For BMRB entry 18905: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.117 110.117 107.750 2.367 RESID 4 (G): C 171.413 171.413 173.742 -2.329 RESID 4 (G): CA 42.667 42.667 45.563 -2.896 RESID 4 (G): H 8.391 8.391 8.323 0.068 RESID 5 (V): N 119.501 119.501 117.915 1.586 RESID 5 (V): HA 4.018 4.018 4.493 -0.475 RESID 5 (V): C 173.738 173.738 174.577 -0.839 RESID 5 (V): CA 59.923 59.923 61.569 -1.646 RESID 5 (V): CB 30.111 30.111 33.516 -3.405 RESID 5 (V): H 7.951 7.951 7.728 0.223 RESID 6 (L): N 125.484 125.484 126.366 -0.882 RESID 6 (L): HA 4.280 4.280 4.946 -0.666 RESID 6 (L): C 174.708 174.708 176.011 -1.303 RESID 6 (L): CA 52.535 52.535 54.702 -2.167 RESID 6 (L): CB 39.586 39.586 44.491 -4.905 RESID 6 (L): H 8.248 8.248 8.209 0.039 RESID 7 (A): N 124.939 124.939 123.171 1.768 RESID 7 (A): HA 4.234 4.234 5.258 -1.024 RESID 7 (A): C 174.865 174.865 175.857 -0.992 RESID 7 (A): CA 50.136 50.136 51.550 -1.414 RESID 7 (A): CB 16.500 16.500 20.934 -4.434 RESID 7 (A): H 8.241 8.241 8.886 -0.645 RESID 8 (S): N 117.901 117.901 115.551 2.350 RESID 8 (S): HA 4.377 4.377 4.999 -0.622 RESID 8 (S): C 172.221 172.221 174.045 -1.824 RESID 8 (S): CA 56.008 56.008 57.716 -1.708 RESID 8 (S): CB 61.008 61.008 64.458 -3.450 RESID 8 (S): H 8.347 8.347 8.667 -0.320 RESID 9 (Q): N 122.019 122.019 119.918 2.101 RESID 9 (Q): HA 4.302 4.302 4.974 -0.672 RESID 9 (Q): C 173.160 173.160 174.130 -0.970 RESID 9 (Q): CA 53.470 53.470 54.817 -1.347 RESID 9 (Q): CB 26.663 26.663 30.554 -3.891 RESID 9 (Q): H 8.240 8.240 8.964 -0.724 RESID 10 (A): N 124.490 124.490 124.791 -0.301 RESID 10 (A): HA 4.238 4.238 5.069 -0.831 RESID 10 (A): C 175.142 175.142 175.358 -0.216 RESID 10 (A): CA 50.121 50.121 51.495 -1.374 RESID 10 (A): CB 16.322 16.322 20.981 -4.659 RESID 10 (A): H 8.132 8.132 8.684 -0.552 RESID 11 (L): N 120.785 120.785 120.551 0.234 RESID 11 (L): HA 4.278 4.278 5.056 -0.778 RESID 11 (L): C 174.929 174.929 175.842 -0.913 RESID 11 (L): CA 52.612 52.612 54.585 -1.973 RESID 11 (L): CB 39.647 39.647 44.880 -5.233 RESID 11 (L): H 8.088 8.088 8.839 -0.751 RESID 12 (S): N 116.121 116.121 115.101 1.020 RESID 12 (S): C 171.977 171.977 172.745 -0.768 RESID 12 (S): CA 55.621 55.621 57.802 -2.181 RESID 12 (S): CB 56.041 56.041 65.355 -9.314 RESID 12 (S): H 8.170 8.170 8.465 -0.295 RESID 13 (Q): N 122.139 122.139 119.568 2.571 RESID 13 (Q): HA 4.312 4.312 5.006 -0.694 RESID 13 (Q): CA 54.059 54.059 54.512 -0.453 RESID 13 (Q): H 8.368 8.368 8.857 -0.489 RESID 14 (G): N 109.259 109.259 110.119 -0.860 RESID 14 (G): CA 42.970 42.970 44.645 -1.675 RESID 14 (G): H 8.378 8.378 8.645 -0.267 RESID 15 (S): N 115.486 115.486 116.714 -1.228 RESID 15 (S): HA 4.378 4.378 5.104 -0.726 RESID 15 (S): CA 55.853 55.853 57.340 -1.487 RESID 15 (S): CB 59.406 59.406 66.285 -6.879 RESID 15 (S): H 8.085 8.085 8.661 -0.576 RESID 16 (E): N 120.501 120.501 122.237 -1.736 RESID 16 (E): HA 4.664 4.664 4.809 -0.145 RESID 16 (E): CA 50.628 50.628 54.618 -3.990 RESID 16 (E): CB 36.442 36.442 28.902 7.540 RESID 16 (E): H 8.376 8.376 8.459 -0.083 RESID 17 (P): CA 65.700 65.700 62.849 2.851 RESID 22 (A): N 124.130 124.130 124.134 -0.004 RESID 22 (A): HA 4.178 4.178 4.618 -0.440 RESID 22 (A): CA 49.746 49.746 51.745 -1.999 RESID 22 (A): CB 16.789 16.789 21.688 -4.899 RESID 22 (A): H 8.096 8.096 8.260 -0.164 RESID 23 (N): N 117.516 117.516 118.929 -1.413 RESID 23 (N): HA 4.672 4.672 4.903 -0.231 RESID 23 (N): C 171.179 171.179 173.761 -2.582 RESID 23 (N): CA 50.084 50.084 53.048 -2.964 RESID 23 (N): CB 36.737 36.737 41.077 -4.340 RESID 23 (N): H 8.037 8.037 8.488 -0.451 RESID 24 (D): N 118.387 118.387 126.539 -8.152 RESID 24 (D): HA 4.676 4.676 4.793 -0.117 RESID 24 (D): CA 50.660 50.660 55.621 -4.961 RESID 24 (D): CB 40.670 40.670 41.050 -0.380 RESID 24 (D): H 8.198 8.198 8.758 -0.559 RESID 25 (T): N 114.224 114.224 120.259 -6.035 RESID 25 (T): HA 5.275 5.275 5.043 0.232 RESID 25 (T): CA 59.162 59.162 61.214 -2.052 RESID 25 (T): CB 68.849 68.849 71.146 -2.297 RESID 25 (T): H 8.090 8.090 8.113 -0.023 RESID 26 (I): N 126.637 126.637 126.258 0.379 RESID 26 (I): HA 4.650 4.650 4.252 0.398 RESID 26 (I): C 171.500 171.500 175.054 -3.554 RESID 26 (I): CA 56.930 56.930 60.009 -3.079 RESID 26 (I): CB 38.159 38.159 38.226 -0.067 RESID 26 (I): H 9.314 9.314 9.173 0.141 RESID 27 (I): N 126.764 126.764 123.885 2.879 RESID 27 (I): HA 4.955 4.955 4.901 0.054 RESID 27 (I): C 171.462 171.462 173.868 -2.406 RESID 27 (I): CA 56.909 56.909 59.355 -2.446 RESID 27 (I): CB 38.397 38.397 42.608 -4.211 RESID 27 (I): H 9.280 9.280 8.195 1.085 RESID 28 (L): N 125.666 125.666 126.958 -1.292 RESID 28 (L): HA 4.858 4.858 4.762 0.096 RESID 28 (L): C 172.714 172.714 176.550 -3.836 RESID 28 (L): CA 50.153 50.153 53.143 -2.990 RESID 28 (L): CB 39.943 39.943 43.377 -3.434 RESID 28 (L): H 8.791 8.791 8.709 0.082 RESID 29 (R): N 119.656 119.656 119.492 0.164 RESID 29 (R): HA 5.023 5.023 4.859 0.164 RESID 29 (R): C 172.927 172.927 176.583 -3.656 RESID 29 (R): CA 51.933 51.933 55.012 -3.079 RESID 29 (R): CB 31.298 31.298 33.452 -2.154 RESID 29 (R): H 8.742 8.742 8.390 0.352 RESID 30 (N): N 115.104 115.104 115.195 -0.091 RESID 30 (N): HA 4.319 4.319 4.376 -0.057 RESID 30 (N): C 172.025 172.025 174.745 -2.720 RESID 30 (N): CA 51.550 51.550 54.720 -3.170 RESID 30 (N): CB 35.656 35.656 38.198 -2.542 RESID 30 (N): H 8.292 8.292 8.723 -0.431 RESID 31 (L): N 113.394 113.394 118.261 -4.867 RESID 31 (L): HA 3.915 3.915 4.309 -0.395 RESID 31 (L): C 175.815 175.815 175.890 -0.075 RESID 31 (L): CA 52.148 52.148 54.931 -2.783 RESID 31 (L): CB 39.876 39.876 42.774 -2.898 RESID 31 (L): H 7.602 7.602 7.520 0.082 RESID 32 (N): N 123.357 123.357 115.913 7.444 RESID 32 (N): HA 4.476 4.476 4.952 -0.476 RESID 32 (N): CA 48.784 48.784 50.821 -2.037 RESID 32 (N): CB 36.284 36.284 38.957 -2.673 RESID 32 (N): H 9.816 9.816 7.972 1.844 RESID 33 (P): HA 4.339 4.339 4.438 -0.099 RESID 33 (P): CA 61.514 61.514 65.209 -3.695 RESID 33 (P): CB 30.320 30.320 31.745 -1.425 RESID 34 (H): N 111.187 111.187 114.991 -3.804 RESID 34 (H): HA 4.402 4.402 4.661 -0.259 RESID 34 (H): CA 53.125 53.125 55.631 -2.506 RESID 34 (H): CB 25.760 25.760 29.776 -4.016 RESID 34 (H): H 8.856 8.856 8.840 0.016 RESID 35 (S): N 118.219 118.219 116.005 2.214 RESID 35 (S): HA 4.718 4.718 4.361 0.357 RESID 35 (S): CB 60.222 60.222 64.075 -3.853 RESID 35 (S): H 8.262 8.262 7.656 0.606 RESID 36 (T): N 114.157 114.157 111.735 2.422 RESID 36 (T): HA 4.545 4.545 4.590 -0.045 RESID 36 (T): CA 56.508 56.508 60.206 -3.698 RESID 36 (T): CB 70.051 70.051 70.258 -0.207 RESID 36 (T): H 8.451 8.451 8.249 0.202 RESID 37 (M): N 119.815 119.815 119.640 0.175 RESID 37 (M): HA 3.943 3.943 4.170 -0.227 RESID 37 (M): CA 56.204 56.204 58.242 -2.038 RESID 37 (M): CB 28.959 28.959 32.745 -3.786 RESID 37 (M): H 8.928 8.928 8.619 0.309 RESID 38 (D): N 115.357 115.357 118.640 -3.283 RESID 38 (D): HA 4.301 4.301 4.346 -0.045 RESID 38 (D): CA 54.750 54.750 57.805 -3.055 RESID 38 (D): CB 37.934 37.934 40.186 -2.252 RESID 38 (D): H 8.096 8.096 8.673 -0.577 RESID 39 (S): N 118.933 118.933 115.167 3.766 RESID 39 (S): HA 4.253 4.253 4.182 0.071 RESID 39 (S): C 174.818 174.818 176.775 -1.957 RESID 39 (S): CA 58.767 58.767 61.449 -2.682 RESID 39 (S): CB 61.631 61.631 63.055 -1.424 RESID 39 (S): H 8.088 8.088 8.209 -0.121 RESID 40 (I): N 124.376 124.376 121.720 2.656 RESID 40 (I): HA 3.538 3.538 3.792 -0.254 RESID 40 (I): C 174.358 174.358 177.341 -2.983 RESID 40 (I): CA 62.936 62.936 64.784 -1.848 RESID 40 (I): CB 35.725 35.725 38.066 -2.341 RESID 40 (I): H 8.009 8.009 7.595 0.414 RESID 41 (L): N 117.914 117.914 120.136 -2.222 RESID 41 (L): HA 3.818 3.818 3.877 -0.059 RESID 41 (L): C 178.292 178.292 179.464 -1.172 RESID 41 (L): CA 55.496 55.496 57.891 -2.395 RESID 41 (L): CB 38.574 38.574 41.517 -2.943 RESID 41 (L): H 8.574 8.574 7.844 0.730 RESID 42 (G): N 105.053 105.053 105.533 -0.480 RESID 42 (G): C 173.318 173.318 175.667 -2.349 RESID 42 (G): CA 44.283 44.283 46.632 -2.349 RESID 42 (G): H 8.207 8.207 8.385 -0.178 RESID 43 (A): N 122.411 122.411 123.992 -1.581 RESID 43 (A): HA 4.245 4.245 4.240 0.005 RESID 43 (A): C 176.200 176.200 178.909 -2.709 RESID 43 (A): CA 51.148 51.148 54.587 -3.439 RESID 43 (A): CB 17.381 17.381 18.959 -1.578 RESID 43 (A): H 7.571 7.571 7.662 -0.091 RESID 44 (L): N 113.121 113.121 117.662 -4.541 RESID 44 (L): HA 4.514 4.514 4.585 -0.071 RESID 44 (L): C 174.187 174.187 179.003 -4.816 RESID 44 (L): CA 52.247 52.247 54.214 -1.967 RESID 44 (L): CB 40.210 40.210 40.472 -0.262 RESID 44 (L): H 7.533 7.533 7.953 -0.420 RESID 45 (A): N 123.574 123.574 124.946 -1.372 RESID 45 (A): HA 4.313 4.313 4.052 0.261 RESID 45 (A): CA 53.187 53.187 56.553 -3.365 RESID 45 (A): CB 14.134 14.134 16.416 -2.281 RESID 45 (A): H 7.398 7.398 7.614 -0.216 RESID 46 (P): HA 4.043 4.043 4.266 -0.223 RESID 46 (P): CA 61.784 61.784 63.823 -2.039 RESID 46 (P): CB 27.999 27.999 31.235 -3.236 RESID 47 (Y): N 114.404 114.404 118.524 -4.120 RESID 47 (Y): HA 4.527 4.527 4.765 -0.238 RESID 47 (Y): CA 54.406 54.406 56.169 -1.763 RESID 47 (Y): CB 37.537 37.537 38.733 -1.196 RESID 47 (Y): H 7.897 7.897 7.661 0.236 RESID 48 (A): N 119.845 119.845 120.107 -0.262 RESID 48 (A): HA 4.360 4.360 4.672 -0.312 RESID 48 (A): C 171.938 171.938 175.346 -3.408 RESID 48 (A): CA 49.129 49.129 51.315 -2.186 RESID 48 (A): CB 19.614 19.614 21.345 -1.731 RESID 48 (A): H 8.083 8.083 7.239 0.844 RESID 49 (V): N 122.528 122.528 121.476 1.052 RESID 49 (V): HA 3.904 3.904 4.415 -0.511 RESID 49 (V): C 172.490 172.490 174.809 -2.319 RESID 49 (V): CA 60.373 60.373 62.568 -2.195 RESID 49 (V): CB 28.257 28.257 31.640 -3.383 RESID 49 (V): H 8.414 8.414 8.552 -0.138 RESID 50 (L): N 127.924 127.924 123.787 4.137 RESID 50 (L): HA 4.650 4.650 4.902 -0.252 RESID 50 (L): C 172.488 172.488 175.234 -2.746 RESID 50 (L): CA 50.523 50.523 53.514 -2.991 RESID 50 (L): CB 42.647 42.647 44.232 -1.585 RESID 50 (L): H 7.904 7.904 7.746 0.158 RESID 51 (S): N 114.999 114.999 114.220 0.779 RESID 51 (S): HA 4.783 4.783 4.810 -0.027 RESID 51 (S): C 172.827 172.827 174.120 -1.293 RESID 51 (S): CA 53.708 53.708 57.803 -4.095 RESID 51 (S): CB 63.424 63.424 65.471 -2.047 RESID 51 (S): H 8.623 8.623 8.393 0.230 RESID 52 (S): N 118.355 118.355 115.487 2.868 RESID 52 (S): HA 4.301 4.301 4.455 -0.154 RESID 52 (S): C 173.242 173.242 175.672 -2.430 RESID 52 (S): CA 58.709 58.709 59.918 -1.209 RESID 52 (S): CB 59.826 59.826 62.660 -2.834 RESID 52 (S): H 9.117 9.117 8.667 0.450 RESID 53 (S): N 114.926 114.926 116.857 -1.931 RESID 53 (S): HA 4.292 4.292 4.312 -0.020 RESID 53 (S): CA 57.882 57.882 60.682 -2.800 RESID 53 (S): CB 60.220 60.220 63.408 -3.188 RESID 53 (S): H 8.014 8.014 7.961 0.053 RESID 54 (N): N 116.432 116.432 119.274 -2.842 RESID 54 (N): HA 4.914 4.914 4.590 0.324 RESID 54 (N): C 170.744 170.744 175.792 -5.048 RESID 54 (N): CA 52.054 52.054 55.485 -3.431 RESID 54 (N): CB 38.952 38.952 39.125 -0.173 RESID 54 (N): H 7.996 7.996 7.849 0.147 RESID 55 (V): N 118.877 118.877 121.421 -2.544 RESID 55 (V): HA 4.891 4.891 4.272 0.619 RESID 55 (V): C 171.238 171.238 175.316 -4.078 RESID 55 (V): CA 58.709 58.709 63.941 -5.232 RESID 55 (V): CB 31.652 31.652 31.136 0.516 RESID 55 (V): H 7.421 7.421 7.586 -0.165 RESID 56 (R): N 125.757 125.757 128.463 -2.706 RESID 56 (R): HA 4.708 4.708 4.779 -0.071 RESID 56 (R): C 172.321 172.321 174.052 -1.731 RESID 56 (R): CA 51.878 51.878 54.756 -2.878 RESID 56 (R): CB 30.211 30.211 34.925 -4.714 RESID 56 (R): H 9.011 9.011 8.407 0.604 RESID 57 (V): N 125.646 125.646 123.093 2.553 RESID 57 (V): HA 3.878 3.878 4.144 -0.266 RESID 57 (V): C 172.129 172.129 174.583 -2.454 RESID 57 (V): CA 59.043 59.043 61.187 -2.144 RESID 57 (V): CB 30.019 30.019 33.281 -3.262 RESID 57 (V): H 8.794 8.794 8.432 0.362 RESID 58 (I): N 127.547 127.547 128.935 -1.388 RESID 58 (I): HA 4.049 4.049 4.045 0.004 RESID 58 (I): C 172.672 172.672 176.030 -3.358 RESID 58 (I): CA 57.246 57.246 60.937 -3.691 RESID 58 (I): CB 32.839 32.839 37.347 -4.508 RESID 58 (I): H 7.259 7.259 7.999 -0.740 RESID 59 (K): N 127.231 127.231 125.231 2.000 RESID 59 (K): HA 4.532 4.532 4.399 0.133 RESID 59 (K): C 173.119 173.119 175.671 -2.552 RESID 59 (K): CA 52.444 52.444 55.641 -3.197 RESID 59 (K): CB 32.374 32.374 33.719 -1.345 RESID 59 (K): H 8.571 8.571 8.023 0.548 RESID 60 (D): N 123.232 123.232 119.416 3.816 RESID 60 (D): HA 4.496 4.496 4.793 -0.297 RESID 60 (D): C 174.118 174.118 176.702 -2.584 RESID 60 (D): CA 50.786 50.786 53.201 -2.415 RESID 60 (D): CB 40.058 40.058 43.191 -3.133 RESID 60 (D): H 8.527 8.527 8.332 0.195 RESID 61 (K): N 125.977 125.977 121.291 4.686 RESID 61 (K): HA 3.918 3.918 4.245 -0.327 RESID 61 (K): C 174.696 174.696 177.777 -3.081 RESID 61 (K): CA 56.017 56.017 58.189 -2.172 RESID 61 (K): CB 29.813 29.813 32.846 -3.033 RESID 61 (K): H 8.770 8.770 8.439 0.331 RESID 62 (Q): N 116.732 116.732 117.586 -0.854 RESID 62 (Q): HA 4.252 4.252 4.193 0.059 RESID 62 (Q): C 174.793 174.793 176.774 -1.981 RESID 62 (Q): CA 55.001 55.001 57.185 -2.184 RESID 62 (Q): CB 26.516 26.516 29.464 -2.948 RESID 62 (Q): H 8.538 8.538 8.741 -0.203 RESID 63 (T): N 108.519 108.519 110.353 -1.834 RESID 63 (T): HA 4.265 4.265 4.513 -0.248 RESID 63 (T): CA 59.302 59.302 60.229 -0.927 RESID 63 (T): CB 67.891 67.891 70.725 -2.834 RESID 63 (T): H 7.882 7.882 7.700 0.182 RESID 64 (Q): N 113.890 113.890 118.237 -4.347 RESID 64 (Q): HA 3.829 3.829 4.566 -0.737 RESID 64 (Q): C 172.129 172.129 174.781 -2.652 RESID 64 (Q): CA 54.560 54.560 54.906 -0.346 RESID 64 (Q): CB 23.812 23.812 28.396 -4.584 RESID 64 (Q): H 8.188 8.188 8.413 -0.225 RESID 65 (L): N 119.516 119.516 120.626 -1.110 RESID 65 (L): HA 4.463 4.463 4.605 -0.142 RESID 65 (L): C 174.174 174.174 175.215 -1.041 RESID 65 (L): CA 51.024 51.024 53.512 -2.488 RESID 65 (L): CB 39.608 39.608 45.533 -5.925 RESID 65 (L): H 7.682 7.682 7.954 -0.272 RESID 66 (N): N 117.776 117.776 117.629 0.147 RESID 66 (N): HA 4.958 4.958 4.726 0.232 RESID 66 (N): C 171.913 171.913 175.544 -3.631 RESID 66 (N): CA 50.440 50.440 53.204 -2.764 RESID 66 (N): CB 36.771 36.771 39.184 -2.413 RESID 66 (N): H 8.771 8.771 8.275 0.496 RESID 67 (R): N 117.508 117.508 119.939 -2.431 RESID 67 (R): HA 4.193 4.193 4.499 -0.306 RESID 67 (R): CA 53.615 53.615 55.291 -1.676 RESID 67 (R): CB 28.137 28.137 30.739 -2.602 RESID 67 (R): H 8.313 8.313 7.789 0.524 RESID 68 (G): N 107.904 107.904 106.793 1.111 RESID 68 (G): CA 42.842 42.842 45.618 -2.776 RESID 68 (G): H 9.437 9.437 8.658 0.779 RESID 69 (F): N 113.804 113.804 115.513 -1.709 RESID 69 (F): HA 5.754 5.754 5.509 0.245 RESID 69 (F): C 170.151 170.151 172.833 -2.682 RESID 69 (F): CA 51.625 51.625 54.638 -3.013 RESID 69 (F): CB 39.587 39.587 41.757 -2.170 RESID 69 (F): H 6.750 6.750 7.337 -0.587 RESID 70 (A): N 118.965 118.965 119.200 -0.235 RESID 70 (A): HA 4.807 4.807 4.316 0.491 RESID 70 (A): C 171.693 171.693 174.567 -2.874 RESID 70 (A): CA 47.155 47.155 51.689 -4.534 RESID 70 (A): CB 21.153 21.153 21.592 -0.439 RESID 70 (A): H 8.526 8.526 7.854 0.672 RESID 71 (F): N 117.469 117.469 117.524 -0.055 RESID 71 (F): HA 5.537 5.537 5.483 0.054 RESID 71 (F): C 172.630 172.630 174.537 -1.907 RESID 71 (F): CA 52.609 52.609 56.303 -3.694 RESID 71 (F): CB 39.675 39.675 44.291 -4.616 RESID 71 (F): H 8.824 8.824 8.864 -0.040 RESID 72 (I): N 122.867 122.867 120.770 2.097 RESID 72 (I): HA 5.022 5.022 4.799 0.223 RESID 72 (I): CA 56.881 56.881 60.416 -3.535 RESID 72 (I): CB 37.031 37.031 41.766 -4.735 RESID 72 (I): H 9.555 9.555 9.214 0.341 RESID 73 (Q): N 128.422 128.422 127.319 1.103 RESID 73 (Q): HA 5.170 5.170 4.428 0.742 RESID 73 (Q): CA 52.252 52.252 55.744 -3.492 RESID 73 (Q): CB 28.291 28.291 29.934 -1.643 RESID 73 (Q): H 8.964 8.964 8.194 0.770 RESID 74 (L): N 126.707 126.707 124.258 2.449 RESID 74 (L): HA 4.789 4.789 4.687 0.102 RESID 74 (L): CA 50.617 50.617 52.936 -2.319 RESID 74 (L): CB 44.885 44.885 46.399 -1.514 RESID 74 (L): H 8.420 8.420 7.787 0.633 RESID 75 (S): HA 4.284 4.284 4.551 -0.267 RESID 75 (S): CA 55.390 55.390 57.612 -2.222 RESID 75 (S): CB 61.275 61.275 64.472 -3.197 RESID 76 (T): N 116.193 116.193 116.826 -0.633 RESID 76 (T): HA 3.994 3.994 4.153 -0.159 RESID 76 (T): C 174.630 174.630 176.388 -1.758 RESID 76 (T): CA 64.225 64.225 65.663 -1.438 RESID 76 (T): CB 66.003 66.003 68.533 -2.530 RESID 76 (T): H 8.614 8.614 8.695 -0.081 RESID 77 (I): N 120.400 120.400 120.173 0.227 RESID 77 (I): HA 3.911 3.911 3.837 0.074 RESID 77 (I): C 175.577 175.577 177.157 -1.580 RESID 77 (I): CA 61.264 61.264 64.562 -3.298 RESID 77 (I): CB 35.379 35.379 37.717 -2.338 RESID 77 (I): H 8.044 8.044 8.399 -0.355 RESID 78 (E): N 120.562 120.562 118.537 2.025 RESID 78 (E): HA 4.062 4.062 4.090 -0.028 RESID 78 (E): C 176.596 176.596 178.124 -1.528 RESID 78 (E): CA 56.355 56.355 58.958 -2.603 RESID 78 (E): CB 27.668 27.668 29.576 -1.908 RESID 78 (E): H 7.548 7.548 8.047 -0.499 RESID 79 (A): N 122.789 122.789 122.723 0.066 RESID 79 (A): HA 3.923 3.923 3.994 -0.071 RESID 79 (A): C 175.736 175.736 178.838 -3.102 RESID 79 (A): CA 52.649 52.649 54.987 -2.338 RESID 79 (A): CB 15.305 15.305 18.259 -2.954 RESID 79 (A): H 9.279 9.279 8.227 1.052 RESID 80 (A): N 118.643 118.643 118.069 0.574 RESID 80 (A): HA 4.001 4.001 4.284 -0.283 RESID 80 (A): C 177.943 177.943 177.618 0.325 RESID 80 (A): CA 52.521 52.521 53.736 -1.215 RESID 80 (A): CB 15.281 15.281 18.182 -2.901 RESID 80 (A): H 7.688 7.688 7.963 -0.275 RESID 81 (Q): N 116.877 116.877 116.592 0.285 RESID 81 (Q): HA 4.015 4.015 4.389 -0.374 RESID 81 (Q): CA 55.760 55.760 56.288 -0.528 RESID 81 (Q): CB 25.786 25.786 29.868 -4.082 RESID 81 (Q): H 7.593 7.593 7.466 0.127 RESID 82 (L): N 119.946 119.946 123.581 -3.635 RESID 82 (L): HA 4.121 4.121 4.035 0.086 RESID 82 (L): C 175.358 175.358 178.247 -2.889 RESID 82 (L): CA 54.781 54.781 57.474 -2.693 RESID 82 (L): CB 38.240 38.240 41.834 -3.594 RESID 82 (L): H 8.258 8.258 8.194 0.064 RESID 83 (L): N 119.288 119.288 119.026 0.262 RESID 83 (L): HA 3.585 3.585 3.746 -0.161 RESID 83 (L): C 175.365 175.365 178.429 -3.064 RESID 83 (L): CA 56.142 56.142 58.702 -2.560 RESID 83 (L): CB 38.875 38.875 41.607 -2.732 RESID 83 (L): H 8.407 8.407 7.756 0.651 RESID 84 (Q): N 115.391 115.391 116.793 -1.402 RESID 84 (Q): HA 3.878 3.878 4.049 -0.171 RESID 84 (Q): C 176.472 176.472 178.614 -2.142 RESID 84 (Q): CA 56.142 56.142 58.527 -2.385 RESID 84 (Q): CB 25.733 25.733 28.084 -2.351 RESID 84 (Q): H 7.347 7.347 7.980 -0.633 RESID 85 (I): N 119.593 119.593 120.630 -1.037 RESID 85 (I): HA 3.607 3.607 3.631 -0.024 RESID 85 (I): CA 61.779 61.779 64.481 -2.702 RESID 85 (I): CB 35.948 35.948 37.914 -1.966 RESID 85 (I): H 7.650 7.650 7.437 0.213 RESID 86 (L): N 116.537 116.537 117.376 -0.839 RESID 86 (L): HA 3.757 3.757 4.040 -0.282 RESID 86 (L): C 177.610 177.610 179.311 -1.701 RESID 86 (L): CA 54.521 54.521 57.061 -2.540 RESID 86 (L): CB 39.226 39.226 40.893 -1.667 RESID 86 (L): H 8.410 8.410 7.980 0.430 RESID 87 (Q): N 115.959 115.959 117.523 -1.564 RESID 87 (Q): HA 4.009 4.009 4.111 -0.102 RESID 87 (Q): C 174.156 174.156 177.008 -2.852 RESID 87 (Q): CA 55.735 55.735 57.956 -2.221 RESID 87 (Q): CB 25.516 25.516 28.292 -2.776 RESID 87 (Q): H 8.406 8.406 7.860 0.546 RESID 88 (A): N 120.044 120.044 119.857 0.187 RESID 88 (A): HA 4.338 4.338 4.513 -0.175 RESID 88 (A): C 174.373 174.373 176.702 -2.329 RESID 88 (A): CA 48.933 48.933 52.232 -3.299 RESID 88 (A): CB 16.681 16.681 20.360 -3.679 RESID 88 (A): H 7.110 7.110 7.698 -0.588 RESID 89 (L): N 119.696 119.696 119.120 0.576 RESID 89 (L): HA 3.929 3.929 4.622 -0.693 RESID 89 (L): C 175.387 175.387 175.060 0.327 RESID 89 (L): CA 53.364 53.364 54.619 -1.255 RESID 89 (L): CB 39.775 39.775 44.600 -4.825 RESID 89 (L): H 6.693 6.693 7.372 -0.679 RESID 90 (H): N 120.136 120.136 115.852 4.284 RESID 90 (H): HA 4.419 4.419 4.992 -0.573 RESID 90 (H): CA 50.226 50.226 53.254 -3.028 RESID 90 (H): CB 27.853 27.853 30.618 -2.765 RESID 90 (H): H 8.299 8.299 7.916 0.383 RESID 91 (P): HA 4.367 4.367 4.843 -0.476 RESID 91 (P): CA 60.550 60.550 61.536 -0.986 RESID 91 (P): CB 29.416 29.416 31.905 -2.489 RESID 92 (P): HA 4.815 4.815 4.395 0.420 RESID 92 (P): CA 59.812 59.812 63.793 -3.981 RESID 92 (P): CB 30.119 30.119 31.914 -1.795 RESID 93 (L): N 121.469 121.469 122.214 -0.745 RESID 93 (L): HA 3.954 3.954 4.506 -0.552 RESID 93 (L): CA 53.500 53.500 53.756 -0.256 RESID 93 (L): CB 39.889 39.889 39.940 -0.051 RESID 93 (L): H 8.404 8.404 7.963 0.441 RESID 94 (T): HA 5.276 5.276 4.452 0.824 RESID 94 (T): CA 57.077 57.077 62.551 -5.474 RESID 94 (T): CB 69.076 69.076 67.113 1.963 RESID 95 (I): N 121.239 121.239 125.655 -4.416 RESID 95 (I): HA 4.184 4.184 3.903 0.281 RESID 95 (I): CA 58.054 58.054 62.428 -4.375 RESID 95 (I): CB 37.534 37.534 38.944 -1.410 RESID 95 (I): H 8.317 8.317 7.929 0.388 RESID 96 (D): N 130.909 130.909 127.497 3.412 RESID 96 (D): HA 4.292 4.292 4.235 0.057 RESID 96 (D): CA 53.001 53.001 54.926 -1.925 RESID 96 (D): CB 37.114 37.114 40.105 -2.991 RESID 96 (D): H 9.837 9.837 9.025 0.812 RESID 97 (G): N 102.578 102.578 103.107 -0.529 RESID 97 (G): C 170.992 170.992 174.433 -3.441 RESID 97 (G): CA 42.754 42.754 45.668 -2.914 RESID 97 (G): H 8.638 8.638 8.053 0.585 RESID 98 (K): N 120.330 120.330 122.206 -1.876 RESID 98 (K): HA 4.629 4.629 4.507 0.122 RESID 98 (K): C 172.675 172.675 176.566 -3.891 RESID 98 (K): CA 50.304 50.304 54.852 -4.548 RESID 98 (K): CB 31.136 31.136 30.862 0.274 RESID 98 (K): H 7.440 7.440 8.152 -0.712 RESID 99 (T): N 119.612 119.612 114.310 5.302 RESID 99 (T): HA 4.356 4.356 4.357 -0.001 RESID 99 (T): C 171.511 171.511 173.488 -1.977 RESID 99 (T): CA 60.382 60.382 61.280 -0.898 RESID 99 (T): CB 65.967 65.967 69.834 -3.866 RESID 99 (T): H 8.626 8.626 7.960 0.666 RESID 100 (I): N 129.389 129.389 118.887 10.502 RESID 100 (I): HA 4.358 4.358 4.363 -0.005 RESID 100 (I): C 172.710 172.710 174.878 -2.168 RESID 100 (I): CA 55.202 55.202 59.494 -4.292 RESID 100 (I): CB 34.925 34.925 38.955 -4.030 RESID 100 (I): H 8.463 8.463 8.445 0.018 RESID 101 (N): N 123.767 123.767 125.148 -1.381 RESID 101 (N): HA 4.904 4.904 4.700 0.204 RESID 101 (N): C 170.860 170.860 174.550 -3.690 RESID 101 (N): CA 49.884 49.884 52.857 -2.973 RESID 101 (N): CB 38.364 38.364 39.669 -1.305 RESID 101 (N): H 7.878 7.878 8.165 -0.287 RESID 102 (V): N 122.207 122.207 118.285 3.922 RESID 102 (V): HA 4.933 4.933 4.329 0.604 RESID 102 (V): C 175.222 175.222 173.782 1.440 RESID 102 (V): CA 57.981 57.981 60.646 -2.665 RESID 102 (V): CB 31.183 31.183 34.233 -3.050 RESID 102 (V): H 8.503 8.503 8.362 0.141 RESID 103 (E): N 124.079 124.079 125.597 -1.518 RESID 103 (E): HA 4.557 4.557 4.692 -0.135 RESID 103 (E): CA 51.772 51.772 54.880 -3.108 RESID 103 (E): CB 31.226 31.226 34.086 -2.860 RESID 103 (E): H 8.627 8.627 8.352 0.275 RESID 104 (F): N 121.287 121.287 121.522 -0.235 RESID 104 (F): HA 5.047 5.047 4.931 0.116 RESID 104 (F): C 173.023 173.023 174.724 -1.701 RESID 104 (F): CA 55.305 55.305 55.765 -0.460 RESID 104 (F): CB 38.342 38.342 41.057 -2.715 RESID 104 (F): H 8.778 8.778 8.708 0.070 RESID 105 (A): N 127.703 127.703 133.434 -5.731 RESID 105 (A): HA 4.278 4.278 4.680 -0.402 RESID 105 (A): C 172.939 172.939 175.979 -3.040 RESID 105 (A): CA 48.936 48.936 50.975 -2.039 RESID 105 (A): CB 17.822 17.822 17.910 -0.088 RESID 105 (A): H 8.630 8.630 8.907 -0.277 RESID 106 (K): N 121.259 121.259 119.717 1.542 RESID 106 (K): HA 4.211 4.211 4.572 -0.361 RESID 106 (K): C 174.939 174.939 176.261 -1.322 RESID 106 (K): CA 52.995 52.995 55.672 -2.677 RESID 106 (K): CB 30.290 30.290 33.123 -2.833 RESID 106 (K): H 8.289 8.289 7.274 1.015 RESID 107 (G): N 111.965 111.965 107.277 4.688 RESID 107 (G): C 171.215 171.215 173.932 -2.717 RESID 107 (G): CA 42.651 42.651 44.995 -2.344 RESID 107 (G): H 8.921 8.921 8.314 0.607 RESID 108 (S): N 114.479 114.479 117.246 -2.767 RESID 108 (S): HA 4.294 4.294 4.564 -0.270 RESID 108 (S): C 172.040 172.040 174.200 -2.160 RESID 108 (S): CA 55.336 55.336 58.518 -3.182 RESID 108 (S): H 8.197 8.197 8.398 -0.201 RESID 109 (K): N 123.374 123.374 120.282 3.092 RESID 109 (K): HA 4.198 4.198 4.262 -0.064 RESID 109 (K): C 173.967 173.967 176.374 -2.407 RESID 109 (K): CA 53.730 53.730 56.119 -2.389 RESID 109 (K): CB 30.137 30.137 33.433 -3.296 RESID 109 (K): H 8.306 8.306 8.244 0.062 RESID 110 (R): N 134.189 134.189 118.587 15.602 RESID 110 (R): HA 4.542 4.542 4.506 0.036 RESID 110 (R): C 173.119 173.119 174.852 -1.733 RESID 110 (R): CA 52.474 52.474 54.986 -2.512 RESID 110 (R): CB 32.296 32.296 32.073 0.223 RESID 111 (D): N 123.210 123.210 120.194 3.016 RESID 111 (D): HA 4.519 4.519 4.884 -0.365 RESID 111 (D): C 174.187 174.187 175.137 -0.950 RESID 111 (D): CA 52.307 52.307 53.334 -1.026 RESID 111 (D): CB 40.206 40.206 43.110 -2.904 RESID 111 (D): H 8.523 8.523 8.361 0.162 RESID 112 (M): HA 4.330 4.330 4.551 -0.222 RESID 112 (M): CA 53.074 53.074 55.874 -2.800 RESID 112 (M): CB 30.057 30.057 32.819 -2.761 RESID 113 (A): N 124.061 124.061 126.034 -1.973 RESID 113 (A): HA 4.229 4.229 4.685 -0.456 RESID 113 (A): C 175.243 175.243 175.969 -0.726 RESID 113 (A): CA 49.967 49.967 51.784 -1.817 RESID 113 (A): CB 16.436 16.436 20.757 -4.321 RESID 113 (A): H 8.214 8.214 8.388 -0.174 RESID 114 (S): N 114.286 114.286 115.319 -1.033 RESID 114 (S): HA 4.376 4.376 5.025 -0.649 RESID 114 (S): CA 55.596 55.596 57.974 -2.378 RESID 114 (S): CB 61.009 61.009 64.808 -3.799 RESID 114 (S): H 8.124 8.124 9.014 -0.890 RESID 119 (R): N 122.813 122.813 125.334 -2.521 RESID 119 (R): HA 4.294 4.294 4.615 -0.321 RESID 119 (R): C 173.654 173.654 174.301 -0.647 RESID 119 (R): CA 53.701 53.701 55.867 -2.166 RESID 119 (R): CB 28.140 28.140 29.521 -1.381 RESID 119 (R): H 8.246 8.246 8.526 -0.280 RESID 120 (I): N 121.624 121.624 122.946 -1.322 RESID 120 (I): HA 4.099 4.099 4.532 -0.433 RESID 120 (I): C 173.651 173.651 175.494 -1.843 RESID 120 (I): CA 58.593 58.593 60.386 -1.793 RESID 120 (I): CB 36.091 36.091 40.252 -4.161 RESID 120 (I): H 8.084 8.084 8.105 -0.021 RESID 121 (S): N 119.953 119.953 119.595 0.358 RESID 121 (S): HA 4.378 4.378 5.236 -0.858 RESID 121 (S): C 170.780 170.780 172.932 -2.152 RESID 121 (S): CA 55.506 55.506 58.069 -2.563 RESID 121 (S): CB 61.571 61.571 64.272 -2.701 RESID 121 (S): H 8.300 8.300 8.833 -0.533 RESID 123 (A): N 119.892 119.892 122.708 -2.816 RESID 123 (A): HA 4.102 4.102 5.098 -0.996 RESID 123 (A): CA 58.473 58.473 53.360 5.113 RESID 123 (A): H 8.305 8.305 8.897 -0.592 RESID 124 (S): N 122.264 122.264 114.151 8.113 RESID 124 (S): HA 4.384 4.384 4.828 -0.444 RESID 124 (S): CA 55.632 55.632 57.720 -2.088 RESID 124 (S): CB 60.925 60.925 64.243 -3.318 RESID 124 (S): H 8.353 8.353 8.102 0.251 RESID 125 (V): N 121.433 121.433 122.429 -0.996 RESID 125 (V): HA 4.073 4.073 4.338 -0.265 RESID 125 (V): C 173.240 173.240 174.520 -1.280 RESID 125 (V): CA 59.588 59.588 62.877 -3.289 RESID 125 (V): CB 30.198 30.198 32.973 -2.775 RESID 125 (V): H 8.014 8.014 8.387 -0.373 RESID 126 (A): N 127.185 127.185 130.042 -2.857 RESID 126 (A): HA 4.278 4.278 4.703 -0.425 RESID 126 (A): C 175.118 175.118 176.344 -1.226 RESID 126 (A): CA 49.919 49.919 52.053 -2.134 RESID 126 (A): CB 16.532 16.532 20.071 -3.539 RESID 126 (A): H 8.277 8.277 8.423 -0.146 RESID 127 (S): N 115.148 115.148 115.937 -0.789 RESID 127 (S): HA 4.420 4.420 4.661 -0.241 RESID 127 (S): C 172.168 172.168 174.274 -2.106 RESID 127 (S): CA 55.770 55.770 58.479 -2.709 RESID 127 (S): CB 58.992 58.992 63.747 -4.755 RESID 127 (S): H 8.249 8.249 8.765 -0.516 RESID 128 (T): N 115.498 115.498 114.126 1.372 RESID 128 (T): C 171.392 171.392 172.756 -1.364 RESID 128 (T): CA 59.083 59.083 60.883 -1.800 RESID 128 (T): H 8.050 8.050 8.159 -0.109 RESID 129 (A): N 126.543 126.543 125.009 1.534 RESID 129 (A): HA 4.236 4.236 5.120 -0.884 RESID 129 (A): C 174.650 174.650 175.407 -0.757 RESID 129 (A): CA 49.794 49.794 51.311 -1.517 RESID 129 (A): CB 16.538 16.538 20.753 -4.215 RESID 129 (A): H 8.160 8.160 8.745 -0.585 RESID 130 (I): N 120.371 120.371 118.138 2.233 RESID 130 (I): HA 4.099 4.099 4.389 -0.290 RESID 130 (I): C 173.651 173.651 174.072 -0.421 RESID 130 (I): CA 58.513 58.513 60.767 -2.254 RESID 130 (I): CB 36.091 36.091 39.956 -3.865 RESID 130 (I): H 8.043 8.043 8.250 -0.207 N HA C CA CB H RESID 5 (V): 1.586 -0.475 -0.839 -1.646 -3.405 0.223 RESID 6 (L): -0.882 -0.666 -1.303 -2.167 -4.905 0.039 RESID 7 (A): 1.768 -1.024 -0.992 -1.414 -4.434 -0.645 RESID 8 (S): 2.350 -0.622 -1.824 -1.708 -3.450 -0.320 RESID 9 (Q): 2.101 -0.672 -0.970 -1.347 -3.891 -0.724 RESID 10 (A): -0.301 -0.831 -0.216 -1.374 -4.659 -0.552 RESID 11 (L): 0.234 -0.778 -0.913 -1.973 -5.233 -0.751 RESID 12 (S): 1.020 ----- -0.768 -2.181 -9.314 -0.295 RESID 13 (Q): 2.571 -0.694 ----- -0.453 ----- -0.489 RESID 14 (G): -0.860 ----- ----- -1.675 ----- -0.267 RESID 15 (S): -1.228 -0.726 ----- -1.487 -6.879 -0.576 RESID 16 (E): -1.736 -0.145 ----- -3.990 7.540 -0.083 RESID 17 (P): ----- ----- ----- 2.851 ----- ----- RESID 22 (A): -0.004 -0.440 ----- -1.999 -4.899 -0.164 RESID 23 (N): -1.413 -0.231 -2.582 -2.964 -4.340 -0.451 RESID 24 (D): -8.152 -0.117 ----- -4.961 -0.380 -0.559 RESID 25 (T): -6.035 0.232 ----- -2.052 -2.297 -0.023 RESID 26 (I): 0.379 0.398 -3.554 -3.079 -0.067 0.141 RESID 27 (I): 2.879 0.054 -2.406 -2.446 -4.211 1.085 RESID 28 (L): -1.292 0.096 -3.836 -2.990 -3.434 0.082 RESID 29 (R): 0.164 0.164 -3.656 -3.079 -2.154 0.352 RESID 30 (N): -0.091 -0.057 -2.720 -3.170 -2.542 -0.431 RESID 31 (L): -4.867 -0.395 -0.075 -2.783 -2.898 0.082 RESID 32 (N): 7.444 -0.476 ----- -2.037 -2.673 1.844 RESID 33 (P): ----- -0.099 ----- -3.695 -1.425 ----- RESID 34 (H): -3.804 -0.259 ----- -2.506 -4.016 0.016 RESID 35 (S): 2.214 0.357 ----- ----- -3.853 0.606 RESID 36 (T): 2.422 -0.045 ----- -3.698 -0.207 0.202 RESID 37 (M): 0.175 -0.227 ----- -2.038 -3.786 0.309 RESID 38 (D): -3.283 -0.045 ----- -3.055 -2.252 -0.577 RESID 39 (S): 3.766 0.071 -1.957 -2.682 -1.424 -0.121 RESID 40 (I): 2.656 -0.254 -2.983 -1.848 -2.341 0.414 RESID 41 (L): -2.222 -0.059 -1.172 -2.395 -2.943 0.730 RESID 42 (G): -0.480 ----- -2.349 -2.349 ----- -0.178 RESID 43 (A): -1.581 0.005 -2.709 -3.439 -1.578 -0.091 RESID 44 (L): -4.541 -0.071 -4.816 -1.967 -0.262 -0.420 RESID 45 (A): -1.372 0.261 ----- -3.365 -2.281 -0.216 RESID 46 (P): ----- -0.223 ----- -2.039 -3.236 ----- RESID 47 (Y): -4.120 -0.238 ----- -1.763 -1.196 0.236 RESID 48 (A): -0.262 -0.312 -3.408 -2.186 -1.731 0.844 RESID 49 (V): 1.052 -0.511 -2.319 -2.195 -3.383 -0.138 RESID 50 (L): 4.137 -0.252 -2.746 -2.991 -1.585 0.158 RESID 51 (S): 0.779 -0.027 -1.293 -4.095 -2.047 0.230 RESID 52 (S): 2.868 -0.154 -2.430 -1.209 -2.834 0.450 RESID 53 (S): -1.931 -0.020 ----- -2.800 -3.188 0.053 RESID 54 (N): -2.842 0.324 -5.048 -3.431 -0.173 0.147 RESID 55 (V): -2.544 0.619 -4.078 -5.232 0.516 -0.165 RESID 56 (R): -2.706 -0.071 -1.731 -2.878 -4.714 0.604 RESID 57 (V): 2.553 -0.266 -2.454 -2.144 -3.262 0.362 RESID 58 (I): -1.388 0.004 -3.358 -3.691 -4.508 -0.740 RESID 59 (K): 2.000 0.133 -2.552 -3.197 -1.345 0.548 RESID 60 (D): 3.816 -0.297 -2.584 -2.415 -3.133 0.195 RESID 61 (K): 4.686 -0.327 -3.081 -2.172 -3.033 0.331 RESID 62 (Q): -0.854 0.059 -1.981 -2.184 -2.948 -0.203 RESID 63 (T): -1.834 -0.248 ----- -0.927 -2.834 0.182 RESID 64 (Q): -4.347 -0.737 -2.652 -0.346 -4.584 -0.225 RESID 65 (L): -1.110 -0.142 -1.041 -2.488 -5.925 -0.272 RESID 66 (N): 0.147 0.232 -3.631 -2.764 -2.413 0.496 RESID 67 (R): -2.431 -0.306 ----- -1.676 -2.602 0.524 RESID 68 (G): 1.111 ----- ----- -2.776 ----- 0.779 RESID 69 (F): -1.709 0.245 -2.682 -3.013 -2.170 -0.587 RESID 70 (A): -0.235 0.491 -2.874 -4.534 -0.439 0.672 RESID 71 (F): -0.055 0.054 -1.907 -3.694 -4.616 -0.040 RESID 72 (I): 2.097 0.223 ----- -3.535 -4.735 0.341 RESID 73 (Q): 1.103 0.742 ----- -3.492 -1.643 0.770 RESID 74 (L): 2.449 0.102 ----- -2.319 -1.514 0.633 RESID 75 (S): ----- -0.267 ----- -2.222 -3.197 ----- RESID 76 (T): -0.633 -0.159 -1.758 -1.438 -2.530 -0.081 RESID 77 (I): 0.227 0.074 -1.580 -3.298 -2.338 -0.355 RESID 78 (E): 2.025 -0.028 -1.528 -2.603 -1.908 -0.499 RESID 79 (A): 0.066 -0.071 -3.102 -2.338 -2.954 1.052 RESID 80 (A): 0.574 -0.283 0.325 -1.215 -2.901 -0.275 RESID 81 (Q): 0.285 -0.374 ----- -0.528 -4.082 0.127 RESID 82 (L): -3.635 0.086 -2.889 -2.693 -3.594 0.064 RESID 83 (L): 0.262 -0.161 -3.064 -2.560 -2.732 0.651 RESID 84 (Q): -1.402 -0.171 -2.142 -2.385 -2.351 -0.633 RESID 85 (I): -1.037 -0.024 ----- -2.702 -1.966 0.213 RESID 86 (L): -0.839 -0.282 -1.701 -2.540 -1.667 0.430 RESID 87 (Q): -1.564 -0.102 -2.852 -2.221 -2.776 0.546 RESID 88 (A): 0.187 -0.175 -2.329 -3.299 -3.679 -0.588 RESID 89 (L): 0.576 -0.693 0.327 -1.255 -4.825 -0.679 RESID 90 (H): 4.284 -0.573 ----- -3.028 -2.765 0.383 RESID 91 (P): ----- -0.476 ----- -0.986 -2.489 ----- RESID 92 (P): ----- 0.420 ----- -3.981 -1.795 ----- RESID 93 (L): -0.745 -0.552 ----- -0.256 -0.051 0.441 RESID 94 (T): ----- 0.824 ----- -5.474 1.963 ----- RESID 95 (I): -4.416 0.281 ----- -4.375 -1.410 0.388 RESID 96 (D): 3.412 0.057 ----- -1.925 -2.991 0.812 RESID 97 (G): -0.529 ----- -3.441 -2.914 ----- 0.585 RESID 98 (K): -1.876 0.122 -3.891 -4.548 0.274 -0.712 RESID 99 (T): 5.302 -0.001 -1.977 -0.898 -3.866 0.666 RESID 100 (I): 10.502 -0.005 -2.168 -4.292 -4.030 0.018 RESID 101 (N): -1.381 0.204 -3.690 -2.973 -1.305 -0.287 RESID 102 (V): 3.922 0.604 1.440 -2.665 -3.050 0.141 RESID 103 (E): -1.518 -0.135 ----- -3.108 -2.860 0.275 RESID 104 (F): -0.235 0.116 -1.701 -0.460 -2.715 0.070 RESID 105 (A): -5.731 -0.402 -3.040 -2.039 -0.088 -0.277 RESID 106 (K): 1.542 -0.361 -1.322 -2.677 -2.833 1.015 RESID 107 (G): 4.688 ----- -2.717 -2.344 ----- 0.607 RESID 108 (S): -2.767 -0.270 -2.160 -3.182 ----- -0.201 RESID 109 (K): 3.092 -0.064 -2.407 -2.389 -3.296 0.062 RESID 110 (R): 15.602 0.036 -1.733 -2.512 0.223 ----- RESID 111 (D): 3.016 -0.365 -0.950 -1.026 -2.904 0.162 RESID 112 (M): ----- -0.222 ----- -2.800 -2.761 ----- RESID 113 (A): -1.973 -0.456 -0.726 -1.817 -4.321 -0.174 RESID 114 (S): -1.033 -0.649 ----- -2.378 -3.799 -0.890 RESID 119 (R): -2.521 -0.321 -0.647 -2.166 -1.381 -0.280 RESID 120 (I): -1.322 -0.433 -1.843 -1.793 -4.161 -0.021 RESID 121 (S): 0.358 -0.858 -2.152 -2.563 -2.701 -0.533 RESID 123 (A): -2.816 -0.996 ----- 5.113 ----- -0.592 RESID 124 (S): 8.113 -0.444 ----- -2.088 -3.318 0.251 RESID 125 (V): -0.996 -0.265 -1.280 -3.289 -2.775 -0.373 RESID 126 (A): -2.857 -0.425 -1.226 -2.134 -3.539 -0.146 RESID 127 (S): -0.789 -0.241 -2.106 -2.709 -4.755 -0.516 RESID 128 (T): 1.372 ----- -1.364 -1.800 ----- -0.109 RESID 129 (A): 1.534 -0.884 -0.757 -1.517 -4.215 -0.585 RESID 130 (I): 2.233 -0.290 -0.421 -2.254 -3.865 -0.207 DATA CS_STAT_INFO N RMS: 3.234 ppm Count: 110 Average Difference: -0.209 +/- 3.243 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 109 Average Difference: 0.168 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 2.400 ppm Count: 78 Average Difference: 2.095 +/- 1.179 ppm DATA CS_STAT_INFO CA RMS: 2.724 ppm Count: 117 Average Difference: 2.391 +/- 1.310 ppm DATA CS_STAT_INFO CB RMS: 3.314 ppm Count: 107 Average Difference: 2.722 +/- 1.900 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 109 Average Difference: -0.040 +/- 0.491 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.117 110.117 109.834 0.283 RESID 4 (G): C 171.413 171.413 173.592 -2.179 RESID 4 (G): CA 42.667 42.667 44.865 -2.198 RESID 4 (G): H 8.391 8.391 8.512 -0.121 RESID 5 (V): N 119.501 119.501 126.127 -6.626 RESID 5 (V): HA 4.018 4.018 4.275 -0.257 RESID 5 (V): C 173.738 173.738 174.495 -0.757 RESID 5 (V): CA 59.923 59.923 62.191 -2.268 RESID 5 (V): CB 30.111 30.111 31.622 -1.511 RESID 5 (V): H 7.951 7.951 8.246 -0.295 RESID 6 (L): N 125.484 125.484 121.875 3.609 RESID 6 (L): HA 4.280 4.280 4.908 -0.628 RESID 6 (L): C 174.708 174.708 175.315 -0.607 RESID 6 (L): CA 52.535 52.535 55.147 -2.612 RESID 6 (L): CB 39.586 39.586 43.782 -4.196 RESID 6 (L): H 8.248 8.248 7.940 0.308 RESID 7 (A): N 124.939 124.939 124.149 0.790 RESID 7 (A): HA 4.234 4.234 4.670 -0.436 RESID 7 (A): C 174.865 174.865 176.468 -1.603 RESID 7 (A): CA 50.136 50.136 51.561 -1.425 RESID 7 (A): CB 16.500 16.500 20.145 -3.645 RESID 7 (A): H 8.241 8.241 8.312 -0.071 RESID 8 (S): N 117.901 117.901 113.636 4.265 RESID 8 (S): HA 4.377 4.377 4.726 -0.349 RESID 8 (S): C 172.221 172.221 172.927 -0.706 RESID 8 (S): CA 56.008 56.008 57.781 -1.773 RESID 8 (S): CB 61.008 61.008 64.388 -3.380 RESID 8 (S): H 8.347 8.347 8.014 0.333 RESID 9 (Q): N 122.019 122.019 123.027 -1.008 RESID 9 (Q): HA 4.302 4.302 4.611 -0.309 RESID 9 (Q): C 173.160 173.160 173.975 -0.815 RESID 9 (Q): CA 53.470 53.470 54.932 -1.462 RESID 9 (Q): CB 26.663 26.663 30.385 -3.722 RESID 9 (Q): H 8.240 8.240 8.521 -0.281 RESID 10 (A): N 124.490 124.490 125.962 -1.472 RESID 10 (A): HA 4.238 4.238 4.357 -0.119 RESID 10 (A): C 175.142 175.142 176.943 -1.801 RESID 10 (A): CA 50.121 50.121 52.461 -2.340 RESID 10 (A): CB 16.322 16.322 19.198 -2.876 RESID 10 (A): H 8.132 8.132 8.389 -0.257 RESID 11 (L): N 120.785 120.785 119.106 1.679 RESID 11 (L): HA 4.278 4.278 4.698 -0.420 RESID 11 (L): C 174.929 174.929 176.890 -1.961 RESID 11 (L): CA 52.612 52.612 54.765 -2.153 RESID 11 (L): CB 39.647 39.647 42.737 -3.090 RESID 11 (L): H 8.088 8.088 7.957 0.131 RESID 12 (S): N 116.121 116.121 119.957 -3.836 RESID 12 (S): C 171.977 171.977 174.851 -2.874 RESID 12 (S): CA 55.621 55.621 59.250 -3.629 RESID 12 (S): CB 56.041 56.041 63.430 -7.389 RESID 12 (S): H 8.170 8.170 9.031 -0.861 RESID 13 (Q): N 122.139 122.139 121.282 0.857 RESID 13 (Q): HA 4.312 4.312 4.633 -0.321 RESID 13 (Q): CA 54.059 54.059 54.915 -0.856 RESID 13 (Q): H 8.368 8.368 7.808 0.560 RESID 14 (G): N 109.259 109.259 109.772 -0.513 RESID 14 (G): CA 42.970 42.970 44.941 -1.971 RESID 14 (G): H 8.378 8.378 8.606 -0.228 RESID 15 (S): N 115.486 115.486 116.112 -0.626 RESID 15 (S): HA 4.378 4.378 4.785 -0.407 RESID 15 (S): CA 55.853 55.853 57.468 -1.615 RESID 15 (S): CB 59.406 59.406 65.527 -6.121 RESID 15 (S): H 8.085 8.085 8.012 0.073 RESID 16 (E): N 120.501 120.501 120.891 -0.390 RESID 16 (E): HA 4.664 4.664 4.728 -0.064 RESID 16 (E): CA 50.628 50.628 53.490 -2.862 RESID 16 (E): CB 36.442 36.442 29.868 6.574 RESID 16 (E): H 8.376 8.376 8.380 -0.004 RESID 17 (P): CA 65.700 65.700 62.929 2.771 RESID 22 (A): N 124.130 124.130 121.479 2.651 RESID 22 (A): HA 4.178 4.178 4.590 -0.412 RESID 22 (A): CA 49.746 49.746 51.776 -2.030 RESID 22 (A): CB 16.789 16.789 19.605 -2.816 RESID 22 (A): H 8.096 8.096 7.731 0.365 RESID 23 (N): N 117.516 117.516 120.000 -2.484 RESID 23 (N): HA 4.672 4.672 4.803 -0.131 RESID 23 (N): C 171.179 171.179 172.904 -1.725 RESID 23 (N): CA 50.084 50.084 53.140 -3.056 RESID 23 (N): CB 36.737 36.737 40.420 -3.683 RESID 23 (N): H 8.037 8.037 8.157 -0.120 RESID 24 (D): N 118.387 118.387 121.878 -3.491 RESID 24 (D): HA 4.676 4.676 4.895 -0.219 RESID 24 (D): CA 50.660 50.660 54.434 -3.774 RESID 24 (D): CB 40.670 40.670 43.142 -2.472 RESID 24 (D): H 8.198 8.198 8.441 -0.243 RESID 25 (T): N 114.224 114.224 115.878 -1.654 RESID 25 (T): HA 5.275 5.275 4.815 0.460 RESID 25 (T): CA 59.162 59.162 62.250 -3.088 RESID 25 (T): CB 68.849 68.849 71.984 -3.135 RESID 25 (T): H 8.090 8.090 8.128 -0.038 RESID 26 (I): N 126.637 126.637 124.813 1.824 RESID 26 (I): HA 4.650 4.650 4.499 0.151 RESID 26 (I): C 171.500 171.500 173.944 -2.444 RESID 26 (I): CA 56.930 56.930 59.536 -2.606 RESID 26 (I): CB 38.159 38.159 39.316 -1.157 RESID 26 (I): H 9.314 9.314 8.889 0.425 RESID 27 (I): N 126.764 126.764 122.960 3.804 RESID 27 (I): HA 4.955 4.955 4.797 0.158 RESID 27 (I): C 171.462 171.462 174.448 -2.986 RESID 27 (I): CA 56.909 56.909 59.305 -2.396 RESID 27 (I): CB 38.397 38.397 42.110 -3.713 RESID 27 (I): H 9.280 9.280 8.296 0.984 RESID 28 (L): N 125.666 125.666 125.891 -0.225 RESID 28 (L): HA 4.858 4.858 4.744 0.114 RESID 28 (L): C 172.714 172.714 176.027 -3.313 RESID 28 (L): CA 50.153 50.153 53.371 -3.218 RESID 28 (L): CB 39.943 39.943 43.783 -3.840 RESID 28 (L): H 8.791 8.791 8.813 -0.022 RESID 29 (R): N 119.656 119.656 118.945 0.711 RESID 29 (R): HA 5.023 5.023 4.906 0.117 RESID 29 (R): C 172.927 172.927 175.973 -3.046 RESID 29 (R): CA 51.933 51.933 54.743 -2.810 RESID 29 (R): CB 31.298 31.298 34.189 -2.891 RESID 29 (R): H 8.742 8.742 8.586 0.156 RESID 30 (N): N 115.104 115.104 117.750 -2.646 RESID 30 (N): HA 4.319 4.319 4.367 -0.048 RESID 30 (N): C 172.025 172.025 173.351 -1.326 RESID 30 (N): CA 51.550 51.550 53.789 -2.239 RESID 30 (N): CB 35.656 35.656 37.843 -2.188 RESID 30 (N): H 8.292 8.292 8.766 -0.474 RESID 31 (L): N 113.394 113.394 119.820 -6.426 RESID 31 (L): HA 3.915 3.915 4.584 -0.669 RESID 31 (L): C 175.815 175.815 176.039 -0.224 RESID 31 (L): CA 52.148 52.148 53.566 -1.418 RESID 31 (L): CB 39.876 39.876 45.097 -5.221 RESID 31 (L): H 7.602 7.602 7.428 0.174 RESID 32 (N): N 123.357 123.357 124.268 -0.911 RESID 32 (N): HA 4.476 4.476 4.873 -0.397 RESID 32 (N): CA 48.784 48.784 52.026 -3.242 RESID 32 (N): CB 36.284 36.284 38.868 -2.584 RESID 32 (N): H 9.816 9.816 8.177 1.639 RESID 33 (P): HA 4.339 4.339 4.341 -0.002 RESID 33 (P): CA 61.514 61.514 65.362 -3.848 RESID 33 (P): CB 30.320 30.320 32.042 -1.722 RESID 34 (H): N 111.187 111.187 114.239 -3.052 RESID 34 (H): HA 4.402 4.402 4.674 -0.272 RESID 34 (H): CA 53.125 53.125 55.294 -2.169 RESID 34 (H): CB 25.760 25.760 30.108 -4.348 RESID 34 (H): H 8.856 8.856 8.629 0.227 RESID 35 (S): N 118.219 118.219 116.588 1.631 RESID 35 (S): HA 4.718 4.718 4.318 0.400 RESID 35 (S): CB 60.222 60.222 63.813 -3.591 RESID 35 (S): H 8.262 8.262 7.884 0.378 RESID 36 (T): N 114.157 114.157 112.967 1.190 RESID 36 (T): HA 4.545 4.545 4.777 -0.232 RESID 36 (T): CA 56.508 56.508 59.614 -3.106 RESID 36 (T): CB 70.051 70.051 71.237 -1.186 RESID 36 (T): H 8.451 8.451 8.426 0.025 RESID 37 (M): N 119.815 119.815 119.222 0.593 RESID 37 (M): HA 3.943 3.943 4.349 -0.406 RESID 37 (M): CA 56.204 56.204 58.344 -2.140 RESID 37 (M): CB 28.959 28.959 32.218 -3.259 RESID 37 (M): H 8.928 8.928 8.546 0.382 RESID 38 (D): N 115.357 115.357 119.981 -4.624 RESID 38 (D): HA 4.301 4.301 4.371 -0.070 RESID 38 (D): CA 54.750 54.750 57.831 -3.081 RESID 38 (D): CB 37.934 37.934 40.552 -2.618 RESID 38 (D): H 8.096 8.096 8.705 -0.609 RESID 39 (S): N 118.933 118.933 115.403 3.530 RESID 39 (S): HA 4.253 4.253 4.133 0.120 RESID 39 (S): C 174.818 174.818 176.536 -1.718 RESID 39 (S): CA 58.767 58.767 61.554 -2.787 RESID 39 (S): CB 61.631 61.631 63.104 -1.473 RESID 39 (S): H 8.088 8.088 7.822 0.266 RESID 40 (I): N 124.376 124.376 120.773 3.603 RESID 40 (I): HA 3.538 3.538 3.892 -0.354 RESID 40 (I): C 174.358 174.358 176.883 -2.525 RESID 40 (I): CA 62.936 62.936 64.121 -1.185 RESID 40 (I): CB 35.725 35.725 38.201 -2.476 RESID 40 (I): H 8.009 8.009 7.818 0.191 RESID 41 (L): N 117.914 117.914 121.162 -3.248 RESID 41 (L): HA 3.818 3.818 3.829 -0.011 RESID 41 (L): C 178.292 178.292 179.445 -1.153 RESID 41 (L): CA 55.496 55.496 58.254 -2.758 RESID 41 (L): CB 38.574 38.574 41.394 -2.820 RESID 41 (L): H 8.574 8.574 7.578 0.996 RESID 42 (G): N 105.053 105.053 104.523 0.530 RESID 42 (G): C 173.318 173.318 175.038 -1.720 RESID 42 (G): CA 44.283 44.283 46.532 -2.249 RESID 42 (G): H 8.207 8.207 8.422 -0.215 RESID 43 (A): N 122.411 122.411 123.492 -1.081 RESID 43 (A): HA 4.245 4.245 4.302 -0.057 RESID 43 (A): C 176.200 176.200 178.504 -2.304 RESID 43 (A): CA 51.148 51.148 53.852 -2.704 RESID 43 (A): CB 17.381 17.381 19.602 -2.221 RESID 43 (A): H 7.571 7.571 7.384 0.187 RESID 44 (L): N 113.121 113.121 116.722 -3.601 RESID 44 (L): HA 4.514 4.514 4.770 -0.256 RESID 44 (L): C 174.187 174.187 177.768 -3.581 RESID 44 (L): CA 52.247 52.247 54.324 -2.077 RESID 44 (L): CB 40.210 40.210 42.563 -2.353 RESID 44 (L): H 7.533 7.533 8.009 -0.476 RESID 45 (A): N 123.574 123.574 123.704 -0.130 RESID 45 (A): HA 4.313 4.313 4.091 0.222 RESID 45 (A): CA 53.187 53.187 56.246 -3.059 RESID 45 (A): CB 14.134 14.134 16.425 -2.291 RESID 45 (A): H 7.398 7.398 7.786 -0.388 RESID 46 (P): HA 4.043 4.043 4.150 -0.107 RESID 46 (P): CA 61.784 61.784 64.883 -3.099 RESID 46 (P): CB 27.999 27.999 31.076 -3.077 RESID 47 (Y): N 114.404 114.404 116.461 -2.057 RESID 47 (Y): HA 4.527 4.527 4.544 -0.017 RESID 47 (Y): CA 54.406 54.406 56.824 -2.418 RESID 47 (Y): CB 37.537 37.537 37.808 -0.271 RESID 47 (Y): H 7.897 7.897 6.954 0.943 RESID 48 (A): N 119.845 119.845 118.763 1.082 RESID 48 (A): HA 4.360 4.360 4.625 -0.265 RESID 48 (A): C 171.938 171.938 175.534 -3.596 RESID 48 (A): CA 49.129 49.129 51.934 -2.805 RESID 48 (A): CB 19.614 19.614 21.337 -1.723 RESID 48 (A): H 8.083 8.083 7.181 0.902 RESID 49 (V): N 122.528 122.528 125.340 -2.812 RESID 49 (V): HA 3.904 3.904 4.089 -0.185 RESID 49 (V): C 172.490 172.490 175.540 -3.050 RESID 49 (V): CA 60.373 60.373 63.255 -2.882 RESID 49 (V): CB 28.257 28.257 30.728 -2.471 RESID 49 (V): H 8.414 8.414 8.604 -0.190 RESID 50 (L): N 127.924 127.924 125.716 2.208 RESID 50 (L): HA 4.650 4.650 4.856 -0.206 RESID 50 (L): C 172.488 172.488 175.162 -2.674 RESID 50 (L): CA 50.523 50.523 53.346 -2.823 RESID 50 (L): CB 42.647 42.647 43.916 -1.269 RESID 50 (L): H 7.904 7.904 8.085 -0.181 RESID 51 (S): N 114.999 114.999 113.497 1.502 RESID 51 (S): HA 4.783 4.783 4.814 -0.031 RESID 51 (S): C 172.827 172.827 174.934 -2.107 RESID 51 (S): CA 53.708 53.708 57.039 -3.331 RESID 51 (S): CB 63.424 63.424 65.479 -2.055 RESID 51 (S): H 8.623 8.623 8.557 0.066 RESID 52 (S): N 118.355 118.355 114.764 3.591 RESID 52 (S): HA 4.301 4.301 4.244 0.057 RESID 52 (S): C 173.242 173.242 175.550 -2.308 RESID 52 (S): CA 58.709 58.709 60.420 -1.711 RESID 52 (S): CB 59.826 59.826 62.535 -2.709 RESID 52 (S): H 9.117 9.117 8.633 0.484 RESID 53 (S): N 114.926 114.926 117.644 -2.718 RESID 53 (S): HA 4.292 4.292 4.270 0.022 RESID 53 (S): CA 57.882 57.882 60.499 -2.617 RESID 53 (S): CB 60.220 60.220 63.326 -3.106 RESID 53 (S): H 8.014 8.014 7.799 0.215 RESID 54 (N): N 116.432 116.432 118.606 -2.174 RESID 54 (N): HA 4.914 4.914 4.687 0.227 RESID 54 (N): C 170.744 170.744 175.005 -4.261 RESID 54 (N): CA 52.054 52.054 55.073 -3.019 RESID 54 (N): CB 38.952 38.952 39.199 -0.247 RESID 54 (N): H 7.996 7.996 7.769 0.227 RESID 55 (V): N 118.877 118.877 119.691 -0.814 RESID 55 (V): HA 4.891 4.891 4.654 0.237 RESID 55 (V): C 171.238 171.238 175.041 -3.803 RESID 55 (V): CA 58.709 58.709 61.470 -2.761 RESID 55 (V): CB 31.652 31.652 32.658 -1.006 RESID 55 (V): H 7.421 7.421 7.236 0.185 RESID 56 (R): N 125.757 125.757 129.043 -3.286 RESID 56 (R): HA 4.708 4.708 4.641 0.067 RESID 56 (R): C 172.321 172.321 174.665 -2.344 RESID 56 (R): CA 51.878 51.878 54.108 -2.230 RESID 56 (R): CB 30.211 30.211 32.663 -2.452 RESID 56 (R): H 9.011 9.011 9.026 -0.015 RESID 57 (V): N 125.646 125.646 127.831 -2.185 RESID 57 (V): HA 3.878 3.878 3.874 0.004 RESID 57 (V): C 172.129 172.129 175.309 -3.180 RESID 57 (V): CA 59.043 59.043 62.410 -3.367 RESID 57 (V): CB 30.019 30.019 30.986 -0.967 RESID 57 (V): H 8.794 8.794 8.531 0.263 RESID 58 (I): N 127.547 127.547 128.728 -1.181 RESID 58 (I): HA 4.049 4.049 4.045 0.004 RESID 58 (I): C 172.672 172.672 175.500 -2.828 RESID 58 (I): CA 57.246 57.246 60.588 -3.342 RESID 58 (I): CB 32.839 32.839 37.584 -4.745 RESID 58 (I): H 7.259 7.259 7.638 -0.379 RESID 59 (K): N 127.231 127.231 123.372 3.859 RESID 59 (K): HA 4.532 4.532 4.889 -0.357 RESID 59 (K): C 173.119 173.119 175.723 -2.604 RESID 59 (K): CA 52.444 52.444 54.559 -2.115 RESID 59 (K): CB 32.374 32.374 35.372 -2.998 RESID 59 (K): H 8.571 8.571 8.141 0.430 RESID 60 (D): N 123.232 123.232 120.464 2.768 RESID 60 (D): HA 4.496 4.496 4.699 -0.203 RESID 60 (D): C 174.118 174.118 176.713 -2.595 RESID 60 (D): CA 50.786 50.786 53.158 -2.372 RESID 60 (D): CB 40.058 40.058 42.874 -2.817 RESID 60 (D): H 8.527 8.527 8.326 0.201 RESID 61 (K): N 125.977 125.977 122.613 3.364 RESID 61 (K): HA 3.918 3.918 4.217 -0.299 RESID 61 (K): C 174.696 174.696 177.468 -2.772 RESID 61 (K): CA 56.017 56.017 58.157 -2.140 RESID 61 (K): CB 29.813 29.813 32.638 -2.825 RESID 61 (K): H 8.770 8.770 8.590 0.180 RESID 62 (Q): N 116.732 116.732 117.944 -1.212 RESID 62 (Q): HA 4.252 4.252 4.174 0.078 RESID 62 (Q): C 174.793 174.793 176.942 -2.149 RESID 62 (Q): CA 55.001 55.001 57.481 -2.480 RESID 62 (Q): CB 26.516 26.516 29.352 -2.836 RESID 62 (Q): H 8.538 8.538 8.533 0.005 RESID 63 (T): N 108.519 108.519 109.764 -1.245 RESID 63 (T): HA 4.265 4.265 4.585 -0.320 RESID 63 (T): CA 59.302 59.302 59.864 -0.562 RESID 63 (T): CB 67.891 67.891 70.566 -2.675 RESID 63 (T): H 7.882 7.882 8.032 -0.150 RESID 64 (Q): N 113.890 113.890 118.476 -4.586 RESID 64 (Q): HA 3.829 3.829 4.596 -0.767 RESID 64 (Q): C 172.129 172.129 174.840 -2.711 RESID 64 (Q): CA 54.560 54.560 54.788 -0.228 RESID 64 (Q): CB 23.812 23.812 28.809 -4.997 RESID 64 (Q): H 8.188 8.188 8.429 -0.241 RESID 65 (L): N 119.516 119.516 120.462 -0.946 RESID 65 (L): HA 4.463 4.463 4.507 -0.044 RESID 65 (L): C 174.174 174.174 175.350 -1.176 RESID 65 (L): CA 51.024 51.024 53.403 -2.379 RESID 65 (L): CB 39.608 39.608 44.628 -5.020 RESID 65 (L): H 7.682 7.682 7.452 0.230 RESID 66 (N): N 117.776 117.776 117.799 -0.023 RESID 66 (N): HA 4.958 4.958 4.846 0.112 RESID 66 (N): C 171.913 171.913 176.638 -4.725 RESID 66 (N): CA 50.440 50.440 53.100 -2.660 RESID 66 (N): CB 36.771 36.771 39.809 -3.038 RESID 66 (N): H 8.771 8.771 8.097 0.674 RESID 67 (R): N 117.508 117.508 124.198 -6.690 RESID 67 (R): HA 4.193 4.193 4.259 -0.066 RESID 67 (R): CA 53.615 53.615 56.822 -3.207 RESID 67 (R): CB 28.137 28.137 30.846 -2.709 RESID 67 (R): H 8.313 8.313 8.102 0.211 RESID 68 (G): N 107.904 107.904 106.959 0.945 RESID 68 (G): CA 42.842 42.842 45.054 -2.212 RESID 68 (G): H 9.437 9.437 8.703 0.734 RESID 69 (F): N 113.804 113.804 116.562 -2.758 RESID 69 (F): HA 5.754 5.754 5.289 0.465 RESID 69 (F): C 170.151 170.151 172.554 -2.403 RESID 69 (F): CA 51.625 51.625 55.187 -3.562 RESID 69 (F): CB 39.587 39.587 41.664 -2.077 RESID 69 (F): H 6.750 6.750 7.320 -0.570 RESID 70 (A): N 118.965 118.965 120.223 -1.258 RESID 70 (A): HA 4.807 4.807 4.472 0.335 RESID 70 (A): C 171.693 171.693 174.952 -3.259 RESID 70 (A): CA 47.155 47.155 50.099 -2.944 RESID 70 (A): CB 21.153 21.153 22.269 -1.116 RESID 70 (A): H 8.526 8.526 7.934 0.592 RESID 71 (F): N 117.469 117.469 117.585 -0.116 RESID 71 (F): HA 5.537 5.537 5.384 0.153 RESID 71 (F): C 172.630 172.630 174.408 -1.778 RESID 71 (F): CA 52.609 52.609 56.484 -3.875 RESID 71 (F): CB 39.675 39.675 44.252 -4.577 RESID 71 (F): H 8.824 8.824 8.197 0.627 RESID 72 (I): N 122.867 122.867 120.311 2.556 RESID 72 (I): HA 5.022 5.022 4.911 0.111 RESID 72 (I): CA 56.881 56.881 60.144 -3.263 RESID 72 (I): CB 37.031 37.031 41.458 -4.427 RESID 72 (I): H 9.555 9.555 9.204 0.351 RESID 73 (Q): N 128.422 128.422 127.513 0.909 RESID 73 (Q): HA 5.170 5.170 4.284 0.886 RESID 73 (Q): CA 52.252 52.252 56.909 -4.657 RESID 73 (Q): CB 28.291 28.291 28.865 -0.574 RESID 73 (Q): H 8.964 8.964 8.208 0.756 RESID 74 (L): N 126.707 126.707 124.656 2.051 RESID 74 (L): HA 4.789 4.789 4.826 -0.037 RESID 74 (L): CA 50.617 50.617 53.397 -2.780 RESID 74 (L): CB 44.885 44.885 45.392 -0.507 RESID 74 (L): H 8.420 8.420 8.183 0.237 RESID 75 (S): HA 4.284 4.284 5.020 -0.736 RESID 75 (S): CA 55.390 55.390 56.186 -0.796 RESID 75 (S): CB 61.275 61.275 64.637 -3.362 RESID 76 (T): N 116.193 116.193 116.624 -0.431 RESID 76 (T): HA 3.994 3.994 4.179 -0.185 RESID 76 (T): C 174.630 174.630 176.633 -2.003 RESID 76 (T): CA 64.225 64.225 66.518 -2.293 RESID 76 (T): CB 66.003 66.003 68.767 -2.764 RESID 76 (T): H 8.614 8.614 8.552 0.062 RESID 77 (I): N 120.400 120.400 120.182 0.218 RESID 77 (I): HA 3.911 3.911 3.929 -0.018 RESID 77 (I): C 175.577 175.577 177.807 -2.230 RESID 77 (I): CA 61.264 61.264 64.453 -3.189 RESID 77 (I): CB 35.379 35.379 37.420 -2.041 RESID 77 (I): H 8.044 8.044 8.285 -0.241 RESID 78 (E): N 120.562 120.562 120.537 0.025 RESID 78 (E): HA 4.062 4.062 3.953 0.109 RESID 78 (E): C 176.596 176.596 179.187 -2.591 RESID 78 (E): CA 56.355 56.355 60.026 -3.671 RESID 78 (E): CB 27.668 27.668 28.957 -1.289 RESID 78 (E): H 7.548 7.548 8.674 -1.126 RESID 79 (A): N 122.789 122.789 120.583 2.206 RESID 79 (A): HA 3.923 3.923 4.263 -0.340 RESID 79 (A): C 175.736 175.736 179.661 -3.925 RESID 79 (A): CA 52.649 52.649 54.914 -2.265 RESID 79 (A): CB 15.305 15.305 18.308 -3.003 RESID 79 (A): H 9.279 9.279 8.389 0.890 RESID 80 (A): N 118.643 118.643 121.784 -3.141 RESID 80 (A): HA 4.001 4.001 4.137 -0.136 RESID 80 (A): C 177.943 177.943 179.635 -1.692 RESID 80 (A): CA 52.521 52.521 54.954 -2.433 RESID 80 (A): CB 15.281 15.281 18.516 -3.235 RESID 80 (A): H 7.688 7.688 7.662 0.026 RESID 81 (Q): N 116.877 116.877 118.643 -1.766 RESID 81 (Q): HA 4.015 4.015 4.019 -0.004 RESID 81 (Q): CA 55.760 55.760 58.550 -2.790 RESID 81 (Q): CB 25.786 25.786 28.434 -2.648 RESID 81 (Q): H 7.593 7.593 8.258 -0.665 RESID 82 (L): N 119.946 119.946 120.999 -1.053 RESID 82 (L): HA 4.121 4.121 3.931 0.190 RESID 82 (L): C 175.358 175.358 179.016 -3.658 RESID 82 (L): CA 54.781 54.781 57.536 -2.755 RESID 82 (L): CB 38.240 38.240 41.692 -3.452 RESID 82 (L): H 8.258 8.258 8.479 -0.221 RESID 83 (L): N 119.288 119.288 119.121 0.167 RESID 83 (L): HA 3.585 3.585 3.800 -0.215 RESID 83 (L): C 175.365 175.365 178.570 -3.205 RESID 83 (L): CA 56.142 56.142 57.799 -1.657 RESID 83 (L): CB 38.875 38.875 41.443 -2.568 RESID 83 (L): H 8.407 8.407 7.456 0.951 RESID 84 (Q): N 115.391 115.391 118.276 -2.885 RESID 84 (Q): HA 3.878 3.878 3.944 -0.066 RESID 84 (Q): C 176.472 176.472 179.077 -2.605 RESID 84 (Q): CA 56.142 56.142 58.808 -2.666 RESID 84 (Q): CB 25.733 25.733 28.724 -2.991 RESID 84 (Q): H 7.347 7.347 7.370 -0.023 RESID 85 (I): N 119.593 119.593 121.512 -1.919 RESID 85 (I): HA 3.607 3.607 3.601 0.006 RESID 85 (I): CA 61.779 61.779 64.922 -3.143 RESID 85 (I): CB 35.948 35.948 37.879 -1.931 RESID 85 (I): H 7.650 7.650 7.787 -0.137 RESID 86 (L): N 116.537 116.537 118.198 -1.661 RESID 86 (L): HA 3.757 3.757 3.924 -0.167 RESID 86 (L): C 177.610 177.610 178.902 -1.292 RESID 86 (L): CA 54.521 54.521 57.624 -3.103 RESID 86 (L): CB 39.226 39.226 41.111 -1.885 RESID 86 (L): H 8.410 8.410 8.525 -0.115 RESID 87 (Q): N 115.959 115.959 117.954 -1.995 RESID 87 (Q): HA 4.009 4.009 4.101 -0.092 RESID 87 (Q): C 174.156 174.156 176.673 -2.517 RESID 87 (Q): CA 55.735 55.735 57.924 -2.189 RESID 87 (Q): CB 25.516 25.516 28.721 -3.205 RESID 87 (Q): H 8.406 8.406 7.485 0.921 RESID 88 (A): N 120.044 120.044 120.531 -0.487 RESID 88 (A): HA 4.338 4.338 4.522 -0.184 RESID 88 (A): C 174.373 174.373 176.184 -1.811 RESID 88 (A): CA 48.933 48.933 52.041 -3.108 RESID 88 (A): CB 16.681 16.681 19.933 -3.252 RESID 88 (A): H 7.110 7.110 7.686 -0.576 RESID 89 (L): N 119.696 119.696 116.199 3.497 RESID 89 (L): HA 3.929 3.929 4.967 -1.038 RESID 89 (L): C 175.387 175.387 174.874 0.513 RESID 89 (L): CA 53.364 53.364 54.710 -1.346 RESID 89 (L): CB 39.775 39.775 44.034 -4.259 RESID 89 (L): H 6.693 6.693 7.522 -0.829 RESID 90 (H): N 120.136 120.136 117.686 2.450 RESID 90 (H): HA 4.419 4.419 4.936 -0.517 RESID 90 (H): CA 50.226 50.226 53.893 -3.667 RESID 90 (H): CB 27.853 27.853 31.206 -3.353 RESID 90 (H): H 8.299 8.299 8.548 -0.249 RESID 91 (P): HA 4.367 4.367 4.683 -0.316 RESID 91 (P): CA 60.550 60.550 61.708 -1.158 RESID 91 (P): CB 29.416 29.416 31.585 -2.169 RESID 92 (P): HA 4.815 4.815 4.536 0.279 RESID 92 (P): CA 59.812 59.812 63.432 -3.620 RESID 92 (P): CB 30.119 30.119 31.851 -1.732 RESID 93 (L): N 121.469 121.469 119.322 2.147 RESID 93 (L): HA 3.954 3.954 4.475 -0.521 RESID 93 (L): CA 53.500 53.500 55.389 -1.889 RESID 93 (L): CB 39.889 39.889 42.090 -2.201 RESID 93 (L): H 8.404 8.404 7.604 0.800 RESID 94 (T): HA 5.276 5.276 4.710 0.566 RESID 94 (T): CA 57.077 57.077 61.254 -4.177 RESID 94 (T): CB 69.076 69.076 69.376 -0.300 RESID 95 (I): N 121.239 121.239 126.097 -4.858 RESID 95 (I): HA 4.184 4.184 4.051 0.133 RESID 95 (I): CA 58.054 58.054 62.368 -4.314 RESID 95 (I): CB 37.534 37.534 38.852 -1.317 RESID 95 (I): H 8.317 8.317 8.717 -0.400 RESID 96 (D): N 130.909 130.909 126.054 4.855 RESID 96 (D): HA 4.292 4.292 4.326 -0.034 RESID 96 (D): CA 53.001 53.001 55.135 -2.134 RESID 96 (D): CB 37.114 37.114 38.811 -1.697 RESID 96 (D): H 9.837 9.837 9.109 0.728 RESID 97 (G): N 102.578 102.578 102.235 0.343 RESID 97 (G): C 170.992 170.992 174.713 -3.721 RESID 97 (G): CA 42.754 42.754 45.359 -2.605 RESID 97 (G): H 8.638 8.638 7.791 0.847 RESID 98 (K): N 120.330 120.330 121.315 -0.985 RESID 98 (K): HA 4.629 4.629 4.597 0.032 RESID 98 (K): C 172.675 172.675 175.339 -2.664 RESID 98 (K): CA 50.304 50.304 55.758 -5.454 RESID 98 (K): CB 31.136 31.136 34.305 -3.169 RESID 98 (K): H 7.440 7.440 8.247 -0.807 RESID 99 (T): N 119.612 119.612 110.656 8.956 RESID 99 (T): HA 4.356 4.356 4.605 -0.249 RESID 99 (T): C 171.511 171.511 173.199 -1.688 RESID 99 (T): CA 60.382 60.382 59.398 0.984 RESID 99 (T): CB 65.967 65.967 71.164 -5.197 RESID 99 (T): H 8.626 8.626 8.173 0.453 RESID 100 (I): N 129.389 129.389 122.394 6.995 RESID 100 (I): HA 4.358 4.358 4.279 0.079 RESID 100 (I): C 172.710 172.710 175.998 -3.288 RESID 100 (I): CA 55.202 55.202 60.455 -5.253 RESID 100 (I): CB 34.925 34.925 37.423 -2.498 RESID 100 (I): H 8.463 8.463 8.437 0.026 RESID 101 (N): N 123.767 123.767 123.914 -0.147 RESID 101 (N): HA 4.904 4.904 4.802 0.102 RESID 101 (N): C 170.860 170.860 174.652 -3.792 RESID 101 (N): CA 49.884 49.884 53.180 -3.296 RESID 101 (N): CB 38.364 38.364 39.633 -1.269 RESID 101 (N): H 7.878 7.878 8.118 -0.240 RESID 102 (V): N 122.207 122.207 119.806 2.401 RESID 102 (V): HA 4.933 4.933 4.287 0.646 RESID 102 (V): C 175.222 175.222 174.687 0.535 RESID 102 (V): CA 57.981 57.981 61.568 -3.587 RESID 102 (V): CB 31.183 31.183 32.922 -1.739 RESID 102 (V): H 8.503 8.503 8.291 0.212 RESID 103 (E): N 124.079 124.079 126.664 -2.585 RESID 103 (E): HA 4.557 4.557 4.546 0.011 RESID 103 (E): CA 51.772 51.772 55.719 -3.947 RESID 103 (E): CB 31.226 31.226 32.916 -1.690 RESID 103 (E): H 8.627 8.627 8.296 0.331 RESID 104 (F): N 121.287 121.287 118.652 2.635 RESID 104 (F): HA 5.047 5.047 5.102 -0.055 RESID 104 (F): C 173.023 173.023 173.915 -0.892 RESID 104 (F): CA 55.305 55.305 54.260 1.046 RESID 104 (F): CB 38.342 38.342 41.863 -3.521 RESID 104 (F): H 8.778 8.778 8.615 0.163 RESID 105 (A): N 127.703 127.703 121.913 5.790 RESID 105 (A): HA 4.278 4.278 4.458 -0.180 RESID 105 (A): C 172.939 172.939 175.576 -2.637 RESID 105 (A): CA 48.936 48.936 51.376 -2.440 RESID 105 (A): CB 17.822 17.822 19.329 -1.507 RESID 105 (A): H 8.630 8.630 8.554 0.076 RESID 106 (K): N 121.259 121.259 121.575 -0.316 RESID 106 (K): HA 4.211 4.211 3.898 0.313 RESID 106 (K): C 174.939 174.939 176.219 -1.280 RESID 106 (K): CA 52.995 52.995 57.017 -4.022 RESID 106 (K): CB 30.290 30.290 31.047 -0.756 RESID 106 (K): H 8.289 8.289 7.464 0.825 RESID 107 (G): N 111.965 111.965 114.236 -2.271 RESID 107 (G): C 171.215 171.215 172.828 -1.613 RESID 107 (G): CA 42.651 42.651 44.681 -2.030 RESID 107 (G): H 8.921 8.921 7.953 0.968 RESID 108 (S): N 114.479 114.479 116.854 -2.375 RESID 108 (S): HA 4.294 4.294 4.617 -0.323 RESID 108 (S): C 172.040 172.040 174.056 -2.016 RESID 108 (S): CA 55.336 55.336 57.510 -2.174 RESID 108 (S): H 8.197 8.197 8.569 -0.372 RESID 109 (K): N 123.374 123.374 121.642 1.732 RESID 109 (K): HA 4.198 4.198 4.234 -0.036 RESID 109 (K): C 173.967 173.967 176.686 -2.719 RESID 109 (K): CA 53.730 53.730 56.659 -2.929 RESID 109 (K): CB 30.137 30.137 32.948 -2.811 RESID 109 (K): H 8.306 8.306 8.425 -0.119 RESID 110 (R): N 134.189 134.189 120.248 13.941 RESID 110 (R): HA 4.542 4.542 4.532 0.010 RESID 110 (R): C 173.119 173.119 174.449 -1.330 RESID 110 (R): CA 52.474 52.474 55.877 -3.403 RESID 110 (R): CB 32.296 32.296 31.777 0.519 RESID 111 (D): N 123.210 123.210 122.235 0.975 RESID 111 (D): HA 4.519 4.519 4.765 -0.246 RESID 111 (D): C 174.187 174.187 174.547 -0.360 RESID 111 (D): CA 52.307 52.307 54.760 -2.453 RESID 111 (D): CB 40.206 40.206 41.197 -0.991 RESID 111 (D): H 8.523 8.523 8.562 -0.039 RESID 112 (M): HA 4.330 4.330 4.638 -0.308 RESID 112 (M): CA 53.074 53.074 55.399 -2.325 RESID 112 (M): CB 30.057 30.057 34.988 -4.931 RESID 113 (A): N 124.061 124.061 122.256 1.805 RESID 113 (A): HA 4.229 4.229 4.795 -0.566 RESID 113 (A): C 175.243 175.243 175.359 -0.116 RESID 113 (A): CA 49.967 49.967 51.412 -1.445 RESID 113 (A): CB 16.436 16.436 21.109 -4.673 RESID 113 (A): H 8.214 8.214 8.002 0.212 RESID 114 (S): N 114.286 114.286 113.604 0.682 RESID 114 (S): HA 4.376 4.376 4.608 -0.232 RESID 114 (S): CA 55.596 55.596 58.080 -2.484 RESID 114 (S): CB 61.009 61.009 64.117 -3.108 RESID 114 (S): H 8.124 8.124 8.278 -0.154 RESID 119 (R): N 122.813 122.813 126.966 -4.153 RESID 119 (R): HA 4.294 4.294 4.436 -0.142 RESID 119 (R): C 173.654 173.654 174.634 -0.980 RESID 119 (R): CA 53.701 53.701 55.751 -2.050 RESID 119 (R): CB 28.140 28.140 30.319 -2.179 RESID 119 (R): H 8.246 8.246 8.253 -0.007 RESID 120 (I): N 121.624 121.624 124.610 -2.986 RESID 120 (I): HA 4.099 4.099 4.385 -0.286 RESID 120 (I): C 173.651 173.651 175.073 -1.422 RESID 120 (I): CA 58.593 58.593 61.579 -2.986 RESID 120 (I): CB 36.091 36.091 38.944 -2.853 RESID 120 (I): H 8.084 8.084 8.378 -0.294 RESID 121 (S): N 119.953 119.953 122.565 -2.612 RESID 121 (S): HA 4.378 4.378 4.883 -0.505 RESID 121 (S): C 170.780 170.780 173.285 -2.505 RESID 121 (S): CA 55.506 55.506 57.503 -1.997 RESID 121 (S): CB 61.571 61.571 65.224 -3.653 RESID 121 (S): H 8.300 8.300 8.598 -0.298 RESID 123 (A): N 119.892 119.892 121.270 -1.378 RESID 123 (A): HA 4.102 4.102 4.636 -0.534 RESID 123 (A): CA 58.473 58.473 52.175 6.298 RESID 123 (A): H 8.305 8.305 8.234 0.071 RESID 124 (S): N 122.264 122.264 115.712 6.552 RESID 124 (S): HA 4.384 4.384 4.663 -0.279 RESID 124 (S): CA 55.632 55.632 58.070 -2.438 RESID 124 (S): CB 60.925 60.925 64.073 -3.148 RESID 124 (S): H 8.353 8.353 8.119 0.234 RESID 125 (V): N 121.433 121.433 122.243 -0.810 RESID 125 (V): HA 4.073 4.073 4.270 -0.197 RESID 125 (V): C 173.240 173.240 175.076 -1.836 RESID 125 (V): CA 59.588 59.588 62.200 -2.612 RESID 125 (V): CB 30.198 30.198 33.511 -3.313 RESID 125 (V): H 8.014 8.014 8.163 -0.149 RESID 126 (A): N 127.185 127.185 129.108 -1.923 RESID 126 (A): HA 4.278 4.278 4.855 -0.577 RESID 126 (A): C 175.118 175.118 176.672 -1.554 RESID 126 (A): CA 49.919 49.919 51.930 -2.011 RESID 126 (A): CB 16.532 16.532 20.595 -4.063 RESID 126 (A): H 8.277 8.277 8.313 -0.036 RESID 127 (S): N 115.148 115.148 115.906 -0.758 RESID 127 (S): HA 4.420 4.420 4.598 -0.178 RESID 127 (S): C 172.168 172.168 174.081 -1.913 RESID 127 (S): CA 55.770 55.770 58.669 -2.899 RESID 127 (S): CB 58.992 58.992 63.358 -4.366 RESID 127 (S): H 8.249 8.249 8.140 0.109 RESID 128 (T): N 115.498 115.498 115.277 0.221 RESID 128 (T): C 171.392 171.392 173.246 -1.854 RESID 128 (T): CA 59.083 59.083 61.457 -2.374 RESID 128 (T): H 8.050 8.050 7.977 0.073 RESID 129 (A): N 126.543 126.543 123.768 2.775 RESID 129 (A): HA 4.236 4.236 4.629 -0.393 RESID 129 (A): C 174.650 174.650 177.178 -2.528 RESID 129 (A): CA 49.794 49.794 52.069 -2.275 RESID 129 (A): CB 16.538 16.538 19.308 -2.770 RESID 129 (A): H 8.160 8.160 8.220 -0.060 RESID 130 (I): N 120.371 120.371 115.785 4.586 RESID 130 (I): HA 4.099 4.099 4.628 -0.529 RESID 130 (I): C 173.651 173.651 175.109 -1.458 RESID 130 (I): CA 58.513 58.513 60.428 -1.915 RESID 130 (I): CB 36.091 36.091 39.286 -3.195 RESID 130 (I): H 8.043 8.043 7.878 0.165 N HA C CA CB H RESID 5 (V): -6.626 -0.257 -0.757 -2.268 -1.511 -0.295 RESID 6 (L): 3.609 -0.628 -0.607 -2.612 -4.196 0.308 RESID 7 (A): 0.790 -0.436 -1.603 -1.425 -3.645 -0.071 RESID 8 (S): 4.265 -0.349 -0.706 -1.773 -3.380 0.333 RESID 9 (Q): -1.008 -0.309 -0.815 -1.462 -3.722 -0.281 RESID 10 (A): -1.472 -0.119 -1.801 -2.340 -2.876 -0.257 RESID 11 (L): 1.679 -0.420 -1.961 -2.153 -3.090 0.131 RESID 12 (S): -3.836 ----- -2.874 -3.629 -7.389 -0.861 RESID 13 (Q): 0.857 -0.321 ----- -0.856 ----- 0.560 RESID 14 (G): -0.513 ----- ----- -1.971 ----- -0.228 RESID 15 (S): -0.626 -0.407 ----- -1.615 -6.121 0.073 RESID 16 (E): -0.390 -0.064 ----- -2.862 6.574 -0.004 RESID 17 (P): ----- ----- ----- 2.771 ----- ----- RESID 22 (A): 2.651 -0.412 ----- -2.030 -2.816 0.365 RESID 23 (N): -2.484 -0.131 -1.725 -3.056 -3.683 -0.120 RESID 24 (D): -3.491 -0.219 ----- -3.774 -2.472 -0.243 RESID 25 (T): -1.654 0.460 ----- -3.088 -3.135 -0.038 RESID 26 (I): 1.824 0.151 -2.444 -2.606 -1.157 0.425 RESID 27 (I): 3.804 0.158 -2.986 -2.396 -3.713 0.984 RESID 28 (L): -0.225 0.114 -3.313 -3.218 -3.840 -0.022 RESID 29 (R): 0.711 0.117 -3.046 -2.810 -2.891 0.156 RESID 30 (N): -2.646 -0.048 -1.326 -2.239 -2.188 -0.474 RESID 31 (L): -6.426 -0.669 -0.224 -1.418 -5.221 0.174 RESID 32 (N): -0.911 -0.397 ----- -3.242 -2.584 1.639 RESID 33 (P): ----- -0.002 ----- -3.848 -1.722 ----- RESID 34 (H): -3.052 -0.272 ----- -2.169 -4.348 0.227 RESID 35 (S): 1.631 0.400 ----- ----- -3.591 0.378 RESID 36 (T): 1.190 -0.232 ----- -3.106 -1.186 0.025 RESID 37 (M): 0.593 -0.406 ----- -2.140 -3.259 0.382 RESID 38 (D): -4.624 -0.070 ----- -3.081 -2.618 -0.609 RESID 39 (S): 3.530 0.120 -1.718 -2.787 -1.473 0.266 RESID 40 (I): 3.603 -0.354 -2.525 -1.185 -2.476 0.191 RESID 41 (L): -3.248 -0.011 -1.153 -2.758 -2.820 0.996 RESID 42 (G): 0.530 ----- -1.720 -2.249 ----- -0.215 RESID 43 (A): -1.081 -0.057 -2.304 -2.704 -2.221 0.187 RESID 44 (L): -3.601 -0.256 -3.581 -2.077 -2.353 -0.476 RESID 45 (A): -0.130 0.222 ----- -3.059 -2.291 -0.388 RESID 46 (P): ----- -0.107 ----- -3.099 -3.077 ----- RESID 47 (Y): -2.057 -0.017 ----- -2.418 -0.271 0.943 RESID 48 (A): 1.082 -0.265 -3.596 -2.805 -1.723 0.902 RESID 49 (V): -2.812 -0.185 -3.050 -2.882 -2.471 -0.190 RESID 50 (L): 2.208 -0.206 -2.674 -2.823 -1.269 -0.181 RESID 51 (S): 1.502 -0.031 -2.107 -3.331 -2.055 0.066 RESID 52 (S): 3.591 0.057 -2.308 -1.711 -2.709 0.484 RESID 53 (S): -2.718 0.022 ----- -2.617 -3.106 0.215 RESID 54 (N): -2.174 0.227 -4.261 -3.019 -0.247 0.227 RESID 55 (V): -0.814 0.237 -3.803 -2.761 -1.006 0.185 RESID 56 (R): -3.286 0.067 -2.344 -2.230 -2.452 -0.015 RESID 57 (V): -2.185 0.004 -3.180 -3.367 -0.967 0.263 RESID 58 (I): -1.181 0.004 -2.828 -3.342 -4.745 -0.379 RESID 59 (K): 3.859 -0.357 -2.604 -2.115 -2.998 0.430 RESID 60 (D): 2.768 -0.203 -2.595 -2.372 -2.817 0.201 RESID 61 (K): 3.364 -0.299 -2.772 -2.140 -2.825 0.180 RESID 62 (Q): -1.212 0.078 -2.149 -2.480 -2.836 0.005 RESID 63 (T): -1.245 -0.320 ----- -0.562 -2.675 -0.150 RESID 64 (Q): -4.586 -0.767 -2.711 -0.228 -4.997 -0.241 RESID 65 (L): -0.946 -0.044 -1.176 -2.379 -5.020 0.230 RESID 66 (N): -0.023 0.112 -4.725 -2.660 -3.038 0.674 RESID 67 (R): -6.690 -0.066 ----- -3.207 -2.709 0.211 RESID 68 (G): 0.945 ----- ----- -2.212 ----- 0.734 RESID 69 (F): -2.758 0.465 -2.403 -3.562 -2.077 -0.570 RESID 70 (A): -1.258 0.335 -3.259 -2.944 -1.116 0.592 RESID 71 (F): -0.116 0.153 -1.778 -3.875 -4.577 0.627 RESID 72 (I): 2.556 0.111 ----- -3.263 -4.427 0.351 RESID 73 (Q): 0.909 0.886 ----- -4.657 -0.574 0.756 RESID 74 (L): 2.051 -0.037 ----- -2.780 -0.507 0.237 RESID 75 (S): ----- -0.736 ----- -0.796 -3.362 ----- RESID 76 (T): -0.431 -0.185 -2.003 -2.293 -2.764 0.062 RESID 77 (I): 0.218 -0.018 -2.230 -3.189 -2.041 -0.241 RESID 78 (E): 0.025 0.109 -2.591 -3.671 -1.289 -1.126 RESID 79 (A): 2.206 -0.340 -3.925 -2.265 -3.003 0.890 RESID 80 (A): -3.141 -0.136 -1.692 -2.433 -3.235 0.026 RESID 81 (Q): -1.766 -0.004 ----- -2.790 -2.648 -0.665 RESID 82 (L): -1.053 0.190 -3.658 -2.755 -3.452 -0.221 RESID 83 (L): 0.167 -0.215 -3.205 -1.657 -2.568 0.951 RESID 84 (Q): -2.885 -0.066 -2.605 -2.666 -2.991 -0.023 RESID 85 (I): -1.919 0.006 ----- -3.143 -1.931 -0.137 RESID 86 (L): -1.661 -0.167 -1.292 -3.103 -1.885 -0.115 RESID 87 (Q): -1.995 -0.092 -2.517 -2.189 -3.205 0.921 RESID 88 (A): -0.487 -0.184 -1.811 -3.108 -3.252 -0.576 RESID 89 (L): 3.497 -1.038 0.513 -1.346 -4.259 -0.829 RESID 90 (H): 2.450 -0.517 ----- -3.667 -3.353 -0.249 RESID 91 (P): ----- -0.316 ----- -1.158 -2.169 ----- RESID 92 (P): ----- 0.279 ----- -3.620 -1.732 ----- RESID 93 (L): 2.147 -0.521 ----- -1.889 -2.201 0.800 RESID 94 (T): ----- 0.566 ----- -4.177 -0.300 ----- RESID 95 (I): -4.858 0.133 ----- -4.314 -1.317 -0.400 RESID 96 (D): 4.855 -0.034 ----- -2.134 -1.697 0.728 RESID 97 (G): 0.343 ----- -3.721 -2.605 ----- 0.847 RESID 98 (K): -0.985 0.032 -2.664 -5.454 -3.169 -0.807 RESID 99 (T): 8.956 -0.249 -1.688 0.984 -5.197 0.453 RESID 100 (I): 6.995 0.079 -3.288 -5.253 -2.498 0.026 RESID 101 (N): -0.147 0.102 -3.792 -3.296 -1.269 -0.240 RESID 102 (V): 2.401 0.646 0.535 -3.587 -1.739 0.212 RESID 103 (E): -2.585 0.011 ----- -3.947 -1.690 0.331 RESID 104 (F): 2.635 -0.055 -0.892 1.046 -3.521 0.163 RESID 105 (A): 5.790 -0.180 -2.637 -2.440 -1.507 0.076 RESID 106 (K): -0.316 0.313 -1.280 -4.022 -0.756 0.825 RESID 107 (G): -2.271 ----- -1.613 -2.030 ----- 0.968 RESID 108 (S): -2.375 -0.323 -2.016 -2.174 ----- -0.372 RESID 109 (K): 1.732 -0.036 -2.719 -2.929 -2.811 -0.119 RESID 110 (R): 13.941 0.010 -1.330 -3.403 0.519 ----- RESID 111 (D): 0.975 -0.246 -0.360 -2.453 -0.991 -0.039 RESID 112 (M): ----- -0.308 ----- -2.325 -4.931 ----- RESID 113 (A): 1.805 -0.566 -0.116 -1.445 -4.673 0.212 RESID 114 (S): 0.682 -0.232 ----- -2.484 -3.108 -0.154 RESID 119 (R): -4.153 -0.142 -0.980 -2.050 -2.179 -0.007 RESID 120 (I): -2.986 -0.286 -1.422 -2.986 -2.853 -0.294 RESID 121 (S): -2.612 -0.505 -2.505 -1.997 -3.653 -0.298 RESID 123 (A): -1.378 -0.534 ----- 6.298 ----- 0.071 RESID 124 (S): 6.552 -0.279 ----- -2.438 -3.148 0.234 RESID 125 (V): -0.810 -0.197 -1.836 -2.612 -3.313 -0.149 RESID 126 (A): -1.923 -0.577 -1.554 -2.011 -4.063 -0.036 RESID 127 (S): -0.758 -0.178 -1.913 -2.899 -4.366 0.109 RESID 128 (T): 0.221 ----- -1.854 -2.374 ----- 0.073 RESID 129 (A): 2.775 -0.393 -2.528 -2.275 -2.770 -0.060 RESID 130 (I): 4.586 -0.529 -1.458 -1.915 -3.195 0.165 DATA CS_STAT_INFO N RMS: 3.138 ppm Count: 110 Average Difference: -0.043 +/- 3.152 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 109 Average Difference: 0.121 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 2.401 ppm Count: 78 Average Difference: 2.158 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 2.802 ppm Count: 117 Average Difference: 2.451 +/- 1.365 ppm DATA CS_STAT_INFO CB RMS: 3.091 ppm Count: 107 Average Difference: 2.656 +/- 1.587 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 109 Average Difference: -0.109 +/- 0.464 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.117 110.117 108.580 1.537 RESID 4 (G): C 171.413 171.413 172.584 -1.171 RESID 4 (G): CA 42.667 42.667 44.681 -2.014 RESID 4 (G): H 8.391 8.391 8.466 -0.075 RESID 5 (V): N 119.501 119.501 119.924 -0.423 RESID 5 (V): HA 4.018 4.018 4.645 -0.627 RESID 5 (V): C 173.738 173.738 175.386 -1.648 RESID 5 (V): CA 59.923 59.923 62.093 -2.170 RESID 5 (V): CB 30.111 30.111 34.080 -3.969 RESID 5 (V): H 7.951 7.951 8.360 -0.409 RESID 6 (L): N 125.484 125.484 127.027 -1.543 RESID 6 (L): HA 4.280 4.280 5.293 -1.013 RESID 6 (L): C 174.708 174.708 175.505 -0.797 RESID 6 (L): CA 52.535 52.535 54.104 -1.569 RESID 6 (L): CB 39.586 39.586 44.929 -5.343 RESID 6 (L): H 8.248 8.248 8.683 -0.435 RESID 7 (A): N 124.939 124.939 124.939 0.000 RESID 7 (A): HA 4.234 4.234 5.194 -0.960 RESID 7 (A): C 174.865 174.865 175.636 -0.771 RESID 7 (A): CA 50.136 50.136 51.691 -1.555 RESID 7 (A): CB 16.500 16.500 21.391 -4.891 RESID 7 (A): H 8.241 8.241 8.610 -0.369 RESID 8 (S): N 117.901 117.901 115.769 2.132 RESID 8 (S): HA 4.377 4.377 4.766 -0.389 RESID 8 (S): C 172.221 172.221 173.694 -1.473 RESID 8 (S): CA 56.008 56.008 58.114 -2.106 RESID 8 (S): CB 61.008 61.008 65.071 -4.063 RESID 8 (S): H 8.347 8.347 9.066 -0.719 RESID 9 (Q): N 122.019 122.019 120.751 1.268 RESID 9 (Q): HA 4.302 4.302 5.011 -0.709 RESID 9 (Q): C 173.160 173.160 174.410 -1.250 RESID 9 (Q): CA 53.470 53.470 55.142 -1.673 RESID 9 (Q): CB 26.663 26.663 29.653 -2.990 RESID 9 (Q): H 8.240 8.240 8.592 -0.352 RESID 10 (A): N 124.490 124.490 122.210 2.280 RESID 10 (A): HA 4.238 4.238 4.956 -0.718 RESID 10 (A): C 175.142 175.142 175.816 -0.674 RESID 10 (A): CA 50.121 50.121 51.279 -1.159 RESID 10 (A): CB 16.322 16.322 20.949 -4.627 RESID 10 (A): H 8.132 8.132 8.612 -0.480 RESID 11 (L): N 120.785 120.785 120.169 0.616 RESID 11 (L): HA 4.278 4.278 4.750 -0.472 RESID 11 (L): C 174.929 174.929 176.047 -1.118 RESID 11 (L): CA 52.612 52.612 54.270 -1.658 RESID 11 (L): CB 39.647 39.647 43.592 -3.945 RESID 11 (L): H 8.088 8.088 8.300 -0.212 RESID 12 (S): N 116.121 116.121 114.080 2.041 RESID 12 (S): C 171.977 171.977 173.196 -1.219 RESID 12 (S): CA 55.621 55.621 57.954 -2.333 RESID 12 (S): CB 56.041 56.041 64.844 -8.803 RESID 12 (S): H 8.170 8.170 8.451 -0.281 RESID 13 (Q): N 122.139 122.139 121.660 0.479 RESID 13 (Q): HA 4.312 4.312 5.003 -0.691 RESID 13 (Q): CA 54.059 54.059 54.895 -0.836 RESID 13 (Q): H 8.368 8.368 8.831 -0.463 RESID 14 (G): N 109.259 109.259 108.687 0.572 RESID 14 (G): CA 42.970 42.970 44.858 -1.888 RESID 14 (G): H 8.378 8.378 8.263 0.115 RESID 15 (S): N 115.486 115.486 115.320 0.166 RESID 15 (S): HA 4.378 4.378 4.892 -0.514 RESID 15 (S): CA 55.853 55.853 57.800 -1.947 RESID 15 (S): CB 59.406 59.406 65.214 -5.808 RESID 15 (S): H 8.085 8.085 8.088 -0.003 RESID 16 (E): N 120.501 120.501 121.874 -1.373 RESID 16 (E): HA 4.664 4.664 4.728 -0.064 RESID 16 (E): CA 50.628 50.628 54.124 -3.496 RESID 16 (E): CB 36.442 36.442 30.963 5.479 RESID 16 (E): H 8.376 8.376 8.526 -0.150 RESID 17 (P): CA 65.700 65.700 64.115 1.585 RESID 22 (A): N 124.130 124.130 123.012 1.118 RESID 22 (A): HA 4.178 4.178 4.500 -0.322 RESID 22 (A): CA 49.746 49.746 51.982 -2.236 RESID 22 (A): CB 16.789 16.789 19.192 -2.404 RESID 22 (A): H 8.096 8.096 8.220 -0.124 RESID 23 (N): N 117.516 117.516 117.763 -0.247 RESID 23 (N): HA 4.672 4.672 4.869 -0.197 RESID 23 (N): C 171.179 171.179 172.863 -1.684 RESID 23 (N): CA 50.084 50.084 52.867 -2.783 RESID 23 (N): CB 36.737 36.737 41.319 -4.582 RESID 23 (N): H 8.037 8.037 8.140 -0.103 RESID 24 (D): N 118.387 118.387 122.382 -3.995 RESID 24 (D): HA 4.676 4.676 4.620 0.056 RESID 24 (D): CA 50.660 50.660 54.870 -4.210 RESID 24 (D): CB 40.670 40.670 40.974 -0.304 RESID 24 (D): H 8.198 8.198 8.401 -0.203 RESID 25 (T): N 114.224 114.224 114.468 -0.244 RESID 25 (T): HA 5.275 5.275 4.678 0.597 RESID 25 (T): CA 59.162 59.162 60.811 -1.649 RESID 25 (T): CB 68.849 68.849 72.666 -3.817 RESID 25 (T): H 8.090 8.090 8.159 -0.069 RESID 26 (I): N 126.637 126.637 121.384 5.253 RESID 26 (I): HA 4.650 4.650 4.579 0.072 RESID 26 (I): C 171.500 171.500 174.222 -2.722 RESID 26 (I): CA 56.930 56.930 59.192 -2.262 RESID 26 (I): CB 38.159 38.159 39.808 -1.649 RESID 26 (I): H 9.314 9.314 8.475 0.839 RESID 27 (I): N 126.764 126.764 123.620 3.144 RESID 27 (I): HA 4.955 4.955 4.755 0.200 RESID 27 (I): C 171.462 171.462 173.834 -2.372 RESID 27 (I): CA 56.909 56.909 58.811 -1.902 RESID 27 (I): CB 38.397 38.397 42.721 -4.324 RESID 27 (I): H 9.280 9.280 7.830 1.450 RESID 28 (L): N 125.666 125.666 122.125 3.541 RESID 28 (L): HA 4.858 4.858 4.792 0.066 RESID 28 (L): C 172.714 172.714 176.058 -3.344 RESID 28 (L): CA 50.153 50.153 52.908 -2.755 RESID 28 (L): CB 39.943 39.943 44.254 -4.311 RESID 28 (L): H 8.791 8.791 8.389 0.402 RESID 29 (R): N 119.656 119.656 120.023 -0.367 RESID 29 (R): HA 5.023 5.023 4.979 0.044 RESID 29 (R): C 172.927 172.927 176.036 -3.109 RESID 29 (R): CA 51.933 51.933 53.906 -1.973 RESID 29 (R): CB 31.298 31.298 33.045 -1.747 RESID 29 (R): H 8.742 8.742 7.856 0.886 RESID 30 (N): N 115.104 115.104 117.984 -2.880 RESID 30 (N): HA 4.319 4.319 4.366 -0.047 RESID 30 (N): C 172.025 172.025 173.454 -1.429 RESID 30 (N): CA 51.550 51.550 53.947 -2.397 RESID 30 (N): CB 35.656 35.656 37.565 -1.909 RESID 30 (N): H 8.292 8.292 8.786 -0.494 RESID 31 (L): N 113.394 113.394 120.063 -6.669 RESID 31 (L): HA 3.915 3.915 4.578 -0.663 RESID 31 (L): C 175.815 175.815 176.188 -0.373 RESID 31 (L): CA 52.148 52.148 53.534 -1.386 RESID 31 (L): CB 39.876 39.876 45.684 -5.808 RESID 31 (L): H 7.602 7.602 7.487 0.116 RESID 32 (N): N 123.357 123.357 123.008 0.349 RESID 32 (N): HA 4.476 4.476 5.144 -0.668 RESID 32 (N): CA 48.784 48.784 51.313 -2.529 RESID 32 (N): CB 36.284 36.284 38.612 -2.328 RESID 32 (N): H 9.816 9.816 8.351 1.465 RESID 33 (P): HA 4.339 4.339 4.344 -0.005 RESID 33 (P): CA 61.514 61.514 65.120 -3.606 RESID 33 (P): CB 30.320 30.320 31.998 -1.678 RESID 34 (H): N 111.187 111.187 113.917 -2.730 RESID 34 (H): HA 4.402 4.402 4.656 -0.254 RESID 34 (H): CA 53.125 53.125 56.164 -3.039 RESID 34 (H): CB 25.760 25.760 30.220 -4.460 RESID 34 (H): H 8.856 8.856 8.493 0.363 RESID 35 (S): N 118.219 118.219 116.402 1.817 RESID 35 (S): HA 4.718 4.718 4.467 0.251 RESID 35 (S): CB 60.222 60.222 64.028 -3.806 RESID 35 (S): H 8.262 8.262 7.845 0.417 RESID 36 (T): N 114.157 114.157 110.742 3.415 RESID 36 (T): HA 4.545 4.545 4.781 -0.236 RESID 36 (T): CA 56.508 56.508 59.854 -3.346 RESID 36 (T): CB 70.051 70.051 71.411 -1.360 RESID 36 (T): H 8.451 8.451 8.101 0.350 RESID 37 (M): N 119.815 119.815 121.951 -2.136 RESID 37 (M): HA 3.943 3.943 4.070 -0.127 RESID 37 (M): CA 56.204 56.204 59.232 -3.028 RESID 37 (M): CB 28.959 28.959 32.452 -3.493 RESID 37 (M): H 8.928 8.928 8.912 0.016 RESID 38 (D): N 115.357 115.357 117.883 -2.526 RESID 38 (D): HA 4.301 4.301 4.504 -0.203 RESID 38 (D): CA 54.750 54.750 56.873 -2.123 RESID 38 (D): CB 37.934 37.934 39.773 -1.839 RESID 38 (D): H 8.096 8.096 8.877 -0.781 RESID 39 (S): N 118.933 118.933 116.404 2.529 RESID 39 (S): HA 4.253 4.253 4.201 0.052 RESID 39 (S): C 174.818 174.818 175.858 -1.040 RESID 39 (S): CA 58.767 58.767 61.378 -2.611 RESID 39 (S): CB 61.631 61.631 63.018 -1.387 RESID 39 (S): H 8.088 8.088 7.787 0.301 RESID 40 (I): N 124.376 124.376 121.413 2.963 RESID 40 (I): HA 3.538 3.538 3.999 -0.461 RESID 40 (I): C 174.358 174.358 177.789 -3.431 RESID 40 (I): CA 62.936 62.936 63.652 -0.716 RESID 40 (I): CB 35.725 35.725 38.546 -2.821 RESID 40 (I): H 8.009 8.009 7.752 0.257 RESID 41 (L): N 117.914 117.914 120.499 -2.585 RESID 41 (L): HA 3.818 3.818 3.890 -0.072 RESID 41 (L): C 178.292 178.292 179.115 -0.823 RESID 41 (L): CA 55.496 55.496 57.948 -2.452 RESID 41 (L): CB 38.574 38.574 41.405 -2.831 RESID 41 (L): H 8.574 8.574 7.557 1.017 RESID 42 (G): N 105.053 105.053 105.038 0.015 RESID 42 (G): C 173.318 173.318 174.939 -1.621 RESID 42 (G): CA 44.283 44.283 46.532 -2.248 RESID 42 (G): H 8.207 8.207 8.142 0.065 RESID 43 (A): N 122.411 122.411 122.448 -0.037 RESID 43 (A): HA 4.245 4.245 4.137 0.108 RESID 43 (A): C 176.200 176.200 178.194 -1.994 RESID 43 (A): CA 51.148 51.148 54.135 -2.987 RESID 43 (A): CB 17.381 17.381 19.727 -2.346 RESID 43 (A): H 7.571 7.571 7.773 -0.202 RESID 44 (L): N 113.121 113.121 118.078 -4.957 RESID 44 (L): HA 4.514 4.514 4.671 -0.157 RESID 44 (L): C 174.187 174.187 178.973 -4.786 RESID 44 (L): CA 52.247 52.247 53.518 -1.271 RESID 44 (L): CB 40.210 40.210 40.563 -0.353 RESID 44 (L): H 7.533 7.533 7.760 -0.227 RESID 45 (A): N 123.574 123.574 125.120 -1.546 RESID 45 (A): HA 4.313 4.313 4.076 0.237 RESID 45 (A): CA 53.187 53.187 56.114 -2.927 RESID 45 (A): CB 14.134 14.134 16.257 -2.123 RESID 45 (A): H 7.398 7.398 8.040 -0.642 RESID 46 (P): HA 4.043 4.043 4.307 -0.264 RESID 46 (P): CA 61.784 61.784 64.012 -2.228 RESID 46 (P): CB 27.999 27.999 31.612 -3.613 RESID 47 (Y): N 114.404 114.404 119.066 -4.662 RESID 47 (Y): HA 4.527 4.527 4.742 -0.215 RESID 47 (Y): CA 54.406 54.406 56.739 -2.333 RESID 47 (Y): CB 37.537 37.537 38.620 -1.083 RESID 47 (Y): H 7.897 7.897 7.646 0.251 RESID 48 (A): N 119.845 119.845 119.674 0.171 RESID 48 (A): HA 4.360 4.360 4.730 -0.370 RESID 48 (A): C 171.938 171.938 175.258 -3.320 RESID 48 (A): CA 49.129 49.129 50.625 -1.496 RESID 48 (A): CB 19.614 19.614 21.693 -2.079 RESID 48 (A): H 8.083 8.083 7.335 0.748 RESID 49 (V): N 122.528 122.528 121.488 1.040 RESID 49 (V): HA 3.904 3.904 4.426 -0.522 RESID 49 (V): C 172.490 172.490 174.360 -1.870 RESID 49 (V): CA 60.373 60.373 61.996 -1.623 RESID 49 (V): CB 28.257 28.257 31.195 -2.938 RESID 49 (V): H 8.414 8.414 8.609 -0.195 RESID 50 (L): N 127.924 127.924 122.247 5.677 RESID 50 (L): HA 4.650 4.650 5.043 -0.393 RESID 50 (L): C 172.488 172.488 174.879 -2.391 RESID 50 (L): CA 50.523 50.523 53.387 -2.864 RESID 50 (L): CB 42.647 42.647 44.434 -1.786 RESID 50 (L): H 7.904 7.904 7.690 0.214 RESID 51 (S): N 114.999 114.999 114.454 0.545 RESID 51 (S): HA 4.783 4.783 4.902 -0.119 RESID 51 (S): C 172.827 172.827 175.395 -2.568 RESID 51 (S): CA 53.708 53.708 56.629 -2.921 RESID 51 (S): CB 63.424 63.424 65.975 -2.551 RESID 51 (S): H 8.623 8.623 9.062 -0.439 RESID 52 (S): N 118.355 118.355 117.507 0.848 RESID 52 (S): HA 4.301 4.301 4.234 0.067 RESID 52 (S): C 173.242 173.242 175.485 -2.243 RESID 52 (S): CA 58.709 58.709 60.246 -1.537 RESID 52 (S): CB 59.826 59.826 63.210 -3.384 RESID 52 (S): H 9.117 9.117 8.839 0.278 RESID 53 (S): N 114.926 114.926 116.684 -1.758 RESID 53 (S): HA 4.292 4.292 4.215 0.077 RESID 53 (S): CA 57.882 57.882 60.897 -3.015 RESID 53 (S): CB 60.220 60.220 63.269 -3.049 RESID 53 (S): H 8.014 8.014 8.256 -0.242 RESID 54 (N): N 116.432 116.432 119.511 -3.079 RESID 54 (N): HA 4.914 4.914 4.626 0.288 RESID 54 (N): C 170.744 170.744 175.660 -4.916 RESID 54 (N): CA 52.054 52.054 55.276 -3.222 RESID 54 (N): CB 38.952 38.952 39.072 -0.120 RESID 54 (N): H 7.996 7.996 7.693 0.303 RESID 55 (V): N 118.877 118.877 121.401 -2.524 RESID 55 (V): HA 4.891 4.891 4.127 0.764 RESID 55 (V): C 171.238 171.238 175.254 -4.016 RESID 55 (V): CA 58.709 58.709 63.370 -4.661 RESID 55 (V): CB 31.652 31.652 31.124 0.528 RESID 55 (V): H 7.421 7.421 7.290 0.131 RESID 56 (R): N 125.757 125.757 129.119 -3.362 RESID 56 (R): HA 4.708 4.708 4.476 0.232 RESID 56 (R): C 172.321 172.321 174.889 -2.568 RESID 56 (R): CA 51.878 51.878 54.678 -2.800 RESID 56 (R): CB 30.211 30.211 32.326 -2.115 RESID 56 (R): H 9.011 9.011 8.529 0.482 RESID 57 (V): N 125.646 125.646 125.359 0.287 RESID 57 (V): HA 3.878 3.878 4.215 -0.337 RESID 57 (V): C 172.129 172.129 174.305 -2.176 RESID 57 (V): CA 59.043 59.043 60.535 -1.492 RESID 57 (V): CB 30.019 30.019 33.951 -3.932 RESID 57 (V): H 8.794 8.794 8.561 0.233 RESID 58 (I): N 127.547 127.547 128.290 -0.743 RESID 58 (I): HA 4.049 4.049 4.047 0.002 RESID 58 (I): C 172.672 172.672 175.347 -2.675 RESID 58 (I): CA 57.246 57.246 60.305 -3.059 RESID 58 (I): CB 32.839 32.839 36.258 -3.420 RESID 58 (I): H 7.259 7.259 8.416 -1.157 RESID 59 (K): N 127.231 127.231 126.040 1.191 RESID 59 (K): HA 4.532 4.532 4.581 -0.049 RESID 59 (K): C 173.119 173.119 175.419 -2.300 RESID 59 (K): CA 52.444 52.444 54.422 -1.978 RESID 59 (K): CB 32.374 32.374 35.086 -2.712 RESID 59 (K): H 8.571 8.571 8.195 0.376 RESID 60 (D): N 123.232 123.232 121.787 1.445 RESID 60 (D): HA 4.496 4.496 4.573 -0.077 RESID 60 (D): C 174.118 174.118 176.267 -2.149 RESID 60 (D): CA 50.786 50.786 54.454 -3.668 RESID 60 (D): CB 40.058 40.058 41.724 -1.666 RESID 60 (D): H 8.527 8.527 8.552 -0.025 RESID 61 (K): N 125.977 125.977 123.874 2.103 RESID 61 (K): HA 3.918 3.918 4.247 -0.329 RESID 61 (K): C 174.696 174.696 177.245 -2.549 RESID 61 (K): CA 56.017 56.017 58.273 -2.256 RESID 61 (K): CB 29.813 29.813 32.474 -2.661 RESID 61 (K): H 8.770 8.770 8.662 0.108 RESID 62 (Q): N 116.732 116.732 118.781 -2.049 RESID 62 (Q): HA 4.252 4.252 4.116 0.136 RESID 62 (Q): C 174.793 174.793 176.929 -2.136 RESID 62 (Q): CA 55.001 55.001 57.742 -2.740 RESID 62 (Q): CB 26.516 26.516 29.124 -2.608 RESID 62 (Q): H 8.538 8.538 8.966 -0.428 RESID 63 (T): N 108.519 108.519 111.102 -2.583 RESID 63 (T): HA 4.265 4.265 4.546 -0.281 RESID 63 (T): CA 59.302 59.302 60.253 -0.951 RESID 63 (T): CB 67.891 67.891 70.820 -2.929 RESID 63 (T): H 7.882 7.882 8.243 -0.361 RESID 64 (Q): N 113.890 113.890 119.354 -5.464 RESID 64 (Q): HA 3.829 3.829 4.646 -0.817 RESID 64 (Q): C 172.129 172.129 174.630 -2.501 RESID 64 (Q): CA 54.560 54.560 55.048 -0.488 RESID 64 (Q): CB 23.812 23.812 28.415 -4.603 RESID 64 (Q): H 8.188 8.188 8.524 -0.336 RESID 65 (L): N 119.516 119.516 120.416 -0.900 RESID 65 (L): HA 4.463 4.463 4.848 -0.385 RESID 65 (L): C 174.174 174.174 175.512 -1.338 RESID 65 (L): CA 51.024 51.024 53.082 -2.058 RESID 65 (L): CB 39.608 39.608 45.695 -6.087 RESID 65 (L): H 7.682 7.682 7.757 -0.075 RESID 66 (N): N 117.776 117.776 118.752 -0.976 RESID 66 (N): HA 4.958 4.958 4.916 0.042 RESID 66 (N): C 171.913 171.913 175.847 -3.934 RESID 66 (N): CA 50.440 50.440 53.278 -2.837 RESID 66 (N): CB 36.771 36.771 39.654 -2.883 RESID 66 (N): H 8.771 8.771 8.117 0.654 RESID 67 (R): N 117.508 117.508 120.593 -3.085 RESID 67 (R): HA 4.193 4.193 4.560 -0.367 RESID 67 (R): CA 53.615 53.615 55.786 -2.171 RESID 67 (R): CB 28.137 28.137 30.780 -2.643 RESID 67 (R): H 8.313 8.313 8.156 0.157 RESID 68 (G): N 107.904 107.904 105.908 1.996 RESID 68 (G): CA 42.842 42.842 45.040 -2.198 RESID 68 (G): H 9.437 9.437 8.660 0.777 RESID 69 (F): N 113.804 113.804 115.955 -2.151 RESID 69 (F): HA 5.754 5.754 5.408 0.346 RESID 69 (F): C 170.151 170.151 172.721 -2.570 RESID 69 (F): CA 51.625 51.625 54.825 -3.200 RESID 69 (F): CB 39.587 39.587 41.125 -1.538 RESID 69 (F): H 6.750 6.750 7.508 -0.758 RESID 70 (A): N 118.965 118.965 119.129 -0.164 RESID 70 (A): HA 4.807 4.807 4.160 0.647 RESID 70 (A): C 171.693 171.693 174.389 -2.696 RESID 70 (A): CA 47.155 47.155 51.278 -4.123 RESID 70 (A): CB 21.153 21.153 21.742 -0.589 RESID 70 (A): H 8.526 8.526 7.817 0.709 RESID 71 (F): N 117.469 117.469 117.045 0.424 RESID 71 (F): HA 5.537 5.537 5.416 0.121 RESID 71 (F): C 172.630 172.630 174.444 -1.814 RESID 71 (F): CA 52.609 52.609 56.556 -3.947 RESID 71 (F): CB 39.675 39.675 44.571 -4.896 RESID 71 (F): H 8.824 8.824 8.512 0.312 RESID 72 (I): N 122.867 122.867 120.925 1.942 RESID 72 (I): HA 5.022 5.022 4.661 0.361 RESID 72 (I): CA 56.881 56.881 60.578 -3.696 RESID 72 (I): CB 37.031 37.031 41.362 -4.331 RESID 72 (I): H 9.555 9.555 9.208 0.347 RESID 73 (Q): N 128.422 128.422 127.626 0.796 RESID 73 (Q): HA 5.170 5.170 4.314 0.856 RESID 73 (Q): CA 52.252 52.252 56.755 -4.503 RESID 73 (Q): CB 28.291 28.291 29.505 -1.214 RESID 73 (Q): H 8.964 8.964 8.184 0.780 RESID 74 (L): N 126.707 126.707 125.145 1.562 RESID 74 (L): HA 4.789 4.789 4.687 0.102 RESID 74 (L): CA 50.617 50.617 54.311 -3.694 RESID 74 (L): CB 44.885 44.885 45.655 -0.770 RESID 74 (L): H 8.420 8.420 8.292 0.128 RESID 75 (S): HA 4.284 4.284 4.849 -0.565 RESID 75 (S): CA 55.390 55.390 56.608 -1.218 RESID 75 (S): CB 61.275 61.275 65.245 -3.970 RESID 76 (T): N 116.193 116.193 117.364 -1.171 RESID 76 (T): HA 3.994 3.994 4.152 -0.158 RESID 76 (T): C 174.630 174.630 176.468 -1.838 RESID 76 (T): CA 64.225 64.225 65.675 -1.450 RESID 76 (T): CB 66.003 66.003 68.675 -2.672 RESID 76 (T): H 8.614 8.614 8.549 0.065 RESID 77 (I): N 120.400 120.400 119.301 1.099 RESID 77 (I): HA 3.911 3.911 3.916 -0.005 RESID 77 (I): C 175.577 175.577 177.221 -1.644 RESID 77 (I): CA 61.264 61.264 64.114 -2.850 RESID 77 (I): CB 35.379 35.379 37.606 -2.227 RESID 77 (I): H 8.044 8.044 8.088 -0.044 RESID 78 (E): N 120.562 120.562 118.933 1.629 RESID 78 (E): HA 4.062 4.062 4.073 -0.011 RESID 78 (E): C 176.596 176.596 178.211 -1.615 RESID 78 (E): CA 56.355 56.355 59.222 -2.867 RESID 78 (E): CB 27.668 27.668 29.605 -1.937 RESID 78 (E): H 7.548 7.548 8.038 -0.490 RESID 79 (A): N 122.789 122.789 122.239 0.550 RESID 79 (A): HA 3.923 3.923 4.199 -0.276 RESID 79 (A): C 175.736 175.736 179.232 -3.496 RESID 79 (A): CA 52.649 52.649 55.136 -2.487 RESID 79 (A): CB 15.305 15.305 18.333 -3.028 RESID 79 (A): H 9.279 9.279 8.277 1.002 RESID 80 (A): N 118.643 118.643 118.584 0.059 RESID 80 (A): HA 4.001 4.001 4.264 -0.263 RESID 80 (A): C 177.943 177.943 177.998 -0.055 RESID 80 (A): CA 52.521 52.521 53.964 -1.443 RESID 80 (A): CB 15.281 15.281 18.308 -3.027 RESID 80 (A): H 7.688 7.688 7.879 -0.191 RESID 81 (Q): N 116.877 116.877 116.419 0.458 RESID 81 (Q): HA 4.015 4.015 4.360 -0.345 RESID 81 (Q): CA 55.760 55.760 56.206 -0.446 RESID 81 (Q): CB 25.786 25.786 29.616 -3.830 RESID 81 (Q): H 7.593 7.593 7.484 0.109 RESID 82 (L): N 119.946 119.946 124.103 -4.157 RESID 82 (L): HA 4.121 4.121 4.048 0.073 RESID 82 (L): C 175.358 175.358 178.179 -2.821 RESID 82 (L): CA 54.781 54.781 57.670 -2.889 RESID 82 (L): CB 38.240 38.240 41.806 -3.566 RESID 82 (L): H 8.258 8.258 8.391 -0.133 RESID 83 (L): N 119.288 119.288 118.949 0.339 RESID 83 (L): HA 3.585 3.585 3.788 -0.203 RESID 83 (L): C 175.365 175.365 178.398 -3.033 RESID 83 (L): CA 56.142 56.142 58.109 -1.967 RESID 83 (L): CB 38.875 38.875 41.530 -2.655 RESID 83 (L): H 8.407 8.407 7.536 0.871 RESID 84 (Q): N 115.391 115.391 117.992 -2.601 RESID 84 (Q): HA 3.878 3.878 3.953 -0.075 RESID 84 (Q): C 176.472 176.472 179.051 -2.579 RESID 84 (Q): CA 56.142 56.142 58.666 -2.523 RESID 84 (Q): CB 25.733 25.733 28.641 -2.908 RESID 84 (Q): H 7.347 7.347 7.714 -0.367 RESID 85 (I): N 119.593 119.593 121.674 -2.081 RESID 85 (I): HA 3.607 3.607 3.578 0.029 RESID 85 (I): CA 61.779 61.779 64.967 -3.188 RESID 85 (I): CB 35.948 35.948 37.678 -1.730 RESID 85 (I): H 7.650 7.650 7.465 0.185 RESID 86 (L): N 116.537 116.537 117.729 -1.192 RESID 86 (L): HA 3.757 3.757 4.038 -0.281 RESID 86 (L): C 177.610 177.610 179.273 -1.663 RESID 86 (L): CA 54.521 54.521 57.519 -2.998 RESID 86 (L): CB 39.226 39.226 40.998 -1.772 RESID 86 (L): H 8.410 8.410 8.164 0.246 RESID 87 (Q): N 115.959 115.959 116.768 -0.809 RESID 87 (Q): HA 4.009 4.009 4.174 -0.165 RESID 87 (Q): C 174.156 174.156 177.070 -2.914 RESID 87 (Q): CA 55.735 55.735 57.249 -1.514 RESID 87 (Q): CB 25.516 25.516 27.922 -2.406 RESID 87 (Q): H 8.406 8.406 7.556 0.850 RESID 88 (A): N 120.044 120.044 121.270 -1.226 RESID 88 (A): HA 4.338 4.338 4.315 0.023 RESID 88 (A): C 174.373 174.373 177.089 -2.716 RESID 88 (A): CA 48.933 48.933 53.254 -4.321 RESID 88 (A): CB 16.681 16.681 19.887 -3.206 RESID 88 (A): H 7.110 7.110 7.798 -0.688 RESID 89 (L): N 119.696 119.696 115.602 4.094 RESID 89 (L): HA 3.929 3.929 4.759 -0.830 RESID 89 (L): C 175.387 175.387 175.706 -0.319 RESID 89 (L): CA 53.364 53.364 54.368 -1.004 RESID 89 (L): CB 39.775 39.775 43.834 -4.059 RESID 89 (L): H 6.693 6.693 7.239 -0.546 RESID 90 (H): N 120.136 120.136 119.751 0.385 RESID 90 (H): HA 4.419 4.419 4.907 -0.488 RESID 90 (H): CA 50.226 50.226 53.301 -3.075 RESID 90 (H): CB 27.853 27.853 29.962 -2.109 RESID 90 (H): H 8.299 8.299 8.406 -0.107 RESID 91 (P): HA 4.367 4.367 4.732 -0.365 RESID 91 (P): CA 60.550 60.550 61.468 -0.918 RESID 91 (P): CB 29.416 29.416 31.937 -2.521 RESID 92 (P): HA 4.815 4.815 4.468 0.347 RESID 92 (P): CA 59.812 59.812 63.400 -3.588 RESID 92 (P): CB 30.119 30.119 32.037 -1.918 RESID 93 (L): N 121.469 121.469 120.489 0.980 RESID 93 (L): HA 3.954 3.954 4.608 -0.654 RESID 93 (L): CA 53.500 53.500 54.808 -1.308 RESID 93 (L): CB 39.889 39.889 44.697 -4.808 RESID 93 (L): H 8.404 8.404 7.695 0.709 RESID 94 (T): HA 5.276 5.276 4.801 0.475 RESID 94 (T): CA 57.077 57.077 61.331 -4.253 RESID 94 (T): CB 69.076 69.076 69.585 -0.509 RESID 95 (I): N 121.239 121.239 124.751 -3.512 RESID 95 (I): HA 4.184 4.184 3.993 0.191 RESID 95 (I): CA 58.054 58.054 62.100 -4.046 RESID 95 (I): CB 37.534 37.534 38.902 -1.368 RESID 95 (I): H 8.317 8.317 8.409 -0.092 RESID 96 (D): N 130.909 130.909 127.135 3.774 RESID 96 (D): HA 4.292 4.292 4.208 0.084 RESID 96 (D): CA 53.001 53.001 55.057 -2.057 RESID 96 (D): CB 37.114 37.114 40.268 -3.154 RESID 96 (D): H 9.837 9.837 8.939 0.898 RESID 97 (G): N 102.578 102.578 105.867 -3.289 RESID 97 (G): C 170.992 170.992 173.479 -2.487 RESID 97 (G): CA 42.754 42.754 45.530 -2.776 RESID 97 (G): H 8.638 8.638 8.287 0.351 RESID 98 (K): N 120.330 120.330 119.455 0.875 RESID 98 (K): HA 4.629 4.629 4.748 -0.119 RESID 98 (K): C 172.675 172.675 175.270 -2.595 RESID 98 (K): CA 50.304 50.304 54.404 -4.100 RESID 98 (K): CB 31.136 31.136 34.693 -3.557 RESID 98 (K): H 7.440 7.440 7.993 -0.553 RESID 99 (T): N 119.612 119.612 111.399 8.213 RESID 99 (T): HA 4.356 4.356 4.517 -0.161 RESID 99 (T): C 171.511 171.511 173.329 -1.818 RESID 99 (T): CA 60.382 60.382 59.521 0.861 RESID 99 (T): CB 65.967 65.967 71.310 -5.343 RESID 99 (T): H 8.626 8.626 8.231 0.395 RESID 100 (I): N 129.389 129.389 119.749 9.640 RESID 100 (I): HA 4.358 4.358 4.590 -0.232 RESID 100 (I): C 172.710 172.710 175.803 -3.093 RESID 100 (I): CA 55.202 55.202 58.214 -3.012 RESID 100 (I): CB 34.925 34.925 37.761 -2.836 RESID 100 (I): H 8.463 8.463 8.266 0.197 RESID 101 (N): N 123.767 123.767 125.139 -1.372 RESID 101 (N): HA 4.904 4.904 4.685 0.219 RESID 101 (N): C 170.860 170.860 175.060 -4.200 RESID 101 (N): CA 49.884 49.884 53.484 -3.600 RESID 101 (N): CB 38.364 38.364 39.928 -1.564 RESID 101 (N): H 7.878 7.878 8.432 -0.554 RESID 102 (V): N 122.207 122.207 120.423 1.784 RESID 102 (V): HA 4.933 4.933 4.192 0.741 RESID 102 (V): C 175.222 175.222 174.770 0.452 RESID 102 (V): CA 57.981 57.981 62.341 -4.360 RESID 102 (V): CB 31.183 31.183 33.073 -1.890 RESID 102 (V): H 8.503 8.503 8.466 0.037 RESID 103 (E): N 124.079 124.079 126.942 -2.863 RESID 103 (E): HA 4.557 4.557 4.656 -0.099 RESID 103 (E): CA 51.772 51.772 55.856 -4.084 RESID 103 (E): CB 31.226 31.226 33.306 -2.080 RESID 103 (E): H 8.627 8.627 8.676 -0.049 RESID 104 (F): N 121.287 121.287 116.751 4.536 RESID 104 (F): HA 5.047 5.047 5.013 0.034 RESID 104 (F): C 173.023 173.023 173.747 -0.724 RESID 104 (F): CA 55.305 55.305 54.233 1.073 RESID 104 (F): CB 38.342 38.342 41.707 -3.365 RESID 104 (F): H 8.778 8.778 8.843 -0.065 RESID 105 (A): N 127.703 127.703 123.671 4.032 RESID 105 (A): HA 4.278 4.278 4.533 -0.255 RESID 105 (A): C 172.939 172.939 176.082 -3.143 RESID 105 (A): CA 48.936 48.936 51.142 -2.206 RESID 105 (A): CB 17.822 17.822 19.991 -2.169 RESID 105 (A): H 8.630 8.630 8.624 0.006 RESID 106 (K): N 121.259 121.259 121.520 -0.261 RESID 106 (K): HA 4.211 4.211 4.294 -0.083 RESID 106 (K): C 174.939 174.939 176.622 -1.683 RESID 106 (K): CA 52.995 52.995 55.918 -2.923 RESID 106 (K): CB 30.290 30.290 33.554 -3.264 RESID 106 (K): H 8.289 8.289 7.625 0.664 RESID 107 (G): N 111.965 111.965 106.579 5.386 RESID 107 (G): C 171.215 171.215 173.245 -2.030 RESID 107 (G): CA 42.651 42.651 45.813 -3.162 RESID 107 (G): H 8.921 8.921 8.492 0.429 RESID 108 (S): N 114.479 114.479 116.278 -1.799 RESID 108 (S): HA 4.294 4.294 4.842 -0.548 RESID 108 (S): C 172.040 172.040 173.044 -1.004 RESID 108 (S): CA 55.336 55.336 57.054 -1.718 RESID 108 (S): H 8.197 8.197 8.031 0.166 RESID 109 (K): N 123.374 123.374 118.561 4.813 RESID 109 (K): HA 4.198 4.198 4.728 -0.530 RESID 109 (K): C 173.967 173.967 176.575 -2.608 RESID 109 (K): CA 53.730 53.730 55.947 -2.217 RESID 109 (K): CB 30.137 30.137 31.678 -1.541 RESID 109 (K): H 8.306 8.306 8.498 -0.192 RESID 110 (R): N 134.189 134.189 118.600 15.589 RESID 110 (R): HA 4.542 4.542 4.495 0.047 RESID 110 (R): C 173.119 173.119 176.121 -3.002 RESID 110 (R): CA 52.474 52.474 55.949 -3.474 RESID 110 (R): CB 32.296 32.296 30.560 1.736 RESID 111 (D): N 123.210 123.210 122.060 1.150 RESID 111 (D): HA 4.519 4.519 4.614 -0.095 RESID 111 (D): C 174.187 174.187 175.510 -1.323 RESID 111 (D): CA 52.307 52.307 54.707 -2.400 RESID 111 (D): CB 40.206 40.206 41.642 -1.436 RESID 111 (D): H 8.523 8.523 8.289 0.234 RESID 112 (M): HA 4.330 4.330 4.636 -0.306 RESID 112 (M): CA 53.074 53.074 55.236 -2.162 RESID 112 (M): CB 30.057 30.057 33.759 -3.702 RESID 113 (A): N 124.061 124.061 127.380 -3.319 RESID 113 (A): HA 4.229 4.229 5.252 -1.023 RESID 113 (A): C 175.243 175.243 175.954 -0.711 RESID 113 (A): CA 49.967 49.967 51.722 -1.755 RESID 113 (A): CB 16.436 16.436 21.245 -4.809 RESID 113 (A): H 8.214 8.214 8.747 -0.533 RESID 114 (S): N 114.286 114.286 114.130 0.156 RESID 114 (S): HA 4.376 4.376 4.705 -0.329 RESID 114 (S): CA 55.596 55.596 57.470 -1.874 RESID 114 (S): CB 61.009 61.009 64.651 -3.642 RESID 114 (S): H 8.124 8.124 8.321 -0.197 RESID 119 (R): N 122.813 122.813 122.840 -0.027 RESID 119 (R): HA 4.294 4.294 4.732 -0.438 RESID 119 (R): C 173.654 173.654 174.135 -0.481 RESID 119 (R): CA 53.701 53.701 55.852 -2.151 RESID 119 (R): CB 28.140 28.140 29.886 -1.746 RESID 119 (R): H 8.246 8.246 8.807 -0.561 RESID 120 (I): N 121.624 121.624 121.241 0.383 RESID 120 (I): HA 4.099 4.099 4.561 -0.462 RESID 120 (I): C 173.651 173.651 174.661 -1.010 RESID 120 (I): CA 58.593 58.593 60.002 -1.409 RESID 120 (I): CB 36.091 36.091 39.966 -3.875 RESID 120 (I): H 8.084 8.084 8.133 -0.049 RESID 121 (S): N 119.953 119.953 118.045 1.908 RESID 121 (S): HA 4.378 4.378 4.726 -0.348 RESID 121 (S): C 170.780 170.780 173.600 -2.820 RESID 121 (S): CA 55.506 55.506 58.428 -2.922 RESID 121 (S): CB 61.571 61.571 62.854 -1.283 RESID 121 (S): H 8.300 8.300 8.614 -0.314 RESID 123 (A): N 119.892 119.892 123.366 -3.474 RESID 123 (A): HA 4.102 4.102 4.208 -0.106 RESID 123 (A): CA 58.473 58.473 53.474 5.000 RESID 123 (A): H 8.305 8.305 8.623 -0.318 RESID 124 (S): N 122.264 122.264 112.349 9.915 RESID 124 (S): HA 4.384 4.384 4.602 -0.218 RESID 124 (S): CA 55.632 55.632 57.894 -2.261 RESID 124 (S): CB 60.925 60.925 64.641 -3.716 RESID 124 (S): H 8.353 8.353 7.895 0.458 RESID 125 (V): N 121.433 121.433 121.443 -0.010 RESID 125 (V): HA 4.073 4.073 4.586 -0.513 RESID 125 (V): C 173.240 173.240 174.494 -1.254 RESID 125 (V): CA 59.588 59.588 62.450 -2.861 RESID 125 (V): CB 30.198 30.198 33.763 -3.565 RESID 125 (V): H 8.014 8.014 8.680 -0.666 RESID 126 (A): N 127.185 127.185 129.690 -2.505 RESID 126 (A): HA 4.278 4.278 4.790 -0.512 RESID 126 (A): C 175.118 175.118 176.187 -1.069 RESID 126 (A): CA 49.919 49.919 52.059 -2.140 RESID 126 (A): CB 16.532 16.532 20.621 -4.089 RESID 126 (A): H 8.277 8.277 8.334 -0.057 RESID 127 (S): N 115.148 115.148 116.102 -0.954 RESID 127 (S): HA 4.420 4.420 4.472 -0.052 RESID 127 (S): C 172.168 172.168 173.916 -1.748 RESID 127 (S): CA 55.770 55.770 58.241 -2.471 RESID 127 (S): CB 58.992 58.992 63.658 -4.666 RESID 127 (S): H 8.249 8.249 8.500 -0.251 RESID 128 (T): N 115.498 115.498 118.812 -3.314 RESID 128 (T): C 171.392 171.392 173.831 -2.439 RESID 128 (T): CA 59.083 59.083 62.622 -3.539 RESID 128 (T): H 8.050 8.050 7.819 0.231 RESID 129 (A): N 126.543 126.543 128.504 -1.961 RESID 129 (A): HA 4.236 4.236 4.632 -0.396 RESID 129 (A): C 174.650 174.650 176.109 -1.459 RESID 129 (A): CA 49.794 49.794 51.647 -1.853 RESID 129 (A): CB 16.538 16.538 20.592 -4.054 RESID 129 (A): H 8.160 8.160 8.247 -0.087 RESID 130 (I): N 120.371 120.371 120.643 -0.272 RESID 130 (I): HA 4.099 4.099 4.256 -0.157 RESID 130 (I): C 173.651 173.651 175.420 -1.769 RESID 130 (I): CA 58.513 58.513 61.613 -3.100 RESID 130 (I): CB 36.091 36.091 39.111 -3.020 RESID 130 (I): H 8.043 8.043 8.429 -0.386 N HA C CA CB H RESID 5 (V): -0.423 -0.627 -1.648 -2.170 -3.969 -0.409 RESID 6 (L): -1.543 -1.013 -0.797 -1.569 -5.343 -0.435 RESID 7 (A): 0.000 -0.960 -0.771 -1.555 -4.891 -0.369 RESID 8 (S): 2.132 -0.389 -1.473 -2.106 -4.063 -0.719 RESID 9 (Q): 1.268 -0.709 -1.250 -1.673 -2.990 -0.352 RESID 10 (A): 2.280 -0.718 -0.674 -1.159 -4.627 -0.480 RESID 11 (L): 0.616 -0.472 -1.118 -1.658 -3.945 -0.212 RESID 12 (S): 2.041 ----- -1.219 -2.333 -8.803 -0.281 RESID 13 (Q): 0.479 -0.691 ----- -0.836 ----- -0.463 RESID 14 (G): 0.572 ----- ----- -1.888 ----- 0.115 RESID 15 (S): 0.166 -0.514 ----- -1.947 -5.808 -0.003 RESID 16 (E): -1.373 -0.064 ----- -3.496 5.479 -0.150 RESID 17 (P): ----- ----- ----- 1.585 ----- ----- RESID 22 (A): 1.118 -0.322 ----- -2.236 -2.404 -0.124 RESID 23 (N): -0.247 -0.197 -1.684 -2.783 -4.582 -0.103 RESID 24 (D): -3.995 0.056 ----- -4.210 -0.304 -0.203 RESID 25 (T): -0.244 0.597 ----- -1.649 -3.817 -0.069 RESID 26 (I): 5.253 0.072 -2.722 -2.262 -1.649 0.839 RESID 27 (I): 3.144 0.200 -2.372 -1.902 -4.324 1.450 RESID 28 (L): 3.541 0.066 -3.344 -2.755 -4.311 0.402 RESID 29 (R): -0.367 0.044 -3.109 -1.973 -1.747 0.886 RESID 30 (N): -2.880 -0.047 -1.429 -2.397 -1.909 -0.494 RESID 31 (L): -6.669 -0.663 -0.373 -1.386 -5.808 0.116 RESID 32 (N): 0.349 -0.668 ----- -2.529 -2.328 1.465 RESID 33 (P): ----- -0.005 ----- -3.606 -1.678 ----- RESID 34 (H): -2.730 -0.254 ----- -3.039 -4.460 0.363 RESID 35 (S): 1.817 0.251 ----- ----- -3.806 0.417 RESID 36 (T): 3.415 -0.236 ----- -3.346 -1.360 0.350 RESID 37 (M): -2.136 -0.127 ----- -3.028 -3.493 0.016 RESID 38 (D): -2.526 -0.203 ----- -2.123 -1.839 -0.781 RESID 39 (S): 2.529 0.052 -1.040 -2.611 -1.387 0.301 RESID 40 (I): 2.963 -0.461 -3.431 -0.716 -2.821 0.257 RESID 41 (L): -2.585 -0.072 -0.823 -2.452 -2.831 1.017 RESID 42 (G): 0.015 ----- -1.621 -2.248 ----- 0.065 RESID 43 (A): -0.037 0.108 -1.994 -2.987 -2.346 -0.202 RESID 44 (L): -4.957 -0.157 -4.786 -1.271 -0.353 -0.227 RESID 45 (A): -1.546 0.237 ----- -2.927 -2.123 -0.642 RESID 46 (P): ----- -0.264 ----- -2.228 -3.613 ----- RESID 47 (Y): -4.662 -0.215 ----- -2.333 -1.083 0.251 RESID 48 (A): 0.171 -0.370 -3.320 -1.496 -2.079 0.748 RESID 49 (V): 1.040 -0.522 -1.870 -1.623 -2.938 -0.195 RESID 50 (L): 5.677 -0.393 -2.391 -2.864 -1.786 0.214 RESID 51 (S): 0.545 -0.119 -2.568 -2.921 -2.551 -0.439 RESID 52 (S): 0.848 0.067 -2.243 -1.537 -3.384 0.278 RESID 53 (S): -1.758 0.077 ----- -3.015 -3.049 -0.242 RESID 54 (N): -3.079 0.288 -4.916 -3.222 -0.120 0.303 RESID 55 (V): -2.524 0.764 -4.016 -4.661 0.528 0.131 RESID 56 (R): -3.362 0.232 -2.568 -2.800 -2.115 0.482 RESID 57 (V): 0.287 -0.337 -2.176 -1.492 -3.932 0.233 RESID 58 (I): -0.743 0.002 -2.675 -3.059 -3.420 -1.157 RESID 59 (K): 1.191 -0.049 -2.300 -1.978 -2.712 0.376 RESID 60 (D): 1.445 -0.077 -2.149 -3.668 -1.666 -0.025 RESID 61 (K): 2.103 -0.329 -2.549 -2.256 -2.661 0.108 RESID 62 (Q): -2.049 0.136 -2.136 -2.740 -2.608 -0.428 RESID 63 (T): -2.583 -0.281 ----- -0.951 -2.929 -0.361 RESID 64 (Q): -5.464 -0.817 -2.501 -0.488 -4.603 -0.336 RESID 65 (L): -0.900 -0.385 -1.338 -2.058 -6.087 -0.075 RESID 66 (N): -0.976 0.042 -3.934 -2.837 -2.883 0.654 RESID 67 (R): -3.085 -0.367 ----- -2.171 -2.643 0.157 RESID 68 (G): 1.996 ----- ----- -2.198 ----- 0.777 RESID 69 (F): -2.151 0.346 -2.570 -3.200 -1.538 -0.758 RESID 70 (A): -0.164 0.647 -2.696 -4.123 -0.589 0.709 RESID 71 (F): 0.424 0.121 -1.814 -3.947 -4.896 0.312 RESID 72 (I): 1.942 0.361 ----- -3.696 -4.331 0.347 RESID 73 (Q): 0.796 0.856 ----- -4.503 -1.214 0.780 RESID 74 (L): 1.562 0.102 ----- -3.694 -0.770 0.128 RESID 75 (S): ----- -0.565 ----- -1.218 -3.970 ----- RESID 76 (T): -1.171 -0.158 -1.838 -1.450 -2.672 0.065 RESID 77 (I): 1.099 -0.005 -1.644 -2.850 -2.227 -0.044 RESID 78 (E): 1.629 -0.011 -1.615 -2.867 -1.937 -0.490 RESID 79 (A): 0.550 -0.276 -3.496 -2.487 -3.028 1.002 RESID 80 (A): 0.059 -0.263 -0.055 -1.443 -3.027 -0.191 RESID 81 (Q): 0.458 -0.345 ----- -0.446 -3.830 0.109 RESID 82 (L): -4.157 0.073 -2.821 -2.889 -3.566 -0.133 RESID 83 (L): 0.339 -0.203 -3.033 -1.967 -2.655 0.871 RESID 84 (Q): -2.601 -0.075 -2.579 -2.523 -2.908 -0.367 RESID 85 (I): -2.081 0.029 ----- -3.188 -1.730 0.185 RESID 86 (L): -1.192 -0.281 -1.663 -2.998 -1.772 0.246 RESID 87 (Q): -0.809 -0.165 -2.914 -1.514 -2.406 0.850 RESID 88 (A): -1.226 0.023 -2.716 -4.321 -3.206 -0.688 RESID 89 (L): 4.094 -0.830 -0.319 -1.004 -4.059 -0.546 RESID 90 (H): 0.385 -0.488 ----- -3.075 -2.109 -0.107 RESID 91 (P): ----- -0.365 ----- -0.918 -2.521 ----- RESID 92 (P): ----- 0.347 ----- -3.588 -1.918 ----- RESID 93 (L): 0.980 -0.654 ----- -1.308 -4.808 0.709 RESID 94 (T): ----- 0.475 ----- -4.253 -0.509 ----- RESID 95 (I): -3.512 0.191 ----- -4.046 -1.368 -0.092 RESID 96 (D): 3.774 0.084 ----- -2.057 -3.154 0.898 RESID 97 (G): -3.289 ----- -2.487 -2.776 ----- 0.351 RESID 98 (K): 0.875 -0.119 -2.595 -4.100 -3.557 -0.553 RESID 99 (T): 8.213 -0.161 -1.818 0.861 -5.343 0.395 RESID 100 (I): 9.640 -0.232 -3.093 -3.012 -2.836 0.197 RESID 101 (N): -1.372 0.219 -4.200 -3.600 -1.564 -0.554 RESID 102 (V): 1.784 0.741 0.452 -4.360 -1.890 0.037 RESID 103 (E): -2.863 -0.099 ----- -4.084 -2.080 -0.049 RESID 104 (F): 4.536 0.034 -0.724 1.073 -3.365 -0.065 RESID 105 (A): 4.032 -0.255 -3.143 -2.206 -2.169 0.006 RESID 106 (K): -0.261 -0.083 -1.683 -2.923 -3.264 0.664 RESID 107 (G): 5.386 ----- -2.030 -3.162 ----- 0.429 RESID 108 (S): -1.799 -0.548 -1.004 -1.718 ----- 0.166 RESID 109 (K): 4.813 -0.530 -2.608 -2.217 -1.541 -0.192 RESID 110 (R): 15.589 0.047 -3.002 -3.474 1.736 ----- RESID 111 (D): 1.150 -0.095 -1.323 -2.400 -1.436 0.234 RESID 112 (M): ----- -0.306 ----- -2.162 -3.702 ----- RESID 113 (A): -3.319 -1.023 -0.711 -1.755 -4.809 -0.533 RESID 114 (S): 0.156 -0.329 ----- -1.874 -3.642 -0.197 RESID 119 (R): -0.027 -0.438 -0.481 -2.151 -1.746 -0.561 RESID 120 (I): 0.383 -0.462 -1.010 -1.409 -3.875 -0.049 RESID 121 (S): 1.908 -0.348 -2.820 -2.922 -1.283 -0.314 RESID 123 (A): -3.474 -0.106 ----- 5.000 ----- -0.318 RESID 124 (S): 9.915 -0.218 ----- -2.261 -3.716 0.458 RESID 125 (V): -0.010 -0.513 -1.254 -2.861 -3.565 -0.666 RESID 126 (A): -2.505 -0.512 -1.069 -2.140 -4.089 -0.057 RESID 127 (S): -0.954 -0.052 -1.748 -2.471 -4.666 -0.251 RESID 128 (T): -3.314 ----- -2.439 -3.539 ----- 0.231 RESID 129 (A): -1.961 -0.396 -1.459 -1.853 -4.054 -0.087 RESID 130 (I): -0.272 -0.157 -1.769 -3.100 -3.020 -0.386 DATA CS_STAT_INFO N RMS: 3.219 ppm Count: 110 Average Difference: -0.246 +/- 3.224 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 109 Average Difference: 0.163 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 2.310 ppm Count: 78 Average Difference: 2.055 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 2.663 ppm Count: 117 Average Difference: 2.334 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 3.293 ppm Count: 107 Average Difference: 2.815 +/- 1.717 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 109 Average Difference: -0.045 +/- 0.485 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.117 110.117 109.088 1.029 RESID 4 (G): C 171.413 171.413 173.231 -1.818 RESID 4 (G): CA 42.667 42.667 45.392 -2.724 RESID 4 (G): H 8.391 8.391 8.442 -0.051 RESID 5 (V): N 119.501 119.501 122.702 -3.201 RESID 5 (V): HA 4.018 4.018 4.435 -0.417 RESID 5 (V): C 173.738 173.738 175.309 -1.571 RESID 5 (V): CA 59.923 59.923 61.959 -2.036 RESID 5 (V): CB 30.111 30.111 34.165 -4.054 RESID 5 (V): H 7.951 7.951 7.786 0.165 RESID 6 (L): N 125.484 125.484 122.445 3.039 RESID 6 (L): HA 4.280 4.280 4.763 -0.483 RESID 6 (L): C 174.708 174.708 176.819 -2.111 RESID 6 (L): CA 52.535 52.535 55.292 -2.757 RESID 6 (L): CB 39.586 39.586 41.468 -1.882 RESID 6 (L): H 8.248 8.248 8.288 -0.040 RESID 7 (A): N 124.939 124.939 123.304 1.635 RESID 7 (A): HA 4.234 4.234 4.733 -0.499 RESID 7 (A): C 174.865 174.865 177.091 -2.226 RESID 7 (A): CA 50.136 50.136 51.812 -1.676 RESID 7 (A): CB 16.500 16.500 20.373 -3.873 RESID 7 (A): H 8.241 8.241 7.981 0.260 RESID 8 (S): N 117.901 117.901 115.040 2.861 RESID 8 (S): HA 4.377 4.377 4.607 -0.230 RESID 8 (S): C 172.221 172.221 173.239 -1.018 RESID 8 (S): CA 56.008 56.008 58.350 -2.342 RESID 8 (S): CB 61.008 61.008 63.219 -2.211 RESID 8 (S): H 8.347 8.347 8.240 0.107 RESID 9 (Q): N 122.019 122.019 125.127 -3.108 RESID 9 (Q): HA 4.302 4.302 4.569 -0.267 RESID 9 (Q): C 173.160 173.160 174.767 -1.607 RESID 9 (Q): CA 53.470 53.470 55.819 -2.349 RESID 9 (Q): CB 26.663 26.663 30.220 -3.557 RESID 9 (Q): H 8.240 8.240 8.595 -0.355 RESID 10 (A): N 124.490 124.490 127.619 -3.129 RESID 10 (A): HA 4.238 4.238 4.664 -0.426 RESID 10 (A): C 175.142 175.142 176.251 -1.109 RESID 10 (A): CA 50.121 50.121 51.735 -1.614 RESID 10 (A): CB 16.322 16.322 19.715 -3.393 RESID 10 (A): H 8.132 8.132 8.534 -0.402 RESID 11 (L): N 120.785 120.785 120.871 -0.086 RESID 11 (L): HA 4.278 4.278 4.918 -0.640 RESID 11 (L): C 174.929 174.929 175.971 -1.042 RESID 11 (L): CA 52.612 52.612 54.552 -1.940 RESID 11 (L): CB 39.647 39.647 44.595 -4.948 RESID 11 (L): H 8.088 8.088 8.714 -0.626 RESID 12 (S): N 116.121 116.121 116.892 -0.771 RESID 12 (S): C 171.977 171.977 173.117 -1.140 RESID 12 (S): CA 55.621 55.621 58.234 -2.614 RESID 12 (S): CB 56.041 56.041 64.526 -8.485 RESID 12 (S): H 8.170 8.170 8.487 -0.317 RESID 13 (Q): N 122.139 122.139 119.828 2.311 RESID 13 (Q): HA 4.312 4.312 4.881 -0.569 RESID 13 (Q): CA 54.059 54.059 55.521 -1.462 RESID 13 (Q): H 8.368 8.368 8.366 0.002 RESID 14 (G): N 109.259 109.259 110.650 -1.391 RESID 14 (G): CA 42.970 42.970 44.508 -1.538 RESID 14 (G): H 8.378 8.378 8.639 -0.261 RESID 15 (S): N 115.486 115.486 114.186 1.300 RESID 15 (S): HA 4.378 4.378 4.587 -0.209 RESID 15 (S): CA 55.853 55.853 57.991 -2.138 RESID 15 (S): CB 59.406 59.406 64.236 -4.830 RESID 15 (S): H 8.085 8.085 8.044 0.041 RESID 16 (E): N 120.501 120.501 122.995 -2.494 RESID 16 (E): HA 4.664 4.664 4.674 -0.010 RESID 16 (E): CA 50.628 50.628 54.535 -3.908 RESID 16 (E): CB 36.442 36.442 29.681 6.761 RESID 16 (E): H 8.376 8.376 8.343 0.033 RESID 17 (P): CA 65.700 65.700 62.523 3.177 RESID 22 (A): N 124.130 124.130 122.427 1.703 RESID 22 (A): HA 4.178 4.178 4.225 -0.047 RESID 22 (A): CA 49.746 49.746 52.469 -2.723 RESID 22 (A): CB 16.789 16.789 18.554 -1.765 RESID 22 (A): H 8.096 8.096 8.197 -0.101 RESID 23 (N): N 117.516 117.516 120.389 -2.873 RESID 23 (N): HA 4.672 4.672 4.864 -0.192 RESID 23 (N): C 171.179 171.179 172.768 -1.589 RESID 23 (N): CA 50.084 50.084 52.135 -2.051 RESID 23 (N): CB 36.737 36.737 40.643 -3.906 RESID 23 (N): H 8.037 8.037 8.200 -0.163 RESID 24 (D): N 118.387 118.387 119.394 -1.007 RESID 24 (D): HA 4.676 4.676 5.049 -0.373 RESID 24 (D): CA 50.660 50.660 53.678 -3.018 RESID 24 (D): CB 40.670 40.670 41.590 -0.920 RESID 24 (D): H 8.198 8.198 8.490 -0.292 RESID 25 (T): N 114.224 114.224 116.534 -2.310 RESID 25 (T): HA 5.275 5.275 4.914 0.361 RESID 25 (T): CA 59.162 59.162 61.776 -2.614 RESID 25 (T): CB 68.849 68.849 72.433 -3.584 RESID 25 (T): H 8.090 8.090 8.419 -0.329 RESID 26 (I): N 126.637 126.637 123.465 3.172 RESID 26 (I): HA 4.650 4.650 4.609 0.041 RESID 26 (I): C 171.500 171.500 174.114 -2.614 RESID 26 (I): CA 56.930 56.930 61.009 -4.079 RESID 26 (I): CB 38.159 38.159 41.189 -3.030 RESID 26 (I): H 9.314 9.314 8.848 0.466 RESID 27 (I): N 126.764 126.764 123.002 3.762 RESID 27 (I): HA 4.955 4.955 5.041 -0.086 RESID 27 (I): C 171.462 171.462 173.875 -2.413 RESID 27 (I): CA 56.909 56.909 58.749 -1.840 RESID 27 (I): CB 38.397 38.397 42.490 -4.093 RESID 27 (I): H 9.280 9.280 8.370 0.910 RESID 28 (L): N 125.666 125.666 122.720 2.946 RESID 28 (L): HA 4.858 4.858 5.180 -0.322 RESID 28 (L): C 172.714 172.714 176.154 -3.440 RESID 28 (L): CA 50.153 50.153 52.649 -2.496 RESID 28 (L): CB 39.943 39.943 44.285 -4.342 RESID 28 (L): H 8.791 8.791 8.616 0.175 RESID 29 (R): N 119.656 119.656 119.481 0.175 RESID 29 (R): HA 5.023 5.023 4.815 0.208 RESID 29 (R): C 172.927 172.927 175.425 -2.498 RESID 29 (R): CA 51.933 51.933 54.323 -2.390 RESID 29 (R): CB 31.298 31.298 33.467 -2.169 RESID 29 (R): H 8.742 8.742 8.667 0.075 RESID 30 (N): N 115.104 115.104 117.140 -2.036 RESID 30 (N): HA 4.319 4.319 4.374 -0.055 RESID 30 (N): C 172.025 172.025 173.951 -1.926 RESID 30 (N): CA 51.550 51.550 53.922 -2.372 RESID 30 (N): CB 35.656 35.656 37.708 -2.052 RESID 30 (N): H 8.292 8.292 8.757 -0.465 RESID 31 (L): N 113.394 113.394 119.365 -5.971 RESID 31 (L): HA 3.915 3.915 4.597 -0.682 RESID 31 (L): C 175.815 175.815 175.409 0.406 RESID 31 (L): CA 52.148 52.148 53.405 -1.257 RESID 31 (L): CB 39.876 39.876 44.643 -4.767 RESID 31 (L): H 7.602 7.602 7.427 0.175 RESID 32 (N): N 123.357 123.357 115.198 8.159 RESID 32 (N): HA 4.476 4.476 5.014 -0.538 RESID 32 (N): CA 48.784 48.784 50.380 -1.596 RESID 32 (N): CB 36.284 36.284 38.429 -2.145 RESID 32 (N): H 9.816 9.816 8.022 1.794 RESID 33 (P): HA 4.339 4.339 4.304 0.035 RESID 33 (P): CA 61.514 61.514 65.144 -3.630 RESID 33 (P): CB 30.320 30.320 31.856 -1.536 RESID 34 (H): N 111.187 111.187 114.615 -3.428 RESID 34 (H): HA 4.402 4.402 4.648 -0.246 RESID 34 (H): CA 53.125 53.125 56.079 -2.954 RESID 34 (H): CB 25.760 25.760 29.555 -3.795 RESID 34 (H): H 8.856 8.856 8.415 0.441 RESID 35 (S): N 118.219 118.219 117.148 1.071 RESID 35 (S): HA 4.718 4.718 4.311 0.407 RESID 35 (S): CB 60.222 60.222 63.838 -3.616 RESID 35 (S): H 8.262 8.262 7.939 0.323 RESID 36 (T): N 114.157 114.157 117.063 -2.906 RESID 36 (T): HA 4.545 4.545 4.621 -0.076 RESID 36 (T): CA 56.508 56.508 60.799 -4.291 RESID 36 (T): CB 70.051 70.051 69.729 0.322 RESID 36 (T): H 8.451 8.451 8.171 0.280 RESID 37 (M): N 119.815 119.815 119.407 0.408 RESID 37 (M): HA 3.943 3.943 4.199 -0.256 RESID 37 (M): CA 56.204 56.204 58.489 -2.285 RESID 37 (M): CB 28.959 28.959 32.168 -3.209 RESID 37 (M): H 8.928 8.928 8.622 0.306 RESID 38 (D): N 115.357 115.357 119.260 -3.903 RESID 38 (D): HA 4.301 4.301 4.402 -0.101 RESID 38 (D): CA 54.750 54.750 57.173 -2.423 RESID 38 (D): CB 37.934 37.934 40.345 -2.411 RESID 38 (D): H 8.096 8.096 8.460 -0.364 RESID 39 (S): N 118.933 118.933 115.475 3.458 RESID 39 (S): HA 4.253 4.253 4.152 0.101 RESID 39 (S): C 174.818 174.818 176.557 -1.739 RESID 39 (S): CA 58.767 58.767 61.832 -3.065 RESID 39 (S): CB 61.631 61.631 63.123 -1.492 RESID 39 (S): H 8.088 8.088 7.610 0.478 RESID 40 (I): N 124.376 124.376 120.408 3.968 RESID 40 (I): HA 3.538 3.538 3.779 -0.241 RESID 40 (I): C 174.358 174.358 177.682 -3.324 RESID 40 (I): CA 62.936 62.936 64.418 -1.482 RESID 40 (I): CB 35.725 35.725 38.064 -2.339 RESID 40 (I): H 8.009 8.009 7.607 0.402 RESID 41 (L): N 117.914 117.914 120.349 -2.435 RESID 41 (L): HA 3.818 3.818 3.914 -0.096 RESID 41 (L): C 178.292 178.292 179.066 -0.774 RESID 41 (L): CA 55.496 55.496 58.038 -2.542 RESID 41 (L): CB 38.574 38.574 41.584 -3.010 RESID 41 (L): H 8.574 8.574 7.433 1.141 RESID 42 (G): N 105.053 105.053 105.000 0.053 RESID 42 (G): C 173.318 173.318 175.386 -2.068 RESID 42 (G): CA 44.283 44.283 46.517 -2.234 RESID 42 (G): H 8.207 8.207 8.544 -0.337 RESID 43 (A): N 122.411 122.411 122.450 -0.039 RESID 43 (A): HA 4.245 4.245 4.160 0.085 RESID 43 (A): C 176.200 176.200 177.899 -1.699 RESID 43 (A): CA 51.148 51.148 53.991 -2.843 RESID 43 (A): CB 17.381 17.381 19.322 -1.941 RESID 43 (A): H 7.571 7.571 7.582 -0.011 RESID 44 (L): N 113.121 113.121 115.894 -2.773 RESID 44 (L): HA 4.514 4.514 4.614 -0.100 RESID 44 (L): C 174.187 174.187 178.579 -4.392 RESID 44 (L): CA 52.247 52.247 54.568 -2.321 RESID 44 (L): CB 40.210 40.210 42.860 -2.650 RESID 44 (L): H 7.533 7.533 7.903 -0.370 RESID 45 (A): N 123.574 123.574 124.530 -0.956 RESID 45 (A): HA 4.313 4.313 4.003 0.310 RESID 45 (A): CA 53.187 53.187 56.800 -3.613 RESID 45 (A): CB 14.134 14.134 15.860 -1.726 RESID 45 (A): H 7.398 7.398 8.404 -1.006 RESID 46 (P): HA 4.043 4.043 4.226 -0.183 RESID 46 (P): CA 61.784 61.784 64.406 -2.622 RESID 46 (P): CB 27.999 27.999 31.351 -3.352 RESID 47 (Y): N 114.404 114.404 117.277 -2.873 RESID 47 (Y): HA 4.527 4.527 4.677 -0.150 RESID 47 (Y): CA 54.406 54.406 56.728 -2.322 RESID 47 (Y): CB 37.537 37.537 38.046 -0.509 RESID 47 (Y): H 7.897 7.897 7.842 0.055 RESID 48 (A): N 119.845 119.845 120.600 -0.755 RESID 48 (A): HA 4.360 4.360 4.633 -0.273 RESID 48 (A): C 171.938 171.938 174.893 -2.955 RESID 48 (A): CA 49.129 49.129 50.977 -1.848 RESID 48 (A): CB 19.614 19.614 21.515 -1.901 RESID 48 (A): H 8.083 8.083 7.348 0.735 RESID 49 (V): N 122.528 122.528 119.875 2.653 RESID 49 (V): HA 3.904 3.904 4.374 -0.470 RESID 49 (V): C 172.490 172.490 174.584 -2.094 RESID 49 (V): CA 60.373 60.373 62.555 -2.182 RESID 49 (V): CB 28.257 28.257 31.532 -3.275 RESID 49 (V): H 8.414 8.414 8.370 0.043 RESID 50 (L): N 127.924 127.924 123.727 4.197 RESID 50 (L): HA 4.650 4.650 4.912 -0.262 RESID 50 (L): C 172.488 172.488 175.071 -2.583 RESID 50 (L): CA 50.523 50.523 54.025 -3.502 RESID 50 (L): CB 42.647 42.647 43.867 -1.220 RESID 50 (L): H 7.904 7.904 7.933 -0.029 RESID 51 (S): N 114.999 114.999 113.415 1.584 RESID 51 (S): HA 4.783 4.783 4.914 -0.131 RESID 51 (S): C 172.827 172.827 174.645 -1.818 RESID 51 (S): CA 53.708 53.708 57.873 -4.165 RESID 51 (S): CB 63.424 63.424 66.189 -2.765 RESID 51 (S): H 8.623 8.623 8.316 0.307 RESID 52 (S): N 118.355 118.355 117.126 1.229 RESID 52 (S): HA 4.301 4.301 4.159 0.142 RESID 52 (S): C 173.242 173.242 175.789 -2.547 RESID 52 (S): CA 58.709 58.709 60.877 -2.168 RESID 52 (S): CB 59.826 59.826 62.943 -3.116 RESID 52 (S): H 9.117 9.117 8.600 0.517 RESID 53 (S): N 114.926 114.926 114.766 0.160 RESID 53 (S): HA 4.292 4.292 4.307 -0.015 RESID 53 (S): CA 57.882 57.882 60.627 -2.745 RESID 53 (S): CB 60.220 60.220 63.190 -2.970 RESID 53 (S): H 8.014 8.014 8.142 -0.128 RESID 54 (N): N 116.432 116.432 118.288 -1.856 RESID 54 (N): HA 4.914 4.914 4.662 0.252 RESID 54 (N): C 170.744 170.744 175.480 -4.736 RESID 54 (N): CA 52.054 52.054 55.486 -3.432 RESID 54 (N): CB 38.952 38.952 39.282 -0.330 RESID 54 (N): H 7.996 7.996 7.929 0.067 RESID 55 (V): N 118.877 118.877 121.675 -2.798 RESID 55 (V): HA 4.891 4.891 3.957 0.934 RESID 55 (V): C 171.238 171.238 175.118 -3.880 RESID 55 (V): CA 58.709 58.709 63.348 -4.639 RESID 55 (V): CB 31.652 31.652 30.395 1.257 RESID 55 (V): H 7.421 7.421 7.302 0.119 RESID 56 (R): N 125.757 125.757 128.537 -2.780 RESID 56 (R): HA 4.708 4.708 4.413 0.295 RESID 56 (R): C 172.321 172.321 174.860 -2.539 RESID 56 (R): CA 51.878 51.878 55.130 -3.252 RESID 56 (R): CB 30.211 30.211 30.914 -0.703 RESID 56 (R): H 9.011 9.011 8.432 0.579 RESID 57 (V): N 125.646 125.646 128.368 -2.722 RESID 57 (V): HA 3.878 3.878 3.951 -0.073 RESID 57 (V): C 172.129 172.129 175.380 -3.251 RESID 57 (V): CA 59.043 59.043 62.226 -3.183 RESID 57 (V): CB 30.019 30.019 32.102 -2.083 RESID 57 (V): H 8.794 8.794 8.229 0.565 RESID 58 (I): N 127.547 127.547 128.946 -1.399 RESID 58 (I): HA 4.049 4.049 4.091 -0.042 RESID 58 (I): C 172.672 172.672 175.540 -2.868 RESID 58 (I): CA 57.246 57.246 59.903 -2.656 RESID 58 (I): CB 32.839 32.839 37.572 -4.734 RESID 58 (I): H 7.259 7.259 7.956 -0.697 RESID 59 (K): N 127.231 127.231 123.488 3.743 RESID 59 (K): HA 4.532 4.532 4.626 -0.094 RESID 59 (K): C 173.119 173.119 175.058 -1.939 RESID 59 (K): CA 52.444 52.444 54.627 -2.183 RESID 59 (K): CB 32.374 32.374 35.757 -3.383 RESID 59 (K): H 8.571 8.571 8.022 0.549 RESID 60 (D): N 123.232 123.232 120.307 2.925 RESID 60 (D): HA 4.496 4.496 4.767 -0.271 RESID 60 (D): C 174.118 174.118 175.643 -1.525 RESID 60 (D): CA 50.786 50.786 52.993 -2.207 RESID 60 (D): CB 40.058 40.058 42.371 -2.313 RESID 60 (D): H 8.527 8.527 8.431 0.096 RESID 61 (K): N 125.977 125.977 120.281 5.696 RESID 61 (K): HA 3.918 3.918 4.322 -0.404 RESID 61 (K): C 174.696 174.696 177.067 -2.371 RESID 61 (K): CA 56.017 56.017 57.467 -1.450 RESID 61 (K): CB 29.813 29.813 32.867 -3.054 RESID 61 (K): H 8.770 8.770 8.529 0.241 RESID 62 (Q): N 116.732 116.732 118.495 -1.763 RESID 62 (Q): HA 4.252 4.252 4.232 0.020 RESID 62 (Q): C 174.793 174.793 175.730 -0.937 RESID 62 (Q): CA 55.001 55.001 57.011 -2.010 RESID 62 (Q): CB 26.516 26.516 29.466 -2.950 RESID 62 (Q): H 8.538 8.538 8.263 0.275 RESID 63 (T): N 108.519 108.519 107.215 1.304 RESID 63 (T): HA 4.265 4.265 4.503 -0.238 RESID 63 (T): CA 59.302 59.302 59.591 -0.289 RESID 63 (T): CB 67.891 67.891 70.974 -3.083 RESID 63 (T): H 7.882 7.882 7.406 0.476 RESID 64 (Q): N 113.890 113.890 118.685 -4.795 RESID 64 (Q): HA 3.829 3.829 4.624 -0.795 RESID 64 (Q): C 172.129 172.129 174.819 -2.690 RESID 64 (Q): CA 54.560 54.560 54.823 -0.263 RESID 64 (Q): CB 23.812 23.812 28.709 -4.897 RESID 64 (Q): H 8.188 8.188 8.452 -0.264 RESID 65 (L): N 119.516 119.516 119.946 -0.430 RESID 65 (L): HA 4.463 4.463 4.562 -0.099 RESID 65 (L): C 174.174 174.174 175.815 -1.641 RESID 65 (L): CA 51.024 51.024 53.453 -2.429 RESID 65 (L): CB 39.608 39.608 44.830 -5.222 RESID 65 (L): H 7.682 7.682 7.208 0.474 RESID 66 (N): N 117.776 117.776 117.964 -0.188 RESID 66 (N): HA 4.958 4.958 4.864 0.094 RESID 66 (N): C 171.913 171.913 176.223 -4.310 RESID 66 (N): CA 50.440 50.440 53.441 -3.001 RESID 66 (N): CB 36.771 36.771 38.980 -2.209 RESID 66 (N): H 8.771 8.771 8.205 0.566 RESID 67 (R): N 117.508 117.508 120.657 -3.149 RESID 67 (R): HA 4.193 4.193 4.521 -0.328 RESID 67 (R): CA 53.615 53.615 55.920 -2.305 RESID 67 (R): CB 28.137 28.137 30.267 -2.130 RESID 67 (R): H 8.313 8.313 8.512 -0.199 RESID 68 (G): N 107.904 107.904 108.010 -0.106 RESID 68 (G): CA 42.842 42.842 45.484 -2.642 RESID 68 (G): H 9.437 9.437 8.693 0.744 RESID 69 (F): N 113.804 113.804 114.594 -0.790 RESID 69 (F): HA 5.754 5.754 5.368 0.386 RESID 69 (F): C 170.151 170.151 172.650 -2.499 RESID 69 (F): CA 51.625 51.625 54.964 -3.339 RESID 69 (F): CB 39.587 39.587 41.053 -1.466 RESID 69 (F): H 6.750 6.750 7.405 -0.655 RESID 70 (A): N 118.965 118.965 119.109 -0.144 RESID 70 (A): HA 4.807 4.807 4.144 0.663 RESID 70 (A): C 171.693 171.693 174.443 -2.750 RESID 70 (A): CA 47.155 47.155 51.194 -4.039 RESID 70 (A): CB 21.153 21.153 21.945 -0.792 RESID 70 (A): H 8.526 8.526 7.945 0.581 RESID 71 (F): N 117.469 117.469 117.522 -0.053 RESID 71 (F): HA 5.537 5.537 5.598 -0.061 RESID 71 (F): C 172.630 172.630 174.767 -2.137 RESID 71 (F): CA 52.609 52.609 55.988 -3.379 RESID 71 (F): CB 39.675 39.675 44.127 -4.452 RESID 71 (F): H 8.824 8.824 8.810 0.014 RESID 72 (I): N 122.867 122.867 120.974 1.893 RESID 72 (I): HA 5.022 5.022 4.810 0.212 RESID 72 (I): CA 56.881 56.881 60.316 -3.435 RESID 72 (I): CB 37.031 37.031 41.361 -4.330 RESID 72 (I): H 9.555 9.555 9.257 0.298 RESID 73 (Q): N 128.422 128.422 127.047 1.375 RESID 73 (Q): HA 5.170 5.170 4.189 0.981 RESID 73 (Q): CA 52.252 52.252 57.148 -4.896 RESID 73 (Q): CB 28.291 28.291 29.338 -1.047 RESID 73 (Q): H 8.964 8.964 8.419 0.545 RESID 74 (L): N 126.707 126.707 125.260 1.447 RESID 74 (L): HA 4.789 4.789 4.658 0.131 RESID 74 (L): CA 50.617 50.617 53.501 -2.884 RESID 74 (L): CB 44.885 44.885 45.644 -0.759 RESID 74 (L): H 8.420 8.420 8.455 -0.035 RESID 75 (S): HA 4.284 4.284 4.708 -0.424 RESID 75 (S): CA 55.390 55.390 57.828 -2.438 RESID 75 (S): CB 61.275 61.275 64.893 -3.618 RESID 76 (T): N 116.193 116.193 117.523 -1.330 RESID 76 (T): HA 3.994 3.994 4.257 -0.263 RESID 76 (T): C 174.630 174.630 176.447 -1.817 RESID 76 (T): CA 64.225 64.225 66.354 -2.129 RESID 76 (T): CB 66.003 66.003 68.530 -2.527 RESID 76 (T): H 8.614 8.614 8.714 -0.100 RESID 77 (I): N 120.400 120.400 120.967 -0.567 RESID 77 (I): HA 3.911 3.911 3.912 -0.001 RESID 77 (I): C 175.577 175.577 177.329 -1.752 RESID 77 (I): CA 61.264 61.264 64.405 -3.141 RESID 77 (I): CB 35.379 35.379 37.544 -2.165 RESID 77 (I): H 8.044 8.044 8.212 -0.168 RESID 78 (E): N 120.562 120.562 119.814 0.748 RESID 78 (E): HA 4.062 4.062 3.966 0.096 RESID 78 (E): C 176.596 176.596 178.425 -1.829 RESID 78 (E): CA 56.355 56.355 59.738 -3.383 RESID 78 (E): CB 27.668 27.668 28.849 -1.181 RESID 78 (E): H 7.548 7.548 8.213 -0.665 RESID 79 (A): N 122.789 122.789 121.593 1.196 RESID 79 (A): HA 3.923 3.923 3.960 -0.037 RESID 79 (A): C 175.736 175.736 178.953 -3.217 RESID 79 (A): CA 52.649 52.649 54.894 -2.245 RESID 79 (A): CB 15.305 15.305 18.095 -2.790 RESID 79 (A): H 9.279 9.279 8.393 0.886 RESID 80 (A): N 118.643 118.643 121.000 -2.357 RESID 80 (A): HA 4.001 4.001 3.591 0.410 RESID 80 (A): C 177.943 177.943 179.466 -1.523 RESID 80 (A): CA 52.521 52.521 54.898 -2.377 RESID 80 (A): CB 15.281 15.281 18.580 -3.299 RESID 80 (A): H 7.688 7.688 7.340 0.348 RESID 81 (Q): N 116.877 116.877 117.843 -0.966 RESID 81 (Q): HA 4.015 4.015 4.001 0.014 RESID 81 (Q): CA 55.760 55.760 58.382 -2.622 RESID 81 (Q): CB 25.786 25.786 28.349 -2.563 RESID 81 (Q): H 7.593 7.593 8.308 -0.715 RESID 82 (L): N 119.946 119.946 121.332 -1.386 RESID 82 (L): HA 4.121 4.121 3.920 0.201 RESID 82 (L): C 175.358 175.358 178.889 -3.531 RESID 82 (L): CA 54.781 54.781 57.080 -2.299 RESID 82 (L): CB 38.240 38.240 41.624 -3.384 RESID 82 (L): H 8.258 8.258 7.546 0.712 RESID 83 (L): N 119.288 119.288 119.775 -0.487 RESID 83 (L): HA 3.585 3.585 3.784 -0.199 RESID 83 (L): C 175.365 175.365 178.148 -2.783 RESID 83 (L): CA 56.142 56.142 58.376 -2.234 RESID 83 (L): CB 38.875 38.875 41.524 -2.649 RESID 83 (L): H 8.407 8.407 7.823 0.584 RESID 84 (Q): N 115.391 115.391 117.509 -2.118 RESID 84 (Q): HA 3.878 3.878 4.104 -0.226 RESID 84 (Q): C 176.472 176.472 177.594 -1.122 RESID 84 (Q): CA 56.142 56.142 58.384 -2.242 RESID 84 (Q): CB 25.733 25.733 28.453 -2.720 RESID 84 (Q): H 7.347 7.347 7.717 -0.370 RESID 85 (I): N 119.593 119.593 118.916 0.677 RESID 85 (I): HA 3.607 3.607 3.870 -0.263 RESID 85 (I): CA 61.779 61.779 63.217 -1.438 RESID 85 (I): CB 35.948 35.948 38.530 -2.582 RESID 85 (I): H 7.650 7.650 7.773 -0.123 RESID 86 (L): N 116.537 116.537 121.500 -4.963 RESID 86 (L): HA 3.757 3.757 3.950 -0.193 RESID 86 (L): C 177.610 177.610 179.163 -1.553 RESID 86 (L): CA 54.521 54.521 58.148 -3.627 RESID 86 (L): CB 39.226 39.226 41.226 -2.000 RESID 86 (L): H 8.410 8.410 8.352 0.058 RESID 87 (Q): N 115.959 115.959 117.472 -1.513 RESID 87 (Q): HA 4.009 4.009 4.052 -0.043 RESID 87 (Q): C 174.156 174.156 177.324 -3.168 RESID 87 (Q): CA 55.735 55.735 58.193 -2.458 RESID 87 (Q): CB 25.516 25.516 28.490 -2.974 RESID 87 (Q): H 8.406 8.406 8.029 0.377 RESID 88 (A): N 120.044 120.044 120.176 -0.132 RESID 88 (A): HA 4.338 4.338 4.430 -0.092 RESID 88 (A): C 174.373 174.373 176.309 -1.936 RESID 88 (A): CA 48.933 48.933 52.091 -3.158 RESID 88 (A): CB 16.681 16.681 20.021 -3.340 RESID 88 (A): H 7.110 7.110 7.617 -0.507 RESID 89 (L): N 119.696 119.696 114.754 4.942 RESID 89 (L): HA 3.929 3.929 4.851 -0.922 RESID 89 (L): C 175.387 175.387 174.378 1.009 RESID 89 (L): CA 53.364 53.364 54.699 -1.335 RESID 89 (L): CB 39.775 39.775 44.075 -4.300 RESID 89 (L): H 6.693 6.693 7.424 -0.731 RESID 90 (H): N 120.136 120.136 116.691 3.445 RESID 90 (H): HA 4.419 4.419 4.894 -0.475 RESID 90 (H): CA 50.226 50.226 54.163 -3.937 RESID 90 (H): CB 27.853 27.853 31.729 -3.876 RESID 90 (H): H 8.299 8.299 8.422 -0.123 RESID 91 (P): HA 4.367 4.367 4.714 -0.347 RESID 91 (P): CA 60.550 60.550 61.453 -0.903 RESID 91 (P): CB 29.416 29.416 31.564 -2.148 RESID 92 (P): HA 4.815 4.815 4.360 0.455 RESID 92 (P): CA 59.812 59.812 63.617 -3.805 RESID 92 (P): CB 30.119 30.119 32.059 -1.940 RESID 93 (L): N 121.469 121.469 122.183 -0.714 RESID 93 (L): HA 3.954 3.954 4.470 -0.516 RESID 93 (L): CA 53.500 53.500 55.060 -1.560 RESID 93 (L): CB 39.889 39.889 41.288 -1.399 RESID 93 (L): H 8.404 8.404 8.006 0.398 RESID 94 (T): HA 5.276 5.276 4.674 0.602 RESID 94 (T): CA 57.077 57.077 61.194 -4.117 RESID 94 (T): CB 69.076 69.076 68.542 0.534 RESID 95 (I): N 121.239 121.239 124.878 -3.639 RESID 95 (I): HA 4.184 4.184 3.979 0.205 RESID 95 (I): CA 58.054 58.054 61.302 -3.248 RESID 95 (I): CB 37.534 37.534 38.871 -1.337 RESID 95 (I): H 8.317 8.317 8.464 -0.147 RESID 96 (D): N 130.909 130.909 128.638 2.271 RESID 96 (D): HA 4.292 4.292 4.186 0.106 RESID 96 (D): CA 53.001 53.001 55.150 -2.149 RESID 96 (D): CB 37.114 37.114 39.909 -2.795 RESID 96 (D): H 9.837 9.837 9.047 0.790 RESID 97 (G): N 102.578 102.578 103.733 -1.155 RESID 97 (G): C 170.992 170.992 174.632 -3.640 RESID 97 (G): CA 42.754 42.754 45.710 -2.956 RESID 97 (G): H 8.638 8.638 8.001 0.637 RESID 98 (K): N 120.330 120.330 122.916 -2.586 RESID 98 (K): HA 4.629 4.629 4.481 0.148 RESID 98 (K): C 172.675 172.675 176.411 -3.736 RESID 98 (K): CA 50.304 50.304 54.700 -4.396 RESID 98 (K): CB 31.136 31.136 31.157 -0.021 RESID 98 (K): H 7.440 7.440 8.032 -0.592 RESID 99 (T): N 119.612 119.612 117.046 2.566 RESID 99 (T): HA 4.356 4.356 4.345 0.011 RESID 99 (T): C 171.511 171.511 174.186 -2.675 RESID 99 (T): CA 60.382 60.382 61.500 -1.118 RESID 99 (T): CB 65.967 65.967 69.477 -3.510 RESID 99 (T): H 8.626 8.626 7.946 0.680 RESID 100 (I): N 129.389 129.389 123.462 5.927 RESID 100 (I): HA 4.358 4.358 4.320 0.038 RESID 100 (I): C 172.710 172.710 176.271 -3.561 RESID 100 (I): CA 55.202 55.202 60.845 -5.643 RESID 100 (I): CB 34.925 34.925 38.662 -3.737 RESID 100 (I): H 8.463 8.463 8.488 -0.025 RESID 101 (N): N 123.767 123.767 118.999 4.768 RESID 101 (N): HA 4.904 4.904 5.191 -0.287 RESID 101 (N): C 170.860 170.860 174.003 -3.143 RESID 101 (N): CA 49.884 49.884 51.163 -1.279 RESID 101 (N): CB 38.364 38.364 41.714 -3.350 RESID 101 (N): H 7.878 7.878 8.457 -0.579 RESID 102 (V): N 122.207 122.207 122.074 0.133 RESID 102 (V): HA 4.933 4.933 4.292 0.641 RESID 102 (V): C 175.222 175.222 174.134 1.088 RESID 102 (V): CA 57.981 57.981 60.702 -2.721 RESID 102 (V): CB 31.183 31.183 33.987 -2.804 RESID 102 (V): H 8.503 8.503 8.594 -0.091 RESID 103 (E): N 124.079 124.079 126.294 -2.215 RESID 103 (E): HA 4.557 4.557 4.485 0.072 RESID 103 (E): CA 51.772 51.772 56.274 -4.502 RESID 103 (E): CB 31.226 31.226 33.953 -2.727 RESID 103 (E): H 8.627 8.627 8.494 0.133 RESID 104 (F): N 121.287 121.287 123.566 -2.279 RESID 104 (F): HA 5.047 5.047 5.064 -0.017 RESID 104 (F): C 173.023 173.023 174.606 -1.583 RESID 104 (F): CA 55.305 55.305 55.721 -0.416 RESID 104 (F): CB 38.342 38.342 40.220 -1.878 RESID 104 (F): H 8.778 8.778 8.826 -0.048 RESID 105 (A): N 127.703 127.703 131.658 -3.955 RESID 105 (A): HA 4.278 4.278 4.260 0.018 RESID 105 (A): C 172.939 172.939 176.133 -3.194 RESID 105 (A): CA 48.936 48.936 51.573 -2.637 RESID 105 (A): CB 17.822 17.822 17.803 0.019 RESID 105 (A): H 8.630 8.630 8.881 -0.251 RESID 106 (K): N 121.259 121.259 120.340 0.919 RESID 106 (K): HA 4.211 4.211 4.202 0.009 RESID 106 (K): C 174.939 174.939 177.841 -2.902 RESID 106 (K): CA 52.995 52.995 56.023 -3.028 RESID 106 (K): CB 30.290 30.290 32.036 -1.746 RESID 106 (K): H 8.289 8.289 6.756 1.533 RESID 107 (G): N 111.965 111.965 115.499 -3.534 RESID 107 (G): C 171.215 171.215 174.037 -2.822 RESID 107 (G): CA 42.651 42.651 46.081 -3.430 RESID 107 (G): H 8.921 8.921 8.354 0.567 RESID 108 (S): N 114.479 114.479 111.547 2.932 RESID 108 (S): HA 4.294 4.294 4.474 -0.180 RESID 108 (S): C 172.040 172.040 173.012 -0.972 RESID 108 (S): CA 55.336 55.336 57.063 -1.727 RESID 108 (S): H 8.197 8.197 7.673 0.524 RESID 109 (K): N 123.374 123.374 121.459 1.915 RESID 109 (K): HA 4.198 4.198 4.357 -0.159 RESID 109 (K): C 173.967 173.967 175.605 -1.638 RESID 109 (K): CA 53.730 53.730 57.102 -3.372 RESID 109 (K): CB 30.137 30.137 32.892 -2.755 RESID 109 (K): H 8.306 8.306 8.324 -0.018 RESID 110 (R): N 134.189 134.189 124.850 9.339 RESID 110 (R): HA 4.542 4.542 4.461 0.081 RESID 110 (R): C 173.119 173.119 174.651 -1.532 RESID 110 (R): CA 52.474 52.474 55.454 -2.980 RESID 110 (R): CB 32.296 32.296 32.534 -0.238 RESID 111 (D): N 123.210 123.210 122.134 1.076 RESID 111 (D): HA 4.519 4.519 4.907 -0.388 RESID 111 (D): C 174.187 174.187 175.144 -0.957 RESID 111 (D): CA 52.307 52.307 53.987 -1.681 RESID 111 (D): CB 40.206 40.206 39.963 0.243 RESID 111 (D): H 8.523 8.523 8.605 -0.082 RESID 112 (M): HA 4.330 4.330 4.776 -0.446 RESID 112 (M): CA 53.074 53.074 55.739 -2.665 RESID 112 (M): CB 30.057 30.057 34.957 -4.900 RESID 113 (A): N 124.061 124.061 125.989 -1.928 RESID 113 (A): HA 4.229 4.229 4.761 -0.531 RESID 113 (A): C 175.243 175.243 175.463 -0.220 RESID 113 (A): CA 49.967 49.967 51.973 -2.006 RESID 113 (A): CB 16.436 16.436 20.524 -4.088 RESID 113 (A): H 8.214 8.214 8.386 -0.172 RESID 114 (S): N 114.286 114.286 113.307 0.979 RESID 114 (S): HA 4.376 4.376 4.896 -0.520 RESID 114 (S): CA 55.596 55.596 58.197 -2.602 RESID 114 (S): CB 61.009 61.009 64.640 -3.631 RESID 114 (S): H 8.124 8.124 8.667 -0.543 RESID 119 (R): N 122.813 122.813 126.220 -3.407 RESID 119 (R): HA 4.294 4.294 4.765 -0.471 RESID 119 (R): C 173.654 173.654 174.459 -0.805 RESID 119 (R): CA 53.701 53.701 56.389 -2.688 RESID 119 (R): CB 28.140 28.140 30.196 -2.056 RESID 119 (R): H 8.246 8.246 8.733 -0.487 RESID 120 (I): N 121.624 121.624 123.376 -1.752 RESID 120 (I): HA 4.099 4.099 4.600 -0.501 RESID 120 (I): C 173.651 173.651 175.478 -1.827 RESID 120 (I): CA 58.593 58.593 60.236 -1.643 RESID 120 (I): CB 36.091 36.091 40.056 -3.965 RESID 120 (I): H 8.084 8.084 8.125 -0.041 RESID 121 (S): N 119.953 119.953 121.517 -1.564 RESID 121 (S): HA 4.378 4.378 4.880 -0.502 RESID 121 (S): C 170.780 170.780 172.838 -2.058 RESID 121 (S): CA 55.506 55.506 57.613 -2.107 RESID 121 (S): CB 61.571 61.571 65.042 -3.471 RESID 121 (S): H 8.300 8.300 8.333 -0.033 RESID 123 (A): N 119.892 119.892 123.009 -3.117 RESID 123 (A): HA 4.102 4.102 5.099 -0.997 RESID 123 (A): CA 58.473 58.473 53.222 5.251 RESID 123 (A): H 8.305 8.305 9.167 -0.862 RESID 124 (S): N 122.264 122.264 114.955 7.309 RESID 124 (S): HA 4.384 4.384 4.784 -0.400 RESID 124 (S): CA 55.632 55.632 57.966 -2.334 RESID 124 (S): CB 60.925 60.925 64.889 -3.964 RESID 124 (S): H 8.353 8.353 8.197 0.156 RESID 125 (V): N 121.433 121.433 121.641 -0.208 RESID 125 (V): HA 4.073 4.073 4.356 -0.283 RESID 125 (V): C 173.240 173.240 174.979 -1.739 RESID 125 (V): CA 59.588 59.588 62.795 -3.207 RESID 125 (V): CB 30.198 30.198 33.451 -3.253 RESID 125 (V): H 8.014 8.014 8.428 -0.414 RESID 126 (A): N 127.185 127.185 130.137 -2.952 RESID 126 (A): HA 4.278 4.278 4.711 -0.433 RESID 126 (A): C 175.118 175.118 176.122 -1.004 RESID 126 (A): CA 49.919 49.919 51.948 -2.029 RESID 126 (A): CB 16.532 16.532 19.996 -3.464 RESID 126 (A): H 8.277 8.277 8.406 -0.129 RESID 127 (S): N 115.148 115.148 115.841 -0.693 RESID 127 (S): HA 4.420 4.420 4.706 -0.286 RESID 127 (S): C 172.168 172.168 174.044 -1.876 RESID 127 (S): CA 55.770 55.770 58.486 -2.716 RESID 127 (S): CB 58.992 58.992 63.648 -4.656 RESID 127 (S): H 8.249 8.249 8.739 -0.490 RESID 128 (T): N 115.498 115.498 114.314 1.184 RESID 128 (T): C 171.392 171.392 172.602 -1.210 RESID 128 (T): CA 59.083 59.083 60.745 -1.661 RESID 128 (T): H 8.050 8.050 8.216 -0.166 RESID 129 (A): N 126.543 126.543 125.089 1.454 RESID 129 (A): HA 4.236 4.236 4.831 -0.595 RESID 129 (A): C 174.650 174.650 175.515 -0.865 RESID 129 (A): CA 49.794 49.794 51.391 -1.597 RESID 129 (A): CB 16.538 16.538 20.218 -3.680 RESID 129 (A): H 8.160 8.160 8.785 -0.625 RESID 130 (I): N 120.371 120.371 119.870 0.501 RESID 130 (I): HA 4.099 4.099 4.146 -0.047 RESID 130 (I): C 173.651 173.651 174.839 -1.188 RESID 130 (I): CA 58.513 58.513 61.276 -2.763 RESID 130 (I): CB 36.091 36.091 38.750 -2.659 RESID 130 (I): H 8.043 8.043 8.322 -0.279 N HA C CA CB H RESID 5 (V): -3.201 -0.417 -1.571 -2.036 -4.054 0.165 RESID 6 (L): 3.039 -0.483 -2.111 -2.757 -1.882 -0.040 RESID 7 (A): 1.635 -0.499 -2.226 -1.676 -3.873 0.260 RESID 8 (S): 2.861 -0.230 -1.018 -2.342 -2.211 0.107 RESID 9 (Q): -3.108 -0.267 -1.607 -2.349 -3.557 -0.355 RESID 10 (A): -3.129 -0.426 -1.109 -1.614 -3.393 -0.402 RESID 11 (L): -0.086 -0.640 -1.042 -1.940 -4.948 -0.626 RESID 12 (S): -0.771 ----- -1.140 -2.614 -8.485 -0.317 RESID 13 (Q): 2.311 -0.569 ----- -1.462 ----- 0.002 RESID 14 (G): -1.391 ----- ----- -1.538 ----- -0.261 RESID 15 (S): 1.300 -0.209 ----- -2.138 -4.830 0.041 RESID 16 (E): -2.494 -0.010 ----- -3.908 6.761 0.033 RESID 17 (P): ----- ----- ----- 3.177 ----- ----- RESID 22 (A): 1.703 -0.047 ----- -2.723 -1.765 -0.101 RESID 23 (N): -2.873 -0.192 -1.589 -2.051 -3.906 -0.163 RESID 24 (D): -1.007 -0.373 ----- -3.018 -0.920 -0.292 RESID 25 (T): -2.310 0.361 ----- -2.614 -3.584 -0.329 RESID 26 (I): 3.172 0.041 -2.614 -4.079 -3.030 0.466 RESID 27 (I): 3.762 -0.086 -2.413 -1.840 -4.093 0.910 RESID 28 (L): 2.946 -0.322 -3.440 -2.496 -4.342 0.175 RESID 29 (R): 0.175 0.208 -2.498 -2.390 -2.169 0.075 RESID 30 (N): -2.036 -0.055 -1.926 -2.372 -2.052 -0.465 RESID 31 (L): -5.971 -0.682 0.406 -1.257 -4.767 0.175 RESID 32 (N): 8.159 -0.538 ----- -1.596 -2.145 1.794 RESID 33 (P): ----- 0.035 ----- -3.630 -1.536 ----- RESID 34 (H): -3.428 -0.246 ----- -2.954 -3.795 0.441 RESID 35 (S): 1.071 0.407 ----- ----- -3.616 0.323 RESID 36 (T): -2.906 -0.076 ----- -4.291 0.322 0.280 RESID 37 (M): 0.408 -0.256 ----- -2.285 -3.209 0.306 RESID 38 (D): -3.903 -0.101 ----- -2.423 -2.411 -0.364 RESID 39 (S): 3.458 0.101 -1.739 -3.065 -1.492 0.478 RESID 40 (I): 3.968 -0.241 -3.324 -1.482 -2.339 0.402 RESID 41 (L): -2.435 -0.096 -0.774 -2.542 -3.010 1.141 RESID 42 (G): 0.053 ----- -2.068 -2.234 ----- -0.337 RESID 43 (A): -0.039 0.085 -1.699 -2.843 -1.941 -0.011 RESID 44 (L): -2.773 -0.100 -4.392 -2.321 -2.650 -0.370 RESID 45 (A): -0.956 0.310 ----- -3.613 -1.726 -1.006 RESID 46 (P): ----- -0.183 ----- -2.622 -3.352 ----- RESID 47 (Y): -2.873 -0.150 ----- -2.322 -0.509 0.055 RESID 48 (A): -0.755 -0.273 -2.955 -1.848 -1.901 0.735 RESID 49 (V): 2.653 -0.470 -2.094 -2.182 -3.275 0.043 RESID 50 (L): 4.197 -0.262 -2.583 -3.502 -1.220 -0.029 RESID 51 (S): 1.584 -0.131 -1.818 -4.165 -2.765 0.307 RESID 52 (S): 1.229 0.142 -2.547 -2.168 -3.116 0.517 RESID 53 (S): 0.160 -0.015 ----- -2.745 -2.970 -0.128 RESID 54 (N): -1.856 0.252 -4.736 -3.432 -0.330 0.067 RESID 55 (V): -2.798 0.934 -3.880 -4.639 1.257 0.119 RESID 56 (R): -2.780 0.295 -2.539 -3.252 -0.703 0.579 RESID 57 (V): -2.722 -0.073 -3.251 -3.183 -2.083 0.565 RESID 58 (I): -1.399 -0.042 -2.868 -2.656 -4.734 -0.697 RESID 59 (K): 3.743 -0.094 -1.939 -2.183 -3.383 0.549 RESID 60 (D): 2.925 -0.271 -1.525 -2.207 -2.313 0.096 RESID 61 (K): 5.696 -0.404 -2.371 -1.450 -3.054 0.241 RESID 62 (Q): -1.763 0.020 -0.937 -2.010 -2.950 0.275 RESID 63 (T): 1.304 -0.238 ----- -0.289 -3.083 0.476 RESID 64 (Q): -4.795 -0.795 -2.690 -0.263 -4.897 -0.264 RESID 65 (L): -0.430 -0.099 -1.641 -2.429 -5.222 0.474 RESID 66 (N): -0.188 0.094 -4.310 -3.001 -2.209 0.566 RESID 67 (R): -3.149 -0.328 ----- -2.305 -2.130 -0.199 RESID 68 (G): -0.106 ----- ----- -2.642 ----- 0.744 RESID 69 (F): -0.790 0.386 -2.499 -3.339 -1.466 -0.655 RESID 70 (A): -0.144 0.663 -2.750 -4.039 -0.792 0.581 RESID 71 (F): -0.053 -0.061 -2.137 -3.379 -4.452 0.014 RESID 72 (I): 1.893 0.212 ----- -3.435 -4.330 0.298 RESID 73 (Q): 1.375 0.981 ----- -4.896 -1.047 0.545 RESID 74 (L): 1.447 0.131 ----- -2.884 -0.759 -0.035 RESID 75 (S): ----- -0.424 ----- -2.438 -3.618 ----- RESID 76 (T): -1.330 -0.263 -1.817 -2.129 -2.527 -0.100 RESID 77 (I): -0.567 -0.001 -1.752 -3.141 -2.165 -0.168 RESID 78 (E): 0.748 0.096 -1.829 -3.383 -1.181 -0.665 RESID 79 (A): 1.196 -0.037 -3.217 -2.245 -2.790 0.886 RESID 80 (A): -2.357 0.410 -1.523 -2.377 -3.299 0.348 RESID 81 (Q): -0.966 0.014 ----- -2.622 -2.563 -0.715 RESID 82 (L): -1.386 0.201 -3.531 -2.299 -3.384 0.712 RESID 83 (L): -0.487 -0.199 -2.783 -2.234 -2.649 0.584 RESID 84 (Q): -2.118 -0.226 -1.122 -2.242 -2.720 -0.370 RESID 85 (I): 0.677 -0.263 ----- -1.438 -2.582 -0.123 RESID 86 (L): -4.963 -0.193 -1.553 -3.627 -2.000 0.058 RESID 87 (Q): -1.513 -0.043 -3.168 -2.458 -2.974 0.377 RESID 88 (A): -0.132 -0.092 -1.936 -3.158 -3.340 -0.507 RESID 89 (L): 4.942 -0.922 1.009 -1.335 -4.300 -0.731 RESID 90 (H): 3.445 -0.475 ----- -3.937 -3.876 -0.123 RESID 91 (P): ----- -0.347 ----- -0.903 -2.148 ----- RESID 92 (P): ----- 0.455 ----- -3.805 -1.940 ----- RESID 93 (L): -0.714 -0.516 ----- -1.560 -1.399 0.398 RESID 94 (T): ----- 0.602 ----- -4.117 0.534 ----- RESID 95 (I): -3.639 0.205 ----- -3.248 -1.337 -0.147 RESID 96 (D): 2.271 0.106 ----- -2.149 -2.795 0.790 RESID 97 (G): -1.155 ----- -3.640 -2.956 ----- 0.637 RESID 98 (K): -2.586 0.148 -3.736 -4.396 -0.021 -0.592 RESID 99 (T): 2.566 0.011 -2.675 -1.118 -3.510 0.680 RESID 100 (I): 5.927 0.038 -3.561 -5.643 -3.737 -0.025 RESID 101 (N): 4.768 -0.287 -3.143 -1.279 -3.350 -0.579 RESID 102 (V): 0.133 0.641 1.088 -2.721 -2.804 -0.091 RESID 103 (E): -2.215 0.072 ----- -4.502 -2.727 0.133 RESID 104 (F): -2.279 -0.017 -1.583 -0.416 -1.878 -0.048 RESID 105 (A): -3.955 0.018 -3.194 -2.637 0.019 -0.251 RESID 106 (K): 0.919 0.009 -2.902 -3.028 -1.746 1.533 RESID 107 (G): -3.534 ----- -2.822 -3.430 ----- 0.567 RESID 108 (S): 2.932 -0.180 -0.972 -1.727 ----- 0.524 RESID 109 (K): 1.915 -0.159 -1.638 -3.372 -2.755 -0.018 RESID 110 (R): 9.339 0.081 -1.532 -2.980 -0.238 ----- RESID 111 (D): 1.076 -0.388 -0.957 -1.681 0.243 -0.082 RESID 112 (M): ----- -0.446 ----- -2.665 -4.900 ----- RESID 113 (A): -1.928 -0.531 -0.220 -2.006 -4.088 -0.172 RESID 114 (S): 0.979 -0.520 ----- -2.602 -3.631 -0.543 RESID 119 (R): -3.407 -0.471 -0.805 -2.688 -2.056 -0.487 RESID 120 (I): -1.752 -0.501 -1.827 -1.643 -3.965 -0.041 RESID 121 (S): -1.564 -0.502 -2.058 -2.107 -3.471 -0.033 RESID 123 (A): -3.117 -0.997 ----- 5.251 ----- -0.862 RESID 124 (S): 7.309 -0.400 ----- -2.334 -3.964 0.156 RESID 125 (V): -0.208 -0.283 -1.739 -3.207 -3.253 -0.414 RESID 126 (A): -2.952 -0.433 -1.004 -2.029 -3.464 -0.129 RESID 127 (S): -0.693 -0.286 -1.876 -2.716 -4.656 -0.490 RESID 128 (T): 1.184 ----- -1.210 -1.661 ----- -0.166 RESID 129 (A): 1.454 -0.595 -0.865 -1.597 -3.680 -0.625 RESID 130 (I): 0.501 -0.047 -1.188 -2.763 -2.659 -0.279 DATA CS_STAT_INFO N RMS: 2.828 ppm Count: 110 Average Difference: -0.005 +/- 2.840 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 109 Average Difference: 0.122 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 2.340 ppm Count: 78 Average Difference: 2.065 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 2.786 ppm Count: 117 Average Difference: 2.470 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 3.124 ppm Count: 107 Average Difference: 2.615 +/- 1.718 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 109 Average Difference: -0.062 +/- 0.486 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.117 110.117 108.507 1.610 RESID 4 (G): C 171.413 171.413 172.883 -1.470 RESID 4 (G): CA 42.667 42.667 44.511 -1.844 RESID 4 (G): H 8.391 8.391 8.749 -0.358 RESID 5 (V): N 119.501 119.501 118.629 0.872 RESID 5 (V): HA 4.018 4.018 4.139 -0.121 RESID 5 (V): C 173.738 173.738 175.243 -1.505 RESID 5 (V): CA 59.923 59.923 62.726 -2.803 RESID 5 (V): CB 30.111 30.111 32.554 -2.443 RESID 5 (V): H 7.951 7.951 8.269 -0.318 RESID 6 (L): N 125.484 125.484 123.574 1.910 RESID 6 (L): HA 4.280 4.280 4.651 -0.371 RESID 6 (L): C 174.708 174.708 175.681 -0.973 RESID 6 (L): CA 52.535 52.535 54.239 -1.704 RESID 6 (L): CB 39.586 39.586 43.299 -3.713 RESID 6 (L): H 8.248 8.248 8.167 0.081 RESID 7 (A): N 124.939 124.939 123.404 1.535 RESID 7 (A): HA 4.234 4.234 4.619 -0.385 RESID 7 (A): C 174.865 174.865 175.879 -1.014 RESID 7 (A): CA 50.136 50.136 51.670 -1.534 RESID 7 (A): CB 16.500 16.500 20.970 -4.470 RESID 7 (A): H 8.241 8.241 8.341 -0.100 RESID 8 (S): N 117.901 117.901 113.185 4.716 RESID 8 (S): HA 4.377 4.377 4.749 -0.372 RESID 8 (S): C 172.221 172.221 172.550 -0.329 RESID 8 (S): CA 56.008 56.008 58.033 -2.025 RESID 8 (S): CB 61.008 61.008 65.151 -4.143 RESID 8 (S): H 8.347 8.347 8.316 0.031 RESID 9 (Q): N 122.019 122.019 119.218 2.801 RESID 9 (Q): HA 4.302 4.302 4.909 -0.607 RESID 9 (Q): C 173.160 173.160 174.376 -1.216 RESID 9 (Q): CA 53.470 53.470 54.870 -1.401 RESID 9 (Q): CB 26.663 26.663 30.653 -3.990 RESID 9 (Q): H 8.240 8.240 8.100 0.140 RESID 10 (A): N 124.490 124.490 122.392 2.098 RESID 10 (A): HA 4.238 4.238 5.240 -1.002 RESID 10 (A): C 175.142 175.142 175.647 -0.505 RESID 10 (A): CA 50.121 50.121 51.314 -1.193 RESID 10 (A): CB 16.322 16.322 20.902 -4.580 RESID 10 (A): H 8.132 8.132 8.787 -0.655 RESID 11 (L): N 120.785 120.785 117.516 3.269 RESID 11 (L): HA 4.278 4.278 4.844 -0.566 RESID 11 (L): C 174.929 174.929 174.876 0.053 RESID 11 (L): CA 52.612 52.612 54.290 -1.678 RESID 11 (L): CB 39.647 39.647 43.427 -3.780 RESID 11 (L): H 8.088 8.088 8.191 -0.103 RESID 12 (S): N 116.121 116.121 115.227 0.894 RESID 12 (S): C 171.977 171.977 172.653 -0.676 RESID 12 (S): CA 55.621 55.621 57.562 -1.941 RESID 12 (S): CB 56.041 56.041 64.619 -8.578 RESID 12 (S): H 8.170 8.170 8.643 -0.473 RESID 13 (Q): N 122.139 122.139 121.110 1.029 RESID 13 (Q): HA 4.312 4.312 4.490 -0.178 RESID 13 (Q): CA 54.059 54.059 55.715 -1.656 RESID 13 (Q): H 8.368 8.368 8.393 -0.025 RESID 14 (G): N 109.259 109.259 107.212 2.047 RESID 14 (G): CA 42.970 42.970 44.631 -1.661 RESID 14 (G): H 8.378 8.378 8.206 0.172 RESID 15 (S): N 115.486 115.486 114.537 0.949 RESID 15 (S): HA 4.378 4.378 4.889 -0.511 RESID 15 (S): CA 55.853 55.853 57.810 -1.958 RESID 15 (S): CB 59.406 59.406 65.848 -6.442 RESID 15 (S): H 8.085 8.085 8.102 -0.017 RESID 16 (E): N 120.501 120.501 122.232 -1.731 RESID 16 (E): HA 4.664 4.664 4.807 -0.143 RESID 16 (E): CA 50.628 50.628 54.103 -3.475 RESID 16 (E): CB 36.442 36.442 31.481 4.961 RESID 16 (E): H 8.376 8.376 8.730 -0.354 RESID 17 (P): CA 65.700 65.700 62.807 2.893 RESID 22 (A): N 124.130 124.130 124.207 -0.077 RESID 22 (A): HA 4.178 4.178 4.824 -0.645 RESID 22 (A): CA 49.746 49.746 51.517 -1.771 RESID 22 (A): CB 16.789 16.789 22.436 -5.647 RESID 22 (A): H 8.096 8.096 7.969 0.127 RESID 23 (N): N 117.516 117.516 118.038 -0.522 RESID 23 (N): HA 4.672 4.672 4.893 -0.221 RESID 23 (N): C 171.179 171.179 173.181 -2.002 RESID 23 (N): CA 50.084 50.084 52.743 -2.659 RESID 23 (N): CB 36.737 36.737 40.281 -3.544 RESID 23 (N): H 8.037 8.037 8.397 -0.360 RESID 24 (D): N 118.387 118.387 127.524 -9.137 RESID 24 (D): HA 4.676 4.676 5.100 -0.424 RESID 24 (D): CA 50.660 50.660 54.146 -3.486 RESID 24 (D): CB 40.670 40.670 41.672 -1.002 RESID 24 (D): H 8.198 8.198 8.619 -0.421 RESID 25 (T): N 114.224 114.224 119.263 -5.039 RESID 25 (T): HA 5.275 5.275 4.753 0.522 RESID 25 (T): CA 59.162 59.162 61.411 -2.249 RESID 25 (T): CB 68.849 68.849 71.792 -2.943 RESID 25 (T): H 8.090 8.090 7.863 0.227 RESID 26 (I): N 126.637 126.637 124.148 2.489 RESID 26 (I): HA 4.650 4.650 4.411 0.239 RESID 26 (I): C 171.500 171.500 174.712 -3.212 RESID 26 (I): CA 56.930 56.930 59.286 -2.356 RESID 26 (I): CB 38.159 38.159 39.078 -0.919 RESID 26 (I): H 9.314 9.314 8.890 0.424 RESID 27 (I): N 126.764 126.764 123.727 3.037 RESID 27 (I): HA 4.955 4.955 4.937 0.018 RESID 27 (I): C 171.462 171.462 173.729 -2.267 RESID 27 (I): CA 56.909 56.909 58.869 -1.960 RESID 27 (I): CB 38.397 38.397 42.926 -4.529 RESID 27 (I): H 9.280 9.280 8.558 0.722 RESID 28 (L): N 125.666 125.666 124.144 1.522 RESID 28 (L): HA 4.858 4.858 5.224 -0.366 RESID 28 (L): C 172.714 172.714 176.418 -3.704 RESID 28 (L): CA 50.153 50.153 52.818 -2.665 RESID 28 (L): CB 39.943 39.943 43.846 -3.903 RESID 28 (L): H 8.791 8.791 8.639 0.152 RESID 29 (R): N 119.656 119.656 118.868 0.788 RESID 29 (R): HA 5.023 5.023 5.086 -0.063 RESID 29 (R): C 172.927 172.927 176.384 -3.457 RESID 29 (R): CA 51.933 51.933 54.637 -2.704 RESID 29 (R): CB 31.298 31.298 33.596 -2.298 RESID 29 (R): H 8.742 8.742 8.646 0.096 RESID 30 (N): N 115.104 115.104 115.257 -0.153 RESID 30 (N): HA 4.319 4.319 4.354 -0.035 RESID 30 (N): C 172.025 172.025 174.456 -2.431 RESID 30 (N): CA 51.550 51.550 54.422 -2.872 RESID 30 (N): CB 35.656 35.656 37.852 -2.196 RESID 30 (N): H 8.292 8.292 8.712 -0.420 RESID 31 (L): N 113.394 113.394 117.602 -4.208 RESID 31 (L): HA 3.915 3.915 4.279 -0.364 RESID 31 (L): C 175.815 175.815 176.805 -0.990 RESID 31 (L): CA 52.148 52.148 55.014 -2.866 RESID 31 (L): CB 39.876 39.876 42.259 -2.383 RESID 31 (L): H 7.602 7.602 7.331 0.271 RESID 32 (N): N 123.357 123.357 120.446 2.911 RESID 32 (N): HA 4.476 4.476 4.945 -0.469 RESID 32 (N): CA 48.784 48.784 51.256 -2.472 RESID 32 (N): CB 36.284 36.284 38.763 -2.479 RESID 32 (N): H 9.816 9.816 8.715 1.101 RESID 33 (P): HA 4.339 4.339 4.143 0.196 RESID 33 (P): CA 61.514 61.514 65.488 -3.974 RESID 33 (P): CB 30.320 30.320 31.646 -1.326 RESID 34 (H): N 111.187 111.187 114.348 -3.161 RESID 34 (H): HA 4.402 4.402 4.644 -0.242 RESID 34 (H): CA 53.125 53.125 55.447 -2.322 RESID 34 (H): CB 25.760 25.760 28.973 -3.213 RESID 34 (H): H 8.856 8.856 8.304 0.552 RESID 35 (S): N 118.219 118.219 115.097 3.122 RESID 35 (S): HA 4.718 4.718 4.321 0.397 RESID 35 (S): CB 60.222 60.222 63.880 -3.658 RESID 35 (S): H 8.262 8.262 7.612 0.650 RESID 36 (T): N 114.157 114.157 113.120 1.037 RESID 36 (T): HA 4.545 4.545 4.753 -0.208 RESID 36 (T): CA 56.508 56.508 60.198 -3.690 RESID 36 (T): CB 70.051 70.051 71.467 -1.416 RESID 36 (T): H 8.451 8.451 8.057 0.394 RESID 37 (M): N 119.815 119.815 121.592 -1.777 RESID 37 (M): HA 3.943 3.943 4.103 -0.160 RESID 37 (M): CA 56.204 56.204 58.001 -1.797 RESID 37 (M): CB 28.959 28.959 31.871 -2.912 RESID 37 (M): H 8.928 8.928 8.996 -0.068 RESID 38 (D): N 115.357 115.357 116.279 -0.922 RESID 38 (D): HA 4.301 4.301 4.423 -0.122 RESID 38 (D): CA 54.750 54.750 57.776 -3.026 RESID 38 (D): CB 37.934 37.934 40.209 -2.275 RESID 38 (D): H 8.096 8.096 8.851 -0.755 RESID 39 (S): N 118.933 118.933 114.726 4.207 RESID 39 (S): HA 4.253 4.253 4.122 0.131 RESID 39 (S): C 174.818 174.818 175.216 -0.398 RESID 39 (S): CA 58.767 58.767 61.289 -2.522 RESID 39 (S): CB 61.631 61.631 63.000 -1.369 RESID 39 (S): H 8.088 8.088 8.556 -0.468 RESID 40 (I): N 124.376 124.376 119.301 5.075 RESID 40 (I): HA 3.538 3.538 4.058 -0.520 RESID 40 (I): C 174.358 174.358 176.713 -2.355 RESID 40 (I): CA 62.936 62.936 63.453 -0.517 RESID 40 (I): CB 35.725 35.725 38.628 -2.903 RESID 40 (I): H 8.009 8.009 7.789 0.220 RESID 41 (L): N 117.914 117.914 121.061 -3.147 RESID 41 (L): HA 3.818 3.818 3.894 -0.076 RESID 41 (L): C 178.292 178.292 178.920 -0.628 RESID 41 (L): CA 55.496 55.496 58.223 -2.727 RESID 41 (L): CB 38.574 38.574 41.898 -3.324 RESID 41 (L): H 8.574 8.574 8.331 0.243 RESID 42 (G): N 105.053 105.053 102.749 2.304 RESID 42 (G): C 173.318 173.318 173.983 -0.665 RESID 42 (G): CA 44.283 44.283 45.125 -0.842 RESID 42 (G): H 8.207 8.207 8.151 0.056 RESID 43 (A): N 122.411 122.411 123.085 -0.674 RESID 43 (A): HA 4.245 4.245 4.285 -0.040 RESID 43 (A): C 176.200 176.200 178.401 -2.201 RESID 43 (A): CA 51.148 51.148 53.625 -2.477 RESID 43 (A): CB 17.381 17.381 19.752 -2.371 RESID 43 (A): H 7.571 7.571 7.392 0.179 RESID 44 (L): N 113.121 113.121 117.641 -4.520 RESID 44 (L): HA 4.514 4.514 4.759 -0.245 RESID 44 (L): C 174.187 174.187 178.612 -4.425 RESID 44 (L): CA 52.247 52.247 53.607 -1.360 RESID 44 (L): CB 40.210 40.210 40.276 -0.066 RESID 44 (L): H 7.533 7.533 7.902 -0.369 RESID 45 (A): N 123.574 123.574 125.054 -1.480 RESID 45 (A): HA 4.313 4.313 3.998 0.315 RESID 45 (A): CA 53.187 53.187 56.252 -3.065 RESID 45 (A): CB 14.134 14.134 16.157 -2.023 RESID 45 (A): H 7.398 7.398 7.823 -0.425 RESID 46 (P): HA 4.043 4.043 4.201 -0.158 RESID 46 (P): CA 61.784 61.784 64.867 -3.083 RESID 46 (P): CB 27.999 27.999 31.262 -3.263 RESID 47 (Y): N 114.404 114.404 116.961 -2.557 RESID 47 (Y): HA 4.527 4.527 4.587 -0.060 RESID 47 (Y): CA 54.406 54.406 56.403 -1.997 RESID 47 (Y): CB 37.537 37.537 38.530 -0.993 RESID 47 (Y): H 7.897 7.897 7.311 0.586 RESID 48 (A): N 119.845 119.845 122.917 -3.072 RESID 48 (A): HA 4.360 4.360 4.517 -0.157 RESID 48 (A): C 171.938 171.938 176.058 -4.120 RESID 48 (A): CA 49.129 49.129 52.278 -3.149 RESID 48 (A): CB 19.614 19.614 20.508 -0.894 RESID 48 (A): H 8.083 8.083 7.237 0.846 RESID 49 (V): N 122.528 122.528 125.232 -2.704 RESID 49 (V): HA 3.904 3.904 4.007 -0.103 RESID 49 (V): C 172.490 172.490 175.700 -3.210 RESID 49 (V): CA 60.373 60.373 63.758 -3.385 RESID 49 (V): CB 28.257 28.257 30.426 -2.169 RESID 49 (V): H 8.414 8.414 8.483 -0.069 RESID 50 (L): N 127.924 127.924 124.888 3.036 RESID 50 (L): HA 4.650 4.650 4.802 -0.152 RESID 50 (L): C 172.488 172.488 175.379 -2.891 RESID 50 (L): CA 50.523 50.523 53.450 -2.927 RESID 50 (L): CB 42.647 42.647 44.043 -1.396 RESID 50 (L): H 7.904 7.904 7.955 -0.051 RESID 51 (S): N 114.999 114.999 112.830 2.169 RESID 51 (S): HA 4.783 4.783 4.713 0.070 RESID 51 (S): C 172.827 172.827 174.956 -2.129 RESID 51 (S): CA 53.708 53.708 57.188 -3.480 RESID 51 (S): CB 63.424 63.424 63.988 -0.564 RESID 51 (S): H 8.623 8.623 8.379 0.244 RESID 52 (S): N 118.355 118.355 116.497 1.858 RESID 52 (S): HA 4.301 4.301 4.267 0.034 RESID 52 (S): C 173.242 173.242 175.924 -2.682 RESID 52 (S): CA 58.709 58.709 60.382 -1.673 RESID 52 (S): CB 59.826 59.826 63.026 -3.200 RESID 52 (S): H 9.117 9.117 8.600 0.517 RESID 53 (S): N 114.926 114.926 117.692 -2.766 RESID 53 (S): HA 4.292 4.292 4.305 -0.013 RESID 53 (S): CA 57.882 57.882 60.693 -2.811 RESID 53 (S): CB 60.220 60.220 63.292 -3.072 RESID 53 (S): H 8.014 8.014 8.211 -0.197 RESID 54 (N): N 116.432 116.432 119.241 -2.809 RESID 54 (N): HA 4.914 4.914 4.656 0.258 RESID 54 (N): C 170.744 170.744 174.857 -4.113 RESID 54 (N): CA 52.054 52.054 55.547 -3.493 RESID 54 (N): CB 38.952 38.952 39.183 -0.231 RESID 54 (N): H 7.996 7.996 7.889 0.107 RESID 55 (V): N 118.877 118.877 119.373 -0.496 RESID 55 (V): HA 4.891 4.891 4.206 0.685 RESID 55 (V): C 171.238 171.238 175.405 -4.167 RESID 55 (V): CA 58.709 58.709 62.617 -3.908 RESID 55 (V): CB 31.652 31.652 31.601 0.051 RESID 55 (V): H 7.421 7.421 7.251 0.170 RESID 56 (R): N 125.757 125.757 125.978 -0.221 RESID 56 (R): HA 4.708 4.708 4.707 0.001 RESID 56 (R): C 172.321 172.321 174.118 -1.797 RESID 56 (R): CA 51.878 51.878 53.734 -1.856 RESID 56 (R): CB 30.211 30.211 34.224 -4.013 RESID 56 (R): H 9.011 9.011 9.027 -0.016 RESID 57 (V): N 125.646 125.646 123.166 2.480 RESID 57 (V): HA 3.878 3.878 4.218 -0.340 RESID 57 (V): C 172.129 172.129 174.357 -2.228 RESID 57 (V): CA 59.043 59.043 60.876 -1.833 RESID 57 (V): CB 30.019 30.019 34.045 -4.026 RESID 57 (V): H 8.794 8.794 8.441 0.353 RESID 58 (I): N 127.547 127.547 129.190 -1.643 RESID 58 (I): HA 4.049 4.049 4.231 -0.182 RESID 58 (I): C 172.672 172.672 175.685 -3.013 RESID 58 (I): CA 57.246 57.246 60.695 -3.449 RESID 58 (I): CB 32.839 32.839 37.650 -4.811 RESID 58 (I): H 7.259 7.259 8.334 -1.075 RESID 59 (K): N 127.231 127.231 122.775 4.456 RESID 59 (K): HA 4.532 4.532 4.786 -0.254 RESID 59 (K): C 173.119 173.119 175.442 -2.323 RESID 59 (K): CA 52.444 52.444 54.701 -2.257 RESID 59 (K): CB 32.374 32.374 35.527 -3.153 RESID 59 (K): H 8.571 8.571 8.102 0.469 RESID 60 (D): N 123.232 123.232 120.493 2.739 RESID 60 (D): HA 4.496 4.496 4.652 -0.156 RESID 60 (D): C 174.118 174.118 176.410 -2.292 RESID 60 (D): CA 50.786 50.786 54.348 -3.562 RESID 60 (D): CB 40.058 40.058 42.074 -2.016 RESID 60 (D): H 8.527 8.527 8.767 -0.240 RESID 61 (K): N 125.977 125.977 120.709 5.268 RESID 61 (K): HA 3.918 3.918 4.341 -0.423 RESID 61 (K): C 174.696 174.696 177.335 -2.639 RESID 61 (K): CA 56.017 56.017 57.431 -1.414 RESID 61 (K): CB 29.813 29.813 33.127 -3.314 RESID 61 (K): H 8.770 8.770 8.530 0.240 RESID 62 (Q): N 116.732 116.732 118.510 -1.778 RESID 62 (Q): HA 4.252 4.252 4.188 0.064 RESID 62 (Q): C 174.793 174.793 176.793 -2.000 RESID 62 (Q): CA 55.001 55.001 57.602 -2.601 RESID 62 (Q): CB 26.516 26.516 29.410 -2.894 RESID 62 (Q): H 8.538 8.538 8.448 0.090 RESID 63 (T): N 108.519 108.519 109.956 -1.437 RESID 63 (T): HA 4.265 4.265 4.549 -0.284 RESID 63 (T): CA 59.302 59.302 60.292 -0.990 RESID 63 (T): CB 67.891 67.891 70.774 -2.883 RESID 63 (T): H 7.882 7.882 8.215 -0.333 RESID 64 (Q): N 113.890 113.890 118.159 -4.269 RESID 64 (Q): HA 3.829 3.829 4.601 -0.772 RESID 64 (Q): C 172.129 172.129 174.980 -2.851 RESID 64 (Q): CA 54.560 54.560 54.606 -0.046 RESID 64 (Q): CB 23.812 23.812 28.004 -4.192 RESID 64 (Q): H 8.188 8.188 8.480 -0.292 RESID 65 (L): N 119.516 119.516 119.627 -0.111 RESID 65 (L): HA 4.463 4.463 4.626 -0.163 RESID 65 (L): C 174.174 174.174 175.992 -1.818 RESID 65 (L): CA 51.024 51.024 53.118 -2.094 RESID 65 (L): CB 39.608 39.608 45.195 -5.587 RESID 65 (L): H 7.682 7.682 7.430 0.252 RESID 66 (N): N 117.776 117.776 118.161 -0.385 RESID 66 (N): HA 4.958 4.958 4.909 0.049 RESID 66 (N): C 171.913 171.913 175.884 -3.971 RESID 66 (N): CA 50.440 50.440 53.337 -2.897 RESID 66 (N): CB 36.771 36.771 39.032 -2.261 RESID 66 (N): H 8.771 8.771 8.267 0.504 RESID 67 (R): N 117.508 117.508 119.772 -2.264 RESID 67 (R): HA 4.193 4.193 4.521 -0.328 RESID 67 (R): CA 53.615 53.615 55.376 -1.761 RESID 67 (R): CB 28.137 28.137 30.532 -2.395 RESID 67 (R): H 8.313 8.313 8.718 -0.405 RESID 68 (G): N 107.904 107.904 107.354 0.550 RESID 68 (G): CA 42.842 42.842 45.949 -3.107 RESID 68 (G): H 9.437 9.437 8.355 1.082 RESID 69 (F): N 113.804 113.804 115.993 -2.189 RESID 69 (F): HA 5.754 5.754 5.458 0.296 RESID 69 (F): C 170.151 170.151 172.703 -2.552 RESID 69 (F): CA 51.625 51.625 54.182 -2.558 RESID 69 (F): CB 39.587 39.587 41.241 -1.654 RESID 69 (F): H 6.750 6.750 7.632 -0.882 RESID 70 (A): N 118.965 118.965 120.095 -1.130 RESID 70 (A): HA 4.807 4.807 4.417 0.390 RESID 70 (A): C 171.693 171.693 174.332 -2.639 RESID 70 (A): CA 47.155 47.155 51.438 -4.283 RESID 70 (A): CB 21.153 21.153 21.871 -0.718 RESID 70 (A): H 8.526 8.526 7.553 0.973 RESID 71 (F): N 117.469 117.469 117.355 0.114 RESID 71 (F): HA 5.537 5.537 5.408 0.129 RESID 71 (F): C 172.630 172.630 174.446 -1.816 RESID 71 (F): CA 52.609 52.609 56.284 -3.675 RESID 71 (F): CB 39.675 39.675 43.946 -4.271 RESID 71 (F): H 8.824 8.824 8.714 0.110 RESID 72 (I): N 122.867 122.867 119.399 3.468 RESID 72 (I): HA 5.022 5.022 4.871 0.151 RESID 72 (I): CA 56.881 56.881 60.386 -3.505 RESID 72 (I): CB 37.031 37.031 42.803 -5.772 RESID 72 (I): H 9.555 9.555 9.051 0.504 RESID 73 (Q): N 128.422 128.422 125.268 3.154 RESID 73 (Q): HA 5.170 5.170 4.651 0.519 RESID 73 (Q): CA 52.252 52.252 54.922 -2.670 RESID 73 (Q): CB 28.291 28.291 29.952 -1.661 RESID 73 (Q): H 8.964 8.964 8.351 0.613 RESID 74 (L): N 126.707 126.707 122.995 3.712 RESID 74 (L): HA 4.789 4.789 4.662 0.127 RESID 74 (L): CA 50.617 50.617 53.413 -2.796 RESID 74 (L): CB 44.885 44.885 44.924 -0.039 RESID 74 (L): H 8.420 8.420 8.372 0.048 RESID 75 (S): HA 4.284 4.284 4.567 -0.283 RESID 75 (S): CA 55.390 55.390 57.828 -2.438 RESID 75 (S): CB 61.275 61.275 64.394 -3.119 RESID 76 (T): N 116.193 116.193 114.363 1.830 RESID 76 (T): HA 3.994 3.994 4.227 -0.233 RESID 76 (T): C 174.630 174.630 176.535 -1.905 RESID 76 (T): CA 64.225 64.225 65.889 -1.664 RESID 76 (T): CB 66.003 66.003 68.525 -2.522 RESID 76 (T): H 8.614 8.614 8.517 0.097 RESID 77 (I): N 120.400 120.400 120.927 -0.527 RESID 77 (I): HA 3.911 3.911 3.701 0.210 RESID 77 (I): C 175.577 175.577 177.684 -2.107 RESID 77 (I): CA 61.264 61.264 64.883 -3.619 RESID 77 (I): CB 35.379 35.379 37.704 -2.325 RESID 77 (I): H 8.044 8.044 8.420 -0.376 RESID 78 (E): N 120.562 120.562 118.074 2.488 RESID 78 (E): HA 4.062 4.062 4.039 0.023 RESID 78 (E): C 176.596 176.596 178.029 -1.433 RESID 78 (E): CA 56.355 56.355 59.047 -2.692 RESID 78 (E): CB 27.668 27.668 29.048 -1.380 RESID 78 (E): H 7.548 7.548 8.746 -1.198 RESID 79 (A): N 122.789 122.789 122.032 0.757 RESID 79 (A): HA 3.923 3.923 4.157 -0.234 RESID 79 (A): C 175.736 175.736 178.406 -2.670 RESID 79 (A): CA 52.649 52.649 54.331 -1.682 RESID 79 (A): CB 15.305 15.305 18.636 -3.331 RESID 79 (A): H 9.279 9.279 7.433 1.846 RESID 80 (A): N 118.643 118.643 119.770 -1.127 RESID 80 (A): HA 4.001 4.001 4.328 -0.327 RESID 80 (A): C 177.943 177.943 178.064 -0.121 RESID 80 (A): CA 52.521 52.521 54.088 -1.567 RESID 80 (A): CB 15.281 15.281 18.122 -2.841 RESID 80 (A): H 7.688 7.688 8.201 -0.513 RESID 81 (Q): N 116.877 116.877 115.130 1.747 RESID 81 (Q): HA 4.015 4.015 4.381 -0.366 RESID 81 (Q): CA 55.760 55.760 56.208 -0.448 RESID 81 (Q): CB 25.786 25.786 29.151 -3.365 RESID 81 (Q): H 7.593 7.593 7.798 -0.205 RESID 82 (L): N 119.946 119.946 122.755 -2.809 RESID 82 (L): HA 4.121 4.121 4.045 0.076 RESID 82 (L): C 175.358 175.358 178.371 -3.013 RESID 82 (L): CA 54.781 54.781 57.576 -2.795 RESID 82 (L): CB 38.240 38.240 41.207 -2.967 RESID 82 (L): H 8.258 8.258 7.508 0.750 RESID 83 (L): N 119.288 119.288 120.063 -0.775 RESID 83 (L): HA 3.585 3.585 3.785 -0.200 RESID 83 (L): C 175.365 175.365 178.711 -3.346 RESID 83 (L): CA 56.142 56.142 58.635 -2.493 RESID 83 (L): CB 38.875 38.875 41.772 -2.897 RESID 83 (L): H 8.407 8.407 7.622 0.785 RESID 84 (Q): N 115.391 115.391 117.171 -1.780 RESID 84 (Q): HA 3.878 3.878 4.118 -0.240 RESID 84 (Q): C 176.472 176.472 177.966 -1.494 RESID 84 (Q): CA 56.142 56.142 57.913 -1.771 RESID 84 (Q): CB 25.733 25.733 28.468 -2.735 RESID 84 (Q): H 7.347 7.347 7.769 -0.422 RESID 85 (I): N 119.593 119.593 119.998 -0.405 RESID 85 (I): HA 3.607 3.607 3.759 -0.152 RESID 85 (I): CA 61.779 61.779 64.003 -2.224 RESID 85 (I): CB 35.948 35.948 38.171 -2.223 RESID 85 (I): H 7.650 7.650 7.526 0.124 RESID 86 (L): N 116.537 116.537 119.967 -3.430 RESID 86 (L): HA 3.757 3.757 3.963 -0.206 RESID 86 (L): C 177.610 177.610 179.478 -1.868 RESID 86 (L): CA 54.521 54.521 57.969 -3.448 RESID 86 (L): CB 39.226 39.226 41.065 -1.839 RESID 86 (L): H 8.410 8.410 8.413 -0.003 RESID 87 (Q): N 115.959 115.959 116.447 -0.488 RESID 87 (Q): HA 4.009 4.009 4.142 -0.133 RESID 87 (Q): C 174.156 174.156 176.944 -2.788 RESID 87 (Q): CA 55.735 55.735 57.836 -2.101 RESID 87 (Q): CB 25.516 25.516 28.298 -2.782 RESID 87 (Q): H 8.406 8.406 7.919 0.487 RESID 88 (A): N 120.044 120.044 121.393 -1.349 RESID 88 (A): HA 4.338 4.338 4.431 -0.093 RESID 88 (A): C 174.373 174.373 176.518 -2.145 RESID 88 (A): CA 48.933 48.933 52.376 -3.443 RESID 88 (A): CB 16.681 16.681 19.990 -3.309 RESID 88 (A): H 7.110 7.110 7.785 -0.675 RESID 89 (L): N 119.696 119.696 118.203 1.493 RESID 89 (L): HA 3.929 3.929 4.709 -0.780 RESID 89 (L): C 175.387 175.387 174.993 0.394 RESID 89 (L): CA 53.364 53.364 53.383 -0.019 RESID 89 (L): CB 39.775 39.775 44.185 -4.410 RESID 89 (L): H 6.693 6.693 7.264 -0.571 RESID 90 (H): N 120.136 120.136 114.707 5.429 RESID 90 (H): HA 4.419 4.419 5.049 -0.630 RESID 90 (H): CA 50.226 50.226 52.306 -2.079 RESID 90 (H): CB 27.853 27.853 30.104 -2.251 RESID 90 (H): H 8.299 8.299 7.743 0.556 RESID 91 (P): HA 4.367 4.367 4.764 -0.397 RESID 91 (P): CA 60.550 60.550 61.495 -0.945 RESID 91 (P): CB 29.416 29.416 32.111 -2.695 RESID 92 (P): HA 4.815 4.815 4.372 0.443 RESID 92 (P): CA 59.812 59.812 64.593 -4.781 RESID 92 (P): CB 30.119 30.119 32.106 -1.987 RESID 93 (L): N 121.469 121.469 115.684 5.785 RESID 93 (L): HA 3.954 3.954 4.738 -0.784 RESID 93 (L): CA 53.500 53.500 54.188 -0.688 RESID 93 (L): CB 39.889 39.889 44.385 -4.495 RESID 93 (L): H 8.404 8.404 7.590 0.814 RESID 94 (T): HA 5.276 5.276 4.497 0.779 RESID 94 (T): CA 57.077 57.077 61.511 -4.434 RESID 94 (T): CB 69.076 69.076 69.443 -0.367 RESID 95 (I): N 121.239 121.239 125.691 -4.452 RESID 95 (I): HA 4.184 4.184 4.061 0.123 RESID 95 (I): CA 58.054 58.054 61.836 -3.782 RESID 95 (I): CB 37.534 37.534 39.095 -1.561 RESID 95 (I): H 8.317 8.317 8.575 -0.258 RESID 96 (D): N 130.909 130.909 127.199 3.710 RESID 96 (D): HA 4.292 4.292 4.275 0.017 RESID 96 (D): CA 53.001 53.001 54.871 -1.870 RESID 96 (D): CB 37.114 37.114 40.258 -3.144 RESID 96 (D): H 9.837 9.837 9.014 0.823 RESID 97 (G): N 102.578 102.578 103.788 -1.210 RESID 97 (G): C 170.992 170.992 175.120 -4.128 RESID 97 (G): CA 42.754 42.754 45.780 -3.026 RESID 97 (G): H 8.638 8.638 7.843 0.795 RESID 98 (K): N 120.330 120.330 122.828 -2.498 RESID 98 (K): HA 4.629 4.629 4.421 0.208 RESID 98 (K): C 172.675 172.675 176.347 -3.672 RESID 98 (K): CA 50.304 50.304 54.865 -4.561 RESID 98 (K): CB 31.136 31.136 30.404 0.732 RESID 98 (K): H 7.440 7.440 8.176 -0.736 RESID 99 (T): N 119.612 119.612 115.572 4.040 RESID 99 (T): HA 4.356 4.356 4.220 0.136 RESID 99 (T): C 171.511 171.511 174.169 -2.658 RESID 99 (T): CA 60.382 60.382 61.690 -1.308 RESID 99 (T): CB 65.967 65.967 69.656 -3.689 RESID 99 (T): H 8.626 8.626 7.877 0.749 RESID 100 (I): N 129.389 129.389 122.847 6.542 RESID 100 (I): HA 4.358 4.358 3.982 0.376 RESID 100 (I): C 172.710 172.710 175.824 -3.114 RESID 100 (I): CA 55.202 55.202 60.176 -4.974 RESID 100 (I): CB 34.925 34.925 36.706 -1.781 RESID 100 (I): H 8.463 8.463 8.242 0.221 RESID 101 (N): N 123.767 123.767 127.037 -3.270 RESID 101 (N): HA 4.904 4.904 4.767 0.137 RESID 101 (N): C 170.860 170.860 174.654 -3.794 RESID 101 (N): CA 49.884 49.884 52.793 -2.909 RESID 101 (N): CB 38.364 38.364 40.189 -1.825 RESID 101 (N): H 7.878 7.878 8.298 -0.420 RESID 102 (V): N 122.207 122.207 120.397 1.810 RESID 102 (V): HA 4.933 4.933 4.597 0.336 RESID 102 (V): C 175.222 175.222 174.598 0.624 RESID 102 (V): CA 57.981 57.981 60.428 -2.447 RESID 102 (V): CB 31.183 31.183 34.253 -3.070 RESID 102 (V): H 8.503 8.503 8.419 0.084 RESID 103 (E): N 124.079 124.079 126.144 -2.065 RESID 103 (E): HA 4.557 4.557 4.671 -0.114 RESID 103 (E): CA 51.772 51.772 54.437 -2.665 RESID 103 (E): CB 31.226 31.226 34.445 -3.219 RESID 103 (E): H 8.627 8.627 8.769 -0.142 RESID 104 (F): N 121.287 121.287 121.839 -0.552 RESID 104 (F): HA 5.047 5.047 4.889 0.158 RESID 104 (F): C 173.023 173.023 175.174 -2.151 RESID 104 (F): CA 55.305 55.305 55.591 -0.286 RESID 104 (F): CB 38.342 38.342 40.661 -2.319 RESID 104 (F): H 8.778 8.778 8.674 0.104 RESID 105 (A): N 127.703 127.703 132.110 -4.407 RESID 105 (A): HA 4.278 4.278 4.790 -0.512 RESID 105 (A): C 172.939 172.939 175.684 -2.745 RESID 105 (A): CA 48.936 48.936 51.041 -2.105 RESID 105 (A): CB 17.822 17.822 19.235 -1.413 RESID 105 (A): H 8.630 8.630 8.964 -0.334 RESID 106 (K): N 121.259 121.259 121.526 -0.267 RESID 106 (K): HA 4.211 4.211 4.329 -0.118 RESID 106 (K): C 174.939 174.939 177.175 -2.236 RESID 106 (K): CA 52.995 52.995 56.964 -3.969 RESID 106 (K): CB 30.290 30.290 32.843 -2.553 RESID 106 (K): H 8.289 8.289 7.787 0.502 RESID 107 (G): N 111.965 111.965 110.512 1.453 RESID 107 (G): C 171.215 171.215 172.538 -1.323 RESID 107 (G): CA 42.651 42.651 45.473 -2.822 RESID 107 (G): H 8.921 8.921 8.503 0.418 RESID 108 (S): N 114.479 114.479 115.348 -0.869 RESID 108 (S): HA 4.294 4.294 4.494 -0.200 RESID 108 (S): C 172.040 172.040 173.806 -1.766 RESID 108 (S): CA 55.336 55.336 58.163 -2.827 RESID 108 (S): H 8.197 8.197 8.320 -0.123 RESID 109 (K): N 123.374 123.374 121.399 1.975 RESID 109 (K): HA 4.198 4.198 4.490 -0.292 RESID 109 (K): C 173.967 173.967 176.126 -2.159 RESID 109 (K): CA 53.730 53.730 56.873 -3.143 RESID 109 (K): CB 30.137 30.137 33.437 -3.300 RESID 109 (K): H 8.306 8.306 7.725 0.581 RESID 110 (R): N 134.189 134.189 121.846 12.343 RESID 110 (R): HA 4.542 4.542 4.540 0.002 RESID 110 (R): C 173.119 173.119 174.838 -1.719 RESID 110 (R): CA 52.474 52.474 55.000 -2.526 RESID 110 (R): CB 32.296 32.296 32.023 0.273 RESID 111 (D): N 123.210 123.210 121.580 1.630 RESID 111 (D): HA 4.519 4.519 4.764 -0.245 RESID 111 (D): C 174.187 174.187 175.390 -1.203 RESID 111 (D): CA 52.307 52.307 54.722 -2.415 RESID 111 (D): CB 40.206 40.206 41.310 -1.105 RESID 111 (D): H 8.523 8.523 8.333 0.190 RESID 112 (M): HA 4.330 4.330 4.546 -0.216 RESID 112 (M): CA 53.074 53.074 55.621 -2.547 RESID 112 (M): CB 30.057 30.057 34.227 -4.170 RESID 113 (A): N 124.061 124.061 128.331 -4.270 RESID 113 (A): HA 4.229 4.229 4.719 -0.490 RESID 113 (A): C 175.243 175.243 175.462 -0.219 RESID 113 (A): CA 49.967 49.967 51.924 -1.957 RESID 113 (A): CB 16.436 16.436 21.475 -5.039 RESID 113 (A): H 8.214 8.214 8.613 -0.399 RESID 114 (S): N 114.286 114.286 116.355 -2.069 RESID 114 (S): HA 4.376 4.376 4.596 -0.220 RESID 114 (S): CA 55.596 55.596 58.592 -2.996 RESID 114 (S): CB 61.009 61.009 65.362 -4.354 RESID 114 (S): H 8.124 8.124 8.828 -0.704 RESID 119 (R): N 122.813 122.813 124.762 -1.949 RESID 119 (R): HA 4.294 4.294 4.693 -0.399 RESID 119 (R): C 173.654 173.654 174.478 -0.824 RESID 119 (R): CA 53.701 53.701 56.592 -2.891 RESID 119 (R): CB 28.140 28.140 30.273 -2.133 RESID 119 (R): H 8.246 8.246 8.454 -0.208 RESID 120 (I): N 121.624 121.624 118.958 2.666 RESID 120 (I): HA 4.099 4.099 4.617 -0.518 RESID 120 (I): C 173.651 173.651 175.482 -1.831 RESID 120 (I): CA 58.593 58.593 59.807 -1.214 RESID 120 (I): CB 36.091 36.091 39.129 -3.038 RESID 120 (I): H 8.084 8.084 7.934 0.150 RESID 121 (S): N 119.953 119.953 114.664 5.289 RESID 121 (S): HA 4.378 4.378 5.120 -0.742 RESID 121 (S): C 170.780 170.780 172.635 -1.855 RESID 121 (S): CA 55.506 55.506 57.555 -2.049 RESID 121 (S): CB 61.571 61.571 65.417 -3.846 RESID 121 (S): H 8.300 8.300 8.874 -0.574 RESID 123 (A): N 119.892 119.892 122.474 -2.582 RESID 123 (A): HA 4.102 4.102 5.129 -1.027 RESID 123 (A): CA 58.473 58.473 52.947 5.526 RESID 123 (A): H 8.305 8.305 8.772 -0.467 RESID 124 (S): N 122.264 122.264 114.729 7.535 RESID 124 (S): HA 4.384 4.384 4.651 -0.267 RESID 124 (S): CA 55.632 55.632 58.261 -2.629 RESID 124 (S): CB 60.925 60.925 65.326 -4.401 RESID 124 (S): H 8.353 8.353 8.060 0.293 RESID 125 (V): N 121.433 121.433 122.590 -1.157 RESID 125 (V): HA 4.073 4.073 4.261 -0.188 RESID 125 (V): C 173.240 173.240 173.860 -0.620 RESID 125 (V): CA 59.588 59.588 62.670 -3.082 RESID 125 (V): CB 30.198 30.198 33.322 -3.124 RESID 125 (V): H 8.014 8.014 8.676 -0.662 RESID 126 (A): N 127.185 127.185 128.077 -0.892 RESID 126 (A): HA 4.278 4.278 4.663 -0.385 RESID 126 (A): C 175.118 175.118 176.691 -1.573 RESID 126 (A): CA 49.919 49.919 52.794 -2.875 RESID 126 (A): CB 16.532 16.532 19.970 -3.438 RESID 126 (A): H 8.277 8.277 8.340 -0.063 RESID 127 (S): N 115.148 115.148 117.125 -1.977 RESID 127 (S): HA 4.420 4.420 4.509 -0.089 RESID 127 (S): C 172.168 172.168 173.486 -1.318 RESID 127 (S): CA 55.770 55.770 58.874 -3.104 RESID 127 (S): CB 58.992 58.992 63.825 -4.833 RESID 127 (S): H 8.249 8.249 8.518 -0.269 RESID 128 (T): N 115.498 115.498 117.278 -1.780 RESID 128 (T): C 171.392 171.392 172.659 -1.267 RESID 128 (T): CA 59.083 59.083 62.368 -3.285 RESID 128 (T): H 8.050 8.050 7.739 0.311 RESID 129 (A): N 126.543 126.543 129.177 -2.634 RESID 129 (A): HA 4.236 4.236 4.647 -0.411 RESID 129 (A): C 174.650 174.650 175.706 -1.056 RESID 129 (A): CA 49.794 49.794 52.298 -2.504 RESID 129 (A): CB 16.538 16.538 19.955 -3.417 RESID 129 (A): H 8.160 8.160 8.291 -0.131 RESID 130 (I): N 120.371 120.371 121.415 -1.044 RESID 130 (I): HA 4.099 4.099 4.416 -0.317 RESID 130 (I): C 173.651 173.651 174.591 -0.940 RESID 130 (I): CA 58.513 58.513 61.148 -2.635 RESID 130 (I): CB 36.091 36.091 40.159 -4.068 RESID 130 (I): H 8.043 8.043 8.124 -0.081 N HA C CA CB H RESID 5 (V): 0.872 -0.121 -1.505 -2.803 -2.443 -0.318 RESID 6 (L): 1.910 -0.371 -0.973 -1.704 -3.713 0.081 RESID 7 (A): 1.535 -0.385 -1.014 -1.534 -4.470 -0.100 RESID 8 (S): 4.716 -0.372 -0.329 -2.025 -4.143 0.031 RESID 9 (Q): 2.801 -0.607 -1.216 -1.401 -3.990 0.140 RESID 10 (A): 2.098 -1.002 -0.505 -1.193 -4.580 -0.655 RESID 11 (L): 3.269 -0.566 0.053 -1.678 -3.780 -0.103 RESID 12 (S): 0.894 ----- -0.676 -1.941 -8.578 -0.473 RESID 13 (Q): 1.029 -0.178 ----- -1.656 ----- -0.025 RESID 14 (G): 2.047 ----- ----- -1.661 ----- 0.172 RESID 15 (S): 0.949 -0.511 ----- -1.958 -6.442 -0.017 RESID 16 (E): -1.731 -0.143 ----- -3.475 4.961 -0.354 RESID 17 (P): ----- ----- ----- 2.893 ----- ----- RESID 22 (A): -0.077 -0.645 ----- -1.771 -5.647 0.127 RESID 23 (N): -0.522 -0.221 -2.002 -2.659 -3.544 -0.360 RESID 24 (D): -9.137 -0.424 ----- -3.486 -1.002 -0.421 RESID 25 (T): -5.039 0.522 ----- -2.249 -2.943 0.227 RESID 26 (I): 2.489 0.239 -3.212 -2.356 -0.919 0.424 RESID 27 (I): 3.037 0.018 -2.267 -1.960 -4.529 0.722 RESID 28 (L): 1.522 -0.366 -3.704 -2.665 -3.903 0.152 RESID 29 (R): 0.788 -0.063 -3.457 -2.704 -2.298 0.096 RESID 30 (N): -0.153 -0.035 -2.431 -2.872 -2.196 -0.420 RESID 31 (L): -4.208 -0.364 -0.990 -2.866 -2.383 0.271 RESID 32 (N): 2.911 -0.469 ----- -2.472 -2.479 1.101 RESID 33 (P): ----- 0.196 ----- -3.974 -1.326 ----- RESID 34 (H): -3.161 -0.242 ----- -2.322 -3.213 0.552 RESID 35 (S): 3.122 0.397 ----- ----- -3.658 0.650 RESID 36 (T): 1.037 -0.208 ----- -3.690 -1.416 0.394 RESID 37 (M): -1.777 -0.160 ----- -1.797 -2.912 -0.068 RESID 38 (D): -0.922 -0.122 ----- -3.026 -2.275 -0.755 RESID 39 (S): 4.207 0.131 -0.398 -2.522 -1.369 -0.468 RESID 40 (I): 5.075 -0.520 -2.355 -0.517 -2.903 0.220 RESID 41 (L): -3.147 -0.076 -0.628 -2.727 -3.324 0.243 RESID 42 (G): 2.304 ----- -0.665 -0.842 ----- 0.056 RESID 43 (A): -0.674 -0.040 -2.201 -2.477 -2.371 0.179 RESID 44 (L): -4.520 -0.245 -4.425 -1.360 -0.066 -0.369 RESID 45 (A): -1.480 0.315 ----- -3.065 -2.023 -0.425 RESID 46 (P): ----- -0.158 ----- -3.083 -3.263 ----- RESID 47 (Y): -2.557 -0.060 ----- -1.997 -0.993 0.586 RESID 48 (A): -3.072 -0.157 -4.120 -3.149 -0.894 0.846 RESID 49 (V): -2.704 -0.103 -3.210 -3.385 -2.169 -0.069 RESID 50 (L): 3.036 -0.152 -2.891 -2.927 -1.396 -0.051 RESID 51 (S): 2.169 0.070 -2.129 -3.480 -0.564 0.244 RESID 52 (S): 1.858 0.034 -2.682 -1.673 -3.200 0.517 RESID 53 (S): -2.766 -0.013 ----- -2.811 -3.072 -0.197 RESID 54 (N): -2.809 0.258 -4.113 -3.493 -0.231 0.107 RESID 55 (V): -0.496 0.685 -4.167 -3.908 0.051 0.170 RESID 56 (R): -0.221 0.001 -1.797 -1.856 -4.013 -0.016 RESID 57 (V): 2.480 -0.340 -2.228 -1.833 -4.026 0.353 RESID 58 (I): -1.643 -0.182 -3.013 -3.449 -4.811 -1.075 RESID 59 (K): 4.456 -0.254 -2.323 -2.257 -3.153 0.469 RESID 60 (D): 2.739 -0.156 -2.292 -3.562 -2.016 -0.240 RESID 61 (K): 5.268 -0.423 -2.639 -1.414 -3.314 0.240 RESID 62 (Q): -1.778 0.064 -2.000 -2.601 -2.894 0.090 RESID 63 (T): -1.437 -0.284 ----- -0.990 -2.883 -0.333 RESID 64 (Q): -4.269 -0.772 -2.851 -0.046 -4.192 -0.292 RESID 65 (L): -0.111 -0.163 -1.818 -2.094 -5.587 0.252 RESID 66 (N): -0.385 0.049 -3.971 -2.897 -2.261 0.504 RESID 67 (R): -2.264 -0.328 ----- -1.761 -2.395 -0.405 RESID 68 (G): 0.550 ----- ----- -3.107 ----- 1.082 RESID 69 (F): -2.189 0.296 -2.552 -2.558 -1.654 -0.882 RESID 70 (A): -1.130 0.390 -2.639 -4.283 -0.718 0.973 RESID 71 (F): 0.114 0.129 -1.816 -3.675 -4.271 0.110 RESID 72 (I): 3.468 0.151 ----- -3.505 -5.772 0.504 RESID 73 (Q): 3.154 0.519 ----- -2.670 -1.661 0.613 RESID 74 (L): 3.712 0.127 ----- -2.796 -0.039 0.048 RESID 75 (S): ----- -0.283 ----- -2.438 -3.119 ----- RESID 76 (T): 1.830 -0.233 -1.905 -1.664 -2.522 0.097 RESID 77 (I): -0.527 0.210 -2.107 -3.619 -2.325 -0.376 RESID 78 (E): 2.488 0.023 -1.433 -2.692 -1.380 -1.198 RESID 79 (A): 0.757 -0.234 -2.670 -1.682 -3.331 1.846 RESID 80 (A): -1.127 -0.327 -0.121 -1.567 -2.841 -0.513 RESID 81 (Q): 1.747 -0.366 ----- -0.448 -3.365 -0.205 RESID 82 (L): -2.809 0.076 -3.013 -2.795 -2.967 0.750 RESID 83 (L): -0.775 -0.200 -3.346 -2.493 -2.897 0.785 RESID 84 (Q): -1.780 -0.240 -1.494 -1.771 -2.735 -0.422 RESID 85 (I): -0.405 -0.152 ----- -2.224 -2.223 0.124 RESID 86 (L): -3.430 -0.206 -1.868 -3.448 -1.839 -0.003 RESID 87 (Q): -0.488 -0.133 -2.788 -2.101 -2.782 0.487 RESID 88 (A): -1.349 -0.093 -2.145 -3.443 -3.309 -0.675 RESID 89 (L): 1.493 -0.780 0.394 -0.019 -4.410 -0.571 RESID 90 (H): 5.429 -0.630 ----- -2.079 -2.251 0.556 RESID 91 (P): ----- -0.397 ----- -0.945 -2.695 ----- RESID 92 (P): ----- 0.443 ----- -4.781 -1.987 ----- RESID 93 (L): 5.785 -0.784 ----- -0.688 -4.495 0.814 RESID 94 (T): ----- 0.779 ----- -4.434 -0.367 ----- RESID 95 (I): -4.452 0.123 ----- -3.782 -1.561 -0.258 RESID 96 (D): 3.710 0.017 ----- -1.870 -3.144 0.823 RESID 97 (G): -1.210 ----- -4.128 -3.026 ----- 0.795 RESID 98 (K): -2.498 0.208 -3.672 -4.561 0.732 -0.736 RESID 99 (T): 4.040 0.136 -2.658 -1.308 -3.689 0.749 RESID 100 (I): 6.542 0.376 -3.114 -4.974 -1.781 0.221 RESID 101 (N): -3.270 0.137 -3.794 -2.909 -1.825 -0.420 RESID 102 (V): 1.810 0.336 0.624 -2.447 -3.070 0.084 RESID 103 (E): -2.065 -0.114 ----- -2.665 -3.219 -0.142 RESID 104 (F): -0.552 0.158 -2.151 -0.286 -2.319 0.104 RESID 105 (A): -4.407 -0.512 -2.745 -2.105 -1.413 -0.334 RESID 106 (K): -0.267 -0.118 -2.236 -3.969 -2.553 0.502 RESID 107 (G): 1.453 ----- -1.323 -2.822 ----- 0.418 RESID 108 (S): -0.869 -0.200 -1.766 -2.827 ----- -0.123 RESID 109 (K): 1.975 -0.292 -2.159 -3.143 -3.300 0.581 RESID 110 (R): 12.343 0.002 -1.719 -2.526 0.273 ----- RESID 111 (D): 1.630 -0.245 -1.203 -2.415 -1.105 0.190 RESID 112 (M): ----- -0.216 ----- -2.547 -4.170 ----- RESID 113 (A): -4.270 -0.490 -0.219 -1.957 -5.039 -0.399 RESID 114 (S): -2.069 -0.220 ----- -2.996 -4.354 -0.704 RESID 119 (R): -1.949 -0.399 -0.824 -2.891 -2.133 -0.208 RESID 120 (I): 2.666 -0.518 -1.831 -1.214 -3.038 0.150 RESID 121 (S): 5.289 -0.742 -1.855 -2.049 -3.846 -0.574 RESID 123 (A): -2.582 -1.027 ----- 5.526 ----- -0.467 RESID 124 (S): 7.535 -0.267 ----- -2.629 -4.401 0.293 RESID 125 (V): -1.157 -0.188 -0.620 -3.082 -3.124 -0.662 RESID 126 (A): -0.892 -0.385 -1.573 -2.875 -3.438 -0.063 RESID 127 (S): -1.977 -0.089 -1.318 -3.104 -4.833 -0.269 RESID 128 (T): -1.780 ----- -1.267 -3.285 ----- 0.311 RESID 129 (A): -2.634 -0.411 -1.056 -2.504 -3.417 -0.131 RESID 130 (I): -1.044 -0.317 -0.940 -2.635 -4.068 -0.081 DATA CS_STAT_INFO N RMS: 3.110 ppm Count: 110 Average Difference: -0.298 +/- 3.110 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 109 Average Difference: 0.149 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 2.323 ppm Count: 78 Average Difference: 2.021 +/- 1.152 ppm DATA CS_STAT_INFO CA RMS: 2.701 ppm Count: 117 Average Difference: 2.366 +/- 1.309 ppm DATA CS_STAT_INFO CB RMS: 3.220 ppm Count: 107 Average Difference: 2.757 +/- 1.672 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 109 Average Difference: -0.050 +/- 0.501 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.117 110.117 110.178 -0.061 RESID 4 (G): C 171.413 171.413 173.025 -1.612 RESID 4 (G): CA 42.667 42.667 44.832 -2.165 RESID 4 (G): H 8.391 8.391 8.234 0.157 RESID 5 (V): N 119.501 119.501 119.703 -0.202 RESID 5 (V): HA 4.018 4.018 4.236 -0.218 RESID 5 (V): C 173.738 173.738 175.387 -1.649 RESID 5 (V): CA 59.923 59.923 62.580 -2.656 RESID 5 (V): CB 30.111 30.111 32.650 -2.539 RESID 5 (V): H 7.951 7.951 8.245 -0.294 RESID 6 (L): N 125.484 125.484 124.983 0.501 RESID 6 (L): HA 4.280 4.280 4.726 -0.446 RESID 6 (L): C 174.708 174.708 175.175 -0.467 RESID 6 (L): CA 52.535 52.535 54.878 -2.343 RESID 6 (L): CB 39.586 39.586 43.676 -4.090 RESID 6 (L): H 8.248 8.248 8.396 -0.148 RESID 7 (A): N 124.939 124.939 125.715 -0.776 RESID 7 (A): HA 4.234 4.234 4.636 -0.402 RESID 7 (A): C 174.865 174.865 176.296 -1.431 RESID 7 (A): CA 50.136 50.136 52.326 -2.190 RESID 7 (A): CB 16.500 16.500 20.385 -3.885 RESID 7 (A): H 8.241 8.241 8.421 -0.180 RESID 8 (S): N 117.901 117.901 114.249 3.652 RESID 8 (S): HA 4.377 4.377 4.457 -0.080 RESID 8 (S): C 172.221 172.221 174.083 -1.862 RESID 8 (S): CA 56.008 56.008 57.757 -1.749 RESID 8 (S): CB 61.008 61.008 64.757 -3.749 RESID 8 (S): H 8.347 8.347 8.128 0.219 RESID 9 (Q): N 122.019 122.019 123.593 -1.574 RESID 9 (Q): HA 4.302 4.302 4.305 -0.003 RESID 9 (Q): C 173.160 173.160 175.307 -2.147 RESID 9 (Q): CA 53.470 53.470 56.046 -2.576 RESID 9 (Q): CB 26.663 26.663 29.584 -2.921 RESID 9 (Q): H 8.240 8.240 8.439 -0.199 RESID 10 (A): N 124.490 124.490 123.589 0.901 RESID 10 (A): HA 4.238 4.238 4.516 -0.278 RESID 10 (A): C 175.142 175.142 176.196 -1.054 RESID 10 (A): CA 50.121 50.121 51.071 -0.950 RESID 10 (A): CB 16.322 16.322 20.644 -4.322 RESID 10 (A): H 8.132 8.132 8.167 -0.035 RESID 11 (L): N 120.785 120.785 117.470 3.315 RESID 11 (L): HA 4.278 4.278 4.798 -0.520 RESID 11 (L): C 174.929 174.929 175.811 -0.882 RESID 11 (L): CA 52.612 52.612 54.384 -1.772 RESID 11 (L): CB 39.647 39.647 44.538 -4.891 RESID 11 (L): H 8.088 8.088 8.577 -0.489 RESID 12 (S): N 116.121 116.121 115.823 0.298 RESID 12 (S): C 171.977 171.977 173.601 -1.624 RESID 12 (S): CA 55.621 55.621 57.617 -1.996 RESID 12 (S): CB 56.041 56.041 64.080 -8.039 RESID 12 (S): H 8.170 8.170 8.254 -0.083 RESID 13 (Q): N 122.139 122.139 122.544 -0.405 RESID 13 (Q): HA 4.312 4.312 4.569 -0.257 RESID 13 (Q): CA 54.059 54.059 54.883 -0.824 RESID 13 (Q): H 8.368 8.368 8.011 0.357 RESID 14 (G): N 109.259 109.259 109.631 -0.372 RESID 14 (G): CA 42.970 42.970 45.809 -2.839 RESID 14 (G): H 8.378 8.378 8.786 -0.408 RESID 15 (S): N 115.486 115.486 115.856 -0.370 RESID 15 (S): HA 4.378 4.378 4.605 -0.227 RESID 15 (S): CA 55.853 55.853 58.005 -2.152 RESID 15 (S): CB 59.406 59.406 64.076 -4.670 RESID 15 (S): H 8.085 8.085 7.978 0.107 RESID 16 (E): N 120.501 120.501 123.030 -2.529 RESID 16 (E): HA 4.664 4.664 4.739 -0.075 RESID 16 (E): CA 50.628 50.628 54.555 -3.927 RESID 16 (E): CB 36.442 36.442 29.185 7.257 RESID 16 (E): H 8.376 8.376 8.535 -0.159 RESID 17 (P): CA 65.700 65.700 63.447 2.253 RESID 22 (A): N 124.130 124.130 123.036 1.094 RESID 22 (A): HA 4.178 4.178 4.320 -0.142 RESID 22 (A): CA 49.746 49.746 52.656 -2.910 RESID 22 (A): CB 16.789 16.789 17.974 -1.185 RESID 22 (A): H 8.096 8.096 8.579 -0.483 RESID 23 (N): N 117.516 117.516 120.218 -2.702 RESID 23 (N): HA 4.672 4.672 4.860 -0.188 RESID 23 (N): C 171.179 171.179 172.708 -1.529 RESID 23 (N): CA 50.084 50.084 51.910 -1.826 RESID 23 (N): CB 36.737 36.737 41.050 -4.313 RESID 23 (N): H 8.037 8.037 7.993 0.044 RESID 24 (D): N 118.387 118.387 117.180 1.207 RESID 24 (D): HA 4.676 4.676 4.870 -0.194 RESID 24 (D): CA 50.660 50.660 53.859 -3.199 RESID 24 (D): CB 40.670 40.670 42.512 -1.842 RESID 24 (D): H 8.198 8.198 8.567 -0.369 RESID 25 (T): N 114.224 114.224 115.229 -1.005 RESID 25 (T): HA 5.275 5.275 4.713 0.562 RESID 25 (T): CA 59.162 59.162 61.648 -2.486 RESID 25 (T): CB 68.849 68.849 72.386 -3.537 RESID 25 (T): H 8.090 8.090 8.125 -0.035 RESID 26 (I): N 126.637 126.637 122.876 3.761 RESID 26 (I): HA 4.650 4.650 4.515 0.135 RESID 26 (I): C 171.500 171.500 174.271 -2.771 RESID 26 (I): CA 56.930 56.930 61.036 -4.106 RESID 26 (I): CB 38.159 38.159 40.787 -2.628 RESID 26 (I): H 9.314 9.314 9.049 0.265 RESID 27 (I): N 126.764 126.764 122.691 4.073 RESID 27 (I): HA 4.955 4.955 5.023 -0.068 RESID 27 (I): C 171.462 171.462 173.737 -2.275 RESID 27 (I): CA 56.909 56.909 58.796 -1.887 RESID 27 (I): CB 38.397 38.397 42.970 -4.573 RESID 27 (I): H 9.280 9.280 8.016 1.264 RESID 28 (L): N 125.666 125.666 120.972 4.694 RESID 28 (L): HA 4.858 4.858 4.792 0.066 RESID 28 (L): C 172.714 172.714 175.923 -3.209 RESID 28 (L): CA 50.153 50.153 53.029 -2.877 RESID 28 (L): CB 39.943 39.943 45.213 -5.270 RESID 28 (L): H 8.791 8.791 8.303 0.488 RESID 29 (R): N 119.656 119.656 118.701 0.955 RESID 29 (R): HA 5.023 5.023 4.883 0.140 RESID 29 (R): C 172.927 172.927 175.986 -3.059 RESID 29 (R): CA 51.933 51.933 55.122 -3.189 RESID 29 (R): CB 31.298 31.298 34.128 -2.830 RESID 29 (R): H 8.742 8.742 8.630 0.112 RESID 30 (N): N 115.104 115.104 116.480 -1.376 RESID 30 (N): HA 4.319 4.319 4.340 -0.021 RESID 30 (N): C 172.025 172.025 174.450 -2.425 RESID 30 (N): CA 51.550 51.550 54.261 -2.711 RESID 30 (N): CB 35.656 35.656 37.541 -1.885 RESID 30 (N): H 8.292 8.292 8.734 -0.442 RESID 31 (L): N 113.394 113.394 117.218 -3.824 RESID 31 (L): HA 3.915 3.915 4.249 -0.334 RESID 31 (L): C 175.815 175.815 176.236 -0.421 RESID 31 (L): CA 52.148 52.148 54.455 -2.307 RESID 31 (L): CB 39.876 39.876 43.181 -3.305 RESID 31 (L): H 7.602 7.602 7.842 -0.240 RESID 32 (N): N 123.357 123.357 118.778 4.579 RESID 32 (N): HA 4.476 4.476 4.976 -0.500 RESID 32 (N): CA 48.784 48.784 51.444 -2.660 RESID 32 (N): CB 36.284 36.284 38.998 -2.714 RESID 32 (N): H 9.816 9.816 8.334 1.482 RESID 33 (P): HA 4.339 4.339 4.480 -0.141 RESID 33 (P): CA 61.514 61.514 65.285 -3.771 RESID 33 (P): CB 30.320 30.320 32.080 -1.760 RESID 34 (H): N 111.187 111.187 113.901 -2.714 RESID 34 (H): HA 4.402 4.402 4.687 -0.285 RESID 34 (H): CA 53.125 53.125 55.745 -2.619 RESID 34 (H): CB 25.760 25.760 30.482 -4.721 RESID 34 (H): H 8.856 8.856 8.471 0.385 RESID 35 (S): N 118.219 118.219 116.254 1.965 RESID 35 (S): HA 4.718 4.718 4.469 0.249 RESID 35 (S): CB 60.222 60.222 64.074 -3.852 RESID 35 (S): H 8.262 8.262 7.709 0.553 RESID 36 (T): N 114.157 114.157 111.671 2.486 RESID 36 (T): HA 4.545 4.545 4.737 -0.192 RESID 36 (T): CA 56.508 56.508 60.557 -4.049 RESID 36 (T): CB 70.051 70.051 70.380 -0.329 RESID 36 (T): H 8.451 8.451 8.254 0.197 RESID 37 (M): N 119.815 119.815 116.858 2.957 RESID 37 (M): HA 3.943 3.943 4.422 -0.479 RESID 37 (M): CA 56.204 56.204 57.900 -1.696 RESID 37 (M): CB 28.959 28.959 32.673 -3.714 RESID 37 (M): H 8.928 8.928 8.364 0.564 RESID 38 (D): N 115.357 115.357 119.875 -4.518 RESID 38 (D): HA 4.301 4.301 4.541 -0.240 RESID 38 (D): CA 54.750 54.750 56.954 -2.204 RESID 38 (D): CB 37.934 37.934 40.500 -2.566 RESID 38 (D): H 8.096 8.096 8.645 -0.549 RESID 39 (S): N 118.933 118.933 114.271 4.662 RESID 39 (S): HA 4.253 4.253 4.172 0.081 RESID 39 (S): C 174.818 174.818 175.406 -0.588 RESID 39 (S): CA 58.767 58.767 61.042 -2.275 RESID 39 (S): CB 61.631 61.631 63.045 -1.414 RESID 39 (S): H 8.088 8.088 8.307 -0.219 RESID 40 (I): N 124.376 124.376 119.411 4.965 RESID 40 (I): HA 3.538 3.538 4.021 -0.483 RESID 40 (I): C 174.358 174.358 177.371 -3.013 RESID 40 (I): CA 62.936 62.936 63.548 -0.612 RESID 40 (I): CB 35.725 35.725 38.705 -2.980 RESID 40 (I): H 8.009 8.009 7.518 0.491 RESID 41 (L): N 117.914 117.914 119.962 -2.048 RESID 41 (L): HA 3.818 3.818 4.141 -0.323 RESID 41 (L): C 178.292 178.292 177.888 0.404 RESID 41 (L): CA 55.496 55.496 56.606 -1.110 RESID 41 (L): CB 38.574 38.574 41.421 -2.847 RESID 41 (L): H 8.574 8.574 7.737 0.837 RESID 42 (G): N 105.053 105.053 104.260 0.793 RESID 42 (G): C 173.318 173.318 173.474 -0.156 RESID 42 (G): CA 44.283 44.283 45.087 -0.804 RESID 42 (G): H 8.207 8.207 7.866 0.341 RESID 43 (A): N 122.411 122.411 123.329 -0.918 RESID 43 (A): HA 4.245 4.245 4.698 -0.453 RESID 43 (A): C 176.200 176.200 177.303 -1.103 RESID 43 (A): CA 51.148 51.148 52.565 -1.417 RESID 43 (A): CB 17.381 17.381 20.998 -3.617 RESID 43 (A): H 7.571 7.571 7.783 -0.212 RESID 44 (L): N 113.121 113.121 118.714 -5.593 RESID 44 (L): HA 4.514 4.514 4.770 -0.256 RESID 44 (L): C 174.187 174.187 178.420 -4.233 RESID 44 (L): CA 52.247 52.247 54.112 -1.865 RESID 44 (L): CB 40.210 40.210 41.483 -1.273 RESID 44 (L): H 7.533 7.533 7.728 -0.195 RESID 45 (A): N 123.574 123.574 125.534 -1.960 RESID 45 (A): HA 4.313 4.313 4.053 0.260 RESID 45 (A): CA 53.187 53.187 56.175 -2.988 RESID 45 (A): CB 14.134 14.134 16.246 -2.112 RESID 45 (A): H 7.398 7.398 8.646 -1.248 RESID 46 (P): HA 4.043 4.043 4.221 -0.178 RESID 46 (P): CA 61.784 61.784 64.180 -2.396 RESID 46 (P): CB 27.999 27.999 31.194 -3.195 RESID 47 (Y): N 114.404 114.404 117.600 -3.196 RESID 47 (Y): HA 4.527 4.527 4.749 -0.222 RESID 47 (Y): CA 54.406 54.406 56.177 -1.771 RESID 47 (Y): CB 37.537 37.537 38.572 -1.034 RESID 47 (Y): H 7.897 7.897 7.606 0.291 RESID 48 (A): N 119.845 119.845 120.795 -0.950 RESID 48 (A): HA 4.360 4.360 4.702 -0.342 RESID 48 (A): C 171.938 171.938 175.115 -3.177 RESID 48 (A): CA 49.129 49.129 51.015 -1.886 RESID 48 (A): CB 19.614 19.614 21.481 -1.867 RESID 48 (A): H 8.083 8.083 7.334 0.749 RESID 49 (V): N 122.528 122.528 120.119 2.409 RESID 49 (V): HA 3.904 3.904 4.411 -0.507 RESID 49 (V): C 172.490 172.490 174.570 -2.080 RESID 49 (V): CA 60.373 60.373 62.593 -2.220 RESID 49 (V): CB 28.257 28.257 31.301 -3.044 RESID 49 (V): H 8.414 8.414 8.441 -0.027 RESID 50 (L): N 127.924 127.924 122.621 5.303 RESID 50 (L): HA 4.650 4.650 4.831 -0.181 RESID 50 (L): C 172.488 172.488 174.851 -2.363 RESID 50 (L): CA 50.523 50.523 54.094 -3.571 RESID 50 (L): CB 42.647 42.647 43.745 -1.098 RESID 50 (L): H 7.904 7.904 7.674 0.230 RESID 51 (S): N 114.999 114.999 113.302 1.697 RESID 51 (S): HA 4.783 4.783 4.883 -0.100 RESID 51 (S): C 172.827 172.827 174.287 -1.460 RESID 51 (S): CA 53.708 53.708 57.851 -4.143 RESID 51 (S): CB 63.424 63.424 65.542 -2.118 RESID 51 (S): H 8.623 8.623 8.473 0.150 RESID 52 (S): N 118.355 118.355 116.869 1.486 RESID 52 (S): HA 4.301 4.301 4.216 0.085 RESID 52 (S): C 173.242 173.242 176.071 -2.829 RESID 52 (S): CA 58.709 58.709 60.553 -1.844 RESID 52 (S): CB 59.826 59.826 62.921 -3.095 RESID 52 (S): H 9.117 9.117 8.606 0.511 RESID 53 (S): N 114.926 114.926 118.422 -3.496 RESID 53 (S): HA 4.292 4.292 4.206 0.086 RESID 53 (S): CA 57.882 57.882 61.325 -3.443 RESID 53 (S): CB 60.220 60.220 62.907 -2.687 RESID 53 (S): H 8.014 8.014 8.192 -0.178 RESID 54 (N): N 116.432 116.432 119.733 -3.301 RESID 54 (N): HA 4.914 4.914 4.572 0.342 RESID 54 (N): C 170.744 170.744 176.040 -5.296 RESID 54 (N): CA 52.054 52.054 55.511 -3.457 RESID 54 (N): CB 38.952 38.952 38.803 0.149 RESID 54 (N): H 7.996 7.996 7.844 0.152 RESID 55 (V): N 118.877 118.877 120.916 -2.039 RESID 55 (V): HA 4.891 4.891 4.042 0.849 RESID 55 (V): C 171.238 171.238 175.314 -4.076 RESID 55 (V): CA 58.709 58.709 63.111 -4.402 RESID 55 (V): CB 31.652 31.652 29.338 2.314 RESID 55 (V): H 7.421 7.421 7.287 0.134 RESID 56 (R): N 125.757 125.757 128.826 -3.069 RESID 56 (R): HA 4.708 4.708 4.654 0.054 RESID 56 (R): C 172.321 172.321 174.123 -1.802 RESID 56 (R): CA 51.878 51.878 54.144 -2.266 RESID 56 (R): CB 30.211 30.211 32.218 -2.007 RESID 56 (R): H 9.011 9.011 8.841 0.170 RESID 57 (V): N 125.646 125.646 125.936 -0.290 RESID 57 (V): HA 3.878 3.878 4.193 -0.315 RESID 57 (V): C 172.129 172.129 174.551 -2.422 RESID 57 (V): CA 59.043 59.043 60.029 -0.986 RESID 57 (V): CB 30.019 30.019 33.329 -3.310 RESID 57 (V): H 8.794 8.794 8.615 0.179 RESID 58 (I): N 127.547 127.547 130.741 -3.194 RESID 58 (I): HA 4.049 4.049 4.142 -0.093 RESID 58 (I): C 172.672 172.672 175.633 -2.961 RESID 58 (I): CA 57.246 57.246 60.819 -3.573 RESID 58 (I): CB 32.839 32.839 38.670 -5.831 RESID 58 (I): H 7.259 7.259 8.320 -1.061 RESID 59 (K): N 127.231 127.231 123.997 3.234 RESID 59 (K): HA 4.532 4.532 4.642 -0.110 RESID 59 (K): C 173.119 173.119 175.464 -2.345 RESID 59 (K): CA 52.444 52.444 54.759 -2.315 RESID 59 (K): CB 32.374 32.374 34.559 -2.185 RESID 59 (K): H 8.571 8.571 8.046 0.525 RESID 60 (D): N 123.232 123.232 121.195 2.037 RESID 60 (D): HA 4.496 4.496 4.692 -0.196 RESID 60 (D): C 174.118 174.118 175.784 -1.666 RESID 60 (D): CA 50.786 50.786 53.527 -2.741 RESID 60 (D): CB 40.058 40.058 42.344 -2.286 RESID 60 (D): H 8.527 8.527 8.725 -0.198 RESID 61 (K): N 125.977 125.977 120.823 5.154 RESID 61 (K): HA 3.918 3.918 4.286 -0.368 RESID 61 (K): C 174.696 174.696 177.479 -2.783 RESID 61 (K): CA 56.017 56.017 58.368 -2.351 RESID 61 (K): CB 29.813 29.813 32.921 -3.108 RESID 61 (K): H 8.770 8.770 8.485 0.285 RESID 62 (Q): N 116.732 116.732 118.482 -1.750 RESID 62 (Q): HA 4.252 4.252 4.159 0.093 RESID 62 (Q): C 174.793 174.793 176.878 -2.085 RESID 62 (Q): CA 55.001 55.001 57.517 -2.516 RESID 62 (Q): CB 26.516 26.516 29.424 -2.908 RESID 62 (Q): H 8.538 8.538 8.506 0.032 RESID 63 (T): N 108.519 108.519 111.376 -2.857 RESID 63 (T): HA 4.265 4.265 4.567 -0.302 RESID 63 (T): CA 59.302 59.302 59.897 -0.595 RESID 63 (T): CB 67.891 67.891 71.076 -3.185 RESID 63 (T): H 7.882 7.882 8.015 -0.133 RESID 64 (Q): N 113.890 113.890 120.357 -6.467 RESID 64 (Q): HA 3.829 3.829 4.583 -0.754 RESID 64 (Q): C 172.129 172.129 174.930 -2.801 RESID 64 (Q): CA 54.560 54.560 54.882 -0.322 RESID 64 (Q): CB 23.812 23.812 27.013 -3.201 RESID 64 (Q): H 8.188 8.188 8.644 -0.456 RESID 65 (L): N 119.516 119.516 119.964 -0.448 RESID 65 (L): HA 4.463 4.463 4.583 -0.120 RESID 65 (L): C 174.174 174.174 175.368 -1.194 RESID 65 (L): CA 51.024 51.024 52.965 -1.941 RESID 65 (L): CB 39.608 39.608 45.849 -6.241 RESID 65 (L): H 7.682 7.682 7.366 0.316 RESID 66 (N): N 117.776 117.776 118.213 -0.437 RESID 66 (N): HA 4.958 4.958 4.737 0.221 RESID 66 (N): C 171.913 171.913 176.649 -4.736 RESID 66 (N): CA 50.440 50.440 53.789 -3.349 RESID 66 (N): CB 36.771 36.771 38.957 -2.186 RESID 66 (N): H 8.771 8.771 8.399 0.372 RESID 67 (R): N 117.508 117.508 122.267 -4.759 RESID 67 (R): HA 4.193 4.193 4.365 -0.172 RESID 67 (R): CA 53.615 53.615 55.907 -2.292 RESID 67 (R): CB 28.137 28.137 30.545 -2.408 RESID 67 (R): H 8.313 8.313 8.405 -0.092 RESID 68 (G): N 107.904 107.904 106.463 1.441 RESID 68 (G): CA 42.842 42.842 45.517 -2.675 RESID 68 (G): H 9.437 9.437 8.705 0.732 RESID 69 (F): N 113.804 113.804 116.324 -2.520 RESID 69 (F): HA 5.754 5.754 5.456 0.298 RESID 69 (F): C 170.151 170.151 172.852 -2.701 RESID 69 (F): CA 51.625 51.625 54.173 -2.548 RESID 69 (F): CB 39.587 39.587 41.411 -1.824 RESID 69 (F): H 6.750 6.750 7.694 -0.944 RESID 70 (A): N 118.965 118.965 119.130 -0.165 RESID 70 (A): HA 4.807 4.807 3.878 0.929 RESID 70 (A): C 171.693 171.693 174.347 -2.654 RESID 70 (A): CA 47.155 47.155 51.059 -3.904 RESID 70 (A): CB 21.153 21.153 21.626 -0.473 RESID 70 (A): H 8.526 8.526 7.521 1.005 RESID 71 (F): N 117.469 117.469 117.310 0.159 RESID 71 (F): HA 5.537 5.537 5.335 0.202 RESID 71 (F): C 172.630 172.630 174.450 -1.820 RESID 71 (F): CA 52.609 52.609 56.096 -3.487 RESID 71 (F): CB 39.675 39.675 44.157 -4.482 RESID 71 (F): H 8.824 8.824 8.664 0.160 RESID 72 (I): N 122.867 122.867 121.443 1.424 RESID 72 (I): HA 5.022 5.022 4.810 0.212 RESID 72 (I): CA 56.881 56.881 60.173 -3.292 RESID 72 (I): CB 37.031 37.031 41.708 -4.677 RESID 72 (I): H 9.555 9.555 9.144 0.411 RESID 73 (Q): N 128.422 128.422 128.412 0.010 RESID 73 (Q): HA 5.170 5.170 4.328 0.842 RESID 73 (Q): CA 52.252 52.252 56.617 -4.365 RESID 73 (Q): CB 28.291 28.291 29.688 -1.397 RESID 73 (Q): H 8.964 8.964 8.167 0.797 RESID 74 (L): N 126.707 126.707 126.474 0.233 RESID 74 (L): HA 4.789 4.789 4.606 0.183 RESID 74 (L): CA 50.617 50.617 54.220 -3.603 RESID 74 (L): CB 44.885 44.885 45.183 -0.298 RESID 74 (L): H 8.420 8.420 8.375 0.045 RESID 75 (S): HA 4.284 4.284 5.082 -0.798 RESID 75 (S): CA 55.390 55.390 55.643 -0.253 RESID 75 (S): CB 61.275 61.275 65.077 -3.802 RESID 76 (T): N 116.193 116.193 116.717 -0.524 RESID 76 (T): HA 3.994 3.994 4.073 -0.079 RESID 76 (T): C 174.630 174.630 176.197 -1.567 RESID 76 (T): CA 64.225 64.225 65.518 -1.293 RESID 76 (T): CB 66.003 66.003 68.503 -2.500 RESID 76 (T): H 8.614 8.614 8.606 0.008 RESID 77 (I): N 120.400 120.400 120.034 0.366 RESID 77 (I): HA 3.911 3.911 3.857 0.054 RESID 77 (I): C 175.577 175.577 177.611 -2.034 RESID 77 (I): CA 61.264 61.264 64.172 -2.908 RESID 77 (I): CB 35.379 35.379 37.770 -2.390 RESID 77 (I): H 8.044 8.044 8.339 -0.295 RESID 78 (E): N 120.562 120.562 120.456 0.106 RESID 78 (E): HA 4.062 4.062 3.977 0.085 RESID 78 (E): C 176.596 176.596 178.521 -1.925 RESID 78 (E): CA 56.355 56.355 59.679 -3.324 RESID 78 (E): CB 27.668 27.668 29.066 -1.398 RESID 78 (E): H 7.548 7.548 8.291 -0.743 RESID 79 (A): N 122.789 122.789 120.462 2.327 RESID 79 (A): HA 3.923 3.923 4.172 -0.249 RESID 79 (A): C 175.736 175.736 179.065 -3.329 RESID 79 (A): CA 52.649 52.649 54.720 -2.071 RESID 79 (A): CB 15.305 15.305 18.248 -2.943 RESID 79 (A): H 9.279 9.279 8.437 0.842 RESID 80 (A): N 118.643 118.643 120.557 -1.914 RESID 80 (A): HA 4.001 4.001 3.919 0.082 RESID 80 (A): C 177.943 177.943 179.166 -1.223 RESID 80 (A): CA 52.521 52.521 53.997 -1.476 RESID 80 (A): CB 15.281 15.281 19.213 -3.932 RESID 80 (A): H 7.688 7.688 7.374 0.314 RESID 81 (Q): N 116.877 116.877 119.426 -2.549 RESID 81 (Q): HA 4.015 4.015 4.097 -0.082 RESID 81 (Q): CA 55.760 55.760 58.683 -2.923 RESID 81 (Q): CB 25.786 25.786 28.596 -2.810 RESID 81 (Q): H 7.593 7.593 8.317 -0.724 RESID 82 (L): N 119.946 119.946 120.477 -0.531 RESID 82 (L): HA 4.121 4.121 4.082 0.039 RESID 82 (L): C 175.358 175.358 178.985 -3.627 RESID 82 (L): CA 54.781 54.781 57.344 -2.563 RESID 82 (L): CB 38.240 38.240 41.973 -3.733 RESID 82 (L): H 8.258 8.258 8.214 0.044 RESID 83 (L): N 119.288 119.288 118.273 1.015 RESID 83 (L): HA 3.585 3.585 4.040 -0.455 RESID 83 (L): C 175.365 175.365 178.453 -3.088 RESID 83 (L): CA 56.142 56.142 57.598 -1.456 RESID 83 (L): CB 38.875 38.875 42.220 -3.345 RESID 83 (L): H 8.407 8.407 7.945 0.462 RESID 84 (Q): N 115.391 115.391 118.191 -2.800 RESID 84 (Q): HA 3.878 3.878 4.071 -0.193 RESID 84 (Q): C 176.472 176.472 178.933 -2.461 RESID 84 (Q): CA 56.142 56.142 58.951 -2.809 RESID 84 (Q): CB 25.733 25.733 28.167 -2.434 RESID 84 (Q): H 7.347 7.347 7.760 -0.413 RESID 85 (I): N 119.593 119.593 121.401 -1.808 RESID 85 (I): HA 3.607 3.607 3.638 -0.031 RESID 85 (I): CA 61.779 61.779 64.584 -2.805 RESID 85 (I): CB 35.948 35.948 37.675 -1.727 RESID 85 (I): H 7.650 7.650 7.326 0.324 RESID 86 (L): N 116.537 116.537 117.851 -1.314 RESID 86 (L): HA 3.757 3.757 3.978 -0.221 RESID 86 (L): C 177.610 177.610 178.547 -0.937 RESID 86 (L): CA 54.521 54.521 57.617 -3.096 RESID 86 (L): CB 39.226 39.226 41.370 -2.144 RESID 86 (L): H 8.410 8.410 8.200 0.210 RESID 87 (Q): N 115.959 115.959 117.543 -1.584 RESID 87 (Q): HA 4.009 4.009 4.081 -0.072 RESID 87 (Q): C 174.156 174.156 176.539 -2.383 RESID 87 (Q): CA 55.735 55.735 57.577 -1.842 RESID 87 (Q): CB 25.516 25.516 28.787 -3.271 RESID 87 (Q): H 8.406 8.406 7.532 0.874 RESID 88 (A): N 120.044 120.044 121.384 -1.340 RESID 88 (A): HA 4.338 4.338 4.536 -0.198 RESID 88 (A): C 174.373 174.373 176.073 -1.700 RESID 88 (A): CA 48.933 48.933 51.906 -2.973 RESID 88 (A): CB 16.681 16.681 19.769 -3.088 RESID 88 (A): H 7.110 7.110 7.677 -0.567 RESID 89 (L): N 119.696 119.696 115.646 4.050 RESID 89 (L): HA 3.929 3.929 4.938 -1.009 RESID 89 (L): C 175.387 175.387 174.599 0.788 RESID 89 (L): CA 53.364 53.364 54.597 -1.233 RESID 89 (L): CB 39.775 39.775 44.196 -4.421 RESID 89 (L): H 6.693 6.693 7.401 -0.708 RESID 90 (H): N 120.136 120.136 117.786 2.350 RESID 90 (H): HA 4.419 4.419 5.007 -0.588 RESID 90 (H): CA 50.226 50.226 53.635 -3.409 RESID 90 (H): CB 27.853 27.853 31.985 -4.132 RESID 90 (H): H 8.299 8.299 8.441 -0.142 RESID 91 (P): HA 4.367 4.367 4.821 -0.454 RESID 91 (P): CA 60.550 60.550 61.582 -1.032 RESID 91 (P): CB 29.416 29.416 31.485 -2.069 RESID 92 (P): HA 4.815 4.815 4.376 0.439 RESID 92 (P): CA 59.812 59.812 63.877 -4.065 RESID 92 (P): CB 30.119 30.119 31.878 -1.759 RESID 93 (L): N 121.469 121.469 121.916 -0.447 RESID 93 (L): HA 3.954 3.954 4.320 -0.366 RESID 93 (L): CA 53.500 53.500 55.688 -2.188 RESID 93 (L): CB 39.889 39.889 40.558 -0.669 RESID 93 (L): H 8.404 8.404 8.195 0.209 RESID 94 (T): HA 5.276 5.276 4.529 0.747 RESID 94 (T): CA 57.077 57.077 61.540 -4.463 RESID 94 (T): CB 69.076 69.076 69.999 -0.923 RESID 95 (I): N 121.239 121.239 126.046 -4.807 RESID 95 (I): HA 4.184 4.184 4.203 -0.019 RESID 95 (I): CA 58.054 58.054 61.378 -3.324 RESID 95 (I): CB 37.534 37.534 38.977 -1.443 RESID 95 (I): H 8.317 8.317 8.627 -0.310 RESID 96 (D): N 130.909 130.909 125.586 5.323 RESID 96 (D): HA 4.292 4.292 4.311 -0.019 RESID 96 (D): CA 53.001 53.001 55.353 -2.352 RESID 96 (D): CB 37.114 37.114 40.004 -2.889 RESID 96 (D): H 9.837 9.837 8.986 0.851 RESID 97 (G): N 102.578 102.578 103.365 -0.787 RESID 97 (G): C 170.992 170.992 175.116 -4.124 RESID 97 (G): CA 42.754 42.754 45.840 -3.087 RESID 97 (G): H 8.638 8.638 8.041 0.597 RESID 98 (K): N 120.330 120.330 121.725 -1.395 RESID 98 (K): HA 4.629 4.629 4.362 0.267 RESID 98 (K): C 172.675 172.675 176.134 -3.459 RESID 98 (K): CA 50.304 50.304 55.121 -4.817 RESID 98 (K): CB 31.136 31.136 30.304 0.832 RESID 98 (K): H 7.440 7.440 8.061 -0.621 RESID 99 (T): N 119.612 119.612 115.236 4.376 RESID 99 (T): HA 4.356 4.356 4.216 0.140 RESID 99 (T): C 171.511 171.511 174.579 -3.068 RESID 99 (T): CA 60.382 60.382 61.661 -1.279 RESID 99 (T): CB 65.967 65.967 69.578 -3.611 RESID 99 (T): H 8.626 8.626 7.847 0.779 RESID 100 (I): N 129.389 129.389 122.774 6.615 RESID 100 (I): HA 4.358 4.358 4.070 0.288 RESID 100 (I): C 172.710 172.710 176.420 -3.710 RESID 100 (I): CA 55.202 55.202 59.460 -4.258 RESID 100 (I): CB 34.925 34.925 37.188 -2.263 RESID 100 (I): H 8.463 8.463 8.213 0.250 RESID 101 (N): N 123.767 123.767 125.972 -2.205 RESID 101 (N): HA 4.904 4.904 4.799 0.105 RESID 101 (N): C 170.860 170.860 174.676 -3.816 RESID 101 (N): CA 49.884 49.884 53.730 -3.845 RESID 101 (N): CB 38.364 38.364 39.705 -1.341 RESID 101 (N): H 7.878 7.878 8.094 -0.216 RESID 102 (V): N 122.207 122.207 118.775 3.432 RESID 102 (V): HA 4.933 4.933 4.202 0.731 RESID 102 (V): C 175.222 175.222 174.312 0.910 RESID 102 (V): CA 57.981 57.981 62.061 -4.080 RESID 102 (V): CB 31.183 31.183 32.922 -1.739 RESID 102 (V): H 8.503 8.503 8.365 0.138 RESID 103 (E): N 124.079 124.079 126.562 -2.483 RESID 103 (E): HA 4.557 4.557 4.291 0.266 RESID 103 (E): CA 51.772 51.772 54.703 -2.931 RESID 103 (E): CB 31.226 31.226 33.875 -2.649 RESID 103 (E): H 8.627 8.627 8.600 0.027 RESID 104 (F): N 121.287 121.287 118.560 2.727 RESID 104 (F): HA 5.047 5.047 5.449 -0.402 RESID 104 (F): C 173.023 173.023 174.574 -1.551 RESID 104 (F): CA 55.305 55.305 54.904 0.401 RESID 104 (F): CB 38.342 38.342 40.987 -2.645 RESID 104 (F): H 8.778 8.778 7.804 0.974 RESID 105 (A): N 127.703 127.703 123.292 4.411 RESID 105 (A): HA 4.278 4.278 4.710 -0.432 RESID 105 (A): C 172.939 172.939 177.408 -4.469 RESID 105 (A): CA 48.936 48.936 51.605 -2.669 RESID 105 (A): CB 17.822 17.822 19.722 -1.900 RESID 105 (A): H 8.630 8.630 9.051 -0.421 RESID 106 (K): N 121.259 121.259 119.781 1.478 RESID 106 (K): HA 4.211 4.211 4.261 -0.050 RESID 106 (K): C 174.939 174.939 176.092 -1.153 RESID 106 (K): CA 52.995 52.995 56.265 -3.270 RESID 106 (K): CB 30.290 30.290 32.364 -2.074 RESID 106 (K): H 8.289 8.289 7.734 0.555 RESID 107 (G): N 111.965 111.965 108.807 3.158 RESID 107 (G): C 171.215 171.215 173.442 -2.227 RESID 107 (G): CA 42.651 42.651 44.962 -2.311 RESID 107 (G): H 8.921 8.921 8.462 0.459 RESID 108 (S): N 114.479 114.479 113.446 1.033 RESID 108 (S): HA 4.294 4.294 4.836 -0.542 RESID 108 (S): C 172.040 172.040 172.372 -0.332 RESID 108 (S): CA 55.336 55.336 57.991 -2.655 RESID 108 (S): H 8.197 8.197 8.090 0.107 RESID 109 (K): N 123.374 123.374 122.913 0.461 RESID 109 (K): HA 4.198 4.198 4.528 -0.330 RESID 109 (K): C 173.967 173.967 174.517 -0.550 RESID 109 (K): CA 53.730 53.730 55.960 -2.230 RESID 109 (K): CB 30.137 30.137 34.876 -4.739 RESID 109 (K): H 8.306 8.306 8.635 -0.329 RESID 110 (R): N 134.189 134.189 121.515 12.674 RESID 110 (R): HA 4.542 4.542 4.916 -0.374 RESID 110 (R): C 173.119 173.119 174.512 -1.393 RESID 110 (R): CA 52.474 52.474 55.193 -2.719 RESID 110 (R): CB 32.296 32.296 33.070 -0.774 RESID 111 (D): N 123.210 123.210 120.952 2.258 RESID 111 (D): HA 4.519 4.519 5.007 -0.488 RESID 111 (D): C 174.187 174.187 174.397 -0.210 RESID 111 (D): CA 52.307 52.307 53.489 -1.182 RESID 111 (D): CB 40.206 40.206 44.297 -4.091 RESID 111 (D): H 8.523 8.523 8.565 -0.042 RESID 112 (M): HA 4.330 4.330 4.631 -0.301 RESID 112 (M): CA 53.074 53.074 54.735 -1.661 RESID 112 (M): CB 30.057 30.057 34.389 -4.332 RESID 113 (A): N 124.061 124.061 124.479 -0.418 RESID 113 (A): HA 4.229 4.229 4.849 -0.620 RESID 113 (A): C 175.243 175.243 175.836 -0.593 RESID 113 (A): CA 49.967 49.967 51.514 -1.547 RESID 113 (A): CB 16.436 16.436 20.745 -4.309 RESID 113 (A): H 8.214 8.214 8.294 -0.080 RESID 114 (S): N 114.286 114.286 114.434 -0.148 RESID 114 (S): HA 4.376 4.376 4.708 -0.332 RESID 114 (S): CA 55.596 55.596 58.152 -2.556 RESID 114 (S): CB 61.009 61.009 64.010 -3.001 RESID 114 (S): H 8.124 8.124 8.434 -0.310 RESID 119 (R): N 122.813 122.813 119.443 3.370 RESID 119 (R): HA 4.294 4.294 4.505 -0.211 RESID 119 (R): C 173.654 173.654 175.334 -1.680 RESID 119 (R): CA 53.701 53.701 55.929 -2.228 RESID 119 (R): CB 28.140 28.140 29.789 -1.649 RESID 119 (R): H 8.246 8.246 8.459 -0.213 RESID 120 (I): N 121.624 121.624 117.086 4.538 RESID 120 (I): HA 4.099 4.099 4.712 -0.613 RESID 120 (I): C 173.651 173.651 175.079 -1.428 RESID 120 (I): CA 58.593 58.593 60.000 -1.407 RESID 120 (I): CB 36.091 36.091 40.590 -4.498 RESID 120 (I): H 8.084 8.084 8.050 0.034 RESID 121 (S): N 119.953 119.953 116.602 3.351 RESID 121 (S): HA 4.378 4.378 4.752 -0.374 RESID 121 (S): C 170.780 170.780 174.184 -3.404 RESID 121 (S): CA 55.506 55.506 57.574 -2.068 RESID 121 (S): CB 61.571 61.571 63.750 -2.179 RESID 121 (S): H 8.300 8.300 8.404 -0.104 RESID 123 (A): N 119.892 119.892 122.271 -2.379 RESID 123 (A): HA 4.102 4.102 4.415 -0.313 RESID 123 (A): CA 58.473 58.473 52.389 6.084 RESID 123 (A): H 8.305 8.305 8.358 -0.053 RESID 124 (S): N 122.264 122.264 114.640 7.624 RESID 124 (S): HA 4.384 4.384 4.812 -0.428 RESID 124 (S): CA 55.632 55.632 57.990 -2.358 RESID 124 (S): CB 60.925 60.925 64.717 -3.792 RESID 124 (S): H 8.353 8.353 8.089 0.264 RESID 125 (V): N 121.433 121.433 119.887 1.546 RESID 125 (V): HA 4.073 4.073 4.297 -0.224 RESID 125 (V): C 173.240 173.240 174.884 -1.644 RESID 125 (V): CA 59.588 59.588 62.171 -2.583 RESID 125 (V): CB 30.198 30.198 34.303 -4.105 RESID 125 (V): H 8.014 8.014 8.230 -0.216 RESID 126 (A): N 127.185 127.185 127.313 -0.128 RESID 126 (A): HA 4.278 4.278 4.841 -0.563 RESID 126 (A): C 175.118 175.118 176.337 -1.219 RESID 126 (A): CA 49.919 49.919 51.760 -1.841 RESID 126 (A): CB 16.532 16.532 19.218 -2.686 RESID 126 (A): H 8.277 8.277 8.625 -0.348 RESID 127 (S): N 115.148 115.148 115.207 -0.059 RESID 127 (S): HA 4.420 4.420 4.800 -0.380 RESID 127 (S): C 172.168 172.168 174.058 -1.890 RESID 127 (S): CA 55.770 55.770 58.407 -2.637 RESID 127 (S): CB 58.992 58.992 63.813 -4.821 RESID 127 (S): H 8.249 8.249 8.473 -0.224 RESID 128 (T): N 115.498 115.498 114.483 1.015 RESID 128 (T): C 171.392 171.392 172.669 -1.277 RESID 128 (T): CA 59.083 59.083 60.830 -1.747 RESID 128 (T): H 8.050 8.050 8.285 -0.235 RESID 129 (A): N 126.543 126.543 123.648 2.895 RESID 129 (A): HA 4.236 4.236 5.018 -0.782 RESID 129 (A): C 174.650 174.650 175.631 -0.981 RESID 129 (A): CA 49.794 49.794 51.423 -1.629 RESID 129 (A): CB 16.538 16.538 20.222 -3.684 RESID 129 (A): H 8.160 8.160 8.500 -0.340 RESID 130 (I): N 120.371 120.371 119.964 0.407 RESID 130 (I): HA 4.099 4.099 4.140 -0.041 RESID 130 (I): C 173.651 173.651 175.943 -2.292 RESID 130 (I): CA 58.513 58.513 61.762 -3.249 RESID 130 (I): CB 36.091 36.091 38.355 -2.264 RESID 130 (I): H 8.043 8.043 8.231 -0.188 N HA C CA CB H RESID 5 (V): -0.202 -0.218 -1.649 -2.656 -2.539 -0.294 RESID 6 (L): 0.501 -0.446 -0.467 -2.343 -4.090 -0.148 RESID 7 (A): -0.776 -0.402 -1.431 -2.190 -3.885 -0.180 RESID 8 (S): 3.652 -0.080 -1.862 -1.749 -3.749 0.219 RESID 9 (Q): -1.574 -0.003 -2.147 -2.576 -2.921 -0.199 RESID 10 (A): 0.901 -0.278 -1.054 -0.950 -4.322 -0.035 RESID 11 (L): 3.315 -0.520 -0.882 -1.772 -4.891 -0.489 RESID 12 (S): 0.298 ----- -1.624 -1.996 -8.039 -0.083 RESID 13 (Q): -0.405 -0.257 ----- -0.824 ----- 0.357 RESID 14 (G): -0.372 ----- ----- -2.839 ----- -0.408 RESID 15 (S): -0.370 -0.227 ----- -2.152 -4.670 0.107 RESID 16 (E): -2.529 -0.075 ----- -3.927 7.257 -0.159 RESID 17 (P): ----- ----- ----- 2.253 ----- ----- RESID 22 (A): 1.094 -0.142 ----- -2.910 -1.185 -0.483 RESID 23 (N): -2.702 -0.188 -1.529 -1.826 -4.313 0.044 RESID 24 (D): 1.207 -0.194 ----- -3.199 -1.842 -0.369 RESID 25 (T): -1.005 0.562 ----- -2.486 -3.537 -0.035 RESID 26 (I): 3.761 0.135 -2.771 -4.106 -2.628 0.265 RESID 27 (I): 4.073 -0.068 -2.275 -1.887 -4.573 1.264 RESID 28 (L): 4.694 0.066 -3.209 -2.877 -5.270 0.488 RESID 29 (R): 0.955 0.140 -3.059 -3.189 -2.830 0.112 RESID 30 (N): -1.376 -0.021 -2.425 -2.711 -1.885 -0.442 RESID 31 (L): -3.824 -0.334 -0.421 -2.307 -3.305 -0.240 RESID 32 (N): 4.579 -0.500 ----- -2.660 -2.714 1.482 RESID 33 (P): ----- -0.141 ----- -3.771 -1.760 ----- RESID 34 (H): -2.714 -0.285 ----- -2.619 -4.721 0.385 RESID 35 (S): 1.965 0.249 ----- ----- -3.852 0.553 RESID 36 (T): 2.486 -0.192 ----- -4.049 -0.329 0.197 RESID 37 (M): 2.957 -0.479 ----- -1.696 -3.714 0.564 RESID 38 (D): -4.518 -0.240 ----- -2.204 -2.566 -0.549 RESID 39 (S): 4.662 0.081 -0.588 -2.275 -1.414 -0.219 RESID 40 (I): 4.965 -0.483 -3.013 -0.612 -2.980 0.491 RESID 41 (L): -2.048 -0.323 0.404 -1.110 -2.847 0.837 RESID 42 (G): 0.793 ----- -0.156 -0.804 ----- 0.341 RESID 43 (A): -0.918 -0.453 -1.103 -1.417 -3.617 -0.212 RESID 44 (L): -5.593 -0.256 -4.233 -1.865 -1.273 -0.195 RESID 45 (A): -1.960 0.260 ----- -2.988 -2.112 -1.248 RESID 46 (P): ----- -0.178 ----- -2.396 -3.195 ----- RESID 47 (Y): -3.196 -0.222 ----- -1.771 -1.034 0.291 RESID 48 (A): -0.950 -0.342 -3.177 -1.886 -1.867 0.749 RESID 49 (V): 2.409 -0.507 -2.080 -2.220 -3.044 -0.027 RESID 50 (L): 5.303 -0.181 -2.363 -3.571 -1.098 0.230 RESID 51 (S): 1.697 -0.100 -1.460 -4.143 -2.118 0.150 RESID 52 (S): 1.486 0.085 -2.829 -1.844 -3.095 0.511 RESID 53 (S): -3.496 0.086 ----- -3.443 -2.687 -0.178 RESID 54 (N): -3.301 0.342 -5.296 -3.457 0.149 0.152 RESID 55 (V): -2.039 0.849 -4.076 -4.402 2.314 0.134 RESID 56 (R): -3.069 0.054 -1.802 -2.266 -2.007 0.170 RESID 57 (V): -0.290 -0.315 -2.422 -0.986 -3.310 0.179 RESID 58 (I): -3.194 -0.093 -2.961 -3.573 -5.831 -1.061 RESID 59 (K): 3.234 -0.110 -2.345 -2.315 -2.185 0.525 RESID 60 (D): 2.037 -0.196 -1.666 -2.741 -2.286 -0.198 RESID 61 (K): 5.154 -0.368 -2.783 -2.351 -3.108 0.285 RESID 62 (Q): -1.750 0.093 -2.085 -2.516 -2.908 0.032 RESID 63 (T): -2.857 -0.302 ----- -0.595 -3.185 -0.133 RESID 64 (Q): -6.467 -0.754 -2.801 -0.322 -3.201 -0.456 RESID 65 (L): -0.448 -0.120 -1.194 -1.941 -6.241 0.316 RESID 66 (N): -0.437 0.221 -4.736 -3.349 -2.186 0.372 RESID 67 (R): -4.759 -0.172 ----- -2.292 -2.408 -0.092 RESID 68 (G): 1.441 ----- ----- -2.675 ----- 0.732 RESID 69 (F): -2.520 0.298 -2.701 -2.548 -1.824 -0.944 RESID 70 (A): -0.165 0.929 -2.654 -3.904 -0.473 1.005 RESID 71 (F): 0.159 0.202 -1.820 -3.487 -4.482 0.160 RESID 72 (I): 1.424 0.212 ----- -3.292 -4.677 0.411 RESID 73 (Q): 0.010 0.842 ----- -4.365 -1.397 0.797 RESID 74 (L): 0.233 0.183 ----- -3.603 -0.298 0.045 RESID 75 (S): ----- -0.798 ----- -0.253 -3.802 ----- RESID 76 (T): -0.524 -0.079 -1.567 -1.293 -2.500 0.008 RESID 77 (I): 0.366 0.054 -2.034 -2.908 -2.390 -0.295 RESID 78 (E): 0.106 0.085 -1.925 -3.324 -1.398 -0.743 RESID 79 (A): 2.327 -0.249 -3.329 -2.071 -2.943 0.842 RESID 80 (A): -1.914 0.082 -1.223 -1.476 -3.932 0.314 RESID 81 (Q): -2.549 -0.082 ----- -2.923 -2.810 -0.724 RESID 82 (L): -0.531 0.039 -3.627 -2.563 -3.733 0.044 RESID 83 (L): 1.015 -0.455 -3.088 -1.456 -3.345 0.462 RESID 84 (Q): -2.800 -0.193 -2.461 -2.809 -2.434 -0.413 RESID 85 (I): -1.808 -0.031 ----- -2.805 -1.727 0.324 RESID 86 (L): -1.314 -0.221 -0.937 -3.096 -2.144 0.210 RESID 87 (Q): -1.584 -0.072 -2.383 -1.842 -3.271 0.874 RESID 88 (A): -1.340 -0.198 -1.700 -2.973 -3.088 -0.567 RESID 89 (L): 4.050 -1.009 0.788 -1.233 -4.421 -0.708 RESID 90 (H): 2.350 -0.588 ----- -3.409 -4.132 -0.142 RESID 91 (P): ----- -0.454 ----- -1.032 -2.069 ----- RESID 92 (P): ----- 0.439 ----- -4.065 -1.759 ----- RESID 93 (L): -0.447 -0.366 ----- -2.188 -0.669 0.209 RESID 94 (T): ----- 0.747 ----- -4.463 -0.923 ----- RESID 95 (I): -4.807 -0.019 ----- -3.324 -1.443 -0.310 RESID 96 (D): 5.323 -0.019 ----- -2.352 -2.889 0.851 RESID 97 (G): -0.787 ----- -4.124 -3.087 ----- 0.597 RESID 98 (K): -1.395 0.267 -3.459 -4.817 0.832 -0.621 RESID 99 (T): 4.376 0.140 -3.068 -1.279 -3.611 0.779 RESID 100 (I): 6.615 0.288 -3.710 -4.258 -2.263 0.250 RESID 101 (N): -2.205 0.105 -3.816 -3.845 -1.341 -0.216 RESID 102 (V): 3.432 0.731 0.910 -4.080 -1.739 0.138 RESID 103 (E): -2.483 0.266 ----- -2.931 -2.649 0.027 RESID 104 (F): 2.727 -0.402 -1.551 0.401 -2.645 0.974 RESID 105 (A): 4.411 -0.432 -4.469 -2.669 -1.900 -0.421 RESID 106 (K): 1.478 -0.050 -1.153 -3.270 -2.074 0.555 RESID 107 (G): 3.158 ----- -2.227 -2.311 ----- 0.459 RESID 108 (S): 1.033 -0.542 -0.332 -2.655 ----- 0.107 RESID 109 (K): 0.461 -0.330 -0.550 -2.230 -4.739 -0.329 RESID 110 (R): 12.674 -0.374 -1.393 -2.719 -0.774 ----- RESID 111 (D): 2.258 -0.488 -0.210 -1.182 -4.091 -0.042 RESID 112 (M): ----- -0.301 ----- -1.661 -4.332 ----- RESID 113 (A): -0.418 -0.620 -0.593 -1.547 -4.309 -0.080 RESID 114 (S): -0.148 -0.332 ----- -2.556 -3.001 -0.310 RESID 119 (R): 3.370 -0.211 -1.680 -2.228 -1.649 -0.213 RESID 120 (I): 4.538 -0.613 -1.428 -1.407 -4.498 0.034 RESID 121 (S): 3.351 -0.374 -3.404 -2.068 -2.179 -0.104 RESID 123 (A): -2.379 -0.313 ----- 6.084 ----- -0.053 RESID 124 (S): 7.624 -0.428 ----- -2.358 -3.792 0.264 RESID 125 (V): 1.546 -0.224 -1.644 -2.583 -4.105 -0.216 RESID 126 (A): -0.128 -0.563 -1.219 -1.841 -2.686 -0.348 RESID 127 (S): -0.059 -0.380 -1.890 -2.637 -4.821 -0.224 RESID 128 (T): 1.015 ----- -1.277 -1.747 ----- -0.235 RESID 129 (A): 2.895 -0.782 -0.981 -1.629 -3.684 -0.340 RESID 130 (I): 0.407 -0.041 -2.292 -3.249 -2.264 -0.188 DATA CS_STAT_INFO N RMS: 3.042 ppm Count: 110 Average Difference: -0.480 +/- 3.017 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 109 Average Difference: 0.131 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 2.388 ppm Count: 78 Average Difference: 2.044 +/- 1.244 ppm DATA CS_STAT_INFO CA RMS: 2.710 ppm Count: 117 Average Difference: 2.358 +/- 1.342 ppm DATA CS_STAT_INFO CB RMS: 3.241 ppm Count: 107 Average Difference: 2.719 +/- 1.772 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 109 Average Difference: -0.060 +/- 0.474 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.117 110.117 111.529 -1.412 RESID 4 (G): C 171.413 171.413 173.048 -1.635 RESID 4 (G): CA 42.667 42.667 44.865 -2.198 RESID 4 (G): H 8.391 8.391 8.290 0.101 RESID 5 (V): N 119.501 119.501 122.810 -3.309 RESID 5 (V): HA 4.018 4.018 4.028 -0.010 RESID 5 (V): C 173.738 173.738 175.706 -1.968 RESID 5 (V): CA 59.923 59.923 62.818 -2.895 RESID 5 (V): CB 30.111 30.111 31.898 -1.787 RESID 5 (V): H 7.951 7.951 8.053 -0.102 RESID 6 (L): N 125.484 125.484 128.315 -2.831 RESID 6 (L): HA 4.280 4.280 4.589 -0.309 RESID 6 (L): C 174.708 174.708 176.530 -1.822 RESID 6 (L): CA 52.535 52.535 55.101 -2.566 RESID 6 (L): CB 39.586 39.586 43.238 -3.652 RESID 6 (L): H 8.248 8.248 8.238 0.010 RESID 7 (A): N 124.939 124.939 128.406 -3.467 RESID 7 (A): HA 4.234 4.234 4.364 -0.130 RESID 7 (A): C 174.865 174.865 176.870 -2.005 RESID 7 (A): CA 50.136 50.136 52.586 -2.450 RESID 7 (A): CB 16.500 16.500 19.427 -2.928 RESID 7 (A): H 8.241 8.241 8.283 -0.042 RESID 8 (S): N 117.901 117.901 115.128 2.773 RESID 8 (S): HA 4.377 4.377 4.749 -0.372 RESID 8 (S): C 172.221 172.221 172.884 -0.663 RESID 8 (S): CA 56.008 56.008 57.950 -1.942 RESID 8 (S): CB 61.008 61.008 63.964 -2.956 RESID 8 (S): H 8.347 8.347 8.543 -0.196 RESID 9 (Q): N 122.019 122.019 120.409 1.610 RESID 9 (Q): HA 4.302 4.302 4.829 -0.527 RESID 9 (Q): C 173.160 173.160 174.129 -0.969 RESID 9 (Q): CA 53.470 53.470 55.200 -1.730 RESID 9 (Q): CB 26.663 26.663 31.176 -4.513 RESID 9 (Q): H 8.240 8.240 8.634 -0.394 RESID 10 (A): N 124.490 124.490 122.859 1.631 RESID 10 (A): HA 4.238 4.238 4.742 -0.504 RESID 10 (A): C 175.142 175.142 176.571 -1.429 RESID 10 (A): CA 50.121 50.121 51.432 -1.311 RESID 10 (A): CB 16.322 16.322 21.211 -4.889 RESID 10 (A): H 8.132 8.132 8.337 -0.205 RESID 11 (L): N 120.785 120.785 122.475 -1.690 RESID 11 (L): HA 4.278 4.278 4.612 -0.334 RESID 11 (L): C 174.929 174.929 176.871 -1.942 RESID 11 (L): CA 52.612 52.612 54.453 -1.841 RESID 11 (L): CB 39.647 39.647 42.747 -3.100 RESID 11 (L): H 8.088 8.088 8.618 -0.530 RESID 12 (S): N 116.121 116.121 118.417 -2.296 RESID 12 (S): C 171.977 171.977 174.261 -2.284 RESID 12 (S): CA 55.621 55.621 58.542 -2.921 RESID 12 (S): CB 56.041 56.041 63.952 -7.911 RESID 12 (S): H 8.170 8.170 8.304 -0.134 RESID 13 (Q): N 122.139 122.139 121.849 0.290 RESID 13 (Q): HA 4.312 4.312 4.433 -0.121 RESID 13 (Q): CA 54.059 54.059 54.923 -0.864 RESID 13 (Q): H 8.368 8.368 8.457 -0.089 RESID 14 (G): N 109.259 109.259 109.438 -0.179 RESID 14 (G): CA 42.970 42.970 45.678 -2.708 RESID 14 (G): H 8.378 8.378 8.387 -0.009 RESID 15 (S): N 115.486 115.486 113.537 1.949 RESID 15 (S): HA 4.378 4.378 4.563 -0.185 RESID 15 (S): CA 55.853 55.853 58.164 -2.311 RESID 15 (S): CB 59.406 59.406 63.548 -4.142 RESID 15 (S): H 8.085 8.085 7.891 0.194 RESID 16 (E): N 120.501 120.501 123.245 -2.744 RESID 16 (E): HA 4.664 4.664 4.739 -0.075 RESID 16 (E): CA 50.628 50.628 53.932 -3.304 RESID 16 (E): CB 36.442 36.442 31.122 5.320 RESID 16 (E): H 8.376 8.376 8.497 -0.121 RESID 17 (P): CA 65.700 65.700 62.971 2.729 RESID 22 (A): N 124.130 124.130 123.298 0.832 RESID 22 (A): HA 4.178 4.178 4.657 -0.479 RESID 22 (A): CA 49.746 49.746 52.339 -2.593 RESID 22 (A): CB 16.789 16.789 18.446 -1.657 RESID 22 (A): H 8.096 8.096 8.564 -0.468 RESID 23 (N): N 117.516 117.516 119.315 -1.799 RESID 23 (N): HA 4.672 4.672 4.845 -0.173 RESID 23 (N): C 171.179 171.179 172.732 -1.553 RESID 23 (N): CA 50.084 50.084 52.222 -2.138 RESID 23 (N): CB 36.737 36.737 40.786 -4.049 RESID 23 (N): H 8.037 8.037 8.207 -0.170 RESID 24 (D): N 118.387 118.387 119.528 -1.141 RESID 24 (D): HA 4.676 4.676 5.000 -0.324 RESID 24 (D): CA 50.660 50.660 53.450 -2.790 RESID 24 (D): CB 40.670 40.670 41.483 -0.813 RESID 24 (D): H 8.198 8.198 8.607 -0.409 RESID 25 (T): N 114.224 114.224 116.806 -2.582 RESID 25 (T): HA 5.275 5.275 4.928 0.347 RESID 25 (T): CA 59.162 59.162 61.697 -2.535 RESID 25 (T): CB 68.849 68.849 72.094 -3.244 RESID 25 (T): H 8.090 8.090 8.537 -0.447 RESID 26 (I): N 126.637 126.637 124.181 2.456 RESID 26 (I): HA 4.650 4.650 3.864 0.786 RESID 26 (I): C 171.500 171.500 174.254 -2.754 RESID 26 (I): CA 56.930 56.930 61.127 -4.197 RESID 26 (I): CB 38.159 38.159 39.860 -1.701 RESID 26 (I): H 9.314 9.314 8.401 0.913 RESID 27 (I): N 126.764 126.764 123.459 3.305 RESID 27 (I): HA 4.955 4.955 4.818 0.137 RESID 27 (I): C 171.462 171.462 173.792 -2.330 RESID 27 (I): CA 56.909 56.909 59.425 -2.516 RESID 27 (I): CB 38.397 38.397 42.260 -3.863 RESID 27 (I): H 9.280 9.280 7.662 1.618 RESID 28 (L): N 125.666 125.666 128.634 -2.968 RESID 28 (L): HA 4.858 4.858 4.628 0.230 RESID 28 (L): C 172.714 172.714 176.520 -3.806 RESID 28 (L): CA 50.153 50.153 53.662 -3.509 RESID 28 (L): CB 39.943 39.943 41.286 -1.343 RESID 28 (L): H 8.791 8.791 8.679 0.112 RESID 29 (R): N 119.656 119.656 120.679 -1.023 RESID 29 (R): HA 5.023 5.023 4.704 0.319 RESID 29 (R): C 172.927 172.927 176.262 -3.335 RESID 29 (R): CA 51.933 51.933 54.470 -2.537 RESID 29 (R): CB 31.298 31.298 33.477 -2.179 RESID 29 (R): H 8.742 8.742 8.362 0.380 RESID 30 (N): N 115.104 115.104 116.944 -1.840 RESID 30 (N): HA 4.319 4.319 4.360 -0.041 RESID 30 (N): C 172.025 172.025 173.324 -1.299 RESID 30 (N): CA 51.550 51.550 53.928 -2.378 RESID 30 (N): CB 35.656 35.656 37.840 -2.184 RESID 30 (N): H 8.292 8.292 8.954 -0.662 RESID 31 (L): N 113.394 113.394 117.113 -3.719 RESID 31 (L): HA 3.915 3.915 4.445 -0.530 RESID 31 (L): C 175.815 175.815 177.200 -1.385 RESID 31 (L): CA 52.148 52.148 54.517 -2.369 RESID 31 (L): CB 39.876 39.876 43.629 -3.752 RESID 31 (L): H 7.602 7.602 7.936 -0.334 RESID 32 (N): N 123.357 123.357 119.687 3.670 RESID 32 (N): HA 4.476 4.476 5.117 -0.641 RESID 32 (N): CA 48.784 48.784 50.955 -2.171 RESID 32 (N): CB 36.284 36.284 39.253 -2.969 RESID 32 (N): H 9.816 9.816 8.107 1.709 RESID 33 (P): HA 4.339 4.339 4.387 -0.048 RESID 33 (P): CA 61.514 61.514 64.891 -3.377 RESID 33 (P): CB 30.320 30.320 32.120 -1.800 RESID 34 (H): N 111.187 111.187 114.123 -2.936 RESID 34 (H): HA 4.402 4.402 4.664 -0.262 RESID 34 (H): CA 53.125 53.125 55.510 -2.385 RESID 34 (H): CB 25.760 25.760 29.970 -4.210 RESID 34 (H): H 8.856 8.856 8.226 0.630 RESID 35 (S): N 118.219 118.219 115.714 2.505 RESID 35 (S): HA 4.718 4.718 4.378 0.340 RESID 35 (S): CB 60.222 60.222 64.200 -3.978 RESID 35 (S): H 8.262 8.262 7.755 0.507 RESID 36 (T): N 114.157 114.157 112.019 2.138 RESID 36 (T): HA 4.545 4.545 4.785 -0.240 RESID 36 (T): CA 56.508 56.508 60.257 -3.749 RESID 36 (T): CB 70.051 70.051 71.125 -1.074 RESID 36 (T): H 8.451 8.451 8.208 0.243 RESID 37 (M): N 119.815 119.815 121.718 -1.903 RESID 37 (M): HA 3.943 3.943 4.043 -0.100 RESID 37 (M): CA 56.204 56.204 59.960 -3.756 RESID 37 (M): CB 28.959 28.959 32.478 -3.519 RESID 37 (M): H 8.928 8.928 8.851 0.077 RESID 38 (D): N 115.357 115.357 117.760 -2.403 RESID 38 (D): HA 4.301 4.301 4.454 -0.153 RESID 38 (D): CA 54.750 54.750 57.260 -2.510 RESID 38 (D): CB 37.934 37.934 39.653 -1.719 RESID 38 (D): H 8.096 8.096 8.871 -0.775 RESID 39 (S): N 118.933 118.933 116.306 2.627 RESID 39 (S): HA 4.253 4.253 4.198 0.055 RESID 39 (S): C 174.818 174.818 176.087 -1.269 RESID 39 (S): CA 58.767 58.767 61.449 -2.682 RESID 39 (S): CB 61.631 61.631 63.022 -1.391 RESID 39 (S): H 8.088 8.088 7.631 0.457 RESID 40 (I): N 124.376 124.376 121.489 2.887 RESID 40 (I): HA 3.538 3.538 3.929 -0.391 RESID 40 (I): C 174.358 174.358 177.266 -2.908 RESID 40 (I): CA 62.936 62.936 64.217 -1.281 RESID 40 (I): CB 35.725 35.725 38.353 -2.628 RESID 40 (I): H 8.009 8.009 7.747 0.262 RESID 41 (L): N 117.914 117.914 120.453 -2.539 RESID 41 (L): HA 3.818 3.818 3.949 -0.131 RESID 41 (L): C 178.292 178.292 179.016 -0.724 RESID 41 (L): CA 55.496 55.496 58.863 -3.367 RESID 41 (L): CB 38.574 38.574 41.512 -2.938 RESID 41 (L): H 8.574 8.574 7.635 0.939 RESID 42 (G): N 105.053 105.053 103.115 1.938 RESID 42 (G): C 173.318 173.318 174.114 -0.796 RESID 42 (G): CA 44.283 44.283 45.902 -1.619 RESID 42 (G): H 8.207 8.207 8.229 -0.022 RESID 43 (A): N 122.411 122.411 121.776 0.635 RESID 43 (A): HA 4.245 4.245 4.506 -0.261 RESID 43 (A): C 176.200 176.200 177.443 -1.243 RESID 43 (A): CA 51.148 51.148 53.165 -2.017 RESID 43 (A): CB 17.381 17.381 20.180 -2.799 RESID 43 (A): H 7.571 7.571 7.586 -0.015 RESID 44 (L): N 113.121 113.121 118.732 -5.611 RESID 44 (L): HA 4.514 4.514 4.739 -0.225 RESID 44 (L): C 174.187 174.187 179.093 -4.906 RESID 44 (L): CA 52.247 52.247 54.358 -2.111 RESID 44 (L): CB 40.210 40.210 41.000 -0.790 RESID 44 (L): H 7.533 7.533 7.805 -0.272 RESID 45 (A): N 123.574 123.574 124.512 -0.938 RESID 45 (A): HA 4.313 4.313 4.146 0.167 RESID 45 (A): CA 53.187 53.187 56.298 -3.111 RESID 45 (A): CB 14.134 14.134 16.562 -2.428 RESID 45 (A): H 7.398 7.398 8.510 -1.112 RESID 46 (P): HA 4.043 4.043 4.149 -0.106 RESID 46 (P): CA 61.784 61.784 64.544 -2.760 RESID 46 (P): CB 27.999 27.999 31.053 -3.054 RESID 47 (Y): N 114.404 114.404 116.939 -2.535 RESID 47 (Y): HA 4.527 4.527 4.737 -0.210 RESID 47 (Y): CA 54.406 54.406 56.434 -2.028 RESID 47 (Y): CB 37.537 37.537 39.165 -1.628 RESID 47 (Y): H 7.897 7.897 7.682 0.215 RESID 48 (A): N 119.845 119.845 122.810 -2.965 RESID 48 (A): HA 4.360 4.360 4.636 -0.276 RESID 48 (A): C 171.938 171.938 175.839 -3.901 RESID 48 (A): CA 49.129 49.129 51.486 -2.357 RESID 48 (A): CB 19.614 19.614 21.359 -1.745 RESID 48 (A): H 8.083 8.083 7.381 0.702 RESID 49 (V): N 122.528 122.528 126.597 -4.069 RESID 49 (V): HA 3.904 3.904 4.082 -0.178 RESID 49 (V): C 172.490 172.490 174.792 -2.302 RESID 49 (V): CA 60.373 60.373 63.277 -2.904 RESID 49 (V): CB 28.257 28.257 31.114 -2.857 RESID 49 (V): H 8.414 8.414 8.738 -0.324 RESID 50 (L): N 127.924 127.924 124.183 3.741 RESID 50 (L): HA 4.650 4.650 4.912 -0.262 RESID 50 (L): C 172.488 172.488 175.702 -3.214 RESID 50 (L): CA 50.523 50.523 53.217 -2.694 RESID 50 (L): CB 42.647 42.647 44.601 -1.954 RESID 50 (L): H 7.904 7.904 7.947 -0.043 RESID 51 (S): N 114.999 114.999 112.844 2.155 RESID 51 (S): HA 4.783 4.783 4.782 0.001 RESID 51 (S): C 172.827 172.827 174.880 -2.053 RESID 51 (S): CA 53.708 53.708 57.388 -3.680 RESID 51 (S): CB 63.424 63.424 65.959 -2.535 RESID 51 (S): H 8.623 8.623 8.221 0.402 RESID 52 (S): N 118.355 118.355 116.419 1.936 RESID 52 (S): HA 4.301 4.301 4.275 0.026 RESID 52 (S): C 173.242 173.242 175.752 -2.510 RESID 52 (S): CA 58.709 58.709 60.665 -1.956 RESID 52 (S): CB 59.826 59.826 63.252 -3.426 RESID 52 (S): H 9.117 9.117 8.642 0.475 RESID 53 (S): N 114.926 114.926 117.196 -2.270 RESID 53 (S): HA 4.292 4.292 4.240 0.052 RESID 53 (S): CA 57.882 57.882 60.487 -2.605 RESID 53 (S): CB 60.220 60.220 63.235 -3.015 RESID 53 (S): H 8.014 8.014 8.247 -0.233 RESID 54 (N): N 116.432 116.432 120.142 -3.710 RESID 54 (N): HA 4.914 4.914 4.541 0.373 RESID 54 (N): C 170.744 170.744 175.495 -4.751 RESID 54 (N): CA 52.054 52.054 55.722 -3.668 RESID 54 (N): CB 38.952 38.952 38.931 0.021 RESID 54 (N): H 7.996 7.996 7.760 0.236 RESID 55 (V): N 118.877 118.877 120.693 -1.816 RESID 55 (V): HA 4.891 4.891 4.233 0.658 RESID 55 (V): C 171.238 171.238 175.274 -4.036 RESID 55 (V): CA 58.709 58.709 62.737 -4.028 RESID 55 (V): CB 31.652 31.652 30.739 0.913 RESID 55 (V): H 7.421 7.421 7.323 0.098 RESID 56 (R): N 125.757 125.757 128.980 -3.223 RESID 56 (R): HA 4.708 4.708 4.435 0.273 RESID 56 (R): C 172.321 172.321 175.230 -2.909 RESID 56 (R): CA 51.878 51.878 54.538 -2.659 RESID 56 (R): CB 30.211 30.211 29.731 0.480 RESID 56 (R): H 9.011 9.011 8.388 0.623 RESID 57 (V): N 125.646 125.646 127.372 -1.726 RESID 57 (V): HA 3.878 3.878 3.981 -0.103 RESID 57 (V): C 172.129 172.129 174.900 -2.771 RESID 57 (V): CA 59.043 59.043 62.178 -3.135 RESID 57 (V): CB 30.019 30.019 31.324 -1.305 RESID 57 (V): H 8.794 8.794 7.979 0.815 RESID 58 (I): N 127.547 127.547 129.900 -2.353 RESID 58 (I): HA 4.049 4.049 3.950 0.099 RESID 58 (I): C 172.672 172.672 175.393 -2.721 RESID 58 (I): CA 57.246 57.246 60.136 -2.890 RESID 58 (I): CB 32.839 32.839 36.055 -3.216 RESID 58 (I): H 7.259 7.259 7.916 -0.657 RESID 59 (K): N 127.231 127.231 127.417 -0.186 RESID 59 (K): HA 4.532 4.532 4.614 -0.082 RESID 59 (K): C 173.119 173.119 176.112 -2.993 RESID 59 (K): CA 52.444 52.444 55.583 -3.139 RESID 59 (K): CB 32.374 32.374 33.463 -1.089 RESID 59 (K): H 8.571 8.571 8.426 0.145 RESID 60 (D): N 123.232 123.232 120.719 2.513 RESID 60 (D): HA 4.496 4.496 4.608 -0.112 RESID 60 (D): C 174.118 174.118 176.869 -2.751 RESID 60 (D): CA 50.786 50.786 54.203 -3.417 RESID 60 (D): CB 40.058 40.058 42.843 -2.785 RESID 60 (D): H 8.527 8.527 8.495 0.032 RESID 61 (K): N 125.977 125.977 120.109 5.868 RESID 61 (K): HA 3.918 3.918 4.333 -0.415 RESID 61 (K): C 174.696 174.696 177.907 -3.211 RESID 61 (K): CA 56.017 56.017 57.411 -1.394 RESID 61 (K): CB 29.813 29.813 33.237 -3.424 RESID 61 (K): H 8.770 8.770 8.389 0.381 RESID 62 (Q): N 116.732 116.732 119.043 -2.311 RESID 62 (Q): HA 4.252 4.252 4.104 0.148 RESID 62 (Q): C 174.793 174.793 176.319 -1.526 RESID 62 (Q): CA 55.001 55.001 58.006 -3.005 RESID 62 (Q): CB 26.516 26.516 29.030 -2.514 RESID 62 (Q): H 8.538 8.538 8.769 -0.231 RESID 63 (T): N 108.519 108.519 109.054 -0.535 RESID 63 (T): HA 4.265 4.265 4.425 -0.160 RESID 63 (T): CA 59.302 59.302 60.088 -0.786 RESID 63 (T): CB 67.891 67.891 70.390 -2.499 RESID 63 (T): H 7.882 7.882 7.598 0.284 RESID 64 (Q): N 113.890 113.890 118.306 -4.416 RESID 64 (Q): HA 3.829 3.829 4.550 -0.721 RESID 64 (Q): C 172.129 172.129 174.731 -2.602 RESID 64 (Q): CA 54.560 54.560 54.684 -0.124 RESID 64 (Q): CB 23.812 23.812 28.014 -4.202 RESID 64 (Q): H 8.188 8.188 8.405 -0.217 RESID 65 (L): N 119.516 119.516 120.055 -0.539 RESID 65 (L): HA 4.463 4.463 4.615 -0.152 RESID 65 (L): C 174.174 174.174 175.572 -1.398 RESID 65 (L): CA 51.024 51.024 52.970 -1.946 RESID 65 (L): CB 39.608 39.608 45.482 -5.874 RESID 65 (L): H 7.682 7.682 7.333 0.349 RESID 66 (N): N 117.776 117.776 118.139 -0.363 RESID 66 (N): HA 4.958 4.958 4.815 0.143 RESID 66 (N): C 171.913 171.913 176.453 -4.540 RESID 66 (N): CA 50.440 50.440 53.604 -3.164 RESID 66 (N): CB 36.771 36.771 39.083 -2.312 RESID 66 (N): H 8.771 8.771 8.161 0.610 RESID 67 (R): N 117.508 117.508 121.687 -4.179 RESID 67 (R): HA 4.193 4.193 4.287 -0.094 RESID 67 (R): CA 53.615 53.615 57.123 -3.508 RESID 67 (R): CB 28.137 28.137 30.035 -1.898 RESID 67 (R): H 8.313 8.313 8.191 0.122 RESID 68 (G): N 107.904 107.904 106.579 1.325 RESID 68 (G): CA 42.842 42.842 45.216 -2.374 RESID 68 (G): H 9.437 9.437 8.535 0.902 RESID 69 (F): N 113.804 113.804 115.943 -2.139 RESID 69 (F): HA 5.754 5.754 5.558 0.196 RESID 69 (F): C 170.151 170.151 172.644 -2.493 RESID 69 (F): CA 51.625 51.625 54.821 -3.196 RESID 69 (F): CB 39.587 39.587 41.389 -1.802 RESID 69 (F): H 6.750 6.750 7.248 -0.498 RESID 70 (A): N 118.965 118.965 118.561 0.404 RESID 70 (A): HA 4.807 4.807 4.291 0.516 RESID 70 (A): C 171.693 171.693 174.677 -2.984 RESID 70 (A): CA 47.155 47.155 51.259 -4.104 RESID 70 (A): CB 21.153 21.153 21.910 -0.757 RESID 70 (A): H 8.526 8.526 7.921 0.605 RESID 71 (F): N 117.469 117.469 117.805 -0.336 RESID 71 (F): HA 5.537 5.537 5.571 -0.034 RESID 71 (F): C 172.630 172.630 174.920 -2.290 RESID 71 (F): CA 52.609 52.609 56.107 -3.498 RESID 71 (F): CB 39.675 39.675 44.158 -4.483 RESID 71 (F): H 8.824 8.824 8.591 0.233 RESID 72 (I): N 122.867 122.867 120.577 2.290 RESID 72 (I): HA 5.022 5.022 4.772 0.250 RESID 72 (I): CA 56.881 56.881 60.528 -3.647 RESID 72 (I): CB 37.031 37.031 41.403 -4.372 RESID 72 (I): H 9.555 9.555 9.046 0.509 RESID 73 (Q): N 128.422 128.422 127.474 0.948 RESID 73 (Q): HA 5.170 5.170 4.372 0.798 RESID 73 (Q): CA 52.252 52.252 56.642 -4.390 RESID 73 (Q): CB 28.291 28.291 29.604 -1.313 RESID 73 (Q): H 8.964 8.964 8.309 0.655 RESID 74 (L): N 126.707 126.707 122.901 3.806 RESID 74 (L): HA 4.789 4.789 4.716 0.073 RESID 74 (L): CA 50.617 50.617 53.563 -2.946 RESID 74 (L): CB 44.885 44.885 45.309 -0.424 RESID 74 (L): H 8.420 8.420 8.263 0.157 RESID 75 (S): HA 4.284 4.284 4.667 -0.383 RESID 75 (S): CA 55.390 55.390 55.937 -0.547 RESID 75 (S): CB 61.275 61.275 65.233 -3.958 RESID 76 (T): N 116.193 116.193 118.216 -2.023 RESID 76 (T): HA 3.994 3.994 4.171 -0.177 RESID 76 (T): C 174.630 174.630 176.480 -1.850 RESID 76 (T): CA 64.225 64.225 65.202 -0.977 RESID 76 (T): CB 66.003 66.003 68.855 -2.852 RESID 76 (T): H 8.614 8.614 8.712 -0.098 RESID 77 (I): N 120.400 120.400 121.715 -1.315 RESID 77 (I): HA 3.911 3.911 3.923 -0.012 RESID 77 (I): C 175.577 175.577 177.524 -1.947 RESID 77 (I): CA 61.264 61.264 64.309 -3.045 RESID 77 (I): CB 35.379 35.379 37.763 -2.384 RESID 77 (I): H 8.044 8.044 8.054 -0.010 RESID 78 (E): N 120.562 120.562 119.527 1.035 RESID 78 (E): HA 4.062 4.062 4.118 -0.056 RESID 78 (E): C 176.596 176.596 177.718 -1.122 RESID 78 (E): CA 56.355 56.355 58.907 -2.552 RESID 78 (E): CB 27.668 27.668 29.268 -1.600 RESID 78 (E): H 7.548 7.548 8.552 -1.004 RESID 79 (A): N 122.789 122.789 118.869 3.920 RESID 79 (A): HA 3.923 3.923 4.687 -0.764 RESID 79 (A): C 175.736 175.736 176.355 -0.619 RESID 79 (A): CA 52.649 52.649 52.143 0.506 RESID 79 (A): CB 15.305 15.305 17.614 -2.309 RESID 79 (A): H 9.279 9.279 7.675 1.604 RESID 80 (A): N 118.643 118.643 120.769 -2.126 RESID 80 (A): HA 4.001 4.001 4.556 -0.555 RESID 80 (A): C 177.943 177.943 179.194 -1.251 RESID 80 (A): CA 52.521 52.521 53.224 -0.703 RESID 80 (A): CB 15.281 15.281 19.767 -4.486 RESID 80 (A): H 7.688 7.688 7.868 -0.180 RESID 81 (Q): N 116.877 116.877 120.882 -4.005 RESID 81 (Q): HA 4.015 4.015 4.092 -0.077 RESID 81 (Q): CA 55.760 55.760 58.509 -2.749 RESID 81 (Q): CB 25.786 25.786 28.614 -2.828 RESID 81 (Q): H 7.593 7.593 7.865 -0.272 RESID 82 (L): N 119.946 119.946 120.866 -0.920 RESID 82 (L): HA 4.121 4.121 4.075 0.046 RESID 82 (L): C 175.358 175.358 178.731 -3.373 RESID 82 (L): CA 54.781 54.781 57.212 -2.431 RESID 82 (L): CB 38.240 38.240 41.921 -3.681 RESID 82 (L): H 8.258 8.258 7.942 0.316 RESID 83 (L): N 119.288 119.288 119.468 -0.180 RESID 83 (L): HA 3.585 3.585 3.915 -0.330 RESID 83 (L): C 175.365 175.365 178.209 -2.844 RESID 83 (L): CA 56.142 56.142 58.316 -2.174 RESID 83 (L): CB 38.875 38.875 41.993 -3.118 RESID 83 (L): H 8.407 8.407 7.832 0.575 RESID 84 (Q): N 115.391 115.391 117.862 -2.471 RESID 84 (Q): HA 3.878 3.878 4.072 -0.194 RESID 84 (Q): C 176.472 176.472 177.789 -1.317 RESID 84 (Q): CA 56.142 56.142 58.340 -2.198 RESID 84 (Q): CB 25.733 25.733 28.701 -2.969 RESID 84 (Q): H 7.347 7.347 7.744 -0.397 RESID 85 (I): N 119.593 119.593 119.828 -0.235 RESID 85 (I): HA 3.607 3.607 3.754 -0.147 RESID 85 (I): CA 61.779 61.779 64.182 -2.403 RESID 85 (I): CB 35.948 35.948 38.292 -2.344 RESID 85 (I): H 7.650 7.650 7.450 0.200 RESID 86 (L): N 116.537 116.537 120.222 -3.685 RESID 86 (L): HA 3.757 3.757 4.004 -0.247 RESID 86 (L): C 177.610 177.610 179.188 -1.578 RESID 86 (L): CA 54.521 54.521 58.047 -3.526 RESID 86 (L): CB 39.226 39.226 41.463 -2.237 RESID 86 (L): H 8.410 8.410 8.126 0.284 RESID 87 (Q): N 115.959 115.959 117.415 -1.456 RESID 87 (Q): HA 4.009 4.009 4.071 -0.062 RESID 87 (Q): C 174.156 174.156 176.650 -2.494 RESID 87 (Q): CA 55.735 55.735 57.756 -2.021 RESID 87 (Q): CB 25.516 25.516 28.037 -2.521 RESID 87 (Q): H 8.406 8.406 7.946 0.460 RESID 88 (A): N 120.044 120.044 119.898 0.146 RESID 88 (A): HA 4.338 4.338 4.469 -0.131 RESID 88 (A): C 174.373 174.373 176.499 -2.126 RESID 88 (A): CA 48.933 48.933 52.158 -3.225 RESID 88 (A): CB 16.681 16.681 20.514 -3.833 RESID 88 (A): H 7.110 7.110 7.645 -0.535 RESID 89 (L): N 119.696 119.696 116.469 3.227 RESID 89 (L): HA 3.929 3.929 4.730 -0.801 RESID 89 (L): C 175.387 175.387 174.788 0.599 RESID 89 (L): CA 53.364 53.364 54.637 -1.273 RESID 89 (L): CB 39.775 39.775 44.538 -4.763 RESID 89 (L): H 6.693 6.693 7.404 -0.711 RESID 90 (H): N 120.136 120.136 118.496 1.640 RESID 90 (H): HA 4.419 4.419 5.053 -0.634 RESID 90 (H): CA 50.226 50.226 53.123 -2.897 RESID 90 (H): CB 27.853 27.853 31.288 -3.434 RESID 90 (H): H 8.299 8.299 8.309 -0.010 RESID 91 (P): HA 4.367 4.367 4.789 -0.422 RESID 91 (P): CA 60.550 60.550 61.385 -0.835 RESID 91 (P): CB 29.416 29.416 31.845 -2.429 RESID 92 (P): HA 4.815 4.815 4.399 0.416 RESID 92 (P): CA 59.812 59.812 63.336 -3.524 RESID 92 (P): CB 30.119 30.119 32.095 -1.976 RESID 93 (L): N 121.469 121.469 121.891 -0.422 RESID 93 (L): HA 3.954 3.954 4.489 -0.535 RESID 93 (L): CA 53.500 53.500 54.162 -0.662 RESID 93 (L): CB 39.889 39.889 39.763 0.126 RESID 93 (L): H 8.404 8.404 8.027 0.377 RESID 94 (T): HA 5.276 5.276 4.329 0.947 RESID 94 (T): CA 57.077 57.077 62.349 -5.271 RESID 94 (T): CB 69.076 69.076 68.584 0.492 RESID 95 (I): N 121.239 121.239 125.976 -4.737 RESID 95 (I): HA 4.184 4.184 4.190 -0.006 RESID 95 (I): CA 58.054 58.054 60.640 -2.586 RESID 95 (I): CB 37.534 37.534 39.941 -2.407 RESID 95 (I): H 8.317 8.317 7.915 0.402 RESID 96 (D): N 130.909 130.909 126.723 4.186 RESID 96 (D): HA 4.292 4.292 4.208 0.084 RESID 96 (D): CA 53.001 53.001 55.476 -2.475 RESID 96 (D): CB 37.114 37.114 40.888 -3.774 RESID 96 (D): H 9.837 9.837 9.073 0.764 RESID 97 (G): N 102.578 102.578 106.047 -3.469 RESID 97 (G): C 170.992 170.992 173.361 -2.369 RESID 97 (G): CA 42.754 42.754 44.787 -2.033 RESID 97 (G): H 8.638 8.638 8.155 0.483 RESID 98 (K): N 120.330 120.330 118.988 1.342 RESID 98 (K): HA 4.629 4.629 4.827 -0.198 RESID 98 (K): C 172.675 172.675 174.171 -1.496 RESID 98 (K): CA 50.304 50.304 53.720 -3.416 RESID 98 (K): CB 31.136 31.136 34.586 -3.450 RESID 98 (K): H 7.440 7.440 7.669 -0.229 RESID 99 (T): N 119.612 119.612 111.338 8.274 RESID 99 (T): HA 4.356 4.356 4.419 -0.063 RESID 99 (T): C 171.511 171.511 173.018 -1.507 RESID 99 (T): CA 60.382 60.382 60.037 0.345 RESID 99 (T): CB 65.967 65.967 70.521 -4.554 RESID 99 (T): H 8.626 8.626 8.186 0.440 RESID 100 (I): N 129.389 129.389 121.765 7.624 RESID 100 (I): HA 4.358 4.358 4.369 -0.011 RESID 100 (I): C 172.710 172.710 175.159 -2.449 RESID 100 (I): CA 55.202 55.202 59.169 -3.967 RESID 100 (I): CB 34.925 34.925 37.350 -2.425 RESID 100 (I): H 8.463 8.463 8.406 0.057 RESID 101 (N): N 123.767 123.767 125.186 -1.419 RESID 101 (N): HA 4.904 4.904 5.132 -0.228 RESID 101 (N): C 170.860 170.860 174.079 -3.219 RESID 101 (N): CA 49.884 49.884 51.335 -1.451 RESID 101 (N): CB 38.364 38.364 41.690 -3.326 RESID 101 (N): H 7.878 7.878 8.808 -0.930 RESID 102 (V): N 122.207 122.207 120.129 2.078 RESID 102 (V): HA 4.933 4.933 4.289 0.644 RESID 102 (V): C 175.222 175.222 175.103 0.119 RESID 102 (V): CA 57.981 57.981 61.730 -3.749 RESID 102 (V): CB 31.183 31.183 32.449 -1.266 RESID 102 (V): H 8.503 8.503 8.521 -0.018 RESID 103 (E): N 124.079 124.079 128.711 -4.632 RESID 103 (E): HA 4.557 4.557 4.575 -0.018 RESID 103 (E): CA 51.772 51.772 55.685 -3.913 RESID 103 (E): CB 31.226 31.226 33.969 -2.743 RESID 103 (E): H 8.627 8.627 8.655 -0.028 RESID 104 (F): N 121.287 121.287 122.391 -1.104 RESID 104 (F): HA 5.047 5.047 4.966 0.081 RESID 104 (F): C 173.023 173.023 175.515 -2.492 RESID 104 (F): CA 55.305 55.305 56.343 -1.038 RESID 104 (F): CB 38.342 38.342 40.706 -2.364 RESID 104 (F): H 8.778 8.778 8.785 -0.007 RESID 105 (A): N 127.703 127.703 131.873 -4.170 RESID 105 (A): HA 4.278 4.278 4.365 -0.087 RESID 105 (A): C 172.939 172.939 176.445 -3.506 RESID 105 (A): CA 48.936 48.936 52.561 -3.625 RESID 105 (A): CB 17.822 17.822 17.794 0.028 RESID 105 (A): H 8.630 8.630 8.494 0.136 RESID 106 (K): N 121.259 121.259 119.248 2.011 RESID 106 (K): HA 4.211 4.211 4.726 -0.515 RESID 106 (K): C 174.939 174.939 176.691 -1.752 RESID 106 (K): CA 52.995 52.995 55.558 -2.563 RESID 106 (K): CB 30.290 30.290 33.129 -2.839 RESID 106 (K): H 8.289 8.289 7.534 0.755 RESID 107 (G): N 111.965 111.965 107.683 4.282 RESID 107 (G): C 171.215 171.215 172.999 -1.784 RESID 107 (G): CA 42.651 42.651 43.808 -1.157 RESID 107 (G): H 8.921 8.921 8.490 0.431 RESID 108 (S): N 114.479 114.479 115.785 -1.306 RESID 108 (S): HA 4.294 4.294 4.318 -0.024 RESID 108 (S): C 172.040 172.040 174.399 -2.359 RESID 108 (S): CA 55.336 55.336 59.481 -4.145 RESID 108 (S): H 8.197 8.197 8.348 -0.151 RESID 109 (K): N 123.374 123.374 127.449 -4.075 RESID 109 (K): HA 4.198 4.198 4.457 -0.259 RESID 109 (K): C 173.967 173.967 175.833 -1.866 RESID 109 (K): CA 53.730 53.730 56.291 -2.561 RESID 109 (K): CB 30.137 30.137 33.378 -3.241 RESID 109 (K): H 8.306 8.306 8.459 -0.153 RESID 110 (R): N 134.189 134.189 122.072 12.117 RESID 110 (R): HA 4.542 4.542 4.494 0.048 RESID 110 (R): C 173.119 173.119 175.726 -2.607 RESID 110 (R): CA 52.474 52.474 55.607 -3.133 RESID 110 (R): CB 32.296 32.296 31.076 1.220 RESID 111 (D): N 123.210 123.210 119.136 4.074 RESID 111 (D): HA 4.519 4.519 4.669 -0.150 RESID 111 (D): C 174.187 174.187 176.089 -1.902 RESID 111 (D): CA 52.307 52.307 53.361 -1.054 RESID 111 (D): CB 40.206 40.206 40.646 -0.440 RESID 111 (D): H 8.523 8.523 8.012 0.511 RESID 112 (M): HA 4.330 4.330 4.429 -0.099 RESID 112 (M): CA 53.074 53.074 55.352 -2.278 RESID 112 (M): CB 30.057 30.057 33.422 -3.365 RESID 113 (A): N 124.061 124.061 122.530 1.531 RESID 113 (A): HA 4.229 4.229 4.662 -0.433 RESID 113 (A): C 175.243 175.243 176.624 -1.381 RESID 113 (A): CA 49.967 49.967 51.536 -1.569 RESID 113 (A): CB 16.436 16.436 20.715 -4.279 RESID 113 (A): H 8.214 8.214 8.221 -0.007 RESID 114 (S): N 114.286 114.286 117.073 -2.787 RESID 114 (S): HA 4.376 4.376 4.384 -0.008 RESID 114 (S): CA 55.596 55.596 58.969 -3.373 RESID 114 (S): CB 61.009 61.009 62.425 -1.416 RESID 114 (S): H 8.124 8.124 8.615 -0.491 RESID 119 (R): N 122.813 122.813 120.126 2.687 RESID 119 (R): HA 4.294 4.294 4.502 -0.208 RESID 119 (R): C 173.654 173.654 174.247 -0.593 RESID 119 (R): CA 53.701 53.701 55.961 -2.260 RESID 119 (R): CB 28.140 28.140 30.647 -2.507 RESID 119 (R): H 8.246 8.246 8.198 0.048 RESID 120 (I): N 121.624 121.624 123.042 -1.418 RESID 120 (I): HA 4.099 4.099 4.465 -0.366 RESID 120 (I): C 173.651 173.651 175.618 -1.967 RESID 120 (I): CA 58.593 58.593 61.260 -2.667 RESID 120 (I): CB 36.091 36.091 39.739 -3.648 RESID 120 (I): H 8.084 8.084 8.379 -0.295 RESID 121 (S): N 119.953 119.953 120.511 -0.558 RESID 121 (S): HA 4.378 4.378 4.769 -0.391 RESID 121 (S): C 170.780 170.780 172.857 -2.077 RESID 121 (S): CA 55.506 55.506 57.925 -2.419 RESID 121 (S): CB 61.571 61.571 64.723 -3.152 RESID 121 (S): H 8.300 8.300 8.545 -0.245 RESID 123 (A): N 119.892 119.892 122.203 -2.311 RESID 123 (A): HA 4.102 4.102 4.422 -0.320 RESID 123 (A): CA 58.473 58.473 52.384 6.089 RESID 123 (A): H 8.305 8.305 8.191 0.114 RESID 124 (S): N 122.264 122.264 113.218 9.046 RESID 124 (S): HA 4.384 4.384 4.591 -0.207 RESID 124 (S): CA 55.632 55.632 57.604 -1.972 RESID 124 (S): CB 60.925 60.925 64.402 -3.477 RESID 124 (S): H 8.353 8.353 8.018 0.335 RESID 125 (V): N 121.433 121.433 120.693 0.740 RESID 125 (V): HA 4.073 4.073 4.384 -0.311 RESID 125 (V): C 173.240 173.240 173.713 -0.473 RESID 125 (V): CA 59.588 59.588 62.296 -2.708 RESID 125 (V): CB 30.198 30.198 33.858 -3.660 RESID 125 (V): H 8.014 8.014 8.376 -0.362 RESID 126 (A): N 127.185 127.185 129.432 -2.247 RESID 126 (A): HA 4.278 4.278 5.024 -0.746 RESID 126 (A): C 175.118 175.118 175.706 -0.588 RESID 126 (A): CA 49.919 49.919 51.886 -1.967 RESID 126 (A): CB 16.532 16.532 19.978 -3.446 RESID 126 (A): H 8.277 8.277 8.502 -0.225 RESID 127 (S): N 115.148 115.148 116.888 -1.740 RESID 127 (S): HA 4.420 4.420 4.670 -0.250 RESID 127 (S): C 172.168 172.168 173.642 -1.474 RESID 127 (S): CA 55.770 55.770 58.674 -2.904 RESID 127 (S): CB 58.992 58.992 63.776 -4.784 RESID 127 (S): H 8.249 8.249 8.597 -0.348 RESID 128 (T): N 115.498 115.498 116.014 -0.516 RESID 128 (T): C 171.392 171.392 173.259 -1.867 RESID 128 (T): CA 59.083 59.083 61.617 -2.534 RESID 128 (T): H 8.050 8.050 7.954 0.096 RESID 129 (A): N 126.543 126.543 125.322 1.221 RESID 129 (A): HA 4.236 4.236 5.253 -1.017 RESID 129 (A): C 174.650 174.650 175.645 -0.995 RESID 129 (A): CA 49.794 49.794 51.242 -1.448 RESID 129 (A): CB 16.538 16.538 20.617 -4.079 RESID 129 (A): H 8.160 8.160 8.844 -0.684 RESID 130 (I): N 120.371 120.371 118.890 1.481 RESID 130 (I): HA 4.099 4.099 4.921 -0.822 RESID 130 (I): C 173.651 173.651 174.988 -1.337 RESID 130 (I): CA 58.513 58.513 60.565 -2.051 RESID 130 (I): CB 36.091 36.091 40.335 -4.244 RESID 130 (I): H 8.043 8.043 8.960 -0.917 N HA C CA CB H RESID 5 (V): -3.309 -0.010 -1.968 -2.895 -1.787 -0.102 RESID 6 (L): -2.831 -0.309 -1.822 -2.566 -3.652 0.010 RESID 7 (A): -3.467 -0.130 -2.005 -2.450 -2.928 -0.042 RESID 8 (S): 2.773 -0.372 -0.663 -1.942 -2.956 -0.196 RESID 9 (Q): 1.610 -0.527 -0.969 -1.730 -4.513 -0.394 RESID 10 (A): 1.631 -0.504 -1.429 -1.311 -4.889 -0.205 RESID 11 (L): -1.690 -0.334 -1.942 -1.841 -3.100 -0.530 RESID 12 (S): -2.296 ----- -2.284 -2.921 -7.911 -0.134 RESID 13 (Q): 0.290 -0.121 ----- -0.864 ----- -0.089 RESID 14 (G): -0.179 ----- ----- -2.708 ----- -0.009 RESID 15 (S): 1.949 -0.185 ----- -2.311 -4.142 0.194 RESID 16 (E): -2.744 -0.075 ----- -3.304 5.320 -0.121 RESID 17 (P): ----- ----- ----- 2.729 ----- ----- RESID 22 (A): 0.832 -0.479 ----- -2.593 -1.657 -0.468 RESID 23 (N): -1.799 -0.173 -1.553 -2.138 -4.049 -0.170 RESID 24 (D): -1.141 -0.324 ----- -2.790 -0.813 -0.409 RESID 25 (T): -2.582 0.347 ----- -2.535 -3.244 -0.447 RESID 26 (I): 2.456 0.786 -2.754 -4.197 -1.701 0.913 RESID 27 (I): 3.305 0.137 -2.330 -2.516 -3.863 1.618 RESID 28 (L): -2.968 0.230 -3.806 -3.509 -1.343 0.112 RESID 29 (R): -1.023 0.319 -3.335 -2.537 -2.179 0.380 RESID 30 (N): -1.840 -0.041 -1.299 -2.378 -2.184 -0.662 RESID 31 (L): -3.719 -0.530 -1.385 -2.369 -3.752 -0.334 RESID 32 (N): 3.670 -0.641 ----- -2.171 -2.969 1.709 RESID 33 (P): ----- -0.048 ----- -3.377 -1.800 ----- RESID 34 (H): -2.936 -0.262 ----- -2.385 -4.210 0.630 RESID 35 (S): 2.505 0.340 ----- ----- -3.978 0.507 RESID 36 (T): 2.138 -0.240 ----- -3.749 -1.074 0.243 RESID 37 (M): -1.903 -0.100 ----- -3.756 -3.519 0.077 RESID 38 (D): -2.403 -0.153 ----- -2.510 -1.719 -0.775 RESID 39 (S): 2.627 0.055 -1.269 -2.682 -1.391 0.457 RESID 40 (I): 2.887 -0.391 -2.908 -1.281 -2.628 0.262 RESID 41 (L): -2.539 -0.131 -0.724 -3.367 -2.938 0.939 RESID 42 (G): 1.938 ----- -0.796 -1.619 ----- -0.022 RESID 43 (A): 0.635 -0.261 -1.243 -2.017 -2.799 -0.015 RESID 44 (L): -5.611 -0.225 -4.906 -2.111 -0.790 -0.272 RESID 45 (A): -0.938 0.167 ----- -3.111 -2.428 -1.112 RESID 46 (P): ----- -0.106 ----- -2.760 -3.054 ----- RESID 47 (Y): -2.535 -0.210 ----- -2.028 -1.628 0.215 RESID 48 (A): -2.965 -0.276 -3.901 -2.357 -1.745 0.702 RESID 49 (V): -4.069 -0.178 -2.302 -2.904 -2.857 -0.324 RESID 50 (L): 3.741 -0.262 -3.214 -2.694 -1.954 -0.043 RESID 51 (S): 2.155 0.001 -2.053 -3.680 -2.535 0.402 RESID 52 (S): 1.936 0.026 -2.510 -1.956 -3.426 0.475 RESID 53 (S): -2.270 0.052 ----- -2.605 -3.015 -0.233 RESID 54 (N): -3.710 0.373 -4.751 -3.668 0.021 0.236 RESID 55 (V): -1.816 0.658 -4.036 -4.028 0.913 0.098 RESID 56 (R): -3.223 0.273 -2.909 -2.659 0.480 0.623 RESID 57 (V): -1.726 -0.103 -2.771 -3.135 -1.305 0.815 RESID 58 (I): -2.353 0.099 -2.721 -2.890 -3.216 -0.657 RESID 59 (K): -0.186 -0.082 -2.993 -3.139 -1.089 0.145 RESID 60 (D): 2.513 -0.112 -2.751 -3.417 -2.785 0.032 RESID 61 (K): 5.868 -0.415 -3.211 -1.394 -3.424 0.381 RESID 62 (Q): -2.311 0.148 -1.526 -3.005 -2.514 -0.231 RESID 63 (T): -0.535 -0.160 ----- -0.786 -2.499 0.284 RESID 64 (Q): -4.416 -0.721 -2.602 -0.124 -4.202 -0.217 RESID 65 (L): -0.539 -0.152 -1.398 -1.946 -5.874 0.349 RESID 66 (N): -0.363 0.143 -4.540 -3.164 -2.312 0.610 RESID 67 (R): -4.179 -0.094 ----- -3.508 -1.898 0.122 RESID 68 (G): 1.325 ----- ----- -2.374 ----- 0.902 RESID 69 (F): -2.139 0.196 -2.493 -3.196 -1.802 -0.498 RESID 70 (A): 0.404 0.516 -2.984 -4.104 -0.757 0.605 RESID 71 (F): -0.336 -0.034 -2.290 -3.498 -4.483 0.233 RESID 72 (I): 2.290 0.250 ----- -3.647 -4.372 0.509 RESID 73 (Q): 0.948 0.798 ----- -4.390 -1.313 0.655 RESID 74 (L): 3.806 0.073 ----- -2.946 -0.424 0.157 RESID 75 (S): ----- -0.383 ----- -0.547 -3.958 ----- RESID 76 (T): -2.023 -0.177 -1.850 -0.977 -2.852 -0.098 RESID 77 (I): -1.315 -0.012 -1.947 -3.045 -2.384 -0.010 RESID 78 (E): 1.035 -0.056 -1.122 -2.552 -1.600 -1.004 RESID 79 (A): 3.920 -0.764 -0.619 0.506 -2.309 1.604 RESID 80 (A): -2.126 -0.555 -1.251 -0.703 -4.486 -0.180 RESID 81 (Q): -4.005 -0.077 ----- -2.749 -2.828 -0.272 RESID 82 (L): -0.920 0.046 -3.373 -2.431 -3.681 0.316 RESID 83 (L): -0.180 -0.330 -2.844 -2.174 -3.118 0.575 RESID 84 (Q): -2.471 -0.194 -1.317 -2.198 -2.969 -0.397 RESID 85 (I): -0.235 -0.147 ----- -2.403 -2.344 0.200 RESID 86 (L): -3.685 -0.247 -1.578 -3.526 -2.237 0.284 RESID 87 (Q): -1.456 -0.062 -2.494 -2.021 -2.521 0.460 RESID 88 (A): 0.146 -0.131 -2.126 -3.225 -3.833 -0.535 RESID 89 (L): 3.227 -0.801 0.599 -1.273 -4.763 -0.711 RESID 90 (H): 1.640 -0.634 ----- -2.897 -3.434 -0.010 RESID 91 (P): ----- -0.422 ----- -0.835 -2.429 ----- RESID 92 (P): ----- 0.416 ----- -3.524 -1.976 ----- RESID 93 (L): -0.422 -0.535 ----- -0.662 0.126 0.377 RESID 94 (T): ----- 0.947 ----- -5.271 0.492 ----- RESID 95 (I): -4.737 -0.006 ----- -2.586 -2.407 0.402 RESID 96 (D): 4.186 0.084 ----- -2.475 -3.774 0.764 RESID 97 (G): -3.469 ----- -2.369 -2.033 ----- 0.483 RESID 98 (K): 1.342 -0.198 -1.496 -3.416 -3.450 -0.229 RESID 99 (T): 8.274 -0.063 -1.507 0.345 -4.554 0.440 RESID 100 (I): 7.624 -0.011 -2.449 -3.967 -2.425 0.057 RESID 101 (N): -1.419 -0.228 -3.219 -1.451 -3.326 -0.930 RESID 102 (V): 2.078 0.644 0.119 -3.749 -1.266 -0.018 RESID 103 (E): -4.632 -0.018 ----- -3.913 -2.743 -0.028 RESID 104 (F): -1.104 0.081 -2.492 -1.038 -2.364 -0.007 RESID 105 (A): -4.170 -0.087 -3.506 -3.625 0.028 0.136 RESID 106 (K): 2.011 -0.515 -1.752 -2.563 -2.839 0.755 RESID 107 (G): 4.282 ----- -1.784 -1.157 ----- 0.431 RESID 108 (S): -1.306 -0.024 -2.359 -4.145 ----- -0.151 RESID 109 (K): -4.075 -0.259 -1.866 -2.561 -3.241 -0.153 RESID 110 (R): 12.117 0.048 -2.607 -3.133 1.220 ----- RESID 111 (D): 4.074 -0.150 -1.902 -1.054 -0.440 0.511 RESID 112 (M): ----- -0.099 ----- -2.278 -3.365 ----- RESID 113 (A): 1.531 -0.433 -1.381 -1.569 -4.279 -0.007 RESID 114 (S): -2.787 -0.008 ----- -3.373 -1.416 -0.491 RESID 119 (R): 2.687 -0.208 -0.593 -2.260 -2.507 0.048 RESID 120 (I): -1.418 -0.366 -1.967 -2.667 -3.648 -0.295 RESID 121 (S): -0.558 -0.391 -2.077 -2.419 -3.152 -0.245 RESID 123 (A): -2.311 -0.320 ----- 6.089 ----- 0.114 RESID 124 (S): 9.046 -0.207 ----- -1.972 -3.477 0.335 RESID 125 (V): 0.740 -0.311 -0.473 -2.708 -3.660 -0.362 RESID 126 (A): -2.247 -0.746 -0.588 -1.967 -3.446 -0.225 RESID 127 (S): -1.740 -0.250 -1.474 -2.904 -4.784 -0.348 RESID 128 (T): -0.516 ----- -1.867 -2.534 ----- 0.096 RESID 129 (A): 1.221 -1.017 -0.995 -1.448 -4.079 -0.684 RESID 130 (I): 1.481 -0.822 -1.337 -2.051 -4.244 -0.917 DATA CS_STAT_INFO N RMS: 3.100 ppm Count: 110 Average Difference: 0.140 +/- 3.111 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 109 Average Difference: 0.124 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 2.336 ppm Count: 78 Average Difference: 2.088 +/- 1.056 ppm DATA CS_STAT_INFO CA RMS: 2.743 ppm Count: 117 Average Difference: 2.386 +/- 1.360 ppm DATA CS_STAT_INFO CB RMS: 3.064 ppm Count: 107 Average Difference: 2.593 +/- 1.640 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 109 Average Difference: -0.074 +/- 0.510 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.117 110.117 112.713 -2.596 RESID 4 (G): C 171.413 171.413 173.389 -1.976 RESID 4 (G): CA 42.667 42.667 44.994 -2.327 RESID 4 (G): H 8.391 8.391 8.706 -0.315 RESID 5 (V): N 119.501 119.501 119.423 0.078 RESID 5 (V): HA 4.018 4.018 4.457 -0.439 RESID 5 (V): C 173.738 173.738 174.452 -0.714 RESID 5 (V): CA 59.923 59.923 61.566 -1.643 RESID 5 (V): CB 30.111 30.111 32.051 -1.940 RESID 5 (V): H 7.951 7.951 7.800 0.151 RESID 6 (L): N 125.484 125.484 125.706 -0.222 RESID 6 (L): HA 4.280 4.280 4.865 -0.585 RESID 6 (L): C 174.708 174.708 176.474 -1.766 RESID 6 (L): CA 52.535 52.535 54.939 -2.404 RESID 6 (L): CB 39.586 39.586 44.222 -4.636 RESID 6 (L): H 8.248 8.248 8.230 0.018 RESID 7 (A): N 124.939 124.939 125.198 -0.259 RESID 7 (A): HA 4.234 4.234 4.839 -0.605 RESID 7 (A): C 174.865 174.865 175.757 -0.892 RESID 7 (A): CA 50.136 50.136 51.628 -1.492 RESID 7 (A): CB 16.500 16.500 21.045 -4.545 RESID 7 (A): H 8.241 8.241 8.720 -0.479 RESID 8 (S): N 117.901 117.901 115.100 2.801 RESID 8 (S): HA 4.377 4.377 4.490 -0.113 RESID 8 (S): C 172.221 172.221 174.264 -2.043 RESID 8 (S): CA 56.008 56.008 58.238 -2.230 RESID 8 (S): CB 61.008 61.008 63.661 -2.653 RESID 8 (S): H 8.347 8.347 8.243 0.104 RESID 9 (Q): N 122.019 122.019 122.458 -0.439 RESID 9 (Q): HA 4.302 4.302 4.508 -0.206 RESID 9 (Q): C 173.160 173.160 174.579 -1.419 RESID 9 (Q): CA 53.470 53.470 55.434 -1.964 RESID 9 (Q): CB 26.663 26.663 28.854 -2.191 RESID 9 (Q): H 8.240 8.240 8.448 -0.208 RESID 10 (A): N 124.490 124.490 127.663 -3.173 RESID 10 (A): HA 4.238 4.238 4.609 -0.371 RESID 10 (A): C 175.142 175.142 175.906 -0.764 RESID 10 (A): CA 50.121 50.121 51.810 -1.689 RESID 10 (A): CB 16.322 16.322 20.769 -4.447 RESID 10 (A): H 8.132 8.132 8.510 -0.378 RESID 11 (L): N 120.785 120.785 123.645 -2.860 RESID 11 (L): HA 4.278 4.278 4.654 -0.376 RESID 11 (L): C 174.929 174.929 176.587 -1.658 RESID 11 (L): CA 52.612 52.612 55.270 -2.658 RESID 11 (L): CB 39.647 39.647 42.817 -3.170 RESID 11 (L): H 8.088 8.088 8.330 -0.242 RESID 12 (S): N 116.121 116.121 118.491 -2.370 RESID 12 (S): C 171.977 171.977 174.047 -2.070 RESID 12 (S): CA 55.621 55.621 58.084 -2.463 RESID 12 (S): CB 56.041 56.041 63.582 -7.541 RESID 12 (S): H 8.170 8.170 8.512 -0.342 RESID 13 (Q): N 122.139 122.139 119.633 2.506 RESID 13 (Q): HA 4.312 4.312 4.493 -0.181 RESID 13 (Q): CA 54.059 54.059 55.195 -1.136 RESID 13 (Q): H 8.368 8.368 7.936 0.432 RESID 14 (G): N 109.259 109.259 110.767 -1.508 RESID 14 (G): CA 42.970 42.970 46.046 -3.076 RESID 14 (G): H 8.378 8.378 8.610 -0.232 RESID 15 (S): N 115.486 115.486 113.670 1.816 RESID 15 (S): HA 4.378 4.378 4.549 -0.171 RESID 15 (S): CA 55.853 55.853 56.796 -0.943 RESID 15 (S): CB 59.406 59.406 65.758 -6.352 RESID 15 (S): H 8.085 8.085 7.832 0.253 RESID 16 (E): N 120.501 120.501 121.974 -1.473 RESID 16 (E): HA 4.664 4.664 4.708 -0.044 RESID 16 (E): CA 50.628 50.628 54.428 -3.800 RESID 16 (E): CB 36.442 36.442 29.239 7.202 RESID 16 (E): H 8.376 8.376 8.448 -0.072 RESID 17 (P): CA 65.700 65.700 62.689 3.011 RESID 22 (A): N 124.130 124.130 121.763 2.367 RESID 22 (A): HA 4.178 4.178 4.489 -0.311 RESID 22 (A): CA 49.746 49.746 52.069 -2.323 RESID 22 (A): CB 16.789 16.789 19.534 -2.745 RESID 22 (A): H 8.096 8.096 8.536 -0.440 RESID 23 (N): N 117.516 117.516 119.827 -2.311 RESID 23 (N): HA 4.672 4.672 4.986 -0.314 RESID 23 (N): C 171.179 171.179 173.279 -2.100 RESID 23 (N): CA 50.084 50.084 52.557 -2.473 RESID 23 (N): CB 36.737 36.737 43.073 -6.336 RESID 23 (N): H 8.037 8.037 8.100 -0.063 RESID 24 (D): N 118.387 118.387 120.930 -2.543 RESID 24 (D): HA 4.676 4.676 4.702 -0.026 RESID 24 (D): CA 50.660 50.660 54.224 -3.564 RESID 24 (D): CB 40.670 40.670 41.588 -0.918 RESID 24 (D): H 8.198 8.198 8.534 -0.336 RESID 25 (T): N 114.224 114.224 113.047 1.177 RESID 25 (T): HA 5.275 5.275 4.696 0.579 RESID 25 (T): CA 59.162 59.162 62.037 -2.875 RESID 25 (T): CB 68.849 68.849 72.193 -3.344 RESID 25 (T): H 8.090 8.090 8.330 -0.240 RESID 26 (I): N 126.637 126.637 123.158 3.479 RESID 26 (I): HA 4.650 4.650 4.601 0.049 RESID 26 (I): C 171.500 171.500 173.676 -2.176 RESID 26 (I): CA 56.930 56.930 59.193 -2.263 RESID 26 (I): CB 38.159 38.159 40.804 -2.645 RESID 26 (I): H 9.314 9.314 8.801 0.513 RESID 27 (I): N 126.764 126.764 124.536 2.228 RESID 27 (I): HA 4.955 4.955 4.956 -0.001 RESID 27 (I): C 171.462 171.462 173.749 -2.287 RESID 27 (I): CA 56.909 56.909 59.119 -2.210 RESID 27 (I): CB 38.397 38.397 42.571 -4.174 RESID 27 (I): H 9.280 9.280 7.911 1.369 RESID 28 (L): N 125.666 125.666 125.230 0.436 RESID 28 (L): HA 4.858 4.858 5.071 -0.213 RESID 28 (L): C 172.714 172.714 176.031 -3.317 RESID 28 (L): CA 50.153 50.153 52.805 -2.652 RESID 28 (L): CB 39.943 39.943 44.353 -4.410 RESID 28 (L): H 8.791 8.791 8.622 0.169 RESID 29 (R): N 119.656 119.656 119.617 0.039 RESID 29 (R): HA 5.023 5.023 5.151 -0.128 RESID 29 (R): C 172.927 172.927 175.995 -3.068 RESID 29 (R): CA 51.933 51.933 54.161 -2.228 RESID 29 (R): CB 31.298 31.298 33.249 -1.952 RESID 29 (R): H 8.742 8.742 8.296 0.446 RESID 30 (N): N 115.104 115.104 117.835 -2.731 RESID 30 (N): HA 4.319 4.319 4.412 -0.093 RESID 30 (N): C 172.025 172.025 173.505 -1.480 RESID 30 (N): CA 51.550 51.550 54.052 -2.502 RESID 30 (N): CB 35.656 35.656 37.500 -1.844 RESID 30 (N): H 8.292 8.292 8.734 -0.442 RESID 31 (L): N 113.394 113.394 117.879 -4.485 RESID 31 (L): HA 3.915 3.915 4.557 -0.642 RESID 31 (L): C 175.815 175.815 175.790 0.025 RESID 31 (L): CA 52.148 52.148 53.549 -1.401 RESID 31 (L): CB 39.876 39.876 45.051 -5.175 RESID 31 (L): H 7.602 7.602 7.398 0.204 RESID 32 (N): N 123.357 123.357 118.259 5.098 RESID 32 (N): HA 4.476 4.476 5.130 -0.654 RESID 32 (N): CA 48.784 48.784 50.705 -1.921 RESID 32 (N): CB 36.284 36.284 39.948 -3.664 RESID 32 (N): H 9.816 9.816 7.916 1.900 RESID 33 (P): HA 4.339 4.339 4.324 0.015 RESID 33 (P): CA 61.514 61.514 65.066 -3.552 RESID 33 (P): CB 30.320 30.320 31.998 -1.678 RESID 34 (H): N 111.187 111.187 112.613 -1.426 RESID 34 (H): HA 4.402 4.402 4.680 -0.278 RESID 34 (H): CA 53.125 53.125 55.829 -2.704 RESID 34 (H): CB 25.760 25.760 30.131 -4.371 RESID 34 (H): H 8.856 8.856 8.613 0.243 RESID 35 (S): N 118.219 118.219 116.783 1.436 RESID 35 (S): HA 4.718 4.718 4.390 0.328 RESID 35 (S): CB 60.222 60.222 63.857 -3.635 RESID 35 (S): H 8.262 8.262 7.598 0.664 RESID 36 (T): N 114.157 114.157 112.183 1.974 RESID 36 (T): HA 4.545 4.545 4.727 -0.182 RESID 36 (T): CA 56.508 56.508 60.618 -4.110 RESID 36 (T): CB 70.051 70.051 71.418 -1.367 RESID 36 (T): H 8.451 8.451 8.321 0.130 RESID 37 (M): N 119.815 119.815 121.537 -1.722 RESID 37 (M): HA 3.943 3.943 4.125 -0.182 RESID 37 (M): CA 56.204 56.204 58.943 -2.739 RESID 37 (M): CB 28.959 28.959 31.464 -2.505 RESID 37 (M): H 8.928 8.928 8.887 0.041 RESID 38 (D): N 115.357 115.357 120.523 -5.166 RESID 38 (D): HA 4.301 4.301 4.388 -0.087 RESID 38 (D): CA 54.750 54.750 57.885 -3.135 RESID 38 (D): CB 37.934 37.934 39.693 -1.759 RESID 38 (D): H 8.096 8.096 8.739 -0.643 RESID 39 (S): N 118.933 118.933 115.722 3.211 RESID 39 (S): HA 4.253 4.253 4.132 0.121 RESID 39 (S): C 174.818 174.818 176.264 -1.446 RESID 39 (S): CA 58.767 58.767 61.745 -2.978 RESID 39 (S): CB 61.631 61.631 63.085 -1.454 RESID 39 (S): H 8.088 8.088 7.637 0.451 RESID 40 (I): N 124.376 124.376 118.914 5.462 RESID 40 (I): HA 3.538 3.538 3.958 -0.420 RESID 40 (I): C 174.358 174.358 176.610 -2.252 RESID 40 (I): CA 62.936 62.936 63.350 -0.414 RESID 40 (I): CB 35.725 35.725 38.165 -2.440 RESID 40 (I): H 8.009 8.009 7.872 0.137 RESID 41 (L): N 117.914 117.914 120.254 -2.340 RESID 41 (L): HA 3.818 3.818 4.087 -0.269 RESID 41 (L): C 178.292 178.292 179.242 -0.950 RESID 41 (L): CA 55.496 55.496 57.468 -1.972 RESID 41 (L): CB 38.574 38.574 41.751 -3.177 RESID 41 (L): H 8.574 8.574 7.144 1.430 RESID 42 (G): N 105.053 105.053 106.296 -1.243 RESID 42 (G): C 173.318 173.318 175.197 -1.879 RESID 42 (G): CA 44.283 44.283 46.893 -2.610 RESID 42 (G): H 8.207 8.207 8.247 -0.040 RESID 43 (A): N 122.411 122.411 122.283 0.128 RESID 43 (A): HA 4.245 4.245 4.238 0.007 RESID 43 (A): C 176.200 176.200 177.734 -1.534 RESID 43 (A): CA 51.148 51.148 53.662 -2.514 RESID 43 (A): CB 17.381 17.381 19.431 -2.050 RESID 43 (A): H 7.571 7.571 7.472 0.099 RESID 44 (L): N 113.121 113.121 115.544 -2.423 RESID 44 (L): HA 4.514 4.514 4.695 -0.181 RESID 44 (L): C 174.187 174.187 178.151 -3.964 RESID 44 (L): CA 52.247 52.247 54.149 -1.902 RESID 44 (L): CB 40.210 40.210 43.066 -2.856 RESID 44 (L): H 7.533 7.533 7.800 -0.267 RESID 45 (A): N 123.574 123.574 125.240 -1.666 RESID 45 (A): HA 4.313 4.313 4.221 0.092 RESID 45 (A): CA 53.187 53.187 56.195 -3.008 RESID 45 (A): CB 14.134 14.134 16.485 -2.351 RESID 45 (A): H 7.398 7.398 8.078 -0.680 RESID 46 (P): HA 4.043 4.043 4.247 -0.204 RESID 46 (P): CA 61.784 61.784 64.581 -2.797 RESID 46 (P): CB 27.999 27.999 31.119 -3.120 RESID 47 (Y): N 114.404 114.404 117.415 -3.011 RESID 47 (Y): HA 4.527 4.527 4.718 -0.191 RESID 47 (Y): CA 54.406 54.406 56.372 -1.966 RESID 47 (Y): CB 37.537 37.537 39.340 -1.803 RESID 47 (Y): H 7.897 7.897 7.453 0.444 RESID 48 (A): N 119.845 119.845 122.667 -2.822 RESID 48 (A): HA 4.360 4.360 4.600 -0.240 RESID 48 (A): C 171.938 171.938 175.976 -4.038 RESID 48 (A): CA 49.129 49.129 51.957 -2.828 RESID 48 (A): CB 19.614 19.614 20.273 -0.659 RESID 48 (A): H 8.083 8.083 7.357 0.726 RESID 49 (V): N 122.528 122.528 124.404 -1.876 RESID 49 (V): HA 3.904 3.904 3.961 -0.057 RESID 49 (V): C 172.490 172.490 175.765 -3.275 RESID 49 (V): CA 60.373 60.373 64.297 -3.924 RESID 49 (V): CB 28.257 28.257 29.996 -1.739 RESID 49 (V): H 8.414 8.414 8.438 -0.025 RESID 50 (L): N 127.924 127.924 122.770 5.154 RESID 50 (L): HA 4.650 4.650 4.829 -0.179 RESID 50 (L): C 172.488 172.488 175.054 -2.566 RESID 50 (L): CA 50.523 50.523 53.918 -3.395 RESID 50 (L): CB 42.647 42.647 44.033 -1.386 RESID 50 (L): H 7.904 7.904 7.641 0.263 RESID 51 (S): N 114.999 114.999 112.523 2.476 RESID 51 (S): HA 4.783 4.783 4.758 0.025 RESID 51 (S): C 172.827 172.827 174.760 -1.933 RESID 51 (S): CA 53.708 53.708 57.191 -3.483 RESID 51 (S): CB 63.424 63.424 65.077 -1.653 RESID 51 (S): H 8.623 8.623 8.255 0.368 RESID 52 (S): N 118.355 118.355 117.620 0.735 RESID 52 (S): HA 4.301 4.301 4.385 -0.084 RESID 52 (S): C 173.242 173.242 176.121 -2.879 RESID 52 (S): CA 58.709 58.709 60.075 -1.366 RESID 52 (S): CB 59.826 59.826 62.917 -3.091 RESID 52 (S): H 9.117 9.117 8.669 0.448 RESID 53 (S): N 114.926 114.926 117.899 -2.973 RESID 53 (S): HA 4.292 4.292 4.274 0.018 RESID 53 (S): CA 57.882 57.882 61.507 -3.625 RESID 53 (S): CB 60.220 60.220 63.074 -2.854 RESID 53 (S): H 8.014 8.014 8.376 -0.362 RESID 54 (N): N 116.432 116.432 117.768 -1.336 RESID 54 (N): HA 4.914 4.914 4.865 0.049 RESID 54 (N): C 170.744 170.744 175.116 -4.372 RESID 54 (N): CA 52.054 52.054 54.031 -1.977 RESID 54 (N): CB 38.952 38.952 40.091 -1.139 RESID 54 (N): H 7.996 7.996 8.095 -0.099 RESID 55 (V): N 118.877 118.877 122.116 -3.239 RESID 55 (V): HA 4.891 4.891 4.329 0.562 RESID 55 (V): C 171.238 171.238 175.834 -4.596 RESID 55 (V): CA 58.709 58.709 63.662 -4.953 RESID 55 (V): CB 31.652 31.652 30.490 1.162 RESID 55 (V): H 7.421 7.421 7.399 0.022 RESID 56 (R): N 125.757 125.757 127.861 -2.104 RESID 56 (R): HA 4.708 4.708 4.757 -0.049 RESID 56 (R): C 172.321 172.321 174.083 -1.762 RESID 56 (R): CA 51.878 51.878 54.275 -2.397 RESID 56 (R): CB 30.211 30.211 34.796 -4.585 RESID 56 (R): H 9.011 9.011 9.004 0.007 RESID 57 (V): N 125.646 125.646 121.374 4.272 RESID 57 (V): HA 3.878 3.878 4.062 -0.184 RESID 57 (V): C 172.129 172.129 174.068 -1.939 RESID 57 (V): CA 59.043 59.043 61.090 -2.047 RESID 57 (V): CB 30.019 30.019 33.703 -3.684 RESID 57 (V): H 8.794 8.794 8.332 0.462 RESID 58 (I): N 127.547 127.547 128.735 -1.188 RESID 58 (I): HA 4.049 4.049 4.313 -0.264 RESID 58 (I): C 172.672 172.672 175.492 -2.820 RESID 58 (I): CA 57.246 57.246 59.977 -2.731 RESID 58 (I): CB 32.839 32.839 38.146 -5.307 RESID 58 (I): H 7.259 7.259 8.036 -0.777 RESID 59 (K): N 127.231 127.231 123.234 3.997 RESID 59 (K): HA 4.532 4.532 4.767 -0.235 RESID 59 (K): C 173.119 173.119 175.375 -2.256 RESID 59 (K): CA 52.444 52.444 54.991 -2.547 RESID 59 (K): CB 32.374 32.374 34.661 -2.287 RESID 59 (K): H 8.571 8.571 8.151 0.420 RESID 60 (D): N 123.232 123.232 121.213 2.019 RESID 60 (D): HA 4.496 4.496 4.765 -0.269 RESID 60 (D): C 174.118 174.118 176.020 -1.902 RESID 60 (D): CA 50.786 50.786 52.817 -2.031 RESID 60 (D): CB 40.058 40.058 42.366 -2.308 RESID 60 (D): H 8.527 8.527 8.251 0.276 RESID 61 (K): N 125.977 125.977 120.132 5.845 RESID 61 (K): HA 3.918 3.918 4.239 -0.321 RESID 61 (K): C 174.696 174.696 177.617 -2.921 RESID 61 (K): CA 56.017 56.017 58.298 -2.281 RESID 61 (K): CB 29.813 29.813 32.641 -2.828 RESID 61 (K): H 8.770 8.770 8.447 0.323 RESID 62 (Q): N 116.732 116.732 118.358 -1.626 RESID 62 (Q): HA 4.252 4.252 4.143 0.109 RESID 62 (Q): C 174.793 174.793 175.990 -1.197 RESID 62 (Q): CA 55.001 55.001 57.521 -2.520 RESID 62 (Q): CB 26.516 26.516 28.965 -2.449 RESID 62 (Q): H 8.538 8.538 8.674 -0.136 RESID 63 (T): N 108.519 108.519 107.757 0.762 RESID 63 (T): HA 4.265 4.265 4.498 -0.233 RESID 63 (T): CA 59.302 59.302 59.582 -0.280 RESID 63 (T): CB 67.891 67.891 71.339 -3.448 RESID 63 (T): H 7.882 7.882 7.380 0.502 RESID 64 (Q): N 113.890 113.890 117.143 -3.253 RESID 64 (Q): HA 3.829 3.829 4.582 -0.753 RESID 64 (Q): C 172.129 172.129 174.828 -2.699 RESID 64 (Q): CA 54.560 54.560 54.648 -0.088 RESID 64 (Q): CB 23.812 23.812 29.491 -5.679 RESID 64 (Q): H 8.188 8.188 8.452 -0.264 RESID 65 (L): N 119.516 119.516 119.548 -0.032 RESID 65 (L): HA 4.463 4.463 4.542 -0.079 RESID 65 (L): C 174.174 174.174 175.750 -1.576 RESID 65 (L): CA 51.024 51.024 51.952 -0.928 RESID 65 (L): CB 39.608 39.608 44.011 -4.402 RESID 65 (L): H 7.682 7.682 7.848 -0.166 RESID 66 (N): N 117.776 117.776 118.324 -0.548 RESID 66 (N): HA 4.958 4.958 4.765 0.193 RESID 66 (N): C 171.913 171.913 176.954 -5.041 RESID 66 (N): CA 50.440 50.440 53.586 -3.146 RESID 66 (N): CB 36.771 36.771 38.718 -1.947 RESID 66 (N): H 8.771 8.771 8.148 0.623 RESID 67 (R): N 117.508 117.508 123.879 -6.371 RESID 67 (R): HA 4.193 4.193 4.273 -0.080 RESID 67 (R): CA 53.615 53.615 56.369 -2.754 RESID 67 (R): CB 28.137 28.137 30.323 -2.186 RESID 67 (R): H 8.313 8.313 8.286 0.027 RESID 68 (G): N 107.904 107.904 105.919 1.985 RESID 68 (G): CA 42.842 42.842 45.243 -2.401 RESID 68 (G): H 9.437 9.437 8.597 0.840 RESID 69 (F): N 113.804 113.804 115.467 -1.663 RESID 69 (F): HA 5.754 5.754 5.525 0.229 RESID 69 (F): C 170.151 170.151 172.716 -2.565 RESID 69 (F): CA 51.625 51.625 54.962 -3.337 RESID 69 (F): CB 39.587 39.587 41.610 -2.023 RESID 69 (F): H 6.750 6.750 7.304 -0.554 RESID 70 (A): N 118.965 118.965 119.537 -0.572 RESID 70 (A): HA 4.807 4.807 4.367 0.440 RESID 70 (A): C 171.693 171.693 174.642 -2.949 RESID 70 (A): CA 47.155 47.155 51.161 -4.006 RESID 70 (A): CB 21.153 21.153 22.420 -1.267 RESID 70 (A): H 8.526 8.526 8.434 0.092 RESID 71 (F): N 117.469 117.469 118.268 -0.799 RESID 71 (F): HA 5.537 5.537 5.519 0.018 RESID 71 (F): C 172.630 172.630 174.104 -1.474 RESID 71 (F): CA 52.609 52.609 55.925 -3.316 RESID 71 (F): CB 39.675 39.675 44.340 -4.665 RESID 71 (F): H 8.824 8.824 8.844 -0.020 RESID 72 (I): N 122.867 122.867 121.428 1.439 RESID 72 (I): HA 5.022 5.022 4.835 0.187 RESID 72 (I): CA 56.881 56.881 60.473 -3.592 RESID 72 (I): CB 37.031 37.031 42.326 -5.295 RESID 72 (I): H 9.555 9.555 9.036 0.519 RESID 73 (Q): N 128.422 128.422 126.044 2.378 RESID 73 (Q): HA 5.170 5.170 4.301 0.869 RESID 73 (Q): CA 52.252 52.252 56.947 -4.695 RESID 73 (Q): CB 28.291 28.291 29.573 -1.282 RESID 73 (Q): H 8.964 8.964 8.593 0.371 RESID 74 (L): N 126.707 126.707 125.826 0.881 RESID 74 (L): HA 4.789 4.789 4.690 0.099 RESID 74 (L): CA 50.617 50.617 54.045 -3.428 RESID 74 (L): CB 44.885 44.885 45.010 -0.125 RESID 74 (L): H 8.420 8.420 8.519 -0.099 RESID 75 (S): HA 4.284 4.284 5.202 -0.918 RESID 75 (S): CA 55.390 55.390 56.565 -1.175 RESID 75 (S): CB 61.275 61.275 65.123 -3.848 RESID 76 (T): N 116.193 116.193 115.897 0.296 RESID 76 (T): HA 3.994 3.994 4.117 -0.123 RESID 76 (T): C 174.630 174.630 176.796 -2.166 RESID 76 (T): CA 64.225 64.225 65.670 -1.445 RESID 76 (T): CB 66.003 66.003 68.582 -2.579 RESID 76 (T): H 8.614 8.614 8.574 0.040 RESID 77 (I): N 120.400 120.400 121.534 -1.134 RESID 77 (I): HA 3.911 3.911 3.854 0.057 RESID 77 (I): C 175.577 175.577 177.508 -1.931 RESID 77 (I): CA 61.264 61.264 64.427 -3.163 RESID 77 (I): CB 35.379 35.379 37.488 -2.109 RESID 77 (I): H 8.044 8.044 8.180 -0.136 RESID 78 (E): N 120.562 120.562 119.661 0.901 RESID 78 (E): HA 4.062 4.062 4.057 0.005 RESID 78 (E): C 176.596 176.596 178.760 -2.164 RESID 78 (E): CA 56.355 56.355 59.510 -3.155 RESID 78 (E): CB 27.668 27.668 29.077 -1.409 RESID 78 (E): H 7.548 7.548 7.886 -0.338 RESID 79 (A): N 122.789 122.789 118.965 3.824 RESID 79 (A): HA 3.923 3.923 4.247 -0.324 RESID 79 (A): C 175.736 175.736 177.782 -2.046 RESID 79 (A): CA 52.649 52.649 53.141 -0.492 RESID 79 (A): CB 15.305 15.305 18.428 -3.123 RESID 79 (A): H 9.279 9.279 7.917 1.362 RESID 80 (A): N 118.643 118.643 121.572 -2.929 RESID 80 (A): HA 4.001 4.001 4.220 -0.219 RESID 80 (A): C 177.943 177.943 178.625 -0.682 RESID 80 (A): CA 52.521 52.521 53.695 -1.174 RESID 80 (A): CB 15.281 15.281 20.090 -4.809 RESID 80 (A): H 7.688 7.688 7.448 0.240 RESID 81 (Q): N 116.877 116.877 118.965 -2.088 RESID 81 (Q): HA 4.015 4.015 4.110 -0.095 RESID 81 (Q): CA 55.760 55.760 58.279 -2.519 RESID 81 (Q): CB 25.786 25.786 28.934 -3.148 RESID 81 (Q): H 7.593 7.593 8.133 -0.540 RESID 82 (L): N 119.946 119.946 122.196 -2.250 RESID 82 (L): HA 4.121 4.121 3.976 0.145 RESID 82 (L): C 175.358 175.358 178.916 -3.558 RESID 82 (L): CA 54.781 54.781 57.584 -2.803 RESID 82 (L): CB 38.240 38.240 41.644 -3.404 RESID 82 (L): H 8.258 8.258 8.319 -0.061 RESID 83 (L): N 119.288 119.288 119.120 0.168 RESID 83 (L): HA 3.585 3.585 3.876 -0.291 RESID 83 (L): C 175.365 175.365 178.381 -3.016 RESID 83 (L): CA 56.142 56.142 58.198 -2.056 RESID 83 (L): CB 38.875 38.875 41.667 -2.792 RESID 83 (L): H 8.407 8.407 8.291 0.116 RESID 84 (Q): N 115.391 115.391 117.463 -2.072 RESID 84 (Q): HA 3.878 3.878 4.071 -0.193 RESID 84 (Q): C 176.472 176.472 177.723 -1.251 RESID 84 (Q): CA 56.142 56.142 58.134 -1.992 RESID 84 (Q): CB 25.733 25.733 28.782 -3.049 RESID 84 (Q): H 7.347 7.347 7.659 -0.312 RESID 85 (I): N 119.593 119.593 119.732 -0.139 RESID 85 (I): HA 3.607 3.607 3.770 -0.163 RESID 85 (I): CA 61.779 61.779 64.013 -2.234 RESID 85 (I): CB 35.948 35.948 38.295 -2.347 RESID 85 (I): H 7.650 7.650 7.725 -0.075 RESID 86 (L): N 116.537 116.537 119.633 -3.096 RESID 86 (L): HA 3.757 3.757 4.062 -0.305 RESID 86 (L): C 177.610 177.610 179.209 -1.599 RESID 86 (L): CA 54.521 54.521 57.154 -2.633 RESID 86 (L): CB 39.226 39.226 41.020 -1.794 RESID 86 (L): H 8.410 8.410 8.293 0.117 RESID 87 (Q): N 115.959 115.959 117.168 -1.209 RESID 87 (Q): HA 4.009 4.009 4.106 -0.097 RESID 87 (Q): C 174.156 174.156 176.870 -2.714 RESID 87 (Q): CA 55.735 55.735 57.992 -2.257 RESID 87 (Q): CB 25.516 25.516 28.126 -2.610 RESID 87 (Q): H 8.406 8.406 7.978 0.428 RESID 88 (A): N 120.044 120.044 120.978 -0.934 RESID 88 (A): HA 4.338 4.338 4.379 -0.041 RESID 88 (A): C 174.373 174.373 176.568 -2.195 RESID 88 (A): CA 48.933 48.933 52.240 -3.308 RESID 88 (A): CB 16.681 16.681 19.970 -3.289 RESID 88 (A): H 7.110 7.110 7.645 -0.535 RESID 89 (L): N 119.696 119.696 117.138 2.558 RESID 89 (L): HA 3.929 3.929 4.861 -0.932 RESID 89 (L): C 175.387 175.387 175.048 0.339 RESID 89 (L): CA 53.364 53.364 54.213 -0.849 RESID 89 (L): CB 39.775 39.775 43.943 -4.168 RESID 89 (L): H 6.693 6.693 7.589 -0.896 RESID 90 (H): N 120.136 120.136 115.671 4.465 RESID 90 (H): HA 4.419 4.419 5.033 -0.614 RESID 90 (H): CA 50.226 50.226 52.008 -1.782 RESID 90 (H): CB 27.853 27.853 29.602 -1.750 RESID 90 (H): H 8.299 8.299 8.256 0.043 RESID 91 (P): HA 4.367 4.367 4.863 -0.496 RESID 91 (P): CA 60.550 60.550 61.758 -1.208 RESID 91 (P): CB 29.416 29.416 31.594 -2.178 RESID 92 (P): HA 4.815 4.815 4.330 0.485 RESID 92 (P): CA 59.812 59.812 64.091 -4.279 RESID 92 (P): CB 30.119 30.119 32.434 -2.315 RESID 93 (L): N 121.469 121.469 121.495 -0.026 RESID 93 (L): HA 3.954 3.954 4.354 -0.401 RESID 93 (L): CA 53.500 53.500 55.085 -1.585 RESID 93 (L): CB 39.889 39.889 42.512 -2.623 RESID 93 (L): H 8.404 8.404 7.779 0.625 RESID 94 (T): HA 5.276 5.276 4.746 0.530 RESID 94 (T): CA 57.077 57.077 61.377 -4.300 RESID 94 (T): CB 69.076 69.076 68.915 0.161 RESID 95 (I): N 121.239 121.239 124.603 -3.364 RESID 95 (I): HA 4.184 4.184 3.960 0.224 RESID 95 (I): CA 58.054 58.054 62.164 -4.110 RESID 95 (I): CB 37.534 37.534 38.791 -1.257 RESID 95 (I): H 8.317 8.317 8.437 -0.120 RESID 96 (D): N 130.909 130.909 125.740 5.169 RESID 96 (D): HA 4.292 4.292 4.261 0.031 RESID 96 (D): CA 53.001 53.001 55.523 -2.522 RESID 96 (D): CB 37.114 37.114 39.357 -2.243 RESID 96 (D): H 9.837 9.837 9.002 0.835 RESID 97 (G): N 102.578 102.578 103.965 -1.387 RESID 97 (G): C 170.992 170.992 173.593 -2.601 RESID 97 (G): CA 42.754 42.754 45.413 -2.659 RESID 97 (G): H 8.638 8.638 8.111 0.527 RESID 98 (K): N 120.330 120.330 120.705 -0.375 RESID 98 (K): HA 4.629 4.629 4.691 -0.062 RESID 98 (K): C 172.675 172.675 175.528 -2.853 RESID 98 (K): CA 50.304 50.304 54.692 -4.388 RESID 98 (K): CB 31.136 31.136 33.939 -2.803 RESID 98 (K): H 7.440 7.440 7.982 -0.542 RESID 99 (T): N 119.612 119.612 115.647 3.965 RESID 99 (T): HA 4.356 4.356 4.559 -0.203 RESID 99 (T): C 171.511 171.511 173.832 -2.321 RESID 99 (T): CA 60.382 60.382 59.855 0.527 RESID 99 (T): CB 65.967 65.967 70.038 -4.071 RESID 99 (T): H 8.626 8.626 8.334 0.292 RESID 100 (I): N 129.389 129.389 125.406 3.983 RESID 100 (I): HA 4.358 4.358 4.231 0.127 RESID 100 (I): C 172.710 172.710 176.199 -3.489 RESID 100 (I): CA 55.202 55.202 60.388 -5.186 RESID 100 (I): CB 34.925 34.925 37.932 -3.007 RESID 100 (I): H 8.463 8.463 8.485 -0.022 RESID 101 (N): N 123.767 123.767 124.890 -1.123 RESID 101 (N): HA 4.904 4.904 4.874 0.030 RESID 101 (N): C 170.860 170.860 174.989 -4.129 RESID 101 (N): CA 49.884 49.884 51.649 -1.765 RESID 101 (N): CB 38.364 38.364 40.061 -1.697 RESID 101 (N): H 7.878 7.878 8.643 -0.765 RESID 102 (V): N 122.207 122.207 116.217 5.990 RESID 102 (V): HA 4.933 4.933 4.454 0.479 RESID 102 (V): C 175.222 175.222 175.172 0.050 RESID 102 (V): CA 57.981 57.981 60.868 -2.888 RESID 102 (V): CB 31.183 31.183 34.288 -3.105 RESID 102 (V): H 8.503 8.503 8.287 0.216 RESID 103 (E): N 124.079 124.079 125.388 -1.309 RESID 103 (E): HA 4.557 4.557 4.721 -0.164 RESID 103 (E): CA 51.772 51.772 56.062 -4.290 RESID 103 (E): CB 31.226 31.226 33.775 -2.549 RESID 103 (E): H 8.627 8.627 8.284 0.343 RESID 104 (F): N 121.287 121.287 116.961 4.326 RESID 104 (F): HA 5.047 5.047 4.916 0.131 RESID 104 (F): C 173.023 173.023 173.167 -0.144 RESID 104 (F): CA 55.305 55.305 56.094 -0.789 RESID 104 (F): CB 38.342 38.342 41.422 -3.079 RESID 104 (F): H 8.778 8.778 8.448 0.330 RESID 105 (A): N 127.703 127.703 122.723 4.980 RESID 105 (A): HA 4.278 4.278 4.340 -0.062 RESID 105 (A): C 172.939 172.939 176.281 -3.342 RESID 105 (A): CA 48.936 48.936 51.954 -3.018 RESID 105 (A): CB 17.822 17.822 20.259 -2.437 RESID 105 (A): H 8.630 8.630 8.588 0.042 RESID 106 (K): N 121.259 121.259 119.452 1.807 RESID 106 (K): HA 4.211 4.211 4.513 -0.302 RESID 106 (K): C 174.939 174.939 176.436 -1.497 RESID 106 (K): CA 52.995 52.995 55.697 -2.701 RESID 106 (K): CB 30.290 30.290 33.047 -2.757 RESID 106 (K): H 8.289 8.289 7.384 0.905 RESID 107 (G): N 111.965 111.965 107.046 4.919 RESID 107 (G): C 171.215 171.215 172.540 -1.325 RESID 107 (G): CA 42.651 42.651 44.968 -2.317 RESID 107 (G): H 8.921 8.921 8.306 0.615 RESID 108 (S): N 114.479 114.479 115.435 -0.956 RESID 108 (S): HA 4.294 4.294 4.562 -0.268 RESID 108 (S): C 172.040 172.040 173.123 -1.083 RESID 108 (S): CA 55.336 55.336 57.996 -2.660 RESID 108 (S): H 8.197 8.197 8.051 0.146 RESID 109 (K): N 123.374 123.374 124.972 -1.598 RESID 109 (K): HA 4.198 4.198 4.459 -0.261 RESID 109 (K): C 173.967 173.967 174.850 -0.883 RESID 109 (K): CA 53.730 53.730 56.680 -2.950 RESID 109 (K): CB 30.137 30.137 33.059 -2.922 RESID 109 (K): H 8.306 8.306 8.487 -0.181 RESID 110 (R): N 134.189 134.189 121.908 12.281 RESID 110 (R): HA 4.542 4.542 4.256 0.286 RESID 110 (R): C 173.119 173.119 175.299 -2.180 RESID 110 (R): CA 52.474 52.474 57.406 -4.932 RESID 110 (R): CB 32.296 32.296 30.690 1.606 RESID 111 (D): N 123.210 123.210 124.616 -1.406 RESID 111 (D): HA 4.519 4.519 4.885 -0.366 RESID 111 (D): C 174.187 174.187 175.081 -0.894 RESID 111 (D): CA 52.307 52.307 53.777 -1.470 RESID 111 (D): CB 40.206 40.206 42.657 -2.451 RESID 111 (D): H 8.523 8.523 8.448 0.075 RESID 112 (M): HA 4.330 4.330 5.138 -0.808 RESID 112 (M): CA 53.074 53.074 54.621 -1.548 RESID 112 (M): CB 30.057 30.057 35.046 -4.989 RESID 113 (A): N 124.061 124.061 124.122 -0.061 RESID 113 (A): HA 4.229 4.229 5.189 -0.960 RESID 113 (A): C 175.243 175.243 175.563 -0.320 RESID 113 (A): CA 49.967 49.967 51.711 -1.744 RESID 113 (A): CB 16.436 16.436 21.784 -5.348 RESID 113 (A): H 8.214 8.214 8.956 -0.742 RESID 114 (S): N 114.286 114.286 115.792 -1.506 RESID 114 (S): HA 4.376 4.376 4.957 -0.581 RESID 114 (S): CA 55.596 55.596 57.640 -2.044 RESID 114 (S): CB 61.009 61.009 64.269 -3.260 RESID 114 (S): H 8.124 8.124 8.744 -0.620 RESID 119 (R): N 122.813 122.813 120.260 2.553 RESID 119 (R): HA 4.294 4.294 4.525 -0.231 RESID 119 (R): C 173.654 173.654 174.446 -0.792 RESID 119 (R): CA 53.701 53.701 56.329 -2.628 RESID 119 (R): CB 28.140 28.140 29.942 -1.802 RESID 119 (R): H 8.246 8.246 8.257 -0.011 RESID 120 (I): N 121.624 121.624 121.079 0.545 RESID 120 (I): HA 4.099 4.099 4.629 -0.530 RESID 120 (I): C 173.651 173.651 175.123 -1.472 RESID 120 (I): CA 58.593 58.593 59.465 -0.872 RESID 120 (I): CB 36.091 36.091 40.011 -3.921 RESID 120 (I): H 8.084 8.084 8.110 -0.026 RESID 121 (S): N 119.953 119.953 117.978 1.975 RESID 121 (S): HA 4.378 4.378 4.648 -0.270 RESID 121 (S): C 170.780 170.780 174.422 -3.642 RESID 121 (S): CA 55.506 55.506 58.075 -2.569 RESID 121 (S): CB 61.571 61.571 63.272 -1.700 RESID 121 (S): H 8.300 8.300 8.371 -0.071 RESID 123 (A): N 119.892 119.892 121.730 -1.838 RESID 123 (A): HA 4.102 4.102 4.392 -0.290 RESID 123 (A): CA 58.473 58.473 52.908 5.565 RESID 123 (A): H 8.305 8.305 8.566 -0.261 RESID 124 (S): N 122.264 122.264 112.484 9.780 RESID 124 (S): HA 4.384 4.384 4.785 -0.401 RESID 124 (S): CA 55.632 55.632 57.981 -2.349 RESID 124 (S): CB 60.925 60.925 64.545 -3.620 RESID 124 (S): H 8.353 8.353 7.809 0.544 RESID 125 (V): N 121.433 121.433 121.779 -0.346 RESID 125 (V): HA 4.073 4.073 4.411 -0.338 RESID 125 (V): C 173.240 173.240 174.118 -0.878 RESID 125 (V): CA 59.588 59.588 62.438 -2.850 RESID 125 (V): CB 30.198 30.198 33.854 -3.656 RESID 125 (V): H 8.014 8.014 8.122 -0.108 RESID 126 (A): N 127.185 127.185 130.066 -2.881 RESID 126 (A): HA 4.278 4.278 4.833 -0.555 RESID 126 (A): C 175.118 175.118 176.082 -0.964 RESID 126 (A): CA 49.919 49.919 51.977 -2.058 RESID 126 (A): CB 16.532 16.532 19.676 -3.144 RESID 126 (A): H 8.277 8.277 8.360 -0.083 RESID 127 (S): N 115.148 115.148 116.457 -1.309 RESID 127 (S): HA 4.420 4.420 4.655 -0.235 RESID 127 (S): C 172.168 172.168 174.446 -2.278 RESID 127 (S): CA 55.770 55.770 58.102 -2.333 RESID 127 (S): CB 58.992 58.992 64.212 -5.220 RESID 127 (S): H 8.249 8.249 8.678 -0.429 RESID 128 (T): N 115.498 115.498 117.358 -1.860 RESID 128 (T): C 171.392 171.392 172.618 -1.226 RESID 128 (T): CA 59.083 59.083 61.975 -2.892 RESID 128 (T): H 8.050 8.050 7.642 0.408 RESID 129 (A): N 126.543 126.543 127.494 -0.951 RESID 129 (A): HA 4.236 4.236 4.759 -0.523 RESID 129 (A): C 174.650 174.650 176.014 -1.364 RESID 129 (A): CA 49.794 49.794 52.209 -2.415 RESID 129 (A): CB 16.538 16.538 19.601 -3.063 RESID 129 (A): H 8.160 8.160 8.277 -0.117 RESID 130 (I): N 120.371 120.371 121.129 -0.758 RESID 130 (I): HA 4.099 4.099 5.045 -0.946 RESID 130 (I): C 173.651 173.651 175.077 -1.426 RESID 130 (I): CA 58.513 58.513 60.581 -2.068 RESID 130 (I): CB 36.091 36.091 40.340 -4.249 RESID 130 (I): H 8.043 8.043 8.754 -0.711 N HA C CA CB H RESID 5 (V): 0.078 -0.439 -0.714 -1.643 -1.940 0.151 RESID 6 (L): -0.222 -0.585 -1.766 -2.404 -4.636 0.018 RESID 7 (A): -0.259 -0.605 -0.892 -1.492 -4.545 -0.479 RESID 8 (S): 2.801 -0.113 -2.043 -2.230 -2.653 0.104 RESID 9 (Q): -0.439 -0.206 -1.419 -1.964 -2.191 -0.208 RESID 10 (A): -3.173 -0.371 -0.764 -1.689 -4.447 -0.378 RESID 11 (L): -2.860 -0.376 -1.658 -2.658 -3.170 -0.242 RESID 12 (S): -2.370 ----- -2.070 -2.463 -7.541 -0.342 RESID 13 (Q): 2.506 -0.181 ----- -1.136 ----- 0.432 RESID 14 (G): -1.508 ----- ----- -3.076 ----- -0.232 RESID 15 (S): 1.816 -0.171 ----- -0.943 -6.352 0.253 RESID 16 (E): -1.473 -0.044 ----- -3.800 7.202 -0.072 RESID 17 (P): ----- ----- ----- 3.011 ----- ----- RESID 22 (A): 2.367 -0.311 ----- -2.323 -2.745 -0.440 RESID 23 (N): -2.311 -0.314 -2.100 -2.473 -6.336 -0.063 RESID 24 (D): -2.543 -0.026 ----- -3.564 -0.918 -0.336 RESID 25 (T): 1.177 0.579 ----- -2.875 -3.344 -0.240 RESID 26 (I): 3.479 0.049 -2.176 -2.263 -2.645 0.513 RESID 27 (I): 2.228 -0.001 -2.287 -2.210 -4.174 1.369 RESID 28 (L): 0.436 -0.213 -3.317 -2.652 -4.410 0.169 RESID 29 (R): 0.039 -0.128 -3.068 -2.228 -1.952 0.446 RESID 30 (N): -2.731 -0.093 -1.480 -2.502 -1.844 -0.442 RESID 31 (L): -4.485 -0.642 0.025 -1.401 -5.175 0.204 RESID 32 (N): 5.098 -0.654 ----- -1.921 -3.664 1.900 RESID 33 (P): ----- 0.015 ----- -3.552 -1.678 ----- RESID 34 (H): -1.426 -0.278 ----- -2.704 -4.371 0.243 RESID 35 (S): 1.436 0.328 ----- ----- -3.635 0.664 RESID 36 (T): 1.974 -0.182 ----- -4.110 -1.367 0.130 RESID 37 (M): -1.722 -0.182 ----- -2.739 -2.505 0.041 RESID 38 (D): -5.166 -0.087 ----- -3.135 -1.759 -0.643 RESID 39 (S): 3.211 0.121 -1.446 -2.978 -1.454 0.451 RESID 40 (I): 5.462 -0.420 -2.252 -0.414 -2.440 0.137 RESID 41 (L): -2.340 -0.269 -0.950 -1.972 -3.177 1.430 RESID 42 (G): -1.243 ----- -1.879 -2.610 ----- -0.040 RESID 43 (A): 0.128 0.007 -1.534 -2.514 -2.050 0.099 RESID 44 (L): -2.423 -0.181 -3.964 -1.902 -2.856 -0.267 RESID 45 (A): -1.666 0.092 ----- -3.008 -2.351 -0.680 RESID 46 (P): ----- -0.204 ----- -2.797 -3.120 ----- RESID 47 (Y): -3.011 -0.191 ----- -1.966 -1.803 0.444 RESID 48 (A): -2.822 -0.240 -4.038 -2.828 -0.659 0.726 RESID 49 (V): -1.876 -0.057 -3.275 -3.924 -1.739 -0.025 RESID 50 (L): 5.154 -0.179 -2.566 -3.395 -1.386 0.263 RESID 51 (S): 2.476 0.025 -1.933 -3.483 -1.653 0.368 RESID 52 (S): 0.735 -0.084 -2.879 -1.366 -3.091 0.448 RESID 53 (S): -2.973 0.018 ----- -3.625 -2.854 -0.362 RESID 54 (N): -1.336 0.049 -4.372 -1.977 -1.139 -0.099 RESID 55 (V): -3.239 0.562 -4.596 -4.953 1.162 0.022 RESID 56 (R): -2.104 -0.049 -1.762 -2.397 -4.585 0.007 RESID 57 (V): 4.272 -0.184 -1.939 -2.047 -3.684 0.462 RESID 58 (I): -1.188 -0.264 -2.820 -2.731 -5.307 -0.777 RESID 59 (K): 3.997 -0.235 -2.256 -2.547 -2.287 0.420 RESID 60 (D): 2.019 -0.269 -1.902 -2.031 -2.308 0.276 RESID 61 (K): 5.845 -0.321 -2.921 -2.281 -2.828 0.323 RESID 62 (Q): -1.626 0.109 -1.197 -2.520 -2.449 -0.136 RESID 63 (T): 0.762 -0.233 ----- -0.280 -3.448 0.502 RESID 64 (Q): -3.253 -0.753 -2.699 -0.088 -5.679 -0.264 RESID 65 (L): -0.032 -0.079 -1.576 -0.928 -4.402 -0.166 RESID 66 (N): -0.548 0.193 -5.041 -3.146 -1.947 0.623 RESID 67 (R): -6.371 -0.080 ----- -2.754 -2.186 0.027 RESID 68 (G): 1.985 ----- ----- -2.401 ----- 0.840 RESID 69 (F): -1.663 0.229 -2.565 -3.337 -2.023 -0.554 RESID 70 (A): -0.572 0.440 -2.949 -4.006 -1.267 0.092 RESID 71 (F): -0.799 0.018 -1.474 -3.316 -4.665 -0.020 RESID 72 (I): 1.439 0.187 ----- -3.592 -5.295 0.519 RESID 73 (Q): 2.378 0.869 ----- -4.695 -1.282 0.371 RESID 74 (L): 0.881 0.099 ----- -3.428 -0.125 -0.099 RESID 75 (S): ----- -0.918 ----- -1.175 -3.848 ----- RESID 76 (T): 0.296 -0.123 -2.166 -1.445 -2.579 0.040 RESID 77 (I): -1.134 0.057 -1.931 -3.163 -2.109 -0.136 RESID 78 (E): 0.901 0.005 -2.164 -3.155 -1.409 -0.338 RESID 79 (A): 3.824 -0.324 -2.046 -0.492 -3.123 1.362 RESID 80 (A): -2.929 -0.219 -0.682 -1.174 -4.809 0.240 RESID 81 (Q): -2.088 -0.095 ----- -2.519 -3.148 -0.540 RESID 82 (L): -2.250 0.145 -3.558 -2.803 -3.404 -0.061 RESID 83 (L): 0.168 -0.291 -3.016 -2.056 -2.792 0.116 RESID 84 (Q): -2.072 -0.193 -1.251 -1.992 -3.049 -0.312 RESID 85 (I): -0.139 -0.163 ----- -2.234 -2.347 -0.075 RESID 86 (L): -3.096 -0.305 -1.599 -2.633 -1.794 0.117 RESID 87 (Q): -1.209 -0.097 -2.714 -2.257 -2.610 0.428 RESID 88 (A): -0.934 -0.041 -2.195 -3.308 -3.289 -0.535 RESID 89 (L): 2.558 -0.932 0.339 -0.849 -4.168 -0.896 RESID 90 (H): 4.465 -0.614 ----- -1.782 -1.750 0.043 RESID 91 (P): ----- -0.496 ----- -1.208 -2.178 ----- RESID 92 (P): ----- 0.485 ----- -4.279 -2.315 ----- RESID 93 (L): -0.026 -0.401 ----- -1.585 -2.623 0.625 RESID 94 (T): ----- 0.530 ----- -4.300 0.161 ----- RESID 95 (I): -3.364 0.224 ----- -4.110 -1.257 -0.120 RESID 96 (D): 5.169 0.031 ----- -2.522 -2.243 0.835 RESID 97 (G): -1.387 ----- -2.601 -2.659 ----- 0.527 RESID 98 (K): -0.375 -0.062 -2.853 -4.388 -2.803 -0.542 RESID 99 (T): 3.965 -0.203 -2.321 0.527 -4.071 0.292 RESID 100 (I): 3.983 0.127 -3.489 -5.186 -3.007 -0.022 RESID 101 (N): -1.123 0.030 -4.129 -1.765 -1.697 -0.765 RESID 102 (V): 5.990 0.479 0.050 -2.888 -3.105 0.216 RESID 103 (E): -1.309 -0.164 ----- -4.290 -2.549 0.343 RESID 104 (F): 4.326 0.131 -0.144 -0.789 -3.079 0.330 RESID 105 (A): 4.980 -0.062 -3.342 -3.018 -2.437 0.042 RESID 106 (K): 1.807 -0.302 -1.497 -2.701 -2.757 0.905 RESID 107 (G): 4.919 ----- -1.325 -2.317 ----- 0.615 RESID 108 (S): -0.956 -0.268 -1.083 -2.660 ----- 0.146 RESID 109 (K): -1.598 -0.261 -0.883 -2.950 -2.922 -0.181 RESID 110 (R): 12.281 0.286 -2.180 -4.932 1.606 ----- RESID 111 (D): -1.406 -0.366 -0.894 -1.470 -2.451 0.075 RESID 112 (M): ----- -0.808 ----- -1.548 -4.989 ----- RESID 113 (A): -0.061 -0.960 -0.320 -1.744 -5.348 -0.742 RESID 114 (S): -1.506 -0.581 ----- -2.044 -3.260 -0.620 RESID 119 (R): 2.553 -0.231 -0.792 -2.628 -1.802 -0.011 RESID 120 (I): 0.545 -0.530 -1.472 -0.872 -3.921 -0.026 RESID 121 (S): 1.975 -0.270 -3.642 -2.569 -1.700 -0.071 RESID 123 (A): -1.838 -0.290 ----- 5.565 ----- -0.261 RESID 124 (S): 9.780 -0.401 ----- -2.349 -3.620 0.544 RESID 125 (V): -0.346 -0.338 -0.878 -2.850 -3.656 -0.108 RESID 126 (A): -2.881 -0.555 -0.964 -2.058 -3.144 -0.083 RESID 127 (S): -1.309 -0.235 -2.278 -2.333 -5.220 -0.429 RESID 128 (T): -1.860 ----- -1.226 -2.892 ----- 0.408 RESID 129 (A): -0.951 -0.523 -1.364 -2.415 -3.063 -0.117 RESID 130 (I): -0.758 -0.946 -1.426 -2.068 -4.249 -0.711 DATA CS_STAT_INFO N RMS: 3.019 ppm Count: 110 Average Difference: -0.231 +/- 3.024 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 109 Average Difference: 0.161 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 2.313 ppm Count: 78 Average Difference: 2.032 +/- 1.112 ppm DATA CS_STAT_INFO CA RMS: 2.733 ppm Count: 117 Average Difference: 2.368 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 3.303 ppm Count: 107 Average Difference: 2.795 +/- 1.767 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 109 Average Difference: -0.074 +/- 0.483 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.117 110.117 110.381 -0.264 RESID 4 (G): C 171.413 171.413 172.867 -1.454 RESID 4 (G): CA 42.667 42.667 44.624 -1.957 RESID 4 (G): H 8.391 8.391 8.484 -0.093 RESID 5 (V): N 119.501 119.501 121.438 -1.937 RESID 5 (V): HA 4.018 4.018 4.525 -0.507 RESID 5 (V): C 173.738 173.738 175.211 -1.473 RESID 5 (V): CA 59.923 59.923 61.637 -1.714 RESID 5 (V): CB 30.111 30.111 33.022 -2.911 RESID 5 (V): H 7.951 7.951 8.245 -0.294 RESID 6 (L): N 125.484 125.484 127.243 -1.759 RESID 6 (L): HA 4.280 4.280 4.579 -0.299 RESID 6 (L): C 174.708 174.708 175.541 -0.833 RESID 6 (L): CA 52.535 52.535 54.401 -1.866 RESID 6 (L): CB 39.586 39.586 42.779 -3.193 RESID 6 (L): H 8.248 8.248 8.468 -0.220 RESID 7 (A): N 124.939 124.939 122.761 2.178 RESID 7 (A): HA 4.234 4.234 4.979 -0.745 RESID 7 (A): C 174.865 174.865 176.884 -2.019 RESID 7 (A): CA 50.136 50.136 51.709 -1.573 RESID 7 (A): CB 16.500 16.500 20.751 -4.251 RESID 7 (A): H 8.241 8.241 7.704 0.537 RESID 8 (S): N 117.901 117.901 115.611 2.290 RESID 8 (S): HA 4.377 4.377 4.419 -0.042 RESID 8 (S): C 172.221 172.221 173.565 -1.344 RESID 8 (S): CA 56.008 56.008 58.772 -2.764 RESID 8 (S): CB 61.008 61.008 63.670 -2.662 RESID 8 (S): H 8.347 8.347 8.590 -0.243 RESID 9 (Q): N 122.019 122.019 121.942 0.077 RESID 9 (Q): HA 4.302 4.302 4.422 -0.120 RESID 9 (Q): C 173.160 173.160 174.947 -1.787 RESID 9 (Q): CA 53.470 53.470 55.647 -2.177 RESID 9 (Q): CB 26.663 26.663 28.474 -1.811 RESID 9 (Q): H 8.240 8.240 8.118 0.122 RESID 10 (A): N 124.490 124.490 127.398 -2.908 RESID 10 (A): HA 4.238 4.238 4.806 -0.568 RESID 10 (A): C 175.142 175.142 176.086 -0.944 RESID 10 (A): CA 50.121 50.121 51.876 -1.755 RESID 10 (A): CB 16.322 16.322 20.547 -4.225 RESID 10 (A): H 8.132 8.132 8.466 -0.334 RESID 11 (L): N 120.785 120.785 121.821 -1.036 RESID 11 (L): HA 4.278 4.278 4.702 -0.424 RESID 11 (L): C 174.929 174.929 175.981 -1.052 RESID 11 (L): CA 52.612 52.612 54.823 -2.211 RESID 11 (L): CB 39.647 39.647 44.190 -4.543 RESID 11 (L): H 8.088 8.088 8.432 -0.344 RESID 12 (S): N 116.121 116.121 118.789 -2.668 RESID 12 (S): C 171.977 171.977 172.738 -0.761 RESID 12 (S): CA 55.621 55.621 57.938 -2.317 RESID 12 (S): CB 56.041 56.041 63.959 -7.918 RESID 12 (S): H 8.170 8.170 8.496 -0.326 RESID 13 (Q): N 122.139 122.139 122.304 -0.165 RESID 13 (Q): HA 4.312 4.312 4.529 -0.217 RESID 13 (Q): CA 54.059 54.059 56.203 -2.144 RESID 13 (Q): H 8.368 8.368 8.276 0.092 RESID 14 (G): N 109.259 109.259 109.976 -0.717 RESID 14 (G): CA 42.970 42.970 45.081 -2.111 RESID 14 (G): H 8.378 8.378 8.615 -0.237 RESID 15 (S): N 115.486 115.486 113.505 1.981 RESID 15 (S): HA 4.378 4.378 4.819 -0.441 RESID 15 (S): CA 55.853 55.853 57.698 -1.845 RESID 15 (S): CB 59.406 59.406 66.557 -7.151 RESID 15 (S): H 8.085 8.085 8.468 -0.383 RESID 16 (E): N 120.501 120.501 121.387 -0.886 RESID 16 (E): HA 4.664 4.664 4.724 -0.060 RESID 16 (E): CA 50.628 50.628 54.614 -3.986 RESID 16 (E): CB 36.442 36.442 29.645 6.797 RESID 16 (E): H 8.376 8.376 8.573 -0.197 RESID 17 (P): CA 65.700 65.700 62.495 3.205 RESID 22 (A): N 124.130 124.130 125.057 -0.927 RESID 22 (A): HA 4.178 4.178 4.544 -0.366 RESID 22 (A): CA 49.746 49.746 51.745 -1.999 RESID 22 (A): CB 16.789 16.789 21.771 -4.982 RESID 22 (A): H 8.096 8.096 8.367 -0.271 RESID 23 (N): N 117.516 117.516 117.405 0.111 RESID 23 (N): HA 4.672 4.672 4.983 -0.311 RESID 23 (N): C 171.179 171.179 172.874 -1.695 RESID 23 (N): CA 50.084 50.084 52.191 -2.107 RESID 23 (N): CB 36.737 36.737 40.133 -3.396 RESID 23 (N): H 8.037 8.037 8.471 -0.434 RESID 24 (D): N 118.387 118.387 118.677 -0.290 RESID 24 (D): HA 4.676 4.676 4.980 -0.304 RESID 24 (D): CA 50.660 50.660 53.871 -3.212 RESID 24 (D): CB 40.670 40.670 43.867 -3.197 RESID 24 (D): H 8.198 8.198 8.520 -0.322 RESID 25 (T): N 114.224 114.224 114.195 0.029 RESID 25 (T): HA 5.275 5.275 4.819 0.456 RESID 25 (T): CA 59.162 59.162 62.151 -2.989 RESID 25 (T): CB 68.849 68.849 72.727 -3.878 RESID 25 (T): H 8.090 8.090 8.154 -0.064 RESID 26 (I): N 126.637 126.637 122.218 4.419 RESID 26 (I): HA 4.650 4.650 4.534 0.116 RESID 26 (I): C 171.500 171.500 174.068 -2.568 RESID 26 (I): CA 56.930 56.930 60.613 -3.683 RESID 26 (I): CB 38.159 38.159 41.751 -3.592 RESID 26 (I): H 9.314 9.314 8.745 0.569 RESID 27 (I): N 126.764 126.764 124.181 2.583 RESID 27 (I): HA 4.955 4.955 4.793 0.162 RESID 27 (I): C 171.462 171.462 173.721 -2.259 RESID 27 (I): CA 56.909 56.909 59.276 -2.367 RESID 27 (I): CB 38.397 38.397 42.228 -3.831 RESID 27 (I): H 9.280 9.280 8.239 1.041 RESID 28 (L): N 125.666 125.666 128.241 -2.575 RESID 28 (L): HA 4.858 4.858 4.632 0.226 RESID 28 (L): C 172.714 172.714 176.563 -3.849 RESID 28 (L): CA 50.153 50.153 53.409 -3.256 RESID 28 (L): CB 39.943 39.943 41.721 -1.778 RESID 28 (L): H 8.791 8.791 8.764 0.027 RESID 29 (R): N 119.656 119.656 120.582 -0.926 RESID 29 (R): HA 5.023 5.023 4.748 0.275 RESID 29 (R): C 172.927 172.927 175.752 -2.825 RESID 29 (R): CA 51.933 51.933 54.498 -2.565 RESID 29 (R): CB 31.298 31.298 33.419 -2.121 RESID 29 (R): H 8.742 8.742 7.844 0.898 RESID 30 (N): N 115.104 115.104 117.294 -2.190 RESID 30 (N): HA 4.319 4.319 4.431 -0.112 RESID 30 (N): C 172.025 172.025 173.710 -1.685 RESID 30 (N): CA 51.550 51.550 54.144 -2.594 RESID 30 (N): CB 35.656 35.656 37.531 -1.875 RESID 30 (N): H 8.292 8.292 8.815 -0.523 RESID 31 (L): N 113.394 113.394 118.194 -4.800 RESID 31 (L): HA 3.915 3.915 4.572 -0.657 RESID 31 (L): C 175.815 175.815 175.787 0.028 RESID 31 (L): CA 52.148 52.148 53.569 -1.421 RESID 31 (L): CB 39.876 39.876 45.096 -5.220 RESID 31 (L): H 7.602 7.602 7.582 0.020 RESID 32 (N): N 123.357 123.357 116.747 6.610 RESID 32 (N): HA 4.476 4.476 5.115 -0.639 RESID 32 (N): CA 48.784 48.784 50.996 -2.212 RESID 32 (N): CB 36.284 36.284 40.501 -4.217 RESID 32 (N): H 9.816 9.816 8.369 1.447 RESID 33 (P): HA 4.339 4.339 4.637 -0.298 RESID 33 (P): CA 61.514 61.514 65.252 -3.739 RESID 33 (P): CB 30.320 30.320 32.224 -1.904 RESID 34 (H): N 111.187 111.187 114.066 -2.879 RESID 34 (H): HA 4.402 4.402 4.552 -0.150 RESID 34 (H): CA 53.125 53.125 56.443 -3.318 RESID 34 (H): CB 25.760 25.760 29.360 -3.600 RESID 34 (H): H 8.856 8.856 8.479 0.377 RESID 35 (S): N 118.219 118.219 114.797 3.422 RESID 35 (S): HA 4.718 4.718 4.443 0.275 RESID 35 (S): CB 60.222 60.222 64.290 -4.069 RESID 35 (S): H 8.262 8.262 7.746 0.516 RESID 36 (T): N 114.157 114.157 111.177 2.980 RESID 36 (T): HA 4.545 4.545 4.667 -0.122 RESID 36 (T): CA 56.508 56.508 60.756 -4.248 RESID 36 (T): CB 70.051 70.051 71.848 -1.797 RESID 36 (T): H 8.451 8.451 8.405 0.046 RESID 37 (M): N 119.815 119.815 124.103 -4.288 RESID 37 (M): HA 3.943 3.943 3.992 -0.049 RESID 37 (M): CA 56.204 56.204 59.511 -3.307 RESID 37 (M): CB 28.959 28.959 32.743 -3.784 RESID 37 (M): H 8.928 8.928 8.829 0.099 RESID 38 (D): N 115.357 115.357 118.253 -2.896 RESID 38 (D): HA 4.301 4.301 4.415 -0.114 RESID 38 (D): CA 54.750 54.750 57.811 -3.061 RESID 38 (D): CB 37.934 37.934 40.451 -2.517 RESID 38 (D): H 8.096 8.096 8.858 -0.762 RESID 39 (S): N 118.933 118.933 116.992 1.941 RESID 39 (S): HA 4.253 4.253 4.170 0.083 RESID 39 (S): C 174.818 174.818 175.952 -1.134 RESID 39 (S): CA 58.767 58.767 61.412 -2.645 RESID 39 (S): CB 61.631 61.631 62.991 -1.360 RESID 39 (S): H 8.088 8.088 7.730 0.358 RESID 40 (I): N 124.376 124.376 118.853 5.523 RESID 40 (I): HA 3.538 3.538 4.138 -0.600 RESID 40 (I): C 174.358 174.358 176.280 -1.922 RESID 40 (I): CA 62.936 62.936 62.457 0.479 RESID 40 (I): CB 35.725 35.725 38.328 -2.603 RESID 40 (I): H 8.009 8.009 7.924 0.085 RESID 41 (L): N 117.914 117.914 119.044 -1.130 RESID 41 (L): HA 3.818 3.818 4.532 -0.714 RESID 41 (L): C 178.292 178.292 177.694 0.598 RESID 41 (L): CA 55.496 55.496 55.128 0.368 RESID 41 (L): CB 38.574 38.574 42.674 -4.100 RESID 41 (L): H 8.574 8.574 7.611 0.963 RESID 42 (G): N 105.053 105.053 106.560 -1.507 RESID 42 (G): C 173.318 173.318 173.839 -0.521 RESID 42 (G): CA 44.283 44.283 44.949 -0.666 RESID 42 (G): H 8.207 8.207 7.709 0.498 RESID 43 (A): N 122.411 122.411 122.256 0.155 RESID 43 (A): HA 4.245 4.245 4.627 -0.382 RESID 43 (A): C 176.200 176.200 177.036 -0.836 RESID 43 (A): CA 51.148 51.148 52.689 -1.541 RESID 43 (A): CB 17.381 17.381 19.743 -2.362 RESID 43 (A): H 7.571 7.571 7.806 -0.235 RESID 44 (L): N 113.121 113.121 118.157 -5.036 RESID 44 (L): HA 4.514 4.514 4.852 -0.338 RESID 44 (L): C 174.187 174.187 178.281 -4.094 RESID 44 (L): CA 52.247 52.247 54.430 -2.183 RESID 44 (L): CB 40.210 40.210 41.455 -1.245 RESID 44 (L): H 7.533 7.533 8.110 -0.577 RESID 45 (A): N 123.574 123.574 124.841 -1.267 RESID 45 (A): HA 4.313 4.313 4.128 0.185 RESID 45 (A): CA 53.187 53.187 56.161 -2.974 RESID 45 (A): CB 14.134 14.134 16.326 -2.192 RESID 45 (A): H 7.398 7.398 8.449 -1.051 RESID 46 (P): HA 4.043 4.043 4.213 -0.170 RESID 46 (P): CA 61.784 61.784 64.177 -2.393 RESID 46 (P): CB 27.999 27.999 31.175 -3.176 RESID 47 (Y): N 114.404 114.404 117.553 -3.149 RESID 47 (Y): HA 4.527 4.527 4.764 -0.237 RESID 47 (Y): CA 54.406 54.406 55.650 -1.244 RESID 47 (Y): CB 37.537 37.537 38.168 -0.631 RESID 47 (Y): H 7.897 7.897 7.540 0.357 RESID 48 (A): N 119.845 119.845 120.391 -0.546 RESID 48 (A): HA 4.360 4.360 4.680 -0.320 RESID 48 (A): C 171.938 171.938 175.623 -3.685 RESID 48 (A): CA 49.129 49.129 51.468 -2.339 RESID 48 (A): CB 19.614 19.614 22.092 -2.478 RESID 48 (A): H 8.083 8.083 7.339 0.744 RESID 49 (V): N 122.528 122.528 121.100 1.428 RESID 49 (V): HA 3.904 3.904 4.412 -0.508 RESID 49 (V): C 172.490 172.490 174.510 -2.020 RESID 49 (V): CA 60.373 60.373 62.224 -1.851 RESID 49 (V): CB 28.257 28.257 31.208 -2.951 RESID 49 (V): H 8.414 8.414 8.457 -0.043 RESID 50 (L): N 127.924 127.924 123.482 4.442 RESID 50 (L): HA 4.650 4.650 4.827 -0.177 RESID 50 (L): C 172.488 172.488 175.251 -2.763 RESID 50 (L): CA 50.523 50.523 54.038 -3.515 RESID 50 (L): CB 42.647 42.647 43.358 -0.711 RESID 50 (L): H 7.904 7.904 7.890 0.014 RESID 51 (S): N 114.999 114.999 113.431 1.568 RESID 51 (S): HA 4.783 4.783 4.672 0.111 RESID 51 (S): C 172.827 172.827 174.161 -1.334 RESID 51 (S): CA 53.708 53.708 57.862 -4.154 RESID 51 (S): CB 63.424 63.424 64.040 -0.616 RESID 51 (S): H 8.623 8.623 8.000 0.623 RESID 52 (S): N 118.355 118.355 116.490 1.865 RESID 52 (S): HA 4.301 4.301 4.566 -0.265 RESID 52 (S): C 173.242 173.242 175.140 -1.898 RESID 52 (S): CA 58.709 58.709 59.898 -1.189 RESID 52 (S): CB 59.826 59.826 63.024 -3.198 RESID 52 (S): H 9.117 9.117 8.549 0.568 RESID 53 (S): N 114.926 114.926 117.292 -2.366 RESID 53 (S): HA 4.292 4.292 4.390 -0.098 RESID 53 (S): CA 57.882 57.882 59.873 -1.991 RESID 53 (S): CB 60.220 60.220 63.423 -3.203 RESID 53 (S): H 8.014 8.014 7.855 0.159 RESID 54 (N): N 116.432 116.432 119.039 -2.607 RESID 54 (N): HA 4.914 4.914 4.580 0.334 RESID 54 (N): C 170.744 170.744 175.584 -4.840 RESID 54 (N): CA 52.054 52.054 55.355 -3.301 RESID 54 (N): CB 38.952 38.952 38.832 0.120 RESID 54 (N): H 7.996 7.996 7.923 0.073 RESID 55 (V): N 118.877 118.877 119.136 -0.259 RESID 55 (V): HA 4.891 4.891 4.171 0.720 RESID 55 (V): C 171.238 171.238 175.694 -4.456 RESID 55 (V): CA 58.709 58.709 63.648 -4.939 RESID 55 (V): CB 31.652 31.652 31.256 0.396 RESID 55 (V): H 7.421 7.421 7.792 -0.371 RESID 56 (R): N 125.757 125.757 125.444 0.313 RESID 56 (R): HA 4.708 4.708 4.666 0.042 RESID 56 (R): C 172.321 172.321 174.364 -2.043 RESID 56 (R): CA 51.878 51.878 54.765 -2.887 RESID 56 (R): CB 30.211 30.211 33.638 -3.427 RESID 56 (R): H 9.011 9.011 8.817 0.194 RESID 57 (V): N 125.646 125.646 127.201 -1.555 RESID 57 (V): HA 3.878 3.878 4.244 -0.366 RESID 57 (V): C 172.129 172.129 173.884 -1.755 RESID 57 (V): CA 59.043 59.043 60.186 -1.143 RESID 57 (V): CB 30.019 30.019 33.238 -3.219 RESID 57 (V): H 8.794 8.794 8.571 0.223 RESID 58 (I): N 127.547 127.547 128.449 -0.902 RESID 58 (I): HA 4.049 4.049 4.070 -0.021 RESID 58 (I): C 172.672 172.672 175.792 -3.120 RESID 58 (I): CA 57.246 57.246 60.368 -3.122 RESID 58 (I): CB 32.839 32.839 36.373 -3.534 RESID 58 (I): H 7.259 7.259 8.050 -0.791 RESID 59 (K): N 127.231 127.231 126.456 0.775 RESID 59 (K): HA 4.532 4.532 4.411 0.121 RESID 59 (K): C 173.119 173.119 175.954 -2.835 RESID 59 (K): CA 52.444 52.444 55.670 -3.226 RESID 59 (K): CB 32.374 32.374 33.569 -1.195 RESID 59 (K): H 8.571 8.571 8.396 0.175 RESID 60 (D): N 123.232 123.232 120.427 2.805 RESID 60 (D): HA 4.496 4.496 4.683 -0.187 RESID 60 (D): C 174.118 174.118 176.730 -2.612 RESID 60 (D): CA 50.786 50.786 53.750 -2.964 RESID 60 (D): CB 40.058 40.058 42.795 -2.737 RESID 60 (D): H 8.527 8.527 8.392 0.135 RESID 61 (K): N 125.977 125.977 121.970 4.007 RESID 61 (K): HA 3.918 3.918 4.213 -0.295 RESID 61 (K): C 174.696 174.696 177.833 -3.137 RESID 61 (K): CA 56.017 56.017 58.011 -1.994 RESID 61 (K): CB 29.813 29.813 32.766 -2.953 RESID 61 (K): H 8.770 8.770 8.465 0.305 RESID 62 (Q): N 116.732 116.732 118.764 -2.032 RESID 62 (Q): HA 4.252 4.252 4.124 0.128 RESID 62 (Q): C 174.793 174.793 175.953 -1.160 RESID 62 (Q): CA 55.001 55.001 57.395 -2.394 RESID 62 (Q): CB 26.516 26.516 29.196 -2.680 RESID 62 (Q): H 8.538 8.538 8.340 0.198 RESID 63 (T): N 108.519 108.519 108.147 0.372 RESID 63 (T): HA 4.265 4.265 4.441 -0.176 RESID 63 (T): CA 59.302 59.302 60.072 -0.770 RESID 63 (T): CB 67.891 67.891 70.921 -3.030 RESID 63 (T): H 7.882 7.882 7.410 0.472 RESID 64 (Q): N 113.890 113.890 119.052 -5.162 RESID 64 (Q): HA 3.829 3.829 4.639 -0.810 RESID 64 (Q): C 172.129 172.129 174.941 -2.812 RESID 64 (Q): CA 54.560 54.560 54.744 -0.184 RESID 64 (Q): CB 23.812 23.812 28.407 -4.595 RESID 64 (Q): H 8.188 8.188 8.409 -0.221 RESID 65 (L): N 119.516 119.516 119.709 -0.193 RESID 65 (L): HA 4.463 4.463 4.712 -0.249 RESID 65 (L): C 174.174 174.174 175.091 -0.917 RESID 65 (L): CA 51.024 51.024 53.117 -2.093 RESID 65 (L): CB 39.608 39.608 45.711 -6.103 RESID 65 (L): H 7.682 7.682 7.355 0.327 RESID 66 (N): N 117.776 117.776 118.458 -0.682 RESID 66 (N): HA 4.958 4.958 4.871 0.087 RESID 66 (N): C 171.913 171.913 176.329 -4.416 RESID 66 (N): CA 50.440 50.440 53.139 -2.699 RESID 66 (N): CB 36.771 36.771 39.239 -2.468 RESID 66 (N): H 8.771 8.771 8.404 0.367 RESID 67 (R): N 117.508 117.508 123.376 -5.868 RESID 67 (R): HA 4.193 4.193 4.320 -0.127 RESID 67 (R): CA 53.615 53.615 57.360 -3.745 RESID 67 (R): CB 28.137 28.137 30.381 -2.244 RESID 67 (R): H 8.313 8.313 8.373 -0.060 RESID 68 (G): N 107.904 107.904 106.593 1.311 RESID 68 (G): CA 42.842 42.842 45.028 -2.186 RESID 68 (G): H 9.437 9.437 8.627 0.810 RESID 69 (F): N 113.804 113.804 115.477 -1.673 RESID 69 (F): HA 5.754 5.754 5.537 0.217 RESID 69 (F): C 170.151 170.151 172.608 -2.457 RESID 69 (F): CA 51.625 51.625 54.428 -2.803 RESID 69 (F): CB 39.587 39.587 41.284 -1.697 RESID 69 (F): H 6.750 6.750 7.553 -0.803 RESID 70 (A): N 118.965 118.965 119.241 -0.276 RESID 70 (A): HA 4.807 4.807 4.165 0.642 RESID 70 (A): C 171.693 171.693 174.414 -2.721 RESID 70 (A): CA 47.155 47.155 51.221 -4.066 RESID 70 (A): CB 21.153 21.153 21.857 -0.704 RESID 70 (A): H 8.526 8.526 7.731 0.795 RESID 71 (F): N 117.469 117.469 117.659 -0.190 RESID 71 (F): HA 5.537 5.537 5.558 -0.021 RESID 71 (F): C 172.630 172.630 174.713 -2.083 RESID 71 (F): CA 52.609 52.609 55.938 -3.329 RESID 71 (F): CB 39.675 39.675 44.218 -4.543 RESID 71 (F): H 8.824 8.824 8.917 -0.093 RESID 72 (I): N 122.867 122.867 120.001 2.866 RESID 72 (I): HA 5.022 5.022 4.735 0.287 RESID 72 (I): CA 56.881 56.881 60.554 -3.673 RESID 72 (I): CB 37.031 37.031 41.293 -4.262 RESID 72 (I): H 9.555 9.555 8.917 0.638 RESID 73 (Q): N 128.422 128.422 127.337 1.085 RESID 73 (Q): HA 5.170 5.170 4.360 0.810 RESID 73 (Q): CA 52.252 52.252 56.552 -4.300 RESID 73 (Q): CB 28.291 28.291 29.989 -1.698 RESID 73 (Q): H 8.964 8.964 8.316 0.648 RESID 74 (L): N 126.707 126.707 118.624 8.083 RESID 74 (L): HA 4.789 4.789 4.564 0.225 RESID 74 (L): CA 50.617 50.617 54.164 -3.547 RESID 74 (L): CB 44.885 44.885 43.332 1.553 RESID 74 (L): H 8.420 8.420 8.224 0.196 RESID 75 (S): HA 4.284 4.284 5.263 -0.979 RESID 75 (S): CA 55.390 55.390 56.185 -0.795 RESID 75 (S): CB 61.275 61.275 65.806 -4.532 RESID 76 (T): N 116.193 116.193 119.542 -3.349 RESID 76 (T): HA 3.994 3.994 3.906 0.088 RESID 76 (T): C 174.630 174.630 176.057 -1.427 RESID 76 (T): CA 64.225 64.225 65.737 -1.512 RESID 76 (T): CB 66.003 66.003 68.552 -2.549 RESID 76 (T): H 8.614 8.614 8.594 0.020 RESID 77 (I): N 120.400 120.400 121.147 -0.747 RESID 77 (I): HA 3.911 3.911 3.684 0.227 RESID 77 (I): C 175.577 175.577 177.810 -2.233 RESID 77 (I): CA 61.264 61.264 65.177 -3.913 RESID 77 (I): CB 35.379 35.379 37.571 -2.192 RESID 77 (I): H 8.044 8.044 7.770 0.274 RESID 78 (E): N 120.562 120.562 118.857 1.705 RESID 78 (E): HA 4.062 4.062 3.983 0.079 RESID 78 (E): C 176.596 176.596 179.280 -2.684 RESID 78 (E): CA 56.355 56.355 59.079 -2.724 RESID 78 (E): CB 27.668 27.668 28.979 -1.311 RESID 78 (E): H 7.548 7.548 7.928 -0.380 RESID 79 (A): N 122.789 122.789 119.418 3.371 RESID 79 (A): HA 3.923 3.923 4.254 -0.331 RESID 79 (A): C 175.736 175.736 177.799 -2.063 RESID 79 (A): CA 52.649 52.649 54.114 -1.465 RESID 79 (A): CB 15.305 15.305 18.439 -3.134 RESID 79 (A): H 9.279 9.279 8.244 1.035 RESID 80 (A): N 118.643 118.643 118.633 0.010 RESID 80 (A): HA 4.001 4.001 4.423 -0.422 RESID 80 (A): C 177.943 177.943 178.854 -0.911 RESID 80 (A): CA 52.521 52.521 52.897 -0.376 RESID 80 (A): CB 15.281 15.281 20.084 -4.803 RESID 80 (A): H 7.688 7.688 7.276 0.412 RESID 81 (Q): N 116.877 116.877 118.687 -1.810 RESID 81 (Q): HA 4.015 4.015 4.277 -0.262 RESID 81 (Q): CA 55.760 55.760 58.029 -2.269 RESID 81 (Q): CB 25.786 25.786 29.226 -3.440 RESID 81 (Q): H 7.593 7.593 8.127 -0.534 RESID 82 (L): N 119.946 119.946 122.667 -2.721 RESID 82 (L): HA 4.121 4.121 4.036 0.085 RESID 82 (L): C 175.358 175.358 179.060 -3.702 RESID 82 (L): CA 54.781 54.781 58.061 -3.280 RESID 82 (L): CB 38.240 38.240 40.993 -2.753 RESID 82 (L): H 8.258 8.258 7.936 0.322 RESID 83 (L): N 119.288 119.288 118.633 0.655 RESID 83 (L): HA 3.585 3.585 3.958 -0.373 RESID 83 (L): C 175.365 175.365 179.014 -3.649 RESID 83 (L): CA 56.142 56.142 58.401 -2.259 RESID 83 (L): CB 38.875 38.875 42.084 -3.209 RESID 83 (L): H 8.407 8.407 8.459 -0.052 RESID 84 (Q): N 115.391 115.391 117.580 -2.189 RESID 84 (Q): HA 3.878 3.878 4.134 -0.256 RESID 84 (Q): C 176.472 176.472 177.453 -0.981 RESID 84 (Q): CA 56.142 56.142 58.313 -2.171 RESID 84 (Q): CB 25.733 25.733 28.777 -3.044 RESID 84 (Q): H 7.347 7.347 7.605 -0.258 RESID 85 (I): N 119.593 119.593 119.559 0.034 RESID 85 (I): HA 3.607 3.607 3.884 -0.277 RESID 85 (I): CA 61.779 61.779 63.960 -2.181 RESID 85 (I): CB 35.948 35.948 38.686 -2.738 RESID 85 (I): H 7.650 7.650 7.991 -0.341 RESID 86 (L): N 116.537 116.537 119.317 -2.780 RESID 86 (L): HA 3.757 3.757 4.076 -0.319 RESID 86 (L): C 177.610 177.610 179.117 -1.507 RESID 86 (L): CA 54.521 54.521 57.605 -3.084 RESID 86 (L): CB 39.226 39.226 41.262 -2.036 RESID 86 (L): H 8.410 8.410 8.118 0.292 RESID 87 (Q): N 115.959 115.959 117.739 -1.780 RESID 87 (Q): HA 4.009 4.009 4.152 -0.143 RESID 87 (Q): C 174.156 174.156 176.488 -2.332 RESID 87 (Q): CA 55.735 55.735 57.574 -1.839 RESID 87 (Q): CB 25.516 25.516 27.882 -2.366 RESID 87 (Q): H 8.406 8.406 7.847 0.559 RESID 88 (A): N 120.044 120.044 120.243 -0.199 RESID 88 (A): HA 4.338 4.338 4.554 -0.216 RESID 88 (A): C 174.373 174.373 176.565 -2.192 RESID 88 (A): CA 48.933 48.933 52.460 -3.527 RESID 88 (A): CB 16.681 16.681 20.694 -4.013 RESID 88 (A): H 7.110 7.110 7.906 -0.796 RESID 89 (L): N 119.696 119.696 117.056 2.640 RESID 89 (L): HA 3.929 3.929 4.995 -1.066 RESID 89 (L): C 175.387 175.387 174.467 0.920 RESID 89 (L): CA 53.364 53.364 54.940 -1.576 RESID 89 (L): CB 39.775 39.775 44.335 -4.560 RESID 89 (L): H 6.693 6.693 7.476 -0.783 RESID 90 (H): N 120.136 120.136 114.580 5.556 RESID 90 (H): HA 4.419 4.419 4.957 -0.538 RESID 90 (H): CA 50.226 50.226 53.705 -3.479 RESID 90 (H): CB 27.853 27.853 30.011 -2.158 RESID 90 (H): H 8.299 8.299 7.984 0.315 RESID 91 (P): HA 4.367 4.367 4.693 -0.326 RESID 91 (P): CA 60.550 60.550 61.579 -1.029 RESID 91 (P): CB 29.416 29.416 31.554 -2.138 RESID 92 (P): HA 4.815 4.815 4.494 0.321 RESID 92 (P): CA 59.812 59.812 62.925 -3.113 RESID 92 (P): CB 30.119 30.119 31.953 -1.834 RESID 93 (L): N 121.469 121.469 121.673 -0.204 RESID 93 (L): HA 3.954 3.954 4.232 -0.278 RESID 93 (L): CA 53.500 53.500 56.101 -2.601 RESID 93 (L): CB 39.889 39.889 41.853 -1.964 RESID 93 (L): H 8.404 8.404 7.700 0.704 RESID 94 (T): HA 5.276 5.276 4.668 0.608 RESID 94 (T): CA 57.077 57.077 61.436 -4.359 RESID 94 (T): CB 69.076 69.076 71.084 -2.008 RESID 95 (I): N 121.239 121.239 125.862 -4.623 RESID 95 (I): HA 4.184 4.184 4.395 -0.211 RESID 95 (I): CA 58.054 58.054 59.933 -1.879 RESID 95 (I): CB 37.534 37.534 39.956 -2.421 RESID 95 (I): H 8.317 8.317 8.769 -0.452 RESID 96 (D): N 130.909 130.909 128.154 2.755 RESID 96 (D): HA 4.292 4.292 4.343 -0.051 RESID 96 (D): CA 53.001 53.001 55.261 -2.260 RESID 96 (D): CB 37.114 37.114 40.353 -3.239 RESID 96 (D): H 9.837 9.837 8.972 0.865 RESID 97 (G): N 102.578 102.578 102.901 -0.323 RESID 97 (G): C 170.992 170.992 173.827 -2.835 RESID 97 (G): CA 42.754 42.754 45.067 -2.313 RESID 97 (G): H 8.638 8.638 8.088 0.550 RESID 98 (K): N 120.330 120.330 121.082 -0.752 RESID 98 (K): HA 4.629 4.629 4.630 -0.001 RESID 98 (K): C 172.675 172.675 174.890 -2.215 RESID 98 (K): CA 50.304 50.304 54.639 -4.335 RESID 98 (K): CB 31.136 31.136 34.755 -3.619 RESID 98 (K): H 7.440 7.440 7.951 -0.511 RESID 99 (T): N 119.612 119.612 112.920 6.692 RESID 99 (T): HA 4.356 4.356 4.558 -0.202 RESID 99 (T): C 171.511 171.511 173.748 -2.237 RESID 99 (T): CA 60.382 60.382 60.580 -0.197 RESID 99 (T): CB 65.967 65.967 70.227 -4.260 RESID 99 (T): H 8.626 8.626 8.326 0.300 RESID 100 (I): N 129.389 129.389 125.129 4.260 RESID 100 (I): HA 4.358 4.358 3.998 0.360 RESID 100 (I): C 172.710 172.710 175.915 -3.205 RESID 100 (I): CA 55.202 55.202 59.620 -4.418 RESID 100 (I): CB 34.925 34.925 35.916 -0.991 RESID 100 (I): H 8.463 8.463 8.502 -0.039 RESID 101 (N): N 123.767 123.767 126.137 -2.370 RESID 101 (N): HA 4.904 4.904 4.781 0.123 RESID 101 (N): C 170.860 170.860 174.767 -3.907 RESID 101 (N): CA 49.884 49.884 53.934 -4.050 RESID 101 (N): CB 38.364 38.364 39.927 -1.563 RESID 101 (N): H 7.878 7.878 8.256 -0.378 RESID 102 (V): N 122.207 122.207 116.698 5.509 RESID 102 (V): HA 4.933 4.933 4.468 0.465 RESID 102 (V): C 175.222 175.222 175.095 0.127 RESID 102 (V): CA 57.981 57.981 60.990 -3.010 RESID 102 (V): CB 31.183 31.183 34.736 -3.553 RESID 102 (V): H 8.503 8.503 8.155 0.348 RESID 103 (E): N 124.079 124.079 123.701 0.378 RESID 103 (E): HA 4.557 4.557 4.403 0.154 RESID 103 (E): CA 51.772 51.772 55.849 -4.077 RESID 103 (E): CB 31.226 31.226 33.533 -2.307 RESID 103 (E): H 8.627 8.627 8.359 0.268 RESID 104 (F): N 121.287 121.287 117.918 3.369 RESID 104 (F): HA 5.047 5.047 5.088 -0.041 RESID 104 (F): C 173.023 173.023 174.053 -1.030 RESID 104 (F): CA 55.305 55.305 55.436 -0.131 RESID 104 (F): CB 38.342 38.342 41.533 -3.191 RESID 104 (F): H 8.778 8.778 8.045 0.733 RESID 105 (A): N 127.703 127.703 125.750 1.953 RESID 105 (A): HA 4.278 4.278 4.579 -0.301 RESID 105 (A): C 172.939 172.939 176.142 -3.203 RESID 105 (A): CA 48.936 48.936 51.341 -2.405 RESID 105 (A): CB 17.822 17.822 18.192 -0.370 RESID 105 (A): H 8.630 8.630 8.595 0.035 RESID 106 (K): N 121.259 121.259 125.646 -4.387 RESID 106 (K): HA 4.211 4.211 4.320 -0.109 RESID 106 (K): C 174.939 174.939 177.432 -2.493 RESID 106 (K): CA 52.995 52.995 56.239 -3.244 RESID 106 (K): CB 30.290 30.290 33.064 -2.774 RESID 106 (K): H 8.289 8.289 8.067 0.222 RESID 107 (G): N 111.965 111.965 115.040 -3.075 RESID 107 (G): C 171.215 171.215 173.599 -2.384 RESID 107 (G): CA 42.651 42.651 44.857 -2.206 RESID 107 (G): H 8.921 8.921 8.392 0.529 RESID 108 (S): N 114.479 114.479 114.035 0.444 RESID 108 (S): HA 4.294 4.294 4.602 -0.308 RESID 108 (S): C 172.040 172.040 173.597 -1.557 RESID 108 (S): CA 55.336 55.336 57.086 -1.750 RESID 108 (S): H 8.197 8.197 8.405 -0.208 RESID 109 (K): N 123.374 123.374 121.091 2.283 RESID 109 (K): HA 4.198 4.198 4.549 -0.351 RESID 109 (K): C 173.967 173.967 176.488 -2.521 RESID 109 (K): CA 53.730 53.730 55.914 -2.184 RESID 109 (K): CB 30.137 30.137 33.389 -3.252 RESID 109 (K): H 8.306 8.306 8.446 -0.140 RESID 110 (R): N 134.189 134.189 124.759 9.430 RESID 110 (R): HA 4.542 4.542 4.531 0.011 RESID 110 (R): C 173.119 173.119 174.560 -1.441 RESID 110 (R): CA 52.474 52.474 55.629 -3.155 RESID 110 (R): CB 32.296 32.296 32.249 0.047 RESID 111 (D): N 123.210 123.210 125.325 -2.115 RESID 111 (D): HA 4.519 4.519 4.536 -0.017 RESID 111 (D): C 174.187 174.187 175.900 -1.713 RESID 111 (D): CA 52.307 52.307 55.452 -3.145 RESID 111 (D): CB 40.206 40.206 41.375 -1.169 RESID 111 (D): H 8.523 8.523 8.376 0.147 RESID 112 (M): HA 4.330 4.330 4.710 -0.380 RESID 112 (M): CA 53.074 53.074 54.504 -1.430 RESID 112 (M): CB 30.057 30.057 35.275 -5.218 RESID 113 (A): N 124.061 124.061 122.547 1.514 RESID 113 (A): HA 4.229 4.229 4.794 -0.565 RESID 113 (A): C 175.243 175.243 176.196 -0.953 RESID 113 (A): CA 49.967 49.967 52.104 -2.137 RESID 113 (A): CB 16.436 16.436 20.398 -3.962 RESID 113 (A): H 8.214 8.214 8.209 0.005 RESID 114 (S): N 114.286 114.286 115.022 -0.736 RESID 114 (S): HA 4.376 4.376 4.902 -0.526 RESID 114 (S): CA 55.596 55.596 57.817 -2.221 RESID 114 (S): CB 61.009 61.009 64.693 -3.684 RESID 114 (S): H 8.124 8.124 8.492 -0.368 RESID 119 (R): N 122.813 122.813 123.265 -0.452 RESID 119 (R): HA 4.294 4.294 4.634 -0.340 RESID 119 (R): C 173.654 173.654 175.436 -1.782 RESID 119 (R): CA 53.701 53.701 56.138 -2.437 RESID 119 (R): CB 28.140 28.140 30.410 -2.270 RESID 119 (R): H 8.246 8.246 8.287 -0.041 RESID 120 (I): N 121.624 121.624 120.284 1.340 RESID 120 (I): HA 4.099 4.099 4.702 -0.603 RESID 120 (I): C 173.651 173.651 175.378 -1.727 RESID 120 (I): CA 58.593 58.593 60.293 -1.700 RESID 120 (I): CB 36.091 36.091 40.668 -4.577 RESID 120 (I): H 8.084 8.084 8.077 0.007 RESID 121 (S): N 119.953 119.953 119.036 0.917 RESID 121 (S): HA 4.378 4.378 5.298 -0.920 RESID 121 (S): C 170.780 170.780 172.853 -2.073 RESID 121 (S): CA 55.506 55.506 58.007 -2.501 RESID 121 (S): CB 61.571 61.571 64.035 -2.464 RESID 121 (S): H 8.300 8.300 8.831 -0.531 RESID 123 (A): N 119.892 119.892 122.326 -2.434 RESID 123 (A): HA 4.102 4.102 5.214 -1.112 RESID 123 (A): CA 58.473 58.473 52.941 5.532 RESID 123 (A): H 8.305 8.305 8.876 -0.571 RESID 124 (S): N 122.264 122.264 112.948 9.316 RESID 124 (S): HA 4.384 4.384 5.116 -0.732 RESID 124 (S): CA 55.632 55.632 58.187 -2.555 RESID 124 (S): CB 60.925 60.925 65.480 -4.555 RESID 124 (S): H 8.353 8.353 8.552 -0.199 RESID 125 (V): N 121.433 121.433 119.575 1.858 RESID 125 (V): HA 4.073 4.073 4.993 -0.920 RESID 125 (V): C 173.240 173.240 173.908 -0.668 RESID 125 (V): CA 59.588 59.588 61.464 -1.876 RESID 125 (V): CB 30.198 30.198 33.873 -3.675 RESID 125 (V): H 8.014 8.014 8.784 -0.770 RESID 126 (A): N 127.185 127.185 127.756 -0.571 RESID 126 (A): HA 4.278 4.278 4.773 -0.495 RESID 126 (A): C 175.118 175.118 175.584 -0.466 RESID 126 (A): CA 49.919 49.919 51.881 -1.962 RESID 126 (A): CB 16.532 16.532 20.954 -4.422 RESID 126 (A): H 8.277 8.277 8.224 0.053 RESID 127 (S): N 115.148 115.148 114.794 0.354 RESID 127 (S): HA 4.420 4.420 4.554 -0.134 RESID 127 (S): C 172.168 172.168 173.117 -0.949 RESID 127 (S): CA 55.770 55.770 58.427 -2.657 RESID 127 (S): CB 58.992 58.992 64.059 -5.067 RESID 127 (S): H 8.249 8.249 8.392 -0.143 RESID 128 (T): N 115.498 115.498 114.889 0.609 RESID 128 (T): C 171.392 171.392 173.297 -1.905 RESID 128 (T): CA 59.083 59.083 62.459 -3.376 RESID 128 (T): H 8.050 8.050 7.680 0.370 RESID 129 (A): N 126.543 126.543 129.616 -3.073 RESID 129 (A): HA 4.236 4.236 4.578 -0.342 RESID 129 (A): C 174.650 174.650 176.133 -1.483 RESID 129 (A): CA 49.794 49.794 52.048 -2.255 RESID 129 (A): CB 16.538 16.538 19.779 -3.241 RESID 129 (A): H 8.160 8.160 8.520 -0.360 RESID 130 (I): N 120.371 120.371 121.772 -1.401 RESID 130 (I): HA 4.099 4.099 5.038 -0.939 RESID 130 (I): C 173.651 173.651 175.198 -1.547 RESID 130 (I): CA 58.513 58.513 61.029 -2.516 RESID 130 (I): CB 36.091 36.091 40.212 -4.120 RESID 130 (I): H 8.043 8.043 8.932 -0.889 N HA C CA CB H RESID 5 (V): -1.937 -0.507 -1.473 -1.714 -2.911 -0.294 RESID 6 (L): -1.759 -0.299 -0.833 -1.866 -3.193 -0.220 RESID 7 (A): 2.178 -0.745 -2.019 -1.573 -4.251 0.537 RESID 8 (S): 2.290 -0.042 -1.344 -2.764 -2.662 -0.243 RESID 9 (Q): 0.077 -0.120 -1.787 -2.177 -1.811 0.122 RESID 10 (A): -2.908 -0.568 -0.944 -1.755 -4.225 -0.334 RESID 11 (L): -1.036 -0.424 -1.052 -2.211 -4.543 -0.344 RESID 12 (S): -2.668 ----- -0.761 -2.317 -7.918 -0.326 RESID 13 (Q): -0.165 -0.217 ----- -2.144 ----- 0.092 RESID 14 (G): -0.717 ----- ----- -2.111 ----- -0.237 RESID 15 (S): 1.981 -0.441 ----- -1.845 -7.151 -0.383 RESID 16 (E): -0.886 -0.060 ----- -3.986 6.797 -0.197 RESID 17 (P): ----- ----- ----- 3.205 ----- ----- RESID 22 (A): -0.927 -0.366 ----- -1.999 -4.982 -0.271 RESID 23 (N): 0.111 -0.311 -1.695 -2.107 -3.396 -0.434 RESID 24 (D): -0.290 -0.304 ----- -3.212 -3.197 -0.322 RESID 25 (T): 0.029 0.456 ----- -2.989 -3.878 -0.064 RESID 26 (I): 4.419 0.116 -2.568 -3.683 -3.592 0.569 RESID 27 (I): 2.583 0.162 -2.259 -2.367 -3.831 1.041 RESID 28 (L): -2.575 0.226 -3.849 -3.256 -1.778 0.027 RESID 29 (R): -0.926 0.275 -2.825 -2.565 -2.121 0.898 RESID 30 (N): -2.190 -0.112 -1.685 -2.594 -1.875 -0.523 RESID 31 (L): -4.800 -0.657 0.028 -1.421 -5.220 0.020 RESID 32 (N): 6.610 -0.639 ----- -2.212 -4.217 1.447 RESID 33 (P): ----- -0.298 ----- -3.739 -1.904 ----- RESID 34 (H): -2.879 -0.150 ----- -3.318 -3.600 0.377 RESID 35 (S): 3.422 0.275 ----- ----- -4.069 0.516 RESID 36 (T): 2.980 -0.122 ----- -4.248 -1.797 0.046 RESID 37 (M): -4.288 -0.049 ----- -3.307 -3.784 0.099 RESID 38 (D): -2.896 -0.114 ----- -3.061 -2.517 -0.762 RESID 39 (S): 1.941 0.083 -1.134 -2.645 -1.360 0.358 RESID 40 (I): 5.523 -0.600 -1.922 0.479 -2.603 0.085 RESID 41 (L): -1.130 -0.714 0.598 0.368 -4.100 0.963 RESID 42 (G): -1.507 ----- -0.521 -0.666 ----- 0.498 RESID 43 (A): 0.155 -0.382 -0.836 -1.541 -2.362 -0.235 RESID 44 (L): -5.036 -0.338 -4.094 -2.183 -1.245 -0.577 RESID 45 (A): -1.267 0.185 ----- -2.974 -2.192 -1.051 RESID 46 (P): ----- -0.170 ----- -2.393 -3.176 ----- RESID 47 (Y): -3.149 -0.237 ----- -1.244 -0.631 0.357 RESID 48 (A): -0.546 -0.320 -3.685 -2.339 -2.478 0.744 RESID 49 (V): 1.428 -0.508 -2.020 -1.851 -2.951 -0.043 RESID 50 (L): 4.442 -0.177 -2.763 -3.515 -0.711 0.014 RESID 51 (S): 1.568 0.111 -1.334 -4.154 -0.616 0.623 RESID 52 (S): 1.865 -0.265 -1.898 -1.189 -3.198 0.568 RESID 53 (S): -2.366 -0.098 ----- -1.991 -3.203 0.159 RESID 54 (N): -2.607 0.334 -4.840 -3.301 0.120 0.073 RESID 55 (V): -0.259 0.720 -4.456 -4.939 0.396 -0.371 RESID 56 (R): 0.313 0.042 -2.043 -2.887 -3.427 0.194 RESID 57 (V): -1.555 -0.366 -1.755 -1.143 -3.219 0.223 RESID 58 (I): -0.902 -0.021 -3.120 -3.122 -3.534 -0.791 RESID 59 (K): 0.775 0.121 -2.835 -3.226 -1.195 0.175 RESID 60 (D): 2.805 -0.187 -2.612 -2.964 -2.737 0.135 RESID 61 (K): 4.007 -0.295 -3.137 -1.994 -2.953 0.305 RESID 62 (Q): -2.032 0.128 -1.160 -2.394 -2.680 0.198 RESID 63 (T): 0.372 -0.176 ----- -0.770 -3.030 0.472 RESID 64 (Q): -5.162 -0.810 -2.812 -0.184 -4.595 -0.221 RESID 65 (L): -0.193 -0.249 -0.917 -2.093 -6.103 0.327 RESID 66 (N): -0.682 0.087 -4.416 -2.699 -2.468 0.367 RESID 67 (R): -5.868 -0.127 ----- -3.745 -2.244 -0.060 RESID 68 (G): 1.311 ----- ----- -2.186 ----- 0.810 RESID 69 (F): -1.673 0.217 -2.457 -2.803 -1.697 -0.803 RESID 70 (A): -0.276 0.642 -2.721 -4.066 -0.704 0.795 RESID 71 (F): -0.190 -0.021 -2.083 -3.329 -4.543 -0.093 RESID 72 (I): 2.866 0.287 ----- -3.673 -4.262 0.638 RESID 73 (Q): 1.085 0.810 ----- -4.300 -1.698 0.648 RESID 74 (L): 8.083 0.225 ----- -3.547 1.553 0.196 RESID 75 (S): ----- -0.979 ----- -0.795 -4.532 ----- RESID 76 (T): -3.349 0.088 -1.427 -1.512 -2.549 0.020 RESID 77 (I): -0.747 0.227 -2.233 -3.913 -2.192 0.274 RESID 78 (E): 1.705 0.079 -2.684 -2.724 -1.311 -0.380 RESID 79 (A): 3.371 -0.331 -2.063 -1.465 -3.134 1.035 RESID 80 (A): 0.010 -0.422 -0.911 -0.376 -4.803 0.412 RESID 81 (Q): -1.810 -0.262 ----- -2.269 -3.440 -0.534 RESID 82 (L): -2.721 0.085 -3.702 -3.280 -2.753 0.322 RESID 83 (L): 0.655 -0.373 -3.649 -2.259 -3.209 -0.052 RESID 84 (Q): -2.189 -0.256 -0.981 -2.171 -3.044 -0.258 RESID 85 (I): 0.034 -0.277 ----- -2.181 -2.738 -0.341 RESID 86 (L): -2.780 -0.319 -1.507 -3.084 -2.036 0.292 RESID 87 (Q): -1.780 -0.143 -2.332 -1.839 -2.366 0.559 RESID 88 (A): -0.199 -0.216 -2.192 -3.527 -4.013 -0.796 RESID 89 (L): 2.640 -1.066 0.920 -1.576 -4.560 -0.783 RESID 90 (H): 5.556 -0.538 ----- -3.479 -2.158 0.315 RESID 91 (P): ----- -0.326 ----- -1.029 -2.138 ----- RESID 92 (P): ----- 0.321 ----- -3.113 -1.834 ----- RESID 93 (L): -0.204 -0.278 ----- -2.601 -1.964 0.704 RESID 94 (T): ----- 0.608 ----- -4.359 -2.008 ----- RESID 95 (I): -4.623 -0.211 ----- -1.879 -2.421 -0.452 RESID 96 (D): 2.755 -0.051 ----- -2.260 -3.239 0.865 RESID 97 (G): -0.323 ----- -2.835 -2.313 ----- 0.550 RESID 98 (K): -0.752 -0.001 -2.215 -4.335 -3.619 -0.511 RESID 99 (T): 6.692 -0.202 -2.237 -0.197 -4.260 0.300 RESID 100 (I): 4.260 0.360 -3.205 -4.418 -0.991 -0.039 RESID 101 (N): -2.370 0.123 -3.907 -4.050 -1.563 -0.378 RESID 102 (V): 5.509 0.465 0.127 -3.010 -3.553 0.348 RESID 103 (E): 0.378 0.154 ----- -4.077 -2.307 0.268 RESID 104 (F): 3.369 -0.041 -1.030 -0.131 -3.191 0.733 RESID 105 (A): 1.953 -0.301 -3.203 -2.405 -0.370 0.035 RESID 106 (K): -4.387 -0.109 -2.493 -3.244 -2.774 0.222 RESID 107 (G): -3.075 ----- -2.384 -2.206 ----- 0.529 RESID 108 (S): 0.444 -0.308 -1.557 -1.750 ----- -0.208 RESID 109 (K): 2.283 -0.351 -2.521 -2.184 -3.252 -0.140 RESID 110 (R): 9.430 0.011 -1.441 -3.155 0.047 ----- RESID 111 (D): -2.115 -0.017 -1.713 -3.145 -1.169 0.147 RESID 112 (M): ----- -0.380 ----- -1.430 -5.218 ----- RESID 113 (A): 1.514 -0.565 -0.953 -2.137 -3.962 0.005 RESID 114 (S): -0.736 -0.526 ----- -2.221 -3.684 -0.368 RESID 119 (R): -0.452 -0.340 -1.782 -2.437 -2.270 -0.041 RESID 120 (I): 1.340 -0.603 -1.727 -1.700 -4.577 0.007 RESID 121 (S): 0.917 -0.920 -2.073 -2.501 -2.464 -0.531 RESID 123 (A): -2.434 -1.112 ----- 5.532 ----- -0.571 RESID 124 (S): 9.316 -0.732 ----- -2.555 -4.555 -0.199 RESID 125 (V): 1.858 -0.920 -0.668 -1.876 -3.675 -0.770 RESID 126 (A): -0.571 -0.495 -0.466 -1.962 -4.422 0.053 RESID 127 (S): 0.354 -0.134 -0.949 -2.657 -5.067 -0.143 RESID 128 (T): 0.609 ----- -1.905 -3.376 ----- 0.370 RESID 129 (A): -3.073 -0.342 -1.483 -2.255 -3.241 -0.360 RESID 130 (I): -1.401 -0.939 -1.547 -2.516 -4.120 -0.889 DATA CS_STAT_INFO N RMS: 2.962 ppm Count: 110 Average Difference: -0.178 +/- 2.970 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 109 Average Difference: 0.183 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 2.279 ppm Count: 78 Average Difference: 1.980 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 2.722 ppm Count: 117 Average Difference: 2.350 +/- 1.380 ppm DATA CS_STAT_INFO CB RMS: 3.338 ppm Count: 107 Average Difference: 2.843 +/- 1.758 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 109 Average Difference: -0.056 +/- 0.480 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.117 110.117 104.809 5.308 RESID 4 (G): C 171.413 171.413 172.604 -1.191 RESID 4 (G): CA 42.667 42.667 44.468 -1.801 RESID 4 (G): H 8.391 8.391 8.050 0.341 RESID 5 (V): N 119.501 119.501 118.242 1.259 RESID 5 (V): HA 4.018 4.018 4.323 -0.305 RESID 5 (V): C 173.738 173.738 175.466 -1.728 RESID 5 (V): CA 59.923 59.923 62.234 -2.312 RESID 5 (V): CB 30.111 30.111 32.474 -2.364 RESID 5 (V): H 7.951 7.951 8.251 -0.300 RESID 6 (L): N 125.484 125.484 128.433 -2.949 RESID 6 (L): HA 4.280 4.280 4.656 -0.376 RESID 6 (L): C 174.708 174.708 176.324 -1.616 RESID 6 (L): CA 52.535 52.535 55.274 -2.739 RESID 6 (L): CB 39.586 39.586 42.519 -2.933 RESID 6 (L): H 8.248 8.248 8.582 -0.334 RESID 7 (A): N 124.939 124.939 126.765 -1.826 RESID 7 (A): HA 4.234 4.234 4.774 -0.540 RESID 7 (A): C 174.865 174.865 175.839 -0.974 RESID 7 (A): CA 50.136 50.136 51.951 -1.815 RESID 7 (A): CB 16.500 16.500 20.579 -4.079 RESID 7 (A): H 8.241 8.241 8.264 -0.023 RESID 8 (S): N 117.901 117.901 114.313 3.588 RESID 8 (S): HA 4.377 4.377 4.954 -0.577 RESID 8 (S): C 172.221 172.221 172.411 -0.190 RESID 8 (S): CA 56.008 56.008 57.940 -1.932 RESID 8 (S): CB 61.008 61.008 64.031 -3.023 RESID 8 (S): H 8.347 8.347 8.681 -0.334 RESID 9 (Q): N 122.019 122.019 120.896 1.123 RESID 9 (Q): HA 4.302 4.302 5.170 -0.868 RESID 9 (Q): C 173.160 173.160 173.657 -0.497 RESID 9 (Q): CA 53.470 53.470 55.308 -1.838 RESID 9 (Q): CB 26.663 26.663 30.953 -4.290 RESID 9 (Q): H 8.240 8.240 8.730 -0.490 RESID 10 (A): N 124.490 124.490 125.986 -1.496 RESID 10 (A): HA 4.238 4.238 4.564 -0.326 RESID 10 (A): C 175.142 175.142 175.216 -0.074 RESID 10 (A): CA 50.121 50.121 51.718 -1.597 RESID 10 (A): CB 16.322 16.322 20.502 -4.180 RESID 10 (A): H 8.132 8.132 8.417 -0.285 RESID 11 (L): N 120.785 120.785 118.766 2.019 RESID 11 (L): HA 4.278 4.278 5.190 -0.912 RESID 11 (L): C 174.929 174.929 175.133 -0.204 RESID 11 (L): CA 52.612 52.612 53.885 -1.273 RESID 11 (L): CB 39.647 39.647 43.928 -4.281 RESID 11 (L): H 8.088 8.088 8.964 -0.876 RESID 12 (S): N 116.121 116.121 115.702 0.419 RESID 12 (S): C 171.977 171.977 172.622 -0.645 RESID 12 (S): CA 55.621 55.621 57.823 -2.202 RESID 12 (S): CB 56.041 56.041 66.177 -10.136 RESID 12 (S): H 8.170 8.170 8.798 -0.628 RESID 13 (Q): N 122.139 122.139 119.148 2.991 RESID 13 (Q): HA 4.312 4.312 4.624 -0.312 RESID 13 (Q): CA 54.059 54.059 55.836 -1.777 RESID 13 (Q): H 8.368 8.368 8.585 -0.217 RESID 14 (G): N 109.259 109.259 111.337 -2.078 RESID 14 (G): CA 42.970 42.970 44.513 -1.543 RESID 14 (G): H 8.378 8.378 8.798 -0.420 RESID 15 (S): N 115.486 115.486 115.929 -0.443 RESID 15 (S): HA 4.378 4.378 5.123 -0.745 RESID 15 (S): CA 55.853 55.853 57.607 -1.754 RESID 15 (S): CB 59.406 59.406 66.001 -6.595 RESID 15 (S): H 8.085 8.085 8.400 -0.315 RESID 16 (E): N 120.501 120.501 121.791 -1.290 RESID 16 (E): HA 4.664 4.664 4.794 -0.130 RESID 16 (E): CA 50.628 50.628 54.574 -3.946 RESID 16 (E): CB 36.442 36.442 31.149 5.293 RESID 16 (E): H 8.376 8.376 8.838 -0.462 RESID 17 (P): CA 65.700 65.700 63.194 2.506 RESID 22 (A): N 124.130 124.130 126.003 -1.873 RESID 22 (A): HA 4.178 4.178 4.652 -0.474 RESID 22 (A): CA 49.746 49.746 51.642 -1.896 RESID 22 (A): CB 16.789 16.789 22.326 -5.537 RESID 22 (A): H 8.096 8.096 8.606 -0.510 RESID 23 (N): N 117.516 117.516 117.825 -0.309 RESID 23 (N): HA 4.672 4.672 4.894 -0.222 RESID 23 (N): C 171.179 171.179 172.969 -1.790 RESID 23 (N): CA 50.084 50.084 52.304 -2.220 RESID 23 (N): CB 36.737 36.737 41.144 -4.407 RESID 23 (N): H 8.037 8.037 8.503 -0.466 RESID 24 (D): N 118.387 118.387 122.883 -4.496 RESID 24 (D): HA 4.676 4.676 4.731 -0.055 RESID 24 (D): CA 50.660 50.660 53.241 -2.581 RESID 24 (D): CB 40.670 40.670 41.685 -1.015 RESID 24 (D): H 8.198 8.198 8.543 -0.345 RESID 25 (T): N 114.224 114.224 116.376 -2.152 RESID 25 (T): HA 5.275 5.275 4.642 0.633 RESID 25 (T): CA 59.162 59.162 60.830 -1.668 RESID 25 (T): CB 68.849 68.849 72.361 -3.511 RESID 25 (T): H 8.090 8.090 7.717 0.373 RESID 26 (I): N 126.637 126.637 123.019 3.618 RESID 26 (I): HA 4.650 4.650 4.559 0.090 RESID 26 (I): C 171.500 171.500 173.975 -2.475 RESID 26 (I): CA 56.930 56.930 60.345 -3.415 RESID 26 (I): CB 38.159 38.159 42.039 -3.880 RESID 26 (I): H 9.314 9.314 8.551 0.763 RESID 27 (I): N 126.764 126.764 123.692 3.072 RESID 27 (I): HA 4.955 4.955 4.965 -0.010 RESID 27 (I): C 171.462 171.462 173.675 -2.213 RESID 27 (I): CA 56.909 56.909 58.877 -1.968 RESID 27 (I): CB 38.397 38.397 42.848 -4.451 RESID 27 (I): H 9.280 9.280 7.844 1.436 RESID 28 (L): N 125.666 125.666 124.890 0.776 RESID 28 (L): HA 4.858 4.858 5.034 -0.176 RESID 28 (L): C 172.714 172.714 175.826 -3.112 RESID 28 (L): CA 50.153 50.153 53.621 -3.468 RESID 28 (L): CB 39.943 39.943 44.634 -4.691 RESID 28 (L): H 8.791 8.791 8.637 0.154 RESID 29 (R): N 119.656 119.656 120.252 -0.596 RESID 29 (R): HA 5.023 5.023 4.838 0.185 RESID 29 (R): C 172.927 172.927 176.213 -3.286 RESID 29 (R): CA 51.933 51.933 54.562 -2.629 RESID 29 (R): CB 31.298 31.298 33.593 -2.295 RESID 29 (R): H 8.742 8.742 8.085 0.657 RESID 30 (N): N 115.104 115.104 115.353 -0.249 RESID 30 (N): HA 4.319 4.319 4.364 -0.045 RESID 30 (N): C 172.025 172.025 174.033 -2.008 RESID 30 (N): CA 51.550 51.550 54.148 -2.598 RESID 30 (N): CB 35.656 35.656 37.939 -2.283 RESID 30 (N): H 8.292 8.292 8.823 -0.531 RESID 31 (L): N 113.394 113.394 117.116 -3.722 RESID 31 (L): HA 3.915 3.915 4.213 -0.298 RESID 31 (L): C 175.815 175.815 176.554 -0.739 RESID 31 (L): CA 52.148 52.148 56.079 -3.931 RESID 31 (L): CB 39.876 39.876 42.532 -2.656 RESID 31 (L): H 7.602 7.602 7.521 0.081 RESID 32 (N): N 123.357 123.357 114.787 8.570 RESID 32 (N): HA 4.476 4.476 5.056 -0.580 RESID 32 (N): CA 48.784 48.784 50.995 -2.211 RESID 32 (N): CB 36.284 36.284 40.117 -3.833 RESID 32 (N): H 9.816 9.816 8.198 1.617 RESID 33 (P): HA 4.339 4.339 4.505 -0.166 RESID 33 (P): CA 61.514 61.514 64.809 -3.295 RESID 33 (P): CB 30.320 30.320 31.944 -1.624 RESID 34 (H): N 111.187 111.187 114.024 -2.837 RESID 34 (H): HA 4.402 4.402 4.670 -0.268 RESID 34 (H): CA 53.125 53.125 56.345 -3.220 RESID 34 (H): CB 25.760 25.760 29.698 -3.938 RESID 34 (H): H 8.856 8.856 8.357 0.499 RESID 35 (S): N 118.219 118.219 115.849 2.370 RESID 35 (S): HA 4.718 4.718 4.411 0.307 RESID 35 (S): CB 60.222 60.222 64.031 -3.809 RESID 35 (S): H 8.262 8.262 7.694 0.568 RESID 36 (T): N 114.157 114.157 114.020 0.137 RESID 36 (T): HA 4.545 4.545 4.662 -0.117 RESID 36 (T): CA 56.508 56.508 60.422 -3.913 RESID 36 (T): CB 70.051 70.051 71.864 -1.813 RESID 36 (T): H 8.451 8.451 8.389 0.062 RESID 37 (M): N 119.815 119.815 120.993 -1.178 RESID 37 (M): HA 3.943 3.943 4.226 -0.283 RESID 37 (M): CA 56.204 56.204 58.306 -2.102 RESID 37 (M): CB 28.959 28.959 32.266 -3.307 RESID 37 (M): H 8.928 8.928 8.656 0.272 RESID 38 (D): N 115.357 115.357 119.728 -4.371 RESID 38 (D): HA 4.301 4.301 4.470 -0.169 RESID 38 (D): CA 54.750 54.750 57.278 -2.528 RESID 38 (D): CB 37.934 37.934 39.892 -1.958 RESID 38 (D): H 8.096 8.096 8.732 -0.636 RESID 39 (S): N 118.933 118.933 116.897 2.036 RESID 39 (S): HA 4.253 4.253 4.056 0.197 RESID 39 (S): C 174.818 174.818 176.442 -1.624 RESID 39 (S): CA 58.767 58.767 61.479 -2.712 RESID 39 (S): CB 61.631 61.631 63.121 -1.490 RESID 39 (S): H 8.088 8.088 7.830 0.258 RESID 40 (I): N 124.376 124.376 122.880 1.496 RESID 40 (I): HA 3.538 3.538 3.738 -0.200 RESID 40 (I): C 174.358 174.358 177.643 -3.285 RESID 40 (I): CA 62.936 62.936 64.642 -1.706 RESID 40 (I): CB 35.725 35.725 37.818 -2.093 RESID 40 (I): H 8.009 8.009 7.420 0.589 RESID 41 (L): N 117.914 117.914 119.580 -1.666 RESID 41 (L): HA 3.818 3.818 3.886 -0.068 RESID 41 (L): C 178.292 178.292 179.283 -0.991 RESID 41 (L): CA 55.496 55.496 58.152 -2.656 RESID 41 (L): CB 38.574 38.574 41.398 -2.824 RESID 41 (L): H 8.574 8.574 7.823 0.751 RESID 42 (G): N 105.053 105.053 104.336 0.717 RESID 42 (G): C 173.318 173.318 174.755 -1.437 RESID 42 (G): CA 44.283 44.283 46.366 -2.083 RESID 42 (G): H 8.207 8.207 8.093 0.114 RESID 43 (A): N 122.411 122.411 123.492 -1.081 RESID 43 (A): HA 4.245 4.245 4.323 -0.078 RESID 43 (A): C 176.200 176.200 178.795 -2.595 RESID 43 (A): CA 51.148 51.148 54.025 -2.877 RESID 43 (A): CB 17.381 17.381 18.907 -1.526 RESID 43 (A): H 7.571 7.571 7.248 0.323 RESID 44 (L): N 113.121 113.121 117.583 -4.462 RESID 44 (L): HA 4.514 4.514 4.710 -0.196 RESID 44 (L): C 174.187 174.187 178.515 -4.328 RESID 44 (L): CA 52.247 52.247 54.169 -1.922 RESID 44 (L): CB 40.210 40.210 41.227 -1.017 RESID 44 (L): H 7.533 7.533 7.897 -0.364 RESID 45 (A): N 123.574 123.574 124.847 -1.273 RESID 45 (A): HA 4.313 4.313 3.967 0.346 RESID 45 (A): CA 53.187 53.187 56.735 -3.548 RESID 45 (A): CB 14.134 14.134 15.942 -1.808 RESID 45 (A): H 7.398 7.398 8.658 -1.260 RESID 46 (P): HA 4.043 4.043 4.225 -0.182 RESID 46 (P): CA 61.784 61.784 64.351 -2.567 RESID 46 (P): CB 27.999 27.999 31.330 -3.331 RESID 47 (Y): N 114.404 114.404 117.157 -2.753 RESID 47 (Y): HA 4.527 4.527 4.739 -0.212 RESID 47 (Y): CA 54.406 54.406 56.175 -1.769 RESID 47 (Y): CB 37.537 37.537 38.240 -0.703 RESID 47 (Y): H 7.897 7.897 7.809 0.088 RESID 48 (A): N 119.845 119.845 121.182 -1.337 RESID 48 (A): HA 4.360 4.360 4.756 -0.396 RESID 48 (A): C 171.938 171.938 175.247 -3.309 RESID 48 (A): CA 49.129 49.129 50.798 -1.669 RESID 48 (A): CB 19.614 19.614 21.558 -1.944 RESID 48 (A): H 8.083 8.083 7.350 0.733 RESID 49 (V): N 122.528 122.528 120.417 2.111 RESID 49 (V): HA 3.904 3.904 4.469 -0.565 RESID 49 (V): C 172.490 172.490 174.595 -2.105 RESID 49 (V): CA 60.373 60.373 62.318 -1.945 RESID 49 (V): CB 28.257 28.257 31.132 -2.875 RESID 49 (V): H 8.414 8.414 8.563 -0.149 RESID 50 (L): N 127.924 127.924 121.852 6.072 RESID 50 (L): HA 4.650 4.650 4.916 -0.266 RESID 50 (L): C 172.488 172.488 174.955 -2.467 RESID 50 (L): CA 50.523 50.523 53.945 -3.422 RESID 50 (L): CB 42.647 42.647 43.658 -1.012 RESID 50 (L): H 7.904 7.904 7.798 0.106 RESID 51 (S): N 114.999 114.999 113.202 1.797 RESID 51 (S): HA 4.783 4.783 4.934 -0.151 RESID 51 (S): C 172.827 172.827 175.121 -2.294 RESID 51 (S): CA 53.708 53.708 56.952 -3.244 RESID 51 (S): CB 63.424 63.424 66.020 -2.596 RESID 51 (S): H 8.623 8.623 8.438 0.185 RESID 52 (S): N 118.355 118.355 117.387 0.968 RESID 52 (S): HA 4.301 4.301 4.199 0.102 RESID 52 (S): C 173.242 173.242 175.546 -2.304 RESID 52 (S): CA 58.709 58.709 60.837 -2.128 RESID 52 (S): CB 59.826 59.826 62.978 -3.152 RESID 52 (S): H 9.117 9.117 8.639 0.478 RESID 53 (S): N 114.926 114.926 116.932 -2.006 RESID 53 (S): HA 4.292 4.292 4.236 0.056 RESID 53 (S): CA 57.882 57.882 60.280 -2.398 RESID 53 (S): CB 60.220 60.220 63.064 -2.844 RESID 53 (S): H 8.014 8.014 8.092 -0.078 RESID 54 (N): N 116.432 116.432 118.257 -1.825 RESID 54 (N): HA 4.914 4.914 4.593 0.321 RESID 54 (N): C 170.744 170.744 175.914 -5.170 RESID 54 (N): CA 52.054 52.054 55.173 -3.119 RESID 54 (N): CB 38.952 38.952 38.875 0.077 RESID 54 (N): H 7.996 7.996 7.835 0.161 RESID 55 (V): N 118.877 118.877 121.850 -2.973 RESID 55 (V): HA 4.891 4.891 4.489 0.402 RESID 55 (V): C 171.238 171.238 174.583 -3.345 RESID 55 (V): CA 58.709 58.709 61.421 -2.712 RESID 55 (V): CB 31.652 31.652 30.517 1.135 RESID 55 (V): H 7.421 7.421 7.283 0.138 RESID 56 (R): N 125.757 125.757 128.301 -2.544 RESID 56 (R): HA 4.708 4.708 4.308 0.400 RESID 56 (R): C 172.321 172.321 175.469 -3.148 RESID 56 (R): CA 51.878 51.878 54.677 -2.799 RESID 56 (R): CB 30.211 30.211 29.982 0.230 RESID 56 (R): H 9.011 9.011 8.414 0.597 RESID 57 (V): N 125.646 125.646 127.729 -2.083 RESID 57 (V): HA 3.878 3.878 3.852 0.026 RESID 57 (V): C 172.129 172.129 175.330 -3.201 RESID 57 (V): CA 59.043 59.043 63.114 -4.072 RESID 57 (V): CB 30.019 30.019 31.657 -1.638 RESID 57 (V): H 8.794 8.794 8.078 0.716 RESID 58 (I): N 127.547 127.547 128.640 -1.093 RESID 58 (I): HA 4.049 4.049 4.075 -0.026 RESID 58 (I): C 172.672 172.672 175.084 -2.412 RESID 58 (I): CA 57.246 57.246 59.757 -2.511 RESID 58 (I): CB 32.839 32.839 37.935 -5.096 RESID 58 (I): H 7.259 7.259 8.062 -0.803 RESID 59 (K): N 127.231 127.231 122.336 4.895 RESID 59 (K): HA 4.532 4.532 4.752 -0.220 RESID 59 (K): C 173.119 173.119 175.540 -2.421 RESID 59 (K): CA 52.444 52.444 54.648 -2.204 RESID 59 (K): CB 32.374 32.374 35.936 -3.562 RESID 59 (K): H 8.571 8.571 8.040 0.531 RESID 60 (D): N 123.232 123.232 120.975 2.257 RESID 60 (D): HA 4.496 4.496 4.546 -0.050 RESID 60 (D): C 174.118 174.118 176.367 -2.249 RESID 60 (D): CA 50.786 50.786 55.176 -4.390 RESID 60 (D): CB 40.058 40.058 42.027 -1.969 RESID 60 (D): H 8.527 8.527 8.632 -0.105 RESID 61 (K): N 125.977 125.977 119.536 6.441 RESID 61 (K): HA 3.918 3.918 4.274 -0.356 RESID 61 (K): C 174.696 174.696 178.086 -3.390 RESID 61 (K): CA 56.017 56.017 57.880 -1.863 RESID 61 (K): CB 29.813 29.813 32.988 -3.175 RESID 61 (K): H 8.770 8.770 8.457 0.313 RESID 62 (Q): N 116.732 116.732 119.015 -2.283 RESID 62 (Q): HA 4.252 4.252 4.184 0.068 RESID 62 (Q): C 174.793 174.793 176.403 -1.610 RESID 62 (Q): CA 55.001 55.001 57.401 -2.400 RESID 62 (Q): CB 26.516 26.516 29.298 -2.782 RESID 62 (Q): H 8.538 8.538 8.934 -0.396 RESID 63 (T): N 108.519 108.519 108.719 -0.200 RESID 63 (T): HA 4.265 4.265 4.569 -0.304 RESID 63 (T): CA 59.302 59.302 59.950 -0.648 RESID 63 (T): CB 67.891 67.891 71.121 -3.230 RESID 63 (T): H 7.882 7.882 7.319 0.563 RESID 64 (Q): N 113.890 113.890 118.072 -4.182 RESID 64 (Q): HA 3.829 3.829 4.587 -0.758 RESID 64 (Q): C 172.129 172.129 174.872 -2.743 RESID 64 (Q): CA 54.560 54.560 54.618 -0.058 RESID 64 (Q): CB 23.812 23.812 28.602 -4.790 RESID 64 (Q): H 8.188 8.188 8.434 -0.246 RESID 65 (L): N 119.516 119.516 121.297 -1.781 RESID 65 (L): HA 4.463 4.463 4.555 -0.092 RESID 65 (L): C 174.174 174.174 175.983 -1.809 RESID 65 (L): CA 51.024 51.024 53.606 -2.583 RESID 65 (L): CB 39.608 39.608 43.766 -4.158 RESID 65 (L): H 7.682 7.682 7.269 0.413 RESID 66 (N): N 117.776 117.776 119.272 -1.496 RESID 66 (N): HA 4.958 4.958 5.035 -0.077 RESID 66 (N): C 171.913 171.913 176.410 -4.497 RESID 66 (N): CA 50.440 50.440 52.426 -1.986 RESID 66 (N): CB 36.771 36.771 39.215 -2.444 RESID 66 (N): H 8.771 8.771 8.148 0.623 RESID 67 (R): N 117.508 117.508 123.498 -5.990 RESID 67 (R): HA 4.193 4.193 4.328 -0.135 RESID 67 (R): CA 53.615 53.615 57.477 -3.862 RESID 67 (R): CB 28.137 28.137 30.178 -2.041 RESID 67 (R): H 8.313 8.313 8.484 -0.171 RESID 68 (G): N 107.904 107.904 106.599 1.305 RESID 68 (G): CA 42.842 42.842 44.998 -2.156 RESID 68 (G): H 9.437 9.437 8.573 0.864 RESID 69 (F): N 113.804 113.804 115.199 -1.395 RESID 69 (F): HA 5.754 5.754 5.595 0.159 RESID 69 (F): C 170.151 170.151 172.891 -2.740 RESID 69 (F): CA 51.625 51.625 54.729 -3.104 RESID 69 (F): CB 39.587 39.587 41.436 -1.849 RESID 69 (F): H 6.750 6.750 7.355 -0.605 RESID 70 (A): N 118.965 118.965 119.084 -0.119 RESID 70 (A): HA 4.807 4.807 4.329 0.478 RESID 70 (A): C 171.693 171.693 174.537 -2.844 RESID 70 (A): CA 47.155 47.155 51.290 -4.135 RESID 70 (A): CB 21.153 21.153 22.194 -1.041 RESID 70 (A): H 8.526 8.526 7.978 0.548 RESID 71 (F): N 117.469 117.469 118.086 -0.617 RESID 71 (F): HA 5.537 5.537 5.430 0.107 RESID 71 (F): C 172.630 172.630 174.064 -1.434 RESID 71 (F): CA 52.609 52.609 55.902 -3.293 RESID 71 (F): CB 39.675 39.675 44.244 -4.569 RESID 71 (F): H 8.824 8.824 8.628 0.196 RESID 72 (I): N 122.867 122.867 122.030 0.837 RESID 72 (I): HA 5.022 5.022 4.742 0.280 RESID 72 (I): CA 56.881 56.881 60.396 -3.515 RESID 72 (I): CB 37.031 37.031 42.078 -5.047 RESID 72 (I): H 9.555 9.555 9.346 0.209 RESID 73 (Q): N 128.422 128.422 127.299 1.123 RESID 73 (Q): HA 5.170 5.170 4.489 0.681 RESID 73 (Q): CA 52.252 52.252 55.811 -3.559 RESID 73 (Q): CB 28.291 28.291 30.132 -1.841 RESID 73 (Q): H 8.964 8.964 8.101 0.863 RESID 74 (L): N 126.707 126.707 124.090 2.617 RESID 74 (L): HA 4.789 4.789 4.663 0.126 RESID 74 (L): CA 50.617 50.617 53.270 -2.653 RESID 74 (L): CB 44.885 44.885 46.495 -1.610 RESID 74 (L): H 8.420 8.420 8.588 -0.168 RESID 75 (S): HA 4.284 4.284 4.574 -0.290 RESID 75 (S): CA 55.390 55.390 57.805 -2.415 RESID 75 (S): CB 61.275 61.275 64.367 -3.092 RESID 76 (T): N 116.193 116.193 118.635 -2.442 RESID 76 (T): HA 3.994 3.994 4.136 -0.142 RESID 76 (T): C 174.630 174.630 176.848 -2.218 RESID 76 (T): CA 64.225 64.225 66.530 -2.305 RESID 76 (T): CB 66.003 66.003 68.834 -2.831 RESID 76 (T): H 8.614 8.614 8.640 -0.026 RESID 77 (I): N 120.400 120.400 120.706 -0.306 RESID 77 (I): HA 3.911 3.911 3.728 0.183 RESID 77 (I): C 175.577 175.577 177.942 -2.365 RESID 77 (I): CA 61.264 61.264 65.567 -4.303 RESID 77 (I): CB 35.379 35.379 37.293 -1.914 RESID 77 (I): H 8.044 8.044 8.182 -0.138 RESID 78 (E): N 120.562 120.562 120.115 0.447 RESID 78 (E): HA 4.062 4.062 4.073 -0.011 RESID 78 (E): C 176.596 176.596 178.779 -2.183 RESID 78 (E): CA 56.355 56.355 59.634 -3.279 RESID 78 (E): CB 27.668 27.668 29.198 -1.530 RESID 78 (E): H 7.548 7.548 8.572 -1.024 RESID 79 (A): N 122.789 122.789 122.387 0.402 RESID 79 (A): HA 3.923 3.923 4.193 -0.270 RESID 79 (A): C 175.736 175.736 179.630 -3.894 RESID 79 (A): CA 52.649 52.649 55.275 -2.626 RESID 79 (A): CB 15.305 15.305 18.204 -2.900 RESID 79 (A): H 9.279 9.279 8.417 0.862 RESID 80 (A): N 118.643 118.643 120.023 -1.380 RESID 80 (A): HA 4.001 4.001 4.077 -0.076 RESID 80 (A): C 177.943 177.943 179.400 -1.457 RESID 80 (A): CA 52.521 52.521 54.712 -2.191 RESID 80 (A): CB 15.281 15.281 18.489 -3.208 RESID 80 (A): H 7.688 7.688 7.851 -0.163 RESID 81 (Q): N 116.877 116.877 116.899 -0.022 RESID 81 (Q): HA 4.015 4.015 4.231 -0.216 RESID 81 (Q): CA 55.760 55.760 57.775 -2.015 RESID 81 (Q): CB 25.786 25.786 29.134 -3.348 RESID 81 (Q): H 7.593 7.593 7.862 -0.269 RESID 82 (L): N 119.946 119.946 122.389 -2.443 RESID 82 (L): HA 4.121 4.121 4.123 -0.002 RESID 82 (L): C 175.358 175.358 179.420 -4.062 RESID 82 (L): CA 54.781 54.781 57.568 -2.787 RESID 82 (L): CB 38.240 38.240 40.979 -2.739 RESID 82 (L): H 8.258 8.258 8.569 -0.311 RESID 83 (L): N 119.288 119.288 120.056 -0.768 RESID 83 (L): HA 3.585 3.585 3.994 -0.409 RESID 83 (L): C 175.365 175.365 178.059 -2.694 RESID 83 (L): CA 56.142 56.142 57.883 -1.741 RESID 83 (L): CB 38.875 38.875 41.895 -3.020 RESID 83 (L): H 8.407 8.407 7.667 0.740 RESID 84 (Q): N 115.391 115.391 116.954 -1.563 RESID 84 (Q): HA 3.878 3.878 4.119 -0.241 RESID 84 (Q): C 176.472 176.472 177.462 -0.990 RESID 84 (Q): CA 56.142 56.142 57.736 -1.594 RESID 84 (Q): CB 25.733 25.733 29.136 -3.403 RESID 84 (Q): H 7.347 7.347 7.638 -0.291 RESID 85 (I): N 119.593 119.593 119.014 0.579 RESID 85 (I): HA 3.607 3.607 3.851 -0.244 RESID 85 (I): CA 61.779 61.779 63.415 -1.636 RESID 85 (I): CB 35.948 35.948 38.671 -2.723 RESID 85 (I): H 7.650 7.650 7.970 -0.320 RESID 86 (L): N 116.537 116.537 120.183 -3.646 RESID 86 (L): HA 3.757 3.757 4.066 -0.309 RESID 86 (L): C 177.610 177.610 178.593 -0.983 RESID 86 (L): CA 54.521 54.521 57.782 -3.261 RESID 86 (L): CB 39.226 39.226 41.140 -1.914 RESID 86 (L): H 8.410 8.410 7.657 0.753 RESID 87 (Q): N 115.959 115.959 116.761 -0.802 RESID 87 (Q): HA 4.009 4.009 4.253 -0.244 RESID 87 (Q): C 174.156 174.156 176.221 -2.065 RESID 87 (Q): CA 55.735 55.735 56.923 -1.188 RESID 87 (Q): CB 25.516 25.516 28.465 -2.949 RESID 87 (Q): H 8.406 8.406 8.245 0.161 RESID 88 (A): N 120.044 120.044 121.851 -1.807 RESID 88 (A): HA 4.338 4.338 4.488 -0.150 RESID 88 (A): C 174.373 174.373 176.166 -1.793 RESID 88 (A): CA 48.933 48.933 52.291 -3.358 RESID 88 (A): CB 16.681 16.681 19.838 -3.157 RESID 88 (A): H 7.110 7.110 8.016 -0.906 RESID 89 (L): N 119.696 119.696 118.151 1.545 RESID 89 (L): HA 3.929 3.929 4.710 -0.781 RESID 89 (L): C 175.387 175.387 175.247 0.140 RESID 89 (L): CA 53.364 53.364 53.374 -0.010 RESID 89 (L): CB 39.775 39.775 43.583 -3.808 RESID 89 (L): H 6.693 6.693 7.389 -0.697 RESID 90 (H): N 120.136 120.136 115.580 4.556 RESID 90 (H): HA 4.419 4.419 5.033 -0.614 RESID 90 (H): CA 50.226 50.226 53.614 -3.388 RESID 90 (H): CB 27.853 27.853 29.929 -2.076 RESID 90 (H): H 8.299 8.299 8.034 0.265 RESID 91 (P): HA 4.367 4.367 4.676 -0.309 RESID 91 (P): CA 60.550 60.550 61.970 -1.420 RESID 91 (P): CB 29.416 29.416 31.935 -2.519 RESID 92 (P): HA 4.815 4.815 4.518 0.297 RESID 92 (P): CA 59.812 59.812 63.244 -3.432 RESID 92 (P): CB 30.119 30.119 31.995 -1.876 RESID 93 (L): N 121.469 121.469 121.372 0.097 RESID 93 (L): HA 3.954 3.954 4.443 -0.489 RESID 93 (L): CA 53.500 53.500 54.361 -0.861 RESID 93 (L): CB 39.889 39.889 40.147 -0.258 RESID 93 (L): H 8.404 8.404 7.926 0.478 RESID 94 (T): HA 5.276 5.276 4.220 1.056 RESID 94 (T): CA 57.077 57.077 63.920 -6.843 RESID 94 (T): CB 69.076 69.076 69.042 0.034 RESID 95 (I): N 121.239 121.239 128.743 -7.504 RESID 95 (I): HA 4.184 4.184 4.354 -0.170 RESID 95 (I): CA 58.054 58.054 59.857 -1.803 RESID 95 (I): CB 37.534 37.534 39.831 -2.297 RESID 95 (I): H 8.317 8.317 7.947 0.370 RESID 96 (D): N 130.909 130.909 125.960 4.949 RESID 96 (D): HA 4.292 4.292 4.291 0.001 RESID 96 (D): CA 53.001 53.001 55.893 -2.892 RESID 96 (D): CB 37.114 37.114 40.216 -3.102 RESID 96 (D): H 9.837 9.837 9.073 0.764 RESID 97 (G): N 102.578 102.578 103.150 -0.572 RESID 97 (G): C 170.992 170.992 174.429 -3.437 RESID 97 (G): CA 42.754 42.754 45.006 -2.252 RESID 97 (G): H 8.638 8.638 8.244 0.394 RESID 98 (K): N 120.330 120.330 121.843 -1.513 RESID 98 (K): HA 4.629 4.629 4.579 0.050 RESID 98 (K): C 172.675 172.675 175.401 -2.726 RESID 98 (K): CA 50.304 50.304 55.819 -5.515 RESID 98 (K): CB 31.136 31.136 33.633 -2.497 RESID 98 (K): H 7.440 7.440 8.198 -0.758 RESID 99 (T): N 119.612 119.612 112.347 7.265 RESID 99 (T): HA 4.356 4.356 4.642 -0.286 RESID 99 (T): C 171.511 171.511 173.903 -2.392 RESID 99 (T): CA 60.382 60.382 60.426 -0.044 RESID 99 (T): CB 65.967 65.967 70.374 -4.407 RESID 99 (T): H 8.626 8.626 8.282 0.344 RESID 100 (I): N 129.389 129.389 125.486 3.903 RESID 100 (I): HA 4.358 4.358 4.289 0.069 RESID 100 (I): C 172.710 172.710 176.276 -3.566 RESID 100 (I): CA 55.202 55.202 60.990 -5.788 RESID 100 (I): CB 34.925 34.925 38.115 -3.190 RESID 100 (I): H 8.463 8.463 8.605 -0.142 RESID 101 (N): N 123.767 123.767 121.194 2.573 RESID 101 (N): HA 4.904 4.904 5.011 -0.107 RESID 101 (N): C 170.860 170.860 173.254 -2.394 RESID 101 (N): CA 49.884 49.884 51.401 -1.517 RESID 101 (N): CB 38.364 38.364 42.224 -3.860 RESID 101 (N): H 7.878 7.878 8.397 -0.519 RESID 102 (V): N 122.207 122.207 120.360 1.847 RESID 102 (V): HA 4.933 4.933 4.435 0.498 RESID 102 (V): C 175.222 175.222 173.941 1.281 RESID 102 (V): CA 57.981 57.981 60.703 -2.722 RESID 102 (V): CB 31.183 31.183 33.143 -1.960 RESID 102 (V): H 8.503 8.503 8.389 0.114 RESID 103 (E): N 124.079 124.079 128.913 -4.834 RESID 103 (E): HA 4.557 4.557 4.623 -0.066 RESID 103 (E): CA 51.772 51.772 55.468 -3.696 RESID 103 (E): CB 31.226 31.226 34.186 -2.960 RESID 103 (E): H 8.627 8.627 8.636 -0.010 RESID 104 (F): N 121.287 121.287 121.712 -0.425 RESID 104 (F): HA 5.047 5.047 4.989 0.058 RESID 104 (F): C 173.023 173.023 174.262 -1.239 RESID 104 (F): CA 55.305 55.305 56.977 -1.672 RESID 104 (F): CB 38.342 38.342 42.018 -3.676 RESID 104 (F): H 8.778 8.778 8.637 0.141 RESID 105 (A): N 127.703 127.703 129.834 -2.131 RESID 105 (A): HA 4.278 4.278 4.751 -0.473 RESID 105 (A): C 172.939 172.939 175.701 -2.762 RESID 105 (A): CA 48.936 48.936 51.309 -2.373 RESID 105 (A): CB 17.822 17.822 19.130 -1.308 RESID 105 (A): H 8.630 8.630 8.640 -0.010 RESID 106 (K): N 121.259 121.259 120.045 1.214 RESID 106 (K): HA 4.211 4.211 4.675 -0.464 RESID 106 (K): C 174.939 174.939 177.535 -2.596 RESID 106 (K): CA 52.995 52.995 55.823 -2.828 RESID 106 (K): CB 30.290 30.290 32.911 -2.621 RESID 106 (K): H 8.289 8.289 7.591 0.698 RESID 107 (G): N 111.965 111.965 107.981 3.984 RESID 107 (G): C 171.215 171.215 173.328 -2.113 RESID 107 (G): CA 42.651 42.651 44.524 -1.873 RESID 107 (G): H 8.921 8.921 8.114 0.807 RESID 108 (S): N 114.479 114.479 114.369 0.110 RESID 108 (S): HA 4.294 4.294 4.554 -0.260 RESID 108 (S): C 172.040 172.040 173.491 -1.451 RESID 108 (S): CA 55.336 55.336 57.447 -2.111 RESID 108 (S): H 8.197 8.197 8.349 -0.152 RESID 109 (K): N 123.374 123.374 122.479 0.895 RESID 109 (K): HA 4.198 4.198 4.414 -0.216 RESID 109 (K): C 173.967 173.967 175.710 -1.743 RESID 109 (K): CA 53.730 53.730 56.313 -2.583 RESID 109 (K): CB 30.137 30.137 32.363 -2.226 RESID 109 (K): H 8.306 8.306 8.447 -0.141 RESID 110 (R): N 134.189 134.189 125.281 8.908 RESID 110 (R): HA 4.542 4.542 4.448 0.094 RESID 110 (R): C 173.119 173.119 173.849 -0.730 RESID 110 (R): CA 52.474 52.474 56.155 -3.681 RESID 110 (R): CB 32.296 32.296 31.839 0.457 RESID 111 (D): N 123.210 123.210 121.487 1.723 RESID 111 (D): HA 4.519 4.519 4.902 -0.383 RESID 111 (D): C 174.187 174.187 175.032 -0.845 RESID 111 (D): CA 52.307 52.307 53.565 -1.258 RESID 111 (D): CB 40.206 40.206 42.704 -2.498 RESID 111 (D): H 8.523 8.523 8.255 0.268 RESID 112 (M): HA 4.330 4.330 4.820 -0.490 RESID 112 (M): CA 53.074 53.074 55.296 -2.222 RESID 112 (M): CB 30.057 30.057 34.915 -4.858 RESID 113 (A): N 124.061 124.061 123.703 0.358 RESID 113 (A): HA 4.229 4.229 4.855 -0.626 RESID 113 (A): C 175.243 175.243 175.659 -0.416 RESID 113 (A): CA 49.967 49.967 51.950 -1.983 RESID 113 (A): CB 16.436 16.436 20.641 -4.205 RESID 113 (A): H 8.214 8.214 8.122 0.092 RESID 114 (S): N 114.286 114.286 115.556 -1.270 RESID 114 (S): HA 4.376 4.376 5.016 -0.640 RESID 114 (S): CA 55.596 55.596 58.234 -2.638 RESID 114 (S): CB 61.009 61.009 64.689 -3.680 RESID 114 (S): H 8.124 8.124 8.751 -0.627 RESID 119 (R): N 122.813 122.813 122.549 0.264 RESID 119 (R): HA 4.294 4.294 4.551 -0.257 RESID 119 (R): C 173.654 173.654 174.384 -0.730 RESID 119 (R): CA 53.701 53.701 55.968 -2.267 RESID 119 (R): CB 28.140 28.140 28.931 -0.791 RESID 119 (R): H 8.246 8.246 8.046 0.200 RESID 120 (I): N 121.624 121.624 124.578 -2.954 RESID 120 (I): HA 4.099 4.099 4.519 -0.420 RESID 120 (I): C 173.651 173.651 175.419 -1.768 RESID 120 (I): CA 58.593 58.593 60.462 -1.869 RESID 120 (I): CB 36.091 36.091 39.532 -3.441 RESID 120 (I): H 8.084 8.084 8.211 -0.127 RESID 121 (S): N 119.953 119.953 120.477 -0.524 RESID 121 (S): HA 4.378 4.378 4.625 -0.247 RESID 121 (S): C 170.780 170.780 173.857 -3.077 RESID 121 (S): CA 55.506 55.506 57.794 -2.288 RESID 121 (S): CB 61.571 61.571 64.629 -3.058 RESID 121 (S): H 8.300 8.300 8.447 -0.147 RESID 123 (A): N 119.892 119.892 120.356 -0.464 RESID 123 (A): HA 4.102 4.102 4.373 -0.271 RESID 123 (A): CA 58.473 58.473 52.348 6.125 RESID 123 (A): H 8.305 8.305 8.275 0.030 RESID 124 (S): N 122.264 122.264 113.668 8.596 RESID 124 (S): HA 4.384 4.384 5.121 -0.737 RESID 124 (S): CA 55.632 55.632 58.017 -2.385 RESID 124 (S): CB 60.925 60.925 65.784 -4.859 RESID 124 (S): H 8.353 8.353 8.160 0.193 RESID 125 (V): N 121.433 121.433 119.749 1.684 RESID 125 (V): HA 4.073 4.073 4.909 -0.836 RESID 125 (V): C 173.240 173.240 173.958 -0.718 RESID 125 (V): CA 59.588 59.588 61.518 -1.930 RESID 125 (V): CB 30.198 30.198 34.172 -3.974 RESID 125 (V): H 8.014 8.014 8.728 -0.714 RESID 126 (A): N 127.185 127.185 126.824 0.361 RESID 126 (A): HA 4.278 4.278 5.118 -0.840 RESID 126 (A): C 175.118 175.118 175.748 -0.630 RESID 126 (A): CA 49.919 49.919 51.698 -1.779 RESID 126 (A): CB 16.532 16.532 21.204 -4.673 RESID 126 (A): H 8.277 8.277 8.780 -0.503 RESID 127 (S): N 115.148 115.148 114.702 0.446 RESID 127 (S): HA 4.420 4.420 4.651 -0.231 RESID 127 (S): C 172.168 172.168 174.309 -2.141 RESID 127 (S): CA 55.770 55.770 58.359 -2.589 RESID 127 (S): CB 58.992 58.992 63.918 -4.926 RESID 127 (S): H 8.249 8.249 8.829 -0.580 RESID 128 (T): N 115.498 115.498 114.303 1.195 RESID 128 (T): C 171.392 171.392 172.410 -1.018 RESID 128 (T): CA 59.083 59.083 60.861 -1.778 RESID 128 (T): H 8.050 8.050 8.077 -0.027 RESID 129 (A): N 126.543 126.543 125.465 1.078 RESID 129 (A): HA 4.236 4.236 5.059 -0.823 RESID 129 (A): C 174.650 174.650 175.716 -1.066 RESID 129 (A): CA 49.794 49.794 51.469 -1.675 RESID 129 (A): CB 16.538 16.538 20.946 -4.408 RESID 129 (A): H 8.160 8.160 8.601 -0.441 RESID 130 (I): N 120.371 120.371 117.622 2.749 RESID 130 (I): HA 4.099 4.099 5.046 -0.947 RESID 130 (I): C 173.651 173.651 176.058 -2.407 RESID 130 (I): CA 58.513 58.513 61.034 -2.521 RESID 130 (I): CB 36.091 36.091 39.017 -2.926 RESID 130 (I): H 8.043 8.043 9.937 -1.894 N HA C CA CB H RESID 5 (V): 1.259 -0.305 -1.728 -2.312 -2.364 -0.300 RESID 6 (L): -2.949 -0.376 -1.616 -2.739 -2.933 -0.334 RESID 7 (A): -1.826 -0.540 -0.974 -1.815 -4.079 -0.023 RESID 8 (S): 3.588 -0.577 -0.190 -1.932 -3.023 -0.334 RESID 9 (Q): 1.123 -0.868 -0.497 -1.838 -4.290 -0.490 RESID 10 (A): -1.496 -0.326 -0.074 -1.597 -4.180 -0.285 RESID 11 (L): 2.019 -0.912 -0.204 -1.273 -4.281 -0.876 RESID 12 (S): 0.419 ----- -0.645 -2.202 -10.136 -0.628 RESID 13 (Q): 2.991 -0.312 ----- -1.777 ----- -0.217 RESID 14 (G): -2.078 ----- ----- -1.543 ----- -0.420 RESID 15 (S): -0.443 -0.745 ----- -1.754 -6.595 -0.315 RESID 16 (E): -1.290 -0.130 ----- -3.946 5.293 -0.462 RESID 17 (P): ----- ----- ----- 2.506 ----- ----- RESID 22 (A): -1.873 -0.474 ----- -1.896 -5.537 -0.510 RESID 23 (N): -0.309 -0.222 -1.790 -2.220 -4.407 -0.466 RESID 24 (D): -4.496 -0.055 ----- -2.581 -1.015 -0.345 RESID 25 (T): -2.152 0.633 ----- -1.668 -3.511 0.373 RESID 26 (I): 3.618 0.090 -2.475 -3.415 -3.880 0.763 RESID 27 (I): 3.072 -0.010 -2.213 -1.968 -4.451 1.436 RESID 28 (L): 0.776 -0.176 -3.112 -3.468 -4.691 0.154 RESID 29 (R): -0.596 0.185 -3.286 -2.629 -2.295 0.657 RESID 30 (N): -0.249 -0.045 -2.008 -2.598 -2.283 -0.531 RESID 31 (L): -3.722 -0.298 -0.739 -3.931 -2.656 0.081 RESID 32 (N): 8.570 -0.580 ----- -2.211 -3.833 1.617 RESID 33 (P): ----- -0.166 ----- -3.295 -1.624 ----- RESID 34 (H): -2.837 -0.268 ----- -3.220 -3.938 0.499 RESID 35 (S): 2.370 0.307 ----- ----- -3.809 0.568 RESID 36 (T): 0.137 -0.117 ----- -3.913 -1.813 0.062 RESID 37 (M): -1.178 -0.283 ----- -2.102 -3.307 0.272 RESID 38 (D): -4.371 -0.169 ----- -2.528 -1.958 -0.636 RESID 39 (S): 2.036 0.197 -1.624 -2.712 -1.490 0.258 RESID 40 (I): 1.496 -0.200 -3.285 -1.706 -2.093 0.589 RESID 41 (L): -1.666 -0.068 -0.991 -2.656 -2.824 0.751 RESID 42 (G): 0.717 ----- -1.437 -2.083 ----- 0.114 RESID 43 (A): -1.081 -0.078 -2.595 -2.877 -1.526 0.323 RESID 44 (L): -4.462 -0.196 -4.328 -1.922 -1.017 -0.364 RESID 45 (A): -1.273 0.346 ----- -3.548 -1.808 -1.260 RESID 46 (P): ----- -0.182 ----- -2.567 -3.331 ----- RESID 47 (Y): -2.753 -0.212 ----- -1.769 -0.703 0.088 RESID 48 (A): -1.337 -0.396 -3.309 -1.669 -1.944 0.733 RESID 49 (V): 2.111 -0.565 -2.105 -1.945 -2.875 -0.149 RESID 50 (L): 6.072 -0.266 -2.467 -3.422 -1.012 0.106 RESID 51 (S): 1.797 -0.151 -2.294 -3.244 -2.596 0.185 RESID 52 (S): 0.968 0.102 -2.304 -2.128 -3.152 0.478 RESID 53 (S): -2.006 0.056 ----- -2.398 -2.844 -0.078 RESID 54 (N): -1.825 0.321 -5.170 -3.119 0.077 0.161 RESID 55 (V): -2.973 0.402 -3.345 -2.712 1.135 0.138 RESID 56 (R): -2.544 0.400 -3.148 -2.799 0.230 0.597 RESID 57 (V): -2.083 0.026 -3.201 -4.072 -1.638 0.716 RESID 58 (I): -1.093 -0.026 -2.412 -2.511 -5.096 -0.803 RESID 59 (K): 4.895 -0.220 -2.421 -2.204 -3.562 0.531 RESID 60 (D): 2.257 -0.050 -2.249 -4.390 -1.969 -0.105 RESID 61 (K): 6.441 -0.356 -3.390 -1.863 -3.175 0.313 RESID 62 (Q): -2.283 0.068 -1.610 -2.400 -2.782 -0.396 RESID 63 (T): -0.200 -0.304 ----- -0.648 -3.230 0.563 RESID 64 (Q): -4.182 -0.758 -2.743 -0.058 -4.790 -0.246 RESID 65 (L): -1.781 -0.092 -1.809 -2.583 -4.158 0.413 RESID 66 (N): -1.496 -0.077 -4.497 -1.986 -2.444 0.623 RESID 67 (R): -5.990 -0.135 ----- -3.862 -2.041 -0.171 RESID 68 (G): 1.305 ----- ----- -2.156 ----- 0.864 RESID 69 (F): -1.395 0.159 -2.740 -3.104 -1.849 -0.605 RESID 70 (A): -0.119 0.478 -2.844 -4.135 -1.041 0.548 RESID 71 (F): -0.617 0.107 -1.434 -3.293 -4.569 0.196 RESID 72 (I): 0.837 0.280 ----- -3.515 -5.047 0.209 RESID 73 (Q): 1.123 0.681 ----- -3.559 -1.841 0.863 RESID 74 (L): 2.617 0.126 ----- -2.653 -1.610 -0.168 RESID 75 (S): ----- -0.290 ----- -2.415 -3.092 ----- RESID 76 (T): -2.442 -0.142 -2.218 -2.305 -2.831 -0.026 RESID 77 (I): -0.306 0.183 -2.365 -4.303 -1.914 -0.138 RESID 78 (E): 0.447 -0.011 -2.183 -3.279 -1.530 -1.024 RESID 79 (A): 0.402 -0.270 -3.894 -2.626 -2.900 0.862 RESID 80 (A): -1.380 -0.076 -1.457 -2.191 -3.208 -0.163 RESID 81 (Q): -0.022 -0.216 ----- -2.015 -3.348 -0.269 RESID 82 (L): -2.443 -0.002 -4.062 -2.787 -2.739 -0.311 RESID 83 (L): -0.768 -0.409 -2.694 -1.741 -3.020 0.740 RESID 84 (Q): -1.563 -0.241 -0.990 -1.594 -3.403 -0.291 RESID 85 (I): 0.579 -0.244 ----- -1.636 -2.723 -0.320 RESID 86 (L): -3.646 -0.309 -0.983 -3.261 -1.914 0.753 RESID 87 (Q): -0.802 -0.244 -2.065 -1.188 -2.949 0.161 RESID 88 (A): -1.807 -0.150 -1.793 -3.358 -3.157 -0.906 RESID 89 (L): 1.545 -0.781 0.140 -0.010 -3.808 -0.697 RESID 90 (H): 4.556 -0.614 ----- -3.388 -2.076 0.265 RESID 91 (P): ----- -0.309 ----- -1.420 -2.519 ----- RESID 92 (P): ----- 0.297 ----- -3.432 -1.876 ----- RESID 93 (L): 0.097 -0.489 ----- -0.861 -0.258 0.478 RESID 94 (T): ----- 1.056 ----- -6.843 0.034 ----- RESID 95 (I): -7.504 -0.170 ----- -1.803 -2.297 0.370 RESID 96 (D): 4.949 0.001 ----- -2.892 -3.102 0.764 RESID 97 (G): -0.572 ----- -3.437 -2.252 ----- 0.394 RESID 98 (K): -1.513 0.050 -2.726 -5.515 -2.497 -0.758 RESID 99 (T): 7.265 -0.286 -2.392 -0.044 -4.407 0.344 RESID 100 (I): 3.903 0.069 -3.566 -5.788 -3.190 -0.142 RESID 101 (N): 2.573 -0.107 -2.394 -1.517 -3.860 -0.519 RESID 102 (V): 1.847 0.498 1.281 -2.722 -1.960 0.114 RESID 103 (E): -4.834 -0.066 ----- -3.696 -2.960 -0.010 RESID 104 (F): -0.425 0.058 -1.239 -1.672 -3.676 0.141 RESID 105 (A): -2.131 -0.473 -2.762 -2.373 -1.308 -0.010 RESID 106 (K): 1.214 -0.464 -2.596 -2.828 -2.621 0.698 RESID 107 (G): 3.984 ----- -2.113 -1.873 ----- 0.807 RESID 108 (S): 0.110 -0.260 -1.451 -2.111 ----- -0.152 RESID 109 (K): 0.895 -0.216 -1.743 -2.583 -2.226 -0.141 RESID 110 (R): 8.908 0.094 -0.730 -3.681 0.457 ----- RESID 111 (D): 1.723 -0.383 -0.845 -1.258 -2.498 0.268 RESID 112 (M): ----- -0.490 ----- -2.222 -4.858 ----- RESID 113 (A): 0.358 -0.626 -0.416 -1.983 -4.205 0.092 RESID 114 (S): -1.270 -0.640 ----- -2.638 -3.680 -0.627 RESID 119 (R): 0.264 -0.257 -0.730 -2.267 -0.791 0.200 RESID 120 (I): -2.954 -0.420 -1.768 -1.869 -3.441 -0.127 RESID 121 (S): -0.524 -0.247 -3.077 -2.288 -3.058 -0.147 RESID 123 (A): -0.464 -0.271 ----- 6.125 ----- 0.030 RESID 124 (S): 8.596 -0.737 ----- -2.385 -4.859 0.193 RESID 125 (V): 1.684 -0.836 -0.718 -1.930 -3.974 -0.714 RESID 126 (A): 0.361 -0.840 -0.630 -1.779 -4.673 -0.503 RESID 127 (S): 0.446 -0.231 -2.141 -2.589 -4.926 -0.580 RESID 128 (T): 1.195 ----- -1.018 -1.778 ----- -0.027 RESID 129 (A): 1.078 -0.823 -1.066 -1.675 -4.408 -0.441 RESID 130 (I): 2.749 -0.947 -2.407 -2.521 -2.926 -1.894 DATA CS_STAT_INFO N RMS: 2.954 ppm Count: 110 Average Difference: -0.175 +/- 2.963 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 109 Average Difference: 0.180 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 2.331 ppm Count: 78 Average Difference: 2.022 +/- 1.167 ppm DATA CS_STAT_INFO CA RMS: 2.753 ppm Count: 117 Average Difference: 2.385 +/- 1.381 ppm DATA CS_STAT_INFO CB RMS: 3.302 ppm Count: 107 Average Difference: 2.817 +/- 1.731 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 109 Average Difference: -0.022 +/- 0.550 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.117 110.117 107.519 2.598 RESID 4 (G): C 171.413 171.413 174.152 -2.739 RESID 4 (G): CA 42.667 42.667 44.442 -1.775 RESID 4 (G): H 8.391 8.391 7.928 0.463 RESID 5 (V): N 119.501 119.501 119.921 -0.420 RESID 5 (V): HA 4.018 4.018 4.191 -0.173 RESID 5 (V): C 173.738 173.738 175.732 -1.994 RESID 5 (V): CA 59.923 59.923 62.319 -2.396 RESID 5 (V): CB 30.111 30.111 32.745 -2.634 RESID 5 (V): H 7.951 7.951 8.152 -0.201 RESID 6 (L): N 125.484 125.484 125.838 -0.354 RESID 6 (L): HA 4.280 4.280 4.654 -0.374 RESID 6 (L): C 174.708 174.708 175.827 -1.119 RESID 6 (L): CA 52.535 52.535 54.701 -2.166 RESID 6 (L): CB 39.586 39.586 41.732 -2.146 RESID 6 (L): H 8.248 8.248 8.545 -0.297 RESID 7 (A): N 124.939 124.939 126.793 -1.854 RESID 7 (A): HA 4.234 4.234 4.743 -0.509 RESID 7 (A): C 174.865 174.865 175.897 -1.032 RESID 7 (A): CA 50.136 50.136 51.938 -1.802 RESID 7 (A): CB 16.500 16.500 20.446 -3.946 RESID 7 (A): H 8.241 8.241 8.374 -0.134 RESID 8 (S): N 117.901 117.901 115.055 2.846 RESID 8 (S): HA 4.377 4.377 4.936 -0.559 RESID 8 (S): C 172.221 172.221 172.708 -0.487 RESID 8 (S): CA 56.008 56.008 58.283 -2.275 RESID 8 (S): CB 61.008 61.008 64.573 -3.565 RESID 8 (S): H 8.347 8.347 8.959 -0.612 RESID 9 (Q): N 122.019 122.019 119.601 2.418 RESID 9 (Q): HA 4.302 4.302 5.184 -0.882 RESID 9 (Q): C 173.160 173.160 173.609 -0.449 RESID 9 (Q): CA 53.470 53.470 54.360 -0.890 RESID 9 (Q): CB 26.663 26.663 31.099 -4.436 RESID 9 (Q): H 8.240 8.240 8.660 -0.420 RESID 10 (A): N 124.490 124.490 125.622 -1.132 RESID 10 (A): HA 4.238 4.238 4.576 -0.338 RESID 10 (A): C 175.142 175.142 175.667 -0.525 RESID 10 (A): CA 50.121 50.121 51.843 -1.722 RESID 10 (A): CB 16.322 16.322 20.270 -3.948 RESID 10 (A): H 8.132 8.132 8.461 -0.329 RESID 11 (L): N 120.785 120.785 122.790 -2.005 RESID 11 (L): HA 4.278 4.278 4.731 -0.453 RESID 11 (L): C 174.929 174.929 176.541 -1.612 RESID 11 (L): CA 52.612 52.612 55.395 -2.783 RESID 11 (L): CB 39.647 39.647 43.712 -4.065 RESID 11 (L): H 8.088 8.088 8.429 -0.341 RESID 12 (S): N 116.121 116.121 117.873 -1.752 RESID 12 (S): C 171.977 171.977 173.400 -1.423 RESID 12 (S): CA 55.621 55.621 58.649 -3.028 RESID 12 (S): CB 56.041 56.041 63.486 -7.445 RESID 12 (S): H 8.170 8.170 8.378 -0.208 RESID 13 (Q): N 122.139 122.139 121.680 0.459 RESID 13 (Q): HA 4.312 4.312 4.494 -0.182 RESID 13 (Q): CA 54.059 54.059 55.907 -1.849 RESID 13 (Q): H 8.368 8.368 8.310 0.058 RESID 14 (G): N 109.259 109.259 109.984 -0.725 RESID 14 (G): CA 42.970 42.970 45.022 -2.052 RESID 14 (G): H 8.378 8.378 8.335 0.043 RESID 15 (S): N 115.486 115.486 115.089 0.397 RESID 15 (S): HA 4.378 4.378 4.637 -0.259 RESID 15 (S): CA 55.853 55.853 57.435 -1.582 RESID 15 (S): CB 59.406 59.406 66.057 -6.651 RESID 15 (S): H 8.085 8.085 8.084 0.001 RESID 16 (E): N 120.501 120.501 121.308 -0.807 RESID 16 (E): HA 4.664 4.664 4.866 -0.202 RESID 16 (E): CA 50.628 50.628 53.453 -2.825 RESID 16 (E): CB 36.442 36.442 32.534 3.908 RESID 16 (E): H 8.376 8.376 8.296 0.080 RESID 17 (P): CA 65.700 65.700 62.672 3.028 RESID 22 (A): N 124.130 124.130 123.116 1.014 RESID 22 (A): HA 4.178 4.178 4.648 -0.470 RESID 22 (A): CA 49.746 49.746 52.417 -2.671 RESID 22 (A): CB 16.789 16.789 20.050 -3.261 RESID 22 (A): H 8.096 8.096 8.014 0.082 RESID 23 (N): N 117.516 117.516 117.110 0.406 RESID 23 (N): HA 4.672 4.672 4.698 -0.026 RESID 23 (N): C 171.179 171.179 173.512 -2.333 RESID 23 (N): CA 50.084 50.084 52.803 -2.719 RESID 23 (N): CB 36.737 36.737 39.721 -2.984 RESID 23 (N): H 8.037 8.037 8.567 -0.530 RESID 24 (D): N 118.387 118.387 117.962 0.425 RESID 24 (D): HA 4.676 4.676 4.832 -0.156 RESID 24 (D): CA 50.660 50.660 54.056 -3.396 RESID 24 (D): CB 40.670 40.670 42.794 -2.124 RESID 24 (D): H 8.198 8.198 7.796 0.402 RESID 25 (T): N 114.224 114.224 117.470 -3.246 RESID 25 (T): HA 5.275 5.275 4.594 0.681 RESID 25 (T): CA 59.162 59.162 61.977 -2.815 RESID 25 (T): CB 68.849 68.849 71.676 -2.827 RESID 25 (T): H 8.090 8.090 8.132 -0.042 RESID 26 (I): N 126.637 126.637 125.551 1.086 RESID 26 (I): HA 4.650 4.650 4.293 0.357 RESID 26 (I): C 171.500 171.500 174.844 -3.344 RESID 26 (I): CA 56.930 56.930 60.212 -3.282 RESID 26 (I): CB 38.159 38.159 38.486 -0.327 RESID 26 (I): H 9.314 9.314 8.650 0.664 RESID 27 (I): N 126.764 126.764 123.695 3.069 RESID 27 (I): HA 4.955 4.955 4.904 0.051 RESID 27 (I): C 171.462 171.462 173.851 -2.389 RESID 27 (I): CA 56.909 56.909 59.434 -2.525 RESID 27 (I): CB 38.397 38.397 42.625 -4.228 RESID 27 (I): H 9.280 9.280 7.828 1.452 RESID 28 (L): N 125.666 125.666 124.593 1.073 RESID 28 (L): HA 4.858 4.858 4.782 0.076 RESID 28 (L): C 172.714 172.714 176.114 -3.400 RESID 28 (L): CA 50.153 50.153 52.843 -2.690 RESID 28 (L): CB 39.943 39.943 43.726 -3.783 RESID 28 (L): H 8.791 8.791 8.732 0.059 RESID 29 (R): N 119.656 119.656 119.214 0.442 RESID 29 (R): HA 5.023 5.023 4.945 0.078 RESID 29 (R): C 172.927 172.927 175.897 -2.970 RESID 29 (R): CA 51.933 51.933 55.074 -3.141 RESID 29 (R): CB 31.298 31.298 34.026 -2.728 RESID 29 (R): H 8.742 8.742 8.684 0.058 RESID 30 (N): N 115.104 115.104 116.768 -1.664 RESID 30 (N): HA 4.319 4.319 4.346 -0.027 RESID 30 (N): C 172.025 172.025 174.162 -2.137 RESID 30 (N): CA 51.550 51.550 53.944 -2.394 RESID 30 (N): CB 35.656 35.656 37.740 -2.084 RESID 30 (N): H 8.292 8.292 8.621 -0.329 RESID 31 (L): N 113.394 113.394 119.413 -6.019 RESID 31 (L): HA 3.915 3.915 4.422 -0.507 RESID 31 (L): C 175.815 175.815 177.179 -1.364 RESID 31 (L): CA 52.148 52.148 53.719 -1.571 RESID 31 (L): CB 39.876 39.876 43.249 -3.373 RESID 31 (L): H 7.602 7.602 7.600 0.002 RESID 32 (N): N 123.357 123.357 120.625 2.732 RESID 32 (N): HA 4.476 4.476 4.816 -0.340 RESID 32 (N): CA 48.784 48.784 51.808 -3.024 RESID 32 (N): CB 36.284 36.284 39.711 -3.427 RESID 32 (N): H 9.816 9.816 8.650 1.166 RESID 33 (P): HA 4.339 4.339 4.494 -0.155 RESID 33 (P): CA 61.514 61.514 64.569 -3.055 RESID 33 (P): CB 30.320 30.320 31.747 -1.427 RESID 34 (H): N 111.187 111.187 114.144 -2.957 RESID 34 (H): HA 4.402 4.402 4.848 -0.446 RESID 34 (H): CA 53.125 53.125 54.716 -1.591 RESID 34 (H): CB 25.760 25.760 30.389 -4.629 RESID 34 (H): H 8.856 8.856 8.270 0.586 RESID 35 (S): N 118.219 118.219 117.794 0.425 RESID 35 (S): HA 4.718 4.718 4.409 0.309 RESID 35 (S): CB 60.222 60.222 63.873 -3.651 RESID 35 (S): H 8.262 8.262 7.753 0.509 RESID 36 (T): N 114.157 114.157 113.400 0.757 RESID 36 (T): HA 4.545 4.545 4.700 -0.155 RESID 36 (T): CA 56.508 56.508 60.890 -4.382 RESID 36 (T): CB 70.051 70.051 70.842 -0.791 RESID 36 (T): H 8.451 8.451 8.151 0.300 RESID 37 (M): N 119.815 119.815 120.415 -0.600 RESID 37 (M): HA 3.943 3.943 4.293 -0.350 RESID 37 (M): CA 56.204 56.204 58.643 -2.439 RESID 37 (M): CB 28.959 28.959 32.362 -3.404 RESID 37 (M): H 8.928 8.928 8.778 0.150 RESID 38 (D): N 115.357 115.357 119.100 -3.743 RESID 38 (D): HA 4.301 4.301 4.505 -0.204 RESID 38 (D): CA 54.750 54.750 56.558 -1.808 RESID 38 (D): CB 37.934 37.934 40.029 -2.095 RESID 38 (D): H 8.096 8.096 8.691 -0.595 RESID 39 (S): N 118.933 118.933 116.534 2.399 RESID 39 (S): HA 4.253 4.253 4.162 0.091 RESID 39 (S): C 174.818 174.818 175.835 -1.017 RESID 39 (S): CA 58.767 58.767 61.753 -2.986 RESID 39 (S): CB 61.631 61.631 62.876 -1.245 RESID 39 (S): H 8.088 8.088 7.682 0.406 RESID 40 (I): N 124.376 124.376 120.923 3.453 RESID 40 (I): HA 3.538 3.538 3.852 -0.314 RESID 40 (I): C 174.358 174.358 177.632 -3.274 RESID 40 (I): CA 62.936 62.936 64.112 -1.176 RESID 40 (I): CB 35.725 35.725 38.128 -2.403 RESID 40 (I): H 8.009 8.009 7.416 0.593 RESID 41 (L): N 117.914 117.914 119.834 -1.920 RESID 41 (L): HA 3.818 3.818 3.927 -0.109 RESID 41 (L): C 178.292 178.292 179.153 -0.861 RESID 41 (L): CA 55.496 55.496 57.947 -2.451 RESID 41 (L): CB 38.574 38.574 41.500 -2.926 RESID 41 (L): H 8.574 8.574 7.414 1.160 RESID 42 (G): N 105.053 105.053 102.883 2.170 RESID 42 (G): C 173.318 173.318 173.995 -0.677 RESID 42 (G): CA 44.283 44.283 45.783 -1.500 RESID 42 (G): H 8.207 8.207 8.245 -0.038 RESID 43 (A): N 122.411 122.411 122.066 0.345 RESID 43 (A): HA 4.245 4.245 4.490 -0.245 RESID 43 (A): C 176.200 176.200 177.431 -1.231 RESID 43 (A): CA 51.148 51.148 53.245 -2.097 RESID 43 (A): CB 17.381 17.381 20.150 -2.769 RESID 43 (A): H 7.571 7.571 7.598 -0.027 RESID 44 (L): N 113.121 113.121 118.254 -5.133 RESID 44 (L): HA 4.514 4.514 4.758 -0.244 RESID 44 (L): C 174.187 174.187 178.912 -4.725 RESID 44 (L): CA 52.247 52.247 53.984 -1.738 RESID 44 (L): CB 40.210 40.210 41.102 -0.892 RESID 44 (L): H 7.533 7.533 7.988 -0.455 RESID 45 (A): N 123.574 123.574 125.078 -1.504 RESID 45 (A): HA 4.313 4.313 4.058 0.255 RESID 45 (A): CA 53.187 53.187 56.742 -3.555 RESID 45 (A): CB 14.134 14.134 16.100 -1.966 RESID 45 (A): H 7.398 7.398 8.264 -0.866 RESID 46 (P): HA 4.043 4.043 4.236 -0.193 RESID 46 (P): CA 61.784 61.784 64.188 -2.404 RESID 46 (P): CB 27.999 27.999 31.152 -3.153 RESID 47 (Y): N 114.404 114.404 117.583 -3.179 RESID 47 (Y): HA 4.527 4.527 4.780 -0.253 RESID 47 (Y): CA 54.406 54.406 56.028 -1.622 RESID 47 (Y): CB 37.537 37.537 38.643 -1.106 RESID 47 (Y): H 7.897 7.897 7.671 0.226 RESID 48 (A): N 119.845 119.845 120.858 -1.013 RESID 48 (A): HA 4.360 4.360 4.615 -0.255 RESID 48 (A): C 171.938 171.938 175.616 -3.678 RESID 48 (A): CA 49.129 49.129 51.394 -2.265 RESID 48 (A): CB 19.614 19.614 21.570 -1.956 RESID 48 (A): H 8.083 8.083 7.415 0.668 RESID 49 (V): N 122.528 122.528 120.532 1.996 RESID 49 (V): HA 3.904 3.904 4.467 -0.563 RESID 49 (V): C 172.490 172.490 174.490 -2.000 RESID 49 (V): CA 60.373 60.373 62.372 -1.999 RESID 49 (V): CB 28.257 28.257 32.150 -3.893 RESID 49 (V): H 8.414 8.414 8.406 0.008 RESID 50 (L): N 127.924 127.924 122.989 4.935 RESID 50 (L): HA 4.650 4.650 4.941 -0.291 RESID 50 (L): C 172.488 172.488 175.282 -2.794 RESID 50 (L): CA 50.523 50.523 53.613 -3.090 RESID 50 (L): CB 42.647 42.647 44.654 -2.006 RESID 50 (L): H 7.904 7.904 7.565 0.339 RESID 51 (S): N 114.999 114.999 113.706 1.293 RESID 51 (S): HA 4.783 4.783 4.834 -0.051 RESID 51 (S): C 172.827 172.827 174.785 -1.958 RESID 51 (S): CA 53.708 53.708 57.851 -4.143 RESID 51 (S): CB 63.424 63.424 66.071 -2.647 RESID 51 (S): H 8.623 8.623 8.603 0.020 RESID 52 (S): N 118.355 118.355 113.676 4.679 RESID 52 (S): HA 4.301 4.301 4.265 0.036 RESID 52 (S): C 173.242 173.242 175.559 -2.317 RESID 52 (S): CA 58.709 58.709 60.539 -1.830 RESID 52 (S): CB 59.826 59.826 62.589 -2.763 RESID 52 (S): H 9.117 9.117 8.693 0.424 RESID 53 (S): N 114.926 114.926 116.761 -1.835 RESID 53 (S): HA 4.292 4.292 4.421 -0.129 RESID 53 (S): CA 57.882 57.882 60.312 -2.430 RESID 53 (S): CB 60.220 60.220 63.827 -3.607 RESID 53 (S): H 8.014 8.014 7.509 0.505 RESID 54 (N): N 116.432 116.432 117.718 -1.286 RESID 54 (N): HA 4.914 4.914 4.646 0.268 RESID 54 (N): C 170.744 170.744 175.624 -4.880 RESID 54 (N): CA 52.054 52.054 54.788 -2.734 RESID 54 (N): CB 38.952 38.952 39.133 -0.181 RESID 54 (N): H 7.996 7.996 7.834 0.162 RESID 55 (V): N 118.877 118.877 120.854 -1.977 RESID 55 (V): HA 4.891 4.891 4.293 0.598 RESID 55 (V): C 171.238 171.238 174.843 -3.605 RESID 55 (V): CA 58.709 58.709 62.329 -3.620 RESID 55 (V): CB 31.652 31.652 32.016 -0.364 RESID 55 (V): H 7.421 7.421 7.343 0.078 RESID 56 (R): N 125.757 125.757 127.185 -1.428 RESID 56 (R): HA 4.708 4.708 4.675 0.033 RESID 56 (R): C 172.321 172.321 173.940 -1.619 RESID 56 (R): CA 51.878 51.878 54.607 -2.729 RESID 56 (R): CB 30.211 30.211 34.253 -4.042 RESID 56 (R): H 9.011 9.011 8.859 0.152 RESID 57 (V): N 125.646 125.646 124.010 1.636 RESID 57 (V): HA 3.878 3.878 4.110 -0.232 RESID 57 (V): C 172.129 172.129 174.481 -2.352 RESID 57 (V): CA 59.043 59.043 60.771 -1.728 RESID 57 (V): CB 30.019 30.019 33.252 -3.233 RESID 57 (V): H 8.794 8.794 8.359 0.435 RESID 58 (I): N 127.547 127.547 129.447 -1.900 RESID 58 (I): HA 4.049 4.049 4.155 -0.106 RESID 58 (I): C 172.672 172.672 175.719 -3.047 RESID 58 (I): CA 57.246 57.246 60.591 -3.345 RESID 58 (I): CB 32.839 32.839 37.449 -4.610 RESID 58 (I): H 7.259 7.259 8.041 -0.782 RESID 59 (K): N 127.231 127.231 125.096 2.135 RESID 59 (K): HA 4.532 4.532 4.628 -0.096 RESID 59 (K): C 173.119 173.119 175.706 -2.587 RESID 59 (K): CA 52.444 52.444 55.254 -2.810 RESID 59 (K): CB 32.374 32.374 34.011 -1.637 RESID 59 (K): H 8.571 8.571 8.137 0.434 RESID 60 (D): N 123.232 123.232 120.498 2.734 RESID 60 (D): HA 4.496 4.496 4.695 -0.199 RESID 60 (D): C 174.118 174.118 175.671 -1.553 RESID 60 (D): CA 50.786 50.786 53.709 -2.923 RESID 60 (D): CB 40.058 40.058 42.251 -2.192 RESID 60 (D): H 8.527 8.527 8.721 -0.194 RESID 61 (K): N 125.977 125.977 121.287 4.690 RESID 61 (K): HA 3.918 3.918 4.376 -0.458 RESID 61 (K): C 174.696 174.696 177.220 -2.524 RESID 61 (K): CA 56.017 56.017 57.241 -1.224 RESID 61 (K): CB 29.813 29.813 32.989 -3.176 RESID 61 (K): H 8.770 8.770 8.501 0.269 RESID 62 (Q): N 116.732 116.732 118.449 -1.717 RESID 62 (Q): HA 4.252 4.252 4.166 0.086 RESID 62 (Q): C 174.793 174.793 176.772 -1.979 RESID 62 (Q): CA 55.001 55.001 57.724 -2.723 RESID 62 (Q): CB 26.516 26.516 29.292 -2.776 RESID 62 (Q): H 8.538 8.538 8.407 0.131 RESID 63 (T): N 108.519 108.519 109.518 -0.999 RESID 63 (T): HA 4.265 4.265 4.568 -0.303 RESID 63 (T): CA 59.302 59.302 60.042 -0.740 RESID 63 (T): CB 67.891 67.891 70.992 -3.101 RESID 63 (T): H 7.882 7.882 8.167 -0.285 RESID 64 (Q): N 113.890 113.890 117.981 -4.091 RESID 64 (Q): HA 3.829 3.829 4.620 -0.791 RESID 64 (Q): C 172.129 172.129 175.012 -2.883 RESID 64 (Q): CA 54.560 54.560 54.460 0.100 RESID 64 (Q): CB 23.812 23.812 28.484 -4.672 RESID 64 (Q): H 8.188 8.188 8.462 -0.274 RESID 65 (L): N 119.516 119.516 120.204 -0.688 RESID 65 (L): HA 4.463 4.463 4.582 -0.119 RESID 65 (L): C 174.174 174.174 175.863 -1.689 RESID 65 (L): CA 51.024 51.024 53.250 -2.226 RESID 65 (L): CB 39.608 39.608 44.656 -5.048 RESID 65 (L): H 7.682 7.682 7.380 0.302 RESID 66 (N): N 117.776 117.776 118.091 -0.315 RESID 66 (N): HA 4.958 4.958 4.764 0.194 RESID 66 (N): C 171.913 171.913 176.986 -5.073 RESID 66 (N): CA 50.440 50.440 53.640 -3.200 RESID 66 (N): CB 36.771 36.771 38.748 -1.977 RESID 66 (N): H 8.771 8.771 8.438 0.333 RESID 67 (R): N 117.508 117.508 121.844 -4.336 RESID 67 (R): HA 4.193 4.193 4.311 -0.118 RESID 67 (R): CA 53.615 53.615 57.603 -3.989 RESID 67 (R): CB 28.137 28.137 30.983 -2.846 RESID 67 (R): H 8.313 8.313 8.068 0.245 RESID 68 (G): N 107.904 107.904 106.496 1.408 RESID 68 (G): CA 42.842 42.842 44.661 -1.819 RESID 68 (G): H 9.437 9.437 8.468 0.969 RESID 69 (F): N 113.804 113.804 115.931 -2.127 RESID 69 (F): HA 5.754 5.754 5.233 0.521 RESID 69 (F): C 170.151 170.151 172.436 -2.285 RESID 69 (F): CA 51.625 51.625 55.074 -3.449 RESID 69 (F): CB 39.587 39.587 41.375 -1.788 RESID 69 (F): H 6.750 6.750 7.477 -0.727 RESID 70 (A): N 118.965 118.965 119.533 -0.568 RESID 70 (A): HA 4.807 4.807 4.166 0.641 RESID 70 (A): C 171.693 171.693 174.594 -2.901 RESID 70 (A): CA 47.155 47.155 51.340 -4.186 RESID 70 (A): CB 21.153 21.153 21.864 -0.711 RESID 70 (A): H 8.526 8.526 7.878 0.648 RESID 71 (F): N 117.469 117.469 117.176 0.293 RESID 71 (F): HA 5.537 5.537 5.471 0.066 RESID 71 (F): C 172.630 172.630 174.346 -1.716 RESID 71 (F): CA 52.609 52.609 56.617 -4.008 RESID 71 (F): CB 39.675 39.675 43.965 -4.290 RESID 71 (F): H 8.824 8.824 8.972 -0.148 RESID 72 (I): N 122.867 122.867 117.867 5.000 RESID 72 (I): HA 5.022 5.022 4.822 0.200 RESID 72 (I): CA 56.881 56.881 59.531 -2.650 RESID 72 (I): CB 37.031 37.031 41.810 -4.779 RESID 72 (I): H 9.555 9.555 8.450 1.105 RESID 73 (Q): N 128.422 128.422 119.343 9.079 RESID 73 (Q): HA 5.170 5.170 4.659 0.511 RESID 73 (Q): CA 52.252 52.252 55.107 -2.855 RESID 73 (Q): CB 28.291 28.291 32.078 -3.787 RESID 73 (Q): H 8.964 8.964 8.460 0.504 RESID 74 (L): N 126.707 126.707 121.160 5.547 RESID 74 (L): HA 4.789 4.789 4.504 0.285 RESID 74 (L): CA 50.617 50.617 54.733 -4.116 RESID 74 (L): CB 44.885 44.885 46.340 -1.455 RESID 74 (L): H 8.420 8.420 8.485 -0.065 RESID 75 (S): HA 4.284 4.284 4.802 -0.518 RESID 75 (S): CA 55.390 55.390 57.898 -2.507 RESID 75 (S): CB 61.275 61.275 63.837 -2.562 RESID 76 (T): N 116.193 116.193 114.964 1.229 RESID 76 (T): HA 3.994 3.994 4.083 -0.089 RESID 76 (T): C 174.630 174.630 176.899 -2.269 RESID 76 (T): CA 64.225 64.225 65.799 -1.575 RESID 76 (T): CB 66.003 66.003 68.576 -2.573 RESID 76 (T): H 8.614 8.614 8.652 -0.038 RESID 77 (I): N 120.400 120.400 121.053 -0.653 RESID 77 (I): HA 3.911 3.911 3.839 0.072 RESID 77 (I): C 175.577 175.577 177.449 -1.872 RESID 77 (I): CA 61.264 61.264 64.899 -3.635 RESID 77 (I): CB 35.379 35.379 37.699 -2.320 RESID 77 (I): H 8.044 8.044 8.142 -0.098 RESID 78 (E): N 120.562 120.562 118.379 2.183 RESID 78 (E): HA 4.062 4.062 4.016 0.046 RESID 78 (E): C 176.596 176.596 178.719 -2.123 RESID 78 (E): CA 56.355 56.355 59.331 -2.976 RESID 78 (E): CB 27.668 27.668 28.756 -1.088 RESID 78 (E): H 7.548 7.548 8.184 -0.636 RESID 79 (A): N 122.789 122.789 121.877 0.912 RESID 79 (A): HA 3.923 3.923 4.112 -0.189 RESID 79 (A): C 175.736 175.736 179.034 -3.298 RESID 79 (A): CA 52.649 52.649 55.039 -2.390 RESID 79 (A): CB 15.305 15.305 18.426 -3.121 RESID 79 (A): H 9.279 9.279 8.488 0.791 RESID 80 (A): N 118.643 118.643 119.285 -0.642 RESID 80 (A): HA 4.001 4.001 4.397 -0.396 RESID 80 (A): C 177.943 177.943 178.623 -0.680 RESID 80 (A): CA 52.521 52.521 54.282 -1.761 RESID 80 (A): CB 15.281 15.281 18.630 -3.349 RESID 80 (A): H 7.688 7.688 7.801 -0.113 RESID 81 (Q): N 116.877 116.877 116.939 -0.062 RESID 81 (Q): HA 4.015 4.015 4.426 -0.411 RESID 81 (Q): CA 55.760 55.760 56.232 -0.472 RESID 81 (Q): CB 25.786 25.786 28.917 -3.131 RESID 81 (Q): H 7.593 7.593 7.732 -0.139 RESID 82 (L): N 119.946 119.946 123.214 -3.268 RESID 82 (L): HA 4.121 4.121 3.975 0.146 RESID 82 (L): C 175.358 175.358 178.385 -3.027 RESID 82 (L): CA 54.781 54.781 58.057 -3.276 RESID 82 (L): CB 38.240 38.240 41.884 -3.644 RESID 82 (L): H 8.258 8.258 8.342 -0.084 RESID 83 (L): N 119.288 119.288 118.612 0.676 RESID 83 (L): HA 3.585 3.585 3.852 -0.267 RESID 83 (L): C 175.365 175.365 178.323 -2.958 RESID 83 (L): CA 56.142 56.142 57.793 -1.651 RESID 83 (L): CB 38.875 38.875 41.530 -2.655 RESID 83 (L): H 8.407 8.407 7.597 0.810 RESID 84 (Q): N 115.391 115.391 118.069 -2.678 RESID 84 (Q): HA 3.878 3.878 3.987 -0.109 RESID 84 (Q): C 176.472 176.472 179.006 -2.534 RESID 84 (Q): CA 56.142 56.142 58.750 -2.608 RESID 84 (Q): CB 25.733 25.733 28.572 -2.839 RESID 84 (Q): H 7.347 7.347 7.548 -0.201 RESID 85 (I): N 119.593 119.593 121.163 -1.570 RESID 85 (I): HA 3.607 3.607 3.634 -0.027 RESID 85 (I): CA 61.779 61.779 64.344 -2.565 RESID 85 (I): CB 35.948 35.948 37.590 -1.642 RESID 85 (I): H 7.650 7.650 7.258 0.393 RESID 86 (L): N 116.537 116.537 119.024 -2.487 RESID 86 (L): HA 3.757 3.757 4.007 -0.250 RESID 86 (L): C 177.610 177.610 178.751 -1.141 RESID 86 (L): CA 54.521 54.521 57.965 -3.444 RESID 86 (L): CB 39.226 39.226 41.383 -2.157 RESID 86 (L): H 8.410 8.410 8.311 0.099 RESID 87 (Q): N 115.959 115.959 117.401 -1.442 RESID 87 (Q): HA 4.009 4.009 4.132 -0.123 RESID 87 (Q): C 174.156 174.156 176.396 -2.240 RESID 87 (Q): CA 55.735 55.735 57.274 -1.539 RESID 87 (Q): CB 25.516 25.516 28.157 -2.640 RESID 87 (Q): H 8.406 8.406 7.535 0.871 RESID 88 (A): N 120.044 120.044 120.725 -0.681 RESID 88 (A): HA 4.338 4.338 4.492 -0.154 RESID 88 (A): C 174.373 174.373 176.180 -1.807 RESID 88 (A): CA 48.933 48.933 52.254 -3.321 RESID 88 (A): CB 16.681 16.681 20.117 -3.436 RESID 88 (A): H 7.110 7.110 7.691 -0.581 RESID 89 (L): N 119.696 119.696 117.823 1.873 RESID 89 (L): HA 3.929 3.929 4.784 -0.855 RESID 89 (L): C 175.387 175.387 174.444 0.943 RESID 89 (L): CA 53.364 53.364 54.090 -0.726 RESID 89 (L): CB 39.775 39.775 44.542 -4.767 RESID 89 (L): H 6.693 6.693 7.432 -0.739 RESID 90 (H): N 120.136 120.136 115.538 4.598 RESID 90 (H): HA 4.419 4.419 4.998 -0.579 RESID 90 (H): CA 50.226 50.226 53.292 -3.066 RESID 90 (H): CB 27.853 27.853 30.072 -2.219 RESID 90 (H): H 8.299 8.299 8.060 0.239 RESID 91 (P): HA 4.367 4.367 4.825 -0.458 RESID 91 (P): CA 60.550 60.550 61.701 -1.151 RESID 91 (P): CB 29.416 29.416 31.679 -2.263 RESID 92 (P): HA 4.815 4.815 4.365 0.450 RESID 92 (P): CA 59.812 59.812 64.413 -4.601 RESID 92 (P): CB 30.119 30.119 32.258 -2.139 RESID 93 (L): N 121.469 121.469 121.895 -0.426 RESID 93 (L): HA 3.954 3.954 4.295 -0.341 RESID 93 (L): CA 53.500 53.500 55.275 -1.775 RESID 93 (L): CB 39.889 39.889 40.750 -0.861 RESID 93 (L): H 8.404 8.404 8.103 0.301 RESID 94 (T): HA 5.276 5.276 4.625 0.651 RESID 94 (T): CA 57.077 57.077 61.636 -4.559 RESID 94 (T): CB 69.076 69.076 70.625 -1.549 RESID 95 (I): N 121.239 121.239 121.312 -0.073 RESID 95 (I): HA 4.184 4.184 4.405 -0.221 RESID 95 (I): CA 58.054 58.054 60.534 -2.480 RESID 95 (I): CB 37.534 37.534 41.396 -3.862 RESID 95 (I): H 8.317 8.317 8.243 0.074 RESID 96 (D): N 130.909 130.909 127.138 3.771 RESID 96 (D): HA 4.292 4.292 4.313 -0.021 RESID 96 (D): CA 53.001 53.001 56.438 -3.437 RESID 96 (D): CB 37.114 37.114 40.720 -3.606 RESID 96 (D): H 9.837 9.837 9.145 0.692 RESID 97 (G): N 102.578 102.578 108.316 -5.738 RESID 97 (G): C 170.992 170.992 173.636 -2.644 RESID 97 (G): CA 42.754 42.754 44.851 -2.097 RESID 97 (G): H 8.638 8.638 8.195 0.443 RESID 98 (K): N 120.330 120.330 120.036 0.294 RESID 98 (K): HA 4.629 4.629 4.977 -0.348 RESID 98 (K): C 172.675 172.675 174.862 -2.187 RESID 98 (K): CA 50.304 50.304 53.760 -3.456 RESID 98 (K): CB 31.136 31.136 34.737 -3.601 RESID 98 (K): H 7.440 7.440 7.830 -0.390 RESID 99 (T): N 119.612 119.612 110.889 8.723 RESID 99 (T): HA 4.356 4.356 4.653 -0.297 RESID 99 (T): C 171.511 171.511 173.118 -1.607 RESID 99 (T): CA 60.382 60.382 59.623 0.759 RESID 99 (T): CB 65.967 65.967 71.576 -5.609 RESID 99 (T): H 8.626 8.626 8.249 0.377 RESID 100 (I): N 129.389 129.389 120.301 9.088 RESID 100 (I): HA 4.358 4.358 4.439 -0.081 RESID 100 (I): C 172.710 172.710 175.459 -2.749 RESID 100 (I): CA 55.202 55.202 59.306 -4.104 RESID 100 (I): CB 34.925 34.925 37.030 -2.105 RESID 100 (I): H 8.463 8.463 8.444 0.019 RESID 101 (N): N 123.767 123.767 125.770 -2.003 RESID 101 (N): HA 4.904 4.904 4.640 0.264 RESID 101 (N): C 170.860 170.860 174.130 -3.270 RESID 101 (N): CA 49.884 49.884 53.980 -4.096 RESID 101 (N): CB 38.364 38.364 39.762 -1.398 RESID 101 (N): H 7.878 7.878 7.997 -0.119 RESID 102 (V): N 122.207 122.207 119.725 2.482 RESID 102 (V): HA 4.933 4.933 4.266 0.667 RESID 102 (V): C 175.222 175.222 174.489 0.733 RESID 102 (V): CA 57.981 57.981 61.702 -3.721 RESID 102 (V): CB 31.183 31.183 32.966 -1.783 RESID 102 (V): H 8.503 8.503 8.288 0.215 RESID 103 (E): N 124.079 124.079 127.497 -3.418 RESID 103 (E): HA 4.557 4.557 4.648 -0.091 RESID 103 (E): CA 51.772 51.772 55.258 -3.486 RESID 103 (E): CB 31.226 31.226 33.949 -2.723 RESID 103 (E): H 8.627 8.627 8.638 -0.011 RESID 104 (F): N 121.287 121.287 118.062 3.225 RESID 104 (F): HA 5.047 5.047 5.603 -0.556 RESID 104 (F): C 173.023 173.023 174.093 -1.070 RESID 104 (F): CA 55.305 55.305 54.337 0.968 RESID 104 (F): CB 38.342 38.342 41.830 -3.488 RESID 104 (F): H 8.778 8.778 8.686 0.092 RESID 105 (A): N 127.703 127.703 122.138 5.565 RESID 105 (A): HA 4.278 4.278 4.495 -0.217 RESID 105 (A): C 172.939 172.939 175.912 -2.973 RESID 105 (A): CA 48.936 48.936 51.897 -2.961 RESID 105 (A): CB 17.822 17.822 19.553 -1.731 RESID 105 (A): H 8.630 8.630 8.864 -0.234 RESID 106 (K): N 121.259 121.259 119.119 2.140 RESID 106 (K): HA 4.211 4.211 4.192 0.019 RESID 106 (K): C 174.939 174.939 176.251 -1.312 RESID 106 (K): CA 52.995 52.995 55.818 -2.823 RESID 106 (K): CB 30.290 30.290 32.060 -1.770 RESID 106 (K): H 8.289 8.289 7.353 0.936 RESID 107 (G): N 111.965 111.965 107.285 4.680 RESID 107 (G): C 171.215 171.215 173.000 -1.785 RESID 107 (G): CA 42.651 42.651 44.290 -1.639 RESID 107 (G): H 8.921 8.921 7.946 0.975 RESID 108 (S): N 114.479 114.479 113.006 1.473 RESID 108 (S): HA 4.294 4.294 4.734 -0.440 RESID 108 (S): C 172.040 172.040 174.161 -2.121 RESID 108 (S): CA 55.336 55.336 57.511 -2.175 RESID 108 (S): H 8.197 8.197 8.240 -0.043 RESID 109 (K): N 123.374 123.374 118.595 4.779 RESID 109 (K): HA 4.198 4.198 4.278 -0.080 RESID 109 (K): C 173.967 173.967 175.394 -1.427 RESID 109 (K): CA 53.730 53.730 56.577 -2.847 RESID 109 (K): CB 30.137 30.137 32.486 -2.349 RESID 109 (K): H 8.306 8.306 8.439 -0.133 RESID 110 (R): N 134.189 134.189 117.416 16.773 RESID 110 (R): HA 4.542 4.542 4.595 -0.053 RESID 110 (R): C 173.119 173.119 174.645 -1.526 RESID 110 (R): CA 52.474 52.474 55.258 -2.784 RESID 110 (R): CB 32.296 32.296 32.079 0.217 RESID 111 (D): N 123.210 123.210 119.928 3.282 RESID 111 (D): HA 4.519 4.519 4.725 -0.206 RESID 111 (D): C 174.187 174.187 174.247 -0.060 RESID 111 (D): CA 52.307 52.307 53.246 -0.939 RESID 111 (D): CB 40.206 40.206 43.856 -3.650 RESID 111 (D): H 8.523 8.523 8.473 0.050 RESID 112 (M): HA 4.330 4.330 5.043 -0.713 RESID 112 (M): CA 53.074 53.074 54.169 -1.095 RESID 112 (M): CB 30.057 30.057 34.641 -4.584 RESID 113 (A): N 124.061 124.061 128.192 -4.131 RESID 113 (A): HA 4.229 4.229 4.680 -0.451 RESID 113 (A): C 175.243 175.243 174.770 0.473 RESID 113 (A): CA 49.967 49.967 51.731 -1.764 RESID 113 (A): CB 16.436 16.436 21.393 -4.957 RESID 113 (A): H 8.214 8.214 8.316 -0.102 RESID 114 (S): N 114.286 114.286 113.753 0.533 RESID 114 (S): HA 4.376 4.376 5.010 -0.633 RESID 114 (S): CA 55.596 55.596 57.349 -1.753 RESID 114 (S): CB 61.009 61.009 65.127 -4.118 RESID 114 (S): H 8.124 8.124 8.403 -0.279 RESID 119 (R): N 122.813 122.813 125.922 -3.109 RESID 119 (R): HA 4.294 4.294 4.549 -0.255 RESID 119 (R): C 173.654 173.654 174.232 -0.578 RESID 119 (R): CA 53.701 53.701 56.274 -2.573 RESID 119 (R): CB 28.140 28.140 29.703 -1.563 RESID 119 (R): H 8.246 8.246 8.634 -0.388 RESID 120 (I): N 121.624 121.624 125.193 -3.569 RESID 120 (I): HA 4.099 4.099 4.424 -0.325 RESID 120 (I): C 173.651 173.651 175.398 -1.747 RESID 120 (I): CA 58.593 58.593 60.879 -2.286 RESID 120 (I): CB 36.091 36.091 39.990 -3.899 RESID 120 (I): H 8.084 8.084 8.199 -0.115 RESID 121 (S): N 119.953 119.953 121.138 -1.185 RESID 121 (S): HA 4.378 4.378 4.672 -0.294 RESID 121 (S): C 170.780 170.780 174.538 -3.758 RESID 121 (S): CA 55.506 55.506 57.443 -1.937 RESID 121 (S): CB 61.571 61.571 65.061 -3.490 RESID 121 (S): H 8.300 8.300 8.237 0.063 RESID 123 (A): N 119.892 119.892 122.797 -2.905 RESID 123 (A): HA 4.102 4.102 4.446 -0.344 RESID 123 (A): CA 58.473 58.473 52.279 6.194 RESID 123 (A): H 8.305 8.305 8.255 0.050 RESID 124 (S): N 122.264 122.264 113.504 8.760 RESID 124 (S): HA 4.384 4.384 4.827 -0.443 RESID 124 (S): CA 55.632 55.632 58.043 -2.411 RESID 124 (S): CB 60.925 60.925 64.228 -3.303 RESID 124 (S): H 8.353 8.353 7.992 0.361 RESID 125 (V): N 121.433 121.433 120.493 0.940 RESID 125 (V): HA 4.073 4.073 4.357 -0.284 RESID 125 (V): C 173.240 173.240 174.257 -1.017 RESID 125 (V): CA 59.588 59.588 62.451 -2.863 RESID 125 (V): CB 30.198 30.198 34.019 -3.821 RESID 125 (V): H 8.014 8.014 8.081 -0.067 RESID 126 (A): N 127.185 127.185 129.882 -2.697 RESID 126 (A): HA 4.278 4.278 4.777 -0.499 RESID 126 (A): C 175.118 175.118 175.935 -0.817 RESID 126 (A): CA 49.919 49.919 52.209 -2.290 RESID 126 (A): CB 16.532 16.532 19.597 -3.065 RESID 126 (A): H 8.277 8.277 8.352 -0.075 RESID 127 (S): N 115.148 115.148 116.139 -0.991 RESID 127 (S): HA 4.420 4.420 4.521 -0.101 RESID 127 (S): C 172.168 172.168 174.631 -2.463 RESID 127 (S): CA 55.770 55.770 58.499 -2.729 RESID 127 (S): CB 58.992 58.992 63.750 -4.758 RESID 127 (S): H 8.249 8.249 8.759 -0.510 RESID 128 (T): N 115.498 115.498 116.054 -0.556 RESID 128 (T): C 171.392 171.392 174.050 -2.658 RESID 128 (T): CA 59.083 59.083 62.365 -3.282 RESID 128 (T): H 8.050 8.050 7.945 0.105 RESID 129 (A): N 126.543 126.543 125.793 0.750 RESID 129 (A): HA 4.236 4.236 5.151 -0.915 RESID 129 (A): C 174.650 174.650 176.506 -1.856 RESID 129 (A): CA 49.794 49.794 51.140 -1.346 RESID 129 (A): CB 16.538 16.538 21.008 -4.470 RESID 129 (A): H 8.160 8.160 8.932 -0.772 RESID 130 (I): N 120.371 120.371 116.198 4.173 RESID 130 (I): HA 4.099 4.099 5.145 -1.046 RESID 130 (I): C 173.651 173.651 175.822 -2.171 RESID 130 (I): CA 58.513 58.513 60.064 -1.551 RESID 130 (I): CB 36.091 36.091 40.179 -4.088 RESID 130 (I): H 8.043 8.043 8.927 -0.884 N HA C CA CB H RESID 5 (V): -0.420 -0.173 -1.994 -2.396 -2.634 -0.201 RESID 6 (L): -0.354 -0.374 -1.119 -2.166 -2.146 -0.297 RESID 7 (A): -1.854 -0.509 -1.032 -1.802 -3.946 -0.134 RESID 8 (S): 2.846 -0.559 -0.487 -2.275 -3.565 -0.612 RESID 9 (Q): 2.418 -0.882 -0.449 -0.890 -4.436 -0.420 RESID 10 (A): -1.132 -0.338 -0.525 -1.722 -3.948 -0.329 RESID 11 (L): -2.005 -0.453 -1.612 -2.783 -4.065 -0.341 RESID 12 (S): -1.752 ----- -1.423 -3.028 -7.445 -0.208 RESID 13 (Q): 0.459 -0.182 ----- -1.849 ----- 0.058 RESID 14 (G): -0.725 ----- ----- -2.052 ----- 0.043 RESID 15 (S): 0.397 -0.259 ----- -1.582 -6.651 0.001 RESID 16 (E): -0.807 -0.202 ----- -2.825 3.908 0.080 RESID 17 (P): ----- ----- ----- 3.028 ----- ----- RESID 22 (A): 1.014 -0.470 ----- -2.671 -3.261 0.082 RESID 23 (N): 0.406 -0.026 -2.333 -2.719 -2.984 -0.530 RESID 24 (D): 0.425 -0.156 ----- -3.396 -2.124 0.402 RESID 25 (T): -3.246 0.681 ----- -2.815 -2.827 -0.042 RESID 26 (I): 1.086 0.357 -3.344 -3.282 -0.327 0.664 RESID 27 (I): 3.069 0.051 -2.389 -2.525 -4.228 1.452 RESID 28 (L): 1.073 0.076 -3.400 -2.690 -3.783 0.059 RESID 29 (R): 0.442 0.078 -2.970 -3.141 -2.728 0.058 RESID 30 (N): -1.664 -0.027 -2.137 -2.394 -2.084 -0.329 RESID 31 (L): -6.019 -0.507 -1.364 -1.571 -3.373 0.002 RESID 32 (N): 2.732 -0.340 ----- -3.024 -3.427 1.166 RESID 33 (P): ----- -0.155 ----- -3.055 -1.427 ----- RESID 34 (H): -2.957 -0.446 ----- -1.591 -4.629 0.586 RESID 35 (S): 0.425 0.309 ----- ----- -3.651 0.509 RESID 36 (T): 0.757 -0.155 ----- -4.382 -0.791 0.300 RESID 37 (M): -0.600 -0.350 ----- -2.439 -3.404 0.150 RESID 38 (D): -3.743 -0.204 ----- -1.808 -2.095 -0.595 RESID 39 (S): 2.399 0.091 -1.017 -2.986 -1.245 0.406 RESID 40 (I): 3.453 -0.314 -3.274 -1.176 -2.403 0.593 RESID 41 (L): -1.920 -0.109 -0.861 -2.451 -2.926 1.160 RESID 42 (G): 2.170 ----- -0.677 -1.500 ----- -0.038 RESID 43 (A): 0.345 -0.245 -1.231 -2.097 -2.769 -0.027 RESID 44 (L): -5.133 -0.244 -4.725 -1.738 -0.892 -0.455 RESID 45 (A): -1.504 0.255 ----- -3.555 -1.966 -0.866 RESID 46 (P): ----- -0.193 ----- -2.404 -3.153 ----- RESID 47 (Y): -3.179 -0.253 ----- -1.622 -1.106 0.226 RESID 48 (A): -1.013 -0.255 -3.678 -2.265 -1.956 0.668 RESID 49 (V): 1.996 -0.563 -2.000 -1.999 -3.893 0.008 RESID 50 (L): 4.935 -0.291 -2.794 -3.090 -2.006 0.339 RESID 51 (S): 1.293 -0.051 -1.958 -4.143 -2.647 0.020 RESID 52 (S): 4.679 0.036 -2.317 -1.830 -2.763 0.424 RESID 53 (S): -1.835 -0.129 ----- -2.430 -3.607 0.505 RESID 54 (N): -1.286 0.268 -4.880 -2.734 -0.181 0.162 RESID 55 (V): -1.977 0.598 -3.605 -3.620 -0.364 0.078 RESID 56 (R): -1.428 0.033 -1.619 -2.729 -4.042 0.152 RESID 57 (V): 1.636 -0.232 -2.352 -1.728 -3.233 0.435 RESID 58 (I): -1.900 -0.106 -3.047 -3.345 -4.610 -0.782 RESID 59 (K): 2.135 -0.096 -2.587 -2.810 -1.637 0.434 RESID 60 (D): 2.734 -0.199 -1.553 -2.923 -2.192 -0.194 RESID 61 (K): 4.690 -0.458 -2.524 -1.224 -3.176 0.269 RESID 62 (Q): -1.717 0.086 -1.979 -2.723 -2.776 0.131 RESID 63 (T): -0.999 -0.303 ----- -0.740 -3.101 -0.285 RESID 64 (Q): -4.091 -0.791 -2.883 0.100 -4.672 -0.274 RESID 65 (L): -0.688 -0.119 -1.689 -2.226 -5.048 0.302 RESID 66 (N): -0.315 0.194 -5.073 -3.200 -1.977 0.333 RESID 67 (R): -4.336 -0.118 ----- -3.989 -2.846 0.245 RESID 68 (G): 1.408 ----- ----- -1.819 ----- 0.969 RESID 69 (F): -2.127 0.521 -2.285 -3.449 -1.788 -0.727 RESID 70 (A): -0.568 0.641 -2.901 -4.186 -0.711 0.648 RESID 71 (F): 0.293 0.066 -1.716 -4.008 -4.290 -0.148 RESID 72 (I): 5.000 0.200 ----- -2.650 -4.779 1.105 RESID 73 (Q): 9.079 0.511 ----- -2.855 -3.787 0.504 RESID 74 (L): 5.547 0.285 ----- -4.116 -1.455 -0.065 RESID 75 (S): ----- -0.518 ----- -2.507 -2.562 ----- RESID 76 (T): 1.229 -0.089 -2.269 -1.575 -2.573 -0.038 RESID 77 (I): -0.653 0.072 -1.872 -3.635 -2.320 -0.098 RESID 78 (E): 2.183 0.046 -2.123 -2.976 -1.088 -0.636 RESID 79 (A): 0.912 -0.189 -3.298 -2.390 -3.121 0.791 RESID 80 (A): -0.642 -0.396 -0.680 -1.761 -3.349 -0.113 RESID 81 (Q): -0.062 -0.411 ----- -0.472 -3.131 -0.139 RESID 82 (L): -3.268 0.146 -3.027 -3.276 -3.644 -0.084 RESID 83 (L): 0.676 -0.267 -2.958 -1.651 -2.655 0.810 RESID 84 (Q): -2.678 -0.109 -2.534 -2.608 -2.839 -0.201 RESID 85 (I): -1.570 -0.027 ----- -2.565 -1.642 0.393 RESID 86 (L): -2.487 -0.250 -1.141 -3.444 -2.157 0.099 RESID 87 (Q): -1.442 -0.123 -2.240 -1.539 -2.640 0.871 RESID 88 (A): -0.681 -0.154 -1.807 -3.321 -3.436 -0.581 RESID 89 (L): 1.873 -0.855 0.943 -0.726 -4.767 -0.739 RESID 90 (H): 4.598 -0.579 ----- -3.066 -2.219 0.239 RESID 91 (P): ----- -0.458 ----- -1.151 -2.263 ----- RESID 92 (P): ----- 0.450 ----- -4.601 -2.139 ----- RESID 93 (L): -0.426 -0.341 ----- -1.775 -0.861 0.301 RESID 94 (T): ----- 0.651 ----- -4.559 -1.549 ----- RESID 95 (I): -0.073 -0.221 ----- -2.480 -3.862 0.074 RESID 96 (D): 3.771 -0.021 ----- -3.437 -3.606 0.692 RESID 97 (G): -5.738 ----- -2.644 -2.097 ----- 0.443 RESID 98 (K): 0.294 -0.348 -2.187 -3.456 -3.601 -0.390 RESID 99 (T): 8.723 -0.297 -1.607 0.759 -5.609 0.377 RESID 100 (I): 9.088 -0.081 -2.749 -4.104 -2.105 0.019 RESID 101 (N): -2.003 0.264 -3.270 -4.096 -1.398 -0.119 RESID 102 (V): 2.482 0.667 0.733 -3.721 -1.783 0.215 RESID 103 (E): -3.418 -0.091 ----- -3.486 -2.723 -0.011 RESID 104 (F): 3.225 -0.556 -1.070 0.968 -3.488 0.092 RESID 105 (A): 5.565 -0.217 -2.973 -2.961 -1.731 -0.234 RESID 106 (K): 2.140 0.019 -1.312 -2.823 -1.770 0.936 RESID 107 (G): 4.680 ----- -1.785 -1.639 ----- 0.975 RESID 108 (S): 1.473 -0.440 -2.121 -2.175 ----- -0.043 RESID 109 (K): 4.779 -0.080 -1.427 -2.847 -2.349 -0.133 RESID 110 (R): 16.773 -0.053 -1.526 -2.784 0.217 ----- RESID 111 (D): 3.282 -0.206 -0.060 -0.939 -3.650 0.050 RESID 112 (M): ----- -0.713 ----- -1.095 -4.584 ----- RESID 113 (A): -4.131 -0.451 0.473 -1.764 -4.957 -0.102 RESID 114 (S): 0.533 -0.633 ----- -1.753 -4.118 -0.279 RESID 119 (R): -3.109 -0.255 -0.578 -2.573 -1.563 -0.388 RESID 120 (I): -3.569 -0.325 -1.747 -2.286 -3.899 -0.115 RESID 121 (S): -1.185 -0.294 -3.758 -1.937 -3.490 0.063 RESID 123 (A): -2.905 -0.344 ----- 6.194 ----- 0.050 RESID 124 (S): 8.760 -0.443 ----- -2.411 -3.303 0.361 RESID 125 (V): 0.940 -0.284 -1.017 -2.863 -3.821 -0.067 RESID 126 (A): -2.697 -0.499 -0.817 -2.290 -3.065 -0.075 RESID 127 (S): -0.991 -0.101 -2.463 -2.729 -4.758 -0.510 RESID 128 (T): -0.556 ----- -2.658 -3.282 ----- 0.105 RESID 129 (A): 0.750 -0.915 -1.856 -1.346 -4.470 -0.772 RESID 130 (I): 4.173 -1.046 -2.171 -1.551 -4.088 -0.884 DATA CS_STAT_INFO N RMS: 3.453 ppm Count: 110 Average Difference: -0.539 +/- 3.426 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 109 Average Difference: 0.164 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 2.331 ppm Count: 78 Average Difference: 2.027 +/- 1.157 ppm DATA CS_STAT_INFO CA RMS: 2.704 ppm Count: 117 Average Difference: 2.329 +/- 1.381 ppm DATA CS_STAT_INFO CB RMS: 3.223 ppm Count: 107 Average Difference: 2.865 +/- 1.483 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 109 Average Difference: -0.087 +/- 0.466 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.117 110.117 108.323 1.794 RESID 4 (G): C 171.413 171.413 174.032 -2.619 RESID 4 (G): CA 42.667 42.667 45.175 -2.509 RESID 4 (G): H 8.391 8.391 8.447 -0.056 RESID 5 (V): N 119.501 119.501 115.823 3.678 RESID 5 (V): HA 4.018 4.018 4.417 -0.399 RESID 5 (V): C 173.738 173.738 175.498 -1.760 RESID 5 (V): CA 59.923 59.923 61.395 -1.472 RESID 5 (V): CB 30.111 30.111 31.674 -1.563 RESID 5 (V): H 7.951 7.951 7.673 0.278 RESID 6 (L): N 125.484 125.484 124.292 1.192 RESID 6 (L): HA 4.280 4.280 4.669 -0.389 RESID 6 (L): C 174.708 174.708 176.895 -2.187 RESID 6 (L): CA 52.535 52.535 54.755 -2.220 RESID 6 (L): CB 39.586 39.586 42.570 -2.984 RESID 6 (L): H 8.248 8.248 8.010 0.238 RESID 7 (A): N 124.939 124.939 122.319 2.620 RESID 7 (A): HA 4.234 4.234 5.141 -0.907 RESID 7 (A): C 174.865 174.865 175.806 -0.941 RESID 7 (A): CA 50.136 50.136 51.741 -1.605 RESID 7 (A): CB 16.500 16.500 20.710 -4.210 RESID 7 (A): H 8.241 8.241 8.643 -0.402 RESID 8 (S): N 117.901 117.901 114.970 2.931 RESID 8 (S): HA 4.377 4.377 4.710 -0.333 RESID 8 (S): C 172.221 172.221 172.947 -0.726 RESID 8 (S): CA 56.008 56.008 58.019 -2.011 RESID 8 (S): CB 61.008 61.008 64.897 -3.889 RESID 8 (S): H 8.347 8.347 8.386 -0.039 RESID 9 (Q): N 122.019 122.019 119.927 2.092 RESID 9 (Q): HA 4.302 4.302 4.708 -0.406 RESID 9 (Q): C 173.160 173.160 174.235 -1.075 RESID 9 (Q): CA 53.470 53.470 55.290 -1.820 RESID 9 (Q): CB 26.663 26.663 29.870 -3.207 RESID 9 (Q): H 8.240 8.240 8.446 -0.206 RESID 10 (A): N 124.490 124.490 126.389 -1.899 RESID 10 (A): HA 4.238 4.238 4.610 -0.372 RESID 10 (A): C 175.142 175.142 176.299 -1.157 RESID 10 (A): CA 50.121 50.121 52.481 -2.360 RESID 10 (A): CB 16.322 16.322 19.573 -3.251 RESID 10 (A): H 8.132 8.132 8.357 -0.225 RESID 11 (L): N 120.785 120.785 122.812 -2.027 RESID 11 (L): HA 4.278 4.278 4.578 -0.300 RESID 11 (L): C 174.929 174.929 176.910 -1.981 RESID 11 (L): CA 52.612 52.612 54.702 -2.090 RESID 11 (L): CB 39.647 39.647 43.888 -4.241 RESID 11 (L): H 8.088 8.088 8.022 0.066 RESID 12 (S): N 116.121 116.121 119.924 -3.803 RESID 12 (S): C 171.977 171.977 174.349 -2.372 RESID 12 (S): CA 55.621 55.621 57.692 -2.071 RESID 12 (S): CB 56.041 56.041 63.893 -7.852 RESID 12 (S): H 8.170 8.170 8.521 -0.351 RESID 13 (Q): N 122.139 122.139 120.205 1.934 RESID 13 (Q): HA 4.312 4.312 4.480 -0.168 RESID 13 (Q): CA 54.059 54.059 54.985 -0.926 RESID 13 (Q): H 8.368 8.368 8.456 -0.088 RESID 14 (G): N 109.259 109.259 110.531 -1.272 RESID 14 (G): CA 42.970 42.970 45.259 -2.289 RESID 14 (G): H 8.378 8.378 8.829 -0.451 RESID 15 (S): N 115.486 115.486 116.756 -1.270 RESID 15 (S): HA 4.378 4.378 4.546 -0.168 RESID 15 (S): CA 55.853 55.853 57.323 -1.470 RESID 15 (S): CB 59.406 59.406 65.317 -5.911 RESID 15 (S): H 8.085 8.085 8.039 0.046 RESID 16 (E): N 120.501 120.501 120.753 -0.252 RESID 16 (E): HA 4.664 4.664 4.596 0.068 RESID 16 (E): CA 50.628 50.628 54.457 -3.829 RESID 16 (E): CB 36.442 36.442 29.183 7.259 RESID 16 (E): H 8.376 8.376 8.448 -0.072 RESID 17 (P): CA 65.700 65.700 62.556 3.144 RESID 22 (A): N 124.130 124.130 124.409 -0.279 RESID 22 (A): HA 4.178 4.178 4.516 -0.338 RESID 22 (A): CA 49.746 49.746 51.559 -1.813 RESID 22 (A): CB 16.789 16.789 19.563 -2.774 RESID 22 (A): H 8.096 8.096 8.588 -0.492 RESID 23 (N): N 117.516 117.516 116.556 0.960 RESID 23 (N): HA 4.672 4.672 4.806 -0.134 RESID 23 (N): C 171.179 171.179 173.412 -2.233 RESID 23 (N): CA 50.084 50.084 51.219 -1.135 RESID 23 (N): CB 36.737 36.737 41.148 -4.411 RESID 23 (N): H 8.037 8.037 7.854 0.183 RESID 24 (D): N 118.387 118.387 118.813 -0.426 RESID 24 (D): HA 4.676 4.676 4.754 -0.078 RESID 24 (D): CA 50.660 50.660 53.934 -3.274 RESID 24 (D): CB 40.670 40.670 41.203 -0.533 RESID 24 (D): H 8.198 8.198 8.489 -0.291 RESID 25 (T): N 114.224 114.224 116.259 -2.035 RESID 25 (T): HA 5.275 5.275 4.822 0.453 RESID 25 (T): CA 59.162 59.162 61.639 -2.477 RESID 25 (T): CB 68.849 68.849 71.853 -3.004 RESID 25 (T): H 8.090 8.090 8.229 -0.139 RESID 26 (I): N 126.637 126.637 125.250 1.387 RESID 26 (I): HA 4.650 4.650 4.431 0.219 RESID 26 (I): C 171.500 171.500 173.454 -1.954 RESID 26 (I): CA 56.930 56.930 58.933 -2.003 RESID 26 (I): CB 38.159 38.159 40.047 -1.888 RESID 26 (I): H 9.314 9.314 8.336 0.978 RESID 27 (I): N 126.764 126.764 124.329 2.435 RESID 27 (I): HA 4.955 4.955 4.867 0.088 RESID 27 (I): C 171.462 171.462 173.780 -2.318 RESID 27 (I): CA 56.909 56.909 59.411 -2.502 RESID 27 (I): CB 38.397 38.397 42.264 -3.868 RESID 27 (I): H 9.280 9.280 7.851 1.429 RESID 28 (L): N 125.666 125.666 126.971 -1.305 RESID 28 (L): HA 4.858 4.858 4.905 -0.047 RESID 28 (L): C 172.714 172.714 176.369 -3.655 RESID 28 (L): CA 50.153 50.153 52.831 -2.678 RESID 28 (L): CB 39.943 39.943 43.304 -3.361 RESID 28 (L): H 8.791 8.791 8.828 -0.037 RESID 29 (R): N 119.656 119.656 119.669 -0.013 RESID 29 (R): HA 5.023 5.023 4.883 0.140 RESID 29 (R): C 172.927 172.927 175.798 -2.871 RESID 29 (R): CA 51.933 51.933 54.475 -2.542 RESID 29 (R): CB 31.298 31.298 33.771 -2.473 RESID 29 (R): H 8.742 8.742 8.028 0.714 RESID 30 (N): N 115.104 115.104 117.518 -2.414 RESID 30 (N): HA 4.319 4.319 4.431 -0.112 RESID 30 (N): C 172.025 172.025 173.527 -1.502 RESID 30 (N): CA 51.550 51.550 53.941 -2.391 RESID 30 (N): CB 35.656 35.656 37.728 -2.072 RESID 30 (N): H 8.292 8.292 8.912 -0.620 RESID 31 (L): N 113.394 113.394 118.947 -5.553 RESID 31 (L): HA 3.915 3.915 4.577 -0.662 RESID 31 (L): C 175.815 175.815 176.039 -0.224 RESID 31 (L): CA 52.148 52.148 53.901 -1.753 RESID 31 (L): CB 39.876 39.876 45.189 -5.313 RESID 31 (L): H 7.602 7.602 7.508 0.094 RESID 32 (N): N 123.357 123.357 117.678 5.679 RESID 32 (N): HA 4.476 4.476 5.138 -0.662 RESID 32 (N): CA 48.784 48.784 50.644 -1.859 RESID 32 (N): CB 36.284 36.284 39.825 -3.541 RESID 32 (N): H 9.816 9.816 8.454 1.362 RESID 33 (P): HA 4.339 4.339 4.510 -0.171 RESID 33 (P): CA 61.514 61.514 64.949 -3.435 RESID 33 (P): CB 30.320 30.320 31.910 -1.591 RESID 34 (H): N 111.187 111.187 115.032 -3.845 RESID 34 (H): HA 4.402 4.402 4.748 -0.346 RESID 34 (H): CA 53.125 53.125 55.651 -2.526 RESID 34 (H): CB 25.760 25.760 29.568 -3.808 RESID 34 (H): H 8.856 8.856 8.382 0.474 RESID 35 (S): N 118.219 118.219 116.572 1.647 RESID 35 (S): HA 4.718 4.718 4.333 0.385 RESID 35 (S): CB 60.222 60.222 64.019 -3.797 RESID 35 (S): H 8.262 8.262 7.757 0.505 RESID 36 (T): N 114.157 114.157 112.825 1.332 RESID 36 (T): HA 4.545 4.545 4.745 -0.200 RESID 36 (T): CA 56.508 56.508 60.573 -4.065 RESID 36 (T): CB 70.051 70.051 70.655 -0.604 RESID 36 (T): H 8.451 8.451 8.202 0.249 RESID 37 (M): N 119.815 119.815 118.646 1.169 RESID 37 (M): HA 3.943 3.943 4.306 -0.363 RESID 37 (M): CA 56.204 56.204 58.229 -2.025 RESID 37 (M): CB 28.959 28.959 32.332 -3.373 RESID 37 (M): H 8.928 8.928 8.719 0.209 RESID 38 (D): N 115.357 115.357 119.592 -4.235 RESID 38 (D): HA 4.301 4.301 4.529 -0.228 RESID 38 (D): CA 54.750 54.750 56.958 -2.208 RESID 38 (D): CB 37.934 37.934 39.973 -2.039 RESID 38 (D): H 8.096 8.096 8.796 -0.700 RESID 39 (S): N 118.933 118.933 116.913 2.020 RESID 39 (S): HA 4.253 4.253 4.141 0.112 RESID 39 (S): C 174.818 174.818 176.455 -1.637 RESID 39 (S): CA 58.767 58.767 61.617 -2.850 RESID 39 (S): CB 61.631 61.631 62.802 -1.171 RESID 39 (S): H 8.088 8.088 7.717 0.371 RESID 40 (I): N 124.376 124.376 122.050 2.326 RESID 40 (I): HA 3.538 3.538 3.824 -0.286 RESID 40 (I): C 174.358 174.358 177.556 -3.198 RESID 40 (I): CA 62.936 62.936 64.738 -1.802 RESID 40 (I): CB 35.725 35.725 37.885 -2.160 RESID 40 (I): H 8.009 8.009 7.644 0.365 RESID 41 (L): N 117.914 117.914 119.530 -1.616 RESID 41 (L): HA 3.818 3.818 3.916 -0.098 RESID 41 (L): C 178.292 178.292 178.840 -0.548 RESID 41 (L): CA 55.496 55.496 57.556 -2.060 RESID 41 (L): CB 38.574 38.574 41.841 -3.267 RESID 41 (L): H 8.574 8.574 7.655 0.919 RESID 42 (G): N 105.053 105.053 103.919 1.134 RESID 42 (G): C 173.318 173.318 174.977 -1.659 RESID 42 (G): CA 44.283 44.283 45.534 -1.251 RESID 42 (G): H 8.207 8.207 8.236 -0.029 RESID 43 (A): N 122.411 122.411 123.355 -0.944 RESID 43 (A): HA 4.245 4.245 4.203 0.042 RESID 43 (A): C 176.200 176.200 178.065 -1.865 RESID 43 (A): CA 51.148 51.148 53.922 -2.774 RESID 43 (A): CB 17.381 17.381 19.614 -2.233 RESID 43 (A): H 7.571 7.571 7.830 -0.259 RESID 44 (L): N 113.121 113.121 118.237 -5.116 RESID 44 (L): HA 4.514 4.514 4.643 -0.129 RESID 44 (L): C 174.187 174.187 178.164 -3.977 RESID 44 (L): CA 52.247 52.247 53.763 -1.516 RESID 44 (L): CB 40.210 40.210 40.403 -0.193 RESID 44 (L): H 7.533 7.533 7.829 -0.296 RESID 45 (A): N 123.574 123.574 125.352 -1.778 RESID 45 (A): HA 4.313 4.313 4.134 0.179 RESID 45 (A): CA 53.187 53.187 56.008 -2.821 RESID 45 (A): CB 14.134 14.134 17.144 -3.010 RESID 45 (A): H 7.398 7.398 8.239 -0.841 RESID 46 (P): HA 4.043 4.043 4.240 -0.197 RESID 46 (P): CA 61.784 61.784 64.099 -2.315 RESID 46 (P): CB 27.999 27.999 31.037 -3.038 RESID 47 (Y): N 114.404 114.404 118.090 -3.686 RESID 47 (Y): HA 4.527 4.527 4.704 -0.177 RESID 47 (Y): CA 54.406 54.406 56.378 -1.972 RESID 47 (Y): CB 37.537 37.537 39.031 -1.494 RESID 47 (Y): H 7.897 7.897 7.580 0.317 RESID 48 (A): N 119.845 119.845 122.800 -2.955 RESID 48 (A): HA 4.360 4.360 4.654 -0.294 RESID 48 (A): C 171.938 171.938 175.926 -3.988 RESID 48 (A): CA 49.129 49.129 51.827 -2.698 RESID 48 (A): CB 19.614 19.614 20.408 -0.794 RESID 48 (A): H 8.083 8.083 7.296 0.787 RESID 49 (V): N 122.528 122.528 125.414 -2.886 RESID 49 (V): HA 3.904 3.904 4.009 -0.105 RESID 49 (V): C 172.490 172.490 175.372 -2.882 RESID 49 (V): CA 60.373 60.373 63.582 -3.209 RESID 49 (V): CB 28.257 28.257 30.344 -2.087 RESID 49 (V): H 8.414 8.414 8.576 -0.162 RESID 50 (L): N 127.924 127.924 122.598 5.326 RESID 50 (L): HA 4.650 4.650 4.838 -0.188 RESID 50 (L): C 172.488 172.488 174.828 -2.340 RESID 50 (L): CA 50.523 50.523 53.669 -3.146 RESID 50 (L): CB 42.647 42.647 44.051 -1.404 RESID 50 (L): H 7.904 7.904 7.581 0.323 RESID 51 (S): N 114.999 114.999 113.362 1.637 RESID 51 (S): HA 4.783 4.783 4.817 -0.034 RESID 51 (S): C 172.827 172.827 174.752 -1.925 RESID 51 (S): CA 53.708 53.708 57.255 -3.547 RESID 51 (S): CB 63.424 63.424 65.677 -2.253 RESID 51 (S): H 8.623 8.623 8.432 0.191 RESID 52 (S): N 118.355 118.355 116.232 2.123 RESID 52 (S): HA 4.301 4.301 4.408 -0.107 RESID 52 (S): C 173.242 173.242 175.151 -1.909 RESID 52 (S): CA 58.709 58.709 59.884 -1.175 RESID 52 (S): CB 59.826 59.826 63.174 -3.348 RESID 52 (S): H 9.117 9.117 8.549 0.568 RESID 53 (S): N 114.926 114.926 116.733 -1.807 RESID 53 (S): HA 4.292 4.292 4.345 -0.053 RESID 53 (S): CA 57.882 57.882 60.213 -2.331 RESID 53 (S): CB 60.220 60.220 63.354 -3.134 RESID 53 (S): H 8.014 8.014 7.897 0.117 RESID 54 (N): N 116.432 116.432 118.153 -1.721 RESID 54 (N): HA 4.914 4.914 4.718 0.196 RESID 54 (N): C 170.744 170.744 175.633 -4.889 RESID 54 (N): CA 52.054 52.054 54.826 -2.772 RESID 54 (N): CB 38.952 38.952 39.339 -0.387 RESID 54 (N): H 7.996 7.996 7.740 0.256 RESID 55 (V): N 118.877 118.877 120.526 -1.649 RESID 55 (V): HA 4.891 4.891 4.052 0.839 RESID 55 (V): C 171.238 171.238 175.212 -3.974 RESID 55 (V): CA 58.709 58.709 63.233 -4.524 RESID 55 (V): CB 31.652 31.652 32.350 -0.698 RESID 55 (V): H 7.421 7.421 7.302 0.119 RESID 56 (R): N 125.757 125.757 128.494 -2.737 RESID 56 (R): HA 4.708 4.708 4.747 -0.039 RESID 56 (R): C 172.321 172.321 174.274 -1.953 RESID 56 (R): CA 51.878 51.878 54.419 -2.541 RESID 56 (R): CB 30.211 30.211 34.659 -4.448 RESID 56 (R): H 9.011 9.011 9.064 -0.053 RESID 57 (V): N 125.646 125.646 125.310 0.336 RESID 57 (V): HA 3.878 3.878 4.251 -0.373 RESID 57 (V): C 172.129 172.129 174.919 -2.790 RESID 57 (V): CA 59.043 59.043 60.981 -1.938 RESID 57 (V): CB 30.019 30.019 33.017 -2.998 RESID 57 (V): H 8.794 8.794 8.487 0.307 RESID 58 (I): N 127.547 127.547 128.875 -1.328 RESID 58 (I): HA 4.049 4.049 4.116 -0.067 RESID 58 (I): C 172.672 172.672 175.601 -2.929 RESID 58 (I): CA 57.246 57.246 60.521 -3.275 RESID 58 (I): CB 32.839 32.839 38.538 -5.699 RESID 58 (I): H 7.259 7.259 8.355 -1.096 RESID 59 (K): N 127.231 127.231 121.183 6.048 RESID 59 (K): HA 4.532 4.532 4.568 -0.036 RESID 59 (K): C 173.119 173.119 175.196 -2.077 RESID 59 (K): CA 52.444 52.444 54.648 -2.204 RESID 59 (K): CB 32.374 32.374 35.406 -3.032 RESID 59 (K): H 8.571 8.571 7.895 0.676 RESID 60 (D): N 123.232 123.232 121.321 1.911 RESID 60 (D): HA 4.496 4.496 4.592 -0.096 RESID 60 (D): C 174.118 174.118 176.939 -2.821 RESID 60 (D): CA 50.786 50.786 54.227 -3.441 RESID 60 (D): CB 40.058 40.058 42.422 -2.364 RESID 60 (D): H 8.527 8.527 8.684 -0.157 RESID 61 (K): N 125.977 125.977 121.046 4.931 RESID 61 (K): HA 3.918 3.918 4.185 -0.267 RESID 61 (K): C 174.696 174.696 177.681 -2.985 RESID 61 (K): CA 56.017 56.017 58.334 -2.317 RESID 61 (K): CB 29.813 29.813 32.697 -2.885 RESID 61 (K): H 8.770 8.770 8.538 0.232 RESID 62 (Q): N 116.732 116.732 118.024 -1.292 RESID 62 (Q): HA 4.252 4.252 4.221 0.031 RESID 62 (Q): C 174.793 174.793 176.736 -1.943 RESID 62 (Q): CA 55.001 55.001 57.097 -2.096 RESID 62 (Q): CB 26.516 26.516 29.464 -2.948 RESID 62 (Q): H 8.538 8.538 8.782 -0.244 RESID 63 (T): N 108.519 108.519 110.995 -2.476 RESID 63 (T): HA 4.265 4.265 4.558 -0.293 RESID 63 (T): CA 59.302 59.302 60.092 -0.790 RESID 63 (T): CB 67.891 67.891 70.938 -3.046 RESID 63 (T): H 7.882 7.882 7.850 0.032 RESID 64 (Q): N 113.890 113.890 118.454 -4.564 RESID 64 (Q): HA 3.829 3.829 4.579 -0.750 RESID 64 (Q): C 172.129 172.129 174.811 -2.682 RESID 64 (Q): CA 54.560 54.560 54.939 -0.379 RESID 64 (Q): CB 23.812 23.812 28.675 -4.863 RESID 64 (Q): H 8.188 8.188 8.396 -0.208 RESID 65 (L): N 119.516 119.516 119.564 -0.048 RESID 65 (L): HA 4.463 4.463 4.518 -0.055 RESID 65 (L): C 174.174 174.174 175.214 -1.040 RESID 65 (L): CA 51.024 51.024 53.118 -2.094 RESID 65 (L): CB 39.608 39.608 45.546 -5.938 RESID 65 (L): H 7.682 7.682 7.558 0.124 RESID 66 (N): N 117.776 117.776 118.513 -0.737 RESID 66 (N): HA 4.958 4.958 4.825 0.133 RESID 66 (N): C 171.913 171.913 176.761 -4.848 RESID 66 (N): CA 50.440 50.440 53.004 -2.564 RESID 66 (N): CB 36.771 36.771 38.916 -2.145 RESID 66 (N): H 8.771 8.771 7.943 0.828 RESID 67 (R): N 117.508 117.508 124.086 -6.578 RESID 67 (R): HA 4.193 4.193 4.233 -0.040 RESID 67 (R): CA 53.615 53.615 56.928 -3.313 RESID 67 (R): CB 28.137 28.137 29.484 -1.347 RESID 67 (R): H 8.313 8.313 8.579 -0.266 RESID 68 (G): N 107.904 107.904 105.181 2.723 RESID 68 (G): CA 42.842 42.842 45.012 -2.170 RESID 68 (G): H 9.437 9.437 8.506 0.931 RESID 69 (F): N 113.804 113.804 114.268 -0.464 RESID 69 (F): HA 5.754 5.754 5.558 0.196 RESID 69 (F): C 170.151 170.151 172.927 -2.776 RESID 69 (F): CA 51.625 51.625 54.822 -3.197 RESID 69 (F): CB 39.587 39.587 41.697 -2.110 RESID 69 (F): H 6.750 6.750 7.337 -0.587 RESID 70 (A): N 118.965 118.965 119.890 -0.925 RESID 70 (A): HA 4.807 4.807 4.669 0.138 RESID 70 (A): C 171.693 171.693 174.755 -3.062 RESID 70 (A): CA 47.155 47.155 51.002 -3.847 RESID 70 (A): CB 21.153 21.153 22.680 -1.527 RESID 70 (A): H 8.526 8.526 8.486 0.040 RESID 71 (F): N 117.469 117.469 119.195 -1.726 RESID 71 (F): HA 5.537 5.537 5.535 0.002 RESID 71 (F): C 172.630 172.630 173.468 -0.838 RESID 71 (F): CA 52.609 52.609 56.773 -4.163 RESID 71 (F): CB 39.675 39.675 44.243 -4.569 RESID 71 (F): H 8.824 8.824 8.747 0.077 RESID 72 (I): N 122.867 122.867 123.395 -0.528 RESID 72 (I): HA 5.022 5.022 4.667 0.355 RESID 72 (I): CA 56.881 56.881 60.427 -3.546 RESID 72 (I): CB 37.031 37.031 41.729 -4.698 RESID 72 (I): H 9.555 9.555 8.185 1.370 RESID 73 (Q): N 128.422 128.422 126.906 1.516 RESID 73 (Q): HA 5.170 5.170 4.331 0.839 RESID 73 (Q): CA 52.252 52.252 55.925 -3.673 RESID 73 (Q): CB 28.291 28.291 29.653 -1.362 RESID 73 (Q): H 8.964 8.964 8.516 0.448 RESID 74 (L): N 126.707 126.707 123.093 3.614 RESID 74 (L): HA 4.789 4.789 4.591 0.198 RESID 74 (L): CA 50.617 50.617 53.401 -2.784 RESID 74 (L): CB 44.885 44.885 46.296 -1.411 RESID 74 (L): H 8.420 8.420 8.281 0.139 RESID 75 (S): HA 4.284 4.284 4.496 -0.212 RESID 75 (S): CA 55.390 55.390 59.165 -3.775 RESID 75 (S): CB 61.275 61.275 64.096 -2.821 RESID 76 (T): N 116.193 116.193 118.271 -2.078 RESID 76 (T): HA 3.994 3.994 4.113 -0.119 RESID 76 (T): C 174.630 174.630 176.275 -1.645 RESID 76 (T): CA 64.225 64.225 66.459 -2.234 RESID 76 (T): CB 66.003 66.003 68.923 -2.920 RESID 76 (T): H 8.614 8.614 8.619 -0.005 RESID 77 (I): N 120.400 120.400 119.530 0.870 RESID 77 (I): HA 3.911 3.911 3.806 0.105 RESID 77 (I): C 175.577 175.577 177.328 -1.751 RESID 77 (I): CA 61.264 61.264 64.639 -3.375 RESID 77 (I): CB 35.379 35.379 37.742 -2.363 RESID 77 (I): H 8.044 8.044 8.249 -0.205 RESID 78 (E): N 120.562 120.562 119.104 1.458 RESID 78 (E): HA 4.062 4.062 4.009 0.053 RESID 78 (E): C 176.596 176.596 178.336 -1.740 RESID 78 (E): CA 56.355 56.355 59.604 -3.249 RESID 78 (E): CB 27.668 27.668 28.952 -1.284 RESID 78 (E): H 7.548 7.548 7.959 -0.411 RESID 79 (A): N 122.789 122.789 122.469 0.320 RESID 79 (A): HA 3.923 3.923 4.120 -0.197 RESID 79 (A): C 175.736 175.736 179.122 -3.386 RESID 79 (A): CA 52.649 52.649 55.144 -2.495 RESID 79 (A): CB 15.305 15.305 18.255 -2.950 RESID 79 (A): H 9.279 9.279 8.346 0.933 RESID 80 (A): N 118.643 118.643 118.531 0.112 RESID 80 (A): HA 4.001 4.001 4.217 -0.216 RESID 80 (A): C 177.943 177.943 177.825 0.118 RESID 80 (A): CA 52.521 52.521 53.825 -1.304 RESID 80 (A): CB 15.281 15.281 18.198 -2.917 RESID 80 (A): H 7.688 7.688 7.785 -0.097 RESID 81 (Q): N 116.877 116.877 116.423 0.454 RESID 81 (Q): HA 4.015 4.015 4.381 -0.366 RESID 81 (Q): CA 55.760 55.760 56.216 -0.456 RESID 81 (Q): CB 25.786 25.786 29.804 -4.018 RESID 81 (Q): H 7.593 7.593 7.421 0.172 RESID 82 (L): N 119.946 119.946 123.009 -3.063 RESID 82 (L): HA 4.121 4.121 3.947 0.174 RESID 82 (L): C 175.358 175.358 178.670 -3.312 RESID 82 (L): CA 54.781 54.781 58.159 -3.378 RESID 82 (L): CB 38.240 38.240 41.886 -3.646 RESID 82 (L): H 8.258 8.258 8.459 -0.201 RESID 83 (L): N 119.288 119.288 118.821 0.467 RESID 83 (L): HA 3.585 3.585 3.886 -0.301 RESID 83 (L): C 175.365 175.365 178.282 -2.917 RESID 83 (L): CA 56.142 56.142 57.814 -1.672 RESID 83 (L): CB 38.875 38.875 41.635 -2.760 RESID 83 (L): H 8.407 8.407 7.593 0.814 RESID 84 (Q): N 115.391 115.391 117.963 -2.572 RESID 84 (Q): HA 3.878 3.878 3.992 -0.114 RESID 84 (Q): C 176.472 176.472 178.884 -2.412 RESID 84 (Q): CA 56.142 56.142 58.935 -2.793 RESID 84 (Q): CB 25.733 25.733 28.726 -2.993 RESID 84 (Q): H 7.347 7.347 7.424 -0.077 RESID 85 (I): N 119.593 119.593 121.619 -2.026 RESID 85 (I): HA 3.607 3.607 3.560 0.047 RESID 85 (I): CA 61.779 61.779 64.723 -2.944 RESID 85 (I): CB 35.948 35.948 37.749 -1.801 RESID 85 (I): H 7.650 7.650 7.404 0.246 RESID 86 (L): N 116.537 116.537 118.906 -2.369 RESID 86 (L): HA 3.757 3.757 3.982 -0.225 RESID 86 (L): C 177.610 177.610 178.733 -1.123 RESID 86 (L): CA 54.521 54.521 57.723 -3.202 RESID 86 (L): CB 39.226 39.226 41.398 -2.171 RESID 86 (L): H 8.410 8.410 8.396 0.014 RESID 87 (Q): N 115.959 115.959 117.614 -1.655 RESID 87 (Q): HA 4.009 4.009 4.047 -0.038 RESID 87 (Q): C 174.156 174.156 176.563 -2.407 RESID 87 (Q): CA 55.735 55.735 57.617 -1.882 RESID 87 (Q): CB 25.516 25.516 28.185 -2.669 RESID 87 (Q): H 8.406 8.406 7.632 0.774 RESID 88 (A): N 120.044 120.044 120.935 -0.891 RESID 88 (A): HA 4.338 4.338 4.414 -0.076 RESID 88 (A): C 174.373 174.373 176.263 -1.890 RESID 88 (A): CA 48.933 48.933 52.086 -3.153 RESID 88 (A): CB 16.681 16.681 20.223 -3.542 RESID 88 (A): H 7.110 7.110 7.523 -0.413 RESID 89 (L): N 119.696 119.696 115.478 4.218 RESID 89 (L): HA 3.929 3.929 4.839 -0.910 RESID 89 (L): C 175.387 175.387 174.470 0.917 RESID 89 (L): CA 53.364 53.364 54.774 -1.410 RESID 89 (L): CB 39.775 39.775 44.181 -4.406 RESID 89 (L): H 6.693 6.693 7.425 -0.732 RESID 90 (H): N 120.136 120.136 116.886 3.250 RESID 90 (H): HA 4.419 4.419 4.966 -0.547 RESID 90 (H): CA 50.226 50.226 54.190 -3.964 RESID 90 (H): CB 27.853 27.853 31.904 -4.051 RESID 90 (H): H 8.299 8.299 8.406 -0.107 RESID 91 (P): HA 4.367 4.367 4.846 -0.479 RESID 91 (P): CA 60.550 60.550 61.661 -1.111 RESID 91 (P): CB 29.416 29.416 31.794 -2.378 RESID 92 (P): HA 4.815 4.815 4.444 0.371 RESID 92 (P): CA 59.812 59.812 63.639 -3.827 RESID 92 (P): CB 30.119 30.119 32.170 -2.051 RESID 93 (L): N 121.469 121.469 121.477 -0.008 RESID 93 (L): HA 3.954 3.954 4.565 -0.611 RESID 93 (L): CA 53.500 53.500 54.808 -1.308 RESID 93 (L): CB 39.889 39.889 43.510 -3.620 RESID 93 (L): H 8.404 8.404 7.568 0.836 RESID 94 (T): HA 5.276 5.276 4.557 0.719 RESID 94 (T): CA 57.077 57.077 61.460 -4.383 RESID 94 (T): CB 69.076 69.076 68.774 0.302 RESID 95 (I): N 121.239 121.239 124.890 -3.651 RESID 95 (I): HA 4.184 4.184 4.046 0.138 RESID 95 (I): CA 58.054 58.054 62.695 -4.641 RESID 95 (I): CB 37.534 37.534 38.653 -1.119 RESID 95 (I): H 8.317 8.317 8.406 -0.089 RESID 96 (D): N 130.909 130.909 125.688 5.221 RESID 96 (D): HA 4.292 4.292 4.365 -0.073 RESID 96 (D): CA 53.001 53.001 55.171 -2.170 RESID 96 (D): CB 37.114 37.114 39.117 -2.003 RESID 96 (D): H 9.837 9.837 8.951 0.886 RESID 97 (G): N 102.578 102.578 103.465 -0.887 RESID 97 (G): C 170.992 170.992 174.910 -3.918 RESID 97 (G): CA 42.754 42.754 45.571 -2.817 RESID 97 (G): H 8.638 8.638 7.829 0.809 RESID 98 (K): N 120.330 120.330 122.265 -1.935 RESID 98 (K): HA 4.629 4.629 4.300 0.329 RESID 98 (K): C 172.675 172.675 176.116 -3.441 RESID 98 (K): CA 50.304 50.304 55.152 -4.848 RESID 98 (K): CB 31.136 31.136 30.399 0.737 RESID 98 (K): H 7.440 7.440 8.050 -0.610 RESID 99 (T): N 119.612 119.612 114.964 4.648 RESID 99 (T): HA 4.356 4.356 4.312 0.044 RESID 99 (T): C 171.511 171.511 173.907 -2.396 RESID 99 (T): CA 60.382 60.382 61.177 -0.795 RESID 99 (T): CB 65.967 65.967 69.450 -3.483 RESID 99 (T): H 8.626 8.626 7.899 0.727 RESID 100 (I): N 129.389 129.389 124.448 4.941 RESID 100 (I): HA 4.358 4.358 4.301 0.057 RESID 100 (I): C 172.710 172.710 176.156 -3.446 RESID 100 (I): CA 55.202 55.202 59.691 -4.489 RESID 100 (I): CB 34.925 34.925 36.745 -1.820 RESID 100 (I): H 8.463 8.463 8.468 -0.005 RESID 101 (N): N 123.767 123.767 126.531 -2.764 RESID 101 (N): HA 4.904 4.904 4.839 0.065 RESID 101 (N): C 170.860 170.860 174.339 -3.479 RESID 101 (N): CA 49.884 49.884 53.030 -3.146 RESID 101 (N): CB 38.364 38.364 40.065 -1.700 RESID 101 (N): H 7.878 7.878 8.707 -0.829 RESID 102 (V): N 122.207 122.207 121.645 0.562 RESID 102 (V): HA 4.933 4.933 4.197 0.736 RESID 102 (V): C 175.222 175.222 175.304 -0.082 RESID 102 (V): CA 57.981 57.981 62.336 -4.355 RESID 102 (V): CB 31.183 31.183 31.824 -0.641 RESID 102 (V): H 8.503 8.503 8.386 0.117 RESID 103 (E): N 124.079 124.079 128.404 -4.325 RESID 103 (E): HA 4.557 4.557 4.620 -0.063 RESID 103 (E): CA 51.772 51.772 55.608 -3.836 RESID 103 (E): CB 31.226 31.226 33.908 -2.682 RESID 103 (E): H 8.627 8.627 8.541 0.086 RESID 104 (F): N 121.287 121.287 116.786 4.501 RESID 104 (F): HA 5.047 5.047 4.891 0.156 RESID 104 (F): C 173.023 173.023 173.652 -0.629 RESID 104 (F): CA 55.305 55.305 54.600 0.705 RESID 104 (F): CB 38.342 38.342 41.627 -3.285 RESID 104 (F): H 8.778 8.778 8.562 0.216 RESID 105 (A): N 127.703 127.703 120.638 7.065 RESID 105 (A): HA 4.278 4.278 4.361 -0.083 RESID 105 (A): C 172.939 172.939 175.513 -2.574 RESID 105 (A): CA 48.936 48.936 51.936 -3.000 RESID 105 (A): CB 17.822 17.822 19.625 -1.803 RESID 105 (A): H 8.630 8.630 8.147 0.483 RESID 106 (K): N 121.259 121.259 118.680 2.579 RESID 106 (K): HA 4.211 4.211 4.391 -0.180 RESID 106 (K): C 174.939 174.939 176.469 -1.530 RESID 106 (K): CA 52.995 52.995 55.534 -2.539 RESID 106 (K): CB 30.290 30.290 32.656 -2.366 RESID 106 (K): H 8.289 8.289 6.926 1.363 RESID 107 (G): N 111.965 111.965 107.183 4.782 RESID 107 (G): C 171.215 171.215 173.610 -2.395 RESID 107 (G): CA 42.651 42.651 45.092 -2.441 RESID 107 (G): H 8.921 8.921 8.646 0.275 RESID 108 (S): N 114.479 114.479 114.798 -0.319 RESID 108 (S): HA 4.294 4.294 4.602 -0.308 RESID 108 (S): C 172.040 172.040 174.141 -2.101 RESID 108 (S): CA 55.336 55.336 57.566 -2.230 RESID 108 (S): H 8.197 8.197 7.381 0.816 RESID 109 (K): N 123.374 123.374 120.766 2.608 RESID 109 (K): HA 4.198 4.198 4.398 -0.200 RESID 109 (K): C 173.967 173.967 174.915 -0.948 RESID 109 (K): CA 53.730 53.730 56.698 -2.968 RESID 109 (K): CB 30.137 30.137 33.314 -3.177 RESID 109 (K): H 8.306 8.306 8.581 -0.275 RESID 110 (R): N 134.189 134.189 122.136 12.053 RESID 110 (R): HA 4.542 4.542 4.577 -0.035 RESID 110 (R): C 173.119 173.119 173.737 -0.618 RESID 110 (R): CA 52.474 52.474 55.316 -2.842 RESID 110 (R): CB 32.296 32.296 32.661 -0.365 RESID 111 (D): N 123.210 123.210 120.326 2.884 RESID 111 (D): HA 4.519 4.519 4.800 -0.281 RESID 111 (D): C 174.187 174.187 175.674 -1.487 RESID 111 (D): CA 52.307 52.307 54.802 -2.495 RESID 111 (D): CB 40.206 40.206 41.050 -0.843 RESID 111 (D): H 8.523 8.523 8.664 -0.141 RESID 112 (M): HA 4.330 4.330 4.705 -0.376 RESID 112 (M): CA 53.074 53.074 55.897 -2.823 RESID 112 (M): CB 30.057 30.057 32.560 -2.503 RESID 113 (A): N 124.061 124.061 122.950 1.111 RESID 113 (A): HA 4.229 4.229 4.691 -0.462 RESID 113 (A): C 175.243 175.243 175.736 -0.493 RESID 113 (A): CA 49.967 49.967 52.037 -2.070 RESID 113 (A): CB 16.436 16.436 20.619 -4.183 RESID 113 (A): H 8.214 8.214 8.045 0.169 RESID 114 (S): N 114.286 114.286 114.089 0.197 RESID 114 (S): HA 4.376 4.376 4.708 -0.332 RESID 114 (S): CA 55.596 55.596 57.549 -1.953 RESID 114 (S): CB 61.009 61.009 64.532 -3.523 RESID 114 (S): H 8.124 8.124 8.272 -0.148 RESID 119 (R): N 122.813 122.813 121.748 1.065 RESID 119 (R): HA 4.294 4.294 4.681 -0.387 RESID 119 (R): C 173.654 173.654 174.321 -0.667 RESID 119 (R): CA 53.701 53.701 55.786 -2.085 RESID 119 (R): CB 28.140 28.140 29.699 -1.559 RESID 119 (R): H 8.246 8.246 8.156 0.090 RESID 120 (I): N 121.624 121.624 120.637 0.987 RESID 120 (I): HA 4.099 4.099 4.662 -0.563 RESID 120 (I): C 173.651 173.651 175.250 -1.599 RESID 120 (I): CA 58.593 58.593 59.531 -0.938 RESID 120 (I): CB 36.091 36.091 39.593 -3.502 RESID 120 (I): H 8.084 8.084 8.121 -0.037 RESID 121 (S): N 119.953 119.953 117.599 2.354 RESID 121 (S): HA 4.378 4.378 4.733 -0.355 RESID 121 (S): C 170.780 170.780 173.221 -2.441 RESID 121 (S): CA 55.506 55.506 58.229 -2.723 RESID 121 (S): CB 61.571 61.571 63.712 -2.140 RESID 121 (S): H 8.300 8.300 8.742 -0.442 RESID 123 (A): N 119.892 119.892 123.284 -3.392 RESID 123 (A): HA 4.102 4.102 4.244 -0.142 RESID 123 (A): CA 58.473 58.473 53.152 5.321 RESID 123 (A): H 8.305 8.305 8.722 -0.417 RESID 124 (S): N 122.264 122.264 113.644 8.620 RESID 124 (S): HA 4.384 4.384 4.867 -0.483 RESID 124 (S): CA 55.632 55.632 57.998 -2.366 RESID 124 (S): CB 60.925 60.925 65.264 -4.339 RESID 124 (S): H 8.353 8.353 8.273 0.080 RESID 125 (V): N 121.433 121.433 120.813 0.620 RESID 125 (V): HA 4.073 4.073 4.379 -0.306 RESID 125 (V): C 173.240 173.240 174.673 -1.433 RESID 125 (V): CA 59.588 59.588 61.928 -2.340 RESID 125 (V): CB 30.198 30.198 34.356 -4.158 RESID 125 (V): H 8.014 8.014 8.236 -0.222 RESID 126 (A): N 127.185 127.185 127.695 -0.510 RESID 126 (A): HA 4.278 4.278 5.037 -0.759 RESID 126 (A): C 175.118 175.118 176.216 -1.098 RESID 126 (A): CA 49.919 49.919 51.722 -1.803 RESID 126 (A): CB 16.532 16.532 21.049 -4.517 RESID 126 (A): H 8.277 8.277 8.512 -0.235 RESID 127 (S): N 115.148 115.148 117.181 -2.033 RESID 127 (S): HA 4.420 4.420 4.566 -0.146 RESID 127 (S): C 172.168 172.168 174.356 -2.188 RESID 127 (S): CA 55.770 55.770 58.262 -2.492 RESID 127 (S): CB 58.992 58.992 63.486 -4.494 RESID 127 (S): H 8.249 8.249 9.018 -0.769 RESID 128 (T): N 115.498 115.498 114.535 0.963 RESID 128 (T): C 171.392 171.392 174.137 -2.745 RESID 128 (T): CA 59.083 59.083 61.961 -2.878 RESID 128 (T): H 8.050 8.050 7.998 0.052 RESID 129 (A): N 126.543 126.543 122.954 3.589 RESID 129 (A): HA 4.236 4.236 5.060 -0.824 RESID 129 (A): C 174.650 174.650 175.944 -1.294 RESID 129 (A): CA 49.794 49.794 51.293 -1.499 RESID 129 (A): CB 16.538 16.538 20.477 -3.939 RESID 129 (A): H 8.160 8.160 8.657 -0.497 RESID 130 (I): N 120.371 120.371 119.118 1.253 RESID 130 (I): HA 4.099 4.099 4.925 -0.826 RESID 130 (I): C 173.651 173.651 176.336 -2.685 RESID 130 (I): CA 58.513 58.513 61.101 -2.588 RESID 130 (I): CB 36.091 36.091 40.450 -4.359 RESID 130 (I): H 8.043 8.043 8.898 -0.855 N HA C CA CB H RESID 5 (V): 3.678 -0.399 -1.760 -1.472 -1.563 0.278 RESID 6 (L): 1.192 -0.389 -2.187 -2.220 -2.984 0.238 RESID 7 (A): 2.620 -0.907 -0.941 -1.605 -4.210 -0.402 RESID 8 (S): 2.931 -0.333 -0.726 -2.011 -3.889 -0.039 RESID 9 (Q): 2.092 -0.406 -1.075 -1.820 -3.207 -0.206 RESID 10 (A): -1.899 -0.372 -1.157 -2.360 -3.251 -0.225 RESID 11 (L): -2.027 -0.300 -1.981 -2.090 -4.241 0.066 RESID 12 (S): -3.803 ----- -2.372 -2.071 -7.852 -0.351 RESID 13 (Q): 1.934 -0.168 ----- -0.926 ----- -0.088 RESID 14 (G): -1.272 ----- ----- -2.289 ----- -0.451 RESID 15 (S): -1.270 -0.168 ----- -1.470 -5.911 0.046 RESID 16 (E): -0.252 0.068 ----- -3.829 7.259 -0.072 RESID 17 (P): ----- ----- ----- 3.144 ----- ----- RESID 22 (A): -0.279 -0.338 ----- -1.813 -2.774 -0.492 RESID 23 (N): 0.960 -0.134 -2.233 -1.135 -4.411 0.183 RESID 24 (D): -0.426 -0.078 ----- -3.274 -0.533 -0.291 RESID 25 (T): -2.035 0.453 ----- -2.477 -3.004 -0.139 RESID 26 (I): 1.387 0.219 -1.954 -2.003 -1.888 0.978 RESID 27 (I): 2.435 0.088 -2.318 -2.502 -3.868 1.429 RESID 28 (L): -1.305 -0.047 -3.655 -2.678 -3.361 -0.037 RESID 29 (R): -0.013 0.140 -2.871 -2.542 -2.473 0.714 RESID 30 (N): -2.414 -0.112 -1.502 -2.391 -2.072 -0.620 RESID 31 (L): -5.553 -0.662 -0.224 -1.753 -5.313 0.094 RESID 32 (N): 5.679 -0.662 ----- -1.859 -3.541 1.362 RESID 33 (P): ----- -0.171 ----- -3.435 -1.591 ----- RESID 34 (H): -3.845 -0.346 ----- -2.526 -3.808 0.474 RESID 35 (S): 1.647 0.385 ----- ----- -3.797 0.505 RESID 36 (T): 1.332 -0.200 ----- -4.065 -0.604 0.249 RESID 37 (M): 1.169 -0.363 ----- -2.025 -3.373 0.209 RESID 38 (D): -4.235 -0.228 ----- -2.208 -2.039 -0.700 RESID 39 (S): 2.020 0.112 -1.637 -2.850 -1.171 0.371 RESID 40 (I): 2.326 -0.286 -3.198 -1.802 -2.160 0.365 RESID 41 (L): -1.616 -0.098 -0.548 -2.060 -3.267 0.919 RESID 42 (G): 1.134 ----- -1.659 -1.251 ----- -0.029 RESID 43 (A): -0.944 0.042 -1.865 -2.774 -2.233 -0.259 RESID 44 (L): -5.116 -0.129 -3.977 -1.516 -0.193 -0.296 RESID 45 (A): -1.778 0.179 ----- -2.821 -3.010 -0.841 RESID 46 (P): ----- -0.197 ----- -2.315 -3.038 ----- RESID 47 (Y): -3.686 -0.177 ----- -1.972 -1.494 0.317 RESID 48 (A): -2.955 -0.294 -3.988 -2.698 -0.794 0.787 RESID 49 (V): -2.886 -0.105 -2.882 -3.209 -2.087 -0.162 RESID 50 (L): 5.326 -0.188 -2.340 -3.146 -1.404 0.323 RESID 51 (S): 1.637 -0.034 -1.925 -3.547 -2.253 0.191 RESID 52 (S): 2.123 -0.107 -1.909 -1.175 -3.348 0.568 RESID 53 (S): -1.807 -0.053 ----- -2.331 -3.134 0.117 RESID 54 (N): -1.721 0.196 -4.889 -2.772 -0.387 0.256 RESID 55 (V): -1.649 0.839 -3.974 -4.524 -0.698 0.119 RESID 56 (R): -2.737 -0.039 -1.953 -2.541 -4.448 -0.053 RESID 57 (V): 0.336 -0.373 -2.790 -1.938 -2.998 0.307 RESID 58 (I): -1.328 -0.067 -2.929 -3.275 -5.699 -1.096 RESID 59 (K): 6.048 -0.036 -2.077 -2.204 -3.032 0.676 RESID 60 (D): 1.911 -0.096 -2.821 -3.441 -2.364 -0.157 RESID 61 (K): 4.931 -0.267 -2.985 -2.317 -2.885 0.232 RESID 62 (Q): -1.292 0.031 -1.943 -2.096 -2.948 -0.244 RESID 63 (T): -2.476 -0.293 ----- -0.790 -3.046 0.032 RESID 64 (Q): -4.564 -0.750 -2.682 -0.379 -4.863 -0.208 RESID 65 (L): -0.048 -0.055 -1.040 -2.094 -5.938 0.124 RESID 66 (N): -0.737 0.133 -4.848 -2.564 -2.145 0.828 RESID 67 (R): -6.578 -0.040 ----- -3.313 -1.347 -0.266 RESID 68 (G): 2.723 ----- ----- -2.170 ----- 0.931 RESID 69 (F): -0.464 0.196 -2.776 -3.197 -2.110 -0.587 RESID 70 (A): -0.925 0.138 -3.062 -3.847 -1.527 0.040 RESID 71 (F): -1.726 0.002 -0.838 -4.163 -4.569 0.077 RESID 72 (I): -0.528 0.355 ----- -3.546 -4.698 1.370 RESID 73 (Q): 1.516 0.839 ----- -3.673 -1.362 0.448 RESID 74 (L): 3.614 0.198 ----- -2.784 -1.411 0.139 RESID 75 (S): ----- -0.212 ----- -3.775 -2.821 ----- RESID 76 (T): -2.078 -0.119 -1.645 -2.234 -2.920 -0.005 RESID 77 (I): 0.870 0.105 -1.751 -3.375 -2.363 -0.205 RESID 78 (E): 1.458 0.053 -1.740 -3.249 -1.284 -0.411 RESID 79 (A): 0.320 -0.197 -3.386 -2.495 -2.950 0.933 RESID 80 (A): 0.112 -0.216 0.118 -1.304 -2.917 -0.097 RESID 81 (Q): 0.454 -0.366 ----- -0.456 -4.018 0.172 RESID 82 (L): -3.063 0.174 -3.312 -3.378 -3.646 -0.201 RESID 83 (L): 0.467 -0.301 -2.917 -1.672 -2.760 0.814 RESID 84 (Q): -2.572 -0.114 -2.412 -2.793 -2.993 -0.077 RESID 85 (I): -2.026 0.047 ----- -2.944 -1.801 0.246 RESID 86 (L): -2.369 -0.225 -1.123 -3.202 -2.171 0.014 RESID 87 (Q): -1.655 -0.038 -2.407 -1.882 -2.669 0.774 RESID 88 (A): -0.891 -0.076 -1.890 -3.153 -3.542 -0.413 RESID 89 (L): 4.218 -0.910 0.917 -1.410 -4.406 -0.732 RESID 90 (H): 3.250 -0.547 ----- -3.964 -4.051 -0.107 RESID 91 (P): ----- -0.479 ----- -1.111 -2.378 ----- RESID 92 (P): ----- 0.371 ----- -3.827 -2.051 ----- RESID 93 (L): -0.008 -0.611 ----- -1.308 -3.620 0.836 RESID 94 (T): ----- 0.719 ----- -4.383 0.302 ----- RESID 95 (I): -3.651 0.138 ----- -4.641 -1.119 -0.089 RESID 96 (D): 5.221 -0.073 ----- -2.170 -2.003 0.886 RESID 97 (G): -0.887 ----- -3.918 -2.817 ----- 0.809 RESID 98 (K): -1.935 0.329 -3.441 -4.848 0.737 -0.610 RESID 99 (T): 4.648 0.044 -2.396 -0.795 -3.483 0.727 RESID 100 (I): 4.941 0.057 -3.446 -4.489 -1.820 -0.005 RESID 101 (N): -2.764 0.065 -3.479 -3.146 -1.700 -0.829 RESID 102 (V): 0.562 0.736 -0.082 -4.355 -0.641 0.117 RESID 103 (E): -4.325 -0.063 ----- -3.836 -2.682 0.086 RESID 104 (F): 4.501 0.156 -0.629 0.705 -3.285 0.216 RESID 105 (A): 7.065 -0.083 -2.574 -3.000 -1.803 0.483 RESID 106 (K): 2.579 -0.180 -1.530 -2.539 -2.366 1.363 RESID 107 (G): 4.782 ----- -2.395 -2.441 ----- 0.275 RESID 108 (S): -0.319 -0.308 -2.101 -2.230 ----- 0.816 RESID 109 (K): 2.608 -0.200 -0.948 -2.968 -3.177 -0.275 RESID 110 (R): 12.053 -0.035 -0.618 -2.842 -0.365 ----- RESID 111 (D): 2.884 -0.281 -1.487 -2.495 -0.843 -0.141 RESID 112 (M): ----- -0.376 ----- -2.823 -2.503 ----- RESID 113 (A): 1.111 -0.462 -0.493 -2.070 -4.183 0.169 RESID 114 (S): 0.197 -0.332 ----- -1.953 -3.523 -0.148 RESID 119 (R): 1.065 -0.387 -0.667 -2.085 -1.559 0.090 RESID 120 (I): 0.987 -0.563 -1.599 -0.938 -3.502 -0.037 RESID 121 (S): 2.354 -0.355 -2.441 -2.723 -2.140 -0.442 RESID 123 (A): -3.392 -0.142 ----- 5.321 ----- -0.417 RESID 124 (S): 8.620 -0.483 ----- -2.366 -4.339 0.080 RESID 125 (V): 0.620 -0.306 -1.433 -2.340 -4.158 -0.222 RESID 126 (A): -0.510 -0.759 -1.098 -1.803 -4.517 -0.235 RESID 127 (S): -2.033 -0.146 -2.188 -2.492 -4.494 -0.769 RESID 128 (T): 0.963 ----- -2.745 -2.878 ----- 0.052 RESID 129 (A): 3.589 -0.824 -1.294 -1.499 -3.939 -0.497 RESID 130 (I): 1.253 -0.826 -2.685 -2.588 -4.359 -0.855 DATA CS_STAT_INFO N RMS: 3.075 ppm Count: 110 Average Difference: -0.342 +/- 3.070 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 109 Average Difference: 0.133 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 2.385 ppm Count: 78 Average Difference: 2.107 +/- 1.124 ppm DATA CS_STAT_INFO CA RMS: 2.722 ppm Count: 117 Average Difference: 2.388 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 3.202 ppm Count: 107 Average Difference: 2.703 +/- 1.724 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 109 Average Difference: -0.093 +/- 0.512 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.117 110.117 107.904 2.213 RESID 4 (G): C 171.413 171.413 174.019 -2.606 RESID 4 (G): CA 42.667 42.667 44.947 -2.280 RESID 4 (G): H 8.391 8.391 8.079 0.312 RESID 5 (V): N 119.501 119.501 117.600 1.901 RESID 5 (V): HA 4.018 4.018 4.354 -0.336 RESID 5 (V): C 173.738 173.738 174.839 -1.101 RESID 5 (V): CA 59.923 59.923 63.053 -3.130 RESID 5 (V): CB 30.111 30.111 32.989 -2.878 RESID 5 (V): H 7.951 7.951 8.193 -0.242 RESID 6 (L): N 125.484 125.484 124.687 0.797 RESID 6 (L): HA 4.280 4.280 5.123 -0.843 RESID 6 (L): C 174.708 174.708 175.908 -1.200 RESID 6 (L): CA 52.535 52.535 54.962 -2.427 RESID 6 (L): CB 39.586 39.586 44.119 -4.533 RESID 6 (L): H 8.248 8.248 8.964 -0.716 RESID 7 (A): N 124.939 124.939 126.670 -1.731 RESID 7 (A): HA 4.234 4.234 5.295 -1.061 RESID 7 (A): C 174.865 174.865 175.745 -0.880 RESID 7 (A): CA 50.136 50.136 51.734 -1.598 RESID 7 (A): CB 16.500 16.500 21.428 -4.928 RESID 7 (A): H 8.241 8.241 8.825 -0.584 RESID 8 (S): N 117.901 117.901 115.560 2.341 RESID 8 (S): HA 4.377 4.377 5.002 -0.625 RESID 8 (S): C 172.221 172.221 172.464 -0.243 RESID 8 (S): CA 56.008 56.008 57.642 -1.634 RESID 8 (S): CB 61.008 61.008 64.920 -3.912 RESID 8 (S): H 8.347 8.347 8.511 -0.164 RESID 9 (Q): N 122.019 122.019 120.593 1.426 RESID 9 (Q): HA 4.302 4.302 4.518 -0.216 RESID 9 (Q): C 173.160 173.160 173.646 -0.486 RESID 9 (Q): CA 53.470 53.470 57.408 -3.938 RESID 9 (Q): CB 26.663 26.663 30.047 -3.384 RESID 9 (Q): H 8.240 8.240 8.681 -0.441 RESID 10 (A): N 124.490 124.490 125.828 -1.338 RESID 10 (A): HA 4.238 4.238 4.555 -0.317 RESID 10 (A): C 175.142 175.142 176.278 -1.136 RESID 10 (A): CA 50.121 50.121 52.750 -2.629 RESID 10 (A): CB 16.322 16.322 20.074 -3.752 RESID 10 (A): H 8.132 8.132 8.370 -0.238 RESID 11 (L): N 120.785 120.785 118.578 2.207 RESID 11 (L): HA 4.278 4.278 4.743 -0.465 RESID 11 (L): C 174.929 174.929 176.343 -1.414 RESID 11 (L): CA 52.612 52.612 54.476 -1.864 RESID 11 (L): CB 39.647 39.647 41.766 -2.119 RESID 11 (L): H 8.088 8.088 8.083 0.005 RESID 12 (S): N 116.121 116.121 117.427 -1.306 RESID 12 (S): C 171.977 171.977 174.490 -2.513 RESID 12 (S): CA 55.621 55.621 58.039 -2.418 RESID 12 (S): CB 56.041 56.041 63.006 -6.965 RESID 12 (S): H 8.170 8.170 7.921 0.249 RESID 13 (Q): N 122.139 122.139 124.935 -2.796 RESID 13 (Q): HA 4.312 4.312 4.566 -0.254 RESID 13 (Q): CA 54.059 54.059 56.234 -2.175 RESID 13 (Q): H 8.368 8.368 8.701 -0.333 RESID 14 (G): N 109.259 109.259 112.673 -3.414 RESID 14 (G): CA 42.970 42.970 44.955 -1.985 RESID 14 (G): H 8.378 8.378 8.384 -0.006 RESID 15 (S): N 115.486 115.486 116.648 -1.162 RESID 15 (S): HA 4.378 4.378 4.782 -0.404 RESID 15 (S): CA 55.853 55.853 57.587 -1.734 RESID 15 (S): CB 59.406 59.406 65.057 -5.651 RESID 15 (S): H 8.085 8.085 8.296 -0.211 RESID 16 (E): N 120.501 120.501 123.368 -2.867 RESID 16 (E): HA 4.664 4.664 4.705 -0.041 RESID 16 (E): CA 50.628 50.628 55.236 -4.607 RESID 16 (E): CB 36.442 36.442 29.987 6.455 RESID 16 (E): H 8.376 8.376 8.625 -0.249 RESID 17 (P): CA 65.700 65.700 62.994 2.706 RESID 22 (A): N 124.130 124.130 121.734 2.396 RESID 22 (A): HA 4.178 4.178 4.536 -0.358 RESID 22 (A): CA 49.746 49.746 51.416 -1.670 RESID 22 (A): CB 16.789 16.789 21.986 -5.197 RESID 22 (A): H 8.096 8.096 8.290 -0.194 RESID 23 (N): N 117.516 117.516 118.607 -1.091 RESID 23 (N): HA 4.672 4.672 4.945 -0.273 RESID 23 (N): C 171.179 171.179 172.934 -1.755 RESID 23 (N): CA 50.084 50.084 53.085 -3.001 RESID 23 (N): CB 36.737 36.737 41.596 -4.859 RESID 23 (N): H 8.037 8.037 8.371 -0.334 RESID 24 (D): N 118.387 118.387 123.676 -5.289 RESID 24 (D): HA 4.676 4.676 5.086 -0.410 RESID 24 (D): CA 50.660 50.660 53.712 -3.052 RESID 24 (D): CB 40.670 40.670 45.383 -4.713 RESID 24 (D): H 8.198 8.198 8.703 -0.505 RESID 25 (T): N 114.224 114.224 117.124 -2.900 RESID 25 (T): HA 5.275 5.275 4.833 0.442 RESID 25 (T): CA 59.162 59.162 61.790 -2.628 RESID 25 (T): CB 68.849 68.849 71.110 -2.261 RESID 25 (T): H 8.090 8.090 8.424 -0.334 RESID 26 (I): N 126.637 126.637 127.013 -0.376 RESID 26 (I): HA 4.650 4.650 4.493 0.157 RESID 26 (I): C 171.500 171.500 174.180 -2.680 RESID 26 (I): CA 56.930 56.930 59.644 -2.714 RESID 26 (I): CB 38.159 38.159 38.865 -0.706 RESID 26 (I): H 9.314 9.314 8.455 0.859 RESID 27 (I): N 126.764 126.764 126.774 -0.010 RESID 27 (I): HA 4.955 4.955 4.727 0.228 RESID 27 (I): C 171.462 171.462 174.150 -2.688 RESID 27 (I): CA 56.909 56.909 59.414 -2.505 RESID 27 (I): CB 38.397 38.397 41.615 -3.218 RESID 27 (I): H 9.280 9.280 7.886 1.394 RESID 28 (L): N 125.666 125.666 127.737 -2.071 RESID 28 (L): HA 4.858 4.858 4.601 0.257 RESID 28 (L): C 172.714 172.714 176.629 -3.915 RESID 28 (L): CA 50.153 50.153 53.791 -3.638 RESID 28 (L): CB 39.943 39.943 42.581 -2.638 RESID 28 (L): H 8.791 8.791 8.374 0.417 RESID 29 (R): N 119.656 119.656 118.305 1.351 RESID 29 (R): HA 5.023 5.023 4.886 0.137 RESID 29 (R): C 172.927 172.927 175.794 -2.867 RESID 29 (R): CA 51.933 51.933 54.700 -2.767 RESID 29 (R): CB 31.298 31.298 33.777 -2.479 RESID 29 (R): H 8.742 8.742 8.331 0.411 RESID 30 (N): N 115.104 115.104 117.704 -2.600 RESID 30 (N): HA 4.319 4.319 4.333 -0.014 RESID 30 (N): C 172.025 172.025 173.702 -1.677 RESID 30 (N): CA 51.550 51.550 53.984 -2.434 RESID 30 (N): CB 35.656 35.656 37.508 -1.852 RESID 30 (N): H 8.292 8.292 8.686 -0.394 RESID 31 (L): N 113.394 113.394 119.488 -6.094 RESID 31 (L): HA 3.915 3.915 4.579 -0.664 RESID 31 (L): C 175.815 175.815 176.241 -0.426 RESID 31 (L): CA 52.148 52.148 53.455 -1.307 RESID 31 (L): CB 39.876 39.876 44.604 -4.728 RESID 31 (L): H 7.602 7.602 7.418 0.184 RESID 32 (N): N 123.357 123.357 122.080 1.277 RESID 32 (N): HA 4.476 4.476 4.832 -0.356 RESID 32 (N): CA 48.784 48.784 51.681 -2.897 RESID 32 (N): CB 36.284 36.284 38.738 -2.454 RESID 32 (N): H 9.816 9.816 7.949 1.867 RESID 33 (P): HA 4.339 4.339 4.472 -0.133 RESID 33 (P): CA 61.514 61.514 64.958 -3.444 RESID 33 (P): CB 30.320 30.320 31.922 -1.602 RESID 34 (H): N 111.187 111.187 113.804 -2.617 RESID 34 (H): HA 4.402 4.402 4.793 -0.391 RESID 34 (H): CA 53.125 53.125 54.133 -1.008 RESID 34 (H): CB 25.760 25.760 29.812 -4.052 RESID 34 (H): H 8.856 8.856 8.316 0.540 RESID 35 (S): N 118.219 118.219 118.283 -0.064 RESID 35 (S): HA 4.718 4.718 4.499 0.219 RESID 35 (S): CB 60.222 60.222 63.827 -3.605 RESID 35 (S): H 8.262 8.262 7.757 0.505 RESID 36 (T): N 114.157 114.157 110.146 4.011 RESID 36 (T): HA 4.545 4.545 4.609 -0.064 RESID 36 (T): CA 56.508 56.508 60.760 -4.252 RESID 36 (T): CB 70.051 70.051 71.017 -0.966 RESID 36 (T): H 8.451 8.451 8.091 0.360 RESID 37 (M): N 119.815 119.815 119.393 0.422 RESID 37 (M): HA 3.943 3.943 4.224 -0.281 RESID 37 (M): CA 56.204 56.204 58.260 -2.056 RESID 37 (M): CB 28.959 28.959 31.778 -2.819 RESID 37 (M): H 8.928 8.928 8.677 0.251 RESID 38 (D): N 115.357 115.357 119.842 -4.485 RESID 38 (D): HA 4.301 4.301 4.357 -0.056 RESID 38 (D): CA 54.750 54.750 57.291 -2.541 RESID 38 (D): CB 37.934 37.934 40.316 -2.382 RESID 38 (D): H 8.096 8.096 8.594 -0.498 RESID 39 (S): N 118.933 118.933 115.387 3.546 RESID 39 (S): HA 4.253 4.253 4.186 0.067 RESID 39 (S): C 174.818 174.818 177.454 -2.636 RESID 39 (S): CA 58.767 58.767 61.436 -2.669 RESID 39 (S): CB 61.631 61.631 62.926 -1.295 RESID 39 (S): H 8.088 8.088 7.746 0.342 RESID 40 (I): N 124.376 124.376 122.258 2.118 RESID 40 (I): HA 3.538 3.538 3.815 -0.277 RESID 40 (I): C 174.358 174.358 177.038 -2.680 RESID 40 (I): CA 62.936 62.936 64.766 -1.830 RESID 40 (I): CB 35.725 35.725 38.142 -2.417 RESID 40 (I): H 8.009 8.009 8.159 -0.150 RESID 41 (L): N 117.914 117.914 116.966 0.948 RESID 41 (L): HA 3.818 3.818 4.132 -0.314 RESID 41 (L): C 178.292 178.292 177.688 0.604 RESID 41 (L): CA 55.496 55.496 56.223 -0.727 RESID 41 (L): CB 38.574 38.574 41.257 -2.683 RESID 41 (L): H 8.574 8.574 7.511 1.063 RESID 42 (G): N 105.053 105.053 103.684 1.369 RESID 42 (G): C 173.318 173.318 173.642 -0.324 RESID 42 (G): CA 44.283 44.283 44.654 -0.371 RESID 42 (G): H 8.207 8.207 7.483 0.724 RESID 43 (A): N 122.411 122.411 122.442 -0.031 RESID 43 (A): HA 4.245 4.245 4.622 -0.377 RESID 43 (A): C 176.200 176.200 176.821 -0.621 RESID 43 (A): CA 51.148 51.148 52.961 -1.813 RESID 43 (A): CB 17.381 17.381 20.689 -3.308 RESID 43 (A): H 7.571 7.571 7.544 0.027 RESID 44 (L): N 113.121 113.121 117.770 -4.649 RESID 44 (L): HA 4.514 4.514 4.701 -0.187 RESID 44 (L): C 174.187 174.187 178.676 -4.489 RESID 44 (L): CA 52.247 52.247 53.560 -1.313 RESID 44 (L): CB 40.210 40.210 41.403 -1.193 RESID 44 (L): H 7.533 7.533 8.098 -0.565 RESID 45 (A): N 123.574 123.574 124.844 -1.270 RESID 45 (A): HA 4.313 4.313 4.094 0.219 RESID 45 (A): CA 53.187 53.187 56.001 -2.814 RESID 45 (A): CB 14.134 14.134 16.570 -2.436 RESID 45 (A): H 7.398 7.398 8.555 -1.157 RESID 46 (P): HA 4.043 4.043 4.300 -0.257 RESID 46 (P): CA 61.784 61.784 64.005 -2.221 RESID 46 (P): CB 27.999 27.999 31.471 -3.472 RESID 47 (Y): N 114.404 114.404 119.304 -4.900 RESID 47 (Y): HA 4.527 4.527 4.757 -0.230 RESID 47 (Y): CA 54.406 54.406 56.648 -2.242 RESID 47 (Y): CB 37.537 37.537 38.880 -1.343 RESID 47 (Y): H 7.897 7.897 7.463 0.434 RESID 48 (A): N 119.845 119.845 121.518 -1.673 RESID 48 (A): HA 4.360 4.360 4.581 -0.221 RESID 48 (A): C 171.938 171.938 175.800 -3.862 RESID 48 (A): CA 49.129 49.129 51.390 -2.261 RESID 48 (A): CB 19.614 19.614 22.199 -2.585 RESID 48 (A): H 8.083 8.083 7.459 0.624 RESID 49 (V): N 122.528 122.528 123.764 -1.236 RESID 49 (V): HA 3.904 3.904 4.478 -0.574 RESID 49 (V): C 172.490 172.490 174.454 -1.964 RESID 49 (V): CA 60.373 60.373 61.650 -1.277 RESID 49 (V): CB 28.257 28.257 30.891 -2.634 RESID 49 (V): H 8.414 8.414 8.440 -0.026 RESID 50 (L): N 127.924 127.924 121.731 6.193 RESID 50 (L): HA 4.650 4.650 4.921 -0.271 RESID 50 (L): C 172.488 172.488 174.971 -2.483 RESID 50 (L): CA 50.523 50.523 53.950 -3.427 RESID 50 (L): CB 42.647 42.647 42.696 -0.049 RESID 50 (L): H 7.904 7.904 7.668 0.236 RESID 51 (S): N 114.999 114.999 113.642 1.357 RESID 51 (S): HA 4.783 4.783 4.953 -0.170 RESID 51 (S): C 172.827 172.827 174.821 -1.994 RESID 51 (S): CA 53.708 53.708 57.711 -4.003 RESID 51 (S): CB 63.424 63.424 65.740 -2.316 RESID 51 (S): H 8.623 8.623 8.275 0.348 RESID 52 (S): N 118.355 118.355 116.186 2.169 RESID 52 (S): HA 4.301 4.301 4.344 -0.043 RESID 52 (S): C 173.242 173.242 175.294 -2.052 RESID 52 (S): CA 58.709 58.709 60.434 -1.725 RESID 52 (S): CB 59.826 59.826 63.235 -3.409 RESID 52 (S): H 9.117 9.117 8.580 0.537 RESID 53 (S): N 114.926 114.926 115.146 -0.220 RESID 53 (S): HA 4.292 4.292 4.468 -0.176 RESID 53 (S): CA 57.882 57.882 59.602 -1.720 RESID 53 (S): CB 60.220 60.220 63.631 -3.411 RESID 53 (S): H 8.014 8.014 7.958 0.056 RESID 54 (N): N 116.432 116.432 119.143 -2.711 RESID 54 (N): HA 4.914 4.914 4.501 0.413 RESID 54 (N): C 170.744 170.744 175.691 -4.947 RESID 54 (N): CA 52.054 52.054 56.337 -4.283 RESID 54 (N): CB 38.952 38.952 39.041 -0.089 RESID 54 (N): H 7.996 7.996 7.732 0.264 RESID 55 (V): N 118.877 118.877 119.477 -0.600 RESID 55 (V): HA 4.891 4.891 4.506 0.385 RESID 55 (V): C 171.238 171.238 174.600 -3.362 RESID 55 (V): CA 58.709 58.709 62.398 -3.688 RESID 55 (V): CB 31.652 31.652 33.167 -1.516 RESID 55 (V): H 7.421 7.421 7.259 0.162 RESID 56 (R): N 125.757 125.757 124.523 1.234 RESID 56 (R): HA 4.708 4.708 4.715 -0.007 RESID 56 (R): C 172.321 172.321 174.067 -1.746 RESID 56 (R): CA 51.878 51.878 54.512 -2.634 RESID 56 (R): CB 30.211 30.211 34.678 -4.467 RESID 56 (R): H 9.011 9.011 8.916 0.095 RESID 57 (V): N 125.646 125.646 122.125 3.521 RESID 57 (V): HA 3.878 3.878 4.152 -0.274 RESID 57 (V): C 172.129 172.129 173.738 -1.609 RESID 57 (V): CA 59.043 59.043 60.768 -1.725 RESID 57 (V): CB 30.019 30.019 33.784 -3.765 RESID 57 (V): H 8.794 8.794 8.444 0.350 RESID 58 (I): N 127.547 127.547 128.729 -1.182 RESID 58 (I): HA 4.049 4.049 4.207 -0.158 RESID 58 (I): C 172.672 172.672 175.744 -3.072 RESID 58 (I): CA 57.246 57.246 60.377 -3.131 RESID 58 (I): CB 32.839 32.839 37.917 -5.078 RESID 58 (I): H 7.259 7.259 8.032 -0.773 RESID 59 (K): N 127.231 127.231 125.452 1.779 RESID 59 (K): HA 4.532 4.532 4.753 -0.221 RESID 59 (K): C 173.119 173.119 175.566 -2.447 RESID 59 (K): CA 52.444 52.444 54.983 -2.539 RESID 59 (K): CB 32.374 32.374 34.516 -2.142 RESID 59 (K): H 8.571 8.571 8.228 0.343 RESID 60 (D): N 123.232 123.232 119.958 3.274 RESID 60 (D): HA 4.496 4.496 4.694 -0.198 RESID 60 (D): C 174.118 174.118 175.932 -1.814 RESID 60 (D): CA 50.786 50.786 53.562 -2.776 RESID 60 (D): CB 40.058 40.058 42.025 -1.967 RESID 60 (D): H 8.527 8.527 8.546 -0.019 RESID 61 (K): N 125.977 125.977 120.298 5.679 RESID 61 (K): HA 3.918 3.918 4.315 -0.397 RESID 61 (K): C 174.696 174.696 177.584 -2.888 RESID 61 (K): CA 56.017 56.017 57.663 -1.646 RESID 61 (K): CB 29.813 29.813 33.118 -3.305 RESID 61 (K): H 8.770 8.770 8.522 0.248 RESID 62 (Q): N 116.732 116.732 119.166 -2.434 RESID 62 (Q): HA 4.252 4.252 4.155 0.097 RESID 62 (Q): C 174.793 174.793 176.807 -2.014 RESID 62 (Q): CA 55.001 55.001 57.541 -2.540 RESID 62 (Q): CB 26.516 26.516 29.234 -2.718 RESID 62 (Q): H 8.538 8.538 8.681 -0.143 RESID 63 (T): N 108.519 108.519 110.300 -1.781 RESID 63 (T): HA 4.265 4.265 4.579 -0.314 RESID 63 (T): CA 59.302 59.302 60.080 -0.778 RESID 63 (T): CB 67.891 67.891 71.150 -3.259 RESID 63 (T): H 7.882 7.882 8.151 -0.269 RESID 64 (Q): N 113.890 113.890 118.766 -4.876 RESID 64 (Q): HA 3.829 3.829 4.647 -0.818 RESID 64 (Q): C 172.129 172.129 174.528 -2.399 RESID 64 (Q): CA 54.560 54.560 54.766 -0.205 RESID 64 (Q): CB 23.812 23.812 28.455 -4.643 RESID 64 (Q): H 8.188 8.188 8.449 -0.261 RESID 65 (L): N 119.516 119.516 119.339 0.177 RESID 65 (L): HA 4.463 4.463 4.592 -0.129 RESID 65 (L): C 174.174 174.174 175.647 -1.473 RESID 65 (L): CA 51.024 51.024 52.796 -1.772 RESID 65 (L): CB 39.608 39.608 45.864 -6.256 RESID 65 (L): H 7.682 7.682 7.405 0.277 RESID 66 (N): N 117.776 117.776 119.098 -1.322 RESID 66 (N): HA 4.958 4.958 4.740 0.217 RESID 66 (N): C 171.913 171.913 176.317 -4.404 RESID 66 (N): CA 50.440 50.440 53.580 -3.140 RESID 66 (N): CB 36.771 36.771 38.602 -1.831 RESID 66 (N): H 8.771 8.771 8.323 0.448 RESID 67 (R): N 117.508 117.508 126.231 -8.723 RESID 67 (R): HA 4.193 4.193 4.098 0.095 RESID 67 (R): CA 53.615 53.615 55.810 -2.195 RESID 67 (R): CB 28.137 28.137 28.531 -0.394 RESID 67 (R): H 8.313 8.313 8.122 0.191 RESID 68 (G): N 107.904 107.904 107.263 0.641 RESID 68 (G): CA 42.842 42.842 46.090 -3.248 RESID 68 (G): H 9.437 9.437 8.448 0.989 RESID 69 (F): N 113.804 113.804 114.520 -0.716 RESID 69 (F): HA 5.754 5.754 5.276 0.478 RESID 69 (F): C 170.151 170.151 172.619 -2.468 RESID 69 (F): CA 51.625 51.625 54.085 -2.460 RESID 69 (F): CB 39.587 39.587 40.649 -1.062 RESID 69 (F): H 6.750 6.750 7.707 -0.957 RESID 70 (A): N 118.965 118.965 119.828 -0.863 RESID 70 (A): HA 4.807 4.807 4.422 0.385 RESID 70 (A): C 171.693 171.693 174.665 -2.972 RESID 70 (A): CA 47.155 47.155 51.156 -4.001 RESID 70 (A): CB 21.153 21.153 21.818 -0.665 RESID 70 (A): H 8.526 8.526 7.536 0.990 RESID 71 (F): N 117.469 117.469 116.824 0.645 RESID 71 (F): HA 5.537 5.537 5.416 0.121 RESID 71 (F): C 172.630 172.630 174.038 -1.408 RESID 71 (F): CA 52.609 52.609 56.149 -3.540 RESID 71 (F): CB 39.675 39.675 44.650 -4.975 RESID 71 (F): H 8.824 8.824 8.342 0.482 RESID 72 (I): N 122.867 122.867 120.302 2.565 RESID 72 (I): HA 5.022 5.022 4.534 0.488 RESID 72 (I): CA 56.881 56.881 60.595 -3.714 RESID 72 (I): CB 37.031 37.031 41.767 -4.736 RESID 72 (I): H 9.555 9.555 8.986 0.569 RESID 73 (Q): N 128.422 128.422 128.021 0.401 RESID 73 (Q): HA 5.170 5.170 4.335 0.835 RESID 73 (Q): CA 52.252 52.252 55.707 -3.455 RESID 73 (Q): CB 28.291 28.291 29.559 -1.268 RESID 73 (Q): H 8.964 8.964 8.540 0.424 RESID 74 (L): N 126.707 126.707 125.566 1.141 RESID 74 (L): HA 4.789 4.789 4.644 0.145 RESID 74 (L): CA 50.617 50.617 53.855 -3.238 RESID 74 (L): CB 44.885 44.885 45.813 -0.928 RESID 74 (L): H 8.420 8.420 8.112 0.308 RESID 75 (S): HA 4.284 4.284 4.463 -0.179 RESID 75 (S): CA 55.390 55.390 59.158 -3.768 RESID 75 (S): CB 61.275 61.275 64.060 -2.785 RESID 76 (T): N 116.193 116.193 116.455 -0.262 RESID 76 (T): HA 3.994 3.994 4.184 -0.190 RESID 76 (T): C 174.630 174.630 176.524 -1.894 RESID 76 (T): CA 64.225 64.225 65.374 -1.149 RESID 76 (T): CB 66.003 66.003 68.720 -2.717 RESID 76 (T): H 8.614 8.614 8.487 0.127 RESID 77 (I): N 120.400 120.400 120.041 0.359 RESID 77 (I): HA 3.911 3.911 3.876 0.035 RESID 77 (I): C 175.577 175.577 177.617 -2.040 RESID 77 (I): CA 61.264 61.264 63.945 -2.681 RESID 77 (I): CB 35.379 35.379 36.987 -1.608 RESID 77 (I): H 8.044 8.044 8.349 -0.305 RESID 78 (E): N 120.562 120.562 118.874 1.688 RESID 78 (E): HA 4.062 4.062 4.096 -0.034 RESID 78 (E): C 176.596 176.596 178.511 -1.915 RESID 78 (E): CA 56.355 56.355 59.149 -2.794 RESID 78 (E): CB 27.668 27.668 28.793 -1.125 RESID 78 (E): H 7.548 7.548 8.510 -0.962 RESID 79 (A): N 122.789 122.789 122.476 0.313 RESID 79 (A): HA 3.923 3.923 4.146 -0.223 RESID 79 (A): C 175.736 175.736 179.338 -3.602 RESID 79 (A): CA 52.649 52.649 54.963 -2.314 RESID 79 (A): CB 15.305 15.305 18.198 -2.893 RESID 79 (A): H 9.279 9.279 7.682 1.597 RESID 80 (A): N 118.643 118.643 121.009 -2.366 RESID 80 (A): HA 4.001 4.001 3.831 0.170 RESID 80 (A): C 177.943 177.943 179.690 -1.747 RESID 80 (A): CA 52.521 52.521 55.041 -2.520 RESID 80 (A): CB 15.281 15.281 18.633 -3.352 RESID 80 (A): H 7.688 7.688 7.788 -0.100 RESID 81 (Q): N 116.877 116.877 116.370 0.507 RESID 81 (Q): HA 4.015 4.015 4.070 -0.055 RESID 81 (Q): CA 55.760 55.760 58.163 -2.404 RESID 81 (Q): CB 25.786 25.786 28.376 -2.590 RESID 81 (Q): H 7.593 7.593 8.335 -0.742 RESID 82 (L): N 119.946 119.946 121.441 -1.495 RESID 82 (L): HA 4.121 4.121 4.099 0.022 RESID 82 (L): C 175.358 175.358 178.756 -3.398 RESID 82 (L): CA 54.781 54.781 56.735 -1.954 RESID 82 (L): CB 38.240 38.240 40.712 -2.472 RESID 82 (L): H 8.258 8.258 7.461 0.797 RESID 83 (L): N 119.288 119.288 119.901 -0.613 RESID 83 (L): HA 3.585 3.585 3.857 -0.272 RESID 83 (L): C 175.365 175.365 178.559 -3.194 RESID 83 (L): CA 56.142 56.142 58.450 -2.308 RESID 83 (L): CB 38.875 38.875 41.617 -2.742 RESID 83 (L): H 8.407 8.407 7.649 0.758 RESID 84 (Q): N 115.391 115.391 117.361 -1.970 RESID 84 (Q): HA 3.878 3.878 4.029 -0.151 RESID 84 (Q): C 176.472 176.472 177.806 -1.334 RESID 84 (Q): CA 56.142 56.142 58.472 -2.330 RESID 84 (Q): CB 25.733 25.733 28.470 -2.737 RESID 84 (Q): H 7.347 7.347 7.539 -0.192 RESID 85 (I): N 119.593 119.593 119.582 0.011 RESID 85 (I): HA 3.607 3.607 3.805 -0.198 RESID 85 (I): CA 61.779 61.779 64.048 -2.269 RESID 85 (I): CB 35.948 35.948 38.439 -2.491 RESID 85 (I): H 7.650 7.650 7.739 -0.089 RESID 86 (L): N 116.537 116.537 118.822 -2.285 RESID 86 (L): HA 3.757 3.757 4.024 -0.267 RESID 86 (L): C 177.610 177.610 179.311 -1.701 RESID 86 (L): CA 54.521 54.521 57.147 -2.626 RESID 86 (L): CB 39.226 39.226 40.531 -1.305 RESID 86 (L): H 8.410 8.410 7.752 0.658 RESID 87 (Q): N 115.959 115.959 117.561 -1.602 RESID 87 (Q): HA 4.009 4.009 4.146 -0.137 RESID 87 (Q): C 174.156 174.156 176.852 -2.696 RESID 87 (Q): CA 55.735 55.735 57.947 -2.212 RESID 87 (Q): CB 25.516 25.516 28.333 -2.817 RESID 87 (Q): H 8.406 8.406 7.849 0.557 RESID 88 (A): N 120.044 120.044 120.071 -0.027 RESID 88 (A): HA 4.338 4.338 4.389 -0.051 RESID 88 (A): C 174.373 174.373 176.307 -1.934 RESID 88 (A): CA 48.933 48.933 52.035 -3.102 RESID 88 (A): CB 16.681 16.681 20.183 -3.502 RESID 88 (A): H 7.110 7.110 7.985 -0.875 RESID 89 (L): N 119.696 119.696 116.582 3.114 RESID 89 (L): HA 3.929 3.929 4.915 -0.986 RESID 89 (L): C 175.387 175.387 175.486 -0.099 RESID 89 (L): CA 53.364 53.364 54.454 -1.090 RESID 89 (L): CB 39.775 39.775 43.940 -4.165 RESID 89 (L): H 6.693 6.693 7.510 -0.817 RESID 90 (H): N 120.136 120.136 117.828 2.308 RESID 90 (H): HA 4.419 4.419 4.983 -0.564 RESID 90 (H): CA 50.226 50.226 53.246 -3.020 RESID 90 (H): CB 27.853 27.853 31.446 -3.593 RESID 90 (H): H 8.299 8.299 8.531 -0.232 RESID 91 (P): HA 4.367 4.367 4.791 -0.424 RESID 91 (P): CA 60.550 60.550 61.479 -0.929 RESID 91 (P): CB 29.416 29.416 31.761 -2.345 RESID 92 (P): HA 4.815 4.815 4.369 0.446 RESID 92 (P): CA 59.812 59.812 63.934 -4.122 RESID 92 (P): CB 30.119 30.119 31.888 -1.769 RESID 93 (L): N 121.469 121.469 121.023 0.446 RESID 93 (L): HA 3.954 3.954 4.248 -0.294 RESID 93 (L): CA 53.500 53.500 56.107 -2.607 RESID 93 (L): CB 39.889 39.889 40.411 -0.522 RESID 93 (L): H 8.404 8.404 8.237 0.167 RESID 94 (T): HA 5.276 5.276 4.422 0.854 RESID 94 (T): CA 57.077 57.077 61.181 -4.104 RESID 94 (T): CB 69.076 69.076 69.470 -0.394 RESID 95 (I): N 121.239 121.239 125.372 -4.133 RESID 95 (I): HA 4.184 4.184 3.994 0.190 RESID 95 (I): CA 58.054 58.054 62.478 -4.424 RESID 95 (I): CB 37.534 37.534 38.873 -1.339 RESID 95 (I): H 8.317 8.317 8.342 -0.025 RESID 96 (D): N 130.909 130.909 126.678 4.231 RESID 96 (D): HA 4.292 4.292 4.243 0.049 RESID 96 (D): CA 53.001 53.001 55.319 -2.318 RESID 96 (D): CB 37.114 37.114 40.732 -3.618 RESID 96 (D): H 9.837 9.837 9.044 0.793 RESID 97 (G): N 102.578 102.578 103.687 -1.109 RESID 97 (G): C 170.992 170.992 174.518 -3.526 RESID 97 (G): CA 42.754 42.754 44.908 -2.154 RESID 97 (G): H 8.638 8.638 7.664 0.974 RESID 98 (K): N 120.330 120.330 123.099 -2.769 RESID 98 (K): HA 4.629 4.629 4.411 0.218 RESID 98 (K): C 172.675 172.675 176.362 -3.687 RESID 98 (K): CA 50.304 50.304 54.443 -4.138 RESID 98 (K): CB 31.136 31.136 30.903 0.233 RESID 98 (K): H 7.440 7.440 8.205 -0.765 RESID 99 (T): N 119.612 119.612 115.064 4.548 RESID 99 (T): HA 4.356 4.356 4.036 0.320 RESID 99 (T): C 171.511 171.511 174.442 -2.931 RESID 99 (T): CA 60.382 60.382 61.935 -1.553 RESID 99 (T): CB 65.967 65.967 69.161 -3.194 RESID 99 (T): H 8.626 8.626 7.839 0.787 RESID 100 (I): N 129.389 129.389 124.094 5.295 RESID 100 (I): HA 4.358 4.358 3.965 0.393 RESID 100 (I): C 172.710 172.710 176.151 -3.441 RESID 100 (I): CA 55.202 55.202 60.432 -5.231 RESID 100 (I): CB 34.925 34.925 36.278 -1.353 RESID 100 (I): H 8.463 8.463 8.259 0.204 RESID 101 (N): N 123.767 123.767 125.852 -2.085 RESID 101 (N): HA 4.904 4.904 4.790 0.114 RESID 101 (N): C 170.860 170.860 174.100 -3.240 RESID 101 (N): CA 49.884 49.884 53.295 -3.411 RESID 101 (N): CB 38.364 38.364 39.595 -1.231 RESID 101 (N): H 7.878 7.878 8.411 -0.533 RESID 102 (V): N 122.207 122.207 118.831 3.376 RESID 102 (V): HA 4.933 4.933 4.325 0.608 RESID 102 (V): C 175.222 175.222 173.470 1.752 RESID 102 (V): CA 57.981 57.981 61.344 -3.363 RESID 102 (V): CB 31.183 31.183 33.365 -2.182 RESID 102 (V): H 8.503 8.503 8.215 0.288 RESID 103 (E): N 124.079 124.079 128.770 -4.691 RESID 103 (E): HA 4.557 4.557 4.801 -0.244 RESID 103 (E): CA 51.772 51.772 55.539 -3.767 RESID 103 (E): CB 31.226 31.226 33.965 -2.739 RESID 103 (E): H 8.627 8.627 8.637 -0.010 RESID 104 (F): N 121.287 121.287 117.583 3.704 RESID 104 (F): HA 5.047 5.047 5.102 -0.055 RESID 104 (F): C 173.023 173.023 173.970 -0.947 RESID 104 (F): CA 55.305 55.305 55.517 -0.213 RESID 104 (F): CB 38.342 38.342 41.792 -3.450 RESID 104 (F): H 8.778 8.778 8.620 0.158 RESID 105 (A): N 127.703 127.703 122.085 5.618 RESID 105 (A): HA 4.278 4.278 4.404 -0.126 RESID 105 (A): C 172.939 172.939 176.144 -3.205 RESID 105 (A): CA 48.936 48.936 52.240 -3.304 RESID 105 (A): CB 17.822 17.822 20.029 -2.207 RESID 105 (A): H 8.630 8.630 8.962 -0.332 RESID 106 (K): N 121.259 121.259 119.935 1.324 RESID 106 (K): HA 4.211 4.211 4.187 0.024 RESID 106 (K): C 174.939 174.939 176.431 -1.492 RESID 106 (K): CA 52.995 52.995 56.134 -3.139 RESID 106 (K): CB 30.290 30.290 32.665 -2.375 RESID 106 (K): H 8.289 8.289 7.475 0.814 RESID 107 (G): N 111.965 111.965 109.325 2.640 RESID 107 (G): C 171.215 171.215 173.444 -2.229 RESID 107 (G): CA 42.651 42.651 45.001 -2.350 RESID 107 (G): H 8.921 8.921 8.662 0.259 RESID 108 (S): N 114.479 114.479 118.159 -3.680 RESID 108 (S): HA 4.294 4.294 4.419 -0.125 RESID 108 (S): C 172.040 172.040 174.250 -2.210 RESID 108 (S): CA 55.336 55.336 59.046 -3.710 RESID 108 (S): H 8.197 8.197 8.484 -0.287 RESID 109 (K): N 123.374 123.374 119.429 3.945 RESID 109 (K): HA 4.198 4.198 4.505 -0.307 RESID 109 (K): C 173.967 173.967 174.930 -0.963 RESID 109 (K): CA 53.730 53.730 55.484 -1.754 RESID 109 (K): CB 30.137 30.137 36.328 -6.191 RESID 109 (K): H 8.306 8.306 8.594 -0.288 RESID 110 (R): N 134.189 134.189 122.096 12.093 RESID 110 (R): HA 4.542 4.542 4.640 -0.098 RESID 110 (R): C 173.119 173.119 175.203 -2.084 RESID 110 (R): CA 52.474 52.474 55.958 -3.483 RESID 110 (R): CB 32.296 32.296 30.549 1.747 RESID 111 (D): N 123.210 123.210 123.837 -0.627 RESID 111 (D): HA 4.519 4.519 4.646 -0.127 RESID 111 (D): C 174.187 174.187 176.039 -1.852 RESID 111 (D): CA 52.307 52.307 54.638 -2.331 RESID 111 (D): CB 40.206 40.206 41.382 -1.176 RESID 111 (D): H 8.523 8.523 8.606 -0.083 RESID 112 (M): HA 4.330 4.330 4.619 -0.289 RESID 112 (M): CA 53.074 53.074 55.592 -2.518 RESID 112 (M): CB 30.057 30.057 32.859 -2.802 RESID 113 (A): N 124.061 124.061 123.745 0.316 RESID 113 (A): HA 4.229 4.229 4.542 -0.313 RESID 113 (A): C 175.243 175.243 176.000 -0.757 RESID 113 (A): CA 49.967 49.967 52.824 -2.857 RESID 113 (A): CB 16.436 16.436 19.930 -3.494 RESID 113 (A): H 8.214 8.214 7.813 0.401 RESID 114 (S): N 114.286 114.286 116.667 -2.381 RESID 114 (S): HA 4.376 4.376 4.571 -0.195 RESID 114 (S): CA 55.596 55.596 58.373 -2.777 RESID 114 (S): CB 61.009 61.009 63.461 -2.451 RESID 114 (S): H 8.124 8.124 8.317 -0.193 RESID 119 (R): N 122.813 122.813 125.401 -2.588 RESID 119 (R): HA 4.294 4.294 4.540 -0.246 RESID 119 (R): C 173.654 173.654 174.234 -0.580 RESID 119 (R): CA 53.701 53.701 56.422 -2.721 RESID 119 (R): CB 28.140 28.140 29.548 -1.408 RESID 119 (R): H 8.246 8.246 8.417 -0.171 RESID 120 (I): N 121.624 121.624 122.976 -1.352 RESID 120 (I): HA 4.099 4.099 4.725 -0.626 RESID 120 (I): C 173.651 173.651 175.429 -1.778 RESID 120 (I): CA 58.593 58.593 60.330 -1.737 RESID 120 (I): CB 36.091 36.091 40.902 -4.811 RESID 120 (I): H 8.084 8.084 8.496 -0.412 RESID 121 (S): N 119.953 119.953 117.591 2.362 RESID 121 (S): HA 4.378 4.378 5.348 -0.970 RESID 121 (S): C 170.780 170.780 172.612 -1.832 RESID 121 (S): CA 55.506 55.506 57.794 -2.288 RESID 121 (S): CB 61.571 61.571 65.094 -3.523 RESID 121 (S): H 8.300 8.300 8.841 -0.541 RESID 123 (A): N 119.892 119.892 121.530 -1.638 RESID 123 (A): HA 4.102 4.102 4.430 -0.328 RESID 123 (A): CA 58.473 58.473 52.555 5.918 RESID 123 (A): H 8.305 8.305 8.323 -0.018 RESID 124 (S): N 122.264 122.264 113.798 8.466 RESID 124 (S): HA 4.384 4.384 4.816 -0.432 RESID 124 (S): CA 55.632 55.632 58.000 -2.368 RESID 124 (S): CB 60.925 60.925 64.897 -3.972 RESID 124 (S): H 8.353 8.353 8.007 0.346 RESID 125 (V): N 121.433 121.433 120.586 0.847 RESID 125 (V): HA 4.073 4.073 4.371 -0.298 RESID 125 (V): C 173.240 173.240 175.432 -2.192 RESID 125 (V): CA 59.588 59.588 62.280 -2.692 RESID 125 (V): CB 30.198 30.198 34.032 -3.834 RESID 125 (V): H 8.014 8.014 8.182 -0.168 RESID 126 (A): N 127.185 127.185 127.356 -0.171 RESID 126 (A): HA 4.278 4.278 4.665 -0.387 RESID 126 (A): C 175.118 175.118 178.060 -2.942 RESID 126 (A): CA 49.919 49.919 52.211 -2.292 RESID 126 (A): CB 16.532 16.532 19.575 -3.043 RESID 126 (A): H 8.277 8.277 8.541 -0.264 RESID 127 (S): N 115.148 115.148 116.825 -1.677 RESID 127 (S): HA 4.420 4.420 4.329 0.091 RESID 127 (S): C 172.168 172.168 174.252 -2.084 RESID 127 (S): CA 55.770 55.770 58.467 -2.697 RESID 127 (S): CB 58.992 58.992 62.448 -3.456 RESID 127 (S): H 8.249 8.249 8.459 -0.210 RESID 128 (T): N 115.498 115.498 118.884 -3.386 RESID 128 (T): C 171.392 171.392 173.737 -2.345 RESID 128 (T): CA 59.083 59.083 63.572 -4.489 RESID 128 (T): H 8.050 8.050 7.636 0.414 RESID 129 (A): N 126.543 126.543 128.157 -1.614 RESID 129 (A): HA 4.236 4.236 4.661 -0.425 RESID 129 (A): C 174.650 174.650 176.172 -1.522 RESID 129 (A): CA 49.794 49.794 51.541 -1.747 RESID 129 (A): CB 16.538 16.538 20.557 -4.019 RESID 129 (A): H 8.160 8.160 8.165 -0.005 RESID 130 (I): N 120.371 120.371 115.467 4.904 RESID 130 (I): HA 4.099 4.099 4.753 -0.654 RESID 130 (I): C 173.651 173.651 176.325 -2.674 RESID 130 (I): CA 58.513 58.513 61.484 -2.971 RESID 130 (I): CB 36.091 36.091 39.075 -2.984 RESID 130 (I): H 8.043 8.043 8.968 -0.925 N HA C CA CB H RESID 5 (V): 1.901 -0.336 -1.101 -3.130 -2.878 -0.242 RESID 6 (L): 0.797 -0.843 -1.200 -2.427 -4.533 -0.716 RESID 7 (A): -1.731 -1.061 -0.880 -1.598 -4.928 -0.584 RESID 8 (S): 2.341 -0.625 -0.243 -1.634 -3.912 -0.164 RESID 9 (Q): 1.426 -0.216 -0.486 -3.938 -3.384 -0.441 RESID 10 (A): -1.338 -0.317 -1.136 -2.629 -3.752 -0.238 RESID 11 (L): 2.207 -0.465 -1.414 -1.864 -2.119 0.005 RESID 12 (S): -1.306 ----- -2.513 -2.418 -6.965 0.249 RESID 13 (Q): -2.796 -0.254 ----- -2.175 ----- -0.333 RESID 14 (G): -3.414 ----- ----- -1.985 ----- -0.006 RESID 15 (S): -1.162 -0.404 ----- -1.734 -5.651 -0.211 RESID 16 (E): -2.867 -0.041 ----- -4.607 6.455 -0.249 RESID 17 (P): ----- ----- ----- 2.706 ----- ----- RESID 22 (A): 2.396 -0.358 ----- -1.670 -5.197 -0.194 RESID 23 (N): -1.091 -0.273 -1.755 -3.001 -4.859 -0.334 RESID 24 (D): -5.289 -0.410 ----- -3.052 -4.713 -0.505 RESID 25 (T): -2.900 0.442 ----- -2.628 -2.261 -0.334 RESID 26 (I): -0.376 0.157 -2.680 -2.714 -0.706 0.859 RESID 27 (I): -0.010 0.228 -2.688 -2.505 -3.218 1.394 RESID 28 (L): -2.071 0.257 -3.915 -3.638 -2.638 0.417 RESID 29 (R): 1.351 0.137 -2.867 -2.767 -2.479 0.411 RESID 30 (N): -2.600 -0.014 -1.677 -2.434 -1.852 -0.394 RESID 31 (L): -6.094 -0.664 -0.426 -1.307 -4.728 0.184 RESID 32 (N): 1.277 -0.356 ----- -2.897 -2.454 1.867 RESID 33 (P): ----- -0.133 ----- -3.444 -1.602 ----- RESID 34 (H): -2.617 -0.391 ----- -1.008 -4.052 0.540 RESID 35 (S): -0.064 0.219 ----- ----- -3.605 0.505 RESID 36 (T): 4.011 -0.064 ----- -4.252 -0.966 0.360 RESID 37 (M): 0.422 -0.281 ----- -2.056 -2.819 0.251 RESID 38 (D): -4.485 -0.056 ----- -2.541 -2.382 -0.498 RESID 39 (S): 3.546 0.067 -2.636 -2.669 -1.295 0.342 RESID 40 (I): 2.118 -0.277 -2.680 -1.830 -2.417 -0.150 RESID 41 (L): 0.948 -0.314 0.604 -0.727 -2.683 1.063 RESID 42 (G): 1.369 ----- -0.324 -0.371 ----- 0.724 RESID 43 (A): -0.031 -0.377 -0.621 -1.813 -3.308 0.027 RESID 44 (L): -4.649 -0.187 -4.489 -1.313 -1.193 -0.565 RESID 45 (A): -1.270 0.219 ----- -2.814 -2.436 -1.157 RESID 46 (P): ----- -0.257 ----- -2.221 -3.472 ----- RESID 47 (Y): -4.900 -0.230 ----- -2.242 -1.343 0.434 RESID 48 (A): -1.673 -0.221 -3.862 -2.261 -2.585 0.624 RESID 49 (V): -1.236 -0.574 -1.964 -1.277 -2.634 -0.026 RESID 50 (L): 6.193 -0.271 -2.483 -3.427 -0.049 0.236 RESID 51 (S): 1.357 -0.170 -1.994 -4.003 -2.316 0.348 RESID 52 (S): 2.169 -0.043 -2.052 -1.725 -3.409 0.537 RESID 53 (S): -0.220 -0.176 ----- -1.720 -3.411 0.056 RESID 54 (N): -2.711 0.413 -4.947 -4.283 -0.089 0.264 RESID 55 (V): -0.600 0.385 -3.362 -3.688 -1.516 0.162 RESID 56 (R): 1.234 -0.007 -1.746 -2.634 -4.467 0.095 RESID 57 (V): 3.521 -0.274 -1.609 -1.725 -3.765 0.350 RESID 58 (I): -1.182 -0.158 -3.072 -3.131 -5.078 -0.773 RESID 59 (K): 1.779 -0.221 -2.447 -2.539 -2.142 0.343 RESID 60 (D): 3.274 -0.198 -1.814 -2.776 -1.967 -0.019 RESID 61 (K): 5.679 -0.397 -2.888 -1.646 -3.305 0.248 RESID 62 (Q): -2.434 0.097 -2.014 -2.540 -2.718 -0.143 RESID 63 (T): -1.781 -0.314 ----- -0.778 -3.259 -0.269 RESID 64 (Q): -4.876 -0.818 -2.399 -0.205 -4.643 -0.261 RESID 65 (L): 0.177 -0.129 -1.473 -1.772 -6.256 0.277 RESID 66 (N): -1.322 0.217 -4.404 -3.140 -1.831 0.448 RESID 67 (R): -8.723 0.095 ----- -2.195 -0.394 0.191 RESID 68 (G): 0.641 ----- ----- -3.248 ----- 0.989 RESID 69 (F): -0.716 0.478 -2.468 -2.460 -1.062 -0.957 RESID 70 (A): -0.863 0.385 -2.972 -4.001 -0.665 0.990 RESID 71 (F): 0.645 0.121 -1.408 -3.540 -4.975 0.482 RESID 72 (I): 2.565 0.488 ----- -3.714 -4.736 0.569 RESID 73 (Q): 0.401 0.835 ----- -3.455 -1.268 0.424 RESID 74 (L): 1.141 0.145 ----- -3.238 -0.928 0.308 RESID 75 (S): ----- -0.179 ----- -3.768 -2.785 ----- RESID 76 (T): -0.262 -0.190 -1.894 -1.149 -2.717 0.127 RESID 77 (I): 0.359 0.035 -2.040 -2.681 -1.608 -0.305 RESID 78 (E): 1.688 -0.034 -1.915 -2.794 -1.125 -0.962 RESID 79 (A): 0.313 -0.223 -3.602 -2.314 -2.893 1.597 RESID 80 (A): -2.366 0.170 -1.747 -2.520 -3.352 -0.100 RESID 81 (Q): 0.507 -0.055 ----- -2.404 -2.590 -0.742 RESID 82 (L): -1.495 0.022 -3.398 -1.954 -2.472 0.797 RESID 83 (L): -0.613 -0.272 -3.194 -2.308 -2.742 0.758 RESID 84 (Q): -1.970 -0.151 -1.334 -2.330 -2.737 -0.192 RESID 85 (I): 0.011 -0.198 ----- -2.269 -2.491 -0.089 RESID 86 (L): -2.285 -0.267 -1.701 -2.626 -1.305 0.658 RESID 87 (Q): -1.602 -0.137 -2.696 -2.212 -2.817 0.557 RESID 88 (A): -0.027 -0.051 -1.934 -3.102 -3.502 -0.875 RESID 89 (L): 3.114 -0.986 -0.099 -1.090 -4.165 -0.817 RESID 90 (H): 2.308 -0.564 ----- -3.020 -3.593 -0.232 RESID 91 (P): ----- -0.424 ----- -0.929 -2.345 ----- RESID 92 (P): ----- 0.446 ----- -4.122 -1.769 ----- RESID 93 (L): 0.446 -0.294 ----- -2.607 -0.522 0.167 RESID 94 (T): ----- 0.854 ----- -4.104 -0.394 ----- RESID 95 (I): -4.133 0.190 ----- -4.424 -1.339 -0.025 RESID 96 (D): 4.231 0.049 ----- -2.318 -3.618 0.793 RESID 97 (G): -1.109 ----- -3.526 -2.154 ----- 0.974 RESID 98 (K): -2.769 0.218 -3.687 -4.138 0.233 -0.765 RESID 99 (T): 4.548 0.320 -2.931 -1.553 -3.194 0.787 RESID 100 (I): 5.295 0.393 -3.441 -5.231 -1.353 0.204 RESID 101 (N): -2.085 0.114 -3.240 -3.411 -1.231 -0.533 RESID 102 (V): 3.376 0.608 1.752 -3.363 -2.182 0.288 RESID 103 (E): -4.691 -0.244 ----- -3.767 -2.739 -0.010 RESID 104 (F): 3.704 -0.055 -0.947 -0.213 -3.450 0.158 RESID 105 (A): 5.618 -0.126 -3.205 -3.304 -2.207 -0.332 RESID 106 (K): 1.324 0.024 -1.492 -3.139 -2.375 0.814 RESID 107 (G): 2.640 ----- -2.229 -2.350 ----- 0.259 RESID 108 (S): -3.680 -0.125 -2.210 -3.710 ----- -0.287 RESID 109 (K): 3.945 -0.307 -0.963 -1.754 -6.191 -0.288 RESID 110 (R): 12.093 -0.098 -2.084 -3.483 1.747 ----- RESID 111 (D): -0.627 -0.127 -1.852 -2.331 -1.176 -0.083 RESID 112 (M): ----- -0.289 ----- -2.518 -2.802 ----- RESID 113 (A): 0.316 -0.313 -0.757 -2.857 -3.494 0.401 RESID 114 (S): -2.381 -0.195 ----- -2.777 -2.451 -0.193 RESID 119 (R): -2.588 -0.246 -0.580 -2.721 -1.408 -0.171 RESID 120 (I): -1.352 -0.626 -1.778 -1.737 -4.811 -0.412 RESID 121 (S): 2.362 -0.970 -1.832 -2.288 -3.523 -0.541 RESID 123 (A): -1.638 -0.328 ----- 5.918 ----- -0.018 RESID 124 (S): 8.466 -0.432 ----- -2.368 -3.972 0.346 RESID 125 (V): 0.847 -0.298 -2.192 -2.692 -3.834 -0.168 RESID 126 (A): -0.171 -0.387 -2.942 -2.292 -3.043 -0.264 RESID 127 (S): -1.677 0.091 -2.084 -2.697 -3.456 -0.210 RESID 128 (T): -3.386 ----- -2.345 -4.489 ----- 0.414 RESID 129 (A): -1.614 -0.425 -1.522 -1.747 -4.019 -0.005 RESID 130 (I): 4.904 -0.654 -2.674 -2.971 -2.984 -0.925 DATA CS_STAT_INFO N RMS: 3.069 ppm Count: 110 Average Difference: -0.051 +/- 3.083 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 109 Average Difference: 0.133 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 2.392 ppm Count: 78 Average Difference: 2.095 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 2.794 ppm Count: 117 Average Difference: 2.461 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 3.185 ppm Count: 107 Average Difference: 2.679 +/- 1.730 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 109 Average Difference: -0.080 +/- 0.550 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.117 110.117 107.989 2.128 RESID 4 (G): C 171.413 171.413 172.776 -1.363 RESID 4 (G): CA 42.667 42.667 44.527 -1.860 RESID 4 (G): H 8.391 8.391 8.769 -0.378 RESID 5 (V): N 119.501 119.501 117.963 1.538 RESID 5 (V): HA 4.018 4.018 4.458 -0.440 RESID 5 (V): C 173.738 173.738 174.808 -1.070 RESID 5 (V): CA 59.923 59.923 61.388 -1.464 RESID 5 (V): CB 30.111 30.111 34.010 -3.899 RESID 5 (V): H 7.951 7.951 8.271 -0.320 RESID 6 (L): N 125.484 125.484 126.795 -1.311 RESID 6 (L): HA 4.280 4.280 4.761 -0.481 RESID 6 (L): C 174.708 174.708 175.991 -1.283 RESID 6 (L): CA 52.535 52.535 55.194 -2.659 RESID 6 (L): CB 39.586 39.586 42.048 -2.462 RESID 6 (L): H 8.248 8.248 8.595 -0.347 RESID 7 (A): N 124.939 124.939 127.017 -2.078 RESID 7 (A): HA 4.234 4.234 4.676 -0.442 RESID 7 (A): C 174.865 174.865 175.570 -0.705 RESID 7 (A): CA 50.136 50.136 51.979 -1.843 RESID 7 (A): CB 16.500 16.500 20.628 -4.128 RESID 7 (A): H 8.241 8.241 8.397 -0.156 RESID 8 (S): N 117.901 117.901 115.771 2.130 RESID 8 (S): HA 4.377 4.377 4.779 -0.402 RESID 8 (S): C 172.221 172.221 172.458 -0.237 RESID 8 (S): CA 56.008 56.008 58.209 -2.201 RESID 8 (S): CB 61.008 61.008 63.739 -2.731 RESID 8 (S): H 8.347 8.347 8.687 -0.340 RESID 9 (Q): N 122.019 122.019 122.976 -0.957 RESID 9 (Q): HA 4.302 4.302 4.940 -0.638 RESID 9 (Q): C 173.160 173.160 173.946 -0.786 RESID 9 (Q): CA 53.470 53.470 55.236 -1.766 RESID 9 (Q): CB 26.663 26.663 31.029 -4.366 RESID 9 (Q): H 8.240 8.240 8.661 -0.421 RESID 10 (A): N 124.490 124.490 125.293 -0.803 RESID 10 (A): HA 4.238 4.238 4.658 -0.420 RESID 10 (A): C 175.142 175.142 175.311 -0.169 RESID 10 (A): CA 50.121 50.121 51.714 -1.593 RESID 10 (A): CB 16.322 16.322 20.340 -4.018 RESID 10 (A): H 8.132 8.132 8.494 -0.362 RESID 11 (L): N 120.785 120.785 121.740 -0.955 RESID 11 (L): HA 4.278 4.278 5.113 -0.835 RESID 11 (L): C 174.929 174.929 175.488 -0.559 RESID 11 (L): CA 52.612 52.612 54.535 -1.923 RESID 11 (L): CB 39.647 39.647 44.934 -5.287 RESID 11 (L): H 8.088 8.088 8.738 -0.650 RESID 12 (S): N 116.121 116.121 116.709 -0.588 RESID 12 (S): C 171.977 171.977 172.726 -0.749 RESID 12 (S): CA 55.621 55.621 57.998 -2.377 RESID 12 (S): CB 56.041 56.041 64.056 -8.015 RESID 12 (S): H 8.170 8.170 8.469 -0.299 RESID 13 (Q): N 122.139 122.139 122.055 0.084 RESID 13 (Q): HA 4.312 4.312 5.095 -0.783 RESID 13 (Q): CA 54.059 54.059 55.059 -1.000 RESID 13 (Q): H 8.368 8.368 8.858 -0.490 RESID 14 (G): N 109.259 109.259 110.436 -1.177 RESID 14 (G): CA 42.970 42.970 44.784 -1.814 RESID 14 (G): H 8.378 8.378 8.869 -0.491 RESID 15 (S): N 115.486 115.486 115.153 0.333 RESID 15 (S): HA 4.378 4.378 4.791 -0.413 RESID 15 (S): CA 55.853 55.853 57.756 -1.903 RESID 15 (S): CB 59.406 59.406 66.611 -7.205 RESID 15 (S): H 8.085 8.085 8.707 -0.622 RESID 16 (E): N 120.501 120.501 120.518 -0.017 RESID 16 (E): HA 4.664 4.664 4.647 0.017 RESID 16 (E): CA 50.628 50.628 54.229 -3.601 RESID 16 (E): CB 36.442 36.442 29.425 7.016 RESID 16 (E): H 8.376 8.376 8.538 -0.162 RESID 17 (P): CA 65.700 65.700 62.955 2.745 RESID 22 (A): N 124.130 124.130 122.303 1.827 RESID 22 (A): HA 4.178 4.178 4.571 -0.393 RESID 22 (A): CA 49.746 49.746 52.414 -2.668 RESID 22 (A): CB 16.789 16.789 21.001 -4.212 RESID 22 (A): H 8.096 8.096 7.570 0.526 RESID 23 (N): N 117.516 117.516 118.833 -1.317 RESID 23 (N): HA 4.672 4.672 4.865 -0.193 RESID 23 (N): C 171.179 171.179 173.310 -2.131 RESID 23 (N): CA 50.084 50.084 53.441 -3.357 RESID 23 (N): CB 36.737 36.737 39.537 -2.800 RESID 23 (N): H 8.037 8.037 8.763 -0.726 RESID 24 (D): N 118.387 118.387 116.623 1.764 RESID 24 (D): HA 4.676 4.676 5.166 -0.490 RESID 24 (D): CA 50.660 50.660 53.763 -3.103 RESID 24 (D): CB 40.670 40.670 43.598 -2.928 RESID 24 (D): H 8.198 8.198 7.993 0.205 RESID 25 (T): N 114.224 114.224 117.052 -2.828 RESID 25 (T): HA 5.275 5.275 4.709 0.566 RESID 25 (T): CA 59.162 59.162 61.594 -2.432 RESID 25 (T): CB 68.849 68.849 71.911 -3.062 RESID 25 (T): H 8.090 8.090 8.489 -0.399 RESID 26 (I): N 126.637 126.637 123.882 2.755 RESID 26 (I): HA 4.650 4.650 4.308 0.342 RESID 26 (I): C 171.500 171.500 174.121 -2.621 RESID 26 (I): CA 56.930 56.930 60.372 -3.442 RESID 26 (I): CB 38.159 38.159 41.231 -3.072 RESID 26 (I): H 9.314 9.314 8.844 0.470 RESID 27 (I): N 126.764 126.764 123.259 3.505 RESID 27 (I): HA 4.955 4.955 4.637 0.318 RESID 27 (I): C 171.462 171.462 173.567 -2.105 RESID 27 (I): CA 56.909 56.909 59.549 -2.640 RESID 27 (I): CB 38.397 38.397 42.242 -3.845 RESID 27 (I): H 9.280 9.280 7.907 1.373 RESID 28 (L): N 125.666 125.666 127.028 -1.362 RESID 28 (L): HA 4.858 4.858 4.878 -0.020 RESID 28 (L): C 172.714 172.714 176.496 -3.782 RESID 28 (L): CA 50.153 50.153 52.975 -2.822 RESID 28 (L): CB 39.943 39.943 42.474 -2.531 RESID 28 (L): H 8.791 8.791 8.703 0.088 RESID 29 (R): N 119.656 119.656 120.430 -0.774 RESID 29 (R): HA 5.023 5.023 4.726 0.297 RESID 29 (R): C 172.927 172.927 176.158 -3.231 RESID 29 (R): CA 51.933 51.933 54.783 -2.850 RESID 29 (R): CB 31.298 31.298 33.214 -1.916 RESID 29 (R): H 8.742 8.742 8.721 0.021 RESID 30 (N): N 115.104 115.104 115.855 -0.751 RESID 30 (N): HA 4.319 4.319 4.394 -0.075 RESID 30 (N): C 172.025 172.025 174.367 -2.342 RESID 30 (N): CA 51.550 51.550 54.162 -2.612 RESID 30 (N): CB 35.656 35.656 37.986 -2.330 RESID 30 (N): H 8.292 8.292 8.797 -0.505 RESID 31 (L): N 113.394 113.394 116.900 -3.506 RESID 31 (L): HA 3.915 3.915 4.348 -0.433 RESID 31 (L): C 175.815 175.815 177.684 -1.869 RESID 31 (L): CA 52.148 52.148 55.741 -3.593 RESID 31 (L): CB 39.876 39.876 42.673 -2.797 RESID 31 (L): H 7.602 7.602 7.853 -0.251 RESID 32 (N): N 123.357 123.357 117.954 5.403 RESID 32 (N): HA 4.476 4.476 5.175 -0.699 RESID 32 (N): CA 48.784 48.784 51.009 -2.225 RESID 32 (N): CB 36.284 36.284 39.661 -3.377 RESID 32 (N): H 9.816 9.816 8.431 1.385 RESID 33 (P): HA 4.339 4.339 4.609 -0.270 RESID 33 (P): CA 61.514 61.514 64.777 -3.263 RESID 33 (P): CB 30.320 30.320 31.954 -1.634 RESID 34 (H): N 111.187 111.187 113.586 -2.399 RESID 34 (H): HA 4.402 4.402 4.792 -0.390 RESID 34 (H): CA 53.125 53.125 55.569 -2.444 RESID 34 (H): CB 25.760 25.760 30.833 -5.073 RESID 34 (H): H 8.856 8.856 8.379 0.477 RESID 35 (S): N 118.219 118.219 116.371 1.848 RESID 35 (S): HA 4.718 4.718 4.436 0.282 RESID 35 (S): CB 60.222 60.222 63.872 -3.650 RESID 35 (S): H 8.262 8.262 7.732 0.530 RESID 36 (T): N 114.157 114.157 111.411 2.746 RESID 36 (T): HA 4.545 4.545 4.796 -0.251 RESID 36 (T): CA 56.508 56.508 59.962 -3.454 RESID 36 (T): CB 70.051 70.051 71.924 -1.873 RESID 36 (T): H 8.451 8.451 8.079 0.372 RESID 37 (M): N 119.815 119.815 122.084 -2.269 RESID 37 (M): HA 3.943 3.943 4.103 -0.160 RESID 37 (M): CA 56.204 56.204 59.135 -2.930 RESID 37 (M): CB 28.959 28.959 32.458 -3.499 RESID 37 (M): H 8.928 8.928 8.972 -0.044 RESID 38 (D): N 115.357 115.357 118.414 -3.057 RESID 38 (D): HA 4.301 4.301 4.439 -0.138 RESID 38 (D): CA 54.750 54.750 57.694 -2.944 RESID 38 (D): CB 37.934 37.934 40.116 -2.182 RESID 38 (D): H 8.096 8.096 8.803 -0.707 RESID 39 (S): N 118.933 118.933 116.054 2.879 RESID 39 (S): HA 4.253 4.253 4.143 0.110 RESID 39 (S): C 174.818 174.818 175.671 -0.853 RESID 39 (S): CA 58.767 58.767 61.686 -2.919 RESID 39 (S): CB 61.631 61.631 63.039 -1.408 RESID 39 (S): H 8.088 8.088 7.738 0.350 RESID 40 (I): N 124.376 124.376 120.116 4.260 RESID 40 (I): HA 3.538 3.538 3.911 -0.373 RESID 40 (I): C 174.358 174.358 177.106 -2.748 RESID 40 (I): CA 62.936 62.936 64.037 -1.101 RESID 40 (I): CB 35.725 35.725 38.096 -2.371 RESID 40 (I): H 8.009 8.009 7.878 0.131 RESID 41 (L): N 117.914 117.914 120.744 -2.830 RESID 41 (L): HA 3.818 3.818 3.890 -0.072 RESID 41 (L): C 178.292 178.292 179.262 -0.970 RESID 41 (L): CA 55.496 55.496 58.900 -3.404 RESID 41 (L): CB 38.574 38.574 41.129 -2.555 RESID 41 (L): H 8.574 8.574 7.646 0.928 RESID 42 (G): N 105.053 105.053 105.039 0.014 RESID 42 (G): C 173.318 173.318 175.305 -1.987 RESID 42 (G): CA 44.283 44.283 46.680 -2.397 RESID 42 (G): H 8.207 8.207 8.245 -0.038 RESID 43 (A): N 122.411 122.411 122.566 -0.155 RESID 43 (A): HA 4.245 4.245 4.080 0.165 RESID 43 (A): C 176.200 176.200 178.169 -1.969 RESID 43 (A): CA 51.148 51.148 54.163 -3.015 RESID 43 (A): CB 17.381 17.381 19.376 -1.995 RESID 43 (A): H 7.571 7.571 7.511 0.060 RESID 44 (L): N 113.121 113.121 115.914 -2.793 RESID 44 (L): HA 4.514 4.514 4.616 -0.102 RESID 44 (L): C 174.187 174.187 178.575 -4.388 RESID 44 (L): CA 52.247 52.247 54.499 -2.252 RESID 44 (L): CB 40.210 40.210 42.434 -2.224 RESID 44 (L): H 7.533 7.533 7.591 -0.058 RESID 45 (A): N 123.574 123.574 124.876 -1.302 RESID 45 (A): HA 4.313 4.313 4.056 0.257 RESID 45 (A): CA 53.187 53.187 56.738 -3.551 RESID 45 (A): CB 14.134 14.134 16.213 -2.079 RESID 45 (A): H 7.398 7.398 8.418 -1.020 RESID 46 (P): HA 4.043 4.043 4.236 -0.193 RESID 46 (P): CA 61.784 61.784 64.159 -2.374 RESID 46 (P): CB 27.999 27.999 31.168 -3.169 RESID 47 (Y): N 114.404 114.404 117.589 -3.185 RESID 47 (Y): HA 4.527 4.527 4.753 -0.226 RESID 47 (Y): CA 54.406 54.406 55.921 -1.515 RESID 47 (Y): CB 37.537 37.537 38.697 -1.160 RESID 47 (Y): H 7.897 7.897 7.655 0.242 RESID 48 (A): N 119.845 119.845 120.612 -0.767 RESID 48 (A): HA 4.360 4.360 4.606 -0.246 RESID 48 (A): C 171.938 171.938 175.703 -3.765 RESID 48 (A): CA 49.129 49.129 51.326 -2.197 RESID 48 (A): CB 19.614 19.614 22.120 -2.506 RESID 48 (A): H 8.083 8.083 7.324 0.759 RESID 49 (V): N 122.528 122.528 122.588 -0.060 RESID 49 (V): HA 3.904 3.904 4.492 -0.588 RESID 49 (V): C 172.490 172.490 174.755 -2.265 RESID 49 (V): CA 60.373 60.373 61.644 -1.271 RESID 49 (V): CB 28.257 28.257 30.892 -2.635 RESID 49 (V): H 8.414 8.414 8.407 0.007 RESID 50 (L): N 127.924 127.924 123.340 4.584 RESID 50 (L): HA 4.650 4.650 5.044 -0.394 RESID 50 (L): C 172.488 172.488 175.134 -2.646 RESID 50 (L): CA 50.523 50.523 54.069 -3.546 RESID 50 (L): CB 42.647 42.647 43.638 -0.991 RESID 50 (L): H 7.904 7.904 7.922 -0.018 RESID 51 (S): N 114.999 114.999 114.133 0.866 RESID 51 (S): HA 4.783 4.783 4.835 -0.052 RESID 51 (S): C 172.827 172.827 174.519 -1.692 RESID 51 (S): CA 53.708 53.708 57.525 -3.817 RESID 51 (S): CB 63.424 63.424 65.900 -2.476 RESID 51 (S): H 8.623 8.623 8.855 -0.232 RESID 52 (S): N 118.355 118.355 114.691 3.664 RESID 52 (S): HA 4.301 4.301 4.264 0.037 RESID 52 (S): C 173.242 173.242 175.482 -2.240 RESID 52 (S): CA 58.709 58.709 60.125 -1.416 RESID 52 (S): CB 59.826 59.826 62.704 -2.878 RESID 52 (S): H 9.117 9.117 8.670 0.447 RESID 53 (S): N 114.926 114.926 116.105 -1.179 RESID 53 (S): HA 4.292 4.292 4.335 -0.043 RESID 53 (S): CA 57.882 57.882 60.313 -2.431 RESID 53 (S): CB 60.220 60.220 63.660 -3.440 RESID 53 (S): H 8.014 8.014 7.880 0.134 RESID 54 (N): N 116.432 116.432 117.838 -1.406 RESID 54 (N): HA 4.914 4.914 4.612 0.302 RESID 54 (N): C 170.744 170.744 175.732 -4.988 RESID 54 (N): CA 52.054 52.054 55.340 -3.285 RESID 54 (N): CB 38.952 38.952 39.058 -0.106 RESID 54 (N): H 7.996 7.996 7.830 0.166 RESID 55 (V): N 118.877 118.877 119.833 -0.956 RESID 55 (V): HA 4.891 4.891 4.212 0.679 RESID 55 (V): C 171.238 171.238 175.648 -4.410 RESID 55 (V): CA 58.709 58.709 63.509 -4.800 RESID 55 (V): CB 31.652 31.652 31.284 0.368 RESID 55 (V): H 7.421 7.421 7.386 0.035 RESID 56 (R): N 125.757 125.757 126.198 -0.441 RESID 56 (R): HA 4.708 4.708 4.692 0.016 RESID 56 (R): C 172.321 172.321 174.317 -1.996 RESID 56 (R): CA 51.878 51.878 53.991 -2.113 RESID 56 (R): CB 30.211 30.211 34.389 -4.178 RESID 56 (R): H 9.011 9.011 8.816 0.195 RESID 57 (V): N 125.646 125.646 123.191 2.455 RESID 57 (V): HA 3.878 3.878 4.203 -0.325 RESID 57 (V): C 172.129 172.129 174.167 -2.038 RESID 57 (V): CA 59.043 59.043 60.761 -1.718 RESID 57 (V): CB 30.019 30.019 34.066 -4.046 RESID 57 (V): H 8.794 8.794 8.378 0.416 RESID 58 (I): N 127.547 127.547 130.165 -2.618 RESID 58 (I): HA 4.049 4.049 4.241 -0.192 RESID 58 (I): C 172.672 172.672 174.892 -2.220 RESID 58 (I): CA 57.246 57.246 60.084 -2.837 RESID 58 (I): CB 32.839 32.839 36.693 -3.854 RESID 58 (I): H 7.259 7.259 8.338 -1.079 RESID 59 (K): N 127.231 127.231 125.507 1.724 RESID 59 (K): HA 4.532 4.532 4.831 -0.299 RESID 59 (K): C 173.119 173.119 175.485 -2.366 RESID 59 (K): CA 52.444 52.444 54.006 -1.562 RESID 59 (K): CB 32.374 32.374 34.777 -2.403 RESID 59 (K): H 8.571 8.571 8.320 0.251 RESID 60 (D): N 123.232 123.232 119.878 3.354 RESID 60 (D): HA 4.496 4.496 4.517 -0.021 RESID 60 (D): C 174.118 174.118 176.976 -2.858 RESID 60 (D): CA 50.786 50.786 53.852 -3.066 RESID 60 (D): CB 40.058 40.058 42.479 -2.421 RESID 60 (D): H 8.527 8.527 8.433 0.094 RESID 61 (K): N 125.977 125.977 123.381 2.596 RESID 61 (K): HA 3.918 3.918 4.252 -0.334 RESID 61 (K): C 174.696 174.696 177.392 -2.696 RESID 61 (K): CA 56.017 56.017 58.036 -2.019 RESID 61 (K): CB 29.813 29.813 32.675 -2.862 RESID 61 (K): H 8.770 8.770 8.635 0.135 RESID 62 (Q): N 116.732 116.732 118.446 -1.714 RESID 62 (Q): HA 4.252 4.252 4.127 0.125 RESID 62 (Q): C 174.793 174.793 177.364 -2.571 RESID 62 (Q): CA 55.001 55.001 57.864 -2.863 RESID 62 (Q): CB 26.516 26.516 29.173 -2.657 RESID 62 (Q): H 8.538 8.538 8.328 0.210 RESID 63 (T): N 108.519 108.519 110.917 -2.398 RESID 63 (T): HA 4.265 4.265 4.392 -0.127 RESID 63 (T): CA 59.302 59.302 60.618 -1.316 RESID 63 (T): CB 67.891 67.891 70.117 -2.225 RESID 63 (T): H 7.882 7.882 8.587 -0.705 RESID 64 (Q): N 113.890 113.890 117.804 -3.914 RESID 64 (Q): HA 3.829 3.829 4.610 -0.781 RESID 64 (Q): C 172.129 172.129 174.974 -2.845 RESID 64 (Q): CA 54.560 54.560 54.699 -0.139 RESID 64 (Q): CB 23.812 23.812 29.184 -5.372 RESID 64 (Q): H 8.188 8.188 8.379 -0.191 RESID 65 (L): N 119.516 119.516 121.723 -2.207 RESID 65 (L): HA 4.463 4.463 4.606 -0.143 RESID 65 (L): C 174.174 174.174 176.189 -2.015 RESID 65 (L): CA 51.024 51.024 53.547 -2.523 RESID 65 (L): CB 39.608 39.608 43.617 -4.009 RESID 65 (L): H 7.682 7.682 7.299 0.383 RESID 66 (N): N 117.776 117.776 119.638 -1.862 RESID 66 (N): HA 4.958 4.958 4.663 0.295 RESID 66 (N): C 171.913 171.913 176.589 -4.676 RESID 66 (N): CA 50.440 50.440 53.886 -3.446 RESID 66 (N): CB 36.771 36.771 38.799 -2.028 RESID 66 (N): H 8.771 8.771 8.158 0.614 RESID 67 (R): N 117.508 117.508 124.303 -6.795 RESID 67 (R): HA 4.193 4.193 4.304 -0.111 RESID 67 (R): CA 53.615 53.615 57.503 -3.888 RESID 67 (R): CB 28.137 28.137 29.991 -1.854 RESID 67 (R): H 8.313 8.313 8.656 -0.343 RESID 68 (G): N 107.904 107.904 106.476 1.428 RESID 68 (G): CA 42.842 42.842 44.959 -2.117 RESID 68 (G): H 9.437 9.437 8.492 0.945 RESID 69 (F): N 113.804 113.804 115.503 -1.699 RESID 69 (F): HA 5.754 5.754 5.452 0.302 RESID 69 (F): C 170.151 170.151 172.791 -2.640 RESID 69 (F): CA 51.625 51.625 55.056 -3.431 RESID 69 (F): CB 39.587 39.587 41.208 -1.621 RESID 69 (F): H 6.750 6.750 7.260 -0.510 RESID 70 (A): N 118.965 118.965 119.658 -0.693 RESID 70 (A): HA 4.807 4.807 4.857 -0.050 RESID 70 (A): C 171.693 171.693 174.942 -3.249 RESID 70 (A): CA 47.155 47.155 51.127 -3.973 RESID 70 (A): CB 21.153 21.153 22.275 -1.122 RESID 70 (A): H 8.526 8.526 8.339 0.187 RESID 71 (F): N 117.469 117.469 117.667 -0.198 RESID 71 (F): HA 5.537 5.537 5.486 0.051 RESID 71 (F): C 172.630 172.630 174.297 -1.667 RESID 71 (F): CA 52.609 52.609 56.405 -3.796 RESID 71 (F): CB 39.675 39.675 44.665 -4.990 RESID 71 (F): H 8.824 8.824 9.099 -0.275 RESID 72 (I): N 122.867 122.867 120.172 2.695 RESID 72 (I): HA 5.022 5.022 4.696 0.326 RESID 72 (I): CA 56.881 56.881 60.606 -3.725 RESID 72 (I): CB 37.031 37.031 41.678 -4.647 RESID 72 (I): H 9.555 9.555 9.337 0.218 RESID 73 (Q): N 128.422 128.422 127.811 0.611 RESID 73 (Q): HA 5.170 5.170 4.293 0.877 RESID 73 (Q): CA 52.252 52.252 56.209 -3.957 RESID 73 (Q): CB 28.291 28.291 29.029 -0.738 RESID 73 (Q): H 8.964 8.964 8.290 0.674 RESID 74 (L): N 126.707 126.707 124.277 2.430 RESID 74 (L): HA 4.789 4.789 4.575 0.214 RESID 74 (L): CA 50.617 50.617 53.228 -2.611 RESID 74 (L): CB 44.885 44.885 46.097 -1.212 RESID 74 (L): H 8.420 8.420 8.302 0.118 RESID 75 (S): HA 4.284 4.284 4.373 -0.089 RESID 75 (S): CA 55.390 55.390 58.714 -3.324 RESID 75 (S): CB 61.275 61.275 64.370 -3.095 RESID 76 (T): N 116.193 116.193 118.813 -2.620 RESID 76 (T): HA 3.994 3.994 4.260 -0.266 RESID 76 (T): C 174.630 174.630 176.410 -1.780 RESID 76 (T): CA 64.225 64.225 66.409 -2.184 RESID 76 (T): CB 66.003 66.003 68.668 -2.665 RESID 76 (T): H 8.614 8.614 8.819 -0.205 RESID 77 (I): N 120.400 120.400 118.676 1.724 RESID 77 (I): HA 3.911 3.911 4.119 -0.208 RESID 77 (I): C 175.577 175.577 177.660 -2.083 RESID 77 (I): CA 61.264 61.264 62.937 -1.673 RESID 77 (I): CB 35.379 35.379 37.169 -1.790 RESID 77 (I): H 8.044 8.044 8.458 -0.414 RESID 78 (E): N 120.562 120.562 120.879 -0.317 RESID 78 (E): HA 4.062 4.062 4.230 -0.168 RESID 78 (E): C 176.596 176.596 178.897 -2.301 RESID 78 (E): CA 56.355 56.355 59.963 -3.608 RESID 78 (E): CB 27.668 27.668 29.219 -1.551 RESID 78 (E): H 7.548 7.548 8.717 -1.169 RESID 79 (A): N 122.789 122.789 122.023 0.766 RESID 79 (A): HA 3.923 3.923 3.898 0.025 RESID 79 (A): C 175.736 175.736 179.246 -3.510 RESID 79 (A): CA 52.649 52.649 55.198 -2.549 RESID 79 (A): CB 15.305 15.305 17.899 -2.594 RESID 79 (A): H 9.279 9.279 8.550 0.729 RESID 80 (A): N 118.643 118.643 121.043 -2.400 RESID 80 (A): HA 4.001 4.001 4.387 -0.386 RESID 80 (A): C 177.943 177.943 179.911 -1.968 RESID 80 (A): CA 52.521 52.521 55.083 -2.562 RESID 80 (A): CB 15.281 15.281 18.372 -3.091 RESID 80 (A): H 7.688 7.688 7.377 0.311 RESID 81 (Q): N 116.877 116.877 118.452 -1.575 RESID 81 (Q): HA 4.015 4.015 4.067 -0.052 RESID 81 (Q): CA 55.760 55.760 58.523 -2.763 RESID 81 (Q): CB 25.786 25.786 28.431 -2.645 RESID 81 (Q): H 7.593 7.593 8.414 -0.821 RESID 82 (L): N 119.946 119.946 121.340 -1.394 RESID 82 (L): HA 4.121 4.121 4.012 0.109 RESID 82 (L): C 175.358 175.358 179.035 -3.677 RESID 82 (L): CA 54.781 54.781 57.316 -2.535 RESID 82 (L): CB 38.240 38.240 41.750 -3.510 RESID 82 (L): H 8.258 8.258 7.991 0.267 RESID 83 (L): N 119.288 119.288 119.506 -0.218 RESID 83 (L): HA 3.585 3.585 3.915 -0.330 RESID 83 (L): C 175.365 175.365 178.402 -3.037 RESID 83 (L): CA 56.142 56.142 58.535 -2.393 RESID 83 (L): CB 38.875 38.875 41.967 -3.092 RESID 83 (L): H 8.407 8.407 7.636 0.771 RESID 84 (Q): N 115.391 115.391 117.671 -2.280 RESID 84 (Q): HA 3.878 3.878 4.096 -0.218 RESID 84 (Q): C 176.472 176.472 177.643 -1.171 RESID 84 (Q): CA 56.142 56.142 58.321 -2.179 RESID 84 (Q): CB 25.733 25.733 28.735 -3.002 RESID 84 (Q): H 7.347 7.347 7.728 -0.381 RESID 85 (I): N 119.593 119.593 119.691 -0.098 RESID 85 (I): HA 3.607 3.607 3.789 -0.182 RESID 85 (I): CA 61.779 61.779 63.932 -2.153 RESID 85 (I): CB 35.948 35.948 38.356 -2.408 RESID 85 (I): H 7.650 7.650 7.528 0.122 RESID 86 (L): N 116.537 116.537 120.926 -4.389 RESID 86 (L): HA 3.757 3.757 3.984 -0.227 RESID 86 (L): C 177.610 177.610 179.307 -1.697 RESID 86 (L): CA 54.521 54.521 58.322 -3.801 RESID 86 (L): CB 39.226 39.226 41.477 -2.251 RESID 86 (L): H 8.410 8.410 8.383 0.027 RESID 87 (Q): N 115.959 115.959 117.443 -1.484 RESID 87 (Q): HA 4.009 4.009 4.098 -0.089 RESID 87 (Q): C 174.156 174.156 176.725 -2.569 RESID 87 (Q): CA 55.735 55.735 57.905 -2.170 RESID 87 (Q): CB 25.516 25.516 28.483 -2.966 RESID 87 (Q): H 8.406 8.406 7.927 0.479 RESID 88 (A): N 120.044 120.044 120.150 -0.106 RESID 88 (A): HA 4.338 4.338 4.479 -0.141 RESID 88 (A): C 174.373 174.373 176.209 -1.836 RESID 88 (A): CA 48.933 48.933 52.147 -3.214 RESID 88 (A): CB 16.681 16.681 20.026 -3.345 RESID 88 (A): H 7.110 7.110 7.744 -0.634 RESID 89 (L): N 119.696 119.696 117.125 2.571 RESID 89 (L): HA 3.929 3.929 4.901 -0.972 RESID 89 (L): C 175.387 175.387 174.932 0.455 RESID 89 (L): CA 53.364 53.364 54.176 -0.812 RESID 89 (L): CB 39.775 39.775 43.544 -3.768 RESID 89 (L): H 6.693 6.693 7.517 -0.824 RESID 90 (H): N 120.136 120.136 113.914 6.222 RESID 90 (H): HA 4.419 4.419 5.018 -0.599 RESID 90 (H): CA 50.226 50.226 52.756 -2.530 RESID 90 (H): CB 27.853 27.853 29.904 -2.051 RESID 90 (H): H 8.299 8.299 7.745 0.554 RESID 91 (P): HA 4.367 4.367 4.651 -0.284 RESID 91 (P): CA 60.550 60.550 61.746 -1.196 RESID 91 (P): CB 29.416 29.416 31.829 -2.413 RESID 92 (P): HA 4.815 4.815 4.531 0.284 RESID 92 (P): CA 59.812 59.812 63.963 -4.151 RESID 92 (P): CB 30.119 30.119 32.121 -2.002 RESID 93 (L): N 121.469 121.469 119.729 1.740 RESID 93 (L): HA 3.954 3.954 4.591 -0.637 RESID 93 (L): CA 53.500 53.500 54.510 -1.010 RESID 93 (L): CB 39.889 39.889 44.955 -5.066 RESID 93 (L): H 8.404 8.404 7.594 0.810 RESID 94 (T): HA 5.276 5.276 4.650 0.626 RESID 94 (T): CA 57.077 57.077 61.247 -4.170 RESID 94 (T): CB 69.076 69.076 71.074 -1.998 RESID 95 (I): N 121.239 121.239 122.767 -1.528 RESID 95 (I): HA 4.184 4.184 4.430 -0.246 RESID 95 (I): CA 58.054 58.054 59.739 -1.685 RESID 95 (I): CB 37.534 37.534 40.235 -2.701 RESID 95 (I): H 8.317 8.317 7.995 0.322 RESID 96 (D): N 130.909 130.909 125.467 5.442 RESID 96 (D): HA 4.292 4.292 4.290 0.002 RESID 96 (D): CA 53.001 53.001 55.519 -2.518 RESID 96 (D): CB 37.114 37.114 39.669 -2.555 RESID 96 (D): H 9.837 9.837 8.917 0.920 RESID 97 (G): N 102.578 102.578 104.125 -1.547 RESID 97 (G): C 170.992 170.992 174.541 -3.549 RESID 97 (G): CA 42.754 42.754 45.363 -2.609 RESID 97 (G): H 8.638 8.638 8.268 0.370 RESID 98 (K): N 120.330 120.330 119.523 0.807 RESID 98 (K): HA 4.629 4.629 4.248 0.381 RESID 98 (K): C 172.675 172.675 176.545 -3.870 RESID 98 (K): CA 50.304 50.304 56.402 -6.098 RESID 98 (K): CB 31.136 31.136 33.501 -2.365 RESID 98 (K): H 7.440 7.440 7.991 -0.551 RESID 99 (T): N 119.612 119.612 109.145 10.467 RESID 99 (T): HA 4.356 4.356 4.551 -0.195 RESID 99 (T): C 171.511 171.511 172.405 -0.894 RESID 99 (T): CA 60.382 60.382 60.805 -0.423 RESID 99 (T): CB 65.967 65.967 71.131 -5.164 RESID 99 (T): H 8.626 8.626 8.515 0.111 RESID 100 (I): N 129.389 129.389 120.205 9.184 RESID 100 (I): HA 4.358 4.358 4.695 -0.337 RESID 100 (I): C 172.710 172.710 175.342 -2.632 RESID 100 (I): CA 55.202 55.202 59.172 -3.970 RESID 100 (I): CB 34.925 34.925 38.362 -3.437 RESID 100 (I): H 8.463 8.463 8.397 0.066 RESID 101 (N): N 123.767 123.767 125.157 -1.390 RESID 101 (N): HA 4.904 4.904 4.863 0.041 RESID 101 (N): C 170.860 170.860 174.879 -4.019 RESID 101 (N): CA 49.884 49.884 52.726 -2.842 RESID 101 (N): CB 38.364 38.364 40.062 -1.698 RESID 101 (N): H 7.878 7.878 8.830 -0.952 RESID 102 (V): N 122.207 122.207 120.271 1.936 RESID 102 (V): HA 4.933 4.933 4.134 0.799 RESID 102 (V): C 175.222 175.222 175.264 -0.042 RESID 102 (V): CA 57.981 57.981 62.787 -4.806 RESID 102 (V): CB 31.183 31.183 32.970 -1.787 RESID 102 (V): H 8.503 8.503 8.375 0.128 RESID 103 (E): N 124.079 124.079 122.645 1.434 RESID 103 (E): HA 4.557 4.557 4.519 0.038 RESID 103 (E): CA 51.772 51.772 56.097 -4.325 RESID 103 (E): CB 31.226 31.226 34.092 -2.866 RESID 103 (E): H 8.627 8.627 8.489 0.138 RESID 104 (F): N 121.287 121.287 121.425 -0.138 RESID 104 (F): HA 5.047 5.047 4.925 0.122 RESID 104 (F): C 173.023 173.023 174.769 -1.746 RESID 104 (F): CA 55.305 55.305 56.161 -0.856 RESID 104 (F): CB 38.342 38.342 40.637 -2.295 RESID 104 (F): H 8.778 8.778 8.830 -0.052 RESID 105 (A): N 127.703 127.703 131.893 -4.190 RESID 105 (A): HA 4.278 4.278 4.357 -0.079 RESID 105 (A): C 172.939 172.939 177.083 -4.144 RESID 105 (A): CA 48.936 48.936 51.913 -2.977 RESID 105 (A): CB 17.822 17.822 17.461 0.361 RESID 105 (A): H 8.630 8.630 8.579 0.052 RESID 106 (K): N 121.259 121.259 121.890 -0.631 RESID 106 (K): HA 4.211 4.211 4.356 -0.145 RESID 106 (K): C 174.939 174.939 177.044 -2.105 RESID 106 (K): CA 52.995 52.995 56.345 -3.350 RESID 106 (K): CB 30.290 30.290 33.202 -2.912 RESID 106 (K): H 8.289 8.289 7.814 0.475 RESID 107 (G): N 111.965 111.965 109.847 2.118 RESID 107 (G): C 171.215 171.215 174.048 -2.833 RESID 107 (G): CA 42.651 42.651 44.021 -1.370 RESID 107 (G): H 8.921 8.921 8.346 0.575 RESID 108 (S): N 114.479 114.479 115.537 -1.058 RESID 108 (S): HA 4.294 4.294 4.256 0.038 RESID 108 (S): C 172.040 172.040 174.732 -2.692 RESID 108 (S): CA 55.336 55.336 59.249 -3.913 RESID 108 (S): H 8.197 8.197 8.364 -0.167 RESID 109 (K): N 123.374 123.374 125.266 -1.892 RESID 109 (K): HA 4.198 4.198 4.143 0.055 RESID 109 (K): C 173.967 173.967 176.154 -2.187 RESID 109 (K): CA 53.730 53.730 57.192 -3.462 RESID 109 (K): CB 30.137 30.137 32.487 -2.350 RESID 109 (K): H 8.306 8.306 8.368 -0.062 RESID 110 (R): N 134.189 134.189 122.379 11.810 RESID 110 (R): HA 4.542 4.542 4.604 -0.062 RESID 110 (R): C 173.119 173.119 174.369 -1.250 RESID 110 (R): CA 52.474 52.474 55.290 -2.816 RESID 110 (R): CB 32.296 32.296 31.657 0.639 RESID 111 (D): N 123.210 123.210 124.310 -1.100 RESID 111 (D): HA 4.519 4.519 5.199 -0.680 RESID 111 (D): C 174.187 174.187 175.447 -1.260 RESID 111 (D): CA 52.307 52.307 53.053 -0.747 RESID 111 (D): CB 40.206 40.206 43.289 -3.083 RESID 111 (D): H 8.523 8.523 8.747 -0.224 RESID 112 (M): HA 4.330 4.330 4.561 -0.231 RESID 112 (M): CA 53.074 53.074 54.765 -1.691 RESID 112 (M): CB 30.057 30.057 34.963 -4.906 RESID 113 (A): N 124.061 124.061 125.363 -1.302 RESID 113 (A): HA 4.229 4.229 4.750 -0.521 RESID 113 (A): C 175.243 175.243 176.501 -1.258 RESID 113 (A): CA 49.967 49.967 52.778 -2.811 RESID 113 (A): CB 16.436 16.436 19.262 -2.826 RESID 113 (A): H 8.214 8.214 8.391 -0.177 RESID 114 (S): N 114.286 114.286 116.515 -2.229 RESID 114 (S): HA 4.376 4.376 4.447 -0.071 RESID 114 (S): CA 55.596 55.596 58.813 -3.217 RESID 114 (S): CB 61.009 61.009 63.612 -2.603 RESID 114 (S): H 8.124 8.124 8.352 -0.228 RESID 119 (R): N 122.813 122.813 126.940 -4.127 RESID 119 (R): HA 4.294 4.294 4.613 -0.319 RESID 119 (R): C 173.654 173.654 174.113 -0.459 RESID 119 (R): CA 53.701 53.701 56.604 -2.903 RESID 119 (R): CB 28.140 28.140 30.462 -2.322 RESID 119 (R): H 8.246 8.246 8.437 -0.191 RESID 120 (I): N 121.624 121.624 122.646 -1.022 RESID 120 (I): HA 4.099 4.099 4.565 -0.466 RESID 120 (I): C 173.651 173.651 175.767 -2.116 RESID 120 (I): CA 58.593 58.593 60.694 -2.101 RESID 120 (I): CB 36.091 36.091 40.391 -4.300 RESID 120 (I): H 8.084 8.084 8.081 0.003 RESID 121 (S): N 119.953 119.953 118.015 1.938 RESID 121 (S): HA 4.378 4.378 5.198 -0.820 RESID 121 (S): C 170.780 170.780 172.626 -1.846 RESID 121 (S): CA 55.506 55.506 57.842 -2.336 RESID 121 (S): CB 61.571 61.571 64.827 -3.256 RESID 121 (S): H 8.300 8.300 8.737 -0.437 RESID 123 (A): N 119.892 119.892 120.809 -0.917 RESID 123 (A): HA 4.102 4.102 4.393 -0.291 RESID 123 (A): CA 58.473 58.473 52.350 6.122 RESID 123 (A): H 8.305 8.305 8.356 -0.051 RESID 124 (S): N 122.264 122.264 113.168 9.096 RESID 124 (S): HA 4.384 4.384 5.211 -0.827 RESID 124 (S): CA 55.632 55.632 58.061 -2.429 RESID 124 (S): CB 60.925 60.925 65.595 -4.670 RESID 124 (S): H 8.353 8.353 8.207 0.146 RESID 125 (V): N 121.433 121.433 119.588 1.845 RESID 125 (V): HA 4.073 4.073 4.950 -0.877 RESID 125 (V): C 173.240 173.240 173.900 -0.660 RESID 125 (V): CA 59.588 59.588 61.758 -2.170 RESID 125 (V): CB 30.198 30.198 34.081 -3.883 RESID 125 (V): H 8.014 8.014 8.689 -0.675 RESID 126 (A): N 127.185 127.185 126.750 0.435 RESID 126 (A): HA 4.278 4.278 5.222 -0.944 RESID 126 (A): C 175.118 175.118 175.821 -0.703 RESID 126 (A): CA 49.919 49.919 51.675 -1.756 RESID 126 (A): CB 16.532 16.532 21.221 -4.689 RESID 126 (A): H 8.277 8.277 8.530 -0.253 RESID 127 (S): N 115.148 115.148 115.454 -0.306 RESID 127 (S): HA 4.420 4.420 4.553 -0.133 RESID 127 (S): C 172.168 172.168 174.569 -2.401 RESID 127 (S): CA 55.770 55.770 58.589 -2.819 RESID 127 (S): CB 58.992 58.992 63.562 -4.570 RESID 127 (S): H 8.249 8.249 8.938 -0.689 RESID 128 (T): N 115.498 115.498 115.918 -0.420 RESID 128 (T): C 171.392 171.392 173.510 -2.118 RESID 128 (T): CA 59.083 59.083 61.954 -2.871 RESID 128 (T): H 8.050 8.050 8.035 0.015 RESID 129 (A): N 126.543 126.543 124.232 2.311 RESID 129 (A): HA 4.236 4.236 4.987 -0.751 RESID 129 (A): C 174.650 174.650 175.909 -1.259 RESID 129 (A): CA 49.794 49.794 51.237 -1.443 RESID 129 (A): CB 16.538 16.538 20.449 -3.911 RESID 129 (A): H 8.160 8.160 8.782 -0.622 RESID 130 (I): N 120.371 120.371 115.820 4.551 RESID 130 (I): HA 4.099 4.099 4.552 -0.453 RESID 130 (I): C 173.651 173.651 174.383 -0.732 RESID 130 (I): CA 58.513 58.513 60.407 -1.894 RESID 130 (I): CB 36.091 36.091 39.301 -3.210 RESID 130 (I): H 8.043 8.043 8.124 -0.081 N HA C CA CB H RESID 5 (V): 1.538 -0.440 -1.070 -1.464 -3.899 -0.320 RESID 6 (L): -1.311 -0.481 -1.283 -2.659 -2.462 -0.347 RESID 7 (A): -2.078 -0.442 -0.705 -1.843 -4.128 -0.156 RESID 8 (S): 2.130 -0.402 -0.237 -2.201 -2.731 -0.340 RESID 9 (Q): -0.957 -0.638 -0.786 -1.766 -4.366 -0.421 RESID 10 (A): -0.803 -0.420 -0.169 -1.593 -4.018 -0.362 RESID 11 (L): -0.955 -0.835 -0.559 -1.923 -5.287 -0.650 RESID 12 (S): -0.588 ----- -0.749 -2.377 -8.015 -0.299 RESID 13 (Q): 0.084 -0.783 ----- -1.000 ----- -0.490 RESID 14 (G): -1.177 ----- ----- -1.814 ----- -0.491 RESID 15 (S): 0.333 -0.413 ----- -1.903 -7.205 -0.622 RESID 16 (E): -0.017 0.017 ----- -3.601 7.016 -0.162 RESID 17 (P): ----- ----- ----- 2.745 ----- ----- RESID 22 (A): 1.827 -0.393 ----- -2.668 -4.212 0.526 RESID 23 (N): -1.317 -0.193 -2.131 -3.357 -2.800 -0.726 RESID 24 (D): 1.764 -0.490 ----- -3.103 -2.928 0.205 RESID 25 (T): -2.828 0.566 ----- -2.432 -3.062 -0.399 RESID 26 (I): 2.755 0.342 -2.621 -3.442 -3.072 0.470 RESID 27 (I): 3.505 0.318 -2.105 -2.640 -3.845 1.373 RESID 28 (L): -1.362 -0.020 -3.782 -2.822 -2.531 0.088 RESID 29 (R): -0.774 0.297 -3.231 -2.850 -1.916 0.021 RESID 30 (N): -0.751 -0.075 -2.342 -2.612 -2.330 -0.505 RESID 31 (L): -3.506 -0.433 -1.869 -3.593 -2.797 -0.251 RESID 32 (N): 5.403 -0.699 ----- -2.225 -3.377 1.385 RESID 33 (P): ----- -0.270 ----- -3.263 -1.634 ----- RESID 34 (H): -2.399 -0.390 ----- -2.444 -5.073 0.477 RESID 35 (S): 1.848 0.282 ----- ----- -3.650 0.530 RESID 36 (T): 2.746 -0.251 ----- -3.454 -1.873 0.372 RESID 37 (M): -2.269 -0.160 ----- -2.930 -3.499 -0.044 RESID 38 (D): -3.057 -0.138 ----- -2.944 -2.182 -0.707 RESID 39 (S): 2.879 0.110 -0.853 -2.919 -1.408 0.350 RESID 40 (I): 4.260 -0.373 -2.748 -1.101 -2.371 0.131 RESID 41 (L): -2.830 -0.072 -0.970 -3.404 -2.555 0.928 RESID 42 (G): 0.014 ----- -1.987 -2.397 ----- -0.038 RESID 43 (A): -0.155 0.165 -1.969 -3.015 -1.995 0.060 RESID 44 (L): -2.793 -0.102 -4.388 -2.252 -2.224 -0.058 RESID 45 (A): -1.302 0.257 ----- -3.551 -2.079 -1.020 RESID 46 (P): ----- -0.193 ----- -2.374 -3.169 ----- RESID 47 (Y): -3.185 -0.226 ----- -1.515 -1.160 0.242 RESID 48 (A): -0.767 -0.246 -3.765 -2.197 -2.506 0.759 RESID 49 (V): -0.060 -0.588 -2.265 -1.271 -2.635 0.007 RESID 50 (L): 4.584 -0.394 -2.646 -3.546 -0.991 -0.018 RESID 51 (S): 0.866 -0.052 -1.692 -3.817 -2.476 -0.232 RESID 52 (S): 3.664 0.037 -2.240 -1.416 -2.878 0.447 RESID 53 (S): -1.179 -0.043 ----- -2.431 -3.440 0.134 RESID 54 (N): -1.406 0.302 -4.988 -3.285 -0.106 0.166 RESID 55 (V): -0.956 0.679 -4.410 -4.800 0.368 0.035 RESID 56 (R): -0.441 0.016 -1.996 -2.113 -4.178 0.195 RESID 57 (V): 2.455 -0.325 -2.038 -1.718 -4.046 0.416 RESID 58 (I): -2.618 -0.192 -2.220 -2.837 -3.854 -1.079 RESID 59 (K): 1.724 -0.299 -2.366 -1.562 -2.403 0.251 RESID 60 (D): 3.354 -0.021 -2.858 -3.066 -2.421 0.094 RESID 61 (K): 2.596 -0.334 -2.696 -2.019 -2.862 0.135 RESID 62 (Q): -1.714 0.125 -2.571 -2.863 -2.657 0.210 RESID 63 (T): -2.398 -0.127 ----- -1.316 -2.225 -0.705 RESID 64 (Q): -3.914 -0.781 -2.845 -0.139 -5.372 -0.191 RESID 65 (L): -2.207 -0.143 -2.015 -2.523 -4.009 0.383 RESID 66 (N): -1.862 0.295 -4.676 -3.446 -2.028 0.614 RESID 67 (R): -6.795 -0.111 ----- -3.888 -1.854 -0.343 RESID 68 (G): 1.428 ----- ----- -2.117 ----- 0.945 RESID 69 (F): -1.699 0.302 -2.640 -3.431 -1.621 -0.510 RESID 70 (A): -0.693 -0.050 -3.249 -3.973 -1.122 0.187 RESID 71 (F): -0.198 0.051 -1.667 -3.796 -4.990 -0.275 RESID 72 (I): 2.695 0.326 ----- -3.725 -4.647 0.218 RESID 73 (Q): 0.611 0.877 ----- -3.957 -0.738 0.674 RESID 74 (L): 2.430 0.214 ----- -2.611 -1.212 0.118 RESID 75 (S): ----- -0.089 ----- -3.324 -3.095 ----- RESID 76 (T): -2.620 -0.266 -1.780 -2.184 -2.665 -0.205 RESID 77 (I): 1.724 -0.208 -2.083 -1.673 -1.790 -0.414 RESID 78 (E): -0.317 -0.168 -2.301 -3.608 -1.551 -1.169 RESID 79 (A): 0.766 0.025 -3.510 -2.549 -2.594 0.729 RESID 80 (A): -2.400 -0.386 -1.968 -2.562 -3.091 0.311 RESID 81 (Q): -1.575 -0.052 ----- -2.763 -2.645 -0.821 RESID 82 (L): -1.394 0.109 -3.677 -2.535 -3.510 0.267 RESID 83 (L): -0.218 -0.330 -3.037 -2.393 -3.092 0.771 RESID 84 (Q): -2.280 -0.218 -1.171 -2.179 -3.002 -0.381 RESID 85 (I): -0.098 -0.182 ----- -2.153 -2.408 0.122 RESID 86 (L): -4.389 -0.227 -1.697 -3.801 -2.251 0.027 RESID 87 (Q): -1.484 -0.089 -2.569 -2.170 -2.966 0.479 RESID 88 (A): -0.106 -0.141 -1.836 -3.214 -3.345 -0.634 RESID 89 (L): 2.571 -0.972 0.455 -0.812 -3.768 -0.824 RESID 90 (H): 6.222 -0.599 ----- -2.530 -2.051 0.554 RESID 91 (P): ----- -0.284 ----- -1.196 -2.413 ----- RESID 92 (P): ----- 0.284 ----- -4.151 -2.002 ----- RESID 93 (L): 1.740 -0.637 ----- -1.010 -5.066 0.810 RESID 94 (T): ----- 0.626 ----- -4.170 -1.998 ----- RESID 95 (I): -1.528 -0.246 ----- -1.685 -2.701 0.322 RESID 96 (D): 5.442 0.002 ----- -2.518 -2.555 0.920 RESID 97 (G): -1.547 ----- -3.549 -2.609 ----- 0.370 RESID 98 (K): 0.807 0.381 -3.870 -6.098 -2.365 -0.551 RESID 99 (T): 10.467 -0.195 -0.894 -0.423 -5.164 0.111 RESID 100 (I): 9.184 -0.337 -2.632 -3.970 -3.437 0.066 RESID 101 (N): -1.390 0.041 -4.019 -2.842 -1.698 -0.952 RESID 102 (V): 1.936 0.799 -0.042 -4.806 -1.787 0.128 RESID 103 (E): 1.434 0.038 ----- -4.325 -2.866 0.138 RESID 104 (F): -0.138 0.122 -1.746 -0.856 -2.295 -0.052 RESID 105 (A): -4.190 -0.079 -4.144 -2.977 0.361 0.052 RESID 106 (K): -0.631 -0.145 -2.105 -3.350 -2.912 0.475 RESID 107 (G): 2.118 ----- -2.833 -1.370 ----- 0.575 RESID 108 (S): -1.058 0.038 -2.692 -3.913 ----- -0.167 RESID 109 (K): -1.892 0.055 -2.187 -3.462 -2.350 -0.062 RESID 110 (R): 11.810 -0.062 -1.250 -2.816 0.639 ----- RESID 111 (D): -1.100 -0.680 -1.260 -0.747 -3.083 -0.224 RESID 112 (M): ----- -0.231 ----- -1.691 -4.906 ----- RESID 113 (A): -1.302 -0.521 -1.258 -2.811 -2.826 -0.177 RESID 114 (S): -2.229 -0.071 ----- -3.217 -2.603 -0.228 RESID 119 (R): -4.127 -0.319 -0.459 -2.903 -2.322 -0.191 RESID 120 (I): -1.022 -0.466 -2.116 -2.101 -4.300 0.003 RESID 121 (S): 1.938 -0.820 -1.846 -2.336 -3.256 -0.437 RESID 123 (A): -0.917 -0.291 ----- 6.122 ----- -0.051 RESID 124 (S): 9.096 -0.827 ----- -2.429 -4.670 0.146 RESID 125 (V): 1.845 -0.877 -0.660 -2.170 -3.883 -0.675 RESID 126 (A): 0.435 -0.944 -0.703 -1.756 -4.689 -0.253 RESID 127 (S): -0.306 -0.133 -2.401 -2.819 -4.570 -0.689 RESID 128 (T): -0.420 ----- -2.118 -2.871 ----- 0.015 RESID 129 (A): 2.311 -0.751 -1.259 -1.443 -3.911 -0.622 RESID 130 (I): 4.551 -0.453 -0.732 -1.894 -3.210 -0.081 DATA CS_STAT_INFO N RMS: 3.017 ppm Count: 110 Average Difference: -0.273 +/- 3.019 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 109 Average Difference: 0.167 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 2.414 ppm Count: 78 Average Difference: 2.124 +/- 1.154 ppm DATA CS_STAT_INFO CA RMS: 2.828 ppm Count: 117 Average Difference: 2.483 +/- 1.360 ppm DATA CS_STAT_INFO CB RMS: 3.277 ppm Count: 107 Average Difference: 2.826 +/- 1.667 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 109 Average Difference: 0.013 +/- 0.499 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.117 110.117 107.753 2.364 RESID 4 (G): C 171.413 171.413 172.727 -1.314 RESID 4 (G): CA 42.667 42.667 45.491 -2.824 RESID 4 (G): H 8.391 8.391 8.700 -0.309 RESID 5 (V): N 119.501 119.501 119.567 -0.066 RESID 5 (V): HA 4.018 4.018 4.948 -0.930 RESID 5 (V): C 173.738 173.738 174.396 -0.658 RESID 5 (V): CA 59.923 59.923 61.282 -1.359 RESID 5 (V): CB 30.111 30.111 34.257 -4.146 RESID 5 (V): H 7.951 7.951 8.431 -0.480 RESID 6 (L): N 125.484 125.484 126.937 -1.453 RESID 6 (L): HA 4.280 4.280 5.347 -1.067 RESID 6 (L): C 174.708 174.708 175.350 -0.642 RESID 6 (L): CA 52.535 52.535 54.518 -1.983 RESID 6 (L): CB 39.586 39.586 44.318 -4.732 RESID 6 (L): H 8.248 8.248 8.770 -0.522 RESID 7 (A): N 124.939 124.939 123.087 1.852 RESID 7 (A): HA 4.234 4.234 5.306 -1.072 RESID 7 (A): C 174.865 174.865 175.576 -0.711 RESID 7 (A): CA 50.136 50.136 51.752 -1.617 RESID 7 (A): CB 16.500 16.500 21.492 -4.992 RESID 7 (A): H 8.241 8.241 8.742 -0.501 RESID 8 (S): N 117.901 117.901 114.365 3.536 RESID 8 (S): HA 4.377 4.377 5.071 -0.694 RESID 8 (S): C 172.221 172.221 172.694 -0.473 RESID 8 (S): CA 56.008 56.008 57.811 -1.803 RESID 8 (S): CB 61.008 61.008 64.952 -3.944 RESID 8 (S): H 8.347 8.347 8.991 -0.644 RESID 9 (Q): N 122.019 122.019 118.619 3.400 RESID 9 (Q): HA 4.302 4.302 5.088 -0.786 RESID 9 (Q): C 173.160 173.160 173.636 -0.476 RESID 9 (Q): CA 53.470 53.470 54.611 -1.141 RESID 9 (Q): CB 26.663 26.663 30.643 -3.980 RESID 9 (Q): H 8.240 8.240 8.956 -0.716 RESID 10 (A): N 124.490 124.490 122.585 1.905 RESID 10 (A): HA 4.238 4.238 5.185 -0.947 RESID 10 (A): C 175.142 175.142 175.425 -0.283 RESID 10 (A): CA 50.121 50.121 51.617 -1.496 RESID 10 (A): CB 16.322 16.322 20.889 -4.567 RESID 10 (A): H 8.132 8.132 8.784 -0.652 RESID 11 (L): N 120.785 120.785 118.905 1.880 RESID 11 (L): HA 4.278 4.278 4.903 -0.625 RESID 11 (L): C 174.929 174.929 175.200 -0.271 RESID 11 (L): CA 52.612 52.612 53.995 -1.383 RESID 11 (L): CB 39.647 39.647 44.227 -4.580 RESID 11 (L): H 8.088 8.088 8.300 -0.212 RESID 12 (S): N 116.121 116.121 115.681 0.440 RESID 12 (S): C 171.977 171.977 173.955 -1.978 RESID 12 (S): CA 55.621 55.621 58.348 -2.727 RESID 12 (S): CB 56.041 56.041 64.018 -7.977 RESID 12 (S): H 8.170 8.170 8.313 -0.143 RESID 13 (Q): N 122.139 122.139 122.765 -0.626 RESID 13 (Q): HA 4.312 4.312 4.813 -0.501 RESID 13 (Q): CA 54.059 54.059 55.377 -1.317 RESID 13 (Q): H 8.368 8.368 8.363 0.005 RESID 14 (G): N 109.259 109.259 108.156 1.103 RESID 14 (G): CA 42.970 42.970 44.920 -1.950 RESID 14 (G): H 8.378 8.378 8.654 -0.276 RESID 15 (S): N 115.486 115.486 115.153 0.333 RESID 15 (S): HA 4.378 4.378 4.952 -0.574 RESID 15 (S): CA 55.853 55.853 57.994 -2.141 RESID 15 (S): CB 59.406 59.406 66.406 -7.000 RESID 15 (S): H 8.085 8.085 8.554 -0.469 RESID 16 (E): N 120.501 120.501 123.296 -2.795 RESID 16 (E): HA 4.664 4.664 4.589 0.075 RESID 16 (E): CA 50.628 50.628 55.134 -4.506 RESID 16 (E): CB 36.442 36.442 30.160 6.282 RESID 16 (E): H 8.376 8.376 8.474 -0.098 RESID 17 (P): CA 65.700 65.700 62.952 2.748 RESID 22 (A): N 124.130 124.130 124.297 -0.167 RESID 22 (A): HA 4.178 4.178 4.420 -0.242 RESID 22 (A): CA 49.746 49.746 52.227 -2.481 RESID 22 (A): CB 16.789 16.789 19.344 -2.555 RESID 22 (A): H 8.096 8.096 8.415 -0.319 RESID 23 (N): N 117.516 117.516 120.402 -2.886 RESID 23 (N): HA 4.672 4.672 4.958 -0.286 RESID 23 (N): C 171.179 171.179 173.098 -1.919 RESID 23 (N): CA 50.084 50.084 52.100 -2.016 RESID 23 (N): CB 36.737 36.737 40.412 -3.675 RESID 23 (N): H 8.037 8.037 8.579 -0.542 RESID 24 (D): N 118.387 118.387 120.493 -2.106 RESID 24 (D): HA 4.676 4.676 5.175 -0.499 RESID 24 (D): CA 50.660 50.660 53.800 -3.140 RESID 24 (D): CB 40.670 40.670 42.907 -2.237 RESID 24 (D): H 8.198 8.198 8.614 -0.416 RESID 25 (T): N 114.224 114.224 116.742 -2.518 RESID 25 (T): HA 5.275 5.275 4.686 0.589 RESID 25 (T): CA 59.162 59.162 61.955 -2.793 RESID 25 (T): CB 68.849 68.849 72.217 -3.368 RESID 25 (T): H 8.090 8.090 8.625 -0.535 RESID 26 (I): N 126.637 126.637 124.086 2.551 RESID 26 (I): HA 4.650 4.650 3.510 1.140 RESID 26 (I): C 171.500 171.500 174.251 -2.751 RESID 26 (I): CA 56.930 56.930 61.377 -4.447 RESID 26 (I): CB 38.159 38.159 39.376 -1.217 RESID 26 (I): H 9.314 9.314 8.456 0.858 RESID 27 (I): N 126.764 126.764 123.511 3.253 RESID 27 (I): HA 4.955 4.955 4.754 0.201 RESID 27 (I): C 171.462 171.462 173.742 -2.280 RESID 27 (I): CA 56.909 56.909 59.389 -2.480 RESID 27 (I): CB 38.397 38.397 42.319 -3.922 RESID 27 (I): H 9.280 9.280 7.538 1.742 RESID 28 (L): N 125.666 125.666 127.727 -2.061 RESID 28 (L): HA 4.858 4.858 4.556 0.302 RESID 28 (L): C 172.714 172.714 176.678 -3.964 RESID 28 (L): CA 50.153 50.153 53.571 -3.418 RESID 28 (L): CB 39.943 39.943 41.660 -1.717 RESID 28 (L): H 8.791 8.791 8.556 0.235 RESID 29 (R): N 119.656 119.656 118.631 1.025 RESID 29 (R): HA 5.023 5.023 5.026 -0.003 RESID 29 (R): C 172.927 172.927 175.946 -3.019 RESID 29 (R): CA 51.933 51.933 54.163 -2.230 RESID 29 (R): CB 31.298 31.298 33.656 -2.357 RESID 29 (R): H 8.742 8.742 7.887 0.855 RESID 30 (N): N 115.104 115.104 118.028 -2.924 RESID 30 (N): HA 4.319 4.319 4.359 -0.040 RESID 30 (N): C 172.025 172.025 173.437 -1.412 RESID 30 (N): CA 51.550 51.550 53.855 -2.305 RESID 30 (N): CB 35.656 35.656 37.772 -2.116 RESID 30 (N): H 8.292 8.292 8.813 -0.521 RESID 31 (L): N 113.394 113.394 119.512 -6.118 RESID 31 (L): HA 3.915 3.915 4.567 -0.652 RESID 31 (L): C 175.815 175.815 175.906 -0.091 RESID 31 (L): CA 52.148 52.148 53.397 -1.249 RESID 31 (L): CB 39.876 39.876 45.452 -5.576 RESID 31 (L): H 7.602 7.602 7.816 -0.214 RESID 32 (N): N 123.357 123.357 122.615 0.742 RESID 32 (N): HA 4.476 4.476 5.148 -0.672 RESID 32 (N): CA 48.784 48.784 51.008 -2.224 RESID 32 (N): CB 36.284 36.284 38.763 -2.479 RESID 32 (N): H 9.816 9.816 8.283 1.533 RESID 33 (P): HA 4.339 4.339 4.340 -0.001 RESID 33 (P): CA 61.514 61.514 65.305 -3.791 RESID 33 (P): CB 30.320 30.320 31.856 -1.536 RESID 34 (H): N 111.187 111.187 112.663 -1.476 RESID 34 (H): HA 4.402 4.402 4.765 -0.363 RESID 34 (H): CA 53.125 53.125 56.089 -2.964 RESID 34 (H): CB 25.760 25.760 30.937 -5.177 RESID 34 (H): H 8.856 8.856 8.653 0.203 RESID 35 (S): N 118.219 118.219 116.132 2.087 RESID 35 (S): HA 4.718 4.718 4.470 0.248 RESID 35 (S): CB 60.222 60.222 64.120 -3.898 RESID 35 (S): H 8.262 8.262 7.745 0.516 RESID 36 (T): N 114.157 114.157 110.332 3.825 RESID 36 (T): HA 4.545 4.545 4.662 -0.117 RESID 36 (T): CA 56.508 56.508 60.422 -3.914 RESID 36 (T): CB 70.051 70.051 71.953 -1.902 RESID 36 (T): H 8.451 8.451 8.131 0.320 RESID 37 (M): N 119.815 119.815 119.930 -0.115 RESID 37 (M): HA 3.943 3.943 4.252 -0.309 RESID 37 (M): CA 56.204 56.204 58.373 -2.169 RESID 37 (M): CB 28.959 28.959 31.973 -3.014 RESID 37 (M): H 8.928 8.928 8.849 0.079 RESID 38 (D): N 115.357 115.357 120.377 -5.020 RESID 38 (D): HA 4.301 4.301 4.343 -0.042 RESID 38 (D): CA 54.750 54.750 57.768 -3.018 RESID 38 (D): CB 37.934 37.934 40.214 -2.280 RESID 38 (D): H 8.096 8.096 8.741 -0.645 RESID 39 (S): N 118.933 118.933 116.073 2.860 RESID 39 (S): HA 4.253 4.253 4.081 0.172 RESID 39 (S): C 174.818 174.818 176.697 -1.879 RESID 39 (S): CA 58.767 58.767 61.843 -3.076 RESID 39 (S): CB 61.631 61.631 62.587 -0.956 RESID 39 (S): H 8.088 8.088 7.812 0.276 RESID 40 (I): N 124.376 124.376 122.831 1.545 RESID 40 (I): HA 3.538 3.538 3.755 -0.217 RESID 40 (I): C 174.358 174.358 177.747 -3.389 RESID 40 (I): CA 62.936 62.936 64.329 -1.393 RESID 40 (I): CB 35.725 35.725 37.707 -1.982 RESID 40 (I): H 8.009 8.009 7.314 0.695 RESID 41 (L): N 117.914 117.914 120.284 -2.370 RESID 41 (L): HA 3.818 3.818 3.859 -0.041 RESID 41 (L): C 178.292 178.292 179.272 -0.980 RESID 41 (L): CA 55.496 55.496 58.205 -2.709 RESID 41 (L): CB 38.574 38.574 41.487 -2.913 RESID 41 (L): H 8.574 8.574 8.401 0.173 RESID 42 (G): N 105.053 105.053 103.618 1.435 RESID 42 (G): C 173.318 173.318 174.330 -1.012 RESID 42 (G): CA 44.283 44.283 45.890 -1.607 RESID 42 (G): H 8.207 8.207 8.286 -0.079 RESID 43 (A): N 122.411 122.411 122.492 -0.081 RESID 43 (A): HA 4.245 4.245 4.278 -0.033 RESID 43 (A): C 176.200 176.200 178.590 -2.390 RESID 43 (A): CA 51.148 51.148 54.006 -2.858 RESID 43 (A): CB 17.381 17.381 19.107 -1.726 RESID 43 (A): H 7.571 7.571 7.332 0.239 RESID 44 (L): N 113.121 113.121 117.412 -4.291 RESID 44 (L): HA 4.514 4.514 4.703 -0.189 RESID 44 (L): C 174.187 174.187 179.162 -4.975 RESID 44 (L): CA 52.247 52.247 53.809 -1.562 RESID 44 (L): CB 40.210 40.210 41.004 -0.794 RESID 44 (L): H 7.533 7.533 8.083 -0.550 RESID 45 (A): N 123.574 123.574 124.781 -1.207 RESID 45 (A): HA 4.313 4.313 4.069 0.244 RESID 45 (A): CA 53.187 53.187 56.130 -2.943 RESID 45 (A): CB 14.134 14.134 16.442 -2.308 RESID 45 (A): H 7.398 7.398 8.351 -0.953 RESID 46 (P): HA 4.043 4.043 4.290 -0.247 RESID 46 (P): CA 61.784 61.784 63.834 -2.050 RESID 46 (P): CB 27.999 27.999 31.619 -3.620 RESID 47 (Y): N 114.404 114.404 119.100 -4.696 RESID 47 (Y): HA 4.527 4.527 4.771 -0.244 RESID 47 (Y): CA 54.406 54.406 56.588 -2.182 RESID 47 (Y): CB 37.537 37.537 38.714 -1.177 RESID 47 (Y): H 7.897 7.897 7.515 0.382 RESID 48 (A): N 119.845 119.845 120.244 -0.399 RESID 48 (A): HA 4.360 4.360 4.579 -0.219 RESID 48 (A): C 171.938 171.938 175.293 -3.355 RESID 48 (A): CA 49.129 49.129 51.654 -2.525 RESID 48 (A): CB 19.614 19.614 21.894 -2.280 RESID 48 (A): H 8.083 8.083 7.340 0.743 RESID 49 (V): N 122.528 122.528 121.744 0.784 RESID 49 (V): HA 3.904 3.904 4.398 -0.494 RESID 49 (V): C 172.490 172.490 174.817 -2.327 RESID 49 (V): CA 60.373 60.373 61.970 -1.597 RESID 49 (V): CB 28.257 28.257 31.497 -3.240 RESID 49 (V): H 8.414 8.414 8.397 0.017 RESID 50 (L): N 127.924 127.924 121.843 6.081 RESID 50 (L): HA 4.650 4.650 4.912 -0.262 RESID 50 (L): C 172.488 172.488 174.922 -2.434 RESID 50 (L): CA 50.523 50.523 54.014 -3.491 RESID 50 (L): CB 42.647 42.647 43.620 -0.973 RESID 50 (L): H 7.904 7.904 7.580 0.324 RESID 51 (S): N 114.999 114.999 113.612 1.387 RESID 51 (S): HA 4.783 4.783 4.879 -0.096 RESID 51 (S): C 172.827 172.827 174.334 -1.507 RESID 51 (S): CA 53.708 53.708 56.656 -2.948 RESID 51 (S): CB 63.424 63.424 65.415 -1.991 RESID 51 (S): H 8.623 8.623 8.303 0.320 RESID 52 (S): N 118.355 118.355 116.254 2.101 RESID 52 (S): HA 4.301 4.301 4.292 0.009 RESID 52 (S): C 173.242 173.242 175.423 -2.181 RESID 52 (S): CA 58.709 58.709 60.398 -1.689 RESID 52 (S): CB 59.826 59.826 63.039 -3.213 RESID 52 (S): H 9.117 9.117 8.651 0.466 RESID 53 (S): N 114.926 114.926 115.294 -0.368 RESID 53 (S): HA 4.292 4.292 4.283 0.009 RESID 53 (S): CA 57.882 57.882 60.862 -2.981 RESID 53 (S): CB 60.220 60.220 63.079 -2.859 RESID 53 (S): H 8.014 8.014 7.884 0.130 RESID 54 (N): N 116.432 116.432 119.643 -3.211 RESID 54 (N): HA 4.914 4.914 4.550 0.364 RESID 54 (N): C 170.744 170.744 176.288 -5.544 RESID 54 (N): CA 52.054 52.054 55.565 -3.511 RESID 54 (N): CB 38.952 38.952 38.878 0.074 RESID 54 (N): H 7.996 7.996 7.747 0.249 RESID 55 (V): N 118.877 118.877 121.886 -3.009 RESID 55 (V): HA 4.891 4.891 4.315 0.576 RESID 55 (V): C 171.238 171.238 174.674 -3.436 RESID 55 (V): CA 58.709 58.709 61.383 -2.674 RESID 55 (V): CB 31.652 31.652 31.143 0.509 RESID 55 (V): H 7.421 7.421 7.251 0.170 RESID 56 (R): N 125.757 125.757 128.958 -3.201 RESID 56 (R): HA 4.708 4.708 4.459 0.249 RESID 56 (R): C 172.321 172.321 175.394 -3.073 RESID 56 (R): CA 51.878 51.878 54.023 -2.145 RESID 56 (R): CB 30.211 30.211 30.221 -0.010 RESID 56 (R): H 9.011 9.011 8.122 0.889 RESID 57 (V): N 125.646 125.646 127.966 -2.320 RESID 57 (V): HA 3.878 3.878 3.891 -0.013 RESID 57 (V): C 172.129 172.129 175.132 -3.003 RESID 57 (V): CA 59.043 59.043 62.725 -3.682 RESID 57 (V): CB 30.019 30.019 31.459 -1.440 RESID 57 (V): H 8.794 8.794 8.258 0.536 RESID 58 (I): N 127.547 127.547 128.875 -1.328 RESID 58 (I): HA 4.049 4.049 4.026 0.023 RESID 58 (I): C 172.672 172.672 175.539 -2.867 RESID 58 (I): CA 57.246 57.246 61.042 -3.796 RESID 58 (I): CB 32.839 32.839 37.073 -4.234 RESID 58 (I): H 7.259 7.259 7.746 -0.487 RESID 59 (K): N 127.231 127.231 124.160 3.071 RESID 59 (K): HA 4.532 4.532 4.839 -0.307 RESID 59 (K): C 173.119 173.119 175.276 -2.157 RESID 59 (K): CA 52.444 52.444 54.395 -1.951 RESID 59 (K): CB 32.374 32.374 35.562 -3.188 RESID 59 (K): H 8.571 8.571 8.125 0.446 RESID 60 (D): N 123.232 123.232 120.491 2.741 RESID 60 (D): HA 4.496 4.496 4.717 -0.221 RESID 60 (D): C 174.118 174.118 176.324 -2.206 RESID 60 (D): CA 50.786 50.786 53.467 -2.680 RESID 60 (D): CB 40.058 40.058 42.565 -2.507 RESID 60 (D): H 8.527 8.527 8.680 -0.153 RESID 61 (K): N 125.977 125.977 120.373 5.604 RESID 61 (K): HA 3.918 3.918 4.296 -0.378 RESID 61 (K): C 174.696 174.696 177.601 -2.905 RESID 61 (K): CA 56.017 56.017 57.617 -1.600 RESID 61 (K): CB 29.813 29.813 33.169 -3.356 RESID 61 (K): H 8.770 8.770 8.490 0.280 RESID 62 (Q): N 116.732 116.732 118.389 -1.657 RESID 62 (Q): HA 4.252 4.252 4.192 0.060 RESID 62 (Q): C 174.793 174.793 176.805 -2.012 RESID 62 (Q): CA 55.001 55.001 57.403 -2.402 RESID 62 (Q): CB 26.516 26.516 29.612 -3.096 RESID 62 (Q): H 8.538 8.538 8.503 0.035 RESID 63 (T): N 108.519 108.519 111.370 -2.851 RESID 63 (T): HA 4.265 4.265 4.566 -0.301 RESID 63 (T): CA 59.302 59.302 60.101 -0.799 RESID 63 (T): CB 67.891 67.891 71.018 -3.127 RESID 63 (T): H 7.882 7.882 8.197 -0.315 RESID 64 (Q): N 113.890 113.890 119.293 -5.403 RESID 64 (Q): HA 3.829 3.829 4.654 -0.825 RESID 64 (Q): C 172.129 172.129 174.832 -2.703 RESID 64 (Q): CA 54.560 54.560 54.949 -0.389 RESID 64 (Q): CB 23.812 23.812 28.252 -4.440 RESID 64 (Q): H 8.188 8.188 8.557 -0.369 RESID 65 (L): N 119.516 119.516 119.885 -0.369 RESID 65 (L): HA 4.463 4.463 4.672 -0.209 RESID 65 (L): C 174.174 174.174 175.677 -1.503 RESID 65 (L): CA 51.024 51.024 53.018 -1.994 RESID 65 (L): CB 39.608 39.608 45.455 -5.847 RESID 65 (L): H 7.682 7.682 7.598 0.084 RESID 66 (N): N 117.776 117.776 118.386 -0.610 RESID 66 (N): HA 4.958 4.958 4.772 0.186 RESID 66 (N): C 171.913 171.913 175.916 -4.003 RESID 66 (N): CA 50.440 50.440 53.434 -2.994 RESID 66 (N): CB 36.771 36.771 39.050 -2.279 RESID 66 (N): H 8.771 8.771 8.278 0.493 RESID 67 (R): N 117.508 117.508 120.009 -2.501 RESID 67 (R): HA 4.193 4.193 4.572 -0.379 RESID 67 (R): CA 53.615 53.615 55.758 -2.143 RESID 67 (R): CB 28.137 28.137 30.640 -2.503 RESID 67 (R): H 8.313 8.313 8.523 -0.210 RESID 68 (G): N 107.904 107.904 108.570 -0.666 RESID 68 (G): CA 42.842 42.842 45.998 -3.156 RESID 68 (G): H 9.437 9.437 8.476 0.961 RESID 69 (F): N 113.804 113.804 114.871 -1.067 RESID 69 (F): HA 5.754 5.754 5.475 0.279 RESID 69 (F): C 170.151 170.151 172.585 -2.434 RESID 69 (F): CA 51.625 51.625 54.496 -2.871 RESID 69 (F): CB 39.587 39.587 40.654 -1.067 RESID 69 (F): H 6.750 6.750 7.594 -0.844 RESID 70 (A): N 118.965 118.965 119.278 -0.313 RESID 70 (A): HA 4.807 4.807 3.913 0.894 RESID 70 (A): C 171.693 171.693 174.185 -2.492 RESID 70 (A): CA 47.155 47.155 51.361 -4.206 RESID 70 (A): CB 21.153 21.153 21.526 -0.373 RESID 70 (A): H 8.526 8.526 7.465 1.061 RESID 71 (F): N 117.469 117.469 117.386 0.083 RESID 71 (F): HA 5.537 5.537 5.322 0.215 RESID 71 (F): C 172.630 172.630 174.962 -2.332 RESID 71 (F): CA 52.609 52.609 55.876 -3.267 RESID 71 (F): CB 39.675 39.675 43.574 -3.899 RESID 71 (F): H 8.824 8.824 8.054 0.770 RESID 72 (I): N 122.867 122.867 119.510 3.357 RESID 72 (I): HA 5.022 5.022 4.738 0.284 RESID 72 (I): CA 56.881 56.881 60.532 -3.651 RESID 72 (I): CB 37.031 37.031 41.053 -4.022 RESID 72 (I): H 9.555 9.555 8.570 0.985 RESID 73 (Q): N 128.422 128.422 126.763 1.659 RESID 73 (Q): HA 5.170 5.170 4.501 0.669 RESID 73 (Q): CA 52.252 52.252 55.677 -3.425 RESID 73 (Q): CB 28.291 28.291 30.044 -1.752 RESID 73 (Q): H 8.964 8.964 8.117 0.847 RESID 74 (L): N 126.707 126.707 125.022 1.685 RESID 74 (L): HA 4.789 4.789 4.631 0.158 RESID 74 (L): CA 50.617 50.617 54.130 -3.513 RESID 74 (L): CB 44.885 44.885 46.160 -1.275 RESID 74 (L): H 8.420 8.420 8.469 -0.049 RESID 75 (S): HA 4.284 4.284 4.635 -0.351 RESID 75 (S): CA 55.390 55.390 58.477 -3.087 RESID 75 (S): CB 61.275 61.275 63.803 -2.528 RESID 76 (T): N 116.193 116.193 116.809 -0.616 RESID 76 (T): HA 3.994 3.994 4.058 -0.064 RESID 76 (T): C 174.630 174.630 176.849 -2.219 RESID 76 (T): CA 64.225 64.225 65.504 -1.279 RESID 76 (T): CB 66.003 66.003 68.779 -2.776 RESID 76 (T): H 8.614 8.614 8.518 0.096 RESID 77 (I): N 120.400 120.400 120.680 -0.280 RESID 77 (I): HA 3.911 3.911 3.973 -0.062 RESID 77 (I): C 175.577 175.577 177.679 -2.102 RESID 77 (I): CA 61.264 61.264 64.328 -3.064 RESID 77 (I): CB 35.379 35.379 37.430 -2.051 RESID 77 (I): H 8.044 8.044 7.984 0.060 RESID 78 (E): N 120.562 120.562 120.159 0.403 RESID 78 (E): HA 4.062 4.062 4.139 -0.077 RESID 78 (E): C 176.596 176.596 178.665 -2.069 RESID 78 (E): CA 56.355 56.355 58.812 -2.457 RESID 78 (E): CB 27.668 27.668 29.004 -1.336 RESID 78 (E): H 7.548 7.548 8.609 -1.061 RESID 79 (A): N 122.789 122.789 120.849 1.940 RESID 79 (A): HA 3.923 3.923 4.515 -0.592 RESID 79 (A): C 175.736 175.736 175.911 -0.175 RESID 79 (A): CA 52.649 52.649 52.009 0.640 RESID 79 (A): CB 15.305 15.305 17.210 -1.905 RESID 79 (A): H 9.279 9.279 8.193 1.086 RESID 80 (A): N 118.643 118.643 121.366 -2.723 RESID 80 (A): HA 4.001 4.001 4.127 -0.126 RESID 80 (A): C 177.943 177.943 178.803 -0.860 RESID 80 (A): CA 52.521 52.521 53.318 -0.797 RESID 80 (A): CB 15.281 15.281 19.657 -4.376 RESID 80 (A): H 7.688 7.688 8.183 -0.495 RESID 81 (Q): N 116.877 116.877 121.446 -4.569 RESID 81 (Q): HA 4.015 4.015 4.381 -0.366 RESID 81 (Q): CA 55.760 55.760 58.307 -2.547 RESID 81 (Q): CB 25.786 25.786 28.598 -2.812 RESID 81 (Q): H 7.593 7.593 7.797 -0.204 RESID 82 (L): N 119.946 119.946 121.419 -1.473 RESID 82 (L): HA 4.121 4.121 3.973 0.148 RESID 82 (L): C 175.358 175.358 179.126 -3.768 RESID 82 (L): CA 54.781 54.781 57.543 -2.762 RESID 82 (L): CB 38.240 38.240 41.773 -3.533 RESID 82 (L): H 8.258 8.258 7.676 0.582 RESID 83 (L): N 119.288 119.288 118.433 0.855 RESID 83 (L): HA 3.585 3.585 4.005 -0.420 RESID 83 (L): C 175.365 175.365 178.534 -3.169 RESID 83 (L): CA 56.142 56.142 58.303 -2.160 RESID 83 (L): CB 38.875 38.875 41.865 -2.990 RESID 83 (L): H 8.407 8.407 8.163 0.244 RESID 84 (Q): N 115.391 115.391 117.959 -2.568 RESID 84 (Q): HA 3.878 3.878 4.045 -0.167 RESID 84 (Q): C 176.472 176.472 179.058 -2.586 RESID 84 (Q): CA 56.142 56.142 58.940 -2.797 RESID 84 (Q): CB 25.733 25.733 28.125 -2.392 RESID 84 (Q): H 7.347 7.347 7.649 -0.302 RESID 85 (I): N 119.593 119.593 120.073 -0.480 RESID 85 (I): HA 3.607 3.607 3.610 -0.003 RESID 85 (I): CA 61.779 61.779 64.384 -2.605 RESID 85 (I): CB 35.948 35.948 37.542 -1.594 RESID 85 (I): H 7.650 7.650 7.372 0.278 RESID 86 (L): N 116.537 116.537 119.998 -3.461 RESID 86 (L): HA 3.757 3.757 4.037 -0.280 RESID 86 (L): C 177.610 177.610 179.116 -1.506 RESID 86 (L): CA 54.521 54.521 58.233 -3.712 RESID 86 (L): CB 39.226 39.226 41.584 -2.358 RESID 86 (L): H 8.410 8.410 8.104 0.306 RESID 87 (Q): N 115.959 115.959 116.576 -0.617 RESID 87 (Q): HA 4.009 4.009 4.177 -0.168 RESID 87 (Q): C 174.156 174.156 176.243 -2.087 RESID 87 (Q): CA 55.735 55.735 57.138 -1.403 RESID 87 (Q): CB 25.516 25.516 28.449 -2.933 RESID 87 (Q): H 8.406 8.406 7.695 0.711 RESID 88 (A): N 120.044 120.044 121.265 -1.221 RESID 88 (A): HA 4.338 4.338 4.566 -0.228 RESID 88 (A): C 174.373 174.373 176.273 -1.900 RESID 88 (A): CA 48.933 48.933 52.084 -3.151 RESID 88 (A): CB 16.681 16.681 19.929 -3.248 RESID 88 (A): H 7.110 7.110 7.449 -0.339 RESID 89 (L): N 119.696 119.696 118.139 1.557 RESID 89 (L): HA 3.929 3.929 4.842 -0.913 RESID 89 (L): C 175.387 175.387 174.625 0.762 RESID 89 (L): CA 53.364 53.364 55.200 -1.836 RESID 89 (L): CB 39.775 39.775 44.232 -4.457 RESID 89 (L): H 6.693 6.693 7.408 -0.715 RESID 90 (H): N 120.136 120.136 119.526 0.610 RESID 90 (H): HA 4.419 4.419 4.938 -0.519 RESID 90 (H): CA 50.226 50.226 54.545 -4.319 RESID 90 (H): CB 27.853 27.853 31.182 -3.329 RESID 90 (H): H 8.299 8.299 8.542 -0.243 RESID 91 (P): HA 4.367 4.367 4.767 -0.400 RESID 91 (P): CA 60.550 60.550 61.307 -0.757 RESID 91 (P): CB 29.416 29.416 32.030 -2.614 RESID 92 (P): HA 4.815 4.815 4.300 0.515 RESID 92 (P): CA 59.812 59.812 63.072 -3.260 RESID 92 (P): CB 30.119 30.119 31.861 -1.742 RESID 93 (L): N 121.469 121.469 121.846 -0.377 RESID 93 (L): HA 3.954 3.954 4.481 -0.527 RESID 93 (L): CA 53.500 53.500 53.998 -0.498 RESID 93 (L): CB 39.889 39.889 39.876 0.013 RESID 93 (L): H 8.404 8.404 7.804 0.600 RESID 94 (T): HA 5.276 5.276 4.502 0.774 RESID 94 (T): CA 57.077 57.077 63.027 -5.950 RESID 94 (T): CB 69.076 69.076 70.085 -1.009 RESID 95 (I): N 121.239 121.239 124.523 -3.284 RESID 95 (I): HA 4.184 4.184 4.441 -0.257 RESID 95 (I): CA 58.054 58.054 60.112 -2.058 RESID 95 (I): CB 37.534 37.534 40.336 -2.802 RESID 95 (I): H 8.317 8.317 8.497 -0.180 RESID 96 (D): N 130.909 130.909 126.937 3.972 RESID 96 (D): HA 4.292 4.292 4.323 -0.031 RESID 96 (D): CA 53.001 53.001 56.082 -3.081 RESID 96 (D): CB 37.114 37.114 40.095 -2.981 RESID 96 (D): H 9.837 9.837 9.065 0.772 RESID 97 (G): N 102.578 102.578 104.312 -1.734 RESID 97 (G): C 170.992 170.992 173.529 -2.537 RESID 97 (G): CA 42.754 42.754 44.837 -2.083 RESID 97 (G): H 8.638 8.638 8.011 0.627 RESID 98 (K): N 120.330 120.330 120.827 -0.497 RESID 98 (K): HA 4.629 4.629 4.799 -0.170 RESID 98 (K): C 172.675 172.675 175.579 -2.904 RESID 98 (K): CA 50.304 50.304 54.265 -3.961 RESID 98 (K): CB 31.136 31.136 33.549 -2.413 RESID 98 (K): H 7.440 7.440 8.116 -0.676 RESID 99 (T): N 119.612 119.612 112.361 7.251 RESID 99 (T): HA 4.356 4.356 4.583 -0.227 RESID 99 (T): C 171.511 171.511 173.528 -2.017 RESID 99 (T): CA 60.382 60.382 60.270 0.112 RESID 99 (T): CB 65.967 65.967 71.573 -5.606 RESID 99 (T): H 8.626 8.626 8.371 0.255 RESID 100 (I): N 129.389 129.389 120.175 9.214 RESID 100 (I): HA 4.358 4.358 4.516 -0.158 RESID 100 (I): C 172.710 172.710 175.256 -2.546 RESID 100 (I): CA 55.202 55.202 59.165 -3.963 RESID 100 (I): CB 34.925 34.925 37.696 -2.771 RESID 100 (I): H 8.463 8.463 8.300 0.163 RESID 101 (N): N 123.767 123.767 124.773 -1.006 RESID 101 (N): HA 4.904 4.904 4.662 0.242 RESID 101 (N): C 170.860 170.860 174.808 -3.948 RESID 101 (N): CA 49.884 49.884 53.124 -3.240 RESID 101 (N): CB 38.364 38.364 39.811 -1.447 RESID 101 (N): H 7.878 7.878 8.434 -0.556 RESID 102 (V): N 122.207 122.207 121.548 0.659 RESID 102 (V): HA 4.933 4.933 4.246 0.687 RESID 102 (V): C 175.222 175.222 174.880 0.342 RESID 102 (V): CA 57.981 57.981 62.242 -4.261 RESID 102 (V): CB 31.183 31.183 31.145 0.038 RESID 102 (V): H 8.503 8.503 8.494 0.009 RESID 103 (E): N 124.079 124.079 128.074 -3.995 RESID 103 (E): HA 4.557 4.557 4.645 -0.088 RESID 103 (E): CA 51.772 51.772 55.309 -3.537 RESID 103 (E): CB 31.226 31.226 34.190 -2.964 RESID 103 (E): H 8.627 8.627 8.578 0.049 RESID 104 (F): N 121.287 121.287 119.330 1.957 RESID 104 (F): HA 5.047 5.047 4.730 0.317 RESID 104 (F): C 173.023 173.023 174.466 -1.443 RESID 104 (F): CA 55.305 55.305 57.039 -1.734 RESID 104 (F): CB 38.342 38.342 42.647 -4.305 RESID 104 (F): H 8.778 8.778 8.454 0.324 RESID 105 (A): N 127.703 127.703 125.660 2.043 RESID 105 (A): HA 4.278 4.278 4.803 -0.525 RESID 105 (A): C 172.939 172.939 176.433 -3.494 RESID 105 (A): CA 48.936 48.936 51.929 -2.993 RESID 105 (A): CB 17.822 17.822 19.909 -2.087 RESID 105 (A): H 8.630 8.630 9.151 -0.521 RESID 106 (K): N 121.259 121.259 119.687 1.572 RESID 106 (K): HA 4.211 4.211 4.438 -0.227 RESID 106 (K): C 174.939 174.939 176.651 -1.712 RESID 106 (K): CA 52.995 52.995 55.798 -2.803 RESID 106 (K): CB 30.290 30.290 32.449 -2.159 RESID 106 (K): H 8.289 8.289 7.759 0.530 RESID 107 (G): N 111.965 111.965 108.949 3.016 RESID 107 (G): C 171.215 171.215 173.502 -2.287 RESID 107 (G): CA 42.651 42.651 45.392 -2.740 RESID 107 (G): H 8.921 8.921 8.326 0.595 RESID 108 (S): N 114.479 114.479 113.445 1.034 RESID 108 (S): HA 4.294 4.294 4.446 -0.152 RESID 108 (S): C 172.040 172.040 173.023 -0.983 RESID 108 (S): CA 55.336 55.336 57.896 -2.560 RESID 108 (S): H 8.197 8.197 7.714 0.483 RESID 109 (K): N 123.374 123.374 121.867 1.507 RESID 109 (K): HA 4.198 4.198 4.915 -0.717 RESID 109 (K): C 173.967 173.967 174.712 -0.745 RESID 109 (K): CA 53.730 53.730 55.383 -1.653 RESID 109 (K): CB 30.137 30.137 35.047 -4.910 RESID 109 (K): H 8.306 8.306 8.521 -0.215 RESID 110 (R): N 134.189 134.189 120.010 14.179 RESID 110 (R): HA 4.542 4.542 4.728 -0.186 RESID 110 (R): C 173.119 173.119 174.053 -0.934 RESID 110 (R): CA 52.474 52.474 55.166 -2.692 RESID 110 (R): CB 32.296 32.296 32.782 -0.486 RESID 111 (D): N 123.210 123.210 121.941 1.269 RESID 111 (D): HA 4.519 4.519 4.727 -0.208 RESID 111 (D): C 174.187 174.187 174.150 0.037 RESID 111 (D): CA 52.307 52.307 53.636 -1.329 RESID 111 (D): CB 40.206 40.206 42.072 -1.866 RESID 111 (D): H 8.523 8.523 8.505 0.018 RESID 112 (M): HA 4.330 4.330 4.750 -0.420 RESID 112 (M): CA 53.074 53.074 56.673 -3.599 RESID 112 (M): CB 30.057 30.057 33.809 -3.752 RESID 113 (A): N 124.061 124.061 128.534 -4.473 RESID 113 (A): HA 4.229 4.229 4.581 -0.352 RESID 113 (A): C 175.243 175.243 176.281 -1.038 RESID 113 (A): CA 49.967 49.967 52.422 -2.455 RESID 113 (A): CB 16.436 16.436 19.457 -3.021 RESID 113 (A): H 8.214 8.214 8.443 -0.229 RESID 114 (S): N 114.286 114.286 117.368 -3.082 RESID 114 (S): HA 4.376 4.376 4.750 -0.374 RESID 114 (S): CA 55.596 55.596 58.294 -2.699 RESID 114 (S): CB 61.009 61.009 64.212 -3.203 RESID 114 (S): H 8.124 8.124 8.818 -0.694 RESID 119 (R): N 122.813 122.813 126.598 -3.785 RESID 119 (R): HA 4.294 4.294 4.605 -0.311 RESID 119 (R): C 173.654 173.654 174.622 -0.968 RESID 119 (R): CA 53.701 53.701 56.364 -2.663 RESID 119 (R): CB 28.140 28.140 30.332 -2.192 RESID 119 (R): H 8.246 8.246 8.689 -0.443 RESID 120 (I): N 121.624 121.624 120.694 0.930 RESID 120 (I): HA 4.099 4.099 4.596 -0.497 RESID 120 (I): C 173.651 173.651 175.218 -1.567 RESID 120 (I): CA 58.593 58.593 59.885 -1.292 RESID 120 (I): CB 36.091 36.091 39.657 -3.566 RESID 120 (I): H 8.084 8.084 8.047 0.037 RESID 121 (S): N 119.953 119.953 115.711 4.242 RESID 121 (S): HA 4.378 4.378 4.650 -0.272 RESID 121 (S): C 170.780 170.780 174.516 -3.736 RESID 121 (S): CA 55.506 55.506 57.140 -1.634 RESID 121 (S): CB 61.571 61.571 64.240 -2.669 RESID 121 (S): H 8.300 8.300 8.248 0.052 RESID 123 (A): N 119.892 119.892 120.922 -1.030 RESID 123 (A): HA 4.102 4.102 4.092 0.010 RESID 123 (A): CA 58.473 58.473 53.338 5.135 RESID 123 (A): H 8.305 8.305 8.414 -0.109 RESID 124 (S): N 122.264 122.264 110.666 11.598 RESID 124 (S): HA 4.384 4.384 4.553 -0.169 RESID 124 (S): CA 55.632 55.632 57.703 -2.071 RESID 124 (S): CB 60.925 60.925 64.037 -3.112 RESID 124 (S): H 8.353 8.353 7.687 0.666 RESID 125 (V): N 121.433 121.433 120.605 0.828 RESID 125 (V): HA 4.073 4.073 4.427 -0.354 RESID 125 (V): C 173.240 173.240 174.238 -0.998 RESID 125 (V): CA 59.588 59.588 62.458 -2.870 RESID 125 (V): CB 30.198 30.198 33.930 -3.732 RESID 125 (V): H 8.014 8.014 8.225 -0.211 RESID 126 (A): N 127.185 127.185 127.586 -0.401 RESID 126 (A): HA 4.278 4.278 4.694 -0.416 RESID 126 (A): C 175.118 175.118 176.529 -1.411 RESID 126 (A): CA 49.919 49.919 52.325 -2.406 RESID 126 (A): CB 16.532 16.532 19.446 -2.914 RESID 126 (A): H 8.277 8.277 8.449 -0.172 RESID 127 (S): N 115.148 115.148 113.931 1.217 RESID 127 (S): HA 4.420 4.420 4.634 -0.214 RESID 127 (S): C 172.168 172.168 174.244 -2.076 RESID 127 (S): CA 55.770 55.770 57.958 -2.188 RESID 127 (S): CB 58.992 58.992 63.741 -4.749 RESID 127 (S): H 8.249 8.249 7.990 0.259 RESID 128 (T): N 115.498 115.498 120.195 -4.697 RESID 128 (T): C 171.392 171.392 174.004 -2.612 RESID 128 (T): CA 59.083 59.083 63.362 -4.279 RESID 128 (T): H 8.050 8.050 7.879 0.171 RESID 129 (A): N 126.543 126.543 129.609 -3.066 RESID 129 (A): HA 4.236 4.236 4.783 -0.547 RESID 129 (A): C 174.650 174.650 176.420 -1.770 RESID 129 (A): CA 49.794 49.794 51.507 -1.712 RESID 129 (A): CB 16.538 16.538 20.560 -4.022 RESID 129 (A): H 8.160 8.160 8.430 -0.270 RESID 130 (I): N 120.371 120.371 117.048 3.323 RESID 130 (I): HA 4.099 4.099 5.115 -1.016 RESID 130 (I): C 173.651 173.651 176.132 -2.481 RESID 130 (I): CA 58.513 58.513 60.377 -1.864 RESID 130 (I): CB 36.091 36.091 40.177 -4.086 RESID 130 (I): H 8.043 8.043 8.869 -0.826 N HA C CA CB H RESID 5 (V): -0.066 -0.930 -0.658 -1.359 -4.146 -0.480 RESID 6 (L): -1.453 -1.067 -0.642 -1.983 -4.732 -0.522 RESID 7 (A): 1.852 -1.072 -0.711 -1.617 -4.992 -0.501 RESID 8 (S): 3.536 -0.694 -0.473 -1.803 -3.944 -0.644 RESID 9 (Q): 3.400 -0.786 -0.476 -1.141 -3.980 -0.716 RESID 10 (A): 1.905 -0.947 -0.283 -1.496 -4.567 -0.652 RESID 11 (L): 1.880 -0.625 -0.271 -1.383 -4.580 -0.212 RESID 12 (S): 0.440 ----- -1.978 -2.727 -7.977 -0.143 RESID 13 (Q): -0.626 -0.501 ----- -1.317 ----- 0.005 RESID 14 (G): 1.103 ----- ----- -1.950 ----- -0.276 RESID 15 (S): 0.333 -0.574 ----- -2.141 -7.000 -0.469 RESID 16 (E): -2.795 0.075 ----- -4.506 6.282 -0.098 RESID 17 (P): ----- ----- ----- 2.748 ----- ----- RESID 22 (A): -0.167 -0.242 ----- -2.481 -2.555 -0.319 RESID 23 (N): -2.886 -0.286 -1.919 -2.016 -3.675 -0.542 RESID 24 (D): -2.106 -0.499 ----- -3.140 -2.237 -0.416 RESID 25 (T): -2.518 0.589 ----- -2.793 -3.368 -0.535 RESID 26 (I): 2.551 1.140 -2.751 -4.447 -1.217 0.858 RESID 27 (I): 3.253 0.201 -2.280 -2.480 -3.922 1.742 RESID 28 (L): -2.061 0.302 -3.964 -3.418 -1.717 0.235 RESID 29 (R): 1.025 -0.003 -3.019 -2.230 -2.357 0.855 RESID 30 (N): -2.924 -0.040 -1.412 -2.305 -2.116 -0.521 RESID 31 (L): -6.118 -0.652 -0.091 -1.249 -5.576 -0.214 RESID 32 (N): 0.742 -0.672 ----- -2.224 -2.479 1.533 RESID 33 (P): ----- -0.001 ----- -3.791 -1.536 ----- RESID 34 (H): -1.476 -0.363 ----- -2.964 -5.177 0.203 RESID 35 (S): 2.087 0.248 ----- ----- -3.898 0.516 RESID 36 (T): 3.825 -0.117 ----- -3.914 -1.902 0.320 RESID 37 (M): -0.115 -0.309 ----- -2.169 -3.014 0.079 RESID 38 (D): -5.020 -0.042 ----- -3.018 -2.280 -0.645 RESID 39 (S): 2.860 0.172 -1.879 -3.076 -0.956 0.276 RESID 40 (I): 1.545 -0.217 -3.389 -1.393 -1.982 0.695 RESID 41 (L): -2.370 -0.041 -0.980 -2.709 -2.913 0.173 RESID 42 (G): 1.435 ----- -1.012 -1.607 ----- -0.079 RESID 43 (A): -0.081 -0.033 -2.390 -2.858 -1.726 0.239 RESID 44 (L): -4.291 -0.189 -4.975 -1.562 -0.794 -0.550 RESID 45 (A): -1.207 0.244 ----- -2.943 -2.308 -0.953 RESID 46 (P): ----- -0.247 ----- -2.050 -3.620 ----- RESID 47 (Y): -4.696 -0.244 ----- -2.182 -1.177 0.382 RESID 48 (A): -0.399 -0.219 -3.355 -2.525 -2.280 0.743 RESID 49 (V): 0.784 -0.494 -2.327 -1.597 -3.240 0.017 RESID 50 (L): 6.081 -0.262 -2.434 -3.491 -0.973 0.324 RESID 51 (S): 1.387 -0.096 -1.507 -2.948 -1.991 0.320 RESID 52 (S): 2.101 0.009 -2.181 -1.689 -3.213 0.466 RESID 53 (S): -0.368 0.009 ----- -2.981 -2.859 0.130 RESID 54 (N): -3.211 0.364 -5.544 -3.511 0.074 0.249 RESID 55 (V): -3.009 0.576 -3.436 -2.674 0.509 0.170 RESID 56 (R): -3.201 0.249 -3.073 -2.145 -0.010 0.889 RESID 57 (V): -2.320 -0.013 -3.003 -3.682 -1.440 0.536 RESID 58 (I): -1.328 0.023 -2.867 -3.796 -4.234 -0.487 RESID 59 (K): 3.071 -0.307 -2.157 -1.951 -3.188 0.446 RESID 60 (D): 2.741 -0.221 -2.206 -2.680 -2.507 -0.153 RESID 61 (K): 5.604 -0.378 -2.905 -1.600 -3.356 0.280 RESID 62 (Q): -1.657 0.060 -2.012 -2.402 -3.096 0.035 RESID 63 (T): -2.851 -0.301 ----- -0.799 -3.127 -0.315 RESID 64 (Q): -5.403 -0.825 -2.703 -0.389 -4.440 -0.369 RESID 65 (L): -0.369 -0.209 -1.503 -1.994 -5.847 0.084 RESID 66 (N): -0.610 0.186 -4.003 -2.994 -2.279 0.493 RESID 67 (R): -2.501 -0.379 ----- -2.143 -2.503 -0.210 RESID 68 (G): -0.666 ----- ----- -3.156 ----- 0.961 RESID 69 (F): -1.067 0.279 -2.434 -2.871 -1.067 -0.844 RESID 70 (A): -0.313 0.894 -2.492 -4.206 -0.373 1.061 RESID 71 (F): 0.083 0.215 -2.332 -3.267 -3.899 0.770 RESID 72 (I): 3.357 0.284 ----- -3.651 -4.022 0.985 RESID 73 (Q): 1.659 0.669 ----- -3.425 -1.752 0.847 RESID 74 (L): 1.685 0.158 ----- -3.513 -1.275 -0.049 RESID 75 (S): ----- -0.351 ----- -3.087 -2.528 ----- RESID 76 (T): -0.616 -0.064 -2.219 -1.279 -2.776 0.096 RESID 77 (I): -0.280 -0.062 -2.102 -3.064 -2.051 0.060 RESID 78 (E): 0.403 -0.077 -2.069 -2.457 -1.336 -1.061 RESID 79 (A): 1.940 -0.592 -0.175 0.640 -1.905 1.086 RESID 80 (A): -2.723 -0.126 -0.860 -0.797 -4.376 -0.495 RESID 81 (Q): -4.569 -0.366 ----- -2.547 -2.812 -0.204 RESID 82 (L): -1.473 0.148 -3.768 -2.762 -3.533 0.582 RESID 83 (L): 0.855 -0.420 -3.169 -2.160 -2.990 0.244 RESID 84 (Q): -2.568 -0.167 -2.586 -2.797 -2.392 -0.302 RESID 85 (I): -0.480 -0.003 ----- -2.605 -1.594 0.278 RESID 86 (L): -3.461 -0.280 -1.506 -3.712 -2.358 0.306 RESID 87 (Q): -0.617 -0.168 -2.087 -1.403 -2.933 0.711 RESID 88 (A): -1.221 -0.228 -1.900 -3.151 -3.248 -0.339 RESID 89 (L): 1.557 -0.913 0.762 -1.836 -4.457 -0.715 RESID 90 (H): 0.610 -0.519 ----- -4.319 -3.329 -0.243 RESID 91 (P): ----- -0.400 ----- -0.757 -2.614 ----- RESID 92 (P): ----- 0.515 ----- -3.260 -1.742 ----- RESID 93 (L): -0.377 -0.527 ----- -0.498 0.013 0.600 RESID 94 (T): ----- 0.774 ----- -5.950 -1.009 ----- RESID 95 (I): -3.284 -0.257 ----- -2.058 -2.802 -0.180 RESID 96 (D): 3.972 -0.031 ----- -3.081 -2.981 0.772 RESID 97 (G): -1.734 ----- -2.537 -2.083 ----- 0.627 RESID 98 (K): -0.497 -0.170 -2.904 -3.961 -2.413 -0.676 RESID 99 (T): 7.251 -0.227 -2.017 0.112 -5.606 0.255 RESID 100 (I): 9.214 -0.158 -2.546 -3.963 -2.771 0.163 RESID 101 (N): -1.006 0.242 -3.948 -3.240 -1.447 -0.556 RESID 102 (V): 0.659 0.687 0.342 -4.261 0.038 0.009 RESID 103 (E): -3.995 -0.088 ----- -3.537 -2.964 0.049 RESID 104 (F): 1.957 0.317 -1.443 -1.734 -4.305 0.324 RESID 105 (A): 2.043 -0.525 -3.494 -2.993 -2.087 -0.521 RESID 106 (K): 1.572 -0.227 -1.712 -2.803 -2.159 0.530 RESID 107 (G): 3.016 ----- -2.287 -2.740 ----- 0.595 RESID 108 (S): 1.034 -0.152 -0.983 -2.560 ----- 0.483 RESID 109 (K): 1.507 -0.717 -0.745 -1.653 -4.910 -0.215 RESID 110 (R): 14.179 -0.186 -0.934 -2.692 -0.486 ----- RESID 111 (D): 1.269 -0.208 0.037 -1.329 -1.866 0.018 RESID 112 (M): ----- -0.420 ----- -3.599 -3.752 ----- RESID 113 (A): -4.473 -0.352 -1.038 -2.455 -3.021 -0.229 RESID 114 (S): -3.082 -0.374 ----- -2.699 -3.203 -0.694 RESID 119 (R): -3.785 -0.311 -0.968 -2.663 -2.192 -0.443 RESID 120 (I): 0.930 -0.497 -1.567 -1.292 -3.566 0.037 RESID 121 (S): 4.242 -0.272 -3.736 -1.634 -2.669 0.052 RESID 123 (A): -1.030 0.010 ----- 5.135 ----- -0.109 RESID 124 (S): 11.598 -0.169 ----- -2.071 -3.112 0.666 RESID 125 (V): 0.828 -0.354 -0.998 -2.870 -3.732 -0.211 RESID 126 (A): -0.401 -0.416 -1.411 -2.406 -2.914 -0.172 RESID 127 (S): 1.217 -0.214 -2.076 -2.188 -4.749 0.259 RESID 128 (T): -4.697 ----- -2.612 -4.279 ----- 0.171 RESID 129 (A): -3.066 -0.547 -1.770 -1.712 -4.022 -0.270 RESID 130 (I): 3.323 -1.016 -2.481 -1.864 -4.086 -0.826 DATA CS_STAT_INFO N RMS: 3.239 ppm Count: 110 Average Difference: -0.165 +/- 3.249 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 109 Average Difference: 0.171 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 2.338 ppm Count: 78 Average Difference: 2.011 +/- 1.200 ppm DATA CS_STAT_INFO CA RMS: 2.732 ppm Count: 117 Average Difference: 2.389 +/- 1.331 ppm DATA CS_STAT_INFO CB RMS: 3.238 ppm Count: 107 Average Difference: 2.750 +/- 1.718 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 109 Average Difference: -0.057 +/- 0.540 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.117 110.117 108.689 1.428 RESID 4 (G): C 171.413 171.413 173.272 -1.859 RESID 4 (G): CA 42.667 42.667 44.285 -1.618 RESID 4 (G): H 8.391 8.391 8.637 -0.246 RESID 5 (V): N 119.501 119.501 119.464 0.037 RESID 5 (V): HA 4.018 4.018 4.375 -0.357 RESID 5 (V): C 173.738 173.738 175.558 -1.820 RESID 5 (V): CA 59.923 59.923 62.552 -2.629 RESID 5 (V): CB 30.111 30.111 33.300 -3.189 RESID 5 (V): H 7.951 7.951 8.193 -0.242 RESID 6 (L): N 125.484 125.484 123.826 1.658 RESID 6 (L): HA 4.280 4.280 5.111 -0.831 RESID 6 (L): C 174.708 174.708 175.683 -0.975 RESID 6 (L): CA 52.535 52.535 54.263 -1.728 RESID 6 (L): CB 39.586 39.586 44.726 -5.140 RESID 6 (L): H 8.248 8.248 8.671 -0.423 RESID 7 (A): N 124.939 124.939 123.351 1.588 RESID 7 (A): HA 4.234 4.234 5.251 -1.017 RESID 7 (A): C 174.865 174.865 175.536 -0.671 RESID 7 (A): CA 50.136 50.136 51.686 -1.550 RESID 7 (A): CB 16.500 16.500 21.585 -5.085 RESID 7 (A): H 8.241 8.241 8.703 -0.462 RESID 8 (S): N 117.901 117.901 114.485 3.416 RESID 8 (S): HA 4.377 4.377 5.068 -0.691 RESID 8 (S): C 172.221 172.221 172.873 -0.652 RESID 8 (S): CA 56.008 56.008 57.825 -1.817 RESID 8 (S): CB 61.008 61.008 65.103 -4.095 RESID 8 (S): H 8.347 8.347 8.984 -0.637 RESID 9 (Q): N 122.019 122.019 118.300 3.719 RESID 9 (Q): HA 4.302 4.302 5.141 -0.839 RESID 9 (Q): C 173.160 173.160 173.462 -0.302 RESID 9 (Q): CA 53.470 53.470 54.336 -0.866 RESID 9 (Q): CB 26.663 26.663 31.200 -4.537 RESID 9 (Q): H 8.240 8.240 8.775 -0.535 RESID 10 (A): N 124.490 124.490 123.837 0.653 RESID 10 (A): HA 4.238 4.238 4.591 -0.353 RESID 10 (A): C 175.142 175.142 175.405 -0.263 RESID 10 (A): CA 50.121 50.121 51.867 -1.746 RESID 10 (A): CB 16.322 16.322 19.829 -3.507 RESID 10 (A): H 8.132 8.132 8.453 -0.321 RESID 11 (L): N 120.785 120.785 123.737 -2.952 RESID 11 (L): HA 4.278 4.278 5.090 -0.812 RESID 11 (L): C 174.929 174.929 175.811 -0.882 RESID 11 (L): CA 52.612 52.612 54.605 -1.993 RESID 11 (L): CB 39.647 39.647 44.885 -5.238 RESID 11 (L): H 8.088 8.088 8.591 -0.503 RESID 12 (S): N 116.121 116.121 118.278 -2.157 RESID 12 (S): C 171.977 171.977 173.173 -1.196 RESID 12 (S): CA 55.621 55.621 57.882 -2.261 RESID 12 (S): CB 56.041 56.041 64.821 -8.780 RESID 12 (S): H 8.170 8.170 8.579 -0.409 RESID 13 (Q): N 122.139 122.139 121.093 1.046 RESID 13 (Q): HA 4.312 4.312 4.957 -0.645 RESID 13 (Q): CA 54.059 54.059 55.116 -1.057 RESID 13 (Q): H 8.368 8.368 8.740 -0.372 RESID 14 (G): N 109.259 109.259 110.497 -1.238 RESID 14 (G): CA 42.970 42.970 45.172 -2.202 RESID 14 (G): H 8.378 8.378 8.665 -0.287 RESID 15 (S): N 115.486 115.486 115.425 0.061 RESID 15 (S): HA 4.378 4.378 5.161 -0.783 RESID 15 (S): CA 55.853 55.853 57.239 -1.386 RESID 15 (S): CB 59.406 59.406 66.100 -6.694 RESID 15 (S): H 8.085 8.085 8.252 -0.167 RESID 16 (E): N 120.501 120.501 122.507 -2.006 RESID 16 (E): HA 4.664 4.664 4.620 0.044 RESID 16 (E): CA 50.628 50.628 54.663 -4.035 RESID 16 (E): CB 36.442 36.442 29.803 6.639 RESID 16 (E): H 8.376 8.376 8.680 -0.304 RESID 17 (P): CA 65.700 65.700 62.706 2.994 RESID 22 (A): N 124.130 124.130 124.835 -0.705 RESID 22 (A): HA 4.178 4.178 4.561 -0.383 RESID 22 (A): CA 49.746 49.746 51.857 -2.111 RESID 22 (A): CB 16.789 16.789 18.928 -2.139 RESID 22 (A): H 8.096 8.096 8.401 -0.305 RESID 23 (N): N 117.516 117.516 119.341 -1.825 RESID 23 (N): HA 4.672 4.672 4.846 -0.174 RESID 23 (N): C 171.179 171.179 173.042 -1.863 RESID 23 (N): CA 50.084 50.084 51.871 -1.787 RESID 23 (N): CB 36.737 36.737 40.956 -4.218 RESID 23 (N): H 8.037 8.037 8.148 -0.111 RESID 24 (D): N 118.387 118.387 118.105 0.282 RESID 24 (D): HA 4.676 4.676 4.911 -0.235 RESID 24 (D): CA 50.660 50.660 53.688 -3.029 RESID 24 (D): CB 40.670 40.670 43.439 -2.769 RESID 24 (D): H 8.198 8.198 8.400 -0.202 RESID 25 (T): N 114.224 114.224 115.851 -1.627 RESID 25 (T): HA 5.275 5.275 4.770 0.505 RESID 25 (T): CA 59.162 59.162 61.895 -2.733 RESID 25 (T): CB 68.849 68.849 72.145 -3.296 RESID 25 (T): H 8.090 8.090 7.886 0.204 RESID 26 (I): N 126.637 126.637 121.922 4.715 RESID 26 (I): HA 4.650 4.650 4.660 -0.010 RESID 26 (I): C 171.500 171.500 173.960 -2.460 RESID 26 (I): CA 56.930 56.930 59.008 -2.078 RESID 26 (I): CB 38.159 38.159 40.839 -2.680 RESID 26 (I): H 9.314 9.314 9.060 0.254 RESID 27 (I): N 126.764 126.764 123.921 2.843 RESID 27 (I): HA 4.955 4.955 5.132 -0.177 RESID 27 (I): C 171.462 171.462 174.000 -2.538 RESID 27 (I): CA 56.909 56.909 58.877 -1.968 RESID 27 (I): CB 38.397 38.397 42.365 -3.969 RESID 27 (I): H 9.280 9.280 8.011 1.269 RESID 28 (L): N 125.666 125.666 122.840 2.826 RESID 28 (L): HA 4.858 4.858 5.074 -0.216 RESID 28 (L): C 172.714 172.714 175.492 -2.778 RESID 28 (L): CA 50.153 50.153 54.012 -3.859 RESID 28 (L): CB 39.943 39.943 46.123 -6.180 RESID 28 (L): H 8.791 8.791 7.964 0.827 RESID 29 (R): N 119.656 119.656 117.869 1.787 RESID 29 (R): HA 5.023 5.023 4.944 0.079 RESID 29 (R): C 172.927 172.927 176.106 -3.179 RESID 29 (R): CA 51.933 51.933 54.382 -2.449 RESID 29 (R): CB 31.298 31.298 34.042 -2.744 RESID 29 (R): H 8.742 8.742 8.261 0.481 RESID 30 (N): N 115.104 115.104 116.123 -1.019 RESID 30 (N): HA 4.319 4.319 4.365 -0.046 RESID 30 (N): C 172.025 172.025 174.023 -1.998 RESID 30 (N): CA 51.550 51.550 53.975 -2.425 RESID 30 (N): CB 35.656 35.656 37.752 -2.096 RESID 30 (N): H 8.292 8.292 8.849 -0.557 RESID 31 (L): N 113.394 113.394 114.763 -1.369 RESID 31 (L): HA 3.915 3.915 4.277 -0.362 RESID 31 (L): C 175.815 175.815 176.256 -0.441 RESID 31 (L): CA 52.148 52.148 55.518 -3.370 RESID 31 (L): CB 39.876 39.876 42.943 -3.067 RESID 31 (L): H 7.602 7.602 7.751 -0.149 RESID 32 (N): N 123.357 123.357 115.946 7.411 RESID 32 (N): HA 4.476 4.476 5.130 -0.654 RESID 32 (N): CA 48.784 48.784 50.594 -1.810 RESID 32 (N): CB 36.284 36.284 40.006 -3.722 RESID 32 (N): H 9.816 9.816 7.581 2.235 RESID 33 (P): HA 4.339 4.339 4.406 -0.067 RESID 33 (P): CA 61.514 61.514 65.146 -3.632 RESID 33 (P): CB 30.320 30.320 32.347 -2.027 RESID 34 (H): N 111.187 111.187 114.900 -3.713 RESID 34 (H): HA 4.402 4.402 4.740 -0.338 RESID 34 (H): CA 53.125 53.125 54.916 -1.791 RESID 34 (H): CB 25.760 25.760 29.996 -4.236 RESID 34 (H): H 8.856 8.856 8.569 0.287 RESID 35 (S): N 118.219 118.219 117.142 1.077 RESID 35 (S): HA 4.718 4.718 4.452 0.266 RESID 35 (S): CB 60.222 60.222 63.955 -3.732 RESID 35 (S): H 8.262 8.262 7.729 0.533 RESID 36 (T): N 114.157 114.157 112.184 1.973 RESID 36 (T): HA 4.545 4.545 4.604 -0.059 RESID 36 (T): CA 56.508 56.508 60.132 -3.624 RESID 36 (T): CB 70.051 70.051 71.412 -1.361 RESID 36 (T): H 8.451 8.451 8.098 0.353 RESID 37 (M): N 119.815 119.815 119.374 0.441 RESID 37 (M): HA 3.943 3.943 4.185 -0.242 RESID 37 (M): CA 56.204 56.204 58.456 -2.252 RESID 37 (M): CB 28.959 28.959 31.810 -2.851 RESID 37 (M): H 8.928 8.928 8.853 0.075 RESID 38 (D): N 115.357 115.357 120.128 -4.771 RESID 38 (D): HA 4.301 4.301 4.418 -0.117 RESID 38 (D): CA 54.750 54.750 57.766 -3.016 RESID 38 (D): CB 37.934 37.934 39.949 -2.015 RESID 38 (D): H 8.096 8.096 8.654 -0.558 RESID 39 (S): N 118.933 118.933 114.714 4.219 RESID 39 (S): HA 4.253 4.253 4.216 0.037 RESID 39 (S): C 174.818 174.818 176.069 -1.251 RESID 39 (S): CA 58.767 58.767 61.117 -2.350 RESID 39 (S): CB 61.631 61.631 63.155 -1.524 RESID 39 (S): H 8.088 8.088 7.749 0.339 RESID 40 (I): N 124.376 124.376 119.917 4.459 RESID 40 (I): HA 3.538 3.538 3.963 -0.425 RESID 40 (I): C 174.358 174.358 176.943 -2.585 RESID 40 (I): CA 62.936 62.936 63.907 -0.971 RESID 40 (I): CB 35.725 35.725 38.516 -2.791 RESID 40 (I): H 8.009 8.009 7.380 0.629 RESID 41 (L): N 117.914 117.914 120.740 -2.826 RESID 41 (L): HA 3.818 3.818 3.849 -0.031 RESID 41 (L): C 178.292 178.292 179.219 -0.927 RESID 41 (L): CA 55.496 55.496 58.342 -2.846 RESID 41 (L): CB 38.574 38.574 41.514 -2.940 RESID 41 (L): H 8.574 8.574 7.690 0.884 RESID 42 (G): N 105.053 105.053 104.289 0.764 RESID 42 (G): C 173.318 173.318 174.869 -1.551 RESID 42 (G): CA 44.283 44.283 46.518 -2.235 RESID 42 (G): H 8.207 8.207 8.356 -0.149 RESID 43 (A): N 122.411 122.411 123.318 -0.907 RESID 43 (A): HA 4.245 4.245 4.153 0.092 RESID 43 (A): C 176.200 176.200 178.687 -2.487 RESID 43 (A): CA 51.148 51.148 54.219 -3.071 RESID 43 (A): CB 17.381 17.381 19.353 -1.972 RESID 43 (A): H 7.571 7.571 7.372 0.199 RESID 44 (L): N 113.121 113.121 117.801 -4.680 RESID 44 (L): HA 4.514 4.514 4.501 0.013 RESID 44 (L): C 174.187 174.187 178.839 -4.652 RESID 44 (L): CA 52.247 52.247 54.061 -1.814 RESID 44 (L): CB 40.210 40.210 40.385 -0.175 RESID 44 (L): H 7.533 7.533 7.604 -0.071 RESID 45 (A): N 123.574 123.574 124.342 -0.768 RESID 45 (A): HA 4.313 4.313 3.982 0.331 RESID 45 (A): CA 53.187 53.187 56.450 -3.263 RESID 45 (A): CB 14.134 14.134 16.035 -1.901 RESID 45 (A): H 7.398 7.398 7.963 -0.565 RESID 46 (P): HA 4.043 4.043 4.218 -0.175 RESID 46 (P): CA 61.784 61.784 64.625 -2.841 RESID 46 (P): CB 27.999 27.999 31.320 -3.321 RESID 47 (Y): N 114.404 114.404 116.862 -2.458 RESID 47 (Y): HA 4.527 4.527 4.557 -0.030 RESID 47 (Y): CA 54.406 54.406 56.692 -2.286 RESID 47 (Y): CB 37.537 37.537 37.727 -0.190 RESID 47 (Y): H 7.897 7.897 7.186 0.711 RESID 48 (A): N 119.845 119.845 119.545 0.300 RESID 48 (A): HA 4.360 4.360 4.634 -0.274 RESID 48 (A): C 171.938 171.938 175.565 -3.627 RESID 48 (A): CA 49.129 49.129 50.869 -1.740 RESID 48 (A): CB 19.614 19.614 21.738 -2.124 RESID 48 (A): H 8.083 8.083 7.262 0.821 RESID 49 (V): N 122.528 122.528 120.835 1.693 RESID 49 (V): HA 3.904 3.904 4.406 -0.502 RESID 49 (V): C 172.490 172.490 174.645 -2.155 RESID 49 (V): CA 60.373 60.373 62.264 -1.891 RESID 49 (V): CB 28.257 28.257 31.435 -3.178 RESID 49 (V): H 8.414 8.414 8.528 -0.114 RESID 50 (L): N 127.924 127.924 121.957 5.967 RESID 50 (L): HA 4.650 4.650 4.963 -0.313 RESID 50 (L): C 172.488 172.488 175.026 -2.538 RESID 50 (L): CA 50.523 50.523 53.863 -3.340 RESID 50 (L): CB 42.647 42.647 43.801 -1.154 RESID 50 (L): H 7.904 7.904 7.596 0.308 RESID 51 (S): N 114.999 114.999 113.320 1.679 RESID 51 (S): HA 4.783 4.783 4.913 -0.130 RESID 51 (S): C 172.827 172.827 174.952 -2.125 RESID 51 (S): CA 53.708 53.708 57.393 -3.685 RESID 51 (S): CB 63.424 63.424 65.348 -1.924 RESID 51 (S): H 8.623 8.623 8.288 0.335 RESID 52 (S): N 118.355 118.355 117.280 1.075 RESID 52 (S): HA 4.301 4.301 4.230 0.071 RESID 52 (S): C 173.242 173.242 175.947 -2.705 RESID 52 (S): CA 58.709 58.709 61.093 -2.384 RESID 52 (S): CB 59.826 59.826 62.789 -2.963 RESID 52 (S): H 9.117 9.117 8.620 0.497 RESID 53 (S): N 114.926 114.926 117.322 -2.396 RESID 53 (S): HA 4.292 4.292 4.274 0.018 RESID 53 (S): CA 57.882 57.882 60.398 -2.516 RESID 53 (S): CB 60.220 60.220 63.122 -2.902 RESID 53 (S): H 8.014 8.014 8.406 -0.392 RESID 54 (N): N 116.432 116.432 118.880 -2.448 RESID 54 (N): HA 4.914 4.914 4.659 0.255 RESID 54 (N): C 170.744 170.744 175.558 -4.814 RESID 54 (N): CA 52.054 52.054 55.292 -3.238 RESID 54 (N): CB 38.952 38.952 39.211 -0.259 RESID 54 (N): H 7.996 7.996 7.918 0.078 RESID 55 (V): N 118.877 118.877 122.658 -3.781 RESID 55 (V): HA 4.891 4.891 4.418 0.473 RESID 55 (V): C 171.238 171.238 174.727 -3.489 RESID 55 (V): CA 58.709 58.709 61.797 -3.087 RESID 55 (V): CB 31.652 31.652 30.686 0.966 RESID 55 (V): H 7.421 7.421 7.283 0.138 RESID 56 (R): N 125.757 125.757 129.829 -4.072 RESID 56 (R): HA 4.708 4.708 4.406 0.302 RESID 56 (R): C 172.321 172.321 175.416 -3.095 RESID 56 (R): CA 51.878 51.878 54.071 -2.193 RESID 56 (R): CB 30.211 30.211 29.831 0.380 RESID 56 (R): H 9.011 9.011 8.154 0.857 RESID 57 (V): N 125.646 125.646 127.276 -1.630 RESID 57 (V): HA 3.878 3.878 3.882 -0.004 RESID 57 (V): C 172.129 172.129 175.001 -2.872 RESID 57 (V): CA 59.043 59.043 62.922 -3.878 RESID 57 (V): CB 30.019 30.019 31.926 -1.907 RESID 57 (V): H 8.794 8.794 8.175 0.619 RESID 58 (I): N 127.547 127.547 129.692 -2.145 RESID 58 (I): HA 4.049 4.049 3.976 0.073 RESID 58 (I): C 172.672 172.672 175.083 -2.411 RESID 58 (I): CA 57.246 57.246 59.882 -2.636 RESID 58 (I): CB 32.839 32.839 35.541 -2.702 RESID 58 (I): H 7.259 7.259 7.901 -0.642 RESID 59 (K): N 127.231 127.231 126.801 0.430 RESID 59 (K): HA 4.532 4.532 4.637 -0.105 RESID 59 (K): C 173.119 173.119 175.765 -2.646 RESID 59 (K): CA 52.444 52.444 54.826 -2.382 RESID 59 (K): CB 32.374 32.374 34.025 -1.651 RESID 59 (K): H 8.571 8.571 8.078 0.493 RESID 60 (D): N 123.232 123.232 122.307 0.925 RESID 60 (D): HA 4.496 4.496 4.534 -0.038 RESID 60 (D): C 174.118 174.118 176.762 -2.644 RESID 60 (D): CA 50.786 50.786 54.794 -4.008 RESID 60 (D): CB 40.058 40.058 41.964 -1.906 RESID 60 (D): H 8.527 8.527 8.675 -0.148 RESID 61 (K): N 125.977 125.977 125.269 0.708 RESID 61 (K): HA 3.918 3.918 4.205 -0.286 RESID 61 (K): C 174.696 174.696 177.353 -2.657 RESID 61 (K): CA 56.017 56.017 58.093 -2.075 RESID 61 (K): CB 29.813 29.813 32.590 -2.777 RESID 61 (K): H 8.770 8.770 8.653 0.117 RESID 62 (Q): N 116.732 116.732 118.607 -1.875 RESID 62 (Q): HA 4.252 4.252 4.143 0.109 RESID 62 (Q): C 174.793 174.793 177.029 -2.236 RESID 62 (Q): CA 55.001 55.001 57.641 -2.640 RESID 62 (Q): CB 26.516 26.516 29.153 -2.637 RESID 62 (Q): H 8.538 8.538 8.388 0.150 RESID 63 (T): N 108.519 108.519 111.336 -2.817 RESID 63 (T): HA 4.265 4.265 4.508 -0.243 RESID 63 (T): CA 59.302 59.302 60.441 -1.139 RESID 63 (T): CB 67.891 67.891 70.561 -2.670 RESID 63 (T): H 7.882 7.882 8.230 -0.348 RESID 64 (Q): N 113.890 113.890 118.961 -5.071 RESID 64 (Q): HA 3.829 3.829 4.630 -0.801 RESID 64 (Q): C 172.129 172.129 174.890 -2.761 RESID 64 (Q): CA 54.560 54.560 54.696 -0.136 RESID 64 (Q): CB 23.812 23.812 28.460 -4.648 RESID 64 (Q): H 8.188 8.188 8.406 -0.218 RESID 65 (L): N 119.516 119.516 119.446 0.070 RESID 65 (L): HA 4.463 4.463 4.767 -0.304 RESID 65 (L): C 174.174 174.174 175.704 -1.530 RESID 65 (L): CA 51.024 51.024 52.856 -1.832 RESID 65 (L): CB 39.608 39.608 45.189 -5.581 RESID 65 (L): H 7.682 7.682 7.538 0.144 RESID 66 (N): N 117.776 117.776 118.899 -1.123 RESID 66 (N): HA 4.958 4.958 4.579 0.379 RESID 66 (N): C 171.913 171.913 176.159 -4.246 RESID 66 (N): CA 50.440 50.440 54.519 -4.079 RESID 66 (N): CB 36.771 36.771 39.206 -2.435 RESID 66 (N): H 8.771 8.771 8.223 0.548 RESID 67 (R): N 117.508 117.508 121.459 -3.951 RESID 67 (R): HA 4.193 4.193 4.385 -0.192 RESID 67 (R): CA 53.615 53.615 56.809 -3.194 RESID 67 (R): CB 28.137 28.137 30.575 -2.438 RESID 67 (R): H 8.313 8.313 8.326 -0.013 RESID 68 (G): N 107.904 107.904 107.562 0.342 RESID 68 (G): CA 42.842 42.842 45.416 -2.574 RESID 68 (G): H 9.437 9.437 8.626 0.811 RESID 69 (F): N 113.804 113.804 114.595 -0.791 RESID 69 (F): HA 5.754 5.754 5.642 0.112 RESID 69 (F): C 170.151 170.151 172.737 -2.586 RESID 69 (F): CA 51.625 51.625 54.647 -3.022 RESID 69 (F): CB 39.587 39.587 40.961 -1.374 RESID 69 (F): H 6.750 6.750 7.265 -0.515 RESID 70 (A): N 118.965 118.965 118.872 0.093 RESID 70 (A): HA 4.807 4.807 4.408 0.399 RESID 70 (A): C 171.693 171.693 174.714 -3.021 RESID 70 (A): CA 47.155 47.155 50.716 -3.561 RESID 70 (A): CB 21.153 21.153 22.247 -1.094 RESID 70 (A): H 8.526 8.526 7.856 0.670 RESID 71 (F): N 117.469 117.469 117.486 -0.017 RESID 71 (F): HA 5.537 5.537 5.580 -0.043 RESID 71 (F): C 172.630 172.630 174.748 -2.118 RESID 71 (F): CA 52.609 52.609 55.977 -3.369 RESID 71 (F): CB 39.675 39.675 43.995 -4.321 RESID 71 (F): H 8.824 8.824 7.861 0.963 RESID 72 (I): N 122.867 122.867 119.654 3.213 RESID 72 (I): HA 5.022 5.022 4.785 0.237 RESID 72 (I): CA 56.881 56.881 60.346 -3.465 RESID 72 (I): CB 37.031 37.031 42.525 -5.494 RESID 72 (I): H 9.555 9.555 9.075 0.480 RESID 73 (Q): N 128.422 128.422 127.924 0.498 RESID 73 (Q): HA 5.170 5.170 4.443 0.727 RESID 73 (Q): CA 52.252 52.252 55.271 -3.019 RESID 73 (Q): CB 28.291 28.291 30.113 -1.822 RESID 73 (Q): H 8.964 8.964 8.216 0.748 RESID 74 (L): N 126.707 126.707 120.464 6.243 RESID 74 (L): HA 4.789 4.789 4.786 0.003 RESID 74 (L): CA 50.617 50.617 53.474 -2.857 RESID 74 (L): CB 44.885 44.885 44.333 0.552 RESID 74 (L): H 8.420 8.420 8.120 0.300 RESID 75 (S): HA 4.284 4.284 4.448 -0.164 RESID 75 (S): CA 55.390 55.390 59.348 -3.958 RESID 75 (S): CB 61.275 61.275 64.337 -3.062 RESID 76 (T): N 116.193 116.193 119.042 -2.849 RESID 76 (T): HA 3.994 3.994 4.013 -0.019 RESID 76 (T): C 174.630 174.630 176.280 -1.650 RESID 76 (T): CA 64.225 64.225 66.275 -2.050 RESID 76 (T): CB 66.003 66.003 68.776 -2.773 RESID 76 (T): H 8.614 8.614 8.781 -0.167 RESID 77 (I): N 120.400 120.400 121.648 -1.248 RESID 77 (I): HA 3.911 3.911 3.718 0.193 RESID 77 (I): C 175.577 175.577 177.564 -1.987 RESID 77 (I): CA 61.264 61.264 65.319 -4.055 RESID 77 (I): CB 35.379 35.379 37.616 -2.237 RESID 77 (I): H 8.044 8.044 7.885 0.159 RESID 78 (E): N 120.562 120.562 118.816 1.746 RESID 78 (E): HA 4.062 4.062 4.123 -0.061 RESID 78 (E): C 176.596 176.596 179.066 -2.470 RESID 78 (E): CA 56.355 56.355 59.124 -2.769 RESID 78 (E): CB 27.668 27.668 29.513 -1.845 RESID 78 (E): H 7.548 7.548 7.908 -0.360 RESID 79 (A): N 122.789 122.789 121.574 1.215 RESID 79 (A): HA 3.923 3.923 4.204 -0.281 RESID 79 (A): C 175.736 175.736 178.943 -3.207 RESID 79 (A): CA 52.649 52.649 54.753 -2.104 RESID 79 (A): CB 15.305 15.305 18.299 -2.994 RESID 79 (A): H 9.279 9.279 8.494 0.785 RESID 80 (A): N 118.643 118.643 121.804 -3.161 RESID 80 (A): HA 4.001 4.001 4.014 -0.013 RESID 80 (A): C 177.943 177.943 179.529 -1.586 RESID 80 (A): CA 52.521 52.521 54.556 -2.035 RESID 80 (A): CB 15.281 15.281 19.048 -3.767 RESID 80 (A): H 7.688 7.688 7.548 0.140 RESID 81 (Q): N 116.877 116.877 118.745 -1.868 RESID 81 (Q): HA 4.015 4.015 4.027 -0.012 RESID 81 (Q): CA 55.760 55.760 58.401 -2.641 RESID 81 (Q): CB 25.786 25.786 28.474 -2.688 RESID 81 (Q): H 7.593 7.593 8.050 -0.457 RESID 82 (L): N 119.946 119.946 120.574 -0.628 RESID 82 (L): HA 4.121 4.121 4.061 0.060 RESID 82 (L): C 175.358 175.358 179.011 -3.653 RESID 82 (L): CA 54.781 54.781 57.673 -2.892 RESID 82 (L): CB 38.240 38.240 41.042 -2.802 RESID 82 (L): H 8.258 8.258 8.069 0.189 RESID 83 (L): N 119.288 119.288 119.341 -0.053 RESID 83 (L): HA 3.585 3.585 3.871 -0.286 RESID 83 (L): C 175.365 175.365 178.354 -2.989 RESID 83 (L): CA 56.142 56.142 58.221 -2.079 RESID 83 (L): CB 38.875 38.875 41.501 -2.626 RESID 83 (L): H 8.407 8.407 7.724 0.683 RESID 84 (Q): N 115.391 115.391 117.793 -2.402 RESID 84 (Q): HA 3.878 3.878 4.036 -0.158 RESID 84 (Q): C 176.472 176.472 177.638 -1.166 RESID 84 (Q): CA 56.142 56.142 58.093 -1.951 RESID 84 (Q): CB 25.733 25.733 28.722 -2.989 RESID 84 (Q): H 7.347 7.347 7.577 -0.230 RESID 85 (I): N 119.593 119.593 119.485 0.108 RESID 85 (I): HA 3.607 3.607 3.788 -0.181 RESID 85 (I): CA 61.779 61.779 63.819 -2.040 RESID 85 (I): CB 35.948 35.948 38.520 -2.572 RESID 85 (I): H 7.650 7.650 7.614 0.036 RESID 86 (L): N 116.537 116.537 120.671 -4.134 RESID 86 (L): HA 3.757 3.757 3.994 -0.237 RESID 86 (L): C 177.610 177.610 178.979 -1.369 RESID 86 (L): CA 54.521 54.521 57.845 -3.324 RESID 86 (L): CB 39.226 39.226 41.406 -2.180 RESID 86 (L): H 8.410 8.410 8.282 0.128 RESID 87 (Q): N 115.959 115.959 117.475 -1.516 RESID 87 (Q): HA 4.009 4.009 4.025 -0.016 RESID 87 (Q): C 174.156 174.156 176.706 -2.550 RESID 87 (Q): CA 55.735 55.735 57.827 -2.092 RESID 87 (Q): CB 25.516 25.516 28.036 -2.520 RESID 87 (Q): H 8.406 8.406 7.729 0.677 RESID 88 (A): N 120.044 120.044 119.539 0.505 RESID 88 (A): HA 4.338 4.338 4.451 -0.113 RESID 88 (A): C 174.373 174.373 176.663 -2.290 RESID 88 (A): CA 48.933 48.933 52.196 -3.263 RESID 88 (A): CB 16.681 16.681 20.365 -3.684 RESID 88 (A): H 7.110 7.110 7.456 -0.346 RESID 89 (L): N 119.696 119.696 117.367 2.329 RESID 89 (L): HA 3.929 3.929 4.734 -0.805 RESID 89 (L): C 175.387 175.387 174.188 1.199 RESID 89 (L): CA 53.364 53.364 54.911 -1.547 RESID 89 (L): CB 39.775 39.775 43.532 -3.756 RESID 89 (L): H 6.693 6.693 7.347 -0.654 RESID 90 (H): N 120.136 120.136 117.566 2.570 RESID 90 (H): HA 4.419 4.419 4.941 -0.522 RESID 90 (H): CA 50.226 50.226 53.161 -2.935 RESID 90 (H): CB 27.853 27.853 31.396 -3.543 RESID 90 (H): H 8.299 8.299 8.366 -0.067 RESID 91 (P): HA 4.367 4.367 4.797 -0.430 RESID 91 (P): CA 60.550 60.550 61.513 -0.963 RESID 91 (P): CB 29.416 29.416 32.200 -2.784 RESID 92 (P): HA 4.815 4.815 4.541 0.274 RESID 92 (P): CA 59.812 59.812 63.569 -3.757 RESID 92 (P): CB 30.119 30.119 31.974 -1.855 RESID 93 (L): N 121.469 121.469 120.404 1.065 RESID 93 (L): HA 3.954 3.954 4.601 -0.647 RESID 93 (L): CA 53.500 53.500 54.403 -0.903 RESID 93 (L): CB 39.889 39.889 45.220 -5.331 RESID 93 (L): H 8.404 8.404 7.450 0.954 RESID 94 (T): HA 5.276 5.276 4.761 0.515 RESID 94 (T): CA 57.077 57.077 61.693 -4.616 RESID 94 (T): CB 69.076 69.076 68.963 0.113 RESID 95 (I): N 121.239 121.239 125.725 -4.486 RESID 95 (I): HA 4.184 4.184 3.953 0.231 RESID 95 (I): CA 58.054 58.054 61.927 -3.873 RESID 95 (I): CB 37.534 37.534 38.804 -1.270 RESID 95 (I): H 8.317 8.317 8.494 -0.177 RESID 96 (D): N 130.909 130.909 128.521 2.388 RESID 96 (D): HA 4.292 4.292 4.284 0.008 RESID 96 (D): CA 53.001 53.001 55.110 -2.109 RESID 96 (D): CB 37.114 37.114 40.364 -3.250 RESID 96 (D): H 9.837 9.837 8.870 0.967 RESID 97 (G): N 102.578 102.578 103.436 -0.858 RESID 97 (G): C 170.992 170.992 174.295 -3.303 RESID 97 (G): CA 42.754 42.754 44.965 -2.211 RESID 97 (G): H 8.638 8.638 7.771 0.867 RESID 98 (K): N 120.330 120.330 121.251 -0.921 RESID 98 (K): HA 4.629 4.629 4.670 -0.041 RESID 98 (K): C 172.675 172.675 175.182 -2.507 RESID 98 (K): CA 50.304 50.304 55.077 -4.773 RESID 98 (K): CB 31.136 31.136 34.035 -2.899 RESID 98 (K): H 7.440 7.440 8.074 -0.634 RESID 99 (T): N 119.612 119.612 115.130 4.482 RESID 99 (T): HA 4.356 4.356 4.623 -0.267 RESID 99 (T): C 171.511 171.511 173.236 -1.725 RESID 99 (T): CA 60.382 60.382 61.014 -0.632 RESID 99 (T): CB 65.967 65.967 70.849 -4.882 RESID 99 (T): H 8.626 8.626 8.386 0.240 RESID 100 (I): N 129.389 129.389 124.017 5.372 RESID 100 (I): HA 4.358 4.358 4.152 0.206 RESID 100 (I): C 172.710 172.710 176.074 -3.364 RESID 100 (I): CA 55.202 55.202 59.977 -4.775 RESID 100 (I): CB 34.925 34.925 37.375 -2.450 RESID 100 (I): H 8.463 8.463 8.369 0.094 RESID 101 (N): N 123.767 123.767 126.039 -2.272 RESID 101 (N): HA 4.904 4.904 4.739 0.165 RESID 101 (N): C 170.860 170.860 175.344 -4.484 RESID 101 (N): CA 49.884 49.884 53.052 -3.168 RESID 101 (N): CB 38.364 38.364 39.410 -1.046 RESID 101 (N): H 7.878 7.878 8.504 -0.626 RESID 102 (V): N 122.207 122.207 118.205 4.002 RESID 102 (V): HA 4.933 4.933 4.388 0.545 RESID 102 (V): C 175.222 175.222 175.327 -0.105 RESID 102 (V): CA 57.981 57.981 61.054 -3.073 RESID 102 (V): CB 31.183 31.183 33.282 -2.099 RESID 102 (V): H 8.503 8.503 8.289 0.214 RESID 103 (E): N 124.079 124.079 123.839 0.240 RESID 103 (E): HA 4.557 4.557 4.595 -0.038 RESID 103 (E): CA 51.772 51.772 55.855 -4.083 RESID 103 (E): CB 31.226 31.226 32.126 -0.899 RESID 103 (E): H 8.627 8.627 8.407 0.220 RESID 104 (F): N 121.287 121.287 116.066 5.221 RESID 104 (F): HA 5.047 5.047 4.900 0.147 RESID 104 (F): C 173.023 173.023 173.796 -0.773 RESID 104 (F): CA 55.305 55.305 55.459 -0.154 RESID 104 (F): CB 38.342 38.342 41.848 -3.506 RESID 104 (F): H 8.778 8.778 8.579 0.199 RESID 105 (A): N 127.703 127.703 123.403 4.300 RESID 105 (A): HA 4.278 4.278 4.483 -0.205 RESID 105 (A): C 172.939 172.939 175.551 -2.612 RESID 105 (A): CA 48.936 48.936 52.055 -3.119 RESID 105 (A): CB 17.822 17.822 19.812 -1.990 RESID 105 (A): H 8.630 8.630 8.707 -0.077 RESID 106 (K): N 121.259 121.259 122.138 -0.879 RESID 106 (K): HA 4.211 4.211 4.743 -0.532 RESID 106 (K): C 174.939 174.939 176.229 -1.290 RESID 106 (K): CA 52.995 52.995 54.881 -1.886 RESID 106 (K): CB 30.290 30.290 34.370 -4.080 RESID 106 (K): H 8.289 8.289 7.511 0.778 RESID 107 (G): N 111.965 111.965 107.384 4.581 RESID 107 (G): C 171.215 171.215 173.161 -1.946 RESID 107 (G): CA 42.651 42.651 44.684 -2.033 RESID 107 (G): H 8.921 8.921 8.183 0.738 RESID 108 (S): N 114.479 114.479 114.710 -0.231 RESID 108 (S): HA 4.294 4.294 4.798 -0.504 RESID 108 (S): C 172.040 172.040 173.664 -1.624 RESID 108 (S): CA 55.336 55.336 57.830 -2.494 RESID 108 (S): H 8.197 8.197 8.150 0.047 RESID 109 (K): N 123.374 123.374 123.108 0.266 RESID 109 (K): HA 4.198 4.198 4.632 -0.434 RESID 109 (K): C 173.967 173.967 175.531 -1.564 RESID 109 (K): CA 53.730 53.730 55.983 -2.253 RESID 109 (K): CB 30.137 30.137 32.860 -2.723 RESID 109 (K): H 8.306 8.306 8.529 -0.223 RESID 110 (R): N 134.189 134.189 122.180 12.009 RESID 110 (R): HA 4.542 4.542 4.757 -0.215 RESID 110 (R): C 173.119 173.119 174.204 -1.085 RESID 110 (R): CA 52.474 52.474 55.524 -3.050 RESID 110 (R): CB 32.296 32.296 32.289 0.007 RESID 111 (D): N 123.210 123.210 120.480 2.730 RESID 111 (D): HA 4.519 4.519 4.637 -0.118 RESID 111 (D): C 174.187 174.187 174.585 -0.398 RESID 111 (D): CA 52.307 52.307 54.035 -1.728 RESID 111 (D): CB 40.206 40.206 42.088 -1.882 RESID 111 (D): H 8.523 8.523 8.447 0.076 RESID 112 (M): HA 4.330 4.330 4.990 -0.660 RESID 112 (M): CA 53.074 53.074 54.951 -1.877 RESID 112 (M): CB 30.057 30.057 35.442 -5.385 RESID 113 (A): N 124.061 124.061 125.973 -1.912 RESID 113 (A): HA 4.229 4.229 5.154 -0.925 RESID 113 (A): C 175.243 175.243 175.647 -0.404 RESID 113 (A): CA 49.967 49.967 51.776 -1.809 RESID 113 (A): CB 16.436 16.436 19.872 -3.436 RESID 113 (A): H 8.214 8.214 8.609 -0.395 RESID 114 (S): N 114.286 114.286 115.941 -1.655 RESID 114 (S): HA 4.376 4.376 4.618 -0.242 RESID 114 (S): CA 55.596 55.596 58.296 -2.700 RESID 114 (S): CB 61.009 61.009 64.938 -3.929 RESID 114 (S): H 8.124 8.124 8.388 -0.264 RESID 119 (R): N 122.813 122.813 123.026 -0.213 RESID 119 (R): HA 4.294 4.294 4.554 -0.260 RESID 119 (R): C 173.654 173.654 174.377 -0.723 RESID 119 (R): CA 53.701 53.701 56.145 -2.444 RESID 119 (R): CB 28.140 28.140 29.954 -1.815 RESID 119 (R): H 8.246 8.246 7.630 0.616 RESID 120 (I): N 121.624 121.624 121.717 -0.093 RESID 120 (I): HA 4.099 4.099 4.556 -0.457 RESID 120 (I): C 173.651 173.651 175.799 -2.148 RESID 120 (I): CA 58.593 58.593 61.181 -2.587 RESID 120 (I): CB 36.091 36.091 40.218 -4.127 RESID 120 (I): H 8.084 8.084 8.151 -0.067 RESID 121 (S): N 119.953 119.953 118.002 1.951 RESID 121 (S): HA 4.378 4.378 5.099 -0.721 RESID 121 (S): C 170.780 170.780 173.024 -2.244 RESID 121 (S): CA 55.506 55.506 57.852 -2.345 RESID 121 (S): CB 61.571 61.571 64.647 -3.076 RESID 121 (S): H 8.300 8.300 8.718 -0.418 RESID 123 (A): N 119.892 119.892 121.881 -1.989 RESID 123 (A): HA 4.102 4.102 4.511 -0.409 RESID 123 (A): CA 58.473 58.473 52.616 5.857 RESID 123 (A): H 8.305 8.305 8.505 -0.200 RESID 124 (S): N 122.264 122.264 113.191 9.073 RESID 124 (S): HA 4.384 4.384 4.711 -0.327 RESID 124 (S): CA 55.632 55.632 57.839 -2.207 RESID 124 (S): CB 60.925 60.925 65.337 -4.412 RESID 124 (S): H 8.353 8.353 7.901 0.452 RESID 125 (V): N 121.433 121.433 122.312 -0.879 RESID 125 (V): HA 4.073 4.073 4.282 -0.209 RESID 125 (V): C 173.240 173.240 174.604 -1.364 RESID 125 (V): CA 59.588 59.588 63.248 -3.660 RESID 125 (V): CB 30.198 30.198 32.299 -2.101 RESID 125 (V): H 8.014 8.014 8.454 -0.440 RESID 126 (A): N 127.185 127.185 129.656 -2.471 RESID 126 (A): HA 4.278 4.278 4.729 -0.451 RESID 126 (A): C 175.118 175.118 177.004 -1.886 RESID 126 (A): CA 49.919 49.919 52.244 -2.325 RESID 126 (A): CB 16.532 16.532 19.629 -3.097 RESID 126 (A): H 8.277 8.277 8.165 0.112 RESID 127 (S): N 115.148 115.148 117.170 -2.022 RESID 127 (S): HA 4.420 4.420 4.499 -0.079 RESID 127 (S): C 172.168 172.168 174.558 -2.390 RESID 127 (S): CA 55.770 55.770 58.239 -2.470 RESID 127 (S): CB 58.992 58.992 63.629 -4.637 RESID 127 (S): H 8.249 8.249 8.656 -0.407 RESID 128 (T): N 115.498 115.498 116.559 -1.061 RESID 128 (T): C 171.392 171.392 174.441 -3.049 RESID 128 (T): CA 59.083 59.083 61.261 -2.178 RESID 128 (T): H 8.050 8.050 7.979 0.071 RESID 129 (A): N 126.543 126.543 129.319 -2.776 RESID 129 (A): HA 4.236 4.236 4.492 -0.256 RESID 129 (A): C 174.650 174.650 177.197 -2.547 RESID 129 (A): CA 49.794 49.794 51.937 -2.143 RESID 129 (A): CB 16.538 16.538 19.643 -3.105 RESID 129 (A): H 8.160 8.160 8.465 -0.305 RESID 130 (I): N 120.371 120.371 116.285 4.086 RESID 130 (I): HA 4.099 4.099 5.114 -1.015 RESID 130 (I): C 173.651 173.651 175.626 -1.975 RESID 130 (I): CA 58.513 58.513 60.065 -1.552 RESID 130 (I): CB 36.091 36.091 40.620 -4.529 RESID 130 (I): H 8.043 8.043 8.774 -0.731 N HA C CA CB H RESID 5 (V): 0.037 -0.357 -1.820 -2.629 -3.189 -0.242 RESID 6 (L): 1.658 -0.831 -0.975 -1.728 -5.140 -0.423 RESID 7 (A): 1.588 -1.017 -0.671 -1.550 -5.085 -0.462 RESID 8 (S): 3.416 -0.691 -0.652 -1.817 -4.095 -0.637 RESID 9 (Q): 3.719 -0.839 -0.302 -0.866 -4.537 -0.535 RESID 10 (A): 0.653 -0.353 -0.263 -1.746 -3.507 -0.321 RESID 11 (L): -2.952 -0.812 -0.882 -1.993 -5.238 -0.503 RESID 12 (S): -2.157 ----- -1.196 -2.261 -8.780 -0.409 RESID 13 (Q): 1.046 -0.645 ----- -1.057 ----- -0.372 RESID 14 (G): -1.238 ----- ----- -2.202 ----- -0.287 RESID 15 (S): 0.061 -0.783 ----- -1.386 -6.694 -0.167 RESID 16 (E): -2.006 0.044 ----- -4.035 6.639 -0.304 RESID 17 (P): ----- ----- ----- 2.994 ----- ----- RESID 22 (A): -0.705 -0.383 ----- -2.111 -2.139 -0.305 RESID 23 (N): -1.825 -0.174 -1.863 -1.787 -4.218 -0.111 RESID 24 (D): 0.282 -0.235 ----- -3.029 -2.769 -0.202 RESID 25 (T): -1.627 0.505 ----- -2.733 -3.296 0.204 RESID 26 (I): 4.715 -0.010 -2.460 -2.078 -2.680 0.254 RESID 27 (I): 2.843 -0.177 -2.538 -1.968 -3.969 1.269 RESID 28 (L): 2.826 -0.216 -2.778 -3.859 -6.180 0.827 RESID 29 (R): 1.787 0.079 -3.179 -2.449 -2.744 0.481 RESID 30 (N): -1.019 -0.046 -1.998 -2.425 -2.096 -0.557 RESID 31 (L): -1.369 -0.362 -0.441 -3.370 -3.067 -0.149 RESID 32 (N): 7.411 -0.654 ----- -1.810 -3.722 2.235 RESID 33 (P): ----- -0.067 ----- -3.632 -2.027 ----- RESID 34 (H): -3.713 -0.338 ----- -1.791 -4.236 0.287 RESID 35 (S): 1.077 0.266 ----- ----- -3.732 0.533 RESID 36 (T): 1.973 -0.059 ----- -3.624 -1.361 0.353 RESID 37 (M): 0.441 -0.242 ----- -2.252 -2.851 0.075 RESID 38 (D): -4.771 -0.117 ----- -3.016 -2.015 -0.558 RESID 39 (S): 4.219 0.037 -1.251 -2.350 -1.524 0.339 RESID 40 (I): 4.459 -0.425 -2.585 -0.971 -2.791 0.629 RESID 41 (L): -2.826 -0.031 -0.927 -2.846 -2.940 0.884 RESID 42 (G): 0.764 ----- -1.551 -2.235 ----- -0.149 RESID 43 (A): -0.907 0.092 -2.487 -3.071 -1.972 0.199 RESID 44 (L): -4.680 0.013 -4.652 -1.814 -0.175 -0.071 RESID 45 (A): -0.768 0.331 ----- -3.263 -1.901 -0.565 RESID 46 (P): ----- -0.175 ----- -2.841 -3.321 ----- RESID 47 (Y): -2.458 -0.030 ----- -2.286 -0.190 0.711 RESID 48 (A): 0.300 -0.274 -3.627 -1.740 -2.124 0.821 RESID 49 (V): 1.693 -0.502 -2.155 -1.891 -3.178 -0.114 RESID 50 (L): 5.967 -0.313 -2.538 -3.340 -1.154 0.308 RESID 51 (S): 1.679 -0.130 -2.125 -3.685 -1.924 0.335 RESID 52 (S): 1.075 0.071 -2.705 -2.384 -2.963 0.497 RESID 53 (S): -2.396 0.018 ----- -2.516 -2.902 -0.392 RESID 54 (N): -2.448 0.255 -4.814 -3.238 -0.259 0.078 RESID 55 (V): -3.781 0.473 -3.489 -3.087 0.966 0.138 RESID 56 (R): -4.072 0.302 -3.095 -2.193 0.380 0.857 RESID 57 (V): -1.630 -0.004 -2.872 -3.878 -1.907 0.619 RESID 58 (I): -2.145 0.073 -2.411 -2.636 -2.702 -0.642 RESID 59 (K): 0.430 -0.105 -2.646 -2.382 -1.651 0.493 RESID 60 (D): 0.925 -0.038 -2.644 -4.008 -1.906 -0.148 RESID 61 (K): 0.708 -0.286 -2.657 -2.075 -2.777 0.117 RESID 62 (Q): -1.875 0.109 -2.236 -2.640 -2.637 0.150 RESID 63 (T): -2.817 -0.243 ----- -1.139 -2.670 -0.348 RESID 64 (Q): -5.071 -0.801 -2.761 -0.136 -4.648 -0.218 RESID 65 (L): 0.070 -0.304 -1.530 -1.832 -5.581 0.144 RESID 66 (N): -1.123 0.379 -4.246 -4.079 -2.435 0.548 RESID 67 (R): -3.951 -0.192 ----- -3.194 -2.438 -0.013 RESID 68 (G): 0.342 ----- ----- -2.574 ----- 0.811 RESID 69 (F): -0.791 0.112 -2.586 -3.022 -1.374 -0.515 RESID 70 (A): 0.093 0.399 -3.021 -3.561 -1.094 0.670 RESID 71 (F): -0.017 -0.043 -2.118 -3.369 -4.321 0.963 RESID 72 (I): 3.213 0.237 ----- -3.465 -5.494 0.480 RESID 73 (Q): 0.498 0.727 ----- -3.019 -1.822 0.748 RESID 74 (L): 6.243 0.003 ----- -2.857 0.552 0.300 RESID 75 (S): ----- -0.164 ----- -3.958 -3.062 ----- RESID 76 (T): -2.849 -0.019 -1.650 -2.050 -2.773 -0.167 RESID 77 (I): -1.248 0.193 -1.987 -4.055 -2.237 0.159 RESID 78 (E): 1.746 -0.061 -2.470 -2.769 -1.845 -0.360 RESID 79 (A): 1.215 -0.281 -3.207 -2.104 -2.994 0.785 RESID 80 (A): -3.161 -0.013 -1.586 -2.035 -3.767 0.140 RESID 81 (Q): -1.868 -0.012 ----- -2.641 -2.688 -0.457 RESID 82 (L): -0.628 0.060 -3.653 -2.892 -2.802 0.189 RESID 83 (L): -0.053 -0.286 -2.989 -2.079 -2.626 0.683 RESID 84 (Q): -2.402 -0.158 -1.166 -1.951 -2.989 -0.230 RESID 85 (I): 0.108 -0.181 ----- -2.040 -2.572 0.036 RESID 86 (L): -4.134 -0.237 -1.369 -3.324 -2.180 0.128 RESID 87 (Q): -1.516 -0.016 -2.550 -2.092 -2.520 0.677 RESID 88 (A): 0.505 -0.113 -2.290 -3.263 -3.684 -0.346 RESID 89 (L): 2.329 -0.805 1.199 -1.547 -3.756 -0.654 RESID 90 (H): 2.570 -0.522 ----- -2.935 -3.543 -0.067 RESID 91 (P): ----- -0.430 ----- -0.963 -2.784 ----- RESID 92 (P): ----- 0.274 ----- -3.757 -1.855 ----- RESID 93 (L): 1.065 -0.647 ----- -0.903 -5.331 0.954 RESID 94 (T): ----- 0.515 ----- -4.616 0.113 ----- RESID 95 (I): -4.486 0.231 ----- -3.873 -1.270 -0.177 RESID 96 (D): 2.388 0.008 ----- -2.109 -3.250 0.967 RESID 97 (G): -0.858 ----- -3.303 -2.211 ----- 0.867 RESID 98 (K): -0.921 -0.041 -2.507 -4.773 -2.899 -0.634 RESID 99 (T): 4.482 -0.267 -1.725 -0.632 -4.882 0.240 RESID 100 (I): 5.372 0.206 -3.364 -4.775 -2.450 0.094 RESID 101 (N): -2.272 0.165 -4.484 -3.168 -1.046 -0.626 RESID 102 (V): 4.002 0.545 -0.105 -3.073 -2.099 0.214 RESID 103 (E): 0.240 -0.038 ----- -4.083 -0.899 0.220 RESID 104 (F): 5.221 0.147 -0.773 -0.154 -3.506 0.199 RESID 105 (A): 4.300 -0.205 -2.612 -3.119 -1.990 -0.077 RESID 106 (K): -0.879 -0.532 -1.290 -1.886 -4.080 0.778 RESID 107 (G): 4.581 ----- -1.946 -2.033 ----- 0.738 RESID 108 (S): -0.231 -0.504 -1.624 -2.494 ----- 0.047 RESID 109 (K): 0.266 -0.434 -1.564 -2.253 -2.723 -0.223 RESID 110 (R): 12.009 -0.215 -1.085 -3.050 0.007 ----- RESID 111 (D): 2.730 -0.118 -0.398 -1.728 -1.882 0.076 RESID 112 (M): ----- -0.660 ----- -1.877 -5.385 ----- RESID 113 (A): -1.912 -0.925 -0.404 -1.809 -3.436 -0.395 RESID 114 (S): -1.655 -0.242 ----- -2.700 -3.929 -0.264 RESID 119 (R): -0.213 -0.260 -0.723 -2.444 -1.815 0.616 RESID 120 (I): -0.093 -0.457 -2.148 -2.587 -4.127 -0.067 RESID 121 (S): 1.951 -0.721 -2.244 -2.345 -3.076 -0.418 RESID 123 (A): -1.989 -0.409 ----- 5.857 ----- -0.200 RESID 124 (S): 9.073 -0.327 ----- -2.207 -4.412 0.452 RESID 125 (V): -0.879 -0.209 -1.364 -3.660 -2.101 -0.440 RESID 126 (A): -2.471 -0.451 -1.886 -2.325 -3.097 0.112 RESID 127 (S): -2.022 -0.079 -2.390 -2.470 -4.637 -0.407 RESID 128 (T): -1.061 ----- -3.049 -2.178 ----- 0.071 RESID 129 (A): -2.776 -0.256 -2.547 -2.143 -3.105 -0.305 RESID 130 (I): 4.086 -1.015 -1.975 -1.552 -4.529 -0.731 DATA CS_STAT_INFO N RMS: 3.002 ppm Count: 110 Average Difference: -0.274 +/- 3.003 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 109 Average Difference: 0.172 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 2.359 ppm Count: 78 Average Difference: 2.088 +/- 1.105 ppm DATA CS_STAT_INFO CA RMS: 2.730 ppm Count: 117 Average Difference: 2.404 +/- 1.299 ppm DATA CS_STAT_INFO CB RMS: 3.316 ppm Count: 107 Average Difference: 2.786 +/- 1.806 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 109 Average Difference: -0.097 +/- 0.513 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.117 110.117 108.958 1.159 RESID 4 (G): C 171.413 171.413 173.011 -1.598 RESID 4 (G): CA 42.667 42.667 45.239 -2.572 RESID 4 (G): H 8.391 8.391 8.632 -0.241 RESID 5 (V): N 119.501 119.501 121.888 -2.387 RESID 5 (V): HA 4.018 4.018 4.498 -0.480 RESID 5 (V): C 173.738 173.738 174.479 -0.741 RESID 5 (V): CA 59.923 59.923 61.293 -1.370 RESID 5 (V): CB 30.111 30.111 33.043 -2.932 RESID 5 (V): H 7.951 7.951 8.032 -0.081 RESID 6 (L): N 125.484 125.484 129.978 -4.494 RESID 6 (L): HA 4.280 4.280 4.815 -0.535 RESID 6 (L): C 174.708 174.708 175.579 -0.871 RESID 6 (L): CA 52.535 52.535 55.296 -2.761 RESID 6 (L): CB 39.586 39.586 41.534 -1.948 RESID 6 (L): H 8.248 8.248 8.550 -0.302 RESID 7 (A): N 124.939 124.939 126.365 -1.426 RESID 7 (A): HA 4.234 4.234 4.704 -0.470 RESID 7 (A): C 174.865 174.865 175.779 -0.914 RESID 7 (A): CA 50.136 50.136 51.972 -1.836 RESID 7 (A): CB 16.500 16.500 20.803 -4.303 RESID 7 (A): H 8.241 8.241 8.230 0.011 RESID 8 (S): N 117.901 117.901 115.151 2.750 RESID 8 (S): HA 4.377 4.377 4.999 -0.622 RESID 8 (S): C 172.221 172.221 172.658 -0.437 RESID 8 (S): CA 56.008 56.008 58.082 -2.074 RESID 8 (S): CB 61.008 61.008 64.137 -3.129 RESID 8 (S): H 8.347 8.347 8.735 -0.388 RESID 9 (Q): N 122.019 122.019 120.978 1.041 RESID 9 (Q): HA 4.302 4.302 5.034 -0.732 RESID 9 (Q): C 173.160 173.160 173.585 -0.425 RESID 9 (Q): CA 53.470 53.470 54.968 -1.498 RESID 9 (Q): CB 26.663 26.663 31.231 -4.568 RESID 9 (Q): H 8.240 8.240 8.690 -0.450 RESID 10 (A): N 124.490 124.490 124.336 0.154 RESID 10 (A): HA 4.238 4.238 5.058 -0.820 RESID 10 (A): C 175.142 175.142 175.493 -0.351 RESID 10 (A): CA 50.121 50.121 51.572 -1.451 RESID 10 (A): CB 16.322 16.322 20.214 -3.892 RESID 10 (A): H 8.132 8.132 8.617 -0.485 RESID 11 (L): N 120.785 120.785 120.918 -0.133 RESID 11 (L): HA 4.278 4.278 5.336 -1.058 RESID 11 (L): C 174.929 174.929 175.589 -0.660 RESID 11 (L): CA 52.612 52.612 54.020 -1.407 RESID 11 (L): CB 39.647 39.647 44.755 -5.108 RESID 11 (L): H 8.088 8.088 8.627 -0.539 RESID 12 (S): N 116.121 116.121 116.068 0.053 RESID 12 (S): C 171.977 171.977 172.608 -0.631 RESID 12 (S): CA 55.621 55.621 57.843 -2.222 RESID 12 (S): CB 56.041 56.041 65.507 -9.466 RESID 12 (S): H 8.170 8.170 8.957 -0.787 RESID 13 (Q): N 122.139 122.139 119.364 2.775 RESID 13 (Q): HA 4.312 4.312 5.114 -0.802 RESID 13 (Q): CA 54.059 54.059 54.586 -0.527 RESID 13 (Q): H 8.368 8.368 8.823 -0.455 RESID 14 (G): N 109.259 109.259 109.390 -0.131 RESID 14 (G): CA 42.970 42.970 44.582 -1.612 RESID 14 (G): H 8.378 8.378 9.060 -0.682 RESID 15 (S): N 115.486 115.486 113.811 1.675 RESID 15 (S): HA 4.378 4.378 4.912 -0.534 RESID 15 (S): CA 55.853 55.853 57.783 -1.930 RESID 15 (S): CB 59.406 59.406 66.464 -7.058 RESID 15 (S): H 8.085 8.085 8.595 -0.510 RESID 16 (E): N 120.501 120.501 121.153 -0.652 RESID 16 (E): HA 4.664 4.664 4.630 0.034 RESID 16 (E): CA 50.628 50.628 54.984 -4.356 RESID 16 (E): CB 36.442 36.442 29.892 6.550 RESID 16 (E): H 8.376 8.376 8.626 -0.250 RESID 17 (P): CA 65.700 65.700 62.736 2.963 RESID 22 (A): N 124.130 124.130 123.808 0.322 RESID 22 (A): HA 4.178 4.178 4.614 -0.436 RESID 22 (A): CA 49.746 49.746 51.773 -2.027 RESID 22 (A): CB 16.789 16.789 20.919 -4.130 RESID 22 (A): H 8.096 8.096 8.314 -0.218 RESID 23 (N): N 117.516 117.516 119.644 -2.128 RESID 23 (N): HA 4.672 4.672 4.831 -0.159 RESID 23 (N): C 171.179 171.179 172.708 -1.529 RESID 23 (N): CA 50.084 50.084 53.023 -2.939 RESID 23 (N): CB 36.737 36.737 41.022 -4.285 RESID 23 (N): H 8.037 8.037 8.361 -0.324 RESID 24 (D): N 118.387 118.387 119.876 -1.489 RESID 24 (D): HA 4.676 4.676 4.954 -0.278 RESID 24 (D): CA 50.660 50.660 54.039 -3.379 RESID 24 (D): CB 40.670 40.670 43.827 -3.157 RESID 24 (D): H 8.198 8.198 8.599 -0.401 RESID 25 (T): N 114.224 114.224 118.066 -3.842 RESID 25 (T): HA 5.275 5.275 4.956 0.319 RESID 25 (T): CA 59.162 59.162 62.395 -3.233 RESID 25 (T): CB 68.849 68.849 72.421 -3.572 RESID 25 (T): H 8.090 8.090 8.344 -0.254 RESID 26 (I): N 126.637 126.637 126.033 0.604 RESID 26 (I): HA 4.650 4.650 4.609 0.041 RESID 26 (I): C 171.500 171.500 174.550 -3.050 RESID 26 (I): CA 56.930 56.930 61.895 -4.965 RESID 26 (I): CB 38.159 38.159 39.847 -1.688 RESID 26 (I): H 9.314 9.314 8.497 0.817 RESID 27 (I): N 126.764 126.764 125.665 1.099 RESID 27 (I): HA 4.955 4.955 5.050 -0.095 RESID 27 (I): C 171.462 171.462 174.096 -2.634 RESID 27 (I): CA 56.909 56.909 59.366 -2.457 RESID 27 (I): CB 38.397 38.397 42.031 -3.634 RESID 27 (I): H 9.280 9.280 8.655 0.625 RESID 28 (L): N 125.666 125.666 128.797 -3.131 RESID 28 (L): HA 4.858 4.858 4.957 -0.099 RESID 28 (L): C 172.714 172.714 176.607 -3.893 RESID 28 (L): CA 50.153 50.153 53.259 -3.106 RESID 28 (L): CB 39.943 39.943 41.871 -1.928 RESID 28 (L): H 8.791 8.791 8.712 0.079 RESID 29 (R): N 119.656 119.656 119.354 0.302 RESID 29 (R): HA 5.023 5.023 4.796 0.227 RESID 29 (R): C 172.927 172.927 176.270 -3.343 RESID 29 (R): CA 51.933 51.933 54.573 -2.640 RESID 29 (R): CB 31.298 31.298 33.610 -2.312 RESID 29 (R): H 8.742 8.742 7.876 0.866 RESID 30 (N): N 115.104 115.104 116.096 -0.992 RESID 30 (N): HA 4.319 4.319 4.370 -0.051 RESID 30 (N): C 172.025 172.025 174.274 -2.249 RESID 30 (N): CA 51.550 51.550 54.113 -2.563 RESID 30 (N): CB 35.656 35.656 37.830 -2.174 RESID 30 (N): H 8.292 8.292 8.850 -0.558 RESID 31 (L): N 113.394 113.394 116.525 -3.131 RESID 31 (L): HA 3.915 3.915 4.298 -0.383 RESID 31 (L): C 175.815 175.815 176.437 -0.622 RESID 31 (L): CA 52.148 52.148 55.645 -3.497 RESID 31 (L): CB 39.876 39.876 42.759 -2.883 RESID 31 (L): H 7.602 7.602 7.710 -0.108 RESID 32 (N): N 123.357 123.357 114.855 8.502 RESID 32 (N): HA 4.476 4.476 5.040 -0.564 RESID 32 (N): CA 48.784 48.784 51.158 -2.374 RESID 32 (N): CB 36.284 36.284 40.302 -4.018 RESID 32 (N): H 9.816 9.816 8.158 1.658 RESID 33 (P): HA 4.339 4.339 4.450 -0.111 RESID 33 (P): CA 61.514 61.514 65.172 -3.658 RESID 33 (P): CB 30.320 30.320 31.914 -1.594 RESID 34 (H): N 111.187 111.187 114.183 -2.996 RESID 34 (H): HA 4.402 4.402 4.680 -0.278 RESID 34 (H): CA 53.125 53.125 55.718 -2.593 RESID 34 (H): CB 25.760 25.760 29.517 -3.757 RESID 34 (H): H 8.856 8.856 8.368 0.488 RESID 35 (S): N 118.219 118.219 117.817 0.402 RESID 35 (S): HA 4.718 4.718 4.404 0.314 RESID 35 (S): CB 60.222 60.222 63.910 -3.688 RESID 35 (S): H 8.262 8.262 7.929 0.333 RESID 36 (T): N 114.157 114.157 113.745 0.412 RESID 36 (T): HA 4.545 4.545 4.662 -0.117 RESID 36 (T): CA 56.508 56.508 60.316 -3.808 RESID 36 (T): CB 70.051 70.051 70.570 -0.519 RESID 36 (T): H 8.451 8.451 8.140 0.311 RESID 37 (M): N 119.815 119.815 118.164 1.651 RESID 37 (M): HA 3.943 3.943 4.324 -0.381 RESID 37 (M): CA 56.204 56.204 58.444 -2.240 RESID 37 (M): CB 28.959 28.959 32.350 -3.391 RESID 37 (M): H 8.928 8.928 8.582 0.346 RESID 38 (D): N 115.357 115.357 119.530 -4.173 RESID 38 (D): HA 4.301 4.301 4.381 -0.080 RESID 38 (D): CA 54.750 54.750 58.033 -3.283 RESID 38 (D): CB 37.934 37.934 39.702 -1.768 RESID 38 (D): H 8.096 8.096 8.600 -0.504 RESID 39 (S): N 118.933 118.933 114.922 4.011 RESID 39 (S): HA 4.253 4.253 4.149 0.104 RESID 39 (S): C 174.818 174.818 176.214 -1.396 RESID 39 (S): CA 58.767 58.767 61.685 -2.918 RESID 39 (S): CB 61.631 61.631 63.152 -1.521 RESID 39 (S): H 8.088 8.088 8.131 -0.043 RESID 40 (I): N 124.376 124.376 120.816 3.560 RESID 40 (I): HA 3.538 3.538 3.773 -0.235 RESID 40 (I): C 174.358 174.358 177.504 -3.146 RESID 40 (I): CA 62.936 62.936 64.599 -1.663 RESID 40 (I): CB 35.725 35.725 37.970 -2.245 RESID 40 (I): H 8.009 8.009 7.578 0.431 RESID 41 (L): N 117.914 117.914 120.469 -2.555 RESID 41 (L): HA 3.818 3.818 3.882 -0.064 RESID 41 (L): C 178.292 178.292 179.165 -0.873 RESID 41 (L): CA 55.496 55.496 58.190 -2.694 RESID 41 (L): CB 38.574 38.574 41.154 -2.580 RESID 41 (L): H 8.574 8.574 7.796 0.778 RESID 42 (G): N 105.053 105.053 105.682 -0.629 RESID 42 (G): C 173.318 173.318 174.673 -1.355 RESID 42 (G): CA 44.283 44.283 46.868 -2.585 RESID 42 (G): H 8.207 8.207 8.510 -0.303 RESID 43 (A): N 122.411 122.411 122.725 -0.314 RESID 43 (A): HA 4.245 4.245 4.276 -0.031 RESID 43 (A): C 176.200 176.200 177.955 -1.755 RESID 43 (A): CA 51.148 51.148 54.135 -2.987 RESID 43 (A): CB 17.381 17.381 19.639 -2.258 RESID 43 (A): H 7.571 7.571 7.612 -0.041 RESID 44 (L): N 113.121 113.121 116.501 -3.380 RESID 44 (L): HA 4.514 4.514 4.780 -0.266 RESID 44 (L): C 174.187 174.187 178.997 -4.810 RESID 44 (L): CA 52.247 52.247 53.814 -1.567 RESID 44 (L): CB 40.210 40.210 41.084 -0.874 RESID 44 (L): H 7.533 7.533 7.582 -0.049 RESID 45 (A): N 123.574 123.574 124.578 -1.004 RESID 45 (A): HA 4.313 4.313 4.028 0.285 RESID 45 (A): CA 53.187 53.187 56.620 -3.433 RESID 45 (A): CB 14.134 14.134 16.150 -2.016 RESID 45 (A): H 7.398 7.398 8.630 -1.232 RESID 46 (P): HA 4.043 4.043 4.239 -0.196 RESID 46 (P): CA 61.784 61.784 64.138 -2.354 RESID 46 (P): CB 27.999 27.999 31.340 -3.341 RESID 47 (Y): N 114.404 114.404 117.832 -3.428 RESID 47 (Y): HA 4.527 4.527 4.751 -0.224 RESID 47 (Y): CA 54.406 54.406 56.112 -1.706 RESID 47 (Y): CB 37.537 37.537 38.344 -0.807 RESID 47 (Y): H 7.897 7.897 7.808 0.089 RESID 48 (A): N 119.845 119.845 120.790 -0.945 RESID 48 (A): HA 4.360 4.360 4.640 -0.280 RESID 48 (A): C 171.938 171.938 175.691 -3.753 RESID 48 (A): CA 49.129 49.129 50.791 -1.662 RESID 48 (A): CB 19.614 19.614 21.512 -1.898 RESID 48 (A): H 8.083 8.083 7.268 0.815 RESID 49 (V): N 122.528 122.528 120.939 1.589 RESID 49 (V): HA 3.904 3.904 4.402 -0.498 RESID 49 (V): C 172.490 172.490 174.555 -2.065 RESID 49 (V): CA 60.373 60.373 61.901 -1.528 RESID 49 (V): CB 28.257 28.257 31.226 -2.969 RESID 49 (V): H 8.414 8.414 8.476 -0.062 RESID 50 (L): N 127.924 127.924 123.884 4.040 RESID 50 (L): HA 4.650 4.650 4.948 -0.298 RESID 50 (L): C 172.488 172.488 175.355 -2.867 RESID 50 (L): CA 50.523 50.523 53.915 -3.392 RESID 50 (L): CB 42.647 42.647 42.946 -0.298 RESID 50 (L): H 7.904 7.904 7.798 0.106 RESID 51 (S): N 114.999 114.999 113.069 1.930 RESID 51 (S): HA 4.783 4.783 4.787 -0.004 RESID 51 (S): C 172.827 172.827 174.306 -1.479 RESID 51 (S): CA 53.708 53.708 57.775 -4.067 RESID 51 (S): CB 63.424 63.424 65.198 -1.774 RESID 51 (S): H 8.623 8.623 8.166 0.457 RESID 52 (S): N 118.355 118.355 116.851 1.504 RESID 52 (S): HA 4.301 4.301 4.346 -0.045 RESID 52 (S): C 173.242 173.242 175.732 -2.490 RESID 52 (S): CA 58.709 58.709 60.399 -1.690 RESID 52 (S): CB 59.826 59.826 63.102 -3.276 RESID 52 (S): H 9.117 9.117 8.574 0.543 RESID 53 (S): N 114.926 114.926 115.120 -0.194 RESID 53 (S): HA 4.292 4.292 4.309 -0.017 RESID 53 (S): CA 57.882 57.882 60.460 -2.578 RESID 53 (S): CB 60.220 60.220 63.295 -3.075 RESID 53 (S): H 8.014 8.014 7.979 0.035 RESID 54 (N): N 116.432 116.432 118.793 -2.361 RESID 54 (N): HA 4.914 4.914 4.555 0.359 RESID 54 (N): C 170.744 170.744 176.135 -5.391 RESID 54 (N): CA 52.054 52.054 55.416 -3.362 RESID 54 (N): CB 38.952 38.952 39.073 -0.121 RESID 54 (N): H 7.996 7.996 7.944 0.052 RESID 55 (V): N 118.877 118.877 122.617 -3.740 RESID 55 (V): HA 4.891 4.891 4.379 0.512 RESID 55 (V): C 171.238 171.238 174.810 -3.572 RESID 55 (V): CA 58.709 58.709 61.558 -2.849 RESID 55 (V): CB 31.652 31.652 30.381 1.271 RESID 55 (V): H 7.421 7.421 7.380 0.041 RESID 56 (R): N 125.757 125.757 129.690 -3.933 RESID 56 (R): HA 4.708 4.708 4.362 0.346 RESID 56 (R): C 172.321 172.321 175.029 -2.708 RESID 56 (R): CA 51.878 51.878 54.324 -2.446 RESID 56 (R): CB 30.211 30.211 29.562 0.649 RESID 56 (R): H 9.011 9.011 8.351 0.660 RESID 57 (V): N 125.646 125.646 128.219 -2.573 RESID 57 (V): HA 3.878 3.878 3.882 -0.004 RESID 57 (V): C 172.129 172.129 175.002 -2.873 RESID 57 (V): CA 59.043 59.043 61.696 -2.653 RESID 57 (V): CB 30.019 30.019 31.220 -1.200 RESID 57 (V): H 8.794 8.794 7.859 0.935 RESID 58 (I): N 127.547 127.547 129.181 -1.634 RESID 58 (I): HA 4.049 4.049 4.049 -0.000 RESID 58 (I): C 172.672 172.672 175.788 -3.116 RESID 58 (I): CA 57.246 57.246 60.481 -3.235 RESID 58 (I): CB 32.839 32.839 37.991 -5.152 RESID 58 (I): H 7.259 7.259 7.675 -0.416 RESID 59 (K): N 127.231 127.231 121.428 5.803 RESID 59 (K): HA 4.532 4.532 4.602 -0.070 RESID 59 (K): C 173.119 173.119 175.080 -1.961 RESID 59 (K): CA 52.444 52.444 54.612 -2.168 RESID 59 (K): CB 32.374 32.374 35.867 -3.494 RESID 59 (K): H 8.571 8.571 8.017 0.554 RESID 60 (D): N 123.232 123.232 124.058 -0.826 RESID 60 (D): HA 4.496 4.496 4.552 -0.056 RESID 60 (D): C 174.118 174.118 176.319 -2.201 RESID 60 (D): CA 50.786 50.786 54.151 -3.365 RESID 60 (D): CB 40.058 40.058 41.757 -1.698 RESID 60 (D): H 8.527 8.527 8.682 -0.155 RESID 61 (K): N 125.977 125.977 125.197 0.780 RESID 61 (K): HA 3.918 3.918 4.223 -0.305 RESID 61 (K): C 174.696 174.696 177.500 -2.804 RESID 61 (K): CA 56.017 56.017 57.849 -1.831 RESID 61 (K): CB 29.813 29.813 32.611 -2.798 RESID 61 (K): H 8.770 8.770 8.581 0.189 RESID 62 (Q): N 116.732 116.732 118.205 -1.473 RESID 62 (Q): HA 4.252 4.252 4.151 0.101 RESID 62 (Q): C 174.793 174.793 176.850 -2.057 RESID 62 (Q): CA 55.001 55.001 57.809 -2.808 RESID 62 (Q): CB 26.516 26.516 29.220 -2.704 RESID 62 (Q): H 8.538 8.538 8.796 -0.258 RESID 63 (T): N 108.519 108.519 110.283 -1.764 RESID 63 (T): HA 4.265 4.265 4.355 -0.090 RESID 63 (T): CA 59.302 59.302 60.331 -1.029 RESID 63 (T): CB 67.891 67.891 71.028 -3.137 RESID 63 (T): H 7.882 7.882 8.011 -0.129 RESID 64 (Q): N 113.890 113.890 118.749 -4.859 RESID 64 (Q): HA 3.829 3.829 4.630 -0.801 RESID 64 (Q): C 172.129 172.129 174.427 -2.298 RESID 64 (Q): CA 54.560 54.560 54.769 -0.209 RESID 64 (Q): CB 23.812 23.812 27.826 -4.014 RESID 64 (Q): H 8.188 8.188 8.419 -0.231 RESID 65 (L): N 119.516 119.516 119.036 0.480 RESID 65 (L): HA 4.463 4.463 4.886 -0.423 RESID 65 (L): C 174.174 174.174 175.752 -1.578 RESID 65 (L): CA 51.024 51.024 53.062 -2.038 RESID 65 (L): CB 39.608 39.608 45.558 -5.950 RESID 65 (L): H 7.682 7.682 7.513 0.169 RESID 66 (N): N 117.776 117.776 119.348 -1.572 RESID 66 (N): HA 4.958 4.958 4.879 0.079 RESID 66 (N): C 171.913 171.913 175.874 -3.961 RESID 66 (N): CA 50.440 50.440 52.660 -2.220 RESID 66 (N): CB 36.771 36.771 39.159 -2.388 RESID 66 (N): H 8.771 8.771 8.683 0.088 RESID 67 (R): N 117.508 117.508 118.813 -1.305 RESID 67 (R): HA 4.193 4.193 4.552 -0.359 RESID 67 (R): CA 53.615 53.615 55.337 -1.722 RESID 67 (R): CB 28.137 28.137 30.043 -1.906 RESID 67 (R): H 8.313 8.313 8.393 -0.080 RESID 68 (G): N 107.904 107.904 108.966 -1.062 RESID 68 (G): CA 42.842 42.842 46.274 -3.432 RESID 68 (G): H 9.437 9.437 9.138 0.299 RESID 69 (F): N 113.804 113.804 114.593 -0.789 RESID 69 (F): HA 5.754 5.754 5.561 0.193 RESID 69 (F): C 170.151 170.151 172.767 -2.616 RESID 69 (F): CA 51.625 51.625 54.400 -2.775 RESID 69 (F): CB 39.587 39.587 41.300 -1.712 RESID 69 (F): H 6.750 6.750 7.449 -0.699 RESID 70 (A): N 118.965 118.965 118.519 0.446 RESID 70 (A): HA 4.807 4.807 3.815 0.992 RESID 70 (A): C 171.693 171.693 174.575 -2.882 RESID 70 (A): CA 47.155 47.155 50.728 -3.573 RESID 70 (A): CB 21.153 21.153 22.063 -0.910 RESID 70 (A): H 8.526 8.526 7.773 0.753 RESID 71 (F): N 117.469 117.469 117.614 -0.145 RESID 71 (F): HA 5.537 5.537 5.608 -0.071 RESID 71 (F): C 172.630 172.630 174.253 -1.623 RESID 71 (F): CA 52.609 52.609 55.268 -2.659 RESID 71 (F): CB 39.675 39.675 44.438 -4.763 RESID 71 (F): H 8.824 8.824 8.144 0.680 RESID 72 (I): N 122.867 122.867 120.583 2.284 RESID 72 (I): HA 5.022 5.022 4.758 0.264 RESID 72 (I): CA 56.881 56.881 60.556 -3.675 RESID 72 (I): CB 37.031 37.031 41.998 -4.967 RESID 72 (I): H 9.555 9.555 8.766 0.789 RESID 73 (Q): N 128.422 128.422 127.950 0.472 RESID 73 (Q): HA 5.170 5.170 4.263 0.907 RESID 73 (Q): CA 52.252 52.252 55.972 -3.720 RESID 73 (Q): CB 28.291 28.291 28.977 -0.686 RESID 73 (Q): H 8.964 8.964 8.425 0.539 RESID 74 (L): N 126.707 126.707 125.457 1.250 RESID 74 (L): HA 4.789 4.789 4.594 0.195 RESID 74 (L): CA 50.617 50.617 53.474 -2.857 RESID 74 (L): CB 44.885 44.885 45.788 -0.903 RESID 74 (L): H 8.420 8.420 8.403 0.017 RESID 75 (S): HA 4.284 4.284 4.420 -0.136 RESID 75 (S): CA 55.390 55.390 57.813 -2.424 RESID 75 (S): CB 61.275 61.275 64.240 -2.965 RESID 76 (T): N 116.193 116.193 119.707 -3.514 RESID 76 (T): HA 3.994 3.994 4.095 -0.101 RESID 76 (T): C 174.630 174.630 176.567 -1.937 RESID 76 (T): CA 64.225 64.225 65.948 -1.723 RESID 76 (T): CB 66.003 66.003 68.488 -2.485 RESID 76 (T): H 8.614 8.614 8.737 -0.123 RESID 77 (I): N 120.400 120.400 120.375 0.025 RESID 77 (I): HA 3.911 3.911 3.776 0.135 RESID 77 (I): C 175.577 175.577 177.674 -2.097 RESID 77 (I): CA 61.264 61.264 64.312 -3.049 RESID 77 (I): CB 35.379 35.379 37.565 -2.186 RESID 77 (I): H 8.044 8.044 8.554 -0.510 RESID 78 (E): N 120.562 120.562 120.076 0.486 RESID 78 (E): HA 4.062 4.062 3.976 0.086 RESID 78 (E): C 176.596 176.596 178.641 -2.045 RESID 78 (E): CA 56.355 56.355 59.586 -3.231 RESID 78 (E): CB 27.668 27.668 29.102 -1.434 RESID 78 (E): H 7.548 7.548 8.303 -0.755 RESID 79 (A): N 122.789 122.789 121.874 0.915 RESID 79 (A): HA 3.923 3.923 3.949 -0.026 RESID 79 (A): C 175.736 175.736 179.059 -3.323 RESID 79 (A): CA 52.649 52.649 54.938 -2.289 RESID 79 (A): CB 15.305 15.305 18.123 -2.818 RESID 79 (A): H 9.279 9.279 8.401 0.878 RESID 80 (A): N 118.643 118.643 120.201 -1.558 RESID 80 (A): HA 4.001 4.001 3.618 0.383 RESID 80 (A): C 177.943 177.943 179.705 -1.762 RESID 80 (A): CA 52.521 52.521 54.596 -2.075 RESID 80 (A): CB 15.281 15.281 18.563 -3.282 RESID 80 (A): H 7.688 7.688 7.314 0.374 RESID 81 (Q): N 116.877 116.877 117.751 -0.874 RESID 81 (Q): HA 4.015 4.015 4.062 -0.047 RESID 81 (Q): CA 55.760 55.760 58.092 -2.332 RESID 81 (Q): CB 25.786 25.786 28.500 -2.714 RESID 81 (Q): H 7.593 7.593 8.162 -0.569 RESID 82 (L): N 119.946 119.946 120.635 -0.689 RESID 82 (L): HA 4.121 4.121 4.042 0.079 RESID 82 (L): C 175.358 175.358 178.883 -3.525 RESID 82 (L): CA 54.781 54.781 57.239 -2.458 RESID 82 (L): CB 38.240 38.240 40.995 -2.755 RESID 82 (L): H 8.258 8.258 7.777 0.481 RESID 83 (L): N 119.288 119.288 118.967 0.321 RESID 83 (L): HA 3.585 3.585 3.793 -0.208 RESID 83 (L): C 175.365 175.365 178.710 -3.345 RESID 83 (L): CA 56.142 56.142 57.883 -1.741 RESID 83 (L): CB 38.875 38.875 41.665 -2.790 RESID 83 (L): H 8.407 8.407 7.404 1.003 RESID 84 (Q): N 115.391 115.391 117.854 -2.463 RESID 84 (Q): HA 3.878 3.878 3.997 -0.119 RESID 84 (Q): C 176.472 176.472 178.918 -2.446 RESID 84 (Q): CA 56.142 56.142 58.637 -2.495 RESID 84 (Q): CB 25.733 25.733 28.502 -2.768 RESID 84 (Q): H 7.347 7.347 7.485 -0.138 RESID 85 (I): N 119.593 119.593 120.850 -1.257 RESID 85 (I): HA 3.607 3.607 3.632 -0.025 RESID 85 (I): CA 61.779 61.779 64.294 -2.515 RESID 85 (I): CB 35.948 35.948 37.734 -1.786 RESID 85 (I): H 7.650 7.650 7.606 0.044 RESID 86 (L): N 116.537 116.537 118.974 -2.437 RESID 86 (L): HA 3.757 3.757 4.019 -0.262 RESID 86 (L): C 177.610 177.610 179.102 -1.492 RESID 86 (L): CA 54.521 54.521 58.230 -3.709 RESID 86 (L): CB 39.226 39.226 41.383 -2.157 RESID 86 (L): H 8.410 8.410 8.171 0.239 RESID 87 (Q): N 115.959 115.959 117.646 -1.687 RESID 87 (Q): HA 4.009 4.009 4.128 -0.119 RESID 87 (Q): C 174.156 174.156 177.075 -2.919 RESID 87 (Q): CA 55.735 55.735 58.018 -2.283 RESID 87 (Q): CB 25.516 25.516 28.570 -3.054 RESID 87 (Q): H 8.406 8.406 7.643 0.763 RESID 88 (A): N 120.044 120.044 121.444 -1.400 RESID 88 (A): HA 4.338 4.338 4.226 0.112 RESID 88 (A): C 174.373 174.373 176.743 -2.370 RESID 88 (A): CA 48.933 48.933 52.871 -3.938 RESID 88 (A): CB 16.681 16.681 19.561 -2.880 RESID 88 (A): H 7.110 7.110 7.714 -0.604 RESID 89 (L): N 119.696 119.696 114.362 5.334 RESID 89 (L): HA 3.929 3.929 4.688 -0.759 RESID 89 (L): C 175.387 175.387 175.047 0.340 RESID 89 (L): CA 53.364 53.364 53.796 -0.432 RESID 89 (L): CB 39.775 39.775 43.867 -4.092 RESID 89 (L): H 6.693 6.693 7.413 -0.720 RESID 90 (H): N 120.136 120.136 113.065 7.071 RESID 90 (H): HA 4.419 4.419 4.974 -0.555 RESID 90 (H): CA 50.226 50.226 52.775 -2.549 RESID 90 (H): CB 27.853 27.853 30.165 -2.312 RESID 90 (H): H 8.299 8.299 8.038 0.261 RESID 91 (P): HA 4.367 4.367 4.780 -0.413 RESID 91 (P): CA 60.550 60.550 61.576 -1.026 RESID 91 (P): CB 29.416 29.416 31.582 -2.167 RESID 92 (P): HA 4.815 4.815 4.432 0.383 RESID 92 (P): CA 59.812 59.812 63.245 -3.433 RESID 92 (P): CB 30.119 30.119 32.319 -2.200 RESID 93 (L): N 121.469 121.469 121.391 0.078 RESID 93 (L): HA 3.954 3.954 4.581 -0.627 RESID 93 (L): CA 53.500 53.500 54.724 -1.224 RESID 93 (L): CB 39.889 39.889 43.569 -3.680 RESID 93 (L): H 8.404 8.404 7.903 0.501 RESID 94 (T): HA 5.276 5.276 4.585 0.691 RESID 94 (T): CA 57.077 57.077 61.708 -4.631 RESID 94 (T): CB 69.076 69.076 70.267 -1.191 RESID 95 (I): N 121.239 121.239 126.725 -5.486 RESID 95 (I): HA 4.184 4.184 4.298 -0.114 RESID 95 (I): CA 58.054 58.054 60.659 -2.605 RESID 95 (I): CB 37.534 37.534 39.752 -2.218 RESID 95 (I): H 8.317 8.317 8.449 -0.132 RESID 96 (D): N 130.909 130.909 127.699 3.210 RESID 96 (D): HA 4.292 4.292 4.317 -0.025 RESID 96 (D): CA 53.001 53.001 55.210 -2.209 RESID 96 (D): CB 37.114 37.114 40.264 -3.150 RESID 96 (D): H 9.837 9.837 9.038 0.799 RESID 97 (G): N 102.578 102.578 103.942 -1.364 RESID 97 (G): C 170.992 170.992 174.983 -3.991 RESID 97 (G): CA 42.754 42.754 45.172 -2.418 RESID 97 (G): H 8.638 8.638 8.555 0.083 RESID 98 (K): N 120.330 120.330 120.924 -0.594 RESID 98 (K): HA 4.629 4.629 4.450 0.179 RESID 98 (K): C 172.675 172.675 175.620 -2.945 RESID 98 (K): CA 50.304 50.304 55.932 -5.628 RESID 98 (K): CB 31.136 31.136 33.598 -2.462 RESID 98 (K): H 7.440 7.440 7.855 -0.415 RESID 99 (T): N 119.612 119.612 111.419 8.193 RESID 99 (T): HA 4.356 4.356 4.669 -0.313 RESID 99 (T): C 171.511 171.511 173.472 -1.961 RESID 99 (T): CA 60.382 60.382 60.374 0.008 RESID 99 (T): CB 65.967 65.967 71.391 -5.424 RESID 99 (T): H 8.626 8.626 8.379 0.247 RESID 100 (I): N 129.389 129.389 121.956 7.433 RESID 100 (I): HA 4.358 4.358 4.407 -0.049 RESID 100 (I): C 172.710 172.710 175.521 -2.811 RESID 100 (I): CA 55.202 55.202 60.559 -5.357 RESID 100 (I): CB 34.925 34.925 37.924 -2.999 RESID 100 (I): H 8.463 8.463 8.584 -0.121 RESID 101 (N): N 123.767 123.767 120.439 3.328 RESID 101 (N): HA 4.904 4.904 4.965 -0.061 RESID 101 (N): C 170.860 170.860 174.344 -3.484 RESID 101 (N): CA 49.884 49.884 51.462 -1.578 RESID 101 (N): CB 38.364 38.364 41.685 -3.321 RESID 101 (N): H 7.878 7.878 8.457 -0.579 RESID 102 (V): N 122.207 122.207 119.866 2.341 RESID 102 (V): HA 4.933 4.933 4.335 0.598 RESID 102 (V): C 175.222 175.222 174.301 0.921 RESID 102 (V): CA 57.981 57.981 61.119 -3.138 RESID 102 (V): CB 31.183 31.183 33.951 -2.768 RESID 102 (V): H 8.503 8.503 8.438 0.065 RESID 103 (E): N 124.079 124.079 128.976 -4.897 RESID 103 (E): HA 4.557 4.557 4.712 -0.155 RESID 103 (E): CA 51.772 51.772 55.307 -3.535 RESID 103 (E): CB 31.226 31.226 34.416 -3.189 RESID 103 (E): H 8.627 8.627 8.343 0.284 RESID 104 (F): N 121.287 121.287 122.933 -1.646 RESID 104 (F): HA 5.047 5.047 5.035 0.012 RESID 104 (F): C 173.023 173.023 174.484 -1.461 RESID 104 (F): CA 55.305 55.305 55.519 -0.214 RESID 104 (F): CB 38.342 38.342 40.874 -2.533 RESID 104 (F): H 8.778 8.778 8.813 -0.035 RESID 105 (A): N 127.703 127.703 132.362 -4.659 RESID 105 (A): HA 4.278 4.278 4.289 -0.011 RESID 105 (A): C 172.939 172.939 175.484 -2.545 RESID 105 (A): CA 48.936 48.936 52.349 -3.413 RESID 105 (A): CB 17.822 17.822 17.643 0.179 RESID 105 (A): H 8.630 8.630 9.025 -0.395 RESID 106 (K): N 121.259 121.259 124.778 -3.519 RESID 106 (K): HA 4.211 4.211 4.783 -0.572 RESID 106 (K): C 174.939 174.939 176.317 -1.378 RESID 106 (K): CA 52.995 52.995 54.643 -1.648 RESID 106 (K): CB 30.290 30.290 35.025 -4.735 RESID 106 (K): H 8.289 8.289 7.649 0.640 RESID 107 (G): N 111.965 111.965 111.790 0.175 RESID 107 (G): C 171.215 171.215 173.816 -2.601 RESID 107 (G): CA 42.651 42.651 44.110 -1.459 RESID 107 (G): H 8.921 8.921 8.044 0.877 RESID 108 (S): N 114.479 114.479 116.364 -1.885 RESID 108 (S): HA 4.294 4.294 4.762 -0.468 RESID 108 (S): C 172.040 172.040 173.392 -1.352 RESID 108 (S): CA 55.336 55.336 57.541 -2.205 RESID 108 (S): H 8.197 8.197 8.072 0.125 RESID 109 (K): N 123.374 123.374 125.131 -1.757 RESID 109 (K): HA 4.198 4.198 4.666 -0.468 RESID 109 (K): C 173.967 173.967 175.936 -1.969 RESID 109 (K): CA 53.730 53.730 55.832 -2.102 RESID 109 (K): CB 30.137 30.137 34.261 -4.124 RESID 109 (K): H 8.306 8.306 8.679 -0.373 RESID 110 (R): N 134.189 134.189 118.221 15.968 RESID 110 (R): HA 4.542 4.542 4.437 0.105 RESID 110 (R): C 173.119 173.119 175.052 -1.933 RESID 110 (R): CA 52.474 52.474 55.969 -3.495 RESID 110 (R): CB 32.296 32.296 30.206 2.091 RESID 111 (D): N 123.210 123.210 121.838 1.372 RESID 111 (D): HA 4.519 4.519 4.610 -0.091 RESID 111 (D): C 174.187 174.187 175.742 -1.555 RESID 111 (D): CA 52.307 52.307 54.477 -2.170 RESID 111 (D): CB 40.206 40.206 40.015 0.191 RESID 111 (D): H 8.523 8.523 8.448 0.075 RESID 112 (M): HA 4.330 4.330 4.885 -0.555 RESID 112 (M): CA 53.074 53.074 54.893 -1.819 RESID 112 (M): CB 30.057 30.057 35.167 -5.110 RESID 113 (A): N 124.061 124.061 124.617 -0.556 RESID 113 (A): HA 4.229 4.229 5.068 -0.839 RESID 113 (A): C 175.243 175.243 175.465 -0.222 RESID 113 (A): CA 49.967 49.967 51.604 -1.637 RESID 113 (A): CB 16.436 16.436 20.253 -3.817 RESID 113 (A): H 8.214 8.214 8.851 -0.637 RESID 114 (S): N 114.286 114.286 115.466 -1.180 RESID 114 (S): HA 4.376 4.376 5.109 -0.733 RESID 114 (S): CA 55.596 55.596 57.728 -2.132 RESID 114 (S): CB 61.009 61.009 64.058 -3.049 RESID 114 (S): H 8.124 8.124 9.160 -1.036 RESID 119 (R): N 122.813 122.813 125.957 -3.144 RESID 119 (R): HA 4.294 4.294 4.543 -0.249 RESID 119 (R): C 173.654 173.654 173.772 -0.118 RESID 119 (R): CA 53.701 53.701 56.055 -2.354 RESID 119 (R): CB 28.140 28.140 28.913 -0.773 RESID 119 (R): H 8.246 8.246 8.351 -0.105 RESID 120 (I): N 121.624 121.624 123.372 -1.748 RESID 120 (I): HA 4.099 4.099 4.696 -0.597 RESID 120 (I): C 173.651 173.651 175.482 -1.831 RESID 120 (I): CA 58.593 58.593 60.370 -1.777 RESID 120 (I): CB 36.091 36.091 41.139 -5.048 RESID 120 (I): H 8.084 8.084 8.672 -0.588 RESID 121 (S): N 119.953 119.953 120.001 -0.048 RESID 121 (S): HA 4.378 4.378 5.192 -0.814 RESID 121 (S): C 170.780 170.780 173.223 -2.443 RESID 121 (S): CA 55.506 55.506 57.795 -2.289 RESID 121 (S): CB 61.571 61.571 65.280 -3.709 RESID 121 (S): H 8.300 8.300 8.830 -0.530 RESID 123 (A): N 119.892 119.892 122.495 -2.603 RESID 123 (A): HA 4.102 4.102 5.184 -1.082 RESID 123 (A): CA 58.473 58.473 52.816 5.657 RESID 123 (A): H 8.305 8.305 8.862 -0.557 RESID 124 (S): N 122.264 122.264 113.791 8.473 RESID 124 (S): HA 4.384 4.384 4.785 -0.401 RESID 124 (S): CA 55.632 55.632 58.208 -2.576 RESID 124 (S): CB 60.925 60.925 64.724 -3.799 RESID 124 (S): H 8.353 8.353 8.183 0.170 RESID 125 (V): N 121.433 121.433 121.312 0.121 RESID 125 (V): HA 4.073 4.073 4.358 -0.285 RESID 125 (V): C 173.240 173.240 175.038 -1.798 RESID 125 (V): CA 59.588 59.588 62.849 -3.261 RESID 125 (V): CB 30.198 30.198 32.689 -2.491 RESID 125 (V): H 8.014 8.014 8.453 -0.439 RESID 126 (A): N 127.185 127.185 129.598 -2.413 RESID 126 (A): HA 4.278 4.278 4.620 -0.342 RESID 126 (A): C 175.118 175.118 176.756 -1.638 RESID 126 (A): CA 49.919 49.919 52.214 -2.295 RESID 126 (A): CB 16.532 16.532 19.862 -3.330 RESID 126 (A): H 8.277 8.277 8.109 0.168 RESID 127 (S): N 115.148 115.148 118.308 -3.160 RESID 127 (S): HA 4.420 4.420 4.664 -0.244 RESID 127 (S): C 172.168 172.168 173.806 -1.638 RESID 127 (S): CA 55.770 55.770 58.492 -2.722 RESID 127 (S): CB 58.992 58.992 63.785 -4.793 RESID 127 (S): H 8.249 8.249 8.891 -0.642 RESID 128 (T): N 115.498 115.498 113.560 1.938 RESID 128 (T): C 171.392 171.392 173.451 -2.059 RESID 128 (T): CA 59.083 59.083 60.994 -1.911 RESID 128 (T): H 8.050 8.050 8.062 -0.012 RESID 129 (A): N 126.543 126.543 123.669 2.874 RESID 129 (A): HA 4.236 4.236 5.097 -0.861 RESID 129 (A): C 174.650 174.650 175.382 -0.732 RESID 129 (A): CA 49.794 49.794 51.473 -1.679 RESID 129 (A): CB 16.538 16.538 20.726 -4.188 RESID 129 (A): H 8.160 8.160 8.741 -0.581 RESID 130 (I): N 120.371 120.371 118.302 2.069 RESID 130 (I): HA 4.099 4.099 5.052 -0.953 RESID 130 (I): C 173.651 173.651 175.444 -1.793 RESID 130 (I): CA 58.513 58.513 61.019 -2.506 RESID 130 (I): CB 36.091 36.091 40.181 -4.090 RESID 130 (I): H 8.043 8.043 9.344 -1.301 N HA C CA CB H RESID 5 (V): -2.387 -0.480 -0.741 -1.370 -2.932 -0.081 RESID 6 (L): -4.494 -0.535 -0.871 -2.761 -1.948 -0.302 RESID 7 (A): -1.426 -0.470 -0.914 -1.836 -4.303 0.011 RESID 8 (S): 2.750 -0.622 -0.437 -2.074 -3.129 -0.388 RESID 9 (Q): 1.041 -0.732 -0.425 -1.498 -4.568 -0.450 RESID 10 (A): 0.154 -0.820 -0.351 -1.451 -3.892 -0.485 RESID 11 (L): -0.133 -1.058 -0.660 -1.407 -5.108 -0.539 RESID 12 (S): 0.053 ----- -0.631 -2.222 -9.466 -0.787 RESID 13 (Q): 2.775 -0.802 ----- -0.527 ----- -0.455 RESID 14 (G): -0.131 ----- ----- -1.612 ----- -0.682 RESID 15 (S): 1.675 -0.534 ----- -1.930 -7.058 -0.510 RESID 16 (E): -0.652 0.034 ----- -4.356 6.550 -0.250 RESID 17 (P): ----- ----- ----- 2.963 ----- ----- RESID 22 (A): 0.322 -0.436 ----- -2.027 -4.130 -0.218 RESID 23 (N): -2.128 -0.159 -1.529 -2.939 -4.285 -0.324 RESID 24 (D): -1.489 -0.278 ----- -3.379 -3.157 -0.401 RESID 25 (T): -3.842 0.319 ----- -3.233 -3.572 -0.254 RESID 26 (I): 0.604 0.041 -3.050 -4.965 -1.688 0.817 RESID 27 (I): 1.099 -0.095 -2.634 -2.457 -3.634 0.625 RESID 28 (L): -3.131 -0.099 -3.893 -3.106 -1.928 0.079 RESID 29 (R): 0.302 0.227 -3.343 -2.640 -2.312 0.866 RESID 30 (N): -0.992 -0.051 -2.249 -2.563 -2.174 -0.558 RESID 31 (L): -3.131 -0.383 -0.622 -3.497 -2.883 -0.108 RESID 32 (N): 8.502 -0.564 ----- -2.374 -4.018 1.658 RESID 33 (P): ----- -0.111 ----- -3.658 -1.594 ----- RESID 34 (H): -2.996 -0.278 ----- -2.593 -3.757 0.488 RESID 35 (S): 0.402 0.314 ----- ----- -3.688 0.333 RESID 36 (T): 0.412 -0.117 ----- -3.808 -0.519 0.311 RESID 37 (M): 1.651 -0.381 ----- -2.240 -3.391 0.346 RESID 38 (D): -4.173 -0.080 ----- -3.283 -1.768 -0.504 RESID 39 (S): 4.011 0.104 -1.396 -2.918 -1.521 -0.043 RESID 40 (I): 3.560 -0.235 -3.146 -1.663 -2.245 0.431 RESID 41 (L): -2.555 -0.064 -0.873 -2.694 -2.580 0.778 RESID 42 (G): -0.629 ----- -1.355 -2.585 ----- -0.303 RESID 43 (A): -0.314 -0.031 -1.755 -2.987 -2.258 -0.041 RESID 44 (L): -3.380 -0.266 -4.810 -1.567 -0.874 -0.049 RESID 45 (A): -1.004 0.285 ----- -3.433 -2.016 -1.232 RESID 46 (P): ----- -0.196 ----- -2.354 -3.341 ----- RESID 47 (Y): -3.428 -0.224 ----- -1.706 -0.807 0.089 RESID 48 (A): -0.945 -0.280 -3.753 -1.662 -1.898 0.815 RESID 49 (V): 1.589 -0.498 -2.065 -1.528 -2.969 -0.062 RESID 50 (L): 4.040 -0.298 -2.867 -3.392 -0.298 0.106 RESID 51 (S): 1.930 -0.004 -1.479 -4.067 -1.774 0.457 RESID 52 (S): 1.504 -0.045 -2.490 -1.690 -3.276 0.543 RESID 53 (S): -0.194 -0.017 ----- -2.578 -3.075 0.035 RESID 54 (N): -2.361 0.359 -5.391 -3.362 -0.121 0.052 RESID 55 (V): -3.740 0.512 -3.572 -2.849 1.271 0.041 RESID 56 (R): -3.933 0.346 -2.708 -2.446 0.649 0.660 RESID 57 (V): -2.573 -0.004 -2.873 -2.653 -1.200 0.935 RESID 58 (I): -1.634 -0.000 -3.116 -3.235 -5.152 -0.416 RESID 59 (K): 5.803 -0.070 -1.961 -2.168 -3.494 0.554 RESID 60 (D): -0.826 -0.056 -2.201 -3.365 -1.698 -0.155 RESID 61 (K): 0.780 -0.305 -2.804 -1.831 -2.798 0.189 RESID 62 (Q): -1.473 0.101 -2.057 -2.808 -2.704 -0.258 RESID 63 (T): -1.764 -0.090 ----- -1.029 -3.137 -0.129 RESID 64 (Q): -4.859 -0.801 -2.298 -0.209 -4.014 -0.231 RESID 65 (L): 0.480 -0.423 -1.578 -2.038 -5.950 0.169 RESID 66 (N): -1.572 0.079 -3.961 -2.220 -2.388 0.088 RESID 67 (R): -1.305 -0.359 ----- -1.722 -1.906 -0.080 RESID 68 (G): -1.062 ----- ----- -3.432 ----- 0.299 RESID 69 (F): -0.789 0.193 -2.616 -2.775 -1.712 -0.699 RESID 70 (A): 0.446 0.992 -2.882 -3.573 -0.910 0.753 RESID 71 (F): -0.145 -0.071 -1.623 -2.659 -4.763 0.680 RESID 72 (I): 2.284 0.264 ----- -3.675 -4.967 0.789 RESID 73 (Q): 0.472 0.907 ----- -3.720 -0.686 0.539 RESID 74 (L): 1.250 0.195 ----- -2.857 -0.903 0.017 RESID 75 (S): ----- -0.136 ----- -2.424 -2.965 ----- RESID 76 (T): -3.514 -0.101 -1.937 -1.723 -2.485 -0.123 RESID 77 (I): 0.025 0.135 -2.097 -3.049 -2.186 -0.510 RESID 78 (E): 0.486 0.086 -2.045 -3.231 -1.434 -0.755 RESID 79 (A): 0.915 -0.026 -3.323 -2.289 -2.818 0.878 RESID 80 (A): -1.558 0.383 -1.762 -2.075 -3.282 0.374 RESID 81 (Q): -0.874 -0.047 ----- -2.332 -2.714 -0.569 RESID 82 (L): -0.689 0.079 -3.525 -2.458 -2.755 0.481 RESID 83 (L): 0.321 -0.208 -3.345 -1.741 -2.790 1.003 RESID 84 (Q): -2.463 -0.119 -2.446 -2.495 -2.768 -0.138 RESID 85 (I): -1.257 -0.025 ----- -2.515 -1.786 0.044 RESID 86 (L): -2.437 -0.262 -1.492 -3.709 -2.157 0.239 RESID 87 (Q): -1.687 -0.119 -2.919 -2.283 -3.054 0.763 RESID 88 (A): -1.400 0.112 -2.370 -3.938 -2.880 -0.604 RESID 89 (L): 5.334 -0.759 0.340 -0.432 -4.092 -0.720 RESID 90 (H): 7.071 -0.555 ----- -2.549 -2.312 0.261 RESID 91 (P): ----- -0.413 ----- -1.026 -2.167 ----- RESID 92 (P): ----- 0.383 ----- -3.433 -2.200 ----- RESID 93 (L): 0.078 -0.627 ----- -1.224 -3.680 0.501 RESID 94 (T): ----- 0.691 ----- -4.631 -1.191 ----- RESID 95 (I): -5.486 -0.114 ----- -2.605 -2.218 -0.132 RESID 96 (D): 3.210 -0.025 ----- -2.209 -3.150 0.799 RESID 97 (G): -1.364 ----- -3.991 -2.418 ----- 0.083 RESID 98 (K): -0.594 0.179 -2.945 -5.628 -2.462 -0.415 RESID 99 (T): 8.193 -0.313 -1.961 0.008 -5.424 0.247 RESID 100 (I): 7.433 -0.049 -2.811 -5.357 -2.999 -0.121 RESID 101 (N): 3.328 -0.061 -3.484 -1.578 -3.321 -0.579 RESID 102 (V): 2.341 0.598 0.921 -3.138 -2.768 0.065 RESID 103 (E): -4.897 -0.155 ----- -3.535 -3.189 0.284 RESID 104 (F): -1.646 0.012 -1.461 -0.214 -2.533 -0.035 RESID 105 (A): -4.659 -0.011 -2.545 -3.413 0.179 -0.395 RESID 106 (K): -3.519 -0.572 -1.378 -1.648 -4.735 0.640 RESID 107 (G): 0.175 ----- -2.601 -1.459 ----- 0.877 RESID 108 (S): -1.885 -0.468 -1.352 -2.205 ----- 0.125 RESID 109 (K): -1.757 -0.468 -1.969 -2.102 -4.124 -0.373 RESID 110 (R): 15.968 0.105 -1.933 -3.495 2.091 ----- RESID 111 (D): 1.372 -0.091 -1.555 -2.170 0.191 0.075 RESID 112 (M): ----- -0.555 ----- -1.819 -5.110 ----- RESID 113 (A): -0.556 -0.839 -0.222 -1.637 -3.817 -0.637 RESID 114 (S): -1.180 -0.733 ----- -2.132 -3.049 -1.036 RESID 119 (R): -3.144 -0.249 -0.118 -2.354 -0.773 -0.105 RESID 120 (I): -1.748 -0.597 -1.831 -1.777 -5.048 -0.588 RESID 121 (S): -0.048 -0.814 -2.443 -2.289 -3.709 -0.530 RESID 123 (A): -2.603 -1.082 ----- 5.657 ----- -0.557 RESID 124 (S): 8.473 -0.401 ----- -2.576 -3.799 0.170 RESID 125 (V): 0.121 -0.285 -1.798 -3.261 -2.491 -0.439 RESID 126 (A): -2.413 -0.342 -1.638 -2.295 -3.330 0.168 RESID 127 (S): -3.160 -0.244 -1.638 -2.722 -4.793 -0.642 RESID 128 (T): 1.938 ----- -2.059 -1.911 ----- -0.012 RESID 129 (A): 2.874 -0.861 -0.732 -1.679 -4.188 -0.581 RESID 130 (I): 2.069 -0.953 -1.793 -2.506 -4.090 -1.301 DATA CS_STAT_INFO N RMS: 3.229 ppm Count: 110 Average Difference: 0.049 +/- 3.244 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 109 Average Difference: 0.175 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 2.370 ppm Count: 78 Average Difference: 2.075 +/- 1.153 ppm DATA CS_STAT_INFO CA RMS: 2.728 ppm Count: 117 Average Difference: 2.384 +/- 1.332 ppm DATA CS_STAT_INFO CB RMS: 3.290 ppm Count: 107 Average Difference: 2.713 +/- 1.870 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 109 Average Difference: 0.005 +/- 0.527 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.117 110.117 107.884 2.233 RESID 4 (G): C 171.413 171.413 172.952 -1.539 RESID 4 (G): CA 42.667 42.667 44.694 -2.027 RESID 4 (G): H 8.391 8.391 8.331 0.060 RESID 5 (V): N 119.501 119.501 117.354 2.147 RESID 5 (V): HA 4.018 4.018 4.355 -0.337 RESID 5 (V): C 173.738 173.738 175.258 -1.520 RESID 5 (V): CA 59.923 59.923 62.359 -2.436 RESID 5 (V): CB 30.111 30.111 32.353 -2.242 RESID 5 (V): H 7.951 7.951 8.187 -0.236 RESID 6 (L): N 125.484 125.484 125.328 0.156 RESID 6 (L): HA 4.280 4.280 4.852 -0.572 RESID 6 (L): C 174.708 174.708 176.055 -1.347 RESID 6 (L): CA 52.535 52.535 54.819 -2.284 RESID 6 (L): CB 39.586 39.586 44.086 -4.500 RESID 6 (L): H 8.248 8.248 8.156 0.092 RESID 7 (A): N 124.939 124.939 123.782 1.157 RESID 7 (A): HA 4.234 4.234 4.717 -0.483 RESID 7 (A): C 174.865 174.865 175.693 -0.828 RESID 7 (A): CA 50.136 50.136 51.689 -1.553 RESID 7 (A): CB 16.500 16.500 20.508 -4.008 RESID 7 (A): H 8.241 8.241 8.441 -0.200 RESID 8 (S): N 117.901 117.901 115.485 2.416 RESID 8 (S): HA 4.377 4.377 4.634 -0.257 RESID 8 (S): C 172.221 172.221 174.270 -2.049 RESID 8 (S): CA 56.008 56.008 57.905 -1.897 RESID 8 (S): CB 61.008 61.008 63.780 -2.772 RESID 8 (S): H 8.347 8.347 8.246 0.101 RESID 9 (Q): N 122.019 122.019 124.563 -2.544 RESID 9 (Q): HA 4.302 4.302 4.465 -0.163 RESID 9 (Q): C 173.160 173.160 174.426 -1.266 RESID 9 (Q): CA 53.470 53.470 55.885 -2.415 RESID 9 (Q): CB 26.663 26.663 29.441 -2.778 RESID 9 (Q): H 8.240 8.240 8.681 -0.441 RESID 10 (A): N 124.490 124.490 126.088 -1.598 RESID 10 (A): HA 4.238 4.238 4.717 -0.479 RESID 10 (A): C 175.142 175.142 176.405 -1.263 RESID 10 (A): CA 50.121 50.121 52.408 -2.287 RESID 10 (A): CB 16.322 16.322 19.350 -3.028 RESID 10 (A): H 8.132 8.132 8.492 -0.360 RESID 11 (L): N 120.785 120.785 120.811 -0.026 RESID 11 (L): HA 4.278 4.278 4.990 -0.712 RESID 11 (L): C 174.929 174.929 176.190 -1.261 RESID 11 (L): CA 52.612 52.612 54.307 -1.695 RESID 11 (L): CB 39.647 39.647 43.681 -4.034 RESID 11 (L): H 8.088 8.088 8.215 -0.127 RESID 12 (S): N 116.121 116.121 116.573 -0.452 RESID 12 (S): C 171.977 171.977 172.903 -0.926 RESID 12 (S): CA 55.621 55.621 58.297 -2.676 RESID 12 (S): CB 56.041 56.041 64.103 -8.062 RESID 12 (S): H 8.170 8.170 8.967 -0.797 RESID 13 (Q): N 122.139 122.139 122.179 -0.040 RESID 13 (Q): HA 4.312 4.312 4.994 -0.682 RESID 13 (Q): CA 54.059 54.059 54.555 -0.496 RESID 13 (Q): H 8.368 8.368 8.769 -0.401 RESID 14 (G): N 109.259 109.259 108.849 0.410 RESID 14 (G): CA 42.970 42.970 44.998 -2.027 RESID 14 (G): H 8.378 8.378 8.376 0.002 RESID 15 (S): N 115.486 115.486 113.954 1.532 RESID 15 (S): HA 4.378 4.378 4.652 -0.274 RESID 15 (S): CA 55.853 55.853 57.608 -1.755 RESID 15 (S): CB 59.406 59.406 64.108 -4.702 RESID 15 (S): H 8.085 8.085 8.077 0.008 RESID 16 (E): N 120.501 120.501 122.872 -2.371 RESID 16 (E): HA 4.664 4.664 4.687 -0.023 RESID 16 (E): CA 50.628 50.628 54.163 -3.535 RESID 16 (E): CB 36.442 36.442 29.429 7.013 RESID 16 (E): H 8.376 8.376 8.472 -0.096 RESID 17 (P): CA 65.700 65.700 63.085 2.615 RESID 22 (A): N 124.130 124.130 122.762 1.368 RESID 22 (A): HA 4.178 4.178 4.860 -0.682 RESID 22 (A): CA 49.746 49.746 51.090 -1.344 RESID 22 (A): CB 16.789 16.789 20.475 -3.686 RESID 22 (A): H 8.096 8.096 8.512 -0.416 RESID 23 (N): N 117.516 117.516 120.678 -3.162 RESID 23 (N): HA 4.672 4.672 4.835 -0.163 RESID 23 (N): C 171.179 171.179 172.701 -1.522 RESID 23 (N): CA 50.084 50.084 51.622 -1.538 RESID 23 (N): CB 36.737 36.737 41.123 -4.386 RESID 23 (N): H 8.037 8.037 8.207 -0.170 RESID 24 (D): N 118.387 118.387 118.599 -0.212 RESID 24 (D): HA 4.676 4.676 4.927 -0.251 RESID 24 (D): CA 50.660 50.660 53.582 -2.922 RESID 24 (D): CB 40.670 40.670 42.822 -2.152 RESID 24 (D): H 8.198 8.198 8.422 -0.224 RESID 25 (T): N 114.224 114.224 115.889 -1.665 RESID 25 (T): HA 5.275 5.275 4.638 0.637 RESID 25 (T): CA 59.162 59.162 61.915 -2.753 RESID 25 (T): CB 68.849 68.849 71.977 -3.128 RESID 25 (T): H 8.090 8.090 8.350 -0.260 RESID 26 (I): N 126.637 126.637 124.521 2.116 RESID 26 (I): HA 4.650 4.650 4.568 0.082 RESID 26 (I): C 171.500 171.500 174.239 -2.739 RESID 26 (I): CA 56.930 56.930 59.189 -2.259 RESID 26 (I): CB 38.159 38.159 39.397 -1.238 RESID 26 (I): H 9.314 9.314 8.749 0.565 RESID 27 (I): N 126.764 126.764 123.158 3.606 RESID 27 (I): HA 4.955 4.955 4.994 -0.039 RESID 27 (I): C 171.462 171.462 174.107 -2.645 RESID 27 (I): CA 56.909 56.909 58.858 -1.949 RESID 27 (I): CB 38.397 38.397 42.724 -4.327 RESID 27 (I): H 9.280 9.280 7.889 1.391 RESID 28 (L): N 125.666 125.666 121.238 4.428 RESID 28 (L): HA 4.858 4.858 4.784 0.074 RESID 28 (L): C 172.714 172.714 175.923 -3.209 RESID 28 (L): CA 50.153 50.153 53.232 -3.079 RESID 28 (L): CB 39.943 39.943 44.687 -4.744 RESID 28 (L): H 8.791 8.791 8.476 0.315 RESID 29 (R): N 119.656 119.656 119.111 0.545 RESID 29 (R): HA 5.023 5.023 4.940 0.083 RESID 29 (R): C 172.927 172.927 175.956 -3.029 RESID 29 (R): CA 51.933 51.933 54.540 -2.607 RESID 29 (R): CB 31.298 31.298 33.540 -2.242 RESID 29 (R): H 8.742 8.742 8.625 0.117 RESID 30 (N): N 115.104 115.104 117.725 -2.621 RESID 30 (N): HA 4.319 4.319 4.379 -0.060 RESID 30 (N): C 172.025 172.025 173.678 -1.653 RESID 30 (N): CA 51.550 51.550 53.991 -2.441 RESID 30 (N): CB 35.656 35.656 37.664 -2.008 RESID 30 (N): H 8.292 8.292 8.816 -0.524 RESID 31 (L): N 113.394 113.394 118.232 -4.838 RESID 31 (L): HA 3.915 3.915 4.594 -0.679 RESID 31 (L): C 175.815 175.815 175.156 0.659 RESID 31 (L): CA 52.148 52.148 53.676 -1.528 RESID 31 (L): CB 39.876 39.876 45.227 -5.351 RESID 31 (L): H 7.602 7.602 7.337 0.265 RESID 32 (N): N 123.357 123.357 118.867 4.490 RESID 32 (N): HA 4.476 4.476 4.997 -0.521 RESID 32 (N): CA 48.784 48.784 50.575 -1.791 RESID 32 (N): CB 36.284 36.284 38.414 -2.130 RESID 32 (N): H 9.816 9.816 8.105 1.711 RESID 33 (P): HA 4.339 4.339 4.205 0.134 RESID 33 (P): CA 61.514 61.514 65.132 -3.618 RESID 33 (P): CB 30.320 30.320 31.623 -1.303 RESID 34 (H): N 111.187 111.187 112.828 -1.641 RESID 34 (H): HA 4.402 4.402 4.793 -0.391 RESID 34 (H): CA 53.125 53.125 55.117 -1.992 RESID 34 (H): CB 25.760 25.760 30.505 -4.745 RESID 34 (H): H 8.856 8.856 8.393 0.463 RESID 35 (S): N 118.219 118.219 116.889 1.330 RESID 35 (S): HA 4.718 4.718 4.407 0.311 RESID 35 (S): CB 60.222 60.222 63.603 -3.381 RESID 35 (S): H 8.262 8.262 7.801 0.461 RESID 36 (T): N 114.157 114.157 114.959 -0.802 RESID 36 (T): HA 4.545 4.545 4.727 -0.182 RESID 36 (T): CA 56.508 56.508 59.885 -3.377 RESID 36 (T): CB 70.051 70.051 71.124 -1.072 RESID 36 (T): H 8.451 8.451 7.917 0.534 RESID 37 (M): N 119.815 119.815 120.105 -0.290 RESID 37 (M): HA 3.943 3.943 4.396 -0.453 RESID 37 (M): CA 56.204 56.204 58.411 -2.207 RESID 37 (M): CB 28.959 28.959 32.170 -3.211 RESID 37 (M): H 8.928 8.928 8.911 0.017 RESID 38 (D): N 115.357 115.357 120.457 -5.100 RESID 38 (D): HA 4.301 4.301 4.365 -0.064 RESID 38 (D): CA 54.750 54.750 58.083 -3.333 RESID 38 (D): CB 37.934 37.934 40.050 -2.116 RESID 38 (D): H 8.096 8.096 8.808 -0.712 RESID 39 (S): N 118.933 118.933 116.530 2.403 RESID 39 (S): HA 4.253 4.253 4.099 0.154 RESID 39 (S): C 174.818 174.818 176.420 -1.602 RESID 39 (S): CA 58.767 58.767 61.979 -3.212 RESID 39 (S): CB 61.631 61.631 62.766 -1.135 RESID 39 (S): H 8.088 8.088 7.829 0.259 RESID 40 (I): N 124.376 124.376 123.073 1.303 RESID 40 (I): HA 3.538 3.538 3.803 -0.265 RESID 40 (I): C 174.358 174.358 178.002 -3.644 RESID 40 (I): CA 62.936 62.936 64.600 -1.664 RESID 40 (I): CB 35.725 35.725 37.914 -2.189 RESID 40 (I): H 8.009 8.009 7.411 0.598 RESID 41 (L): N 117.914 117.914 119.687 -1.773 RESID 41 (L): HA 3.818 3.818 3.937 -0.119 RESID 41 (L): C 178.292 178.292 179.510 -1.218 RESID 41 (L): CA 55.496 55.496 57.869 -2.373 RESID 41 (L): CB 38.574 38.574 41.587 -3.013 RESID 41 (L): H 8.574 8.574 8.338 0.236 RESID 42 (G): N 105.053 105.053 105.628 -0.575 RESID 42 (G): C 173.318 173.318 175.078 -1.760 RESID 42 (G): CA 44.283 44.283 45.934 -1.651 RESID 42 (G): H 8.207 8.207 8.046 0.161 RESID 43 (A): N 122.411 122.411 124.324 -1.913 RESID 43 (A): HA 4.245 4.245 4.222 0.023 RESID 43 (A): C 176.200 176.200 178.519 -2.319 RESID 43 (A): CA 51.148 51.148 54.253 -3.105 RESID 43 (A): CB 17.381 17.381 18.821 -1.440 RESID 43 (A): H 7.571 7.571 7.647 -0.076 RESID 44 (L): N 113.121 113.121 116.363 -3.242 RESID 44 (L): HA 4.514 4.514 4.637 -0.123 RESID 44 (L): C 174.187 174.187 178.948 -4.761 RESID 44 (L): CA 52.247 52.247 55.016 -2.769 RESID 44 (L): CB 40.210 40.210 42.147 -1.937 RESID 44 (L): H 7.533 7.533 7.955 -0.422 RESID 45 (A): N 123.574 123.574 124.491 -0.917 RESID 45 (A): HA 4.313 4.313 4.052 0.261 RESID 45 (A): CA 53.187 53.187 56.378 -3.191 RESID 45 (A): CB 14.134 14.134 15.936 -1.802 RESID 45 (A): H 7.398 7.398 7.848 -0.450 RESID 46 (P): HA 4.043 4.043 4.203 -0.160 RESID 46 (P): CA 61.784 61.784 64.212 -2.428 RESID 46 (P): CB 27.999 27.999 31.195 -3.196 RESID 47 (Y): N 114.404 114.404 117.772 -3.368 RESID 47 (Y): HA 4.527 4.527 4.741 -0.214 RESID 47 (Y): CA 54.406 54.406 56.179 -1.773 RESID 47 (Y): CB 37.537 37.537 38.456 -0.919 RESID 47 (Y): H 7.897 7.897 7.445 0.452 RESID 48 (A): N 119.845 119.845 119.967 -0.122 RESID 48 (A): HA 4.360 4.360 4.663 -0.303 RESID 48 (A): C 171.938 171.938 175.324 -3.386 RESID 48 (A): CA 49.129 49.129 51.198 -2.069 RESID 48 (A): CB 19.614 19.614 21.368 -1.754 RESID 48 (A): H 8.083 8.083 7.266 0.817 RESID 49 (V): N 122.528 122.528 120.572 1.956 RESID 49 (V): HA 3.904 3.904 4.431 -0.527 RESID 49 (V): C 172.490 172.490 174.642 -2.152 RESID 49 (V): CA 60.373 60.373 62.254 -1.881 RESID 49 (V): CB 28.257 28.257 31.113 -2.856 RESID 49 (V): H 8.414 8.414 8.529 -0.115 RESID 50 (L): N 127.924 127.924 122.056 5.868 RESID 50 (L): HA 4.650 4.650 4.868 -0.218 RESID 50 (L): C 172.488 172.488 174.727 -2.239 RESID 50 (L): CA 50.523 50.523 54.333 -3.810 RESID 50 (L): CB 42.647 42.647 43.872 -1.225 RESID 50 (L): H 7.904 7.904 7.619 0.285 RESID 51 (S): N 114.999 114.999 113.081 1.918 RESID 51 (S): HA 4.783 4.783 4.964 -0.181 RESID 51 (S): C 172.827 172.827 174.403 -1.576 RESID 51 (S): CA 53.708 53.708 57.049 -3.341 RESID 51 (S): CB 63.424 63.424 65.386 -1.962 RESID 51 (S): H 8.623 8.623 8.881 -0.258 RESID 52 (S): N 118.355 118.355 116.482 1.873 RESID 52 (S): HA 4.301 4.301 4.306 -0.005 RESID 52 (S): C 173.242 173.242 175.952 -2.710 RESID 52 (S): CA 58.709 58.709 60.874 -2.165 RESID 52 (S): CB 59.826 59.826 63.044 -3.218 RESID 52 (S): H 9.117 9.117 8.714 0.403 RESID 53 (S): N 114.926 114.926 117.310 -2.384 RESID 53 (S): HA 4.292 4.292 4.374 -0.082 RESID 53 (S): CA 57.882 57.882 60.719 -2.837 RESID 53 (S): CB 60.220 60.220 63.341 -3.121 RESID 53 (S): H 8.014 8.014 8.206 -0.192 RESID 54 (N): N 116.432 116.432 119.881 -3.449 RESID 54 (N): HA 4.914 4.914 4.736 0.178 RESID 54 (N): C 170.744 170.744 175.675 -4.931 RESID 54 (N): CA 52.054 52.054 55.739 -3.685 RESID 54 (N): CB 38.952 38.952 38.959 -0.007 RESID 54 (N): H 7.996 7.996 7.782 0.214 RESID 55 (V): N 118.877 118.877 120.536 -1.659 RESID 55 (V): HA 4.891 4.891 4.301 0.590 RESID 55 (V): C 171.238 171.238 175.723 -4.485 RESID 55 (V): CA 58.709 58.709 62.887 -4.178 RESID 55 (V): CB 31.652 31.652 32.525 -0.873 RESID 55 (V): H 7.421 7.421 7.302 0.119 RESID 56 (R): N 125.757 125.757 129.153 -3.396 RESID 56 (R): HA 4.708 4.708 4.630 0.078 RESID 56 (R): C 172.321 172.321 174.049 -1.728 RESID 56 (R): CA 51.878 51.878 54.922 -3.044 RESID 56 (R): CB 30.211 30.211 33.170 -2.959 RESID 56 (R): H 9.011 9.011 9.001 0.010 RESID 57 (V): N 125.646 125.646 127.881 -2.235 RESID 57 (V): HA 3.878 3.878 4.126 -0.248 RESID 57 (V): C 172.129 172.129 174.113 -1.984 RESID 57 (V): CA 59.043 59.043 60.277 -1.234 RESID 57 (V): CB 30.019 30.019 33.297 -3.278 RESID 57 (V): H 8.794 8.794 8.614 0.180 RESID 58 (I): N 127.547 127.547 129.618 -2.071 RESID 58 (I): HA 4.049 4.049 4.074 -0.025 RESID 58 (I): C 172.672 172.672 175.818 -3.146 RESID 58 (I): CA 57.246 57.246 60.612 -3.366 RESID 58 (I): CB 32.839 32.839 37.669 -4.830 RESID 58 (I): H 7.259 7.259 7.884 -0.625 RESID 59 (K): N 127.231 127.231 122.061 5.170 RESID 59 (K): HA 4.532 4.532 4.608 -0.076 RESID 59 (K): C 173.119 173.119 175.501 -2.382 RESID 59 (K): CA 52.444 52.444 54.789 -2.345 RESID 59 (K): CB 32.374 32.374 34.757 -2.383 RESID 59 (K): H 8.571 8.571 7.936 0.635 RESID 60 (D): N 123.232 123.232 120.148 3.084 RESID 60 (D): HA 4.496 4.496 4.594 -0.098 RESID 60 (D): C 174.118 174.118 176.989 -2.871 RESID 60 (D): CA 50.786 50.786 54.814 -4.028 RESID 60 (D): CB 40.058 40.058 42.231 -2.173 RESID 60 (D): H 8.527 8.527 8.527 0.000 RESID 61 (K): N 125.977 125.977 119.385 6.592 RESID 61 (K): HA 3.918 3.918 4.354 -0.436 RESID 61 (K): C 174.696 174.696 177.730 -3.034 RESID 61 (K): CA 56.017 56.017 57.986 -1.969 RESID 61 (K): CB 29.813 29.813 32.975 -3.162 RESID 61 (K): H 8.770 8.770 8.429 0.341 RESID 62 (Q): N 116.732 116.732 117.999 -1.267 RESID 62 (Q): HA 4.252 4.252 4.217 0.035 RESID 62 (Q): C 174.793 174.793 176.780 -1.987 RESID 62 (Q): CA 55.001 55.001 57.589 -2.588 RESID 62 (Q): CB 26.516 26.516 29.573 -3.057 RESID 62 (Q): H 8.538 8.538 8.516 0.022 RESID 63 (T): N 108.519 108.519 111.900 -3.381 RESID 63 (T): HA 4.265 4.265 4.546 -0.281 RESID 63 (T): CA 59.302 59.302 59.722 -0.420 RESID 63 (T): CB 67.891 67.891 69.888 -1.997 RESID 63 (T): H 7.882 7.882 8.052 -0.170 RESID 64 (Q): N 113.890 113.890 119.556 -5.666 RESID 64 (Q): HA 3.829 3.829 4.666 -0.837 RESID 64 (Q): C 172.129 172.129 175.204 -3.075 RESID 64 (Q): CA 54.560 54.560 54.826 -0.266 RESID 64 (Q): CB 23.812 23.812 28.588 -4.776 RESID 64 (Q): H 8.188 8.188 8.500 -0.312 RESID 65 (L): N 119.516 119.516 119.814 -0.298 RESID 65 (L): HA 4.463 4.463 4.570 -0.107 RESID 65 (L): C 174.174 174.174 176.400 -2.226 RESID 65 (L): CA 51.024 51.024 53.552 -2.528 RESID 65 (L): CB 39.608 39.608 43.492 -3.884 RESID 65 (L): H 7.682 7.682 7.388 0.294 RESID 66 (N): N 117.776 117.776 117.765 0.011 RESID 66 (N): HA 4.958 4.958 4.811 0.147 RESID 66 (N): C 171.913 171.913 176.645 -4.732 RESID 66 (N): CA 50.440 50.440 54.034 -3.594 RESID 66 (N): CB 36.771 36.771 39.145 -2.374 RESID 66 (N): H 8.771 8.771 8.143 0.628 RESID 67 (R): N 117.508 117.508 122.388 -4.880 RESID 67 (R): HA 4.193 4.193 4.448 -0.255 RESID 67 (R): CA 53.615 53.615 56.512 -2.897 RESID 67 (R): CB 28.137 28.137 30.105 -1.968 RESID 67 (R): H 8.313 8.313 8.587 -0.274 RESID 68 (G): N 107.904 107.904 107.311 0.593 RESID 68 (G): CA 42.842 42.842 45.317 -2.475 RESID 68 (G): H 9.437 9.437 8.654 0.783 RESID 69 (F): N 113.804 113.804 115.165 -1.361 RESID 69 (F): HA 5.754 5.754 5.292 0.462 RESID 69 (F): C 170.151 170.151 172.771 -2.620 RESID 69 (F): CA 51.625 51.625 54.590 -2.966 RESID 69 (F): CB 39.587 39.587 41.281 -1.694 RESID 69 (F): H 6.750 6.750 7.531 -0.781 RESID 70 (A): N 118.965 118.965 119.042 -0.077 RESID 70 (A): HA 4.807 4.807 4.067 0.740 RESID 70 (A): C 171.693 171.693 174.484 -2.791 RESID 70 (A): CA 47.155 47.155 50.913 -3.758 RESID 70 (A): CB 21.153 21.153 21.945 -0.792 RESID 70 (A): H 8.526 8.526 7.654 0.872 RESID 71 (F): N 117.469 117.469 117.069 0.400 RESID 71 (F): HA 5.537 5.537 5.380 0.157 RESID 71 (F): C 172.630 172.630 174.009 -1.379 RESID 71 (F): CA 52.609 52.609 56.160 -3.551 RESID 71 (F): CB 39.675 39.675 44.225 -4.550 RESID 71 (F): H 8.824 8.824 8.576 0.248 RESID 72 (I): N 122.867 122.867 120.248 2.619 RESID 72 (I): HA 5.022 5.022 4.831 0.191 RESID 72 (I): CA 56.881 56.881 60.165 -3.284 RESID 72 (I): CB 37.031 37.031 41.963 -4.932 RESID 72 (I): H 9.555 9.555 9.269 0.286 RESID 73 (Q): N 128.422 128.422 127.318 1.104 RESID 73 (Q): HA 5.170 5.170 4.421 0.749 RESID 73 (Q): CA 52.252 52.252 55.836 -3.584 RESID 73 (Q): CB 28.291 28.291 29.013 -0.722 RESID 73 (Q): H 8.964 8.964 8.093 0.871 RESID 74 (L): N 126.707 126.707 124.541 2.166 RESID 74 (L): HA 4.789 4.789 4.640 0.149 RESID 74 (L): CA 50.617 50.617 52.871 -2.254 RESID 74 (L): CB 44.885 44.885 46.069 -1.183 RESID 74 (L): H 8.420 8.420 8.402 0.018 RESID 75 (S): HA 4.284 4.284 4.586 -0.302 RESID 75 (S): CA 55.390 55.390 57.952 -2.562 RESID 75 (S): CB 61.275 61.275 64.643 -3.368 RESID 76 (T): N 116.193 116.193 116.339 -0.146 RESID 76 (T): HA 3.994 3.994 4.068 -0.074 RESID 76 (T): C 174.630 174.630 175.368 -0.738 RESID 76 (T): CA 64.225 64.225 65.429 -1.204 RESID 76 (T): CB 66.003 66.003 68.420 -2.417 RESID 76 (T): H 8.614 8.614 8.699 -0.085 RESID 77 (I): N 120.400 120.400 120.009 0.391 RESID 77 (I): HA 3.911 3.911 3.961 -0.050 RESID 77 (I): C 175.577 175.577 177.812 -2.235 RESID 77 (I): CA 61.264 61.264 63.773 -2.509 RESID 77 (I): CB 35.379 35.379 37.848 -2.469 RESID 77 (I): H 8.044 8.044 8.133 -0.089 RESID 78 (E): N 120.562 120.562 120.724 -0.162 RESID 78 (E): HA 4.062 4.062 4.113 -0.051 RESID 78 (E): C 176.596 176.596 177.971 -1.375 RESID 78 (E): CA 56.355 56.355 59.551 -3.196 RESID 78 (E): CB 27.668 27.668 29.149 -1.481 RESID 78 (E): H 7.548 7.548 8.085 -0.537 RESID 79 (A): N 122.789 122.789 119.568 3.221 RESID 79 (A): HA 3.923 3.923 4.332 -0.409 RESID 79 (A): C 175.736 175.736 177.562 -1.826 RESID 79 (A): CA 52.649 52.649 53.597 -0.948 RESID 79 (A): CB 15.305 15.305 18.596 -3.291 RESID 79 (A): H 9.279 9.279 8.416 0.863 RESID 80 (A): N 118.643 118.643 118.558 0.085 RESID 80 (A): HA 4.001 4.001 4.688 -0.687 RESID 80 (A): C 177.943 177.943 176.725 1.218 RESID 80 (A): CA 52.521 52.521 52.024 0.497 RESID 80 (A): CB 15.281 15.281 19.584 -4.303 RESID 80 (A): H 7.688 7.688 7.659 0.029 RESID 81 (Q): N 116.877 116.877 116.636 0.241 RESID 81 (Q): HA 4.015 4.015 4.464 -0.449 RESID 81 (Q): CA 55.760 55.760 56.413 -0.653 RESID 81 (Q): CB 25.786 25.786 29.789 -4.003 RESID 81 (Q): H 7.593 7.593 7.803 -0.210 RESID 82 (L): N 119.946 119.946 123.354 -3.408 RESID 82 (L): HA 4.121 4.121 4.056 0.065 RESID 82 (L): C 175.358 175.358 178.304 -2.946 RESID 82 (L): CA 54.781 54.781 57.703 -2.922 RESID 82 (L): CB 38.240 38.240 40.900 -2.660 RESID 82 (L): H 8.258 8.258 8.271 -0.013 RESID 83 (L): N 119.288 119.288 119.633 -0.345 RESID 83 (L): HA 3.585 3.585 3.922 -0.337 RESID 83 (L): C 175.365 175.365 178.414 -3.049 RESID 83 (L): CA 56.142 56.142 57.576 -1.434 RESID 83 (L): CB 38.875 38.875 41.623 -2.748 RESID 83 (L): H 8.407 8.407 8.210 0.197 RESID 84 (Q): N 115.391 115.391 118.379 -2.988 RESID 84 (Q): HA 3.878 3.878 4.041 -0.163 RESID 84 (Q): C 176.472 176.472 178.507 -2.035 RESID 84 (Q): CA 56.142 56.142 58.705 -2.563 RESID 84 (Q): CB 25.733 25.733 29.017 -3.284 RESID 84 (Q): H 7.347 7.347 7.872 -0.525 RESID 85 (I): N 119.593 119.593 121.810 -2.217 RESID 85 (I): HA 3.607 3.607 3.632 -0.025 RESID 85 (I): CA 61.779 61.779 64.485 -2.706 RESID 85 (I): CB 35.948 35.948 37.825 -1.877 RESID 85 (I): H 7.650 7.650 7.310 0.340 RESID 86 (L): N 116.537 116.537 117.753 -1.216 RESID 86 (L): HA 3.757 3.757 4.089 -0.332 RESID 86 (L): C 177.610 177.610 178.182 -0.572 RESID 86 (L): CA 54.521 54.521 56.504 -1.983 RESID 86 (L): CB 39.226 39.226 40.429 -1.203 RESID 86 (L): H 8.410 8.410 8.249 0.161 RESID 87 (Q): N 115.959 115.959 117.441 -1.482 RESID 87 (Q): HA 4.009 4.009 4.289 -0.280 RESID 87 (Q): C 174.156 174.156 176.497 -2.341 RESID 87 (Q): CA 55.735 55.735 56.804 -1.069 RESID 87 (Q): CB 25.516 25.516 29.171 -3.655 RESID 87 (Q): H 8.406 8.406 7.494 0.912 RESID 88 (A): N 120.044 120.044 121.947 -1.903 RESID 88 (A): HA 4.338 4.338 4.495 -0.157 RESID 88 (A): C 174.373 174.373 176.648 -2.275 RESID 88 (A): CA 48.933 48.933 51.906 -2.973 RESID 88 (A): CB 16.681 16.681 19.713 -3.032 RESID 88 (A): H 7.110 7.110 7.637 -0.527 RESID 89 (L): N 119.696 119.696 118.641 1.055 RESID 89 (L): HA 3.929 3.929 4.485 -0.556 RESID 89 (L): C 175.387 175.387 175.518 -0.131 RESID 89 (L): CA 53.364 53.364 53.949 -0.585 RESID 89 (L): CB 39.775 39.775 44.281 -4.506 RESID 89 (L): H 6.693 6.693 7.193 -0.500 RESID 90 (H): N 120.136 120.136 114.930 5.206 RESID 90 (H): HA 4.419 4.419 4.963 -0.544 RESID 90 (H): CA 50.226 50.226 53.709 -3.483 RESID 90 (H): CB 27.853 27.853 28.963 -1.110 RESID 90 (H): H 8.299 8.299 8.119 0.180 RESID 91 (P): HA 4.367 4.367 4.787 -0.420 RESID 91 (P): CA 60.550 60.550 61.562 -1.012 RESID 91 (P): CB 29.416 29.416 32.142 -2.726 RESID 92 (P): HA 4.815 4.815 4.396 0.419 RESID 92 (P): CA 59.812 59.812 62.779 -2.967 RESID 92 (P): CB 30.119 30.119 31.930 -1.811 RESID 93 (L): N 121.469 121.469 122.033 -0.564 RESID 93 (L): HA 3.954 3.954 4.472 -0.518 RESID 93 (L): CA 53.500 53.500 54.005 -0.505 RESID 93 (L): CB 39.889 39.889 40.037 -0.148 RESID 93 (L): H 8.404 8.404 7.880 0.524 RESID 94 (T): HA 5.276 5.276 4.471 0.805 RESID 94 (T): CA 57.077 57.077 61.889 -4.812 RESID 94 (T): CB 69.076 69.076 68.153 0.923 RESID 95 (I): N 121.239 121.239 126.398 -5.159 RESID 95 (I): HA 4.184 4.184 4.099 0.085 RESID 95 (I): CA 58.054 58.054 61.616 -3.562 RESID 95 (I): CB 37.534 37.534 38.777 -1.243 RESID 95 (I): H 8.317 8.317 7.760 0.557 RESID 96 (D): N 130.909 130.909 125.420 5.489 RESID 96 (D): HA 4.292 4.292 4.276 0.016 RESID 96 (D): CA 53.001 53.001 55.806 -2.805 RESID 96 (D): CB 37.114 37.114 40.711 -3.597 RESID 96 (D): H 9.837 9.837 8.944 0.893 RESID 97 (G): N 102.578 102.578 107.518 -4.940 RESID 97 (G): C 170.992 170.992 173.965 -2.973 RESID 97 (G): CA 42.754 42.754 45.231 -2.477 RESID 97 (G): H 8.638 8.638 7.887 0.751 RESID 98 (K): N 120.330 120.330 118.895 1.435 RESID 98 (K): HA 4.629 4.629 4.869 -0.240 RESID 98 (K): C 172.675 172.675 174.807 -2.132 RESID 98 (K): CA 50.304 50.304 53.643 -3.339 RESID 98 (K): CB 31.136 31.136 35.034 -3.898 RESID 98 (K): H 7.440 7.440 7.965 -0.525 RESID 99 (T): N 119.612 119.612 111.812 7.800 RESID 99 (T): HA 4.356 4.356 4.636 -0.280 RESID 99 (T): C 171.511 171.511 172.918 -1.407 RESID 99 (T): CA 60.382 60.382 59.978 0.404 RESID 99 (T): CB 65.967 65.967 71.138 -5.171 RESID 99 (T): H 8.626 8.626 8.230 0.396 RESID 100 (I): N 129.389 129.389 120.370 9.019 RESID 100 (I): HA 4.358 4.358 4.556 -0.198 RESID 100 (I): C 172.710 172.710 176.067 -3.357 RESID 100 (I): CA 55.202 55.202 59.109 -3.908 RESID 100 (I): CB 34.925 34.925 38.067 -3.142 RESID 100 (I): H 8.463 8.463 8.348 0.115 RESID 101 (N): N 123.767 123.767 124.379 -0.612 RESID 101 (N): HA 4.904 4.904 4.787 0.117 RESID 101 (N): C 170.860 170.860 174.679 -3.819 RESID 101 (N): CA 49.884 49.884 53.034 -3.150 RESID 101 (N): CB 38.364 38.364 39.903 -1.539 RESID 101 (N): H 7.878 7.878 8.161 -0.283 RESID 102 (V): N 122.207 122.207 119.196 3.011 RESID 102 (V): HA 4.933 4.933 4.268 0.665 RESID 102 (V): C 175.222 175.222 174.036 1.186 RESID 102 (V): CA 57.981 57.981 61.330 -3.349 RESID 102 (V): CB 31.183 31.183 33.102 -1.919 RESID 102 (V): H 8.503 8.503 8.288 0.215 RESID 103 (E): N 124.079 124.079 128.812 -4.733 RESID 103 (E): HA 4.557 4.557 4.552 0.005 RESID 103 (E): CA 51.772 51.772 55.313 -3.541 RESID 103 (E): CB 31.226 31.226 33.525 -2.299 RESID 103 (E): H 8.627 8.627 8.571 0.056 RESID 104 (F): N 121.287 121.287 118.116 3.171 RESID 104 (F): HA 5.047 5.047 5.152 -0.105 RESID 104 (F): C 173.023 173.023 174.171 -1.148 RESID 104 (F): CA 55.305 55.305 54.072 1.233 RESID 104 (F): CB 38.342 38.342 41.832 -3.490 RESID 104 (F): H 8.778 8.778 8.570 0.208 RESID 105 (A): N 127.703 127.703 121.066 6.637 RESID 105 (A): HA 4.278 4.278 4.359 -0.081 RESID 105 (A): C 172.939 172.939 175.263 -2.324 RESID 105 (A): CA 48.936 48.936 52.067 -3.131 RESID 105 (A): CB 17.822 17.822 19.797 -1.974 RESID 105 (A): H 8.630 8.630 8.426 0.204 RESID 106 (K): N 121.259 121.259 121.335 -0.076 RESID 106 (K): HA 4.211 4.211 4.211 -0.000 RESID 106 (K): C 174.939 174.939 176.178 -1.239 RESID 106 (K): CA 52.995 52.995 55.802 -2.807 RESID 106 (K): CB 30.290 30.290 32.210 -1.920 RESID 106 (K): H 8.289 8.289 7.052 1.237 RESID 107 (G): N 111.965 111.965 115.605 -3.640 RESID 107 (G): C 171.215 171.215 172.589 -1.374 RESID 107 (G): CA 42.651 42.651 44.505 -1.854 RESID 107 (G): H 8.921 8.921 8.234 0.687 RESID 108 (S): N 114.479 114.479 116.485 -2.006 RESID 108 (S): HA 4.294 4.294 4.589 -0.295 RESID 108 (S): C 172.040 172.040 172.554 -0.514 RESID 108 (S): CA 55.336 55.336 58.173 -2.837 RESID 108 (S): H 8.197 8.197 7.813 0.384 RESID 109 (K): N 123.374 123.374 122.722 0.652 RESID 109 (K): HA 4.198 4.198 4.801 -0.603 RESID 109 (K): C 173.967 173.967 175.891 -1.924 RESID 109 (K): CA 53.730 53.730 54.999 -1.269 RESID 109 (K): CB 30.137 30.137 34.216 -4.079 RESID 109 (K): H 8.306 8.306 8.416 -0.110 RESID 110 (R): N 134.189 134.189 123.119 11.070 RESID 110 (R): HA 4.542 4.542 4.559 -0.017 RESID 110 (R): C 173.119 173.119 175.130 -2.011 RESID 110 (R): CA 52.474 52.474 56.010 -3.536 RESID 110 (R): CB 32.296 32.296 31.131 1.165 RESID 111 (D): N 123.210 123.210 123.368 -0.158 RESID 111 (D): HA 4.519 4.519 4.826 -0.307 RESID 111 (D): C 174.187 174.187 175.286 -1.099 RESID 111 (D): CA 52.307 52.307 54.197 -1.890 RESID 111 (D): CB 40.206 40.206 41.828 -1.622 RESID 111 (D): H 8.523 8.523 8.459 0.064 RESID 112 (M): HA 4.330 4.330 5.019 -0.689 RESID 112 (M): CA 53.074 53.074 54.612 -1.538 RESID 112 (M): CB 30.057 30.057 35.231 -5.174 RESID 113 (A): N 124.061 124.061 125.244 -1.183 RESID 113 (A): HA 4.229 4.229 4.898 -0.669 RESID 113 (A): C 175.243 175.243 176.031 -0.788 RESID 113 (A): CA 49.967 49.967 52.769 -2.801 RESID 113 (A): CB 16.436 16.436 20.178 -3.743 RESID 113 (A): H 8.214 8.214 8.933 -0.719 RESID 114 (S): N 114.286 114.286 113.474 0.812 RESID 114 (S): HA 4.376 4.376 4.451 -0.075 RESID 114 (S): CA 55.596 55.596 57.703 -2.107 RESID 114 (S): CB 61.009 61.009 63.663 -2.654 RESID 114 (S): H 8.124 8.124 8.068 0.056 RESID 119 (R): N 122.813 122.813 120.787 2.026 RESID 119 (R): HA 4.294 4.294 4.583 -0.289 RESID 119 (R): C 173.654 173.654 175.478 -1.824 RESID 119 (R): CA 53.701 53.701 55.931 -2.230 RESID 119 (R): CB 28.140 28.140 31.006 -2.866 RESID 119 (R): H 8.246 8.246 8.243 0.003 RESID 120 (I): N 121.624 121.624 119.199 2.425 RESID 120 (I): HA 4.099 4.099 4.691 -0.592 RESID 120 (I): C 173.651 173.651 175.799 -2.148 RESID 120 (I): CA 58.593 58.593 59.986 -1.393 RESID 120 (I): CB 36.091 36.091 39.625 -3.534 RESID 120 (I): H 8.084 8.084 8.068 0.016 RESID 121 (S): N 119.953 119.953 115.450 4.503 RESID 121 (S): HA 4.378 4.378 4.597 -0.219 RESID 121 (S): C 170.780 170.780 173.725 -2.945 RESID 121 (S): CA 55.506 55.506 57.856 -2.350 RESID 121 (S): CB 61.571 61.571 64.169 -2.598 RESID 121 (S): H 8.300 8.300 8.267 0.033 RESID 123 (A): N 119.892 119.892 120.736 -0.844 RESID 123 (A): HA 4.102 4.102 4.417 -0.315 RESID 123 (A): CA 58.473 58.473 52.279 6.194 RESID 123 (A): H 8.305 8.305 8.338 -0.033 RESID 124 (S): N 122.264 122.264 113.108 9.156 RESID 124 (S): HA 4.384 4.384 5.214 -0.830 RESID 124 (S): CA 55.632 55.632 58.247 -2.615 RESID 124 (S): CB 60.925 60.925 65.831 -4.906 RESID 124 (S): H 8.353 8.353 8.461 -0.108 RESID 125 (V): N 121.433 121.433 120.080 1.353 RESID 125 (V): HA 4.073 4.073 4.975 -0.902 RESID 125 (V): C 173.240 173.240 173.882 -0.642 RESID 125 (V): CA 59.588 59.588 62.048 -2.460 RESID 125 (V): CB 30.198 30.198 33.989 -3.791 RESID 125 (V): H 8.014 8.014 8.729 -0.715 RESID 126 (A): N 127.185 127.185 127.814 -0.629 RESID 126 (A): HA 4.278 4.278 4.779 -0.501 RESID 126 (A): C 175.118 175.118 175.451 -0.333 RESID 126 (A): CA 49.919 49.919 51.887 -1.968 RESID 126 (A): CB 16.532 16.532 20.904 -4.372 RESID 126 (A): H 8.277 8.277 8.318 -0.041 RESID 127 (S): N 115.148 115.148 114.019 1.129 RESID 127 (S): HA 4.420 4.420 4.483 -0.063 RESID 127 (S): C 172.168 172.168 173.313 -1.145 RESID 127 (S): CA 55.770 55.770 58.077 -2.307 RESID 127 (S): CB 58.992 58.992 63.980 -4.988 RESID 127 (S): H 8.249 8.249 8.507 -0.258 RESID 128 (T): N 115.498 115.498 115.056 0.442 RESID 128 (T): C 171.392 171.392 173.549 -2.157 RESID 128 (T): CA 59.083 59.083 62.330 -3.247 RESID 128 (T): H 8.050 8.050 7.854 0.196 RESID 129 (A): N 126.543 126.543 128.015 -1.472 RESID 129 (A): HA 4.236 4.236 4.696 -0.460 RESID 129 (A): C 174.650 174.650 175.699 -1.049 RESID 129 (A): CA 49.794 49.794 51.816 -2.022 RESID 129 (A): CB 16.538 16.538 20.162 -3.624 RESID 129 (A): H 8.160 8.160 8.390 -0.230 RESID 130 (I): N 120.371 120.371 118.037 2.334 RESID 130 (I): HA 4.099 4.099 5.049 -0.950 RESID 130 (I): C 173.651 173.651 175.597 -1.946 RESID 130 (I): CA 58.513 58.513 60.806 -2.293 RESID 130 (I): CB 36.091 36.091 40.161 -4.070 RESID 130 (I): H 8.043 8.043 9.226 -1.183 N HA C CA CB H RESID 5 (V): 2.147 -0.337 -1.520 -2.436 -2.242 -0.236 RESID 6 (L): 0.156 -0.572 -1.347 -2.284 -4.500 0.092 RESID 7 (A): 1.157 -0.483 -0.828 -1.553 -4.008 -0.200 RESID 8 (S): 2.416 -0.257 -2.049 -1.897 -2.772 0.101 RESID 9 (Q): -2.544 -0.163 -1.266 -2.415 -2.778 -0.441 RESID 10 (A): -1.598 -0.479 -1.263 -2.287 -3.028 -0.360 RESID 11 (L): -0.026 -0.712 -1.261 -1.695 -4.034 -0.127 RESID 12 (S): -0.452 ----- -0.926 -2.676 -8.062 -0.797 RESID 13 (Q): -0.040 -0.682 ----- -0.496 ----- -0.401 RESID 14 (G): 0.410 ----- ----- -2.027 ----- 0.002 RESID 15 (S): 1.532 -0.274 ----- -1.755 -4.702 0.008 RESID 16 (E): -2.371 -0.023 ----- -3.535 7.013 -0.096 RESID 17 (P): ----- ----- ----- 2.615 ----- ----- RESID 22 (A): 1.368 -0.682 ----- -1.344 -3.686 -0.416 RESID 23 (N): -3.162 -0.163 -1.522 -1.538 -4.386 -0.170 RESID 24 (D): -0.212 -0.251 ----- -2.922 -2.152 -0.224 RESID 25 (T): -1.665 0.637 ----- -2.753 -3.128 -0.260 RESID 26 (I): 2.116 0.082 -2.739 -2.259 -1.238 0.565 RESID 27 (I): 3.606 -0.039 -2.645 -1.949 -4.327 1.391 RESID 28 (L): 4.428 0.074 -3.209 -3.079 -4.744 0.315 RESID 29 (R): 0.545 0.083 -3.029 -2.607 -2.242 0.117 RESID 30 (N): -2.621 -0.060 -1.653 -2.441 -2.008 -0.524 RESID 31 (L): -4.838 -0.679 0.659 -1.528 -5.351 0.265 RESID 32 (N): 4.490 -0.521 ----- -1.791 -2.130 1.711 RESID 33 (P): ----- 0.134 ----- -3.618 -1.303 ----- RESID 34 (H): -1.641 -0.391 ----- -1.992 -4.745 0.463 RESID 35 (S): 1.330 0.311 ----- ----- -3.381 0.461 RESID 36 (T): -0.802 -0.182 ----- -3.377 -1.072 0.534 RESID 37 (M): -0.290 -0.453 ----- -2.207 -3.211 0.017 RESID 38 (D): -5.100 -0.064 ----- -3.333 -2.116 -0.712 RESID 39 (S): 2.403 0.154 -1.602 -3.212 -1.135 0.259 RESID 40 (I): 1.303 -0.265 -3.644 -1.664 -2.189 0.598 RESID 41 (L): -1.773 -0.119 -1.218 -2.373 -3.013 0.236 RESID 42 (G): -0.575 ----- -1.760 -1.651 ----- 0.161 RESID 43 (A): -1.913 0.023 -2.319 -3.105 -1.440 -0.076 RESID 44 (L): -3.242 -0.123 -4.761 -2.769 -1.937 -0.422 RESID 45 (A): -0.917 0.261 ----- -3.191 -1.802 -0.450 RESID 46 (P): ----- -0.160 ----- -2.428 -3.196 ----- RESID 47 (Y): -3.368 -0.214 ----- -1.773 -0.919 0.452 RESID 48 (A): -0.122 -0.303 -3.386 -2.069 -1.754 0.817 RESID 49 (V): 1.956 -0.527 -2.152 -1.881 -2.856 -0.115 RESID 50 (L): 5.868 -0.218 -2.239 -3.810 -1.225 0.285 RESID 51 (S): 1.918 -0.181 -1.576 -3.341 -1.962 -0.258 RESID 52 (S): 1.873 -0.005 -2.710 -2.165 -3.218 0.403 RESID 53 (S): -2.384 -0.082 ----- -2.837 -3.121 -0.192 RESID 54 (N): -3.449 0.178 -4.931 -3.685 -0.007 0.214 RESID 55 (V): -1.659 0.590 -4.485 -4.178 -0.873 0.119 RESID 56 (R): -3.396 0.078 -1.728 -3.044 -2.959 0.010 RESID 57 (V): -2.235 -0.248 -1.984 -1.234 -3.278 0.180 RESID 58 (I): -2.071 -0.025 -3.146 -3.366 -4.830 -0.625 RESID 59 (K): 5.170 -0.076 -2.382 -2.345 -2.383 0.635 RESID 60 (D): 3.084 -0.098 -2.871 -4.028 -2.173 0.000 RESID 61 (K): 6.592 -0.436 -3.034 -1.969 -3.162 0.341 RESID 62 (Q): -1.267 0.035 -1.987 -2.588 -3.057 0.022 RESID 63 (T): -3.381 -0.281 ----- -0.420 -1.997 -0.170 RESID 64 (Q): -5.666 -0.837 -3.075 -0.266 -4.776 -0.312 RESID 65 (L): -0.298 -0.107 -2.226 -2.528 -3.884 0.294 RESID 66 (N): 0.011 0.147 -4.732 -3.594 -2.374 0.628 RESID 67 (R): -4.880 -0.255 ----- -2.897 -1.968 -0.274 RESID 68 (G): 0.593 ----- ----- -2.475 ----- 0.783 RESID 69 (F): -1.361 0.462 -2.620 -2.966 -1.694 -0.781 RESID 70 (A): -0.077 0.740 -2.791 -3.758 -0.792 0.872 RESID 71 (F): 0.400 0.157 -1.379 -3.551 -4.550 0.248 RESID 72 (I): 2.619 0.191 ----- -3.284 -4.932 0.286 RESID 73 (Q): 1.104 0.749 ----- -3.584 -0.722 0.871 RESID 74 (L): 2.166 0.149 ----- -2.254 -1.183 0.018 RESID 75 (S): ----- -0.302 ----- -2.562 -3.368 ----- RESID 76 (T): -0.146 -0.074 -0.738 -1.204 -2.417 -0.085 RESID 77 (I): 0.391 -0.050 -2.235 -2.509 -2.469 -0.089 RESID 78 (E): -0.162 -0.051 -1.375 -3.196 -1.481 -0.537 RESID 79 (A): 3.221 -0.409 -1.826 -0.948 -3.291 0.863 RESID 80 (A): 0.085 -0.687 1.218 0.497 -4.303 0.029 RESID 81 (Q): 0.241 -0.449 ----- -0.653 -4.003 -0.210 RESID 82 (L): -3.408 0.065 -2.946 -2.922 -2.660 -0.013 RESID 83 (L): -0.345 -0.337 -3.049 -1.434 -2.748 0.197 RESID 84 (Q): -2.988 -0.163 -2.035 -2.563 -3.284 -0.525 RESID 85 (I): -2.217 -0.025 ----- -2.706 -1.877 0.340 RESID 86 (L): -1.216 -0.332 -0.572 -1.983 -1.203 0.161 RESID 87 (Q): -1.482 -0.280 -2.341 -1.069 -3.655 0.912 RESID 88 (A): -1.903 -0.157 -2.275 -2.973 -3.032 -0.527 RESID 89 (L): 1.055 -0.556 -0.131 -0.585 -4.506 -0.500 RESID 90 (H): 5.206 -0.544 ----- -3.483 -1.110 0.180 RESID 91 (P): ----- -0.420 ----- -1.012 -2.726 ----- RESID 92 (P): ----- 0.419 ----- -2.967 -1.811 ----- RESID 93 (L): -0.564 -0.518 ----- -0.505 -0.148 0.524 RESID 94 (T): ----- 0.805 ----- -4.812 0.923 ----- RESID 95 (I): -5.159 0.085 ----- -3.562 -1.243 0.557 RESID 96 (D): 5.489 0.016 ----- -2.805 -3.597 0.893 RESID 97 (G): -4.940 ----- -2.973 -2.477 ----- 0.751 RESID 98 (K): 1.435 -0.240 -2.132 -3.339 -3.898 -0.525 RESID 99 (T): 7.800 -0.280 -1.407 0.404 -5.171 0.396 RESID 100 (I): 9.019 -0.198 -3.357 -3.908 -3.142 0.115 RESID 101 (N): -0.612 0.117 -3.819 -3.150 -1.539 -0.283 RESID 102 (V): 3.011 0.665 1.186 -3.349 -1.919 0.215 RESID 103 (E): -4.733 0.005 ----- -3.541 -2.299 0.056 RESID 104 (F): 3.171 -0.105 -1.148 1.233 -3.490 0.208 RESID 105 (A): 6.637 -0.081 -2.324 -3.131 -1.974 0.204 RESID 106 (K): -0.076 -0.000 -1.239 -2.807 -1.920 1.237 RESID 107 (G): -3.640 ----- -1.374 -1.854 ----- 0.687 RESID 108 (S): -2.006 -0.295 -0.514 -2.837 ----- 0.384 RESID 109 (K): 0.652 -0.603 -1.924 -1.269 -4.079 -0.110 RESID 110 (R): 11.070 -0.017 -2.011 -3.536 1.165 ----- RESID 111 (D): -0.158 -0.307 -1.099 -1.890 -1.622 0.064 RESID 112 (M): ----- -0.689 ----- -1.538 -5.174 ----- RESID 113 (A): -1.183 -0.669 -0.788 -2.801 -3.743 -0.719 RESID 114 (S): 0.812 -0.075 ----- -2.107 -2.654 0.056 RESID 119 (R): 2.026 -0.289 -1.824 -2.230 -2.866 0.003 RESID 120 (I): 2.425 -0.592 -2.148 -1.393 -3.534 0.016 RESID 121 (S): 4.503 -0.219 -2.945 -2.350 -2.598 0.033 RESID 123 (A): -0.844 -0.315 ----- 6.194 ----- -0.033 RESID 124 (S): 9.156 -0.830 ----- -2.615 -4.906 -0.108 RESID 125 (V): 1.353 -0.902 -0.642 -2.460 -3.791 -0.715 RESID 126 (A): -0.629 -0.501 -0.333 -1.968 -4.372 -0.041 RESID 127 (S): 1.129 -0.063 -1.145 -2.307 -4.988 -0.258 RESID 128 (T): 0.442 ----- -2.157 -3.247 ----- 0.196 RESID 129 (A): -1.472 -0.460 -1.049 -2.022 -3.624 -0.230 RESID 130 (I): 2.334 -0.950 -1.946 -2.293 -4.070 -1.183 DATA CS_STAT_INFO N RMS: 3.173 ppm Count: 110 Average Difference: -0.331 +/- 3.170 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 109 Average Difference: 0.171 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 2.303 ppm Count: 78 Average Difference: 1.978 +/- 1.186 ppm DATA CS_STAT_INFO CA RMS: 2.634 ppm Count: 117 Average Difference: 2.257 +/- 1.363 ppm DATA CS_STAT_INFO CB RMS: 3.223 ppm Count: 107 Average Difference: 2.728 +/- 1.725 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 109 Average Difference: -0.081 +/- 0.479 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.117 110.117 108.652 1.465 RESID 4 (G): C 171.413 171.413 173.053 -1.640 RESID 4 (G): CA 42.667 42.667 44.799 -2.132 RESID 4 (G): H 8.391 8.391 8.353 0.038 RESID 5 (V): N 119.501 119.501 118.318 1.183 RESID 5 (V): HA 4.018 4.018 4.463 -0.445 RESID 5 (V): C 173.738 173.738 175.289 -1.551 RESID 5 (V): CA 59.923 59.923 62.706 -2.783 RESID 5 (V): CB 30.111 30.111 31.478 -1.367 RESID 5 (V): H 7.951 7.951 8.216 -0.265 RESID 6 (L): N 125.484 125.484 124.789 0.695 RESID 6 (L): HA 4.280 4.280 5.014 -0.734 RESID 6 (L): C 174.708 174.708 175.429 -0.721 RESID 6 (L): CA 52.535 52.535 54.461 -1.926 RESID 6 (L): CB 39.586 39.586 44.301 -4.715 RESID 6 (L): H 8.248 8.248 8.192 0.056 RESID 7 (A): N 124.939 124.939 124.042 0.897 RESID 7 (A): HA 4.234 4.234 4.662 -0.428 RESID 7 (A): C 174.865 174.865 176.162 -1.297 RESID 7 (A): CA 50.136 50.136 51.657 -1.521 RESID 7 (A): CB 16.500 16.500 20.609 -4.109 RESID 7 (A): H 8.241 8.241 8.399 -0.158 RESID 8 (S): N 117.901 117.901 116.289 1.612 RESID 8 (S): HA 4.377 4.377 4.568 -0.191 RESID 8 (S): C 172.221 172.221 174.327 -2.106 RESID 8 (S): CA 56.008 56.008 58.789 -2.781 RESID 8 (S): CB 61.008 61.008 63.893 -2.885 RESID 8 (S): H 8.347 8.347 8.387 -0.040 RESID 9 (Q): N 122.019 122.019 121.663 0.356 RESID 9 (Q): HA 4.302 4.302 4.423 -0.121 RESID 9 (Q): C 173.160 173.160 174.857 -1.697 RESID 9 (Q): CA 53.470 53.470 56.144 -2.674 RESID 9 (Q): CB 26.663 26.663 29.393 -2.731 RESID 9 (Q): H 8.240 8.240 8.516 -0.276 RESID 10 (A): N 124.490 124.490 123.635 0.855 RESID 10 (A): HA 4.238 4.238 4.849 -0.611 RESID 10 (A): C 175.142 175.142 175.681 -0.539 RESID 10 (A): CA 50.121 50.121 51.543 -1.422 RESID 10 (A): CB 16.322 16.322 20.095 -3.772 RESID 10 (A): H 8.132 8.132 8.529 -0.397 RESID 11 (L): N 120.785 120.785 122.339 -1.554 RESID 11 (L): HA 4.278 4.278 4.972 -0.694 RESID 11 (L): C 174.929 174.929 176.517 -1.588 RESID 11 (L): CA 52.612 52.612 55.866 -3.254 RESID 11 (L): CB 39.647 39.647 43.138 -3.491 RESID 11 (L): H 8.088 8.088 8.809 -0.721 RESID 12 (S): N 116.121 116.121 113.762 2.359 RESID 12 (S): C 171.977 171.977 172.898 -0.921 RESID 12 (S): CA 55.621 55.621 57.745 -2.124 RESID 12 (S): CB 56.041 56.041 65.331 -9.290 RESID 12 (S): H 8.170 8.170 8.542 -0.372 RESID 13 (Q): N 122.139 122.139 119.089 3.050 RESID 13 (Q): HA 4.312 4.312 5.153 -0.841 RESID 13 (Q): CA 54.059 54.059 54.303 -0.244 RESID 13 (Q): H 8.368 8.368 8.777 -0.409 RESID 14 (G): N 109.259 109.259 109.996 -0.737 RESID 14 (G): CA 42.970 42.970 45.026 -2.056 RESID 14 (G): H 8.378 8.378 8.960 -0.582 RESID 15 (S): N 115.486 115.486 116.674 -1.188 RESID 15 (S): HA 4.378 4.378 4.937 -0.559 RESID 15 (S): CA 55.853 55.853 57.409 -1.556 RESID 15 (S): CB 59.406 59.406 66.460 -7.054 RESID 15 (S): H 8.085 8.085 8.441 -0.356 RESID 16 (E): N 120.501 120.501 122.384 -1.883 RESID 16 (E): HA 4.664 4.664 4.663 0.001 RESID 16 (E): CA 50.628 50.628 54.537 -3.909 RESID 16 (E): CB 36.442 36.442 29.747 6.695 RESID 16 (E): H 8.376 8.376 8.556 -0.180 RESID 17 (P): CA 65.700 65.700 62.856 2.844 RESID 22 (A): N 124.130 124.130 123.956 0.174 RESID 22 (A): HA 4.178 4.178 4.336 -0.158 RESID 22 (A): CA 49.746 49.746 52.058 -2.312 RESID 22 (A): CB 16.789 16.789 18.865 -2.076 RESID 22 (A): H 8.096 8.096 8.419 -0.323 RESID 23 (N): N 117.516 117.516 120.402 -2.886 RESID 23 (N): HA 4.672 4.672 4.957 -0.285 RESID 23 (N): C 171.179 171.179 173.501 -2.322 RESID 23 (N): CA 50.084 50.084 51.763 -1.679 RESID 23 (N): CB 36.737 36.737 40.984 -4.247 RESID 23 (N): H 8.037 8.037 8.496 -0.459 RESID 24 (D): N 118.387 118.387 120.499 -2.112 RESID 24 (D): HA 4.676 4.676 5.011 -0.335 RESID 24 (D): CA 50.660 50.660 53.729 -3.069 RESID 24 (D): CB 40.670 40.670 42.046 -1.376 RESID 24 (D): H 8.198 8.198 8.578 -0.380 RESID 25 (T): N 114.224 114.224 118.124 -3.900 RESID 25 (T): HA 5.275 5.275 5.146 0.129 RESID 25 (T): CA 59.162 59.162 61.842 -2.680 RESID 25 (T): CB 68.849 68.849 71.531 -2.682 RESID 25 (T): H 8.090 8.090 8.528 -0.438 RESID 26 (I): N 126.637 126.637 127.101 -0.464 RESID 26 (I): HA 4.650 4.650 4.150 0.500 RESID 26 (I): C 171.500 171.500 174.980 -3.480 RESID 26 (I): CA 56.930 56.930 63.159 -6.229 RESID 26 (I): CB 38.159 38.159 38.715 -0.556 RESID 26 (I): H 9.314 9.314 8.597 0.717 RESID 27 (I): N 126.764 126.764 124.209 2.555 RESID 27 (I): HA 4.955 4.955 5.105 -0.150 RESID 27 (I): C 171.462 171.462 174.375 -2.913 RESID 27 (I): CA 56.909 56.909 59.608 -2.699 RESID 27 (I): CB 38.397 38.397 41.995 -3.598 RESID 27 (I): H 9.280 9.280 8.563 0.717 RESID 28 (L): N 125.666 125.666 129.882 -4.216 RESID 28 (L): HA 4.858 4.858 4.787 0.071 RESID 28 (L): C 172.714 172.714 176.621 -3.907 RESID 28 (L): CA 50.153 50.153 54.093 -3.940 RESID 28 (L): CB 39.943 39.943 41.319 -1.376 RESID 28 (L): H 8.791 8.791 8.161 0.630 RESID 29 (R): N 119.656 119.656 119.322 0.334 RESID 29 (R): HA 5.023 5.023 4.845 0.178 RESID 29 (R): C 172.927 172.927 176.372 -3.445 RESID 29 (R): CA 51.933 51.933 54.550 -2.617 RESID 29 (R): CB 31.298 31.298 33.600 -2.302 RESID 29 (R): H 8.742 8.742 7.965 0.777 RESID 30 (N): N 115.104 115.104 115.088 0.016 RESID 30 (N): HA 4.319 4.319 4.401 -0.082 RESID 30 (N): C 172.025 172.025 174.336 -2.311 RESID 30 (N): CA 51.550 51.550 54.346 -2.796 RESID 30 (N): CB 35.656 35.656 38.072 -2.416 RESID 30 (N): H 8.292 8.292 8.898 -0.606 RESID 31 (L): N 113.394 113.394 118.031 -4.637 RESID 31 (L): HA 3.915 3.915 4.217 -0.302 RESID 31 (L): C 175.815 175.815 177.235 -1.420 RESID 31 (L): CA 52.148 52.148 56.291 -4.143 RESID 31 (L): CB 39.876 39.876 42.331 -2.455 RESID 31 (L): H 7.602 7.602 7.520 0.082 RESID 32 (N): N 123.357 123.357 118.388 4.969 RESID 32 (N): HA 4.476 4.476 5.148 -0.672 RESID 32 (N): CA 48.784 48.784 50.944 -2.160 RESID 32 (N): CB 36.284 36.284 39.418 -3.134 RESID 32 (N): H 9.816 9.816 8.464 1.352 RESID 33 (P): HA 4.339 4.339 4.484 -0.145 RESID 33 (P): CA 61.514 61.514 65.342 -3.828 RESID 33 (P): CB 30.320 30.320 32.175 -1.855 RESID 34 (H): N 111.187 111.187 114.844 -3.657 RESID 34 (H): HA 4.402 4.402 4.640 -0.238 RESID 34 (H): CA 53.125 53.125 55.262 -2.137 RESID 34 (H): CB 25.760 25.760 29.447 -3.687 RESID 34 (H): H 8.856 8.856 8.447 0.409 RESID 35 (S): N 118.219 118.219 116.987 1.232 RESID 35 (S): HA 4.718 4.718 4.464 0.254 RESID 35 (S): CB 60.222 60.222 63.740 -3.518 RESID 35 (S): H 8.262 8.262 7.590 0.672 RESID 36 (T): N 114.157 114.157 116.994 -2.837 RESID 36 (T): HA 4.545 4.545 4.392 0.153 RESID 36 (T): CA 56.508 56.508 61.523 -5.015 RESID 36 (T): CB 70.051 70.051 70.080 -0.029 RESID 36 (T): H 8.451 8.451 8.447 0.005 RESID 37 (M): N 119.815 119.815 122.838 -3.023 RESID 37 (M): HA 3.943 3.943 4.000 -0.057 RESID 37 (M): CA 56.204 56.204 59.449 -3.245 RESID 37 (M): CB 28.959 28.959 32.454 -3.495 RESID 37 (M): H 8.928 8.928 8.856 0.072 RESID 38 (D): N 115.357 115.357 118.708 -3.351 RESID 38 (D): HA 4.301 4.301 4.367 -0.066 RESID 38 (D): CA 54.750 54.750 57.825 -3.075 RESID 38 (D): CB 37.934 37.934 39.937 -2.003 RESID 38 (D): H 8.096 8.096 8.887 -0.791 RESID 39 (S): N 118.933 118.933 115.880 3.053 RESID 39 (S): HA 4.253 4.253 4.206 0.047 RESID 39 (S): C 174.818 174.818 175.578 -0.760 RESID 39 (S): CA 58.767 58.767 61.390 -2.623 RESID 39 (S): CB 61.631 61.631 63.100 -1.469 RESID 39 (S): H 8.088 8.088 7.753 0.335 RESID 40 (I): N 124.376 124.376 121.778 2.598 RESID 40 (I): HA 3.538 3.538 3.915 -0.377 RESID 40 (I): C 174.358 174.358 177.347 -2.989 RESID 40 (I): CA 62.936 62.936 64.126 -1.190 RESID 40 (I): CB 35.725 35.725 38.250 -2.525 RESID 40 (I): H 8.009 8.009 7.478 0.531 RESID 41 (L): N 117.914 117.914 120.119 -2.205 RESID 41 (L): HA 3.818 3.818 3.865 -0.047 RESID 41 (L): C 178.292 178.292 179.523 -1.231 RESID 41 (L): CA 55.496 55.496 58.017 -2.521 RESID 41 (L): CB 38.574 38.574 41.437 -2.863 RESID 41 (L): H 8.574 8.574 7.653 0.921 RESID 42 (G): N 105.053 105.053 105.343 -0.290 RESID 42 (G): C 173.318 173.318 174.601 -1.283 RESID 42 (G): CA 44.283 44.283 46.566 -2.283 RESID 42 (G): H 8.207 8.207 8.441 -0.234 RESID 43 (A): N 122.411 122.411 122.203 0.208 RESID 43 (A): HA 4.245 4.245 4.220 0.025 RESID 43 (A): C 176.200 176.200 178.010 -1.810 RESID 43 (A): CA 51.148 51.148 53.652 -2.504 RESID 43 (A): CB 17.381 17.381 19.939 -2.558 RESID 43 (A): H 7.571 7.571 7.637 -0.066 RESID 44 (L): N 113.121 113.121 117.915 -4.794 RESID 44 (L): HA 4.514 4.514 4.698 -0.184 RESID 44 (L): C 174.187 174.187 179.027 -4.840 RESID 44 (L): CA 52.247 52.247 54.061 -1.814 RESID 44 (L): CB 40.210 40.210 41.096 -0.886 RESID 44 (L): H 7.533 7.533 8.136 -0.603 RESID 45 (A): N 123.574 123.574 124.643 -1.069 RESID 45 (A): HA 4.313 4.313 4.097 0.216 RESID 45 (A): CA 53.187 53.187 56.353 -3.166 RESID 45 (A): CB 14.134 14.134 16.488 -2.354 RESID 45 (A): H 7.398 7.398 8.411 -1.013 RESID 46 (P): HA 4.043 4.043 4.214 -0.171 RESID 46 (P): CA 61.784 61.784 64.551 -2.767 RESID 46 (P): CB 27.999 27.999 31.256 -3.257 RESID 47 (Y): N 114.404 114.404 117.718 -3.314 RESID 47 (Y): HA 4.527 4.527 4.732 -0.205 RESID 47 (Y): CA 54.406 54.406 55.708 -1.302 RESID 47 (Y): CB 37.537 37.537 38.360 -0.823 RESID 47 (Y): H 7.897 7.897 7.537 0.360 RESID 48 (A): N 119.845 119.845 120.383 -0.538 RESID 48 (A): HA 4.360 4.360 4.618 -0.258 RESID 48 (A): C 171.938 171.938 176.090 -4.152 RESID 48 (A): CA 49.129 49.129 51.750 -2.621 RESID 48 (A): CB 19.614 19.614 21.180 -1.566 RESID 48 (A): H 8.083 8.083 7.275 0.808 RESID 49 (V): N 122.528 122.528 125.678 -3.150 RESID 49 (V): HA 3.904 3.904 3.995 -0.091 RESID 49 (V): C 172.490 172.490 174.867 -2.377 RESID 49 (V): CA 60.373 60.373 63.651 -3.278 RESID 49 (V): CB 28.257 28.257 30.447 -2.190 RESID 49 (V): H 8.414 8.414 8.547 -0.133 RESID 50 (L): N 127.924 127.924 122.616 5.308 RESID 50 (L): HA 4.650 4.650 4.908 -0.258 RESID 50 (L): C 172.488 172.488 175.120 -2.632 RESID 50 (L): CA 50.523 50.523 53.304 -2.781 RESID 50 (L): CB 42.647 42.647 44.697 -2.050 RESID 50 (L): H 7.904 7.904 7.762 0.142 RESID 51 (S): N 114.999 114.999 112.773 2.226 RESID 51 (S): HA 4.783 4.783 4.794 -0.011 RESID 51 (S): C 172.827 172.827 174.924 -2.097 RESID 51 (S): CA 53.708 53.708 57.196 -3.488 RESID 51 (S): CB 63.424 63.424 65.251 -1.827 RESID 51 (S): H 8.623 8.623 8.260 0.363 RESID 52 (S): N 118.355 118.355 116.531 1.824 RESID 52 (S): HA 4.301 4.301 4.314 -0.013 RESID 52 (S): C 173.242 173.242 175.166 -1.924 RESID 52 (S): CA 58.709 58.709 60.600 -1.891 RESID 52 (S): CB 59.826 59.826 63.156 -3.330 RESID 52 (S): H 9.117 9.117 8.600 0.517 RESID 53 (S): N 114.926 114.926 117.831 -2.905 RESID 53 (S): HA 4.292 4.292 4.332 -0.040 RESID 53 (S): CA 57.882 57.882 60.376 -2.494 RESID 53 (S): CB 60.220 60.220 63.184 -2.964 RESID 53 (S): H 8.014 8.014 7.928 0.086 RESID 54 (N): N 116.432 116.432 117.835 -1.403 RESID 54 (N): HA 4.914 4.914 4.713 0.201 RESID 54 (N): C 170.744 170.744 175.114 -4.370 RESID 54 (N): CA 52.054 52.054 54.894 -2.840 RESID 54 (N): CB 38.952 38.952 39.132 -0.180 RESID 54 (N): H 7.996 7.996 7.838 0.158 RESID 55 (V): N 118.877 118.877 120.121 -1.244 RESID 55 (V): HA 4.891 4.891 4.514 0.377 RESID 55 (V): C 171.238 171.238 175.277 -4.039 RESID 55 (V): CA 58.709 58.709 62.380 -3.671 RESID 55 (V): CB 31.652 31.652 32.024 -0.372 RESID 55 (V): H 7.421 7.421 7.278 0.143 RESID 56 (R): N 125.757 125.757 129.622 -3.865 RESID 56 (R): HA 4.708 4.708 4.650 0.058 RESID 56 (R): C 172.321 172.321 174.532 -2.211 RESID 56 (R): CA 51.878 51.878 54.343 -2.465 RESID 56 (R): CB 30.211 30.211 32.599 -2.388 RESID 56 (R): H 9.011 9.011 9.073 -0.062 RESID 57 (V): N 125.646 125.646 128.614 -2.968 RESID 57 (V): HA 3.878 3.878 4.058 -0.180 RESID 57 (V): C 172.129 172.129 174.430 -2.301 RESID 57 (V): CA 59.043 59.043 61.191 -2.148 RESID 57 (V): CB 30.019 30.019 31.228 -1.209 RESID 57 (V): H 8.794 8.794 8.745 0.049 RESID 58 (I): N 127.547 127.547 127.856 -0.309 RESID 58 (I): HA 4.049 4.049 3.912 0.137 RESID 58 (I): C 172.672 172.672 175.338 -2.666 RESID 58 (I): CA 57.246 57.246 61.058 -3.812 RESID 58 (I): CB 32.839 32.839 37.435 -4.596 RESID 58 (I): H 7.259 7.259 7.365 -0.106 RESID 59 (K): N 127.231 127.231 124.292 2.939 RESID 59 (K): HA 4.532 4.532 4.713 -0.181 RESID 59 (K): C 173.119 173.119 175.320 -2.201 RESID 59 (K): CA 52.444 52.444 54.389 -1.945 RESID 59 (K): CB 32.374 32.374 36.148 -3.774 RESID 59 (K): H 8.571 8.571 7.842 0.729 RESID 60 (D): N 123.232 123.232 121.249 1.983 RESID 60 (D): HA 4.496 4.496 4.603 -0.107 RESID 60 (D): C 174.118 174.118 176.312 -2.194 RESID 60 (D): CA 50.786 50.786 54.182 -3.396 RESID 60 (D): CB 40.058 40.058 42.455 -2.397 RESID 60 (D): H 8.527 8.527 8.924 -0.397 RESID 61 (K): N 125.977 125.977 120.365 5.612 RESID 61 (K): HA 3.918 3.918 4.325 -0.407 RESID 61 (K): C 174.696 174.696 177.537 -2.841 RESID 61 (K): CA 56.017 56.017 58.330 -2.313 RESID 61 (K): CB 29.813 29.813 32.679 -2.866 RESID 61 (K): H 8.770 8.770 8.471 0.299 RESID 62 (Q): N 116.732 116.732 118.216 -1.484 RESID 62 (Q): HA 4.252 4.252 4.178 0.074 RESID 62 (Q): C 174.793 174.793 176.723 -1.930 RESID 62 (Q): CA 55.001 55.001 57.657 -2.656 RESID 62 (Q): CB 26.516 26.516 29.218 -2.701 RESID 62 (Q): H 8.538 8.538 8.653 -0.115 RESID 63 (T): N 108.519 108.519 110.286 -1.767 RESID 63 (T): HA 4.265 4.265 4.597 -0.332 RESID 63 (T): CA 59.302 59.302 59.757 -0.455 RESID 63 (T): CB 67.891 67.891 70.998 -3.107 RESID 63 (T): H 7.882 7.882 8.408 -0.526 RESID 64 (Q): N 113.890 113.890 120.572 -6.682 RESID 64 (Q): HA 3.829 3.829 4.642 -0.813 RESID 64 (Q): C 172.129 172.129 174.852 -2.723 RESID 64 (Q): CA 54.560 54.560 54.856 -0.296 RESID 64 (Q): CB 23.812 23.812 27.973 -4.161 RESID 64 (Q): H 8.188 8.188 8.647 -0.459 RESID 65 (L): N 119.516 119.516 119.569 -0.053 RESID 65 (L): HA 4.463 4.463 4.570 -0.107 RESID 65 (L): C 174.174 174.174 175.536 -1.362 RESID 65 (L): CA 51.024 51.024 52.967 -1.943 RESID 65 (L): CB 39.608 39.608 45.456 -5.848 RESID 65 (L): H 7.682 7.682 7.512 0.170 RESID 66 (N): N 117.776 117.776 118.487 -0.711 RESID 66 (N): HA 4.958 4.958 4.787 0.171 RESID 66 (N): C 171.913 171.913 176.575 -4.662 RESID 66 (N): CA 50.440 50.440 53.421 -2.981 RESID 66 (N): CB 36.771 36.771 38.830 -2.059 RESID 66 (N): H 8.771 8.771 8.227 0.544 RESID 67 (R): N 117.508 117.508 121.024 -3.516 RESID 67 (R): HA 4.193 4.193 4.411 -0.218 RESID 67 (R): CA 53.615 53.615 56.213 -2.598 RESID 67 (R): CB 28.137 28.137 30.147 -2.010 RESID 67 (R): H 8.313 8.313 8.107 0.206 RESID 68 (G): N 107.904 107.904 107.313 0.591 RESID 68 (G): CA 42.842 42.842 45.173 -2.331 RESID 68 (G): H 9.437 9.437 8.566 0.871 RESID 69 (F): N 113.804 113.804 114.909 -1.105 RESID 69 (F): HA 5.754 5.754 5.515 0.239 RESID 69 (F): C 170.151 170.151 172.616 -2.465 RESID 69 (F): CA 51.625 51.625 54.776 -3.151 RESID 69 (F): CB 39.587 39.587 41.501 -1.914 RESID 69 (F): H 6.750 6.750 7.219 -0.469 RESID 70 (A): N 118.965 118.965 119.546 -0.581 RESID 70 (A): HA 4.807 4.807 4.305 0.502 RESID 70 (A): C 171.693 171.693 175.044 -3.351 RESID 70 (A): CA 47.155 47.155 50.720 -3.565 RESID 70 (A): CB 21.153 21.153 22.232 -1.079 RESID 70 (A): H 8.526 8.526 7.930 0.596 RESID 71 (F): N 117.469 117.469 118.642 -1.173 RESID 71 (F): HA 5.537 5.537 5.383 0.154 RESID 71 (F): C 172.630 172.630 175.520 -2.890 RESID 71 (F): CA 52.609 52.609 56.019 -3.410 RESID 71 (F): CB 39.675 39.675 42.242 -2.567 RESID 71 (F): H 8.824 8.824 8.547 0.277 RESID 72 (I): N 122.867 122.867 121.416 1.451 RESID 72 (I): HA 5.022 5.022 4.733 0.289 RESID 72 (I): CA 56.881 56.881 60.645 -3.764 RESID 72 (I): CB 37.031 37.031 40.836 -3.805 RESID 72 (I): H 9.555 9.555 8.434 1.121 RESID 73 (Q): N 128.422 128.422 126.505 1.917 RESID 73 (Q): HA 5.170 5.170 4.334 0.836 RESID 73 (Q): CA 52.252 52.252 56.939 -4.687 RESID 73 (Q): CB 28.291 28.291 29.658 -1.367 RESID 73 (Q): H 8.964 8.964 8.295 0.669 RESID 74 (L): N 126.707 126.707 123.464 3.243 RESID 74 (L): HA 4.789 4.789 4.635 0.154 RESID 74 (L): CA 50.617 50.617 53.772 -3.155 RESID 74 (L): CB 44.885 44.885 46.424 -1.539 RESID 74 (L): H 8.420 8.420 8.068 0.352 RESID 75 (S): HA 4.284 4.284 4.715 -0.431 RESID 75 (S): CA 55.390 55.390 58.315 -2.925 RESID 75 (S): CB 61.275 61.275 63.786 -2.511 RESID 76 (T): N 116.193 116.193 115.431 0.762 RESID 76 (T): HA 3.994 3.994 4.333 -0.339 RESID 76 (T): C 174.630 174.630 176.517 -1.887 RESID 76 (T): CA 64.225 64.225 65.606 -1.381 RESID 76 (T): CB 66.003 66.003 68.293 -2.290 RESID 76 (T): H 8.614 8.614 8.691 -0.077 RESID 77 (I): N 120.400 120.400 119.516 0.884 RESID 77 (I): HA 3.911 3.911 3.837 0.074 RESID 77 (I): C 175.577 175.577 177.719 -2.142 RESID 77 (I): CA 61.264 61.264 63.168 -1.904 RESID 77 (I): CB 35.379 35.379 36.768 -1.389 RESID 77 (I): H 8.044 8.044 8.136 -0.092 RESID 78 (E): N 120.562 120.562 119.545 1.017 RESID 78 (E): HA 4.062 4.062 4.006 0.056 RESID 78 (E): C 176.596 176.596 178.730 -2.134 RESID 78 (E): CA 56.355 56.355 59.390 -3.035 RESID 78 (E): CB 27.668 27.668 28.785 -1.117 RESID 78 (E): H 7.548 7.548 8.503 -0.955 RESID 79 (A): N 122.789 122.789 121.931 0.858 RESID 79 (A): HA 3.923 3.923 3.930 -0.007 RESID 79 (A): C 175.736 175.736 178.913 -3.177 RESID 79 (A): CA 52.649 52.649 55.487 -2.838 RESID 79 (A): CB 15.305 15.305 18.271 -2.966 RESID 79 (A): H 9.279 9.279 8.547 0.732 RESID 80 (A): N 118.643 118.643 120.964 -2.321 RESID 80 (A): HA 4.001 4.001 3.717 0.284 RESID 80 (A): C 177.943 177.943 179.730 -1.787 RESID 80 (A): CA 52.521 52.521 54.921 -2.400 RESID 80 (A): CB 15.281 15.281 18.251 -2.970 RESID 80 (A): H 7.688 7.688 7.722 -0.034 RESID 81 (Q): N 116.877 116.877 118.116 -1.239 RESID 81 (Q): HA 4.015 4.015 4.042 -0.027 RESID 81 (Q): CA 55.760 55.760 58.438 -2.678 RESID 81 (Q): CB 25.786 25.786 28.500 -2.714 RESID 81 (Q): H 7.593 7.593 8.030 -0.437 RESID 82 (L): N 119.946 119.946 120.767 -0.821 RESID 82 (L): HA 4.121 4.121 4.061 0.060 RESID 82 (L): C 175.358 175.358 179.355 -3.997 RESID 82 (L): CA 54.781 54.781 56.785 -2.004 RESID 82 (L): CB 38.240 38.240 40.712 -2.472 RESID 82 (L): H 8.258 8.258 8.125 0.133 RESID 83 (L): N 119.288 119.288 118.974 0.314 RESID 83 (L): HA 3.585 3.585 3.738 -0.153 RESID 83 (L): C 175.365 175.365 178.426 -3.061 RESID 83 (L): CA 56.142 56.142 58.441 -2.299 RESID 83 (L): CB 38.875 38.875 41.595 -2.720 RESID 83 (L): H 8.407 8.407 7.841 0.566 RESID 84 (Q): N 115.391 115.391 117.790 -2.399 RESID 84 (Q): HA 3.878 3.878 4.013 -0.135 RESID 84 (Q): C 176.472 176.472 177.820 -1.348 RESID 84 (Q): CA 56.142 56.142 58.428 -2.286 RESID 84 (Q): CB 25.733 25.733 28.551 -2.818 RESID 84 (Q): H 7.347 7.347 7.652 -0.305 RESID 85 (I): N 119.593 119.593 119.155 0.438 RESID 85 (I): HA 3.607 3.607 3.740 -0.133 RESID 85 (I): CA 61.779 61.779 64.078 -2.299 RESID 85 (I): CB 35.948 35.948 37.949 -2.001 RESID 85 (I): H 7.650 7.650 7.474 0.176 RESID 86 (L): N 116.537 116.537 119.430 -2.893 RESID 86 (L): HA 3.757 3.757 3.980 -0.223 RESID 86 (L): C 177.610 177.610 179.020 -1.410 RESID 86 (L): CA 54.521 54.521 57.524 -3.003 RESID 86 (L): CB 39.226 39.226 41.171 -1.945 RESID 86 (L): H 8.410 8.410 7.156 1.254 RESID 87 (Q): N 115.959 115.959 116.305 -0.346 RESID 87 (Q): HA 4.009 4.009 4.153 -0.144 RESID 87 (Q): C 174.156 174.156 176.300 -2.144 RESID 87 (Q): CA 55.735 55.735 57.525 -1.790 RESID 87 (Q): CB 25.516 25.516 28.222 -2.706 RESID 87 (Q): H 8.406 8.406 7.914 0.492 RESID 88 (A): N 120.044 120.044 120.787 -0.743 RESID 88 (A): HA 4.338 4.338 4.498 -0.160 RESID 88 (A): C 174.373 174.373 176.197 -1.824 RESID 88 (A): CA 48.933 48.933 52.267 -3.334 RESID 88 (A): CB 16.681 16.681 20.351 -3.670 RESID 88 (A): H 7.110 7.110 7.622 -0.512 RESID 89 (L): N 119.696 119.696 117.041 2.655 RESID 89 (L): HA 3.929 3.929 4.884 -0.955 RESID 89 (L): C 175.387 175.387 174.679 0.708 RESID 89 (L): CA 53.364 53.364 54.297 -0.933 RESID 89 (L): CB 39.775 39.775 44.048 -4.273 RESID 89 (L): H 6.693 6.693 7.696 -1.003 RESID 90 (H): N 120.136 120.136 115.616 4.520 RESID 90 (H): HA 4.419 4.419 5.018 -0.599 RESID 90 (H): CA 50.226 50.226 52.956 -2.731 RESID 90 (H): CB 27.853 27.853 30.105 -2.252 RESID 90 (H): H 8.299 8.299 7.689 0.610 RESID 91 (P): HA 4.367 4.367 4.789 -0.422 RESID 91 (P): CA 60.550 60.550 61.452 -0.902 RESID 91 (P): CB 29.416 29.416 31.812 -2.396 RESID 92 (P): HA 4.815 4.815 4.429 0.386 RESID 92 (P): CA 59.812 59.812 63.664 -3.852 RESID 92 (P): CB 30.119 30.119 32.183 -2.064 RESID 93 (L): N 121.469 121.469 121.165 0.304 RESID 93 (L): HA 3.954 3.954 4.313 -0.359 RESID 93 (L): CA 53.500 53.500 55.968 -2.468 RESID 93 (L): CB 39.889 39.889 40.908 -1.019 RESID 93 (L): H 8.404 8.404 8.192 0.212 RESID 94 (T): HA 5.276 5.276 4.677 0.599 RESID 94 (T): CA 57.077 57.077 60.879 -3.802 RESID 94 (T): CB 69.076 69.076 68.823 0.253 RESID 95 (I): N 121.239 121.239 124.584 -3.345 RESID 95 (I): HA 4.184 4.184 3.960 0.224 RESID 95 (I): CA 58.054 58.054 61.813 -3.759 RESID 95 (I): CB 37.534 37.534 38.682 -1.148 RESID 95 (I): H 8.317 8.317 8.117 0.200 RESID 96 (D): N 130.909 130.909 128.670 2.239 RESID 96 (D): HA 4.292 4.292 4.240 0.052 RESID 96 (D): CA 53.001 53.001 54.945 -1.944 RESID 96 (D): CB 37.114 37.114 40.269 -3.155 RESID 96 (D): H 9.837 9.837 8.952 0.885 RESID 97 (G): N 102.578 102.578 104.273 -1.695 RESID 97 (G): C 170.992 170.992 174.281 -3.289 RESID 97 (G): CA 42.754 42.754 45.256 -2.502 RESID 97 (G): H 8.638 8.638 7.854 0.784 RESID 98 (K): N 120.330 120.330 120.966 -0.636 RESID 98 (K): HA 4.629 4.629 4.621 0.008 RESID 98 (K): C 172.675 172.675 175.348 -2.673 RESID 98 (K): CA 50.304 50.304 55.251 -4.947 RESID 98 (K): CB 31.136 31.136 34.169 -3.033 RESID 98 (K): H 7.440 7.440 8.126 -0.686 RESID 99 (T): N 119.612 119.612 110.853 8.759 RESID 99 (T): HA 4.356 4.356 4.613 -0.257 RESID 99 (T): C 171.511 171.511 172.929 -1.418 RESID 99 (T): CA 60.382 60.382 59.766 0.616 RESID 99 (T): CB 65.967 65.967 71.688 -5.721 RESID 99 (T): H 8.626 8.626 8.246 0.380 RESID 100 (I): N 129.389 129.389 120.272 9.117 RESID 100 (I): HA 4.358 4.358 4.444 -0.086 RESID 100 (I): C 172.710 172.710 175.144 -2.434 RESID 100 (I): CA 55.202 55.202 59.072 -3.870 RESID 100 (I): CB 34.925 34.925 38.215 -3.290 RESID 100 (I): H 8.463 8.463 8.340 0.123 RESID 101 (N): N 123.767 123.767 124.254 -0.487 RESID 101 (N): HA 4.904 4.904 4.824 0.080 RESID 101 (N): C 170.860 170.860 174.524 -3.664 RESID 101 (N): CA 49.884 49.884 52.435 -2.551 RESID 101 (N): CB 38.364 38.364 40.833 -2.469 RESID 101 (N): H 7.878 7.878 8.897 -1.019 RESID 102 (V): N 122.207 122.207 118.929 3.278 RESID 102 (V): HA 4.933 4.933 4.659 0.274 RESID 102 (V): C 175.222 175.222 174.192 1.030 RESID 102 (V): CA 57.981 57.981 60.868 -2.887 RESID 102 (V): CB 31.183 31.183 35.119 -3.936 RESID 102 (V): H 8.503 8.503 8.335 0.168 RESID 103 (E): N 124.079 124.079 129.027 -4.948 RESID 103 (E): HA 4.557 4.557 4.727 -0.170 RESID 103 (E): CA 51.772 51.772 54.972 -3.200 RESID 103 (E): CB 31.226 31.226 34.162 -2.936 RESID 103 (E): H 8.627 8.627 8.685 -0.058 RESID 104 (F): N 121.287 121.287 122.228 -0.941 RESID 104 (F): HA 5.047 5.047 4.987 0.060 RESID 104 (F): C 173.023 173.023 175.028 -2.005 RESID 104 (F): CA 55.305 55.305 55.552 -0.247 RESID 104 (F): CB 38.342 38.342 40.750 -2.408 RESID 104 (F): H 8.778 8.778 8.713 0.065 RESID 105 (A): N 127.703 127.703 130.951 -3.248 RESID 105 (A): HA 4.278 4.278 4.281 -0.003 RESID 105 (A): C 172.939 172.939 176.648 -3.709 RESID 105 (A): CA 48.936 48.936 52.065 -3.129 RESID 105 (A): CB 17.822 17.822 17.992 -0.171 RESID 105 (A): H 8.630 8.630 8.501 0.129 RESID 106 (K): N 121.259 121.259 119.944 1.315 RESID 106 (K): HA 4.211 4.211 4.106 0.105 RESID 106 (K): C 174.939 174.939 177.183 -2.244 RESID 106 (K): CA 52.995 52.995 56.649 -3.654 RESID 106 (K): CB 30.290 30.290 32.513 -2.223 RESID 106 (K): H 8.289 8.289 6.846 1.443 RESID 107 (G): N 111.965 111.965 110.414 1.551 RESID 107 (G): C 171.215 171.215 173.440 -2.225 RESID 107 (G): CA 42.651 42.651 43.841 -1.190 RESID 107 (G): H 8.921 8.921 7.843 1.078 RESID 108 (S): N 114.479 114.479 114.364 0.115 RESID 108 (S): HA 4.294 4.294 4.621 -0.327 RESID 108 (S): C 172.040 172.040 174.081 -2.041 RESID 108 (S): CA 55.336 55.336 58.276 -2.940 RESID 108 (S): H 8.197 8.197 8.369 -0.172 RESID 109 (K): N 123.374 123.374 119.215 4.159 RESID 109 (K): HA 4.198 4.198 4.774 -0.576 RESID 109 (K): C 173.967 173.967 174.702 -0.735 RESID 109 (K): CA 53.730 53.730 55.221 -1.491 RESID 109 (K): CB 30.137 30.137 34.660 -4.524 RESID 109 (K): H 8.306 8.306 8.759 -0.453 RESID 110 (R): N 134.189 134.189 120.013 14.176 RESID 110 (R): HA 4.542 4.542 4.677 -0.135 RESID 110 (R): C 173.119 173.119 174.042 -0.923 RESID 110 (R): CA 52.474 52.474 55.652 -3.178 RESID 110 (R): CB 32.296 32.296 32.909 -0.613 RESID 111 (D): N 123.210 123.210 120.576 2.634 RESID 111 (D): HA 4.519 4.519 5.106 -0.587 RESID 111 (D): C 174.187 174.187 174.369 -0.182 RESID 111 (D): CA 52.307 52.307 53.728 -1.421 RESID 111 (D): CB 40.206 40.206 42.974 -2.768 RESID 111 (D): H 8.523 8.523 8.369 0.154 RESID 112 (M): HA 4.330 4.330 4.712 -0.382 RESID 112 (M): CA 53.074 53.074 55.382 -2.308 RESID 112 (M): CB 30.057 30.057 33.840 -3.783 RESID 113 (A): N 124.061 124.061 127.009 -2.948 RESID 113 (A): HA 4.229 4.229 5.311 -1.082 RESID 113 (A): C 175.243 175.243 175.572 -0.329 RESID 113 (A): CA 49.967 49.967 51.642 -1.675 RESID 113 (A): CB 16.436 16.436 21.382 -4.946 RESID 113 (A): H 8.214 8.214 8.729 -0.515 RESID 114 (S): N 114.286 114.286 116.518 -2.232 RESID 114 (S): HA 4.376 4.376 4.824 -0.448 RESID 114 (S): CA 55.596 55.596 58.198 -2.602 RESID 114 (S): CB 61.009 61.009 64.453 -3.444 RESID 114 (S): H 8.124 8.124 8.609 -0.485 RESID 119 (R): N 122.813 122.813 123.630 -0.817 RESID 119 (R): HA 4.294 4.294 4.436 -0.142 RESID 119 (R): C 173.654 173.654 175.863 -2.209 RESID 119 (R): CA 53.701 53.701 55.015 -1.314 RESID 119 (R): CB 28.140 28.140 28.451 -0.311 RESID 119 (R): H 8.246 8.246 8.154 0.092 RESID 120 (I): N 121.624 121.624 119.107 2.517 RESID 120 (I): HA 4.099 4.099 4.270 -0.171 RESID 120 (I): C 173.651 173.651 176.066 -2.415 RESID 120 (I): CA 58.593 58.593 61.533 -2.940 RESID 120 (I): CB 36.091 36.091 38.803 -2.712 RESID 120 (I): H 8.084 8.084 8.094 -0.010 RESID 121 (S): N 119.953 119.953 115.483 4.470 RESID 121 (S): HA 4.378 4.378 5.064 -0.686 RESID 121 (S): C 170.780 170.780 172.707 -1.927 RESID 121 (S): CA 55.506 55.506 57.724 -2.218 RESID 121 (S): CB 61.571 61.571 65.284 -3.713 RESID 121 (S): H 8.300 8.300 8.802 -0.502 RESID 123 (A): N 119.892 119.892 122.244 -2.352 RESID 123 (A): HA 4.102 4.102 4.720 -0.618 RESID 123 (A): CA 58.473 58.473 52.308 6.165 RESID 123 (A): H 8.305 8.305 8.412 -0.107 RESID 124 (S): N 122.264 122.264 113.409 8.855 RESID 124 (S): HA 4.384 4.384 5.105 -0.721 RESID 124 (S): CA 55.632 55.632 57.785 -2.153 RESID 124 (S): CB 60.925 60.925 64.345 -3.420 RESID 124 (S): H 8.353 8.353 8.314 0.039 RESID 125 (V): N 121.433 121.433 121.398 0.035 RESID 125 (V): HA 4.073 4.073 4.723 -0.650 RESID 125 (V): C 173.240 173.240 174.296 -1.056 RESID 125 (V): CA 59.588 59.588 62.080 -2.492 RESID 125 (V): CB 30.198 30.198 34.156 -3.958 RESID 125 (V): H 8.014 8.014 8.635 -0.621 RESID 126 (A): N 127.185 127.185 128.197 -1.012 RESID 126 (A): HA 4.278 4.278 4.793 -0.515 RESID 126 (A): C 175.118 175.118 176.209 -1.091 RESID 126 (A): CA 49.919 49.919 51.980 -2.061 RESID 126 (A): CB 16.532 16.532 20.861 -4.329 RESID 126 (A): H 8.277 8.277 8.289 -0.012 RESID 127 (S): N 115.148 115.148 115.468 -0.320 RESID 127 (S): HA 4.420 4.420 4.529 -0.109 RESID 127 (S): C 172.168 172.168 174.037 -1.869 RESID 127 (S): CA 55.770 55.770 58.453 -2.683 RESID 127 (S): CB 58.992 58.992 63.430 -4.438 RESID 127 (S): H 8.249 8.249 8.891 -0.642 RESID 128 (T): N 115.498 115.498 115.769 -0.271 RESID 128 (T): C 171.392 171.392 174.097 -2.705 RESID 128 (T): CA 59.083 59.083 61.908 -2.825 RESID 128 (T): H 8.050 8.050 7.971 0.079 RESID 129 (A): N 126.543 126.543 124.814 1.729 RESID 129 (A): HA 4.236 4.236 5.065 -0.829 RESID 129 (A): C 174.650 174.650 175.784 -1.134 RESID 129 (A): CA 49.794 49.794 51.305 -1.511 RESID 129 (A): CB 16.538 16.538 20.417 -3.879 RESID 129 (A): H 8.160 8.160 8.625 -0.465 RESID 130 (I): N 120.371 120.371 119.490 0.881 RESID 130 (I): HA 4.099 4.099 4.925 -0.826 RESID 130 (I): C 173.651 173.651 176.439 -2.788 RESID 130 (I): CA 58.513 58.513 60.915 -2.402 RESID 130 (I): CB 36.091 36.091 39.689 -3.598 RESID 130 (I): H 8.043 8.043 8.973 -0.930 N HA C CA CB H RESID 5 (V): 1.183 -0.445 -1.551 -2.783 -1.367 -0.265 RESID 6 (L): 0.695 -0.734 -0.721 -1.926 -4.715 0.056 RESID 7 (A): 0.897 -0.428 -1.297 -1.521 -4.109 -0.158 RESID 8 (S): 1.612 -0.191 -2.106 -2.781 -2.885 -0.040 RESID 9 (Q): 0.356 -0.121 -1.697 -2.674 -2.731 -0.276 RESID 10 (A): 0.855 -0.611 -0.539 -1.422 -3.772 -0.397 RESID 11 (L): -1.554 -0.694 -1.588 -3.254 -3.491 -0.721 RESID 12 (S): 2.359 ----- -0.921 -2.124 -9.290 -0.372 RESID 13 (Q): 3.050 -0.841 ----- -0.244 ----- -0.409 RESID 14 (G): -0.737 ----- ----- -2.056 ----- -0.582 RESID 15 (S): -1.188 -0.559 ----- -1.556 -7.054 -0.356 RESID 16 (E): -1.883 0.001 ----- -3.909 6.695 -0.180 RESID 17 (P): ----- ----- ----- 2.844 ----- ----- RESID 22 (A): 0.174 -0.158 ----- -2.312 -2.076 -0.323 RESID 23 (N): -2.886 -0.285 -2.322 -1.679 -4.247 -0.459 RESID 24 (D): -2.112 -0.335 ----- -3.069 -1.376 -0.380 RESID 25 (T): -3.900 0.129 ----- -2.680 -2.682 -0.438 RESID 26 (I): -0.464 0.500 -3.480 -6.229 -0.556 0.717 RESID 27 (I): 2.555 -0.150 -2.913 -2.699 -3.598 0.717 RESID 28 (L): -4.216 0.071 -3.907 -3.940 -1.376 0.630 RESID 29 (R): 0.334 0.178 -3.445 -2.617 -2.302 0.777 RESID 30 (N): 0.016 -0.082 -2.311 -2.796 -2.416 -0.606 RESID 31 (L): -4.637 -0.302 -1.420 -4.143 -2.455 0.082 RESID 32 (N): 4.969 -0.672 ----- -2.160 -3.134 1.352 RESID 33 (P): ----- -0.145 ----- -3.828 -1.855 ----- RESID 34 (H): -3.657 -0.238 ----- -2.137 -3.687 0.409 RESID 35 (S): 1.232 0.254 ----- ----- -3.518 0.672 RESID 36 (T): -2.837 0.153 ----- -5.015 -0.029 0.005 RESID 37 (M): -3.023 -0.057 ----- -3.245 -3.495 0.072 RESID 38 (D): -3.351 -0.066 ----- -3.075 -2.003 -0.791 RESID 39 (S): 3.053 0.047 -0.760 -2.623 -1.469 0.335 RESID 40 (I): 2.598 -0.377 -2.989 -1.190 -2.525 0.531 RESID 41 (L): -2.205 -0.047 -1.231 -2.521 -2.863 0.921 RESID 42 (G): -0.290 ----- -1.283 -2.283 ----- -0.234 RESID 43 (A): 0.208 0.025 -1.810 -2.504 -2.558 -0.066 RESID 44 (L): -4.794 -0.184 -4.840 -1.814 -0.886 -0.603 RESID 45 (A): -1.069 0.216 ----- -3.166 -2.354 -1.013 RESID 46 (P): ----- -0.171 ----- -2.767 -3.257 ----- RESID 47 (Y): -3.314 -0.205 ----- -1.302 -0.823 0.360 RESID 48 (A): -0.538 -0.258 -4.152 -2.621 -1.566 0.808 RESID 49 (V): -3.150 -0.091 -2.377 -3.278 -2.190 -0.133 RESID 50 (L): 5.308 -0.258 -2.632 -2.781 -2.050 0.142 RESID 51 (S): 2.226 -0.011 -2.097 -3.488 -1.827 0.363 RESID 52 (S): 1.824 -0.013 -1.924 -1.891 -3.330 0.517 RESID 53 (S): -2.905 -0.040 ----- -2.494 -2.964 0.086 RESID 54 (N): -1.403 0.201 -4.370 -2.840 -0.180 0.158 RESID 55 (V): -1.244 0.377 -4.039 -3.671 -0.372 0.143 RESID 56 (R): -3.865 0.058 -2.211 -2.465 -2.388 -0.062 RESID 57 (V): -2.968 -0.180 -2.301 -2.148 -1.209 0.049 RESID 58 (I): -0.309 0.137 -2.666 -3.812 -4.596 -0.106 RESID 59 (K): 2.939 -0.181 -2.201 -1.945 -3.774 0.729 RESID 60 (D): 1.983 -0.107 -2.194 -3.396 -2.397 -0.397 RESID 61 (K): 5.612 -0.407 -2.841 -2.313 -2.866 0.299 RESID 62 (Q): -1.484 0.074 -1.930 -2.656 -2.701 -0.115 RESID 63 (T): -1.767 -0.332 ----- -0.455 -3.107 -0.526 RESID 64 (Q): -6.682 -0.813 -2.723 -0.296 -4.161 -0.459 RESID 65 (L): -0.053 -0.107 -1.362 -1.943 -5.848 0.170 RESID 66 (N): -0.711 0.171 -4.662 -2.981 -2.059 0.544 RESID 67 (R): -3.516 -0.218 ----- -2.598 -2.010 0.206 RESID 68 (G): 0.591 ----- ----- -2.331 ----- 0.871 RESID 69 (F): -1.105 0.239 -2.465 -3.151 -1.914 -0.469 RESID 70 (A): -0.581 0.502 -3.351 -3.565 -1.079 0.596 RESID 71 (F): -1.173 0.154 -2.890 -3.410 -2.567 0.277 RESID 72 (I): 1.451 0.289 ----- -3.764 -3.805 1.121 RESID 73 (Q): 1.917 0.836 ----- -4.687 -1.367 0.669 RESID 74 (L): 3.243 0.154 ----- -3.155 -1.539 0.352 RESID 75 (S): ----- -0.431 ----- -2.925 -2.511 ----- RESID 76 (T): 0.762 -0.339 -1.887 -1.381 -2.290 -0.077 RESID 77 (I): 0.884 0.074 -2.142 -1.904 -1.389 -0.092 RESID 78 (E): 1.017 0.056 -2.134 -3.035 -1.117 -0.955 RESID 79 (A): 0.858 -0.007 -3.177 -2.838 -2.966 0.732 RESID 80 (A): -2.321 0.284 -1.787 -2.400 -2.970 -0.034 RESID 81 (Q): -1.239 -0.027 ----- -2.678 -2.714 -0.437 RESID 82 (L): -0.821 0.060 -3.997 -2.004 -2.472 0.133 RESID 83 (L): 0.314 -0.153 -3.061 -2.299 -2.720 0.566 RESID 84 (Q): -2.399 -0.135 -1.348 -2.286 -2.818 -0.305 RESID 85 (I): 0.438 -0.133 ----- -2.299 -2.001 0.176 RESID 86 (L): -2.893 -0.223 -1.410 -3.003 -1.945 1.254 RESID 87 (Q): -0.346 -0.144 -2.144 -1.790 -2.706 0.492 RESID 88 (A): -0.743 -0.160 -1.824 -3.334 -3.670 -0.512 RESID 89 (L): 2.655 -0.955 0.708 -0.933 -4.273 -1.003 RESID 90 (H): 4.520 -0.599 ----- -2.731 -2.252 0.610 RESID 91 (P): ----- -0.422 ----- -0.902 -2.396 ----- RESID 92 (P): ----- 0.386 ----- -3.852 -2.064 ----- RESID 93 (L): 0.304 -0.359 ----- -2.468 -1.019 0.212 RESID 94 (T): ----- 0.599 ----- -3.802 0.253 ----- RESID 95 (I): -3.345 0.224 ----- -3.759 -1.148 0.200 RESID 96 (D): 2.239 0.052 ----- -1.944 -3.155 0.885 RESID 97 (G): -1.695 ----- -3.289 -2.502 ----- 0.784 RESID 98 (K): -0.636 0.008 -2.673 -4.947 -3.033 -0.686 RESID 99 (T): 8.759 -0.257 -1.418 0.616 -5.721 0.380 RESID 100 (I): 9.117 -0.086 -2.434 -3.870 -3.290 0.123 RESID 101 (N): -0.487 0.080 -3.664 -2.551 -2.469 -1.019 RESID 102 (V): 3.278 0.274 1.030 -2.887 -3.936 0.168 RESID 103 (E): -4.948 -0.170 ----- -3.200 -2.936 -0.058 RESID 104 (F): -0.941 0.060 -2.005 -0.247 -2.408 0.065 RESID 105 (A): -3.248 -0.003 -3.709 -3.129 -0.171 0.129 RESID 106 (K): 1.315 0.105 -2.244 -3.654 -2.223 1.443 RESID 107 (G): 1.551 ----- -2.225 -1.190 ----- 1.078 RESID 108 (S): 0.115 -0.327 -2.041 -2.940 ----- -0.172 RESID 109 (K): 4.159 -0.576 -0.735 -1.491 -4.524 -0.453 RESID 110 (R): 14.176 -0.135 -0.923 -3.178 -0.613 ----- RESID 111 (D): 2.634 -0.587 -0.182 -1.421 -2.768 0.154 RESID 112 (M): ----- -0.382 ----- -2.308 -3.783 ----- RESID 113 (A): -2.948 -1.082 -0.329 -1.675 -4.946 -0.515 RESID 114 (S): -2.232 -0.448 ----- -2.602 -3.444 -0.485 RESID 119 (R): -0.817 -0.142 -2.209 -1.314 -0.311 0.092 RESID 120 (I): 2.517 -0.171 -2.415 -2.940 -2.712 -0.010 RESID 121 (S): 4.470 -0.686 -1.927 -2.218 -3.713 -0.502 RESID 123 (A): -2.352 -0.618 ----- 6.165 ----- -0.107 RESID 124 (S): 8.855 -0.721 ----- -2.153 -3.420 0.039 RESID 125 (V): 0.035 -0.650 -1.056 -2.492 -3.958 -0.621 RESID 126 (A): -1.012 -0.515 -1.091 -2.061 -4.329 -0.012 RESID 127 (S): -0.320 -0.109 -1.869 -2.683 -4.438 -0.642 RESID 128 (T): -0.271 ----- -2.705 -2.825 ----- 0.079 RESID 129 (A): 1.729 -0.829 -1.134 -1.511 -3.879 -0.465 RESID 130 (I): 0.881 -0.826 -2.788 -2.402 -3.598 -0.930 DATA CS_STAT_INFO N RMS: 3.129 ppm Count: 110 Average Difference: -0.134 +/- 3.140 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 109 Average Difference: 0.160 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 2.431 ppm Count: 78 Average Difference: 2.159 +/- 1.124 ppm DATA CS_STAT_INFO CA RMS: 2.802 ppm Count: 117 Average Difference: 2.441 +/- 1.382 ppm DATA CS_STAT_INFO CB RMS: 3.126 ppm Count: 107 Average Difference: 2.627 +/- 1.703 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 109 Average Difference: -0.042 +/- 0.539 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.117 110.117 107.161 2.956 RESID 4 (G): C 171.413 171.413 172.849 -1.436 RESID 4 (G): CA 42.667 42.667 44.943 -2.276 RESID 4 (G): H 8.391 8.391 8.167 0.224 RESID 5 (V): N 119.501 119.501 118.614 0.887 RESID 5 (V): HA 4.018 4.018 4.596 -0.578 RESID 5 (V): C 173.738 173.738 174.513 -0.775 RESID 5 (V): CA 59.923 59.923 61.859 -1.937 RESID 5 (V): CB 30.111 30.111 32.736 -2.625 RESID 5 (V): H 7.951 7.951 7.974 -0.023 RESID 6 (L): N 125.484 125.484 124.443 1.041 RESID 6 (L): HA 4.280 4.280 5.005 -0.725 RESID 6 (L): C 174.708 174.708 175.401 -0.693 RESID 6 (L): CA 52.535 52.535 54.382 -1.847 RESID 6 (L): CB 39.586 39.586 44.243 -4.657 RESID 6 (L): H 8.248 8.248 8.198 0.050 RESID 7 (A): N 124.939 124.939 124.493 0.446 RESID 7 (A): HA 4.234 4.234 4.901 -0.667 RESID 7 (A): C 174.865 174.865 176.208 -1.343 RESID 7 (A): CA 50.136 50.136 51.602 -1.466 RESID 7 (A): CB 16.500 16.500 20.592 -4.092 RESID 7 (A): H 8.241 8.241 8.858 -0.617 RESID 8 (S): N 117.901 117.901 117.280 0.621 RESID 8 (S): HA 4.377 4.377 4.509 -0.132 RESID 8 (S): C 172.221 172.221 173.816 -1.595 RESID 8 (S): CA 56.008 56.008 58.966 -2.958 RESID 8 (S): CB 61.008 61.008 63.860 -2.852 RESID 8 (S): H 8.347 8.347 8.832 -0.485 RESID 9 (Q): N 122.019 122.019 120.990 1.029 RESID 9 (Q): HA 4.302 4.302 4.730 -0.428 RESID 9 (Q): C 173.160 173.160 174.349 -1.189 RESID 9 (Q): CA 53.470 53.470 54.981 -1.511 RESID 9 (Q): CB 26.663 26.663 30.954 -4.292 RESID 9 (Q): H 8.240 8.240 8.686 -0.446 RESID 10 (A): N 124.490 124.490 125.944 -1.454 RESID 10 (A): HA 4.238 4.238 4.408 -0.170 RESID 10 (A): C 175.142 175.142 176.326 -1.184 RESID 10 (A): CA 50.121 50.121 52.011 -1.889 RESID 10 (A): CB 16.322 16.322 19.483 -3.161 RESID 10 (A): H 8.132 8.132 8.517 -0.385 RESID 11 (L): N 120.785 120.785 119.813 0.972 RESID 11 (L): HA 4.278 4.278 4.619 -0.341 RESID 11 (L): C 174.929 174.929 176.697 -1.768 RESID 11 (L): CA 52.612 52.612 54.539 -1.927 RESID 11 (L): CB 39.647 39.647 43.012 -3.365 RESID 11 (L): H 8.088 8.088 8.345 -0.257 RESID 12 (S): N 116.121 116.121 115.680 0.441 RESID 12 (S): C 171.977 171.977 173.416 -1.439 RESID 12 (S): CA 55.621 55.621 57.705 -2.084 RESID 12 (S): CB 56.041 56.041 65.653 -9.612 RESID 12 (S): H 8.170 8.170 8.511 -0.341 RESID 13 (Q): N 122.139 122.139 119.025 3.114 RESID 13 (Q): HA 4.312 4.312 4.899 -0.587 RESID 13 (Q): CA 54.059 54.059 54.985 -0.926 RESID 13 (Q): H 8.368 8.368 8.870 -0.502 RESID 14 (G): N 109.259 109.259 109.402 -0.143 RESID 14 (G): CA 42.970 42.970 44.571 -1.601 RESID 14 (G): H 8.378 8.378 8.339 0.039 RESID 15 (S): N 115.486 115.486 116.296 -0.810 RESID 15 (S): HA 4.378 4.378 4.792 -0.414 RESID 15 (S): CA 55.853 55.853 57.678 -1.825 RESID 15 (S): CB 59.406 59.406 64.777 -5.371 RESID 15 (S): H 8.085 8.085 8.455 -0.370 RESID 16 (E): N 120.501 120.501 125.470 -4.969 RESID 16 (E): HA 4.664 4.664 4.600 0.064 RESID 16 (E): CA 50.628 50.628 55.821 -5.193 RESID 16 (E): CB 36.442 36.442 30.084 6.358 RESID 16 (E): H 8.376 8.376 8.834 -0.458 RESID 17 (P): CA 65.700 65.700 63.847 1.853 RESID 22 (A): N 124.130 124.130 124.257 -0.127 RESID 22 (A): HA 4.178 4.178 4.689 -0.511 RESID 22 (A): CA 49.746 49.746 51.876 -2.130 RESID 22 (A): CB 16.789 16.789 21.624 -4.835 RESID 22 (A): H 8.096 8.096 7.765 0.331 RESID 23 (N): N 117.516 117.516 117.872 -0.356 RESID 23 (N): HA 4.672 4.672 4.702 -0.030 RESID 23 (N): C 171.179 171.179 173.650 -2.471 RESID 23 (N): CA 50.084 50.084 53.395 -3.311 RESID 23 (N): CB 36.737 36.737 40.383 -3.646 RESID 23 (N): H 8.037 8.037 8.646 -0.609 RESID 24 (D): N 118.387 118.387 118.721 -0.334 RESID 24 (D): HA 4.676 4.676 4.765 -0.089 RESID 24 (D): CA 50.660 50.660 53.168 -2.508 RESID 24 (D): CB 40.670 40.670 41.651 -0.981 RESID 24 (D): H 8.198 8.198 7.926 0.272 RESID 25 (T): N 114.224 114.224 116.725 -2.501 RESID 25 (T): HA 5.275 5.275 4.990 0.285 RESID 25 (T): CA 59.162 59.162 61.670 -2.508 RESID 25 (T): CB 68.849 68.849 72.293 -3.444 RESID 25 (T): H 8.090 8.090 8.041 0.049 RESID 26 (I): N 126.637 126.637 123.483 3.154 RESID 26 (I): HA 4.650 4.650 4.547 0.103 RESID 26 (I): C 171.500 171.500 173.958 -2.458 RESID 26 (I): CA 56.930 56.930 59.603 -2.673 RESID 26 (I): CB 38.159 38.159 41.812 -3.653 RESID 26 (I): H 9.314 9.314 8.689 0.625 RESID 27 (I): N 126.764 126.764 122.102 4.662 RESID 27 (I): HA 4.955 4.955 4.922 0.033 RESID 27 (I): C 171.462 171.462 173.817 -2.355 RESID 27 (I): CA 56.909 56.909 59.578 -2.669 RESID 27 (I): CB 38.397 38.397 42.247 -3.850 RESID 27 (I): H 9.280 9.280 7.977 1.303 RESID 28 (L): N 125.666 125.666 126.812 -1.146 RESID 28 (L): HA 4.858 4.858 5.135 -0.277 RESID 28 (L): C 172.714 172.714 176.673 -3.959 RESID 28 (L): CA 50.153 50.153 52.665 -2.512 RESID 28 (L): CB 39.943 39.943 42.544 -2.600 RESID 28 (L): H 8.791 8.791 8.765 0.026 RESID 29 (R): N 119.656 119.656 119.757 -0.101 RESID 29 (R): HA 5.023 5.023 5.002 0.021 RESID 29 (R): C 172.927 172.927 176.191 -3.264 RESID 29 (R): CA 51.933 51.933 54.695 -2.762 RESID 29 (R): CB 31.298 31.298 33.627 -2.329 RESID 29 (R): H 8.742 8.742 7.937 0.805 RESID 30 (N): N 115.104 115.104 115.724 -0.620 RESID 30 (N): HA 4.319 4.319 4.443 -0.124 RESID 30 (N): C 172.025 172.025 173.761 -1.736 RESID 30 (N): CA 51.550 51.550 54.265 -2.715 RESID 30 (N): CB 35.656 35.656 37.750 -2.094 RESID 30 (N): H 8.292 8.292 8.718 -0.426 RESID 31 (L): N 113.394 113.394 118.894 -5.500 RESID 31 (L): HA 3.915 3.915 4.379 -0.464 RESID 31 (L): C 175.815 175.815 176.501 -0.686 RESID 31 (L): CA 52.148 52.148 54.611 -2.462 RESID 31 (L): CB 39.876 39.876 42.261 -2.385 RESID 31 (L): H 7.602 7.602 7.627 -0.025 RESID 32 (N): N 123.357 123.357 122.095 1.262 RESID 32 (N): HA 4.476 4.476 4.878 -0.402 RESID 32 (N): CA 48.784 48.784 51.441 -2.656 RESID 32 (N): CB 36.284 36.284 38.767 -2.483 RESID 32 (N): H 9.816 9.816 8.710 1.106 RESID 33 (P): HA 4.339 4.339 4.271 0.068 RESID 33 (P): CA 61.514 61.514 65.154 -3.640 RESID 33 (P): CB 30.320 30.320 32.044 -1.724 RESID 34 (H): N 111.187 111.187 114.220 -3.033 RESID 34 (H): HA 4.402 4.402 4.716 -0.314 RESID 34 (H): CA 53.125 53.125 55.232 -2.107 RESID 34 (H): CB 25.760 25.760 29.968 -4.208 RESID 34 (H): H 8.856 8.856 8.593 0.263 RESID 35 (S): N 118.219 118.219 116.594 1.625 RESID 35 (S): HA 4.718 4.718 4.504 0.214 RESID 35 (S): CB 60.222 60.222 64.463 -4.241 RESID 35 (S): H 8.262 8.262 7.722 0.540 RESID 36 (T): N 114.157 114.157 110.160 3.997 RESID 36 (T): HA 4.545 4.545 4.670 -0.125 RESID 36 (T): CA 56.508 56.508 60.386 -3.878 RESID 36 (T): CB 70.051 70.051 71.798 -1.747 RESID 36 (T): H 8.451 8.451 8.252 0.199 RESID 37 (M): N 119.815 119.815 116.796 3.019 RESID 37 (M): HA 3.943 3.943 4.351 -0.408 RESID 37 (M): CA 56.204 56.204 58.114 -1.910 RESID 37 (M): CB 28.959 28.959 32.298 -3.339 RESID 37 (M): H 8.928 8.928 8.457 0.471 RESID 38 (D): N 115.357 115.357 120.504 -5.147 RESID 38 (D): HA 4.301 4.301 4.436 -0.135 RESID 38 (D): CA 54.750 54.750 58.092 -3.342 RESID 38 (D): CB 37.934 37.934 40.083 -2.149 RESID 38 (D): H 8.096 8.096 8.749 -0.653 RESID 39 (S): N 118.933 118.933 114.186 4.747 RESID 39 (S): HA 4.253 4.253 4.217 0.036 RESID 39 (S): C 174.818 174.818 175.704 -0.886 RESID 39 (S): CA 58.767 58.767 60.786 -2.019 RESID 39 (S): CB 61.631 61.631 63.081 -1.450 RESID 39 (S): H 8.088 8.088 8.288 -0.200 RESID 40 (I): N 124.376 124.376 119.026 5.350 RESID 40 (I): HA 3.538 3.538 4.122 -0.584 RESID 40 (I): C 174.358 174.358 176.949 -2.591 RESID 40 (I): CA 62.936 62.936 62.923 0.013 RESID 40 (I): CB 35.725 35.725 39.293 -3.568 RESID 40 (I): H 8.009 8.009 7.610 0.399 RESID 41 (L): N 117.914 117.914 120.680 -2.766 RESID 41 (L): HA 3.818 3.818 4.015 -0.197 RESID 41 (L): C 178.292 178.292 179.756 -1.464 RESID 41 (L): CA 55.496 55.496 58.161 -2.665 RESID 41 (L): CB 38.574 38.574 41.714 -3.140 RESID 41 (L): H 8.574 8.574 8.281 0.293 RESID 42 (G): N 105.053 105.053 105.774 -0.721 RESID 42 (G): C 173.318 173.318 175.197 -1.879 RESID 42 (G): CA 44.283 44.283 46.243 -1.960 RESID 42 (G): H 8.207 8.207 8.177 0.030 RESID 43 (A): N 122.411 122.411 122.823 -0.412 RESID 43 (A): HA 4.245 4.245 4.303 -0.058 RESID 43 (A): C 176.200 176.200 178.091 -1.891 RESID 43 (A): CA 51.148 51.148 54.031 -2.883 RESID 43 (A): CB 17.381 17.381 18.929 -1.548 RESID 43 (A): H 7.571 7.571 8.166 -0.595 RESID 44 (L): N 113.121 113.121 115.862 -2.741 RESID 44 (L): HA 4.514 4.514 4.755 -0.240 RESID 44 (L): C 174.187 174.187 178.139 -3.952 RESID 44 (L): CA 52.247 52.247 53.914 -1.667 RESID 44 (L): CB 40.210 40.210 43.128 -2.918 RESID 44 (L): H 7.533 7.533 7.386 0.147 RESID 45 (A): N 123.574 123.574 125.139 -1.565 RESID 45 (A): HA 4.313 4.313 4.095 0.218 RESID 45 (A): CA 53.187 53.187 55.957 -2.770 RESID 45 (A): CB 14.134 14.134 16.538 -2.404 RESID 45 (A): H 7.398 7.398 7.961 -0.563 RESID 46 (P): HA 4.043 4.043 4.316 -0.273 RESID 46 (P): CA 61.784 61.784 63.237 -1.454 RESID 46 (P): CB 27.999 27.999 31.741 -3.742 RESID 47 (Y): N 114.404 114.404 119.533 -5.129 RESID 47 (Y): HA 4.527 4.527 4.800 -0.273 RESID 47 (Y): CA 54.406 54.406 56.780 -2.374 RESID 47 (Y): CB 37.537 37.537 39.320 -1.783 RESID 47 (Y): H 7.897 7.897 7.676 0.221 RESID 48 (A): N 119.845 119.845 119.877 -0.032 RESID 48 (A): HA 4.360 4.360 4.699 -0.339 RESID 48 (A): C 171.938 171.938 175.115 -3.177 RESID 48 (A): CA 49.129 49.129 51.321 -2.192 RESID 48 (A): CB 19.614 19.614 21.297 -1.683 RESID 48 (A): H 8.083 8.083 7.354 0.729 RESID 49 (V): N 122.528 122.528 121.189 1.339 RESID 49 (V): HA 3.904 3.904 4.397 -0.493 RESID 49 (V): C 172.490 172.490 174.581 -2.091 RESID 49 (V): CA 60.373 60.373 62.533 -2.160 RESID 49 (V): CB 28.257 28.257 31.814 -3.558 RESID 49 (V): H 8.414 8.414 8.497 -0.083 RESID 50 (L): N 127.924 127.924 123.982 3.942 RESID 50 (L): HA 4.650 4.650 4.902 -0.252 RESID 50 (L): C 172.488 172.488 175.452 -2.964 RESID 50 (L): CA 50.523 50.523 53.105 -2.582 RESID 50 (L): CB 42.647 42.647 43.999 -1.352 RESID 50 (L): H 7.904 7.904 7.658 0.246 RESID 51 (S): N 114.999 114.999 113.932 1.067 RESID 51 (S): HA 4.783 4.783 4.967 -0.184 RESID 51 (S): C 172.827 172.827 175.250 -2.423 RESID 51 (S): CA 53.708 53.708 57.267 -3.559 RESID 51 (S): CB 63.424 63.424 65.921 -2.497 RESID 51 (S): H 8.623 8.623 8.352 0.271 RESID 52 (S): N 118.355 118.355 113.702 4.653 RESID 52 (S): HA 4.301 4.301 4.270 0.031 RESID 52 (S): C 173.242 173.242 175.479 -2.237 RESID 52 (S): CA 58.709 58.709 60.395 -1.685 RESID 52 (S): CB 59.826 59.826 62.692 -2.866 RESID 52 (S): H 9.117 9.117 8.686 0.431 RESID 53 (S): N 114.926 114.926 116.320 -1.394 RESID 53 (S): HA 4.292 4.292 4.511 -0.219 RESID 53 (S): CA 57.882 57.882 60.296 -2.414 RESID 53 (S): CB 60.220 60.220 63.959 -3.739 RESID 53 (S): H 8.014 8.014 7.591 0.423 RESID 54 (N): N 116.432 116.432 119.674 -3.242 RESID 54 (N): HA 4.914 4.914 4.682 0.232 RESID 54 (N): C 170.744 170.744 175.397 -4.653 RESID 54 (N): CA 52.054 52.054 54.941 -2.887 RESID 54 (N): CB 38.952 38.952 39.306 -0.354 RESID 54 (N): H 7.996 7.996 7.678 0.318 RESID 55 (V): N 118.877 118.877 120.794 -1.917 RESID 55 (V): HA 4.891 4.891 3.916 0.975 RESID 55 (V): C 171.238 171.238 174.610 -3.372 RESID 55 (V): CA 58.709 58.709 63.353 -4.644 RESID 55 (V): CB 31.652 31.652 32.388 -0.736 RESID 55 (V): H 7.421 7.421 7.248 0.173 RESID 56 (R): N 125.757 125.757 126.779 -1.022 RESID 56 (R): HA 4.708 4.708 4.627 0.081 RESID 56 (R): C 172.321 172.321 174.486 -2.165 RESID 56 (R): CA 51.878 51.878 54.474 -2.596 RESID 56 (R): CB 30.211 30.211 32.640 -2.429 RESID 56 (R): H 9.011 9.011 8.830 0.181 RESID 57 (V): N 125.646 125.646 127.677 -2.031 RESID 57 (V): HA 3.878 3.878 3.879 -0.001 RESID 57 (V): C 172.129 172.129 175.438 -3.309 RESID 57 (V): CA 59.043 59.043 62.624 -3.581 RESID 57 (V): CB 30.019 30.019 31.803 -1.784 RESID 57 (V): H 8.794 8.794 8.517 0.277 RESID 58 (I): N 127.547 127.547 130.310 -2.763 RESID 58 (I): HA 4.049 4.049 4.032 0.017 RESID 58 (I): C 172.672 172.672 175.034 -2.362 RESID 58 (I): CA 57.246 57.246 59.917 -2.671 RESID 58 (I): CB 32.839 32.839 38.345 -5.506 RESID 58 (I): H 7.259 7.259 8.118 -0.859 RESID 59 (K): N 127.231 127.231 125.562 1.669 RESID 59 (K): HA 4.532 4.532 4.701 -0.169 RESID 59 (K): C 173.119 173.119 175.871 -2.752 RESID 59 (K): CA 52.444 52.444 55.288 -2.844 RESID 59 (K): CB 32.374 32.374 34.323 -1.949 RESID 59 (K): H 8.571 8.571 8.376 0.195 RESID 60 (D): N 123.232 123.232 120.459 2.773 RESID 60 (D): HA 4.496 4.496 4.634 -0.138 RESID 60 (D): C 174.118 174.118 176.259 -2.141 RESID 60 (D): CA 50.786 50.786 54.221 -3.436 RESID 60 (D): CB 40.058 40.058 42.169 -2.111 RESID 60 (D): H 8.527 8.527 8.721 -0.194 RESID 61 (K): N 125.977 125.977 119.858 6.119 RESID 61 (K): HA 3.918 3.918 4.367 -0.449 RESID 61 (K): C 174.696 174.696 177.278 -2.582 RESID 61 (K): CA 56.017 56.017 57.147 -1.130 RESID 61 (K): CB 29.813 29.813 33.035 -3.222 RESID 61 (K): H 8.770 8.770 8.480 0.290 RESID 62 (Q): N 116.732 116.732 118.735 -2.003 RESID 62 (Q): HA 4.252 4.252 4.272 -0.020 RESID 62 (Q): C 174.793 174.793 176.480 -1.687 RESID 62 (Q): CA 55.001 55.001 57.063 -2.062 RESID 62 (Q): CB 26.516 26.516 29.692 -3.176 RESID 62 (Q): H 8.538 8.538 8.800 -0.262 RESID 63 (T): N 108.519 108.519 110.040 -1.521 RESID 63 (T): HA 4.265 4.265 4.529 -0.264 RESID 63 (T): CA 59.302 59.302 60.070 -0.768 RESID 63 (T): CB 67.891 67.891 71.167 -3.276 RESID 63 (T): H 7.882 7.882 7.699 0.183 RESID 64 (Q): N 113.890 113.890 119.860 -5.970 RESID 64 (Q): HA 3.829 3.829 4.553 -0.724 RESID 64 (Q): C 172.129 172.129 174.969 -2.840 RESID 64 (Q): CA 54.560 54.560 55.002 -0.442 RESID 64 (Q): CB 23.812 23.812 26.922 -3.110 RESID 64 (Q): H 8.188 8.188 8.613 -0.425 RESID 65 (L): N 119.516 119.516 119.386 0.130 RESID 65 (L): HA 4.463 4.463 4.603 -0.140 RESID 65 (L): C 174.174 174.174 175.635 -1.461 RESID 65 (L): CA 51.024 51.024 52.858 -1.834 RESID 65 (L): CB 39.608 39.608 45.512 -5.904 RESID 65 (L): H 7.682 7.682 7.290 0.392 RESID 66 (N): N 117.776 117.776 118.265 -0.489 RESID 66 (N): HA 4.958 4.958 4.874 0.084 RESID 66 (N): C 171.913 171.913 176.148 -4.235 RESID 66 (N): CA 50.440 50.440 53.215 -2.775 RESID 66 (N): CB 36.771 36.771 39.097 -2.326 RESID 66 (N): H 8.771 8.771 8.149 0.622 RESID 67 (R): N 117.508 117.508 121.450 -3.942 RESID 67 (R): HA 4.193 4.193 4.398 -0.205 RESID 67 (R): CA 53.615 53.615 56.315 -2.700 RESID 67 (R): CB 28.137 28.137 30.426 -2.289 RESID 67 (R): H 8.313 8.313 8.129 0.184 RESID 68 (G): N 107.904 107.904 107.344 0.560 RESID 68 (G): CA 42.842 42.842 45.720 -2.878 RESID 68 (G): H 9.437 9.437 8.658 0.779 RESID 69 (F): N 113.804 113.804 116.984 -3.180 RESID 69 (F): HA 5.754 5.754 5.524 0.230 RESID 69 (F): C 170.151 170.151 172.607 -2.456 RESID 69 (F): CA 51.625 51.625 54.576 -2.951 RESID 69 (F): CB 39.587 39.587 41.846 -2.259 RESID 69 (F): H 6.750 6.750 7.368 -0.618 RESID 70 (A): N 118.965 118.965 119.357 -0.392 RESID 70 (A): HA 4.807 4.807 4.045 0.762 RESID 70 (A): C 171.693 171.693 174.624 -2.931 RESID 70 (A): CA 47.155 47.155 50.696 -3.541 RESID 70 (A): CB 21.153 21.153 22.063 -0.910 RESID 70 (A): H 8.526 8.526 8.043 0.483 RESID 71 (F): N 117.469 117.469 117.748 -0.279 RESID 71 (F): HA 5.537 5.537 5.589 -0.052 RESID 71 (F): C 172.630 172.630 174.569 -1.939 RESID 71 (F): CA 52.609 52.609 55.742 -3.134 RESID 71 (F): CB 39.675 39.675 44.129 -4.454 RESID 71 (F): H 8.824 8.824 8.753 0.071 RESID 72 (I): N 122.867 122.867 118.723 4.144 RESID 72 (I): HA 5.022 5.022 4.737 0.285 RESID 72 (I): CA 56.881 56.881 60.329 -3.448 RESID 72 (I): CB 37.031 37.031 41.561 -4.530 RESID 72 (I): H 9.555 9.555 8.622 0.933 RESID 73 (Q): N 128.422 128.422 127.272 1.150 RESID 73 (Q): HA 5.170 5.170 4.356 0.814 RESID 73 (Q): CA 52.252 52.252 55.680 -3.428 RESID 73 (Q): CB 28.291 28.291 30.040 -1.749 RESID 73 (Q): H 8.964 8.964 8.383 0.581 RESID 74 (L): N 126.707 126.707 126.451 0.256 RESID 74 (L): HA 4.789 4.789 4.776 0.013 RESID 74 (L): CA 50.617 50.617 53.225 -2.608 RESID 74 (L): CB 44.885 44.885 45.175 -0.290 RESID 74 (L): H 8.420 8.420 8.029 0.391 RESID 75 (S): HA 4.284 4.284 4.882 -0.598 RESID 75 (S): CA 55.390 55.390 56.549 -1.159 RESID 75 (S): CB 61.275 61.275 65.503 -4.228 RESID 76 (T): N 116.193 116.193 116.444 -0.251 RESID 76 (T): HA 3.994 3.994 4.229 -0.235 RESID 76 (T): C 174.630 174.630 176.222 -1.592 RESID 76 (T): CA 64.225 64.225 66.017 -1.792 RESID 76 (T): CB 66.003 66.003 68.827 -2.824 RESID 76 (T): H 8.614 8.614 8.382 0.232 RESID 77 (I): N 120.400 120.400 121.311 -0.911 RESID 77 (I): HA 3.911 3.911 3.850 0.061 RESID 77 (I): C 175.577 175.577 177.368 -1.791 RESID 77 (I): CA 61.264 61.264 63.739 -2.475 RESID 77 (I): CB 35.379 35.379 37.880 -2.501 RESID 77 (I): H 8.044 8.044 8.226 -0.182 RESID 78 (E): N 120.562 120.562 119.586 0.976 RESID 78 (E): HA 4.062 4.062 4.079 -0.017 RESID 78 (E): C 176.596 176.596 177.632 -1.036 RESID 78 (E): CA 56.355 56.355 58.974 -2.619 RESID 78 (E): CB 27.668 27.668 28.915 -1.247 RESID 78 (E): H 7.548 7.548 8.354 -0.806 RESID 79 (A): N 122.789 122.789 121.714 1.075 RESID 79 (A): HA 3.923 3.923 4.336 -0.413 RESID 79 (A): C 175.736 175.736 179.071 -3.335 RESID 79 (A): CA 52.649 52.649 54.981 -2.332 RESID 79 (A): CB 15.305 15.305 18.743 -3.438 RESID 79 (A): H 9.279 9.279 8.191 1.088 RESID 80 (A): N 118.643 118.643 120.091 -1.448 RESID 80 (A): HA 4.001 4.001 3.902 0.099 RESID 80 (A): C 177.943 177.943 179.422 -1.479 RESID 80 (A): CA 52.521 52.521 54.527 -2.006 RESID 80 (A): CB 15.281 15.281 18.593 -3.312 RESID 80 (A): H 7.688 7.688 7.960 -0.272 RESID 81 (Q): N 116.877 116.877 116.876 0.001 RESID 81 (Q): HA 4.015 4.015 4.127 -0.112 RESID 81 (Q): CA 55.760 55.760 58.007 -2.247 RESID 81 (Q): CB 25.786 25.786 28.672 -2.886 RESID 81 (Q): H 7.593 7.593 7.979 -0.386 RESID 82 (L): N 119.946 119.946 122.645 -2.699 RESID 82 (L): HA 4.121 4.121 4.171 -0.050 RESID 82 (L): C 175.358 175.358 178.374 -3.016 RESID 82 (L): CA 54.781 54.781 56.842 -2.061 RESID 82 (L): CB 38.240 38.240 41.350 -3.110 RESID 82 (L): H 8.258 8.258 7.502 0.756 RESID 83 (L): N 119.288 119.288 119.601 -0.313 RESID 83 (L): HA 3.585 3.585 3.983 -0.398 RESID 83 (L): C 175.365 175.365 178.541 -3.176 RESID 83 (L): CA 56.142 56.142 58.395 -2.253 RESID 83 (L): CB 38.875 38.875 41.521 -2.646 RESID 83 (L): H 8.407 8.407 7.873 0.534 RESID 84 (Q): N 115.391 115.391 117.763 -2.372 RESID 84 (Q): HA 3.878 3.878 4.078 -0.200 RESID 84 (Q): C 176.472 176.472 177.924 -1.452 RESID 84 (Q): CA 56.142 56.142 58.435 -2.293 RESID 84 (Q): CB 25.733 25.733 28.401 -2.668 RESID 84 (Q): H 7.347 7.347 7.669 -0.322 RESID 85 (I): N 119.593 119.593 120.168 -0.575 RESID 85 (I): HA 3.607 3.607 3.647 -0.040 RESID 85 (I): CA 61.779 61.779 64.422 -2.643 RESID 85 (I): CB 35.948 35.948 38.236 -2.288 RESID 85 (I): H 7.650 7.650 7.498 0.152 RESID 86 (L): N 116.537 116.537 120.047 -3.510 RESID 86 (L): HA 3.757 3.757 3.927 -0.170 RESID 86 (L): C 177.610 177.610 179.255 -1.645 RESID 86 (L): CA 54.521 54.521 58.245 -3.724 RESID 86 (L): CB 39.226 39.226 41.291 -2.064 RESID 86 (L): H 8.410 8.410 7.910 0.500 RESID 87 (Q): N 115.959 115.959 116.842 -0.883 RESID 87 (Q): HA 4.009 4.009 4.092 -0.083 RESID 87 (Q): C 174.156 174.156 176.525 -2.369 RESID 87 (Q): CA 55.735 55.735 57.556 -1.821 RESID 87 (Q): CB 25.516 25.516 28.541 -3.025 RESID 87 (Q): H 8.406 8.406 7.636 0.770 RESID 88 (A): N 120.044 120.044 120.560 -0.516 RESID 88 (A): HA 4.338 4.338 4.462 -0.124 RESID 88 (A): C 174.373 174.373 176.140 -1.767 RESID 88 (A): CA 48.933 48.933 52.205 -3.272 RESID 88 (A): CB 16.681 16.681 19.924 -3.243 RESID 88 (A): H 7.110 7.110 7.729 -0.619 RESID 89 (L): N 119.696 119.696 116.436 3.260 RESID 89 (L): HA 3.929 3.929 4.864 -0.935 RESID 89 (L): C 175.387 175.387 175.026 0.361 RESID 89 (L): CA 53.364 53.364 54.552 -1.188 RESID 89 (L): CB 39.775 39.775 43.936 -4.161 RESID 89 (L): H 6.693 6.693 7.398 -0.705 RESID 90 (H): N 120.136 120.136 118.475 1.661 RESID 90 (H): HA 4.419 4.419 4.894 -0.475 RESID 90 (H): CA 50.226 50.226 54.641 -4.415 RESID 90 (H): CB 27.853 27.853 30.581 -2.728 RESID 90 (H): H 8.299 8.299 8.467 -0.168 RESID 91 (P): HA 4.367 4.367 4.731 -0.364 RESID 91 (P): CA 60.550 60.550 61.833 -1.283 RESID 91 (P): CB 29.416 29.416 32.104 -2.688 RESID 92 (P): HA 4.815 4.815 4.359 0.456 RESID 92 (P): CA 59.812 59.812 63.372 -3.560 RESID 92 (P): CB 30.119 30.119 31.932 -1.813 RESID 93 (L): N 121.469 121.469 121.922 -0.453 RESID 93 (L): HA 3.954 3.954 4.394 -0.440 RESID 93 (L): CA 53.500 53.500 55.080 -1.580 RESID 93 (L): CB 39.889 39.889 40.199 -0.310 RESID 93 (L): H 8.404 8.404 7.828 0.576 RESID 94 (T): HA 5.276 5.276 4.669 0.607 RESID 94 (T): CA 57.077 57.077 61.665 -4.588 RESID 94 (T): CB 69.076 69.076 69.668 -0.592 RESID 95 (I): N 121.239 121.239 126.454 -5.215 RESID 95 (I): HA 4.184 4.184 4.048 0.136 RESID 95 (I): CA 58.054 58.054 61.089 -3.035 RESID 95 (I): CB 37.534 37.534 39.457 -1.923 RESID 95 (I): H 8.317 8.317 8.624 -0.307 RESID 96 (D): N 130.909 130.909 127.660 3.249 RESID 96 (D): HA 4.292 4.292 4.271 0.021 RESID 96 (D): CA 53.001 53.001 55.065 -2.064 RESID 96 (D): CB 37.114 37.114 40.191 -3.077 RESID 96 (D): H 9.837 9.837 9.014 0.823 RESID 97 (G): N 102.578 102.578 103.726 -1.148 RESID 97 (G): C 170.992 170.992 174.652 -3.660 RESID 97 (G): CA 42.754 42.754 45.648 -2.894 RESID 97 (G): H 8.638 8.638 8.105 0.533 RESID 98 (K): N 120.330 120.330 121.760 -1.430 RESID 98 (K): HA 4.629 4.629 4.703 -0.074 RESID 98 (K): C 172.675 172.675 176.073 -3.398 RESID 98 (K): CA 50.304 50.304 54.139 -3.836 RESID 98 (K): CB 31.136 31.136 32.084 -0.948 RESID 98 (K): H 7.440 7.440 8.084 -0.644 RESID 99 (T): N 119.612 119.612 114.191 5.421 RESID 99 (T): HA 4.356 4.356 4.305 0.051 RESID 99 (T): C 171.511 171.511 174.586 -3.075 RESID 99 (T): CA 60.382 60.382 61.902 -1.520 RESID 99 (T): CB 65.967 65.967 69.891 -3.924 RESID 99 (T): H 8.626 8.626 7.989 0.637 RESID 100 (I): N 129.389 129.389 121.426 7.963 RESID 100 (I): HA 4.358 4.358 4.045 0.313 RESID 100 (I): C 172.710 172.710 176.112 -3.402 RESID 100 (I): CA 55.202 55.202 60.097 -4.895 RESID 100 (I): CB 34.925 34.925 37.015 -2.090 RESID 100 (I): H 8.463 8.463 8.463 -0.000 RESID 101 (N): N 123.767 123.767 125.590 -1.823 RESID 101 (N): HA 4.904 4.904 4.950 -0.046 RESID 101 (N): C 170.860 170.860 174.214 -3.354 RESID 101 (N): CA 49.884 49.884 52.936 -3.052 RESID 101 (N): CB 38.364 38.364 40.399 -2.035 RESID 101 (N): H 7.878 7.878 8.444 -0.566 RESID 102 (V): N 122.207 122.207 120.684 1.523 RESID 102 (V): HA 4.933 4.933 4.540 0.393 RESID 102 (V): C 175.222 175.222 174.955 0.267 RESID 102 (V): CA 57.981 57.981 60.719 -2.738 RESID 102 (V): CB 31.183 31.183 34.368 -3.185 RESID 102 (V): H 8.503 8.503 8.319 0.184 RESID 103 (E): N 124.079 124.079 127.965 -3.886 RESID 103 (E): HA 4.557 4.557 4.618 -0.061 RESID 103 (E): CA 51.772 51.772 55.622 -3.850 RESID 103 (E): CB 31.226 31.226 33.423 -2.197 RESID 103 (E): H 8.627 8.627 8.547 0.080 RESID 104 (F): N 121.287 121.287 119.935 1.352 RESID 104 (F): HA 5.047 5.047 4.742 0.305 RESID 104 (F): C 173.023 173.023 174.351 -1.328 RESID 104 (F): CA 55.305 55.305 56.985 -1.680 RESID 104 (F): CB 38.342 38.342 42.463 -4.121 RESID 104 (F): H 8.778 8.778 8.474 0.304 RESID 105 (A): N 127.703 127.703 126.856 0.847 RESID 105 (A): HA 4.278 4.278 4.519 -0.241 RESID 105 (A): C 172.939 172.939 175.216 -2.277 RESID 105 (A): CA 48.936 48.936 51.945 -3.009 RESID 105 (A): CB 17.822 17.822 19.205 -1.383 RESID 105 (A): H 8.630 8.630 7.967 0.663 RESID 106 (K): N 121.259 121.259 119.044 2.215 RESID 106 (K): HA 4.211 4.211 4.341 -0.130 RESID 106 (K): C 174.939 174.939 176.195 -1.256 RESID 106 (K): CA 52.995 52.995 54.741 -1.746 RESID 106 (K): CB 30.290 30.290 33.178 -2.889 RESID 106 (K): H 8.289 8.289 7.718 0.571 RESID 107 (G): N 111.965 111.965 107.689 4.276 RESID 107 (G): C 171.215 171.215 174.247 -3.032 RESID 107 (G): CA 42.651 42.651 43.964 -1.313 RESID 107 (G): H 8.921 8.921 8.242 0.679 RESID 108 (S): N 114.479 114.479 115.736 -1.257 RESID 108 (S): HA 4.294 4.294 4.422 -0.128 RESID 108 (S): C 172.040 172.040 173.553 -1.513 RESID 108 (S): CA 55.336 55.336 58.777 -3.441 RESID 108 (S): H 8.197 8.197 8.431 -0.234 RESID 109 (K): N 123.374 123.374 119.315 4.059 RESID 109 (K): HA 4.198 4.198 4.485 -0.287 RESID 109 (K): C 173.967 173.967 176.135 -2.168 RESID 109 (K): CA 53.730 53.730 55.680 -1.950 RESID 109 (K): CB 30.137 30.137 33.656 -3.519 RESID 109 (K): H 8.306 8.306 8.264 0.042 RESID 110 (R): N 134.189 134.189 120.673 13.516 RESID 110 (R): HA 4.542 4.542 4.658 -0.116 RESID 110 (R): C 173.119 173.119 174.504 -1.385 RESID 110 (R): CA 52.474 52.474 55.306 -2.833 RESID 110 (R): CB 32.296 32.296 31.778 0.518 RESID 111 (D): N 123.210 123.210 120.302 2.908 RESID 111 (D): HA 4.519 4.519 5.003 -0.484 RESID 111 (D): C 174.187 174.187 174.659 -0.472 RESID 111 (D): CA 52.307 52.307 53.992 -1.685 RESID 111 (D): CB 40.206 40.206 42.275 -2.069 RESID 111 (D): H 8.523 8.523 8.405 0.118 RESID 112 (M): HA 4.330 4.330 4.713 -0.383 RESID 112 (M): CA 53.074 53.074 55.567 -2.493 RESID 112 (M): CB 30.057 30.057 34.655 -4.598 RESID 113 (A): N 124.061 124.061 125.531 -1.470 RESID 113 (A): HA 4.229 4.229 4.633 -0.404 RESID 113 (A): C 175.243 175.243 175.959 -0.716 RESID 113 (A): CA 49.967 49.967 52.185 -2.218 RESID 113 (A): CB 16.436 16.436 19.797 -3.361 RESID 113 (A): H 8.214 8.214 8.215 -0.001 RESID 114 (S): N 114.286 114.286 117.314 -3.028 RESID 114 (S): HA 4.376 4.376 4.812 -0.436 RESID 114 (S): CA 55.596 55.596 58.279 -2.683 RESID 114 (S): CB 61.009 61.009 64.376 -3.368 RESID 114 (S): H 8.124 8.124 8.678 -0.554 RESID 119 (R): N 122.813 122.813 127.207 -4.394 RESID 119 (R): HA 4.294 4.294 4.655 -0.361 RESID 119 (R): C 173.654 173.654 175.206 -1.552 RESID 119 (R): CA 53.701 53.701 55.565 -1.864 RESID 119 (R): CB 28.140 28.140 30.547 -2.407 RESID 119 (R): H 8.246 8.246 8.497 -0.251 RESID 120 (I): N 121.624 121.624 123.702 -2.078 RESID 120 (I): HA 4.099 4.099 4.142 -0.043 RESID 120 (I): C 173.651 173.651 175.768 -2.117 RESID 120 (I): CA 58.593 58.593 62.434 -3.841 RESID 120 (I): CB 36.091 36.091 38.507 -2.416 RESID 120 (I): H 8.084 8.084 8.385 -0.301 RESID 121 (S): N 119.953 119.953 123.264 -3.311 RESID 121 (S): HA 4.378 4.378 4.622 -0.244 RESID 121 (S): C 170.780 170.780 173.026 -2.246 RESID 121 (S): CA 55.506 55.506 58.181 -2.675 RESID 121 (S): CB 61.571 61.571 63.693 -2.122 RESID 121 (S): H 8.300 8.300 8.471 -0.171 RESID 123 (A): N 119.892 119.892 123.761 -3.869 RESID 123 (A): HA 4.102 4.102 5.190 -1.088 RESID 123 (A): CA 58.473 58.473 53.123 5.351 RESID 123 (A): H 8.305 8.305 8.926 -0.621 RESID 124 (S): N 122.264 122.264 113.741 8.523 RESID 124 (S): HA 4.384 4.384 4.770 -0.386 RESID 124 (S): CA 55.632 55.632 58.305 -2.673 RESID 124 (S): CB 60.925 60.925 64.213 -3.288 RESID 124 (S): H 8.353 8.353 8.158 0.195 RESID 125 (V): N 121.433 121.433 123.051 -1.618 RESID 125 (V): HA 4.073 4.073 4.309 -0.236 RESID 125 (V): C 173.240 173.240 174.806 -1.566 RESID 125 (V): CA 59.588 59.588 63.179 -3.591 RESID 125 (V): CB 30.198 30.198 33.503 -3.305 RESID 125 (V): H 8.014 8.014 8.415 -0.401 RESID 126 (A): N 127.185 127.185 129.494 -2.309 RESID 126 (A): HA 4.278 4.278 4.686 -0.408 RESID 126 (A): C 175.118 175.118 177.831 -2.713 RESID 126 (A): CA 49.919 49.919 51.981 -2.062 RESID 126 (A): CB 16.532 16.532 18.859 -2.327 RESID 126 (A): H 8.277 8.277 8.187 0.090 RESID 127 (S): N 115.148 115.148 114.875 0.273 RESID 127 (S): HA 4.420 4.420 4.478 -0.058 RESID 127 (S): C 172.168 172.168 174.964 -2.796 RESID 127 (S): CA 55.770 55.770 59.023 -3.253 RESID 127 (S): CB 58.992 58.992 63.499 -4.507 RESID 127 (S): H 8.249 8.249 8.443 -0.194 RESID 128 (T): N 115.498 115.498 115.479 0.019 RESID 128 (T): C 171.392 171.392 172.715 -1.323 RESID 128 (T): CA 59.083 59.083 61.499 -2.416 RESID 128 (T): H 8.050 8.050 7.480 0.570 RESID 129 (A): N 126.543 126.543 124.799 1.744 RESID 129 (A): HA 4.236 4.236 4.948 -0.712 RESID 129 (A): C 174.650 174.650 176.210 -1.560 RESID 129 (A): CA 49.794 49.794 51.350 -1.556 RESID 129 (A): CB 16.538 16.538 20.590 -4.052 RESID 129 (A): H 8.160 8.160 8.062 0.098 RESID 130 (I): N 120.371 120.371 115.324 5.047 RESID 130 (I): HA 4.099 4.099 4.546 -0.447 RESID 130 (I): C 173.651 173.651 174.172 -0.521 RESID 130 (I): CA 58.513 58.513 60.431 -1.918 RESID 130 (I): CB 36.091 36.091 39.659 -3.568 RESID 130 (I): H 8.043 8.043 8.129 -0.086 N HA C CA CB H RESID 5 (V): 0.887 -0.578 -0.775 -1.937 -2.625 -0.023 RESID 6 (L): 1.041 -0.725 -0.693 -1.847 -4.657 0.050 RESID 7 (A): 0.446 -0.667 -1.343 -1.466 -4.092 -0.617 RESID 8 (S): 0.621 -0.132 -1.595 -2.958 -2.852 -0.485 RESID 9 (Q): 1.029 -0.428 -1.189 -1.511 -4.292 -0.446 RESID 10 (A): -1.454 -0.170 -1.184 -1.889 -3.161 -0.385 RESID 11 (L): 0.972 -0.341 -1.768 -1.927 -3.365 -0.257 RESID 12 (S): 0.441 ----- -1.439 -2.084 -9.612 -0.341 RESID 13 (Q): 3.114 -0.587 ----- -0.926 ----- -0.502 RESID 14 (G): -0.143 ----- ----- -1.601 ----- 0.039 RESID 15 (S): -0.810 -0.414 ----- -1.825 -5.371 -0.370 RESID 16 (E): -4.969 0.064 ----- -5.193 6.358 -0.458 RESID 17 (P): ----- ----- ----- 1.853 ----- ----- RESID 22 (A): -0.127 -0.511 ----- -2.130 -4.835 0.331 RESID 23 (N): -0.356 -0.030 -2.471 -3.311 -3.646 -0.609 RESID 24 (D): -0.334 -0.089 ----- -2.508 -0.981 0.272 RESID 25 (T): -2.501 0.285 ----- -2.508 -3.444 0.049 RESID 26 (I): 3.154 0.103 -2.458 -2.673 -3.653 0.625 RESID 27 (I): 4.662 0.033 -2.355 -2.669 -3.850 1.303 RESID 28 (L): -1.146 -0.277 -3.959 -2.512 -2.600 0.026 RESID 29 (R): -0.101 0.021 -3.264 -2.762 -2.329 0.805 RESID 30 (N): -0.620 -0.124 -1.736 -2.715 -2.094 -0.426 RESID 31 (L): -5.500 -0.464 -0.686 -2.462 -2.385 -0.025 RESID 32 (N): 1.262 -0.402 ----- -2.656 -2.483 1.106 RESID 33 (P): ----- 0.068 ----- -3.640 -1.724 ----- RESID 34 (H): -3.033 -0.314 ----- -2.107 -4.208 0.263 RESID 35 (S): 1.625 0.214 ----- ----- -4.241 0.540 RESID 36 (T): 3.997 -0.125 ----- -3.878 -1.747 0.199 RESID 37 (M): 3.019 -0.408 ----- -1.910 -3.339 0.471 RESID 38 (D): -5.147 -0.135 ----- -3.342 -2.149 -0.653 RESID 39 (S): 4.747 0.036 -0.886 -2.019 -1.450 -0.200 RESID 40 (I): 5.350 -0.584 -2.591 0.013 -3.568 0.399 RESID 41 (L): -2.766 -0.197 -1.464 -2.665 -3.140 0.293 RESID 42 (G): -0.721 ----- -1.879 -1.960 ----- 0.030 RESID 43 (A): -0.412 -0.058 -1.891 -2.883 -1.548 -0.595 RESID 44 (L): -2.741 -0.240 -3.952 -1.667 -2.918 0.147 RESID 45 (A): -1.565 0.218 ----- -2.770 -2.404 -0.563 RESID 46 (P): ----- -0.273 ----- -1.454 -3.742 ----- RESID 47 (Y): -5.129 -0.273 ----- -2.374 -1.783 0.221 RESID 48 (A): -0.032 -0.339 -3.177 -2.192 -1.683 0.729 RESID 49 (V): 1.339 -0.493 -2.091 -2.160 -3.558 -0.083 RESID 50 (L): 3.942 -0.252 -2.964 -2.582 -1.352 0.246 RESID 51 (S): 1.067 -0.184 -2.423 -3.559 -2.497 0.271 RESID 52 (S): 4.653 0.031 -2.237 -1.685 -2.866 0.431 RESID 53 (S): -1.394 -0.219 ----- -2.414 -3.739 0.423 RESID 54 (N): -3.242 0.232 -4.653 -2.887 -0.354 0.318 RESID 55 (V): -1.917 0.975 -3.372 -4.644 -0.736 0.173 RESID 56 (R): -1.022 0.081 -2.165 -2.596 -2.429 0.181 RESID 57 (V): -2.031 -0.001 -3.309 -3.581 -1.784 0.277 RESID 58 (I): -2.763 0.017 -2.362 -2.671 -5.506 -0.859 RESID 59 (K): 1.669 -0.169 -2.752 -2.844 -1.949 0.195 RESID 60 (D): 2.773 -0.138 -2.141 -3.436 -2.111 -0.194 RESID 61 (K): 6.119 -0.449 -2.582 -1.130 -3.222 0.290 RESID 62 (Q): -2.003 -0.020 -1.687 -2.062 -3.176 -0.262 RESID 63 (T): -1.521 -0.264 ----- -0.768 -3.276 0.183 RESID 64 (Q): -5.970 -0.724 -2.840 -0.442 -3.110 -0.425 RESID 65 (L): 0.130 -0.140 -1.461 -1.834 -5.904 0.392 RESID 66 (N): -0.489 0.084 -4.235 -2.775 -2.326 0.622 RESID 67 (R): -3.942 -0.205 ----- -2.700 -2.289 0.184 RESID 68 (G): 0.560 ----- ----- -2.878 ----- 0.779 RESID 69 (F): -3.180 0.230 -2.456 -2.951 -2.259 -0.618 RESID 70 (A): -0.392 0.762 -2.931 -3.541 -0.910 0.483 RESID 71 (F): -0.279 -0.052 -1.939 -3.134 -4.454 0.071 RESID 72 (I): 4.144 0.285 ----- -3.448 -4.530 0.933 RESID 73 (Q): 1.150 0.814 ----- -3.428 -1.749 0.581 RESID 74 (L): 0.256 0.013 ----- -2.608 -0.290 0.391 RESID 75 (S): ----- -0.598 ----- -1.159 -4.228 ----- RESID 76 (T): -0.251 -0.235 -1.592 -1.792 -2.824 0.232 RESID 77 (I): -0.911 0.061 -1.791 -2.475 -2.501 -0.182 RESID 78 (E): 0.976 -0.017 -1.036 -2.619 -1.247 -0.806 RESID 79 (A): 1.075 -0.413 -3.335 -2.332 -3.438 1.088 RESID 80 (A): -1.448 0.099 -1.479 -2.006 -3.312 -0.272 RESID 81 (Q): 0.001 -0.112 ----- -2.247 -2.886 -0.386 RESID 82 (L): -2.699 -0.050 -3.016 -2.061 -3.110 0.756 RESID 83 (L): -0.313 -0.398 -3.176 -2.253 -2.646 0.534 RESID 84 (Q): -2.372 -0.200 -1.452 -2.293 -2.668 -0.322 RESID 85 (I): -0.575 -0.040 ----- -2.643 -2.288 0.152 RESID 86 (L): -3.510 -0.170 -1.645 -3.724 -2.064 0.500 RESID 87 (Q): -0.883 -0.083 -2.369 -1.821 -3.025 0.770 RESID 88 (A): -0.516 -0.124 -1.767 -3.272 -3.243 -0.619 RESID 89 (L): 3.260 -0.935 0.361 -1.188 -4.161 -0.705 RESID 90 (H): 1.661 -0.475 ----- -4.415 -2.728 -0.168 RESID 91 (P): ----- -0.364 ----- -1.283 -2.688 ----- RESID 92 (P): ----- 0.456 ----- -3.560 -1.813 ----- RESID 93 (L): -0.453 -0.440 ----- -1.580 -0.310 0.576 RESID 94 (T): ----- 0.607 ----- -4.588 -0.592 ----- RESID 95 (I): -5.215 0.136 ----- -3.035 -1.923 -0.307 RESID 96 (D): 3.249 0.021 ----- -2.064 -3.077 0.823 RESID 97 (G): -1.148 ----- -3.660 -2.894 ----- 0.533 RESID 98 (K): -1.430 -0.074 -3.398 -3.836 -0.948 -0.644 RESID 99 (T): 5.421 0.051 -3.075 -1.520 -3.924 0.637 RESID 100 (I): 7.963 0.313 -3.402 -4.895 -2.090 -0.000 RESID 101 (N): -1.823 -0.046 -3.354 -3.052 -2.035 -0.566 RESID 102 (V): 1.523 0.393 0.267 -2.738 -3.185 0.184 RESID 103 (E): -3.886 -0.061 ----- -3.850 -2.197 0.080 RESID 104 (F): 1.352 0.305 -1.328 -1.680 -4.121 0.304 RESID 105 (A): 0.847 -0.241 -2.277 -3.009 -1.383 0.663 RESID 106 (K): 2.215 -0.130 -1.256 -1.746 -2.889 0.571 RESID 107 (G): 4.276 ----- -3.032 -1.313 ----- 0.679 RESID 108 (S): -1.257 -0.128 -1.513 -3.441 ----- -0.234 RESID 109 (K): 4.059 -0.287 -2.168 -1.950 -3.519 0.042 RESID 110 (R): 13.516 -0.116 -1.385 -2.833 0.518 ----- RESID 111 (D): 2.908 -0.484 -0.472 -1.685 -2.069 0.118 RESID 112 (M): ----- -0.383 ----- -2.493 -4.598 ----- RESID 113 (A): -1.470 -0.404 -0.716 -2.218 -3.361 -0.001 RESID 114 (S): -3.028 -0.436 ----- -2.683 -3.368 -0.554 RESID 119 (R): -4.394 -0.361 -1.552 -1.864 -2.407 -0.251 RESID 120 (I): -2.078 -0.043 -2.117 -3.841 -2.416 -0.301 RESID 121 (S): -3.311 -0.244 -2.246 -2.675 -2.122 -0.171 RESID 123 (A): -3.869 -1.088 ----- 5.351 ----- -0.621 RESID 124 (S): 8.523 -0.386 ----- -2.673 -3.288 0.195 RESID 125 (V): -1.618 -0.236 -1.566 -3.591 -3.305 -0.401 RESID 126 (A): -2.309 -0.408 -2.713 -2.062 -2.327 0.090 RESID 127 (S): 0.273 -0.058 -2.796 -3.253 -4.507 -0.194 RESID 128 (T): 0.019 ----- -1.323 -2.416 ----- 0.570 RESID 129 (A): 1.744 -0.712 -1.560 -1.556 -4.052 0.098 RESID 130 (I): 5.047 -0.447 -0.521 -1.918 -3.568 -0.086 DATA CS_STAT_INFO N RMS: 3.149 ppm Count: 110 Average Difference: -0.150 +/- 3.159 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 109 Average Difference: 0.152 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 2.330 ppm Count: 78 Average Difference: 2.106 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 2.688 ppm Count: 117 Average Difference: 2.400 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 3.197 ppm Count: 107 Average Difference: 2.766 +/- 1.612 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 109 Average Difference: -0.078 +/- 0.470 ppm