56.834 59.190 -2.356 RESID 18 (K): CB 29.481 29.481 32.085 -2.604 RESID 18 (K): H 6.940 6.940 8.254 -1.314 RESID 19 (K): N 117.237 117.237 118.142 -0.905 RESID 19 (K): HA 3.923 3.923 3.910 0.013 RESID 19 (K): CA 56.324 56.324 59.353 -3.029 RESID 19 (K): CB 29.361 29.361 32.189 -2.828 RESID 19 (K): H 7.212 7.212 7.694 -0.482 RESID 20 (M): N 119.268 119.268 116.550 2.718 RESID 20 (M): HA 4.413 4.413 4.180 0.233 RESID 20 (M): C 173.625 173.625 177.139 -3.514 RESID 20 (M): CA 52.261 52.261 55.615 -3.354 RESID 20 (M): CB 26.680 26.680 31.848 -5.168 RESID 20 (M): H 7.600 7.600 7.779 -0.179 RESID 21 (A): N 123.669 123.669 122.759 0.910 RESID 21 (A): HA 3.482 3.482 4.055 -0.573 RESID 21 (A): C 176.628 176.628 179.245 -2.617 RESID 21 (A): CA 52.374 52.374 54.910 -2.536 RESID 21 (A): CB 16.495 16.495 17.985 -1.490 RESID 21 (A): H 8.738 8.738 7.666 1.072 RESID 22 (E): N 117.242 117.242 118.673 -1.431 RESID 22 (E): HA 3.673 3.673 3.856 -0.183 RESID 22 (E): C 176.698 176.698 179.070 -2.372 RESID 22 (E): CA 56.540 56.540 59.328 -2.788 RESID 22 (E): CB 26.434 26.434 29.407 -2.973 RESID 22 (E): H 7.959 7.959 7.710 0.249 RESID 23 (K): N 123.302 123.302 119.256 4.046 RESID 23 (K): HA 3.821 3.821 4.018 -0.197 RESID 23 (K): C 177.389 177.389 178.974 -1.585 RESID 23 (K): CA 56.922 56.922 59.361 -2.439 RESID 23 (K): CB 29.514 29.514 32.443 -2.929 RESID 23 (K): H 7.703 7.703 7.525 0.178 RESID 24 (I): N 122.208 122.208 118.334 3.874 RESID 24 (I): HA 3.283 3.283 3.694 -0.411 RESID 24 (I): C 174.934 174.934 177.227 -2.293 RESID 24 (I): CA 63.292 63.292 64.519 -1.227 RESID 24 (I): CB 34.738 34.738 37.591 -2.853 RESID 24 (I): H 8.535 8.535 7.362 1.173 RESID 25 (N): N 118.640 118.640 116.962 1.678 RESID 25 (N): HA 4.227 4.227 4.429 -0.202 RESID 25 (N): C 173.530 173.530 176.146 -2.616 RESID 25 (N): CA 52.211 52.211 55.910 -3.699 RESID 25 (N): CB 38.104 38.104 38.780 -0.676 RESID 25 (N): H 8.317 8.317 8.327 -0.010 RESID 26 (S): N 111.990 111.990 114.840 -2.850 RESID 26 (S): HA 4.153 4.153 4.377 -0.224 RESID 26 (S): C 172.110 172.110 175.456 -3.346 RESID 26 (S): CA 57.905 57.905 60.342 -2.437 RESID 26 (S): CB 60.655 60.655 63.916 -3.261 RESID 26 (S): H 7.369 7.369 7.626 -0.257 RESID 27 (E): N 120.201 120.201 119.556 0.645 RESID 27 (E): HA 4.101 4.101 4.227 -0.126 RESID 27 (E): C 173.673 173.673 177.691 -4.018 RESID 27 (E): CA 54.235 54.235 57.233 -2.998 RESID 27 (E): CB 26.601 26.601 29.910 -3.309 RESID 27 (E): H 7.451 7.451 7.667 -0.216 RESID 28 (I): N 118.762 118.762 120.486 -1.724 RESID 28 (I): HA 4.199 4.199 3.904 0.295 RESID 28 (I): C 172.487 172.487 176.784 -4.297 RESID 28 (I): CA 57.732 57.732 61.900 -4.168 RESID 28 (I): CB 35.738 35.738 38.740 -3.002 RESID 28 (I): H 7.255 7.255 7.885 -0.630 RESID 29 (K): N 130.563 130.563 122.581 7.982 RESID 29 (K): HA 4.002 4.002 4.187 -0.185 RESID 29 (K): C 174.386 174.386 177.349 -2.963 RESID 29 (K): CA 55.535 55.535 56.756 -1.221 RESID 29 (K): CB 29.586 29.586 32.838 -3.252 RESID 29 (K): H 8.564 8.564 8.250 0.314 RESID 30 (D): N 119.357 119.357 120.297 -0.940 RESID 30 (D): HA 4.402 4.402 4.581 -0.179 RESID 30 (D): C 172.570 172.570 175.862 -3.292 RESID 30 (D): CA 53.436 53.436 55.008 -1.571 RESID 30 (D): CB 36.744 36.744 39.218 -2.474 RESID 30 (D): H 8.920 8.920 8.725 0.195 RESID 31 (S): N 114.019 114.019 115.199 -1.180 RESID 31 (S): HA 4.782 4.782 4.550 0.232 RESID 31 (S): C 171.150 171.150 174.014 -2.864 RESID 31 (S): CA 55.551 55.551 58.426 -2.876 RESID 31 (S): CB 62.259 62.259 65.207 -2.948 RESID 31 (S): H 8.006 8.006 8.073 -0.067 RESID 32 (E): N 121.455 121.455 120.610 0.845 RESID 32 (E): HA 4.740 4.740 4.554 0.186 RESID 32 (E): C 171.185 171.185 174.795 -3.610 RESID 32 (E): CA 52.081 52.081 55.885 -3.804 RESID 32 (E): CB 30.827 30.827 32.199 -1.372 RESID 32 (E): H 8.145 8.145 8.745 -0.600 RESID 33 (L): N 126.176 126.176 122.156 4.020 RESID 33 (L): HA 5.306 5.306 4.472 0.834 RESID 33 (L): C 173.365 173.365 175.666 -2.301 RESID 33 (L): CA 51.440 51.440 54.600 -3.160 RESID 33 (L): CB 43.635 43.635 42.670 0.965 RESID 33 (L): H 8.589 8.589 8.471 0.118 RESID 34 (K): N 127.200 127.200 125.194 2.006 RESID 34 (K): HA 4.596 4.596 4.698 -0.102 RESID 34 (K): C 169.622 169.622 174.380 -4.758 RESID 34 (K): CA 52.329 52.329 54.396 -2.067 RESID 34 (K): CB 34.200 34.200 36.255 -2.055 RESID 34 (K): H 9.380 9.380 8.766 0.614 RESID 35 (E): N 122.324 122.324 119.044 3.280 RESID 35 (E): HA 3.333 3.333 5.245 -1.912 RESID 35 (E): C 172.734 172.734 175.173 -2.439 RESID 35 (E): CA 52.612 52.612 54.667 -2.055 RESID 35 (E): CB 29.319 29.319 32.933 -3.614 RESID 35 (E): H 8.094 8.094 8.307 -0.213 RESID 36 (V): N 126.781 126.781 118.746 8.035 RESID 36 (V): HA 3.839 3.839 4.610 -0.771 RESID 36 (V): C 171.482 171.482 174.679 -3.197 RESID 36 (V): CA 59.405 59.405 60.544 -1.139 RESID 36 (V): CB 29.348 29.348 35.691 -6.343 RESID 36 (V): H 8.660 8.660 8.884 -0.224 RESID 37 (K): N 126.065 126.065 121.137 4.928 RESID 37 (K): HA 4.965 4.965 5.133 -0.168 RESID 37 (K): C 173.187 173.187 174.466 -1.279 RESID 37 (K): CA 52.280 52.280 54.941 -2.661 RESID 37 (K): CB 32.921 32.921 35.929 -3.008 RESID 37 (K): H 7.809 7.809 7.966 -0.157 RESID 38 (V): N 111.020 111.020 115.336 -4.316 RESID 38 (V): HA 4.824 4.824 4.921 -0.097 RESID 38 (V): C 173.604 173.604 175.319 -1.715 RESID 38 (V): CA 56.383 56.383 59.043 -2.660 RESID 38 (V): CB 32.376 32.376 34.324 -1.948 RESID 38 (V): H 8.305 8.305 8.303 0.002 RESID 39 (S): N 117.887 117.887 115.867 2.020 RESID 39 (S): HA 4.183 4.183 4.552 -0.369 RESID 39 (S): C 173.538 173.538 173.605 -0.067 RESID 39 (S): CA 56.279 56.279 58.499 -2.220 RESID 39 (S): CB 60.537 60.537 63.914 -3.377 RESID 39 (S): H 8.847 8.847 8.613 0.234 RESID 40 (E): N 126.316 126.316 122.112 4.204 RESID 40 (E): HA 4.154 4.154 4.402 -0.248 RESID 40 (E): C 174.586 174.586 176.939 -2.353 RESID 40 (E): CA 55.812 55.812 56.190 -0.378 RESID 40 (E): CB 26.720 26.720 29.910 -3.190 RESID 40 (E): H 9.049 9.049 8.690 0.359 RESID 41 (G): N 112.494 112.494 113.913 -1.419 RESID 41 (G): C 171.994 171.994 175.433 -3.439 RESID 41 (G): CA 42.462 42.462 45.384 -2.922 RESID 41 (G): H 8.780 8.780 8.897 -0.117 RESID 42 (T): N 118.631 118.631 115.583 3.048 RESID 42 (T): HA 3.582 3.582 3.748 -0.166 RESID 42 (T): C 171.225 171.225 174.028 -2.803 RESID 42 (T): CA 64.104 64.104 64.996 -0.892 RESID 42 (T): CB 65.914 65.914 68.951 -3.037 RESID 42 (T): H 7.737 7.737 8.070 -0.333 RESID 43 (F): N 116.279 116.279 117.388 -1.109 RESID 43 (F): HA 5.020 5.020 4.632 0.388 RESID 43 (F): C 170.141 170.141 174.025 -3.884 RESID 43 (F): CA 52.472 52.472 56.279 -3.807 RESID 43 (F): CB 37.385 37.385 41.501 -4.115 RESID 43 (F): H 8.114 8.114 7.683 0.431 RESID 44 (D): N 121.513 121.513 119.981 1.532 RESID 44 (D): HA 4.851 4.851 4.944 -0.093 RESID 44 (D): CA 50.212 50.212 52.678 -2.466 RESID 44 (D): CB 44.385 44.385 43.928 0.457 RESID 44 (D): H 7.774 7.774 8.448 -0.674 RESID 45 (A): N 125.663 125.663 122.805 2.858 RESID 45 (A): HA 4.211 4.211 4.726 -0.515 RESID 45 (A): C 175.139 175.139 176.374 -1.235 RESID 45 (A): CA 51.436 51.436 51.661 -0.225 RESID 45 (A): CB 16.232 16.232 18.621 -2.389 RESID 45 (A): H 8.324 8.324 8.590 -0.266 RESID 46 (D): N 119.288 119.288 120.878 -1.590 RESID 46 (D): HA 4.825 4.825 4.616 0.209 RESID 46 (D): C 175.013 175.013 176.425 -1.412 RESID 46 (D): CA 51.161 51.161 53.174 -2.013 RESID 46 (D): CB 41.233 41.233 43.200 -1.967 RESID 46 (D): H 9.618 9.618 7.882 1.736 RESID 47 (M): N 127.347 127.347 114.283 13.064 RESID 47 (M): HA 3.456 3.456 4.703 -1.247 RESID 47 (M): C 173.605 173.605 174.891 -1.286 RESID 47 (M): CA 56.699 56.699 55.825 0.874 RESID 47 (M): CB 29.930 29.930 35.441 -5.511 RESID 47 (M): H 9.178 9.178 7.786 1.392 RESID 48 (Y): N 121.040 121.040 115.659 5.381 RESID 48 (Y): HA 3.872 3.872 4.882 -1.010 RESID 48 (Y): CA 58.712 58.712 57.694 1.018 RESID 48 (Y): CB 33.638 33.638 38.431 -4.793 RESID 48 (Y): H 7.881 7.881 8.061 -0.180 RESID 49 (K): N 121.754 121.754 120.816 0.938 RESID 49 (K): HA 4.105 4.105 4.135 -0.030 RESID 49 (K): CA 56.385 56.385 59.983 -3.598 RESID 49 (K): CB 29.164 29.164 32.337 -3.173 RESID 49 (K): H 8.365 8.365 8.541 -0.176 RESID 50 (T): N 117.557 117.557 108.751 8.806 RESID 50 (T): HA 3.586 3.586 4.264 -0.678 RESID 50 (T): CA 65.634 65.634 64.754 0.880 RESID 50 (T): CB 65.904 65.904 68.081 -2.177 RESID 50 (T): H 8.007 8.007 8.193 -0.186 RESID 51 (S): N 115.110 115.110 117.947 -2.837 RESID 51 (S): HA 3.974 3.974 4.280 -0.306 RESID 51 (S): CA 59.042 59.042 61.994 -2.952 RESID 51 (S): CB 59.835 59.835 63.472 -3.637 RESID 51 (S): H 7.606 7.606 7.803 -0.197 RESID 52 (D): N 119.713 119.713 122.618 -2.905 RESID 52 (D): HA 4.308 4.308 4.483 -0.175 RESID 52 (D): CA 54.526 54.526 57.419 -2.893 RESID 52 (D): CB 37.688 37.688 40.968 -3.280 RESID 52 (D): H 7.552 7.552 7.730 -0.178 RESID 53 (I): N 121.982 121.982 119.289 2.693 RESID 53 (I): HA 3.722 3.722 3.637 0.085 RESID 53 (I): C 175.325 175.325 177.890 -2.565 RESID 53 (I): CA 62.544 62.544 65.897 -3.353 RESID 53 (I): CB 36.699 36.699 37.957 -1.258 RESID 53 (I): H 7.815 7.815 8.279 -0.464 RESID 54 (A): N 121.552 121.552 121.144 0.408 RESID 54 (A): HA 4.317 4.317 4.194 0.123 RESID 54 (A): C 177.475 177.475 179.733 -2.258 RESID 54 (A): CA 52.022 52.022 54.911 -2.889 RESID 54 (A): CB 15.984 15.984 18.564 -2.580 RESID 54 (A): H 8.332 8.332 7.667 0.665 RESID 55 (L): N 117.176 117.176 120.242 -3.066 RESID 55 (L): HA 3.934 3.934 3.963 -0.029 RESID 55 (L): C 176.532 176.532 178.261 -1.729 RESID 55 (L): CA 55.331 55.331 57.952 -2.621 RESID 55 (L): CB 38.428 38.428 41.160 -2.732 RESID 55 (L): H 8.195 8.195 8.089 0.106 RESID 56 (D): N 120.056 120.056 119.782 0.274 RESID 56 (D): HA 4.467 4.467 4.280 0.187 RESID 56 (D): C 176.585 176.585 178.618 -2.033 RESID 56 (D): CA 54.550 54.550 57.467 -2.917 RESID 56 (D): CB 38.305 38.305 41.024 -2.719 RESID 56 (D): H 7.806 7.806 8.558 -0.752 RESID 57 (Q): N 120.020 120.020 117.628 2.392 RESID 57 (Q): HA 4.123 4.123 4.138 -0.015 RESID 57 (Q): C 175.689 175.689 178.158 -2.469 RESID 57 (Q): CA 54.405 54.405 57.737 -3.332 RESID 57 (Q): CB 23.769 23.769 28.938 -5.169 RESID 57 (Q): H 7.661 7.661 7.840 -0.179 RESID 58 (I): N 120.644 120.644 119.793 0.851 RESID 58 (I): HA 3.576 3.576 3.826 -0.250 RESID 58 (I): C 176.237 176.237 177.402 -1.165 RESID 58 (I): CA 62.506 62.506 63.975 -1.470 RESID 58 (I): CB 36.029 36.029 38.446 -2.417 RESID 58 (I): H 8.228 8.228 7.854 0.374 RESID 59 (Q): N 115.498 115.498 117.033 -1.535 RESID 59 (Q): HA 4.142 4.142 4.119 0.023 RESID 59 (Q): C 173.781 173.781 177.342 -3.561 RESID 59 (Q): CA 53.982 53.982 57.422 -3.439 RESID 59 (Q): CB 26.611 26.611 29.393 -2.782 RESID 59 (Q): H 8.331 8.331 8.107 0.224 RESID 60 (G): N 106.623 106.623 105.852 0.771 RESID 60 (G): C 172.068 172.068 175.445 -3.377 RESID 60 (G): CA 42.873 42.873 45.539 -2.666 RESID 60 (G): H 7.611 7.611 8.060 -0.449 RESID 61 (N): N 117.691 117.691 118.113 -0.422 RESID 61 (N): HA 4.544 4.544 4.534 0.010 RESID 61 (N): C 171.946 171.946 175.771 -3.825 RESID 61 (N): CA 51.569 51.569 54.802 -3.233 RESID 61 (N): CB 36.360 36.360 38.749 -2.389 RESID 61 (N): H 8.151 8.151 8.278 -0.127 RESID 62 (K): N 118.289 118.289 117.993 0.296 RESID 62 (K): HA 4.328 4.328 4.608 -0.280 RESID 62 (K): C 171.773 171.773 174.708 -2.935 RESID 62 (K): CA 51.296 51.296 54.462 -3.166 RESID 62 (K): CB 34.683 34.683 35.344 -0.661 RESID 62 (K): H 7.242 7.242 7.596 -0.354 RESID 63 (D): N 119.888 119.888 118.918 0.970 RESID 63 (D): HA 4.416 4.416 4.452 -0.036 RESID 63 (D): C 174.476 174.476 175.137 -0.661 RESID 63 (D): CA 51.461 51.461 53.907 -2.446 RESID 63 (D): CB 38.515 38.515 41.572 -3.057 RESID 63 (D): H 8.230 8.230 8.340 -0.110 RESID 64 (F): N 119.789 119.789 114.189 5.600 RESID 64 (F): HA 3.816 3.816 4.767 -0.951 RESID 64 (F): CA 56.250 56.250 54.370 1.880 RESID 64 (F): CB 35.034 35.034 38.944 -3.910 RESID 64 (F): H 8.428 8.428 7.557 0.871 RESID 65 (P): HA 4.313 4.313 4.436 -0.123 RESID 65 (P): C 173.975 173.975 175.559 -1.584 RESID 65 (P): CA 60.056 60.056 62.781 -2.725 RESID 65 (P): CB 29.520 29.520 32.687 -3.167 RESID 66 (E): N 121.326 121.326 117.972 3.354 RESID 66 (E): HA 4.233 4.233 4.662 -0.429 RESID 66 (E): C 173.978 173.978 176.276 -2.298 RESID 66 (E): CA 53.531 53.531 54.487 -0.957 RESID 66 (E): CB 27.700 27.700 32.007 -4.307 RESID 66 (E): H 8.225 8.225 8.282 -0.057 RESID 67 (I): N 113.897 113.897 114.592 -0.695 RESID 67 (I): HA 5.169 5.169 4.873 0.296 RESID 67 (I): C 172.791 172.791 175.605 -2.814 RESID 67 (I): CA 56.275 56.275 59.271 -2.996 RESID 67 (I): CB 39.016 39.016 40.251 -1.235 RESID 67 (I): H 8.366 8.366 8.134 0.232 RESID 68 (Q): N 121.654 121.654 121.608 0.046 RESID 68 (Q): HA 4.519 4.519 4.666 -0.147 RESID 68 (Q): C 171.562 171.562 174.325 -2.763 RESID 68 (Q): CA 52.313 52.313 55.045 -2.732 RESID 68 (Q): CB 26.785 26.785 30.236 -3.451 RESID 68 (Q): H 8.763 8.763 8.364 0.399 RESID 69 (L): N 125.289 125.289 123.681 1.608 RESID 69 (L): HA 4.519 4.519 4.675 -0.156 RESID 69 (L): C 172.567 172.567 174.941 -2.374 RESID 69 (L): CA 51.797 51.797 55.075 -3.278 RESID 69 (L): CB 42.742 42.742 45.093 -2.351 RESID 69 (L): H 7.996 7.996 8.366 -0.370 RESID 70 (D): N 123.170 123.170 121.815 1.355 RESID 70 (D): HA 4.406 4.406 4.828 -0.422 RESID 70 (D): C 171.978 171.978 174.794 -2.816 RESID 70 (D): CA 51.682 51.682 54.085 -2.403 RESID 70 (D): CB 38.729 38.729 41.833 -3.104 RESID 70 (D): H 8.278 8.278 8.382 -0.104 RESID 71 (N): N 117.524 117.524 118.597 -1.073 RESID 71 (N): HA 4.327 4.327 4.695 -0.368 RESID 71 (N): C 171.825 171.825 174.793 -2.968 RESID 71 (N): CA 51.657 51.657 53.512 -1.855 RESID 71 (N): CB 35.230 35.230 39.421 -4.191 RESID 71 (N): H 8.372 8.372 8.388 -0.016 RESID 72 (I): N 124.515 124.515 122.508 2.007 RESID 72 (I): HA 3.929 3.929 4.096 -0.167 RESID 72 (I): C 171.607 171.607 174.069 -2.462 RESID 72 (I): CA 57.289 57.289 59.702 -2.413 RESID 72 (I): CB 38.760 38.760 41.524 -2.764 RESID 72 (I): H 7.653 7.653 7.835 -0.182 RESID 73 (D): N 125.182 125.182 125.179 0.003 RESID 73 (D): HA 4.628 4.628 4.612 0.016 RESID 73 (D): C 173.980 173.980 176.488 -2.508 RESID 73 (D): CA 49.214 49.214 53.873 -4.659 RESID 73 (D): CB 36.902 36.902 40.232 -3.330 RESID 73 (D): H 8.382 8.382 8.519 -0.137 RESID 74 (Y): N 123.092 123.092 124.252 -1.160 RESID 74 (Y): HA 3.865 3.865 4.613 -0.748 RESID 74 (Y): C 173.582 173.582 177.194 -3.612 RESID 74 (Y): CA 59.486 59.486 59.017 0.469 RESID 74 (Y): CB 34.808 34.808 37.836 -3.028 RESID 74 (Y): H 7.348 7.348 8.039 -0.691 RESID 75 (N): N 109.447 109.447 117.538 -8.091 RESID 75 (N): HA 4.925 4.925 4.712 0.213 RESID 75 (N): C 172.570 172.570 176.177 -3.607 RESID 75 (N): CA 52.618 52.618 55.176 -2.558 RESID 75 (N): CB 35.534 35.534 38.245 -2.711 RESID 75 (N): H 8.040 8.040 8.447 -0.407 RESID 76 (N): N 117.411 117.411 116.039 1.372 RESID 76 (N): HA 4.454 4.454 4.607 -0.153 RESID 76 (N): C 171.155 171.155 174.809 -3.654 RESID 76 (N): CA 50.934 50.934 54.313 -3.379 RESID 76 (N): CB 35.658 35.658 39.020 -3.362 RESID 76 (N): H 7.750 7.750 7.813 -0.063 RESID 77 (Y): N 116.878 116.878 119.355 -2.477 RESID 77 (Y): HA 4.354 4.354 4.642 -0.288 RESID 77 (Y): C 172.224 172.224 175.237 -3.013 RESID 77 (Y): CA 55.240 55.240 58.709 -3.469 RESID 77 (Y): CB 37.113 37.113 39.066 -1.952 RESID 77 (Y): H 7.789 7.789 7.492 0.297 RESID 78 (D): N 121.352 121.352 122.880 -1.528 RESID 78 (D): HA 4.797 4.797 4.519 0.278 RESID 78 (D): C 172.623 172.623 175.446 -2.823 RESID 78 (D): CA 53.190 53.190 56.821 -3.631 RESID 78 (D): CB 41.035 41.035 42.263 -1.228 RESID 78 (D): H 9.036 9.036 9.014 0.022 RESID 79 (L): N 123.073 123.073 116.731 6.342 RESID 79 (L): HA 5.108 5.108 5.510 -0.402 RESID 79 (L): C 170.730 170.730 174.420 -3.690 RESID 79 (L): CA 51.257 51.257 54.367 -3.110 RESID 79 (L): CB 42.284 42.284 46.293 -4.009 RESID 79 (L): H 7.877 7.877 7.724 0.153 RESID 80 (I): N 126.348 126.348 124.124 2.224 RESID 80 (I): HA 5.069 5.069 4.864 0.205 RESID 80 (I): C 171.584 171.584 174.333 -2.749 RESID 80 (I): CA 57.415 57.415 59.929 -2.514 RESID 80 (I): CB 37.998 37.998 40.408 -2.410 RESID 80 (I): H 8.704 8.704 8.451 0.253 RESID 81 (L): N 126.303 126.303 127.569 -1.266 RESID 81 (L): HA 5.123 5.123 4.961 0.162 RESID 81 (L): C 172.779 172.779 175.751 -2.972 RESID 81 (L): CA 49.509 49.509 53.997 -4.488 RESID 81 (L): CB 41.715 41.715 43.779 -2.064 RESID 81 (L): H 9.202 9.202 8.482 0.720 RESID 82 (I): N 120.931 120.931 120.003 0.928 RESID 82 (I): HA 4.847 4.847 4.748 0.099 RESID 82 (I): C 172.796 172.796 174.003 -1.207 RESID 82 (I): CA 56.881 56.881 59.573 -2.692 RESID 82 (I): CB 37.797 37.797 42.185 -4.388 RESID 82 (I): H 8.846 8.846 8.603 0.243 RESID 83 (G): N 120.905 120.905 111.372 9.533 RESID 83 (G): CA 40.557 40.557 42.728 -2.171 RESID 83 (G): H 9.558 9.558 7.929 1.629 RESID 84 (S): N 116.601 116.601 116.101 0.500 RESID 84 (S): HA 5.476 5.476 5.131 0.345 RESID 84 (S): CA 51.324 51.324 55.454 -4.130 RESID 84 (S): CB 64.271 64.271 65.688 -1.417 RESID 84 (S): H 7.533 7.533 7.220 0.313 RESID 85 (P): HA 5.163 5.163 4.363 0.800 RESID 85 (P): C 175.590 175.590 176.110 -0.520 RESID 85 (P): CA 58.883 58.883 62.548 -3.665 RESID 85 (P): CB 30.474 30.474 32.154 -1.680 RESID 86 (V): N 116.295 116.295 120.023 -3.728 RESID 86 (V): HA 3.821 3.821 4.260 -0.439 RESID 86 (V): C 172.692 172.692 176.232 -3.540 RESID 86 (V): CA 59.812 59.812 62.239 -2.427 RESID 86 (V): CB 30.083 30.083 31.340 -1.257 RESID 86 (V): H 7.246 7.246 7.647 -0.401 RESID 87 (W): N 131.042 131.042 129.078 1.964 RESID 87 (W): HA 4.311 4.311 4.513 -0.202 RESID 87 (W): C 173.323 173.323 177.670 -4.347 RESID 87 (W): CA 50.887 50.887 57.240 -6.353 RESID 87 (W): CB 27.310 27.310 30.895 -3.585 RESID 87 (W): H 9.555 9.555 8.094 1.461 RESID 88 (S): N 122.660 122.660 116.189 6.471 RESID 88 (S): HA 4.582 4.582 4.228 0.354 RESID 88 (S): C 172.096 172.096 174.644 -2.548 RESID 88 (S): CA 55.391 55.391 60.155 -4.764 RESID 88 (S): CB 57.813 57.813 62.461 -4.648 RESID 88 (S): H 10.257 10.257 9.053 1.204 RESID 89 (G): N 128.381 128.381 106.625 21.756 RESID 89 (G): CA 42.629 42.629 45.178 -2.549 RESID 89 (G): H 6.372 6.372 7.962 -1.590 RESID 90 (Y): N 120.345 120.345 117.865 2.480 RESID 90 (Y): HA 4.189 4.189 4.488 -0.299 RESID 90 (Y): CA 53.549 53.549 53.229 0.320 RESID 90 (Y): CB 37.195 37.195 38.909 -1.714 RESID 90 (Y): H 8.113 8.113 7.444 0.669 RESID 91 (P): HA 4.834 4.834 4.559 0.275 RESID 91 (P): C 170.911 170.911 176.962 -6.051 RESID 91 (P): CA 58.835 58.835 62.478 -3.643 RESID 91 (P): CB 26.070 26.070 32.077 -6.007 RESID 92 (A): N 120.629 120.629 125.730 -5.101 RESID 92 (A): HA 3.619 3.619 3.393 0.226 RESID 92 (A): C 176.782 176.782 176.711 0.071 RESID 92 (A): CA 49.417 49.417 50.757 -1.340 RESID 92 (A): CB 15.516 15.516 17.388 -1.872 RESID 92 (A): H 7.554 7.554 8.770 -1.216 RESID 93 (T): N 112.558 112.558 110.172 2.386 RESID 93 (T): CB 64.173 64.173 67.361 -3.188 RESID 93 (T): H 6.730 6.730 7.588 -0.858 RESID 94 (P): HA 3.859 3.859 4.465 -0.606 RESID 94 (P): C 173.309 173.309 176.796 -3.487 RESID 94 (P): CA 63.063 63.063 64.494 -1.431 RESID 94 (P): CB 29.279 29.279 32.237 -2.958 RESID 95 (I): N 111.014 111.014 116.952 -5.938 RESID 95 (I): HA 3.605 3.605 4.395 -0.790 RESID 95 (I): C 174.302 174.302 177.094 -2.792 RESID 95 (I): CA 57.181 57.181 59.538 -2.357 RESID 95 (I): CB 31.783 31.783 36.960 -5.177 RESID 95 (I): H 7.995 7.995 8.007 -0.012 RESID 96 (K): N 123.208 123.208 121.991 1.217 RESID 96 (K): HA 3.092 3.092 3.973 -0.881 RESID 96 (K): C 174.451 174.451 178.364 -3.913 RESID 96 (K): CA 57.041 57.041 59.692 -2.651 RESID 96 (K): CB 28.747 28.747 31.744 -2.997 RESID 96 (K): H 6.928 6.928 7.333 -0.405 RESID 97 (T): N 113.320 113.320 113.667 -0.347 RESID 97 (T): HA 3.436 3.436 4.279 -0.843 RESID 97 (T): C 173.221 173.221 176.248 -3.027 RESID 97 (T): CA 62.710 62.710 65.577 -2.867 RESID 97 (T): CB 65.562 65.562 68.615 -3.054 RESID 97 (T): H 6.325 6.325 8.106 -1.781 RESID 98 (L): N 120.963 120.963 123.194 -2.231 RESID 98 (L): HA 3.625 3.625 4.112 -0.487 RESID 98 (L): C 174.713 174.713 178.414 -3.701 RESID 98 (L): CA 55.514 55.514 57.748 -2.234 RESID 98 (L): CB 39.728 39.728 41.788 -2.060 RESID 98 (L): H 7.536 7.536 7.653 -0.117 RESID 99 (L): N 118.859 118.859 118.656 0.203 RESID 99 (L): HA 3.672 3.672 3.875 -0.203 RESID 99 (L): C 177.458 177.458 178.779 -1.321 RESID 99 (L): CA 55.145 55.145 58.589 -3.444 RESID 99 (L): CB 38.857 38.857 40.918 -2.061 RESID 99 (L): H 8.179 8.179 8.499 -0.320 RESID 100 (D): N 118.703 118.703 118.104 0.599 RESID 100 (D): HA 4.221 4.221 4.422 -0.201 RESID 100 (D): C 176.472 176.472 178.327 -1.855 RESID 100 (D): CA 54.307 54.307 57.127 -2.821 RESID 100 (D): CB 37.358 37.358 40.431 -3.073 RESID 100 (D): H 7.867 7.867 8.116 -0.249 RESID 101 (Q): N 117.829 117.829 116.684 1.145 RESID 101 (Q): HA 4.200 4.200 4.277 -0.077 RESID 101 (Q): C 174.508 174.508 176.895 -2.387 RESID 101 (Q): CA 54.688 54.688 56.818 -2.130 RESID 101 (Q): CB 25.597 25.597 28.595 -2.998 RESID 101 (Q): H 7.597 7.597 7.887 -0.290 RESID 102 (M): N 118.406 118.406 114.109 4.297 RESID 102 (M): HA 3.864 3.864 5.204 -1.340 RESID 102 (M): C 172.820 172.820 176.703 -3.883 RESID 102 (M): CA 53.298 53.298 54.470 -1.172 RESID 102 (M): CB 31.207 31.207 33.982 -2.775 RESID 102 (M): H 7.434 7.434 7.655 -0.221 RESID 103 (K): N 115.889 115.889 121.941 -6.052 RESID 103 (K): HA 3.919 3.919 4.168 -0.249 RESID 103 (K): C 173.938 173.938 177.346 -3.408 RESID 103 (K): CA 56.437 56.437 58.353 -1.916 RESID 103 (K): CB 29.263 29.263 31.926 -2.663 RESID 103 (K): H 6.881 6.881 7.851 -0.970 RESID 104 (N): N 114.951 114.951 114.515 0.436 RESID 104 (N): HA 4.731 4.731 4.658 0.073 RESID 104 (N): C 172.617 172.617 174.965 -2.348 RESID 104 (N): CA 50.266 50.266 53.004 -2.738 RESID 104 (N): CB 35.783 35.783 38.222 -2.439 RESID 104 (N): H 8.493 8.493 8.235 0.258 RESID 105 (Y): N 122.680 122.680 122.928 -0.248 RESID 105 (Y): HA 4.562 4.562 4.412 0.150 RESID 105 (Y): CA 55.433 55.433 59.700 -4.267 RESID 105 (Y): CB 35.832 35.832 39.203 -3.371 RESID 105 (Y): H 8.217 8.217 7.793 0.424 RESID 106 (R): N 128.872 128.872 123.772 5.100 RESID 106 (R): HA 4.265 4.265 4.433 -0.168 RESID 106 (R): CA 52.982 52.982 55.478 -2.496 RESID 106 (R): CB 28.130 28.130 31.047 -2.917 RESID 106 (R): H 8.801 8.801 8.265 0.536 RESID 107 (G): CA 42.401 42.401 43.321 -0.920 RESID 108 (E): N 117.000 117.000 118.614 -1.614 RESID 108 (E): HA 4.626 4.626 5.233 -0.607 RESID 108 (E): C 174.125 174.125 176.481 -2.356 RESID 108 (E): CA 53.788 53.788 54.926 -1.138 RESID 108 (E): CB 30.440 30.440 32.459 -2.019 RESID 108 (E): H 7.514 7.514 8.448 -0.934 RESID 109 (V): N 123.398 123.398 120.349 3.049 RESID 109 (V): HA 5.337 5.337 5.102 0.235 RESID 109 (V): C 170.606 170.606 173.693 -3.087 RESID 109 (V): CA 57.280 57.280 60.638 -3.358 RESID 109 (V): CB 32.657 32.657 36.406 -3.749 RESID 109 (V): H 8.942 8.942 8.374 0.568 RESID 110 (A): N 127.905 127.905 126.432 1.473 RESID 110 (A): HA 4.627 4.627 5.153 -0.526 RESID 110 (A): C 173.195 173.195 174.607 -1.412 RESID 110 (A): CA 47.346 47.346 50.156 -2.810 RESID 110 (A): CB 18.325 18.325 22.299 -3.974 RESID 110 (A): H 8.776 8.776 8.377 0.399 RESID 111 (S): N 110.523 110.523 117.001 -6.478 RESID 111 (S): HA 5.562 5.562 4.981 0.581 RESID 111 (S): C 170.719 170.719 173.253 -2.534 RESID 111 (S): CA 51.314 51.314 55.492 -4.178 RESID 111 (S): CB 61.907 61.907 63.290 -1.383 RESID 111 (S): H 7.480 7.480 8.212 -0.732 RESID 112 (F): N 125.567 125.567 124.410 1.157 RESID 112 (F): HA 6.356 6.356 4.940 1.416 RESID 112 (F): C 169.536 169.536 173.281 -3.745 RESID 112 (F): CA 50.371 50.371 56.148 -5.777 RESID 112 (F): CB 39.788 39.788 40.088 -0.300 RESID 112 (F): H 7.848 7.848 7.810 0.038 RESID 113 (F): N 115.065 115.065 117.248 -2.183 RESID 113 (F): HA 6.104 6.104 5.265 0.839 RESID 113 (F): C 173.006 173.006 174.890 -1.884 RESID 113 (F): CA 50.262 50.262 56.597 -6.335 RESID 113 (F): CB 38.749 38.749 43.828 -5.079 RESID 113 (F): H 7.361 7.361 8.762 -1.401 RESID 114 (T): N 108.014 108.014 114.332 -6.318 RESID 114 (T): HA 4.999 4.999 4.727 0.272 RESID 114 (T): C 169.874 169.874 172.234 -2.360 RESID 114 (T): CA 56.500 56.500 61.044 -4.544 RESID 114 (T): CB 68.809 68.809 69.783 -0.974 RESID 114 (T): H 7.867 7.867 8.684 -0.817 RESID 115 (S): N 115.049 115.049 122.234 -7.185 RESID 115 (S): HA 5.613 5.613 4.706 0.907 RESID 115 (S): C 171.247 171.247 174.568 -3.321 RESID 115 (S): CA 54.830 54.830 57.503 -2.673 RESID 115 (S): CB 63.992 63.992 65.621 -1.629 RESID 115 (S): H 8.970 8.970 8.411 0.559 RESID 116 (A): N 122.671 122.671 123.383 -0.712 RESID 116 (A): HA 4.985 4.985 4.402 0.583 RESID 116 (A): C 176.180 176.180 177.830 -1.650 RESID 116 (A): CA 49.200 49.200 51.978 -2.779 RESID 116 (A): CB 15.995 15.995 17.984 -1.989 RESID 116 (A): H 8.963 8.963 8.884 0.079 RESID 117 (G): N 107.387 107.387 107.980 -0.593 RESID 117 (G): C 172.528 172.528 173.948 -1.420 RESID 117 (G): CA 43.732 43.732 45.421 -1.689 RESID 117 (G): H 9.340 9.340 7.908 1.432 RESID 118 (T): N 113.481 113.481 110.310 3.171 RESID 118 (T): HA 4.651 4.651 4.590 0.061 RESID 118 (T): C 172.067 172.067 173.904 -1.837 RESID 118 (T): CA 57.357 57.357 60.245 -2.888 RESID 118 (T): CB 69.475 69.475 70.982 -1.507 RESID 118 (T): H 9.373 9.373 7.461 1.912 RESID 119 (N): N 113.202 113.202 115.103 -1.901 RESID 119 (N): HA 4.618 4.618 4.368 0.250 RESID 119 (N): C 173.114 173.114 176.159 -3.045 RESID 119 (N): CA 51.684 51.684 54.608 -2.924 RESID 119 (N): CB 33.730 33.730 37.300 -3.570 RESID 119 (N): H 8.908 8.908 8.851 0.057 RESID 120 (H): N 117.315 117.315 117.406 -0.091 RESID 120 (H): HA 3.786 3.786 4.221 -0.435 RESID 120 (H): C 174.381 174.381 176.996 -2.615 RESID 120 (H): CA 54.516 54.516 58.972 -4.457 RESID 120 (H): CB 26.504 26.504 29.611 -3.107 RESID 120 (H): H 8.074 8.074 8.689 -0.615 RESID 121 (K): N 118.678 118.678 119.035 -0.357 RESID 121 (K): HA 3.834 3.834 3.950 -0.116 RESID 121 (K): C 176.564 176.564 178.682 -2.118 RESID 121 (K): CA 57.295 57.295 58.623 -1.329 RESID 121 (K): CB 28.942 28.942 31.792 -2.850 RESID 121 (K): H 8.336 8.336 7.620 0.716 RESID 122 (A): N 122.146 122.146 123.176 -1.030 RESID 122 (A): HA 3.695 3.695 4.032 -0.337 RESID 122 (A): C 175.163 175.163 179.442 -4.279 RESID 122 (A): CA 51.692 51.692 54.931 -3.239 RESID 122 (A): CB 15.718 15.718 18.107 -2.389 RESID 122 (A): H 7.584 7.584 7.431 0.153 RESID 123 (Y): N 119.730 119.730 119.121 0.609 RESID 123 (Y): HA 3.153 3.153 4.028 -0.875 RESID 123 (Y): C 174.340 174.340 177.903 -3.563 RESID 123 (Y): CA 60.398 60.398 61.960 -1.562 RESID 123 (Y): CB 34.663 34.663 38.342 -3.679 RESID 123 (Y): H 7.317 7.317 8.154 -0.837 RESID 124 (V): N 118.649 118.649 117.828 0.821 RESID 124 (V): HA 3.202 3.202 3.661 -0.459 RESID 124 (V): C 175.603 175.603 178.321 -2.718 RESID 124 (V): CA 64.680 64.680 66.977 -2.297 RESID 124 (V): CB 29.289 29.289 30.677 -1.388 RESID 124 (V): H 7.799 7.799 7.708 0.091 RESID 125 (S): N 114.475 114.475 115.457 -0.982 RESID 125 (S): HA 4.032 4.032 4.147 -0.115 RESID 125 (S): C 174.849 174.849 176.852 -2.003 RESID 125 (S): CA 59.002 59.002 62.609 -3.607 RESID 125 (S): CB 59.613 59.613 63.169 -3.556 RESID 125 (S): H 7.766 7.766 7.711 0.055 RESID 126 (H): N 119.326 119.326 120.750 -1.424 RESID 126 (H): HA 4.127 4.127 4.077 0.050 RESID 126 (H): C 172.865 172.865 177.828 -4.963 RESID 126 (H): CA 55.706 55.706 58.932 -3.226 RESID 126 (H): CB 25.993 25.993 30.032 -4.039 RESID 126 (H): H 8.569 8.569 8.153 0.416 RESID 127 (F): N 121.044 121.044 120.025 1.019 RESID 127 (F): HA 3.174 3.174 4.339 -1.165 RESID 127 (F): C 173.378 173.378 175.781 -2.403 RESID 127 (F): CA 60.867 60.867 60.901 -0.034 RESID 127 (F): CB 36.054 36.054 39.212 -3.158 RESID 127 (F): H 9.139 9.139 8.701 0.438 RESID 128 (N): N 114.893 114.893 117.204 -2.311 RESID 128 (N): HA 4.040 4.040 4.148 -0.108 RESID 128 (N): C 175.230 175.230 177.335 -2.105 RESID 128 (N): CA 54.300 54.300 55.817 -1.517 RESID 128 (N): CB 36.171 36.171 38.841 -2.670 RESID 128 (N): H 7.774 7.774 7.542 0.232 RESID 129 (E): N 119.804 119.804 120.358 -0.554 RESID 129 (E): HA 4.040 4.040 3.670 0.370 RESID 129 (E): C 177.052 177.052 177.656 -0.604 RESID 129 (E): CA 56.730 56.730 58.908 -2.178 RESID 129 (E): CB 27.196 27.196 28.889 -1.693 RESID 129 (E): H 7.577 7.577 8.031 -0.454 RESID 130 (W): N 120.979 120.979 117.871 3.108 RESID 130 (W): HA 4.457 4.457 4.612 -0.155 RESID 130 (W): C 174.329 174.329 174.992 -0.663 RESID 130 (W): CA 54.688 54.688 55.990 -1.302 RESID 130 (W): CB 26.991 26.991 29.288 -2.297 RESID 130 (W): H 8.225 8.225 7.125 1.100 RESID 131 (A): N 120.450 120.450 119.330 1.120 RESID 131 (A): HA 3.936 3.936 4.309 -0.373 RESID 131 (A): C 172.487 172.487 176.693 -4.206 RESID 131 (A): CA 48.434 48.434 52.386 -3.952 RESID 131 (A): CB 16.288 16.288 19.619 -3.332 RESID 131 (A): H 8.081 8.081 7.990 0.091 RESID 132 (D): N 117.813 117.813 121.465 -3.652 RESID 132 (D): HA 4.208 4.208 4.483 -0.275 RESID 132 (D): C 173.804 173.804 176.941 -3.137 RESID 132 (D): CA 54.181 54.181 54.208 -0.027 RESID 132 (D): CB 39.321 39.321 39.596 -0.275 RESID 132 (D): H 6.772 6.772 8.298 -1.526 RESID 133 (G): N 115.052 115.052 107.525 7.527 RESID 133 (G): C 172.078 172.078 174.263 -2.185 RESID 133 (G): CA 42.420 42.420 45.260 -2.840 RESID 133 (G): H 8.626 8.626 7.898 0.728 RESID 134 (L): N 120.063 120.063 119.072 0.991 RESID 134 (L): HA 4.472 4.472 4.777 -0.305 RESID 134 (L): C 174.079 174.079 175.452 -1.373 RESID 134 (L): CA 50.964 50.964 52.846 -1.882 RESID 134 (L): CB 40.370 40.370 44.396 -4.026 RESID 134 (L): H 8.094 8.094 7.367 0.727 RESID 135 (N): N 119.292 119.292 120.882 -1.590 RESID 135 (N): HA 4.623 4.623 4.694 -0.071 RESID 135 (N): C 170.527 170.527 174.550 -4.023 RESID 135 (N): CA 49.002 49.002 52.900 -3.898 RESID 135 (N): CB 33.560 33.560 38.731 -5.171 RESID 135 (N): H 8.513 8.513 8.918 -0.405 RESID 136 (V): N 125.412 125.412 125.797 -0.385 RESID 136 (V): HA 4.606 4.606 4.422 0.184 RESID 136 (V): C 175.420 175.420 176.666 -1.246 RESID 136 (V): CA 58.382 58.382 62.245 -3.863 RESID 136 (V): CB 29.247 29.247 33.410 -4.163 RESID 136 (V): H 7.648 7.648 8.083 -0.435 RESID 137 (I): N 121.881 121.881 124.154 -2.273 RESID 137 (I): HA 4.433 4.433 4.611 -0.178 RESID 137 (I): C 173.906 173.906 175.971 -2.065 RESID 137 (I): CA 58.978 58.978 61.422 -2.444 RESID 137 (I): CB 36.196 36.196 38.750 -2.554 RESID 137 (I): H 9.139 9.139 8.976 0.163 RESID 138 (G): N 108.226 108.226 107.757 0.469 RESID 138 (G): CA 43.391 43.391 45.423 -2.033 RESID 138 (G): H 6.645 6.645 7.397 -0.752 RESID 139 (V): N 119.408 119.408 118.648 0.760 RESID 139 (V): HA 5.357 5.357 5.258 0.099 RESID 139 (V): C 172.327 172.327 173.655 -1.328 RESID 139 (V): CA 58.267 58.267 60.425 -2.159 RESID 139 (V): CB 32.743 32.743 34.682 -1.939 RESID 139 (V): H 8.092 8.092 8.747 -0.655 RESID 140 (A): N 127.415 127.415 130.051 -2.636 RESID 140 (A): HA 4.445 4.445 4.938 -0.493 RESID 140 (A): C 170.718 170.718 175.354 -4.636 RESID 140 (A): CA 48.900 48.900 51.716 -2.816 RESID 140 (A): CB 21.059 21.059 21.600 -0.541 RESID 140 (A): H 9.093 9.093 8.928 0.165 RESID 141 (R): N 119.287 119.287 119.101 0.186 RESID 141 (R): HA 2.487 2.487 5.127 -2.640 RESID 141 (R): C 173.375 173.375 176.009 -2.634 RESID 141 (R): CA 51.884 51.884 54.592 -2.708 RESID 141 (R): CB 28.684 28.684 32.783 -4.099 RESID 141 (R): H 7.620 7.620 8.564 -0.944 RESID 142 (D): N 125.999 125.999 120.449 5.550 RESID 142 (D): HA 3.724 3.724 4.255 -0.531 RESID 142 (D): C 169.292 169.292 176.806 -7.514 RESID 142 (D): CA 53.338 53.338 56.534 -3.196 RESID 142 (D): CB 36.677 36.677 40.816 -4.139 RESID 142 (D): H 9.482 9.482 9.090 0.392 RESID 143 (D): N 119.293 119.293 118.334 0.959 RESID 143 (D): HA 4.306 4.306 4.405 -0.099 RESID 143 (D): C 175.686 175.686 176.975 -1.289 RESID 143 (D): CA 48.905 48.905 55.017 -6.112 RESID 143 (D): CB 36.312 36.312 39.973 -3.661 RESID 143 (D): H 8.108 8.108 8.574 -0.466 RESID 144 (S): N 115.303 115.303 115.273 0.030 RESID 144 (S): HA 3.740 3.740 4.286 -0.546 RESID 144 (S): C 172.925 172.925 174.867 -1.942 RESID 144 (S): CA 59.213 59.213 60.020 -0.807 RESID 144 (S): CB 60.806 60.806 63.022 -2.216 RESID 144 (S): H 7.642 7.642 8.083 -0.441 RESID 145 (E): N 119.523 119.523 119.412 0.111 RESID 145 (E): HA 4.306 4.306 4.119 0.187 RESID 145 (E): CA 52.039 52.039 55.474 -3.435 RESID 145 (E): CB 26.800 26.800 29.202 -2.402 RESID 145 (E): H 7.771 7.771 7.939 -0.168 RESID 146 (V): N 118.683 118.683 120.435 -1.752 RESID 146 (V): HA 2.941 2.941 3.758 -0.817 RESID 146 (V): C 174.591 174.591 177.779 -3.188 RESID 146 (V): CA 63.932 63.932 66.380 -2.449 RESID 146 (V): CB 29.047 29.047 31.015 -1.968 RESID 146 (V): H 6.352 6.352 7.318 -0.966 RESID 147 (D): N 119.312 119.312 119.012 0.300 RESID 147 (D): HA 4.055 4.055 4.320 -0.265 RESID 147 (D): C 174.783 174.783 177.117 -2.334 RESID 147 (D): CA 54.241 54.241 56.896 -2.655 RESID 147 (D): CB 37.233 37.233 40.678 -3.445 RESID 147 (D): H 8.370 8.370 8.818 -0.448 RESID 148 (K): N 119.342 119.342 115.989 3.353 RESID 148 (K): HA 3.937 3.937 4.510 -0.573 RESID 148 (K): C 176.384 176.384 177.994 -1.610 RESID 148 (K): CA 55.706 55.706 57.082 -1.376 RESID 148 (K): CB 29.511 29.511 32.767 -3.256 RESID 148 (K): H 7.040 7.040 7.702 -0.662 RESID 149 (W): N 118.258 118.258 120.262 -2.004 RESID 149 (W): HA 4.591 4.591 4.947 -0.356 RESID 149 (W): C 174.212 174.212 176.366 -2.154 RESID 149 (W): CA 53.745 53.745 56.017 -2.272 RESID 149 (W): CB 26.940 26.940 28.779 -1.839 RESID 149 (W): H 7.811 7.811 7.562 0.249 RESID 150 (S): N 109.618 109.618 110.865 -1.247 RESID 150 (S): HA 4.234 4.234 4.702 -0.468 RESID 150 (S): C 170.189 170.189 174.224 -4.035 RESID 150 (S): CA 56.695 56.695 57.673 -0.978 RESID 150 (S): CB 61.935 61.935 63.841 -1.906 RESID 150 (S): H 7.793 7.793 7.903 -0.110 N HA C CA CB H RESID 4 (K): 4.160 -0.272 0.026 -1.226 -0.634 0.763 RESID 5 (K): 6.991 -0.180 -0.280 -0.134 -6.566 1.785 RESID 6 (T): 9.328 0.184 -3.002 -1.470 -3.726 -0.316 RESID 7 (L): 3.255 -0.294 -3.799 -2.774 -5.307 -0.005 RESID 8 (I): 5.115 0.167 -3.412 -3.202 -3.404 1.178 RESID 9 (L): -0.625 1.061 -1.614 -3.940 1.935 0.395 RESID 10 (Y): -7.106 0.219 -5.774 -0.639 -2.036 -0.058 RESID 11 (Y): -1.151 -0.722 -5.586 -1.450 -0.207 -0.727 RESID 12 (S): -4.773 0.451 -3.494 -3.610 -0.664 -0.733 RESID 13 (W): 5.355 0.678 0.040 -1.399 -1.685 1.787 RESID 14 (S): 3.013 -0.216 -0.944 -4.528 -4.146 1.674 RESID 15 (G): 2.174 ----- ----- -0.897 ----- -0.680 RESID 16 (E): 9.649 -0.489 ----- -0.049 -3.747 3.315 RESID 17 (T): 5.989 0.014 -2.966 -1.260 -4.060 3.020 RESID 18 (K): -1.538 -0.879 -4.145 -2.356 -2.604 -1.314 RESID 19 (K): -0.905 0.013 ----- -3.029 -2.828 -0.482 RESID 20 (M): 2.718 0.233 -3.514 -3.354 -5.168 -0.179 RESID 21 (A): 0.910 -0.573 -2.617 -2.536 -1.490 1.072 RESID 22 (E): -1.431 -0.183 -2.372 -2.788 -2.973 0.249 RESID 23 (K): 4.046 -0.197 -1.585 -2.439 -2.929 0.178 RESID 24 (I): 3.874 -0.411 -2.293 -1.227 -2.853 1.173 RESID 25 (N): 1.678 -0.202 -2.616 -3.699 -0.676 -0.010 RESID 26 (S): -2.850 -0.224 -3.346 -2.437 -3.261 -0.257 RESID 27 (E): 0.645 -0.126 -4.018 -2.998 -3.309 -0.216 RESID 28 (I): -1.724 0.295 -4.297 -4.168 -3.002 -0.630 RESID 29 (K): 7.982 -0.185 -2.963 -1.221 -3.252 0.314 RESID 30 (D): -0.940 -0.179 -3.292 -1.571 -2.474 0.195 RESID 31 (S): -1.180 0.232 -2.864 -2.876 -2.948 -0.067 RESID 32 (E): 0.845 0.186 -3.610 -3.804 -1.372 -0.600 RESID 33 (L): 4.020 0.834 -2.301 -3.160 0.965 0.118 RESID 34 (K): 2.006 -0.102 -4.758 -2.067 -2.055 0.614 RESID 35 (E): 3.280 -1.912 -2.439 -2.055 -3.614 -0.213 RESID 36 (V): 8.035 -0.771 -3.197 -1.139 -6.343 -0.224 RESID 37 (K): 4.928 -0.168 -1.279 -2.661 -3.008 -0.157 RESID 38 (V): -4.316 -0.097 -1.715 -2.660 -1.948 0.002 RESID 39 (S): 2.020 -0.369 -0.067 -2.220 -3.377 0.234 RESID 40 (E): 4.204 -0.248 -2.353 -0.378 -3.190 0.359 RESID 41 (G): -1.419 ----- -3.439 -2.922 ----- -0.117 RESID 42 (T): 3.048 -0.166 -2.803 -0.892 -3.037 -0.333 RESID 43 (F): -1.109 0.388 -3.884 -3.807 -4.115 0.431 RESID 44 (D): 1.532 -0.093 ----- -2.466 0.457 -0.674 RESID 45 (A): 2.858 -0.515 -1.235 -0.225 -2.389 -0.266 RESID 46 (D): -1.590 0.209 -1.412 -2.013 -1.967 1.736 RESID 47 (M): 13.064 -1.247 -1.286 0.874 -5.511 1.392 RESID 48 (Y): 5.381 -1.010 ----- 1.018 -4.793 -0.180 RESID 49 (K): 0.938 -0.030 ----- -3.598 -3.173 -0.176 RESID 50 (T): 8.806 -0.678 ----- 0.880 -2.177 -0.186 RESID 51 (S): -2.837 -0.306 ----- -2.952 -3.637 -0.197 RESID 52 (D): -2.905 -0.175 ----- -2.893 -3.280 -0.178 RESID 53 (I): 2.693 0.085 -2.565 -3.353 -1.258 -0.464 RESID 54 (A): 0.408 0.123 -2.258 -2.889 -2.580 0.665 RESID 55 (L): -3.066 -0.029 -1.729 -2.621 -2.732 0.106 RESID 56 (D): 0.274 0.187 -2.033 -2.917 -2.719 -0.752 RESID 57 (Q): 2.392 -0.015 -2.469 -3.332 -5.169 -0.179 RESID 58 (I): 0.851 -0.250 -1.165 -1.470 -2.417 0.374 RESID 59 (Q): -1.535 0.023 -3.561 -3.439 -2.782 0.224 RESID 60 (G): 0.771 ----- -3.377 -2.666 ----- -0.449 RESID 61 (N): -0.422 0.010 -3.825 -3.233 -2.389 -0.127 RESID 62 (K): 0.296 -0.280 -2.935 -3.166 -0.661 -0.354 RESID 63 (D): 0.970 -0.036 -0.661 -2.446 -3.057 -0.110 RESID 64 (F): 5.600 -0.951 ----- 1.880 -3.910 0.871 RESID 65 (P): ----- -0.123 -1.584 -2.725 -3.167 ----- RESID 66 (E): 3.354 -0.429 -2.298 -0.957 -4.307 -0.057 RESID 67 (I): -0.695 0.296 -2.814 -2.996 -1.235 0.232 RESID 68 (Q): 0.046 -0.147 -2.763 -2.732 -3.451 0.399 RESID 69 (L): 1.608 -0.156 -2.374 -3.278 -2.351 -0.370 RESID 70 (D): 1.355 -0.422 -2.816 -2.403 -3.104 -0.104 RESID 71 (N): -1.073 -0.368 -2.968 -1.855 -4.191 -0.016 RESID 72 (I): 2.007 -0.167 -2.462 -2.413 -2.764 -0.182 RESID 73 (D): 0.003 0.016 -2.508 -4.659 -3.330 -0.137 RESID 74 (Y): -1.160 -0.748 -3.612 0.469 -3.028 -0.691 RESID 75 (N): -8.091 0.213 -3.607 -2.558 -2.711 -0.407 RESID 76 (N): 1.372 -0.153 -3.654 -3.379 -3.362 -0.063 RESID 77 (Y): -2.477 -0.288 -3.013 -3.469 -1.952 0.297 RESID 78 (D): -1.528 0.278 -2.823 -3.631 -1.228 0.022 RESID 79 (L): 6.342 -0.402 -3.690 -3.110 -4.009 0.153 RESID 80 (I): 2.224 0.205 -2.749 -2.514 -2.410 0.253 RESID 81 (L): -1.266 0.162 -2.972 -4.488 -2.064 0.720 RESID 82 (I): 0.928 0.099 -1.207 -2.692 -4.388 0.243 RESID 83 (G): 9.533 ----- ----- -2.171 ----- 1.629 RESID 84 (S): 0.500 0.345 ----- -4.130 -1.417 0.313 RESID 85 (P): ----- 0.800 -0.520 -3.665 -1.680 ----- RESID 86 (V): -3.728 -0.439 -3.540 -2.427 -1.257 -0.401 RESID 87 (W): 1.964 -0.202 -4.347 -6.353 -3.585 1.461 RESID 88 (S): 6.471 0.354 -2.548 -4.764 -4.648 1.204 RESID 89 (G): 21.756 ----- ----- -2.549 ----- -1.590 RESID 90 (Y): 2.480 -0.299 ----- 0.320 -1.714 0.669 RESID 91 (P): ----- 0.275 -6.051 -3.643 -6.007 ----- RESID 92 (A): -5.101 0.226 0.071 -1.340 -1.872 -1.216 RESID 93 (T): 2.386 ----- ----- ----- -3.188 -0.858 RESID 94 (P): ----- -0.606 -3.487 -1.431 -2.958 ----- RESID 95 (I): -5.938 -0.790 -2.792 -2.357 -5.177 -0.012 RESID 96 (K): 1.217 -0.881 -3.913 -2.651 -2.997 -0.405 RESID 97 (T): -0.347 -0.843 -3.027 -2.867 -3.054 -1.781 RESID 98 (L): -2.231 -0.487 -3.701 -2.234 -2.060 -0.117 RESID 99 (L): 0.203 -0.203 -1.321 -3.444 -2.061 -0.320 RESID 100 (D): 0.599 -0.201 -1.855 -2.821 -3.073 -0.249 RESID 101 (Q): 1.145 -0.077 -2.387 -2.130 -2.998 -0.290 RESID 102 (M): 4.297 -1.340 -3.883 -1.172 -2.775 -0.221 RESID 103 (K): -6.052 -0.249 -3.408 -1.916 -2.663 -0.970 RESID 104 (N): 0.436 0.073 -2.348 -2.738 -2.439 0.258 RESID 105 (Y): -0.248 0.150 ----- -4.267 -3.371 0.424 RESID 106 (R): 5.100 -0.168 ----- -2.496 -2.917 0.536 RESID 107 (G): ----- ----- ----- -0.920 ----- ----- RESID 108 (E): -1.614 -0.607 -2.356 -1.138 -2.019 -0.934 RESID 109 (V): 3.049 0.235 -3.087 -3.358 -3.749 0.568 RESID 110 (A): 1.473 -0.526 -1.412 -2.810 -3.974 0.399 RESID 111 (S): -6.478 0.581 -2.534 -4.178 -1.383 -0.732 RESID 112 (F): 1.157 1.416 -3.745 -5.777 -0.300 0.038 RESID 113 (F): -2.183 0.839 -1.884 -6.335 -5.079 -1.401 RESID 114 (T): -6.318 0.272 -2.360 -4.544 -0.974 -0.817 RESID 115 (S): -7.185 0.907 -3.321 -2.673 -1.629 0.559 RESID 116 (A): -0.712 0.583 -1.650 -2.779 -1.989 0.079 RESID 117 (G): -0.593 ----- -1.420 -1.689 ----- 1.432 RESID 118 (T): 3.171 0.061 -1.837 -2.888 -1.507 1.912 RESID 119 (N): -1.901 0.250 -3.045 -2.924 -3.570 0.057 RESID 120 (H): -0.091 -0.435 -2.615 -4.457 -3.107 -0.615 RESID 121 (K): -0.357 -0.116 -2.118 -1.329 -2.850 0.716 RESID 122 (A): -1.030 -0.337 -4.279 -3.239 -2.389 0.153 RESID 123 (Y): 0.609 -0.875 -3.563 -1.562 -3.679 -0.837 RESID 124 (V): 0.821 -0.459 -2.718 -2.297 -1.388 0.091 RESID 125 (S): -0.982 -0.115 -2.003 -3.607 -3.556 0.055 RESID 126 (H): -1.424 0.050 -4.963 -3.226 -4.039 0.416 RESID 127 (F): 1.019 -1.165 -2.403 -0.034 -3.158 0.438 RESID 128 (N): -2.311 -0.108 -2.105 -1.517 -2.670 0.232 RESID 129 (E): -0.554 0.370 -0.604 -2.178 -1.693 -0.454 RESID 130 (W): 3.108 -0.155 -0.663 -1.302 -2.297 1.100 RESID 131 (A): 1.120 -0.373 -4.206 -3.952 -3.332 0.091 RESID 132 (D): -3.652 -0.275 -3.137 -0.027 -0.275 -1.526 RESID 133 (G): 7.527 ----- -2.185 -2.840 ----- 0.728 RESID 134 (L): 0.991 -0.305 -1.373 -1.882 -4.026 0.727 RESID 135 (N): -1.590 -0.071 -4.023 -3.898 -5.171 -0.405 RESID 136 (V): -0.385 0.184 -1.246 -3.863 -4.163 -0.435 RESID 137 (I): -2.273 -0.178 -2.065 -2.444 -2.554 0.163 RESID 138 (G): 0.469 ----- ----- -2.033 ----- -0.752 RESID 139 (V): 0.760 0.099 -1.328 -2.159 -1.939 -0.655 RESID 140 (A): -2.636 -0.493 -4.636 -2.816 -0.541 0.165 RESID 141 (R): 0.186 -2.640 -2.634 -2.708 -4.099 -0.944 RESID 142 (D): 5.550 -0.531 -7.514 -3.196 -4.139 0.392 RESID 143 (D): 0.959 -0.099 -1.289 -6.112 -3.661 -0.466 RESID 144 (S): 0.030 -0.546 -1.942 -0.807 -2.216 -0.441 RESID 145 (E): 0.111 0.187 ----- -3.435 -2.402 -0.168 RESID 146 (V): -1.752 -0.817 -3.188 -2.449 -1.968 -0.966 RESID 147 (D): 0.300 -0.265 -2.334 -2.655 -3.445 -0.448 RESID 148 (K): 3.353 -0.573 -1.610 -1.376 -3.256 -0.662 RESID 149 (W): -2.004 -0.356 -2.154 -2.272 -1.839 0.249 RESID 150 (S): -1.247 -0.468 -4.035 -0.978 -1.906 -0.110 DATA CS_STAT_INFO N RMS: 4.066 ppm Count: 143 Average Difference: -0.959 +/- 3.965 ppm DATA CS_STAT_INFO HA RMS: 0.538 ppm Count: 138 Average Difference: 0.167 +/- 0.513 ppm DATA CS_STAT_INFO C RMS: 2.956 ppm Count: 127 Average Difference: 2.674 +/- 1.264 ppm DATA CS_STAT_INFO CA RMS: 2.845 ppm Count: 147 Average Difference: 2.490 +/- 1.381 ppm DATA CS_STAT_INFO CB RMS: 3.112 ppm Count: 139 Average Difference: 2.800 +/- 1.362 ppm DATA CS_STAT_INFO HN RMS: 0.786 ppm Count: 143 Average Difference: -0.056 +/- 0.787 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.638 125.638 125.653 -0.015 RESID 3 (A): HA 4.365 4.365 4.688 -0.323 RESID 3 (A): CA 49.298 49.298 52.321 -3.023 RESID 3 (A): CB 16.859 16.859 20.031 -3.172 RESID 3 (A): H 8.325 8.325 8.427 -0.102 RESID 4 (K): N 121.813 121.813 119.132 2.681 RESID 4 (K): HA 4.227 4.227 4.522 -0.295 RESID 4 (K): C 174.574 174.574 175.430 -0.856 RESID 4 (K): CA 53.781 53.781 55.964 -2.183 RESID 4 (K): CB 31.490 31.490 32.704 -1.214 RESID 4 (K): H 8.486 8.486 8.225 0.261 RESID 5 (K): N 129.722 129.722 121.431 8.291 RESID 5 (K): HA 4.518 4.518 4.392 0.126 RESID 5 (K): C 174.720 174.720 175.582 -0.862 RESID 5 (K): CA 54.722 54.722 57.196 -2.474 RESID 5 (K): CB 29.785 29.785 33.594 -3.809 RESID 5 (K): H 10.015 10.015 8.324 1.691 RESID 6 (T): N 126.254 126.254 114.797 11.457 RESID 6 (T): HA 5.654 5.654 5.324 0.330 RESID 6 (T): C 169.926 169.926 173.100 -3.174 RESID 6 (T): CA 60.598 60.598 62.154 -1.556 RESID 6 (T): CB 68.041 68.041 71.730 -3.688 RESID 6 (T): H 8.538 8.538 8.544 -0.006 RESID 7 (L): N 130.775 130.775 125.890 4.885 RESID 7 (L): HA 4.594 4.594 4.596 -0.002 RESID 7 (L): C 170.404 170.404 174.303 -3.899 RESID 7 (L): CA 49.933 49.933 52.950 -3.017 RESID 7 (L): CB 40.728 40.728 45.647 -4.919 RESID 7 (L): H 8.575 8.575 8.786 -0.211 RESID 8 (I): N 127.242 127.242 123.021 4.221 RESID 8 (I): HA 4.848 4.848 4.463 0.385 RESID 8 (I): C 170.936 170.936 173.943 -3.007 RESID 8 (I): CA 57.252 57.252 60.687 -3.435 RESID 8 (I): CB 36.935 36.935 39.255 -2.320 RESID 8 (I): H 9.217 9.217 8.106 1.111 RESID 9 (L): N 127.183 127.183 128.137 -0.954 RESID 9 (L): HA 5.694 5.694 4.786 0.908 RESID 9 (L): C 173.824 173.824 175.403 -1.579 RESID 9 (L): CA 49.839 49.839 53.928 -4.090 RESID 9 (L): CB 43.963 43.963 42.775 1.188 RESID 9 (L): H 9.248 9.248 8.728 0.520 RESID 10 (Y): N 113.330 113.330 121.174 -7.844 RESID 10 (Y): HA 5.514 5.514 5.074 0.440 RESID 10 (Y): C 167.898 167.898 175.797 -7.899 RESID 10 (Y): CA 52.875 52.875 54.195 -1.320 RESID 10 (Y): CB 38.436 38.436 40.306 -1.870 RESID 10 (Y): H 7.306 7.306 8.052 -0.746 RESID 11 (Y): N 121.297 121.297 126.995 -5.698 RESID 11 (Y): HA 4.762 4.762 4.959 -0.197 RESID 11 (Y): C 169.698 169.698 175.109 -5.411 RESID 11 (Y): CA 54.047 54.047 54.930 -0.883 RESID 11 (Y): CB 40.538 40.538 38.033 2.505 RESID 11 (Y): H 7.891 7.891 9.041 -1.150 RESID 12 (S): N 117.763 117.763 124.652 -6.889 RESID 12 (S): HA 4.679 4.679 4.125 0.554 RESID 12 (S): C 170.075 170.075 173.968 -3.893 RESID 12 (S): CA 53.619 53.619 57.978 -4.359 RESID 12 (S): CB 62.847 62.847 62.054 0.793 RESID 12 (S): H 7.557 7.557 8.361 -0.804 RESID 13 (W): N 135.232 135.232 130.453 4.779 RESID 13 (W): HA 4.636 4.636 3.715 0.921 RESID 13 (W): C 175.708 175.708 175.573 0.135 RESID 13 (W): CA 58.116 58.116 59.739 -1.623 RESID 13 (W): CB 27.635 27.635 29.484 -1.849 RESID 13 (W): H 9.755 9.755 7.934 1.821 RESID 14 (S): N 113.789 113.789 113.556 0.233 RESID 14 (S): HA 4.223 4.223 4.426 -0.203 RESID 14 (S): C 172.747 172.747 173.953 -1.206 RESID 14 (S): CA 53.828 53.828 58.235 -4.407 RESID 14 (S): CB 60.037 60.037 62.614 -2.578 RESID 14 (S): H 10.026 10.026 8.585 1.441 RESID 15 (G): N 110.489 110.489 109.286 1.203 RESID 15 (G): CA 44.659 44.659 45.388 -0.729 RESID 15 (G): H 7.391 7.391 8.207 -0.816 RESID 16 (E): N 129.005 129.005 120.880 8.125 RESID 16 (E): HA 4.063 4.063 4.209 -0.146 RESID 16 (E): CA 56.761 56.761 58.911 -2.151 RESID 16 (E): CB 26.412 26.412 29.869 -3.457 RESID 16 (E): H 11.550 11.550 8.625 2.925 RESID 17 (T): N 123.016 123.016 113.408 9.608 RESID 17 (T): HA 4.035 4.035 4.172 -0.137 RESID 17 (T): C 173.360 173.360 176.313 -2.953 RESID 17 (T): CA 64.303 64.303 64.898 -0.595 RESID 17 (T): CB 63.999 63.999 68.495 -4.496 RESID 17 (T): H 11.293 11.293 8.549 2.744 RESID 18 (K): N 120.156 120.156 121.784 -1.628 RESID 18 (K): HA 2.856 2.856 4.030 -1.174 RESID 18 (K): C 173.901 173.901 178.202 -4.301 RESID 18 (K): CA 56.834 56.834 59.346 -2.512 RESID 18 (K): CB 29.481 29.481 32.185 -2.704 RESID 18 (K): H 6.940 6.940 8.101 -1.161 RESID 19 (K): N 117.237 117.237 117.834 -0.597 RESID 19 (K): HA 3.923 3.923 4.120 -0.197 RESID 19 (K): CA 56.324 56.324 58.377 -2.053 RESID 19 (K): CB 29.361 29.361 32.461 -3.100 RESID 19 (K): H 7.212 7.212 7.874 -0.662 RESID 20 (M): N 119.268 119.268 115.315 3.953 RESID 20 (M): HA 4.413 4.413 4.276 0.137 RESID 20 (M): C 173.625 173.625 175.038 -1.413 RESID 20 (M): CA 52.261 52.261 54.147 -1.885 RESID 20 (M): CB 26.680 26.680 30.654 -3.974 RESID 20 (M): H 7.600 7.600 7.508 0.092 RESID 21 (A): N 123.669 123.669 120.532 3.137 RESID 21 (A): HA 3.482 3.482 5.028 -1.546 RESID 21 (A): C 176.628 176.628 178.457 -1.829 RESID 21 (A): CA 52.374 52.374 53.370 -0.996 RESID 21 (A): CB 16.495 16.495 20.319 -3.824 RESID 21 (A): H 8.738 8.738 7.717 1.021 RESID 22 (E): N 117.242 117.242 120.611 -3.369 RESID 22 (E): HA 3.673 3.673 3.823 -0.150 RESID 22 (E): C 176.698 176.698 178.627 -1.929 RESID 22 (E): CA 56.540 56.540 59.434 -2.894 RESID 22 (E): CB 26.434 26.434 28.879 -2.445 RESID 22 (E): H 7.959 7.959 8.179 -0.220 RESID 23 (K): N 123.302 123.302 120.039 3.263 RESID 23 (K): HA 3.821 3.821 3.970 -0.149 RESID 23 (K): C 177.389 177.389 179.103 -1.714 RESID 23 (K): CA 56.922 56.922 59.675 -2.753 RESID 23 (K): CB 29.514 29.514 32.280 -2.766 RESID 23 (K): H 7.703 7.703 7.441 0.262 RESID 24 (I): N 122.208 122.208 116.606 5.602 RESID 24 (I): HA 3.283 3.283 3.701 -0.418 RESID 24 (I): C 174.934 174.934 177.843 -2.909 RESID 24 (I): CA 63.292 63.292 64.360 -1.068 RESID 24 (I): CB 34.738 34.738 37.507 -2.769 RESID 24 (I): H 8.535 8.535 7.867 0.668 RESID 25 (N): N 118.640 118.640 118.239 0.401 RESID 25 (N): HA 4.227 4.227 4.344 -0.117 RESID 25 (N): C 173.530 173.530 177.233 -3.703 RESID 25 (N): CA 52.211 52.211 56.358 -4.146 RESID 25 (N): CB 38.104 38.104 38.688 -0.584 RESID 25 (N): H 8.317 8.317 8.429 -0.112 RESID 26 (S): N 111.990 111.990 113.930 -1.940 RESID 26 (S): HA 4.153 4.153 4.301 -0.148 RESID 26 (S): C 172.110 172.110 175.509 -3.399 RESID 26 (S): CA 57.905 57.905 60.893 -2.988 RESID 26 (S): CB 60.655 60.655 63.134 -2.479 RESID 26 (S): H 7.369 7.369 7.897 -0.528 RESID 27 (E): N 120.201 120.201 119.502 0.699 RESID 27 (E): HA 4.101 4.101 4.221 -0.120 RESID 27 (E): C 173.673 173.673 177.264 -3.591 RESID 27 (E): CA 54.235 54.235 57.103 -2.868 RESID 27 (E): CB 26.601 26.601 30.255 -3.654 RESID 27 (E): H 7.451 7.451 7.639 -0.188 RESID 28 (I): N 118.762 118.762 118.746 0.016 RESID 28 (I): HA 4.199 4.199 4.064 0.135 RESID 28 (I): C 172.487 172.487 175.891 -3.404 RESID 28 (I): CA 57.732 57.732 61.001 -3.269 RESID 28 (I): CB 35.738 35.738 39.163 -3.425 RESID 28 (I): H 7.255 7.255 7.367 -0.112 RESID 29 (K): N 130.563 130.563 122.245 8.318 RESID 29 (K): HA 4.002 4.002 4.132 -0.130 RESID 29 (K): C 174.386 174.386 176.650 -2.264 RESID 29 (K): CA 55.535 55.535 57.271 -1.736 RESID 29 (K): CB 29.586 29.586 33.169 -3.583 RESID 29 (K): H 8.564 8.564 8.493 0.071 RESID 30 (D): N 119.357 119.357 119.157 0.200 RESID 30 (D): HA 4.402 4.402 4.571 -0.169 RESID 30 (D): C 172.570 172.570 176.456 -3.886 RESID 30 (D): CA 53.436 53.436 54.204 -0.768 RESID 30 (D): CB 36.744 36.744 39.351 -2.607 RESID 30 (D): H 8.920 8.920 8.614 0.306 RESID 31 (S): N 114.019 114.019 115.861 -1.842 RESID 31 (S): HA 4.782 4.782 4.536 0.246 RESID 31 (S): C 171.150 171.150 174.624 -3.474 RESID 31 (S): CA 55.551 55.551 58.878 -3.327 RESID 31 (S): CB 62.259 62.259 64.489 -2.230 RESID 31 (S): H 8.006 8.006 8.204 -0.198 RESID 32 (E): N 121.455 121.455 119.061 2.394 RESID 32 (E): HA 4.740 4.740 4.569 0.171 RESID 32 (E): C 171.185 171.185 175.084 -3.899 RESID 32 (E): CA 52.081 52.081 54.493 -2.412 RESID 32 (E): CB 30.827 30.827 32.531 -1.704 RESID 32 (E): H 8.145 8.145 8.423 -0.278 RESID 33 (L): N 126.176 126.176 121.120 5.056 RESID 33 (L): HA 5.306 5.306 4.423 0.883 RESID 33 (L): C 173.365 173.365 175.552 -2.187 RESID 33 (L): CA 51.440 51.440 53.953 -2.513 RESID 33 (L): CB 43.635 43.635 43.840 -0.205 RESID 33 (L): H 8.589 8.589 8.396 0.193 RESID 34 (K): N 127.200 127.200 124.633 2.567 RESID 34 (K): HA 4.596 4.596 4.735 -0.139 RESID 34 (K): C 169.622 169.622 174.259 -4.637 RESID 34 (K): CA 52.329 52.329 54.903 -2.574 RESID 34 (K): CB 34.200 34.200 37.168 -2.968 RESID 34 (K): H 9.380 9.380 8.819 0.561 RESID 35 (E): N 122.324 122.324 118.845 3.479 RESID 35 (E): HA 3.333 3.333 4.991 -1.658 RESID 35 (E): C 172.734 172.734 175.192 -2.458 RESID 35 (E): CA 52.612 52.612 54.459 -1.847 RESID 35 (E): CB 29.319 29.319 33.535 -4.216 RESID 35 (E): H 8.094 8.094 8.367 -0.273 RESID 36 (V): N 126.781 126.781 121.741 5.040 RESID 36 (V): HA 3.839 3.839 4.354 -0.515 RESID 36 (V): C 171.482 171.482 175.115 -3.633 RESID 36 (V): CA 59.405 59.405 61.316 -1.911 RESID 36 (V): CB 29.348 29.348 32.474 -3.126 RESID 36 (V): H 8.660 8.660 8.279 0.381 RESID 37 (K): N 126.065 126.065 125.243 0.822 RESID 37 (K): HA 4.965 4.965 4.566 0.399 RESID 37 (K): C 173.187 173.187 175.260 -2.073 RESID 37 (K): CA 52.280 52.280 55.746 -3.466 RESID 37 (K): CB 32.921 32.921 33.390 -0.469 RESID 37 (K): H 7.809 7.809 8.433 -0.624 RESID 38 (V): N 111.020 111.020 116.117 -5.097 RESID 38 (V): HA 4.824 4.824 4.548 0.276 RESID 38 (V): C 173.604 173.604 175.989 -2.385 RESID 38 (V): CA 56.383 56.383 59.380 -2.997 RESID 38 (V): CB 32.376 32.376 33.067 -0.691 RESID 38 (V): H 8.305 8.305 8.223 0.082 RESID 39 (S): N 117.887 117.887 115.862 2.025 RESID 39 (S): HA 4.183 4.183 4.433 -0.250 RESID 39 (S): C 173.538 173.538 174.580 -1.042 RESID 39 (S): CA 56.279 56.279 59.297 -3.018 RESID 39 (S): CB 60.537 60.537 63.845 -3.308 RESID 39 (S): H 8.847 8.847 8.503 0.344 RESID 40 (E): N 126.316 126.316 120.223 6.093 RESID 40 (E): HA 4.154 4.154 4.297 -0.143 RESID 40 (E): C 174.586 174.586 177.541 -2.955 RESID 40 (E): CA 55.812 55.812 57.211 -1.399 RESID 40 (E): CB 26.720 26.720 30.203 -3.483 RESID 40 (E): H 9.049 9.049 8.406 0.643 RESID 41 (G): N 112.494 112.494 112.045 0.449 RESID 41 (G): C 171.994 171.994 175.431 -3.437 RESID 41 (G): CA 42.462 42.462 46.172 -3.710 RESID 41 (G): H 8.780 8.780 8.951 -0.171 RESID 42 (T): N 118.631 118.631 115.248 3.383 RESID 42 (T): HA 3.582 3.582 3.858 -0.276 RESID 42 (T): C 171.225 171.225 173.655 -2.430 RESID 42 (T): CA 64.104 64.104 64.772 -0.668 RESID 42 (T): CB 65.914 65.914 69.539 -3.625 RESID 42 (T): H 7.737 7.737 8.068 -0.331 RESID 43 (F): N 116.279 116.279 115.300 0.979 RESID 43 (F): HA 5.020 5.020 4.540 0.480 RESID 43 (F): C 170.141 170.141 173.553 -3.412 RESID 43 (F): CA 52.472 52.472 57.662 -5.190 RESID 43 (F): CB 37.385 37.385 42.305 -4.920 RESID 43 (F): H 8.114 8.114 7.720 0.394 RESID 44 (D): N 121.513 121.513 119.550 1.963 RESID 44 (D): HA 4.851 4.851 4.758 0.093 RESID 44 (D): CA 50.212 50.212 53.660 -3.448 RESID 44 (D): CB 44.385 44.385 41.402 2.983 RESID 44 (D): H 7.774 7.774 8.636 -0.862 RESID 45 (A): N 125.663 125.663 121.118 4.545 RESID 45 (A): HA 4.211 4.211 4.413 -0.202 RESID 45 (A): C 175.139 175.139 176.921 -1.782 RESID 45 (A): CA 51.436 51.436 53.081 -1.645 RESID 45 (A): CB 16.232 16.232 17.574 -1.342 RESID 45 (A): H 8.324 8.324 8.257 0.067 RESID 46 (D): N 119.288 119.288 117.092 2.196 RESID 46 (D): HA 4.825 4.825 4.602 0.223 RESID 46 (D): C 175.013 175.013 176.719 -1.706 RESID 46 (D): CA 51.161 51.161 53.658 -2.497 RESID 46 (D): CB 41.233 41.233 41.947 -0.714 RESID 46 (D): H 9.618 9.618 8.131 1.487 RESID 47 (M): N 127.347 127.347 116.865 10.482 RESID 47 (M): HA 3.456 3.456 4.706 -1.250 RESID 47 (M): C 173.605 173.605 177.409 -3.804 RESID 47 (M): CA 56.699 56.699 56.357 0.342 RESID 47 (M): CB 29.930 29.930 34.727 -4.797 RESID 47 (M): H 9.178 9.178 7.994 1.184 RESID 48 (Y): N 121.040 121.040 117.226 3.814 RESID 48 (Y): HA 3.872 3.872 4.624 -0.752 RESID 48 (Y): CA 58.712 58.712 58.865 -0.153 RESID 48 (Y): CB 33.638 33.638 37.639 -4.001 RESID 48 (Y): H 7.881 7.881 8.255 -0.374 RESID 49 (K): N 121.754 121.754 120.768 0.986 RESID 49 (K): HA 4.105 4.105 4.113 -0.008 RESID 49 (K): CA 56.385 56.385 59.426 -3.041 RESID 49 (K): CB 29.164 29.164 31.793 -2.629 RESID 49 (K): H 8.365 8.365 8.423 -0.058 RESID 50 (T): N 117.557 117.557 108.572 8.985 RESID 50 (T): HA 3.586 3.586 4.199 -0.613 RESID 50 (T): CA 65.634 65.634 65.216 0.418 RESID 50 (T): CB 65.904 65.904 68.247 -2.343 RESID 50 (T): H 8.007 8.007 8.166 -0.159 RESID 51 (S): N 115.110 115.110 118.727 -3.617 RESID 51 (S): HA 3.974 3.974 4.183 -0.209 RESID 51 (S): CA 59.042 59.042 62.825 -3.784 RESID 51 (S): CB 59.835 59.835 62.862 -3.027 RESID 51 (S): H 7.606 7.606 7.530 0.076 RESID 52 (D): N 119.713 119.713 121.950 -2.237 RESID 52 (D): HA 4.308 4.308 4.465 -0.157 RESID 52 (D): CA 54.526 54.526 57.247 -2.721 RESID 52 (D): CB 37.688 37.688 40.925 -3.237 RESID 52 (D): H 7.552 7.552 7.663 -0.111 RESID 53 (I): N 121.982 121.982 119.811 2.171 RESID 53 (I): HA 3.722 3.722 3.558 0.164 RESID 53 (I): C 175.325 175.325 177.978 -2.653 RESID 53 (I): CA 62.544 62.544 65.630 -3.086 RESID 53 (I): CB 36.699 36.699 37.888 -1.188 RESID 53 (I): H 7.815 7.815 7.787 0.028 RESID 54 (A): N 121.552 121.552 121.004 0.548 RESID 54 (A): HA 4.317 4.317 4.104 0.213 RESID 54 (A): C 177.475 177.475 179.614 -2.139 RESID 54 (A): CA 52.022 52.022 55.032 -3.010 RESID 54 (A): CB 15.984 15.984 18.623 -2.639 RESID 54 (A): H 8.332 8.332 7.849 0.483 RESID 55 (L): N 117.176 117.176 119.640 -2.464 RESID 55 (L): HA 3.934 3.934 4.000 -0.066 RESID 55 (L): C 176.532 176.532 178.285 -1.753 RESID 55 (L): CA 55.331 55.331 58.027 -2.696 RESID 55 (L): CB 38.428 38.428 41.031 -2.603 RESID 55 (L): H 8.195 8.195 7.921 0.274 RESID 56 (D): N 120.056 120.056 118.767 1.289 RESID 56 (D): HA 4.467 4.467 4.296 0.171 RESID 56 (D): C 176.585 176.585 178.283 -1.698 RESID 56 (D): CA 54.550 54.550 57.328 -2.778 RESID 56 (D): CB 38.305 38.305 40.945 -2.640 RESID 56 (D): H 7.806 7.806 7.968 -0.162 RESID 57 (Q): N 120.020 120.020 114.879 5.141 RESID 57 (Q): HA 4.123 4.123 4.238 -0.115 RESID 57 (Q): C 175.689 175.689 177.388 -1.699 RESID 57 (Q): CA 54.405 54.405 57.291 -2.886 RESID 57 (Q): CB 23.769 23.769 28.930 -5.161 RESID 57 (Q): H 7.661 7.661 7.790 -0.129 RESID 58 (I): N 120.644 120.644 118.821 1.823 RESID 58 (I): HA 3.576 3.576 4.519 -0.943 RESID 58 (I): C 176.237 176.237 177.438 -1.201 RESID 58 (I): CA 62.506 62.506 62.464 0.042 RESID 58 (I): CB 36.029 36.029 39.100 -3.071 RESID 58 (I): H 8.228 8.228 7.607 0.621 RESID 59 (Q): N 115.498 115.498 118.724 -3.226 RESID 59 (Q): HA 4.142 4.142 4.240 -0.098 RESID 59 (Q): C 173.781 173.781 176.876 -3.095 RESID 59 (Q): CA 53.982 53.982 57.125 -3.143 RESID 59 (Q): CB 26.611 26.611 29.052 -2.441 RESID 59 (Q): H 8.331 8.331 8.295 0.036 RESID 60 (G): N 106.623 106.623 105.874 0.749 RESID 60 (G): C 172.068 172.068 175.131 -3.063 RESID 60 (G): CA 42.873 42.873 45.315 -2.442 RESID 60 (G): H 7.611 7.611 8.459 -0.848 RESID 61 (N): N 117.691 117.691 117.856 -0.165 RESID 61 (N): HA 4.544 4.544 4.745 -0.201 RESID 61 (N): C 171.946 171.946 175.429 -3.483 RESID 61 (N): CA 51.569 51.569 53.972 -2.403 RESID 61 (N): CB 36.360 36.360 39.005 -2.645 RESID 61 (N): H 8.151 8.151 8.324 -0.173 RESID 62 (K): N 118.289 118.289 118.683 -0.394 RESID 62 (K): HA 4.328 4.328 4.739 -0.411 RESID 62 (K): C 171.773 171.773 174.936 -3.163 RESID 62 (K): CA 51.296 51.296 54.636 -3.340 RESID 62 (K): CB 34.683 34.683 35.661 -0.978 RESID 62 (K): H 7.242 7.242 7.587 -0.345 RESID 63 (D): N 119.888 119.888 119.783 0.105 RESID 63 (D): HA 4.416 4.416 4.651 -0.235 RESID 63 (D): C 174.476 174.476 175.361 -0.885 RESID 63 (D): CA 51.461 51.461 54.085 -2.624 RESID 63 (D): CB 38.515 38.515 41.968 -3.454 RESID 63 (D): H 8.230 8.230 8.448 -0.218 RESID 64 (F): N 119.789 119.789 115.228 4.561 RESID 64 (F): HA 3.816 3.816 5.038 -1.222 RESID 64 (F): CA 56.250 56.250 54.429 1.821 RESID 64 (F): CB 35.034 35.034 38.602 -3.568 RESID 64 (F): H 8.428 8.428 7.381 1.047 RESID 65 (P): HA 4.313 4.313 4.683 -0.370 RESID 65 (P): C 173.975 173.975 176.120 -2.145 RESID 65 (P): CA 60.056 60.056 62.769 -2.713 RESID 65 (P): CB 29.520 29.520 33.743 -4.223 RESID 66 (E): N 121.326 121.326 118.757 2.569 RESID 66 (E): HA 4.233 4.233 4.774 -0.540 RESID 66 (E): C 173.978 173.978 175.343 -1.365 RESID 66 (E): CA 53.531 53.531 55.327 -1.796 RESID 66 (E): CB 27.700 27.700 32.611 -4.912 RESID 66 (E): H 8.225 8.225 8.716 -0.491 RESID 67 (I): N 113.897 113.897 115.543 -1.646 RESID 67 (I): HA 5.169 5.169 4.770 0.399 RESID 67 (I): C 172.791 172.791 175.354 -2.563 RESID 67 (I): CA 56.275 56.275 59.166 -2.891 RESID 67 (I): CB 39.016 39.016 41.553 -2.537 RESID 67 (I): H 8.366 8.366 8.279 0.087 RESID 68 (Q): N 121.654 121.654 121.520 0.134 RESID 68 (Q): HA 4.519 4.519 4.424 0.095 RESID 68 (Q): C 171.562 171.562 175.444 -3.882 RESID 68 (Q): CA 52.313 52.313 54.984 -2.671 RESID 68 (Q): CB 26.785 26.785 28.558 -1.773 RESID 68 (Q): H 8.763 8.763 8.491 0.272 RESID 69 (L): N 125.289 125.289 120.146 5.143 RESID 69 (L): HA 4.519 4.519 4.383 0.136 RESID 69 (L): C 172.567 172.567 176.702 -4.135 RESID 69 (L): CA 51.797 51.797 55.120 -3.323 RESID 69 (L): CB 42.742 42.742 42.895 -0.153 RESID 69 (L): H 7.996 7.996 7.666 0.330 RESID 70 (D): N 123.170 123.170 121.841 1.329 RESID 70 (D): HA 4.406 4.406 4.757 -0.351 RESID 70 (D): C 171.978 171.978 175.225 -3.247 RESID 70 (D): CA 51.682 51.682 53.623 -1.940 RESID 70 (D): CB 38.729 38.729 41.931 -3.203 RESID 70 (D): H 8.278 8.278 8.375 -0.097 RESID 71 (N): N 117.524 117.524 118.433 -0.909 RESID 71 (N): HA 4.327 4.327 4.753 -0.426 RESID 71 (N): C 171.825 171.825 174.565 -2.740 RESID 71 (N): CA 51.657 51.657 53.219 -1.562 RESID 71 (N): CB 35.230 35.230 38.590 -3.360 RESID 71 (N): H 8.372 8.372 8.429 -0.057 RESID 72 (I): N 124.515 124.515 124.989 -0.474 RESID 72 (I): HA 3.929 3.929 4.195 -0.266 RESID 72 (I): C 171.607 171.607 174.372 -2.765 RESID 72 (I): CA 57.289 57.289 60.329 -3.040 RESID 72 (I): CB 38.760 38.760 41.260 -2.500 RESID 72 (I): H 7.653 7.653 8.130 -0.477 RESID 73 (D): N 125.182 125.182 127.959 -2.777 RESID 73 (D): HA 4.628 4.628 4.460 0.168 RESID 73 (D): C 173.980 173.980 176.305 -2.325 RESID 73 (D): CA 49.214 49.214 54.695 -5.481 RESID 73 (D): CB 36.902 36.902 40.668 -3.766 RESID 73 (D): H 8.382 8.382 8.618 -0.236 RESID 74 (Y): N 123.092 123.092 123.857 -0.765 RESID 74 (Y): HA 3.865 3.865 4.687 -0.822 RESID 74 (Y): C 173.582 173.582 177.261 -3.679 RESID 74 (Y): CA 59.486 59.486 59.704 -0.218 RESID 74 (Y): CB 34.808 34.808 38.596 -3.788 RESID 74 (Y): H 7.348 7.348 7.914 -0.566 RESID 75 (N): N 109.447 109.447 116.158 -6.711 RESID 75 (N): HA 4.925 4.925 4.754 0.171 RESID 75 (N): C 172.570 172.570 175.516 -2.946 RESID 75 (N): CA 52.618 52.618 54.650 -2.032 RESID 75 (N): CB 35.534 35.534 38.325 -2.791 RESID 75 (N): H 8.040 8.040 8.788 -0.748 RESID 76 (N): N 117.411 117.411 115.950 1.461 RESID 76 (N): HA 4.454 4.454 4.641 -0.187 RESID 76 (N): C 171.155 171.155 174.633 -3.478 RESID 76 (N): CA 50.934 50.934 53.115 -2.181 RESID 76 (N): CB 35.658 35.658 39.098 -3.440 RESID 76 (N): H 7.750 7.750 7.864 -0.114 RESID 77 (Y): N 116.878 116.878 118.386 -1.508 RESID 77 (Y): HA 4.354 4.354 4.619 -0.265 RESID 77 (Y): C 172.224 172.224 176.716 -4.492 RESID 77 (Y): CA 55.240 55.240 58.074 -2.834 RESID 77 (Y): CB 37.113 37.113 39.377 -2.264 RESID 77 (Y): H 7.789 7.789 7.552 0.237 RESID 78 (D): N 121.352 121.352 123.308 -1.956 RESID 78 (D): HA 4.797 4.797 4.756 0.041 RESID 78 (D): C 172.623 172.623 175.365 -2.742 RESID 78 (D): CA 53.190 53.190 55.750 -2.560 RESID 78 (D): CB 41.035 41.035 42.429 -1.395 RESID 78 (D): H 9.036 9.036 8.924 0.112 RESID 79 (L): N 123.073 123.073 117.688 5.385 RESID 79 (L): HA 5.108 5.108 5.332 -0.224 RESID 79 (L): C 170.730 170.730 174.305 -3.575 RESID 79 (L): CA 51.257 51.257 53.968 -2.711 RESID 79 (L): CB 42.284 42.284 45.945 -3.661 RESID 79 (L): H 7.877 7.877 7.891 -0.014 RESID 80 (I): N 126.348 126.348 124.137 2.211 RESID 80 (I): HA 5.069 5.069 4.696 0.373 RESID 80 (I): C 171.584 171.584 174.945 -3.361 RESID 80 (I): CA 57.415 57.415 60.115 -2.700 RESID 80 (I): CB 37.998 37.998 39.493 -1.496 RESID 80 (I): H 8.704 8.704 8.974 -0.270 RESID 81 (L): N 126.303 126.303 128.751 -2.448 RESID 81 (L): HA 5.123 5.123 4.827 0.296 RESID 81 (L): C 172.779 172.779 176.006 -3.227 RESID 81 (L): CA 49.509 49.509 55.084 -5.575 RESID 81 (L): CB 41.715 41.715 43.729 -2.014 RESID 81 (L): H 9.202 9.202 8.747 0.455 RESID 82 (I): N 120.931 120.931 119.351 1.580 RESID 82 (I): HA 4.847 4.847 5.342 -0.495 RESID 82 (I): C 172.796 172.796 174.714 -1.918 RESID 82 (I): CA 56.881 56.881 59.305 -2.424 RESID 82 (I): CB 37.797 37.797 42.826 -5.029 RESID 82 (I): H 8.846 8.846 8.652 0.194 RESID 83 (G): N 120.905 120.905 108.614 12.291 RESID 83 (G): CA 40.557 40.557 43.517 -2.960 RESID 83 (G): H 9.558 9.558 7.961 1.597 RESID 84 (S): N 116.601 116.601 114.461 2.140 RESID 84 (S): HA 5.476 5.476 4.906 0.570 RESID 84 (S): CA 51.324 51.324 55.290 -3.966 RESID 84 (S): CB 64.271 64.271 64.846 -0.575 RESID 84 (S): H 7.533 7.533 7.008 0.525 RESID 85 (P): HA 5.163 5.163 4.382 0.781 RESID 85 (P): C 175.590 175.590 176.244 -0.654 RESID 85 (P): CA 58.883 58.883 62.402 -3.519 RESID 85 (P): CB 30.474 30.474 32.332 -1.858 RESID 86 (V): N 116.295 116.295 117.614 -1.319 RESID 86 (V): HA 3.821 3.821 4.279 -0.458 RESID 86 (V): C 172.692 172.692 175.839 -3.147 RESID 86 (V): CA 59.812 59.812 60.903 -1.091 RESID 86 (V): CB 30.083 30.083 32.874 -2.791 RESID 86 (V): H 7.246 7.246 7.523 -0.277 RESID 87 (W): N 131.042 131.042 127.579 3.463 RESID 87 (W): HA 4.311 4.311 4.319 -0.008 RESID 87 (W): C 173.323 173.323 176.702 -3.379 RESID 87 (W): CA 50.887 50.887 57.975 -7.088 RESID 87 (W): CB 27.310 27.310 31.284 -3.974 RESID 87 (W): H 9.555 9.555 8.791 0.764 RESID 88 (S): N 122.660 122.660 116.403 6.257 RESID 88 (S): HA 4.582 4.582 4.094 0.488 RESID 88 (S): C 172.096 172.096 175.411 -3.315 RESID 88 (S): CA 55.391 55.391 60.763 -5.372 RESID 88 (S): CB 57.813 57.813 62.525 -4.712 RESID 88 (S): H 10.257 10.257 8.851 1.406 RESID 89 (G): N 128.381 128.381 114.254 14.127 RESID 89 (G): CA 42.629 42.629 44.863 -2.234 RESID 89 (G): H 6.372 6.372 8.216 -1.844 RESID 90 (Y): N 120.345 120.345 118.586 1.759 RESID 90 (Y): HA 4.189 4.189 4.880 -0.691 RESID 90 (Y): CA 53.549 53.549 54.188 -0.639 RESID 90 (Y): CB 37.195 37.195 38.699 -1.504 RESID 90 (Y): H 8.113 8.113 7.092 1.021 RESID 91 (P): HA 4.834 4.834 4.522 0.312 RESID 91 (P): C 170.911 170.911 176.522 -5.611 RESID 91 (P): CA 58.835 58.835 62.660 -3.825 RESID 91 (P): CB 26.070 26.070 32.607 -6.537 RESID 92 (A): N 120.629 120.629 121.057 -0.428 RESID 92 (A): HA 3.619 3.619 4.060 -0.441 RESID 92 (A): C 176.782 176.782 176.961 -0.179 RESID 92 (A): CA 49.417 49.417 50.951 -1.534 RESID 92 (A): CB 15.516 15.516 18.354 -2.838 RESID 92 (A): H 7.554 7.554 8.427 -0.873 RESID 93 (T): N 112.558 112.558 113.090 -0.532 RESID 93 (T): CB 64.173 64.173 68.421 -4.248 RESID 93 (T): H 6.730 6.730 7.739 -1.009 RESID 94 (P): HA 3.859 3.859 4.404 -0.545 RESID 94 (P): C 173.309 173.309 177.693 -4.384 RESID 94 (P): CA 63.063 63.063 65.133 -2.070 RESID 94 (P): CB 29.279 29.279 31.934 -2.655 RESID 95 (I): N 111.014 111.014 118.222 -7.208 RESID 95 (I): HA 3.605 3.605 4.016 -0.411 RESID 95 (I): C 174.302 174.302 178.129 -3.827 RESID 95 (I): CA 57.181 57.181 62.037 -4.856 RESID 95 (I): CB 31.783 31.783 36.579 -4.796 RESID 95 (I): H 7.995 7.995 8.148 -0.153 RESID 96 (K): N 123.208 123.208 121.620 1.588 RESID 96 (K): HA 3.092 3.092 4.060 -0.968 RESID 96 (K): C 174.451 174.451 178.500 -4.049 RESID 96 (K): CA 57.041 57.041 59.932 -2.891 RESID 96 (K): CB 28.747 28.747 31.919 -3.172 RESID 96 (K): H 6.928 6.928 8.493 -1.565 RESID 97 (T): N 113.320 113.320 113.922 -0.602 RESID 97 (T): HA 3.436 3.436 3.664 -0.228 RESID 97 (T): C 173.221 173.221 176.377 -3.156 RESID 97 (T): CA 62.710 62.710 65.461 -2.751 RESID 97 (T): CB 65.562 65.562 68.325 -2.763 RESID 97 (T): H 6.325 6.325 7.860 -1.535 RESID 98 (L): N 120.963 120.963 123.463 -2.500 RESID 98 (L): HA 3.625 3.625 4.187 -0.562 RESID 98 (L): C 174.713 174.713 177.123 -2.410 RESID 98 (L): CA 55.514 55.514 57.471 -1.958 RESID 98 (L): CB 39.728 39.728 41.570 -1.842 RESID 98 (L): H 7.536 7.536 7.433 0.103 RESID 99 (L): N 118.859 118.859 118.513 0.346 RESID 99 (L): HA 3.672 3.672 3.885 -0.213 RESID 99 (L): C 177.458 177.458 178.673 -1.215 RESID 99 (L): CA 55.145 55.145 58.084 -2.939 RESID 99 (L): CB 38.857 38.857 41.089 -2.232 RESID 99 (L): H 8.179 8.179 8.232 -0.053 RESID 100 (D): N 118.703 118.703 118.101 0.602 RESID 100 (D): HA 4.221 4.221 4.336 -0.115 RESID 100 (D): C 176.472 176.472 179.198 -2.726 RESID 100 (D): CA 54.307 54.307 56.937 -2.630 RESID 100 (D): CB 37.358 37.358 40.864 -3.506 RESID 100 (D): H 7.867 7.867 7.812 0.055 RESID 101 (Q): N 117.829 117.829 118.765 -0.936 RESID 101 (Q): HA 4.200 4.200 4.108 0.092 RESID 101 (Q): C 174.508 174.508 178.113 -3.605 RESID 101 (Q): CA 54.688 54.688 58.523 -3.835 RESID 101 (Q): CB 25.597 25.597 29.101 -3.504 RESID 101 (Q): H 7.597 7.597 7.712 -0.115 RESID 102 (M): N 118.406 118.406 113.814 4.592 RESID 102 (M): HA 3.864 3.864 4.895 -1.031 RESID 102 (M): C 172.820 172.820 177.053 -4.233 RESID 102 (M): CA 53.298 53.298 55.069 -1.771 RESID 102 (M): CB 31.207 31.207 31.991 -0.784 RESID 102 (M): H 7.434 7.434 7.991 -0.557 RESID 103 (K): N 115.889 115.889 122.293 -6.404 RESID 103 (K): HA 3.919 3.919 3.912 0.007 RESID 103 (K): C 173.938 173.938 177.213 -3.275 RESID 103 (K): CA 56.437 56.437 59.351 -2.914 RESID 103 (K): CB 29.263 29.263 31.906 -2.643 RESID 103 (K): H 6.881 6.881 7.845 -0.964 RESID 104 (N): N 114.951 114.951 115.063 -0.112 RESID 104 (N): HA 4.731 4.731 4.533 0.198 RESID 104 (N): C 172.617 172.617 176.285 -3.668 RESID 104 (N): CA 50.266 50.266 53.946 -3.679 RESID 104 (N): CB 35.783 35.783 38.163 -2.380 RESID 104 (N): H 8.493 8.493 8.121 0.372 RESID 105 (Y): N 122.680 122.680 122.490 0.190 RESID 105 (Y): HA 4.562 4.562 4.255 0.307 RESID 105 (Y): CA 55.433 55.433 59.609 -4.176 RESID 105 (Y): CB 35.832 35.832 38.859 -3.027 RESID 105 (Y): H 8.217 8.217 8.017 0.200 RESID 106 (R): N 128.872 128.872 127.267 1.605 RESID 106 (R): HA 4.265 4.265 4.408 -0.143 RESID 106 (R): CA 52.982 52.982 54.778 -1.796 RESID 106 (R): CB 28.130 28.130 31.871 -3.741 RESID 106 (R): H 8.801 8.801 7.985 0.816 RESID 107 (G): CA 42.401 42.401 44.406 -2.005 RESID 108 (E): N 117.000 117.000 121.446 -4.446 RESID 108 (E): HA 4.626 4.626 4.522 0.104 RESID 108 (E): C 174.125 174.125 175.678 -1.553 RESID 108 (E): CA 53.788 53.788 56.648 -2.860 RESID 108 (E): CB 30.440 30.440 31.747 -1.306 RESID 108 (E): H 7.514 7.514 8.603 -1.089 RESID 109 (V): N 123.398 123.398 121.354 2.044 RESID 109 (V): HA 5.337 5.337 4.942 0.395 RESID 109 (V): C 170.606 170.606 173.942 -3.336 RESID 109 (V): CA 57.280 57.280 60.881 -3.601 RESID 109 (V): CB 32.657 32.657 34.672 -2.015 RESID 109 (V): H 8.942 8.942 8.018 0.924 RESID 110 (A): N 127.905 127.905 129.174 -1.269 RESID 110 (A): HA 4.627 4.627 5.011 -0.384 RESID 110 (A): C 173.195 173.195 175.704 -2.509 RESID 110 (A): CA 47.346 47.346 49.541 -2.195 RESID 110 (A): CB 18.325 18.325 22.313 -3.988 RESID 110 (A): H 8.776 8.776 8.168 0.608 RESID 111 (S): N 110.523 110.523 114.983 -4.460 RESID 111 (S): HA 5.562 5.562 5.124 0.438 RESID 111 (S): C 170.719 170.719 173.747 -3.028 RESID 111 (S): CA 51.314 51.314 56.984 -5.670 RESID 111 (S): CB 61.907 61.907 63.876 -1.969 RESID 111 (S): H 7.480 7.480 7.978 -0.498 RESID 112 (F): N 125.567 125.567 122.016 3.551 RESID 112 (F): HA 6.356 6.356 5.507 0.849 RESID 112 (F): C 169.536 169.536 173.632 -4.096 RESID 112 (F): CA 50.371 50.371 56.116 -5.745 RESID 112 (F): CB 39.788 39.788 40.357 -0.569 RESID 112 (F): H 7.848 7.848 8.080 -0.232 RESID 113 (F): N 115.065 115.065 116.711 -1.646 RESID 113 (F): HA 6.104 6.104 5.121 0.983 RESID 113 (F): C 173.006 173.006 174.938 -1.932 RESID 113 (F): CA 50.262 50.262 55.904 -5.642 RESID 113 (F): CB 38.749 38.749 43.660 -4.911 RESID 113 (F): H 7.361 7.361 8.137 -0.776 RESID 114 (T): N 108.014 108.014 113.370 -5.356 RESID 114 (T): HA 4.999 4.999 4.683 0.316 RESID 114 (T): C 169.874 169.874 172.997 -3.123 RESID 114 (T): CA 56.500 56.500 60.808 -4.308 RESID 114 (T): CB 68.809 68.809 70.482 -1.673 RESID 114 (T): H 7.867 7.867 8.144 -0.277 RESID 115 (S): N 115.049 115.049 120.757 -5.708 RESID 115 (S): HA 5.613 5.613 4.548 1.065 RESID 115 (S): C 171.247 171.247 174.268 -3.021 RESID 115 (S): CA 54.830 54.830 57.518 -2.688 RESID 115 (S): CB 63.992 63.992 65.405 -1.413 RESID 115 (S): H 8.970 8.970 8.516 0.454 RESID 116 (A): N 122.671 122.671 122.317 0.354 RESID 116 (A): HA 4.985 4.985 4.393 0.592 RESID 116 (A): C 176.180 176.180 178.092 -1.912 RESID 116 (A): CA 49.200 49.200 52.257 -3.057 RESID 116 (A): CB 15.995 15.995 18.378 -2.383 RESID 116 (A): H 8.963 8.963 8.643 0.320 RESID 117 (G): N 107.387 107.387 106.995 0.392 RESID 117 (G): C 172.528 172.528 174.105 -1.577 RESID 117 (G): CA 43.732 43.732 45.155 -1.423 RESID 117 (G): H 9.340 9.340 8.272 1.068 RESID 118 (T): N 113.481 113.481 109.484 3.997 RESID 118 (T): HA 4.651 4.651 4.550 0.101 RESID 118 (T): C 172.067 172.067 174.082 -2.015 RESID 118 (T): CA 57.357 57.357 59.743 -2.386 RESID 118 (T): CB 69.475 69.475 70.429 -0.954 RESID 118 (T): H 9.373 9.373 7.411 1.962 RESID 119 (N): N 113.202 113.202 118.543 -5.341 RESID 119 (N): HA 4.618 4.618 4.312 0.306 RESID 119 (N): C 173.114 173.114 176.014 -2.900 RESID 119 (N): CA 51.684 51.684 53.983 -2.299 RESID 119 (N): CB 33.730 33.730 36.593 -2.863 RESID 119 (N): H 8.908 8.908 8.864 0.044 RESID 120 (H): N 117.315 117.315 115.746 1.569 RESID 120 (H): HA 3.786 3.786 4.516 -0.730 RESID 120 (H): C 174.381 174.381 176.533 -2.152 RESID 120 (H): CA 54.516 54.516 58.566 -4.050 RESID 120 (H): CB 26.504 26.504 30.012 -3.508 RESID 120 (H): H 8.074 8.074 8.558 -0.484 RESID 121 (K): N 118.678 118.678 119.317 -0.639 RESID 121 (K): HA 3.834 3.834 4.112 -0.278 RESID 121 (K): C 176.564 176.564 178.595 -2.031 RESID 121 (K): CA 57.295 57.295 58.321 -1.026 RESID 121 (K): CB 28.942 28.942 31.599 -2.657 RESID 121 (K): H 8.336 8.336 8.101 0.235 RESID 122 (A): N 122.146 122.146 122.831 -0.685 RESID 122 (A): HA 3.695 3.695 4.212 -0.517 RESID 122 (A): C 175.163 175.163 179.518 -4.355 RESID 122 (A): CA 51.692 51.692 55.160 -3.468 RESID 122 (A): CB 15.718 15.718 18.144 -2.426 RESID 122 (A): H 7.584 7.584 7.610 -0.026 RESID 123 (Y): N 119.730 119.730 117.379 2.351 RESID 123 (Y): HA 3.153 3.153 4.040 -0.887 RESID 123 (Y): C 174.340 174.340 177.541 -3.201 RESID 123 (Y): CA 60.398 60.398 60.707 -0.309 RESID 123 (Y): CB 34.663 34.663 37.359 -2.696 RESID 123 (Y): H 7.317 7.317 7.856 -0.539 RESID 124 (V): N 118.649 118.649 119.852 -1.203 RESID 124 (V): HA 3.202 3.202 3.173 0.029 RESID 124 (V): C 175.603 175.603 178.126 -2.523 RESID 124 (V): CA 64.680 64.680 65.724 -1.044 RESID 124 (V): CB 29.289 29.289 30.420 -1.131 RESID 124 (V): H 7.799 7.799 6.839 0.960 RESID 125 (S): N 114.475 114.475 116.575 -2.100 RESID 125 (S): HA 4.032 4.032 4.143 -0.111 RESID 125 (S): C 174.849 174.849 176.989 -2.140 RESID 125 (S): CA 59.002 59.002 61.972 -2.970 RESID 125 (S): CB 59.613 59.613 63.210 -3.597 RESID 125 (S): H 7.766 7.766 7.881 -0.115 RESID 126 (H): N 119.326 119.326 121.632 -2.306 RESID 126 (H): HA 4.127 4.127 4.426 -0.299 RESID 126 (H): C 172.865 172.865 177.657 -4.792 RESID 126 (H): CA 55.706 55.706 59.654 -3.947 RESID 126 (H): CB 25.993 25.993 29.641 -3.648 RESID 126 (H): H 8.569 8.569 8.843 -0.274 RESID 127 (F): N 121.044 121.044 120.491 0.553 RESID 127 (F): HA 3.174 3.174 4.160 -0.986 RESID 127 (F): C 173.378 173.378 176.969 -3.591 RESID 127 (F): CA 60.867 60.867 61.121 -0.254 RESID 127 (F): CB 36.054 36.054 39.298 -3.244 RESID 127 (F): H 9.139 9.139 8.604 0.535 RESID 128 (N): N 114.893 114.893 116.926 -2.033 RESID 128 (N): HA 4.040 4.040 4.104 -0.064 RESID 128 (N): C 175.230 175.230 178.062 -2.832 RESID 128 (N): CA 54.300 54.300 56.616 -2.316 RESID 128 (N): CB 36.171 36.171 38.273 -2.102 RESID 128 (N): H 7.774 7.774 8.207 -0.433 RESID 129 (E): N 119.804 119.804 119.655 0.149 RESID 129 (E): HA 4.040 4.040 4.064 -0.024 RESID 129 (E): C 177.052 177.052 178.159 -1.107 RESID 129 (E): CA 56.730 56.730 58.957 -2.227 RESID 129 (E): CB 27.196 27.196 29.611 -2.415 RESID 129 (E): H 7.577 7.577 7.877 -0.300 RESID 130 (W): N 120.979 120.979 117.775 3.204 RESID 130 (W): HA 4.457 4.457 4.709 -0.252 RESID 130 (W): C 174.329 174.329 175.558 -1.229 RESID 130 (W): CA 54.688 54.688 57.643 -2.955 RESID 130 (W): CB 26.991 26.991 30.568 -3.577 RESID 130 (W): H 8.225 8.225 7.620 0.605 RESID 131 (A): N 120.450 120.450 118.940 1.510 RESID 131 (A): HA 3.936 3.936 4.382 -0.446 RESID 131 (A): C 172.487 172.487 175.813 -3.326 RESID 131 (A): CA 48.434 48.434 51.046 -2.612 RESID 131 (A): CB 16.288 16.288 19.276 -2.988 RESID 131 (A): H 8.081 8.081 7.105 0.976 RESID 132 (D): N 117.813 117.813 120.506 -2.693 RESID 132 (D): HA 4.208 4.208 4.407 -0.199 RESID 132 (D): C 173.804 173.804 176.807 -3.003 RESID 132 (D): CA 54.181 54.181 55.202 -1.021 RESID 132 (D): CB 39.321 39.321 41.732 -2.411 RESID 132 (D): H 6.772 6.772 7.481 -0.709 RESID 133 (G): N 115.052 115.052 111.953 3.099 RESID 133 (G): C 172.078 172.078 173.192 -1.114 RESID 133 (G): CA 42.420 42.420 44.746 -2.326 RESID 133 (G): H 8.626 8.626 8.646 -0.020 RESID 134 (L): N 120.063 120.063 118.446 1.617 RESID 134 (L): HA 4.472 4.472 4.644 -0.172 RESID 134 (L): C 174.079 174.079 175.612 -1.533 RESID 134 (L): CA 50.964 50.964 53.377 -2.413 RESID 134 (L): CB 40.370 40.370 45.338 -4.968 RESID 134 (L): H 8.094 8.094 7.629 0.465 RESID 135 (N): N 119.292 119.292 121.618 -2.326 RESID 135 (N): HA 4.623 4.623 4.697 -0.074 RESID 135 (N): C 170.527 170.527 174.314 -3.787 RESID 135 (N): CA 49.002 49.002 53.127 -4.125 RESID 135 (N): CB 33.560 33.560 37.992 -4.432 RESID 135 (N): H 8.513 8.513 8.799 -0.286 RESID 136 (V): N 125.412 125.412 124.832 0.580 RESID 136 (V): HA 4.606 4.606 4.405 0.201 RESID 136 (V): C 175.420 175.420 177.145 -1.725 RESID 136 (V): CA 58.382 58.382 62.379 -3.997 RESID 136 (V): CB 29.247 29.247 31.875 -2.628 RESID 136 (V): H 7.648 7.648 8.043 -0.395 RESID 137 (I): N 121.881 121.881 122.816 -0.935 RESID 137 (I): HA 4.433 4.433 4.454 -0.021 RESID 137 (I): C 173.906 173.906 175.423 -1.517 RESID 137 (I): CA 58.978 58.978 61.305 -2.327 RESID 137 (I): CB 36.196 36.196 38.266 -2.070 RESID 137 (I): H 9.139 9.139 8.518 0.621 RESID 138 (G): N 108.226 108.226 106.871 1.355 RESID 138 (G): CA 43.391 43.391 45.034 -1.643 RESID 138 (G): H 6.645 6.645 7.251 -0.606 RESID 139 (V): N 119.408 119.408 120.882 -1.474 RESID 139 (V): HA 5.357 5.357 4.803 0.554 RESID 139 (V): C 172.327 172.327 175.498 -3.171 RESID 139 (V): CA 58.267 58.267 61.332 -3.065 RESID 139 (V): CB 32.743 32.743 32.439 0.304 RESID 139 (V): H 8.092 8.092 8.533 -0.441 RESID 140 (A): N 127.415 127.415 130.853 -3.438 RESID 140 (A): HA 4.445 4.445 4.932 -0.487 RESID 140 (A): C 170.718 170.718 176.370 -5.652 RESID 140 (A): CA 48.900 48.900 50.925 -2.025 RESID 140 (A): CB 21.059 21.059 22.200 -1.141 RESID 140 (A): H 9.093 9.093 8.718 0.375 RESID 141 (R): N 119.287 119.287 118.632 0.655 RESID 141 (R): HA 2.487 2.487 5.424 -2.937 RESID 141 (R): C 173.375 173.375 175.710 -2.335 RESID 141 (R): CA 51.884 51.884 54.790 -2.906 RESID 141 (R): CB 28.684 28.684 33.883 -5.199 RESID 141 (R): H 7.620 7.620 8.473 -0.853 RESID 142 (D): N 125.999 125.999 120.277 5.722 RESID 142 (D): HA 3.724 3.724 4.121 -0.397 RESID 142 (D): C 169.292 169.292 175.425 -6.133 RESID 142 (D): CA 53.338 53.338 56.759 -3.421 RESID 142 (D): CB 36.677 36.677 40.815 -4.138 RESID 142 (D): H 9.482 9.482 8.982 0.500 RESID 143 (D): N 119.293 119.293 121.604 -2.311 RESID 143 (D): HA 4.306 4.306 4.461 -0.155 RESID 143 (D): C 175.686 175.686 175.622 0.064 RESID 143 (D): CA 48.905 48.905 53.858 -4.953 RESID 143 (D): CB 36.312 36.312 40.367 -4.055 RESID 143 (D): H 8.108 8.108 8.370 -0.262 RESID 144 (S): N 115.303 115.303 118.719 -3.416 RESID 144 (S): HA 3.740 3.740 4.457 -0.717 RESID 144 (S): C 172.925 172.925 174.572 -1.647 RESID 144 (S): CA 59.213 59.213 59.141 0.072 RESID 144 (S): CB 60.806 60.806 63.655 -2.849 RESID 144 (S): H 7.642 7.642 7.910 -0.268 RESID 145 (E): N 119.523 119.523 120.902 -1.379 RESID 145 (E): HA 4.306 4.306 4.116 0.190 RESID 145 (E): CA 52.039 52.039 55.702 -3.663 RESID 145 (E): CB 26.800 26.800 30.122 -3.322 RESID 145 (E): H 7.771 7.771 7.812 -0.041 RESID 146 (V): N 118.683 118.683 122.755 -4.072 RESID 146 (V): HA 2.941 2.941 3.432 -0.491 RESID 146 (V): C 174.591 174.591 176.412 -1.821 RESID 146 (V): CA 63.932 63.932 65.412 -1.480 RESID 146 (V): CB 29.047 29.047 31.642 -2.595 RESID 146 (V): H 6.352 6.352 7.669 -1.317 RESID 147 (D): N 119.312 119.312 115.600 3.712 RESID 147 (D): HA 4.055 4.055 4.366 -0.311 RESID 147 (D): C 174.783 174.783 176.619 -1.836 RESID 147 (D): CA 54.241 54.241 56.215 -1.974 RESID 147 (D): CB 37.233 37.233 40.652 -3.419 RESID 147 (D): H 8.370 8.370 8.477 -0.107 RESID 148 (K): N 119.342 119.342 115.049 4.293 RESID 148 (K): HA 3.937 3.937 4.488 -0.551 RESID 148 (K): C 176.384 176.384 178.509 -2.125 RESID 148 (K): CA 55.706 55.706 56.599 -0.893 RESID 148 (K): CB 29.511 29.511 32.653 -3.142 RESID 148 (K): H 7.040 7.040 7.408 -0.368 RESID 149 (W): N 118.258 118.258 121.247 -2.989 RESID 149 (W): HA 4.591 4.591 4.798 -0.207 RESID 149 (W): C 174.212 174.212 177.091 -2.879 RESID 149 (W): CA 53.745 53.745 56.440 -2.695 RESID 149 (W): CB 26.940 26.940 29.796 -2.856 RESID 149 (W): H 7.811 7.811 7.824 -0.013 RESID 150 (S): N 109.618 109.618 113.026 -3.408 RESID 150 (S): HA 4.234 4.234 4.836 -0.602 RESID 150 (S): C 170.189 170.189 173.218 -3.029 RESID 150 (S): CA 56.695 56.695 57.454 -0.759 RESID 150 (S): CB 61.935 61.935 63.455 -1.520 RESID 150 (S): H 7.793 7.793 7.667 0.126 N HA C CA CB H RESID 4 (K): 2.681 -0.295 -0.856 -2.183 -1.214 0.261 RESID 5 (K): 8.291 0.126 -0.862 -2.474 -3.809 1.691 RESID 6 (T): 11.457 0.330 -3.174 -1.556 -3.688 -0.006 RESID 7 (L): 4.885 -0.002 -3.899 -3.017 -4.919 -0.211 RESID 8 (I): 4.221 0.385 -3.007 -3.435 -2.320 1.111 RESID 9 (L): -0.954 0.908 -1.579 -4.090 1.188 0.520 RESID 10 (Y): -7.844 0.440 -7.899 -1.320 -1.870 -0.746 RESID 11 (Y): -5.698 -0.197 -5.411 -0.883 2.505 -1.150 RESID 12 (S): -6.889 0.554 -3.893 -4.359 0.793 -0.804 RESID 13 (W): 4.779 0.921 0.135 -1.623 -1.849 1.821 RESID 14 (S): 0.233 -0.203 -1.206 -4.407 -2.578 1.441 RESID 15 (G): 1.203 ----- ----- -0.729 ----- -0.816 RESID 16 (E): 8.125 -0.146 ----- -2.151 -3.457 2.925 RESID 17 (T): 9.608 -0.137 -2.953 -0.595 -4.496 2.744 RESID 18 (K): -1.628 -1.174 -4.301 -2.512 -2.704 -1.161 RESID 19 (K): -0.597 -0.197 ----- -2.053 -3.100 -0.662 RESID 20 (M): 3.953 0.137 -1.413 -1.885 -3.974 0.092 RESID 21 (A): 3.137 -1.546 -1.829 -0.996 -3.824 1.021 RESID 22 (E): -3.369 -0.150 -1.929 -2.894 -2.445 -0.220 RESID 23 (K): 3.263 -0.149 -1.714 -2.753 -2.766 0.262 RESID 24 (I): 5.602 -0.418 -2.909 -1.068 -2.769 0.668 RESID 25 (N): 0.401 -0.117 -3.703 -4.146 -0.584 -0.112 RESID 26 (S): -1.940 -0.148 -3.399 -2.988 -2.479 -0.528 RESID 27 (E): 0.699 -0.120 -3.591 -2.868 -3.654 -0.188 RESID 28 (I): 0.016 0.135 -3.404 -3.269 -3.425 -0.112 RESID 29 (K): 8.318 -0.130 -2.264 -1.736 -3.583 0.071 RESID 30 (D): 0.200 -0.169 -3.886 -0.768 -2.607 0.306 RESID 31 (S): -1.842 0.246 -3.474 -3.327 -2.230 -0.198 RESID 32 (E): 2.394 0.171 -3.899 -2.412 -1.704 -0.278 RESID 33 (L): 5.056 0.883 -2.187 -2.513 -0.205 0.193 RESID 34 (K): 2.567 -0.139 -4.637 -2.574 -2.968 0.561 RESID 35 (E): 3.479 -1.658 -2.458 -1.847 -4.216 -0.273 RESID 36 (V): 5.040 -0.515 -3.633 -1.911 -3.126 0.381 RESID 37 (K): 0.822 0.399 -2.073 -3.466 -0.469 -0.624 RESID 38 (V): -5.097 0.276 -2.385 -2.997 -0.691 0.082 RESID 39 (S): 2.025 -0.250 -1.042 -3.018 -3.308 0.344 RESID 40 (E): 6.093 -0.143 -2.955 -1.399 -3.483 0.643 RESID 41 (G): 0.449 ----- -3.437 -3.710 ----- -0.171 RESID 42 (T): 3.383 -0.276 -2.430 -0.668 -3.625 -0.331 RESID 43 (F): 0.979 0.480 -3.412 -5.190 -4.920 0.394 RESID 44 (D): 1.963 0.093 ----- -3.448 2.983 -0.862 RESID 45 (A): 4.545 -0.202 -1.782 -1.645 -1.342 0.067 RESID 46 (D): 2.196 0.223 -1.706 -2.497 -0.714 1.487 RESID 47 (M): 10.482 -1.250 -3.804 0.342 -4.797 1.184 RESID 48 (Y): 3.814 -0.752 ----- -0.153 -4.001 -0.374 RESID 49 (K): 0.986 -0.008 ----- -3.041 -2.629 -0.058 RESID 50 (T): 8.985 -0.613 ----- 0.418 -2.343 -0.159 RESID 51 (S): -3.617 -0.209 ----- -3.784 -3.027 0.076 RESID 52 (D): -2.237 -0.157 ----- -2.721 -3.237 -0.111 RESID 53 (I): 2.171 0.164 -2.653 -3.086 -1.188 0.028 RESID 54 (A): 0.548 0.213 -2.139 -3.010 -2.639 0.483 RESID 55 (L): -2.464 -0.066 -1.753 -2.696 -2.603 0.274 RESID 56 (D): 1.289 0.171 -1.698 -2.778 -2.640 -0.162 RESID 57 (Q): 5.141 -0.115 -1.699 -2.886 -5.161 -0.129 RESID 58 (I): 1.823 -0.943 -1.201 0.042 -3.071 0.621 RESID 59 (Q): -3.226 -0.098 -3.095 -3.143 -2.441 0.036 RESID 60 (G): 0.749 ----- -3.063 -2.442 ----- -0.848 RESID 61 (N): -0.165 -0.201 -3.483 -2.403 -2.645 -0.173 RESID 62 (K): -0.394 -0.411 -3.163 -3.340 -0.978 -0.345 RESID 63 (D): 0.105 -0.235 -0.885 -2.624 -3.454 -0.218 RESID 64 (F): 4.561 -1.222 ----- 1.821 -3.568 1.047 RESID 65 (P): ----- -0.370 -2.145 -2.713 -4.223 ----- RESID 66 (E): 2.569 -0.540 -1.365 -1.796 -4.912 -0.491 RESID 67 (I): -1.646 0.399 -2.563 -2.891 -2.537 0.087 RESID 68 (Q): 0.134 0.095 -3.882 -2.671 -1.773 0.272 RESID 69 (L): 5.143 0.136 -4.135 -3.323 -0.153 0.330 RESID 70 (D): 1.329 -0.351 -3.247 -1.940 -3.203 -0.097 RESID 71 (N): -0.909 -0.426 -2.740 -1.562 -3.360 -0.057 RESID 72 (I): -0.474 -0.266 -2.765 -3.040 -2.500 -0.477 RESID 73 (D): -2.777 0.168 -2.325 -5.481 -3.766 -0.236 RESID 74 (Y): -0.765 -0.822 -3.679 -0.218 -3.788 -0.566 RESID 75 (N): -6.711 0.171 -2.946 -2.032 -2.791 -0.748 RESID 76 (N): 1.461 -0.187 -3.478 -2.181 -3.440 -0.114 RESID 77 (Y): -1.508 -0.265 -4.492 -2.834 -2.264 0.237 RESID 78 (D): -1.956 0.041 -2.742 -2.560 -1.395 0.112 RESID 79 (L): 5.385 -0.224 -3.575 -2.711 -3.661 -0.014 RESID 80 (I): 2.211 0.373 -3.361 -2.700 -1.496 -0.270 RESID 81 (L): -2.448 0.296 -3.227 -5.575 -2.014 0.455 RESID 82 (I): 1.580 -0.495 -1.918 -2.424 -5.029 0.194 RESID 83 (G): 12.291 ----- ----- -2.960 ----- 1.597 RESID 84 (S): 2.140 0.570 ----- -3.966 -0.575 0.525 RESID 85 (P): ----- 0.781 -0.654 -3.519 -1.858 ----- RESID 86 (V): -1.319 -0.458 -3.147 -1.091 -2.791 -0.277 RESID 87 (W): 3.463 -0.008 -3.379 -7.088 -3.974 0.764 RESID 88 (S): 6.257 0.488 -3.315 -5.372 -4.712 1.406 RESID 89 (G): 14.127 ----- ----- -2.234 ----- -1.844 RESID 90 (Y): 1.759 -0.691 ----- -0.639 -1.504 1.021 RESID 91 (P): ----- 0.312 -5.611 -3.825 -6.537 ----- RESID 92 (A): -0.428 -0.441 -0.179 -1.534 -2.838 -0.873 RESID 93 (T): -0.532 ----- ----- ----- -4.248 -1.009 RESID 94 (P): ----- -0.545 -4.384 -2.070 -2.655 ----- RESID 95 (I): -7.208 -0.411 -3.827 -4.856 -4.796 -0.153 RESID 96 (K): 1.588 -0.968 -4.049 -2.891 -3.172 -1.565 RESID 97 (T): -0.602 -0.228 -3.156 -2.751 -2.763 -1.535 RESID 98 (L): -2.500 -0.562 -2.410 -1.958 -1.842 0.103 RESID 99 (L): 0.346 -0.213 -1.215 -2.939 -2.232 -0.053 RESID 100 (D): 0.602 -0.115 -2.726 -2.630 -3.506 0.055 RESID 101 (Q): -0.936 0.092 -3.605 -3.835 -3.504 -0.115 RESID 102 (M): 4.592 -1.031 -4.233 -1.771 -0.784 -0.557 RESID 103 (K): -6.404 0.007 -3.275 -2.914 -2.643 -0.964 RESID 104 (N): -0.112 0.198 -3.668 -3.679 -2.380 0.372 RESID 105 (Y): 0.190 0.307 ----- -4.176 -3.027 0.200 RESID 106 (R): 1.605 -0.143 ----- -1.796 -3.741 0.816 RESID 107 (G): ----- ----- ----- -2.005 ----- ----- RESID 108 (E): -4.446 0.104 -1.553 -2.860 -1.306 -1.089 RESID 109 (V): 2.044 0.395 -3.336 -3.601 -2.015 0.924 RESID 110 (A): -1.269 -0.384 -2.509 -2.195 -3.988 0.608 RESID 111 (S): -4.460 0.438 -3.028 -5.670 -1.969 -0.498 RESID 112 (F): 3.551 0.849 -4.096 -5.745 -0.569 -0.232 RESID 113 (F): -1.646 0.983 -1.932 -5.642 -4.911 -0.776 RESID 114 (T): -5.356 0.316 -3.123 -4.308 -1.673 -0.277 RESID 115 (S): -5.708 1.065 -3.021 -2.688 -1.413 0.454 RESID 116 (A): 0.354 0.592 -1.912 -3.057 -2.383 0.320 RESID 117 (G): 0.392 ----- -1.577 -1.423 ----- 1.068 RESID 118 (T): 3.997 0.101 -2.015 -2.386 -0.954 1.962 RESID 119 (N): -5.341 0.306 -2.900 -2.299 -2.863 0.044 RESID 120 (H): 1.569 -0.730 -2.152 -4.050 -3.508 -0.484 RESID 121 (K): -0.639 -0.278 -2.031 -1.026 -2.657 0.235 RESID 122 (A): -0.685 -0.517 -4.355 -3.468 -2.426 -0.026 RESID 123 (Y): 2.351 -0.887 -3.201 -0.309 -2.696 -0.539 RESID 124 (V): -1.203 0.029 -2.523 -1.044 -1.131 0.960 RESID 125 (S): -2.100 -0.111 -2.140 -2.970 -3.597 -0.115 RESID 126 (H): -2.306 -0.299 -4.792 -3.947 -3.648 -0.274 RESID 127 (F): 0.553 -0.986 -3.591 -0.254 -3.244 0.535 RESID 128 (N): -2.033 -0.064 -2.832 -2.316 -2.102 -0.433 RESID 129 (E): 0.149 -0.024 -1.107 -2.227 -2.415 -0.300 RESID 130 (W): 3.204 -0.252 -1.229 -2.955 -3.577 0.605 RESID 131 (A): 1.510 -0.446 -3.326 -2.612 -2.988 0.976 RESID 132 (D): -2.693 -0.199 -3.003 -1.021 -2.411 -0.709 RESID 133 (G): 3.099 ----- -1.114 -2.326 ----- -0.020 RESID 134 (L): 1.617 -0.172 -1.533 -2.413 -4.968 0.465 RESID 135 (N): -2.326 -0.074 -3.787 -4.125 -4.432 -0.286 RESID 136 (V): 0.580 0.201 -1.725 -3.997 -2.628 -0.395 RESID 137 (I): -0.935 -0.021 -1.517 -2.327 -2.070 0.621 RESID 138 (G): 1.355 ----- ----- -1.643 ----- -0.606 RESID 139 (V): -1.474 0.554 -3.171 -3.065 0.304 -0.441 RESID 140 (A): -3.438 -0.487 -5.652 -2.025 -1.141 0.375 RESID 141 (R): 0.655 -2.937 -2.335 -2.906 -5.199 -0.853 RESID 142 (D): 5.722 -0.397 -6.133 -3.421 -4.138 0.500 RESID 143 (D): -2.311 -0.155 0.064 -4.953 -4.055 -0.262 RESID 144 (S): -3.416 -0.717 -1.647 0.072 -2.849 -0.268 RESID 145 (E): -1.379 0.190 ----- -3.663 -3.322 -0.041 RESID 146 (V): -4.072 -0.491 -1.821 -1.480 -2.595 -1.317 RESID 147 (D): 3.712 -0.311 -1.836 -1.974 -3.419 -0.107 RESID 148 (K): 4.293 -0.551 -2.125 -0.893 -3.142 -0.368 RESID 149 (W): -2.989 -0.207 -2.879 -2.695 -2.856 -0.013 RESID 150 (S): -3.408 -0.602 -3.029 -0.759 -1.520 0.126 DATA CS_STAT_INFO N RMS: 3.980 ppm Count: 143 Average Difference: -0.835 +/- 3.905 ppm DATA CS_STAT_INFO HA RMS: 0.554 ppm Count: 138 Average Difference: 0.140 +/- 0.538 ppm DATA CS_STAT_INFO C RMS: 3.053 ppm Count: 127 Average Difference: 2.788 +/- 1.249 ppm DATA CS_STAT_INFO CA RMS: 2.921 ppm Count: 147 Average Difference: 2.583 +/- 1.368 ppm DATA CS_STAT_INFO CB RMS: 3.056 ppm Count: 139 Average Difference: 2.691 +/- 1.453 ppm DATA CS_STAT_INFO HN RMS: 0.748 ppm Count: 143 Average Difference: -0.051 +/- 0.749 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.638 125.638 124.440 1.198 RESID 3 (A): HA 4.365 4.365 4.466 -0.101 RESID 3 (A): CA 49.298 49.298 52.866 -3.568 RESID 3 (A): CB 16.859 16.859 19.474 -2.615 RESID 3 (A): H 8.325 8.325 8.364 -0.039 RESID 4 (K): N 121.813 121.813 122.871 -1.058 RESID 4 (K): HA 4.227 4.227 4.640 -0.413 RESID 4 (K): C 174.574 174.574 174.275 0.299 RESID 4 (K): CA 53.781 53.781 55.300 -1.518 RESID 4 (K): CB 31.490 31.490 34.676 -3.186 RESID 4 (K): H 8.486 8.486 8.067 0.419 RESID 5 (K): N 129.722 129.722 122.512 7.210 RESID 5 (K): HA 4.518 4.518 4.578 -0.060 RESID 5 (K): C 174.720 174.720 174.558 0.162 RESID 5 (K): CA 54.722 54.722 55.977 -1.255 RESID 5 (K): CB 29.785 29.785 36.213 -6.428 RESID 5 (K): H 10.015 10.015 8.485 1.530 RESID 6 (T): N 126.254 126.254 116.715 9.539 RESID 6 (T): HA 5.654 5.654 5.165 0.489 RESID 6 (T): C 169.926 169.926 173.350 -3.424 RESID 6 (T): CA 60.598 60.598 61.981 -1.383 RESID 6 (T): CB 68.041 68.041 70.139 -2.098 RESID 6 (T): H 8.538 8.538 8.611 -0.073 RESID 7 (L): N 130.775 130.775 128.410 2.365 RESID 7 (L): HA 4.594 4.594 4.654 -0.060 RESID 7 (L): C 170.404 170.404 174.206 -3.802 RESID 7 (L): CA 49.933 49.933 53.282 -3.349 RESID 7 (L): CB 40.728 40.728 43.926 -3.198 RESID 7 (L): H 8.575 8.575 8.090 0.485 RESID 8 (I): N 127.242 127.242 123.212 4.030 RESID 8 (I): HA 4.848 4.848 4.398 0.450 RESID 8 (I): C 170.936 170.936 174.127 -3.191 RESID 8 (I): CA 57.252 57.252 60.175 -2.923 RESID 8 (I): CB 36.935 36.935 39.752 -2.817 RESID 8 (I): H 9.217 9.217 8.269 0.948 RESID 9 (L): N 127.183 127.183 127.684 -0.501 RESID 9 (L): HA 5.694 5.694 4.738 0.956 RESID 9 (L): C 173.824 173.824 175.027 -1.203 RESID 9 (L): CA 49.839 49.839 54.137 -4.298 RESID 9 (L): CB 43.963 43.963 43.708 0.256 RESID 9 (L): H 9.248 9.248 8.434 0.814 RESID 10 (Y): N 113.330 113.330 120.194 -6.864 RESID 10 (Y): HA 5.514 5.514 5.603 -0.089 RESID 10 (Y): C 167.898 167.898 173.946 -6.048 RESID 10 (Y): CA 52.875 52.875 53.195 -0.320 RESID 10 (Y): CB 38.436 38.436 40.484 -2.048 RESID 10 (Y): H 7.306 7.306 8.020 -0.714 RESID 11 (Y): N 121.297 121.297 121.418 -0.121 RESID 11 (Y): HA 4.762 4.762 5.061 -0.299 RESID 11 (Y): C 169.698 169.698 175.103 -5.405 RESID 11 (Y): CA 54.047 54.047 55.699 -1.652 RESID 11 (Y): CB 40.538 40.538 42.051 -1.513 RESID 11 (Y): H 7.891 7.891 8.595 -0.704 RESID 12 (S): N 117.763 117.763 119.556 -1.793 RESID 12 (S): HA 4.679 4.679 4.464 0.215 RESID 12 (S): C 170.075 170.075 172.943 -2.868 RESID 12 (S): CA 53.619 53.619 56.180 -2.561 RESID 12 (S): CB 62.847 62.847 65.103 -2.256 RESID 12 (S): H 7.557 7.557 7.944 -0.387 RESID 13 (W): N 135.232 135.232 128.000 7.232 RESID 13 (W): HA 4.636 4.636 4.098 0.538 RESID 13 (W): C 175.708 175.708 176.124 -0.416 RESID 13 (W): CA 58.116 58.116 60.246 -2.130 RESID 13 (W): CB 27.635 27.635 29.952 -2.317 RESID 13 (W): H 9.755 9.755 8.610 1.145 RESID 14 (S): N 113.789 113.789 111.842 1.947 RESID 14 (S): HA 4.223 4.223 4.371 -0.148 RESID 14 (S): C 172.747 172.747 173.822 -1.075 RESID 14 (S): CA 53.828 53.828 57.946 -4.118 RESID 14 (S): CB 60.037 60.037 62.420 -2.383 RESID 14 (S): H 10.026 10.026 7.638 2.388 RESID 15 (G): N 110.489 110.489 110.793 -0.304 RESID 15 (G): CA 44.659 44.659 46.154 -1.495 RESID 15 (G): H 7.391 7.391 8.048 -0.657 RESID 16 (E): N 129.005 129.005 121.113 7.892 RESID 16 (E): HA 4.063 4.063 3.996 0.067 RESID 16 (E): CA 56.761 56.761 59.421 -2.660 RESID 16 (E): CB 26.412 26.412 29.583 -3.171 RESID 16 (E): H 11.550 11.550 8.619 2.931 RESID 17 (T): N 123.016 123.016 112.193 10.823 RESID 17 (T): HA 4.035 4.035 4.171 -0.136 RESID 17 (T): C 173.360 173.360 175.279 -1.919 RESID 17 (T): CA 64.303 64.303 63.742 0.561 RESID 17 (T): CB 63.999 63.999 68.576 -4.577 RESID 17 (T): H 11.293 11.293 8.337 2.956 RESID 18 (K): N 120.156 120.156 120.504 -0.348 RESID 18 (K): HA 2.856 2.856 4.023 -1.167 RESID 18 (K): C 173.901 173.901 177.272 -3.371 RESID 18 (K): CA 56.834 56.834 58.284 -1.450 RESID 18 (K): CB 29.481 29.481 32.592 -3.111 RESID 18 (K): H 6.940 6.940 7.293 -0.353 RESID 19 (K): N 117.237 117.237 119.080 -1.843 RESID 19 (K): HA 3.923 3.923 4.067 -0.144 RESID 19 (K): CA 56.324 56.324 58.818 -2.494 RESID 19 (K): CB 29.361 29.361 32.312 -2.951 RESID 19 (K): H 7.212 7.212 7.475 -0.263 RESID 20 (M): N 119.268 119.268 117.550 1.718 RESID 20 (M): HA 4.413 4.413 4.349 0.064 RESID 20 (M): C 173.625 173.625 174.601 -0.976 RESID 20 (M): CA 52.261 52.261 53.917 -1.656 RESID 20 (M): CB 26.680 26.680 30.429 -3.749 RESID 20 (M): H 7.600 7.600 7.835 -0.235 RESID 21 (A): N 123.669 123.669 120.585 3.084 RESID 21 (A): HA 3.482 3.482 4.378 -0.896 RESID 21 (A): C 176.628 176.628 178.523 -1.895 RESID 21 (A): CA 52.374 52.374 52.886 -0.512 RESID 21 (A): CB 16.495 16.495 19.515 -3.019 RESID 21 (A): H 8.738 8.738 7.835 0.903 RESID 22 (E): N 117.242 117.242 120.720 -3.478 RESID 22 (E): HA 3.673 3.673 3.907 -0.234 RESID 22 (E): C 176.698 176.698 179.167 -2.469 RESID 22 (E): CA 56.540 56.540 59.700 -3.160 RESID 22 (E): CB 26.434 26.434 29.366 -2.932 RESID 22 (E): H 7.959 7.959 8.250 -0.291 RESID 23 (K): N 123.302 123.302 119.323 3.979 RESID 23 (K): HA 3.821 3.821 4.037 -0.216 RESID 23 (K): C 177.389 177.389 179.006 -1.617 RESID 23 (K): CA 56.922 56.922 59.580 -2.658 RESID 23 (K): CB 29.514 29.514 32.090 -2.575 RESID 23 (K): H 7.703 7.703 7.427 0.276 RESID 24 (I): N 122.208 122.208 117.874 4.334 RESID 24 (I): HA 3.283 3.283 3.702 -0.419 RESID 24 (I): C 174.934 174.934 177.734 -2.800 RESID 24 (I): CA 63.292 63.292 65.045 -1.753 RESID 24 (I): CB 34.738 34.738 37.723 -2.985 RESID 24 (I): H 8.535 8.535 8.004 0.531 RESID 25 (N): N 118.640 118.640 118.321 0.319 RESID 25 (N): HA 4.227 4.227 4.452 -0.225 RESID 25 (N): C 173.530 173.530 176.856 -3.326 RESID 25 (N): CA 52.211 52.211 56.419 -4.208 RESID 25 (N): CB 38.104 38.104 38.939 -0.835 RESID 25 (N): H 8.317 8.317 8.648 -0.331 RESID 26 (S): N 111.990 111.990 114.887 -2.897 RESID 26 (S): HA 4.153 4.153 4.329 -0.176 RESID 26 (S): C 172.110 172.110 175.631 -3.521 RESID 26 (S): CA 57.905 57.905 61.123 -3.217 RESID 26 (S): CB 60.655 60.655 63.416 -2.761 RESID 26 (S): H 7.369 7.369 7.990 -0.621 RESID 27 (E): N 120.201 120.201 120.158 0.043 RESID 27 (E): HA 4.101 4.101 4.148 -0.047 RESID 27 (E): C 173.673 173.673 177.577 -3.904 RESID 27 (E): CA 54.235 54.235 58.023 -3.788 RESID 27 (E): CB 26.601 26.601 30.218 -3.617 RESID 27 (E): H 7.451 7.451 8.075 -0.624 RESID 28 (I): N 118.762 118.762 118.748 0.014 RESID 28 (I): HA 4.199 4.199 3.963 0.236 RESID 28 (I): C 172.487 172.487 176.106 -3.619 RESID 28 (I): CA 57.732 57.732 61.795 -4.063 RESID 28 (I): CB 35.738 35.738 38.849 -3.111 RESID 28 (I): H 7.255 7.255 7.674 -0.419 RESID 29 (K): N 130.563 130.563 122.492 8.071 RESID 29 (K): HA 4.002 4.002 4.227 -0.225 RESID 29 (K): C 174.386 174.386 177.415 -3.029 RESID 29 (K): CA 55.535 55.535 56.656 -1.121 RESID 29 (K): CB 29.586 29.586 32.507 -2.921 RESID 29 (K): H 8.564 8.564 8.570 -0.006 RESID 30 (D): N 119.357 119.357 119.418 -0.061 RESID 30 (D): HA 4.402 4.402 4.600 -0.198 RESID 30 (D): C 172.570 172.570 176.258 -3.688 RESID 30 (D): CA 53.436 53.436 54.716 -1.280 RESID 30 (D): CB 36.744 36.744 38.499 -1.756 RESID 30 (D): H 8.920 8.920 8.700 0.220 RESID 31 (S): N 114.019 114.019 115.410 -1.391 RESID 31 (S): HA 4.782 4.782 4.457 0.325 RESID 31 (S): C 171.150 171.150 174.353 -3.203 RESID 31 (S): CA 55.551 55.551 58.409 -2.858 RESID 31 (S): CB 62.259 62.259 64.799 -2.540 RESID 31 (S): H 8.006 8.006 8.104 -0.098 RESID 32 (E): N 121.455 121.455 118.819 2.636 RESID 32 (E): HA 4.740 4.740 4.509 0.231 RESID 32 (E): C 171.185 171.185 174.604 -3.419 RESID 32 (E): CA 52.081 52.081 55.331 -3.250 RESID 32 (E): CB 30.827 30.827 31.681 -0.854 RESID 32 (E): H 8.145 8.145 8.297 -0.152 RESID 33 (L): N 126.176 126.176 121.207 4.969 RESID 33 (L): HA 5.306 5.306 4.618 0.688 RESID 33 (L): C 173.365 173.365 175.292 -1.927 RESID 33 (L): CA 51.440 51.440 54.552 -3.112 RESID 33 (L): CB 43.635 43.635 44.034 -0.399 RESID 33 (L): H 8.589 8.589 8.320 0.269 RESID 34 (K): N 127.200 127.200 125.982 1.218 RESID 34 (K): HA 4.596 4.596 4.819 -0.223 RESID 34 (K): C 169.622 169.622 174.429 -4.807 RESID 34 (K): CA 52.329 52.329 54.165 -1.836 RESID 34 (K): CB 34.200 34.200 36.357 -2.157 RESID 34 (K): H 9.380 9.380 8.914 0.466 RESID 35 (E): N 122.324 122.324 120.973 1.351 RESID 35 (E): HA 3.333 3.333 5.473 -2.140 RESID 35 (E): C 172.734 172.734 175.932 -3.198 RESID 35 (E): CA 52.612 52.612 54.665 -2.053 RESID 35 (E): CB 29.319 29.319 33.278 -3.959 RESID 35 (E): H 8.094 8.094 8.493 -0.399 RESID 36 (V): N 126.781 126.781 123.448 3.333 RESID 36 (V): HA 3.839 3.839 4.499 -0.660 RESID 36 (V): C 171.482 171.482 175.224 -3.742 RESID 36 (V): CA 59.405 59.405 61.331 -1.926 RESID 36 (V): CB 29.348 29.348 33.611 -4.263 RESID 36 (V): H 8.660 8.660 9.132 -0.472 RESID 37 (K): N 126.065 126.065 119.400 6.665 RESID 37 (K): HA 4.965 4.965 4.606 0.359 RESID 37 (K): C 173.187 173.187 175.078 -1.891 RESID 37 (K): CA 52.280 52.280 54.957 -2.677 RESID 37 (K): CB 32.921 32.921 35.996 -3.075 RESID 37 (K): H 7.809 7.809 8.289 -0.480 RESID 38 (V): N 111.020 111.020 115.759 -4.739 RESID 38 (V): HA 4.824 4.824 4.356 0.468 RESID 38 (V): C 173.604 173.604 175.378 -1.774 RESID 38 (V): CA 56.383 56.383 59.701 -3.318 RESID 38 (V): CB 32.376 32.376 33.874 -1.498 RESID 38 (V): H 8.305 8.305 8.094 0.211 RESID 39 (S): N 117.887 117.887 116.188 1.699 RESID 39 (S): HA 4.183 4.183 4.330 -0.147 RESID 39 (S): C 173.538 173.538 174.865 -1.327 RESID 39 (S): CA 56.279 56.279 58.420 -2.141 RESID 39 (S): CB 60.537 60.537 64.010 -3.473 RESID 39 (S): H 8.847 8.847 8.204 0.643 RESID 40 (E): N 126.316 126.316 123.157 3.159 RESID 40 (E): HA 4.154 4.154 4.183 -0.029 RESID 40 (E): C 174.586 174.586 176.736 -2.150 RESID 40 (E): CA 55.812 55.812 57.582 -1.770 RESID 40 (E): CB 26.720 26.720 29.616 -2.896 RESID 40 (E): H 9.049 9.049 8.684 0.365 RESID 41 (G): N 112.494 112.494 114.795 -2.301 RESID 41 (G): C 171.994 171.994 175.510 -3.516 RESID 41 (G): CA 42.462 42.462 45.885 -3.423 RESID 41 (G): H 8.780 8.780 8.852 -0.072 RESID 42 (T): N 118.631 118.631 114.925 3.706 RESID 42 (T): HA 3.582 3.582 3.716 -0.134 RESID 42 (T): C 171.225 171.225 174.041 -2.816 RESID 42 (T): CA 64.104 64.104 65.132 -1.028 RESID 42 (T): CB 65.914 65.914 68.721 -2.807 RESID 42 (T): H 7.737 7.737 7.492 0.245 RESID 43 (F): N 116.279 116.279 115.845 0.434 RESID 43 (F): HA 5.020 5.020 4.935 0.085 RESID 43 (F): C 170.141 170.141 173.648 -3.507 RESID 43 (F): CA 52.472 52.472 56.153 -3.681 RESID 43 (F): CB 37.385 37.385 42.062 -4.677 RESID 43 (F): H 8.114 8.114 7.539 0.575 RESID 44 (D): N 121.513 121.513 119.252 2.261 RESID 44 (D): HA 4.851 4.851 4.991 -0.140 RESID 44 (D): CA 50.212 50.212 53.296 -3.084 RESID 44 (D): CB 44.385 44.385 44.199 0.186 RESID 44 (D): H 7.774 7.774 8.926 -1.152 RESID 45 (A): N 125.663 125.663 120.826 4.837 RESID 45 (A): HA 4.211 4.211 4.814 -0.603 RESID 45 (A): C 175.139 175.139 176.803 -1.664 RESID 45 (A): CA 51.436 51.436 51.934 -0.498 RESID 45 (A): CB 16.232 16.232 20.867 -4.635 RESID 45 (A): H 8.324 8.324 8.494 -0.170 RESID 46 (D): N 119.288 119.288 121.064 -1.776 RESID 46 (D): HA 4.825 4.825 4.580 0.245 RESID 46 (D): C 175.013 175.013 177.607 -2.594 RESID 46 (D): CA 51.161 51.161 54.652 -3.491 RESID 46 (D): CB 41.233 41.233 42.559 -1.326 RESID 46 (D): H 9.618 9.618 8.290 1.328 RESID 47 (M): N 127.347 127.347 123.737 3.610 RESID 47 (M): HA 3.456 3.456 4.181 -0.726 RESID 47 (M): C 173.605 173.605 176.936 -3.331 RESID 47 (M): CA 56.699 56.699 57.875 -1.176 RESID 47 (M): CB 29.930 29.930 32.285 -2.355 RESID 47 (M): H 9.178 9.178 8.375 0.803 RESID 48 (Y): N 121.040 121.040 116.902 4.138 RESID 48 (Y): HA 3.872 3.872 4.278 -0.406 RESID 48 (Y): CA 58.712 58.712 60.654 -1.942 RESID 48 (Y): CB 33.638 33.638 36.719 -3.081 RESID 48 (Y): H 7.881 7.881 7.568 0.313 RESID 49 (K): N 121.754 121.754 120.448 1.306 RESID 49 (K): HA 4.105 4.105 4.153 -0.048 RESID 49 (K): CA 56.385 56.385 59.258 -2.873 RESID 49 (K): CB 29.164 29.164 31.997 -2.833 RESID 49 (K): H 8.365 8.365 7.796 0.569 RESID 50 (T): N 117.557 117.557 110.029 7.528 RESID 50 (T): HA 3.586 3.586 4.144 -0.558 RESID 50 (T): CA 65.634 65.634 64.535 1.099 RESID 50 (T): CB 65.904 65.904 67.703 -1.799 RESID 50 (T): H 8.007 8.007 8.114 -0.107 RESID 51 (S): N 115.110 115.110 118.405 -3.295 RESID 51 (S): HA 3.974 3.974 4.042 -0.068 RESID 51 (S): CA 59.042 59.042 62.339 -3.297 RESID 51 (S): CB 59.835 59.835 62.989 -3.154 RESID 51 (S): H 7.606 7.606 7.466 0.140 RESID 52 (D): N 119.713 119.713 121.021 -1.308 RESID 52 (D): HA 4.308 4.308 4.574 -0.266 RESID 52 (D): CA 54.526 54.526 56.971 -2.445 RESID 52 (D): CB 37.688 37.688 40.945 -3.257 RESID 52 (D): H 7.552 7.552 7.781 -0.229 RESID 53 (I): N 121.982 121.982 119.974 2.008 RESID 53 (I): HA 3.722 3.722 3.753 -0.031 RESID 53 (I): C 175.325 175.325 177.665 -2.340 RESID 53 (I): CA 62.544 62.544 65.797 -3.253 RESID 53 (I): CB 36.699 36.699 38.242 -1.544 RESID 53 (I): H 7.815 7.815 8.320 -0.505 RESID 54 (A): N 121.552 121.552 122.603 -1.051 RESID 54 (A): HA 4.317 4.317 4.516 -0.199 RESID 54 (A): C 177.475 177.475 179.750 -2.275 RESID 54 (A): CA 52.022 52.022 54.824 -2.801 RESID 54 (A): CB 15.984 15.984 18.787 -2.803 RESID 54 (A): H 8.332 8.332 7.623 0.709 RESID 55 (L): N 117.176 117.176 118.977 -1.801 RESID 55 (L): HA 3.934 3.934 3.831 0.103 RESID 55 (L): C 176.532 176.532 178.427 -1.895 RESID 55 (L): CA 55.331 55.331 57.892 -2.561 RESID 55 (L): CB 38.428 38.428 40.972 -2.544 RESID 55 (L): H 8.195 8.195 8.024 0.171 RESID 56 (D): N 120.056 120.056 119.273 0.783 RESID 56 (D): HA 4.467 4.467 4.289 0.178 RESID 56 (D): C 176.585 176.585 178.919 -2.334 RESID 56 (D): CA 54.550 54.550 57.682 -3.132 RESID 56 (D): CB 38.305 38.305 40.269 -1.964 RESID 56 (D): H 7.806 7.806 7.794 0.012 RESID 57 (Q): N 120.020 120.020 119.069 0.951 RESID 57 (Q): HA 4.123 4.123 4.269 -0.146 RESID 57 (Q): C 175.689 175.689 178.935 -3.246 RESID 57 (Q): CA 54.405 54.405 58.505 -4.100 RESID 57 (Q): CB 23.769 23.769 28.888 -5.119 RESID 57 (Q): H 7.661 7.661 7.581 0.080 RESID 58 (I): N 120.644 120.644 120.720 -0.076 RESID 58 (I): HA 3.576 3.576 3.193 0.383 RESID 58 (I): C 176.237 176.237 177.554 -1.317 RESID 58 (I): CA 62.506 62.506 64.052 -1.546 RESID 58 (I): CB 36.029 36.029 37.672 -1.643 RESID 58 (I): H 8.228 8.228 8.396 -0.168 RESID 59 (Q): N 115.498 115.498 117.019 -1.521 RESID 59 (Q): HA 4.142 4.142 4.165 -0.023 RESID 59 (Q): C 173.781 173.781 176.643 -2.862 RESID 59 (Q): CA 53.982 53.982 56.184 -2.202 RESID 59 (Q): CB 26.611 26.611 29.516 -2.905 RESID 59 (Q): H 8.331 8.331 7.748 0.583 RESID 60 (G): N 106.623 106.623 106.423 0.200 RESID 60 (G): C 172.068 172.068 175.294 -3.226 RESID 60 (G): CA 42.873 42.873 45.278 -2.405 RESID 60 (G): H 7.611 7.611 7.671 -0.060 RESID 61 (N): N 117.691 117.691 118.297 -0.606 RESID 61 (N): HA 4.544 4.544 4.507 0.037 RESID 61 (N): C 171.946 171.946 175.982 -4.036 RESID 61 (N): CA 51.569 51.569 54.759 -3.190 RESID 61 (N): CB 36.360 36.360 39.087 -2.727 RESID 61 (N): H 8.151 8.151 8.220 -0.069 RESID 62 (K): N 118.289 118.289 118.621 -0.332 RESID 62 (K): HA 4.328 4.328 4.669 -0.341 RESID 62 (K): C 171.773 171.773 175.224 -3.451 RESID 62 (K): CA 51.296 51.296 54.825 -3.529 RESID 62 (K): CB 34.683 34.683 35.813 -1.130 RESID 62 (K): H 7.242 7.242 7.817 -0.575 RESID 63 (D): N 119.888 119.888 121.088 -1.200 RESID 63 (D): HA 4.416 4.416 4.701 -0.285 RESID 63 (D): C 174.476 174.476 176.583 -2.107 RESID 63 (D): CA 51.461 51.461 54.224 -2.764 RESID 63 (D): CB 38.515 38.515 41.481 -2.966 RESID 63 (D): H 8.230 8.230 8.427 -0.197 RESID 64 (F): N 119.789 119.789 117.615 2.174 RESID 64 (F): HA 3.816 3.816 4.648 -0.832 RESID 64 (F): CA 56.250 56.250 54.903 1.347 RESID 64 (F): CB 35.034 35.034 37.184 -2.150 RESID 64 (F): H 8.428 8.428 8.530 -0.102 RESID 65 (P): HA 4.313 4.313 4.422 -0.109 RESID 65 (P): C 173.975 173.975 174.788 -0.813 RESID 65 (P): CA 60.056 60.056 62.676 -2.620 RESID 65 (P): CB 29.520 29.520 32.626 -3.106 RESID 66 (E): N 121.326 121.326 117.398 3.928 RESID 66 (E): HA 4.233 4.233 4.285 -0.052 RESID 66 (E): C 173.978 173.978 174.482 -0.504 RESID 66 (E): CA 53.531 53.531 54.702 -1.171 RESID 66 (E): CB 27.700 27.700 31.848 -4.148 RESID 66 (E): H 8.225 8.225 8.489 -0.264 RESID 67 (I): N 113.897 113.897 113.894 0.003 RESID 67 (I): HA 5.169 5.169 4.893 0.276 RESID 67 (I): C 172.791 172.791 175.292 -2.501 RESID 67 (I): CA 56.275 56.275 58.864 -2.589 RESID 67 (I): CB 39.016 39.016 41.503 -2.487 RESID 67 (I): H 8.366 8.366 8.114 0.252 RESID 68 (Q): N 121.654 121.654 118.432 3.222 RESID 68 (Q): HA 4.519 4.519 4.427 0.092 RESID 68 (Q): C 171.562 171.562 175.303 -3.741 RESID 68 (Q): CA 52.313 52.313 55.353 -3.041 RESID 68 (Q): CB 26.785 26.785 29.215 -2.430 RESID 68 (Q): H 8.763 8.763 8.338 0.425 RESID 69 (L): N 125.289 125.289 120.993 4.296 RESID 69 (L): HA 4.519 4.519 4.422 0.097 RESID 69 (L): C 172.567 172.567 176.519 -3.952 RESID 69 (L): CA 51.797 51.797 54.953 -3.156 RESID 69 (L): CB 42.742 42.742 42.889 -0.147 RESID 69 (L): H 7.996 7.996 7.737 0.259 RESID 70 (D): N 123.170 123.170 121.971 1.199 RESID 70 (D): HA 4.406 4.406 4.689 -0.283 RESID 70 (D): C 171.978 171.978 175.549 -3.571 RESID 70 (D): CA 51.682 51.682 54.236 -2.554 RESID 70 (D): CB 38.729 38.729 41.518 -2.789 RESID 70 (D): H 8.278 8.278 8.362 -0.084 RESID 71 (N): N 117.524 117.524 119.687 -2.163 RESID 71 (N): HA 4.327 4.327 4.636 -0.309 RESID 71 (N): C 171.825 171.825 174.229 -2.404 RESID 71 (N): CA 51.657 51.657 53.127 -1.470 RESID 71 (N): CB 35.230 35.230 38.921 -3.691 RESID 71 (N): H 8.372 8.372 8.491 -0.119 RESID 72 (I): N 124.515 124.515 123.932 0.583 RESID 72 (I): HA 3.929 3.929 4.117 -0.188 RESID 72 (I): C 171.607 171.607 174.039 -2.432 RESID 72 (I): CA 57.289 57.289 60.014 -2.725 RESID 72 (I): CB 38.760 38.760 41.490 -2.731 RESID 72 (I): H 7.653 7.653 8.055 -0.402 RESID 73 (D): N 125.182 125.182 127.065 -1.883 RESID 73 (D): HA 4.628 4.628 4.491 0.137 RESID 73 (D): C 173.980 173.980 176.090 -2.110 RESID 73 (D): CA 49.214 49.214 55.082 -5.868 RESID 73 (D): CB 36.902 36.902 40.733 -3.831 RESID 73 (D): H 8.382 8.382 8.579 -0.197 RESID 74 (Y): N 123.092 123.092 122.779 0.313 RESID 74 (Y): HA 3.865 3.865 4.733 -0.868 RESID 74 (Y): C 173.582 173.582 177.050 -3.468 RESID 74 (Y): CA 59.486 59.486 58.201 1.285 RESID 74 (Y): CB 34.808 34.808 38.030 -3.222 RESID 74 (Y): H 7.348 7.348 7.896 -0.548 RESID 75 (N): N 109.447 109.447 115.139 -5.692 RESID 75 (N): HA 4.925 4.925 4.741 0.184 RESID 75 (N): C 172.570 172.570 175.505 -2.935 RESID 75 (N): CA 52.618 52.618 54.793 -2.175 RESID 75 (N): CB 35.534 35.534 38.147 -2.613 RESID 75 (N): H 8.040 8.040 8.778 -0.738 RESID 76 (N): N 117.411 117.411 115.280 2.131 RESID 76 (N): HA 4.454 4.454 4.691 -0.237 RESID 76 (N): C 171.155 171.155 174.656 -3.501 RESID 76 (N): CA 50.934 50.934 53.761 -2.826 RESID 76 (N): CB 35.658 35.658 40.078 -4.420 RESID 76 (N): H 7.750 7.750 7.921 -0.171 RESID 77 (Y): N 116.878 116.878 118.902 -2.024 RESID 77 (Y): HA 4.354 4.354 4.697 -0.343 RESID 77 (Y): C 172.224 172.224 174.962 -2.738 RESID 77 (Y): CA 55.240 55.240 57.910 -2.670 RESID 77 (Y): CB 37.113 37.113 40.431 -3.318 RESID 77 (Y): H 7.789 7.789 7.717 0.072 RESID 78 (D): N 121.352 121.352 120.061 1.291 RESID 78 (D): HA 4.797 4.797 4.860 -0.063 RESID 78 (D): C 172.623 172.623 175.355 -2.732 RESID 78 (D): CA 53.190 53.190 54.646 -1.456 RESID 78 (D): CB 41.035 41.035 43.809 -2.774 RESID 78 (D): H 9.036 9.036 8.603 0.433 RESID 79 (L): N 123.073 123.073 119.370 3.703 RESID 79 (L): HA 5.108 5.108 5.471 -0.363 RESID 79 (L): C 170.730 170.730 174.268 -3.538 RESID 79 (L): CA 51.257 51.257 54.308 -3.051 RESID 79 (L): CB 42.284 42.284 46.390 -4.106 RESID 79 (L): H 7.877 7.877 7.924 -0.047 RESID 80 (I): N 126.348 126.348 123.829 2.519 RESID 80 (I): HA 5.069 5.069 4.765 0.304 RESID 80 (I): C 171.584 171.584 174.295 -2.711 RESID 80 (I): CA 57.415 57.415 59.936 -2.521 RESID 80 (I): CB 37.998 37.998 40.611 -2.613 RESID 80 (I): H 8.704 8.704 8.457 0.247 RESID 81 (L): N 126.303 126.303 128.230 -1.927 RESID 81 (L): HA 5.123 5.123 4.624 0.499 RESID 81 (L): C 172.779 172.779 175.507 -2.728 RESID 81 (L): CA 49.509 49.509 54.588 -5.079 RESID 81 (L): CB 41.715 41.715 43.541 -1.826 RESID 81 (L): H 9.202 9.202 8.575 0.627 RESID 82 (I): N 120.931 120.931 120.830 0.101 RESID 82 (I): HA 4.847 4.847 5.092 -0.245 RESID 82 (I): C 172.796 172.796 175.169 -2.373 RESID 82 (I): CA 56.881 56.881 59.157 -2.276 RESID 82 (I): CB 37.797 37.797 42.657 -4.860 RESID 82 (I): H 8.846 8.846 8.374 0.472 RESID 83 (G): N 120.905 120.905 110.253 10.652 RESID 83 (G): CA 40.557 40.557 44.679 -4.122 RESID 83 (G): H 9.558 9.558 7.977 1.581 RESID 84 (S): N 116.601 116.601 115.693 0.908 RESID 84 (S): HA 5.476 5.476 5.221 0.255 RESID 84 (S): CA 51.324 51.324 55.943 -4.619 RESID 84 (S): CB 64.271 64.271 65.388 -1.117 RESID 84 (S): H 7.533 7.533 8.681 -1.148 RESID 85 (P): HA 5.163 5.163 4.469 0.694 RESID 85 (P): C 175.590 175.590 176.480 -0.890 RESID 85 (P): CA 58.883 58.883 62.501 -3.618 RESID 85 (P): CB 30.474 30.474 32.187 -1.712 RESID 86 (V): N 116.295 116.295 120.297 -4.002 RESID 86 (V): HA 3.821 3.821 4.196 -0.375 RESID 86 (V): C 172.692 172.692 175.281 -2.589 RESID 86 (V): CA 59.812 59.812 63.685 -3.873 RESID 86 (V): CB 30.083 30.083 32.639 -2.556 RESID 86 (V): H 7.246 7.246 7.723 -0.477 RESID 87 (W): N 131.042 131.042 126.185 4.857 RESID 87 (W): HA 4.311 4.311 4.542 -0.231 RESID 87 (W): C 173.323 173.323 177.628 -4.305 RESID 87 (W): CA 50.887 50.887 55.651 -4.764 RESID 87 (W): CB 27.310 27.310 30.612 -3.302 RESID 87 (W): H 9.555 9.555 7.985 1.570 RESID 88 (S): N 122.660 122.660 117.324 5.336 RESID 88 (S): HA 4.582 4.582 4.197 0.385 RESID 88 (S): C 172.096 172.096 174.668 -2.572 RESID 88 (S): CA 55.391 55.391 60.012 -4.621 RESID 88 (S): CB 57.813 57.813 61.715 -3.902 RESID 88 (S): H 10.257 10.257 8.518 1.739 RESID 89 (G): N 128.381 128.381 106.144 22.237 RESID 89 (G): CA 42.629 42.629 44.936 -2.307 RESID 89 (G): H 6.372 6.372 8.035 -1.663 RESID 90 (Y): N 120.345 120.345 117.985 2.360 RESID 90 (Y): HA 4.189 4.189 5.242 -1.053 RESID 90 (Y): CA 53.549 53.549 54.776 -1.227 RESID 90 (Y): CB 37.195 37.195 39.209 -2.014 RESID 90 (Y): H 8.113 8.113 7.768 0.345 RESID 91 (P): HA 4.834 4.834 4.576 0.258 RESID 91 (P): C 170.911 170.911 177.390 -6.479 RESID 91 (P): CA 58.835 58.835 62.346 -3.511 RESID 91 (P): CB 26.070 26.070 32.503 -6.433 RESID 92 (A): N 120.629 120.629 123.572 -2.943 RESID 92 (A): HA 3.619 3.619 4.198 -0.579 RESID 92 (A): C 176.782 176.782 176.665 0.117 RESID 92 (A): CA 49.417 49.417 51.270 -1.853 RESID 92 (A): CB 15.516 15.516 16.324 -0.808 RESID 92 (A): H 7.554 7.554 8.484 -0.930 RESID 93 (T): N 112.558 112.558 110.709 1.849 RESID 93 (T): CB 64.173 64.173 67.231 -3.058 RESID 93 (T): H 6.730 6.730 7.901 -1.171 RESID 94 (P): HA 3.859 3.859 4.482 -0.623 RESID 94 (P): C 173.309 173.309 177.243 -3.934 RESID 94 (P): CA 63.063 63.063 64.752 -1.689 RESID 94 (P): CB 29.279 29.279 32.021 -2.742 RESID 95 (I): N 111.014 111.014 116.666 -5.652 RESID 95 (I): HA 3.605 3.605 4.121 -0.516 RESID 95 (I): C 174.302 174.302 177.423 -3.121 RESID 95 (I): CA 57.181 57.181 59.972 -2.792 RESID 95 (I): CB 31.783 31.783 37.159 -5.376 RESID 95 (I): H 7.995 7.995 8.443 -0.448 RESID 96 (K): N 123.208 123.208 121.970 1.238 RESID 96 (K): HA 3.092 3.092 4.041 -0.949 RESID 96 (K): C 174.451 174.451 178.288 -3.837 RESID 96 (K): CA 57.041 57.041 60.103 -3.062 RESID 96 (K): CB 28.747 28.747 31.992 -3.245 RESID 96 (K): H 6.928 6.928 8.091 -1.163 RESID 97 (T): N 113.320 113.320 112.781 0.539 RESID 97 (T): HA 3.436 3.436 4.373 -0.937 RESID 97 (T): C 173.221 173.221 175.589 -2.368 RESID 97 (T): CA 62.710 62.710 64.457 -1.747 RESID 97 (T): CB 65.562 65.562 68.494 -2.932 RESID 97 (T): H 6.325 6.325 8.280 -1.955 RESID 98 (L): N 120.963 120.963 121.656 -0.693 RESID 98 (L): HA 3.625 3.625 4.451 -0.826 RESID 98 (L): C 174.713 174.713 178.129 -3.416 RESID 98 (L): CA 55.514 55.514 56.831 -1.317 RESID 98 (L): CB 39.728 39.728 42.417 -2.689 RESID 98 (L): H 7.536 7.536 7.594 -0.058 RESID 99 (L): N 118.859 118.859 119.708 -0.849 RESID 99 (L): HA 3.672 3.672 3.955 -0.283 RESID 99 (L): C 177.458 177.458 179.234 -1.776 RESID 99 (L): CA 55.145 55.145 58.307 -3.162 RESID 99 (L): CB 38.857 38.857 41.185 -2.328 RESID 99 (L): H 8.179 8.179 8.539 -0.360 RESID 100 (D): N 118.703 118.703 119.153 -0.450 RESID 100 (D): HA 4.221 4.221 4.495 -0.274 RESID 100 (D): C 176.472 176.472 178.604 -2.132 RESID 100 (D): CA 54.307 54.307 57.340 -3.033 RESID 100 (D): CB 37.358 37.358 40.994 -3.636 RESID 100 (D): H 7.867 7.867 8.510 -0.643 RESID 101 (Q): N 117.829 117.829 117.417 0.412 RESID 101 (Q): HA 4.200 4.200 4.345 -0.145 RESID 101 (Q): C 174.508 174.508 176.592 -2.084 RESID 101 (Q): CA 54.688 54.688 56.540 -1.852 RESID 101 (Q): CB 25.597 25.597 28.869 -3.272 RESID 101 (Q): H 7.597 7.597 7.927 -0.330 RESID 102 (M): N 118.406 118.406 115.592 2.814 RESID 102 (M): HA 3.864 3.864 4.926 -1.062 RESID 102 (M): C 172.820 172.820 176.579 -3.759 RESID 102 (M): CA 53.298 53.298 55.544 -2.246 RESID 102 (M): CB 31.207 31.207 33.660 -2.453 RESID 102 (M): H 7.434 7.434 7.739 -0.305 RESID 103 (K): N 115.889 115.889 121.039 -5.150 RESID 103 (K): HA 3.919 3.919 4.327 -0.408 RESID 103 (K): C 173.938 173.938 177.119 -3.181 RESID 103 (K): CA 56.437 56.437 57.771 -1.334 RESID 103 (K): CB 29.263 29.263 31.547 -2.284 RESID 103 (K): H 6.881 6.881 8.126 -1.245 RESID 104 (N): N 114.951 114.951 115.993 -1.042 RESID 104 (N): HA 4.731 4.731 4.834 -0.103 RESID 104 (N): C 172.617 172.617 174.566 -1.949 RESID 104 (N): CA 50.266 50.266 52.908 -2.642 RESID 104 (N): CB 35.783 35.783 39.660 -3.877 RESID 104 (N): H 8.493 8.493 7.969 0.524 RESID 105 (Y): N 122.680 122.680 122.825 -0.145 RESID 105 (Y): HA 4.562 4.562 4.414 0.148 RESID 105 (Y): CA 55.433 55.433 60.004 -4.571 RESID 105 (Y): CB 35.832 35.832 39.247 -3.415 RESID 105 (Y): H 8.217 8.217 7.992 0.225 RESID 106 (R): N 128.872 128.872 123.459 5.413 RESID 106 (R): HA 4.265 4.265 4.330 -0.065 RESID 106 (R): CA 52.982 52.982 54.774 -1.792 RESID 106 (R): CB 28.130 28.130 33.472 -5.342 RESID 106 (R): H 8.801 8.801 7.858 0.943 RESID 107 (G): CA 42.401 42.401 44.524 -2.123 RESID 108 (E): N 117.000 117.000 120.259 -3.259 RESID 108 (E): HA 4.626 4.626 4.866 -0.240 RESID 108 (E): C 174.125 174.125 175.782 -1.657 RESID 108 (E): CA 53.788 53.788 55.425 -1.637 RESID 108 (E): CB 30.440 30.440 32.481 -2.041 RESID 108 (E): H 7.514 7.514 8.377 -0.863 RESID 109 (V): N 123.398 123.398 119.415 3.983 RESID 109 (V): HA 5.337 5.337 5.114 0.223 RESID 109 (V): C 170.606 170.606 173.819 -3.213 RESID 109 (V): CA 57.280 57.280 60.155 -2.875 RESID 109 (V): CB 32.657 32.657 35.542 -2.885 RESID 109 (V): H 8.942 8.942 8.046 0.896 RESID 110 (A): N 127.905 127.905 127.330 0.575 RESID 110 (A): HA 4.627 4.627 4.935 -0.308 RESID 110 (A): C 173.195 173.195 174.554 -1.359 RESID 110 (A): CA 47.346 47.346 49.905 -2.559 RESID 110 (A): CB 18.325 18.325 22.676 -4.351 RESID 110 (A): H 8.776 8.776 8.159 0.617 RESID 111 (S): N 110.523 110.523 114.607 -4.084 RESID 111 (S): HA 5.562 5.562 4.641 0.921 RESID 111 (S): C 170.719 170.719 171.949 -1.230 RESID 111 (S): CA 51.314 51.314 55.831 -4.517 RESID 111 (S): CB 61.907 61.907 64.008 -2.101 RESID 111 (S): H 7.480 7.480 7.580 -0.100 RESID 112 (F): N 125.567 125.567 122.744 2.823 RESID 112 (F): HA 6.356 6.356 5.772 0.584 RESID 112 (F): C 169.536 169.536 174.746 -5.210 RESID 112 (F): CA 50.371 50.371 55.452 -5.081 RESID 112 (F): CB 39.788 39.788 42.784 -2.996 RESID 112 (F): H 7.848 7.848 7.905 -0.057 RESID 113 (F): N 115.065 115.065 113.811 1.254 RESID 113 (F): HA 6.104 6.104 5.285 0.819 RESID 113 (F): C 173.006 173.006 173.317 -0.311 RESID 113 (F): CA 50.262 50.262 56.173 -5.911 RESID 113 (F): CB 38.749 38.749 40.447 -1.698 RESID 113 (F): H 7.361 7.361 8.473 -1.112 RESID 114 (T): N 108.014 108.014 111.223 -3.209 RESID 114 (T): HA 4.999 4.999 4.484 0.515 RESID 114 (T): C 169.874 169.874 173.252 -3.378 RESID 114 (T): CA 56.500 56.500 60.198 -3.698 RESID 114 (T): CB 68.809 68.809 71.705 -2.896 RESID 114 (T): H 7.867 7.867 8.050 -0.183 RESID 115 (S): N 115.049 115.049 116.917 -1.868 RESID 115 (S): HA 5.613 5.613 4.501 1.112 RESID 115 (S): C 171.247 171.247 173.645 -2.398 RESID 115 (S): CA 54.830 54.830 57.574 -2.744 RESID 115 (S): CB 63.992 63.992 65.901 -1.909 RESID 115 (S): H 8.970 8.970 8.290 0.680 RESID 116 (A): N 122.671 122.671 123.044 -0.373 RESID 116 (A): HA 4.985 4.985 4.422 0.563 RESID 116 (A): C 176.180 176.180 178.058 -1.878 RESID 116 (A): CA 49.200 49.200 52.369 -3.169 RESID 116 (A): CB 15.995 15.995 18.707 -2.712 RESID 116 (A): H 8.963 8.963 8.491 0.472 RESID 117 (G): N 107.387 107.387 106.101 1.286 RESID 117 (G): C 172.528 172.528 174.193 -1.665 RESID 117 (G): CA 43.732 43.732 45.040 -1.308 RESID 117 (G): H 9.340 9.340 8.233 1.107 RESID 118 (T): N 113.481 113.481 110.142 3.339 RESID 118 (T): HA 4.651 4.651 4.484 0.167 RESID 118 (T): C 172.067 172.067 173.205 -1.138 RESID 118 (T): CA 57.357 57.357 60.426 -3.069 RESID 118 (T): CB 69.475 69.475 70.598 -1.123 RESID 118 (T): H 9.373 9.373 7.306 2.067 RESID 119 (N): N 113.202 113.202 114.247 -1.045 RESID 119 (N): HA 4.618 4.618 4.350 0.268 RESID 119 (N): C 173.114 173.114 175.613 -2.499 RESID 119 (N): CA 51.684 51.684 54.436 -2.752 RESID 119 (N): CB 33.730 33.730 37.416 -3.686 RESID 119 (N): H 8.908 8.908 8.722 0.186 RESID 120 (H): N 117.315 117.315 119.895 -2.580 RESID 120 (H): HA 3.786 3.786 4.406 -0.620 RESID 120 (H): C 174.381 174.381 177.141 -2.760 RESID 120 (H): CA 54.516 54.516 59.953 -5.437 RESID 120 (H): CB 26.504 26.504 30.120 -3.616 RESID 120 (H): H 8.074 8.074 8.485 -0.411 RESID 121 (K): N 118.678 118.678 118.629 0.049 RESID 121 (K): HA 3.834 3.834 3.858 -0.024 RESID 121 (K): C 176.564 176.564 178.546 -1.982 RESID 121 (K): CA 57.295 57.295 59.843 -2.548 RESID 121 (K): CB 28.942 28.942 32.151 -3.209 RESID 121 (K): H 8.336 8.336 8.658 -0.322 RESID 122 (A): N 122.146 122.146 120.919 1.227 RESID 122 (A): HA 3.695 3.695 3.833 -0.138 RESID 122 (A): C 175.163 175.163 179.053 -3.890 RESID 122 (A): CA 51.692 51.692 54.500 -2.808 RESID 122 (A): CB 15.718 15.718 17.605 -1.887 RESID 122 (A): H 7.584 7.584 8.069 -0.485 RESID 123 (Y): N 119.730 119.730 119.586 0.144 RESID 123 (Y): HA 3.153 3.153 4.072 -0.919 RESID 123 (Y): C 174.340 174.340 177.485 -3.145 RESID 123 (Y): CA 60.398 60.398 61.812 -1.414 RESID 123 (Y): CB 34.663 34.663 38.177 -3.514 RESID 123 (Y): H 7.317 7.317 7.825 -0.508 RESID 124 (V): N 118.649 118.649 117.571 1.078 RESID 124 (V): HA 3.202 3.202 3.373 -0.171 RESID 124 (V): C 175.603 175.603 178.290 -2.687 RESID 124 (V): CA 64.680 64.680 65.992 -1.312 RESID 124 (V): CB 29.289 29.289 31.096 -1.807 RESID 124 (V): H 7.799 7.799 7.215 0.584 RESID 125 (S): N 114.475 114.475 115.868 -1.393 RESID 125 (S): HA 4.032 4.032 4.091 -0.059 RESID 125 (S): C 174.849 174.849 176.654 -1.805 RESID 125 (S): CA 59.002 59.002 62.195 -3.193 RESID 125 (S): CB 59.613 59.613 63.046 -3.433 RESID 125 (S): H 7.766 7.766 7.389 0.377 RESID 126 (H): N 119.326 119.326 120.973 -1.647 RESID 126 (H): HA 4.127 4.127 3.889 0.238 RESID 126 (H): C 172.865 172.865 177.494 -4.629 RESID 126 (H): CA 55.706 55.706 57.911 -2.205 RESID 126 (H): CB 25.993 25.993 29.563 -3.570 RESID 126 (H): H 8.569 8.569 8.045 0.524 RESID 127 (F): N 121.044 121.044 120.018 1.026 RESID 127 (F): HA 3.174 3.174 3.695 -0.521 RESID 127 (F): C 173.378 173.378 177.042 -3.664 RESID 127 (F): CA 60.867 60.867 61.229 -0.362 RESID 127 (F): CB 36.054 36.054 38.622 -2.568 RESID 127 (F): H 9.139 9.139 8.515 0.624 RESID 128 (N): N 114.893 114.893 116.711 -1.818 RESID 128 (N): HA 4.040 4.040 4.090 -0.050 RESID 128 (N): C 175.230 175.230 177.684 -2.454 RESID 128 (N): CA 54.300 54.300 56.397 -2.097 RESID 128 (N): CB 36.171 36.171 37.814 -1.643 RESID 128 (N): H 7.774 7.774 7.747 0.027 RESID 129 (E): N 119.804 119.804 117.987 1.817 RESID 129 (E): HA 4.040 4.040 4.032 0.008 RESID 129 (E): C 177.052 177.052 177.423 -0.371 RESID 129 (E): CA 56.730 56.730 58.586 -1.856 RESID 129 (E): CB 27.196 27.196 29.444 -2.248 RESID 129 (E): H 7.577 7.577 7.641 -0.064 RESID 130 (W): N 120.979 120.979 115.506 5.473 RESID 130 (W): HA 4.457 4.457 4.769 -0.312 RESID 130 (W): C 174.329 174.329 175.659 -1.330 RESID 130 (W): CA 54.688 54.688 54.952 -0.264 RESID 130 (W): CB 26.991 26.991 29.750 -2.759 RESID 130 (W): H 8.225 8.225 7.246 0.979 RESID 131 (A): N 120.450 120.450 121.198 -0.748 RESID 131 (A): HA 3.936 3.936 4.274 -0.338 RESID 131 (A): C 172.487 172.487 177.294 -4.807 RESID 131 (A): CA 48.434 48.434 52.234 -3.800 RESID 131 (A): CB 16.288 16.288 18.677 -2.389 RESID 131 (A): H 8.081 8.081 7.734 0.347 RESID 132 (D): N 117.813 117.813 121.034 -3.221 RESID 132 (D): HA 4.208 4.208 4.528 -0.320 RESID 132 (D): C 173.804 173.804 176.888 -3.084 RESID 132 (D): CA 54.181 54.181 53.514 0.667 RESID 132 (D): CB 39.321 39.321 39.557 -0.236 RESID 132 (D): H 6.772 6.772 8.401 -1.629 RESID 133 (G): N 115.052 115.052 107.946 7.106 RESID 133 (G): C 172.078 172.078 174.653 -2.575 RESID 133 (G): CA 42.420 42.420 45.551 -3.131 RESID 133 (G): H 8.626 8.626 7.898 0.728 RESID 134 (L): N 120.063 120.063 119.923 0.140 RESID 134 (L): HA 4.472 4.472 4.717 -0.245 RESID 134 (L): C 174.079 174.079 175.526 -1.447 RESID 134 (L): CA 50.964 50.964 53.354 -2.390 RESID 134 (L): CB 40.370 40.370 44.582 -4.212 RESID 134 (L): H 8.094 8.094 7.756 0.338 RESID 135 (N): N 119.292 119.292 120.788 -1.496 RESID 135 (N): HA 4.623 4.623 4.661 -0.038 RESID 135 (N): C 170.527 170.527 174.776 -4.249 RESID 135 (N): CA 49.002 49.002 53.395 -4.393 RESID 135 (N): CB 33.560 33.560 38.668 -5.108 RESID 135 (N): H 8.513 8.513 8.693 -0.180 RESID 136 (V): N 125.412 125.412 124.404 1.008 RESID 136 (V): HA 4.606 4.606 4.324 0.282 RESID 136 (V): C 175.420 175.420 176.746 -1.326 RESID 136 (V): CA 58.382 58.382 63.156 -4.774 RESID 136 (V): CB 29.247 29.247 32.667 -3.420 RESID 136 (V): H 7.648 7.648 8.361 -0.713 RESID 137 (I): N 121.881 121.881 118.657 3.224 RESID 137 (I): HA 4.433 4.433 4.679 -0.246 RESID 137 (I): C 173.906 173.906 174.664 -0.758 RESID 137 (I): CA 58.978 58.978 60.058 -1.080 RESID 137 (I): CB 36.196 36.196 39.323 -3.127 RESID 137 (I): H 9.139 9.139 8.986 0.153 RESID 138 (G): N 108.226 108.226 107.010 1.216 RESID 138 (G): CA 43.391 43.391 45.843 -2.452 RESID 138 (G): H 6.645 6.645 7.491 -0.846 RESID 139 (V): N 119.408 119.408 123.282 -3.874 RESID 139 (V): HA 5.357 5.357 5.020 0.337 RESID 139 (V): C 172.327 172.327 174.302 -1.975 RESID 139 (V): CA 58.267 58.267 60.896 -2.629 RESID 139 (V): CB 32.743 32.743 33.420 -0.677 RESID 139 (V): H 8.092 8.092 8.639 -0.547 RESID 140 (A): N 127.415 127.415 130.620 -3.205 RESID 140 (A): HA 4.445 4.445 5.158 -0.713 RESID 140 (A): C 170.718 170.718 175.077 -4.359 RESID 140 (A): CA 48.900 48.900 50.885 -1.985 RESID 140 (A): CB 21.059 21.059 22.992 -1.933 RESID 140 (A): H 9.093 9.093 8.725 0.368 RESID 141 (R): N 119.287 119.287 119.448 -0.161 RESID 141 (R): HA 2.487 2.487 4.902 -2.415 RESID 141 (R): C 173.375 173.375 176.739 -3.364 RESID 141 (R): CA 51.884 51.884 56.004 -4.120 RESID 141 (R): CB 28.684 28.684 31.171 -2.486 RESID 141 (R): H 7.620 7.620 8.702 -1.082 RESID 142 (D): N 125.999 125.999 121.438 4.561 RESID 142 (D): HA 3.724 3.724 4.242 -0.518 RESID 142 (D): C 169.292 169.292 174.834 -5.542 RESID 142 (D): CA 53.338 53.338 55.836 -2.498 RESID 142 (D): CB 36.677 36.677 40.537 -3.860 RESID 142 (D): H 9.482 9.482 8.209 1.273 RESID 143 (D): N 119.293 119.293 118.673 0.620 RESID 143 (D): HA 4.306 4.306 4.725 -0.419 RESID 143 (D): C 175.686 175.686 176.427 -0.741 RESID 143 (D): CA 48.905 48.905 53.541 -4.636 RESID 143 (D): CB 36.312 36.312 40.121 -3.809 RESID 143 (D): H 8.108 8.108 8.474 -0.366 RESID 144 (S): N 115.303 115.303 115.674 -0.371 RESID 144 (S): HA 3.740 3.740 4.336 -0.596 RESID 144 (S): C 172.925 172.925 175.026 -2.101 RESID 144 (S): CA 59.213 59.213 60.294 -1.081 RESID 144 (S): CB 60.806 60.806 63.570 -2.764 RESID 144 (S): H 7.642 7.642 8.514 -0.872 RESID 145 (E): N 119.523 119.523 120.398 -0.875 RESID 145 (E): HA 4.306 4.306 4.098 0.208 RESID 145 (E): CA 52.039 52.039 55.467 -3.428 RESID 145 (E): CB 26.800 26.800 29.337 -2.537 RESID 145 (E): H 7.771 7.771 7.983 -0.212 RESID 146 (V): N 118.683 118.683 119.610 -0.927 RESID 146 (V): HA 2.941 2.941 3.585 -0.644 RESID 146 (V): C 174.591 174.591 177.094 -2.503 RESID 146 (V): CA 63.932 63.932 66.181 -2.249 RESID 146 (V): CB 29.047 29.047 31.002 -1.955 RESID 146 (V): H 6.352 6.352 7.655 -1.303 RESID 147 (D): N 119.312 119.312 118.038 1.274 RESID 147 (D): HA 4.055 4.055 4.225 -0.170 RESID 147 (D): C 174.783 174.783 176.770 -1.987 RESID 147 (D): CA 54.241 54.241 56.795 -2.554 RESID 147 (D): CB 37.233 37.233 40.698 -3.465 RESID 147 (D): H 8.370 8.370 8.497 -0.127 RESID 148 (K): N 119.342 119.342 115.463 3.879 RESID 148 (K): HA 3.937 3.937 4.335 -0.398 RESID 148 (K): C 176.384 176.384 177.667 -1.283 RESID 148 (K): CA 55.706 55.706 56.764 -1.058 RESID 148 (K): CB 29.511 29.511 31.914 -2.403 RESID 148 (K): H 7.040 7.040 7.449 -0.409 RESID 149 (W): N 118.258 118.258 119.811 -1.553 RESID 149 (W): HA 4.591 4.591 4.953 -0.362 RESID 149 (W): C 174.212 174.212 177.243 -3.031 RESID 149 (W): CA 53.745 53.745 56.209 -2.464 RESID 149 (W): CB 26.940 26.940 30.511 -3.571 RESID 149 (W): H 7.811 7.811 7.781 0.030 RESID 150 (S): N 109.618 109.618 114.127 -4.509 RESID 150 (S): HA 4.234 4.234 4.680 -0.446 RESID 150 (S): C 170.189 170.189 174.845 -4.656 RESID 150 (S): CA 56.695 56.695 57.559 -0.864 RESID 150 (S): CB 61.935 61.935 63.790 -1.855 RESID 150 (S): H 7.793 7.793 7.862 -0.069 N HA C CA CB H RESID 4 (K): -1.058 -0.413 0.299 -1.518 -3.186 0.419 RESID 5 (K): 7.210 -0.060 0.162 -1.255 -6.428 1.530 RESID 6 (T): 9.539 0.489 -3.424 -1.383 -2.098 -0.073 RESID 7 (L): 2.365 -0.060 -3.802 -3.349 -3.198 0.485 RESID 8 (I): 4.030 0.450 -3.191 -2.923 -2.817 0.948 RESID 9 (L): -0.501 0.956 -1.203 -4.298 0.256 0.814 RESID 10 (Y): -6.864 -0.089 -6.048 -0.320 -2.048 -0.714 RESID 11 (Y): -0.121 -0.299 -5.405 -1.652 -1.513 -0.704 RESID 12 (S): -1.793 0.215 -2.868 -2.561 -2.256 -0.387 RESID 13 (W): 7.232 0.538 -0.416 -2.130 -2.317 1.145 RESID 14 (S): 1.947 -0.148 -1.075 -4.118 -2.383 2.388 RESID 15 (G): -0.304 ----- ----- -1.495 ----- -0.657 RESID 16 (E): 7.892 0.067 ----- -2.660 -3.171 2.931 RESID 17 (T): 10.823 -0.136 -1.919 0.561 -4.577 2.956 RESID 18 (K): -0.348 -1.167 -3.371 -1.450 -3.111 -0.353 RESID 19 (K): -1.843 -0.144 ----- -2.494 -2.951 -0.263 RESID 20 (M): 1.718 0.064 -0.976 -1.656 -3.749 -0.235 RESID 21 (A): 3.084 -0.896 -1.895 -0.512 -3.019 0.903 RESID 22 (E): -3.478 -0.234 -2.469 -3.160 -2.932 -0.291 RESID 23 (K): 3.979 -0.216 -1.617 -2.658 -2.575 0.276 RESID 24 (I): 4.334 -0.419 -2.800 -1.753 -2.985 0.531 RESID 25 (N): 0.319 -0.225 -3.326 -4.208 -0.835 -0.331 RESID 26 (S): -2.897 -0.176 -3.521 -3.217 -2.761 -0.621 RESID 27 (E): 0.043 -0.047 -3.904 -3.788 -3.617 -0.624 RESID 28 (I): 0.014 0.236 -3.619 -4.063 -3.111 -0.419 RESID 29 (K): 8.071 -0.225 -3.029 -1.121 -2.921 -0.006 RESID 30 (D): -0.061 -0.198 -3.688 -1.280 -1.756 0.220 RESID 31 (S): -1.391 0.325 -3.203 -2.858 -2.540 -0.098 RESID 32 (E): 2.636 0.231 -3.419 -3.250 -0.854 -0.152 RESID 33 (L): 4.969 0.688 -1.927 -3.112 -0.399 0.269 RESID 34 (K): 1.218 -0.223 -4.807 -1.836 -2.157 0.466 RESID 35 (E): 1.351 -2.140 -3.198 -2.053 -3.959 -0.399 RESID 36 (V): 3.333 -0.660 -3.742 -1.926 -4.263 -0.472 RESID 37 (K): 6.665 0.359 -1.891 -2.677 -3.075 -0.480 RESID 38 (V): -4.739 0.468 -1.774 -3.318 -1.498 0.211 RESID 39 (S): 1.699 -0.147 -1.327 -2.141 -3.473 0.643 RESID 40 (E): 3.159 -0.029 -2.150 -1.770 -2.896 0.365 RESID 41 (G): -2.301 ----- -3.516 -3.423 ----- -0.072 RESID 42 (T): 3.706 -0.134 -2.816 -1.028 -2.807 0.245 RESID 43 (F): 0.434 0.085 -3.507 -3.681 -4.677 0.575 RESID 44 (D): 2.261 -0.140 ----- -3.084 0.186 -1.152 RESID 45 (A): 4.837 -0.603 -1.664 -0.498 -4.635 -0.170 RESID 46 (D): -1.776 0.245 -2.594 -3.491 -1.326 1.328 RESID 47 (M): 3.610 -0.726 -3.331 -1.176 -2.355 0.803 RESID 48 (Y): 4.138 -0.406 ----- -1.942 -3.081 0.313 RESID 49 (K): 1.306 -0.048 ----- -2.873 -2.833 0.569 RESID 50 (T): 7.528 -0.558 ----- 1.099 -1.799 -0.107 RESID 51 (S): -3.295 -0.068 ----- -3.297 -3.154 0.140 RESID 52 (D): -1.308 -0.266 ----- -2.445 -3.257 -0.229 RESID 53 (I): 2.008 -0.031 -2.340 -3.253 -1.544 -0.505 RESID 54 (A): -1.051 -0.199 -2.275 -2.801 -2.803 0.709 RESID 55 (L): -1.801 0.103 -1.895 -2.561 -2.544 0.171 RESID 56 (D): 0.783 0.178 -2.334 -3.132 -1.964 0.012 RESID 57 (Q): 0.951 -0.146 -3.246 -4.100 -5.119 0.080 RESID 58 (I): -0.076 0.383 -1.317 -1.546 -1.643 -0.168 RESID 59 (Q): -1.521 -0.023 -2.862 -2.202 -2.905 0.583 RESID 60 (G): 0.200 ----- -3.226 -2.405 ----- -0.060 RESID 61 (N): -0.606 0.037 -4.036 -3.190 -2.727 -0.069 RESID 62 (K): -0.332 -0.341 -3.451 -3.529 -1.130 -0.575 RESID 63 (D): -1.200 -0.285 -2.107 -2.764 -2.966 -0.197 RESID 64 (F): 2.174 -0.832 ----- 1.347 -2.150 -0.102 RESID 65 (P): ----- -0.109 -0.813 -2.620 -3.106 ----- RESID 66 (E): 3.928 -0.052 -0.504 -1.171 -4.148 -0.264 RESID 67 (I): 0.003 0.276 -2.501 -2.589 -2.487 0.252 RESID 68 (Q): 3.222 0.092 -3.741 -3.041 -2.430 0.425 RESID 69 (L): 4.296 0.097 -3.952 -3.156 -0.147 0.259 RESID 70 (D): 1.199 -0.283 -3.571 -2.554 -2.789 -0.084 RESID 71 (N): -2.163 -0.309 -2.404 -1.470 -3.691 -0.119 RESID 72 (I): 0.583 -0.188 -2.432 -2.725 -2.731 -0.402 RESID 73 (D): -1.883 0.137 -2.110 -5.868 -3.831 -0.197 RESID 74 (Y): 0.313 -0.868 -3.468 1.285 -3.222 -0.548 RESID 75 (N): -5.692 0.184 -2.935 -2.175 -2.613 -0.738 RESID 76 (N): 2.131 -0.237 -3.501 -2.826 -4.420 -0.171 RESID 77 (Y): -2.024 -0.343 -2.738 -2.670 -3.318 0.072 RESID 78 (D): 1.291 -0.063 -2.732 -1.456 -2.774 0.433 RESID 79 (L): 3.703 -0.363 -3.538 -3.051 -4.106 -0.047 RESID 80 (I): 2.519 0.304 -2.711 -2.521 -2.613 0.247 RESID 81 (L): -1.927 0.499 -2.728 -5.079 -1.826 0.627 RESID 82 (I): 0.101 -0.245 -2.373 -2.276 -4.860 0.472 RESID 83 (G): 10.652 ----- ----- -4.122 ----- 1.581 RESID 84 (S): 0.908 0.255 ----- -4.619 -1.117 -1.148 RESID 85 (P): ----- 0.694 -0.890 -3.618 -1.712 ----- RESID 86 (V): -4.002 -0.375 -2.589 -3.873 -2.556 -0.477 RESID 87 (W): 4.857 -0.231 -4.305 -4.764 -3.302 1.570 RESID 88 (S): 5.336 0.385 -2.572 -4.621 -3.902 1.739 RESID 89 (G): 22.237 ----- ----- -2.307 ----- -1.663 RESID 90 (Y): 2.360 -1.053 ----- -1.227 -2.014 0.345 RESID 91 (P): ----- 0.258 -6.479 -3.511 -6.433 ----- RESID 92 (A): -2.943 -0.579 0.117 -1.853 -0.808 -0.930 RESID 93 (T): 1.849 ----- ----- ----- -3.058 -1.171 RESID 94 (P): ----- -0.623 -3.934 -1.689 -2.742 ----- RESID 95 (I): -5.652 -0.516 -3.121 -2.792 -5.376 -0.448 RESID 96 (K): 1.238 -0.949 -3.837 -3.062 -3.245 -1.163 RESID 97 (T): 0.539 -0.937 -2.368 -1.747 -2.932 -1.955 RESID 98 (L): -0.693 -0.826 -3.416 -1.317 -2.689 -0.058 RESID 99 (L): -0.849 -0.283 -1.776 -3.162 -2.328 -0.360 RESID 100 (D): -0.450 -0.274 -2.132 -3.033 -3.636 -0.643 RESID 101 (Q): 0.412 -0.145 -2.084 -1.852 -3.272 -0.330 RESID 102 (M): 2.814 -1.062 -3.759 -2.246 -2.453 -0.305 RESID 103 (K): -5.150 -0.408 -3.181 -1.334 -2.284 -1.245 RESID 104 (N): -1.042 -0.103 -1.949 -2.642 -3.877 0.524 RESID 105 (Y): -0.145 0.148 ----- -4.571 -3.415 0.225 RESID 106 (R): 5.413 -0.065 ----- -1.792 -5.342 0.943 RESID 107 (G): ----- ----- ----- -2.123 ----- ----- RESID 108 (E): -3.259 -0.240 -1.657 -1.637 -2.041 -0.863 RESID 109 (V): 3.983 0.223 -3.213 -2.875 -2.885 0.896 RESID 110 (A): 0.575 -0.308 -1.359 -2.559 -4.351 0.617 RESID 111 (S): -4.084 0.921 -1.230 -4.517 -2.101 -0.100 RESID 112 (F): 2.823 0.584 -5.210 -5.081 -2.996 -0.057 RESID 113 (F): 1.254 0.819 -0.311 -5.911 -1.698 -1.112 RESID 114 (T): -3.209 0.515 -3.378 -3.698 -2.896 -0.183 RESID 115 (S): -1.868 1.112 -2.398 -2.744 -1.909 0.680 RESID 116 (A): -0.373 0.563 -1.878 -3.169 -2.712 0.472 RESID 117 (G): 1.286 ----- -1.665 -1.308 ----- 1.107 RESID 118 (T): 3.339 0.167 -1.138 -3.069 -1.123 2.067 RESID 119 (N): -1.045 0.268 -2.499 -2.752 -3.686 0.186 RESID 120 (H): -2.580 -0.620 -2.760 -5.437 -3.616 -0.411 RESID 121 (K): 0.049 -0.024 -1.982 -2.548 -3.209 -0.322 RESID 122 (A): 1.227 -0.138 -3.890 -2.808 -1.887 -0.485 RESID 123 (Y): 0.144 -0.919 -3.145 -1.414 -3.514 -0.508 RESID 124 (V): 1.078 -0.171 -2.687 -1.312 -1.807 0.584 RESID 125 (S): -1.393 -0.059 -1.805 -3.193 -3.433 0.377 RESID 126 (H): -1.647 0.238 -4.629 -2.205 -3.570 0.524 RESID 127 (F): 1.026 -0.521 -3.664 -0.362 -2.568 0.624 RESID 128 (N): -1.818 -0.050 -2.454 -2.097 -1.643 0.027 RESID 129 (E): 1.817 0.008 -0.371 -1.856 -2.248 -0.064 RESID 130 (W): 5.473 -0.312 -1.330 -0.264 -2.759 0.979 RESID 131 (A): -0.748 -0.338 -4.807 -3.800 -2.389 0.347 RESID 132 (D): -3.221 -0.320 -3.084 0.667 -0.236 -1.629 RESID 133 (G): 7.106 ----- -2.575 -3.131 ----- 0.728 RESID 134 (L): 0.140 -0.245 -1.447 -2.390 -4.212 0.338 RESID 135 (N): -1.496 -0.038 -4.249 -4.393 -5.108 -0.180 RESID 136 (V): 1.008 0.282 -1.326 -4.774 -3.420 -0.713 RESID 137 (I): 3.224 -0.246 -0.758 -1.080 -3.127 0.153 RESID 138 (G): 1.216 ----- ----- -2.452 ----- -0.846 RESID 139 (V): -3.874 0.337 -1.975 -2.629 -0.677 -0.547 RESID 140 (A): -3.205 -0.713 -4.359 -1.985 -1.933 0.368 RESID 141 (R): -0.161 -2.415 -3.364 -4.120 -2.486 -1.082 RESID 142 (D): 4.561 -0.518 -5.542 -2.498 -3.860 1.273 RESID 143 (D): 0.620 -0.419 -0.741 -4.636 -3.809 -0.366 RESID 144 (S): -0.371 -0.596 -2.101 -1.081 -2.764 -0.872 RESID 145 (E): -0.875 0.208 ----- -3.428 -2.537 -0.212 RESID 146 (V): -0.927 -0.644 -2.503 -2.249 -1.955 -1.303 RESID 147 (D): 1.274 -0.170 -1.987 -2.554 -3.465 -0.127 RESID 148 (K): 3.879 -0.398 -1.283 -1.058 -2.403 -0.409 RESID 149 (W): -1.553 -0.362 -3.031 -2.464 -3.571 0.030 RESID 150 (S): -4.509 -0.446 -4.656 -0.864 -1.855 -0.069 DATA CS_STAT_INFO N RMS: 3.833 ppm Count: 143 Average Difference: -1.009 +/- 3.711 ppm DATA CS_STAT_INFO HA RMS: 0.515 ppm Count: 138 Average Difference: 0.147 +/- 0.496 ppm DATA CS_STAT_INFO C RMS: 2.948 ppm Count: 127 Average Difference: 2.666 +/- 1.264 ppm DATA CS_STAT_INFO CA RMS: 2.854 ppm Count: 147 Average Difference: 2.534 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 3.027 ppm Count: 139 Average Difference: 2.799 +/- 1.158 ppm DATA CS_STAT_INFO HN RMS: 0.791 ppm Count: 143 Average Difference: -0.052 +/- 0.792 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.638 125.638 124.677 0.961 RESID 3 (A): HA 4.365 4.365 4.644 -0.279 RESID 3 (A): CA 49.298 49.298 52.016 -2.718 RESID 3 (A): CB 16.859 16.859 19.327 -2.468 RESID 3 (A): H 8.325 8.325 7.970 0.355 RESID 4 (K): N 121.813 121.813 120.629 1.184 RESID 4 (K): HA 4.227 4.227 4.460 -0.233 RESID 4 (K): C 174.574 174.574 174.512 0.062 RESID 4 (K): CA 53.781 53.781 56.074 -2.293 RESID 4 (K): CB 31.490 31.490 32.878 -1.388 RESID 4 (K): H 8.486 8.486 7.958 0.528 RESID 5 (K): N 129.722 129.722 122.080 7.642 RESID 5 (K): HA 4.518 4.518 4.688 -0.170 RESID 5 (K): C 174.720 174.720 174.812 -0.092 RESID 5 (K): CA 54.722 54.722 55.369 -0.647 RESID 5 (K): CB 29.785 29.785 36.540 -6.755 RESID 5 (K): H 10.015 10.015 8.263 1.752 RESID 6 (T): N 126.254 126.254 117.216 9.038 RESID 6 (T): HA 5.654 5.654 5.058 0.596 RESID 6 (T): C 169.926 169.926 172.814 -2.888 RESID 6 (T): CA 60.598 60.598 61.955 -1.357 RESID 6 (T): CB 68.041 68.041 69.491 -1.450 RESID 6 (T): H 8.538 8.538 8.613 -0.075 RESID 7 (L): N 130.775 130.775 129.610 1.165 RESID 7 (L): HA 4.594 4.594 4.401 0.193 RESID 7 (L): C 170.404 170.404 174.721 -4.317 RESID 7 (L): CA 49.933 49.933 53.638 -3.704 RESID 7 (L): CB 40.728 40.728 41.999 -1.271 RESID 7 (L): H 8.575 8.575 8.435 0.140 RESID 8 (I): N 127.242 127.242 127.920 -0.678 RESID 8 (I): HA 4.848 4.848 4.144 0.704 RESID 8 (I): C 170.936 170.936 174.752 -3.816 RESID 8 (I): CA 57.252 57.252 62.309 -5.057 RESID 8 (I): CB 36.935 36.935 38.065 -1.130 RESID 8 (I): H 9.217 9.217 8.086 1.131 RESID 9 (L): N 127.183 127.183 128.250 -1.067 RESID 9 (L): HA 5.694 5.694 4.966 0.728 RESID 9 (L): C 173.824 173.824 175.930 -2.106 RESID 9 (L): CA 49.839 49.839 53.950 -4.111 RESID 9 (L): CB 43.963 43.963 43.289 0.673 RESID 9 (L): H 9.248 9.248 8.927 0.321 RESID 10 (Y): N 113.330 113.330 121.777 -8.447 RESID 10 (Y): HA 5.514 5.514 5.102 0.412 RESID 10 (Y): C 167.898 167.898 175.026 -7.128 RESID 10 (Y): CA 52.875 52.875 54.558 -1.683 RESID 10 (Y): CB 38.436 38.436 40.334 -1.898 RESID 10 (Y): H 7.306 7.306 8.058 -0.752 RESID 11 (Y): N 121.297 121.297 120.658 0.639 RESID 11 (Y): HA 4.762 4.762 5.338 -0.576 RESID 11 (Y): C 169.698 169.698 174.821 -5.123 RESID 11 (Y): CA 54.047 54.047 55.742 -1.695 RESID 11 (Y): CB 40.538 40.538 41.872 -1.334 RESID 11 (Y): H 7.891 7.891 8.420 -0.529 RESID 12 (S): N 117.763 117.763 117.223 0.540 RESID 12 (S): HA 4.679 4.679 4.489 0.190 RESID 12 (S): C 170.075 170.075 172.884 -2.809 RESID 12 (S): CA 53.619 53.619 56.383 -2.764 RESID 12 (S): CB 62.847 62.847 65.543 -2.696 RESID 12 (S): H 7.557 7.557 8.038 -0.481 RESID 13 (W): N 135.232 135.232 127.257 7.975 RESID 13 (W): HA 4.636 4.636 4.032 0.604 RESID 13 (W): C 175.708 175.708 176.281 -0.573 RESID 13 (W): CA 58.116 58.116 60.447 -2.331 RESID 13 (W): CB 27.635 27.635 29.608 -1.973 RESID 13 (W): H 9.755 9.755 8.476 1.279 RESID 14 (S): N 113.789 113.789 111.795 1.994 RESID 14 (S): HA 4.223 4.223 4.452 -0.229 RESID 14 (S): C 172.747 172.747 174.293 -1.546 RESID 14 (S): CA 53.828 53.828 58.444 -4.616 RESID 14 (S): CB 60.037 60.037 63.315 -3.278 RESID 14 (S): H 10.026 10.026 8.624 1.402 RESID 15 (G): N 110.489 110.489 108.637 1.852 RESID 15 (G): CA 44.659 44.659 45.820 -1.161 RESID 15 (G): H 7.391 7.391 8.294 -0.903 RESID 16 (E): N 129.005 129.005 121.367 7.638 RESID 16 (E): HA 4.063 4.063 4.398 -0.335 RESID 16 (E): CA 56.761 56.761 56.961 -0.200 RESID 16 (E): CB 26.412 26.412 30.083 -3.671 RESID 16 (E): H 11.550 11.550 8.218 3.332 RESID 17 (T): N 123.016 123.016 116.228 6.788 RESID 17 (T): HA 4.035 4.035 4.125 -0.090 RESID 17 (T): C 173.360 173.360 176.644 -3.284 RESID 17 (T): CA 64.303 64.303 65.649 -1.346 RESID 17 (T): CB 63.999 63.999 68.530 -4.531 RESID 17 (T): H 11.293 11.293 8.418 2.875 RESID 18 (K): N 120.156 120.156 122.223 -2.067 RESID 18 (K): HA 2.856 2.856 4.168 -1.312 RESID 18 (K): C 173.901 173.901 178.967 -5.066 RESID 18 (K): CA 56.834 56.834 59.115 -2.281 RESID 18 (K): CB 29.481 29.481 31.794 -2.313 RESID 18 (K): H 6.940 6.940 8.459 -1.519 RESID 19 (K): N 117.237 117.237 119.340 -2.103 RESID 19 (K): HA 3.923 3.923 4.093 -0.170 RESID 19 (K): CA 56.324 56.324 58.827 -2.503 RESID 19 (K): CB 29.361 29.361 32.170 -2.809 RESID 19 (K): H 7.212 7.212 7.730 -0.518 RESID 20 (M): N 119.268 119.268 117.591 1.677 RESID 20 (M): HA 4.413 4.413 4.230 0.183 RESID 20 (M): C 173.625 173.625 177.295 -3.670 RESID 20 (M): CA 52.261 52.261 57.152 -4.891 RESID 20 (M): CB 26.680 26.680 32.397 -5.716 RESID 20 (M): H 7.600 7.600 7.720 -0.120 RESID 21 (A): N 123.669 123.669 121.584 2.085 RESID 21 (A): HA 3.482 3.482 4.242 -0.760 RESID 21 (A): C 176.628 176.628 179.337 -2.709 RESID 21 (A): CA 52.374 52.374 55.430 -3.056 RESID 21 (A): CB 16.495 16.495 18.435 -1.940 RESID 21 (A): H 8.738 8.738 8.156 0.582 RESID 22 (E): N 117.242 117.242 116.810 0.432 RESID 22 (E): HA 3.673 3.673 4.048 -0.375 RESID 22 (E): C 176.698 176.698 178.654 -1.956 RESID 22 (E): CA 56.540 56.540 58.499 -1.959 RESID 22 (E): CB 26.434 26.434 29.268 -2.834 RESID 22 (E): H 7.959 7.959 7.972 -0.013 RESID 23 (K): N 123.302 123.302 121.503 1.799 RESID 23 (K): HA 3.821 3.821 4.154 -0.333 RESID 23 (K): C 177.389 177.389 178.747 -1.358 RESID 23 (K): CA 56.922 56.922 58.308 -1.386 RESID 23 (K): CB 29.514 29.514 32.307 -2.793 RESID 23 (K): H 7.703 7.703 7.325 0.378 RESID 24 (I): N 122.208 122.208 119.588 2.620 RESID 24 (I): HA 3.283 3.283 3.591 -0.308 RESID 24 (I): C 174.934 174.934 177.860 -2.926 RESID 24 (I): CA 63.292 63.292 65.320 -2.029 RESID 24 (I): CB 34.738 34.738 37.637 -2.899 RESID 24 (I): H 8.535 8.535 8.309 0.226 RESID 25 (N): N 118.640 118.640 118.847 -0.207 RESID 25 (N): HA 4.227 4.227 4.347 -0.120 RESID 25 (N): C 173.530 173.530 177.416 -3.886 RESID 25 (N): CA 52.211 52.211 56.538 -4.327 RESID 25 (N): CB 38.104 38.104 38.365 -0.262 RESID 25 (N): H 8.317 8.317 8.133 0.184 RESID 26 (S): N 111.990 111.990 113.843 -1.853 RESID 26 (S): HA 4.153 4.153 4.317 -0.164 RESID 26 (S): C 172.110 172.110 175.032 -2.922 RESID 26 (S): CA 57.905 57.905 60.456 -2.551 RESID 26 (S): CB 60.655 60.655 63.238 -2.583 RESID 26 (S): H 7.369 7.369 7.813 -0.444 RESID 27 (E): N 120.201 120.201 119.138 1.063 RESID 27 (E): HA 4.101 4.101 4.440 -0.339 RESID 27 (E): C 173.673 173.673 175.651 -1.978 RESID 27 (E): CA 54.235 54.235 55.839 -1.604 RESID 27 (E): CB 26.601 26.601 30.437 -3.836 RESID 27 (E): H 7.451 7.451 7.626 -0.175 RESID 28 (I): N 118.762 118.762 118.233 0.529 RESID 28 (I): HA 4.199 4.199 4.239 -0.040 RESID 28 (I): C 172.487 172.487 175.270 -2.783 RESID 28 (I): CA 57.732 57.732 59.945 -2.213 RESID 28 (I): CB 35.738 35.738 40.354 -4.616 RESID 28 (I): H 7.255 7.255 7.265 -0.010 RESID 29 (K): N 130.563 130.563 121.845 8.718 RESID 29 (K): HA 4.002 4.002 4.167 -0.165 RESID 29 (K): C 174.386 174.386 177.132 -2.746 RESID 29 (K): CA 55.535 55.535 57.267 -1.732 RESID 29 (K): CB 29.586 29.586 32.989 -3.403 RESID 29 (K): H 8.564 8.564 8.577 -0.013 RESID 30 (D): N 119.357 119.357 120.716 -1.359 RESID 30 (D): HA 4.402 4.402 4.532 -0.130 RESID 30 (D): C 172.570 172.570 176.162 -3.592 RESID 30 (D): CA 53.436 53.436 54.766 -1.329 RESID 30 (D): CB 36.744 36.744 38.638 -1.894 RESID 30 (D): H 8.920 8.920 8.642 0.278 RESID 31 (S): N 114.019 114.019 115.394 -1.375 RESID 31 (S): HA 4.782 4.782 4.503 0.279 RESID 31 (S): C 171.150 171.150 174.470 -3.320 RESID 31 (S): CA 55.551 55.551 58.534 -2.983 RESID 31 (S): CB 62.259 62.259 64.635 -2.376 RESID 31 (S): H 8.006 8.006 8.042 -0.036 RESID 32 (E): N 121.455 121.455 119.519 1.936 RESID 32 (E): HA 4.740 4.740 4.621 0.119 RESID 32 (E): C 171.185 171.185 174.305 -3.120 RESID 32 (E): CA 52.081 52.081 55.533 -3.453 RESID 32 (E): CB 30.827 30.827 33.022 -2.195 RESID 32 (E): H 8.145 8.145 8.071 0.074 RESID 33 (L): N 126.176 126.176 123.205 2.971 RESID 33 (L): HA 5.306 5.306 4.518 0.788 RESID 33 (L): C 173.365 173.365 175.681 -2.316 RESID 33 (L): CA 51.440 51.440 54.303 -2.863 RESID 33 (L): CB 43.635 43.635 43.565 0.070 RESID 33 (L): H 8.589 8.589 8.527 0.062 RESID 34 (K): N 127.200 127.200 125.386 1.814 RESID 34 (K): HA 4.596 4.596 4.740 -0.144 RESID 34 (K): C 169.622 169.622 174.129 -4.507 RESID 34 (K): CA 52.329 52.329 54.697 -2.368 RESID 34 (K): CB 34.200 34.200 36.604 -2.404 RESID 34 (K): H 9.380 9.380 8.428 0.952 RESID 35 (E): N 122.324 122.324 120.466 1.858 RESID 35 (E): HA 3.333 3.333 5.301 -1.968 RESID 35 (E): C 172.734 172.734 174.994 -2.260 RESID 35 (E): CA 52.612 52.612 54.917 -2.305 RESID 35 (E): CB 29.319 29.319 33.471 -4.152 RESID 35 (E): H 8.094 8.094 8.638 -0.544 RESID 36 (V): N 126.781 126.781 120.193 6.588 RESID 36 (V): HA 3.839 3.839 4.480 -0.641 RESID 36 (V): C 171.482 171.482 174.695 -3.213 RESID 36 (V): CA 59.405 59.405 60.547 -1.142 RESID 36 (V): CB 29.348 29.348 35.012 -5.664 RESID 36 (V): H 8.660 8.660 8.946 -0.286 RESID 37 (K): N 126.065 126.065 121.173 4.892 RESID 37 (K): HA 4.965 4.965 4.565 0.400 RESID 37 (K): C 173.187 173.187 174.147 -0.960 RESID 37 (K): CA 52.280 52.280 54.513 -2.233 RESID 37 (K): CB 32.921 32.921 35.289 -2.368 RESID 37 (K): H 7.809 7.809 7.977 -0.168 RESID 38 (V): N 111.020 111.020 115.391 -4.371 RESID 38 (V): HA 4.824 4.824 4.810 0.014 RESID 38 (V): C 173.604 173.604 175.467 -1.863 RESID 38 (V): CA 56.383 56.383 59.328 -2.945 RESID 38 (V): CB 32.376 32.376 34.323 -1.947 RESID 38 (V): H 8.305 8.305 7.942 0.363 RESID 39 (S): N 117.887 117.887 116.200 1.687 RESID 39 (S): HA 4.183 4.183 4.510 -0.327 RESID 39 (S): C 173.538 173.538 175.157 -1.619 RESID 39 (S): CA 56.279 56.279 58.637 -2.358 RESID 39 (S): CB 60.537 60.537 63.924 -3.387 RESID 39 (S): H 8.847 8.847 8.456 0.391 RESID 40 (E): N 126.316 126.316 121.447 4.869 RESID 40 (E): HA 4.154 4.154 4.269 -0.115 RESID 40 (E): C 174.586 174.586 177.184 -2.598 RESID 40 (E): CA 55.812 55.812 57.363 -1.551 RESID 40 (E): CB 26.720 26.720 29.860 -3.140 RESID 40 (E): H 9.049 9.049 8.452 0.597 RESID 41 (G): N 112.494 112.494 110.895 1.599 RESID 41 (G): C 171.994 171.994 175.632 -3.638 RESID 41 (G): CA 42.462 42.462 46.382 -3.920 RESID 41 (G): H 8.780 8.780 8.989 -0.209 RESID 42 (T): N 118.631 118.631 115.482 3.149 RESID 42 (T): HA 3.582 3.582 3.760 -0.178 RESID 42 (T): C 171.225 171.225 173.402 -2.177 RESID 42 (T): CA 64.104 64.104 65.108 -1.004 RESID 42 (T): CB 65.914 65.914 69.281 -3.367 RESID 42 (T): H 7.737 7.737 7.566 0.171 RESID 43 (F): N 116.279 116.279 113.292 2.987 RESID 43 (F): HA 5.020 5.020 4.479 0.541 RESID 43 (F): C 170.141 170.141 173.712 -3.571 RESID 43 (F): CA 52.472 52.472 57.228 -4.756 RESID 43 (F): CB 37.385 37.385 42.262 -4.877 RESID 43 (F): H 8.114 8.114 7.565 0.549 RESID 44 (D): N 121.513 121.513 119.017 2.496 RESID 44 (D): HA 4.851 4.851 4.954 -0.103 RESID 44 (D): CA 50.212 50.212 52.313 -2.101 RESID 44 (D): CB 44.385 44.385 44.095 0.290 RESID 44 (D): H 7.774 7.774 8.457 -0.683 RESID 45 (A): N 125.663 125.663 123.248 2.415 RESID 45 (A): HA 4.211 4.211 4.915 -0.704 RESID 45 (A): C 175.139 175.139 176.163 -1.024 RESID 45 (A): CA 51.436 51.436 51.938 -0.502 RESID 45 (A): CB 16.232 16.232 18.397 -2.165 RESID 45 (A): H 8.324 8.324 8.473 -0.149 RESID 46 (D): N 119.288 119.288 120.772 -1.484 RESID 46 (D): HA 4.825 4.825 4.722 0.103 RESID 46 (D): C 175.013 175.013 175.541 -0.528 RESID 46 (D): CA 51.161 51.161 53.837 -2.675 RESID 46 (D): CB 41.233 41.233 43.866 -2.633 RESID 46 (D): H 9.618 9.618 7.910 1.708 RESID 47 (M): N 127.347 127.347 115.855 11.492 RESID 47 (M): HA 3.456 3.456 4.691 -1.235 RESID 47 (M): C 173.605 173.605 175.453 -1.848 RESID 47 (M): CA 56.699 56.699 56.047 0.652 RESID 47 (M): CB 29.930 29.930 34.295 -4.365 RESID 47 (M): H 9.178 9.178 7.705 1.473 RESID 48 (Y): N 121.040 121.040 117.566 3.474 RESID 48 (Y): HA 3.872 3.872 4.928 -1.056 RESID 48 (Y): CA 58.712 58.712 58.500 0.212 RESID 48 (Y): CB 33.638 33.638 37.945 -4.307 RESID 48 (Y): H 7.881 7.881 8.128 -0.247 RESID 49 (K): N 121.754 121.754 120.325 1.429 RESID 49 (K): HA 4.105 4.105 4.057 0.048 RESID 49 (K): CA 56.385 56.385 60.264 -3.878 RESID 49 (K): CB 29.164 29.164 32.392 -3.228 RESID 49 (K): H 8.365 8.365 8.219 0.146 RESID 50 (T): N 117.557 117.557 107.447 10.110 RESID 50 (T): HA 3.586 3.586 4.361 -0.775 RESID 50 (T): CA 65.634 65.634 64.587 1.047 RESID 50 (T): CB 65.904 65.904 68.150 -2.246 RESID 50 (T): H 8.007 8.007 8.330 -0.323 RESID 51 (S): N 115.110 115.110 119.355 -4.245 RESID 51 (S): HA 3.974 3.974 4.349 -0.375 RESID 51 (S): CA 59.042 59.042 62.364 -3.321 RESID 51 (S): CB 59.835 59.835 63.248 -3.413 RESID 51 (S): H 7.606 7.606 7.696 -0.090 RESID 52 (D): N 119.713 119.713 122.557 -2.844 RESID 52 (D): HA 4.308 4.308 4.410 -0.102 RESID 52 (D): CA 54.526 54.526 57.531 -3.005 RESID 52 (D): CB 37.688 37.688 41.007 -3.319 RESID 52 (D): H 7.552 7.552 7.652 -0.100 RESID 53 (I): N 121.982 121.982 119.366 2.616 RESID 53 (I): HA 3.722 3.722 3.549 0.173 RESID 53 (I): C 175.325 175.325 178.068 -2.743 RESID 53 (I): CA 62.544 62.544 65.246 -2.702 RESID 53 (I): CB 36.699 36.699 37.649 -0.950 RESID 53 (I): H 7.815 7.815 8.192 -0.377 RESID 54 (A): N 121.552 121.552 121.451 0.101 RESID 54 (A): HA 4.317 4.317 4.103 0.214 RESID 54 (A): C 177.475 177.475 179.816 -2.341 RESID 54 (A): CA 52.022 52.022 54.666 -2.644 RESID 54 (A): CB 15.984 15.984 18.389 -2.405 RESID 54 (A): H 8.332 8.332 7.657 0.675 RESID 55 (L): N 117.176 117.176 120.154 -2.978 RESID 55 (L): HA 3.934 3.934 3.904 0.030 RESID 55 (L): C 176.532 176.532 178.380 -1.848 RESID 55 (L): CA 55.331 55.331 57.655 -2.324 RESID 55 (L): CB 38.428 38.428 41.836 -3.408 RESID 55 (L): H 8.195 8.195 8.154 0.041 RESID 56 (D): N 120.056 120.056 117.597 2.459 RESID 56 (D): HA 4.467 4.467 4.458 0.009 RESID 56 (D): C 176.585 176.585 178.197 -1.612 RESID 56 (D): CA 54.550 54.550 57.325 -2.775 RESID 56 (D): CB 38.305 38.305 40.840 -2.534 RESID 56 (D): H 7.806 7.806 8.513 -0.707 RESID 57 (Q): N 120.020 120.020 116.210 3.810 RESID 57 (Q): HA 4.123 4.123 4.383 -0.260 RESID 57 (Q): C 175.689 175.689 176.534 -0.845 RESID 57 (Q): CA 54.405 54.405 56.270 -1.865 RESID 57 (Q): CB 23.769 23.769 29.015 -5.246 RESID 57 (Q): H 7.661 7.661 7.589 0.072 RESID 58 (I): N 120.644 120.644 118.959 1.685 RESID 58 (I): HA 3.576 3.576 4.357 -0.781 RESID 58 (I): C 176.237 176.237 177.120 -0.883 RESID 58 (I): CA 62.506 62.506 62.542 -0.036 RESID 58 (I): CB 36.029 36.029 39.002 -2.973 RESID 58 (I): H 8.228 8.228 7.460 0.768 RESID 59 (Q): N 115.498 115.498 118.670 -3.172 RESID 59 (Q): HA 4.142 4.142 4.157 -0.015 RESID 59 (Q): C 173.781 173.781 176.901 -3.120 RESID 59 (Q): CA 53.982 53.982 57.332 -3.350 RESID 59 (Q): CB 26.611 26.611 29.269 -2.658 RESID 59 (Q): H 8.331 8.331 8.334 -0.003 RESID 60 (G): N 106.623 106.623 104.815 1.808 RESID 60 (G): C 172.068 172.068 174.390 -2.322 RESID 60 (G): CA 42.873 42.873 45.145 -2.272 RESID 60 (G): H 7.611 7.611 8.402 -0.791 RESID 61 (N): N 117.691 117.691 118.459 -0.768 RESID 61 (N): HA 4.544 4.544 4.959 -0.415 RESID 61 (N): C 171.946 171.946 175.918 -3.972 RESID 61 (N): CA 51.569 51.569 53.267 -1.698 RESID 61 (N): CB 36.360 36.360 39.460 -3.100 RESID 61 (N): H 8.151 8.151 8.119 0.032 RESID 62 (K): N 118.289 118.289 121.562 -3.273 RESID 62 (K): HA 4.328 4.328 4.390 -0.062 RESID 62 (K): C 171.773 171.773 175.813 -4.040 RESID 62 (K): CA 51.296 51.296 55.649 -4.353 RESID 62 (K): CB 34.683 34.683 33.056 1.627 RESID 62 (K): H 7.242 7.242 8.183 -0.941 RESID 63 (D): N 119.888 119.888 118.403 1.485 RESID 63 (D): HA 4.416 4.416 4.555 -0.139 RESID 63 (D): C 174.476 174.476 175.313 -0.837 RESID 63 (D): CA 51.461 51.461 52.891 -1.430 RESID 63 (D): CB 38.515 38.515 42.086 -3.571 RESID 63 (D): H 8.230 8.230 8.046 0.184 RESID 64 (F): N 119.789 119.789 114.855 4.934 RESID 64 (F): HA 3.816 3.816 4.832 -1.016 RESID 64 (F): CA 56.250 56.250 54.172 2.079 RESID 64 (F): CB 35.034 35.034 37.847 -2.813 RESID 64 (F): H 8.428 8.428 7.524 0.904 RESID 65 (P): HA 4.313 4.313 4.546 -0.233 RESID 65 (P): C 173.975 173.975 175.602 -1.627 RESID 65 (P): CA 60.056 60.056 62.693 -2.637 RESID 65 (P): CB 29.520 29.520 32.631 -3.111 RESID 66 (E): N 121.326 121.326 116.934 4.392 RESID 66 (E): HA 4.233 4.233 4.768 -0.535 RESID 66 (E): C 173.978 173.978 175.686 -1.708 RESID 66 (E): CA 53.531 53.531 54.615 -1.084 RESID 66 (E): CB 27.700 27.700 32.303 -4.603 RESID 66 (E): H 8.225 8.225 8.497 -0.272 RESID 67 (I): N 113.897 113.897 117.123 -3.226 RESID 67 (I): HA 5.169 5.169 4.433 0.736 RESID 67 (I): C 172.791 172.791 175.580 -2.789 RESID 67 (I): CA 56.275 56.275 60.158 -3.883 RESID 67 (I): CB 39.016 39.016 39.433 -0.417 RESID 67 (I): H 8.366 8.366 8.230 0.136 RESID 68 (Q): N 121.654 121.654 122.973 -1.319 RESID 68 (Q): HA 4.519 4.519 4.608 -0.089 RESID 68 (Q): C 171.562 171.562 174.117 -2.555 RESID 68 (Q): CA 52.313 52.313 54.870 -2.557 RESID 68 (Q): CB 26.785 26.785 29.663 -2.878 RESID 68 (Q): H 8.763 8.763 8.528 0.235 RESID 69 (L): N 125.289 125.289 123.256 2.033 RESID 69 (L): HA 4.519 4.519 4.692 -0.173 RESID 69 (L): C 172.567 172.567 175.257 -2.690 RESID 69 (L): CA 51.797 51.797 54.317 -2.520 RESID 69 (L): CB 42.742 42.742 45.060 -2.318 RESID 69 (L): H 7.996 7.996 8.206 -0.210 RESID 70 (D): N 123.170 123.170 123.045 0.125 RESID 70 (D): HA 4.406 4.406 4.652 -0.246 RESID 70 (D): C 171.978 171.978 175.357 -3.379 RESID 70 (D): CA 51.682 51.682 54.153 -2.471 RESID 70 (D): CB 38.729 38.729 41.287 -2.558 RESID 70 (D): H 8.278 8.278 8.498 -0.220 RESID 71 (N): N 117.524 117.524 118.389 -0.865 RESID 71 (N): HA 4.327 4.327 4.727 -0.400 RESID 71 (N): C 171.825 171.825 174.226 -2.401 RESID 71 (N): CA 51.657 51.657 53.061 -1.404 RESID 71 (N): CB 35.230 35.230 38.455 -3.225 RESID 71 (N): H 8.372 8.372 8.411 -0.039 RESID 72 (I): N 124.515 124.515 124.179 0.336 RESID 72 (I): HA 3.929 3.929 4.201 -0.272 RESID 72 (I): C 171.607 171.607 174.118 -2.511 RESID 72 (I): CA 57.289 57.289 60.176 -2.887 RESID 72 (I): CB 38.760 38.760 40.595 -1.835 RESID 72 (I): H 7.653 7.653 8.091 -0.438 RESID 73 (D): N 125.182 125.182 127.361 -2.179 RESID 73 (D): HA 4.628 4.628 4.365 0.263 RESID 73 (D): C 173.980 173.980 175.658 -1.678 RESID 73 (D): CA 49.214 49.214 54.468 -5.254 RESID 73 (D): CB 36.902 36.902 41.321 -4.419 RESID 73 (D): H 8.382 8.382 8.584 -0.202 RESID 74 (Y): N 123.092 123.092 123.552 -0.460 RESID 74 (Y): HA 3.865 3.865 4.907 -1.042 RESID 74 (Y): C 173.582 173.582 176.555 -2.973 RESID 74 (Y): CA 59.486 59.486 57.853 1.633 RESID 74 (Y): CB 34.808 34.808 38.833 -4.025 RESID 74 (Y): H 7.348 7.348 8.586 -1.238 RESID 75 (N): N 109.447 109.447 117.562 -8.115 RESID 75 (N): HA 4.925 4.925 4.810 0.115 RESID 75 (N): C 172.570 172.570 175.731 -3.161 RESID 75 (N): CA 52.618 52.618 54.451 -1.833 RESID 75 (N): CB 35.534 35.534 39.067 -3.533 RESID 75 (N): H 8.040 8.040 8.049 -0.009 RESID 76 (N): N 117.411 117.411 116.198 1.213 RESID 76 (N): HA 4.454 4.454 4.648 -0.194 RESID 76 (N): C 171.155 171.155 174.876 -3.721 RESID 76 (N): CA 50.934 50.934 53.136 -2.202 RESID 76 (N): CB 35.658 35.658 38.882 -3.224 RESID 76 (N): H 7.750 7.750 7.703 0.047 RESID 77 (Y): N 116.878 116.878 118.722 -1.844 RESID 77 (Y): HA 4.354 4.354 4.570 -0.216 RESID 77 (Y): C 172.224 172.224 175.316 -3.092 RESID 77 (Y): CA 55.240 55.240 58.036 -2.796 RESID 77 (Y): CB 37.113 37.113 39.861 -2.748 RESID 77 (Y): H 7.789 7.789 7.645 0.144 RESID 78 (D): N 121.352 121.352 120.777 0.575 RESID 78 (D): HA 4.797 4.797 4.691 0.106 RESID 78 (D): C 172.623 172.623 175.632 -3.009 RESID 78 (D): CA 53.190 53.190 55.862 -2.672 RESID 78 (D): CB 41.035 41.035 43.195 -2.160 RESID 78 (D): H 9.036 9.036 8.396 0.640 RESID 79 (L): N 123.073 123.073 118.796 4.277 RESID 79 (L): HA 5.108 5.108 5.387 -0.279 RESID 79 (L): C 170.730 170.730 174.693 -3.963 RESID 79 (L): CA 51.257 51.257 53.738 -2.481 RESID 79 (L): CB 42.284 42.284 46.529 -4.245 RESID 79 (L): H 7.877 7.877 8.246 -0.369 RESID 80 (I): N 126.348 126.348 122.398 3.950 RESID 80 (I): HA 5.069 5.069 4.677 0.392 RESID 80 (I): C 171.584 171.584 174.377 -2.793 RESID 80 (I): CA 57.415 57.415 60.106 -2.691 RESID 80 (I): CB 37.998 37.998 40.607 -2.609 RESID 80 (I): H 8.704 8.704 8.249 0.455 RESID 81 (L): N 126.303 126.303 128.631 -2.328 RESID 81 (L): HA 5.123 5.123 4.989 0.134 RESID 81 (L): C 172.779 172.779 175.615 -2.836 RESID 81 (L): CA 49.509 49.509 54.427 -4.918 RESID 81 (L): CB 41.715 41.715 44.183 -2.468 RESID 81 (L): H 9.202 9.202 8.090 1.112 RESID 82 (I): N 120.931 120.931 123.143 -2.212 RESID 82 (I): HA 4.847 4.847 5.264 -0.417 RESID 82 (I): C 172.796 172.796 175.007 -2.211 RESID 82 (I): CA 56.881 56.881 59.732 -2.851 RESID 82 (I): CB 37.797 37.797 41.928 -4.131 RESID 82 (I): H 8.846 8.846 8.971 -0.125 RESID 83 (G): N 120.905 120.905 111.773 9.132 RESID 83 (G): CA 40.557 40.557 43.071 -2.514 RESID 83 (G): H 9.558 9.558 8.149 1.409 RESID 84 (S): N 116.601 116.601 114.472 2.129 RESID 84 (S): HA 5.476 5.476 5.077 0.399 RESID 84 (S): CA 51.324 51.324 55.588 -4.264 RESID 84 (S): CB 64.271 64.271 64.435 -0.164 RESID 84 (S): H 7.533 7.533 7.572 -0.039 RESID 85 (P): HA 5.163 5.163 4.469 0.694 RESID 85 (P): C 175.590 175.590 176.435 -0.845 RESID 85 (P): CA 58.883 58.883 62.312 -3.429 RESID 85 (P): CB 30.474 30.474 32.703 -2.229 RESID 86 (V): N 116.295 116.295 118.383 -2.088 RESID 86 (V): HA 3.821 3.821 4.353 -0.532 RESID 86 (V): C 172.692 172.692 175.608 -2.916 RESID 86 (V): CA 59.812 59.812 60.818 -1.006 RESID 86 (V): CB 30.083 30.083 33.241 -3.158 RESID 86 (V): H 7.246 7.246 7.584 -0.338 RESID 87 (W): N 131.042 131.042 124.053 6.989 RESID 87 (W): HA 4.311 4.311 4.766 -0.455 RESID 87 (W): C 173.323 173.323 175.694 -2.371 RESID 87 (W): CA 50.887 50.887 55.503 -4.616 RESID 87 (W): CB 27.310 27.310 32.927 -5.617 RESID 87 (W): H 9.555 9.555 8.717 0.838 RESID 88 (S): N 122.660 122.660 116.134 6.526 RESID 88 (S): HA 4.582 4.582 4.346 0.236 RESID 88 (S): C 172.096 172.096 175.502 -3.406 RESID 88 (S): CA 55.391 55.391 59.763 -4.372 RESID 88 (S): CB 57.813 57.813 61.833 -4.020 RESID 88 (S): H 10.257 10.257 8.979 1.278 RESID 89 (G): N 128.381 128.381 113.271 15.110 RESID 89 (G): CA 42.629 42.629 45.846 -3.217 RESID 89 (G): H 6.372 6.372 8.754 -2.382 RESID 90 (Y): N 120.345 120.345 115.028 5.317 RESID 90 (Y): HA 4.189 4.189 5.488 -1.299 RESID 90 (Y): CA 53.549 53.549 53.499 0.050 RESID 90 (Y): CB 37.195 37.195 38.255 -1.060 RESID 90 (Y): H 8.113 8.113 7.170 0.943 RESID 91 (P): HA 4.834 4.834 4.458 0.376 RESID 91 (P): C 170.911 170.911 177.387 -6.476 RESID 91 (P): CA 58.835 58.835 62.456 -3.621 RESID 91 (P): CB 26.070 26.070 32.273 -6.203 RESID 92 (A): N 120.629 120.629 124.387 -3.758 RESID 92 (A): HA 3.619 3.619 3.350 0.269 RESID 92 (A): C 176.782 176.782 176.492 0.290 RESID 92 (A): CA 49.417 49.417 50.727 -1.310 RESID 92 (A): CB 15.516 15.516 16.773 -1.258 RESID 92 (A): H 7.554 7.554 8.694 -1.140 RESID 93 (T): N 112.558 112.558 109.928 2.630 RESID 93 (T): CB 64.173 64.173 66.961 -2.788 RESID 93 (T): H 6.730 6.730 7.673 -0.943 RESID 94 (P): HA 3.859 3.859 4.240 -0.381 RESID 94 (P): C 173.309 173.309 177.248 -3.939 RESID 94 (P): CA 63.063 63.063 64.238 -1.175 RESID 94 (P): CB 29.279 29.279 32.332 -3.053 RESID 95 (I): N 111.014 111.014 119.646 -8.632 RESID 95 (I): HA 3.605 3.605 4.236 -0.631 RESID 95 (I): C 174.302 174.302 174.868 -0.566 RESID 95 (I): CA 57.181 57.181 59.248 -2.067 RESID 95 (I): CB 31.783 31.783 35.132 -3.349 RESID 95 (I): H 7.995 7.995 7.959 0.036 RESID 96 (K): N 123.208 123.208 121.039 2.169 RESID 96 (K): HA 3.092 3.092 4.622 -1.530 RESID 96 (K): C 174.451 174.451 177.435 -2.984 RESID 96 (K): CA 57.041 57.041 57.368 -0.327 RESID 96 (K): CB 28.747 28.747 34.531 -5.784 RESID 96 (K): H 6.928 6.928 7.813 -0.885 RESID 97 (T): N 113.320 113.320 117.792 -4.472 RESID 97 (T): HA 3.436 3.436 3.554 -0.118 RESID 97 (T): C 173.221 173.221 176.181 -2.960 RESID 97 (T): CA 62.710 62.710 66.148 -3.438 RESID 97 (T): CB 65.562 65.562 68.329 -2.767 RESID 97 (T): H 6.325 6.325 7.459 -1.134 RESID 98 (L): N 120.963 120.963 122.467 -1.504 RESID 98 (L): HA 3.625 3.625 3.994 -0.369 RESID 98 (L): C 174.713 174.713 177.675 -2.962 RESID 98 (L): CA 55.514 55.514 57.934 -2.420 RESID 98 (L): CB 39.728 39.728 41.717 -1.988 RESID 98 (L): H 7.536 7.536 7.772 -0.236 RESID 99 (L): N 118.859 118.859 117.164 1.695 RESID 99 (L): HA 3.672 3.672 3.773 -0.101 RESID 99 (L): C 177.458 177.458 178.179 -0.721 RESID 99 (L): CA 55.145 55.145 57.407 -2.262 RESID 99 (L): CB 38.857 38.857 41.380 -2.523 RESID 99 (L): H 8.179 8.179 7.729 0.450 RESID 100 (D): N 118.703 118.703 116.051 2.652 RESID 100 (D): HA 4.221 4.221 4.311 -0.090 RESID 100 (D): C 176.472 176.472 179.175 -2.703 RESID 100 (D): CA 54.307 54.307 56.782 -2.475 RESID 100 (D): CB 37.358 37.358 40.971 -3.613 RESID 100 (D): H 7.867 7.867 7.523 0.344 RESID 101 (Q): N 117.829 117.829 118.875 -1.046 RESID 101 (Q): HA 4.200 4.200 4.127 0.073 RESID 101 (Q): C 174.508 174.508 178.405 -3.897 RESID 101 (Q): CA 54.688 54.688 58.425 -3.737 RESID 101 (Q): CB 25.597 25.597 29.159 -3.562 RESID 101 (Q): H 7.597 7.597 7.567 0.030 RESID 102 (M): N 118.406 118.406 114.246 4.160 RESID 102 (M): HA 3.864 3.864 4.557 -0.693 RESID 102 (M): C 172.820 172.820 176.955 -4.135 RESID 102 (M): CA 53.298 53.298 56.612 -3.314 RESID 102 (M): CB 31.207 31.207 31.500 -0.293 RESID 102 (M): H 7.434 7.434 7.735 -0.301 RESID 103 (K): N 115.889 115.889 119.802 -3.913 RESID 103 (K): HA 3.919 3.919 4.069 -0.150 RESID 103 (K): C 173.938 173.938 177.413 -3.475 RESID 103 (K): CA 56.437 56.437 58.584 -2.147 RESID 103 (K): CB 29.263 29.263 31.628 -2.365 RESID 103 (K): H 6.881 6.881 7.602 -0.721 RESID 104 (N): N 114.951 114.951 114.564 0.387 RESID 104 (N): HA 4.731 4.731 4.949 -0.218 RESID 104 (N): C 172.617 172.617 175.228 -2.611 RESID 104 (N): CA 50.266 50.266 52.944 -2.678 RESID 104 (N): CB 35.783 35.783 40.033 -4.250 RESID 104 (N): H 8.493 8.493 8.362 0.131 RESID 105 (Y): N 122.680 122.680 120.575 2.105 RESID 105 (Y): HA 4.562 4.562 4.897 -0.335 RESID 105 (Y): CA 55.433 55.433 56.877 -1.444 RESID 105 (Y): CB 35.832 35.832 39.219 -3.387 RESID 105 (Y): H 8.217 8.217 7.633 0.584 RESID 106 (R): N 128.872 128.872 120.260 8.612 RESID 106 (R): HA 4.265 4.265 3.913 0.352 RESID 106 (R): CA 52.982 52.982 55.273 -2.291 RESID 106 (R): CB 28.130 28.130 33.401 -5.271 RESID 106 (R): H 8.801 8.801 8.493 0.308 RESID 107 (G): CA 42.401 42.401 44.649 -2.248 RESID 108 (E): N 117.000 117.000 119.963 -2.963 RESID 108 (E): HA 4.626 4.626 5.113 -0.487 RESID 108 (E): C 174.125 174.125 175.232 -1.107 RESID 108 (E): CA 53.788 53.788 55.317 -1.529 RESID 108 (E): CB 30.440 30.440 33.761 -3.321 RESID 108 (E): H 7.514 7.514 8.216 -0.702 RESID 109 (V): N 123.398 123.398 120.023 3.375 RESID 109 (V): HA 5.337 5.337 4.999 0.338 RESID 109 (V): C 170.606 170.606 173.665 -3.059 RESID 109 (V): CA 57.280 57.280 60.907 -3.627 RESID 109 (V): CB 32.657 32.657 36.066 -3.409 RESID 109 (V): H 8.942 8.942 8.014 0.928 RESID 110 (A): N 127.905 127.905 128.352 -0.447 RESID 110 (A): HA 4.627 4.627 4.820 -0.193 RESID 110 (A): C 173.195 173.195 174.871 -1.676 RESID 110 (A): CA 47.346 47.346 49.547 -2.201 RESID 110 (A): CB 18.325 18.325 21.904 -3.579 RESID 110 (A): H 8.776 8.776 8.615 0.161 RESID 111 (S): N 110.523 110.523 114.860 -4.337 RESID 111 (S): HA 5.562 5.562 5.560 0.002 RESID 111 (S): C 170.719 170.719 173.318 -2.599 RESID 111 (S): CA 51.314 51.314 57.127 -5.813 RESID 111 (S): CB 61.907 61.907 64.871 -2.963 RESID 111 (S): H 7.480 7.480 7.915 -0.435 RESID 112 (F): N 125.567 125.567 122.495 3.072 RESID 112 (F): HA 6.356 6.356 6.190 0.166 RESID 112 (F): C 169.536 169.536 173.459 -3.923 RESID 112 (F): CA 50.371 50.371 55.556 -5.184 RESID 112 (F): CB 39.788 39.788 43.364 -3.576 RESID 112 (F): H 7.848 7.848 8.308 -0.460 RESID 113 (F): N 115.065 115.065 113.811 1.254 RESID 113 (F): HA 6.104 6.104 4.781 1.323 RESID 113 (F): C 173.006 173.006 173.467 -0.461 RESID 113 (F): CA 50.262 50.262 55.619 -5.357 RESID 113 (F): CB 38.749 38.749 41.115 -2.366 RESID 113 (F): H 7.361 7.361 7.941 -0.580 RESID 114 (T): N 108.014 108.014 113.760 -5.746 RESID 114 (T): HA 4.999 4.999 4.655 0.344 RESID 114 (T): C 169.874 169.874 173.822 -3.948 RESID 114 (T): CA 56.500 56.500 60.875 -4.375 RESID 114 (T): CB 68.809 68.809 70.088 -1.279 RESID 114 (T): H 7.867 7.867 7.768 0.099 RESID 115 (S): N 115.049 115.049 120.244 -5.195 RESID 115 (S): HA 5.613 5.613 4.544 1.069 RESID 115 (S): C 171.247 171.247 173.795 -2.548 RESID 115 (S): CA 54.830 54.830 56.915 -2.085 RESID 115 (S): CB 63.992 63.992 65.837 -1.845 RESID 115 (S): H 8.970 8.970 8.363 0.607 RESID 116 (A): N 122.671 122.671 123.936 -1.265 RESID 116 (A): HA 4.985 4.985 4.491 0.494 RESID 116 (A): C 176.180 176.180 177.710 -1.530 RESID 116 (A): CA 49.200 49.200 51.014 -1.815 RESID 116 (A): CB 15.995 15.995 17.870 -1.875 RESID 116 (A): H 8.963 8.963 9.013 -0.050 RESID 117 (G): N 107.387 107.387 108.019 -0.632 RESID 117 (G): C 172.528 172.528 174.385 -1.857 RESID 117 (G): CA 43.732 43.732 45.664 -1.932 RESID 117 (G): H 9.340 9.340 7.984 1.356 RESID 118 (T): N 113.481 113.481 112.061 1.420 RESID 118 (T): HA 4.651 4.651 4.471 0.180 RESID 118 (T): C 172.067 172.067 173.361 -1.294 RESID 118 (T): CA 57.357 57.357 60.049 -2.692 RESID 118 (T): CB 69.475 69.475 71.020 -1.545 RESID 118 (T): H 9.373 9.373 7.538 1.835 RESID 119 (N): N 113.202 113.202 115.660 -2.458 RESID 119 (N): HA 4.618 4.618 4.127 0.491 RESID 119 (N): C 173.114 173.114 175.341 -2.227 RESID 119 (N): CA 51.684 51.684 53.614 -1.931 RESID 119 (N): CB 33.730 33.730 37.017 -3.287 RESID 119 (N): H 8.908 8.908 8.629 0.279 RESID 120 (H): N 117.315 117.315 119.228 -1.913 RESID 120 (H): HA 3.786 3.786 4.230 -0.444 RESID 120 (H): C 174.381 174.381 176.645 -2.264 RESID 120 (H): CA 54.516 54.516 60.357 -5.841 RESID 120 (H): CB 26.504 26.504 30.106 -3.602 RESID 120 (H): H 8.074 8.074 8.393 -0.319 RESID 121 (K): N 118.678 118.678 117.443 1.235 RESID 121 (K): HA 3.834 3.834 3.911 -0.077 RESID 121 (K): C 176.564 176.564 178.320 -1.756 RESID 121 (K): CA 57.295 57.295 59.507 -2.212 RESID 121 (K): CB 28.942 28.942 32.111 -3.169 RESID 121 (K): H 8.336 8.336 8.470 -0.134 RESID 122 (A): N 122.146 122.146 121.843 0.303 RESID 122 (A): HA 3.695 3.695 3.755 -0.060 RESID 122 (A): C 175.163 175.163 179.661 -4.498 RESID 122 (A): CA 51.692 51.692 54.737 -3.045 RESID 122 (A): CB 15.718 15.718 17.811 -2.093 RESID 122 (A): H 7.584 7.584 7.262 0.322 RESID 123 (Y): N 119.730 119.730 117.981 1.749 RESID 123 (Y): HA 3.153 3.153 4.326 -1.173 RESID 123 (Y): C 174.340 174.340 178.976 -4.636 RESID 123 (Y): CA 60.398 60.398 60.031 0.367 RESID 123 (Y): CB 34.663 34.663 37.100 -2.437 RESID 123 (Y): H 7.317 7.317 7.682 -0.365 RESID 124 (V): N 118.649 118.649 118.460 0.189 RESID 124 (V): HA 3.202 3.202 3.524 -0.322 RESID 124 (V): C 175.603 175.603 178.484 -2.881 RESID 124 (V): CA 64.680 64.680 66.754 -2.074 RESID 124 (V): CB 29.289 29.289 31.278 -1.989 RESID 124 (V): H 7.799 7.799 7.923 -0.124 RESID 125 (S): N 114.475 114.475 115.957 -1.482 RESID 125 (S): HA 4.032 4.032 4.225 -0.193 RESID 125 (S): C 174.849 174.849 176.964 -2.115 RESID 125 (S): CA 59.002 59.002 62.245 -3.243 RESID 125 (S): CB 59.613 59.613 63.098 -3.485 RESID 125 (S): H 7.766 7.766 7.619 0.147 RESID 126 (H): N 119.326 119.326 121.391 -2.065 RESID 126 (H): HA 4.127 4.127 4.276 -0.149 RESID 126 (H): C 172.865 172.865 177.857 -4.992 RESID 126 (H): CA 55.706 55.706 58.994 -3.288 RESID 126 (H): CB 25.993 25.993 30.100 -4.107 RESID 126 (H): H 8.569 8.569 8.595 -0.026 RESID 127 (F): N 121.044 121.044 120.189 0.855 RESID 127 (F): HA 3.174 3.174 4.287 -1.113 RESID 127 (F): C 173.378 173.378 176.348 -2.970 RESID 127 (F): CA 60.867 60.867 60.515 0.352 RESID 127 (F): CB 36.054 36.054 39.018 -2.964 RESID 127 (F): H 9.139 9.139 8.733 0.406 RESID 128 (N): N 114.893 114.893 116.623 -1.730 RESID 128 (N): HA 4.040 4.040 4.098 -0.058 RESID 128 (N): C 175.230 175.230 178.173 -2.943 RESID 128 (N): CA 54.300 54.300 56.359 -2.059 RESID 128 (N): CB 36.171 36.171 38.295 -2.124 RESID 128 (N): H 7.774 7.774 7.952 -0.178 RESID 129 (E): N 119.804 119.804 121.292 -1.488 RESID 129 (E): HA 4.040 4.040 3.870 0.170 RESID 129 (E): C 177.052 177.052 178.804 -1.752 RESID 129 (E): CA 56.730 56.730 59.541 -2.811 RESID 129 (E): CB 27.196 27.196 29.322 -2.126 RESID 129 (E): H 7.577 7.577 7.825 -0.248 RESID 130 (W): N 120.979 120.979 116.652 4.327 RESID 130 (W): HA 4.457 4.457 4.338 0.119 RESID 130 (W): C 174.329 174.329 175.581 -1.252 RESID 130 (W): CA 54.688 54.688 58.108 -3.421 RESID 130 (W): CB 26.991 26.991 29.317 -2.326 RESID 130 (W): H 8.225 8.225 7.358 0.867 RESID 131 (A): N 120.450 120.450 117.577 2.873 RESID 131 (A): HA 3.936 3.936 4.418 -0.482 RESID 131 (A): C 172.487 172.487 175.452 -2.965 RESID 131 (A): CA 48.434 48.434 50.849 -2.415 RESID 131 (A): CB 16.288 16.288 19.720 -3.432 RESID 131 (A): H 8.081 8.081 7.168 0.913 RESID 132 (D): N 117.813 117.813 120.700 -2.887 RESID 132 (D): HA 4.208 4.208 4.391 -0.183 RESID 132 (D): C 173.804 173.804 176.336 -2.532 RESID 132 (D): CA 54.181 54.181 55.572 -1.391 RESID 132 (D): CB 39.321 39.321 40.131 -0.810 RESID 132 (D): H 6.772 6.772 7.510 -0.738 RESID 133 (G): N 115.052 115.052 112.983 2.069 RESID 133 (G): C 172.078 172.078 173.879 -1.801 RESID 133 (G): CA 42.420 42.420 45.094 -2.674 RESID 133 (G): H 8.626 8.626 7.890 0.736 RESID 134 (L): N 120.063 120.063 123.294 -3.231 RESID 134 (L): HA 4.472 4.472 4.673 -0.201 RESID 134 (L): C 174.079 174.079 176.202 -2.123 RESID 134 (L): CA 50.964 50.964 53.947 -2.983 RESID 134 (L): CB 40.370 40.370 42.676 -2.306 RESID 134 (L): H 8.094 8.094 8.092 0.002 RESID 135 (N): N 119.292 119.292 121.688 -2.396 RESID 135 (N): HA 4.623 4.623 4.731 -0.108 RESID 135 (N): C 170.527 170.527 174.691 -4.164 RESID 135 (N): CA 49.002 49.002 52.925 -3.922 RESID 135 (N): CB 33.560 33.560 38.019 -4.459 RESID 135 (N): H 8.513 8.513 8.761 -0.248 RESID 136 (V): N 125.412 125.412 124.406 1.006 RESID 136 (V): HA 4.606 4.606 4.235 0.371 RESID 136 (V): C 175.420 175.420 176.910 -1.490 RESID 136 (V): CA 58.382 58.382 63.644 -5.262 RESID 136 (V): CB 29.247 29.247 32.289 -3.042 RESID 136 (V): H 7.648 7.648 7.937 -0.289 RESID 137 (I): N 121.881 121.881 119.621 2.260 RESID 137 (I): HA 4.433 4.433 4.655 -0.222 RESID 137 (I): C 173.906 173.906 174.996 -1.090 RESID 137 (I): CA 58.978 58.978 60.579 -1.601 RESID 137 (I): CB 36.196 36.196 38.853 -2.657 RESID 137 (I): H 9.139 9.139 9.057 0.082 RESID 138 (G): N 108.226 108.226 106.902 1.324 RESID 138 (G): CA 43.391 43.391 45.575 -2.184 RESID 138 (G): H 6.645 6.645 7.481 -0.836 RESID 139 (V): N 119.408 119.408 122.225 -2.817 RESID 139 (V): HA 5.357 5.357 5.283 0.074 RESID 139 (V): C 172.327 172.327 175.739 -3.412 RESID 139 (V): CA 58.267 58.267 61.154 -2.888 RESID 139 (V): CB 32.743 32.743 32.294 0.449 RESID 139 (V): H 8.092 8.092 8.655 -0.563 RESID 140 (A): N 127.415 127.415 132.740 -5.325 RESID 140 (A): HA 4.445 4.445 5.230 -0.785 RESID 140 (A): C 170.718 170.718 175.329 -4.611 RESID 140 (A): CA 48.900 48.900 51.177 -2.277 RESID 140 (A): CB 21.059 21.059 22.644 -1.585 RESID 140 (A): H 9.093 9.093 9.566 -0.473 RESID 141 (R): N 119.287 119.287 118.257 1.030 RESID 141 (R): HA 2.487 2.487 5.114 -2.627 RESID 141 (R): C 173.375 173.375 175.973 -2.598 RESID 141 (R): CA 51.884 51.884 54.706 -2.822 RESID 141 (R): CB 28.684 28.684 33.010 -4.325 RESID 141 (R): H 7.620 7.620 8.355 -0.735 RESID 142 (D): N 125.999 125.999 120.420 5.579 RESID 142 (D): HA 3.724 3.724 4.312 -0.588 RESID 142 (D): C 169.292 169.292 175.388 -6.096 RESID 142 (D): CA 53.338 53.338 56.692 -3.354 RESID 142 (D): CB 36.677 36.677 40.786 -4.109 RESID 142 (D): H 9.482 9.482 8.552 0.930 RESID 143 (D): N 119.293 119.293 119.966 -0.673 RESID 143 (D): HA 4.306 4.306 4.500 -0.194 RESID 143 (D): C 175.686 175.686 175.894 -0.208 RESID 143 (D): CA 48.905 48.905 53.004 -4.099 RESID 143 (D): CB 36.312 36.312 39.676 -3.364 RESID 143 (D): H 8.108 8.108 8.493 -0.385 RESID 144 (S): N 115.303 115.303 114.346 0.957 RESID 144 (S): HA 3.740 3.740 4.510 -0.770 RESID 144 (S): C 172.925 172.925 174.876 -1.951 RESID 144 (S): CA 59.213 59.213 58.763 0.450 RESID 144 (S): CB 60.806 60.806 63.973 -3.167 RESID 144 (S): H 7.642 7.642 7.744 -0.102 RESID 145 (E): N 119.523 119.523 121.722 -2.199 RESID 145 (E): HA 4.306 4.306 4.156 0.150 RESID 145 (E): CA 52.039 52.039 55.733 -3.694 RESID 145 (E): CB 26.800 26.800 29.422 -2.622 RESID 145 (E): H 7.771 7.771 8.063 -0.292 RESID 146 (V): N 118.683 118.683 121.331 -2.648 RESID 146 (V): HA 2.941 2.941 3.543 -0.602 RESID 146 (V): C 174.591 174.591 177.484 -2.893 RESID 146 (V): CA 63.932 63.932 66.203 -2.271 RESID 146 (V): CB 29.047 29.047 31.335 -2.288 RESID 146 (V): H 6.352 6.352 7.798 -1.446 RESID 147 (D): N 119.312 119.312 117.174 2.138 RESID 147 (D): HA 4.055 4.055 4.442 -0.387 RESID 147 (D): C 174.783 174.783 176.722 -1.939 RESID 147 (D): CA 54.241 54.241 56.514 -2.273 RESID 147 (D): CB 37.233 37.233 40.313 -3.080 RESID 147 (D): H 8.370 8.370 8.582 -0.212 RESID 148 (K): N 119.342 119.342 114.595 4.747 RESID 148 (K): HA 3.937 3.937 4.610 -0.673 RESID 148 (K): C 176.384 176.384 177.995 -1.611 RESID 148 (K): CA 55.706 55.706 56.258 -0.552 RESID 148 (K): CB 29.511 29.511 33.045 -3.534 RESID 148 (K): H 7.040 7.040 7.649 -0.609 RESID 149 (W): N 118.258 118.258 121.427 -3.169 RESID 149 (W): HA 4.591 4.591 4.948 -0.357 RESID 149 (W): C 174.212 174.212 176.125 -1.913 RESID 149 (W): CA 53.745 53.745 55.767 -2.022 RESID 149 (W): CB 26.940 26.940 29.027 -2.087 RESID 149 (W): H 7.811 7.811 7.487 0.324 RESID 150 (S): N 109.618 109.618 112.561 -2.943 RESID 150 (S): HA 4.234 4.234 4.693 -0.459 RESID 150 (S): C 170.189 170.189 174.449 -4.260 RESID 150 (S): CA 56.695 56.695 57.290 -0.595 RESID 150 (S): CB 61.935 61.935 63.301 -1.366 RESID 150 (S): H 7.793 7.793 8.030 -0.237 N HA C CA CB H RESID 4 (K): 1.184 -0.233 0.062 -2.293 -1.388 0.528 RESID 5 (K): 7.642 -0.170 -0.092 -0.647 -6.755 1.752 RESID 6 (T): 9.038 0.596 -2.888 -1.357 -1.450 -0.075 RESID 7 (L): 1.165 0.193 -4.317 -3.704 -1.271 0.140 RESID 8 (I): -0.678 0.704 -3.816 -5.057 -1.130 1.131 RESID 9 (L): -1.067 0.728 -2.106 -4.111 0.673 0.321 RESID 10 (Y): -8.447 0.412 -7.128 -1.683 -1.898 -0.752 RESID 11 (Y): 0.639 -0.576 -5.123 -1.695 -1.334 -0.529 RESID 12 (S): 0.540 0.190 -2.809 -2.764 -2.696 -0.481 RESID 13 (W): 7.975 0.604 -0.573 -2.331 -1.973 1.279 RESID 14 (S): 1.994 -0.229 -1.546 -4.616 -3.278 1.402 RESID 15 (G): 1.852 ----- ----- -1.161 ----- -0.903 RESID 16 (E): 7.638 -0.335 ----- -0.200 -3.671 3.332 RESID 17 (T): 6.788 -0.090 -3.284 -1.346 -4.531 2.875 RESID 18 (K): -2.067 -1.312 -5.066 -2.281 -2.313 -1.519 RESID 19 (K): -2.103 -0.170 ----- -2.503 -2.809 -0.518 RESID 20 (M): 1.677 0.183 -3.670 -4.891 -5.716 -0.120 RESID 21 (A): 2.085 -0.760 -2.709 -3.056 -1.940 0.582 RESID 22 (E): 0.432 -0.375 -1.956 -1.959 -2.834 -0.013 RESID 23 (K): 1.799 -0.333 -1.358 -1.386 -2.793 0.378 RESID 24 (I): 2.620 -0.308 -2.926 -2.029 -2.899 0.226 RESID 25 (N): -0.207 -0.120 -3.886 -4.327 -0.262 0.184 RESID 26 (S): -1.853 -0.164 -2.922 -2.551 -2.583 -0.444 RESID 27 (E): 1.063 -0.339 -1.978 -1.604 -3.836 -0.175 RESID 28 (I): 0.529 -0.040 -2.783 -2.213 -4.616 -0.010 RESID 29 (K): 8.718 -0.165 -2.746 -1.732 -3.403 -0.013 RESID 30 (D): -1.359 -0.130 -3.592 -1.329 -1.894 0.278 RESID 31 (S): -1.375 0.279 -3.320 -2.983 -2.376 -0.036 RESID 32 (E): 1.936 0.119 -3.120 -3.453 -2.195 0.074 RESID 33 (L): 2.971 0.788 -2.316 -2.863 0.070 0.062 RESID 34 (K): 1.814 -0.144 -4.507 -2.368 -2.404 0.952 RESID 35 (E): 1.858 -1.968 -2.260 -2.305 -4.152 -0.544 RESID 36 (V): 6.588 -0.641 -3.213 -1.142 -5.664 -0.286 RESID 37 (K): 4.892 0.400 -0.960 -2.233 -2.368 -0.168 RESID 38 (V): -4.371 0.014 -1.863 -2.945 -1.947 0.363 RESID 39 (S): 1.687 -0.327 -1.619 -2.358 -3.387 0.391 RESID 40 (E): 4.869 -0.115 -2.598 -1.551 -3.140 0.597 RESID 41 (G): 1.599 ----- -3.638 -3.920 ----- -0.209 RESID 42 (T): 3.149 -0.178 -2.177 -1.004 -3.367 0.171 RESID 43 (F): 2.987 0.541 -3.571 -4.756 -4.877 0.549 RESID 44 (D): 2.496 -0.103 ----- -2.101 0.290 -0.683 RESID 45 (A): 2.415 -0.704 -1.024 -0.502 -2.165 -0.149 RESID 46 (D): -1.484 0.103 -0.528 -2.675 -2.633 1.708 RESID 47 (M): 11.492 -1.235 -1.848 0.652 -4.365 1.473 RESID 48 (Y): 3.474 -1.056 ----- 0.212 -4.307 -0.247 RESID 49 (K): 1.429 0.048 ----- -3.878 -3.228 0.146 RESID 50 (T): 10.110 -0.775 ----- 1.047 -2.246 -0.323 RESID 51 (S): -4.245 -0.375 ----- -3.321 -3.413 -0.090 RESID 52 (D): -2.844 -0.102 ----- -3.005 -3.319 -0.100 RESID 53 (I): 2.616 0.173 -2.743 -2.702 -0.950 -0.377 RESID 54 (A): 0.101 0.214 -2.341 -2.644 -2.405 0.675 RESID 55 (L): -2.978 0.030 -1.848 -2.324 -3.408 0.041 RESID 56 (D): 2.459 0.009 -1.612 -2.775 -2.534 -0.707 RESID 57 (Q): 3.810 -0.260 -0.845 -1.865 -5.246 0.072 RESID 58 (I): 1.685 -0.781 -0.883 -0.036 -2.973 0.768 RESID 59 (Q): -3.172 -0.015 -3.120 -3.350 -2.658 -0.003 RESID 60 (G): 1.808 ----- -2.322 -2.272 ----- -0.791 RESID 61 (N): -0.768 -0.415 -3.972 -1.698 -3.100 0.032 RESID 62 (K): -3.273 -0.062 -4.040 -4.353 1.627 -0.941 RESID 63 (D): 1.485 -0.139 -0.837 -1.430 -3.571 0.184 RESID 64 (F): 4.934 -1.016 ----- 2.079 -2.813 0.904 RESID 65 (P): ----- -0.233 -1.627 -2.637 -3.111 ----- RESID 66 (E): 4.392 -0.535 -1.708 -1.084 -4.603 -0.272 RESID 67 (I): -3.226 0.736 -2.789 -3.883 -0.417 0.136 RESID 68 (Q): -1.319 -0.089 -2.555 -2.557 -2.878 0.235 RESID 69 (L): 2.033 -0.173 -2.690 -2.520 -2.318 -0.210 RESID 70 (D): 0.125 -0.246 -3.379 -2.471 -2.558 -0.220 RESID 71 (N): -0.865 -0.400 -2.401 -1.404 -3.225 -0.039 RESID 72 (I): 0.336 -0.272 -2.511 -2.887 -1.835 -0.438 RESID 73 (D): -2.179 0.263 -1.678 -5.254 -4.419 -0.202 RESID 74 (Y): -0.460 -1.042 -2.973 1.633 -4.025 -1.238 RESID 75 (N): -8.115 0.115 -3.161 -1.833 -3.533 -0.009 RESID 76 (N): 1.213 -0.194 -3.721 -2.202 -3.224 0.047 RESID 77 (Y): -1.844 -0.216 -3.092 -2.796 -2.748 0.144 RESID 78 (D): 0.575 0.106 -3.009 -2.672 -2.160 0.640 RESID 79 (L): 4.277 -0.279 -3.963 -2.481 -4.245 -0.369 RESID 80 (I): 3.950 0.392 -2.793 -2.691 -2.609 0.455 RESID 81 (L): -2.328 0.134 -2.836 -4.918 -2.468 1.112 RESID 82 (I): -2.212 -0.417 -2.211 -2.851 -4.131 -0.125 RESID 83 (G): 9.132 ----- ----- -2.514 ----- 1.409 RESID 84 (S): 2.129 0.399 ----- -4.264 -0.164 -0.039 RESID 85 (P): ----- 0.694 -0.845 -3.429 -2.229 ----- RESID 86 (V): -2.088 -0.532 -2.916 -1.006 -3.158 -0.338 RESID 87 (W): 6.989 -0.455 -2.371 -4.616 -5.617 0.838 RESID 88 (S): 6.526 0.236 -3.406 -4.372 -4.020 1.278 RESID 89 (G): 15.110 ----- ----- -3.217 ----- -2.382 RESID 90 (Y): 5.317 -1.299 ----- 0.050 -1.060 0.943 RESID 91 (P): ----- 0.376 -6.476 -3.621 -6.203 ----- RESID 92 (A): -3.758 0.269 0.290 -1.310 -1.258 -1.140 RESID 93 (T): 2.630 ----- ----- ----- -2.788 -0.943 RESID 94 (P): ----- -0.381 -3.939 -1.175 -3.053 ----- RESID 95 (I): -8.632 -0.631 -0.566 -2.067 -3.349 0.036 RESID 96 (K): 2.169 -1.530 -2.984 -0.327 -5.784 -0.885 RESID 97 (T): -4.472 -0.118 -2.960 -3.438 -2.767 -1.134 RESID 98 (L): -1.504 -0.369 -2.962 -2.420 -1.988 -0.236 RESID 99 (L): 1.695 -0.101 -0.721 -2.262 -2.523 0.450 RESID 100 (D): 2.652 -0.090 -2.703 -2.475 -3.613 0.344 RESID 101 (Q): -1.046 0.073 -3.897 -3.737 -3.562 0.030 RESID 102 (M): 4.160 -0.693 -4.135 -3.314 -0.293 -0.301 RESID 103 (K): -3.913 -0.150 -3.475 -2.147 -2.365 -0.721 RESID 104 (N): 0.387 -0.218 -2.611 -2.678 -4.250 0.131 RESID 105 (Y): 2.105 -0.335 ----- -1.444 -3.387 0.584 RESID 106 (R): 8.612 0.352 ----- -2.291 -5.271 0.308 RESID 107 (G): ----- ----- ----- -2.248 ----- ----- RESID 108 (E): -2.963 -0.487 -1.107 -1.529 -3.321 -0.702 RESID 109 (V): 3.375 0.338 -3.059 -3.627 -3.409 0.928 RESID 110 (A): -0.447 -0.193 -1.676 -2.201 -3.579 0.161 RESID 111 (S): -4.337 0.002 -2.599 -5.813 -2.963 -0.435 RESID 112 (F): 3.072 0.166 -3.923 -5.184 -3.576 -0.460 RESID 113 (F): 1.254 1.323 -0.461 -5.357 -2.366 -0.580 RESID 114 (T): -5.746 0.344 -3.948 -4.375 -1.279 0.099 RESID 115 (S): -5.195 1.069 -2.548 -2.085 -1.845 0.607 RESID 116 (A): -1.265 0.494 -1.530 -1.815 -1.875 -0.050 RESID 117 (G): -0.632 ----- -1.857 -1.932 ----- 1.356 RESID 118 (T): 1.420 0.180 -1.294 -2.692 -1.545 1.835 RESID 119 (N): -2.458 0.491 -2.227 -1.931 -3.287 0.279 RESID 120 (H): -1.913 -0.444 -2.264 -5.841 -3.602 -0.319 RESID 121 (K): 1.235 -0.077 -1.756 -2.212 -3.169 -0.134 RESID 122 (A): 0.303 -0.060 -4.498 -3.045 -2.093 0.322 RESID 123 (Y): 1.749 -1.173 -4.636 0.367 -2.437 -0.365 RESID 124 (V): 0.189 -0.322 -2.881 -2.074 -1.989 -0.124 RESID 125 (S): -1.482 -0.193 -2.115 -3.243 -3.485 0.147 RESID 126 (H): -2.065 -0.149 -4.992 -3.288 -4.107 -0.026 RESID 127 (F): 0.855 -1.113 -2.970 0.352 -2.964 0.406 RESID 128 (N): -1.730 -0.058 -2.943 -2.059 -2.124 -0.178 RESID 129 (E): -1.488 0.170 -1.752 -2.811 -2.126 -0.248 RESID 130 (W): 4.327 0.119 -1.252 -3.421 -2.326 0.867 RESID 131 (A): 2.873 -0.482 -2.965 -2.415 -3.432 0.913 RESID 132 (D): -2.887 -0.183 -2.532 -1.391 -0.810 -0.738 RESID 133 (G): 2.069 ----- -1.801 -2.674 ----- 0.736 RESID 134 (L): -3.231 -0.201 -2.123 -2.983 -2.306 0.002 RESID 135 (N): -2.396 -0.108 -4.164 -3.922 -4.459 -0.248 RESID 136 (V): 1.006 0.371 -1.490 -5.262 -3.042 -0.289 RESID 137 (I): 2.260 -0.222 -1.090 -1.601 -2.657 0.082 RESID 138 (G): 1.324 ----- ----- -2.184 ----- -0.836 RESID 139 (V): -2.817 0.074 -3.412 -2.888 0.449 -0.563 RESID 140 (A): -5.325 -0.785 -4.611 -2.277 -1.585 -0.473 RESID 141 (R): 1.030 -2.627 -2.598 -2.822 -4.325 -0.735 RESID 142 (D): 5.579 -0.588 -6.096 -3.354 -4.109 0.930 RESID 143 (D): -0.673 -0.194 -0.208 -4.099 -3.364 -0.385 RESID 144 (S): 0.957 -0.770 -1.951 0.450 -3.167 -0.102 RESID 145 (E): -2.199 0.150 ----- -3.694 -2.622 -0.292 RESID 146 (V): -2.648 -0.602 -2.893 -2.271 -2.288 -1.446 RESID 147 (D): 2.138 -0.387 -1.939 -2.273 -3.080 -0.212 RESID 148 (K): 4.747 -0.673 -1.611 -0.552 -3.534 -0.609 RESID 149 (W): -3.169 -0.357 -1.913 -2.022 -2.087 0.324 RESID 150 (S): -2.943 -0.459 -4.260 -0.595 -1.366 -0.237 DATA CS_STAT_INFO N RMS: 3.932 ppm Count: 143 Average Difference: -0.902 +/- 3.840 ppm DATA CS_STAT_INFO HA RMS: 0.566 ppm Count: 138 Average Difference: 0.179 +/- 0.539 ppm DATA CS_STAT_INFO C RMS: 2.933 ppm Count: 127 Average Difference: 2.630 +/- 1.302 ppm DATA CS_STAT_INFO CA RMS: 2.824 ppm Count: 147 Average Difference: 2.441 +/- 1.425 ppm DATA CS_STAT_INFO CB RMS: 3.123 ppm Count: 139 Average Difference: 2.811 +/- 1.366 ppm DATA CS_STAT_INFO HN RMS: 0.762 ppm Count: 143 Average Difference: -0.069 +/- 0.761 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.638 125.638 126.695 -1.057 RESID 3 (A): HA 4.365 4.365 4.532 -0.167 RESID 3 (A): CA 49.298 49.298 52.196 -2.898 RESID 3 (A): CB 16.859 16.859 20.149 -3.290 RESID 3 (A): H 8.325 8.325 8.158 0.167 RESID 4 (K): N 121.813 121.813 119.331 2.482 RESID 4 (K): HA 4.227 4.227 4.538 -0.311 RESID 4 (K): C 174.574 174.574 173.999 0.575 RESID 4 (K): CA 53.781 53.781 55.317 -1.536 RESID 4 (K): CB 31.490 31.490 34.474 -2.983 RESID 4 (K): H 8.486 8.486 7.912 0.574 RESID 5 (K): N 129.722 129.722 119.233 10.489 RESID 5 (K): HA 4.518 4.518 4.783 -0.265 RESID 5 (K): C 174.720 174.720 174.807 -0.087 RESID 5 (K): CA 54.722 54.722 55.706 -0.984 RESID 5 (K): CB 29.785 29.785 37.111 -7.326 RESID 5 (K): H 10.015 10.015 8.343 1.672 RESID 6 (T): N 126.254 126.254 117.321 8.933 RESID 6 (T): HA 5.654 5.654 5.229 0.425 RESID 6 (T): C 169.926 169.926 173.264 -3.338 RESID 6 (T): CA 60.598 60.598 62.469 -1.871 RESID 6 (T): CB 68.041 68.041 69.571 -1.530 RESID 6 (T): H 8.538 8.538 8.773 -0.235 RESID 7 (L): N 130.775 130.775 127.900 2.875 RESID 7 (L): HA 4.594 4.594 4.621 -0.027 RESID 7 (L): C 170.404 170.404 174.399 -3.995 RESID 7 (L): CA 49.933 49.933 53.424 -3.491 RESID 7 (L): CB 40.728 40.728 44.881 -4.153 RESID 7 (L): H 8.575 8.575 8.584 -0.009 RESID 8 (I): N 127.242 127.242 119.520 7.722 RESID 8 (I): HA 4.848 4.848 4.473 0.375 RESID 8 (I): C 170.936 170.936 174.188 -3.252 RESID 8 (I): CA 57.252 57.252 60.156 -2.904 RESID 8 (I): CB 36.935 36.935 40.497 -3.562 RESID 8 (I): H 9.217 9.217 7.401 1.816 RESID 9 (L): N 127.183 127.183 125.242 1.941 RESID 9 (L): HA 5.694 5.694 5.025 0.669 RESID 9 (L): C 173.824 173.824 174.815 -0.991 RESID 9 (L): CA 49.839 49.839 53.426 -3.587 RESID 9 (L): CB 43.963 43.963 46.122 -2.159 RESID 9 (L): H 9.248 9.248 8.488 0.760 RESID 10 (Y): N 113.330 113.330 114.845 -1.515 RESID 10 (Y): HA 5.514 5.514 5.203 0.311 RESID 10 (Y): C 167.898 167.898 173.787 -5.889 RESID 10 (Y): CA 52.875 52.875 55.300 -2.425 RESID 10 (Y): CB 38.436 38.436 39.963 -1.527 RESID 10 (Y): H 7.306 7.306 8.070 -0.764 RESID 11 (Y): N 121.297 121.297 121.189 0.108 RESID 11 (Y): HA 4.762 4.762 4.922 -0.160 RESID 11 (Y): C 169.698 169.698 175.187 -5.489 RESID 11 (Y): CA 54.047 54.047 57.322 -3.275 RESID 11 (Y): CB 40.538 40.538 41.590 -1.052 RESID 11 (Y): H 7.891 7.891 8.225 -0.334 RESID 12 (S): N 117.763 117.763 113.883 3.880 RESID 12 (S): HA 4.679 4.679 4.439 0.240 RESID 12 (S): C 170.075 170.075 172.197 -2.122 RESID 12 (S): CA 53.619 53.619 56.842 -3.223 RESID 12 (S): CB 62.847 62.847 65.302 -2.455 RESID 12 (S): H 7.557 7.557 6.844 0.713 RESID 13 (W): N 135.232 135.232 122.387 12.845 RESID 13 (W): HA 4.636 4.636 4.693 -0.057 RESID 13 (W): C 175.708 175.708 175.326 0.382 RESID 13 (W): CA 58.116 58.116 58.199 -0.083 RESID 13 (W): CB 27.635 27.635 30.254 -2.619 RESID 13 (W): H 9.755 9.755 7.990 1.765 RESID 14 (S): N 113.789 113.789 116.076 -2.287 RESID 14 (S): HA 4.223 4.223 4.545 -0.322 RESID 14 (S): C 172.747 172.747 174.984 -2.237 RESID 14 (S): CA 53.828 53.828 58.262 -4.434 RESID 14 (S): CB 60.037 60.037 62.782 -2.745 RESID 14 (S): H 10.026 10.026 8.573 1.453 RESID 15 (G): N 110.489 110.489 110.030 0.459 RESID 15 (G): CA 44.659 44.659 45.758 -1.099 RESID 15 (G): H 7.391 7.391 8.592 -1.201 RESID 16 (E): N 129.005 129.005 119.378 9.627 RESID 16 (E): HA 4.063 4.063 4.234 -0.171 RESID 16 (E): CA 56.761 56.761 57.950 -1.189 RESID 16 (E): CB 26.412 26.412 28.949 -2.537 RESID 16 (E): H 11.550 11.550 8.351 3.199 RESID 17 (T): N 123.016 123.016 113.311 9.705 RESID 17 (T): HA 4.035 4.035 4.105 -0.070 RESID 17 (T): C 173.360 173.360 175.600 -2.240 RESID 17 (T): CA 64.303 64.303 64.580 -0.277 RESID 17 (T): CB 63.999 63.999 68.260 -4.261 RESID 17 (T): H 11.293 11.293 8.159 3.134 RESID 18 (K): N 120.156 120.156 119.715 0.441 RESID 18 (K): HA 2.856 2.856 3.959 -1.103 RESID 18 (K): C 173.901 173.901 178.280 -4.379 RESID 18 (K): CA 56.834 56.834 58.160 -1.326 RESID 18 (K): CB 29.481 29.481 32.206 -2.725 RESID 18 (K): H 6.940 6.940 8.132 -1.192 RESID 19 (K): N 117.237 117.237 119.556 -2.319 RESID 19 (K): HA 3.923 3.923 3.992 -0.069 RESID 19 (K): CA 56.324 56.324 58.975 -2.651 RESID 19 (K): CB 29.361 29.361 32.329 -2.968 RESID 19 (K): H 7.212 7.212 7.794 -0.582 RESID 20 (M): N 119.268 119.268 114.457 4.811 RESID 20 (M): HA 4.413 4.413 4.282 0.131 RESID 20 (M): C 173.625 173.625 175.259 -1.634 RESID 20 (M): CA 52.261 52.261 54.661 -2.400 RESID 20 (M): CB 26.680 26.680 31.275 -4.595 RESID 20 (M): H 7.600 7.600 7.666 -0.066 RESID 21 (A): N 123.669 123.669 120.410 3.259 RESID 21 (A): HA 3.482 3.482 4.192 -0.710 RESID 21 (A): C 176.628 176.628 178.211 -1.583 RESID 21 (A): CA 52.374 52.374 52.748 -0.374 RESID 21 (A): CB 16.495 16.495 19.491 -2.996 RESID 21 (A): H 8.738 8.738 7.742 0.996 RESID 22 (E): N 117.242 117.242 119.110 -1.868 RESID 22 (E): HA 3.673 3.673 4.062 -0.389 RESID 22 (E): C 176.698 176.698 178.853 -2.155 RESID 22 (E): CA 56.540 56.540 58.602 -2.062 RESID 22 (E): CB 26.434 26.434 29.224 -2.790 RESID 22 (E): H 7.959 7.959 7.864 0.095 RESID 23 (K): N 123.302 123.302 120.664 2.638 RESID 23 (K): HA 3.821 3.821 4.050 -0.229 RESID 23 (K): C 177.389 177.389 178.990 -1.601 RESID 23 (K): CA 56.922 56.922 59.152 -2.230 RESID 23 (K): CB 29.514 29.514 32.122 -2.608 RESID 23 (K): H 7.703 7.703 7.443 0.260 RESID 24 (I): N 122.208 122.208 118.306 3.902 RESID 24 (I): HA 3.283 3.283 3.632 -0.349 RESID 24 (I): C 174.934 174.934 177.283 -2.349 RESID 24 (I): CA 63.292 63.292 64.257 -0.965 RESID 24 (I): CB 34.738 34.738 37.614 -2.877 RESID 24 (I): H 8.535 8.535 7.900 0.635 RESID 25 (N): N 118.640 118.640 118.081 0.559 RESID 25 (N): HA 4.227 4.227 4.279 -0.052 RESID 25 (N): C 173.530 173.530 177.288 -3.758 RESID 25 (N): CA 52.211 52.211 56.861 -4.650 RESID 25 (N): CB 38.104 38.104 38.544 -0.440 RESID 25 (N): H 8.317 8.317 8.522 -0.205 RESID 26 (S): N 111.990 111.990 114.616 -2.626 RESID 26 (S): HA 4.153 4.153 4.258 -0.105 RESID 26 (S): C 172.110 172.110 175.446 -3.336 RESID 26 (S): CA 57.905 57.905 61.202 -3.297 RESID 26 (S): CB 60.655 60.655 63.021 -2.366 RESID 26 (S): H 7.369 7.369 7.799 -0.430 RESID 27 (E): N 120.201 120.201 118.276 1.925 RESID 27 (E): HA 4.101 4.101 4.296 -0.195 RESID 27 (E): C 173.673 173.673 176.657 -2.984 RESID 27 (E): CA 54.235 54.235 56.421 -2.186 RESID 27 (E): CB 26.601 26.601 30.465 -3.864 RESID 27 (E): H 7.451 7.451 7.479 -0.028 RESID 28 (I): N 118.762 118.762 120.363 -1.601 RESID 28 (I): HA 4.199 4.199 4.219 -0.020 RESID 28 (I): C 172.487 172.487 174.723 -2.236 RESID 28 (I): CA 57.732 57.732 60.458 -2.726 RESID 28 (I): CB 35.738 35.738 39.920 -4.182 RESID 28 (I): H 7.255 7.255 7.465 -0.210 RESID 29 (K): N 130.563 130.563 126.648 3.915 RESID 29 (K): HA 4.002 4.002 4.281 -0.279 RESID 29 (K): C 174.386 174.386 176.665 -2.279 RESID 29 (K): CA 55.535 55.535 57.227 -1.692 RESID 29 (K): CB 29.586 29.586 33.439 -3.853 RESID 29 (K): H 8.564 8.564 8.515 0.049 RESID 30 (D): N 119.357 119.357 118.871 0.486 RESID 30 (D): HA 4.402 4.402 4.411 -0.009 RESID 30 (D): C 172.570 172.570 175.918 -3.348 RESID 30 (D): CA 53.436 53.436 55.162 -1.726 RESID 30 (D): CB 36.744 36.744 40.700 -3.956 RESID 30 (D): H 8.920 8.920 8.770 0.150 RESID 31 (S): N 114.019 114.019 113.221 0.798 RESID 31 (S): HA 4.782 4.782 4.742 0.040 RESID 31 (S): C 171.150 171.150 174.801 -3.651 RESID 31 (S): CA 55.551 55.551 58.773 -3.222 RESID 31 (S): CB 62.259 62.259 64.236 -1.977 RESID 31 (S): H 8.006 8.006 7.714 0.292 RESID 32 (E): N 121.455 121.455 121.681 -0.226 RESID 32 (E): HA 4.740 4.740 4.532 0.208 RESID 32 (E): C 171.185 171.185 175.259 -4.074 RESID 32 (E): CA 52.081 52.081 54.976 -2.895 RESID 32 (E): CB 30.827 30.827 32.941 -2.114 RESID 32 (E): H 8.145 8.145 8.276 -0.131 RESID 33 (L): N 126.176 126.176 121.243 4.933 RESID 33 (L): HA 5.306 5.306 4.527 0.779 RESID 33 (L): C 173.365 173.365 175.257 -1.892 RESID 33 (L): CA 51.440 51.440 54.426 -2.986 RESID 33 (L): CB 43.635 43.635 43.706 -0.071 RESID 33 (L): H 8.589 8.589 8.540 0.049 RESID 34 (K): N 127.200 127.200 124.732 2.468 RESID 34 (K): HA 4.596 4.596 4.885 -0.289 RESID 34 (K): C 169.622 169.622 174.769 -5.147 RESID 34 (K): CA 52.329 52.329 54.096 -1.767 RESID 34 (K): CB 34.200 34.200 36.918 -2.718 RESID 34 (K): H 9.380 9.380 8.764 0.616 RESID 35 (E): N 122.324 122.324 118.993 3.331 RESID 35 (E): HA 3.333 3.333 5.295 -1.962 RESID 35 (E): C 172.734 172.734 174.788 -2.054 RESID 35 (E): CA 52.612 52.612 54.816 -2.204 RESID 35 (E): CB 29.319 29.319 32.810 -3.491 RESID 35 (E): H 8.094 8.094 8.429 -0.335 RESID 36 (V): N 126.781 126.781 118.201 8.580 RESID 36 (V): HA 3.839 3.839 4.525 -0.686 RESID 36 (V): C 171.482 171.482 174.980 -3.498 RESID 36 (V): CA 59.405 59.405 60.794 -1.389 RESID 36 (V): CB 29.348 29.348 34.391 -5.043 RESID 36 (V): H 8.660 8.660 8.123 0.537 RESID 37 (K): N 126.065 126.065 120.076 5.989 RESID 37 (K): HA 4.965 4.965 4.768 0.197 RESID 37 (K): C 173.187 173.187 175.284 -2.097 RESID 37 (K): CA 52.280 52.280 54.879 -2.599 RESID 37 (K): CB 32.921 32.921 35.952 -3.030 RESID 37 (K): H 7.809 7.809 8.327 -0.518 RESID 38 (V): N 111.020 111.020 117.539 -6.519 RESID 38 (V): HA 4.824 4.824 5.088 -0.264 RESID 38 (V): C 173.604 173.604 175.880 -2.276 RESID 38 (V): CA 56.383 56.383 58.623 -2.240 RESID 38 (V): CB 32.376 32.376 32.980 -0.604 RESID 38 (V): H 8.305 8.305 8.389 -0.084 RESID 39 (S): N 117.887 117.887 115.135 2.752 RESID 39 (S): HA 4.183 4.183 4.378 -0.195 RESID 39 (S): C 173.538 173.538 173.815 -0.277 RESID 39 (S): CA 56.279 56.279 58.616 -2.337 RESID 39 (S): CB 60.537 60.537 63.869 -3.332 RESID 39 (S): H 8.847 8.847 8.249 0.598 RESID 40 (E): N 126.316 126.316 120.490 5.826 RESID 40 (E): HA 4.154 4.154 4.167 -0.013 RESID 40 (E): C 174.586 174.586 177.138 -2.552 RESID 40 (E): CA 55.812 55.812 56.943 -1.131 RESID 40 (E): CB 26.720 26.720 29.742 -3.022 RESID 40 (E): H 9.049 9.049 8.450 0.599 RESID 41 (G): N 112.494 112.494 113.414 -0.920 RESID 41 (G): C 171.994 171.994 175.242 -3.248 RESID 41 (G): CA 42.462 42.462 45.159 -2.697 RESID 41 (G): H 8.780 8.780 8.774 0.006 RESID 42 (T): N 118.631 118.631 116.104 2.527 RESID 42 (T): HA 3.582 3.582 4.040 -0.458 RESID 42 (T): C 171.225 171.225 173.278 -2.053 RESID 42 (T): CA 64.104 64.104 64.065 0.039 RESID 42 (T): CB 65.914 65.914 69.193 -3.279 RESID 42 (T): H 7.737 7.737 7.936 -0.199 RESID 43 (F): N 116.279 116.279 110.979 5.300 RESID 43 (F): HA 5.020 5.020 4.554 0.466 RESID 43 (F): C 170.141 170.141 173.045 -2.904 RESID 43 (F): CA 52.472 52.472 56.876 -4.404 RESID 43 (F): CB 37.385 37.385 40.210 -2.825 RESID 43 (F): H 8.114 8.114 6.973 1.141 RESID 44 (D): N 121.513 121.513 120.545 0.968 RESID 44 (D): HA 4.851 4.851 4.771 0.080 RESID 44 (D): CA 50.212 50.212 53.377 -3.164 RESID 44 (D): CB 44.385 44.385 41.417 2.968 RESID 44 (D): H 7.774 7.774 8.850 -1.076 RESID 45 (A): N 125.663 125.663 121.340 4.323 RESID 45 (A): HA 4.211 4.211 4.302 -0.091 RESID 45 (A): C 175.139 175.139 176.970 -1.831 RESID 45 (A): CA 51.436 51.436 52.891 -1.455 RESID 45 (A): CB 16.232 16.232 17.262 -1.030 RESID 45 (A): H 8.324 8.324 8.304 0.020 RESID 46 (D): N 119.288 119.288 117.557 1.731 RESID 46 (D): HA 4.825 4.825 4.604 0.221 RESID 46 (D): C 175.013 175.013 176.801 -1.788 RESID 46 (D): CA 51.161 51.161 53.953 -2.792 RESID 46 (D): CB 41.233 41.233 41.649 -0.416 RESID 46 (D): H 9.618 9.618 8.111 1.507 RESID 47 (M): N 127.347 127.347 116.695 10.652 RESID 47 (M): HA 3.456 3.456 4.689 -1.233 RESID 47 (M): C 173.605 173.605 176.965 -3.360 RESID 47 (M): CA 56.699 56.699 56.643 0.056 RESID 47 (M): CB 29.930 29.930 34.906 -4.976 RESID 47 (M): H 9.178 9.178 8.058 1.120 RESID 48 (Y): N 121.040 121.040 116.999 4.041 RESID 48 (Y): HA 3.872 3.872 4.741 -0.869 RESID 48 (Y): CA 58.712 58.712 59.044 -0.332 RESID 48 (Y): CB 33.638 33.638 38.081 -4.443 RESID 48 (Y): H 7.881 7.881 8.245 -0.363 RESID 49 (K): N 121.754 121.754 121.450 0.304 RESID 49 (K): HA 4.105 4.105 4.042 0.063 RESID 49 (K): CA 56.385 56.385 59.653 -3.268 RESID 49 (K): CB 29.164 29.164 32.208 -3.044 RESID 49 (K): H 8.365 8.365 8.449 -0.084 RESID 50 (T): N 117.557 117.557 107.377 10.180 RESID 50 (T): HA 3.586 3.586 4.176 -0.590 RESID 50 (T): CA 65.634 65.634 63.817 1.817 RESID 50 (T): CB 65.904 65.904 67.519 -1.615 RESID 50 (T): H 8.007 8.007 8.324 -0.317 RESID 51 (S): N 115.110 115.110 117.048 -1.938 RESID 51 (S): HA 3.974 3.974 4.439 -0.466 RESID 51 (S): CA 59.042 59.042 61.213 -2.171 RESID 51 (S): CB 59.835 59.835 63.494 -3.659 RESID 51 (S): H 7.606 7.606 7.811 -0.205 RESID 52 (D): N 119.713 119.713 121.066 -1.353 RESID 52 (D): HA 4.308 4.308 4.663 -0.355 RESID 52 (D): CA 54.526 54.526 56.846 -2.320 RESID 52 (D): CB 37.688 37.688 42.065 -4.377 RESID 52 (D): H 7.552 7.552 7.622 -0.070 RESID 53 (I): N 121.982 121.982 119.688 2.294 RESID 53 (I): HA 3.722 3.722 3.599 0.123 RESID 53 (I): C 175.325 175.325 177.599 -2.274 RESID 53 (I): CA 62.544 62.544 65.949 -3.405 RESID 53 (I): CB 36.699 36.699 37.900 -1.201 RESID 53 (I): H 7.815 7.815 7.640 0.175 RESID 54 (A): N 121.552 121.552 120.779 0.773 RESID 54 (A): HA 4.317 4.317 3.919 0.398 RESID 54 (A): C 177.475 177.475 179.374 -1.899 RESID 54 (A): CA 52.022 52.022 54.700 -2.678 RESID 54 (A): CB 15.984 15.984 18.142 -2.158 RESID 54 (A): H 8.332 8.332 8.089 0.243 RESID 55 (L): N 117.176 117.176 119.395 -2.219 RESID 55 (L): HA 3.934 3.934 3.888 0.046 RESID 55 (L): C 176.532 176.532 178.379 -1.847 RESID 55 (L): CA 55.331 55.331 57.136 -1.805 RESID 55 (L): CB 38.428 38.428 41.655 -3.227 RESID 55 (L): H 8.195 8.195 7.211 0.984 RESID 56 (D): N 120.056 120.056 119.838 0.218 RESID 56 (D): HA 4.467 4.467 4.203 0.264 RESID 56 (D): C 176.585 176.585 178.704 -2.119 RESID 56 (D): CA 54.550 54.550 57.756 -3.206 RESID 56 (D): CB 38.305 38.305 40.224 -1.919 RESID 56 (D): H 7.806 7.806 8.483 -0.677 RESID 57 (Q): N 120.020 120.020 118.379 1.641 RESID 57 (Q): HA 4.123 4.123 3.878 0.245 RESID 57 (Q): C 175.689 175.689 178.506 -2.817 RESID 57 (Q): CA 54.405 54.405 58.118 -3.713 RESID 57 (Q): CB 23.769 23.769 28.688 -4.919 RESID 57 (Q): H 7.661 7.661 7.344 0.317 RESID 58 (I): N 120.644 120.644 119.850 0.794 RESID 58 (I): HA 3.576 3.576 3.663 -0.087 RESID 58 (I): C 176.237 176.237 177.984 -1.747 RESID 58 (I): CA 62.506 62.506 63.963 -1.457 RESID 58 (I): CB 36.029 36.029 38.028 -1.999 RESID 58 (I): H 8.228 8.228 7.430 0.798 RESID 59 (Q): N 115.498 115.498 116.968 -1.470 RESID 59 (Q): HA 4.142 4.142 4.153 -0.011 RESID 59 (Q): C 173.781 173.781 177.032 -3.251 RESID 59 (Q): CA 53.982 53.982 56.869 -2.887 RESID 59 (Q): CB 26.611 26.611 29.504 -2.893 RESID 59 (Q): H 8.331 8.331 8.279 0.052 RESID 60 (G): N 106.623 106.623 106.093 0.530 RESID 60 (G): C 172.068 172.068 174.990 -2.922 RESID 60 (G): CA 42.873 42.873 45.132 -2.259 RESID 60 (G): H 7.611 7.611 7.906 -0.295 RESID 61 (N): N 117.691 117.691 117.508 0.183 RESID 61 (N): HA 4.544 4.544 4.588 -0.044 RESID 61 (N): C 171.946 171.946 175.436 -3.490 RESID 61 (N): CA 51.569 51.569 54.015 -2.446 RESID 61 (N): CB 36.360 36.360 38.938 -2.578 RESID 61 (N): H 8.151 8.151 8.579 -0.428 RESID 62 (K): N 118.289 118.289 118.946 -0.657 RESID 62 (K): HA 4.328 4.328 4.532 -0.203 RESID 62 (K): C 171.773 171.773 174.202 -2.429 RESID 62 (K): CA 51.296 51.296 54.216 -2.920 RESID 62 (K): CB 34.683 34.683 35.722 -1.039 RESID 62 (K): H 7.242 7.242 7.461 -0.219 RESID 63 (D): N 119.888 119.888 119.607 0.281 RESID 63 (D): HA 4.416 4.416 4.355 0.061 RESID 63 (D): C 174.476 174.476 175.640 -1.164 RESID 63 (D): CA 51.461 51.461 53.016 -1.555 RESID 63 (D): CB 38.515 38.515 41.095 -2.580 RESID 63 (D): H 8.230 8.230 8.269 -0.039 RESID 64 (F): N 119.789 119.789 118.116 1.673 RESID 64 (F): HA 3.816 3.816 4.423 -0.607 RESID 64 (F): CA 56.250 56.250 56.297 -0.047 RESID 64 (F): CB 35.034 35.034 39.213 -4.179 RESID 64 (F): H 8.428 8.428 8.150 0.278 RESID 65 (P): HA 4.313 4.313 4.581 -0.268 RESID 65 (P): C 173.975 173.975 176.010 -2.035 RESID 65 (P): CA 60.056 60.056 62.561 -2.505 RESID 65 (P): CB 29.520 29.520 32.271 -2.751 RESID 66 (E): N 121.326 121.326 123.243 -1.917 RESID 66 (E): HA 4.233 4.233 4.283 -0.050 RESID 66 (E): C 173.978 173.978 175.544 -1.566 RESID 66 (E): CA 53.531 53.531 56.476 -2.945 RESID 66 (E): CB 27.700 27.700 30.532 -2.832 RESID 66 (E): H 8.225 8.225 8.633 -0.408 RESID 67 (I): N 113.897 113.897 117.633 -3.736 RESID 67 (I): HA 5.169 5.169 4.902 0.267 RESID 67 (I): C 172.791 172.791 175.934 -3.143 RESID 67 (I): CA 56.275 56.275 58.932 -2.657 RESID 67 (I): CB 39.016 39.016 40.632 -1.616 RESID 67 (I): H 8.366 8.366 8.266 0.100 RESID 68 (Q): N 121.654 121.654 121.095 0.559 RESID 68 (Q): HA 4.519 4.519 4.406 0.113 RESID 68 (Q): C 171.562 171.562 175.610 -4.048 RESID 68 (Q): CA 52.313 52.313 54.854 -2.541 RESID 68 (Q): CB 26.785 26.785 28.682 -1.897 RESID 68 (Q): H 8.763 8.763 8.503 0.260 RESID 69 (L): N 125.289 125.289 122.082 3.207 RESID 69 (L): HA 4.519 4.519 4.325 0.194 RESID 69 (L): C 172.567 172.567 176.807 -4.240 RESID 69 (L): CA 51.797 51.797 54.945 -3.148 RESID 69 (L): CB 42.742 42.742 42.754 -0.012 RESID 69 (L): H 7.996 7.996 7.751 0.245 RESID 70 (D): N 123.170 123.170 120.938 2.232 RESID 70 (D): HA 4.406 4.406 4.665 -0.259 RESID 70 (D): C 171.978 171.978 175.304 -3.326 RESID 70 (D): CA 51.682 51.682 53.766 -2.084 RESID 70 (D): CB 38.729 38.729 41.783 -3.054 RESID 70 (D): H 8.278 8.278 8.217 0.061 RESID 71 (N): N 117.524 117.524 118.202 -0.678 RESID 71 (N): HA 4.327 4.327 4.626 -0.299 RESID 71 (N): C 171.825 171.825 174.854 -3.029 RESID 71 (N): CA 51.657 51.657 53.670 -2.013 RESID 71 (N): CB 35.230 35.230 38.639 -3.409 RESID 71 (N): H 8.372 8.372 8.527 -0.155 RESID 72 (I): N 124.515 124.515 124.894 -0.379 RESID 72 (I): HA 3.929 3.929 4.109 -0.180 RESID 72 (I): C 171.607 171.607 174.608 -3.001 RESID 72 (I): CA 57.289 57.289 59.730 -2.441 RESID 72 (I): CB 38.760 38.760 41.367 -2.607 RESID 72 (I): H 7.653 7.653 8.105 -0.452 RESID 73 (D): N 125.182 125.182 122.918 2.264 RESID 73 (D): HA 4.628 4.628 4.633 -0.005 RESID 73 (D): C 173.980 173.980 175.155 -1.175 RESID 73 (D): CA 49.214 49.214 53.303 -4.089 RESID 73 (D): CB 36.902 36.902 41.566 -4.664 RESID 73 (D): H 8.382 8.382 8.348 0.034 RESID 74 (Y): N 123.092 123.092 122.955 0.137 RESID 74 (Y): HA 3.865 3.865 4.745 -0.880 RESID 74 (Y): C 173.582 173.582 176.997 -3.415 RESID 74 (Y): CA 59.486 59.486 57.750 1.736 RESID 74 (Y): CB 34.808 34.808 38.396 -3.588 RESID 74 (Y): H 7.348 7.348 8.593 -1.245 RESID 75 (N): N 109.447 109.447 119.143 -9.696 RESID 75 (N): HA 4.925 4.925 4.659 0.266 RESID 75 (N): C 172.570 172.570 175.247 -2.677 RESID 75 (N): CA 52.618 52.618 55.913 -3.295 RESID 75 (N): CB 35.534 35.534 38.911 -3.377 RESID 75 (N): H 8.040 8.040 8.205 -0.165 RESID 76 (N): N 117.411 117.411 114.458 2.953 RESID 76 (N): HA 4.454 4.454 4.586 -0.132 RESID 76 (N): C 171.155 171.155 175.443 -4.288 RESID 76 (N): CA 50.934 50.934 53.595 -2.661 RESID 76 (N): CB 35.658 35.658 38.336 -2.678 RESID 76 (N): H 7.750 7.750 8.166 -0.416 RESID 77 (Y): N 116.878 116.878 119.823 -2.945 RESID 77 (Y): HA 4.354 4.354 4.465 -0.111 RESID 77 (Y): C 172.224 172.224 175.786 -3.562 RESID 77 (Y): CA 55.240 55.240 59.489 -4.249 RESID 77 (Y): CB 37.113 37.113 39.144 -2.031 RESID 77 (Y): H 7.789 7.789 7.801 -0.012 RESID 78 (D): N 121.352 121.352 122.362 -1.010 RESID 78 (D): HA 4.797 4.797 4.575 0.222 RESID 78 (D): C 172.623 172.623 176.188 -3.565 RESID 78 (D): CA 53.190 53.190 57.260 -4.070 RESID 78 (D): CB 41.035 41.035 42.234 -1.199 RESID 78 (D): H 9.036 9.036 8.619 0.417 RESID 79 (L): N 123.073 123.073 118.804 4.269 RESID 79 (L): HA 5.108 5.108 5.343 -0.235 RESID 79 (L): C 170.730 170.730 174.608 -3.878 RESID 79 (L): CA 51.257 51.257 54.160 -2.902 RESID 79 (L): CB 42.284 42.284 46.131 -3.847 RESID 79 (L): H 7.877 7.877 8.139 -0.262 RESID 80 (I): N 126.348 126.348 124.275 2.073 RESID 80 (I): HA 5.069 5.069 4.619 0.450 RESID 80 (I): C 171.584 171.584 174.492 -2.908 RESID 80 (I): CA 57.415 57.415 60.254 -2.839 RESID 80 (I): CB 37.998 37.998 40.108 -2.110 RESID 80 (I): H 8.704 8.704 8.650 0.054 RESID 81 (L): N 126.303 126.303 128.556 -2.253 RESID 81 (L): HA 5.123 5.123 4.525 0.598 RESID 81 (L): C 172.779 172.779 175.552 -2.773 RESID 81 (L): CA 49.509 49.509 54.941 -5.433 RESID 81 (L): CB 41.715 41.715 43.232 -1.517 RESID 81 (L): H 9.202 9.202 8.045 1.157 RESID 82 (I): N 120.931 120.931 121.646 -0.715 RESID 82 (I): HA 4.847 4.847 4.965 -0.118 RESID 82 (I): C 172.796 172.796 175.512 -2.716 RESID 82 (I): CA 56.881 56.881 60.059 -3.178 RESID 82 (I): CB 37.797 37.797 40.729 -2.932 RESID 82 (I): H 8.846 8.846 8.842 0.004 RESID 83 (G): N 120.905 120.905 114.339 6.566 RESID 83 (G): CA 40.557 40.557 43.522 -2.965 RESID 83 (G): H 9.558 9.558 9.093 0.465 RESID 84 (S): N 116.601 116.601 113.505 3.096 RESID 84 (S): HA 5.476 5.476 5.034 0.442 RESID 84 (S): CA 51.324 51.324 56.298 -4.974 RESID 84 (S): CB 64.271 64.271 64.515 -0.244 RESID 84 (S): H 7.533 7.533 7.723 -0.190 RESID 85 (P): HA 5.163 5.163 4.327 0.836 RESID 85 (P): C 175.590 175.590 175.942 -0.352 RESID 85 (P): CA 58.883 58.883 62.524 -3.641 RESID 85 (P): CB 30.474 30.474 32.255 -1.781 RESID 86 (V): N 116.295 116.295 119.573 -3.278 RESID 86 (V): HA 3.821 3.821 4.345 -0.524 RESID 86 (V): C 172.692 172.692 175.358 -2.666 RESID 86 (V): CA 59.812 59.812 62.020 -2.208 RESID 86 (V): CB 30.083 30.083 32.325 -2.242 RESID 86 (V): H 7.246 7.246 8.087 -0.841 RESID 87 (W): N 131.042 131.042 127.127 3.915 RESID 87 (W): HA 4.311 4.311 4.627 -0.316 RESID 87 (W): C 173.323 173.323 176.282 -2.959 RESID 87 (W): CA 50.887 50.887 56.562 -5.675 RESID 87 (W): CB 27.310 27.310 32.853 -5.543 RESID 87 (W): H 9.555 9.555 7.947 1.608 RESID 88 (S): N 122.660 122.660 115.888 6.772 RESID 88 (S): HA 4.582 4.582 4.274 0.308 RESID 88 (S): C 172.096 172.096 175.424 -3.328 RESID 88 (S): CA 55.391 55.391 59.661 -4.271 RESID 88 (S): CB 57.813 57.813 62.078 -4.265 RESID 88 (S): H 10.257 10.257 9.028 1.229 RESID 89 (G): N 128.381 128.381 112.867 15.514 RESID 89 (G): CA 42.629 42.629 45.370 -2.741 RESID 89 (G): H 6.372 6.372 8.636 -2.264 RESID 90 (Y): N 120.345 120.345 116.643 3.702 RESID 90 (Y): HA 4.189 4.189 5.189 -1.000 RESID 90 (Y): CA 53.549 53.549 52.931 0.618 RESID 90 (Y): CB 37.195 37.195 38.463 -1.268 RESID 90 (Y): H 8.113 8.113 7.355 0.758 RESID 91 (P): HA 4.834 4.834 4.770 0.064 RESID 91 (P): C 170.911 170.911 177.357 -6.446 RESID 91 (P): CA 58.835 58.835 62.614 -3.779 RESID 91 (P): CB 26.070 26.070 32.881 -6.811 RESID 92 (A): N 120.629 120.629 122.829 -2.200 RESID 92 (A): HA 3.619 3.619 4.019 -0.400 RESID 92 (A): C 176.782 176.782 176.853 -0.071 RESID 92 (A): CA 49.417 49.417 51.670 -2.253 RESID 92 (A): CB 15.516 15.516 17.357 -1.841 RESID 92 (A): H 7.554 7.554 8.762 -1.208 RESID 93 (T): N 112.558 112.558 110.268 2.290 RESID 93 (T): CB 64.173 64.173 67.001 -2.828 RESID 93 (T): H 6.730 6.730 7.739 -1.009 RESID 94 (P): HA 3.859 3.859 4.311 -0.452 RESID 94 (P): C 173.309 173.309 178.428 -5.119 RESID 94 (P): CA 63.063 63.063 65.127 -2.064 RESID 94 (P): CB 29.279 29.279 32.040 -2.761 RESID 95 (I): N 111.014 111.014 115.548 -4.534 RESID 95 (I): HA 3.605 3.605 3.882 -0.277 RESID 95 (I): C 174.302 174.302 177.846 -3.544 RESID 95 (I): CA 57.181 57.181 61.172 -3.991 RESID 95 (I): CB 31.783 31.783 36.727 -4.944 RESID 95 (I): H 7.995 7.995 8.483 -0.488 RESID 96 (K): N 123.208 123.208 122.004 1.204 RESID 96 (K): HA 3.092 3.092 3.836 -0.744 RESID 96 (K): C 174.451 174.451 178.587 -4.136 RESID 96 (K): CA 57.041 57.041 59.110 -2.069 RESID 96 (K): CB 28.747 28.747 31.276 -2.530 RESID 96 (K): H 6.928 6.928 8.306 -1.378 RESID 97 (T): N 113.320 113.320 114.647 -1.327 RESID 97 (T): HA 3.436 3.436 3.957 -0.521 RESID 97 (T): C 173.221 173.221 177.022 -3.801 RESID 97 (T): CA 62.710 62.710 65.726 -3.016 RESID 97 (T): CB 65.562 65.562 68.496 -2.934 RESID 97 (T): H 6.325 6.325 7.421 -1.096 RESID 98 (L): N 120.963 120.963 123.455 -2.492 RESID 98 (L): HA 3.625 3.625 4.020 -0.395 RESID 98 (L): C 174.713 174.713 177.839 -3.126 RESID 98 (L): CA 55.514 55.514 57.625 -2.111 RESID 98 (L): CB 39.728 39.728 41.531 -1.803 RESID 98 (L): H 7.536 7.536 7.778 -0.242 RESID 99 (L): N 118.859 118.859 118.006 0.853 RESID 99 (L): HA 3.672 3.672 3.804 -0.132 RESID 99 (L): C 177.458 177.458 178.534 -1.076 RESID 99 (L): CA 55.145 55.145 57.934 -2.788 RESID 99 (L): CB 38.857 38.857 41.353 -2.497 RESID 99 (L): H 8.179 8.179 8.096 0.083 RESID 100 (D): N 118.703 118.703 116.888 1.815 RESID 100 (D): HA 4.221 4.221 4.371 -0.150 RESID 100 (D): C 176.472 176.472 177.582 -1.110 RESID 100 (D): CA 54.307 54.307 56.595 -2.288 RESID 100 (D): CB 37.358 37.358 41.038 -3.680 RESID 100 (D): H 7.867 7.867 7.702 0.165 RESID 101 (Q): N 117.829 117.829 117.300 0.529 RESID 101 (Q): HA 4.200 4.200 4.282 -0.082 RESID 101 (Q): C 174.508 174.508 178.544 -4.036 RESID 101 (Q): CA 54.688 54.688 58.040 -3.352 RESID 101 (Q): CB 25.597 25.597 29.579 -3.982 RESID 101 (Q): H 7.597 7.597 7.602 -0.005 RESID 102 (M): N 118.406 118.406 116.915 1.491 RESID 102 (M): HA 3.864 3.864 4.593 -0.729 RESID 102 (M): C 172.820 172.820 177.449 -4.629 RESID 102 (M): CA 53.298 53.298 56.315 -3.017 RESID 102 (M): CB 31.207 31.207 31.568 -0.361 RESID 102 (M): H 7.434 7.434 8.337 -0.903 RESID 103 (K): N 115.889 115.889 121.686 -5.797 RESID 103 (K): HA 3.919 3.919 3.934 -0.016 RESID 103 (K): C 173.938 173.938 177.498 -3.560 RESID 103 (K): CA 56.437 56.437 59.161 -2.724 RESID 103 (K): CB 29.263 29.263 31.877 -2.614 RESID 103 (K): H 6.881 6.881 8.102 -1.221 RESID 104 (N): N 114.951 114.951 114.634 0.317 RESID 104 (N): HA 4.731 4.731 4.557 0.174 RESID 104 (N): C 172.617 172.617 176.275 -3.658 RESID 104 (N): CA 50.266 50.266 53.905 -3.639 RESID 104 (N): CB 35.783 35.783 38.175 -2.392 RESID 104 (N): H 8.493 8.493 8.109 0.384 RESID 105 (Y): N 122.680 122.680 122.068 0.612 RESID 105 (Y): HA 4.562 4.562 4.351 0.210 RESID 105 (Y): CA 55.433 55.433 59.683 -4.250 RESID 105 (Y): CB 35.832 35.832 39.213 -3.381 RESID 105 (Y): H 8.217 8.217 7.982 0.235 RESID 106 (R): N 128.872 128.872 122.555 6.317 RESID 106 (R): HA 4.265 4.265 3.940 0.325 RESID 106 (R): CA 52.982 52.982 56.357 -3.375 RESID 106 (R): CB 28.130 28.130 30.420 -2.290 RESID 106 (R): H 8.801 8.801 7.726 1.075 RESID 107 (G): CA 42.401 42.401 45.319 -2.918 RESID 108 (E): N 117.000 117.000 123.587 -6.587 RESID 108 (E): HA 4.626 4.626 4.579 0.047 RESID 108 (E): C 174.125 174.125 174.837 -0.712 RESID 108 (E): CA 53.788 53.788 55.633 -1.845 RESID 108 (E): CB 30.440 30.440 32.533 -2.093 RESID 108 (E): H 7.514 7.514 8.493 -0.979 RESID 109 (V): N 123.398 123.398 122.656 0.742 RESID 109 (V): HA 5.337 5.337 4.621 0.716 RESID 109 (V): C 170.606 170.606 174.110 -3.504 RESID 109 (V): CA 57.280 57.280 61.310 -4.030 RESID 109 (V): CB 32.657 32.657 35.598 -2.941 RESID 109 (V): H 8.942 8.942 8.337 0.605 RESID 110 (A): N 127.905 127.905 129.445 -1.540 RESID 110 (A): HA 4.627 4.627 4.718 -0.091 RESID 110 (A): C 173.195 173.195 175.364 -2.169 RESID 110 (A): CA 47.346 47.346 49.277 -1.931 RESID 110 (A): CB 18.325 18.325 21.224 -2.899 RESID 110 (A): H 8.776 8.776 8.252 0.524 RESID 111 (S): N 110.523 110.523 114.099 -3.576 RESID 111 (S): HA 5.562 5.562 5.509 0.053 RESID 111 (S): C 170.719 170.719 172.658 -1.939 RESID 111 (S): CA 51.314 51.314 56.654 -5.340 RESID 111 (S): CB 61.907 61.907 65.193 -3.286 RESID 111 (S): H 7.480 7.480 8.026 -0.546 RESID 112 (F): N 125.567 125.567 123.329 2.238 RESID 112 (F): HA 6.356 6.356 5.247 1.109 RESID 112 (F): C 169.536 169.536 171.499 -1.963 RESID 112 (F): CA 50.371 50.371 54.953 -4.582 RESID 112 (F): CB 39.788 39.788 42.213 -2.425 RESID 112 (F): H 7.848 7.848 7.505 0.343 RESID 113 (F): N 115.065 115.065 114.996 0.069 RESID 113 (F): HA 6.104 6.104 4.878 1.226 RESID 113 (F): C 173.006 173.006 175.515 -2.509 RESID 113 (F): CA 50.262 50.262 55.803 -5.541 RESID 113 (F): CB 38.749 38.749 42.822 -4.073 RESID 113 (F): H 7.361 7.361 7.410 -0.049 RESID 114 (T): N 108.014 108.014 115.054 -7.040 RESID 114 (T): HA 4.999 4.999 4.656 0.343 RESID 114 (T): C 169.874 169.874 174.327 -4.453 RESID 114 (T): CA 56.500 56.500 61.265 -4.765 RESID 114 (T): CB 68.809 68.809 69.201 -0.393 RESID 114 (T): H 7.867 7.867 8.577 -0.710 RESID 115 (S): N 115.049 115.049 116.851 -1.802 RESID 115 (S): HA 5.613 5.613 4.227 1.386 RESID 115 (S): C 171.247 171.247 175.449 -4.202 RESID 115 (S): CA 54.830 54.830 58.733 -3.903 RESID 115 (S): CB 63.992 63.992 64.048 -0.056 RESID 115 (S): H 8.970 8.970 7.538 1.432 RESID 116 (A): N 122.671 122.671 123.773 -1.102 RESID 116 (A): HA 4.985 4.985 4.359 0.626 RESID 116 (A): C 176.180 176.180 177.504 -1.324 RESID 116 (A): CA 49.200 49.200 52.121 -2.921 RESID 116 (A): CB 15.995 15.995 18.118 -2.123 RESID 116 (A): H 8.963 8.963 8.368 0.595 RESID 117 (G): N 107.387 107.387 105.972 1.415 RESID 117 (G): C 172.528 172.528 174.706 -2.178 RESID 117 (G): CA 43.732 43.732 45.205 -1.473 RESID 117 (G): H 9.340 9.340 8.284 1.056 RESID 118 (T): N 113.481 113.481 112.880 0.601 RESID 118 (T): HA 4.651 4.651 4.418 0.233 RESID 118 (T): C 172.067 172.067 174.960 -2.893 RESID 118 (T): CA 57.357 57.357 61.875 -4.518 RESID 118 (T): CB 69.475 69.475 69.558 -0.083 RESID 118 (T): H 9.373 9.373 7.721 1.652 RESID 119 (N): N 113.202 113.202 117.339 -4.137 RESID 119 (N): HA 4.618 4.618 4.278 0.340 RESID 119 (N): C 173.114 173.114 176.551 -3.437 RESID 119 (N): CA 51.684 51.684 54.944 -3.260 RESID 119 (N): CB 33.730 33.730 36.660 -2.930 RESID 119 (N): H 8.908 8.908 8.917 -0.009 RESID 120 (H): N 117.315 117.315 117.254 0.061 RESID 120 (H): HA 3.786 3.786 4.000 -0.214 RESID 120 (H): C 174.381 174.381 176.591 -2.210 RESID 120 (H): CA 54.516 54.516 59.339 -4.823 RESID 120 (H): CB 26.504 26.504 29.210 -2.706 RESID 120 (H): H 8.074 8.074 7.800 0.274 RESID 121 (K): N 118.678 118.678 119.913 -1.235 RESID 121 (K): HA 3.834 3.834 3.776 0.058 RESID 121 (K): C 176.564 176.564 177.737 -1.173 RESID 121 (K): CA 57.295 57.295 59.370 -2.075 RESID 121 (K): CB 28.942 28.942 31.597 -2.655 RESID 121 (K): H 8.336 8.336 7.529 0.807 RESID 122 (A): N 122.146 122.146 121.087 1.059 RESID 122 (A): HA 3.695 3.695 3.606 0.089 RESID 122 (A): C 175.163 175.163 178.959 -3.796 RESID 122 (A): CA 51.692 51.692 54.157 -2.466 RESID 122 (A): CB 15.718 15.718 17.722 -2.004 RESID 122 (A): H 7.584 7.584 7.698 -0.114 RESID 123 (Y): N 119.730 119.730 119.976 -0.246 RESID 123 (Y): HA 3.153 3.153 3.979 -0.826 RESID 123 (Y): C 174.340 174.340 177.732 -3.392 RESID 123 (Y): CA 60.398 60.398 62.122 -1.724 RESID 123 (Y): CB 34.663 34.663 38.083 -3.420 RESID 123 (Y): H 7.317 7.317 7.963 -0.646 RESID 124 (V): N 118.649 118.649 117.706 0.943 RESID 124 (V): HA 3.202 3.202 3.491 -0.289 RESID 124 (V): C 175.603 175.603 178.274 -2.671 RESID 124 (V): CA 64.680 64.680 66.837 -2.157 RESID 124 (V): CB 29.289 29.289 31.239 -1.950 RESID 124 (V): H 7.799 7.799 7.591 0.208 RESID 125 (S): N 114.475 114.475 114.807 -0.332 RESID 125 (S): HA 4.032 4.032 4.042 -0.010 RESID 125 (S): C 174.849 174.849 176.875 -2.026 RESID 125 (S): CA 59.002 59.002 61.768 -2.766 RESID 125 (S): CB 59.613 59.613 62.781 -3.168 RESID 125 (S): H 7.766 7.766 7.667 0.099 RESID 126 (H): N 119.326 119.326 120.014 -0.688 RESID 126 (H): HA 4.127 4.127 3.720 0.407 RESID 126 (H): C 172.865 172.865 177.335 -4.470 RESID 126 (H): CA 55.706 55.706 57.846 -2.140 RESID 126 (H): CB 25.993 25.993 29.461 -3.468 RESID 126 (H): H 8.569 8.569 7.525 1.044 RESID 127 (F): N 121.044 121.044 120.169 0.875 RESID 127 (F): HA 3.174 3.174 3.970 -0.796 RESID 127 (F): C 173.378 173.378 176.646 -3.268 RESID 127 (F): CA 60.867 60.867 61.173 -0.306 RESID 127 (F): CB 36.054 36.054 38.960 -2.906 RESID 127 (F): H 9.139 9.139 8.334 0.805 RESID 128 (N): N 114.893 114.893 117.673 -2.780 RESID 128 (N): HA 4.040 4.040 4.198 -0.158 RESID 128 (N): C 175.230 175.230 177.358 -2.128 RESID 128 (N): CA 54.300 54.300 57.046 -2.746 RESID 128 (N): CB 36.171 36.171 38.264 -2.093 RESID 128 (N): H 7.774 7.774 7.846 -0.072 RESID 129 (E): N 119.804 119.804 119.257 0.547 RESID 129 (E): HA 4.040 4.040 3.951 0.089 RESID 129 (E): C 177.052 177.052 177.938 -0.886 RESID 129 (E): CA 56.730 56.730 59.184 -2.454 RESID 129 (E): CB 27.196 27.196 29.435 -2.239 RESID 129 (E): H 7.577 7.577 7.476 0.101 RESID 130 (W): N 120.979 120.979 115.359 5.620 RESID 130 (W): HA 4.457 4.457 4.584 -0.127 RESID 130 (W): C 174.329 174.329 176.533 -2.204 RESID 130 (W): CA 54.688 54.688 56.285 -1.597 RESID 130 (W): CB 26.991 26.991 29.252 -2.261 RESID 130 (W): H 8.225 8.225 7.178 1.047 RESID 131 (A): N 120.450 120.450 120.074 0.376 RESID 131 (A): HA 3.936 3.936 4.316 -0.380 RESID 131 (A): C 172.487 172.487 175.677 -3.190 RESID 131 (A): CA 48.434 48.434 51.409 -2.975 RESID 131 (A): CB 16.288 16.288 20.086 -3.798 RESID 131 (A): H 8.081 8.081 7.609 0.472 RESID 132 (D): N 117.813 117.813 120.575 -2.762 RESID 132 (D): HA 4.208 4.208 4.402 -0.194 RESID 132 (D): C 173.804 173.804 176.409 -2.605 RESID 132 (D): CA 54.181 54.181 55.871 -1.690 RESID 132 (D): CB 39.321 39.321 40.966 -1.645 RESID 132 (D): H 6.772 6.772 7.812 -1.040 RESID 133 (G): N 115.052 115.052 113.006 2.046 RESID 133 (G): C 172.078 172.078 174.095 -2.017 RESID 133 (G): CA 42.420 42.420 44.783 -2.363 RESID 133 (G): H 8.626 8.626 8.366 0.260 RESID 134 (L): N 120.063 120.063 125.977 -5.914 RESID 134 (L): HA 4.472 4.472 4.499 -0.027 RESID 134 (L): C 174.079 174.079 177.153 -3.074 RESID 134 (L): CA 50.964 50.964 54.155 -3.191 RESID 134 (L): CB 40.370 40.370 40.858 -0.488 RESID 134 (L): H 8.094 8.094 7.937 0.157 RESID 135 (N): N 119.292 119.292 122.552 -3.260 RESID 135 (N): HA 4.623 4.623 4.596 0.027 RESID 135 (N): C 170.527 170.527 174.876 -4.349 RESID 135 (N): CA 49.002 49.002 53.742 -4.740 RESID 135 (N): CB 33.560 33.560 39.300 -5.740 RESID 135 (N): H 8.513 8.513 8.611 -0.098 RESID 136 (V): N 125.412 125.412 122.345 3.067 RESID 136 (V): HA 4.606 4.606 4.557 0.049 RESID 136 (V): C 175.420 175.420 175.643 -0.223 RESID 136 (V): CA 58.382 58.382 61.183 -2.801 RESID 136 (V): CB 29.247 29.247 33.544 -4.298 RESID 136 (V): H 7.648 7.648 8.384 -0.736 RESID 137 (I): N 121.881 121.881 120.191 1.690 RESID 137 (I): HA 4.433 4.433 4.113 0.320 RESID 137 (I): C 173.906 173.906 175.509 -1.603 RESID 137 (I): CA 58.978 58.978 61.878 -2.900 RESID 137 (I): CB 36.196 36.196 37.816 -1.620 RESID 137 (I): H 9.139 9.139 8.577 0.562 RESID 138 (G): N 108.226 108.226 106.453 1.773 RESID 138 (G): CA 43.391 43.391 45.114 -1.723 RESID 138 (G): H 6.645 6.645 7.134 -0.489 RESID 139 (V): N 119.408 119.408 121.573 -2.165 RESID 139 (V): HA 5.357 5.357 5.208 0.149 RESID 139 (V): C 172.327 172.327 174.967 -2.640 RESID 139 (V): CA 58.267 58.267 61.234 -2.967 RESID 139 (V): CB 32.743 32.743 33.186 -0.443 RESID 139 (V): H 8.092 8.092 8.695 -0.603 RESID 140 (A): N 127.415 127.415 130.342 -2.927 RESID 140 (A): HA 4.445 4.445 4.974 -0.529 RESID 140 (A): C 170.718 170.718 175.399 -4.681 RESID 140 (A): CA 48.900 48.900 50.859 -1.960 RESID 140 (A): CB 21.059 21.059 22.060 -1.001 RESID 140 (A): H 9.093 9.093 8.878 0.215 RESID 141 (R): N 119.287 119.287 118.464 0.823 RESID 141 (R): HA 2.487 2.487 5.198 -2.711 RESID 141 (R): C 173.375 173.375 175.909 -2.534 RESID 141 (R): CA 51.884 51.884 54.956 -3.071 RESID 141 (R): CB 28.684 28.684 33.036 -4.352 RESID 141 (R): H 7.620 7.620 8.425 -0.805 RESID 142 (D): N 125.999 125.999 119.823 6.176 RESID 142 (D): HA 3.724 3.724 4.407 -0.683 RESID 142 (D): C 169.292 169.292 175.779 -6.487 RESID 142 (D): CA 53.338 53.338 56.550 -3.212 RESID 142 (D): CB 36.677 36.677 40.509 -3.832 RESID 142 (D): H 9.482 9.482 8.809 0.673 RESID 143 (D): N 119.293 119.293 120.128 -0.835 RESID 143 (D): HA 4.306 4.306 4.463 -0.157 RESID 143 (D): C 175.686 175.686 176.951 -1.265 RESID 143 (D): CA 48.905 48.905 53.525 -4.620 RESID 143 (D): CB 36.312 36.312 40.197 -3.885 RESID 143 (D): H 8.108 8.108 8.567 -0.459 RESID 144 (S): N 115.303 115.303 117.778 -2.475 RESID 144 (S): HA 3.740 3.740 4.193 -0.453 RESID 144 (S): C 172.925 172.925 175.111 -2.186 RESID 144 (S): CA 59.213 59.213 60.773 -1.560 RESID 144 (S): CB 60.806 60.806 63.115 -2.309 RESID 144 (S): H 7.642 7.642 7.537 0.105 RESID 145 (E): N 119.523 119.523 118.417 1.106 RESID 145 (E): HA 4.306 4.306 4.146 0.160 RESID 145 (E): CA 52.039 52.039 55.148 -3.109 RESID 145 (E): CB 26.800 26.800 29.129 -2.329 RESID 145 (E): H 7.771 7.771 7.900 -0.129 RESID 146 (V): N 118.683 118.683 119.895 -1.212 RESID 146 (V): HA 2.941 2.941 3.442 -0.501 RESID 146 (V): C 174.591 174.591 177.259 -2.668 RESID 146 (V): CA 63.932 63.932 67.576 -3.644 RESID 146 (V): CB 29.047 29.047 31.555 -2.509 RESID 146 (V): H 6.352 6.352 7.008 -0.656 RESID 147 (D): N 119.312 119.312 116.636 2.676 RESID 147 (D): HA 4.055 4.055 4.311 -0.256 RESID 147 (D): C 174.783 174.783 177.975 -3.192 RESID 147 (D): CA 54.241 54.241 57.243 -3.002 RESID 147 (D): CB 37.233 37.233 40.743 -3.510 RESID 147 (D): H 8.370 8.370 8.719 -0.349 RESID 148 (K): N 119.342 119.342 117.914 1.428 RESID 148 (K): HA 3.937 3.937 4.301 -0.364 RESID 148 (K): C 176.384 176.384 178.237 -1.853 RESID 148 (K): CA 55.706 55.706 57.890 -2.184 RESID 148 (K): CB 29.511 29.511 32.117 -2.606 RESID 148 (K): H 7.040 7.040 7.453 -0.413 RESID 149 (W): N 118.258 118.258 119.829 -1.571 RESID 149 (W): HA 4.591 4.591 4.800 -0.209 RESID 149 (W): C 174.212 174.212 176.797 -2.585 RESID 149 (W): CA 53.745 53.745 56.271 -2.526 RESID 149 (W): CB 26.940 26.940 29.325 -2.385 RESID 149 (W): H 7.811 7.811 7.468 0.344 RESID 150 (S): N 109.618 109.618 112.811 -3.193 RESID 150 (S): HA 4.234 4.234 4.699 -0.465 RESID 150 (S): C 170.189 170.189 173.144 -2.955 RESID 150 (S): CA 56.695 56.695 57.556 -0.861 RESID 150 (S): CB 61.935 61.935 63.315 -1.380 RESID 150 (S): H 7.793 7.793 7.680 0.113 N HA C CA CB H RESID 4 (K): 2.482 -0.311 0.575 -1.536 -2.983 0.574 RESID 5 (K): 10.489 -0.265 -0.087 -0.984 -7.326 1.672 RESID 6 (T): 8.933 0.425 -3.338 -1.871 -1.530 -0.235 RESID 7 (L): 2.875 -0.027 -3.995 -3.491 -4.153 -0.009 RESID 8 (I): 7.722 0.375 -3.252 -2.904 -3.562 1.816 RESID 9 (L): 1.941 0.669 -0.991 -3.587 -2.159 0.760 RESID 10 (Y): -1.515 0.311 -5.889 -2.425 -1.527 -0.764 RESID 11 (Y): 0.108 -0.160 -5.489 -3.275 -1.052 -0.334 RESID 12 (S): 3.880 0.240 -2.122 -3.223 -2.455 0.713 RESID 13 (W): 12.845 -0.057 0.382 -0.083 -2.619 1.765 RESID 14 (S): -2.287 -0.322 -2.237 -4.434 -2.745 1.453 RESID 15 (G): 0.459 ----- ----- -1.099 ----- -1.201 RESID 16 (E): 9.627 -0.171 ----- -1.189 -2.537 3.199 RESID 17 (T): 9.705 -0.070 -2.240 -0.277 -4.261 3.134 RESID 18 (K): 0.441 -1.103 -4.379 -1.326 -2.725 -1.192 RESID 19 (K): -2.319 -0.069 ----- -2.651 -2.968 -0.582 RESID 20 (M): 4.811 0.131 -1.634 -2.400 -4.595 -0.066 RESID 21 (A): 3.259 -0.710 -1.583 -0.374 -2.996 0.996 RESID 22 (E): -1.868 -0.389 -2.155 -2.062 -2.790 0.095 RESID 23 (K): 2.638 -0.229 -1.601 -2.230 -2.608 0.260 RESID 24 (I): 3.902 -0.349 -2.349 -0.965 -2.877 0.635 RESID 25 (N): 0.559 -0.052 -3.758 -4.650 -0.440 -0.205 RESID 26 (S): -2.626 -0.105 -3.336 -3.297 -2.366 -0.430 RESID 27 (E): 1.925 -0.195 -2.984 -2.186 -3.864 -0.028 RESID 28 (I): -1.601 -0.020 -2.236 -2.726 -4.182 -0.210 RESID 29 (K): 3.915 -0.279 -2.279 -1.692 -3.853 0.049 RESID 30 (D): 0.486 -0.009 -3.348 -1.726 -3.956 0.150 RESID 31 (S): 0.798 0.040 -3.651 -3.222 -1.977 0.292 RESID 32 (E): -0.226 0.208 -4.074 -2.895 -2.114 -0.131 RESID 33 (L): 4.933 0.779 -1.892 -2.986 -0.071 0.049 RESID 34 (K): 2.468 -0.289 -5.147 -1.767 -2.718 0.616 RESID 35 (E): 3.331 -1.962 -2.054 -2.204 -3.491 -0.335 RESID 36 (V): 8.580 -0.686 -3.498 -1.389 -5.043 0.537 RESID 37 (K): 5.989 0.197 -2.097 -2.599 -3.030 -0.518 RESID 38 (V): -6.519 -0.264 -2.276 -2.240 -0.604 -0.084 RESID 39 (S): 2.752 -0.195 -0.277 -2.337 -3.332 0.598 RESID 40 (E): 5.826 -0.013 -2.552 -1.131 -3.022 0.599 RESID 41 (G): -0.920 ----- -3.248 -2.697 ----- 0.006 RESID 42 (T): 2.527 -0.458 -2.053 0.039 -3.279 -0.199 RESID 43 (F): 5.300 0.466 -2.904 -4.404 -2.825 1.141 RESID 44 (D): 0.968 0.080 ----- -3.164 2.968 -1.076 RESID 45 (A): 4.323 -0.091 -1.831 -1.455 -1.030 0.020 RESID 46 (D): 1.731 0.221 -1.788 -2.792 -0.416 1.507 RESID 47 (M): 10.652 -1.233 -3.360 0.056 -4.976 1.120 RESID 48 (Y): 4.041 -0.869 ----- -0.332 -4.443 -0.363 RESID 49 (K): 0.304 0.063 ----- -3.268 -3.044 -0.084 RESID 50 (T): 10.180 -0.590 ----- 1.817 -1.615 -0.317 RESID 51 (S): -1.938 -0.466 ----- -2.171 -3.659 -0.205 RESID 52 (D): -1.353 -0.355 ----- -2.320 -4.377 -0.070 RESID 53 (I): 2.294 0.123 -2.274 -3.405 -1.201 0.175 RESID 54 (A): 0.773 0.398 -1.899 -2.678 -2.158 0.243 RESID 55 (L): -2.219 0.046 -1.847 -1.805 -3.227 0.984 RESID 56 (D): 0.218 0.264 -2.119 -3.206 -1.919 -0.677 RESID 57 (Q): 1.641 0.245 -2.817 -3.713 -4.919 0.317 RESID 58 (I): 0.794 -0.087 -1.747 -1.457 -1.999 0.798 RESID 59 (Q): -1.470 -0.011 -3.251 -2.887 -2.893 0.052 RESID 60 (G): 0.530 ----- -2.922 -2.259 ----- -0.295 RESID 61 (N): 0.183 -0.044 -3.490 -2.446 -2.578 -0.428 RESID 62 (K): -0.657 -0.203 -2.429 -2.920 -1.039 -0.219 RESID 63 (D): 0.281 0.061 -1.164 -1.555 -2.580 -0.039 RESID 64 (F): 1.673 -0.607 ----- -0.047 -4.179 0.278 RESID 65 (P): ----- -0.268 -2.035 -2.505 -2.751 ----- RESID 66 (E): -1.917 -0.050 -1.566 -2.945 -2.832 -0.408 RESID 67 (I): -3.736 0.267 -3.143 -2.657 -1.616 0.100 RESID 68 (Q): 0.559 0.113 -4.048 -2.541 -1.897 0.260 RESID 69 (L): 3.207 0.194 -4.240 -3.148 -0.012 0.245 RESID 70 (D): 2.232 -0.259 -3.326 -2.084 -3.054 0.061 RESID 71 (N): -0.678 -0.299 -3.029 -2.013 -3.409 -0.155 RESID 72 (I): -0.379 -0.180 -3.001 -2.441 -2.607 -0.452 RESID 73 (D): 2.264 -0.005 -1.175 -4.089 -4.664 0.034 RESID 74 (Y): 0.137 -0.880 -3.415 1.736 -3.588 -1.245 RESID 75 (N): -9.696 0.266 -2.677 -3.295 -3.377 -0.165 RESID 76 (N): 2.953 -0.132 -4.288 -2.661 -2.678 -0.416 RESID 77 (Y): -2.945 -0.111 -3.562 -4.249 -2.031 -0.012 RESID 78 (D): -1.010 0.222 -3.565 -4.070 -1.199 0.417 RESID 79 (L): 4.269 -0.235 -3.878 -2.902 -3.847 -0.262 RESID 80 (I): 2.073 0.450 -2.908 -2.839 -2.110 0.054 RESID 81 (L): -2.253 0.598 -2.773 -5.433 -1.517 1.157 RESID 82 (I): -0.715 -0.118 -2.716 -3.178 -2.932 0.004 RESID 83 (G): 6.566 ----- ----- -2.965 ----- 0.465 RESID 84 (S): 3.096 0.442 ----- -4.974 -0.244 -0.190 RESID 85 (P): ----- 0.836 -0.352 -3.641 -1.781 ----- RESID 86 (V): -3.278 -0.524 -2.666 -2.208 -2.242 -0.841 RESID 87 (W): 3.915 -0.316 -2.959 -5.675 -5.543 1.608 RESID 88 (S): 6.772 0.308 -3.328 -4.271 -4.265 1.229 RESID 89 (G): 15.514 ----- ----- -2.741 ----- -2.264 RESID 90 (Y): 3.702 -1.000 ----- 0.618 -1.268 0.758 RESID 91 (P): ----- 0.064 -6.446 -3.779 -6.811 ----- RESID 92 (A): -2.200 -0.400 -0.071 -2.253 -1.841 -1.208 RESID 93 (T): 2.290 ----- ----- ----- -2.828 -1.009 RESID 94 (P): ----- -0.452 -5.119 -2.064 -2.761 ----- RESID 95 (I): -4.534 -0.277 -3.544 -3.991 -4.944 -0.488 RESID 96 (K): 1.204 -0.744 -4.136 -2.069 -2.530 -1.378 RESID 97 (T): -1.327 -0.521 -3.801 -3.016 -2.934 -1.096 RESID 98 (L): -2.492 -0.395 -3.126 -2.111 -1.803 -0.242 RESID 99 (L): 0.853 -0.132 -1.076 -2.788 -2.497 0.083 RESID 100 (D): 1.815 -0.150 -1.110 -2.288 -3.680 0.165 RESID 101 (Q): 0.529 -0.082 -4.036 -3.352 -3.982 -0.005 RESID 102 (M): 1.491 -0.729 -4.629 -3.017 -0.361 -0.903 RESID 103 (K): -5.797 -0.016 -3.560 -2.724 -2.614 -1.221 RESID 104 (N): 0.317 0.174 -3.658 -3.639 -2.392 0.384 RESID 105 (Y): 0.612 0.210 ----- -4.250 -3.381 0.235 RESID 106 (R): 6.317 0.325 ----- -3.375 -2.290 1.075 RESID 107 (G): ----- ----- ----- -2.918 ----- ----- RESID 108 (E): -6.587 0.047 -0.712 -1.845 -2.093 -0.979 RESID 109 (V): 0.742 0.716 -3.504 -4.030 -2.941 0.605 RESID 110 (A): -1.540 -0.091 -2.169 -1.931 -2.899 0.524 RESID 111 (S): -3.576 0.053 -1.939 -5.340 -3.286 -0.546 RESID 112 (F): 2.238 1.109 -1.963 -4.582 -2.425 0.343 RESID 113 (F): 0.069 1.226 -2.509 -5.541 -4.073 -0.049 RESID 114 (T): -7.040 0.343 -4.453 -4.765 -0.393 -0.710 RESID 115 (S): -1.802 1.386 -4.202 -3.903 -0.056 1.432 RESID 116 (A): -1.102 0.626 -1.324 -2.921 -2.123 0.595 RESID 117 (G): 1.415 ----- -2.178 -1.473 ----- 1.056 RESID 118 (T): 0.601 0.233 -2.893 -4.518 -0.083 1.652 RESID 119 (N): -4.137 0.340 -3.437 -3.260 -2.930 -0.009 RESID 120 (H): 0.061 -0.214 -2.210 -4.823 -2.706 0.274 RESID 121 (K): -1.235 0.058 -1.173 -2.075 -2.655 0.807 RESID 122 (A): 1.059 0.089 -3.796 -2.466 -2.004 -0.114 RESID 123 (Y): -0.246 -0.826 -3.392 -1.724 -3.420 -0.646 RESID 124 (V): 0.943 -0.289 -2.671 -2.157 -1.950 0.208 RESID 125 (S): -0.332 -0.010 -2.026 -2.766 -3.168 0.099 RESID 126 (H): -0.688 0.407 -4.470 -2.140 -3.468 1.044 RESID 127 (F): 0.875 -0.796 -3.268 -0.306 -2.906 0.805 RESID 128 (N): -2.780 -0.158 -2.128 -2.746 -2.093 -0.072 RESID 129 (E): 0.547 0.089 -0.886 -2.454 -2.239 0.101 RESID 130 (W): 5.620 -0.127 -2.204 -1.597 -2.261 1.047 RESID 131 (A): 0.376 -0.380 -3.190 -2.975 -3.798 0.472 RESID 132 (D): -2.762 -0.194 -2.605 -1.690 -1.645 -1.040 RESID 133 (G): 2.046 ----- -2.017 -2.363 ----- 0.260 RESID 134 (L): -5.914 -0.027 -3.074 -3.191 -0.488 0.157 RESID 135 (N): -3.260 0.027 -4.349 -4.740 -5.740 -0.098 RESID 136 (V): 3.067 0.049 -0.223 -2.801 -4.298 -0.736 RESID 137 (I): 1.690 0.320 -1.603 -2.900 -1.620 0.562 RESID 138 (G): 1.773 ----- ----- -1.723 ----- -0.489 RESID 139 (V): -2.165 0.149 -2.640 -2.967 -0.443 -0.603 RESID 140 (A): -2.927 -0.529 -4.681 -1.960 -1.001 0.215 RESID 141 (R): 0.823 -2.711 -2.534 -3.071 -4.352 -0.805 RESID 142 (D): 6.176 -0.683 -6.487 -3.212 -3.832 0.673 RESID 143 (D): -0.835 -0.157 -1.265 -4.620 -3.885 -0.459 RESID 144 (S): -2.475 -0.453 -2.186 -1.560 -2.309 0.105 RESID 145 (E): 1.106 0.160 ----- -3.109 -2.329 -0.129 RESID 146 (V): -1.212 -0.501 -2.668 -3.644 -2.509 -0.656 RESID 147 (D): 2.676 -0.256 -3.192 -3.002 -3.510 -0.349 RESID 148 (K): 1.428 -0.364 -1.853 -2.184 -2.606 -0.413 RESID 149 (W): -1.571 -0.209 -2.585 -2.526 -2.385 0.344 RESID 150 (S): -3.193 -0.465 -2.955 -0.861 -1.380 0.113 DATA CS_STAT_INFO N RMS: 4.017 ppm Count: 143 Average Difference: -1.085 +/- 3.882 ppm DATA CS_STAT_INFO HA RMS: 0.513 ppm Count: 138 Average Difference: 0.101 +/- 0.504 ppm DATA CS_STAT_INFO C RMS: 3.023 ppm Count: 127 Average Difference: 2.737 +/- 1.288 ppm DATA CS_STAT_INFO CA RMS: 2.906 ppm Count: 147 Average Difference: 2.603 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 3.021 ppm Count: 139 Average Difference: 2.681 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.800 ppm Count: 143 Average Difference: -0.108 +/- 0.795 ppm