For BMRB entry 17824: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 35 (W): N 118.681 118.681 119.712 -1.031 RESID 35 (W): HA 4.643 4.643 4.755 -0.112 RESID 35 (W): C 175.833 175.833 176.043 -0.210 RESID 35 (W): CA 56.900 56.900 56.754 0.146 RESID 35 (W): CB 29.375 29.375 30.200 -0.825 RESID 35 (W): H 7.831 7.831 8.305 -0.474 RESID 36 (D): N 121.178 121.178 121.666 -0.488 RESID 36 (D): HA 4.574 4.574 4.684 -0.110 RESID 36 (D): C 175.821 175.821 176.725 -0.904 RESID 36 (D): CA 54.622 54.622 53.621 1.000 RESID 36 (D): CB 41.150 41.150 42.404 -1.254 RESID 36 (D): H 8.111 8.111 8.355 -0.244 RESID 37 (I): N 120.177 120.177 119.088 1.089 RESID 37 (I): HA 4.156 4.156 4.328 -0.172 RESID 37 (I): C 175.817 175.817 174.975 0.842 RESID 37 (I): CA 61.638 61.638 61.497 0.141 RESID 37 (I): CB 39.034 39.034 38.385 0.649 RESID 37 (I): H 7.820 7.820 8.017 -0.197 RESID 38 (V): N 124.844 124.844 123.918 0.926 RESID 38 (V): HA 4.160 4.160 4.407 -0.247 RESID 38 (V): C 176.102 176.102 176.285 -0.183 RESID 38 (V): CA 62.055 62.055 61.609 0.446 RESID 38 (V): CB 32.764 32.764 34.948 -2.184 RESID 38 (V): H 8.203 8.203 8.272 -0.069 RESID 39 (V): N 123.813 123.813 119.856 3.957 RESID 39 (V): HA 4.138 4.138 4.058 0.080 RESID 39 (V): C 174.919 174.919 175.539 -0.620 RESID 39 (V): CA 62.605 62.605 61.573 1.032 RESID 39 (V): CB 32.825 32.825 32.155 0.670 RESID 39 (V): H 8.163 8.163 8.365 -0.202 RESID 40 (D): N 122.074 122.074 118.996 3.078 RESID 40 (D): HA 4.468 4.468 4.670 -0.202 RESID 40 (D): C 174.408 174.408 174.736 -0.328 RESID 40 (D): CA 54.389 54.389 54.324 0.065 RESID 40 (D): CB 41.155 41.155 40.783 0.372 RESID 40 (D): H 8.154 8.154 8.397 -0.243 RESID 41 (N): N 115.983 115.983 114.650 1.333 RESID 41 (N): HA 4.762 4.762 4.548 0.214 RESID 41 (N): C 174.643 174.643 173.375 1.268 RESID 41 (N): CA 52.326 52.326 51.597 0.729 RESID 41 (N): CB 40.384 40.384 40.380 0.004 RESID 41 (N): H 7.901 7.901 7.207 0.694 RESID 42 (C): N 123.612 123.612 119.788 3.824 RESID 42 (C): HA 4.286 4.286 4.595 -0.309 RESID 42 (C): C 176.756 176.756 175.649 1.107 RESID 42 (C): CA 58.800 58.800 58.288 0.512 RESID 42 (C): CB 30.773 30.773 26.325 4.448 RESID 42 (C): H 8.503 8.503 8.691 -0.188 RESID 43 (A): N 132.181 132.181 131.763 0.418 RESID 43 (A): HA 4.165 4.165 4.256 -0.091 RESID 43 (A): C 177.706 177.706 178.246 -0.540 RESID 43 (A): CA 53.643 53.643 54.379 -0.736 RESID 43 (A): CB 19.411 19.411 18.557 0.854 RESID 43 (A): H 9.493 9.493 9.078 0.415 RESID 44 (I): N 116.079 116.079 118.899 -2.820 RESID 44 (I): HA 3.796 3.796 3.637 0.159 RESID 44 (I): C 176.208 176.208 177.088 -0.880 RESID 44 (I): CA 64.532 64.532 63.492 1.040 RESID 44 (I): CB 39.092 39.092 38.041 1.051 RESID 44 (I): H 7.956 7.956 8.262 -0.306 RESID 45 (C): N 116.456 116.456 113.678 2.778 RESID 45 (C): HA 5.024 5.024 4.743 0.281 RESID 45 (C): C 175.747 175.747 175.119 0.628 RESID 45 (C): CA 59.181 59.181 57.260 1.921 RESID 45 (C): CB 32.878 32.878 30.060 2.818 RESID 45 (C): H 7.818 7.818 7.846 -0.028 RESID 46 (R): N 117.125 117.125 121.092 -3.967 RESID 46 (R): HA 4.005 4.005 4.054 -0.049 RESID 46 (R): C 175.539 175.539 174.279 1.260 RESID 46 (R): CA 59.784 59.784 57.147 2.637 RESID 46 (R): CB 26.594 26.594 27.799 -1.204 RESID 46 (R): H 8.511 8.511 8.253 0.258 RESID 47 (N): N 121.377 121.377 115.436 5.941 RESID 47 (N): HA 5.012 5.012 5.104 -0.092 RESID 47 (N): C 175.537 175.537 173.736 1.801 RESID 47 (N): CA 49.022 49.022 52.127 -3.104 RESID 47 (N): CB 39.015 39.015 42.201 -3.186 RESID 47 (N): H 8.720 8.720 7.821 0.899 RESID 48 (H): N 122.235 122.235 119.434 2.801 RESID 48 (H): HA 4.499 4.499 4.437 0.062 RESID 48 (H): C 177.722 177.722 175.075 2.647 RESID 48 (H): CA 58.872 58.872 57.504 1.368 RESID 48 (H): CB 30.720 30.720 31.329 -0.609 RESID 48 (H): H 9.226 9.226 8.816 0.410 RESID 49 (I): N 126.643 126.643 124.199 2.444 RESID 49 (I): HA 3.400 3.400 3.725 -0.325 RESID 49 (I): CA 61.488 61.488 62.333 -0.845 RESID 49 (I): CB 38.971 38.971 38.497 0.474 RESID 49 (I): H 7.991 7.991 7.175 0.816 RESID 50 (M): HA 4.268 4.268 4.274 -0.006 RESID 50 (M): C 177.236 177.236 174.599 2.637 RESID 50 (M): CA 54.795 54.795 56.849 -2.054 RESID 50 (M): CB 31.357 31.357 31.455 -0.098 RESID 51 (D): N 121.143 121.143 118.132 3.011 RESID 51 (D): HA 5.013 5.013 5.622 -0.609 RESID 51 (D): C 176.770 176.770 176.369 0.401 RESID 51 (D): CA 50.103 50.103 52.071 -1.968 RESID 51 (D): CB 43.285 43.285 43.918 -0.633 RESID 51 (D): H 7.854 7.854 7.922 -0.068 RESID 52 (L): N 119.501 119.501 120.748 -1.247 RESID 52 (L): HA 4.346 4.346 4.293 0.053 RESID 52 (L): C 177.049 177.049 176.335 0.714 RESID 52 (L): CA 55.431 55.431 55.455 -0.024 RESID 52 (L): CB 43.355 43.355 42.811 0.544 RESID 52 (L): H 8.484 8.484 8.571 -0.087 RESID 53 (C): N 120.790 120.790 117.461 3.329 RESID 53 (C): HA 3.846 3.846 4.670 -0.824 RESID 53 (C): C 175.247 175.247 176.675 -1.428 RESID 53 (C): CA 57.831 57.831 58.140 -0.309 RESID 53 (C): CB 31.644 31.644 28.869 2.775 RESID 53 (C): H 8.151 8.151 8.052 0.099 RESID 54 (I): N 116.790 116.790 120.340 -3.550 RESID 54 (I): HA 3.935 3.935 3.718 0.217 RESID 54 (I): C 176.615 176.615 178.133 -1.518 RESID 54 (I): CA 63.906 63.906 65.207 -1.301 RESID 54 (I): CB 39.034 39.034 37.134 1.900 RESID 54 (I): H 6.626 6.626 8.727 -2.101 RESID 55 (E): N 123.451 123.451 119.944 3.507 RESID 55 (E): HA 4.154 4.154 4.161 -0.007 RESID 55 (E): C 179.075 179.075 178.909 0.166 RESID 55 (E): CA 59.781 59.781 59.070 0.711 RESID 55 (E): CB 30.464 30.464 29.395 1.069 RESID 55 (E): H 7.642 7.642 8.573 -0.931 RESID 56 (C): N 124.445 124.445 117.099 7.346 RESID 56 (C): HA 3.988 3.988 4.043 -0.055 RESID 56 (C): C 178.290 178.290 177.105 1.185 RESID 56 (C): CA 64.978 64.978 62.727 2.251 RESID 56 (C): CB 29.652 29.652 26.060 3.592 RESID 56 (C): H 8.676 8.676 8.415 0.261 RESID 57 (Q): N 117.736 117.736 119.790 -2.054 RESID 57 (Q): HA 3.892 3.892 4.032 -0.140 RESID 57 (Q): C 177.428 177.428 178.004 -0.576 RESID 57 (Q): CA 58.872 58.872 58.345 0.527 RESID 57 (Q): CB 28.828 28.828 27.224 1.604 RESID 57 (Q): H 8.419 8.419 7.908 0.511 RESID 58 (A): N 119.578 119.578 121.963 -2.385 RESID 58 (A): HA 4.277 4.277 4.135 0.142 RESID 58 (A): C 178.087 178.087 179.196 -1.109 RESID 58 (A): CA 53.522 53.522 53.901 -0.379 RESID 58 (A): CB 19.017 19.017 18.616 0.402 RESID 58 (A): H 7.335 7.335 7.679 -0.344 RESID 59 (N): N 116.209 116.209 117.390 -1.181 RESID 59 (N): HA 4.818 4.818 4.514 0.304 RESID 59 (N): C 175.372 175.372 175.255 0.117 RESID 59 (N): CA 52.658 52.658 54.327 -1.669 RESID 59 (N): CB 39.109 39.109 39.487 -0.378 RESID 59 (N): H 7.617 7.617 8.374 -0.757 RESID 60 (Q): N 120.078 120.078 114.764 5.314 RESID 60 (Q): HA 4.212 4.212 3.950 0.262 RESID 60 (Q): C 176.218 176.218 174.492 1.726 RESID 60 (Q): CA 57.310 57.310 56.370 0.940 RESID 60 (Q): CB 28.650 28.650 26.014 2.636 RESID 60 (Q): H 8.116 8.116 7.915 0.201 RESID 61 (A): N 122.298 122.298 125.871 -3.573 RESID 61 (A): HA 4.318 4.318 4.322 -0.004 RESID 61 (A): C 177.964 177.964 176.937 1.027 RESID 61 (A): CA 53.440 53.440 52.462 0.978 RESID 61 (A): CB 18.652 18.652 19.839 -1.187 RESID 61 (A): H 8.345 8.345 7.881 0.464 RESID 62 (S): N 113.232 113.232 117.611 -4.379 RESID 62 (S): HA 4.454 4.454 4.543 -0.089 RESID 62 (S): C 174.747 174.747 173.598 1.149 RESID 62 (S): CA 58.197 58.197 57.801 0.396 RESID 62 (S): CB 63.906 63.906 61.035 2.871 RESID 62 (S): H 8.011 8.011 8.573 -0.562 RESID 63 (A): N 125.573 125.573 129.501 -3.928 RESID 63 (A): HA 4.183 4.183 4.461 -0.278 RESID 63 (A): C 178.091 178.091 176.088 2.003 RESID 63 (A): CA 53.006 53.006 53.166 -0.160 RESID 63 (A): CB 18.756 18.756 19.827 -1.071 RESID 63 (A): H 8.323 8.323 8.315 0.008 RESID 64 (T): N 111.006 111.006 113.383 -2.377 RESID 64 (T): HA 4.495 4.495 4.591 -0.096 RESID 64 (T): C 175.346 175.346 173.385 1.961 RESID 64 (T): CA 61.903 61.903 62.018 -0.115 RESID 64 (T): CB 69.903 69.903 72.246 -2.343 RESID 64 (T): H 8.071 8.071 7.546 0.525 RESID 65 (S): N 118.037 118.037 118.941 -0.904 RESID 65 (S): HA 4.524 4.524 4.446 0.078 RESID 65 (S): C 175.131 175.131 175.453 -0.322 RESID 65 (S): CA 59.795 59.795 59.401 0.394 RESID 65 (S): CB 63.833 63.833 63.785 0.048 RESID 65 (S): H 8.328 8.328 8.581 -0.253 RESID 66 (E): N 121.505 121.505 120.868 0.637 RESID 66 (E): HA 4.314 4.314 4.153 0.161 RESID 66 (E): C 176.394 176.394 176.104 0.290 RESID 66 (E): CA 56.995 56.995 58.776 -1.780 RESID 66 (E): CB 30.310 30.310 30.107 0.203 RESID 66 (E): H 8.368 8.368 8.382 -0.014 RESID 67 (E): N 119.409 119.409 113.205 6.204 RESID 67 (E): HA 4.291 4.291 4.572 -0.281 RESID 67 (E): C 175.079 175.079 174.954 0.125 RESID 67 (E): CA 56.480 56.480 54.834 1.646 RESID 67 (E): CB 29.931 29.931 30.653 -0.722 RESID 67 (E): H 8.074 8.074 7.996 0.078 RESID 68 (C): N 126.937 126.937 123.845 3.092 RESID 68 (C): HA 4.288 4.288 4.550 -0.262 RESID 68 (C): C 174.423 174.423 174.250 0.173 RESID 68 (C): CA 59.809 59.809 60.313 -0.504 RESID 68 (C): CB 28.670 28.670 28.513 0.157 RESID 68 (C): H 8.340 8.340 8.343 -0.003 RESID 69 (T): N 116.442 116.442 110.733 5.709 RESID 69 (T): HA 4.891 4.891 4.578 0.313 RESID 69 (T): C 175.561 175.561 172.967 2.594 RESID 69 (T): CA 60.817 60.817 61.648 -0.831 RESID 69 (T): CB 71.654 71.654 71.500 0.154 RESID 69 (T): H 7.497 7.497 7.712 -0.215 RESID 70 (V): N 123.637 123.637 123.391 0.246 RESID 70 (V): HA 4.335 4.335 4.732 -0.397 RESID 70 (V): C 174.368 174.368 173.295 1.073 RESID 70 (V): CA 62.942 62.942 60.666 2.276 RESID 70 (V): CB 33.897 33.897 36.010 -2.113 RESID 70 (V): H 8.862 8.862 8.593 0.269 RESID 71 (A): N 128.540 128.540 127.492 1.048 RESID 71 (A): HA 5.286 5.286 5.141 0.145 RESID 71 (A): C 174.520 174.520 175.476 -0.956 RESID 71 (A): CA 50.772 50.772 50.764 0.008 RESID 71 (A): CB 23.975 23.975 22.897 1.078 RESID 71 (A): H 9.247 9.247 8.911 0.336 RESID 72 (W): N 120.167 120.167 121.938 -1.771 RESID 72 (W): HA 5.420 5.420 5.361 0.059 RESID 72 (W): C 177.182 177.182 176.941 0.241 RESID 72 (W): CA 56.763 56.763 55.204 1.559 RESID 72 (W): CB 32.630 32.630 32.008 0.622 RESID 72 (W): H 9.065 9.065 9.158 -0.093 RESID 73 (G): N 110.755 110.755 108.112 2.643 RESID 73 (G): C 177.914 177.914 174.865 3.049 RESID 73 (G): CA 44.167 44.167 43.359 0.808 RESID 73 (G): H 9.128 9.128 9.513 -0.385 RESID 74 (V): N 122.747 122.747 125.216 -2.469 RESID 74 (V): HA 3.836 3.836 3.750 0.086 RESID 74 (V): C 176.014 176.014 176.660 -0.646 RESID 74 (V): CA 64.993 64.993 65.249 -0.256 RESID 74 (V): CB 31.720 31.720 31.795 -0.075 RESID 74 (V): H 8.299 8.299 8.274 0.025 RESID 75 (C): N 116.720 116.720 116.054 0.666 RESID 75 (C): HA 4.295 4.295 4.432 -0.137 RESID 75 (C): C 174.359 174.359 175.465 -1.106 RESID 75 (C): CA 58.217 58.217 57.756 0.461 RESID 75 (C): CB 29.701 29.701 25.671 4.030 RESID 75 (C): H 7.567 7.567 8.002 -0.435 RESID 76 (N): N 114.522 114.522 118.408 -3.886 RESID 76 (N): HA 4.434 4.434 4.275 0.159 RESID 76 (N): C 173.726 173.726 173.421 0.305 RESID 76 (N): CA 55.652 55.652 54.196 1.456 RESID 76 (N): CB 36.948 36.948 36.470 0.478 RESID 76 (N): H 8.060 8.060 8.086 -0.026 RESID 77 (H): N 117.754 117.754 116.811 0.943 RESID 77 (H): HA 4.717 4.717 4.748 -0.031 RESID 77 (H): C 172.650 172.650 172.971 -0.321 RESID 77 (H): CA 57.826 57.826 54.555 3.271 RESID 77 (H): CB 32.889 32.889 34.255 -1.366 RESID 77 (H): H 7.797 7.797 7.638 0.159 RESID 78 (A): N 122.889 122.889 123.959 -1.070 RESID 78 (A): HA 4.949 4.949 5.394 -0.445 RESID 78 (A): C 174.873 174.873 174.848 0.025 RESID 78 (A): CA 49.529 49.529 51.300 -1.771 RESID 78 (A): CB 20.077 20.077 21.601 -1.524 RESID 78 (A): H 7.811 7.811 8.308 -0.497 RESID 79 (F): N 113.618 113.618 119.945 -6.327 RESID 79 (F): HA 4.699 4.699 4.727 -0.028 RESID 79 (F): C 176.138 176.138 174.804 1.334 RESID 79 (F): CA 55.349 55.349 56.557 -1.208 RESID 79 (F): CB 45.586 45.586 43.489 2.097 RESID 79 (F): H 8.377 8.377 8.767 -0.390 RESID 80 (H): N 118.823 118.823 120.222 -1.399 RESID 80 (H): HA 4.829 4.829 4.979 -0.150 RESID 80 (H): C 177.268 177.268 176.526 0.742 RESID 80 (H): CA 60.949 60.949 55.691 5.258 RESID 80 (H): CB 29.735 29.735 31.196 -1.461 RESID 80 (H): H 8.429 8.429 8.400 0.029 RESID 81 (F): N 129.040 129.040 125.831 3.209 RESID 81 (F): HA 4.339 4.339 4.224 0.115 RESID 81 (F): C 178.911 178.911 176.683 2.228 RESID 81 (F): CA 61.838 61.838 62.278 -0.439 RESID 81 (F): CB 39.056 39.056 39.276 -0.220 RESID 81 (F): H 9.881 9.881 9.224 0.657 RESID 82 (H): N 120.611 120.611 119.021 1.590 RESID 82 (H): HA 4.286 4.286 4.039 0.247 RESID 82 (H): C 177.694 177.694 177.024 0.670 RESID 82 (H): CA 58.904 58.904 59.781 -0.877 RESID 82 (H): CB 32.833 32.833 29.804 3.029 RESID 82 (H): H 10.457 10.457 8.030 2.427 RESID 83 (C): N 117.628 117.628 117.633 -0.005 RESID 83 (C): HA 4.154 4.154 3.965 0.189 RESID 83 (C): C 177.768 177.768 177.007 0.761 RESID 83 (C): CA 62.968 62.968 62.201 0.767 RESID 83 (C): CB 28.904 28.904 26.192 2.712 RESID 83 (C): H 6.933 6.933 8.274 -1.341 RESID 84 (I): N 119.139 119.139 120.369 -1.230 RESID 84 (I): HA 3.842 3.842 3.391 0.451 RESID 84 (I): C 175.705 175.705 176.993 -1.288 RESID 84 (I): CA 59.877 59.877 63.469 -3.592 RESID 84 (I): CB 38.077 38.077 37.670 0.407 RESID 84 (I): H 8.290 8.290 8.748 -0.458 RESID 85 (S): N 118.224 118.224 116.434 1.790 RESID 85 (S): HA 3.995 3.995 3.966 0.029 RESID 85 (S): C 176.097 176.097 176.678 -0.581 RESID 85 (S): CA 62.841 62.841 62.267 0.575 RESID 85 (S): CB 62.009 62.009 62.434 -0.425 RESID 85 (S): H 8.157 8.157 8.049 0.108 RESID 86 (R): N 120.496 120.496 121.198 -0.702 RESID 86 (R): HA 4.024 4.024 4.032 -0.008 RESID 86 (R): C 179.382 179.382 178.225 1.157 RESID 86 (R): CA 59.865 59.865 58.465 1.400 RESID 86 (R): CB 29.860 29.860 29.656 0.204 RESID 86 (R): H 7.174 7.174 7.593 -0.419 RESID 87 (W): N 123.951 123.951 121.770 2.181 RESID 87 (W): HA 4.159 4.159 4.201 -0.042 RESID 87 (W): C 177.572 177.572 178.128 -0.556 RESID 87 (W): CA 60.924 60.924 60.269 0.655 RESID 87 (W): CB 29.246 29.246 29.397 -0.151 RESID 87 (W): H 7.981 7.981 7.973 0.008 RESID 88 (L): N 116.707 116.707 117.552 -0.845 RESID 88 (L): HA 4.763 4.763 4.254 0.509 RESID 88 (L): C 178.008 178.008 178.982 -0.974 RESID 88 (L): CA 55.728 55.728 56.635 -0.907 RESID 88 (L): CB 42.196 42.196 41.709 0.487 RESID 88 (L): H 8.246 8.246 8.285 -0.039 RESID 89 (K): N 117.240 117.240 118.093 -0.853 RESID 89 (K): HA 4.081 4.081 4.011 0.070 RESID 89 (K): C 178.385 178.385 177.764 0.621 RESID 89 (K): CA 58.911 58.911 58.802 0.109 RESID 89 (K): CB 32.304 32.304 32.498 -0.194 RESID 89 (K): H 7.309 7.309 7.665 -0.356 RESID 90 (T): N 106.446 106.446 110.570 -4.124 RESID 90 (T): HA 4.383 4.383 4.211 0.172 RESID 90 (T): C 173.919 173.919 174.520 -0.601 RESID 90 (T): CA 62.069 62.069 62.335 -0.266 RESID 90 (T): CB 70.133 70.133 70.047 0.086 RESID 90 (T): H 7.452 7.452 7.419 0.033 RESID 91 (R): N 121.616 121.616 120.107 1.509 RESID 91 (R): HA 4.405 4.405 4.453 -0.048 RESID 91 (R): C 174.754 174.754 175.528 -0.774 RESID 91 (R): CA 54.833 54.833 53.338 1.495 RESID 91 (R): CB 33.885 33.885 31.583 2.302 RESID 91 (R): H 7.426 7.426 7.902 -0.476 RESID 92 (Q): N 118.161 118.161 120.526 -2.365 RESID 92 (Q): HA 4.708 4.708 4.311 0.397 RESID 92 (Q): C 176.437 176.437 174.852 1.585 RESID 92 (Q): CA 55.783 55.783 57.426 -1.643 RESID 92 (Q): CB 28.958 28.958 29.906 -0.948 RESID 92 (Q): H 8.526 8.526 8.639 -0.113 RESID 93 (V): N 109.557 109.557 111.814 -2.257 RESID 93 (V): HA 5.065 5.065 4.994 0.071 RESID 93 (V): C 174.806 174.806 175.567 -0.761 RESID 93 (V): CA 58.348 58.348 59.283 -0.936 RESID 93 (V): CB 35.308 35.308 34.509 0.799 RESID 93 (V): H 7.083 7.083 7.179 -0.096 RESID 94 (C): N 123.889 123.889 122.895 0.994 RESID 94 (C): HA 4.504 4.504 4.639 -0.135 RESID 94 (C): CA 56.860 56.860 60.833 -3.973 RESID 94 (C): CB 30.765 30.765 26.868 3.897 RESID 94 (C): H 9.020 9.020 9.364 -0.344 RESID 95 (P): HA 4.080 4.080 4.188 -0.108 RESID 95 (P): C 177.037 177.037 176.379 0.658 RESID 95 (P): CA 63.998 63.998 64.921 -0.923 RESID 95 (P): CB 31.662 31.662 31.089 0.573 RESID 96 (L): N 118.497 118.497 118.540 -0.043 RESID 96 (L): HA 4.316 4.316 4.293 0.023 RESID 96 (L): C 177.797 177.797 177.989 -0.192 RESID 96 (L): CA 55.812 55.812 56.655 -0.843 RESID 96 (L): CB 43.074 43.074 41.736 1.338 RESID 96 (L): H 8.798 8.798 7.637 1.161 RESID 97 (D): N 114.958 114.958 118.787 -3.829 RESID 97 (D): HA 4.952 4.952 4.626 0.326 RESID 97 (D): C 175.946 175.946 176.464 -0.518 RESID 97 (D): CA 54.712 54.712 55.476 -0.764 RESID 97 (D): CB 43.183 43.183 40.777 2.406 RESID 97 (D): H 7.396 7.396 8.430 -1.034 RESID 98 (N): N 115.407 115.407 114.787 0.620 RESID 98 (N): HA 4.424 4.424 4.572 -0.148 RESID 98 (N): C 173.934 173.934 174.133 -0.199 RESID 98 (N): CA 55.302 55.302 54.367 0.935 RESID 98 (N): CB 38.996 38.996 37.523 1.473 RESID 98 (N): H 8.332 8.332 8.062 0.270 RESID 99 (R): N 119.005 119.005 118.373 0.632 RESID 99 (R): HA 4.472 4.472 4.641 -0.169 RESID 99 (R): C 176.631 176.631 175.675 0.956 RESID 99 (R): CA 55.821 55.821 54.638 1.183 RESID 99 (R): CB 30.970 30.970 32.433 -1.463 RESID 99 (R): H 8.825 8.825 8.094 0.731 RESID 100 (E): N 122.676 122.676 121.904 0.772 RESID 100 (E): HA 4.150 4.150 4.429 -0.279 RESID 100 (E): C 176.647 176.647 176.079 0.568 RESID 100 (E): CA 58.348 58.348 57.513 0.835 RESID 100 (E): CB 29.734 29.734 29.952 -0.218 RESID 100 (E): H 8.869 8.869 8.767 0.102 RESID 101 (W): N 126.288 126.288 128.661 -2.373 RESID 101 (W): HA 4.603 4.603 4.638 -0.035 RESID 101 (W): C 175.786 175.786 175.312 0.474 RESID 101 (W): CA 57.935 57.935 57.826 0.109 RESID 101 (W): CB 29.758 29.758 30.414 -0.656 RESID 101 (W): H 8.437 8.437 8.141 0.296 RESID 102 (E): N 127.912 127.912 123.891 4.021 RESID 102 (E): HA 4.272 4.272 4.301 -0.029 RESID 102 (E): C 174.791 174.791 174.601 0.190 RESID 102 (E): CA 54.724 54.724 54.189 0.535 RESID 102 (E): CB 33.255 33.255 33.294 -0.039 RESID 102 (E): H 7.319 7.319 7.383 -0.064 RESID 103 (F): N 122.445 122.445 123.009 -0.564 RESID 103 (F): HA 4.368 4.368 4.805 -0.437 RESID 103 (F): C 176.419 176.419 176.109 0.310 RESID 103 (F): CA 60.070 60.070 58.827 1.243 RESID 103 (F): CB 39.874 39.874 39.498 0.376 RESID 103 (F): H 8.827 8.827 8.766 0.061 RESID 104 (Q): N 122.896 122.896 127.849 -4.953 RESID 104 (Q): HA 4.286 4.286 4.330 -0.044 RESID 104 (Q): C 175.487 175.487 175.456 0.031 RESID 104 (Q): CA 56.270 56.270 57.796 -1.526 RESID 104 (Q): CB 30.546 30.546 30.310 0.236 RESID 104 (Q): H 9.119 9.119 8.951 0.168 RESID 105 (K): N 121.917 121.917 116.626 5.291 RESID 105 (K): HA 4.436 4.436 4.531 -0.095 RESID 105 (K): C 175.219 175.219 174.746 0.473 RESID 105 (K): CA 56.282 56.282 55.973 0.309 RESID 105 (K): CB 33.804 33.804 35.214 -1.410 RESID 105 (K): H 8.308 8.308 7.853 0.455 RESID 106 (Y): N 121.451 121.451 121.903 -0.452 RESID 106 (Y): HA 4.814 4.814 4.855 -0.041 RESID 106 (Y): C 176.017 176.017 176.389 -0.372 RESID 106 (Y): CA 57.828 57.828 57.748 0.080 RESID 106 (Y): CB 39.606 39.606 39.834 -0.229 RESID 106 (Y): H 8.431 8.431 8.363 0.068 RESID 107 (G): N 110.965 110.965 111.194 -0.229 RESID 107 (G): C 172.723 172.723 174.286 -1.563 RESID 107 (G): CA 45.282 45.282 45.066 0.216 RESID 107 (G): H 8.395 8.395 7.509 0.886 N HA C CA CB H RESID 36 (D): -0.488 -0.110 -0.904 1.000 -1.254 -0.244 RESID 37 (I): 1.089 -0.172 0.842 0.141 0.649 -0.197 RESID 38 (V): 0.926 -0.247 -0.183 0.446 -2.184 -0.069 RESID 39 (V): 3.957 0.080 -0.620 1.032 0.670 -0.202 RESID 40 (D): 3.078 -0.202 -0.328 0.065 0.372 -0.243 RESID 41 (N): 1.333 0.214 1.268 0.729 0.004 0.694 RESID 42 (C): 3.824 -0.309 1.107 0.512 4.448 -0.188 RESID 43 (A): 0.418 -0.091 -0.540 -0.736 0.854 0.415 RESID 44 (I): -2.820 0.159 -0.880 1.040 1.051 -0.306 RESID 45 (C): 2.778 0.281 0.628 1.921 2.818 -0.028 RESID 46 (R): -3.967 -0.049 1.260 2.637 -1.204 0.258 RESID 47 (N): 5.941 -0.092 1.801 -3.104 -3.186 0.899 RESID 48 (H): 2.801 0.062 2.647 1.368 -0.609 0.410 RESID 49 (I): 2.444 -0.325 ----- -0.845 0.474 0.816 RESID 50 (M): ----- -0.006 2.637 -2.054 -0.098 ----- RESID 51 (D): 3.011 -0.609 0.401 -1.968 -0.633 -0.068 RESID 52 (L): -1.247 0.053 0.714 -0.024 0.544 -0.087 RESID 53 (C): 3.329 -0.824 -1.428 -0.309 2.775 0.099 RESID 54 (I): -3.550 0.217 -1.518 -1.301 1.900 -2.101 RESID 55 (E): 3.507 -0.007 0.166 0.711 1.069 -0.931 RESID 56 (C): 7.346 -0.055 1.185 2.251 3.592 0.261 RESID 57 (Q): -2.054 -0.140 -0.576 0.527 1.604 0.511 RESID 58 (A): -2.385 0.142 -1.109 -0.379 0.402 -0.344 RESID 59 (N): -1.181 0.304 0.117 -1.669 -0.378 -0.757 RESID 60 (Q): 5.314 0.262 1.726 0.940 2.636 0.201 RESID 61 (A): -3.573 -0.004 1.027 0.978 -1.187 0.464 RESID 62 (S): -4.379 -0.089 1.149 0.396 2.871 -0.562 RESID 63 (A): -3.928 -0.278 2.003 -0.160 -1.071 0.008 RESID 64 (T): -2.377 -0.096 1.961 -0.115 -2.343 0.525 RESID 65 (S): -0.904 0.078 -0.322 0.394 0.048 -0.253 RESID 66 (E): 0.637 0.161 0.290 -1.780 0.203 -0.014 RESID 67 (E): 6.204 -0.281 0.125 1.646 -0.722 0.078 RESID 68 (C): 3.092 -0.262 0.173 -0.504 0.157 -0.003 RESID 69 (T): 5.709 0.313 2.594 -0.831 0.154 -0.215 RESID 70 (V): 0.246 -0.397 1.073 2.276 -2.113 0.269 RESID 71 (A): 1.048 0.145 -0.956 0.008 1.078 0.336 RESID 72 (W): -1.771 0.059 0.241 1.559 0.622 -0.093 RESID 73 (G): 2.643 ----- 3.049 0.808 ----- -0.385 RESID 74 (V): -2.469 0.086 -0.646 -0.256 -0.075 0.025 RESID 75 (C): 0.666 -0.137 -1.106 0.461 4.030 -0.435 RESID 76 (N): -3.886 0.159 0.305 1.456 0.478 -0.026 RESID 77 (H): 0.943 -0.031 -0.321 3.271 -1.366 0.159 RESID 78 (A): -1.070 -0.445 0.025 -1.771 -1.524 -0.497 RESID 79 (F): -6.327 -0.028 1.334 -1.208 2.097 -0.390 RESID 80 (H): -1.399 -0.150 0.742 5.258 -1.461 0.029 RESID 81 (F): 3.209 0.115 2.228 -0.439 -0.220 0.657 RESID 82 (H): 1.590 0.247 0.670 -0.877 3.029 2.427 RESID 83 (C): -0.005 0.189 0.761 0.767 2.712 -1.341 RESID 84 (I): -1.230 0.451 -1.288 -3.592 0.407 -0.458 RESID 85 (S): 1.790 0.029 -0.581 0.575 -0.425 0.108 RESID 86 (R): -0.702 -0.008 1.157 1.400 0.204 -0.419 RESID 87 (W): 2.181 -0.042 -0.556 0.655 -0.151 0.008 RESID 88 (L): -0.845 0.509 -0.974 -0.907 0.487 -0.039 RESID 89 (K): -0.853 0.070 0.621 0.109 -0.194 -0.356 RESID 90 (T): -4.124 0.172 -0.601 -0.266 0.086 0.033 RESID 91 (R): 1.509 -0.048 -0.774 1.495 2.302 -0.476 RESID 92 (Q): -2.365 0.397 1.585 -1.643 -0.948 -0.113 RESID 93 (V): -2.257 0.071 -0.761 -0.936 0.799 -0.096 RESID 94 (C): 0.994 -0.135 ----- -3.973 3.897 -0.344 RESID 95 (P): ----- -0.108 0.658 -0.923 0.573 ----- RESID 96 (L): -0.043 0.023 -0.192 -0.843 1.338 1.161 RESID 97 (D): -3.829 0.326 -0.518 -0.764 2.406 -1.034 RESID 98 (N): 0.620 -0.148 -0.199 0.935 1.473 0.270 RESID 99 (R): 0.632 -0.169 0.956 1.183 -1.463 0.731 RESID 100 (E): 0.772 -0.279 0.568 0.835 -0.218 0.102 RESID 101 (W): -2.373 -0.035 0.474 0.109 -0.656 0.296 RESID 102 (E): 4.021 -0.029 0.190 0.535 -0.039 -0.064 RESID 103 (F): -0.564 -0.437 0.310 1.243 0.376 0.061 RESID 104 (Q): -4.953 -0.044 0.031 -1.526 0.236 0.168 RESID 105 (K): 5.291 -0.095 0.473 0.309 -1.410 0.455 RESID 106 (Y): -0.452 -0.041 -0.372 0.080 -0.229 0.068 RESID 107 (G): -0.229 ----- -1.563 0.216 ----- 0.886 DATA CS_STAT_INFO N RMS: 2.964 ppm Count: 71 Average Difference: -0.271 +/- 2.972 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 75 Average Difference: 0.023 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.121 ppm Count: 71 Average Difference: -0.327 +/- 1.079 ppm DATA CS_STAT_INFO CA RMS: 1.471 ppm Count: 73 Average Difference: -0.119 +/- 1.476 ppm DATA CS_STAT_INFO CB RMS: 1.636 ppm Count: 71 Average Difference: -0.419 +/- 1.593 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 71 Average Difference: -0.000 +/- 0.590 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 35 (W): N 118.681 118.681 123.340 -4.659 RESID 35 (W): HA 4.643 4.643 4.895 -0.252 RESID 35 (W): C 175.833 175.833 174.755 1.078 RESID 35 (W): CA 56.900 56.900 55.770 1.130 RESID 35 (W): CB 29.375 29.375 32.237 -2.862 RESID 35 (W): H 7.831 7.831 8.536 -0.705 RESID 36 (D): N 121.178 121.178 119.390 1.788 RESID 36 (D): HA 4.574 4.574 4.897 -0.323 RESID 36 (D): C 175.821 175.821 174.974 0.847 RESID 36 (D): CA 54.622 54.622 53.608 1.014 RESID 36 (D): CB 41.150 41.150 41.278 -0.128 RESID 36 (D): H 8.111 8.111 8.507 -0.396 RESID 37 (I): N 120.177 120.177 119.995 0.182 RESID 37 (I): HA 4.156 4.156 4.533 -0.377 RESID 37 (I): C 175.817 175.817 174.702 1.115 RESID 37 (I): CA 61.638 61.638 59.407 2.231 RESID 37 (I): CB 39.034 39.034 40.784 -1.750 RESID 37 (I): H 7.820 7.820 7.869 -0.049 RESID 38 (V): N 124.844 124.844 120.808 4.036 RESID 38 (V): HA 4.160 4.160 4.115 0.045 RESID 38 (V): C 176.102 176.102 176.283 -0.181 RESID 38 (V): CA 62.055 62.055 62.663 -0.608 RESID 38 (V): CB 32.764 32.764 32.365 0.399 RESID 38 (V): H 8.203 8.203 8.199 0.004 RESID 39 (V): N 123.813 123.813 123.625 0.188 RESID 39 (V): HA 4.138 4.138 3.896 0.242 RESID 39 (V): C 174.919 174.919 175.297 -0.378 RESID 39 (V): CA 62.605 62.605 62.869 -0.264 RESID 39 (V): CB 32.825 32.825 31.102 1.723 RESID 39 (V): H 8.163 8.163 8.644 -0.481 RESID 40 (D): N 122.074 122.074 116.695 5.379 RESID 40 (D): HA 4.468 4.468 4.577 -0.110 RESID 40 (D): C 174.408 174.408 174.850 -0.442 RESID 40 (D): CA 54.389 54.389 53.030 1.359 RESID 40 (D): CB 41.155 41.155 40.299 0.856 RESID 40 (D): H 8.154 8.154 8.095 0.059 RESID 41 (N): N 115.983 115.983 117.212 -1.229 RESID 41 (N): HA 4.762 4.762 4.781 -0.019 RESID 41 (N): C 174.643 174.643 173.429 1.214 RESID 41 (N): CA 52.326 52.326 52.607 -0.281 RESID 41 (N): CB 40.384 40.384 41.753 -1.369 RESID 41 (N): H 7.901 7.901 7.428 0.473 RESID 42 (C): N 123.612 123.612 123.142 0.470 RESID 42 (C): HA 4.286 4.286 4.492 -0.206 RESID 42 (C): C 176.756 176.756 175.624 1.132 RESID 42 (C): CA 58.800 58.800 59.217 -0.417 RESID 42 (C): CB 30.773 30.773 26.609 4.164 RESID 42 (C): H 8.503 8.503 8.212 0.291 RESID 43 (A): N 132.181 132.181 131.809 0.372 RESID 43 (A): HA 4.165 4.165 4.213 -0.048 RESID 43 (A): C 177.706 177.706 178.026 -0.320 RESID 43 (A): CA 53.643 53.643 53.728 -0.085 RESID 43 (A): CB 19.411 19.411 18.597 0.814 RESID 43 (A): H 9.493 9.493 8.990 0.503 RESID 44 (I): N 116.079 116.079 116.454 -0.375 RESID 44 (I): HA 3.796 3.796 3.660 0.136 RESID 44 (I): C 176.208 176.208 176.704 -0.496 RESID 44 (I): CA 64.532 64.532 63.856 0.676 RESID 44 (I): CB 39.092 39.092 38.263 0.829 RESID 44 (I): H 7.956 7.956 7.963 -0.007 RESID 45 (C): N 116.456 116.456 112.785 3.671 RESID 45 (C): HA 5.024 5.024 4.557 0.467 RESID 45 (C): C 175.747 175.747 175.164 0.583 RESID 45 (C): CA 59.181 59.181 57.546 1.635 RESID 45 (C): CB 32.878 32.878 29.476 3.402 RESID 45 (C): H 7.818 7.818 7.694 0.124 RESID 46 (R): N 117.125 117.125 118.395 -1.270 RESID 46 (R): HA 4.005 4.005 4.007 -0.002 RESID 46 (R): C 175.539 175.539 175.086 0.453 RESID 46 (R): CA 59.784 59.784 57.099 2.685 RESID 46 (R): CB 26.594 26.594 27.090 -0.496 RESID 46 (R): H 8.511 8.511 8.177 0.334 RESID 47 (N): N 121.377 121.377 116.895 4.482 RESID 47 (N): HA 5.012 5.012 4.978 0.034 RESID 47 (N): C 175.537 175.537 173.932 1.605 RESID 47 (N): CA 49.022 49.022 51.339 -2.317 RESID 47 (N): CB 39.015 39.015 40.847 -1.832 RESID 47 (N): H 8.720 8.720 7.529 1.191 RESID 48 (H): N 122.235 122.235 117.053 5.182 RESID 48 (H): HA 4.499 4.499 4.485 0.014 RESID 48 (H): C 177.722 177.722 176.275 1.447 RESID 48 (H): CA 58.872 58.872 57.508 1.364 RESID 48 (H): CB 30.720 30.720 31.646 -0.926 RESID 48 (H): H 9.226 9.226 8.528 0.698 RESID 49 (I): N 126.643 126.643 121.452 5.191 RESID 49 (I): HA 3.400 3.400 3.716 -0.316 RESID 49 (I): CA 61.488 61.488 62.608 -1.120 RESID 49 (I): CB 38.971 38.971 39.056 -0.085 RESID 49 (I): H 7.991 7.991 8.072 -0.081 RESID 50 (M): HA 4.268 4.268 4.740 -0.472 RESID 50 (M): C 177.236 177.236 174.355 2.881 RESID 50 (M): CA 54.795 54.795 54.643 0.152 RESID 50 (M): CB 31.357 31.357 32.069 -0.712 RESID 51 (D): N 121.143 121.143 123.485 -2.342 RESID 51 (D): HA 5.013 5.013 5.283 -0.270 RESID 51 (D): C 176.770 176.770 174.745 2.025 RESID 51 (D): CA 50.103 50.103 53.003 -2.900 RESID 51 (D): CB 43.285 43.285 44.035 -0.750 RESID 51 (D): H 7.854 7.854 8.151 -0.297 RESID 52 (L): N 119.501 119.501 121.334 -1.833 RESID 52 (L): HA 4.346 4.346 4.397 -0.051 RESID 52 (L): C 177.049 177.049 176.273 0.776 RESID 52 (L): CA 55.431 55.431 55.487 -0.056 RESID 52 (L): CB 43.355 43.355 43.024 0.331 RESID 52 (L): H 8.484 8.484 8.592 -0.108 RESID 53 (C): N 120.790 120.790 118.350 2.440 RESID 53 (C): HA 3.846 3.846 4.533 -0.687 RESID 53 (C): C 175.247 175.247 176.593 -1.346 RESID 53 (C): CA 57.831 57.831 58.426 -0.595 RESID 53 (C): CB 31.644 31.644 28.047 3.598 RESID 53 (C): H 8.151 8.151 8.300 -0.149 RESID 54 (I): N 116.790 116.790 120.738 -3.948 RESID 54 (I): HA 3.935 3.935 3.689 0.246 RESID 54 (I): C 176.615 176.615 177.763 -1.148 RESID 54 (I): CA 63.906 63.906 65.785 -1.879 RESID 54 (I): CB 39.034 39.034 37.347 1.687 RESID 54 (I): H 6.626 6.626 8.775 -2.149 RESID 55 (E): N 123.451 123.451 119.751 3.700 RESID 55 (E): HA 4.154 4.154 4.175 -0.021 RESID 55 (E): C 179.075 179.075 178.754 0.321 RESID 55 (E): CA 59.781 59.781 58.879 0.902 RESID 55 (E): CB 30.464 30.464 28.585 1.879 RESID 55 (E): H 7.642 7.642 8.681 -1.039 RESID 56 (C): N 124.445 124.445 117.891 6.554 RESID 56 (C): HA 3.988 3.988 4.157 -0.169 RESID 56 (C): C 178.290 178.290 177.042 1.248 RESID 56 (C): CA 64.978 64.978 62.898 2.080 RESID 56 (C): CB 29.652 29.652 26.231 3.421 RESID 56 (C): H 8.676 8.676 8.197 0.479 RESID 57 (Q): N 117.736 117.736 120.049 -2.313 RESID 57 (Q): HA 3.892 3.892 3.992 -0.100 RESID 57 (Q): C 177.428 177.428 177.350 0.078 RESID 57 (Q): CA 58.872 58.872 58.607 0.265 RESID 57 (Q): CB 28.828 28.828 28.038 0.790 RESID 57 (Q): H 8.419 8.419 8.497 -0.078 RESID 58 (A): N 119.578 119.578 122.042 -2.464 RESID 58 (A): HA 4.277 4.277 4.097 0.180 RESID 58 (A): C 178.087 178.087 178.951 -0.864 RESID 58 (A): CA 53.522 53.522 54.098 -0.576 RESID 58 (A): CB 19.017 19.017 19.138 -0.121 RESID 58 (A): H 7.335 7.335 7.483 -0.148 RESID 59 (N): N 116.209 116.209 115.184 1.025 RESID 59 (N): HA 4.818 4.818 4.509 0.309 RESID 59 (N): C 175.372 175.372 175.570 -0.198 RESID 59 (N): CA 52.658 52.658 54.980 -2.322 RESID 59 (N): CB 39.109 39.109 39.509 -0.400 RESID 59 (N): H 7.617 7.617 8.324 -0.707 RESID 60 (Q): N 120.078 120.078 115.338 4.740 RESID 60 (Q): HA 4.212 4.212 3.982 0.230 RESID 60 (Q): C 176.218 176.218 174.447 1.771 RESID 60 (Q): CA 57.310 57.310 56.105 1.205 RESID 60 (Q): CB 28.650 28.650 26.504 2.146 RESID 60 (Q): H 8.116 8.116 8.174 -0.058 RESID 61 (A): N 122.298 122.298 125.828 -3.530 RESID 61 (A): HA 4.318 4.318 4.437 -0.119 RESID 61 (A): C 177.964 177.964 177.635 0.329 RESID 61 (A): CA 53.440 53.440 51.438 2.002 RESID 61 (A): CB 18.652 18.652 20.333 -1.681 RESID 61 (A): H 8.345 8.345 8.363 -0.018 RESID 62 (S): N 113.232 113.232 116.271 -3.039 RESID 62 (S): HA 4.454 4.454 4.401 0.053 RESID 62 (S): C 174.747 174.747 173.738 1.009 RESID 62 (S): CA 58.197 58.197 58.456 -0.259 RESID 62 (S): CB 63.906 63.906 61.416 2.490 RESID 62 (S): H 8.011 8.011 8.522 -0.511 RESID 63 (A): N 125.573 125.573 127.953 -2.380 RESID 63 (A): HA 4.183 4.183 4.616 -0.433 RESID 63 (A): C 178.091 178.091 175.991 2.100 RESID 63 (A): CA 53.006 53.006 51.990 1.016 RESID 63 (A): CB 18.756 18.756 21.260 -2.504 RESID 63 (A): H 8.323 8.323 7.787 0.536 RESID 64 (T): N 111.006 111.006 115.628 -4.622 RESID 64 (T): HA 4.495 4.495 4.349 0.146 RESID 64 (T): C 175.346 175.346 175.337 0.009 RESID 64 (T): CA 61.903 61.903 63.128 -1.225 RESID 64 (T): CB 69.903 69.903 69.219 0.684 RESID 64 (T): H 8.071 8.071 8.602 -0.531 RESID 65 (S): N 118.037 118.037 120.456 -2.419 RESID 65 (S): HA 4.524 4.524 4.506 0.018 RESID 65 (S): C 175.131 175.131 175.673 -0.542 RESID 65 (S): CA 59.795 59.795 60.115 -0.320 RESID 65 (S): CB 63.833 63.833 63.572 0.261 RESID 65 (S): H 8.328 8.328 8.559 -0.231 RESID 66 (E): N 121.505 121.505 119.953 1.552 RESID 66 (E): HA 4.314 4.314 4.157 0.157 RESID 66 (E): C 176.394 176.394 176.181 0.213 RESID 66 (E): CA 56.995 56.995 58.588 -1.593 RESID 66 (E): CB 30.310 30.310 29.975 0.335 RESID 66 (E): H 8.368 8.368 8.523 -0.155 RESID 67 (E): N 119.409 119.409 113.037 6.372 RESID 67 (E): HA 4.291 4.291 4.588 -0.297 RESID 67 (E): C 175.079 175.079 175.258 -0.179 RESID 67 (E): CA 56.480 56.480 54.710 1.770 RESID 67 (E): CB 29.931 29.931 31.090 -1.159 RESID 67 (E): H 8.074 8.074 7.887 0.187 RESID 68 (C): N 126.937 126.937 123.982 2.955 RESID 68 (C): HA 4.288 4.288 4.467 -0.179 RESID 68 (C): C 174.423 174.423 173.999 0.424 RESID 68 (C): CA 59.809 59.809 60.675 -0.866 RESID 68 (C): CB 28.670 28.670 28.151 0.519 RESID 68 (C): H 8.340 8.340 8.392 -0.052 RESID 69 (T): N 116.442 116.442 110.346 6.096 RESID 69 (T): HA 4.891 4.891 4.525 0.366 RESID 69 (T): C 175.561 175.561 172.933 2.628 RESID 69 (T): CA 60.817 60.817 61.004 -0.187 RESID 69 (T): CB 71.654 71.654 71.777 -0.123 RESID 69 (T): H 7.497 7.497 7.540 -0.043 RESID 70 (V): N 123.637 123.637 124.255 -0.618 RESID 70 (V): HA 4.335 4.335 4.791 -0.456 RESID 70 (V): C 174.368 174.368 172.901 1.467 RESID 70 (V): CA 62.942 62.942 60.451 2.491 RESID 70 (V): CB 33.897 33.897 35.975 -2.078 RESID 70 (V): H 8.862 8.862 8.839 0.023 RESID 71 (A): N 128.540 128.540 127.896 0.644 RESID 71 (A): HA 5.286 5.286 5.076 0.210 RESID 71 (A): C 174.520 174.520 175.453 -0.933 RESID 71 (A): CA 50.772 50.772 50.620 0.152 RESID 71 (A): CB 23.975 23.975 22.890 1.085 RESID 71 (A): H 9.247 9.247 9.060 0.187 RESID 72 (W): N 120.167 120.167 122.197 -2.030 RESID 72 (W): HA 5.420 5.420 5.305 0.115 RESID 72 (W): C 177.182 177.182 176.816 0.366 RESID 72 (W): CA 56.763 56.763 55.356 1.407 RESID 72 (W): CB 32.630 32.630 31.988 0.642 RESID 72 (W): H 9.065 9.065 9.218 -0.153 RESID 73 (G): N 110.755 110.755 108.791 1.964 RESID 73 (G): C 177.914 177.914 174.972 2.942 RESID 73 (G): CA 44.167 44.167 43.296 0.871 RESID 73 (G): H 9.128 9.128 9.660 -0.532 RESID 74 (V): N 122.747 122.747 124.058 -1.311 RESID 74 (V): HA 3.836 3.836 3.994 -0.158 RESID 74 (V): C 176.014 176.014 177.152 -1.138 RESID 74 (V): CA 64.993 64.993 64.505 0.488 RESID 74 (V): CB 31.720 31.720 31.271 0.449 RESID 74 (V): H 8.299 8.299 8.108 0.191 RESID 75 (C): N 116.720 116.720 114.338 2.382 RESID 75 (C): HA 4.295 4.295 4.357 -0.062 RESID 75 (C): C 174.359 174.359 174.741 -0.382 RESID 75 (C): CA 58.217 58.217 57.621 0.596 RESID 75 (C): CB 29.701 29.701 25.117 4.584 RESID 75 (C): H 7.567 7.567 8.128 -0.561 RESID 76 (N): N 114.522 114.522 118.657 -4.135 RESID 76 (N): HA 4.434 4.434 4.276 0.158 RESID 76 (N): C 173.726 173.726 173.439 0.287 RESID 76 (N): CA 55.652 55.652 53.956 1.696 RESID 76 (N): CB 36.948 36.948 36.653 0.295 RESID 76 (N): H 8.060 8.060 8.040 0.020 RESID 77 (H): N 117.754 117.754 116.904 0.850 RESID 77 (H): HA 4.717 4.717 4.758 -0.041 RESID 77 (H): C 172.650 172.650 173.265 -0.615 RESID 77 (H): CA 57.826 57.826 54.218 3.608 RESID 77 (H): CB 32.889 32.889 33.987 -1.098 RESID 77 (H): H 7.797 7.797 7.613 0.184 RESID 78 (A): N 122.889 122.889 122.560 0.329 RESID 78 (A): HA 4.949 4.949 5.451 -0.502 RESID 78 (A): C 174.873 174.873 174.954 -0.081 RESID 78 (A): CA 49.529 49.529 51.473 -1.944 RESID 78 (A): CB 20.077 20.077 22.044 -1.967 RESID 78 (A): H 7.811 7.811 8.275 -0.464 RESID 79 (F): N 113.618 113.618 119.659 -6.041 RESID 79 (F): HA 4.699 4.699 4.735 -0.036 RESID 79 (F): C 176.138 176.138 174.508 1.630 RESID 79 (F): CA 55.349 55.349 57.031 -1.682 RESID 79 (F): CB 45.586 45.586 43.301 2.285 RESID 79 (F): H 8.377 8.377 8.960 -0.583 RESID 80 (H): N 118.823 118.823 120.485 -1.662 RESID 80 (H): HA 4.829 4.829 4.801 0.028 RESID 80 (H): C 177.268 177.268 176.456 0.812 RESID 80 (H): CA 60.949 60.949 56.441 4.508 RESID 80 (H): CB 29.735 29.735 30.693 -0.958 RESID 80 (H): H 8.429 8.429 8.436 -0.007 RESID 81 (F): N 129.040 129.040 126.634 2.406 RESID 81 (F): HA 4.339 4.339 4.209 0.130 RESID 81 (F): C 178.911 178.911 176.767 2.144 RESID 81 (F): CA 61.838 61.838 61.929 -0.091 RESID 81 (F): CB 39.056 39.056 39.417 -0.361 RESID 81 (F): H 9.881 9.881 8.813 1.068 RESID 82 (H): N 120.611 120.611 118.830 1.781 RESID 82 (H): HA 4.286 4.286 4.052 0.234 RESID 82 (H): C 177.694 177.694 177.266 0.428 RESID 82 (H): CA 58.904 58.904 59.808 -0.904 RESID 82 (H): CB 32.833 32.833 29.834 2.999 RESID 82 (H): H 10.457 10.457 8.178 2.279 RESID 83 (C): N 117.628 117.628 117.546 0.082 RESID 83 (C): HA 4.154 4.154 4.088 0.066 RESID 83 (C): C 177.768 177.768 177.029 0.739 RESID 83 (C): CA 62.968 62.968 62.140 0.828 RESID 83 (C): CB 28.904 28.904 26.280 2.624 RESID 83 (C): H 6.933 6.933 8.291 -1.358 RESID 84 (I): N 119.139 119.139 120.604 -1.465 RESID 84 (I): HA 3.842 3.842 3.442 0.400 RESID 84 (I): C 175.705 175.705 177.128 -1.423 RESID 84 (I): CA 59.877 59.877 63.181 -3.304 RESID 84 (I): CB 38.077 38.077 37.560 0.516 RESID 84 (I): H 8.290 8.290 8.812 -0.522 RESID 85 (S): N 118.224 118.224 115.885 2.339 RESID 85 (S): HA 3.995 3.995 3.972 0.023 RESID 85 (S): C 176.097 176.097 176.729 -0.632 RESID 85 (S): CA 62.841 62.841 61.954 0.887 RESID 85 (S): CB 62.009 62.009 62.590 -0.581 RESID 85 (S): H 8.157 8.157 8.100 0.057 RESID 86 (R): N 120.496 120.496 120.609 -0.113 RESID 86 (R): HA 4.024 4.024 3.999 0.025 RESID 86 (R): C 179.382 179.382 178.341 1.041 RESID 86 (R): CA 59.865 59.865 58.657 1.208 RESID 86 (R): CB 29.860 29.860 29.526 0.334 RESID 86 (R): H 7.174 7.174 7.631 -0.457 RESID 87 (W): N 123.951 123.951 121.524 2.427 RESID 87 (W): HA 4.159 4.159 4.215 -0.056 RESID 87 (W): C 177.572 177.572 177.916 -0.344 RESID 87 (W): CA 60.924 60.924 60.405 0.519 RESID 87 (W): CB 29.246 29.246 29.424 -0.178 RESID 87 (W): H 7.981 7.981 8.273 -0.292 RESID 88 (L): N 116.707 116.707 117.886 -1.179 RESID 88 (L): HA 4.763 4.763 4.162 0.601 RESID 88 (L): C 178.008 178.008 179.052 -1.044 RESID 88 (L): CA 55.728 55.728 57.023 -1.295 RESID 88 (L): CB 42.196 42.196 41.797 0.399 RESID 88 (L): H 8.246 8.246 8.265 -0.019 RESID 89 (K): N 117.240 117.240 117.417 -0.177 RESID 89 (K): HA 4.081 4.081 4.014 0.067 RESID 89 (K): C 178.385 178.385 177.987 0.398 RESID 89 (K): CA 58.911 58.911 58.777 0.134 RESID 89 (K): CB 32.304 32.304 32.350 -0.046 RESID 89 (K): H 7.309 7.309 7.564 -0.255 RESID 90 (T): N 106.446 106.446 110.999 -4.553 RESID 90 (T): HA 4.383 4.383 4.173 0.210 RESID 90 (T): C 173.919 173.919 174.244 -0.325 RESID 90 (T): CA 62.069 62.069 62.347 -0.278 RESID 90 (T): CB 70.133 70.133 69.585 0.548 RESID 90 (T): H 7.452 7.452 7.382 0.070 RESID 91 (R): N 121.616 121.616 119.627 1.989 RESID 91 (R): HA 4.405 4.405 4.434 -0.029 RESID 91 (R): C 174.754 174.754 175.206 -0.452 RESID 91 (R): CA 54.833 54.833 53.457 1.376 RESID 91 (R): CB 33.885 33.885 31.874 2.011 RESID 91 (R): H 7.426 7.426 7.854 -0.428 RESID 92 (Q): N 118.161 118.161 120.333 -2.172 RESID 92 (Q): HA 4.708 4.708 4.290 0.418 RESID 92 (Q): C 176.437 176.437 175.108 1.329 RESID 92 (Q): CA 55.783 55.783 57.364 -1.581 RESID 92 (Q): CB 28.958 28.958 29.960 -1.002 RESID 92 (Q): H 8.526 8.526 8.604 -0.078 RESID 93 (V): N 109.557 109.557 110.573 -1.016 RESID 93 (V): HA 5.065 5.065 4.911 0.154 RESID 93 (V): C 174.806 174.806 175.400 -0.594 RESID 93 (V): CA 58.348 58.348 58.287 0.061 RESID 93 (V): CB 35.308 35.308 34.959 0.349 RESID 93 (V): H 7.083 7.083 7.170 -0.087 RESID 94 (C): N 123.889 123.889 122.671 1.218 RESID 94 (C): HA 4.504 4.504 4.615 -0.111 RESID 94 (C): CA 56.860 56.860 60.606 -3.746 RESID 94 (C): CB 30.765 30.765 26.543 4.222 RESID 94 (C): H 9.020 9.020 9.322 -0.302 RESID 95 (P): HA 4.080 4.080 4.247 -0.167 RESID 95 (P): C 177.037 177.037 176.584 0.453 RESID 95 (P): CA 63.998 63.998 64.994 -0.996 RESID 95 (P): CB 31.662 31.662 31.266 0.396 RESID 96 (L): N 118.497 118.497 115.904 2.593 RESID 96 (L): HA 4.316 4.316 4.740 -0.424 RESID 96 (L): C 177.797 177.797 178.359 -0.562 RESID 96 (L): CA 55.812 55.812 56.290 -0.478 RESID 96 (L): CB 43.074 43.074 42.001 1.073 RESID 96 (L): H 8.798 8.798 7.613 1.185 RESID 97 (D): N 114.958 114.958 118.478 -3.520 RESID 97 (D): HA 4.952 4.952 4.659 0.293 RESID 97 (D): C 175.946 175.946 176.453 -0.507 RESID 97 (D): CA 54.712 54.712 55.441 -0.729 RESID 97 (D): CB 43.183 43.183 40.928 2.256 RESID 97 (D): H 7.396 7.396 8.213 -0.817 RESID 98 (N): N 115.407 115.407 114.950 0.457 RESID 98 (N): HA 4.424 4.424 4.554 -0.130 RESID 98 (N): C 173.934 173.934 174.018 -0.084 RESID 98 (N): CA 55.302 55.302 54.503 0.799 RESID 98 (N): CB 38.996 38.996 37.644 1.352 RESID 98 (N): H 8.332 8.332 8.161 0.171 RESID 99 (R): N 119.005 119.005 118.258 0.747 RESID 99 (R): HA 4.472 4.472 4.603 -0.131 RESID 99 (R): C 176.631 176.631 175.358 1.273 RESID 99 (R): CA 55.821 55.821 54.434 1.387 RESID 99 (R): CB 30.970 30.970 32.542 -1.572 RESID 99 (R): H 8.825 8.825 7.936 0.889 RESID 100 (E): N 122.676 122.676 122.726 -0.050 RESID 100 (E): HA 4.150 4.150 4.512 -0.362 RESID 100 (E): C 176.647 176.647 176.261 0.386 RESID 100 (E): CA 58.348 58.348 57.866 0.482 RESID 100 (E): CB 29.734 29.734 29.662 0.072 RESID 100 (E): H 8.869 8.869 8.802 0.067 RESID 101 (W): N 126.288 126.288 128.760 -2.472 RESID 101 (W): HA 4.603 4.603 4.664 -0.061 RESID 101 (W): C 175.786 175.786 175.578 0.208 RESID 101 (W): CA 57.935 57.935 57.706 0.229 RESID 101 (W): CB 29.758 29.758 30.671 -0.913 RESID 101 (W): H 8.437 8.437 8.111 0.326 RESID 102 (E): N 127.912 127.912 123.711 4.201 RESID 102 (E): HA 4.272 4.272 4.303 -0.031 RESID 102 (E): C 174.791 174.791 174.574 0.217 RESID 102 (E): CA 54.724 54.724 54.139 0.585 RESID 102 (E): CB 33.255 33.255 33.321 -0.066 RESID 102 (E): H 7.319 7.319 7.547 -0.228 RESID 103 (F): N 122.445 122.445 122.516 -0.071 RESID 103 (F): HA 4.368 4.368 4.799 -0.431 RESID 103 (F): C 176.419 176.419 175.956 0.463 RESID 103 (F): CA 60.070 60.070 58.588 1.482 RESID 103 (F): CB 39.874 39.874 39.545 0.329 RESID 103 (F): H 8.827 8.827 8.733 0.094 RESID 104 (Q): N 122.896 122.896 127.319 -4.423 RESID 104 (Q): HA 4.286 4.286 4.435 -0.149 RESID 104 (Q): C 175.487 175.487 175.105 0.382 RESID 104 (Q): CA 56.270 56.270 57.357 -1.087 RESID 104 (Q): CB 30.546 30.546 30.362 0.184 RESID 104 (Q): H 9.119 9.119 8.895 0.224 RESID 105 (K): N 121.917 121.917 116.549 5.368 RESID 105 (K): HA 4.436 4.436 4.671 -0.235 RESID 105 (K): C 175.219 175.219 174.183 1.036 RESID 105 (K): CA 56.282 56.282 56.089 0.193 RESID 105 (K): CB 33.804 33.804 36.220 -2.416 RESID 105 (K): H 8.308 8.308 7.902 0.406 RESID 106 (Y): N 121.451 121.451 120.230 1.221 RESID 106 (Y): HA 4.814 4.814 4.837 -0.023 RESID 106 (Y): C 176.017 176.017 174.232 1.785 RESID 106 (Y): CA 57.828 57.828 56.184 1.644 RESID 106 (Y): CB 39.606 39.606 41.199 -1.593 RESID 106 (Y): H 8.431 8.431 8.076 0.355 RESID 107 (G): N 110.965 110.965 109.482 1.483 RESID 107 (G): C 172.723 172.723 173.772 -1.049 RESID 107 (G): CA 45.282 45.282 44.378 0.904 RESID 107 (G): H 8.395 8.395 8.154 0.241 N HA C CA CB H RESID 36 (D): 1.788 -0.323 0.847 1.014 -0.128 -0.396 RESID 37 (I): 0.182 -0.377 1.115 2.231 -1.750 -0.049 RESID 38 (V): 4.036 0.045 -0.181 -0.608 0.399 0.004 RESID 39 (V): 0.188 0.242 -0.378 -0.264 1.723 -0.481 RESID 40 (D): 5.379 -0.110 -0.442 1.359 0.856 0.059 RESID 41 (N): -1.229 -0.019 1.214 -0.281 -1.369 0.473 RESID 42 (C): 0.470 -0.206 1.132 -0.417 4.164 0.291 RESID 43 (A): 0.372 -0.048 -0.320 -0.085 0.814 0.503 RESID 44 (I): -0.375 0.136 -0.496 0.676 0.829 -0.007 RESID 45 (C): 3.671 0.467 0.583 1.635 3.402 0.124 RESID 46 (R): -1.270 -0.002 0.453 2.685 -0.496 0.334 RESID 47 (N): 4.482 0.034 1.605 -2.317 -1.832 1.191 RESID 48 (H): 5.182 0.014 1.447 1.364 -0.926 0.698 RESID 49 (I): 5.191 -0.316 ----- -1.120 -0.085 -0.081 RESID 50 (M): ----- -0.472 2.881 0.152 -0.712 ----- RESID 51 (D): -2.342 -0.270 2.025 -2.900 -0.750 -0.297 RESID 52 (L): -1.833 -0.051 0.776 -0.056 0.331 -0.108 RESID 53 (C): 2.440 -0.687 -1.346 -0.595 3.598 -0.149 RESID 54 (I): -3.948 0.246 -1.148 -1.879 1.687 -2.149 RESID 55 (E): 3.700 -0.021 0.321 0.902 1.879 -1.039 RESID 56 (C): 6.554 -0.169 1.248 2.080 3.421 0.479 RESID 57 (Q): -2.313 -0.100 0.078 0.265 0.790 -0.078 RESID 58 (A): -2.464 0.180 -0.864 -0.576 -0.121 -0.148 RESID 59 (N): 1.025 0.309 -0.198 -2.322 -0.400 -0.707 RESID 60 (Q): 4.740 0.230 1.771 1.205 2.146 -0.058 RESID 61 (A): -3.530 -0.119 0.329 2.002 -1.681 -0.018 RESID 62 (S): -3.039 0.053 1.009 -0.259 2.490 -0.511 RESID 63 (A): -2.380 -0.433 2.100 1.016 -2.504 0.536 RESID 64 (T): -4.622 0.146 0.009 -1.225 0.684 -0.531 RESID 65 (S): -2.419 0.018 -0.542 -0.320 0.261 -0.231 RESID 66 (E): 1.552 0.157 0.213 -1.593 0.335 -0.155 RESID 67 (E): 6.372 -0.297 -0.179 1.770 -1.159 0.187 RESID 68 (C): 2.955 -0.179 0.424 -0.866 0.519 -0.052 RESID 69 (T): 6.096 0.366 2.628 -0.187 -0.123 -0.043 RESID 70 (V): -0.618 -0.456 1.467 2.491 -2.078 0.023 RESID 71 (A): 0.644 0.210 -0.933 0.152 1.085 0.187 RESID 72 (W): -2.030 0.115 0.366 1.407 0.642 -0.153 RESID 73 (G): 1.964 ----- 2.942 0.871 ----- -0.532 RESID 74 (V): -1.311 -0.158 -1.138 0.488 0.449 0.191 RESID 75 (C): 2.382 -0.062 -0.382 0.596 4.584 -0.561 RESID 76 (N): -4.135 0.158 0.287 1.696 0.295 0.020 RESID 77 (H): 0.850 -0.041 -0.615 3.608 -1.098 0.184 RESID 78 (A): 0.329 -0.502 -0.081 -1.944 -1.967 -0.464 RESID 79 (F): -6.041 -0.036 1.630 -1.682 2.285 -0.583 RESID 80 (H): -1.662 0.028 0.812 4.508 -0.958 -0.007 RESID 81 (F): 2.406 0.130 2.144 -0.091 -0.361 1.068 RESID 82 (H): 1.781 0.234 0.428 -0.904 2.999 2.279 RESID 83 (C): 0.082 0.066 0.739 0.828 2.624 -1.358 RESID 84 (I): -1.465 0.400 -1.423 -3.304 0.516 -0.522 RESID 85 (S): 2.339 0.023 -0.632 0.887 -0.581 0.057 RESID 86 (R): -0.113 0.025 1.041 1.208 0.334 -0.457 RESID 87 (W): 2.427 -0.056 -0.344 0.519 -0.178 -0.292 RESID 88 (L): -1.179 0.601 -1.044 -1.295 0.399 -0.019 RESID 89 (K): -0.177 0.067 0.398 0.134 -0.046 -0.255 RESID 90 (T): -4.553 0.210 -0.325 -0.278 0.548 0.070 RESID 91 (R): 1.989 -0.029 -0.452 1.376 2.011 -0.428 RESID 92 (Q): -2.172 0.418 1.329 -1.581 -1.002 -0.078 RESID 93 (V): -1.016 0.154 -0.594 0.061 0.349 -0.087 RESID 94 (C): 1.218 -0.111 ----- -3.746 4.222 -0.302 RESID 95 (P): ----- -0.167 0.453 -0.996 0.396 ----- RESID 96 (L): 2.593 -0.424 -0.562 -0.478 1.073 1.185 RESID 97 (D): -3.520 0.293 -0.507 -0.729 2.256 -0.817 RESID 98 (N): 0.457 -0.130 -0.084 0.799 1.352 0.171 RESID 99 (R): 0.747 -0.131 1.273 1.387 -1.572 0.889 RESID 100 (E): -0.050 -0.362 0.386 0.482 0.072 0.067 RESID 101 (W): -2.472 -0.061 0.208 0.229 -0.913 0.326 RESID 102 (E): 4.201 -0.031 0.217 0.585 -0.066 -0.228 RESID 103 (F): -0.071 -0.431 0.463 1.482 0.329 0.094 RESID 104 (Q): -4.423 -0.149 0.382 -1.087 0.184 0.224 RESID 105 (K): 5.368 -0.235 1.036 0.193 -2.416 0.406 RESID 106 (Y): 1.221 -0.023 1.785 1.644 -1.593 0.355 RESID 107 (G): 1.483 ----- -1.049 0.904 ----- 0.241 DATA CS_STAT_INFO N RMS: 3.029 ppm Count: 71 Average Difference: -0.386 +/- 3.026 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 75 Average Difference: 0.051 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 71 Average Difference: -0.406 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 1.508 ppm Count: 73 Average Difference: -0.192 +/- 1.506 ppm DATA CS_STAT_INFO CB RMS: 1.702 ppm Count: 71 Average Difference: -0.389 +/- 1.668 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 71 Average Difference: 0.031 +/- 0.595 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 35 (W): N 118.681 118.681 118.483 0.198 RESID 35 (W): HA 4.643 4.643 4.473 0.170 RESID 35 (W): C 175.833 175.833 176.665 -0.832 RESID 35 (W): CA 56.900 56.900 57.401 -0.501 RESID 35 (W): CB 29.375 29.375 27.237 2.138 RESID 35 (W): H 7.831 7.831 8.215 -0.384 RESID 36 (D): N 121.178 121.178 116.789 4.389 RESID 36 (D): HA 4.574 4.574 4.481 0.093 RESID 36 (D): C 175.821 175.821 176.281 -0.460 RESID 36 (D): CA 54.622 54.622 55.276 -0.654 RESID 36 (D): CB 41.150 41.150 40.514 0.636 RESID 36 (D): H 8.111 8.111 8.693 -0.582 RESID 37 (I): N 120.177 120.177 113.928 6.249 RESID 37 (I): HA 4.156 4.156 4.300 -0.144 RESID 37 (I): C 175.817 175.817 175.381 0.436 RESID 37 (I): CA 61.638 61.638 60.989 0.649 RESID 37 (I): CB 39.034 39.034 37.645 1.389 RESID 37 (I): H 7.820 7.820 7.453 0.367 RESID 38 (V): N 124.844 124.844 122.666 2.178 RESID 38 (V): HA 4.160 4.160 4.283 -0.123 RESID 38 (V): C 176.102 176.102 176.693 -0.591 RESID 38 (V): CA 62.055 62.055 61.434 0.621 RESID 38 (V): CB 32.764 32.764 33.639 -0.875 RESID 38 (V): H 8.203 8.203 7.483 0.720 RESID 39 (V): N 123.813 123.813 123.625 0.188 RESID 39 (V): HA 4.138 4.138 3.818 0.320 RESID 39 (V): C 174.919 174.919 176.004 -1.085 RESID 39 (V): CA 62.605 62.605 63.979 -1.374 RESID 39 (V): CB 32.825 32.825 31.686 1.139 RESID 39 (V): H 8.163 8.163 8.720 -0.557 RESID 40 (D): N 122.074 122.074 119.475 2.599 RESID 40 (D): HA 4.468 4.468 4.588 -0.120 RESID 40 (D): C 174.408 174.408 175.056 -0.648 RESID 40 (D): CA 54.389 54.389 55.291 -0.902 RESID 40 (D): CB 41.155 41.155 40.522 0.633 RESID 40 (D): H 8.154 8.154 8.418 -0.264 RESID 41 (N): N 115.983 115.983 117.194 -1.211 RESID 41 (N): HA 4.762 4.762 5.119 -0.357 RESID 41 (N): C 174.643 174.643 173.601 1.042 RESID 41 (N): CA 52.326 52.326 52.828 -0.501 RESID 41 (N): CB 40.384 40.384 42.224 -1.840 RESID 41 (N): H 7.901 7.901 7.777 0.124 RESID 42 (C): N 123.612 123.612 123.285 0.327 RESID 42 (C): HA 4.286 4.286 4.539 -0.253 RESID 42 (C): C 176.756 176.756 175.508 1.248 RESID 42 (C): CA 58.800 58.800 58.589 0.211 RESID 42 (C): CB 30.773 30.773 26.744 4.029 RESID 42 (C): H 8.503 8.503 8.661 -0.158 RESID 43 (A): N 132.181 132.181 131.186 0.995 RESID 43 (A): HA 4.165 4.165 4.283 -0.118 RESID 43 (A): C 177.706 177.706 178.679 -0.973 RESID 43 (A): CA 53.643 53.643 54.559 -0.916 RESID 43 (A): CB 19.411 19.411 18.558 0.853 RESID 43 (A): H 9.493 9.493 9.031 0.462 RESID 44 (I): N 116.079 116.079 117.198 -1.119 RESID 44 (I): HA 3.796 3.796 3.592 0.204 RESID 44 (I): C 176.208 176.208 176.203 0.005 RESID 44 (I): CA 64.532 64.532 63.935 0.597 RESID 44 (I): CB 39.092 39.092 37.875 1.217 RESID 44 (I): H 7.956 7.956 7.613 0.343 RESID 45 (C): N 116.456 116.456 112.864 3.592 RESID 45 (C): HA 5.024 5.024 4.561 0.463 RESID 45 (C): C 175.747 175.747 174.988 0.759 RESID 45 (C): CA 59.181 59.181 57.232 1.949 RESID 45 (C): CB 32.878 32.878 29.095 3.783 RESID 45 (C): H 7.818 7.818 7.601 0.217 RESID 46 (R): N 117.125 117.125 121.467 -4.342 RESID 46 (R): HA 4.005 4.005 4.076 -0.071 RESID 46 (R): C 175.539 175.539 174.490 1.049 RESID 46 (R): CA 59.784 59.784 57.161 2.623 RESID 46 (R): CB 26.594 26.594 28.031 -1.437 RESID 46 (R): H 8.511 8.511 8.130 0.381 RESID 47 (N): N 121.377 121.377 115.705 5.672 RESID 47 (N): HA 5.012 5.012 4.999 0.013 RESID 47 (N): C 175.537 175.537 173.707 1.830 RESID 47 (N): CA 49.022 49.022 51.486 -2.464 RESID 47 (N): CB 39.015 39.015 41.528 -2.513 RESID 47 (N): H 8.720 8.720 7.650 1.070 RESID 48 (H): N 122.235 122.235 118.570 3.665 RESID 48 (H): HA 4.499 4.499 4.474 0.025 RESID 48 (H): C 177.722 177.722 176.558 1.164 RESID 48 (H): CA 58.872 58.872 57.860 1.012 RESID 48 (H): CB 30.720 30.720 31.312 -0.592 RESID 48 (H): H 9.226 9.226 8.705 0.521 RESID 49 (I): N 126.643 126.643 123.812 2.831 RESID 49 (I): HA 3.400 3.400 3.698 -0.298 RESID 49 (I): CA 61.488 61.488 63.265 -1.777 RESID 49 (I): CB 38.971 38.971 38.477 0.494 RESID 49 (I): H 7.991 7.991 7.716 0.275 RESID 50 (M): HA 4.268 4.268 4.905 -0.637 RESID 50 (M): C 177.236 177.236 175.073 2.163 RESID 50 (M): CA 54.795 54.795 53.534 1.261 RESID 50 (M): CB 31.357 31.357 32.404 -1.047 RESID 51 (D): N 121.143 121.143 122.096 -0.953 RESID 51 (D): HA 5.013 5.013 5.111 -0.098 RESID 51 (D): C 176.770 176.770 174.822 1.948 RESID 51 (D): CA 50.103 50.103 53.574 -3.471 RESID 51 (D): CB 43.285 43.285 43.376 -0.091 RESID 51 (D): H 7.854 7.854 7.959 -0.105 RESID 52 (L): N 119.501 119.501 121.057 -1.556 RESID 52 (L): HA 4.346 4.346 4.371 -0.025 RESID 52 (L): C 177.049 177.049 176.746 0.303 RESID 52 (L): CA 55.431 55.431 55.265 0.166 RESID 52 (L): CB 43.355 43.355 42.800 0.555 RESID 52 (L): H 8.484 8.484 8.499 -0.015 RESID 53 (C): N 120.790 120.790 118.302 2.488 RESID 53 (C): HA 3.846 3.846 4.581 -0.735 RESID 53 (C): C 175.247 175.247 176.675 -1.428 RESID 53 (C): CA 57.831 57.831 58.458 -0.627 RESID 53 (C): CB 31.644 31.644 28.442 3.202 RESID 53 (C): H 8.151 8.151 8.233 -0.082 RESID 54 (I): N 116.790 116.790 120.779 -3.989 RESID 54 (I): HA 3.935 3.935 3.707 0.228 RESID 54 (I): C 176.615 176.615 177.564 -0.949 RESID 54 (I): CA 63.906 63.906 65.679 -1.773 RESID 54 (I): CB 39.034 39.034 37.697 1.337 RESID 54 (I): H 6.626 6.626 8.838 -2.212 RESID 55 (E): N 123.451 123.451 119.618 3.833 RESID 55 (E): HA 4.154 4.154 4.179 -0.025 RESID 55 (E): C 179.075 179.075 178.079 0.996 RESID 55 (E): CA 59.781 59.781 58.641 1.140 RESID 55 (E): CB 30.464 30.464 29.148 1.315 RESID 55 (E): H 7.642 7.642 8.551 -0.909 RESID 56 (C): N 124.445 124.445 117.956 6.489 RESID 56 (C): HA 3.988 3.988 4.116 -0.128 RESID 56 (C): C 178.290 178.290 176.910 1.380 RESID 56 (C): CA 64.978 64.978 63.199 1.779 RESID 56 (C): CB 29.652 29.652 26.097 3.555 RESID 56 (C): H 8.676 8.676 8.286 0.390 RESID 57 (Q): N 117.736 117.736 119.547 -1.811 RESID 57 (Q): HA 3.892 3.892 4.031 -0.139 RESID 57 (Q): C 177.428 177.428 177.754 -0.326 RESID 57 (Q): CA 58.872 58.872 58.385 0.487 RESID 57 (Q): CB 28.828 28.828 27.211 1.617 RESID 57 (Q): H 8.419 8.419 8.002 0.417 RESID 58 (A): N 119.578 119.578 121.646 -2.068 RESID 58 (A): HA 4.277 4.277 4.062 0.215 RESID 58 (A): C 178.087 178.087 179.641 -1.554 RESID 58 (A): CA 53.522 53.522 54.312 -0.790 RESID 58 (A): CB 19.017 19.017 18.208 0.809 RESID 58 (A): H 7.335 7.335 7.951 -0.616 RESID 59 (N): N 116.209 116.209 115.474 0.735 RESID 59 (N): HA 4.818 4.818 4.674 0.144 RESID 59 (N): C 175.372 175.372 174.807 0.565 RESID 59 (N): CA 52.658 52.658 54.861 -2.203 RESID 59 (N): CB 39.109 39.109 39.116 -0.007 RESID 59 (N): H 7.617 7.617 8.459 -0.842 RESID 60 (Q): N 120.078 120.078 112.710 7.368 RESID 60 (Q): HA 4.212 4.212 3.990 0.222 RESID 60 (Q): C 176.218 176.218 174.645 1.573 RESID 60 (Q): CA 57.310 57.310 56.182 1.128 RESID 60 (Q): CB 28.650 28.650 25.746 2.904 RESID 60 (Q): H 8.116 8.116 7.235 0.881 RESID 61 (A): N 122.298 122.298 122.316 -0.018 RESID 61 (A): HA 4.318 4.318 4.115 0.203 RESID 61 (A): C 177.964 177.964 176.680 1.284 RESID 61 (A): CA 53.440 53.440 52.812 0.627 RESID 61 (A): CB 18.652 18.652 18.322 0.330 RESID 61 (A): H 8.345 8.345 8.194 0.151 RESID 62 (S): N 113.232 113.232 120.476 -7.244 RESID 62 (S): HA 4.454 4.454 4.648 -0.194 RESID 62 (S): C 174.747 174.747 175.824 -1.077 RESID 62 (S): CA 58.197 58.197 59.151 -0.954 RESID 62 (S): CB 63.906 63.906 63.758 0.148 RESID 62 (S): H 8.011 8.011 8.407 -0.396 RESID 63 (A): N 125.573 125.573 125.138 0.435 RESID 63 (A): HA 4.183 4.183 4.254 -0.071 RESID 63 (A): C 178.091 178.091 177.268 0.823 RESID 63 (A): CA 53.006 53.006 54.357 -1.351 RESID 63 (A): CB 18.756 18.756 18.913 -0.157 RESID 63 (A): H 8.323 8.323 7.849 0.474 RESID 64 (T): N 111.006 111.006 106.940 4.066 RESID 64 (T): HA 4.495 4.495 4.485 0.010 RESID 64 (T): C 175.346 175.346 173.895 1.451 RESID 64 (T): CA 61.903 61.903 61.840 0.063 RESID 64 (T): CB 69.903 69.903 70.903 -1.000 RESID 64 (T): H 8.071 8.071 7.444 0.627 RESID 65 (S): N 118.037 118.037 120.270 -2.233 RESID 65 (S): HA 4.524 4.524 4.504 0.020 RESID 65 (S): C 175.131 175.131 176.147 -1.016 RESID 65 (S): CA 59.795 59.795 59.691 0.104 RESID 65 (S): CB 63.833 63.833 63.615 0.218 RESID 65 (S): H 8.328 8.328 8.754 -0.426 RESID 66 (E): N 121.505 121.505 120.693 0.812 RESID 66 (E): HA 4.314 4.314 4.151 0.163 RESID 66 (E): C 176.394 176.394 176.255 0.139 RESID 66 (E): CA 56.995 56.995 58.741 -1.746 RESID 66 (E): CB 30.310 30.310 30.029 0.281 RESID 66 (E): H 8.368 8.368 8.517 -0.149 RESID 67 (E): N 119.409 119.409 112.957 6.452 RESID 67 (E): HA 4.291 4.291 4.655 -0.364 RESID 67 (E): C 175.079 175.079 175.182 -0.103 RESID 67 (E): CA 56.480 56.480 55.225 1.255 RESID 67 (E): CB 29.931 29.931 29.605 0.326 RESID 67 (E): H 8.074 8.074 7.963 0.111 RESID 68 (C): N 126.937 126.937 125.021 1.916 RESID 68 (C): HA 4.288 4.288 4.672 -0.384 RESID 68 (C): C 174.423 174.423 174.413 0.010 RESID 68 (C): CA 59.809 59.809 60.573 -0.764 RESID 68 (C): CB 28.670 28.670 27.881 0.789 RESID 68 (C): H 8.340 8.340 8.852 -0.512 RESID 69 (T): N 116.442 116.442 110.125 6.317 RESID 69 (T): HA 4.891 4.891 4.415 0.476 RESID 69 (T): C 175.561 175.561 172.430 3.131 RESID 69 (T): CA 60.817 60.817 62.222 -1.405 RESID 69 (T): CB 71.654 71.654 70.857 0.797 RESID 69 (T): H 7.497 7.497 7.655 -0.158 RESID 70 (V): N 123.637 123.637 123.150 0.487 RESID 70 (V): HA 4.335 4.335 4.844 -0.509 RESID 70 (V): C 174.368 174.368 173.149 1.219 RESID 70 (V): CA 62.942 62.942 59.511 3.431 RESID 70 (V): CB 33.897 33.897 35.432 -1.535 RESID 70 (V): H 8.862 8.862 8.780 0.082 RESID 71 (A): N 128.540 128.540 127.962 0.578 RESID 71 (A): HA 5.286 5.286 4.855 0.431 RESID 71 (A): C 174.520 174.520 175.320 -0.800 RESID 71 (A): CA 50.772 50.772 51.104 -0.332 RESID 71 (A): CB 23.975 23.975 22.827 1.148 RESID 71 (A): H 9.247 9.247 9.091 0.156 RESID 72 (W): N 120.167 120.167 122.487 -2.320 RESID 72 (W): HA 5.420 5.420 5.264 0.156 RESID 72 (W): C 177.182 177.182 176.712 0.470 RESID 72 (W): CA 56.763 56.763 55.378 1.385 RESID 72 (W): CB 32.630 32.630 31.698 0.932 RESID 72 (W): H 9.065 9.065 8.896 0.169 RESID 73 (G): N 110.755 110.755 108.107 2.648 RESID 73 (G): C 177.914 177.914 175.007 2.907 RESID 73 (G): CA 44.167 44.167 43.400 0.767 RESID 73 (G): H 9.128 9.128 9.425 -0.297 RESID 74 (V): N 122.747 122.747 125.366 -2.619 RESID 74 (V): HA 3.836 3.836 3.737 0.099 RESID 74 (V): C 176.014 176.014 176.730 -0.716 RESID 74 (V): CA 64.993 64.993 65.252 -0.259 RESID 74 (V): CB 31.720 31.720 31.800 -0.080 RESID 74 (V): H 8.299 8.299 8.433 -0.134 RESID 75 (C): N 116.720 116.720 116.064 0.656 RESID 75 (C): HA 4.295 4.295 4.441 -0.146 RESID 75 (C): C 174.359 174.359 175.476 -1.117 RESID 75 (C): CA 58.217 58.217 57.809 0.408 RESID 75 (C): CB 29.701 29.701 25.575 4.126 RESID 75 (C): H 7.567 7.567 8.063 -0.496 RESID 76 (N): N 114.522 114.522 118.973 -4.451 RESID 76 (N): HA 4.434 4.434 4.224 0.210 RESID 76 (N): C 173.726 173.726 173.120 0.606 RESID 76 (N): CA 55.652 55.652 54.318 1.334 RESID 76 (N): CB 36.948 36.948 36.061 0.887 RESID 76 (N): H 8.060 8.060 7.988 0.072 RESID 77 (H): N 117.754 117.754 115.672 2.082 RESID 77 (H): HA 4.717 4.717 4.715 0.002 RESID 77 (H): C 172.650 172.650 173.389 -0.739 RESID 77 (H): CA 57.826 57.826 54.456 3.370 RESID 77 (H): CB 32.889 32.889 33.343 -0.454 RESID 77 (H): H 7.797 7.797 7.689 0.108 RESID 78 (A): N 122.889 122.889 123.179 -0.290 RESID 78 (A): HA 4.949 4.949 5.425 -0.476 RESID 78 (A): C 174.873 174.873 174.888 -0.015 RESID 78 (A): CA 49.529 49.529 51.516 -1.987 RESID 78 (A): CB 20.077 20.077 21.773 -1.696 RESID 78 (A): H 7.811 7.811 8.289 -0.478 RESID 79 (F): N 113.618 113.618 120.282 -6.664 RESID 79 (F): HA 4.699 4.699 4.729 -0.030 RESID 79 (F): C 176.138 176.138 174.644 1.494 RESID 79 (F): CA 55.349 55.349 56.795 -1.446 RESID 79 (F): CB 45.586 45.586 43.411 2.175 RESID 79 (F): H 8.377 8.377 8.999 -0.622 RESID 80 (H): N 118.823 118.823 120.450 -1.627 RESID 80 (H): HA 4.829 4.829 4.979 -0.150 RESID 80 (H): C 177.268 177.268 176.604 0.664 RESID 80 (H): CA 60.949 60.949 55.710 5.239 RESID 80 (H): CB 29.735 29.735 31.105 -1.370 RESID 80 (H): H 8.429 8.429 8.410 0.019 RESID 81 (F): N 129.040 129.040 126.249 2.791 RESID 81 (F): HA 4.339 4.339 4.256 0.083 RESID 81 (F): C 178.911 178.911 176.638 2.273 RESID 81 (F): CA 61.838 61.838 62.609 -0.771 RESID 81 (F): CB 39.056 39.056 39.337 -0.281 RESID 81 (F): H 9.881 9.881 9.193 0.688 RESID 82 (H): N 120.611 120.611 118.531 2.080 RESID 82 (H): HA 4.286 4.286 4.109 0.177 RESID 82 (H): C 177.694 177.694 177.131 0.563 RESID 82 (H): CA 58.904 58.904 59.715 -0.811 RESID 82 (H): CB 32.833 32.833 29.955 2.878 RESID 82 (H): H 10.457 10.457 8.551 1.906 RESID 83 (C): N 117.628 117.628 117.730 -0.102 RESID 83 (C): HA 4.154 4.154 4.083 0.071 RESID 83 (C): C 177.768 177.768 177.009 0.759 RESID 83 (C): CA 62.968 62.968 62.324 0.644 RESID 83 (C): CB 28.904 28.904 26.195 2.709 RESID 83 (C): H 6.933 6.933 8.457 -1.524 RESID 84 (I): N 119.139 119.139 120.551 -1.412 RESID 84 (I): HA 3.842 3.842 3.425 0.417 RESID 84 (I): C 175.705 175.705 177.043 -1.338 RESID 84 (I): CA 59.877 59.877 63.572 -3.695 RESID 84 (I): CB 38.077 38.077 37.632 0.445 RESID 84 (I): H 8.290 8.290 8.820 -0.530 RESID 85 (S): N 118.224 118.224 116.266 1.958 RESID 85 (S): HA 3.995 3.995 3.987 0.008 RESID 85 (S): C 176.097 176.097 176.678 -0.581 RESID 85 (S): CA 62.841 62.841 62.468 0.373 RESID 85 (S): CB 62.009 62.009 62.532 -0.523 RESID 85 (S): H 8.157 8.157 8.120 0.037 RESID 86 (R): N 120.496 120.496 121.819 -1.323 RESID 86 (R): HA 4.024 4.024 3.986 0.038 RESID 86 (R): C 179.382 179.382 178.310 1.072 RESID 86 (R): CA 59.865 59.865 59.208 0.657 RESID 86 (R): CB 29.860 29.860 29.994 -0.134 RESID 86 (R): H 7.174 7.174 7.652 -0.478 RESID 87 (W): N 123.951 123.951 121.678 2.273 RESID 87 (W): HA 4.159 4.159 4.183 -0.024 RESID 87 (W): C 177.572 177.572 177.942 -0.370 RESID 87 (W): CA 60.924 60.924 60.167 0.757 RESID 87 (W): CB 29.246 29.246 29.609 -0.363 RESID 87 (W): H 7.981 7.981 8.242 -0.261 RESID 88 (L): N 116.707 116.707 117.050 -0.343 RESID 88 (L): HA 4.763 4.763 4.145 0.618 RESID 88 (L): C 178.008 178.008 178.812 -0.804 RESID 88 (L): CA 55.728 55.728 56.541 -0.813 RESID 88 (L): CB 42.196 42.196 41.661 0.535 RESID 88 (L): H 8.246 8.246 8.307 -0.061 RESID 89 (K): N 117.240 117.240 118.337 -1.097 RESID 89 (K): HA 4.081 4.081 4.030 0.051 RESID 89 (K): C 178.385 178.385 177.677 0.708 RESID 89 (K): CA 58.911 58.911 58.752 0.159 RESID 89 (K): CB 32.304 32.304 32.512 -0.208 RESID 89 (K): H 7.309 7.309 7.724 -0.415 RESID 90 (T): N 106.446 106.446 110.077 -3.631 RESID 90 (T): HA 4.383 4.383 4.220 0.163 RESID 90 (T): C 173.919 173.919 174.097 -0.178 RESID 90 (T): CA 62.069 62.069 61.796 0.273 RESID 90 (T): CB 70.133 70.133 69.925 0.208 RESID 90 (T): H 7.452 7.452 7.509 -0.057 RESID 91 (R): N 121.616 121.616 119.647 1.969 RESID 91 (R): HA 4.405 4.405 4.445 -0.040 RESID 91 (R): C 174.754 174.754 175.476 -0.722 RESID 91 (R): CA 54.833 54.833 53.332 1.501 RESID 91 (R): CB 33.885 33.885 31.884 2.001 RESID 91 (R): H 7.426 7.426 7.782 -0.356 RESID 92 (Q): N 118.161 118.161 119.666 -1.505 RESID 92 (Q): HA 4.708 4.708 4.365 0.343 RESID 92 (Q): C 176.437 176.437 174.771 1.666 RESID 92 (Q): CA 55.783 55.783 57.073 -1.290 RESID 92 (Q): CB 28.958 28.958 30.128 -1.170 RESID 92 (Q): H 8.526 8.526 8.619 -0.093 RESID 93 (V): N 109.557 109.557 112.169 -2.612 RESID 93 (V): HA 5.065 5.065 5.018 0.047 RESID 93 (V): C 174.806 174.806 175.497 -0.691 RESID 93 (V): CA 58.348 58.348 59.272 -0.923 RESID 93 (V): CB 35.308 35.308 34.448 0.860 RESID 93 (V): H 7.083 7.083 7.185 -0.102 RESID 94 (C): N 123.889 123.889 122.879 1.010 RESID 94 (C): HA 4.504 4.504 4.576 -0.072 RESID 94 (C): CA 56.860 56.860 61.179 -4.319 RESID 94 (C): CB 30.765 30.765 26.867 3.898 RESID 94 (C): H 9.020 9.020 9.305 -0.284 RESID 95 (P): HA 4.080 4.080 4.305 -0.225 RESID 95 (P): C 177.037 177.037 176.582 0.455 RESID 95 (P): CA 63.998 63.998 64.929 -0.931 RESID 95 (P): CB 31.662 31.662 31.109 0.553 RESID 96 (L): N 118.497 118.497 117.162 1.335 RESID 96 (L): HA 4.316 4.316 4.239 0.077 RESID 96 (L): C 177.797 177.797 178.428 -0.631 RESID 96 (L): CA 55.812 55.812 56.663 -0.851 RESID 96 (L): CB 43.074 43.074 41.409 1.665 RESID 96 (L): H 8.798 8.798 7.739 1.059 RESID 97 (D): N 114.958 114.958 118.873 -3.915 RESID 97 (D): HA 4.952 4.952 4.662 0.290 RESID 97 (D): C 175.946 175.946 176.482 -0.536 RESID 97 (D): CA 54.712 54.712 55.407 -0.695 RESID 97 (D): CB 43.183 43.183 40.764 2.419 RESID 97 (D): H 7.396 7.396 8.367 -0.971 RESID 98 (N): N 115.407 115.407 114.279 1.128 RESID 98 (N): HA 4.424 4.424 4.560 -0.136 RESID 98 (N): C 173.934 173.934 174.357 -0.423 RESID 98 (N): CA 55.302 55.302 54.151 1.151 RESID 98 (N): CB 38.996 38.996 37.591 1.405 RESID 98 (N): H 8.332 8.332 8.015 0.317 RESID 99 (R): N 119.005 119.005 119.756 -0.751 RESID 99 (R): HA 4.472 4.472 4.659 -0.187 RESID 99 (R): C 176.631 176.631 174.570 2.061 RESID 99 (R): CA 55.821 55.821 54.939 0.882 RESID 99 (R): CB 30.970 30.970 32.289 -1.319 RESID 99 (R): H 8.825 8.825 8.251 0.574 RESID 100 (E): N 122.676 122.676 125.532 -2.856 RESID 100 (E): HA 4.150 4.150 4.333 -0.183 RESID 100 (E): C 176.647 176.647 175.603 1.044 RESID 100 (E): CA 58.348 58.348 57.212 1.136 RESID 100 (E): CB 29.734 29.734 30.375 -0.641 RESID 100 (E): H 8.869 8.869 8.741 0.128 RESID 101 (W): N 126.288 126.288 130.151 -3.863 RESID 101 (W): HA 4.603 4.603 4.633 -0.030 RESID 101 (W): C 175.786 175.786 175.258 0.528 RESID 101 (W): CA 57.935 57.935 57.973 -0.038 RESID 101 (W): CB 29.758 29.758 29.891 -0.133 RESID 101 (W): H 8.437 8.437 8.028 0.409 RESID 102 (E): N 127.912 127.912 125.645 2.267 RESID 102 (E): HA 4.272 4.272 4.331 -0.059 RESID 102 (E): C 174.791 174.791 174.907 -0.116 RESID 102 (E): CA 54.724 54.724 54.105 0.619 RESID 102 (E): CB 33.255 33.255 32.675 0.580 RESID 102 (E): H 7.319 7.319 7.742 -0.423 RESID 103 (F): N 122.445 122.445 123.897 -1.452 RESID 103 (F): HA 4.368 4.368 4.470 -0.102 RESID 103 (F): C 176.419 176.419 175.801 0.618 RESID 103 (F): CA 60.070 60.070 59.723 0.347 RESID 103 (F): CB 39.874 39.874 39.521 0.353 RESID 103 (F): H 8.827 8.827 8.844 -0.017 RESID 104 (Q): N 122.896 122.896 126.148 -3.252 RESID 104 (Q): HA 4.286 4.286 4.557 -0.271 RESID 104 (Q): C 175.487 175.487 175.066 0.421 RESID 104 (Q): CA 56.270 56.270 56.618 -0.348 RESID 104 (Q): CB 30.546 30.546 30.809 -0.263 RESID 104 (Q): H 9.119 9.119 8.931 0.188 RESID 105 (K): N 121.917 121.917 117.707 4.210 RESID 105 (K): HA 4.436 4.436 4.650 -0.214 RESID 105 (K): C 175.219 175.219 175.859 -0.640 RESID 105 (K): CA 56.282 56.282 55.845 0.437 RESID 105 (K): CB 33.804 33.804 35.132 -1.328 RESID 105 (K): H 8.308 8.308 7.962 0.346 RESID 106 (Y): N 121.451 121.451 119.985 1.466 RESID 106 (Y): HA 4.814 4.814 4.608 0.206 RESID 106 (Y): C 176.017 176.017 175.243 0.774 RESID 106 (Y): CA 57.828 57.828 58.450 -0.622 RESID 106 (Y): CB 39.606 39.606 38.680 0.926 RESID 106 (Y): H 8.431 8.431 8.714 -0.283 RESID 107 (G): N 110.965 110.965 106.837 4.128 RESID 107 (G): C 172.723 172.723 172.872 -0.149 RESID 107 (G): CA 45.282 45.282 44.605 0.677 RESID 107 (G): H 8.395 8.395 7.677 0.718 N HA C CA CB H RESID 36 (D): 4.389 0.093 -0.460 -0.654 0.636 -0.582 RESID 37 (I): 6.249 -0.144 0.436 0.649 1.389 0.367 RESID 38 (V): 2.178 -0.123 -0.591 0.621 -0.875 0.720 RESID 39 (V): 0.188 0.320 -1.085 -1.374 1.139 -0.557 RESID 40 (D): 2.599 -0.120 -0.648 -0.902 0.633 -0.264 RESID 41 (N): -1.211 -0.357 1.042 -0.501 -1.840 0.124 RESID 42 (C): 0.327 -0.253 1.248 0.211 4.029 -0.158 RESID 43 (A): 0.995 -0.118 -0.973 -0.916 0.853 0.462 RESID 44 (I): -1.119 0.204 0.005 0.597 1.217 0.343 RESID 45 (C): 3.592 0.463 0.759 1.949 3.783 0.217 RESID 46 (R): -4.342 -0.071 1.049 2.623 -1.437 0.381 RESID 47 (N): 5.672 0.013 1.830 -2.464 -2.513 1.070 RESID 48 (H): 3.665 0.025 1.164 1.012 -0.592 0.521 RESID 49 (I): 2.831 -0.298 ----- -1.777 0.494 0.275 RESID 50 (M): ----- -0.637 2.163 1.261 -1.047 ----- RESID 51 (D): -0.953 -0.098 1.948 -3.471 -0.091 -0.105 RESID 52 (L): -1.556 -0.025 0.303 0.166 0.555 -0.015 RESID 53 (C): 2.488 -0.735 -1.428 -0.627 3.202 -0.082 RESID 54 (I): -3.989 0.228 -0.949 -1.773 1.337 -2.212 RESID 55 (E): 3.833 -0.025 0.996 1.140 1.315 -0.909 RESID 56 (C): 6.489 -0.128 1.380 1.779 3.555 0.390 RESID 57 (Q): -1.811 -0.139 -0.326 0.487 1.617 0.417 RESID 58 (A): -2.068 0.215 -1.554 -0.790 0.809 -0.616 RESID 59 (N): 0.735 0.144 0.565 -2.203 -0.007 -0.842 RESID 60 (Q): 7.368 0.222 1.573 1.128 2.904 0.881 RESID 61 (A): -0.018 0.203 1.284 0.627 0.330 0.151 RESID 62 (S): -7.244 -0.194 -1.077 -0.954 0.148 -0.396 RESID 63 (A): 0.435 -0.071 0.823 -1.351 -0.157 0.474 RESID 64 (T): 4.066 0.010 1.451 0.063 -1.000 0.627 RESID 65 (S): -2.233 0.020 -1.016 0.104 0.218 -0.426 RESID 66 (E): 0.812 0.163 0.139 -1.746 0.281 -0.149 RESID 67 (E): 6.452 -0.364 -0.103 1.255 0.326 0.111 RESID 68 (C): 1.916 -0.384 0.010 -0.764 0.789 -0.512 RESID 69 (T): 6.317 0.476 3.131 -1.405 0.797 -0.158 RESID 70 (V): 0.487 -0.509 1.219 3.431 -1.535 0.082 RESID 71 (A): 0.578 0.431 -0.800 -0.332 1.148 0.156 RESID 72 (W): -2.320 0.156 0.470 1.385 0.932 0.169 RESID 73 (G): 2.648 ----- 2.907 0.767 ----- -0.297 RESID 74 (V): -2.619 0.099 -0.716 -0.259 -0.080 -0.134 RESID 75 (C): 0.656 -0.146 -1.117 0.408 4.126 -0.496 RESID 76 (N): -4.451 0.210 0.606 1.334 0.887 0.072 RESID 77 (H): 2.082 0.002 -0.739 3.370 -0.454 0.108 RESID 78 (A): -0.290 -0.476 -0.015 -1.987 -1.696 -0.478 RESID 79 (F): -6.664 -0.030 1.494 -1.446 2.175 -0.622 RESID 80 (H): -1.627 -0.150 0.664 5.239 -1.370 0.019 RESID 81 (F): 2.791 0.083 2.273 -0.771 -0.281 0.688 RESID 82 (H): 2.080 0.177 0.563 -0.811 2.878 1.906 RESID 83 (C): -0.102 0.071 0.759 0.644 2.709 -1.524 RESID 84 (I): -1.412 0.417 -1.338 -3.695 0.445 -0.530 RESID 85 (S): 1.958 0.008 -0.581 0.373 -0.523 0.037 RESID 86 (R): -1.323 0.038 1.072 0.657 -0.134 -0.478 RESID 87 (W): 2.273 -0.024 -0.370 0.757 -0.363 -0.261 RESID 88 (L): -0.343 0.618 -0.804 -0.813 0.535 -0.061 RESID 89 (K): -1.097 0.051 0.708 0.159 -0.208 -0.415 RESID 90 (T): -3.631 0.163 -0.178 0.273 0.208 -0.057 RESID 91 (R): 1.969 -0.040 -0.722 1.501 2.001 -0.356 RESID 92 (Q): -1.505 0.343 1.666 -1.290 -1.170 -0.093 RESID 93 (V): -2.612 0.047 -0.691 -0.923 0.860 -0.102 RESID 94 (C): 1.010 -0.072 ----- -4.319 3.898 -0.284 RESID 95 (P): ----- -0.225 0.455 -0.931 0.553 ----- RESID 96 (L): 1.335 0.077 -0.631 -0.851 1.665 1.059 RESID 97 (D): -3.915 0.290 -0.536 -0.695 2.419 -0.971 RESID 98 (N): 1.128 -0.136 -0.423 1.151 1.405 0.317 RESID 99 (R): -0.751 -0.187 2.061 0.882 -1.319 0.574 RESID 100 (E): -2.856 -0.183 1.044 1.136 -0.641 0.128 RESID 101 (W): -3.863 -0.030 0.528 -0.038 -0.133 0.409 RESID 102 (E): 2.267 -0.059 -0.116 0.619 0.580 -0.423 RESID 103 (F): -1.452 -0.102 0.618 0.347 0.353 -0.017 RESID 104 (Q): -3.252 -0.271 0.421 -0.348 -0.263 0.188 RESID 105 (K): 4.210 -0.214 -0.640 0.437 -1.328 0.346 RESID 106 (Y): 1.466 0.206 0.774 -0.622 0.926 -0.283 RESID 107 (G): 4.128 ----- -0.149 0.677 ----- 0.718 DATA CS_STAT_INFO N RMS: 3.152 ppm Count: 71 Average Difference: -0.482 +/- 3.137 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 75 Average Difference: 0.016 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 71 Average Difference: -0.310 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 1.547 ppm Count: 73 Average Difference: 0.042 +/- 1.557 ppm DATA CS_STAT_INFO CB RMS: 1.605 ppm Count: 71 Average Difference: -0.622 +/- 1.490 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 71 Average Difference: 0.025 +/- 0.596 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 35 (W): N 118.681 118.681 125.823 -7.142 RESID 35 (W): HA 4.643 4.643 4.533 0.110 RESID 35 (W): C 175.833 175.833 174.820 1.013 RESID 35 (W): CA 56.900 56.900 56.912 -0.012 RESID 35 (W): CB 29.375 29.375 29.616 -0.241 RESID 35 (W): H 7.831 7.831 8.666 -0.835 RESID 36 (D): N 121.178 121.178 127.306 -6.128 RESID 36 (D): HA 4.574 4.574 4.435 0.139 RESID 36 (D): C 175.821 175.821 175.615 0.206 RESID 36 (D): CA 54.622 54.622 53.081 1.541 RESID 36 (D): CB 41.150 41.150 42.136 -0.986 RESID 36 (D): H 8.111 8.111 7.618 0.493 RESID 37 (I): N 120.177 120.177 119.022 1.155 RESID 37 (I): HA 4.156 4.156 3.652 0.504 RESID 37 (I): C 175.817 175.817 174.881 0.936 RESID 37 (I): CA 61.638 61.638 60.638 1.000 RESID 37 (I): CB 39.034 39.034 38.425 0.609 RESID 37 (I): H 7.820 7.820 7.942 -0.122 RESID 38 (V): N 124.844 124.844 121.917 2.927 RESID 38 (V): HA 4.160 4.160 4.298 -0.138 RESID 38 (V): C 176.102 176.102 175.975 0.127 RESID 38 (V): CA 62.055 62.055 61.201 0.854 RESID 38 (V): CB 32.764 32.764 35.107 -2.343 RESID 38 (V): H 8.203 8.203 7.944 0.259 RESID 39 (V): N 123.813 123.813 122.646 1.167 RESID 39 (V): HA 4.138 4.138 3.853 0.285 RESID 39 (V): C 174.919 174.919 175.542 -0.623 RESID 39 (V): CA 62.605 62.605 64.421 -1.816 RESID 39 (V): CB 32.825 32.825 31.574 1.251 RESID 39 (V): H 8.163 8.163 8.623 -0.460 RESID 40 (D): N 122.074 122.074 116.936 5.138 RESID 40 (D): HA 4.468 4.468 4.610 -0.142 RESID 40 (D): C 174.408 174.408 175.219 -0.811 RESID 40 (D): CA 54.389 54.389 54.282 0.107 RESID 40 (D): CB 41.155 41.155 40.394 0.761 RESID 40 (D): H 8.154 8.154 8.155 -0.001 RESID 41 (N): N 115.983 115.983 117.508 -1.525 RESID 41 (N): HA 4.762 4.762 4.933 -0.171 RESID 41 (N): C 174.643 174.643 173.641 1.002 RESID 41 (N): CA 52.326 52.326 52.185 0.141 RESID 41 (N): CB 40.384 40.384 41.715 -1.331 RESID 41 (N): H 7.901 7.901 7.982 -0.081 RESID 42 (C): N 123.612 123.612 122.933 0.679 RESID 42 (C): HA 4.286 4.286 4.418 -0.132 RESID 42 (C): C 176.756 176.756 175.284 1.472 RESID 42 (C): CA 58.800 58.800 59.513 -0.713 RESID 42 (C): CB 30.773 30.773 27.275 3.498 RESID 42 (C): H 8.503 8.503 8.626 -0.123 RESID 43 (A): N 132.181 132.181 130.755 1.426 RESID 43 (A): HA 4.165 4.165 4.466 -0.301 RESID 43 (A): C 177.706 177.706 178.704 -0.998 RESID 43 (A): CA 53.643 53.643 54.176 -0.533 RESID 43 (A): CB 19.411 19.411 18.663 0.748 RESID 43 (A): H 9.493 9.493 8.966 0.527 RESID 44 (I): N 116.079 116.079 118.332 -2.253 RESID 44 (I): HA 3.796 3.796 3.585 0.211 RESID 44 (I): C 176.208 176.208 176.935 -0.727 RESID 44 (I): CA 64.532 64.532 64.091 0.441 RESID 44 (I): CB 39.092 39.092 37.802 1.290 RESID 44 (I): H 7.956 7.956 7.998 -0.042 RESID 45 (C): N 116.456 116.456 113.417 3.039 RESID 45 (C): HA 5.024 5.024 4.701 0.323 RESID 45 (C): C 175.747 175.747 175.121 0.626 RESID 45 (C): CA 59.181 59.181 57.454 1.727 RESID 45 (C): CB 32.878 32.878 29.872 3.006 RESID 45 (C): H 7.818 7.818 7.930 -0.112 RESID 46 (R): N 117.125 117.125 120.855 -3.730 RESID 46 (R): HA 4.005 4.005 4.220 -0.215 RESID 46 (R): C 175.539 175.539 174.384 1.155 RESID 46 (R): CA 59.784 59.784 56.990 2.794 RESID 46 (R): CB 26.594 26.594 28.193 -1.599 RESID 46 (R): H 8.511 8.511 7.933 0.578 RESID 47 (N): N 121.377 121.377 115.724 5.653 RESID 47 (N): HA 5.012 5.012 4.971 0.041 RESID 47 (N): C 175.537 175.537 173.377 2.160 RESID 47 (N): CA 49.022 49.022 51.013 -1.991 RESID 47 (N): CB 39.015 39.015 41.968 -2.953 RESID 47 (N): H 8.720 8.720 7.642 1.078 RESID 48 (H): N 122.235 122.235 118.663 3.572 RESID 48 (H): HA 4.499 4.499 4.445 0.054 RESID 48 (H): C 177.722 177.722 176.904 0.818 RESID 48 (H): CA 58.872 58.872 58.169 0.703 RESID 48 (H): CB 30.720 30.720 31.152 -0.433 RESID 48 (H): H 9.226 9.226 8.725 0.501 RESID 49 (I): N 126.643 126.643 124.965 1.678 RESID 49 (I): HA 3.400 3.400 3.623 -0.223 RESID 49 (I): CA 61.488 61.488 63.552 -2.064 RESID 49 (I): CB 38.971 38.971 38.993 -0.022 RESID 49 (I): H 7.991 7.991 7.996 -0.005 RESID 50 (M): HA 4.268 4.268 4.765 -0.497 RESID 50 (M): C 177.236 177.236 174.324 2.912 RESID 50 (M): CA 54.795 54.795 55.014 -0.219 RESID 50 (M): CB 31.357 31.357 32.483 -1.126 RESID 51 (D): N 121.143 121.143 120.619 0.524 RESID 51 (D): HA 5.013 5.013 5.590 -0.577 RESID 51 (D): C 176.770 176.770 174.901 1.869 RESID 51 (D): CA 50.103 50.103 52.215 -2.112 RESID 51 (D): CB 43.285 43.285 44.728 -1.443 RESID 51 (D): H 7.854 7.854 7.982 -0.128 RESID 52 (L): N 119.501 119.501 120.940 -1.439 RESID 52 (L): HA 4.346 4.346 4.278 0.068 RESID 52 (L): C 177.049 177.049 175.860 1.189 RESID 52 (L): CA 55.431 55.431 55.654 -0.223 RESID 52 (L): CB 43.355 43.355 43.068 0.287 RESID 52 (L): H 8.484 8.484 8.617 -0.133 RESID 53 (C): N 120.790 120.790 117.067 3.723 RESID 53 (C): HA 3.846 3.846 4.516 -0.670 RESID 53 (C): C 175.247 175.247 176.704 -1.457 RESID 53 (C): CA 57.831 57.831 58.289 -0.458 RESID 53 (C): CB 31.644 31.644 28.574 3.070 RESID 53 (C): H 8.151 8.151 8.021 0.130 RESID 54 (I): N 116.790 116.790 120.186 -3.396 RESID 54 (I): HA 3.935 3.935 3.715 0.220 RESID 54 (I): C 176.615 176.615 178.128 -1.513 RESID 54 (I): CA 63.906 63.906 65.163 -1.257 RESID 54 (I): CB 39.034 39.034 37.081 1.953 RESID 54 (I): H 6.626 6.626 8.638 -2.012 RESID 55 (E): N 123.451 123.451 119.956 3.495 RESID 55 (E): HA 4.154 4.154 4.157 -0.003 RESID 55 (E): C 179.075 179.075 178.931 0.144 RESID 55 (E): CA 59.781 59.781 59.062 0.719 RESID 55 (E): CB 30.464 30.464 29.372 1.092 RESID 55 (E): H 7.642 7.642 8.500 -0.858 RESID 56 (C): N 124.445 124.445 117.293 7.152 RESID 56 (C): HA 3.988 3.988 4.071 -0.083 RESID 56 (C): C 178.290 178.290 177.052 1.238 RESID 56 (C): CA 64.978 64.978 62.867 2.111 RESID 56 (C): CB 29.652 29.652 25.941 3.711 RESID 56 (C): H 8.676 8.676 8.417 0.259 RESID 57 (Q): N 117.736 117.736 120.306 -2.570 RESID 57 (Q): HA 3.892 3.892 4.048 -0.156 RESID 57 (Q): C 177.428 177.428 177.688 -0.260 RESID 57 (Q): CA 58.872 58.872 58.384 0.488 RESID 57 (Q): CB 28.828 28.828 27.434 1.394 RESID 57 (Q): H 8.419 8.419 7.996 0.423 RESID 58 (A): N 119.578 119.578 122.118 -2.540 RESID 58 (A): HA 4.277 4.277 4.148 0.129 RESID 58 (A): C 178.087 178.087 179.256 -1.169 RESID 58 (A): CA 53.522 53.522 53.252 0.270 RESID 58 (A): CB 19.017 19.017 19.005 0.012 RESID 58 (A): H 7.335 7.335 7.759 -0.424 RESID 59 (N): N 116.209 116.209 117.034 -0.825 RESID 59 (N): HA 4.818 4.818 4.545 0.273 RESID 59 (N): C 175.372 175.372 175.877 -0.505 RESID 59 (N): CA 52.658 52.658 54.420 -1.762 RESID 59 (N): CB 39.109 39.109 39.373 -0.265 RESID 59 (N): H 7.617 7.617 8.158 -0.541 RESID 60 (Q): N 120.078 120.078 116.690 3.388 RESID 60 (Q): HA 4.212 4.212 3.962 0.250 RESID 60 (Q): C 176.218 176.218 174.624 1.594 RESID 60 (Q): CA 57.310 57.310 56.310 1.000 RESID 60 (Q): CB 28.650 28.650 26.467 2.183 RESID 60 (Q): H 8.116 8.116 8.142 -0.026 RESID 61 (A): N 122.298 122.298 124.763 -2.465 RESID 61 (A): HA 4.318 4.318 4.509 -0.191 RESID 61 (A): C 177.964 177.964 177.559 0.405 RESID 61 (A): CA 53.440 53.440 51.215 2.225 RESID 61 (A): CB 18.652 18.652 20.481 -1.829 RESID 61 (A): H 8.345 8.345 8.150 0.195 RESID 62 (S): N 113.232 113.232 116.413 -3.181 RESID 62 (S): HA 4.454 4.454 4.453 0.001 RESID 62 (S): C 174.747 174.747 173.835 0.912 RESID 62 (S): CA 58.197 58.197 58.809 -0.612 RESID 62 (S): CB 63.906 63.906 61.590 2.316 RESID 62 (S): H 8.011 8.011 8.729 -0.718 RESID 63 (A): N 125.573 125.573 128.480 -2.907 RESID 63 (A): HA 4.183 4.183 4.584 -0.401 RESID 63 (A): C 178.091 178.091 175.861 2.230 RESID 63 (A): CA 53.006 53.006 51.848 1.158 RESID 63 (A): CB 18.756 18.756 20.380 -1.624 RESID 63 (A): H 8.323 8.323 7.845 0.478 RESID 64 (T): N 111.006 111.006 112.257 -1.251 RESID 64 (T): HA 4.495 4.495 4.582 -0.087 RESID 64 (T): C 175.346 175.346 175.373 -0.027 RESID 64 (T): CA 61.903 61.903 61.662 0.241 RESID 64 (T): CB 69.903 69.903 69.412 0.491 RESID 64 (T): H 8.071 8.071 8.566 -0.495 RESID 65 (S): N 118.037 118.037 118.611 -0.574 RESID 65 (S): HA 4.524 4.524 4.431 0.093 RESID 65 (S): C 175.131 175.131 175.233 -0.102 RESID 65 (S): CA 59.795 59.795 59.801 -0.006 RESID 65 (S): CB 63.833 63.833 63.708 0.125 RESID 65 (S): H 8.328 8.328 8.797 -0.469 RESID 66 (E): N 121.505 121.505 120.131 1.374 RESID 66 (E): HA 4.314 4.314 4.138 0.176 RESID 66 (E): C 176.394 176.394 175.893 0.501 RESID 66 (E): CA 56.995 56.995 58.527 -1.532 RESID 66 (E): CB 30.310 30.310 29.925 0.384 RESID 66 (E): H 8.368 8.368 8.450 -0.082 RESID 67 (E): N 119.409 119.409 113.685 5.724 RESID 67 (E): HA 4.291 4.291 4.814 -0.523 RESID 67 (E): C 175.079 175.079 175.055 0.024 RESID 67 (E): CA 56.480 56.480 54.267 2.213 RESID 67 (E): CB 29.931 29.931 31.591 -1.660 RESID 67 (E): H 8.074 8.074 8.019 0.055 RESID 68 (C): N 126.937 126.937 123.427 3.510 RESID 68 (C): HA 4.288 4.288 4.966 -0.678 RESID 68 (C): C 174.423 174.423 174.406 0.017 RESID 68 (C): CA 59.809 59.809 59.478 0.331 RESID 68 (C): CB 28.670 28.670 28.290 0.380 RESID 68 (C): H 8.340 8.340 8.741 -0.401 RESID 69 (T): N 116.442 116.442 111.216 5.226 RESID 69 (T): HA 4.891 4.891 4.677 0.214 RESID 69 (T): C 175.561 175.561 173.215 2.346 RESID 69 (T): CA 60.817 60.817 61.082 -0.265 RESID 69 (T): CB 71.654 71.654 71.518 0.136 RESID 69 (T): H 7.497 7.497 8.331 -0.834 RESID 70 (V): N 123.637 123.637 122.955 0.682 RESID 70 (V): HA 4.335 4.335 4.734 -0.399 RESID 70 (V): C 174.368 174.368 173.050 1.318 RESID 70 (V): CA 62.942 62.942 60.751 2.191 RESID 70 (V): CB 33.897 33.897 36.016 -2.119 RESID 70 (V): H 8.862 8.862 8.562 0.300 RESID 71 (A): N 128.540 128.540 128.260 0.280 RESID 71 (A): HA 5.286 5.286 5.202 0.084 RESID 71 (A): C 174.520 174.520 175.574 -1.054 RESID 71 (A): CA 50.772 50.772 50.617 0.155 RESID 71 (A): CB 23.975 23.975 22.985 0.990 RESID 71 (A): H 9.247 9.247 9.189 0.058 RESID 72 (W): N 120.167 120.167 122.209 -2.042 RESID 72 (W): HA 5.420 5.420 5.240 0.180 RESID 72 (W): C 177.182 177.182 176.871 0.311 RESID 72 (W): CA 56.763 56.763 55.370 1.393 RESID 72 (W): CB 32.630 32.630 32.000 0.630 RESID 72 (W): H 9.065 9.065 9.302 -0.237 RESID 73 (G): N 110.755 110.755 108.611 2.144 RESID 73 (G): C 177.914 177.914 175.041 2.873 RESID 73 (G): CA 44.167 44.167 43.326 0.841 RESID 73 (G): H 9.128 9.128 9.433 -0.305 RESID 74 (V): N 122.747 122.747 124.441 -1.694 RESID 74 (V): HA 3.836 3.836 3.703 0.133 RESID 74 (V): C 176.014 176.014 176.382 -0.368 RESID 74 (V): CA 64.993 64.993 65.001 -0.008 RESID 74 (V): CB 31.720 31.720 31.929 -0.209 RESID 74 (V): H 8.299 8.299 8.171 0.128 RESID 75 (C): N 116.720 116.720 114.744 1.976 RESID 75 (C): HA 4.295 4.295 4.478 -0.183 RESID 75 (C): C 174.359 174.359 175.399 -1.040 RESID 75 (C): CA 58.217 58.217 57.675 0.542 RESID 75 (C): CB 29.701 29.701 25.347 4.354 RESID 75 (C): H 7.567 7.567 7.988 -0.421 RESID 76 (N): N 114.522 114.522 118.011 -3.489 RESID 76 (N): HA 4.434 4.434 4.299 0.135 RESID 76 (N): C 173.726 173.726 173.374 0.352 RESID 76 (N): CA 55.652 55.652 54.148 1.504 RESID 76 (N): CB 36.948 36.948 36.525 0.423 RESID 76 (N): H 8.060 8.060 8.141 -0.081 RESID 77 (H): N 117.754 117.754 116.764 0.990 RESID 77 (H): HA 4.717 4.717 4.775 -0.058 RESID 77 (H): C 172.650 172.650 173.398 -0.748 RESID 77 (H): CA 57.826 57.826 54.379 3.447 RESID 77 (H): CB 32.889 32.889 34.148 -1.259 RESID 77 (H): H 7.797 7.797 7.707 0.090 RESID 78 (A): N 122.889 122.889 122.442 0.447 RESID 78 (A): HA 4.949 4.949 5.468 -0.519 RESID 78 (A): C 174.873 174.873 174.956 -0.083 RESID 78 (A): CA 49.529 49.529 51.800 -2.271 RESID 78 (A): CB 20.077 20.077 21.975 -1.898 RESID 78 (A): H 7.811 7.811 8.335 -0.524 RESID 79 (F): N 113.618 113.618 119.854 -6.236 RESID 79 (F): HA 4.699 4.699 4.738 -0.039 RESID 79 (F): C 176.138 176.138 174.642 1.496 RESID 79 (F): CA 55.349 55.349 56.964 -1.615 RESID 79 (F): CB 45.586 45.586 43.448 2.138 RESID 79 (F): H 8.377 8.377 9.134 -0.757 RESID 80 (H): N 118.823 118.823 120.259 -1.436 RESID 80 (H): HA 4.829 4.829 4.853 -0.024 RESID 80 (H): C 177.268 177.268 176.543 0.725 RESID 80 (H): CA 60.949 60.949 56.422 4.527 RESID 80 (H): CB 29.735 29.735 30.706 -0.971 RESID 80 (H): H 8.429 8.429 8.378 0.051 RESID 81 (F): N 129.040 129.040 126.038 3.002 RESID 81 (F): HA 4.339 4.339 4.283 0.056 RESID 81 (F): C 178.911 178.911 176.790 2.121 RESID 81 (F): CA 61.838 61.838 62.292 -0.454 RESID 81 (F): CB 39.056 39.056 39.555 -0.499 RESID 81 (F): H 9.881 9.881 8.705 1.176 RESID 82 (H): N 120.611 120.611 118.838 1.773 RESID 82 (H): HA 4.286 4.286 4.044 0.242 RESID 82 (H): C 177.694 177.694 177.223 0.471 RESID 82 (H): CA 58.904 58.904 59.928 -1.024 RESID 82 (H): CB 32.833 32.833 29.837 2.995 RESID 82 (H): H 10.457 10.457 8.305 2.152 RESID 83 (C): N 117.628 117.628 117.487 0.141 RESID 83 (C): HA 4.154 4.154 4.070 0.084 RESID 83 (C): C 177.768 177.768 177.008 0.760 RESID 83 (C): CA 62.968 62.968 62.206 0.762 RESID 83 (C): CB 28.904 28.904 26.279 2.625 RESID 83 (C): H 6.933 6.933 8.281 -1.348 RESID 84 (I): N 119.139 119.139 120.417 -1.278 RESID 84 (I): HA 3.842 3.842 3.403 0.439 RESID 84 (I): C 175.705 175.705 177.074 -1.369 RESID 84 (I): CA 59.877 59.877 63.534 -3.657 RESID 84 (I): CB 38.077 38.077 37.669 0.408 RESID 84 (I): H 8.290 8.290 8.720 -0.430 RESID 85 (S): N 118.224 118.224 116.431 1.793 RESID 85 (S): HA 3.995 3.995 4.021 -0.026 RESID 85 (S): C 176.097 176.097 176.658 -0.561 RESID 85 (S): CA 62.841 62.841 62.349 0.492 RESID 85 (S): CB 62.009 62.009 62.460 -0.451 RESID 85 (S): H 8.157 8.157 8.205 -0.048 RESID 86 (R): N 120.496 120.496 121.055 -0.559 RESID 86 (R): HA 4.024 4.024 4.063 -0.039 RESID 86 (R): C 179.382 179.382 178.274 1.108 RESID 86 (R): CA 59.865 59.865 58.320 1.545 RESID 86 (R): CB 29.860 29.860 29.638 0.222 RESID 86 (R): H 7.174 7.174 7.529 -0.355 RESID 87 (W): N 123.951 123.951 121.913 2.038 RESID 87 (W): HA 4.159 4.159 4.215 -0.056 RESID 87 (W): C 177.572 177.572 178.108 -0.536 RESID 87 (W): CA 60.924 60.924 60.272 0.652 RESID 87 (W): CB 29.246 29.246 29.391 -0.145 RESID 87 (W): H 7.981 7.981 8.107 -0.126 RESID 88 (L): N 116.707 116.707 117.290 -0.583 RESID 88 (L): HA 4.763 4.763 4.117 0.646 RESID 88 (L): C 178.008 178.008 178.876 -0.868 RESID 88 (L): CA 55.728 55.728 56.894 -1.166 RESID 88 (L): CB 42.196 42.196 41.640 0.556 RESID 88 (L): H 8.246 8.246 8.225 0.021 RESID 89 (K): N 117.240 117.240 116.694 0.546 RESID 89 (K): HA 4.081 4.081 4.085 -0.004 RESID 89 (K): C 178.385 178.385 177.901 0.484 RESID 89 (K): CA 58.911 58.911 58.491 0.420 RESID 89 (K): CB 32.304 32.304 32.220 0.084 RESID 89 (K): H 7.309 7.309 7.626 -0.317 RESID 90 (T): N 106.446 106.446 110.800 -4.354 RESID 90 (T): HA 4.383 4.383 4.219 0.164 RESID 90 (T): C 173.919 173.919 173.929 -0.010 RESID 90 (T): CA 62.069 62.069 61.577 0.492 RESID 90 (T): CB 70.133 70.133 69.850 0.283 RESID 90 (T): H 7.452 7.452 7.491 -0.039 RESID 91 (R): N 121.616 121.616 119.945 1.671 RESID 91 (R): HA 4.405 4.405 4.406 -0.001 RESID 91 (R): C 174.754 174.754 175.225 -0.471 RESID 91 (R): CA 54.833 54.833 53.682 1.151 RESID 91 (R): CB 33.885 33.885 31.668 2.217 RESID 91 (R): H 7.426 7.426 7.704 -0.278 RESID 92 (Q): N 118.161 118.161 119.913 -1.752 RESID 92 (Q): HA 4.708 4.708 4.397 0.311 RESID 92 (Q): C 176.437 176.437 174.715 1.722 RESID 92 (Q): CA 55.783 55.783 56.602 -0.819 RESID 92 (Q): CB 28.958 28.958 29.354 -0.396 RESID 92 (Q): H 8.526 8.526 8.622 -0.096 RESID 93 (V): N 109.557 109.557 111.327 -1.770 RESID 93 (V): HA 5.065 5.065 5.167 -0.102 RESID 93 (V): C 174.806 174.806 175.210 -0.404 RESID 93 (V): CA 58.348 58.348 59.023 -0.675 RESID 93 (V): CB 35.308 35.308 34.971 0.337 RESID 93 (V): H 7.083 7.083 7.137 -0.054 RESID 94 (C): N 123.889 123.889 121.968 1.921 RESID 94 (C): HA 4.504 4.504 4.657 -0.153 RESID 94 (C): CA 56.860 56.860 60.764 -3.904 RESID 94 (C): CB 30.765 30.765 27.018 3.747 RESID 94 (C): H 9.020 9.020 9.212 -0.192 RESID 95 (P): HA 4.080 4.080 4.380 -0.300 RESID 95 (P): C 177.037 177.037 176.361 0.676 RESID 95 (P): CA 63.998 63.998 64.993 -0.995 RESID 95 (P): CB 31.662 31.662 31.093 0.569 RESID 96 (L): N 118.497 118.497 118.401 0.096 RESID 96 (L): HA 4.316 4.316 4.287 0.029 RESID 96 (L): C 177.797 177.797 177.869 -0.072 RESID 96 (L): CA 55.812 55.812 56.639 -0.827 RESID 96 (L): CB 43.074 43.074 41.825 1.250 RESID 96 (L): H 8.798 8.798 7.604 1.194 RESID 97 (D): N 114.958 114.958 117.671 -2.713 RESID 97 (D): HA 4.952 4.952 4.622 0.330 RESID 97 (D): C 175.946 175.946 176.480 -0.534 RESID 97 (D): CA 54.712 54.712 55.066 -0.354 RESID 97 (D): CB 43.183 43.183 40.934 2.249 RESID 97 (D): H 7.396 7.396 8.530 -1.134 RESID 98 (N): N 115.407 115.407 114.570 0.837 RESID 98 (N): HA 4.424 4.424 4.574 -0.150 RESID 98 (N): C 173.934 173.934 174.192 -0.258 RESID 98 (N): CA 55.302 55.302 54.343 0.959 RESID 98 (N): CB 38.996 38.996 37.773 1.223 RESID 98 (N): H 8.332 8.332 8.022 0.310 RESID 99 (R): N 119.005 119.005 118.553 0.452 RESID 99 (R): HA 4.472 4.472 4.621 -0.149 RESID 99 (R): C 176.631 176.631 175.644 0.987 RESID 99 (R): CA 55.821 55.821 54.333 1.488 RESID 99 (R): CB 30.970 30.970 31.948 -0.978 RESID 99 (R): H 8.825 8.825 8.006 0.819 RESID 100 (E): N 122.676 122.676 122.534 0.142 RESID 100 (E): HA 4.150 4.150 4.450 -0.300 RESID 100 (E): C 176.647 176.647 176.197 0.450 RESID 100 (E): CA 58.348 58.348 57.423 0.925 RESID 100 (E): CB 29.734 29.734 29.543 0.191 RESID 100 (E): H 8.869 8.869 8.708 0.161 RESID 101 (W): N 126.288 126.288 130.214 -3.926 RESID 101 (W): HA 4.603 4.603 4.648 -0.045 RESID 101 (W): C 175.786 175.786 175.398 0.388 RESID 101 (W): CA 57.935 57.935 57.806 0.129 RESID 101 (W): CB 29.758 29.758 30.206 -0.448 RESID 101 (W): H 8.437 8.437 7.863 0.574 RESID 102 (E): N 127.912 127.912 123.846 4.066 RESID 102 (E): HA 4.272 4.272 4.382 -0.110 RESID 102 (E): C 174.791 174.791 174.209 0.582 RESID 102 (E): CA 54.724 54.724 54.087 0.637 RESID 102 (E): CB 33.255 33.255 33.628 -0.373 RESID 102 (E): H 7.319 7.319 7.604 -0.285 RESID 103 (F): N 122.445 122.445 122.460 -0.015 RESID 103 (F): HA 4.368 4.368 4.866 -0.498 RESID 103 (F): C 176.419 176.419 176.346 0.073 RESID 103 (F): CA 60.070 60.070 58.422 1.648 RESID 103 (F): CB 39.874 39.874 39.445 0.429 RESID 103 (F): H 8.827 8.827 8.773 0.054 RESID 104 (Q): N 122.896 122.896 127.408 -4.512 RESID 104 (Q): HA 4.286 4.286 4.172 0.114 RESID 104 (Q): C 175.487 175.487 175.518 -0.031 RESID 104 (Q): CA 56.270 56.270 57.971 -1.702 RESID 104 (Q): CB 30.546 30.546 29.909 0.637 RESID 104 (Q): H 9.119 9.119 8.833 0.286 RESID 105 (K): N 121.917 121.917 116.285 5.632 RESID 105 (K): HA 4.436 4.436 4.423 0.013 RESID 105 (K): C 175.219 175.219 174.052 1.167 RESID 105 (K): CA 56.282 56.282 56.026 0.256 RESID 105 (K): CB 33.804 33.804 35.237 -1.433 RESID 105 (K): H 8.308 8.308 7.866 0.442 RESID 106 (Y): N 121.451 121.451 122.352 -0.901 RESID 106 (Y): HA 4.814 4.814 5.078 -0.264 RESID 106 (Y): C 176.017 176.017 175.649 0.368 RESID 106 (Y): CA 57.828 57.828 55.378 2.450 RESID 106 (Y): CB 39.606 39.606 39.273 0.333 RESID 106 (Y): H 8.431 8.431 8.069 0.362 RESID 107 (G): N 110.965 110.965 114.964 -3.999 RESID 107 (G): C 172.723 172.723 173.076 -0.353 RESID 107 (G): CA 45.282 45.282 44.575 0.707 RESID 107 (G): H 8.395 8.395 8.889 -0.494 N HA C CA CB H RESID 36 (D): -6.128 0.139 0.206 1.541 -0.986 0.493 RESID 37 (I): 1.155 0.504 0.936 1.000 0.609 -0.122 RESID 38 (V): 2.927 -0.138 0.127 0.854 -2.343 0.259 RESID 39 (V): 1.167 0.285 -0.623 -1.816 1.251 -0.460 RESID 40 (D): 5.138 -0.142 -0.811 0.107 0.761 -0.001 RESID 41 (N): -1.525 -0.171 1.002 0.141 -1.331 -0.081 RESID 42 (C): 0.679 -0.132 1.472 -0.713 3.498 -0.123 RESID 43 (A): 1.426 -0.301 -0.998 -0.533 0.748 0.527 RESID 44 (I): -2.253 0.211 -0.727 0.441 1.290 -0.042 RESID 45 (C): 3.039 0.323 0.626 1.727 3.006 -0.112 RESID 46 (R): -3.730 -0.215 1.155 2.794 -1.599 0.578 RESID 47 (N): 5.653 0.041 2.160 -1.991 -2.953 1.078 RESID 48 (H): 3.572 0.054 0.818 0.703 -0.433 0.501 RESID 49 (I): 1.678 -0.223 ----- -2.064 -0.022 -0.005 RESID 50 (M): ----- -0.497 2.912 -0.219 -1.126 ----- RESID 51 (D): 0.524 -0.577 1.869 -2.112 -1.443 -0.128 RESID 52 (L): -1.439 0.068 1.189 -0.223 0.287 -0.133 RESID 53 (C): 3.723 -0.670 -1.457 -0.458 3.070 0.130 RESID 54 (I): -3.396 0.220 -1.513 -1.257 1.953 -2.012 RESID 55 (E): 3.495 -0.003 0.144 0.719 1.092 -0.858 RESID 56 (C): 7.152 -0.083 1.238 2.111 3.711 0.259 RESID 57 (Q): -2.570 -0.156 -0.260 0.488 1.394 0.423 RESID 58 (A): -2.540 0.129 -1.169 0.270 0.012 -0.424 RESID 59 (N): -0.825 0.273 -0.505 -1.762 -0.265 -0.541 RESID 60 (Q): 3.388 0.250 1.594 1.000 2.183 -0.026 RESID 61 (A): -2.465 -0.191 0.405 2.225 -1.829 0.195 RESID 62 (S): -3.181 0.001 0.912 -0.612 2.316 -0.718 RESID 63 (A): -2.907 -0.401 2.230 1.158 -1.624 0.478 RESID 64 (T): -1.251 -0.087 -0.027 0.241 0.491 -0.495 RESID 65 (S): -0.574 0.093 -0.102 -0.006 0.125 -0.469 RESID 66 (E): 1.374 0.176 0.501 -1.532 0.384 -0.082 RESID 67 (E): 5.724 -0.523 0.024 2.213 -1.660 0.055 RESID 68 (C): 3.510 -0.678 0.017 0.331 0.380 -0.401 RESID 69 (T): 5.226 0.214 2.346 -0.265 0.136 -0.834 RESID 70 (V): 0.682 -0.399 1.318 2.191 -2.119 0.300 RESID 71 (A): 0.280 0.084 -1.054 0.155 0.990 0.058 RESID 72 (W): -2.042 0.180 0.311 1.393 0.630 -0.237 RESID 73 (G): 2.144 ----- 2.873 0.841 ----- -0.305 RESID 74 (V): -1.694 0.133 -0.368 -0.008 -0.209 0.128 RESID 75 (C): 1.976 -0.183 -1.040 0.542 4.354 -0.421 RESID 76 (N): -3.489 0.135 0.352 1.504 0.423 -0.081 RESID 77 (H): 0.990 -0.058 -0.748 3.447 -1.259 0.090 RESID 78 (A): 0.447 -0.519 -0.083 -2.271 -1.898 -0.524 RESID 79 (F): -6.236 -0.039 1.496 -1.615 2.138 -0.757 RESID 80 (H): -1.436 -0.024 0.725 4.527 -0.971 0.051 RESID 81 (F): 3.002 0.056 2.121 -0.454 -0.499 1.176 RESID 82 (H): 1.773 0.242 0.471 -1.024 2.995 2.152 RESID 83 (C): 0.141 0.084 0.760 0.762 2.625 -1.348 RESID 84 (I): -1.278 0.439 -1.369 -3.657 0.408 -0.430 RESID 85 (S): 1.793 -0.026 -0.561 0.492 -0.451 -0.048 RESID 86 (R): -0.559 -0.039 1.108 1.545 0.222 -0.355 RESID 87 (W): 2.038 -0.056 -0.536 0.652 -0.145 -0.126 RESID 88 (L): -0.583 0.646 -0.868 -1.166 0.556 0.021 RESID 89 (K): 0.546 -0.004 0.484 0.420 0.084 -0.317 RESID 90 (T): -4.354 0.164 -0.010 0.492 0.283 -0.039 RESID 91 (R): 1.671 -0.001 -0.471 1.151 2.217 -0.278 RESID 92 (Q): -1.752 0.311 1.722 -0.819 -0.396 -0.096 RESID 93 (V): -1.770 -0.102 -0.404 -0.675 0.337 -0.054 RESID 94 (C): 1.921 -0.153 ----- -3.904 3.747 -0.192 RESID 95 (P): ----- -0.300 0.676 -0.995 0.569 ----- RESID 96 (L): 0.096 0.029 -0.072 -0.827 1.250 1.194 RESID 97 (D): -2.713 0.330 -0.534 -0.354 2.249 -1.134 RESID 98 (N): 0.837 -0.150 -0.258 0.959 1.223 0.310 RESID 99 (R): 0.452 -0.149 0.987 1.488 -0.978 0.819 RESID 100 (E): 0.142 -0.300 0.450 0.925 0.191 0.161 RESID 101 (W): -3.926 -0.045 0.388 0.129 -0.448 0.574 RESID 102 (E): 4.066 -0.110 0.582 0.637 -0.373 -0.285 RESID 103 (F): -0.015 -0.498 0.073 1.648 0.429 0.054 RESID 104 (Q): -4.512 0.114 -0.031 -1.702 0.637 0.286 RESID 105 (K): 5.632 0.013 1.167 0.256 -1.433 0.442 RESID 106 (Y): -0.901 -0.264 0.368 2.450 0.333 0.362 RESID 107 (G): -3.999 ----- -0.353 0.707 ----- -0.494 DATA CS_STAT_INFO N RMS: 3.042 ppm Count: 71 Average Difference: -0.113 +/- 3.062 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 75 Average Difference: 0.040 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.084 ppm Count: 71 Average Difference: -0.371 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 1.499 ppm Count: 73 Average Difference: -0.196 +/- 1.497 ppm DATA CS_STAT_INFO CB RMS: 1.607 ppm Count: 71 Average Difference: -0.402 +/- 1.567 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 71 Average Difference: 0.046 +/- 0.598 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 35 (W): N 118.681 118.681 122.319 -3.638 RESID 35 (W): HA 4.643 4.643 4.888 -0.245 RESID 35 (W): C 175.833 175.833 175.096 0.737 RESID 35 (W): CA 56.900 56.900 55.588 1.312 RESID 35 (W): CB 29.375 29.375 30.251 -0.876 RESID 35 (W): H 7.831 7.831 8.184 -0.353 RESID 36 (D): N 121.178 121.178 121.268 -0.090 RESID 36 (D): HA 4.574 4.574 4.556 0.018 RESID 36 (D): C 175.821 175.821 176.373 -0.552 RESID 36 (D): CA 54.622 54.622 54.812 -0.190 RESID 36 (D): CB 41.150 41.150 41.180 -0.030 RESID 36 (D): H 8.111 8.111 8.339 -0.228 RESID 37 (I): N 120.177 120.177 118.608 1.569 RESID 37 (I): HA 4.156 4.156 4.417 -0.261 RESID 37 (I): C 175.817 175.817 174.877 0.940 RESID 37 (I): CA 61.638 61.638 59.289 2.349 RESID 37 (I): CB 39.034 39.034 40.747 -1.713 RESID 37 (I): H 7.820 7.820 7.787 0.033 RESID 38 (V): N 124.844 124.844 121.517 3.327 RESID 38 (V): HA 4.160 4.160 4.128 0.032 RESID 38 (V): C 176.102 176.102 176.876 -0.774 RESID 38 (V): CA 62.055 62.055 62.022 0.033 RESID 38 (V): CB 32.764 32.764 32.561 0.203 RESID 38 (V): H 8.203 8.203 8.230 -0.027 RESID 39 (V): N 123.813 123.813 121.451 2.362 RESID 39 (V): HA 4.138 4.138 3.857 0.281 RESID 39 (V): C 174.919 174.919 175.111 -0.192 RESID 39 (V): CA 62.605 62.605 62.159 0.446 RESID 39 (V): CB 32.825 32.825 31.344 1.481 RESID 39 (V): H 8.163 8.163 8.383 -0.220 RESID 40 (D): N 122.074 122.074 118.729 3.345 RESID 40 (D): HA 4.468 4.468 4.556 -0.088 RESID 40 (D): C 174.408 174.408 175.213 -0.805 RESID 40 (D): CA 54.389 54.389 55.519 -1.130 RESID 40 (D): CB 41.155 41.155 41.236 -0.081 RESID 40 (D): H 8.154 8.154 8.235 -0.081 RESID 41 (N): N 115.983 115.983 116.370 -0.387 RESID 41 (N): HA 4.762 4.762 5.107 -0.345 RESID 41 (N): C 174.643 174.643 173.654 0.989 RESID 41 (N): CA 52.326 52.326 52.675 -0.349 RESID 41 (N): CB 40.384 40.384 42.013 -1.629 RESID 41 (N): H 7.901 7.901 7.477 0.424 RESID 42 (C): N 123.612 123.612 122.929 0.683 RESID 42 (C): HA 4.286 4.286 4.438 -0.152 RESID 42 (C): C 176.756 176.756 175.538 1.218 RESID 42 (C): CA 58.800 58.800 58.660 0.140 RESID 42 (C): CB 30.773 30.773 26.654 4.120 RESID 42 (C): H 8.503 8.503 8.456 0.047 RESID 43 (A): N 132.181 132.181 131.334 0.847 RESID 43 (A): HA 4.165 4.165 4.093 0.072 RESID 43 (A): C 177.706 177.706 177.959 -0.253 RESID 43 (A): CA 53.643 53.643 54.364 -0.721 RESID 43 (A): CB 19.411 19.411 18.295 1.116 RESID 43 (A): H 9.493 9.493 8.844 0.649 RESID 44 (I): N 116.079 116.079 115.323 0.756 RESID 44 (I): HA 3.796 3.796 3.795 0.001 RESID 44 (I): C 176.208 176.208 176.969 -0.761 RESID 44 (I): CA 64.532 64.532 63.139 1.393 RESID 44 (I): CB 39.092 39.092 37.956 1.135 RESID 44 (I): H 7.956 7.956 7.627 0.329 RESID 45 (C): N 116.456 116.456 113.973 2.483 RESID 45 (C): HA 5.024 5.024 4.537 0.487 RESID 45 (C): C 175.747 175.747 175.127 0.620 RESID 45 (C): CA 59.181 59.181 57.427 1.754 RESID 45 (C): CB 32.878 32.878 29.501 3.377 RESID 45 (C): H 7.818 7.818 7.607 0.211 RESID 46 (R): N 117.125 117.125 121.718 -4.593 RESID 46 (R): HA 4.005 4.005 4.077 -0.072 RESID 46 (R): C 175.539 175.539 174.308 1.231 RESID 46 (R): CA 59.784 59.784 57.150 2.634 RESID 46 (R): CB 26.594 26.594 27.711 -1.117 RESID 46 (R): H 8.511 8.511 8.080 0.431 RESID 47 (N): N 121.377 121.377 114.849 6.528 RESID 47 (N): HA 5.012 5.012 5.149 -0.137 RESID 47 (N): C 175.537 175.537 173.779 1.758 RESID 47 (N): CA 49.022 49.022 51.785 -2.763 RESID 47 (N): CB 39.015 39.015 41.889 -2.874 RESID 47 (N): H 8.720 8.720 7.825 0.895 RESID 48 (H): N 122.235 122.235 118.591 3.644 RESID 48 (H): HA 4.499 4.499 4.563 -0.064 RESID 48 (H): C 177.722 177.722 176.283 1.439 RESID 48 (H): CA 58.872 58.872 57.606 1.266 RESID 48 (H): CB 30.720 30.720 31.709 -0.989 RESID 48 (H): H 9.226 9.226 8.845 0.381 RESID 49 (I): N 126.643 126.643 123.739 2.904 RESID 49 (I): HA 3.400 3.400 3.631 -0.231 RESID 49 (I): CA 61.488 61.488 63.273 -1.785 RESID 49 (I): CB 38.971 38.971 38.466 0.505 RESID 49 (I): H 7.991 7.991 7.680 0.311 RESID 50 (M): HA 4.268 4.268 4.817 -0.549 RESID 50 (M): C 177.236 177.236 174.485 2.751 RESID 50 (M): CA 54.795 54.795 53.568 1.227 RESID 50 (M): CB 31.357 31.357 31.615 -0.258 RESID 51 (D): N 121.143 121.143 122.948 -1.805 RESID 51 (D): HA 5.013 5.013 5.169 -0.156 RESID 51 (D): C 176.770 176.770 175.179 1.591 RESID 51 (D): CA 50.103 50.103 53.710 -3.607 RESID 51 (D): CB 43.285 43.285 44.038 -0.753 RESID 51 (D): H 7.854 7.854 7.993 -0.139 RESID 52 (L): N 119.501 119.501 121.328 -1.827 RESID 52 (L): HA 4.346 4.346 4.358 -0.012 RESID 52 (L): C 177.049 177.049 176.391 0.658 RESID 52 (L): CA 55.431 55.431 55.370 0.062 RESID 52 (L): CB 43.355 43.355 42.836 0.519 RESID 52 (L): H 8.484 8.484 8.598 -0.114 RESID 53 (C): N 120.790 120.790 117.080 3.710 RESID 53 (C): HA 3.846 3.846 4.723 -0.877 RESID 53 (C): C 175.247 175.247 176.590 -1.343 RESID 53 (C): CA 57.831 57.831 58.081 -0.250 RESID 53 (C): CB 31.644 31.644 28.772 2.872 RESID 53 (C): H 8.151 8.151 8.208 -0.057 RESID 54 (I): N 116.790 116.790 120.016 -3.226 RESID 54 (I): HA 3.935 3.935 3.672 0.263 RESID 54 (I): C 176.615 176.615 177.874 -1.259 RESID 54 (I): CA 63.906 63.906 65.476 -1.570 RESID 54 (I): CB 39.034 39.034 37.200 1.833 RESID 54 (I): H 6.626 6.626 8.726 -2.100 RESID 55 (E): N 123.451 123.451 120.063 3.388 RESID 55 (E): HA 4.154 4.154 4.150 0.004 RESID 55 (E): C 179.075 179.075 178.879 0.196 RESID 55 (E): CA 59.781 59.781 59.065 0.716 RESID 55 (E): CB 30.464 30.464 29.372 1.092 RESID 55 (E): H 7.642 7.642 8.621 -0.979 RESID 56 (C): N 124.445 124.445 117.372 7.073 RESID 56 (C): HA 3.988 3.988 4.048 -0.060 RESID 56 (C): C 178.290 178.290 177.039 1.251 RESID 56 (C): CA 64.978 64.978 62.527 2.451 RESID 56 (C): CB 29.652 29.652 26.001 3.651 RESID 56 (C): H 8.676 8.676 8.353 0.323 RESID 57 (Q): N 117.736 117.736 119.755 -2.019 RESID 57 (Q): HA 3.892 3.892 3.975 -0.083 RESID 57 (Q): C 177.428 177.428 177.836 -0.408 RESID 57 (Q): CA 58.872 58.872 58.525 0.347 RESID 57 (Q): CB 28.828 28.828 27.866 0.961 RESID 57 (Q): H 8.419 8.419 8.083 0.336 RESID 58 (A): N 119.578 119.578 122.006 -2.428 RESID 58 (A): HA 4.277 4.277 4.158 0.119 RESID 58 (A): C 178.087 178.087 179.160 -1.073 RESID 58 (A): CA 53.522 53.522 53.941 -0.419 RESID 58 (A): CB 19.017 19.017 18.477 0.540 RESID 58 (A): H 7.335 7.335 7.758 -0.423 RESID 59 (N): N 116.209 116.209 115.771 0.438 RESID 59 (N): HA 4.818 4.818 4.558 0.260 RESID 59 (N): C 175.372 175.372 175.779 -0.407 RESID 59 (N): CA 52.658 52.658 54.573 -1.915 RESID 59 (N): CB 39.109 39.109 39.207 -0.098 RESID 59 (N): H 7.617 7.617 8.298 -0.681 RESID 60 (Q): N 120.078 120.078 116.555 3.523 RESID 60 (Q): HA 4.212 4.212 3.919 0.293 RESID 60 (Q): C 176.218 176.218 174.054 2.164 RESID 60 (Q): CA 57.310 57.310 55.984 1.326 RESID 60 (Q): CB 28.650 28.650 26.214 2.436 RESID 60 (Q): H 8.116 8.116 7.705 0.411 RESID 61 (A): N 122.298 122.298 123.435 -1.137 RESID 61 (A): HA 4.318 4.318 4.449 -0.131 RESID 61 (A): C 177.964 177.964 177.894 0.070 RESID 61 (A): CA 53.440 53.440 52.144 1.296 RESID 61 (A): CB 18.652 18.652 19.805 -1.153 RESID 61 (A): H 8.345 8.345 7.635 0.710 RESID 62 (S): N 113.232 113.232 118.326 -5.094 RESID 62 (S): HA 4.454 4.454 4.405 0.049 RESID 62 (S): C 174.747 174.747 173.993 0.754 RESID 62 (S): CA 58.197 58.197 58.586 -0.389 RESID 62 (S): CB 63.906 63.906 60.947 2.959 RESID 62 (S): H 8.011 8.011 8.556 -0.545 RESID 63 (A): N 125.573 125.573 126.801 -1.228 RESID 63 (A): HA 4.183 4.183 4.579 -0.396 RESID 63 (A): C 178.091 178.091 175.969 2.122 RESID 63 (A): CA 53.006 53.006 52.006 1.000 RESID 63 (A): CB 18.756 18.756 20.591 -1.835 RESID 63 (A): H 8.323 8.323 7.782 0.541 RESID 64 (T): N 111.006 111.006 115.571 -4.565 RESID 64 (T): HA 4.495 4.495 4.322 0.173 RESID 64 (T): C 175.346 175.346 175.387 -0.041 RESID 64 (T): CA 61.903 61.903 62.983 -1.080 RESID 64 (T): CB 69.903 69.903 69.157 0.746 RESID 64 (T): H 8.071 8.071 8.525 -0.454 RESID 65 (S): N 118.037 118.037 119.851 -1.814 RESID 65 (S): HA 4.524 4.524 4.413 0.111 RESID 65 (S): C 175.131 175.131 175.616 -0.485 RESID 65 (S): CA 59.795 59.795 60.030 -0.235 RESID 65 (S): CB 63.833 63.833 63.594 0.239 RESID 65 (S): H 8.328 8.328 8.549 -0.221 RESID 66 (E): N 121.505 121.505 120.669 0.836 RESID 66 (E): HA 4.314 4.314 4.150 0.164 RESID 66 (E): C 176.394 176.394 175.856 0.538 RESID 66 (E): CA 56.995 56.995 58.696 -1.701 RESID 66 (E): CB 30.310 30.310 30.017 0.293 RESID 66 (E): H 8.368 8.368 8.376 -0.008 RESID 67 (E): N 119.409 119.409 113.402 6.007 RESID 67 (E): HA 4.291 4.291 4.650 -0.359 RESID 67 (E): C 175.079 175.079 175.193 -0.114 RESID 67 (E): CA 56.480 56.480 55.039 1.441 RESID 67 (E): CB 29.931 29.931 30.790 -0.859 RESID 67 (E): H 8.074 8.074 7.867 0.207 RESID 68 (C): N 126.937 126.937 123.600 3.337 RESID 68 (C): HA 4.288 4.288 4.466 -0.178 RESID 68 (C): C 174.423 174.423 174.205 0.218 RESID 68 (C): CA 59.809 59.809 60.503 -0.694 RESID 68 (C): CB 28.670 28.670 27.851 0.819 RESID 68 (C): H 8.340 8.340 8.542 -0.202 RESID 69 (T): N 116.442 116.442 107.852 8.590 RESID 69 (T): HA 4.891 4.891 4.552 0.339 RESID 69 (T): C 175.561 175.561 172.792 2.769 RESID 69 (T): CA 60.817 60.817 61.819 -1.002 RESID 69 (T): CB 71.654 71.654 70.766 0.887 RESID 69 (T): H 7.497 7.497 7.466 0.031 RESID 70 (V): N 123.637 123.637 122.928 0.709 RESID 70 (V): HA 4.335 4.335 4.775 -0.440 RESID 70 (V): C 174.368 174.368 172.942 1.426 RESID 70 (V): CA 62.942 62.942 60.361 2.581 RESID 70 (V): CB 33.897 33.897 35.925 -2.028 RESID 70 (V): H 8.862 8.862 8.341 0.521 RESID 71 (A): N 128.540 128.540 128.138 0.402 RESID 71 (A): HA 5.286 5.286 4.726 0.560 RESID 71 (A): C 174.520 174.520 175.309 -0.789 RESID 71 (A): CA 50.772 50.772 50.661 0.111 RESID 71 (A): CB 23.975 23.975 22.607 1.368 RESID 71 (A): H 9.247 9.247 8.770 0.477 RESID 72 (W): N 120.167 120.167 121.451 -1.284 RESID 72 (W): HA 5.420 5.420 5.124 0.296 RESID 72 (W): C 177.182 177.182 176.661 0.521 RESID 72 (W): CA 56.763 56.763 55.384 1.379 RESID 72 (W): CB 32.630 32.630 31.613 1.017 RESID 72 (W): H 9.065 9.065 8.950 0.115 RESID 73 (G): N 110.755 110.755 107.458 3.297 RESID 73 (G): C 177.914 177.914 174.921 2.993 RESID 73 (G): CA 44.167 44.167 43.343 0.824 RESID 73 (G): H 9.128 9.128 9.292 -0.164 RESID 74 (V): N 122.747 122.747 125.192 -2.445 RESID 74 (V): HA 3.836 3.836 3.717 0.119 RESID 74 (V): C 176.014 176.014 176.696 -0.682 RESID 74 (V): CA 64.993 64.993 65.257 -0.264 RESID 74 (V): CB 31.720 31.720 31.783 -0.063 RESID 74 (V): H 8.299 8.299 8.297 0.002 RESID 75 (C): N 116.720 116.720 116.144 0.576 RESID 75 (C): HA 4.295 4.295 4.388 -0.093 RESID 75 (C): C 174.359 174.359 175.390 -1.031 RESID 75 (C): CA 58.217 58.217 57.800 0.416 RESID 75 (C): CB 29.701 29.701 25.416 4.285 RESID 75 (C): H 7.567 7.567 8.023 -0.456 RESID 76 (N): N 114.522 114.522 119.260 -4.738 RESID 76 (N): HA 4.434 4.434 4.212 0.222 RESID 76 (N): C 173.726 173.726 173.103 0.623 RESID 76 (N): CA 55.652 55.652 54.267 1.385 RESID 76 (N): CB 36.948 36.948 36.028 0.920 RESID 76 (N): H 8.060 8.060 7.948 0.112 RESID 77 (H): N 117.754 117.754 115.686 2.068 RESID 77 (H): HA 4.717 4.717 4.709 0.008 RESID 77 (H): C 172.650 172.650 173.357 -0.707 RESID 77 (H): CA 57.826 57.826 54.345 3.481 RESID 77 (H): CB 32.889 32.889 33.561 -0.672 RESID 77 (H): H 7.797 7.797 7.635 0.162 RESID 78 (A): N 122.889 122.889 122.673 0.216 RESID 78 (A): HA 4.949 4.949 5.185 -0.236 RESID 78 (A): C 174.873 174.873 174.864 0.009 RESID 78 (A): CA 49.529 49.529 51.596 -2.067 RESID 78 (A): CB 20.077 20.077 21.764 -1.687 RESID 78 (A): H 7.811 7.811 8.234 -0.423 RESID 79 (F): N 113.618 113.618 120.376 -6.758 RESID 79 (F): HA 4.699 4.699 4.641 0.058 RESID 79 (F): C 176.138 176.138 174.449 1.689 RESID 79 (F): CA 55.349 55.349 56.795 -1.446 RESID 79 (F): CB 45.586 45.586 43.248 2.337 RESID 79 (F): H 8.377 8.377 8.457 -0.080 RESID 80 (H): N 118.823 118.823 120.135 -1.312 RESID 80 (H): HA 4.829 4.829 4.843 -0.014 RESID 80 (H): C 177.268 177.268 176.503 0.765 RESID 80 (H): CA 60.949 60.949 55.860 5.089 RESID 80 (H): CB 29.735 29.735 30.629 -0.894 RESID 80 (H): H 8.429 8.429 8.267 0.162 RESID 81 (F): N 129.040 129.040 126.231 2.809 RESID 81 (F): HA 4.339 4.339 4.224 0.115 RESID 81 (F): C 178.911 178.911 176.816 2.095 RESID 81 (F): CA 61.838 61.838 62.295 -0.457 RESID 81 (F): CB 39.056 39.056 39.577 -0.521 RESID 81 (F): H 9.881 9.881 8.661 1.220 RESID 82 (H): N 120.611 120.611 119.471 1.140 RESID 82 (H): HA 4.286 4.286 4.080 0.206 RESID 82 (H): C 177.694 177.694 177.197 0.497 RESID 82 (H): CA 58.904 58.904 60.043 -1.139 RESID 82 (H): CB 32.833 32.833 29.954 2.878 RESID 82 (H): H 10.457 10.457 8.156 2.301 RESID 83 (C): N 117.628 117.628 117.097 0.531 RESID 83 (C): HA 4.154 4.154 3.880 0.274 RESID 83 (C): C 177.768 177.768 176.851 0.917 RESID 83 (C): CA 62.968 62.968 63.016 -0.048 RESID 83 (C): CB 28.904 28.904 25.919 2.986 RESID 83 (C): H 6.933 6.933 8.396 -1.463 RESID 84 (I): N 119.139 119.139 120.328 -1.189 RESID 84 (I): HA 3.842 3.842 3.305 0.537 RESID 84 (I): C 175.705 175.705 177.032 -1.327 RESID 84 (I): CA 59.877 59.877 63.476 -3.599 RESID 84 (I): CB 38.077 38.077 37.544 0.533 RESID 84 (I): H 8.290 8.290 8.694 -0.404 RESID 85 (S): N 118.224 118.224 116.404 1.820 RESID 85 (S): HA 3.995 3.995 4.024 -0.029 RESID 85 (S): C 176.097 176.097 176.667 -0.570 RESID 85 (S): CA 62.841 62.841 62.306 0.535 RESID 85 (S): CB 62.009 62.009 62.523 -0.514 RESID 85 (S): H 8.157 8.157 8.081 0.076 RESID 86 (R): N 120.496 120.496 121.310 -0.814 RESID 86 (R): HA 4.024 4.024 4.072 -0.048 RESID 86 (R): C 179.382 179.382 178.161 1.221 RESID 86 (R): CA 59.865 59.865 58.011 1.854 RESID 86 (R): CB 29.860 29.860 29.448 0.412 RESID 86 (R): H 7.174 7.174 7.569 -0.395 RESID 87 (W): N 123.951 123.951 122.054 1.897 RESID 87 (W): HA 4.159 4.159 4.228 -0.069 RESID 87 (W): C 177.572 177.572 177.902 -0.330 RESID 87 (W): CA 60.924 60.924 60.265 0.659 RESID 87 (W): CB 29.246 29.246 29.267 -0.021 RESID 87 (W): H 7.981 7.981 8.303 -0.322 RESID 88 (L): N 116.707 116.707 117.319 -0.612 RESID 88 (L): HA 4.763 4.763 4.394 0.369 RESID 88 (L): C 178.008 178.008 179.115 -1.107 RESID 88 (L): CA 55.728 55.728 56.644 -0.916 RESID 88 (L): CB 42.196 42.196 41.656 0.540 RESID 88 (L): H 8.246 8.246 8.225 0.021 RESID 89 (K): N 117.240 117.240 118.307 -1.067 RESID 89 (K): HA 4.081 4.081 4.050 0.031 RESID 89 (K): C 178.385 178.385 177.725 0.660 RESID 89 (K): CA 58.911 58.911 58.811 0.100 RESID 89 (K): CB 32.304 32.304 32.526 -0.222 RESID 89 (K): H 7.309 7.309 7.623 -0.314 RESID 90 (T): N 106.446 106.446 110.173 -3.727 RESID 90 (T): HA 4.383 4.383 4.273 0.110 RESID 90 (T): C 173.919 173.919 174.027 -0.108 RESID 90 (T): CA 62.069 62.069 61.655 0.414 RESID 90 (T): CB 70.133 70.133 70.060 0.073 RESID 90 (T): H 7.452 7.452 7.500 -0.048 RESID 91 (R): N 121.616 121.616 120.439 1.177 RESID 91 (R): HA 4.405 4.405 4.503 -0.098 RESID 91 (R): C 174.754 174.754 175.545 -0.791 RESID 91 (R): CA 54.833 54.833 53.419 1.414 RESID 91 (R): CB 33.885 33.885 31.545 2.340 RESID 91 (R): H 7.426 7.426 7.995 -0.569 RESID 92 (Q): N 118.161 118.161 121.178 -3.017 RESID 92 (Q): HA 4.708 4.708 4.321 0.387 RESID 92 (Q): C 176.437 176.437 174.852 1.585 RESID 92 (Q): CA 55.783 55.783 57.596 -1.813 RESID 92 (Q): CB 28.958 28.958 29.992 -1.034 RESID 92 (Q): H 8.526 8.526 8.703 -0.176 RESID 93 (V): N 109.557 109.557 111.770 -2.213 RESID 93 (V): HA 5.065 5.065 4.998 0.067 RESID 93 (V): C 174.806 174.806 175.468 -0.662 RESID 93 (V): CA 58.348 58.348 59.244 -0.896 RESID 93 (V): CB 35.308 35.308 34.441 0.867 RESID 93 (V): H 7.083 7.083 7.195 -0.112 RESID 94 (C): N 123.889 123.889 122.956 0.933 RESID 94 (C): HA 4.504 4.504 4.570 -0.066 RESID 94 (C): CA 56.860 56.860 60.971 -4.111 RESID 94 (C): CB 30.765 30.765 26.651 4.114 RESID 94 (C): H 9.020 9.020 9.269 -0.249 RESID 95 (P): HA 4.080 4.080 4.162 -0.082 RESID 95 (P): C 177.037 177.037 177.040 -0.003 RESID 95 (P): CA 63.998 63.998 65.238 -1.240 RESID 95 (P): CB 31.662 31.662 31.163 0.499 RESID 96 (L): N 118.497 118.497 115.106 3.391 RESID 96 (L): HA 4.316 4.316 4.338 -0.022 RESID 96 (L): C 177.797 177.797 177.607 0.190 RESID 96 (L): CA 55.812 55.812 56.479 -0.667 RESID 96 (L): CB 43.074 43.074 42.102 0.972 RESID 96 (L): H 8.798 8.798 7.737 1.061 RESID 97 (D): N 114.958 114.958 116.856 -1.898 RESID 97 (D): HA 4.952 4.952 4.623 0.329 RESID 97 (D): C 175.946 175.946 176.610 -0.664 RESID 97 (D): CA 54.712 54.712 55.718 -1.006 RESID 97 (D): CB 43.183 43.183 41.254 1.929 RESID 97 (D): H 7.396 7.396 8.415 -1.019 RESID 98 (N): N 115.407 115.407 114.718 0.689 RESID 98 (N): HA 4.424 4.424 4.525 -0.101 RESID 98 (N): C 173.934 173.934 174.046 -0.112 RESID 98 (N): CA 55.302 55.302 54.416 0.886 RESID 98 (N): CB 38.996 38.996 37.890 1.106 RESID 98 (N): H 8.332 8.332 8.178 0.154 RESID 99 (R): N 119.005 119.005 118.802 0.203 RESID 99 (R): HA 4.472 4.472 4.635 -0.163 RESID 99 (R): C 176.631 176.631 175.442 1.189 RESID 99 (R): CA 55.821 55.821 54.430 1.391 RESID 99 (R): CB 30.970 30.970 31.997 -1.027 RESID 99 (R): H 8.825 8.825 8.075 0.750 RESID 100 (E): N 122.676 122.676 122.412 0.264 RESID 100 (E): HA 4.150 4.150 4.364 -0.214 RESID 100 (E): C 176.647 176.647 176.057 0.590 RESID 100 (E): CA 58.348 58.348 57.435 0.913 RESID 100 (E): CB 29.734 29.734 30.214 -0.480 RESID 100 (E): H 8.869 8.869 8.703 0.166 RESID 101 (W): N 126.288 126.288 129.810 -3.522 RESID 101 (W): HA 4.603 4.603 4.680 -0.077 RESID 101 (W): C 175.786 175.786 175.155 0.631 RESID 101 (W): CA 57.935 57.935 57.820 0.115 RESID 101 (W): CB 29.758 29.758 30.279 -0.521 RESID 101 (W): H 8.437 8.437 8.307 0.130 RESID 102 (E): N 127.912 127.912 125.085 2.827 RESID 102 (E): HA 4.272 4.272 4.302 -0.030 RESID 102 (E): C 174.791 174.791 174.847 -0.056 RESID 102 (E): CA 54.724 54.724 54.076 0.648 RESID 102 (E): CB 33.255 33.255 32.749 0.506 RESID 102 (E): H 7.319 7.319 7.521 -0.202 RESID 103 (F): N 122.445 122.445 123.836 -1.391 RESID 103 (F): HA 4.368 4.368 4.436 -0.068 RESID 103 (F): C 176.419 176.419 175.700 0.719 RESID 103 (F): CA 60.070 60.070 59.853 0.216 RESID 103 (F): CB 39.874 39.874 39.440 0.434 RESID 103 (F): H 8.827 8.827 8.826 0.001 RESID 104 (Q): N 122.896 122.896 126.216 -3.320 RESID 104 (Q): HA 4.286 4.286 4.566 -0.280 RESID 104 (Q): C 175.487 175.487 174.870 0.617 RESID 104 (Q): CA 56.270 56.270 56.537 -0.267 RESID 104 (Q): CB 30.546 30.546 30.914 -0.368 RESID 104 (Q): H 9.119 9.119 8.927 0.192 RESID 105 (K): N 121.917 121.917 117.011 4.906 RESID 105 (K): HA 4.436 4.436 4.554 -0.118 RESID 105 (K): C 175.219 175.219 174.681 0.538 RESID 105 (K): CA 56.282 56.282 55.715 0.567 RESID 105 (K): CB 33.804 33.804 35.257 -1.453 RESID 105 (K): H 8.308 8.308 7.827 0.481 RESID 106 (Y): N 121.451 121.451 119.668 1.783 RESID 106 (Y): HA 4.814 4.814 4.439 0.375 RESID 106 (Y): C 176.017 176.017 176.882 -0.865 RESID 106 (Y): CA 57.828 57.828 59.563 -1.735 RESID 106 (Y): CB 39.606 39.606 39.260 0.346 RESID 106 (Y): H 8.431 8.431 8.544 -0.113 RESID 107 (G): N 110.965 110.965 107.422 3.543 RESID 107 (G): C 172.723 172.723 173.172 -0.449 RESID 107 (G): CA 45.282 45.282 44.703 0.579 RESID 107 (G): H 8.395 8.395 8.030 0.365 N HA C CA CB H RESID 36 (D): -0.090 0.018 -0.552 -0.190 -0.030 -0.228 RESID 37 (I): 1.569 -0.261 0.940 2.349 -1.713 0.033 RESID 38 (V): 3.327 0.032 -0.774 0.033 0.203 -0.027 RESID 39 (V): 2.362 0.281 -0.192 0.446 1.481 -0.220 RESID 40 (D): 3.345 -0.088 -0.805 -1.130 -0.081 -0.081 RESID 41 (N): -0.387 -0.345 0.989 -0.349 -1.629 0.424 RESID 42 (C): 0.683 -0.152 1.218 0.140 4.120 0.047 RESID 43 (A): 0.847 0.072 -0.253 -0.721 1.116 0.649 RESID 44 (I): 0.756 0.001 -0.761 1.393 1.135 0.329 RESID 45 (C): 2.483 0.487 0.620 1.754 3.377 0.211 RESID 46 (R): -4.593 -0.072 1.231 2.634 -1.117 0.431 RESID 47 (N): 6.528 -0.137 1.758 -2.763 -2.874 0.895 RESID 48 (H): 3.644 -0.064 1.439 1.266 -0.989 0.381 RESID 49 (I): 2.904 -0.231 ----- -1.785 0.505 0.311 RESID 50 (M): ----- -0.549 2.751 1.227 -0.258 ----- RESID 51 (D): -1.805 -0.156 1.591 -3.607 -0.753 -0.139 RESID 52 (L): -1.827 -0.012 0.658 0.062 0.519 -0.114 RESID 53 (C): 3.710 -0.877 -1.343 -0.250 2.872 -0.057 RESID 54 (I): -3.226 0.263 -1.259 -1.570 1.833 -2.100 RESID 55 (E): 3.388 0.004 0.196 0.716 1.092 -0.979 RESID 56 (C): 7.073 -0.060 1.251 2.451 3.651 0.323 RESID 57 (Q): -2.019 -0.083 -0.408 0.347 0.961 0.336 RESID 58 (A): -2.428 0.119 -1.073 -0.419 0.540 -0.423 RESID 59 (N): 0.438 0.260 -0.407 -1.915 -0.098 -0.681 RESID 60 (Q): 3.523 0.293 2.164 1.326 2.436 0.411 RESID 61 (A): -1.137 -0.131 0.070 1.296 -1.153 0.710 RESID 62 (S): -5.094 0.049 0.754 -0.389 2.959 -0.545 RESID 63 (A): -1.228 -0.396 2.122 1.000 -1.835 0.541 RESID 64 (T): -4.565 0.173 -0.041 -1.080 0.746 -0.454 RESID 65 (S): -1.814 0.111 -0.485 -0.235 0.239 -0.221 RESID 66 (E): 0.836 0.164 0.538 -1.701 0.293 -0.008 RESID 67 (E): 6.007 -0.359 -0.114 1.441 -0.859 0.207 RESID 68 (C): 3.337 -0.178 0.218 -0.694 0.819 -0.202 RESID 69 (T): 8.590 0.339 2.769 -1.002 0.887 0.031 RESID 70 (V): 0.709 -0.440 1.426 2.581 -2.028 0.521 RESID 71 (A): 0.402 0.560 -0.789 0.111 1.368 0.477 RESID 72 (W): -1.284 0.296 0.521 1.379 1.017 0.115 RESID 73 (G): 3.297 ----- 2.993 0.824 ----- -0.164 RESID 74 (V): -2.445 0.119 -0.682 -0.264 -0.063 0.002 RESID 75 (C): 0.576 -0.093 -1.031 0.416 4.285 -0.456 RESID 76 (N): -4.738 0.222 0.623 1.385 0.920 0.112 RESID 77 (H): 2.068 0.008 -0.707 3.481 -0.672 0.162 RESID 78 (A): 0.216 -0.236 0.009 -2.067 -1.687 -0.423 RESID 79 (F): -6.758 0.058 1.689 -1.446 2.337 -0.080 RESID 80 (H): -1.312 -0.014 0.765 5.089 -0.894 0.162 RESID 81 (F): 2.809 0.115 2.095 -0.457 -0.521 1.220 RESID 82 (H): 1.140 0.206 0.497 -1.139 2.878 2.301 RESID 83 (C): 0.531 0.274 0.917 -0.048 2.986 -1.463 RESID 84 (I): -1.189 0.537 -1.327 -3.599 0.533 -0.404 RESID 85 (S): 1.820 -0.029 -0.570 0.535 -0.514 0.076 RESID 86 (R): -0.814 -0.048 1.221 1.854 0.412 -0.395 RESID 87 (W): 1.897 -0.069 -0.330 0.659 -0.021 -0.322 RESID 88 (L): -0.612 0.369 -1.107 -0.916 0.540 0.021 RESID 89 (K): -1.067 0.031 0.660 0.100 -0.222 -0.314 RESID 90 (T): -3.727 0.110 -0.108 0.414 0.073 -0.048 RESID 91 (R): 1.177 -0.098 -0.791 1.414 2.340 -0.569 RESID 92 (Q): -3.017 0.387 1.585 -1.813 -1.034 -0.176 RESID 93 (V): -2.213 0.067 -0.662 -0.896 0.867 -0.112 RESID 94 (C): 0.933 -0.066 ----- -4.111 4.114 -0.249 RESID 95 (P): ----- -0.082 -0.003 -1.240 0.499 ----- RESID 96 (L): 3.391 -0.022 0.190 -0.667 0.972 1.061 RESID 97 (D): -1.898 0.329 -0.664 -1.006 1.929 -1.019 RESID 98 (N): 0.689 -0.101 -0.112 0.886 1.106 0.154 RESID 99 (R): 0.203 -0.163 1.189 1.391 -1.027 0.750 RESID 100 (E): 0.264 -0.214 0.590 0.913 -0.480 0.166 RESID 101 (W): -3.522 -0.077 0.631 0.115 -0.521 0.130 RESID 102 (E): 2.827 -0.030 -0.056 0.648 0.506 -0.202 RESID 103 (F): -1.391 -0.068 0.719 0.216 0.434 0.001 RESID 104 (Q): -3.320 -0.280 0.617 -0.267 -0.368 0.192 RESID 105 (K): 4.906 -0.118 0.538 0.567 -1.453 0.481 RESID 106 (Y): 1.783 0.375 -0.865 -1.735 0.346 -0.113 RESID 107 (G): 3.543 ----- -0.449 0.579 ----- 0.365 DATA CS_STAT_INFO N RMS: 3.047 ppm Count: 71 Average Difference: -0.386 +/- 3.044 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 75 Average Difference: -0.004 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 71 Average Difference: -0.349 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.582 ppm Count: 73 Average Difference: -0.072 +/- 1.592 ppm DATA CS_STAT_INFO CB RMS: 1.635 ppm Count: 71 Average Difference: -0.514 +/- 1.563 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 71 Average Difference: -0.020 +/- 0.588 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 35 (W): N 118.681 118.681 123.168 -4.487 RESID 35 (W): HA 4.643 4.643 4.823 -0.180 RESID 35 (W): C 175.833 175.833 174.603 1.230 RESID 35 (W): CA 56.900 56.900 56.898 0.002 RESID 35 (W): CB 29.375 29.375 30.125 -0.750 RESID 35 (W): H 7.831 7.831 8.571 -0.740 RESID 36 (D): N 121.178 121.178 127.865 -6.687 RESID 36 (D): HA 4.574 4.574 4.708 -0.134 RESID 36 (D): C 175.821 175.821 175.184 0.637 RESID 36 (D): CA 54.622 54.622 52.906 1.716 RESID 36 (D): CB 41.150 41.150 44.253 -3.103 RESID 36 (D): H 8.111 8.111 7.942 0.169 RESID 37 (I): N 120.177 120.177 117.351 2.826 RESID 37 (I): HA 4.156 4.156 4.096 0.060 RESID 37 (I): C 175.817 175.817 175.063 0.754 RESID 37 (I): CA 61.638 61.638 60.983 0.655 RESID 37 (I): CB 39.034 39.034 38.153 0.881 RESID 37 (I): H 7.820 7.820 8.054 -0.234 RESID 38 (V): N 124.844 124.844 122.807 2.037 RESID 38 (V): HA 4.160 4.160 4.005 0.155 RESID 38 (V): C 176.102 176.102 175.704 0.398 RESID 38 (V): CA 62.055 62.055 62.452 -0.397 RESID 38 (V): CB 32.764 32.764 32.619 0.145 RESID 38 (V): H 8.203 8.203 8.262 -0.059 RESID 39 (V): N 123.813 123.813 118.923 4.890 RESID 39 (V): HA 4.138 4.138 4.111 0.027 RESID 39 (V): C 174.919 174.919 175.794 -0.875 RESID 39 (V): CA 62.605 62.605 60.954 1.651 RESID 39 (V): CB 32.825 32.825 32.591 0.234 RESID 39 (V): H 8.163 8.163 8.140 0.023 RESID 40 (D): N 122.074 122.074 116.516 5.558 RESID 40 (D): HA 4.468 4.468 4.395 0.073 RESID 40 (D): C 174.408 174.408 175.340 -0.932 RESID 40 (D): CA 54.389 54.389 53.776 0.613 RESID 40 (D): CB 41.155 41.155 41.186 -0.031 RESID 40 (D): H 8.154 8.154 8.276 -0.122 RESID 41 (N): N 115.983 115.983 116.634 -0.651 RESID 41 (N): HA 4.762 4.762 4.951 -0.189 RESID 41 (N): C 174.643 174.643 173.825 0.818 RESID 41 (N): CA 52.326 52.326 52.242 0.084 RESID 41 (N): CB 40.384 40.384 41.868 -1.484 RESID 41 (N): H 7.901 7.901 7.371 0.530 RESID 42 (C): N 123.612 123.612 123.020 0.592 RESID 42 (C): HA 4.286 4.286 4.596 -0.310 RESID 42 (C): C 176.756 176.756 175.662 1.094 RESID 42 (C): CA 58.800 58.800 58.619 0.181 RESID 42 (C): CB 30.773 30.773 26.789 3.984 RESID 42 (C): H 8.503 8.503 8.760 -0.257 RESID 43 (A): N 132.181 132.181 132.132 0.049 RESID 43 (A): HA 4.165 4.165 4.170 -0.005 RESID 43 (A): C 177.706 177.706 178.628 -0.922 RESID 43 (A): CA 53.643 53.643 54.318 -0.675 RESID 43 (A): CB 19.411 19.411 18.561 0.849 RESID 43 (A): H 9.493 9.493 9.000 0.493 RESID 44 (I): N 116.079 116.079 117.531 -1.452 RESID 44 (I): HA 3.796 3.796 3.511 0.285 RESID 44 (I): C 176.208 176.208 176.843 -0.635 RESID 44 (I): CA 64.532 64.532 64.282 0.250 RESID 44 (I): CB 39.092 39.092 37.919 1.173 RESID 44 (I): H 7.956 7.956 7.830 0.126 RESID 45 (C): N 116.456 116.456 112.865 3.591 RESID 45 (C): HA 5.024 5.024 4.742 0.281 RESID 45 (C): C 175.747 175.747 175.256 0.491 RESID 45 (C): CA 59.181 59.181 57.619 1.562 RESID 45 (C): CB 32.878 32.878 28.867 4.011 RESID 45 (C): H 7.818 7.818 7.643 0.175 RESID 46 (R): N 117.125 117.125 117.711 -0.586 RESID 46 (R): HA 4.005 4.005 4.126 -0.121 RESID 46 (R): C 175.539 175.539 175.030 0.509 RESID 46 (R): CA 59.784 59.784 56.484 3.300 RESID 46 (R): CB 26.594 26.594 26.786 -0.192 RESID 46 (R): H 8.511 8.511 8.551 -0.040 RESID 47 (N): N 121.377 121.377 117.034 4.343 RESID 47 (N): HA 5.012 5.012 5.023 -0.011 RESID 47 (N): C 175.537 175.537 173.974 1.563 RESID 47 (N): CA 49.022 49.022 52.214 -3.192 RESID 47 (N): CB 39.015 39.015 40.398 -1.383 RESID 47 (N): H 8.720 8.720 7.605 1.115 RESID 48 (H): N 122.235 122.235 118.284 3.951 RESID 48 (H): HA 4.499 4.499 4.769 -0.270 RESID 48 (H): C 177.722 177.722 176.116 1.606 RESID 48 (H): CA 58.872 58.872 57.068 1.804 RESID 48 (H): CB 30.720 30.720 31.403 -0.683 RESID 48 (H): H 9.226 9.226 8.726 0.500 RESID 49 (I): N 126.643 126.643 122.087 4.556 RESID 49 (I): HA 3.400 3.400 3.600 -0.200 RESID 49 (I): CA 61.488 61.488 62.345 -0.857 RESID 49 (I): CB 38.971 38.971 38.949 0.022 RESID 49 (I): H 7.991 7.991 7.692 0.299 RESID 50 (M): HA 4.268 4.268 4.681 -0.413 RESID 50 (M): C 177.236 177.236 174.560 2.676 RESID 50 (M): CA 54.795 54.795 54.659 0.136 RESID 50 (M): CB 31.357 31.357 32.445 -1.088 RESID 51 (D): N 121.143 121.143 123.644 -2.501 RESID 51 (D): HA 5.013 5.013 5.119 -0.106 RESID 51 (D): C 176.770 176.770 174.657 2.113 RESID 51 (D): CA 50.103 50.103 53.655 -3.552 RESID 51 (D): CB 43.285 43.285 43.841 -0.556 RESID 51 (D): H 7.854 7.854 8.124 -0.270 RESID 52 (L): N 119.501 119.501 121.591 -2.090 RESID 52 (L): HA 4.346 4.346 4.404 -0.058 RESID 52 (L): C 177.049 177.049 176.493 0.556 RESID 52 (L): CA 55.431 55.431 55.495 -0.064 RESID 52 (L): CB 43.355 43.355 42.577 0.778 RESID 52 (L): H 8.484 8.484 8.521 -0.036 RESID 53 (C): N 120.790 120.790 117.831 2.959 RESID 53 (C): HA 3.846 3.846 4.511 -0.665 RESID 53 (C): C 175.247 175.247 176.590 -1.343 RESID 53 (C): CA 57.831 57.831 58.546 -0.715 RESID 53 (C): CB 31.644 31.644 28.252 3.392 RESID 53 (C): H 8.151 8.151 8.092 0.059 RESID 54 (I): N 116.790 116.790 120.129 -3.339 RESID 54 (I): HA 3.935 3.935 3.741 0.194 RESID 54 (I): C 176.615 176.615 178.266 -1.651 RESID 54 (I): CA 63.906 63.906 64.676 -0.770 RESID 54 (I): CB 39.034 39.034 37.243 1.791 RESID 54 (I): H 6.626 6.626 8.588 -1.962 RESID 55 (E): N 123.451 123.451 119.741 3.710 RESID 55 (E): HA 4.154 4.154 4.096 0.058 RESID 55 (E): C 179.075 179.075 178.326 0.749 RESID 55 (E): CA 59.781 59.781 58.779 1.002 RESID 55 (E): CB 30.464 30.464 29.413 1.051 RESID 55 (E): H 7.642 7.642 8.420 -0.778 RESID 56 (C): N 124.445 124.445 116.975 7.470 RESID 56 (C): HA 3.988 3.988 4.082 -0.094 RESID 56 (C): C 178.290 178.290 177.022 1.268 RESID 56 (C): CA 64.978 64.978 62.777 2.201 RESID 56 (C): CB 29.652 29.652 26.054 3.598 RESID 56 (C): H 8.676 8.676 8.247 0.429 RESID 57 (Q): N 117.736 117.736 121.235 -3.499 RESID 57 (Q): HA 3.892 3.892 4.026 -0.134 RESID 57 (Q): C 177.428 177.428 177.408 0.020 RESID 57 (Q): CA 58.872 58.872 58.575 0.297 RESID 57 (Q): CB 28.828 28.828 27.360 1.468 RESID 57 (Q): H 8.419 8.419 8.009 0.410 RESID 58 (A): N 119.578 119.578 120.987 -1.409 RESID 58 (A): HA 4.277 4.277 4.078 0.199 RESID 58 (A): C 178.087 178.087 179.224 -1.137 RESID 58 (A): CA 53.522 53.522 53.409 0.113 RESID 58 (A): CB 19.017 19.017 18.711 0.306 RESID 58 (A): H 7.335 7.335 7.586 -0.251 RESID 59 (N): N 116.209 116.209 116.949 -0.740 RESID 59 (N): HA 4.818 4.818 4.552 0.266 RESID 59 (N): C 175.372 175.372 175.711 -0.339 RESID 59 (N): CA 52.658 52.658 54.227 -1.569 RESID 59 (N): CB 39.109 39.109 39.246 -0.137 RESID 59 (N): H 7.617 7.617 8.040 -0.423 RESID 60 (Q): N 120.078 120.078 116.425 3.653 RESID 60 (Q): HA 4.212 4.212 3.933 0.279 RESID 60 (Q): C 176.218 176.218 174.469 1.749 RESID 60 (Q): CA 57.310 57.310 56.529 0.781 RESID 60 (Q): CB 28.650 28.650 26.111 2.539 RESID 60 (Q): H 8.116 8.116 8.021 0.095 RESID 61 (A): N 122.298 122.298 125.226 -2.928 RESID 61 (A): HA 4.318 4.318 4.476 -0.158 RESID 61 (A): C 177.964 177.964 177.496 0.468 RESID 61 (A): CA 53.440 53.440 50.524 2.916 RESID 61 (A): CB 18.652 18.652 20.832 -2.180 RESID 61 (A): H 8.345 8.345 8.266 0.079 RESID 62 (S): N 113.232 113.232 116.777 -3.545 RESID 62 (S): HA 4.454 4.454 4.366 0.088 RESID 62 (S): C 174.747 174.747 172.988 1.759 RESID 62 (S): CA 58.197 58.197 59.441 -1.244 RESID 62 (S): CB 63.906 63.906 61.508 2.398 RESID 62 (S): H 8.011 8.011 8.394 -0.383 RESID 63 (A): N 125.573 125.573 125.365 0.208 RESID 63 (A): HA 4.183 4.183 4.595 -0.412 RESID 63 (A): C 178.091 178.091 175.896 2.195 RESID 63 (A): CA 53.006 53.006 51.708 1.298 RESID 63 (A): CB 18.756 18.756 22.393 -3.637 RESID 63 (A): H 8.323 8.323 8.227 0.096 RESID 64 (T): N 111.006 111.006 116.683 -5.677 RESID 64 (T): HA 4.495 4.495 4.459 0.036 RESID 64 (T): C 175.346 175.346 175.391 -0.045 RESID 64 (T): CA 61.903 61.903 62.064 -0.161 RESID 64 (T): CB 69.903 69.903 69.329 0.574 RESID 64 (T): H 8.071 8.071 8.653 -0.582 RESID 65 (S): N 118.037 118.037 120.540 -2.503 RESID 65 (S): HA 4.524 4.524 4.382 0.142 RESID 65 (S): C 175.131 175.131 176.279 -1.148 RESID 65 (S): CA 59.795 59.795 60.960 -1.165 RESID 65 (S): CB 63.833 63.833 63.388 0.445 RESID 65 (S): H 8.328 8.328 8.697 -0.369 RESID 66 (E): N 121.505 121.505 120.645 0.860 RESID 66 (E): HA 4.314 4.314 4.170 0.144 RESID 66 (E): C 176.394 176.394 176.511 -0.117 RESID 66 (E): CA 56.995 56.995 58.692 -1.697 RESID 66 (E): CB 30.310 30.310 30.101 0.209 RESID 66 (E): H 8.368 8.368 8.545 -0.177 RESID 67 (E): N 119.409 119.409 113.838 5.571 RESID 67 (E): HA 4.291 4.291 4.732 -0.441 RESID 67 (E): C 175.079 175.079 174.687 0.392 RESID 67 (E): CA 56.480 56.480 54.505 1.975 RESID 67 (E): CB 29.931 29.931 30.136 -0.205 RESID 67 (E): H 8.074 8.074 7.940 0.134 RESID 68 (C): N 126.937 126.937 123.397 3.540 RESID 68 (C): HA 4.288 4.288 4.725 -0.437 RESID 68 (C): C 174.423 174.423 174.383 0.040 RESID 68 (C): CA 59.809 59.809 60.177 -0.368 RESID 68 (C): CB 28.670 28.670 28.301 0.369 RESID 68 (C): H 8.340 8.340 8.290 0.050 RESID 69 (T): N 116.442 116.442 112.071 4.371 RESID 69 (T): HA 4.891 4.891 4.634 0.257 RESID 69 (T): C 175.561 175.561 172.859 2.702 RESID 69 (T): CA 60.817 60.817 61.565 -0.748 RESID 69 (T): CB 71.654 71.654 71.485 0.169 RESID 69 (T): H 7.497 7.497 8.158 -0.661 RESID 70 (V): N 123.637 123.637 123.918 -0.281 RESID 70 (V): HA 4.335 4.335 4.705 -0.370 RESID 70 (V): C 174.368 174.368 173.068 1.300 RESID 70 (V): CA 62.942 62.942 60.859 2.083 RESID 70 (V): CB 33.897 33.897 36.097 -2.200 RESID 70 (V): H 8.862 8.862 8.363 0.499 RESID 71 (A): N 128.540 128.540 127.016 1.524 RESID 71 (A): HA 5.286 5.286 5.080 0.206 RESID 71 (A): C 174.520 174.520 175.433 -0.913 RESID 71 (A): CA 50.772 50.772 50.579 0.193 RESID 71 (A): CB 23.975 23.975 22.808 1.167 RESID 71 (A): H 9.247 9.247 8.938 0.309 RESID 72 (W): N 120.167 120.167 122.260 -2.093 RESID 72 (W): HA 5.420 5.420 5.260 0.160 RESID 72 (W): C 177.182 177.182 176.758 0.424 RESID 72 (W): CA 56.763 56.763 55.380 1.383 RESID 72 (W): CB 32.630 32.630 31.945 0.685 RESID 72 (W): H 9.065 9.065 8.866 0.199 RESID 73 (G): N 110.755 110.755 108.359 2.396 RESID 73 (G): C 177.914 177.914 174.784 3.130 RESID 73 (G): CA 44.167 44.167 43.422 0.745 RESID 73 (G): H 9.128 9.128 9.552 -0.424 RESID 74 (V): N 122.747 122.747 125.414 -2.667 RESID 74 (V): HA 3.836 3.836 4.045 -0.209 RESID 74 (V): C 176.014 176.014 176.886 -0.872 RESID 74 (V): CA 64.993 64.993 65.196 -0.203 RESID 74 (V): CB 31.720 31.720 31.951 -0.231 RESID 74 (V): H 8.299 8.299 8.445 -0.146 RESID 75 (C): N 116.720 116.720 119.213 -2.493 RESID 75 (C): HA 4.295 4.295 4.392 -0.097 RESID 75 (C): C 174.359 174.359 174.429 -0.070 RESID 75 (C): CA 58.217 58.217 59.006 -0.789 RESID 75 (C): CB 29.701 29.701 24.974 4.727 RESID 75 (C): H 7.567 7.567 8.131 -0.564 RESID 76 (N): N 114.522 114.522 118.968 -4.446 RESID 76 (N): HA 4.434 4.434 4.291 0.143 RESID 76 (N): C 173.726 173.726 173.386 0.340 RESID 76 (N): CA 55.652 55.652 54.224 1.429 RESID 76 (N): CB 36.948 36.948 36.745 0.203 RESID 76 (N): H 8.060 8.060 8.011 0.049 RESID 77 (H): N 117.754 117.754 116.628 1.126 RESID 77 (H): HA 4.717 4.717 4.695 0.022 RESID 77 (H): C 172.650 172.650 173.067 -0.417 RESID 77 (H): CA 57.826 57.826 54.528 3.298 RESID 77 (H): CB 32.889 32.889 34.244 -1.355 RESID 77 (H): H 7.797 7.797 7.636 0.161 RESID 78 (A): N 122.889 122.889 123.355 -0.466 RESID 78 (A): HA 4.949 4.949 5.372 -0.423 RESID 78 (A): C 174.873 174.873 174.749 0.124 RESID 78 (A): CA 49.529 49.529 51.344 -1.815 RESID 78 (A): CB 20.077 20.077 21.841 -1.764 RESID 78 (A): H 7.811 7.811 8.286 -0.475 RESID 79 (F): N 113.618 113.618 119.718 -6.100 RESID 79 (F): HA 4.699 4.699 4.741 -0.042 RESID 79 (F): C 176.138 176.138 174.633 1.505 RESID 79 (F): CA 55.349 55.349 56.967 -1.617 RESID 79 (F): CB 45.586 45.586 43.338 2.248 RESID 79 (F): H 8.377 8.377 8.869 -0.492 RESID 80 (H): N 118.823 118.823 120.353 -1.530 RESID 80 (H): HA 4.829 4.829 4.816 0.013 RESID 80 (H): C 177.268 177.268 176.588 0.680 RESID 80 (H): CA 60.949 60.949 56.086 4.863 RESID 80 (H): CB 29.735 29.735 30.875 -1.140 RESID 80 (H): H 8.429 8.429 8.484 -0.055 RESID 81 (F): N 129.040 129.040 126.322 2.718 RESID 81 (F): HA 4.339 4.339 4.202 0.137 RESID 81 (F): C 178.911 178.911 176.906 2.005 RESID 81 (F): CA 61.838 61.838 62.213 -0.375 RESID 81 (F): CB 39.056 39.056 39.313 -0.257 RESID 81 (F): H 9.881 9.881 8.521 1.360 RESID 82 (H): N 120.611 120.611 118.948 1.663 RESID 82 (H): HA 4.286 4.286 3.989 0.297 RESID 82 (H): C 177.694 177.694 176.873 0.821 RESID 82 (H): CA 58.904 58.904 59.874 -0.970 RESID 82 (H): CB 32.833 32.833 29.696 3.137 RESID 82 (H): H 10.457 10.457 8.098 2.359 RESID 83 (C): N 117.628 117.628 117.033 0.595 RESID 83 (C): HA 4.154 4.154 4.165 -0.011 RESID 83 (C): C 177.768 177.768 176.660 1.108 RESID 83 (C): CA 62.968 62.968 62.555 0.413 RESID 83 (C): CB 28.904 28.904 26.136 2.768 RESID 83 (C): H 6.933 6.933 8.374 -1.441 RESID 84 (I): N 119.139 119.139 120.682 -1.543 RESID 84 (I): HA 3.842 3.842 3.461 0.381 RESID 84 (I): C 175.705 175.705 176.995 -1.290 RESID 84 (I): CA 59.877 59.877 63.447 -3.570 RESID 84 (I): CB 38.077 38.077 37.703 0.374 RESID 84 (I): H 8.290 8.290 8.802 -0.512 RESID 85 (S): N 118.224 118.224 116.162 2.062 RESID 85 (S): HA 3.995 3.995 3.898 0.097 RESID 85 (S): C 176.097 176.097 176.382 -0.285 RESID 85 (S): CA 62.841 62.841 62.330 0.511 RESID 85 (S): CB 62.009 62.009 62.248 -0.239 RESID 85 (S): H 8.157 8.157 8.201 -0.044 RESID 86 (R): N 120.496 120.496 122.076 -1.580 RESID 86 (R): HA 4.024 4.024 3.991 0.033 RESID 86 (R): C 179.382 179.382 178.145 1.237 RESID 86 (R): CA 59.865 59.865 59.220 0.645 RESID 86 (R): CB 29.860 29.860 30.214 -0.354 RESID 86 (R): H 7.174 7.174 7.394 -0.220 RESID 87 (W): N 123.951 123.951 121.421 2.530 RESID 87 (W): HA 4.159 4.159 4.229 -0.070 RESID 87 (W): C 177.572 177.572 178.612 -1.040 RESID 87 (W): CA 60.924 60.924 60.101 0.823 RESID 87 (W): CB 29.246 29.246 29.320 -0.074 RESID 87 (W): H 7.981 7.981 8.265 -0.284 RESID 88 (L): N 116.707 116.707 117.898 -1.191 RESID 88 (L): HA 4.763 4.763 4.179 0.584 RESID 88 (L): C 178.008 178.008 178.806 -0.798 RESID 88 (L): CA 55.728 55.728 56.675 -0.947 RESID 88 (L): CB 42.196 42.196 41.707 0.489 RESID 88 (L): H 8.246 8.246 8.212 0.034 RESID 89 (K): N 117.240 117.240 118.423 -1.183 RESID 89 (K): HA 4.081 4.081 4.029 0.052 RESID 89 (K): C 178.385 178.385 177.626 0.759 RESID 89 (K): CA 58.911 58.911 58.844 0.067 RESID 89 (K): CB 32.304 32.304 32.700 -0.396 RESID 89 (K): H 7.309 7.309 7.829 -0.520 RESID 90 (T): N 106.446 106.446 108.070 -1.624 RESID 90 (T): HA 4.383 4.383 4.235 0.148 RESID 90 (T): C 173.919 173.919 174.766 -0.847 RESID 90 (T): CA 62.069 62.069 62.407 -0.338 RESID 90 (T): CB 70.133 70.133 69.980 0.153 RESID 90 (T): H 7.452 7.452 7.508 -0.057 RESID 91 (R): N 121.616 121.616 120.277 1.339 RESID 91 (R): HA 4.405 4.405 4.380 0.025 RESID 91 (R): C 174.754 174.754 175.087 -0.333 RESID 91 (R): CA 54.833 54.833 53.959 0.874 RESID 91 (R): CB 33.885 33.885 32.328 1.557 RESID 91 (R): H 7.426 7.426 7.776 -0.350 RESID 92 (Q): N 118.161 118.161 120.223 -2.062 RESID 92 (Q): HA 4.708 4.708 4.337 0.371 RESID 92 (Q): C 176.437 176.437 174.757 1.680 RESID 92 (Q): CA 55.783 55.783 57.049 -1.266 RESID 92 (Q): CB 28.958 28.958 29.918 -0.959 RESID 92 (Q): H 8.526 8.526 8.635 -0.109 RESID 93 (V): N 109.557 109.557 111.736 -2.179 RESID 93 (V): HA 5.065 5.065 5.080 -0.015 RESID 93 (V): C 174.806 174.806 175.170 -0.364 RESID 93 (V): CA 58.348 58.348 59.179 -0.831 RESID 93 (V): CB 35.308 35.308 34.862 0.446 RESID 93 (V): H 7.083 7.083 7.193 -0.110 RESID 94 (C): N 123.889 123.889 122.089 1.800 RESID 94 (C): HA 4.504 4.504 4.591 -0.087 RESID 94 (C): CA 56.860 56.860 61.047 -4.187 RESID 94 (C): CB 30.765 30.765 26.648 4.117 RESID 94 (C): H 9.020 9.020 9.252 -0.232 RESID 95 (P): HA 4.080 4.080 4.217 -0.137 RESID 95 (P): C 177.037 177.037 177.004 0.033 RESID 95 (P): CA 63.998 63.998 65.189 -1.191 RESID 95 (P): CB 31.662 31.662 31.024 0.638 RESID 96 (L): N 118.497 118.497 115.547 2.950 RESID 96 (L): HA 4.316 4.316 4.938 -0.622 RESID 96 (L): C 177.797 177.797 178.351 -0.554 RESID 96 (L): CA 55.812 55.812 55.926 -0.114 RESID 96 (L): CB 43.074 43.074 42.814 0.260 RESID 96 (L): H 8.798 8.798 7.612 1.186 RESID 97 (D): N 114.958 114.958 117.382 -2.424 RESID 97 (D): HA 4.952 4.952 4.784 0.168 RESID 97 (D): C 175.946 175.946 176.454 -0.508 RESID 97 (D): CA 54.712 54.712 54.390 0.322 RESID 97 (D): CB 43.183 43.183 42.123 1.060 RESID 97 (D): H 7.396 7.396 8.072 -0.676 RESID 98 (N): N 115.407 115.407 115.018 0.389 RESID 98 (N): HA 4.424 4.424 4.523 -0.099 RESID 98 (N): C 173.934 173.934 174.011 -0.077 RESID 98 (N): CA 55.302 55.302 54.731 0.571 RESID 98 (N): CB 38.996 38.996 37.318 1.678 RESID 98 (N): H 8.332 8.332 8.409 -0.077 RESID 99 (R): N 119.005 119.005 118.089 0.916 RESID 99 (R): HA 4.472 4.472 4.643 -0.171 RESID 99 (R): C 176.631 176.631 175.653 0.978 RESID 99 (R): CA 55.821 55.821 53.534 2.287 RESID 99 (R): CB 30.970 30.970 31.899 -0.929 RESID 99 (R): H 8.825 8.825 8.004 0.821 RESID 100 (E): N 122.676 122.676 122.627 0.049 RESID 100 (E): HA 4.150 4.150 4.314 -0.164 RESID 100 (E): C 176.647 176.647 176.300 0.347 RESID 100 (E): CA 58.348 58.348 57.425 0.923 RESID 100 (E): CB 29.734 29.734 29.840 -0.106 RESID 100 (E): H 8.869 8.869 8.737 0.132 RESID 101 (W): N 126.288 126.288 130.314 -4.026 RESID 101 (W): HA 4.603 4.603 4.638 -0.035 RESID 101 (W): C 175.786 175.786 175.196 0.590 RESID 101 (W): CA 57.935 57.935 57.668 0.267 RESID 101 (W): CB 29.758 29.758 29.949 -0.191 RESID 101 (W): H 8.437 8.437 8.122 0.315 RESID 102 (E): N 127.912 127.912 125.444 2.468 RESID 102 (E): HA 4.272 4.272 4.379 -0.107 RESID 102 (E): C 174.791 174.791 174.683 0.108 RESID 102 (E): CA 54.724 54.724 54.084 0.640 RESID 102 (E): CB 33.255 33.255 32.989 0.266 RESID 102 (E): H 7.319 7.319 7.789 -0.470 RESID 103 (F): N 122.445 122.445 123.551 -1.106 RESID 103 (F): HA 4.368 4.368 4.582 -0.214 RESID 103 (F): C 176.419 176.419 176.134 0.285 RESID 103 (F): CA 60.070 60.070 59.754 0.316 RESID 103 (F): CB 39.874 39.874 39.607 0.267 RESID 103 (F): H 8.827 8.827 8.797 0.030 RESID 104 (Q): N 122.896 122.896 126.345 -3.449 RESID 104 (Q): HA 4.286 4.286 4.344 -0.058 RESID 104 (Q): C 175.487 175.487 175.339 0.148 RESID 104 (Q): CA 56.270 56.270 57.367 -1.097 RESID 104 (Q): CB 30.546 30.546 30.741 -0.195 RESID 104 (Q): H 9.119 9.119 9.229 -0.110 RESID 105 (K): N 121.917 121.917 117.244 4.673 RESID 105 (K): HA 4.436 4.436 4.525 -0.089 RESID 105 (K): C 175.219 175.219 174.147 1.072 RESID 105 (K): CA 56.282 56.282 56.015 0.267 RESID 105 (K): CB 33.804 33.804 35.390 -1.586 RESID 105 (K): H 8.308 8.308 7.909 0.399 RESID 106 (Y): N 121.451 121.451 121.580 -0.129 RESID 106 (Y): HA 4.814 4.814 4.891 -0.077 RESID 106 (Y): C 176.017 176.017 174.639 1.378 RESID 106 (Y): CA 57.828 57.828 56.592 1.236 RESID 106 (Y): CB 39.606 39.606 41.136 -1.530 RESID 106 (Y): H 8.431 8.431 7.873 0.558 RESID 107 (G): N 110.965 110.965 111.100 -0.135 RESID 107 (G): C 172.723 172.723 173.733 -1.010 RESID 107 (G): CA 45.282 45.282 44.507 0.775 RESID 107 (G): H 8.395 8.395 8.577 -0.182 N HA C CA CB H RESID 36 (D): -6.687 -0.134 0.637 1.716 -3.103 0.169 RESID 37 (I): 2.826 0.060 0.754 0.655 0.881 -0.234 RESID 38 (V): 2.037 0.155 0.398 -0.397 0.145 -0.059 RESID 39 (V): 4.890 0.027 -0.875 1.651 0.234 0.023 RESID 40 (D): 5.558 0.073 -0.932 0.613 -0.031 -0.122 RESID 41 (N): -0.651 -0.189 0.818 0.084 -1.484 0.530 RESID 42 (C): 0.592 -0.310 1.094 0.181 3.984 -0.257 RESID 43 (A): 0.049 -0.005 -0.922 -0.675 0.849 0.493 RESID 44 (I): -1.452 0.285 -0.635 0.250 1.173 0.126 RESID 45 (C): 3.591 0.281 0.491 1.562 4.011 0.175 RESID 46 (R): -0.586 -0.121 0.509 3.300 -0.192 -0.040 RESID 47 (N): 4.343 -0.011 1.563 -3.192 -1.383 1.115 RESID 48 (H): 3.951 -0.270 1.606 1.804 -0.683 0.500 RESID 49 (I): 4.556 -0.200 ----- -0.857 0.022 0.299 RESID 50 (M): ----- -0.413 2.676 0.136 -1.088 ----- RESID 51 (D): -2.501 -0.106 2.113 -3.552 -0.556 -0.270 RESID 52 (L): -2.090 -0.058 0.556 -0.064 0.778 -0.036 RESID 53 (C): 2.959 -0.665 -1.343 -0.715 3.392 0.059 RESID 54 (I): -3.339 0.194 -1.651 -0.770 1.791 -1.962 RESID 55 (E): 3.710 0.058 0.749 1.002 1.051 -0.778 RESID 56 (C): 7.470 -0.094 1.268 2.201 3.598 0.429 RESID 57 (Q): -3.499 -0.134 0.020 0.297 1.468 0.410 RESID 58 (A): -1.409 0.199 -1.137 0.113 0.306 -0.251 RESID 59 (N): -0.740 0.266 -0.339 -1.569 -0.137 -0.423 RESID 60 (Q): 3.653 0.279 1.749 0.781 2.539 0.095 RESID 61 (A): -2.928 -0.158 0.468 2.916 -2.180 0.079 RESID 62 (S): -3.545 0.088 1.759 -1.244 2.398 -0.383 RESID 63 (A): 0.208 -0.412 2.195 1.298 -3.637 0.096 RESID 64 (T): -5.677 0.036 -0.045 -0.161 0.574 -0.582 RESID 65 (S): -2.503 0.142 -1.148 -1.165 0.445 -0.369 RESID 66 (E): 0.860 0.144 -0.117 -1.697 0.209 -0.177 RESID 67 (E): 5.571 -0.441 0.392 1.975 -0.205 0.134 RESID 68 (C): 3.540 -0.437 0.040 -0.368 0.369 0.050 RESID 69 (T): 4.371 0.257 2.702 -0.748 0.169 -0.661 RESID 70 (V): -0.281 -0.370 1.300 2.083 -2.200 0.499 RESID 71 (A): 1.524 0.206 -0.913 0.193 1.167 0.309 RESID 72 (W): -2.093 0.160 0.424 1.383 0.685 0.199 RESID 73 (G): 2.396 ----- 3.130 0.745 ----- -0.424 RESID 74 (V): -2.667 -0.209 -0.872 -0.203 -0.231 -0.146 RESID 75 (C): -2.493 -0.097 -0.070 -0.789 4.727 -0.564 RESID 76 (N): -4.446 0.143 0.340 1.429 0.203 0.049 RESID 77 (H): 1.126 0.022 -0.417 3.298 -1.355 0.161 RESID 78 (A): -0.466 -0.423 0.124 -1.815 -1.764 -0.475 RESID 79 (F): -6.100 -0.042 1.505 -1.617 2.248 -0.492 RESID 80 (H): -1.530 0.013 0.680 4.863 -1.140 -0.055 RESID 81 (F): 2.718 0.137 2.005 -0.375 -0.257 1.360 RESID 82 (H): 1.663 0.297 0.821 -0.970 3.137 2.359 RESID 83 (C): 0.595 -0.011 1.108 0.413 2.768 -1.441 RESID 84 (I): -1.543 0.381 -1.290 -3.570 0.374 -0.512 RESID 85 (S): 2.062 0.097 -0.285 0.511 -0.239 -0.044 RESID 86 (R): -1.580 0.033 1.237 0.645 -0.354 -0.220 RESID 87 (W): 2.530 -0.070 -1.040 0.823 -0.074 -0.284 RESID 88 (L): -1.191 0.584 -0.798 -0.947 0.489 0.034 RESID 89 (K): -1.183 0.052 0.759 0.067 -0.396 -0.520 RESID 90 (T): -1.624 0.148 -0.847 -0.338 0.153 -0.057 RESID 91 (R): 1.339 0.025 -0.333 0.874 1.557 -0.350 RESID 92 (Q): -2.062 0.371 1.680 -1.266 -0.959 -0.109 RESID 93 (V): -2.179 -0.015 -0.364 -0.831 0.446 -0.110 RESID 94 (C): 1.800 -0.087 ----- -4.187 4.117 -0.232 RESID 95 (P): ----- -0.137 0.033 -1.191 0.638 ----- RESID 96 (L): 2.950 -0.622 -0.554 -0.114 0.260 1.186 RESID 97 (D): -2.424 0.168 -0.508 0.322 1.060 -0.676 RESID 98 (N): 0.389 -0.099 -0.077 0.571 1.678 -0.077 RESID 99 (R): 0.916 -0.171 0.978 2.287 -0.929 0.821 RESID 100 (E): 0.049 -0.164 0.347 0.923 -0.106 0.132 RESID 101 (W): -4.026 -0.035 0.590 0.267 -0.191 0.315 RESID 102 (E): 2.468 -0.107 0.108 0.640 0.266 -0.470 RESID 103 (F): -1.106 -0.214 0.285 0.316 0.267 0.030 RESID 104 (Q): -3.449 -0.058 0.148 -1.097 -0.195 -0.110 RESID 105 (K): 4.673 -0.089 1.072 0.267 -1.586 0.399 RESID 106 (Y): -0.129 -0.077 1.378 1.236 -1.530 0.558 RESID 107 (G): -0.135 ----- -1.010 0.775 ----- -0.182 DATA CS_STAT_INFO N RMS: 3.048 ppm Count: 71 Average Difference: -0.129 +/- 3.067 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 75 Average Difference: 0.025 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 1.130 ppm Count: 71 Average Difference: -0.385 +/- 1.070 ppm DATA CS_STAT_INFO CA RMS: 1.557 ppm Count: 73 Average Difference: -0.150 +/- 1.560 ppm DATA CS_STAT_INFO CB RMS: 1.693 ppm Count: 71 Average Difference: -0.390 +/- 1.659 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 71 Average Difference: 0.024 +/- 0.589 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 35 (W): N 118.681 118.681 121.375 -2.694 RESID 35 (W): HA 4.643 4.643 4.717 -0.074 RESID 35 (W): C 175.833 175.833 174.915 0.918 RESID 35 (W): CA 56.900 56.900 56.400 0.500 RESID 35 (W): CB 29.375 29.375 31.655 -2.280 RESID 35 (W): H 7.831 7.831 8.060 -0.229 RESID 36 (D): N 121.178 121.178 122.407 -1.229 RESID 36 (D): HA 4.574 4.574 4.851 -0.277 RESID 36 (D): C 175.821 175.821 176.338 -0.517 RESID 36 (D): CA 54.622 54.622 53.245 1.377 RESID 36 (D): CB 41.150 41.150 44.458 -3.308 RESID 36 (D): H 8.111 8.111 8.436 -0.325 RESID 37 (I): N 120.177 120.177 118.668 1.509 RESID 37 (I): HA 4.156 4.156 4.409 -0.253 RESID 37 (I): C 175.817 175.817 175.169 0.648 RESID 37 (I): CA 61.638 61.638 61.439 0.199 RESID 37 (I): CB 39.034 39.034 38.104 0.930 RESID 37 (I): H 7.820 7.820 8.187 -0.367 RESID 38 (V): N 124.844 124.844 121.460 3.384 RESID 38 (V): HA 4.160 4.160 4.328 -0.168 RESID 38 (V): C 176.102 176.102 176.717 -0.615 RESID 38 (V): CA 62.055 62.055 60.803 1.252 RESID 38 (V): CB 32.764 32.764 34.551 -1.787 RESID 38 (V): H 8.203 8.203 7.691 0.512 RESID 39 (V): N 123.813 123.813 121.567 2.246 RESID 39 (V): HA 4.138 4.138 3.761 0.377 RESID 39 (V): C 174.919 174.919 175.504 -0.585 RESID 39 (V): CA 62.605 62.605 63.402 -0.797 RESID 39 (V): CB 32.825 32.825 31.350 1.475 RESID 39 (V): H 8.163 8.163 8.815 -0.652 RESID 40 (D): N 122.074 122.074 114.571 7.503 RESID 40 (D): HA 4.468 4.468 4.422 0.046 RESID 40 (D): C 174.408 174.408 174.811 -0.403 RESID 40 (D): CA 54.389 54.389 53.540 0.849 RESID 40 (D): CB 41.155 41.155 40.638 0.517 RESID 40 (D): H 8.154 8.154 8.221 -0.067 RESID 41 (N): N 115.983 115.983 118.304 -2.321 RESID 41 (N): HA 4.762 4.762 5.051 -0.289 RESID 41 (N): C 174.643 174.643 173.931 0.712 RESID 41 (N): CA 52.326 52.326 51.815 0.512 RESID 41 (N): CB 40.384 40.384 41.197 -0.813 RESID 41 (N): H 7.901 7.901 7.775 0.126 RESID 42 (C): N 123.612 123.612 123.885 -0.273 RESID 42 (C): HA 4.286 4.286 4.568 -0.282 RESID 42 (C): C 176.756 176.756 175.700 1.056 RESID 42 (C): CA 58.800 58.800 58.617 0.183 RESID 42 (C): CB 30.773 30.773 26.188 4.585 RESID 42 (C): H 8.503 8.503 8.958 -0.455 RESID 43 (A): N 132.181 132.181 132.213 -0.032 RESID 43 (A): HA 4.165 4.165 4.147 0.018 RESID 43 (A): C 177.706 177.706 178.231 -0.525 RESID 43 (A): CA 53.643 53.643 54.707 -1.064 RESID 43 (A): CB 19.411 19.411 18.519 0.892 RESID 43 (A): H 9.493 9.493 8.948 0.545 RESID 44 (I): N 116.079 116.079 116.502 -0.423 RESID 44 (I): HA 3.796 3.796 3.544 0.252 RESID 44 (I): C 176.208 176.208 177.387 -1.179 RESID 44 (I): CA 64.532 64.532 64.325 0.207 RESID 44 (I): CB 39.092 39.092 37.957 1.135 RESID 44 (I): H 7.956 7.956 7.987 -0.031 RESID 45 (C): N 116.456 116.456 113.151 3.305 RESID 45 (C): HA 5.024 5.024 4.621 0.403 RESID 45 (C): C 175.747 175.747 175.315 0.432 RESID 45 (C): CA 59.181 59.181 58.220 0.961 RESID 45 (C): CB 32.878 32.878 28.928 3.950 RESID 45 (C): H 7.818 7.818 7.701 0.117 RESID 46 (R): N 117.125 117.125 122.161 -5.036 RESID 46 (R): HA 4.005 4.005 4.047 -0.042 RESID 46 (R): C 175.539 175.539 174.004 1.535 RESID 46 (R): CA 59.784 59.784 56.821 2.963 RESID 46 (R): CB 26.594 26.594 27.456 -0.862 RESID 46 (R): H 8.511 8.511 8.394 0.117 RESID 47 (N): N 121.377 121.377 116.094 5.283 RESID 47 (N): HA 5.012 5.012 4.997 0.015 RESID 47 (N): C 175.537 175.537 173.461 2.076 RESID 47 (N): CA 49.022 49.022 51.846 -2.824 RESID 47 (N): CB 39.015 39.015 42.035 -3.020 RESID 47 (N): H 8.720 8.720 7.859 0.861 RESID 48 (H): N 122.235 122.235 120.697 1.538 RESID 48 (H): HA 4.499 4.499 4.749 -0.250 RESID 48 (H): C 177.722 177.722 175.192 2.530 RESID 48 (H): CA 58.872 58.872 57.345 1.527 RESID 48 (H): CB 30.720 30.720 30.983 -0.264 RESID 48 (H): H 9.226 9.226 8.711 0.515 RESID 49 (I): N 126.643 126.643 125.655 0.988 RESID 49 (I): HA 3.400 3.400 3.598 -0.198 RESID 49 (I): CA 61.488 61.488 62.281 -0.793 RESID 49 (I): CB 38.971 38.971 38.570 0.401 RESID 49 (I): H 7.991 7.991 8.127 -0.136 RESID 50 (M): HA 4.268 4.268 4.194 0.074 RESID 50 (M): C 177.236 177.236 174.555 2.681 RESID 50 (M): CA 54.795 54.795 56.625 -1.830 RESID 50 (M): CB 31.357 31.357 31.322 0.035 RESID 51 (D): N 121.143 121.143 117.243 3.900 RESID 51 (D): HA 5.013 5.013 5.466 -0.453 RESID 51 (D): C 176.770 176.770 175.229 1.541 RESID 51 (D): CA 50.103 50.103 52.053 -1.950 RESID 51 (D): CB 43.285 43.285 44.018 -0.733 RESID 51 (D): H 7.854 7.854 7.818 0.036 RESID 52 (L): N 119.501 119.501 120.907 -1.406 RESID 52 (L): HA 4.346 4.346 4.267 0.079 RESID 52 (L): C 177.049 177.049 176.699 0.350 RESID 52 (L): CA 55.431 55.431 55.623 -0.192 RESID 52 (L): CB 43.355 43.355 42.605 0.750 RESID 52 (L): H 8.484 8.484 8.573 -0.089 RESID 53 (C): N 120.790 120.790 118.481 2.309 RESID 53 (C): HA 3.846 3.846 4.452 -0.606 RESID 53 (C): C 175.247 175.247 176.509 -1.262 RESID 53 (C): CA 57.831 57.831 58.086 -0.254 RESID 53 (C): CB 31.644 31.644 28.479 3.165 RESID 53 (C): H 8.151 8.151 8.089 0.062 RESID 54 (I): N 116.790 116.790 119.248 -2.458 RESID 54 (I): HA 3.935 3.935 3.853 0.082 RESID 54 (I): C 176.615 176.615 177.633 -1.018 RESID 54 (I): CA 63.906 63.906 65.005 -1.099 RESID 54 (I): CB 39.034 39.034 37.781 1.253 RESID 54 (I): H 6.626 6.626 8.622 -1.996 RESID 55 (E): N 123.451 123.451 120.176 3.275 RESID 55 (E): HA 4.154 4.154 4.182 -0.028 RESID 55 (E): C 179.075 179.075 178.772 0.303 RESID 55 (E): CA 59.781 59.781 58.997 0.784 RESID 55 (E): CB 30.464 30.464 29.240 1.224 RESID 55 (E): H 7.642 7.642 8.489 -0.847 RESID 56 (C): N 124.445 124.445 117.694 6.751 RESID 56 (C): HA 3.988 3.988 4.112 -0.124 RESID 56 (C): C 178.290 178.290 177.120 1.170 RESID 56 (C): CA 64.978 64.978 62.718 2.260 RESID 56 (C): CB 29.652 29.652 25.707 3.945 RESID 56 (C): H 8.676 8.676 8.430 0.246 RESID 57 (Q): N 117.736 117.736 120.013 -2.277 RESID 57 (Q): HA 3.892 3.892 3.977 -0.085 RESID 57 (Q): C 177.428 177.428 177.223 0.205 RESID 57 (Q): CA 58.872 58.872 58.534 0.338 RESID 57 (Q): CB 28.828 28.828 27.932 0.896 RESID 57 (Q): H 8.419 8.419 8.036 0.383 RESID 58 (A): N 119.578 119.578 121.911 -2.333 RESID 58 (A): HA 4.277 4.277 4.213 0.064 RESID 58 (A): C 178.087 178.087 179.038 -0.951 RESID 58 (A): CA 53.522 53.522 53.687 -0.165 RESID 58 (A): CB 19.017 19.017 18.727 0.290 RESID 58 (A): H 7.335 7.335 7.697 -0.362 RESID 59 (N): N 116.209 116.209 117.016 -0.807 RESID 59 (N): HA 4.818 4.818 4.516 0.302 RESID 59 (N): C 175.372 175.372 175.902 -0.530 RESID 59 (N): CA 52.658 52.658 54.190 -1.532 RESID 59 (N): CB 39.109 39.109 39.266 -0.157 RESID 59 (N): H 7.617 7.617 8.187 -0.570 RESID 60 (Q): N 120.078 120.078 118.296 1.782 RESID 60 (Q): HA 4.212 4.212 3.977 0.235 RESID 60 (Q): C 176.218 176.218 174.055 2.163 RESID 60 (Q): CA 57.310 57.310 56.117 1.193 RESID 60 (Q): CB 28.650 28.650 26.779 1.871 RESID 60 (Q): H 8.116 8.116 7.970 0.146 RESID 61 (A): N 122.298 122.298 124.215 -1.917 RESID 61 (A): HA 4.318 4.318 4.515 -0.197 RESID 61 (A): C 177.964 177.964 177.843 0.121 RESID 61 (A): CA 53.440 53.440 52.325 1.115 RESID 61 (A): CB 18.652 18.652 19.854 -1.202 RESID 61 (A): H 8.345 8.345 7.409 0.936 RESID 62 (S): N 113.232 113.232 120.092 -6.860 RESID 62 (S): HA 4.454 4.454 4.391 0.063 RESID 62 (S): C 174.747 174.747 173.783 0.964 RESID 62 (S): CA 58.197 58.197 59.410 -1.213 RESID 62 (S): CB 63.906 63.906 61.741 2.165 RESID 62 (S): H 8.011 8.011 8.795 -0.784 RESID 63 (A): N 125.573 125.573 127.518 -1.945 RESID 63 (A): HA 4.183 4.183 4.531 -0.348 RESID 63 (A): C 178.091 178.091 175.721 2.370 RESID 63 (A): CA 53.006 53.006 52.300 0.706 RESID 63 (A): CB 18.756 18.756 19.874 -1.118 RESID 63 (A): H 8.323 8.323 7.686 0.637 RESID 64 (T): N 111.006 111.006 114.435 -3.429 RESID 64 (T): HA 4.495 4.495 4.845 -0.350 RESID 64 (T): C 175.346 175.346 173.572 1.774 RESID 64 (T): CA 61.903 61.903 61.180 0.723 RESID 64 (T): CB 69.903 69.903 72.088 -2.185 RESID 64 (T): H 8.071 8.071 8.207 -0.136 RESID 65 (S): N 118.037 118.037 119.219 -1.182 RESID 65 (S): HA 4.524 4.524 4.492 0.032 RESID 65 (S): C 175.131 175.131 175.742 -0.611 RESID 65 (S): CA 59.795 59.795 59.727 0.068 RESID 65 (S): CB 63.833 63.833 63.553 0.280 RESID 65 (S): H 8.328 8.328 8.710 -0.382 RESID 66 (E): N 121.505 121.505 119.971 1.534 RESID 66 (E): HA 4.314 4.314 4.125 0.189 RESID 66 (E): C 176.394 176.394 176.082 0.312 RESID 66 (E): CA 56.995 56.995 58.883 -1.888 RESID 66 (E): CB 30.310 30.310 30.056 0.254 RESID 66 (E): H 8.368 8.368 8.416 -0.048 RESID 67 (E): N 119.409 119.409 113.513 5.896 RESID 67 (E): HA 4.291 4.291 4.536 -0.245 RESID 67 (E): C 175.079 175.079 174.862 0.217 RESID 67 (E): CA 56.480 56.480 55.053 1.427 RESID 67 (E): CB 29.931 29.931 30.444 -0.513 RESID 67 (E): H 8.074 8.074 7.927 0.147 RESID 68 (C): N 126.937 126.937 123.489 3.448 RESID 68 (C): HA 4.288 4.288 4.496 -0.208 RESID 68 (C): C 174.423 174.423 174.095 0.328 RESID 68 (C): CA 59.809 59.809 60.577 -0.768 RESID 68 (C): CB 28.670 28.670 28.175 0.495 RESID 68 (C): H 8.340 8.340 8.505 -0.165 RESID 69 (T): N 116.442 116.442 109.568 6.874 RESID 69 (T): HA 4.891 4.891 4.554 0.337 RESID 69 (T): C 175.561 175.561 173.015 2.546 RESID 69 (T): CA 60.817 60.817 61.367 -0.550 RESID 69 (T): CB 71.654 71.654 71.401 0.253 RESID 69 (T): H 7.497 7.497 7.819 -0.322 RESID 70 (V): N 123.637 123.637 123.762 -0.125 RESID 70 (V): HA 4.335 4.335 4.691 -0.356 RESID 70 (V): C 174.368 174.368 172.933 1.435 RESID 70 (V): CA 62.942 62.942 59.889 3.053 RESID 70 (V): CB 33.897 33.897 35.375 -1.478 RESID 70 (V): H 8.862 8.862 8.703 0.159 RESID 71 (A): N 128.540 128.540 128.132 0.408 RESID 71 (A): HA 5.286 5.286 4.755 0.531 RESID 71 (A): C 174.520 174.520 175.235 -0.715 RESID 71 (A): CA 50.772 50.772 50.892 -0.120 RESID 71 (A): CB 23.975 23.975 22.939 1.036 RESID 71 (A): H 9.247 9.247 8.768 0.479 RESID 72 (W): N 120.167 120.167 121.884 -1.717 RESID 72 (W): HA 5.420 5.420 5.353 0.067 RESID 72 (W): C 177.182 177.182 176.780 0.402 RESID 72 (W): CA 56.763 56.763 55.363 1.400 RESID 72 (W): CB 32.630 32.630 32.279 0.351 RESID 72 (W): H 9.065 9.065 8.018 1.047 RESID 73 (G): N 110.755 110.755 108.340 2.415 RESID 73 (G): C 177.914 177.914 174.725 3.189 RESID 73 (G): CA 44.167 44.167 43.419 0.748 RESID 73 (G): H 9.128 9.128 9.593 -0.465 RESID 74 (V): N 122.747 122.747 124.866 -2.119 RESID 74 (V): HA 3.836 3.836 4.055 -0.219 RESID 74 (V): C 176.014 176.014 177.188 -1.174 RESID 74 (V): CA 64.993 64.993 65.240 -0.247 RESID 74 (V): CB 31.720 31.720 31.784 -0.064 RESID 74 (V): H 8.299 8.299 8.405 -0.106 RESID 75 (C): N 116.720 116.720 115.284 1.436 RESID 75 (C): HA 4.295 4.295 4.462 -0.167 RESID 75 (C): C 174.359 174.359 174.883 -0.524 RESID 75 (C): CA 58.217 58.217 57.160 1.057 RESID 75 (C): CB 29.701 29.701 25.614 4.087 RESID 75 (C): H 7.567 7.567 8.019 -0.452 RESID 76 (N): N 114.522 114.522 119.384 -4.862 RESID 76 (N): HA 4.434 4.434 4.211 0.223 RESID 76 (N): C 173.726 173.726 173.272 0.454 RESID 76 (N): CA 55.652 55.652 54.380 1.272 RESID 76 (N): CB 36.948 36.948 36.968 -0.020 RESID 76 (N): H 8.060 8.060 7.886 0.174 RESID 77 (H): N 117.754 117.754 117.565 0.189 RESID 77 (H): HA 4.717 4.717 4.818 -0.101 RESID 77 (H): C 172.650 172.650 173.135 -0.485 RESID 77 (H): CA 57.826 57.826 54.720 3.106 RESID 77 (H): CB 32.889 32.889 34.158 -1.269 RESID 77 (H): H 7.797 7.797 7.529 0.268 RESID 78 (A): N 122.889 122.889 123.975 -1.086 RESID 78 (A): HA 4.949 4.949 5.162 -0.213 RESID 78 (A): C 174.873 174.873 174.690 0.183 RESID 78 (A): CA 49.529 49.529 51.107 -1.578 RESID 78 (A): CB 20.077 20.077 21.544 -1.466 RESID 78 (A): H 7.811 7.811 8.256 -0.445 RESID 79 (F): N 113.618 113.618 119.261 -5.643 RESID 79 (F): HA 4.699 4.699 4.746 -0.047 RESID 79 (F): C 176.138 176.138 174.787 1.351 RESID 79 (F): CA 55.349 55.349 56.862 -1.513 RESID 79 (F): CB 45.586 45.586 43.397 2.189 RESID 79 (F): H 8.377 8.377 8.591 -0.214 RESID 80 (H): N 118.823 118.823 120.127 -1.304 RESID 80 (H): HA 4.829 4.829 4.863 -0.034 RESID 80 (H): C 177.268 177.268 176.478 0.790 RESID 80 (H): CA 60.949 60.949 56.179 4.770 RESID 80 (H): CB 29.735 29.735 30.800 -1.065 RESID 80 (H): H 8.429 8.429 8.418 0.011 RESID 81 (F): N 129.040 129.040 126.542 2.498 RESID 81 (F): HA 4.339 4.339 4.379 -0.040 RESID 81 (F): C 178.911 178.911 176.684 2.227 RESID 81 (F): CA 61.838 61.838 62.090 -0.252 RESID 81 (F): CB 39.056 39.056 39.601 -0.545 RESID 81 (F): H 9.881 9.881 8.722 1.159 RESID 82 (H): N 120.611 120.611 119.346 1.265 RESID 82 (H): HA 4.286 4.286 4.041 0.245 RESID 82 (H): C 177.694 177.694 177.110 0.584 RESID 82 (H): CA 58.904 58.904 59.590 -0.686 RESID 82 (H): CB 32.833 32.833 29.631 3.202 RESID 82 (H): H 10.457 10.457 8.069 2.388 RESID 83 (C): N 117.628 117.628 117.000 0.628 RESID 83 (C): HA 4.154 4.154 4.350 -0.196 RESID 83 (C): C 177.768 177.768 177.193 0.575 RESID 83 (C): CA 62.968 62.968 61.378 1.590 RESID 83 (C): CB 28.904 28.904 26.018 2.886 RESID 83 (C): H 6.933 6.933 8.360 -1.427 RESID 84 (I): N 119.139 119.139 120.751 -1.612 RESID 84 (I): HA 3.842 3.842 3.487 0.355 RESID 84 (I): C 175.705 175.705 177.274 -1.569 RESID 84 (I): CA 59.877 59.877 63.323 -3.446 RESID 84 (I): CB 38.077 38.077 37.584 0.493 RESID 84 (I): H 8.290 8.290 8.846 -0.556 RESID 85 (S): N 118.224 118.224 116.252 1.972 RESID 85 (S): HA 3.995 3.995 4.024 -0.029 RESID 85 (S): C 176.097 176.097 176.747 -0.650 RESID 85 (S): CA 62.841 62.841 61.764 1.077 RESID 85 (S): CB 62.009 62.009 62.500 -0.491 RESID 85 (S): H 8.157 8.157 8.242 -0.085 RESID 86 (R): N 120.496 120.496 120.987 -0.491 RESID 86 (R): HA 4.024 4.024 4.078 -0.054 RESID 86 (R): C 179.382 179.382 178.522 0.860 RESID 86 (R): CA 59.865 59.865 58.473 1.392 RESID 86 (R): CB 29.860 29.860 29.677 0.183 RESID 86 (R): H 7.174 7.174 7.600 -0.426 RESID 87 (W): N 123.951 123.951 122.619 1.332 RESID 87 (W): HA 4.159 4.159 4.253 -0.094 RESID 87 (W): C 177.572 177.572 178.151 -0.579 RESID 87 (W): CA 60.924 60.924 60.421 0.503 RESID 87 (W): CB 29.246 29.246 29.266 -0.020 RESID 87 (W): H 7.981 7.981 8.429 -0.448 RESID 88 (L): N 116.707 116.707 117.852 -1.145 RESID 88 (L): HA 4.763 4.763 4.153 0.610 RESID 88 (L): C 178.008 178.008 179.031 -1.023 RESID 88 (L): CA 55.728 55.728 56.721 -0.993 RESID 88 (L): CB 42.196 42.196 41.769 0.427 RESID 88 (L): H 8.246 8.246 8.296 -0.050 RESID 89 (K): N 117.240 117.240 118.330 -1.090 RESID 89 (K): HA 4.081 4.081 4.012 0.069 RESID 89 (K): C 178.385 178.385 177.786 0.599 RESID 89 (K): CA 58.911 58.911 58.626 0.285 RESID 89 (K): CB 32.304 32.304 32.700 -0.396 RESID 89 (K): H 7.309 7.309 7.843 -0.534 RESID 90 (T): N 106.446 106.446 107.802 -1.356 RESID 90 (T): HA 4.383 4.383 4.256 0.127 RESID 90 (T): C 173.919 173.919 174.891 -0.972 RESID 90 (T): CA 62.069 62.069 62.422 -0.353 RESID 90 (T): CB 70.133 70.133 70.033 0.100 RESID 90 (T): H 7.452 7.452 7.405 0.047 RESID 91 (R): N 121.616 121.616 120.629 0.987 RESID 91 (R): HA 4.405 4.405 4.423 -0.018 RESID 91 (R): C 174.754 174.754 175.394 -0.640 RESID 91 (R): CA 54.833 54.833 53.711 1.122 RESID 91 (R): CB 33.885 33.885 31.853 2.032 RESID 91 (R): H 7.426 7.426 7.860 -0.434 RESID 92 (Q): N 118.161 118.161 120.600 -2.439 RESID 92 (Q): HA 4.708 4.708 4.288 0.420 RESID 92 (Q): C 176.437 176.437 174.963 1.474 RESID 92 (Q): CA 55.783 55.783 57.650 -1.867 RESID 92 (Q): CB 28.958 28.958 29.768 -0.810 RESID 92 (Q): H 8.526 8.526 8.665 -0.139 RESID 93 (V): N 109.557 109.557 111.176 -1.619 RESID 93 (V): HA 5.065 5.065 4.951 0.114 RESID 93 (V): C 174.806 174.806 175.255 -0.449 RESID 93 (V): CA 58.348 58.348 59.135 -0.787 RESID 93 (V): CB 35.308 35.308 34.716 0.592 RESID 93 (V): H 7.083 7.083 7.174 -0.091 RESID 94 (C): N 123.889 123.889 121.534 2.355 RESID 94 (C): HA 4.504 4.504 4.725 -0.221 RESID 94 (C): CA 56.860 56.860 60.999 -4.139 RESID 94 (C): CB 30.765 30.765 26.846 3.919 RESID 94 (C): H 9.020 9.020 9.264 -0.244 RESID 95 (P): HA 4.080 4.080 4.469 -0.389 RESID 95 (P): C 177.037 177.037 176.527 0.510 RESID 95 (P): CA 63.998 63.998 65.173 -1.175 RESID 95 (P): CB 31.662 31.662 30.990 0.672 RESID 96 (L): N 118.497 118.497 118.314 0.183 RESID 96 (L): HA 4.316 4.316 4.339 -0.023 RESID 96 (L): C 177.797 177.797 178.097 -0.300 RESID 96 (L): CA 55.812 55.812 57.039 -1.227 RESID 96 (L): CB 43.074 43.074 41.626 1.448 RESID 96 (L): H 8.798 8.798 7.857 0.941 RESID 97 (D): N 114.958 114.958 118.344 -3.386 RESID 97 (D): HA 4.952 4.952 4.658 0.294 RESID 97 (D): C 175.946 175.946 176.489 -0.543 RESID 97 (D): CA 54.712 54.712 55.024 -0.312 RESID 97 (D): CB 43.183 43.183 41.018 2.165 RESID 97 (D): H 7.396 7.396 8.408 -1.012 RESID 98 (N): N 115.407 115.407 116.008 -0.601 RESID 98 (N): HA 4.424 4.424 4.609 -0.185 RESID 98 (N): C 173.934 173.934 174.010 -0.076 RESID 98 (N): CA 55.302 55.302 54.182 1.120 RESID 98 (N): CB 38.996 38.996 37.864 1.133 RESID 98 (N): H 8.332 8.332 8.046 0.286 RESID 99 (R): N 119.005 119.005 118.138 0.867 RESID 99 (R): HA 4.472 4.472 4.598 -0.126 RESID 99 (R): C 176.631 176.631 174.915 1.716 RESID 99 (R): CA 55.821 55.821 54.448 1.373 RESID 99 (R): CB 30.970 30.970 33.090 -2.120 RESID 99 (R): H 8.825 8.825 8.252 0.573 RESID 100 (E): N 122.676 122.676 123.034 -0.358 RESID 100 (E): HA 4.150 4.150 4.417 -0.267 RESID 100 (E): C 176.647 176.647 176.104 0.543 RESID 100 (E): CA 58.348 58.348 57.066 1.282 RESID 100 (E): CB 29.734 29.734 30.320 -0.586 RESID 100 (E): H 8.869 8.869 8.780 0.089 RESID 101 (W): N 126.288 126.288 130.895 -4.607 RESID 101 (W): HA 4.603 4.603 4.646 -0.043 RESID 101 (W): C 175.786 175.786 175.159 0.627 RESID 101 (W): CA 57.935 57.935 57.704 0.231 RESID 101 (W): CB 29.758 29.758 29.689 0.069 RESID 101 (W): H 8.437 8.437 7.983 0.454 RESID 102 (E): N 127.912 127.912 125.337 2.575 RESID 102 (E): HA 4.272 4.272 4.308 -0.036 RESID 102 (E): C 174.791 174.791 174.747 0.044 RESID 102 (E): CA 54.724 54.724 54.038 0.686 RESID 102 (E): CB 33.255 33.255 33.124 0.131 RESID 102 (E): H 7.319 7.319 7.881 -0.562 RESID 103 (F): N 122.445 122.445 122.710 -0.265 RESID 103 (F): HA 4.368 4.368 4.707 -0.339 RESID 103 (F): C 176.419 176.419 176.047 0.372 RESID 103 (F): CA 60.070 60.070 59.268 0.802 RESID 103 (F): CB 39.874 39.874 39.528 0.346 RESID 103 (F): H 8.827 8.827 8.655 0.172 RESID 104 (Q): N 122.896 122.896 124.368 -1.472 RESID 104 (Q): HA 4.286 4.286 4.256 0.030 RESID 104 (Q): C 175.487 175.487 175.400 0.087 RESID 104 (Q): CA 56.270 56.270 56.418 -0.148 RESID 104 (Q): CB 30.546 30.546 29.749 0.797 RESID 104 (Q): H 9.119 9.119 8.892 0.227 RESID 105 (K): N 121.917 121.917 118.127 3.790 RESID 105 (K): HA 4.436 4.436 4.346 0.090 RESID 105 (K): C 175.219 175.219 176.503 -1.284 RESID 105 (K): CA 56.282 56.282 56.985 -0.703 RESID 105 (K): CB 33.804 33.804 33.492 0.312 RESID 105 (K): H 8.308 8.308 8.665 -0.357 RESID 106 (Y): N 121.451 121.451 118.371 3.080 RESID 106 (Y): HA 4.814 4.814 4.160 0.654 RESID 106 (Y): C 176.017 176.017 174.599 1.418 RESID 106 (Y): CA 57.828 57.828 58.180 -0.352 RESID 106 (Y): CB 39.606 39.606 39.752 -0.146 RESID 106 (Y): H 8.431 8.431 7.879 0.552 RESID 107 (G): N 110.965 110.965 109.008 1.957 RESID 107 (G): C 172.723 172.723 172.545 0.178 RESID 107 (G): CA 45.282 45.282 43.973 1.309 RESID 107 (G): H 8.395 8.395 7.243 1.152 N HA C CA CB H RESID 36 (D): -1.229 -0.277 -0.517 1.377 -3.308 -0.325 RESID 37 (I): 1.509 -0.253 0.648 0.199 0.930 -0.367 RESID 38 (V): 3.384 -0.168 -0.615 1.252 -1.787 0.512 RESID 39 (V): 2.246 0.377 -0.585 -0.797 1.475 -0.652 RESID 40 (D): 7.503 0.046 -0.403 0.849 0.517 -0.067 RESID 41 (N): -2.321 -0.289 0.712 0.512 -0.813 0.126 RESID 42 (C): -0.273 -0.282 1.056 0.183 4.585 -0.455 RESID 43 (A): -0.032 0.018 -0.525 -1.064 0.892 0.545 RESID 44 (I): -0.423 0.252 -1.179 0.207 1.135 -0.031 RESID 45 (C): 3.305 0.403 0.432 0.961 3.950 0.117 RESID 46 (R): -5.036 -0.042 1.535 2.963 -0.862 0.117 RESID 47 (N): 5.283 0.015 2.076 -2.824 -3.020 0.861 RESID 48 (H): 1.538 -0.250 2.530 1.527 -0.264 0.515 RESID 49 (I): 0.988 -0.198 ----- -0.793 0.401 -0.136 RESID 50 (M): ----- 0.074 2.681 -1.830 0.035 ----- RESID 51 (D): 3.900 -0.453 1.541 -1.950 -0.733 0.036 RESID 52 (L): -1.406 0.079 0.350 -0.192 0.750 -0.089 RESID 53 (C): 2.309 -0.606 -1.262 -0.254 3.165 0.062 RESID 54 (I): -2.458 0.082 -1.018 -1.099 1.253 -1.996 RESID 55 (E): 3.275 -0.028 0.303 0.784 1.224 -0.847 RESID 56 (C): 6.751 -0.124 1.170 2.260 3.945 0.246 RESID 57 (Q): -2.277 -0.085 0.205 0.338 0.896 0.383 RESID 58 (A): -2.333 0.064 -0.951 -0.165 0.290 -0.362 RESID 59 (N): -0.807 0.302 -0.530 -1.532 -0.157 -0.570 RESID 60 (Q): 1.782 0.235 2.163 1.193 1.871 0.146 RESID 61 (A): -1.917 -0.197 0.121 1.115 -1.202 0.936 RESID 62 (S): -6.860 0.063 0.964 -1.213 2.165 -0.784 RESID 63 (A): -1.945 -0.348 2.370 0.706 -1.118 0.637 RESID 64 (T): -3.429 -0.350 1.774 0.723 -2.185 -0.136 RESID 65 (S): -1.182 0.032 -0.611 0.068 0.280 -0.382 RESID 66 (E): 1.534 0.189 0.312 -1.888 0.254 -0.048 RESID 67 (E): 5.896 -0.245 0.217 1.427 -0.513 0.147 RESID 68 (C): 3.448 -0.208 0.328 -0.768 0.495 -0.165 RESID 69 (T): 6.874 0.337 2.546 -0.550 0.253 -0.322 RESID 70 (V): -0.125 -0.356 1.435 3.053 -1.478 0.159 RESID 71 (A): 0.408 0.531 -0.715 -0.120 1.036 0.479 RESID 72 (W): -1.717 0.067 0.402 1.400 0.351 1.047 RESID 73 (G): 2.415 ----- 3.189 0.748 ----- -0.465 RESID 74 (V): -2.119 -0.219 -1.174 -0.247 -0.064 -0.106 RESID 75 (C): 1.436 -0.167 -0.524 1.057 4.087 -0.452 RESID 76 (N): -4.862 0.223 0.454 1.272 -0.020 0.174 RESID 77 (H): 0.189 -0.101 -0.485 3.106 -1.269 0.268 RESID 78 (A): -1.086 -0.213 0.183 -1.578 -1.466 -0.445 RESID 79 (F): -5.643 -0.047 1.351 -1.513 2.189 -0.214 RESID 80 (H): -1.304 -0.034 0.790 4.770 -1.065 0.011 RESID 81 (F): 2.498 -0.040 2.227 -0.252 -0.545 1.159 RESID 82 (H): 1.265 0.245 0.584 -0.686 3.202 2.388 RESID 83 (C): 0.628 -0.196 0.575 1.590 2.886 -1.427 RESID 84 (I): -1.612 0.355 -1.569 -3.446 0.493 -0.556 RESID 85 (S): 1.972 -0.029 -0.650 1.077 -0.491 -0.085 RESID 86 (R): -0.491 -0.054 0.860 1.392 0.183 -0.426 RESID 87 (W): 1.332 -0.094 -0.579 0.503 -0.020 -0.448 RESID 88 (L): -1.145 0.610 -1.023 -0.993 0.427 -0.050 RESID 89 (K): -1.090 0.069 0.599 0.285 -0.396 -0.534 RESID 90 (T): -1.356 0.127 -0.972 -0.353 0.100 0.047 RESID 91 (R): 0.987 -0.018 -0.640 1.122 2.032 -0.434 RESID 92 (Q): -2.439 0.420 1.474 -1.867 -0.810 -0.139 RESID 93 (V): -1.619 0.114 -0.449 -0.787 0.592 -0.091 RESID 94 (C): 2.355 -0.221 ----- -4.139 3.919 -0.244 RESID 95 (P): ----- -0.389 0.510 -1.175 0.672 ----- RESID 96 (L): 0.183 -0.023 -0.300 -1.227 1.448 0.941 RESID 97 (D): -3.386 0.294 -0.543 -0.312 2.165 -1.012 RESID 98 (N): -0.601 -0.185 -0.076 1.120 1.133 0.286 RESID 99 (R): 0.867 -0.126 1.716 1.373 -2.120 0.573 RESID 100 (E): -0.358 -0.267 0.543 1.282 -0.586 0.089 RESID 101 (W): -4.607 -0.043 0.627 0.231 0.069 0.454 RESID 102 (E): 2.575 -0.036 0.044 0.686 0.131 -0.562 RESID 103 (F): -0.265 -0.339 0.372 0.802 0.346 0.172 RESID 104 (Q): -1.472 0.030 0.087 -0.148 0.797 0.227 RESID 105 (K): 3.790 0.090 -1.284 -0.703 0.312 -0.357 RESID 106 (Y): 3.080 0.654 1.418 -0.352 -0.146 0.552 RESID 107 (G): 1.957 ----- 0.178 1.309 ----- 1.152 DATA CS_STAT_INFO N RMS: 2.909 ppm Count: 71 Average Difference: -0.219 +/- 2.921 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 75 Average Difference: 0.014 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.161 ppm Count: 71 Average Difference: -0.386 +/- 1.103 ppm DATA CS_STAT_INFO CA RMS: 1.483 ppm Count: 73 Average Difference: -0.144 +/- 1.487 ppm DATA CS_STAT_INFO CB RMS: 1.693 ppm Count: 71 Average Difference: -0.431 +/- 1.648 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 71 Average Difference: 0.006 +/- 0.625 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 35 (W): N 118.681 118.681 122.537 -3.856 RESID 35 (W): HA 4.643 4.643 4.590 0.053 RESID 35 (W): C 175.833 175.833 175.841 -0.008 RESID 35 (W): CA 56.900 56.900 56.822 0.078 RESID 35 (W): CB 29.375 29.375 29.705 -0.330 RESID 35 (W): H 7.831 7.831 8.434 -0.603 RESID 36 (D): N 121.178 121.178 124.770 -3.592 RESID 36 (D): HA 4.574 4.574 4.945 -0.371 RESID 36 (D): C 175.821 175.821 175.410 0.411 RESID 36 (D): CA 54.622 54.622 53.752 0.870 RESID 36 (D): CB 41.150 41.150 44.486 -3.337 RESID 36 (D): H 8.111 8.111 8.211 -0.100 RESID 37 (I): N 120.177 120.177 119.885 0.292 RESID 37 (I): HA 4.156 4.156 4.512 -0.356 RESID 37 (I): C 175.817 175.817 174.707 1.110 RESID 37 (I): CA 61.638 61.638 60.983 0.655 RESID 37 (I): CB 39.034 39.034 37.971 1.063 RESID 37 (I): H 7.820 7.820 8.381 -0.561 RESID 38 (V): N 124.844 124.844 126.682 -1.838 RESID 38 (V): HA 4.160 4.160 4.434 -0.274 RESID 38 (V): C 176.102 176.102 176.024 0.078 RESID 38 (V): CA 62.055 62.055 60.959 1.096 RESID 38 (V): CB 32.764 32.764 35.782 -3.018 RESID 38 (V): H 8.203 8.203 8.014 0.189 RESID 39 (V): N 123.813 123.813 123.899 -0.086 RESID 39 (V): HA 4.138 4.138 3.840 0.298 RESID 39 (V): C 174.919 174.919 176.040 -1.121 RESID 39 (V): CA 62.605 62.605 64.884 -2.279 RESID 39 (V): CB 32.825 32.825 31.874 0.951 RESID 39 (V): H 8.163 8.163 8.578 -0.415 RESID 40 (D): N 122.074 122.074 112.940 9.134 RESID 40 (D): HA 4.468 4.468 4.531 -0.063 RESID 40 (D): C 174.408 174.408 175.099 -0.691 RESID 40 (D): CA 54.389 54.389 54.099 0.290 RESID 40 (D): CB 41.155 41.155 40.114 1.041 RESID 40 (D): H 8.154 8.154 8.356 -0.202 RESID 41 (N): N 115.983 115.983 116.185 -0.202 RESID 41 (N): HA 4.762 4.762 4.890 -0.128 RESID 41 (N): C 174.643 174.643 173.770 0.873 RESID 41 (N): CA 52.326 52.326 51.787 0.539 RESID 41 (N): CB 40.384 40.384 42.064 -1.680 RESID 41 (N): H 7.901 7.901 7.147 0.754 RESID 42 (C): N 123.612 123.612 122.011 1.601 RESID 42 (C): HA 4.286 4.286 4.512 -0.226 RESID 42 (C): C 176.756 176.756 175.459 1.297 RESID 42 (C): CA 58.800 58.800 58.477 0.323 RESID 42 (C): CB 30.773 30.773 26.491 4.282 RESID 42 (C): H 8.503 8.503 8.731 -0.228 RESID 43 (A): N 132.181 132.181 131.413 0.768 RESID 43 (A): HA 4.165 4.165 4.213 -0.048 RESID 43 (A): C 177.706 177.706 177.752 -0.046 RESID 43 (A): CA 53.643 53.643 53.955 -0.312 RESID 43 (A): CB 19.411 19.411 18.606 0.805 RESID 43 (A): H 9.493 9.493 8.777 0.716 RESID 44 (I): N 116.079 116.079 116.346 -0.267 RESID 44 (I): HA 3.796 3.796 3.557 0.239 RESID 44 (I): C 176.208 176.208 177.077 -0.869 RESID 44 (I): CA 64.532 64.532 64.238 0.294 RESID 44 (I): CB 39.092 39.092 37.988 1.104 RESID 44 (I): H 7.956 7.956 7.836 0.120 RESID 45 (C): N 116.456 116.456 112.203 4.253 RESID 45 (C): HA 5.024 5.024 4.539 0.485 RESID 45 (C): C 175.747 175.747 174.782 0.965 RESID 45 (C): CA 59.181 59.181 57.657 1.524 RESID 45 (C): CB 32.878 32.878 28.814 4.064 RESID 45 (C): H 7.818 7.818 7.854 -0.036 RESID 46 (R): N 117.125 117.125 121.435 -4.310 RESID 46 (R): HA 4.005 4.005 4.071 -0.066 RESID 46 (R): C 175.539 175.539 174.082 1.457 RESID 46 (R): CA 59.784 59.784 56.602 3.182 RESID 46 (R): CB 26.594 26.594 27.304 -0.710 RESID 46 (R): H 8.511 8.511 8.151 0.360 RESID 47 (N): N 121.377 121.377 116.021 5.356 RESID 47 (N): HA 5.012 5.012 4.938 0.074 RESID 47 (N): C 175.537 175.537 173.694 1.843 RESID 47 (N): CA 49.022 49.022 51.803 -2.781 RESID 47 (N): CB 39.015 39.015 42.108 -3.093 RESID 47 (N): H 8.720 8.720 8.003 0.717 RESID 48 (H): N 122.235 122.235 119.274 2.961 RESID 48 (H): HA 4.499 4.499 4.984 -0.485 RESID 48 (H): C 177.722 177.722 176.951 0.771 RESID 48 (H): CA 58.872 58.872 57.013 1.859 RESID 48 (H): CB 30.720 30.720 31.587 -0.867 RESID 48 (H): H 9.226 9.226 8.822 0.404 RESID 49 (I): N 126.643 126.643 124.559 2.084 RESID 49 (I): HA 3.400 3.400 3.630 -0.230 RESID 49 (I): CA 61.488 61.488 63.551 -2.063 RESID 49 (I): CB 38.971 38.971 38.691 0.280 RESID 49 (I): H 7.991 7.991 7.583 0.408 RESID 50 (M): HA 4.268 4.268 4.623 -0.355 RESID 50 (M): C 177.236 177.236 174.392 2.844 RESID 50 (M): CA 54.795 54.795 54.775 0.020 RESID 50 (M): CB 31.357 31.357 32.519 -1.162 RESID 51 (D): N 121.143 121.143 122.928 -1.785 RESID 51 (D): HA 5.013 5.013 5.186 -0.173 RESID 51 (D): C 176.770 176.770 175.109 1.661 RESID 51 (D): CA 50.103 50.103 52.899 -2.796 RESID 51 (D): CB 43.285 43.285 43.830 -0.545 RESID 51 (D): H 7.854 7.854 7.982 -0.128 RESID 52 (L): N 119.501 119.501 122.139 -2.638 RESID 52 (L): HA 4.346 4.346 4.341 0.005 RESID 52 (L): C 177.049 177.049 176.515 0.534 RESID 52 (L): CA 55.431 55.431 55.317 0.114 RESID 52 (L): CB 43.355 43.355 42.564 0.791 RESID 52 (L): H 8.484 8.484 8.598 -0.114 RESID 53 (C): N 120.790 120.790 119.249 1.541 RESID 53 (C): HA 3.846 3.846 4.512 -0.666 RESID 53 (C): C 175.247 175.247 176.589 -1.342 RESID 53 (C): CA 57.831 57.831 58.555 -0.724 RESID 53 (C): CB 31.644 31.644 28.072 3.572 RESID 53 (C): H 8.151 8.151 8.344 -0.193 RESID 54 (I): N 116.790 116.790 120.673 -3.883 RESID 54 (I): HA 3.935 3.935 3.644 0.291 RESID 54 (I): C 176.615 176.615 177.681 -1.066 RESID 54 (I): CA 63.906 63.906 65.679 -1.773 RESID 54 (I): CB 39.034 39.034 37.468 1.566 RESID 54 (I): H 6.626 6.626 8.762 -2.136 RESID 55 (E): N 123.451 123.451 120.646 2.805 RESID 55 (E): HA 4.154 4.154 4.044 0.110 RESID 55 (E): C 179.075 179.075 178.528 0.547 RESID 55 (E): CA 59.781 59.781 59.283 0.498 RESID 55 (E): CB 30.464 30.464 29.068 1.396 RESID 55 (E): H 7.642 7.642 8.590 -0.948 RESID 56 (C): N 124.445 124.445 117.211 7.234 RESID 56 (C): HA 3.988 3.988 4.190 -0.202 RESID 56 (C): C 178.290 178.290 177.285 1.005 RESID 56 (C): CA 64.978 64.978 62.380 2.598 RESID 56 (C): CB 29.652 29.652 26.165 3.487 RESID 56 (C): H 8.676 8.676 8.164 0.512 RESID 57 (Q): N 117.736 117.736 120.282 -2.546 RESID 57 (Q): HA 3.892 3.892 4.066 -0.174 RESID 57 (Q): C 177.428 177.428 177.714 -0.286 RESID 57 (Q): CA 58.872 58.872 58.257 0.616 RESID 57 (Q): CB 28.828 28.828 27.521 1.307 RESID 57 (Q): H 8.419 8.419 8.632 -0.213 RESID 58 (A): N 119.578 119.578 121.857 -2.279 RESID 58 (A): HA 4.277 4.277 4.108 0.169 RESID 58 (A): C 178.087 178.087 179.446 -1.359 RESID 58 (A): CA 53.522 53.522 53.792 -0.270 RESID 58 (A): CB 19.017 19.017 19.030 -0.013 RESID 58 (A): H 7.335 7.335 7.685 -0.350 RESID 59 (N): N 116.209 116.209 114.881 1.328 RESID 59 (N): HA 4.818 4.818 4.546 0.272 RESID 59 (N): C 175.372 175.372 175.658 -0.286 RESID 59 (N): CA 52.658 52.658 54.194 -1.536 RESID 59 (N): CB 39.109 39.109 39.104 0.005 RESID 59 (N): H 7.617 7.617 8.366 -0.749 RESID 60 (Q): N 120.078 120.078 117.363 2.715 RESID 60 (Q): HA 4.212 4.212 3.934 0.278 RESID 60 (Q): C 176.218 176.218 174.002 2.216 RESID 60 (Q): CA 57.310 57.310 56.045 1.265 RESID 60 (Q): CB 28.650 28.650 26.856 1.794 RESID 60 (Q): H 8.116 8.116 7.839 0.277 RESID 61 (A): N 122.298 122.298 123.508 -1.210 RESID 61 (A): HA 4.318 4.318 4.227 0.091 RESID 61 (A): C 177.964 177.964 176.476 1.488 RESID 61 (A): CA 53.440 53.440 52.265 1.175 RESID 61 (A): CB 18.652 18.652 19.832 -1.180 RESID 61 (A): H 8.345 8.345 7.765 0.580 RESID 62 (S): N 113.232 113.232 117.572 -4.340 RESID 62 (S): HA 4.454 4.454 4.565 -0.111 RESID 62 (S): C 174.747 174.747 174.514 0.233 RESID 62 (S): CA 58.197 58.197 58.142 0.055 RESID 62 (S): CB 63.906 63.906 61.796 2.110 RESID 62 (S): H 8.011 8.011 8.613 -0.602 RESID 63 (A): N 125.573 125.573 123.631 1.942 RESID 63 (A): HA 4.183 4.183 4.531 -0.348 RESID 63 (A): C 178.091 178.091 176.268 1.823 RESID 63 (A): CA 53.006 53.006 52.766 0.240 RESID 63 (A): CB 18.756 18.756 20.521 -1.765 RESID 63 (A): H 8.323 8.323 7.472 0.851 RESID 64 (T): N 111.006 111.006 110.779 0.227 RESID 64 (T): HA 4.495 4.495 4.523 -0.028 RESID 64 (T): C 175.346 175.346 172.976 2.370 RESID 64 (T): CA 61.903 61.903 61.433 0.470 RESID 64 (T): CB 69.903 69.903 72.281 -2.378 RESID 64 (T): H 8.071 8.071 7.540 0.531 RESID 65 (S): N 118.037 118.037 116.896 1.141 RESID 65 (S): HA 4.524 4.524 4.566 -0.042 RESID 65 (S): C 175.131 175.131 175.416 -0.285 RESID 65 (S): CA 59.795 59.795 59.348 0.447 RESID 65 (S): CB 63.833 63.833 64.516 -0.683 RESID 65 (S): H 8.328 8.328 8.560 -0.232 RESID 66 (E): N 121.505 121.505 121.295 0.210 RESID 66 (E): HA 4.314 4.314 4.136 0.178 RESID 66 (E): C 176.394 176.394 175.779 0.615 RESID 66 (E): CA 56.995 56.995 58.434 -1.439 RESID 66 (E): CB 30.310 30.310 29.883 0.427 RESID 66 (E): H 8.368 8.368 8.652 -0.284 RESID 67 (E): N 119.409 119.409 112.859 6.550 RESID 67 (E): HA 4.291 4.291 4.577 -0.286 RESID 67 (E): C 175.079 175.079 175.283 -0.204 RESID 67 (E): CA 56.480 56.480 54.249 2.231 RESID 67 (E): CB 29.931 29.931 32.068 -2.137 RESID 67 (E): H 8.074 8.074 7.829 0.245 RESID 68 (C): N 126.937 126.937 122.594 4.343 RESID 68 (C): HA 4.288 4.288 4.514 -0.226 RESID 68 (C): C 174.423 174.423 174.671 -0.248 RESID 68 (C): CA 59.809 59.809 60.282 -0.473 RESID 68 (C): CB 28.670 28.670 28.610 0.060 RESID 68 (C): H 8.340 8.340 8.533 -0.193 RESID 69 (T): N 116.442 116.442 113.054 3.388 RESID 69 (T): HA 4.891 4.891 4.543 0.348 RESID 69 (T): C 175.561 175.561 172.894 2.667 RESID 69 (T): CA 60.817 60.817 60.732 0.085 RESID 69 (T): CB 71.654 71.654 71.595 0.059 RESID 69 (T): H 7.497 7.497 7.819 -0.322 RESID 70 (V): N 123.637 123.637 125.132 -1.495 RESID 70 (V): HA 4.335 4.335 4.615 -0.280 RESID 70 (V): C 174.368 174.368 173.006 1.362 RESID 70 (V): CA 62.942 62.942 60.140 2.802 RESID 70 (V): CB 33.897 33.897 35.454 -1.557 RESID 70 (V): H 8.862 8.862 8.789 0.073 RESID 71 (A): N 128.540 128.540 129.007 -0.467 RESID 71 (A): HA 5.286 5.286 4.550 0.736 RESID 71 (A): C 174.520 174.520 175.135 -0.615 RESID 71 (A): CA 50.772 50.772 51.063 -0.291 RESID 71 (A): CB 23.975 23.975 22.461 1.514 RESID 71 (A): H 9.247 9.247 8.570 0.677 RESID 72 (W): N 120.167 120.167 120.836 -0.669 RESID 72 (W): HA 5.420 5.420 5.098 0.322 RESID 72 (W): C 177.182 177.182 176.543 0.639 RESID 72 (W): CA 56.763 56.763 55.370 1.393 RESID 72 (W): CB 32.630 32.630 32.102 0.528 RESID 72 (W): H 9.065 9.065 8.160 0.905 RESID 73 (G): N 110.755 110.755 107.505 3.250 RESID 73 (G): C 177.914 177.914 174.889 3.025 RESID 73 (G): CA 44.167 44.167 43.392 0.775 RESID 73 (G): H 9.128 9.128 9.453 -0.325 RESID 74 (V): N 122.747 122.747 126.222 -3.475 RESID 74 (V): HA 3.836 3.836 3.721 0.115 RESID 74 (V): C 176.014 176.014 176.661 -0.647 RESID 74 (V): CA 64.993 64.993 65.220 -0.227 RESID 74 (V): CB 31.720 31.720 31.826 -0.106 RESID 74 (V): H 8.299 8.299 8.470 -0.171 RESID 75 (C): N 116.720 116.720 115.941 0.779 RESID 75 (C): HA 4.295 4.295 4.404 -0.109 RESID 75 (C): C 174.359 174.359 174.720 -0.361 RESID 75 (C): CA 58.217 58.217 57.572 0.645 RESID 75 (C): CB 29.701 29.701 24.974 4.727 RESID 75 (C): H 7.567 7.567 8.011 -0.444 RESID 76 (N): N 114.522 114.522 119.018 -4.496 RESID 76 (N): HA 4.434 4.434 4.277 0.157 RESID 76 (N): C 173.726 173.726 173.445 0.281 RESID 76 (N): CA 55.652 55.652 54.181 1.471 RESID 76 (N): CB 36.948 36.948 36.568 0.380 RESID 76 (N): H 8.060 8.060 8.047 0.013 RESID 77 (H): N 117.754 117.754 116.872 0.882 RESID 77 (H): HA 4.717 4.717 4.759 -0.042 RESID 77 (H): C 172.650 172.650 173.028 -0.378 RESID 77 (H): CA 57.826 57.826 54.683 3.143 RESID 77 (H): CB 32.889 32.889 34.440 -1.551 RESID 77 (H): H 7.797 7.797 7.618 0.179 RESID 78 (A): N 122.889 122.889 122.703 0.186 RESID 78 (A): HA 4.949 4.949 5.148 -0.199 RESID 78 (A): C 174.873 174.873 174.882 -0.009 RESID 78 (A): CA 49.529 49.529 51.583 -2.054 RESID 78 (A): CB 20.077 20.077 21.927 -1.850 RESID 78 (A): H 7.811 7.811 8.375 -0.564 RESID 79 (F): N 113.618 113.618 119.523 -5.905 RESID 79 (F): HA 4.699 4.699 4.716 -0.017 RESID 79 (F): C 176.138 176.138 174.616 1.522 RESID 79 (F): CA 55.349 55.349 56.909 -1.560 RESID 79 (F): CB 45.586 45.586 43.394 2.192 RESID 79 (F): H 8.377 8.377 8.528 -0.151 RESID 80 (H): N 118.823 118.823 120.043 -1.220 RESID 80 (H): HA 4.829 4.829 4.842 -0.013 RESID 80 (H): C 177.268 177.268 176.440 0.828 RESID 80 (H): CA 60.949 60.949 55.927 5.022 RESID 80 (H): CB 29.735 29.735 30.688 -0.953 RESID 80 (H): H 8.429 8.429 8.301 0.128 RESID 81 (F): N 129.040 129.040 126.553 2.487 RESID 81 (F): HA 4.339 4.339 4.158 0.181 RESID 81 (F): C 178.911 178.911 176.836 2.075 RESID 81 (F): CA 61.838 61.838 62.134 -0.296 RESID 81 (F): CB 39.056 39.056 39.355 -0.298 RESID 81 (F): H 9.881 9.881 8.769 1.112 RESID 82 (H): N 120.611 120.611 119.410 1.201 RESID 82 (H): HA 4.286 4.286 4.079 0.207 RESID 82 (H): C 177.694 177.694 177.003 0.691 RESID 82 (H): CA 58.904 58.904 59.980 -1.076 RESID 82 (H): CB 32.833 32.833 29.992 2.841 RESID 82 (H): H 10.457 10.457 8.201 2.256 RESID 83 (C): N 117.628 117.628 117.536 0.092 RESID 83 (C): HA 4.154 4.154 4.000 0.154 RESID 83 (C): C 177.768 177.768 176.962 0.806 RESID 83 (C): CA 62.968 62.968 62.095 0.873 RESID 83 (C): CB 28.904 28.904 26.237 2.667 RESID 83 (C): H 6.933 6.933 8.294 -1.361 RESID 84 (I): N 119.139 119.139 120.465 -1.326 RESID 84 (I): HA 3.842 3.842 3.376 0.466 RESID 84 (I): C 175.705 175.705 176.956 -1.251 RESID 84 (I): CA 59.877 59.877 63.334 -3.457 RESID 84 (I): CB 38.077 38.077 37.615 0.462 RESID 84 (I): H 8.290 8.290 8.724 -0.434 RESID 85 (S): N 118.224 118.224 116.170 2.054 RESID 85 (S): HA 3.995 3.995 3.947 0.048 RESID 85 (S): C 176.097 176.097 176.604 -0.507 RESID 85 (S): CA 62.841 62.841 62.404 0.437 RESID 85 (S): CB 62.009 62.009 62.456 -0.447 RESID 85 (S): H 8.157 8.157 8.105 0.052 RESID 86 (R): N 120.496 120.496 121.739 -1.243 RESID 86 (R): HA 4.024 4.024 3.958 0.066 RESID 86 (R): C 179.382 179.382 178.121 1.261 RESID 86 (R): CA 59.865 59.865 59.525 0.340 RESID 86 (R): CB 29.860 29.860 30.039 -0.179 RESID 86 (R): H 7.174 7.174 7.426 -0.252 RESID 87 (W): N 123.951 123.951 121.984 1.967 RESID 87 (W): HA 4.159 4.159 4.236 -0.077 RESID 87 (W): C 177.572 177.572 178.310 -0.738 RESID 87 (W): CA 60.924 60.924 59.973 0.951 RESID 87 (W): CB 29.246 29.246 29.413 -0.167 RESID 87 (W): H 7.981 7.981 7.932 0.049 RESID 88 (L): N 116.707 116.707 117.474 -0.767 RESID 88 (L): HA 4.763 4.763 4.227 0.536 RESID 88 (L): C 178.008 178.008 178.492 -0.484 RESID 88 (L): CA 55.728 55.728 56.529 -0.801 RESID 88 (L): CB 42.196 42.196 41.598 0.598 RESID 88 (L): H 8.246 8.246 8.195 0.051 RESID 89 (K): N 117.240 117.240 117.647 -0.407 RESID 89 (K): HA 4.081 4.081 4.072 0.009 RESID 89 (K): C 178.385 178.385 178.033 0.352 RESID 89 (K): CA 58.911 58.911 58.588 0.323 RESID 89 (K): CB 32.304 32.304 32.137 0.167 RESID 89 (K): H 7.309 7.309 7.673 -0.364 RESID 90 (T): N 106.446 106.446 107.975 -1.529 RESID 90 (T): HA 4.383 4.383 4.129 0.254 RESID 90 (T): C 173.919 173.919 174.805 -0.886 RESID 90 (T): CA 62.069 62.069 62.710 -0.641 RESID 90 (T): CB 70.133 70.133 69.561 0.572 RESID 90 (T): H 7.452 7.452 7.400 0.052 RESID 91 (R): N 121.616 121.616 119.975 1.641 RESID 91 (R): HA 4.405 4.405 4.398 0.007 RESID 91 (R): C 174.754 174.754 175.289 -0.535 RESID 91 (R): CA 54.833 54.833 54.046 0.787 RESID 91 (R): CB 33.885 33.885 32.262 1.623 RESID 91 (R): H 7.426 7.426 7.714 -0.288 RESID 92 (Q): N 118.161 118.161 119.729 -1.568 RESID 92 (Q): HA 4.708 4.708 4.389 0.319 RESID 92 (Q): C 176.437 176.437 174.951 1.486 RESID 92 (Q): CA 55.783 55.783 57.487 -1.704 RESID 92 (Q): CB 28.958 28.958 29.543 -0.585 RESID 92 (Q): H 8.526 8.526 8.655 -0.129 RESID 93 (V): N 109.557 109.557 112.164 -2.607 RESID 93 (V): HA 5.065 5.065 5.236 -0.171 RESID 93 (V): C 174.806 174.806 175.440 -0.634 RESID 93 (V): CA 58.348 58.348 59.048 -0.700 RESID 93 (V): CB 35.308 35.308 34.893 0.415 RESID 93 (V): H 7.083 7.083 7.183 -0.100 RESID 94 (C): N 123.889 123.889 122.040 1.849 RESID 94 (C): HA 4.504 4.504 4.624 -0.120 RESID 94 (C): CA 56.860 56.860 60.515 -3.655 RESID 94 (C): CB 30.765 30.765 26.376 4.389 RESID 94 (C): H 9.020 9.020 9.343 -0.323 RESID 95 (P): HA 4.080 4.080 4.212 -0.132 RESID 95 (P): C 177.037 177.037 177.082 -0.045 RESID 95 (P): CA 63.998 63.998 64.752 -0.754 RESID 95 (P): CB 31.662 31.662 30.684 0.978 RESID 96 (L): N 118.497 118.497 118.877 -0.380 RESID 96 (L): HA 4.316 4.316 4.171 0.145 RESID 96 (L): C 177.797 177.797 178.009 -0.212 RESID 96 (L): CA 55.812 55.812 57.180 -1.368 RESID 96 (L): CB 43.074 43.074 41.815 1.260 RESID 96 (L): H 8.798 8.798 8.139 0.659 RESID 97 (D): N 114.958 114.958 114.464 0.494 RESID 97 (D): HA 4.952 4.952 4.819 0.133 RESID 97 (D): C 175.946 175.946 175.611 0.335 RESID 97 (D): CA 54.712 54.712 53.842 0.870 RESID 97 (D): CB 43.183 43.183 42.599 0.584 RESID 97 (D): H 7.396 7.396 8.186 -0.790 RESID 98 (N): N 115.407 115.407 116.148 -0.741 RESID 98 (N): HA 4.424 4.424 4.612 -0.188 RESID 98 (N): C 173.934 173.934 174.244 -0.310 RESID 98 (N): CA 55.302 55.302 54.563 0.738 RESID 98 (N): CB 38.996 38.996 37.346 1.650 RESID 98 (N): H 8.332 8.332 8.427 -0.095 RESID 99 (R): N 119.005 119.005 119.423 -0.418 RESID 99 (R): HA 4.472 4.472 4.545 -0.073 RESID 99 (R): C 176.631 176.631 175.805 0.826 RESID 99 (R): CA 55.821 55.821 54.901 0.920 RESID 99 (R): CB 30.970 30.970 32.056 -1.086 RESID 99 (R): H 8.825 8.825 8.112 0.713 RESID 100 (E): N 122.676 122.676 122.805 -0.129 RESID 100 (E): HA 4.150 4.150 4.276 -0.126 RESID 100 (E): C 176.647 176.647 176.074 0.573 RESID 100 (E): CA 58.348 58.348 57.265 1.083 RESID 100 (E): CB 29.734 29.734 30.289 -0.555 RESID 100 (E): H 8.869 8.869 8.802 0.067 RESID 101 (W): N 126.288 126.288 130.805 -4.517 RESID 101 (W): HA 4.603 4.603 4.741 -0.138 RESID 101 (W): C 175.786 175.786 175.165 0.621 RESID 101 (W): CA 57.935 57.935 57.428 0.507 RESID 101 (W): CB 29.758 29.758 29.700 0.058 RESID 101 (W): H 8.437 8.437 8.340 0.097 RESID 102 (E): N 127.912 127.912 124.913 2.999 RESID 102 (E): HA 4.272 4.272 4.412 -0.140 RESID 102 (E): C 174.791 174.791 174.835 -0.044 RESID 102 (E): CA 54.724 54.724 54.106 0.618 RESID 102 (E): CB 33.255 33.255 33.263 -0.008 RESID 102 (E): H 7.319 7.319 7.906 -0.587 RESID 103 (F): N 122.445 122.445 122.133 0.312 RESID 103 (F): HA 4.368 4.368 4.508 -0.140 RESID 103 (F): C 176.419 176.419 176.007 0.412 RESID 103 (F): CA 60.070 60.070 59.278 0.792 RESID 103 (F): CB 39.874 39.874 39.765 0.109 RESID 103 (F): H 8.827 8.827 8.839 -0.012 RESID 104 (Q): N 122.896 122.896 126.023 -3.127 RESID 104 (Q): HA 4.286 4.286 4.703 -0.417 RESID 104 (Q): C 175.487 175.487 174.993 0.494 RESID 104 (Q): CA 56.270 56.270 54.315 1.955 RESID 104 (Q): CB 30.546 30.546 30.557 -0.011 RESID 104 (Q): H 9.119 9.119 9.214 -0.095 RESID 105 (K): N 121.917 121.917 127.435 -5.518 RESID 105 (K): HA 4.436 4.436 4.128 0.308 RESID 105 (K): C 175.219 175.219 176.037 -0.818 RESID 105 (K): CA 56.282 56.282 56.630 -0.348 RESID 105 (K): CB 33.804 33.804 32.609 1.195 RESID 105 (K): H 8.308 8.308 8.593 -0.285 RESID 106 (Y): N 121.451 121.451 121.033 0.418 RESID 106 (Y): HA 4.814 4.814 4.397 0.417 RESID 106 (Y): C 176.017 176.017 176.509 -0.492 RESID 106 (Y): CA 57.828 57.828 58.426 -0.598 RESID 106 (Y): CB 39.606 39.606 37.823 1.783 RESID 106 (Y): H 8.431 8.431 7.944 0.487 RESID 107 (G): N 110.965 110.965 112.321 -1.356 RESID 107 (G): C 172.723 172.723 173.147 -0.424 RESID 107 (G): CA 45.282 45.282 44.133 1.149 RESID 107 (G): H 8.395 8.395 8.513 -0.118 N HA C CA CB H RESID 36 (D): -3.592 -0.371 0.411 0.870 -3.337 -0.100 RESID 37 (I): 0.292 -0.356 1.110 0.655 1.063 -0.561 RESID 38 (V): -1.838 -0.274 0.078 1.096 -3.018 0.189 RESID 39 (V): -0.086 0.298 -1.121 -2.279 0.951 -0.415 RESID 40 (D): 9.134 -0.063 -0.691 0.290 1.041 -0.202 RESID 41 (N): -0.202 -0.128 0.873 0.539 -1.680 0.754 RESID 42 (C): 1.601 -0.226 1.297 0.323 4.282 -0.228 RESID 43 (A): 0.768 -0.048 -0.046 -0.312 0.805 0.716 RESID 44 (I): -0.267 0.239 -0.869 0.294 1.104 0.120 RESID 45 (C): 4.253 0.485 0.965 1.524 4.064 -0.036 RESID 46 (R): -4.310 -0.066 1.457 3.182 -0.710 0.360 RESID 47 (N): 5.356 0.074 1.843 -2.781 -3.093 0.717 RESID 48 (H): 2.961 -0.485 0.771 1.859 -0.867 0.404 RESID 49 (I): 2.084 -0.230 ----- -2.063 0.280 0.408 RESID 50 (M): ----- -0.355 2.844 0.020 -1.162 ----- RESID 51 (D): -1.785 -0.173 1.661 -2.796 -0.545 -0.128 RESID 52 (L): -2.638 0.005 0.534 0.114 0.791 -0.114 RESID 53 (C): 1.541 -0.666 -1.342 -0.724 3.572 -0.193 RESID 54 (I): -3.883 0.291 -1.066 -1.773 1.566 -2.136 RESID 55 (E): 2.805 0.110 0.547 0.498 1.396 -0.948 RESID 56 (C): 7.234 -0.202 1.005 2.598 3.487 0.512 RESID 57 (Q): -2.546 -0.174 -0.286 0.616 1.307 -0.213 RESID 58 (A): -2.279 0.169 -1.359 -0.270 -0.013 -0.350 RESID 59 (N): 1.328 0.272 -0.286 -1.536 0.005 -0.749 RESID 60 (Q): 2.715 0.278 2.216 1.265 1.794 0.277 RESID 61 (A): -1.210 0.091 1.488 1.175 -1.180 0.580 RESID 62 (S): -4.340 -0.111 0.233 0.055 2.110 -0.602 RESID 63 (A): 1.942 -0.348 1.823 0.240 -1.765 0.851 RESID 64 (T): 0.227 -0.028 2.370 0.470 -2.378 0.531 RESID 65 (S): 1.141 -0.042 -0.285 0.447 -0.683 -0.232 RESID 66 (E): 0.210 0.178 0.615 -1.439 0.427 -0.284 RESID 67 (E): 6.550 -0.286 -0.204 2.231 -2.137 0.245 RESID 68 (C): 4.343 -0.226 -0.248 -0.473 0.060 -0.193 RESID 69 (T): 3.388 0.348 2.667 0.085 0.059 -0.322 RESID 70 (V): -1.495 -0.280 1.362 2.802 -1.557 0.073 RESID 71 (A): -0.467 0.736 -0.615 -0.291 1.514 0.677 RESID 72 (W): -0.669 0.322 0.639 1.393 0.528 0.905 RESID 73 (G): 3.250 ----- 3.025 0.775 ----- -0.325 RESID 74 (V): -3.475 0.115 -0.647 -0.227 -0.106 -0.171 RESID 75 (C): 0.779 -0.109 -0.361 0.645 4.727 -0.444 RESID 76 (N): -4.496 0.157 0.281 1.471 0.380 0.013 RESID 77 (H): 0.882 -0.042 -0.378 3.143 -1.551 0.179 RESID 78 (A): 0.186 -0.199 -0.009 -2.054 -1.850 -0.564 RESID 79 (F): -5.905 -0.017 1.522 -1.560 2.192 -0.151 RESID 80 (H): -1.220 -0.013 0.828 5.022 -0.953 0.128 RESID 81 (F): 2.487 0.181 2.075 -0.296 -0.298 1.112 RESID 82 (H): 1.201 0.207 0.691 -1.076 2.841 2.256 RESID 83 (C): 0.092 0.154 0.806 0.873 2.667 -1.361 RESID 84 (I): -1.326 0.466 -1.251 -3.457 0.462 -0.434 RESID 85 (S): 2.054 0.048 -0.507 0.437 -0.447 0.052 RESID 86 (R): -1.243 0.066 1.261 0.340 -0.179 -0.252 RESID 87 (W): 1.967 -0.077 -0.738 0.951 -0.167 0.049 RESID 88 (L): -0.767 0.536 -0.484 -0.801 0.598 0.051 RESID 89 (K): -0.407 0.009 0.352 0.323 0.167 -0.364 RESID 90 (T): -1.529 0.254 -0.886 -0.641 0.572 0.052 RESID 91 (R): 1.641 0.007 -0.535 0.787 1.623 -0.288 RESID 92 (Q): -1.568 0.319 1.486 -1.704 -0.585 -0.129 RESID 93 (V): -2.607 -0.171 -0.634 -0.700 0.415 -0.100 RESID 94 (C): 1.849 -0.120 ----- -3.655 4.389 -0.323 RESID 95 (P): ----- -0.132 -0.045 -0.754 0.978 ----- RESID 96 (L): -0.380 0.145 -0.212 -1.368 1.260 0.659 RESID 97 (D): 0.494 0.133 0.335 0.870 0.584 -0.790 RESID 98 (N): -0.741 -0.188 -0.310 0.738 1.650 -0.095 RESID 99 (R): -0.418 -0.073 0.826 0.920 -1.086 0.713 RESID 100 (E): -0.129 -0.126 0.573 1.083 -0.555 0.067 RESID 101 (W): -4.517 -0.138 0.621 0.507 0.058 0.097 RESID 102 (E): 2.999 -0.140 -0.044 0.618 -0.008 -0.587 RESID 103 (F): 0.312 -0.140 0.412 0.792 0.109 -0.012 RESID 104 (Q): -3.127 -0.417 0.494 1.955 -0.011 -0.095 RESID 105 (K): -5.518 0.308 -0.818 -0.348 1.195 -0.285 RESID 106 (Y): 0.418 0.417 -0.492 -0.598 1.783 0.487 RESID 107 (G): -1.356 ----- -0.424 1.149 ----- -0.118 DATA CS_STAT_INFO N RMS: 2.901 ppm Count: 71 Average Difference: -0.060 +/- 2.921 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 75 Average Difference: -0.004 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 71 Average Difference: -0.383 +/- 1.044 ppm DATA CS_STAT_INFO CA RMS: 1.523 ppm Count: 73 Average Difference: -0.166 +/- 1.525 ppm DATA CS_STAT_INFO CB RMS: 1.760 ppm Count: 71 Average Difference: -0.403 +/- 1.725 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 71 Average Difference: 0.018 +/- 0.594 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 35 (W): N 118.681 118.681 122.257 -3.576 RESID 35 (W): HA 4.643 4.643 4.566 0.077 RESID 35 (W): C 175.833 175.833 176.133 -0.300 RESID 35 (W): CA 56.900 56.900 58.489 -1.589 RESID 35 (W): CB 29.375 29.375 30.148 -0.773 RESID 35 (W): H 7.831 7.831 8.305 -0.474 RESID 36 (D): N 121.178 121.178 117.056 4.122 RESID 36 (D): HA 4.574 4.574 4.706 -0.132 RESID 36 (D): C 175.821 175.821 174.437 1.384 RESID 36 (D): CA 54.622 54.622 53.680 0.942 RESID 36 (D): CB 41.150 41.150 42.179 -1.029 RESID 36 (D): H 8.111 8.111 8.042 0.069 RESID 37 (I): N 120.177 120.177 116.364 3.813 RESID 37 (I): HA 4.156 4.156 4.509 -0.353 RESID 37 (I): C 175.817 175.817 175.059 0.758 RESID 37 (I): CA 61.638 61.638 60.236 1.402 RESID 37 (I): CB 39.034 39.034 40.541 -1.507 RESID 37 (I): H 7.820 7.820 8.013 -0.193 RESID 38 (V): N 124.844 124.844 122.424 2.420 RESID 38 (V): HA 4.160 4.160 4.249 -0.089 RESID 38 (V): C 176.102 176.102 176.736 -0.634 RESID 38 (V): CA 62.055 62.055 62.251 -0.196 RESID 38 (V): CB 32.764 32.764 32.258 0.506 RESID 38 (V): H 8.203 8.203 8.436 -0.233 RESID 39 (V): N 123.813 123.813 127.208 -3.395 RESID 39 (V): HA 4.138 4.138 3.777 0.361 RESID 39 (V): C 174.919 174.919 175.573 -0.654 RESID 39 (V): CA 62.605 62.605 64.045 -1.440 RESID 39 (V): CB 32.825 32.825 31.526 1.298 RESID 39 (V): H 8.163 8.163 8.705 -0.542 RESID 40 (D): N 122.074 122.074 117.899 4.175 RESID 40 (D): HA 4.468 4.468 4.667 -0.199 RESID 40 (D): C 174.408 174.408 175.142 -0.734 RESID 40 (D): CA 54.389 54.389 55.142 -0.753 RESID 40 (D): CB 41.155 41.155 40.486 0.669 RESID 40 (D): H 8.154 8.154 8.153 0.001 RESID 41 (N): N 115.983 115.983 117.805 -1.822 RESID 41 (N): HA 4.762 4.762 4.728 0.034 RESID 41 (N): C 174.643 174.643 173.851 0.792 RESID 41 (N): CA 52.326 52.326 52.261 0.065 RESID 41 (N): CB 40.384 40.384 40.489 -0.105 RESID 41 (N): H 7.901 7.901 7.672 0.229 RESID 42 (C): N 123.612 123.612 123.747 -0.135 RESID 42 (C): HA 4.286 4.286 4.431 -0.145 RESID 42 (C): C 176.756 176.756 175.533 1.223 RESID 42 (C): CA 58.800 58.800 58.882 -0.082 RESID 42 (C): CB 30.773 30.773 26.361 4.412 RESID 42 (C): H 8.503 8.503 8.685 -0.182 RESID 43 (A): N 132.181 132.181 131.313 0.868 RESID 43 (A): HA 4.165 4.165 4.252 -0.087 RESID 43 (A): C 177.706 177.706 178.579 -0.873 RESID 43 (A): CA 53.643 53.643 54.361 -0.717 RESID 43 (A): CB 19.411 19.411 18.479 0.932 RESID 43 (A): H 9.493 9.493 8.818 0.675 RESID 44 (I): N 116.079 116.079 117.051 -0.972 RESID 44 (I): HA 3.796 3.796 3.704 0.092 RESID 44 (I): C 176.208 176.208 177.265 -1.057 RESID 44 (I): CA 64.532 64.532 64.082 0.450 RESID 44 (I): CB 39.092 39.092 37.883 1.209 RESID 44 (I): H 7.956 7.956 7.862 0.094 RESID 45 (C): N 116.456 116.456 113.370 3.086 RESID 45 (C): HA 5.024 5.024 4.638 0.386 RESID 45 (C): C 175.747 175.747 175.339 0.408 RESID 45 (C): CA 59.181 59.181 57.626 1.555 RESID 45 (C): CB 32.878 32.878 30.371 2.507 RESID 45 (C): H 7.818 7.818 7.812 0.006 RESID 46 (R): N 117.125 117.125 118.902 -1.777 RESID 46 (R): HA 4.005 4.005 4.085 -0.080 RESID 46 (R): C 175.539 175.539 174.828 0.711 RESID 46 (R): CA 59.784 59.784 57.010 2.774 RESID 46 (R): CB 26.594 26.594 27.076 -0.482 RESID 46 (R): H 8.511 8.511 8.392 0.119 RESID 47 (N): N 121.377 121.377 115.860 5.517 RESID 47 (N): HA 5.012 5.012 5.135 -0.123 RESID 47 (N): C 175.537 175.537 173.651 1.886 RESID 47 (N): CA 49.022 49.022 51.400 -2.377 RESID 47 (N): CB 39.015 39.015 42.125 -3.110 RESID 47 (N): H 8.720 8.720 7.520 1.200 RESID 48 (H): N 122.235 122.235 118.857 3.378 RESID 48 (H): HA 4.499 4.499 4.462 0.037 RESID 48 (H): C 177.722 177.722 176.997 0.725 RESID 48 (H): CA 58.872 58.872 58.058 0.814 RESID 48 (H): CB 30.720 30.720 31.304 -0.584 RESID 48 (H): H 9.226 9.226 8.825 0.401 RESID 49 (I): N 126.643 126.643 125.785 0.858 RESID 49 (I): HA 3.400 3.400 3.699 -0.299 RESID 49 (I): CA 61.488 61.488 64.240 -2.752 RESID 49 (I): CB 38.971 38.971 38.828 0.143 RESID 49 (I): H 7.991 7.991 8.484 -0.493 RESID 50 (M): HA 4.268 4.268 4.691 -0.423 RESID 50 (M): C 177.236 177.236 174.332 2.904 RESID 50 (M): CA 54.795 54.795 54.849 -0.054 RESID 50 (M): CB 31.357 31.357 32.143 -0.786 RESID 51 (D): N 121.143 121.143 123.528 -2.385 RESID 51 (D): HA 5.013 5.013 5.131 -0.118 RESID 51 (D): C 176.770 176.770 174.766 2.004 RESID 51 (D): CA 50.103 50.103 53.328 -3.225 RESID 51 (D): CB 43.285 43.285 43.433 -0.148 RESID 51 (D): H 7.854 7.854 8.037 -0.183 RESID 52 (L): N 119.501 119.501 120.953 -1.452 RESID 52 (L): HA 4.346 4.346 4.345 0.001 RESID 52 (L): C 177.049 177.049 176.456 0.593 RESID 52 (L): CA 55.431 55.431 55.333 0.098 RESID 52 (L): CB 43.355 43.355 42.987 0.368 RESID 52 (L): H 8.484 8.484 8.576 -0.092 RESID 53 (C): N 120.790 120.790 117.384 3.406 RESID 53 (C): HA 3.846 3.846 4.555 -0.709 RESID 53 (C): C 175.247 175.247 176.832 -1.585 RESID 53 (C): CA 57.831 57.831 58.349 -0.518 RESID 53 (C): CB 31.644 31.644 28.859 2.785 RESID 53 (C): H 8.151 8.151 8.292 -0.141 RESID 54 (I): N 116.790 116.790 119.667 -2.877 RESID 54 (I): HA 3.935 3.935 3.726 0.209 RESID 54 (I): C 176.615 176.615 177.828 -1.213 RESID 54 (I): CA 63.906 63.906 65.504 -1.598 RESID 54 (I): CB 39.034 39.034 37.247 1.787 RESID 54 (I): H 6.626 6.626 8.749 -2.123 RESID 55 (E): N 123.451 123.451 119.490 3.961 RESID 55 (E): HA 4.154 4.154 4.327 -0.173 RESID 55 (E): C 179.075 179.075 178.706 0.369 RESID 55 (E): CA 59.781 59.781 58.564 1.217 RESID 55 (E): CB 30.464 30.464 29.502 0.962 RESID 55 (E): H 7.642 7.642 8.488 -0.846 RESID 56 (C): N 124.445 124.445 117.049 7.396 RESID 56 (C): HA 3.988 3.988 4.367 -0.379 RESID 56 (C): C 178.290 178.290 177.480 0.810 RESID 56 (C): CA 64.978 64.978 62.088 2.890 RESID 56 (C): CB 29.652 29.652 26.158 3.494 RESID 56 (C): H 8.676 8.676 8.287 0.389 RESID 57 (Q): N 117.736 117.736 121.376 -3.640 RESID 57 (Q): HA 3.892 3.892 4.053 -0.161 RESID 57 (Q): C 177.428 177.428 177.497 -0.069 RESID 57 (Q): CA 58.872 58.872 58.569 0.303 RESID 57 (Q): CB 28.828 28.828 27.346 1.482 RESID 57 (Q): H 8.419 8.419 8.334 0.085 RESID 58 (A): N 119.578 119.578 121.831 -2.253 RESID 58 (A): HA 4.277 4.277 4.148 0.129 RESID 58 (A): C 178.087 178.087 179.142 -1.055 RESID 58 (A): CA 53.522 53.522 53.357 0.165 RESID 58 (A): CB 19.017 19.017 18.776 0.241 RESID 58 (A): H 7.335 7.335 7.761 -0.426 RESID 59 (N): N 116.209 116.209 118.184 -1.975 RESID 59 (N): HA 4.818 4.818 4.550 0.268 RESID 59 (N): C 175.372 175.372 176.503 -1.131 RESID 59 (N): CA 52.658 52.658 54.328 -1.670 RESID 59 (N): CB 39.109 39.109 39.177 -0.068 RESID 59 (N): H 7.617 7.617 8.385 -0.768 RESID 60 (Q): N 120.078 120.078 113.932 6.146 RESID 60 (Q): HA 4.212 4.212 4.001 0.211 RESID 60 (Q): C 176.218 176.218 174.486 1.732 RESID 60 (Q): CA 57.310 57.310 57.289 0.021 RESID 60 (Q): CB 28.650 28.650 25.715 2.935 RESID 60 (Q): H 8.116 8.116 8.586 -0.470 RESID 61 (A): N 122.298 122.298 119.101 3.197 RESID 61 (A): HA 4.318 4.318 4.523 -0.205 RESID 61 (A): C 177.964 177.964 178.009 -0.045 RESID 61 (A): CA 53.440 53.440 51.479 1.961 RESID 61 (A): CB 18.652 18.652 20.049 -1.397 RESID 61 (A): H 8.345 8.345 7.663 0.682 RESID 62 (S): N 113.232 113.232 115.151 -1.919 RESID 62 (S): HA 4.454 4.454 4.101 0.353 RESID 62 (S): C 174.747 174.747 174.719 0.028 RESID 62 (S): CA 58.197 58.197 61.029 -2.832 RESID 62 (S): CB 63.906 63.906 63.536 0.370 RESID 62 (S): H 8.011 8.011 8.591 -0.580 RESID 63 (A): N 125.573 125.573 119.558 6.015 RESID 63 (A): HA 4.183 4.183 4.407 -0.224 RESID 63 (A): C 178.091 178.091 176.203 1.888 RESID 63 (A): CA 53.006 53.006 52.126 0.880 RESID 63 (A): CB 18.756 18.756 19.318 -0.562 RESID 63 (A): H 8.323 8.323 8.215 0.108 RESID 64 (T): N 111.006 111.006 114.067 -3.061 RESID 64 (T): HA 4.495 4.495 4.691 -0.196 RESID 64 (T): C 175.346 175.346 173.511 1.835 RESID 64 (T): CA 61.903 61.903 61.527 0.376 RESID 64 (T): CB 69.903 69.903 72.039 -2.136 RESID 64 (T): H 8.071 8.071 7.872 0.199 RESID 65 (S): N 118.037 118.037 116.751 1.286 RESID 65 (S): HA 4.524 4.524 4.567 -0.043 RESID 65 (S): C 175.131 175.131 175.350 -0.219 RESID 65 (S): CA 59.795 59.795 59.846 -0.051 RESID 65 (S): CB 63.833 63.833 63.918 -0.085 RESID 65 (S): H 8.328 8.328 8.664 -0.336 RESID 66 (E): N 121.505 121.505 121.426 0.079 RESID 66 (E): HA 4.314 4.314 4.100 0.214 RESID 66 (E): C 176.394 176.394 175.788 0.606 RESID 66 (E): CA 56.995 56.995 58.521 -1.526 RESID 66 (E): CB 30.310 30.310 29.871 0.439 RESID 66 (E): H 8.368 8.368 8.705 -0.337 RESID 67 (E): N 119.409 119.409 112.726 6.683 RESID 67 (E): HA 4.291 4.291 4.688 -0.397 RESID 67 (E): C 175.079 175.079 174.938 0.141 RESID 67 (E): CA 56.480 56.480 54.339 2.142 RESID 67 (E): CB 29.931 29.931 31.743 -1.812 RESID 67 (E): H 8.074 8.074 7.835 0.239 RESID 68 (C): N 126.937 126.937 121.979 4.958 RESID 68 (C): HA 4.288 4.288 4.662 -0.374 RESID 68 (C): C 174.423 174.423 174.506 -0.083 RESID 68 (C): CA 59.809 59.809 60.229 -0.420 RESID 68 (C): CB 28.670 28.670 28.428 0.242 RESID 68 (C): H 8.340 8.340 8.670 -0.330 RESID 69 (T): N 116.442 116.442 110.545 5.897 RESID 69 (T): HA 4.891 4.891 5.003 -0.112 RESID 69 (T): C 175.561 175.561 172.985 2.576 RESID 69 (T): CA 60.817 60.817 60.902 -0.085 RESID 69 (T): CB 71.654 71.654 71.981 -0.327 RESID 69 (T): H 7.497 7.497 7.909 -0.412 RESID 70 (V): N 123.637 123.637 123.614 0.023 RESID 70 (V): HA 4.335 4.335 4.690 -0.355 RESID 70 (V): C 174.368 174.368 172.626 1.742 RESID 70 (V): CA 62.942 62.942 60.298 2.644 RESID 70 (V): CB 33.897 33.897 35.761 -1.864 RESID 70 (V): H 8.862 8.862 8.326 0.536 RESID 71 (A): N 128.540 128.540 128.451 0.089 RESID 71 (A): HA 5.286 5.286 5.140 0.146 RESID 71 (A): C 174.520 174.520 175.636 -1.116 RESID 71 (A): CA 50.772 50.772 50.241 0.531 RESID 71 (A): CB 23.975 23.975 22.962 1.012 RESID 71 (A): H 9.247 9.247 8.979 0.268 RESID 72 (W): N 120.167 120.167 122.182 -2.015 RESID 72 (W): HA 5.420 5.420 5.269 0.151 RESID 72 (W): C 177.182 177.182 176.926 0.256 RESID 72 (W): CA 56.763 56.763 55.353 1.410 RESID 72 (W): CB 32.630 32.630 31.936 0.694 RESID 72 (W): H 9.065 9.065 8.643 0.422 RESID 73 (G): N 110.755 110.755 108.501 2.254 RESID 73 (G): C 177.914 177.914 175.109 2.805 RESID 73 (G): CA 44.167 44.167 43.293 0.874 RESID 73 (G): H 9.128 9.128 9.525 -0.397 RESID 74 (V): N 122.747 122.747 125.208 -2.461 RESID 74 (V): HA 3.836 3.836 3.903 -0.067 RESID 74 (V): C 176.014 176.014 176.778 -0.764 RESID 74 (V): CA 64.993 64.993 64.895 0.098 RESID 74 (V): CB 31.720 31.720 31.933 -0.214 RESID 74 (V): H 8.299 8.299 8.295 0.004 RESID 75 (C): N 116.720 116.720 115.609 1.111 RESID 75 (C): HA 4.295 4.295 4.470 -0.175 RESID 75 (C): C 174.359 174.359 175.623 -1.264 RESID 75 (C): CA 58.217 58.217 57.761 0.456 RESID 75 (C): CB 29.701 29.701 25.309 4.392 RESID 75 (C): H 7.567 7.567 8.112 -0.545 RESID 76 (N): N 114.522 114.522 117.900 -3.378 RESID 76 (N): HA 4.434 4.434 4.294 0.140 RESID 76 (N): C 173.726 173.726 173.427 0.299 RESID 76 (N): CA 55.652 55.652 54.180 1.472 RESID 76 (N): CB 36.948 36.948 36.521 0.427 RESID 76 (N): H 8.060 8.060 8.147 -0.087 RESID 77 (H): N 117.754 117.754 116.646 1.108 RESID 77 (H): HA 4.717 4.717 4.757 -0.040 RESID 77 (H): C 172.650 172.650 173.315 -0.665 RESID 77 (H): CA 57.826 57.826 54.578 3.248 RESID 77 (H): CB 32.889 32.889 33.687 -0.798 RESID 77 (H): H 7.797 7.797 7.655 0.142 RESID 78 (A): N 122.889 122.889 122.966 -0.077 RESID 78 (A): HA 4.949 4.949 5.481 -0.532 RESID 78 (A): C 174.873 174.873 175.095 -0.222 RESID 78 (A): CA 49.529 49.529 51.605 -2.076 RESID 78 (A): CB 20.077 20.077 21.865 -1.788 RESID 78 (A): H 7.811 7.811 8.353 -0.542 RESID 79 (F): N 113.618 113.618 120.086 -6.468 RESID 79 (F): HA 4.699 4.699 4.755 -0.056 RESID 79 (F): C 176.138 176.138 174.656 1.482 RESID 79 (F): CA 55.349 55.349 56.910 -1.561 RESID 79 (F): CB 45.586 45.586 43.392 2.194 RESID 79 (F): H 8.377 8.377 8.898 -0.521 RESID 80 (H): N 118.823 118.823 120.397 -1.574 RESID 80 (H): HA 4.829 4.829 4.868 -0.039 RESID 80 (H): C 177.268 177.268 176.517 0.751 RESID 80 (H): CA 60.949 60.949 56.110 4.839 RESID 80 (H): CB 29.735 29.735 30.727 -0.992 RESID 80 (H): H 8.429 8.429 8.378 0.051 RESID 81 (F): N 129.040 129.040 126.478 2.562 RESID 81 (F): HA 4.339 4.339 4.298 0.041 RESID 81 (F): C 178.911 178.911 176.853 2.058 RESID 81 (F): CA 61.838 61.838 61.970 -0.132 RESID 81 (F): CB 39.056 39.056 39.455 -0.399 RESID 81 (F): H 9.881 9.881 8.795 1.086 RESID 82 (H): N 120.611 120.611 118.881 1.730 RESID 82 (H): HA 4.286 4.286 4.065 0.221 RESID 82 (H): C 177.694 177.694 177.364 0.330 RESID 82 (H): CA 58.904 58.904 59.883 -0.979 RESID 82 (H): CB 32.833 32.833 29.892 2.941 RESID 82 (H): H 10.457 10.457 8.431 2.026 RESID 83 (C): N 117.628 117.628 117.578 0.050 RESID 83 (C): HA 4.154 4.154 4.094 0.060 RESID 83 (C): C 177.768 177.768 177.039 0.729 RESID 83 (C): CA 62.968 62.968 62.191 0.776 RESID 83 (C): CB 28.904 28.904 26.270 2.634 RESID 83 (C): H 6.933 6.933 8.369 -1.436 RESID 84 (I): N 119.139 119.139 120.678 -1.539 RESID 84 (I): HA 3.842 3.842 3.473 0.369 RESID 84 (I): C 175.705 175.705 177.240 -1.535 RESID 84 (I): CA 59.877 59.877 63.324 -3.447 RESID 84 (I): CB 38.077 38.077 37.605 0.472 RESID 84 (I): H 8.290 8.290 8.843 -0.553 RESID 85 (S): N 118.224 118.224 116.288 1.936 RESID 85 (S): HA 3.995 3.995 4.089 -0.094 RESID 85 (S): C 176.097 176.097 176.781 -0.684 RESID 85 (S): CA 62.841 62.841 61.747 1.094 RESID 85 (S): CB 62.009 62.009 62.635 -0.626 RESID 85 (S): H 8.157 8.157 8.236 -0.079 RESID 86 (R): N 120.496 120.496 120.843 -0.347 RESID 86 (R): HA 4.024 4.024 4.042 -0.018 RESID 86 (R): C 179.382 179.382 178.525 0.857 RESID 86 (R): CA 59.865 59.865 58.486 1.379 RESID 86 (R): CB 29.860 29.860 29.629 0.231 RESID 86 (R): H 7.174 7.174 7.670 -0.496 RESID 87 (W): N 123.951 123.951 121.758 2.193 RESID 87 (W): HA 4.159 4.159 4.218 -0.059 RESID 87 (W): C 177.572 177.572 178.107 -0.535 RESID 87 (W): CA 60.924 60.924 60.274 0.650 RESID 87 (W): CB 29.246 29.246 29.449 -0.203 RESID 87 (W): H 7.981 7.981 8.047 -0.066 RESID 88 (L): N 116.707 116.707 117.149 -0.442 RESID 88 (L): HA 4.763 4.763 4.396 0.367 RESID 88 (L): C 178.008 178.008 178.788 -0.780 RESID 88 (L): CA 55.728 55.728 56.533 -0.805 RESID 88 (L): CB 42.196 42.196 41.790 0.406 RESID 88 (L): H 8.246 8.246 8.226 0.020 RESID 89 (K): N 117.240 117.240 117.849 -0.609 RESID 89 (K): HA 4.081 4.081 4.015 0.066 RESID 89 (K): C 178.385 178.385 177.694 0.691 RESID 89 (K): CA 58.911 58.911 58.622 0.289 RESID 89 (K): CB 32.304 32.304 32.591 -0.287 RESID 89 (K): H 7.309 7.309 7.716 -0.407 RESID 90 (T): N 106.446 106.446 110.558 -4.112 RESID 90 (T): HA 4.383 4.383 4.190 0.193 RESID 90 (T): C 173.919 173.919 173.860 0.059 RESID 90 (T): CA 62.069 62.069 62.201 -0.132 RESID 90 (T): CB 70.133 70.133 69.923 0.210 RESID 90 (T): H 7.452 7.452 7.318 0.134 RESID 91 (R): N 121.616 121.616 119.505 2.111 RESID 91 (R): HA 4.405 4.405 4.415 -0.010 RESID 91 (R): C 174.754 174.754 174.386 0.368 RESID 91 (R): CA 54.833 54.833 54.099 0.734 RESID 91 (R): CB 33.885 33.885 31.990 1.895 RESID 91 (R): H 7.426 7.426 7.759 -0.333 RESID 92 (Q): N 118.161 118.161 119.731 -1.570 RESID 92 (Q): HA 4.708 4.708 4.495 0.213 RESID 92 (Q): C 176.437 176.437 174.549 1.888 RESID 92 (Q): CA 55.783 55.783 55.299 0.484 RESID 92 (Q): CB 28.958 28.958 29.603 -0.645 RESID 92 (Q): H 8.526 8.526 8.643 -0.117 RESID 93 (V): N 109.557 109.557 112.365 -2.808 RESID 93 (V): HA 5.065 5.065 4.936 0.129 RESID 93 (V): C 174.806 174.806 175.466 -0.660 RESID 93 (V): CA 58.348 58.348 59.299 -0.951 RESID 93 (V): CB 35.308 35.308 34.807 0.500 RESID 93 (V): H 7.083 7.083 7.269 -0.186 RESID 94 (C): N 123.889 123.889 122.355 1.534 RESID 94 (C): HA 4.504 4.504 4.532 -0.028 RESID 94 (C): CA 56.860 56.860 61.177 -4.317 RESID 94 (C): CB 30.765 30.765 26.823 3.942 RESID 94 (C): H 9.020 9.020 9.239 -0.219 RESID 95 (P): HA 4.080 4.080 4.138 -0.058 RESID 95 (P): C 177.037 177.037 176.611 0.426 RESID 95 (P): CA 63.998 63.998 65.115 -1.117 RESID 95 (P): CB 31.662 31.662 31.210 0.452 RESID 96 (L): N 118.497 118.497 116.573 1.924 RESID 96 (L): HA 4.316 4.316 4.197 0.119 RESID 96 (L): C 177.797 177.797 178.337 -0.540 RESID 96 (L): CA 55.812 55.812 56.828 -1.016 RESID 96 (L): CB 43.074 43.074 41.348 1.726 RESID 96 (L): H 8.798 8.798 7.730 1.068 RESID 97 (D): N 114.958 114.958 118.929 -3.971 RESID 97 (D): HA 4.952 4.952 4.608 0.344 RESID 97 (D): C 175.946 175.946 176.808 -0.862 RESID 97 (D): CA 54.712 54.712 55.489 -0.777 RESID 97 (D): CB 43.183 43.183 40.750 2.433 RESID 97 (D): H 7.396 7.396 8.172 -0.776 RESID 98 (N): N 115.407 115.407 116.042 -0.635 RESID 98 (N): HA 4.424 4.424 4.529 -0.105 RESID 98 (N): C 173.934 173.934 173.925 0.009 RESID 98 (N): CA 55.302 55.302 54.236 1.066 RESID 98 (N): CB 38.996 38.996 37.897 1.099 RESID 98 (N): H 8.332 8.332 7.912 0.420 RESID 99 (R): N 119.005 119.005 117.960 1.045 RESID 99 (R): HA 4.472 4.472 4.595 -0.123 RESID 99 (R): C 176.631 176.631 175.223 1.408 RESID 99 (R): CA 55.821 55.821 54.493 1.328 RESID 99 (R): CB 30.970 30.970 32.023 -1.053 RESID 99 (R): H 8.825 8.825 8.270 0.555 RESID 100 (E): N 122.676 122.676 122.601 0.075 RESID 100 (E): HA 4.150 4.150 4.345 -0.195 RESID 100 (E): C 176.647 176.647 175.992 0.655 RESID 100 (E): CA 58.348 58.348 57.297 1.051 RESID 100 (E): CB 29.734 29.734 30.078 -0.344 RESID 100 (E): H 8.869 8.869 8.734 0.135 RESID 101 (W): N 126.288 126.288 130.094 -3.806 RESID 101 (W): HA 4.603 4.603 4.704 -0.101 RESID 101 (W): C 175.786 175.786 175.437 0.349 RESID 101 (W): CA 57.935 57.935 57.625 0.310 RESID 101 (W): CB 29.758 29.758 30.062 -0.304 RESID 101 (W): H 8.437 8.437 7.996 0.441 RESID 102 (E): N 127.912 127.912 125.578 2.334 RESID 102 (E): HA 4.272 4.272 4.342 -0.070 RESID 102 (E): C 174.791 174.791 174.163 0.628 RESID 102 (E): CA 54.724 54.724 53.971 0.753 RESID 102 (E): CB 33.255 33.255 33.410 -0.155 RESID 102 (E): H 7.319 7.319 7.463 -0.144 RESID 103 (F): N 122.445 122.445 122.891 -0.446 RESID 103 (F): HA 4.368 4.368 4.875 -0.507 RESID 103 (F): C 176.419 176.419 176.359 0.060 RESID 103 (F): CA 60.070 60.070 58.302 1.768 RESID 103 (F): CB 39.874 39.874 39.667 0.207 RESID 103 (F): H 8.827 8.827 8.796 0.031 RESID 104 (Q): N 122.896 122.896 127.224 -4.328 RESID 104 (Q): HA 4.286 4.286 4.317 -0.031 RESID 104 (Q): C 175.487 175.487 175.254 0.233 RESID 104 (Q): CA 56.270 56.270 57.697 -1.427 RESID 104 (Q): CB 30.546 30.546 30.009 0.536 RESID 104 (Q): H 9.119 9.119 8.765 0.354 RESID 105 (K): N 121.917 121.917 118.192 3.725 RESID 105 (K): HA 4.436 4.436 4.656 -0.220 RESID 105 (K): C 175.219 175.219 175.308 -0.089 RESID 105 (K): CA 56.282 56.282 55.900 0.382 RESID 105 (K): CB 33.804 33.804 34.148 -0.344 RESID 105 (K): H 8.308 8.308 7.812 0.496 RESID 106 (Y): N 121.451 121.451 122.829 -1.378 RESID 106 (Y): HA 4.814 4.814 4.602 0.212 RESID 106 (Y): C 176.017 176.017 174.540 1.477 RESID 106 (Y): CA 57.828 57.828 57.327 0.501 RESID 106 (Y): CB 39.606 39.606 38.413 1.194 RESID 106 (Y): H 8.431 8.431 8.752 -0.321 RESID 107 (G): N 110.965 110.965 106.186 4.779 RESID 107 (G): C 172.723 172.723 171.914 0.809 RESID 107 (G): CA 45.282 45.282 43.874 1.408 RESID 107 (G): H 8.395 8.395 7.079 1.316 N HA C CA CB H RESID 36 (D): 4.122 -0.132 1.384 0.942 -1.029 0.069 RESID 37 (I): 3.813 -0.353 0.758 1.402 -1.507 -0.193 RESID 38 (V): 2.420 -0.089 -0.634 -0.196 0.506 -0.233 RESID 39 (V): -3.395 0.361 -0.654 -1.440 1.298 -0.542 RESID 40 (D): 4.175 -0.199 -0.734 -0.753 0.669 0.001 RESID 41 (N): -1.822 0.034 0.792 0.065 -0.105 0.229 RESID 42 (C): -0.135 -0.145 1.223 -0.082 4.412 -0.182 RESID 43 (A): 0.868 -0.087 -0.873 -0.717 0.932 0.675 RESID 44 (I): -0.972 0.092 -1.057 0.450 1.209 0.094 RESID 45 (C): 3.086 0.386 0.408 1.555 2.507 0.006 RESID 46 (R): -1.777 -0.080 0.711 2.774 -0.482 0.119 RESID 47 (N): 5.517 -0.123 1.886 -2.377 -3.110 1.200 RESID 48 (H): 3.378 0.037 0.725 0.814 -0.584 0.401 RESID 49 (I): 0.858 -0.299 ----- -2.752 0.143 -0.493 RESID 50 (M): ----- -0.423 2.904 -0.054 -0.786 ----- RESID 51 (D): -2.385 -0.118 2.004 -3.225 -0.148 -0.183 RESID 52 (L): -1.452 0.001 0.593 0.098 0.368 -0.092 RESID 53 (C): 3.406 -0.709 -1.585 -0.518 2.785 -0.141 RESID 54 (I): -2.877 0.209 -1.213 -1.598 1.787 -2.123 RESID 55 (E): 3.961 -0.173 0.369 1.217 0.962 -0.846 RESID 56 (C): 7.396 -0.379 0.810 2.890 3.494 0.389 RESID 57 (Q): -3.640 -0.161 -0.069 0.303 1.482 0.085 RESID 58 (A): -2.253 0.129 -1.055 0.165 0.241 -0.426 RESID 59 (N): -1.975 0.268 -1.131 -1.670 -0.068 -0.768 RESID 60 (Q): 6.146 0.211 1.732 0.021 2.935 -0.470 RESID 61 (A): 3.197 -0.205 -0.045 1.961 -1.397 0.682 RESID 62 (S): -1.919 0.353 0.028 -2.832 0.370 -0.580 RESID 63 (A): 6.015 -0.224 1.888 0.880 -0.562 0.108 RESID 64 (T): -3.061 -0.196 1.835 0.376 -2.136 0.199 RESID 65 (S): 1.286 -0.043 -0.219 -0.051 -0.085 -0.336 RESID 66 (E): 0.079 0.214 0.606 -1.526 0.439 -0.337 RESID 67 (E): 6.683 -0.397 0.141 2.142 -1.812 0.239 RESID 68 (C): 4.958 -0.374 -0.083 -0.420 0.242 -0.330 RESID 69 (T): 5.897 -0.112 2.576 -0.085 -0.327 -0.412 RESID 70 (V): 0.023 -0.355 1.742 2.644 -1.864 0.536 RESID 71 (A): 0.089 0.146 -1.116 0.531 1.012 0.268 RESID 72 (W): -2.015 0.151 0.256 1.410 0.694 0.422 RESID 73 (G): 2.254 ----- 2.805 0.874 ----- -0.397 RESID 74 (V): -2.461 -0.067 -0.764 0.098 -0.214 0.004 RESID 75 (C): 1.111 -0.175 -1.264 0.456 4.392 -0.545 RESID 76 (N): -3.378 0.140 0.299 1.472 0.427 -0.087 RESID 77 (H): 1.108 -0.040 -0.665 3.248 -0.798 0.142 RESID 78 (A): -0.077 -0.532 -0.222 -2.076 -1.788 -0.542 RESID 79 (F): -6.468 -0.056 1.482 -1.561 2.194 -0.521 RESID 80 (H): -1.574 -0.039 0.751 4.839 -0.992 0.051 RESID 81 (F): 2.562 0.041 2.058 -0.132 -0.399 1.086 RESID 82 (H): 1.730 0.221 0.330 -0.979 2.941 2.026 RESID 83 (C): 0.050 0.060 0.729 0.776 2.634 -1.436 RESID 84 (I): -1.539 0.369 -1.535 -3.447 0.472 -0.553 RESID 85 (S): 1.936 -0.094 -0.684 1.094 -0.626 -0.079 RESID 86 (R): -0.347 -0.018 0.857 1.379 0.231 -0.496 RESID 87 (W): 2.193 -0.059 -0.535 0.650 -0.203 -0.066 RESID 88 (L): -0.442 0.367 -0.780 -0.805 0.406 0.020 RESID 89 (K): -0.609 0.066 0.691 0.289 -0.287 -0.407 RESID 90 (T): -4.112 0.193 0.059 -0.132 0.210 0.134 RESID 91 (R): 2.111 -0.010 0.368 0.734 1.895 -0.333 RESID 92 (Q): -1.570 0.213 1.888 0.484 -0.645 -0.117 RESID 93 (V): -2.808 0.129 -0.660 -0.951 0.500 -0.186 RESID 94 (C): 1.534 -0.028 ----- -4.317 3.942 -0.219 RESID 95 (P): ----- -0.058 0.426 -1.117 0.452 ----- RESID 96 (L): 1.924 0.119 -0.540 -1.016 1.726 1.068 RESID 97 (D): -3.971 0.344 -0.862 -0.777 2.433 -0.776 RESID 98 (N): -0.635 -0.105 0.009 1.066 1.099 0.420 RESID 99 (R): 1.045 -0.123 1.408 1.328 -1.053 0.555 RESID 100 (E): 0.075 -0.195 0.655 1.051 -0.344 0.135 RESID 101 (W): -3.806 -0.101 0.349 0.310 -0.304 0.441 RESID 102 (E): 2.334 -0.070 0.628 0.753 -0.155 -0.144 RESID 103 (F): -0.446 -0.507 0.060 1.768 0.207 0.031 RESID 104 (Q): -4.328 -0.031 0.233 -1.427 0.536 0.354 RESID 105 (K): 3.725 -0.220 -0.089 0.382 -0.344 0.496 RESID 106 (Y): -1.378 0.212 1.477 0.501 1.194 -0.321 RESID 107 (G): 4.779 ----- 0.809 1.408 ----- 1.316 DATA CS_STAT_INFO N RMS: 3.117 ppm Count: 71 Average Difference: -0.488 +/- 3.100 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 75 Average Difference: 0.036 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.116 ppm Count: 71 Average Difference: -0.343 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 1.591 ppm Count: 73 Average Difference: -0.096 +/- 1.600 ppm DATA CS_STAT_INFO CB RMS: 1.571 ppm Count: 71 Average Difference: -0.443 +/- 1.518 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 71 Average Difference: 0.034 +/- 0.602 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 35 (W): N 118.681 118.681 123.761 -5.080 RESID 35 (W): HA 4.643 4.643 4.842 -0.199 RESID 35 (W): C 175.833 175.833 176.270 -0.437 RESID 35 (W): CA 56.900 56.900 57.029 -0.129 RESID 35 (W): CB 29.375 29.375 30.377 -1.002 RESID 35 (W): H 7.831 7.831 8.427 -0.596 RESID 36 (D): N 121.178 121.178 122.685 -1.507 RESID 36 (D): HA 4.574 4.574 4.725 -0.151 RESID 36 (D): C 175.821 175.821 176.579 -0.758 RESID 36 (D): CA 54.622 54.622 52.887 1.735 RESID 36 (D): CB 41.150 41.150 43.849 -2.699 RESID 36 (D): H 8.111 8.111 8.304 -0.193 RESID 37 (I): N 120.177 120.177 116.654 3.523 RESID 37 (I): HA 4.156 4.156 4.362 -0.206 RESID 37 (I): C 175.817 175.817 175.393 0.424 RESID 37 (I): CA 61.638 61.638 61.133 0.505 RESID 37 (I): CB 39.034 39.034 37.939 1.095 RESID 37 (I): H 7.820 7.820 8.157 -0.337 RESID 38 (V): N 124.844 124.844 122.459 2.385 RESID 38 (V): HA 4.160 4.160 4.250 -0.090 RESID 38 (V): C 176.102 176.102 176.403 -0.301 RESID 38 (V): CA 62.055 62.055 61.474 0.581 RESID 38 (V): CB 32.764 32.764 33.886 -1.122 RESID 38 (V): H 8.203 8.203 8.369 -0.166 RESID 39 (V): N 123.813 123.813 126.427 -2.614 RESID 39 (V): HA 4.138 4.138 3.785 0.353 RESID 39 (V): C 174.919 174.919 176.291 -1.372 RESID 39 (V): CA 62.605 62.605 64.815 -2.210 RESID 39 (V): CB 32.825 32.825 32.084 0.741 RESID 39 (V): H 8.163 8.163 8.904 -0.741 RESID 40 (D): N 122.074 122.074 116.726 5.348 RESID 40 (D): HA 4.468 4.468 4.556 -0.088 RESID 40 (D): C 174.408 174.408 175.272 -0.864 RESID 40 (D): CA 54.389 54.389 54.911 -0.522 RESID 40 (D): CB 41.155 41.155 40.452 0.703 RESID 40 (D): H 8.154 8.154 8.386 -0.232 RESID 41 (N): N 115.983 115.983 117.454 -1.471 RESID 41 (N): HA 4.762 4.762 5.015 -0.253 RESID 41 (N): C 174.643 174.643 174.032 0.611 RESID 41 (N): CA 52.326 52.326 51.976 0.350 RESID 41 (N): CB 40.384 40.384 41.280 -0.896 RESID 41 (N): H 7.901 7.901 7.634 0.267 RESID 42 (C): N 123.612 123.612 122.970 0.642 RESID 42 (C): HA 4.286 4.286 4.617 -0.331 RESID 42 (C): C 176.756 176.756 175.644 1.112 RESID 42 (C): CA 58.800 58.800 58.657 0.143 RESID 42 (C): CB 30.773 30.773 26.159 4.614 RESID 42 (C): H 8.503 8.503 8.918 -0.415 RESID 43 (A): N 132.181 132.181 132.266 -0.085 RESID 43 (A): HA 4.165 4.165 4.280 -0.115 RESID 43 (A): C 177.706 177.706 178.770 -1.064 RESID 43 (A): CA 53.643 53.643 54.525 -0.882 RESID 43 (A): CB 19.411 19.411 18.878 0.533 RESID 43 (A): H 9.493 9.493 9.016 0.477 RESID 44 (I): N 116.079 116.079 117.577 -1.498 RESID 44 (I): HA 3.796 3.796 3.693 0.103 RESID 44 (I): C 176.208 176.208 176.256 -0.048 RESID 44 (I): CA 64.532 64.532 63.893 0.639 RESID 44 (I): CB 39.092 39.092 37.974 1.118 RESID 44 (I): H 7.956 7.956 7.785 0.171 RESID 45 (C): N 116.456 116.456 112.486 3.970 RESID 45 (C): HA 5.024 5.024 4.601 0.423 RESID 45 (C): C 175.747 175.747 174.887 0.860 RESID 45 (C): CA 59.181 59.181 57.554 1.627 RESID 45 (C): CB 32.878 32.878 29.723 3.155 RESID 45 (C): H 7.818 7.818 7.602 0.216 RESID 46 (R): N 117.125 117.125 120.082 -2.957 RESID 46 (R): HA 4.005 4.005 3.961 0.044 RESID 46 (R): C 175.539 175.539 174.208 1.331 RESID 46 (R): CA 59.784 59.784 56.653 3.131 RESID 46 (R): CB 26.594 26.594 27.788 -1.194 RESID 46 (R): H 8.511 8.511 8.586 -0.075 RESID 47 (N): N 121.377 121.377 116.070 5.307 RESID 47 (N): HA 5.012 5.012 4.951 0.061 RESID 47 (N): C 175.537 175.537 173.649 1.888 RESID 47 (N): CA 49.022 49.022 51.925 -2.903 RESID 47 (N): CB 39.015 39.015 41.344 -2.329 RESID 47 (N): H 8.720 8.720 7.497 1.223 RESID 48 (H): N 122.235 122.235 120.425 1.810 RESID 48 (H): HA 4.499 4.499 4.741 -0.242 RESID 48 (H): C 177.722 177.722 175.541 2.181 RESID 48 (H): CA 58.872 58.872 57.259 1.613 RESID 48 (H): CB 30.720 30.720 31.085 -0.365 RESID 48 (H): H 9.226 9.226 8.714 0.512 RESID 49 (I): N 126.643 126.643 125.756 0.887 RESID 49 (I): HA 3.400 3.400 3.677 -0.277 RESID 49 (I): CA 61.488 61.488 62.133 -0.645 RESID 49 (I): CB 38.971 38.971 38.601 0.370 RESID 49 (I): H 7.991 7.991 7.879 0.112 RESID 50 (M): HA 4.268 4.268 4.270 -0.002 RESID 50 (M): C 177.236 177.236 174.589 2.647 RESID 50 (M): CA 54.795 54.795 56.684 -1.889 RESID 50 (M): CB 31.357 31.357 31.292 0.065 RESID 51 (D): N 121.143 121.143 117.810 3.333 RESID 51 (D): HA 5.013 5.013 5.480 -0.467 RESID 51 (D): C 176.770 176.770 175.292 1.478 RESID 51 (D): CA 50.103 50.103 52.146 -2.043 RESID 51 (D): CB 43.285 43.285 44.111 -0.826 RESID 51 (D): H 7.854 7.854 7.947 -0.093 RESID 52 (L): N 119.501 119.501 120.954 -1.453 RESID 52 (L): HA 4.346 4.346 4.289 0.057 RESID 52 (L): C 177.049 177.049 176.332 0.717 RESID 52 (L): CA 55.431 55.431 55.761 -0.330 RESID 52 (L): CB 43.355 43.355 42.775 0.580 RESID 52 (L): H 8.484 8.484 8.562 -0.078 RESID 53 (C): N 120.790 120.790 118.603 2.187 RESID 53 (C): HA 3.846 3.846 4.541 -0.695 RESID 53 (C): C 175.247 175.247 176.451 -1.204 RESID 53 (C): CA 57.831 57.831 58.177 -0.346 RESID 53 (C): CB 31.644 31.644 28.492 3.152 RESID 53 (C): H 8.151 8.151 8.080 0.071 RESID 54 (I): N 116.790 116.790 120.209 -3.419 RESID 54 (I): HA 3.935 3.935 3.701 0.234 RESID 54 (I): C 176.615 176.615 177.862 -1.247 RESID 54 (I): CA 63.906 63.906 65.094 -1.188 RESID 54 (I): CB 39.034 39.034 37.157 1.877 RESID 54 (I): H 6.626 6.626 8.673 -2.047 RESID 55 (E): N 123.451 123.451 119.870 3.581 RESID 55 (E): HA 4.154 4.154 4.152 0.002 RESID 55 (E): C 179.075 179.075 178.835 0.240 RESID 55 (E): CA 59.781 59.781 58.922 0.859 RESID 55 (E): CB 30.464 30.464 29.307 1.157 RESID 55 (E): H 7.642 7.642 8.569 -0.927 RESID 56 (C): N 124.445 124.445 116.990 7.455 RESID 56 (C): HA 3.988 3.988 4.090 -0.102 RESID 56 (C): C 178.290 178.290 177.006 1.284 RESID 56 (C): CA 64.978 64.978 62.605 2.373 RESID 56 (C): CB 29.652 29.652 25.985 3.667 RESID 56 (C): H 8.676 8.676 8.302 0.374 RESID 57 (Q): N 117.736 117.736 120.273 -2.537 RESID 57 (Q): HA 3.892 3.892 3.967 -0.075 RESID 57 (Q): C 177.428 177.428 177.985 -0.557 RESID 57 (Q): CA 58.872 58.872 58.689 0.183 RESID 57 (Q): CB 28.828 28.828 27.878 0.950 RESID 57 (Q): H 8.419 8.419 7.950 0.469 RESID 58 (A): N 119.578 119.578 121.909 -2.331 RESID 58 (A): HA 4.277 4.277 4.123 0.154 RESID 58 (A): C 178.087 178.087 179.108 -1.021 RESID 58 (A): CA 53.522 53.522 53.889 -0.367 RESID 58 (A): CB 19.017 19.017 18.086 0.931 RESID 58 (A): H 7.335 7.335 7.650 -0.315 RESID 59 (N): N 116.209 116.209 116.367 -0.158 RESID 59 (N): HA 4.818 4.818 4.528 0.290 RESID 59 (N): C 175.372 175.372 174.997 0.375 RESID 59 (N): CA 52.658 52.658 55.235 -2.577 RESID 59 (N): CB 39.109 39.109 39.542 -0.433 RESID 59 (N): H 7.617 7.617 8.255 -0.638 RESID 60 (Q): N 120.078 120.078 116.130 3.948 RESID 60 (Q): HA 4.212 4.212 3.993 0.219 RESID 60 (Q): C 176.218 176.218 173.673 2.545 RESID 60 (Q): CA 57.310 57.310 56.147 1.163 RESID 60 (Q): CB 28.650 28.650 27.563 1.087 RESID 60 (Q): H 8.116 8.116 7.818 0.298 RESID 61 (A): N 122.298 122.298 128.926 -6.628 RESID 61 (A): HA 4.318 4.318 4.513 -0.195 RESID 61 (A): C 177.964 177.964 176.098 1.866 RESID 61 (A): CA 53.440 53.440 51.183 2.257 RESID 61 (A): CB 18.652 18.652 19.433 -0.781 RESID 61 (A): H 8.345 8.345 8.407 -0.062 RESID 62 (S): N 113.232 113.232 119.598 -6.366 RESID 62 (S): HA 4.454 4.454 4.572 -0.118 RESID 62 (S): C 174.747 174.747 174.014 0.733 RESID 62 (S): CA 58.197 58.197 58.573 -0.376 RESID 62 (S): CB 63.906 63.906 61.786 2.120 RESID 62 (S): H 8.011 8.011 8.228 -0.217 RESID 63 (A): N 125.573 125.573 128.791 -3.218 RESID 63 (A): HA 4.183 4.183 4.494 -0.311 RESID 63 (A): C 178.091 178.091 176.099 1.992 RESID 63 (A): CA 53.006 53.006 52.986 0.020 RESID 63 (A): CB 18.756 18.756 19.744 -0.988 RESID 63 (A): H 8.323 8.323 7.698 0.625 RESID 64 (T): N 111.006 111.006 116.352 -5.346 RESID 64 (T): HA 4.495 4.495 4.623 -0.128 RESID 64 (T): C 175.346 175.346 173.755 1.591 RESID 64 (T): CA 61.903 61.903 62.299 -0.396 RESID 64 (T): CB 69.903 69.903 71.691 -1.788 RESID 64 (T): H 8.071 8.071 8.100 -0.029 RESID 65 (S): N 118.037 118.037 119.847 -1.810 RESID 65 (S): HA 4.524 4.524 4.505 0.019 RESID 65 (S): C 175.131 175.131 175.124 0.007 RESID 65 (S): CA 59.795 59.795 59.076 0.719 RESID 65 (S): CB 63.833 63.833 63.899 -0.066 RESID 65 (S): H 8.328 8.328 8.671 -0.343 RESID 66 (E): N 121.505 121.505 120.773 0.732 RESID 66 (E): HA 4.314 4.314 4.149 0.165 RESID 66 (E): C 176.394 176.394 176.016 0.378 RESID 66 (E): CA 56.995 56.995 58.906 -1.911 RESID 66 (E): CB 30.310 30.310 30.059 0.251 RESID 66 (E): H 8.368 8.368 8.380 -0.012 RESID 67 (E): N 119.409 119.409 112.974 6.435 RESID 67 (E): HA 4.291 4.291 4.650 -0.359 RESID 67 (E): C 175.079 175.079 174.913 0.166 RESID 67 (E): CA 56.480 56.480 55.146 1.334 RESID 67 (E): CB 29.931 29.931 31.407 -1.476 RESID 67 (E): H 8.074 8.074 7.860 0.214 RESID 68 (C): N 126.937 126.937 123.361 3.576 RESID 68 (C): HA 4.288 4.288 4.388 -0.100 RESID 68 (C): C 174.423 174.423 174.171 0.252 RESID 68 (C): CA 59.809 59.809 60.545 -0.736 RESID 68 (C): CB 28.670 28.670 28.406 0.264 RESID 68 (C): H 8.340 8.340 8.612 -0.272 RESID 69 (T): N 116.442 116.442 110.225 6.217 RESID 69 (T): HA 4.891 4.891 4.638 0.253 RESID 69 (T): C 175.561 175.561 173.175 2.386 RESID 69 (T): CA 60.817 60.817 60.370 0.447 RESID 69 (T): CB 71.654 71.654 71.949 -0.295 RESID 69 (T): H 7.497 7.497 7.943 -0.446 RESID 70 (V): N 123.637 123.637 122.449 1.188 RESID 70 (V): HA 4.335 4.335 4.689 -0.354 RESID 70 (V): C 174.368 174.368 172.879 1.489 RESID 70 (V): CA 62.942 62.942 60.800 2.142 RESID 70 (V): CB 33.897 33.897 36.010 -2.112 RESID 70 (V): H 8.862 8.862 8.590 0.272 RESID 71 (A): N 128.540 128.540 127.934 0.606 RESID 71 (A): HA 5.286 5.286 5.072 0.214 RESID 71 (A): C 174.520 174.520 175.396 -0.876 RESID 71 (A): CA 50.772 50.772 50.424 0.348 RESID 71 (A): CB 23.975 23.975 22.962 1.013 RESID 71 (A): H 9.247 9.247 8.855 0.392 RESID 72 (W): N 120.167 120.167 122.001 -1.834 RESID 72 (W): HA 5.420 5.420 5.195 0.225 RESID 72 (W): C 177.182 177.182 176.794 0.388 RESID 72 (W): CA 56.763 56.763 55.309 1.454 RESID 72 (W): CB 32.630 32.630 32.025 0.605 RESID 72 (W): H 9.065 9.065 8.918 0.147 RESID 73 (G): N 110.755 110.755 108.654 2.101 RESID 73 (G): C 177.914 177.914 174.599 3.315 RESID 73 (G): CA 44.167 44.167 43.439 0.728 RESID 73 (G): H 9.128 9.128 9.543 -0.415 RESID 74 (V): N 122.747 122.747 125.199 -2.452 RESID 74 (V): HA 3.836 3.836 3.914 -0.078 RESID 74 (V): C 176.014 176.014 176.952 -0.938 RESID 74 (V): CA 64.993 64.993 65.417 -0.424 RESID 74 (V): CB 31.720 31.720 31.831 -0.111 RESID 74 (V): H 8.299 8.299 8.400 -0.101 RESID 75 (C): N 116.720 116.720 120.277 -3.557 RESID 75 (C): HA 4.295 4.295 4.332 -0.037 RESID 75 (C): C 174.359 174.359 175.240 -0.881 RESID 75 (C): CA 58.217 58.217 59.031 -0.814 RESID 75 (C): CB 29.701 29.701 25.820 3.881 RESID 75 (C): H 7.567 7.567 8.133 -0.566 RESID 76 (N): N 114.522 114.522 118.043 -3.521 RESID 76 (N): HA 4.434 4.434 4.289 0.145 RESID 76 (N): C 173.726 173.726 173.382 0.344 RESID 76 (N): CA 55.652 55.652 54.443 1.209 RESID 76 (N): CB 36.948 36.948 36.465 0.484 RESID 76 (N): H 8.060 8.060 8.090 -0.030 RESID 77 (H): N 117.754 117.754 117.621 0.133 RESID 77 (H): HA 4.717 4.717 4.760 -0.043 RESID 77 (H): C 172.650 172.650 172.946 -0.296 RESID 77 (H): CA 57.826 57.826 54.798 3.028 RESID 77 (H): CB 32.889 32.889 34.120 -1.231 RESID 77 (H): H 7.797 7.797 7.574 0.223 RESID 78 (A): N 122.889 122.889 123.014 -0.125 RESID 78 (A): HA 4.949 4.949 5.422 -0.473 RESID 78 (A): C 174.873 174.873 174.997 -0.124 RESID 78 (A): CA 49.529 49.529 51.363 -1.834 RESID 78 (A): CB 20.077 20.077 21.981 -1.904 RESID 78 (A): H 7.811 7.811 8.379 -0.568 RESID 79 (F): N 113.618 113.618 119.907 -6.289 RESID 79 (F): HA 4.699 4.699 4.777 -0.078 RESID 79 (F): C 176.138 176.138 174.701 1.437 RESID 79 (F): CA 55.349 55.349 56.942 -1.593 RESID 79 (F): CB 45.586 45.586 43.396 2.190 RESID 79 (F): H 8.377 8.377 8.821 -0.444 RESID 80 (H): N 118.823 118.823 120.137 -1.314 RESID 80 (H): HA 4.829 4.829 4.868 -0.039 RESID 80 (H): C 177.268 177.268 176.582 0.686 RESID 80 (H): CA 60.949 60.949 56.143 4.806 RESID 80 (H): CB 29.735 29.735 30.858 -1.123 RESID 80 (H): H 8.429 8.429 8.457 -0.028 RESID 81 (F): N 129.040 129.040 126.325 2.715 RESID 81 (F): HA 4.339 4.339 4.290 0.049 RESID 81 (F): C 178.911 178.911 177.047 1.864 RESID 81 (F): CA 61.838 61.838 62.001 -0.163 RESID 81 (F): CB 39.056 39.056 39.462 -0.406 RESID 81 (F): H 9.881 9.881 8.552 1.329 RESID 82 (H): N 120.611 120.611 119.210 1.401 RESID 82 (H): HA 4.286 4.286 3.996 0.290 RESID 82 (H): C 177.694 177.694 176.967 0.727 RESID 82 (H): CA 58.904 58.904 60.017 -1.113 RESID 82 (H): CB 32.833 32.833 29.937 2.896 RESID 82 (H): H 10.457 10.457 8.506 1.951 RESID 83 (C): N 117.628 117.628 117.469 0.159 RESID 83 (C): HA 4.154 4.154 4.112 0.042 RESID 83 (C): C 177.768 177.768 177.035 0.733 RESID 83 (C): CA 62.968 62.968 62.239 0.729 RESID 83 (C): CB 28.904 28.904 26.298 2.606 RESID 83 (C): H 6.933 6.933 8.418 -1.485 RESID 84 (I): N 119.139 119.139 120.664 -1.525 RESID 84 (I): HA 3.842 3.842 3.511 0.331 RESID 84 (I): C 175.705 175.705 177.127 -1.422 RESID 84 (I): CA 59.877 59.877 63.527 -3.650 RESID 84 (I): CB 38.077 38.077 37.734 0.343 RESID 84 (I): H 8.290 8.290 8.829 -0.539 RESID 85 (S): N 118.224 118.224 116.718 1.506 RESID 85 (S): HA 3.995 3.995 3.969 0.026 RESID 85 (S): C 176.097 176.097 176.342 -0.245 RESID 85 (S): CA 62.841 62.841 62.446 0.395 RESID 85 (S): CB 62.009 62.009 62.365 -0.356 RESID 85 (S): H 8.157 8.157 8.395 -0.238 RESID 86 (R): N 120.496 120.496 122.952 -2.456 RESID 86 (R): HA 4.024 4.024 4.083 -0.059 RESID 86 (R): C 179.382 179.382 178.208 1.174 RESID 86 (R): CA 59.865 59.865 58.477 1.388 RESID 86 (R): CB 29.860 29.860 29.514 0.346 RESID 86 (R): H 7.174 7.174 7.642 -0.468 RESID 87 (W): N 123.951 123.951 120.533 3.418 RESID 87 (W): HA 4.159 4.159 4.294 -0.135 RESID 87 (W): C 177.572 177.572 178.201 -0.629 RESID 87 (W): CA 60.924 60.924 60.104 0.820 RESID 87 (W): CB 29.246 29.246 29.666 -0.420 RESID 87 (W): H 7.981 7.981 8.123 -0.142 RESID 88 (L): N 116.707 116.707 116.844 -0.137 RESID 88 (L): HA 4.763 4.763 4.204 0.559 RESID 88 (L): C 178.008 178.008 178.666 -0.658 RESID 88 (L): CA 55.728 55.728 56.589 -0.861 RESID 88 (L): CB 42.196 42.196 41.733 0.464 RESID 88 (L): H 8.246 8.246 8.211 0.035 RESID 89 (K): N 117.240 117.240 117.302 -0.062 RESID 89 (K): HA 4.081 4.081 4.040 0.041 RESID 89 (K): C 178.385 178.385 177.717 0.668 RESID 89 (K): CA 58.911 58.911 58.670 0.241 RESID 89 (K): CB 32.304 32.304 32.406 -0.102 RESID 89 (K): H 7.309 7.309 7.877 -0.568 RESID 90 (T): N 106.446 106.446 110.834 -4.388 RESID 90 (T): HA 4.383 4.383 4.197 0.186 RESID 90 (T): C 173.919 173.919 173.860 0.059 RESID 90 (T): CA 62.069 62.069 62.190 -0.121 RESID 90 (T): CB 70.133 70.133 69.814 0.319 RESID 90 (T): H 7.452 7.452 7.353 0.099 RESID 91 (R): N 121.616 121.616 119.297 2.319 RESID 91 (R): HA 4.405 4.405 4.443 -0.038 RESID 91 (R): C 174.754 174.754 174.468 0.286 RESID 91 (R): CA 54.833 54.833 54.041 0.792 RESID 91 (R): CB 33.885 33.885 32.173 1.712 RESID 91 (R): H 7.426 7.426 7.538 -0.112 RESID 92 (Q): N 118.161 118.161 120.218 -2.057 RESID 92 (Q): HA 4.708 4.708 4.575 0.133 RESID 92 (Q): C 176.437 176.437 174.639 1.798 RESID 92 (Q): CA 55.783 55.783 55.613 0.170 RESID 92 (Q): CB 28.958 28.958 30.014 -1.056 RESID 92 (Q): H 8.526 8.526 8.737 -0.211 RESID 93 (V): N 109.557 109.557 112.466 -2.909 RESID 93 (V): HA 5.065 5.065 4.891 0.174 RESID 93 (V): C 174.806 174.806 175.328 -0.522 RESID 93 (V): CA 58.348 58.348 59.201 -0.853 RESID 93 (V): CB 35.308 35.308 34.744 0.564 RESID 93 (V): H 7.083 7.083 7.229 -0.146 RESID 94 (C): N 123.889 123.889 122.306 1.583 RESID 94 (C): HA 4.504 4.504 4.531 -0.027 RESID 94 (C): CA 56.860 56.860 61.197 -4.337 RESID 94 (C): CB 30.765 30.765 26.464 4.301 RESID 94 (C): H 9.020 9.020 9.380 -0.360 RESID 95 (P): HA 4.080 4.080 3.723 0.357 RESID 95 (P): C 177.037 177.037 175.832 1.205 RESID 95 (P): CA 63.998 63.998 64.452 -0.454 RESID 95 (P): CB 31.662 31.662 30.355 1.307 RESID 96 (L): N 118.497 118.497 117.596 0.901 RESID 96 (L): HA 4.316 4.316 4.087 0.229 RESID 96 (L): C 177.797 177.797 177.524 0.273 RESID 96 (L): CA 55.812 55.812 56.421 -0.609 RESID 96 (L): CB 43.074 43.074 41.843 1.231 RESID 96 (L): H 8.798 8.798 7.492 1.306 RESID 97 (D): N 114.958 114.958 118.300 -3.342 RESID 97 (D): HA 4.952 4.952 4.625 0.327 RESID 97 (D): C 175.946 175.946 176.621 -0.675 RESID 97 (D): CA 54.712 54.712 54.611 0.101 RESID 97 (D): CB 43.183 43.183 41.022 2.162 RESID 97 (D): H 7.396 7.396 7.870 -0.474 RESID 98 (N): N 115.407 115.407 115.975 -0.568 RESID 98 (N): HA 4.424 4.424 4.380 0.044 RESID 98 (N): C 173.934 173.934 173.773 0.161 RESID 98 (N): CA 55.302 55.302 53.976 1.326 RESID 98 (N): CB 38.996 38.996 37.374 1.622 RESID 98 (N): H 8.332 8.332 8.156 0.176 RESID 99 (R): N 119.005 119.005 119.189 -0.184 RESID 99 (R): HA 4.472 4.472 4.611 -0.139 RESID 99 (R): C 176.631 176.631 174.516 2.115 RESID 99 (R): CA 55.821 55.821 54.041 1.780 RESID 99 (R): CB 30.970 30.970 32.410 -1.440 RESID 99 (R): H 8.825 8.825 7.944 0.881 RESID 100 (E): N 122.676 122.676 126.375 -3.699 RESID 100 (E): HA 4.150 4.150 4.309 -0.159 RESID 100 (E): C 176.647 176.647 175.480 1.167 RESID 100 (E): CA 58.348 58.348 57.270 1.078 RESID 100 (E): CB 29.734 29.734 30.391 -0.657 RESID 100 (E): H 8.869 8.869 8.782 0.087 RESID 101 (W): N 126.288 126.288 130.489 -4.201 RESID 101 (W): HA 4.603 4.603 4.664 -0.061 RESID 101 (W): C 175.786 175.786 175.341 0.445 RESID 101 (W): CA 57.935 57.935 57.696 0.239 RESID 101 (W): CB 29.758 29.758 29.683 0.075 RESID 101 (W): H 8.437 8.437 8.055 0.382 RESID 102 (E): N 127.912 127.912 124.840 3.072 RESID 102 (E): HA 4.272 4.272 4.404 -0.132 RESID 102 (E): C 174.791 174.791 174.400 0.391 RESID 102 (E): CA 54.724 54.724 54.131 0.593 RESID 102 (E): CB 33.255 33.255 33.406 -0.151 RESID 102 (E): H 7.319 7.319 7.848 -0.529 RESID 103 (F): N 122.445 122.445 123.501 -1.056 RESID 103 (F): HA 4.368 4.368 4.777 -0.409 RESID 103 (F): C 176.419 176.419 176.262 0.157 RESID 103 (F): CA 60.070 60.070 58.718 1.352 RESID 103 (F): CB 39.874 39.874 39.409 0.465 RESID 103 (F): H 8.827 8.827 8.782 0.045 RESID 104 (Q): N 122.896 122.896 127.286 -4.390 RESID 104 (Q): HA 4.286 4.286 4.330 -0.044 RESID 104 (Q): C 175.487 175.487 175.196 0.291 RESID 104 (Q): CA 56.270 56.270 57.657 -1.387 RESID 104 (Q): CB 30.546 30.546 30.094 0.452 RESID 104 (Q): H 9.119 9.119 8.779 0.340 RESID 105 (K): N 121.917 121.917 116.920 4.997 RESID 105 (K): HA 4.436 4.436 4.522 -0.086 RESID 105 (K): C 175.219 175.219 175.035 0.184 RESID 105 (K): CA 56.282 56.282 55.674 0.608 RESID 105 (K): CB 33.804 33.804 34.755 -0.951 RESID 105 (K): H 8.308 8.308 7.779 0.529 RESID 106 (Y): N 121.451 121.451 120.073 1.378 RESID 106 (Y): HA 4.814 4.814 4.759 0.055 RESID 106 (Y): C 176.017 176.017 174.470 1.547 RESID 106 (Y): CA 57.828 57.828 56.927 0.901 RESID 106 (Y): CB 39.606 39.606 39.253 0.353 RESID 106 (Y): H 8.431 8.431 8.101 0.330 RESID 107 (G): N 110.965 110.965 106.000 4.965 RESID 107 (G): C 172.723 172.723 172.535 0.188 RESID 107 (G): CA 45.282 45.282 44.487 0.795 RESID 107 (G): H 8.395 8.395 7.186 1.209 N HA C CA CB H RESID 36 (D): -1.507 -0.151 -0.758 1.735 -2.699 -0.193 RESID 37 (I): 3.523 -0.206 0.424 0.505 1.095 -0.337 RESID 38 (V): 2.385 -0.090 -0.301 0.581 -1.122 -0.166 RESID 39 (V): -2.614 0.353 -1.372 -2.210 0.741 -0.741 RESID 40 (D): 5.348 -0.088 -0.864 -0.522 0.703 -0.232 RESID 41 (N): -1.471 -0.253 0.611 0.350 -0.896 0.267 RESID 42 (C): 0.642 -0.331 1.112 0.143 4.614 -0.415 RESID 43 (A): -0.085 -0.115 -1.064 -0.882 0.533 0.477 RESID 44 (I): -1.498 0.103 -0.048 0.639 1.118 0.171 RESID 45 (C): 3.970 0.423 0.860 1.627 3.155 0.216 RESID 46 (R): -2.957 0.044 1.331 3.131 -1.194 -0.075 RESID 47 (N): 5.307 0.061 1.888 -2.903 -2.329 1.223 RESID 48 (H): 1.810 -0.242 2.181 1.613 -0.365 0.512 RESID 49 (I): 0.887 -0.277 ----- -0.645 0.370 0.112 RESID 50 (M): ----- -0.002 2.647 -1.889 0.065 ----- RESID 51 (D): 3.333 -0.467 1.478 -2.043 -0.826 -0.093 RESID 52 (L): -1.453 0.057 0.717 -0.330 0.580 -0.078 RESID 53 (C): 2.187 -0.695 -1.204 -0.346 3.152 0.071 RESID 54 (I): -3.419 0.234 -1.247 -1.188 1.877 -2.047 RESID 55 (E): 3.581 0.002 0.240 0.859 1.157 -0.927 RESID 56 (C): 7.455 -0.102 1.284 2.373 3.667 0.374 RESID 57 (Q): -2.537 -0.075 -0.557 0.183 0.950 0.469 RESID 58 (A): -2.331 0.154 -1.021 -0.367 0.931 -0.315 RESID 59 (N): -0.158 0.290 0.375 -2.577 -0.433 -0.638 RESID 60 (Q): 3.948 0.219 2.545 1.163 1.087 0.298 RESID 61 (A): -6.628 -0.195 1.866 2.257 -0.781 -0.062 RESID 62 (S): -6.366 -0.118 0.733 -0.376 2.120 -0.217 RESID 63 (A): -3.218 -0.311 1.992 0.020 -0.988 0.625 RESID 64 (T): -5.346 -0.128 1.591 -0.396 -1.788 -0.029 RESID 65 (S): -1.810 0.019 0.007 0.719 -0.066 -0.343 RESID 66 (E): 0.732 0.165 0.378 -1.911 0.251 -0.012 RESID 67 (E): 6.435 -0.359 0.166 1.334 -1.476 0.214 RESID 68 (C): 3.576 -0.100 0.252 -0.736 0.264 -0.272 RESID 69 (T): 6.217 0.253 2.386 0.447 -0.295 -0.446 RESID 70 (V): 1.188 -0.354 1.489 2.142 -2.112 0.272 RESID 71 (A): 0.606 0.214 -0.876 0.348 1.013 0.392 RESID 72 (W): -1.834 0.225 0.388 1.454 0.605 0.147 RESID 73 (G): 2.101 ----- 3.315 0.728 ----- -0.415 RESID 74 (V): -2.452 -0.078 -0.938 -0.424 -0.111 -0.101 RESID 75 (C): -3.557 -0.037 -0.881 -0.814 3.881 -0.566 RESID 76 (N): -3.521 0.145 0.344 1.209 0.484 -0.030 RESID 77 (H): 0.133 -0.043 -0.296 3.028 -1.231 0.223 RESID 78 (A): -0.125 -0.473 -0.124 -1.834 -1.904 -0.568 RESID 79 (F): -6.289 -0.078 1.437 -1.593 2.190 -0.444 RESID 80 (H): -1.314 -0.039 0.686 4.806 -1.123 -0.028 RESID 81 (F): 2.715 0.049 1.864 -0.163 -0.406 1.329 RESID 82 (H): 1.401 0.290 0.727 -1.113 2.896 1.951 RESID 83 (C): 0.159 0.042 0.733 0.729 2.606 -1.485 RESID 84 (I): -1.525 0.331 -1.422 -3.650 0.343 -0.539 RESID 85 (S): 1.506 0.026 -0.245 0.395 -0.356 -0.238 RESID 86 (R): -2.456 -0.059 1.174 1.388 0.346 -0.468 RESID 87 (W): 3.418 -0.135 -0.629 0.820 -0.420 -0.142 RESID 88 (L): -0.137 0.559 -0.658 -0.861 0.464 0.035 RESID 89 (K): -0.062 0.041 0.668 0.241 -0.102 -0.568 RESID 90 (T): -4.388 0.186 0.059 -0.121 0.319 0.099 RESID 91 (R): 2.319 -0.038 0.286 0.792 1.712 -0.112 RESID 92 (Q): -2.057 0.133 1.798 0.170 -1.056 -0.211 RESID 93 (V): -2.909 0.174 -0.522 -0.853 0.564 -0.146 RESID 94 (C): 1.583 -0.027 ----- -4.337 4.301 -0.360 RESID 95 (P): ----- 0.357 1.205 -0.454 1.307 ----- RESID 96 (L): 0.901 0.229 0.273 -0.609 1.231 1.306 RESID 97 (D): -3.342 0.327 -0.675 0.101 2.162 -0.474 RESID 98 (N): -0.568 0.044 0.161 1.326 1.622 0.176 RESID 99 (R): -0.184 -0.139 2.115 1.780 -1.440 0.881 RESID 100 (E): -3.699 -0.159 1.167 1.078 -0.657 0.087 RESID 101 (W): -4.201 -0.061 0.445 0.239 0.075 0.382 RESID 102 (E): 3.072 -0.132 0.391 0.593 -0.151 -0.529 RESID 103 (F): -1.056 -0.409 0.157 1.352 0.465 0.045 RESID 104 (Q): -4.390 -0.044 0.291 -1.387 0.452 0.340 RESID 105 (K): 4.997 -0.086 0.184 0.608 -0.951 0.529 RESID 106 (Y): 1.378 0.055 1.547 0.901 0.353 0.330 RESID 107 (G): 4.965 ----- 0.188 0.795 ----- 1.209 DATA CS_STAT_INFO N RMS: 3.287 ppm Count: 71 Average Difference: 0.067 +/- 3.310 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 75 Average Difference: 0.021 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 1.176 ppm Count: 71 Average Difference: -0.479 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 1.523 ppm Count: 73 Average Difference: -0.124 +/- 1.529 ppm DATA CS_STAT_INFO CB RMS: 1.603 ppm Count: 71 Average Difference: -0.416 +/- 1.559 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 71 Average Difference: 0.013 +/- 0.606 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 35 (W): N 118.681 118.681 119.821 -1.140 RESID 35 (W): HA 4.643 4.643 4.915 -0.272 RESID 35 (W): C 175.833 175.833 173.656 2.177 RESID 35 (W): CA 56.900 56.900 55.716 1.184 RESID 35 (W): CB 29.375 29.375 30.433 -1.058 RESID 35 (W): H 7.831 7.831 8.309 -0.478 RESID 36 (D): N 121.178 121.178 120.960 0.218 RESID 36 (D): HA 4.574 4.574 4.572 0.002 RESID 36 (D): C 175.821 175.821 176.817 -0.996 RESID 36 (D): CA 54.622 54.622 54.868 -0.246 RESID 36 (D): CB 41.150 41.150 41.267 -0.117 RESID 36 (D): H 8.111 8.111 7.961 0.150 RESID 37 (I): N 120.177 120.177 117.672 2.505 RESID 37 (I): HA 4.156 4.156 4.100 0.056 RESID 37 (I): C 175.817 175.817 175.648 0.169 RESID 37 (I): CA 61.638 61.638 61.040 0.598 RESID 37 (I): CB 39.034 39.034 38.317 0.717 RESID 37 (I): H 7.820 7.820 7.838 -0.018 RESID 38 (V): N 124.844 124.844 123.020 1.824 RESID 38 (V): HA 4.160 4.160 3.988 0.172 RESID 38 (V): C 176.102 176.102 176.928 -0.826 RESID 38 (V): CA 62.055 62.055 62.258 -0.203 RESID 38 (V): CB 32.764 32.764 32.468 0.296 RESID 38 (V): H 8.203 8.203 7.453 0.750 RESID 39 (V): N 123.813 123.813 120.848 2.965 RESID 39 (V): HA 4.138 4.138 4.116 0.022 RESID 39 (V): C 174.919 174.919 174.821 0.098 RESID 39 (V): CA 62.605 62.605 61.160 1.445 RESID 39 (V): CB 32.825 32.825 30.979 1.846 RESID 39 (V): H 8.163 8.163 8.318 -0.155 RESID 40 (D): N 122.074 122.074 118.809 3.265 RESID 40 (D): HA 4.468 4.468 4.500 -0.032 RESID 40 (D): C 174.408 174.408 175.021 -0.613 RESID 40 (D): CA 54.389 54.389 55.036 -0.647 RESID 40 (D): CB 41.155 41.155 41.373 -0.218 RESID 40 (D): H 8.154 8.154 8.169 -0.015 RESID 41 (N): N 115.983 115.983 114.990 0.993 RESID 41 (N): HA 4.762 4.762 4.717 0.045 RESID 41 (N): C 174.643 174.643 173.570 1.073 RESID 41 (N): CA 52.326 52.326 50.845 1.481 RESID 41 (N): CB 40.384 40.384 40.303 0.080 RESID 41 (N): H 7.901 7.901 7.351 0.550 RESID 42 (C): N 123.612 123.612 121.719 1.893 RESID 42 (C): HA 4.286 4.286 4.487 -0.201 RESID 42 (C): C 176.756 176.756 175.683 1.073 RESID 42 (C): CA 58.800 58.800 59.385 -0.585 RESID 42 (C): CB 30.773 30.773 26.867 3.906 RESID 42 (C): H 8.503 8.503 8.723 -0.220 RESID 43 (A): N 132.181 132.181 130.915 1.266 RESID 43 (A): HA 4.165 4.165 4.210 -0.045 RESID 43 (A): C 177.706 177.706 177.879 -0.173 RESID 43 (A): CA 53.643 53.643 54.353 -0.710 RESID 43 (A): CB 19.411 19.411 18.361 1.050 RESID 43 (A): H 9.493 9.493 8.845 0.648 RESID 44 (I): N 116.079 116.079 115.973 0.106 RESID 44 (I): HA 3.796 3.796 3.718 0.078 RESID 44 (I): C 176.208 176.208 176.923 -0.715 RESID 44 (I): CA 64.532 64.532 63.523 1.009 RESID 44 (I): CB 39.092 39.092 38.006 1.086 RESID 44 (I): H 7.956 7.956 7.677 0.279 RESID 45 (C): N 116.456 116.456 113.581 2.875 RESID 45 (C): HA 5.024 5.024 4.685 0.339 RESID 45 (C): C 175.747 175.747 174.974 0.773 RESID 45 (C): CA 59.181 59.181 57.860 1.321 RESID 45 (C): CB 32.878 32.878 29.285 3.593 RESID 45 (C): H 7.818 7.818 7.831 -0.013 RESID 46 (R): N 117.125 117.125 119.247 -2.122 RESID 46 (R): HA 4.005 4.005 4.045 -0.040 RESID 46 (R): C 175.539 175.539 174.646 0.893 RESID 46 (R): CA 59.784 59.784 56.660 3.124 RESID 46 (R): CB 26.594 26.594 27.075 -0.481 RESID 46 (R): H 8.511 8.511 8.363 0.148 RESID 47 (N): N 121.377 121.377 116.238 5.139 RESID 47 (N): HA 5.012 5.012 5.054 -0.042 RESID 47 (N): C 175.537 175.537 173.627 1.910 RESID 47 (N): CA 49.022 49.022 50.689 -1.667 RESID 47 (N): CB 39.015 39.015 41.535 -2.520 RESID 47 (N): H 8.720 8.720 7.506 1.214 RESID 48 (H): N 122.235 122.235 120.140 2.095 RESID 48 (H): HA 4.499 4.499 4.448 0.051 RESID 48 (H): C 177.722 177.722 175.950 1.772 RESID 48 (H): CA 58.872 58.872 57.982 0.890 RESID 48 (H): CB 30.720 30.720 30.729 -0.009 RESID 48 (H): H 9.226 9.226 8.681 0.545 RESID 49 (I): N 126.643 126.643 124.640 2.003 RESID 49 (I): HA 3.400 3.400 3.877 -0.477 RESID 49 (I): CA 61.488 61.488 62.448 -0.960 RESID 49 (I): CB 38.971 38.971 39.117 -0.146 RESID 49 (I): H 7.991 7.991 8.513 -0.522 RESID 50 (M): HA 4.268 4.268 4.357 -0.089 RESID 50 (M): C 177.236 177.236 174.713 2.523 RESID 50 (M): CA 54.795 54.795 56.672 -1.877 RESID 50 (M): CB 31.357 31.357 29.831 1.526 RESID 51 (D): N 121.143 121.143 118.789 2.354 RESID 51 (D): HA 5.013 5.013 5.302 -0.289 RESID 51 (D): C 176.770 176.770 176.044 0.726 RESID 51 (D): CA 50.103 50.103 51.424 -1.321 RESID 51 (D): CB 43.285 43.285 44.034 -0.749 RESID 51 (D): H 7.854 7.854 7.892 -0.038 RESID 52 (L): N 119.501 119.501 120.821 -1.320 RESID 52 (L): HA 4.346 4.346 4.173 0.173 RESID 52 (L): C 177.049 177.049 176.843 0.206 RESID 52 (L): CA 55.431 55.431 55.711 -0.280 RESID 52 (L): CB 43.355 43.355 42.600 0.755 RESID 52 (L): H 8.484 8.484 8.527 -0.043 RESID 53 (C): N 120.790 120.790 118.275 2.515 RESID 53 (C): HA 3.846 3.846 4.595 -0.749 RESID 53 (C): C 175.247 175.247 176.617 -1.370 RESID 53 (C): CA 57.831 57.831 58.133 -0.302 RESID 53 (C): CB 31.644 31.644 28.743 2.901 RESID 53 (C): H 8.151 8.151 8.180 -0.029 RESID 54 (I): N 116.790 116.790 120.470 -3.680 RESID 54 (I): HA 3.935 3.935 3.799 0.136 RESID 54 (I): C 176.615 176.615 177.406 -0.791 RESID 54 (I): CA 63.906 63.906 65.498 -1.591 RESID 54 (I): CB 39.034 39.034 37.766 1.268 RESID 54 (I): H 6.626 6.626 8.785 -2.159 RESID 55 (E): N 123.451 123.451 120.058 3.393 RESID 55 (E): HA 4.154 4.154 4.166 -0.012 RESID 55 (E): C 179.075 179.075 178.220 0.855 RESID 55 (E): CA 59.781 59.781 58.980 0.801 RESID 55 (E): CB 30.464 30.464 29.293 1.171 RESID 55 (E): H 7.642 7.642 8.491 -0.849 RESID 56 (C): N 124.445 124.445 117.911 6.534 RESID 56 (C): HA 3.988 3.988 4.104 -0.116 RESID 56 (C): C 178.290 178.290 177.043 1.247 RESID 56 (C): CA 64.978 64.978 62.828 2.150 RESID 56 (C): CB 29.652 29.652 26.002 3.651 RESID 56 (C): H 8.676 8.676 8.268 0.408 RESID 57 (Q): N 117.736 117.736 120.612 -2.876 RESID 57 (Q): HA 3.892 3.892 4.000 -0.108 RESID 57 (Q): C 177.428 177.428 177.497 -0.069 RESID 57 (Q): CA 58.872 58.872 58.251 0.621 RESID 57 (Q): CB 28.828 28.828 27.775 1.053 RESID 57 (Q): H 8.419 8.419 8.179 0.240 RESID 58 (A): N 119.578 119.578 121.026 -1.448 RESID 58 (A): HA 4.277 4.277 4.173 0.104 RESID 58 (A): C 178.087 178.087 178.968 -0.881 RESID 58 (A): CA 53.522 53.522 53.548 -0.026 RESID 58 (A): CB 19.017 19.017 18.365 0.652 RESID 58 (A): H 7.335 7.335 7.603 -0.268 RESID 59 (N): N 116.209 116.209 116.655 -0.446 RESID 59 (N): HA 4.818 4.818 4.516 0.302 RESID 59 (N): C 175.372 175.372 175.756 -0.384 RESID 59 (N): CA 52.658 52.658 54.328 -1.670 RESID 59 (N): CB 39.109 39.109 39.258 -0.149 RESID 59 (N): H 7.617 7.617 8.251 -0.634 RESID 60 (Q): N 120.078 120.078 117.972 2.106 RESID 60 (Q): HA 4.212 4.212 3.940 0.272 RESID 60 (Q): C 176.218 176.218 174.175 2.043 RESID 60 (Q): CA 57.310 57.310 56.275 1.036 RESID 60 (Q): CB 28.650 28.650 26.866 1.784 RESID 60 (Q): H 8.116 8.116 7.859 0.257 RESID 61 (A): N 122.298 122.298 124.040 -1.742 RESID 61 (A): HA 4.318 4.318 4.354 -0.036 RESID 61 (A): C 177.964 177.964 177.071 0.893 RESID 61 (A): CA 53.440 53.440 52.483 0.958 RESID 61 (A): CB 18.652 18.652 19.583 -0.931 RESID 61 (A): H 8.345 8.345 7.492 0.853 RESID 62 (S): N 113.232 113.232 117.493 -4.261 RESID 62 (S): HA 4.454 4.454 4.527 -0.073 RESID 62 (S): C 174.747 174.747 174.160 0.587 RESID 62 (S): CA 58.197 58.197 57.686 0.511 RESID 62 (S): CB 63.906 63.906 62.568 1.338 RESID 62 (S): H 8.011 8.011 8.498 -0.487 RESID 63 (A): N 125.573 125.573 129.683 -4.110 RESID 63 (A): HA 4.183 4.183 4.478 -0.295 RESID 63 (A): C 178.091 178.091 176.126 1.965 RESID 63 (A): CA 53.006 53.006 52.755 0.251 RESID 63 (A): CB 18.756 18.756 19.958 -1.202 RESID 63 (A): H 8.323 8.323 8.377 -0.054 RESID 64 (T): N 111.006 111.006 113.293 -2.287 RESID 64 (T): HA 4.495 4.495 4.596 -0.101 RESID 64 (T): C 175.346 175.346 173.667 1.679 RESID 64 (T): CA 61.903 61.903 61.349 0.554 RESID 64 (T): CB 69.903 69.903 71.536 -1.633 RESID 64 (T): H 8.071 8.071 8.055 0.016 RESID 65 (S): N 118.037 118.037 118.846 -0.809 RESID 65 (S): HA 4.524 4.524 4.462 0.062 RESID 65 (S): C 175.131 175.131 175.129 0.002 RESID 65 (S): CA 59.795 59.795 59.057 0.738 RESID 65 (S): CB 63.833 63.833 63.795 0.038 RESID 65 (S): H 8.328 8.328 8.724 -0.396 RESID 66 (E): N 121.505 121.505 121.221 0.284 RESID 66 (E): HA 4.314 4.314 4.213 0.101 RESID 66 (E): C 176.394 176.394 176.137 0.257 RESID 66 (E): CA 56.995 56.995 58.196 -1.201 RESID 66 (E): CB 30.310 30.310 30.177 0.133 RESID 66 (E): H 8.368 8.368 8.431 -0.063 RESID 67 (E): N 119.409 119.409 112.347 7.062 RESID 67 (E): HA 4.291 4.291 4.529 -0.238 RESID 67 (E): C 175.079 175.079 175.215 -0.136 RESID 67 (E): CA 56.480 56.480 54.803 1.677 RESID 67 (E): CB 29.931 29.931 30.991 -1.060 RESID 67 (E): H 8.074 8.074 7.864 0.210 RESID 68 (C): N 126.937 126.937 122.051 4.886 RESID 68 (C): HA 4.288 4.288 4.612 -0.324 RESID 68 (C): C 174.423 174.423 174.452 -0.029 RESID 68 (C): CA 59.809 59.809 60.589 -0.780 RESID 68 (C): CB 28.670 28.670 28.011 0.659 RESID 68 (C): H 8.340 8.340 8.574 -0.234 RESID 69 (T): N 116.442 116.442 108.461 7.981 RESID 69 (T): HA 4.891 4.891 4.889 0.002 RESID 69 (T): C 175.561 175.561 172.844 2.717 RESID 69 (T): CA 60.817 60.817 62.021 -1.204 RESID 69 (T): CB 71.654 71.654 71.103 0.551 RESID 69 (T): H 7.497 7.497 7.646 -0.149 RESID 70 (V): N 123.637 123.637 122.116 1.521 RESID 70 (V): HA 4.335 4.335 4.784 -0.449 RESID 70 (V): C 174.368 174.368 172.750 1.618 RESID 70 (V): CA 62.942 62.942 59.861 3.081 RESID 70 (V): CB 33.897 33.897 36.241 -2.344 RESID 70 (V): H 8.862 8.862 8.837 0.025 RESID 71 (A): N 128.540 128.540 126.635 1.905 RESID 71 (A): HA 5.286 5.286 4.832 0.454 RESID 71 (A): C 174.520 174.520 175.400 -0.880 RESID 71 (A): CA 50.772 50.772 50.813 -0.041 RESID 71 (A): CB 23.975 23.975 22.874 1.101 RESID 71 (A): H 9.247 9.247 9.014 0.233 RESID 72 (W): N 120.167 120.167 121.831 -1.664 RESID 72 (W): HA 5.420 5.420 5.358 0.062 RESID 72 (W): C 177.182 177.182 176.888 0.294 RESID 72 (W): CA 56.763 56.763 55.214 1.549 RESID 72 (W): CB 32.630 32.630 32.130 0.499 RESID 72 (W): H 9.065 9.065 8.742 0.323 RESID 73 (G): N 110.755 110.755 108.368 2.387 RESID 73 (G): C 177.914 177.914 174.606 3.308 RESID 73 (G): CA 44.167 44.167 43.303 0.864 RESID 73 (G): H 9.128 9.128 9.519 -0.391 RESID 74 (V): N 122.747 122.747 124.443 -1.696 RESID 74 (V): HA 3.836 3.836 3.989 -0.153 RESID 74 (V): C 176.014 176.014 177.233 -1.219 RESID 74 (V): CA 64.993 64.993 65.223 -0.230 RESID 74 (V): CB 31.720 31.720 31.754 -0.034 RESID 74 (V): H 8.299 8.299 8.076 0.223 RESID 75 (C): N 116.720 116.720 114.649 2.071 RESID 75 (C): HA 4.295 4.295 4.436 -0.141 RESID 75 (C): C 174.359 174.359 175.083 -0.724 RESID 75 (C): CA 58.217 58.217 57.605 0.612 RESID 75 (C): CB 29.701 29.701 25.893 3.808 RESID 75 (C): H 7.567 7.567 8.051 -0.484 RESID 76 (N): N 114.522 114.522 116.640 -2.118 RESID 76 (N): HA 4.434 4.434 4.184 0.250 RESID 76 (N): C 173.726 173.726 173.362 0.364 RESID 76 (N): CA 55.652 55.652 54.483 1.169 RESID 76 (N): CB 36.948 36.948 35.955 0.993 RESID 76 (N): H 8.060 8.060 7.948 0.112 RESID 77 (H): N 117.754 117.754 116.182 1.572 RESID 77 (H): HA 4.717 4.717 4.772 -0.055 RESID 77 (H): C 172.650 172.650 173.432 -0.782 RESID 77 (H): CA 57.826 57.826 54.610 3.216 RESID 77 (H): CB 32.889 32.889 33.342 -0.453 RESID 77 (H): H 7.797 7.797 7.506 0.291 RESID 78 (A): N 122.889 122.889 122.910 -0.021 RESID 78 (A): HA 4.949 4.949 5.482 -0.533 RESID 78 (A): C 174.873 174.873 175.072 -0.199 RESID 78 (A): CA 49.529 49.529 51.472 -1.943 RESID 78 (A): CB 20.077 20.077 22.031 -1.954 RESID 78 (A): H 7.811 7.811 8.279 -0.468 RESID 79 (F): N 113.618 113.618 120.294 -6.676 RESID 79 (F): HA 4.699 4.699 4.738 -0.039 RESID 79 (F): C 176.138 176.138 174.673 1.465 RESID 79 (F): CA 55.349 55.349 56.810 -1.461 RESID 79 (F): CB 45.586 45.586 43.366 2.220 RESID 79 (F): H 8.377 8.377 8.998 -0.621 RESID 80 (H): N 118.823 118.823 120.326 -1.503 RESID 80 (H): HA 4.829 4.829 4.829 0.000 RESID 80 (H): C 177.268 177.268 176.474 0.794 RESID 80 (H): CA 60.949 60.949 56.250 4.699 RESID 80 (H): CB 29.735 29.735 30.714 -0.979 RESID 80 (H): H 8.429 8.429 8.418 0.011 RESID 81 (F): N 129.040 129.040 126.133 2.907 RESID 81 (F): HA 4.339 4.339 4.300 0.039 RESID 81 (F): C 178.911 178.911 176.809 2.102 RESID 81 (F): CA 61.838 61.838 62.302 -0.464 RESID 81 (F): CB 39.056 39.056 39.488 -0.432 RESID 81 (F): H 9.881 9.881 8.709 1.172 RESID 82 (H): N 120.611 120.611 119.311 1.300 RESID 82 (H): HA 4.286 4.286 4.078 0.208 RESID 82 (H): C 177.694 177.694 177.228 0.466 RESID 82 (H): CA 58.904 58.904 60.001 -1.097 RESID 82 (H): CB 32.833 32.833 29.815 3.018 RESID 82 (H): H 10.457 10.457 8.220 2.237 RESID 83 (C): N 117.628 117.628 117.573 0.055 RESID 83 (C): HA 4.154 4.154 3.998 0.156 RESID 83 (C): C 177.768 177.768 177.066 0.702 RESID 83 (C): CA 62.968 62.968 62.210 0.758 RESID 83 (C): CB 28.904 28.904 26.206 2.697 RESID 83 (C): H 6.933 6.933 8.282 -1.349 RESID 84 (I): N 119.139 119.139 120.430 -1.291 RESID 84 (I): HA 3.842 3.842 3.439 0.403 RESID 84 (I): C 175.705 175.705 177.071 -1.366 RESID 84 (I): CA 59.877 59.877 63.464 -3.587 RESID 84 (I): CB 38.077 38.077 37.706 0.371 RESID 84 (I): H 8.290 8.290 8.795 -0.505 RESID 85 (S): N 118.224 118.224 116.559 1.665 RESID 85 (S): HA 3.995 3.995 4.007 -0.012 RESID 85 (S): C 176.097 176.097 176.664 -0.567 RESID 85 (S): CA 62.841 62.841 62.369 0.472 RESID 85 (S): CB 62.009 62.009 62.452 -0.443 RESID 85 (S): H 8.157 8.157 8.262 -0.105 RESID 86 (R): N 120.496 120.496 121.176 -0.680 RESID 86 (R): HA 4.024 4.024 4.036 -0.012 RESID 86 (R): C 179.382 179.382 178.345 1.037 RESID 86 (R): CA 59.865 59.865 58.766 1.099 RESID 86 (R): CB 29.860 29.860 29.777 0.083 RESID 86 (R): H 7.174 7.174 7.555 -0.381 RESID 87 (W): N 123.951 123.951 121.682 2.269 RESID 87 (W): HA 4.159 4.159 4.217 -0.058 RESID 87 (W): C 177.572 177.572 178.199 -0.627 RESID 87 (W): CA 60.924 60.924 60.191 0.733 RESID 87 (W): CB 29.246 29.246 29.463 -0.217 RESID 87 (W): H 7.981 7.981 7.928 0.053 RESID 88 (L): N 116.707 116.707 117.095 -0.388 RESID 88 (L): HA 4.763 4.763 4.163 0.600 RESID 88 (L): C 178.008 178.008 178.891 -0.883 RESID 88 (L): CA 55.728 55.728 56.877 -1.149 RESID 88 (L): CB 42.196 42.196 41.839 0.357 RESID 88 (L): H 8.246 8.246 8.249 -0.003 RESID 89 (K): N 117.240 117.240 116.010 1.230 RESID 89 (K): HA 4.081 4.081 4.042 0.039 RESID 89 (K): C 178.385 178.385 177.883 0.502 RESID 89 (K): CA 58.911 58.911 58.662 0.249 RESID 89 (K): CB 32.304 32.304 32.525 -0.221 RESID 89 (K): H 7.309 7.309 7.616 -0.307 RESID 90 (T): N 106.446 106.446 110.770 -4.324 RESID 90 (T): HA 4.383 4.383 4.172 0.211 RESID 90 (T): C 173.919 173.919 173.920 -0.001 RESID 90 (T): CA 62.069 62.069 62.445 -0.376 RESID 90 (T): CB 70.133 70.133 69.721 0.412 RESID 90 (T): H 7.452 7.452 7.279 0.173 RESID 91 (R): N 121.616 121.616 119.764 1.852 RESID 91 (R): HA 4.405 4.405 4.385 0.020 RESID 91 (R): C 174.754 174.754 174.572 0.182 RESID 91 (R): CA 54.833 54.833 54.272 0.561 RESID 91 (R): CB 33.885 33.885 32.056 1.829 RESID 91 (R): H 7.426 7.426 7.620 -0.194 RESID 92 (Q): N 118.161 118.161 119.526 -1.365 RESID 92 (Q): HA 4.708 4.708 4.475 0.233 RESID 92 (Q): C 176.437 176.437 174.576 1.861 RESID 92 (Q): CA 55.783 55.783 55.455 0.328 RESID 92 (Q): CB 28.958 28.958 29.805 -0.847 RESID 92 (Q): H 8.526 8.526 8.633 -0.107 RESID 93 (V): N 109.557 109.557 112.143 -2.586 RESID 93 (V): HA 5.065 5.065 4.954 0.111 RESID 93 (V): C 174.806 174.806 175.261 -0.455 RESID 93 (V): CA 58.348 58.348 59.194 -0.846 RESID 93 (V): CB 35.308 35.308 34.924 0.384 RESID 93 (V): H 7.083 7.083 7.244 -0.161 RESID 94 (C): N 123.889 123.889 122.546 1.343 RESID 94 (C): HA 4.504 4.504 4.636 -0.132 RESID 94 (C): CA 56.860 56.860 60.928 -4.068 RESID 94 (C): CB 30.765 30.765 26.535 4.231 RESID 94 (C): H 9.020 9.020 9.269 -0.249 RESID 95 (P): HA 4.080 4.080 4.251 -0.171 RESID 95 (P): C 177.037 177.037 176.784 0.253 RESID 95 (P): CA 63.998 63.998 65.372 -1.374 RESID 95 (P): CB 31.662 31.662 31.071 0.591 RESID 96 (L): N 118.497 118.497 117.480 1.017 RESID 96 (L): HA 4.316 4.316 4.140 0.176 RESID 96 (L): C 177.797 177.797 177.918 -0.121 RESID 96 (L): CA 55.812 55.812 56.836 -1.024 RESID 96 (L): CB 43.074 43.074 41.848 1.226 RESID 96 (L): H 8.798 8.798 7.724 1.074 RESID 97 (D): N 114.958 114.958 115.539 -0.581 RESID 97 (D): HA 4.952 4.952 4.666 0.286 RESID 97 (D): C 175.946 175.946 176.459 -0.513 RESID 97 (D): CA 54.712 54.712 55.185 -0.473 RESID 97 (D): CB 43.183 43.183 41.389 1.794 RESID 97 (D): H 7.396 7.396 8.277 -0.881 RESID 98 (N): N 115.407 115.407 116.727 -1.320 RESID 98 (N): HA 4.424 4.424 4.592 -0.168 RESID 98 (N): C 173.934 173.934 173.882 0.052 RESID 98 (N): CA 55.302 55.302 54.320 0.982 RESID 98 (N): CB 38.996 38.996 37.427 1.569 RESID 98 (N): H 8.332 8.332 8.126 0.206 RESID 99 (R): N 119.005 119.005 118.289 0.716 RESID 99 (R): HA 4.472 4.472 4.586 -0.114 RESID 99 (R): C 176.631 176.631 175.014 1.617 RESID 99 (R): CA 55.821 55.821 54.606 1.215 RESID 99 (R): CB 30.970 30.970 33.057 -2.087 RESID 99 (R): H 8.825 8.825 8.217 0.608 RESID 100 (E): N 122.676 122.676 123.343 -0.667 RESID 100 (E): HA 4.150 4.150 4.375 -0.225 RESID 100 (E): C 176.647 176.647 176.094 0.553 RESID 100 (E): CA 58.348 58.348 57.329 1.019 RESID 100 (E): CB 29.734 29.734 30.390 -0.656 RESID 100 (E): H 8.869 8.869 8.784 0.085 RESID 101 (W): N 126.288 126.288 130.297 -4.009 RESID 101 (W): HA 4.603 4.603 4.697 -0.094 RESID 101 (W): C 175.786 175.786 175.331 0.455 RESID 101 (W): CA 57.935 57.935 57.678 0.257 RESID 101 (W): CB 29.758 29.758 29.929 -0.171 RESID 101 (W): H 8.437 8.437 8.294 0.143 RESID 102 (E): N 127.912 127.912 124.410 3.502 RESID 102 (E): HA 4.272 4.272 4.333 -0.061 RESID 102 (E): C 174.791 174.791 174.679 0.112 RESID 102 (E): CA 54.724 54.724 54.079 0.645 RESID 102 (E): CB 33.255 33.255 33.262 -0.007 RESID 102 (E): H 7.319 7.319 7.816 -0.497 RESID 103 (F): N 122.445 122.445 122.085 0.360 RESID 103 (F): HA 4.368 4.368 4.831 -0.463 RESID 103 (F): C 176.419 176.419 176.283 0.136 RESID 103 (F): CA 60.070 60.070 58.263 1.808 RESID 103 (F): CB 39.874 39.874 39.048 0.826 RESID 103 (F): H 8.827 8.827 8.833 -0.006 RESID 104 (Q): N 122.896 122.896 125.688 -2.792 RESID 104 (Q): HA 4.286 4.286 4.299 -0.013 RESID 104 (Q): C 175.487 175.487 176.064 -0.577 RESID 104 (Q): CA 56.270 56.270 57.910 -1.640 RESID 104 (Q): CB 30.546 30.546 30.464 0.082 RESID 104 (Q): H 9.119 9.119 8.985 0.134 RESID 105 (K): N 121.917 121.917 116.259 5.658 RESID 105 (K): HA 4.436 4.436 4.761 -0.325 RESID 105 (K): C 175.219 175.219 174.624 0.595 RESID 105 (K): CA 56.282 56.282 54.782 1.500 RESID 105 (K): CB 33.804 33.804 36.970 -3.166 RESID 105 (K): H 8.308 8.308 7.893 0.415 RESID 106 (Y): N 121.451 121.451 118.973 2.478 RESID 106 (Y): HA 4.814 4.814 5.049 -0.235 RESID 106 (Y): C 176.017 176.017 174.606 1.411 RESID 106 (Y): CA 57.828 57.828 55.361 2.466 RESID 106 (Y): CB 39.606 39.606 40.019 -0.413 RESID 106 (Y): H 8.431 8.431 8.018 0.413 RESID 107 (G): N 110.965 110.965 108.472 2.493 RESID 107 (G): C 172.723 172.723 173.997 -1.274 RESID 107 (G): CA 45.282 45.282 45.507 -0.225 RESID 107 (G): H 8.395 8.395 8.330 0.065 N HA C CA CB H RESID 36 (D): 0.218 0.002 -0.996 -0.246 -0.117 0.150 RESID 37 (I): 2.505 0.056 0.169 0.598 0.717 -0.018 RESID 38 (V): 1.824 0.172 -0.826 -0.203 0.296 0.750 RESID 39 (V): 2.965 0.022 0.098 1.445 1.846 -0.155 RESID 40 (D): 3.265 -0.032 -0.613 -0.647 -0.218 -0.015 RESID 41 (N): 0.993 0.045 1.073 1.481 0.080 0.550 RESID 42 (C): 1.893 -0.201 1.073 -0.585 3.906 -0.220 RESID 43 (A): 1.266 -0.045 -0.173 -0.710 1.050 0.648 RESID 44 (I): 0.106 0.078 -0.715 1.009 1.086 0.279 RESID 45 (C): 2.875 0.339 0.773 1.321 3.593 -0.013 RESID 46 (R): -2.122 -0.040 0.893 3.124 -0.481 0.148 RESID 47 (N): 5.139 -0.042 1.910 -1.667 -2.520 1.214 RESID 48 (H): 2.095 0.051 1.772 0.890 -0.009 0.545 RESID 49 (I): 2.003 -0.477 ----- -0.960 -0.146 -0.522 RESID 50 (M): ----- -0.089 2.523 -1.877 1.526 ----- RESID 51 (D): 2.354 -0.289 0.726 -1.321 -0.749 -0.038 RESID 52 (L): -1.320 0.173 0.206 -0.280 0.755 -0.043 RESID 53 (C): 2.515 -0.749 -1.370 -0.302 2.901 -0.029 RESID 54 (I): -3.680 0.136 -0.791 -1.591 1.268 -2.159 RESID 55 (E): 3.393 -0.012 0.855 0.801 1.171 -0.849 RESID 56 (C): 6.534 -0.116 1.247 2.150 3.651 0.408 RESID 57 (Q): -2.876 -0.108 -0.069 0.621 1.053 0.240 RESID 58 (A): -1.448 0.104 -0.881 -0.026 0.652 -0.268 RESID 59 (N): -0.446 0.302 -0.384 -1.670 -0.149 -0.634 RESID 60 (Q): 2.106 0.272 2.043 1.036 1.784 0.257 RESID 61 (A): -1.742 -0.036 0.893 0.958 -0.931 0.853 RESID 62 (S): -4.261 -0.073 0.587 0.511 1.338 -0.487 RESID 63 (A): -4.110 -0.295 1.965 0.251 -1.202 -0.054 RESID 64 (T): -2.287 -0.101 1.679 0.554 -1.633 0.016 RESID 65 (S): -0.809 0.062 0.002 0.738 0.038 -0.396 RESID 66 (E): 0.284 0.101 0.257 -1.201 0.133 -0.063 RESID 67 (E): 7.062 -0.238 -0.136 1.677 -1.060 0.210 RESID 68 (C): 4.886 -0.324 -0.029 -0.780 0.659 -0.234 RESID 69 (T): 7.981 0.002 2.717 -1.204 0.551 -0.149 RESID 70 (V): 1.521 -0.449 1.618 3.081 -2.344 0.025 RESID 71 (A): 1.905 0.454 -0.880 -0.041 1.101 0.233 RESID 72 (W): -1.664 0.062 0.294 1.549 0.499 0.323 RESID 73 (G): 2.387 ----- 3.308 0.864 ----- -0.391 RESID 74 (V): -1.696 -0.153 -1.219 -0.230 -0.034 0.223 RESID 75 (C): 2.071 -0.141 -0.724 0.612 3.808 -0.484 RESID 76 (N): -2.118 0.250 0.364 1.169 0.993 0.112 RESID 77 (H): 1.572 -0.055 -0.782 3.216 -0.453 0.291 RESID 78 (A): -0.021 -0.533 -0.199 -1.943 -1.954 -0.468 RESID 79 (F): -6.676 -0.039 1.465 -1.461 2.220 -0.621 RESID 80 (H): -1.503 0.000 0.794 4.699 -0.979 0.011 RESID 81 (F): 2.907 0.039 2.102 -0.464 -0.432 1.172 RESID 82 (H): 1.300 0.208 0.466 -1.097 3.018 2.237 RESID 83 (C): 0.055 0.156 0.702 0.758 2.697 -1.349 RESID 84 (I): -1.291 0.403 -1.366 -3.587 0.371 -0.505 RESID 85 (S): 1.665 -0.012 -0.567 0.472 -0.443 -0.105 RESID 86 (R): -0.680 -0.012 1.037 1.099 0.083 -0.381 RESID 87 (W): 2.269 -0.058 -0.627 0.733 -0.217 0.053 RESID 88 (L): -0.388 0.600 -0.883 -1.149 0.357 -0.003 RESID 89 (K): 1.230 0.039 0.502 0.249 -0.221 -0.307 RESID 90 (T): -4.324 0.211 -0.001 -0.376 0.412 0.173 RESID 91 (R): 1.852 0.020 0.182 0.561 1.829 -0.194 RESID 92 (Q): -1.365 0.233 1.861 0.328 -0.847 -0.107 RESID 93 (V): -2.586 0.111 -0.455 -0.846 0.384 -0.161 RESID 94 (C): 1.343 -0.132 ----- -4.068 4.231 -0.249 RESID 95 (P): ----- -0.171 0.253 -1.374 0.591 ----- RESID 96 (L): 1.017 0.176 -0.121 -1.024 1.226 1.074 RESID 97 (D): -0.581 0.286 -0.513 -0.473 1.794 -0.881 RESID 98 (N): -1.320 -0.168 0.052 0.982 1.569 0.206 RESID 99 (R): 0.716 -0.114 1.617 1.215 -2.087 0.608 RESID 100 (E): -0.667 -0.225 0.553 1.019 -0.656 0.085 RESID 101 (W): -4.009 -0.094 0.455 0.257 -0.171 0.143 RESID 102 (E): 3.502 -0.061 0.112 0.645 -0.007 -0.497 RESID 103 (F): 0.360 -0.463 0.136 1.808 0.826 -0.006 RESID 104 (Q): -2.792 -0.013 -0.577 -1.640 0.082 0.134 RESID 105 (K): 5.658 -0.325 0.595 1.500 -3.166 0.415 RESID 106 (Y): 2.478 -0.235 1.411 2.466 -0.413 0.413 RESID 107 (G): 2.493 ----- -1.274 -0.225 ----- 0.065 DATA CS_STAT_INFO N RMS: 2.849 ppm Count: 71 Average Difference: -0.601 +/- 2.805 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 75 Average Difference: 0.023 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 1.134 ppm Count: 71 Average Difference: -0.399 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 1.483 ppm Count: 73 Average Difference: -0.197 +/- 1.480 ppm DATA CS_STAT_INFO CB RMS: 1.587 ppm Count: 71 Average Difference: -0.471 +/- 1.526 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 71 Average Difference: -0.010 +/- 0.589 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 35 (W): N 118.681 118.681 123.781 -5.100 RESID 35 (W): HA 4.643 4.643 4.784 -0.141 RESID 35 (W): C 175.833 175.833 174.755 1.078 RESID 35 (W): CA 56.900 56.900 56.163 0.737 RESID 35 (W): CB 29.375 29.375 31.565 -2.190 RESID 35 (W): H 7.831 7.831 7.727 0.104 RESID 36 (D): N 121.178 121.178 120.778 0.400 RESID 36 (D): HA 4.574 4.574 4.671 -0.097 RESID 36 (D): C 175.821 175.821 176.172 -0.351 RESID 36 (D): CA 54.622 54.622 55.580 -0.958 RESID 36 (D): CB 41.150 41.150 40.438 0.712 RESID 36 (D): H 8.111 8.111 8.505 -0.394 RESID 37 (I): N 120.177 120.177 118.203 1.974 RESID 37 (I): HA 4.156 4.156 4.482 -0.326 RESID 37 (I): C 175.817 175.817 175.094 0.723 RESID 37 (I): CA 61.638 61.638 59.571 2.067 RESID 37 (I): CB 39.034 39.034 40.828 -1.794 RESID 37 (I): H 7.820 7.820 7.816 0.004 RESID 38 (V): N 124.844 124.844 122.982 1.862 RESID 38 (V): HA 4.160 4.160 4.182 -0.022 RESID 38 (V): C 176.102 176.102 176.165 -0.063 RESID 38 (V): CA 62.055 62.055 62.082 -0.027 RESID 38 (V): CB 32.764 32.764 32.259 0.505 RESID 38 (V): H 8.203 8.203 8.307 -0.104 RESID 39 (V): N 123.813 123.813 129.433 -5.620 RESID 39 (V): HA 4.138 4.138 3.841 0.297 RESID 39 (V): C 174.919 174.919 175.403 -0.484 RESID 39 (V): CA 62.605 62.605 63.087 -0.482 RESID 39 (V): CB 32.825 32.825 29.532 3.293 RESID 39 (V): H 8.163 8.163 8.607 -0.445 RESID 40 (D): N 122.074 122.074 124.270 -2.196 RESID 40 (D): HA 4.468 4.468 4.686 -0.218 RESID 40 (D): C 174.408 174.408 174.037 0.371 RESID 40 (D): CA 54.389 54.389 53.893 0.496 RESID 40 (D): CB 41.155 41.155 42.370 -1.215 RESID 40 (D): H 8.154 8.154 8.798 -0.644 RESID 41 (N): N 115.983 115.983 116.307 -0.324 RESID 41 (N): HA 4.762 4.762 4.859 -0.097 RESID 41 (N): C 174.643 174.643 173.338 1.305 RESID 41 (N): CA 52.326 52.326 52.201 0.125 RESID 41 (N): CB 40.384 40.384 42.690 -2.306 RESID 41 (N): H 7.901 7.901 7.592 0.309 RESID 42 (C): N 123.612 123.612 120.662 2.950 RESID 42 (C): HA 4.286 4.286 4.542 -0.256 RESID 42 (C): C 176.756 176.756 175.427 1.329 RESID 42 (C): CA 58.800 58.800 58.304 0.496 RESID 42 (C): CB 30.773 30.773 26.726 4.047 RESID 42 (C): H 8.503 8.503 8.696 -0.193 RESID 43 (A): N 132.181 132.181 132.182 -0.001 RESID 43 (A): HA 4.165 4.165 4.157 0.008 RESID 43 (A): C 177.706 177.706 178.274 -0.568 RESID 43 (A): CA 53.643 53.643 54.611 -0.968 RESID 43 (A): CB 19.411 19.411 18.554 0.857 RESID 43 (A): H 9.493 9.493 9.011 0.482 RESID 44 (I): N 116.079 116.079 115.231 0.848 RESID 44 (I): HA 3.796 3.796 3.600 0.196 RESID 44 (I): C 176.208 176.208 176.943 -0.735 RESID 44 (I): CA 64.532 64.532 63.871 0.661 RESID 44 (I): CB 39.092 39.092 38.112 0.980 RESID 44 (I): H 7.956 7.956 7.803 0.153 RESID 45 (C): N 116.456 116.456 111.700 4.756 RESID 45 (C): HA 5.024 5.024 4.463 0.561 RESID 45 (C): C 175.747 175.747 174.954 0.793 RESID 45 (C): CA 59.181 59.181 57.108 2.073 RESID 45 (C): CB 32.878 32.878 27.945 4.933 RESID 45 (C): H 7.818 7.818 7.619 0.199 RESID 46 (R): N 117.125 117.125 121.280 -4.155 RESID 46 (R): HA 4.005 4.005 4.129 -0.124 RESID 46 (R): C 175.539 175.539 174.574 0.965 RESID 46 (R): CA 59.784 59.784 57.150 2.634 RESID 46 (R): CB 26.594 26.594 28.143 -1.549 RESID 46 (R): H 8.511 8.511 8.016 0.495 RESID 47 (N): N 121.377 121.377 115.667 5.710 RESID 47 (N): HA 5.012 5.012 4.929 0.083 RESID 47 (N): C 175.537 175.537 173.633 1.904 RESID 47 (N): CA 49.022 49.022 51.066 -2.045 RESID 47 (N): CB 39.015 39.015 41.465 -2.450 RESID 47 (N): H 8.720 8.720 7.523 1.197 RESID 48 (H): N 122.235 122.235 118.821 3.414 RESID 48 (H): HA 4.499 4.499 4.911 -0.412 RESID 48 (H): C 177.722 177.722 177.064 0.658 RESID 48 (H): CA 58.872 58.872 57.533 1.339 RESID 48 (H): CB 30.720 30.720 31.444 -0.724 RESID 48 (H): H 9.226 9.226 8.749 0.477 RESID 49 (I): N 126.643 126.643 123.406 3.237 RESID 49 (I): HA 3.400 3.400 3.711 -0.311 RESID 49 (I): CA 61.488 61.488 63.244 -1.756 RESID 49 (I): CB 38.971 38.971 38.731 0.240 RESID 49 (I): H 7.991 7.991 7.321 0.670 RESID 50 (M): HA 4.268 4.268 4.785 -0.517 RESID 50 (M): C 177.236 177.236 174.298 2.938 RESID 50 (M): CA 54.795 54.795 54.858 -0.063 RESID 50 (M): CB 31.357 31.357 32.861 -1.504 RESID 51 (D): N 121.143 121.143 123.586 -2.443 RESID 51 (D): HA 5.013 5.013 5.291 -0.278 RESID 51 (D): C 176.770 176.770 174.662 2.108 RESID 51 (D): CA 50.103 50.103 53.224 -3.120 RESID 51 (D): CB 43.285 43.285 43.728 -0.443 RESID 51 (D): H 7.854 7.854 8.083 -0.229 RESID 52 (L): N 119.501 119.501 121.547 -2.046 RESID 52 (L): HA 4.346 4.346 4.328 0.018 RESID 52 (L): C 177.049 177.049 176.317 0.732 RESID 52 (L): CA 55.431 55.431 55.407 0.024 RESID 52 (L): CB 43.355 43.355 42.729 0.626 RESID 52 (L): H 8.484 8.484 8.583 -0.099 RESID 53 (C): N 120.790 120.790 117.698 3.092 RESID 53 (C): HA 3.846 3.846 4.653 -0.807 RESID 53 (C): C 175.247 175.247 176.553 -1.306 RESID 53 (C): CA 57.831 57.831 58.033 -0.202 RESID 53 (C): CB 31.644 31.644 28.553 3.091 RESID 53 (C): H 8.151 8.151 8.182 -0.031 RESID 54 (I): N 116.790 116.790 119.888 -3.098 RESID 54 (I): HA 3.935 3.935 3.687 0.248 RESID 54 (I): C 176.615 176.615 178.010 -1.395 RESID 54 (I): CA 63.906 63.906 65.224 -1.318 RESID 54 (I): CB 39.034 39.034 37.171 1.863 RESID 54 (I): H 6.626 6.626 8.672 -2.046 RESID 55 (E): N 123.451 123.451 119.785 3.666 RESID 55 (E): HA 4.154 4.154 4.184 -0.030 RESID 55 (E): C 179.075 179.075 178.800 0.275 RESID 55 (E): CA 59.781 59.781 58.956 0.825 RESID 55 (E): CB 30.464 30.464 29.297 1.167 RESID 55 (E): H 7.642 7.642 8.637 -0.995 RESID 56 (C): N 124.445 124.445 116.963 7.482 RESID 56 (C): HA 3.988 3.988 4.195 -0.207 RESID 56 (C): C 178.290 178.290 177.240 1.050 RESID 56 (C): CA 64.978 64.978 62.593 2.385 RESID 56 (C): CB 29.652 29.652 26.235 3.417 RESID 56 (C): H 8.676 8.676 8.298 0.378 RESID 57 (Q): N 117.736 117.736 120.329 -2.593 RESID 57 (Q): HA 3.892 3.892 4.060 -0.168 RESID 57 (Q): C 177.428 177.428 177.713 -0.285 RESID 57 (Q): CA 58.872 58.872 58.471 0.401 RESID 57 (Q): CB 28.828 28.828 27.268 1.560 RESID 57 (Q): H 8.419 8.419 8.242 0.177 RESID 58 (A): N 119.578 119.578 121.683 -2.105 RESID 58 (A): HA 4.277 4.277 4.133 0.144 RESID 58 (A): C 178.087 178.087 179.512 -1.425 RESID 58 (A): CA 53.522 53.522 53.722 -0.200 RESID 58 (A): CB 19.017 19.017 19.130 -0.113 RESID 58 (A): H 7.335 7.335 7.853 -0.518 RESID 59 (N): N 116.209 116.209 115.100 1.109 RESID 59 (N): HA 4.818 4.818 4.550 0.268 RESID 59 (N): C 175.372 175.372 176.550 -1.178 RESID 59 (N): CA 52.658 52.658 54.902 -2.244 RESID 59 (N): CB 39.109 39.109 39.144 -0.035 RESID 59 (N): H 7.617 7.617 8.258 -0.641 RESID 60 (Q): N 120.078 120.078 116.500 3.578 RESID 60 (Q): HA 4.212 4.212 3.947 0.265 RESID 60 (Q): C 176.218 176.218 176.564 -0.346 RESID 60 (Q): CA 57.310 57.310 57.523 -0.213 RESID 60 (Q): CB 28.650 28.650 27.709 0.941 RESID 60 (Q): H 8.116 8.116 8.503 -0.387 RESID 61 (A): N 122.298 122.298 120.431 1.867 RESID 61 (A): HA 4.318 4.318 4.099 0.219 RESID 61 (A): C 177.964 177.964 177.836 0.128 RESID 61 (A): CA 53.440 53.440 53.902 -0.462 RESID 61 (A): CB 18.652 18.652 18.457 0.195 RESID 61 (A): H 8.345 8.345 8.438 -0.093 RESID 62 (S): N 113.232 113.232 113.235 -0.003 RESID 62 (S): HA 4.454 4.454 4.321 0.133 RESID 62 (S): C 174.747 174.747 175.337 -0.590 RESID 62 (S): CA 58.197 58.197 59.688 -1.491 RESID 62 (S): CB 63.906 63.906 63.803 0.103 RESID 62 (S): H 8.011 8.011 8.214 -0.203 RESID 63 (A): N 125.573 125.573 121.619 3.954 RESID 63 (A): HA 4.183 4.183 3.951 0.232 RESID 63 (A): C 178.091 178.091 176.987 1.104 RESID 63 (A): CA 53.006 53.006 54.036 -1.030 RESID 63 (A): CB 18.756 18.756 17.169 1.587 RESID 63 (A): H 8.323 8.323 7.849 0.474 RESID 64 (T): N 111.006 111.006 113.042 -2.036 RESID 64 (T): HA 4.495 4.495 4.592 -0.097 RESID 64 (T): C 175.346 175.346 175.107 0.239 RESID 64 (T): CA 61.903 61.903 61.565 0.338 RESID 64 (T): CB 69.903 69.903 68.975 0.928 RESID 64 (T): H 8.071 8.071 7.937 0.134 RESID 65 (S): N 118.037 118.037 121.894 -3.857 RESID 65 (S): HA 4.524 4.524 4.499 0.025 RESID 65 (S): C 175.131 175.131 175.872 -0.741 RESID 65 (S): CA 59.795 59.795 59.767 0.028 RESID 65 (S): CB 63.833 63.833 63.785 0.048 RESID 65 (S): H 8.328 8.328 8.602 -0.274 RESID 66 (E): N 121.505 121.505 119.476 2.029 RESID 66 (E): HA 4.314 4.314 4.071 0.243 RESID 66 (E): C 176.394 176.394 176.225 0.169 RESID 66 (E): CA 56.995 56.995 59.617 -2.622 RESID 66 (E): CB 30.310 30.310 29.744 0.566 RESID 66 (E): H 8.368 8.368 8.765 -0.397 RESID 67 (E): N 119.409 119.409 113.132 6.277 RESID 67 (E): HA 4.291 4.291 4.669 -0.378 RESID 67 (E): C 175.079 175.079 174.778 0.301 RESID 67 (E): CA 56.480 56.480 54.876 1.604 RESID 67 (E): CB 29.931 29.931 31.024 -1.093 RESID 67 (E): H 8.074 8.074 7.516 0.558 RESID 68 (C): N 126.937 126.937 123.474 3.463 RESID 68 (C): HA 4.288 4.288 4.677 -0.389 RESID 68 (C): C 174.423 174.423 174.540 -0.117 RESID 68 (C): CA 59.809 59.809 60.142 -0.333 RESID 68 (C): CB 28.670 28.670 27.927 0.743 RESID 68 (C): H 8.340 8.340 8.645 -0.305 RESID 69 (T): N 116.442 116.442 109.669 6.773 RESID 69 (T): HA 4.891 4.891 4.661 0.230 RESID 69 (T): C 175.561 175.561 172.999 2.562 RESID 69 (T): CA 60.817 60.817 62.033 -1.216 RESID 69 (T): CB 71.654 71.654 70.778 0.876 RESID 69 (T): H 7.497 7.497 7.536 -0.039 RESID 70 (V): N 123.637 123.637 123.763 -0.126 RESID 70 (V): HA 4.335 4.335 4.807 -0.472 RESID 70 (V): C 174.368 174.368 173.309 1.059 RESID 70 (V): CA 62.942 62.942 59.828 3.114 RESID 70 (V): CB 33.897 33.897 36.059 -2.162 RESID 70 (V): H 8.862 8.862 8.868 -0.006 RESID 71 (A): N 128.540 128.540 127.207 1.333 RESID 71 (A): HA 5.286 5.286 4.644 0.642 RESID 71 (A): C 174.520 174.520 175.098 -0.578 RESID 71 (A): CA 50.772 50.772 51.286 -0.514 RESID 71 (A): CB 23.975 23.975 22.673 1.302 RESID 71 (A): H 9.247 9.247 8.781 0.466 RESID 72 (W): N 120.167 120.167 121.586 -1.419 RESID 72 (W): HA 5.420 5.420 5.171 0.249 RESID 72 (W): C 177.182 177.182 176.699 0.483 RESID 72 (W): CA 56.763 56.763 55.381 1.382 RESID 72 (W): CB 32.630 32.630 31.966 0.664 RESID 72 (W): H 9.065 9.065 9.066 -0.001 RESID 73 (G): N 110.755 110.755 108.246 2.509 RESID 73 (G): C 177.914 177.914 174.782 3.132 RESID 73 (G): CA 44.167 44.167 43.412 0.755 RESID 73 (G): H 9.128 9.128 9.542 -0.414 RESID 74 (V): N 122.747 122.747 126.150 -3.403 RESID 74 (V): HA 3.836 3.836 3.722 0.114 RESID 74 (V): C 176.014 176.014 176.482 -0.468 RESID 74 (V): CA 64.993 64.993 65.529 -0.536 RESID 74 (V): CB 31.720 31.720 32.030 -0.310 RESID 74 (V): H 8.299 8.299 8.373 -0.074 RESID 75 (C): N 116.720 116.720 118.837 -2.117 RESID 75 (C): HA 4.295 4.295 4.351 -0.056 RESID 75 (C): C 174.359 174.359 174.480 -0.121 RESID 75 (C): CA 58.217 58.217 59.038 -0.821 RESID 75 (C): CB 29.701 29.701 24.969 4.732 RESID 75 (C): H 7.567 7.567 8.230 -0.663 RESID 76 (N): N 114.522 114.522 118.797 -4.275 RESID 76 (N): HA 4.434 4.434 4.303 0.131 RESID 76 (N): C 173.726 173.726 173.504 0.222 RESID 76 (N): CA 55.652 55.652 54.236 1.416 RESID 76 (N): CB 36.948 36.948 36.751 0.197 RESID 76 (N): H 8.060 8.060 8.006 0.054 RESID 77 (H): N 117.754 117.754 116.488 1.266 RESID 77 (H): HA 4.717 4.717 4.760 -0.043 RESID 77 (H): C 172.650 172.650 173.056 -0.406 RESID 77 (H): CA 57.826 57.826 54.532 3.295 RESID 77 (H): CB 32.889 32.889 34.087 -1.198 RESID 77 (H): H 7.797 7.797 7.642 0.155 RESID 78 (A): N 122.889 122.889 122.645 0.244 RESID 78 (A): HA 4.949 4.949 5.348 -0.399 RESID 78 (A): C 174.873 174.873 174.945 -0.072 RESID 78 (A): CA 49.529 49.529 51.627 -2.098 RESID 78 (A): CB 20.077 20.077 21.869 -1.792 RESID 78 (A): H 7.811 7.811 8.365 -0.554 RESID 79 (F): N 113.618 113.618 119.904 -6.286 RESID 79 (F): HA 4.699 4.699 4.722 -0.023 RESID 79 (F): C 176.138 176.138 174.741 1.397 RESID 79 (F): CA 55.349 55.349 56.698 -1.349 RESID 79 (F): CB 45.586 45.586 43.521 2.065 RESID 79 (F): H 8.377 8.377 8.736 -0.359 RESID 80 (H): N 118.823 118.823 120.177 -1.354 RESID 80 (H): HA 4.829 4.829 4.871 -0.042 RESID 80 (H): C 177.268 177.268 176.387 0.881 RESID 80 (H): CA 60.949 60.949 55.875 5.074 RESID 80 (H): CB 29.735 29.735 30.784 -1.049 RESID 80 (H): H 8.429 8.429 8.371 0.058 RESID 81 (F): N 129.040 129.040 126.418 2.622 RESID 81 (F): HA 4.339 4.339 4.285 0.054 RESID 81 (F): C 178.911 178.911 176.929 1.982 RESID 81 (F): CA 61.838 61.838 62.456 -0.618 RESID 81 (F): CB 39.056 39.056 39.355 -0.299 RESID 81 (F): H 9.881 9.881 8.705 1.176 RESID 82 (H): N 120.611 120.611 118.770 1.841 RESID 82 (H): HA 4.286 4.286 4.024 0.262 RESID 82 (H): C 177.694 177.694 176.796 0.898 RESID 82 (H): CA 58.904 58.904 59.825 -0.921 RESID 82 (H): CB 32.833 32.833 29.870 2.963 RESID 82 (H): H 10.457 10.457 8.144 2.313 RESID 83 (C): N 117.628 117.628 117.432 0.196 RESID 83 (C): HA 4.154 4.154 4.111 0.043 RESID 83 (C): C 177.768 177.768 177.005 0.763 RESID 83 (C): CA 62.968 62.968 62.121 0.847 RESID 83 (C): CB 28.904 28.904 26.269 2.635 RESID 83 (C): H 6.933 6.933 8.308 -1.375 RESID 84 (I): N 119.139 119.139 120.582 -1.443 RESID 84 (I): HA 3.842 3.842 3.449 0.393 RESID 84 (I): C 175.705 175.705 177.048 -1.343 RESID 84 (I): CA 59.877 59.877 63.510 -3.633 RESID 84 (I): CB 38.077 38.077 37.735 0.342 RESID 84 (I): H 8.290 8.290 8.863 -0.573 RESID 85 (S): N 118.224 118.224 116.706 1.518 RESID 85 (S): HA 3.995 3.995 3.987 0.008 RESID 85 (S): C 176.097 176.097 176.337 -0.240 RESID 85 (S): CA 62.841 62.841 62.563 0.278 RESID 85 (S): CB 62.009 62.009 62.371 -0.362 RESID 85 (S): H 8.157 8.157 8.245 -0.088 RESID 86 (R): N 120.496 120.496 122.813 -2.317 RESID 86 (R): HA 4.024 4.024 4.048 -0.024 RESID 86 (R): C 179.382 179.382 178.090 1.292 RESID 86 (R): CA 59.865 59.865 58.636 1.229 RESID 86 (R): CB 29.860 29.860 29.590 0.271 RESID 86 (R): H 7.174 7.174 7.467 -0.293 RESID 87 (W): N 123.951 123.951 120.542 3.409 RESID 87 (W): HA 4.159 4.159 4.207 -0.048 RESID 87 (W): C 177.572 177.572 178.123 -0.551 RESID 87 (W): CA 60.924 60.924 60.142 0.782 RESID 87 (W): CB 29.246 29.246 29.605 -0.359 RESID 87 (W): H 7.981 7.981 8.055 -0.074 RESID 88 (L): N 116.707 116.707 117.834 -1.127 RESID 88 (L): HA 4.763 4.763 4.256 0.507 RESID 88 (L): C 178.008 178.008 178.947 -0.939 RESID 88 (L): CA 55.728 55.728 56.878 -1.150 RESID 88 (L): CB 42.196 42.196 41.813 0.383 RESID 88 (L): H 8.246 8.246 8.277 -0.031 RESID 89 (K): N 117.240 117.240 116.852 0.388 RESID 89 (K): HA 4.081 4.081 4.032 0.049 RESID 89 (K): C 178.385 178.385 177.808 0.577 RESID 89 (K): CA 58.911 58.911 58.607 0.304 RESID 89 (K): CB 32.304 32.304 32.368 -0.064 RESID 89 (K): H 7.309 7.309 8.114 -0.805 RESID 90 (T): N 106.446 106.446 111.113 -4.667 RESID 90 (T): HA 4.383 4.383 4.126 0.257 RESID 90 (T): C 173.919 173.919 174.431 -0.512 RESID 90 (T): CA 62.069 62.069 62.390 -0.321 RESID 90 (T): CB 70.133 70.133 69.642 0.491 RESID 90 (T): H 7.452 7.452 7.462 -0.010 RESID 91 (R): N 121.616 121.616 119.762 1.854 RESID 91 (R): HA 4.405 4.405 4.410 -0.005 RESID 91 (R): C 174.754 174.754 175.224 -0.470 RESID 91 (R): CA 54.833 54.833 53.249 1.584 RESID 91 (R): CB 33.885 33.885 31.799 2.086 RESID 91 (R): H 7.426 7.426 7.796 -0.370 RESID 92 (Q): N 118.161 118.161 120.194 -2.033 RESID 92 (Q): HA 4.708 4.708 4.308 0.400 RESID 92 (Q): C 176.437 176.437 174.863 1.574 RESID 92 (Q): CA 55.783 55.783 57.563 -1.780 RESID 92 (Q): CB 28.958 28.958 30.003 -1.045 RESID 92 (Q): H 8.526 8.526 8.642 -0.116 RESID 93 (V): N 109.557 109.557 111.936 -2.379 RESID 93 (V): HA 5.065 5.065 5.059 0.006 RESID 93 (V): C 174.806 174.806 175.444 -0.638 RESID 93 (V): CA 58.348 58.348 59.111 -0.763 RESID 93 (V): CB 35.308 35.308 34.498 0.810 RESID 93 (V): H 7.083 7.083 7.188 -0.105 RESID 94 (C): N 123.889 123.889 122.629 1.260 RESID 94 (C): HA 4.504 4.504 4.553 -0.049 RESID 94 (C): CA 56.860 56.860 61.196 -4.336 RESID 94 (C): CB 30.765 30.765 26.550 4.215 RESID 94 (C): H 9.020 9.020 9.303 -0.283 RESID 95 (P): HA 4.080 4.080 4.019 0.061 RESID 95 (P): C 177.037 177.037 176.525 0.512 RESID 95 (P): CA 63.998 63.998 64.428 -0.430 RESID 95 (P): CB 31.662 31.662 30.905 0.757 RESID 96 (L): N 118.497 118.497 116.443 2.054 RESID 96 (L): HA 4.316 4.316 4.329 -0.013 RESID 96 (L): C 177.797 177.797 177.381 0.416 RESID 96 (L): CA 55.812 55.812 56.418 -0.606 RESID 96 (L): CB 43.074 43.074 41.880 1.194 RESID 96 (L): H 8.798 8.798 7.720 1.078 RESID 97 (D): N 114.958 114.958 117.802 -2.844 RESID 97 (D): HA 4.952 4.952 4.715 0.237 RESID 97 (D): C 175.946 175.946 176.343 -0.397 RESID 97 (D): CA 54.712 54.712 54.357 0.355 RESID 97 (D): CB 43.183 43.183 40.991 2.192 RESID 97 (D): H 7.396 7.396 8.334 -0.938 RESID 98 (N): N 115.407 115.407 114.656 0.751 RESID 98 (N): HA 4.424 4.424 4.517 -0.093 RESID 98 (N): C 173.934 173.934 174.087 -0.153 RESID 98 (N): CA 55.302 55.302 54.579 0.723 RESID 98 (N): CB 38.996 38.996 37.199 1.797 RESID 98 (N): H 8.332 8.332 8.270 0.062 RESID 99 (R): N 119.005 119.005 117.838 1.167 RESID 99 (R): HA 4.472 4.472 4.586 -0.114 RESID 99 (R): C 176.631 176.631 175.376 1.255 RESID 99 (R): CA 55.821 55.821 53.675 2.146 RESID 99 (R): CB 30.970 30.970 31.962 -0.992 RESID 99 (R): H 8.825 8.825 7.945 0.880 RESID 100 (E): N 122.676 122.676 122.895 -0.219 RESID 100 (E): HA 4.150 4.150 4.274 -0.124 RESID 100 (E): C 176.647 176.647 176.006 0.641 RESID 100 (E): CA 58.348 58.348 57.413 0.935 RESID 100 (E): CB 29.734 29.734 30.269 -0.535 RESID 100 (E): H 8.869 8.869 8.733 0.136 RESID 101 (W): N 126.288 126.288 129.846 -3.558 RESID 101 (W): HA 4.603 4.603 4.677 -0.074 RESID 101 (W): C 175.786 175.786 175.168 0.618 RESID 101 (W): CA 57.935 57.935 58.020 -0.085 RESID 101 (W): CB 29.758 29.758 30.197 -0.439 RESID 101 (W): H 8.437 8.437 8.341 0.096 RESID 102 (E): N 127.912 127.912 124.343 3.569 RESID 102 (E): HA 4.272 4.272 4.373 -0.101 RESID 102 (E): C 174.791 174.791 174.289 0.502 RESID 102 (E): CA 54.724 54.724 54.057 0.666 RESID 102 (E): CB 33.255 33.255 33.288 -0.033 RESID 102 (E): H 7.319 7.319 7.480 -0.161 RESID 103 (F): N 122.445 122.445 122.921 -0.476 RESID 103 (F): HA 4.368 4.368 4.702 -0.334 RESID 103 (F): C 176.419 176.419 176.006 0.413 RESID 103 (F): CA 60.070 60.070 59.354 0.716 RESID 103 (F): CB 39.874 39.874 39.636 0.238 RESID 103 (F): H 8.827 8.827 8.763 0.064 RESID 104 (Q): N 122.896 122.896 126.805 -3.909 RESID 104 (Q): HA 4.286 4.286 4.411 -0.125 RESID 104 (Q): C 175.487 175.487 175.322 0.165 RESID 104 (Q): CA 56.270 56.270 57.362 -1.093 RESID 104 (Q): CB 30.546 30.546 30.679 -0.133 RESID 104 (Q): H 9.119 9.119 9.111 0.008 RESID 105 (K): N 121.917 121.917 116.033 5.884 RESID 105 (K): HA 4.436 4.436 4.538 -0.102 RESID 105 (K): C 175.219 175.219 175.388 -0.169 RESID 105 (K): CA 56.282 56.282 55.854 0.428 RESID 105 (K): CB 33.804 33.804 34.785 -0.981 RESID 105 (K): H 8.308 8.308 7.790 0.518 RESID 106 (Y): N 121.451 121.451 119.666 1.785 RESID 106 (Y): HA 4.814 4.814 4.547 0.267 RESID 106 (Y): C 176.017 176.017 174.561 1.456 RESID 106 (Y): CA 57.828 57.828 58.133 -0.305 RESID 106 (Y): CB 39.606 39.606 38.760 0.846 RESID 106 (Y): H 8.431 8.431 8.541 -0.110 RESID 107 (G): N 110.965 110.965 106.395 4.570 RESID 107 (G): C 172.723 172.723 173.011 -0.288 RESID 107 (G): CA 45.282 45.282 43.603 1.679 RESID 107 (G): H 8.395 8.395 7.295 1.100 N HA C CA CB H RESID 36 (D): 0.400 -0.097 -0.351 -0.958 0.712 -0.394 RESID 37 (I): 1.974 -0.326 0.723 2.067 -1.794 0.004 RESID 38 (V): 1.862 -0.022 -0.063 -0.027 0.505 -0.104 RESID 39 (V): -5.620 0.297 -0.484 -0.482 3.293 -0.445 RESID 40 (D): -2.196 -0.218 0.371 0.496 -1.215 -0.644 RESID 41 (N): -0.324 -0.097 1.305 0.125 -2.306 0.309 RESID 42 (C): 2.950 -0.256 1.329 0.496 4.047 -0.193 RESID 43 (A): -0.001 0.008 -0.568 -0.968 0.857 0.482 RESID 44 (I): 0.848 0.196 -0.735 0.661 0.980 0.153 RESID 45 (C): 4.756 0.561 0.793 2.073 4.933 0.199 RESID 46 (R): -4.155 -0.124 0.965 2.634 -1.549 0.495 RESID 47 (N): 5.710 0.083 1.904 -2.045 -2.450 1.197 RESID 48 (H): 3.414 -0.412 0.658 1.339 -0.724 0.477 RESID 49 (I): 3.237 -0.311 ----- -1.756 0.240 0.670 RESID 50 (M): ----- -0.517 2.938 -0.063 -1.504 ----- RESID 51 (D): -2.443 -0.278 2.108 -3.120 -0.443 -0.229 RESID 52 (L): -2.046 0.018 0.732 0.024 0.626 -0.099 RESID 53 (C): 3.092 -0.807 -1.306 -0.202 3.091 -0.031 RESID 54 (I): -3.098 0.248 -1.395 -1.318 1.863 -2.046 RESID 55 (E): 3.666 -0.030 0.275 0.825 1.167 -0.995 RESID 56 (C): 7.482 -0.207 1.050 2.385 3.417 0.378 RESID 57 (Q): -2.593 -0.168 -0.285 0.401 1.560 0.177 RESID 58 (A): -2.105 0.144 -1.425 -0.200 -0.113 -0.518 RESID 59 (N): 1.109 0.268 -1.178 -2.244 -0.035 -0.641 RESID 60 (Q): 3.578 0.265 -0.346 -0.213 0.941 -0.387 RESID 61 (A): 1.867 0.219 0.128 -0.462 0.195 -0.093 RESID 62 (S): -0.003 0.133 -0.590 -1.491 0.103 -0.203 RESID 63 (A): 3.954 0.232 1.104 -1.030 1.587 0.474 RESID 64 (T): -2.036 -0.097 0.239 0.338 0.928 0.134 RESID 65 (S): -3.857 0.025 -0.741 0.028 0.048 -0.274 RESID 66 (E): 2.029 0.243 0.169 -2.622 0.566 -0.397 RESID 67 (E): 6.277 -0.378 0.301 1.604 -1.093 0.558 RESID 68 (C): 3.463 -0.389 -0.117 -0.333 0.743 -0.305 RESID 69 (T): 6.773 0.230 2.562 -1.216 0.876 -0.039 RESID 70 (V): -0.126 -0.472 1.059 3.114 -2.162 -0.006 RESID 71 (A): 1.333 0.642 -0.578 -0.514 1.302 0.466 RESID 72 (W): -1.419 0.249 0.483 1.382 0.664 -0.001 RESID 73 (G): 2.509 ----- 3.132 0.755 ----- -0.414 RESID 74 (V): -3.403 0.114 -0.468 -0.536 -0.310 -0.074 RESID 75 (C): -2.117 -0.056 -0.121 -0.821 4.732 -0.663 RESID 76 (N): -4.275 0.131 0.222 1.416 0.197 0.054 RESID 77 (H): 1.266 -0.043 -0.406 3.295 -1.198 0.155 RESID 78 (A): 0.244 -0.399 -0.072 -2.098 -1.792 -0.554 RESID 79 (F): -6.286 -0.023 1.397 -1.349 2.065 -0.359 RESID 80 (H): -1.354 -0.042 0.881 5.074 -1.049 0.058 RESID 81 (F): 2.622 0.054 1.982 -0.618 -0.299 1.176 RESID 82 (H): 1.841 0.262 0.898 -0.921 2.963 2.313 RESID 83 (C): 0.196 0.043 0.763 0.847 2.635 -1.375 RESID 84 (I): -1.443 0.393 -1.343 -3.633 0.342 -0.573 RESID 85 (S): 1.518 0.008 -0.240 0.278 -0.362 -0.088 RESID 86 (R): -2.317 -0.024 1.292 1.229 0.271 -0.293 RESID 87 (W): 3.409 -0.048 -0.551 0.782 -0.359 -0.074 RESID 88 (L): -1.127 0.507 -0.939 -1.150 0.383 -0.031 RESID 89 (K): 0.388 0.049 0.577 0.304 -0.064 -0.805 RESID 90 (T): -4.667 0.257 -0.512 -0.321 0.491 -0.010 RESID 91 (R): 1.854 -0.005 -0.470 1.584 2.086 -0.370 RESID 92 (Q): -2.033 0.400 1.574 -1.780 -1.045 -0.116 RESID 93 (V): -2.379 0.006 -0.638 -0.763 0.810 -0.105 RESID 94 (C): 1.260 -0.049 ----- -4.336 4.215 -0.283 RESID 95 (P): ----- 0.061 0.512 -0.430 0.757 ----- RESID 96 (L): 2.054 -0.013 0.416 -0.606 1.194 1.078 RESID 97 (D): -2.844 0.237 -0.397 0.355 2.192 -0.938 RESID 98 (N): 0.751 -0.093 -0.153 0.723 1.797 0.062 RESID 99 (R): 1.167 -0.114 1.255 2.146 -0.992 0.880 RESID 100 (E): -0.219 -0.124 0.641 0.935 -0.535 0.136 RESID 101 (W): -3.558 -0.074 0.618 -0.085 -0.439 0.096 RESID 102 (E): 3.569 -0.101 0.502 0.666 -0.033 -0.161 RESID 103 (F): -0.476 -0.334 0.413 0.716 0.238 0.064 RESID 104 (Q): -3.909 -0.125 0.165 -1.093 -0.133 0.008 RESID 105 (K): 5.884 -0.102 -0.169 0.428 -0.981 0.518 RESID 106 (Y): 1.785 0.267 1.456 -0.305 0.846 -0.110 RESID 107 (G): 4.570 ----- -0.288 1.679 ----- 1.100 DATA CS_STAT_INFO N RMS: 3.159 ppm Count: 71 Average Difference: -0.382 +/- 3.158 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 75 Average Difference: 0.016 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 71 Average Difference: -0.339 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 1.570 ppm Count: 73 Average Difference: -0.025 +/- 1.581 ppm DATA CS_STAT_INFO CB RMS: 1.717 ppm Count: 71 Average Difference: -0.511 +/- 1.651 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 71 Average Difference: 0.021 +/- 0.613 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 35 (W): N 118.681 118.681 122.292 -3.611 RESID 35 (W): HA 4.643 4.643 4.894 -0.251 RESID 35 (W): C 175.833 175.833 174.918 0.915 RESID 35 (W): CA 56.900 56.900 54.685 2.215 RESID 35 (W): CB 29.375 29.375 30.218 -0.843 RESID 35 (W): H 7.831 7.831 7.252 0.579 RESID 36 (D): N 121.178 121.178 120.253 0.925 RESID 36 (D): HA 4.574 4.574 4.772 -0.198 RESID 36 (D): C 175.821 175.821 176.854 -1.033 RESID 36 (D): CA 54.622 54.622 52.637 1.985 RESID 36 (D): CB 41.150 41.150 43.764 -2.614 RESID 36 (D): H 8.111 8.111 8.503 -0.392 RESID 37 (I): N 120.177 120.177 117.384 2.793 RESID 37 (I): HA 4.156 4.156 4.318 -0.162 RESID 37 (I): C 175.817 175.817 175.041 0.776 RESID 37 (I): CA 61.638 61.638 61.153 0.485 RESID 37 (I): CB 39.034 39.034 37.859 1.175 RESID 37 (I): H 7.820 7.820 8.102 -0.282 RESID 38 (V): N 124.844 124.844 121.409 3.435 RESID 38 (V): HA 4.160 4.160 3.919 0.241 RESID 38 (V): C 176.102 176.102 177.005 -0.903 RESID 38 (V): CA 62.055 62.055 62.775 -0.720 RESID 38 (V): CB 32.764 32.764 32.215 0.549 RESID 38 (V): H 8.203 8.203 7.621 0.582 RESID 39 (V): N 123.813 123.813 125.967 -2.154 RESID 39 (V): HA 4.138 4.138 3.837 0.301 RESID 39 (V): C 174.919 174.919 175.825 -0.906 RESID 39 (V): CA 62.605 62.605 63.574 -0.969 RESID 39 (V): CB 32.825 32.825 32.098 0.727 RESID 39 (V): H 8.163 8.163 8.452 -0.289 RESID 40 (D): N 122.074 122.074 116.722 5.352 RESID 40 (D): HA 4.468 4.468 4.518 -0.050 RESID 40 (D): C 174.408 174.408 175.100 -0.692 RESID 40 (D): CA 54.389 54.389 54.943 -0.554 RESID 40 (D): CB 41.155 41.155 40.652 0.503 RESID 40 (D): H 8.154 8.154 8.320 -0.166 RESID 41 (N): N 115.983 115.983 116.313 -0.330 RESID 41 (N): HA 4.762 4.762 4.898 -0.136 RESID 41 (N): C 174.643 174.643 173.473 1.170 RESID 41 (N): CA 52.326 52.326 52.059 0.268 RESID 41 (N): CB 40.384 40.384 42.084 -1.700 RESID 41 (N): H 7.901 7.901 7.285 0.616 RESID 42 (C): N 123.612 123.612 122.447 1.165 RESID 42 (C): HA 4.286 4.286 4.453 -0.167 RESID 42 (C): C 176.756 176.756 175.557 1.199 RESID 42 (C): CA 58.800 58.800 59.303 -0.503 RESID 42 (C): CB 30.773 30.773 26.502 4.271 RESID 42 (C): H 8.503 8.503 8.764 -0.261 RESID 43 (A): N 132.181 132.181 131.144 1.037 RESID 43 (A): HA 4.165 4.165 4.267 -0.102 RESID 43 (A): C 177.706 177.706 178.184 -0.478 RESID 43 (A): CA 53.643 53.643 54.504 -0.861 RESID 43 (A): CB 19.411 19.411 18.564 0.848 RESID 43 (A): H 9.493 9.493 8.862 0.631 RESID 44 (I): N 116.079 116.079 116.170 -0.091 RESID 44 (I): HA 3.796 3.796 3.522 0.274 RESID 44 (I): C 176.208 176.208 176.831 -0.623 RESID 44 (I): CA 64.532 64.532 64.440 0.092 RESID 44 (I): CB 39.092 39.092 37.936 1.156 RESID 44 (I): H 7.956 7.956 7.818 0.138 RESID 45 (C): N 116.456 116.456 112.355 4.101 RESID 45 (C): HA 5.024 5.024 4.698 0.326 RESID 45 (C): C 175.747 175.747 175.329 0.418 RESID 45 (C): CA 59.181 59.181 57.285 1.896 RESID 45 (C): CB 32.878 32.878 28.614 4.264 RESID 45 (C): H 7.818 7.818 7.864 -0.046 RESID 46 (R): N 117.125 117.125 121.373 -4.248 RESID 46 (R): HA 4.005 4.005 4.095 -0.090 RESID 46 (R): C 175.539 175.539 174.246 1.293 RESID 46 (R): CA 59.784 59.784 57.196 2.588 RESID 46 (R): CB 26.594 26.594 27.477 -0.884 RESID 46 (R): H 8.511 8.511 8.117 0.394 RESID 47 (N): N 121.377 121.377 116.436 4.941 RESID 47 (N): HA 5.012 5.012 4.926 0.086 RESID 47 (N): C 175.537 175.537 174.031 1.506 RESID 47 (N): CA 49.022 49.022 51.945 -2.923 RESID 47 (N): CB 39.015 39.015 41.414 -2.399 RESID 47 (N): H 8.720 8.720 7.684 1.036 RESID 48 (H): N 122.235 122.235 120.514 1.721 RESID 48 (H): HA 4.499 4.499 4.305 0.194 RESID 48 (H): C 177.722 177.722 175.303 2.419 RESID 48 (H): CA 58.872 58.872 58.003 0.869 RESID 48 (H): CB 30.720 30.720 30.718 0.002 RESID 48 (H): H 9.226 9.226 8.672 0.554 RESID 49 (I): N 126.643 126.643 124.027 2.616 RESID 49 (I): HA 3.400 3.400 3.903 -0.503 RESID 49 (I): CA 61.488 61.488 62.103 -0.615 RESID 49 (I): CB 38.971 38.971 38.884 0.087 RESID 49 (I): H 7.991 7.991 7.978 0.013 RESID 50 (M): HA 4.268 4.268 4.268 -0.000 RESID 50 (M): C 177.236 177.236 174.545 2.691 RESID 50 (M): CA 54.795 54.795 56.937 -2.142 RESID 50 (M): CB 31.357 31.357 30.055 1.302 RESID 51 (D): N 121.143 121.143 119.182 1.961 RESID 51 (D): HA 5.013 5.013 5.494 -0.481 RESID 51 (D): C 176.770 176.770 175.108 1.662 RESID 51 (D): CA 50.103 50.103 52.453 -2.350 RESID 51 (D): CB 43.285 43.285 44.886 -1.601 RESID 51 (D): H 7.854 7.854 8.180 -0.326 RESID 52 (L): N 119.501 119.501 121.510 -2.009 RESID 52 (L): HA 4.346 4.346 4.236 0.110 RESID 52 (L): C 177.049 177.049 176.324 0.725 RESID 52 (L): CA 55.431 55.431 55.711 -0.280 RESID 52 (L): CB 43.355 43.355 42.633 0.722 RESID 52 (L): H 8.484 8.484 8.636 -0.152 RESID 53 (C): N 120.790 120.790 119.283 1.507 RESID 53 (C): HA 3.846 3.846 4.534 -0.688 RESID 53 (C): C 175.247 175.247 176.736 -1.489 RESID 53 (C): CA 57.831 57.831 58.420 -0.589 RESID 53 (C): CB 31.644 31.644 28.267 3.377 RESID 53 (C): H 8.151 8.151 8.307 -0.156 RESID 54 (I): N 116.790 116.790 120.124 -3.334 RESID 54 (I): HA 3.935 3.935 3.783 0.152 RESID 54 (I): C 176.615 176.615 177.470 -0.855 RESID 54 (I): CA 63.906 63.906 65.588 -1.682 RESID 54 (I): CB 39.034 39.034 37.738 1.296 RESID 54 (I): H 6.626 6.626 8.823 -2.197 RESID 55 (E): N 123.451 123.451 119.109 4.342 RESID 55 (E): HA 4.154 4.154 4.278 -0.124 RESID 55 (E): C 179.075 179.075 178.482 0.593 RESID 55 (E): CA 59.781 59.781 58.540 1.241 RESID 55 (E): CB 30.464 30.464 28.927 1.537 RESID 55 (E): H 7.642 7.642 8.463 -0.821 RESID 56 (C): N 124.445 124.445 118.038 6.407 RESID 56 (C): HA 3.988 3.988 4.190 -0.202 RESID 56 (C): C 178.290 178.290 177.113 1.177 RESID 56 (C): CA 64.978 64.978 62.935 2.043 RESID 56 (C): CB 29.652 29.652 26.226 3.426 RESID 56 (C): H 8.676 8.676 8.266 0.410 RESID 57 (Q): N 117.736 117.736 120.925 -3.189 RESID 57 (Q): HA 3.892 3.892 4.022 -0.130 RESID 57 (Q): C 177.428 177.428 177.429 -0.001 RESID 57 (Q): CA 58.872 58.872 58.585 0.287 RESID 57 (Q): CB 28.828 28.828 27.581 1.247 RESID 57 (Q): H 8.419 8.419 8.494 -0.075 RESID 58 (A): N 119.578 119.578 121.803 -2.225 RESID 58 (A): HA 4.277 4.277 4.128 0.149 RESID 58 (A): C 178.087 178.087 179.472 -1.385 RESID 58 (A): CA 53.522 53.522 53.764 -0.242 RESID 58 (A): CB 19.017 19.017 19.103 -0.086 RESID 58 (A): H 7.335 7.335 7.865 -0.530 RESID 59 (N): N 116.209 116.209 114.892 1.317 RESID 59 (N): HA 4.818 4.818 4.565 0.253 RESID 59 (N): C 175.372 175.372 175.548 -0.176 RESID 59 (N): CA 52.658 52.658 54.183 -1.525 RESID 59 (N): CB 39.109 39.109 39.238 -0.129 RESID 59 (N): H 7.617 7.617 8.305 -0.688 RESID 60 (Q): N 120.078 120.078 117.767 2.311 RESID 60 (Q): HA 4.212 4.212 4.020 0.192 RESID 60 (Q): C 176.218 176.218 174.177 2.041 RESID 60 (Q): CA 57.310 57.310 56.142 1.168 RESID 60 (Q): CB 28.650 28.650 26.898 1.752 RESID 60 (Q): H 8.116 8.116 8.017 0.099 RESID 61 (A): N 122.298 122.298 127.372 -5.074 RESID 61 (A): HA 4.318 4.318 4.350 -0.032 RESID 61 (A): C 177.964 177.964 177.595 0.369 RESID 61 (A): CA 53.440 53.440 52.237 1.203 RESID 61 (A): CB 18.652 18.652 19.855 -1.203 RESID 61 (A): H 8.345 8.345 7.964 0.381 RESID 62 (S): N 113.232 113.232 118.985 -5.753 RESID 62 (S): HA 4.454 4.454 4.430 0.024 RESID 62 (S): C 174.747 174.747 174.075 0.672 RESID 62 (S): CA 58.197 58.197 59.034 -0.837 RESID 62 (S): CB 63.906 63.906 61.748 2.158 RESID 62 (S): H 8.011 8.011 8.617 -0.606 RESID 63 (A): N 125.573 125.573 128.856 -3.283 RESID 63 (A): HA 4.183 4.183 4.566 -0.383 RESID 63 (A): C 178.091 178.091 176.027 2.064 RESID 63 (A): CA 53.006 53.006 52.576 0.430 RESID 63 (A): CB 18.756 18.756 20.436 -1.680 RESID 63 (A): H 8.323 8.323 8.134 0.189 RESID 64 (T): N 111.006 111.006 114.792 -3.786 RESID 64 (T): HA 4.495 4.495 4.731 -0.236 RESID 64 (T): C 175.346 175.346 173.314 2.032 RESID 64 (T): CA 61.903 61.903 60.767 1.136 RESID 64 (T): CB 69.903 69.903 71.130 -1.228 RESID 64 (T): H 8.071 8.071 8.045 0.026 RESID 65 (S): N 118.037 118.037 118.185 -0.148 RESID 65 (S): HA 4.524 4.524 4.495 0.029 RESID 65 (S): C 175.131 175.131 175.717 -0.586 RESID 65 (S): CA 59.795 59.795 59.898 -0.103 RESID 65 (S): CB 63.833 63.833 63.529 0.304 RESID 65 (S): H 8.328 8.328 8.749 -0.421 RESID 66 (E): N 121.505 121.505 120.417 1.088 RESID 66 (E): HA 4.314 4.314 4.162 0.152 RESID 66 (E): C 176.394 176.394 176.010 0.384 RESID 66 (E): CA 56.995 56.995 58.596 -1.601 RESID 66 (E): CB 30.310 30.310 29.964 0.346 RESID 66 (E): H 8.368 8.368 8.441 -0.073 RESID 67 (E): N 119.409 119.409 113.312 6.097 RESID 67 (E): HA 4.291 4.291 4.655 -0.364 RESID 67 (E): C 175.079 175.079 174.920 0.159 RESID 67 (E): CA 56.480 56.480 54.939 1.541 RESID 67 (E): CB 29.931 29.931 30.146 -0.215 RESID 67 (E): H 8.074 8.074 8.015 0.059 RESID 68 (C): N 126.937 126.937 123.871 3.066 RESID 68 (C): HA 4.288 4.288 4.682 -0.394 RESID 68 (C): C 174.423 174.423 174.417 0.006 RESID 68 (C): CA 59.809 59.809 60.267 -0.458 RESID 68 (C): CB 28.670 28.670 28.047 0.623 RESID 68 (C): H 8.340 8.340 8.548 -0.208 RESID 69 (T): N 116.442 116.442 109.627 6.815 RESID 69 (T): HA 4.891 4.891 4.717 0.174 RESID 69 (T): C 175.561 175.561 172.575 2.986 RESID 69 (T): CA 60.817 60.817 61.975 -1.158 RESID 69 (T): CB 71.654 71.654 71.101 0.553 RESID 69 (T): H 7.497 7.497 7.609 -0.112 RESID 70 (V): N 123.637 123.637 123.611 0.026 RESID 70 (V): HA 4.335 4.335 4.911 -0.576 RESID 70 (V): C 174.368 174.368 172.882 1.486 RESID 70 (V): CA 62.942 62.942 60.277 2.665 RESID 70 (V): CB 33.897 33.897 36.082 -2.185 RESID 70 (V): H 8.862 8.862 8.499 0.363 RESID 71 (A): N 128.540 128.540 128.286 0.254 RESID 71 (A): HA 5.286 5.286 5.383 -0.097 RESID 71 (A): C 174.520 174.520 175.642 -1.122 RESID 71 (A): CA 50.772 50.772 50.618 0.153 RESID 71 (A): CB 23.975 23.975 22.960 1.014 RESID 71 (A): H 9.247 9.247 9.097 0.150 RESID 72 (W): N 120.167 120.167 122.544 -2.377 RESID 72 (W): HA 5.420 5.420 5.321 0.099 RESID 72 (W): C 177.182 177.182 176.759 0.423 RESID 72 (W): CA 56.763 56.763 55.223 1.540 RESID 72 (W): CB 32.630 32.630 32.013 0.617 RESID 72 (W): H 9.065 9.065 9.211 -0.146 RESID 73 (G): N 110.755 110.755 108.240 2.515 RESID 73 (G): C 177.914 177.914 174.731 3.183 RESID 73 (G): CA 44.167 44.167 43.351 0.816 RESID 73 (G): H 9.128 9.128 9.520 -0.392 RESID 74 (V): N 122.747 122.747 124.183 -1.436 RESID 74 (V): HA 3.836 3.836 4.029 -0.193 RESID 74 (V): C 176.014 176.014 176.867 -0.853 RESID 74 (V): CA 64.993 64.993 64.907 0.086 RESID 74 (V): CB 31.720 31.720 31.752 -0.032 RESID 74 (V): H 8.299 8.299 7.884 0.415 RESID 75 (C): N 116.720 116.720 113.840 2.880 RESID 75 (C): HA 4.295 4.295 4.374 -0.079 RESID 75 (C): C 174.359 174.359 174.827 -0.468 RESID 75 (C): CA 58.217 58.217 57.609 0.608 RESID 75 (C): CB 29.701 29.701 25.389 4.312 RESID 75 (C): H 7.567 7.567 7.891 -0.324 RESID 76 (N): N 114.522 114.522 118.669 -4.147 RESID 76 (N): HA 4.434 4.434 4.310 0.124 RESID 76 (N): C 173.726 173.726 173.395 0.331 RESID 76 (N): CA 55.652 55.652 53.868 1.784 RESID 76 (N): CB 36.948 36.948 36.820 0.128 RESID 76 (N): H 8.060 8.060 7.919 0.141 RESID 77 (H): N 117.754 117.754 116.657 1.097 RESID 77 (H): HA 4.717 4.717 4.801 -0.084 RESID 77 (H): C 172.650 172.650 173.017 -0.367 RESID 77 (H): CA 57.826 57.826 54.619 3.207 RESID 77 (H): CB 32.889 32.889 34.786 -1.897 RESID 77 (H): H 7.797 7.797 7.674 0.123 RESID 78 (A): N 122.889 122.889 122.803 0.086 RESID 78 (A): HA 4.949 4.949 5.506 -0.557 RESID 78 (A): C 174.873 174.873 175.018 -0.145 RESID 78 (A): CA 49.529 49.529 51.537 -2.008 RESID 78 (A): CB 20.077 20.077 21.751 -1.674 RESID 78 (A): H 7.811 7.811 8.378 -0.567 RESID 79 (F): N 113.618 113.618 120.446 -6.828 RESID 79 (F): HA 4.699 4.699 4.757 -0.058 RESID 79 (F): C 176.138 176.138 174.733 1.405 RESID 79 (F): CA 55.349 55.349 56.843 -1.494 RESID 79 (F): CB 45.586 45.586 43.367 2.219 RESID 79 (F): H 8.377 8.377 9.050 -0.673 RESID 80 (H): N 118.823 118.823 120.301 -1.478 RESID 80 (H): HA 4.829 4.829 5.064 -0.235 RESID 80 (H): C 177.268 177.268 176.703 0.565 RESID 80 (H): CA 60.949 60.949 55.753 5.196 RESID 80 (H): CB 29.735 29.735 31.093 -1.358 RESID 80 (H): H 8.429 8.429 8.390 0.039 RESID 81 (F): N 129.040 129.040 126.012 3.028 RESID 81 (F): HA 4.339 4.339 4.275 0.064 RESID 81 (F): C 178.911 178.911 176.725 2.186 RESID 81 (F): CA 61.838 61.838 62.362 -0.524 RESID 81 (F): CB 39.056 39.056 39.386 -0.330 RESID 81 (F): H 9.881 9.881 9.293 0.588 RESID 82 (H): N 120.611 120.611 119.385 1.226 RESID 82 (H): HA 4.286 4.286 4.030 0.256 RESID 82 (H): C 177.694 177.694 177.170 0.524 RESID 82 (H): CA 58.904 58.904 59.685 -0.781 RESID 82 (H): CB 32.833 32.833 30.013 2.820 RESID 82 (H): H 10.457 10.457 7.960 2.497 RESID 83 (C): N 117.628 117.628 117.134 0.494 RESID 83 (C): HA 4.154 4.154 3.950 0.204 RESID 83 (C): C 177.768 177.768 176.754 1.014 RESID 83 (C): CA 62.968 62.968 63.175 -0.207 RESID 83 (C): CB 28.904 28.904 25.938 2.966 RESID 83 (C): H 6.933 6.933 8.432 -1.499 RESID 84 (I): N 119.139 119.139 120.444 -1.305 RESID 84 (I): HA 3.842 3.842 3.360 0.482 RESID 84 (I): C 175.705 175.705 177.043 -1.338 RESID 84 (I): CA 59.877 59.877 63.561 -3.684 RESID 84 (I): CB 38.077 38.077 37.614 0.463 RESID 84 (I): H 8.290 8.290 8.729 -0.439 RESID 85 (S): N 118.224 118.224 116.444 1.780 RESID 85 (S): HA 3.995 3.995 4.015 -0.020 RESID 85 (S): C 176.097 176.097 176.645 -0.548 RESID 85 (S): CA 62.841 62.841 62.257 0.584 RESID 85 (S): CB 62.009 62.009 62.461 -0.452 RESID 85 (S): H 8.157 8.157 8.085 0.072 RESID 86 (R): N 120.496 120.496 121.254 -0.758 RESID 86 (R): HA 4.024 4.024 4.039 -0.015 RESID 86 (R): C 179.382 179.382 178.290 1.092 RESID 86 (R): CA 59.865 59.865 58.382 1.483 RESID 86 (R): CB 29.860 29.860 29.633 0.227 RESID 86 (R): H 7.174 7.174 7.685 -0.511 RESID 87 (W): N 123.951 123.951 122.167 1.784 RESID 87 (W): HA 4.159 4.159 4.225 -0.066 RESID 87 (W): C 177.572 177.572 178.356 -0.784 RESID 87 (W): CA 60.924 60.924 60.226 0.698 RESID 87 (W): CB 29.246 29.246 29.143 0.103 RESID 87 (W): H 7.981 7.981 8.326 -0.345 RESID 88 (L): N 116.707 116.707 117.569 -0.862 RESID 88 (L): HA 4.763 4.763 4.247 0.516 RESID 88 (L): C 178.008 178.008 178.595 -0.587 RESID 88 (L): CA 55.728 55.728 56.649 -0.921 RESID 88 (L): CB 42.196 42.196 41.586 0.610 RESID 88 (L): H 8.246 8.246 8.203 0.043 RESID 89 (K): N 117.240 117.240 116.988 0.252 RESID 89 (K): HA 4.081 4.081 4.069 0.012 RESID 89 (K): C 178.385 178.385 177.906 0.479 RESID 89 (K): CA 58.911 58.911 58.478 0.433 RESID 89 (K): CB 32.304 32.304 32.181 0.123 RESID 89 (K): H 7.309 7.309 7.766 -0.457 RESID 90 (T): N 106.446 106.446 108.104 -1.658 RESID 90 (T): HA 4.383 4.383 4.194 0.189 RESID 90 (T): C 173.919 173.919 174.718 -0.799 RESID 90 (T): CA 62.069 62.069 62.419 -0.349 RESID 90 (T): CB 70.133 70.133 70.325 -0.191 RESID 90 (T): H 7.452 7.452 7.538 -0.086 RESID 91 (R): N 121.616 121.616 120.610 1.006 RESID 91 (R): HA 4.405 4.405 4.388 0.017 RESID 91 (R): C 174.754 174.754 174.810 -0.056 RESID 91 (R): CA 54.833 54.833 54.389 0.444 RESID 91 (R): CB 33.885 33.885 32.473 1.412 RESID 91 (R): H 7.426 7.426 7.638 -0.212 RESID 92 (Q): N 118.161 118.161 120.181 -2.020 RESID 92 (Q): HA 4.708 4.708 4.428 0.280 RESID 92 (Q): C 176.437 176.437 174.724 1.713 RESID 92 (Q): CA 55.783 55.783 56.724 -0.941 RESID 92 (Q): CB 28.958 28.958 29.480 -0.522 RESID 92 (Q): H 8.526 8.526 8.645 -0.119 RESID 93 (V): N 109.557 109.557 112.130 -2.573 RESID 93 (V): HA 5.065 5.065 5.177 -0.112 RESID 93 (V): C 174.806 174.806 175.372 -0.566 RESID 93 (V): CA 58.348 58.348 59.102 -0.754 RESID 93 (V): CB 35.308 35.308 34.992 0.316 RESID 93 (V): H 7.083 7.083 7.160 -0.077 RESID 94 (C): N 123.889 123.889 122.753 1.136 RESID 94 (C): HA 4.504 4.504 4.531 -0.027 RESID 94 (C): CA 56.860 56.860 60.414 -3.554 RESID 94 (C): CB 30.765 30.765 26.447 4.318 RESID 94 (C): H 9.020 9.020 9.375 -0.355 RESID 95 (P): HA 4.080 4.080 4.016 0.064 RESID 95 (P): C 177.037 177.037 177.554 -0.517 RESID 95 (P): CA 63.998 63.998 64.758 -0.760 RESID 95 (P): CB 31.662 31.662 30.317 1.345 RESID 96 (L): N 118.497 118.497 117.770 0.727 RESID 96 (L): HA 4.316 4.316 4.329 -0.013 RESID 96 (L): C 177.797 177.797 178.178 -0.381 RESID 96 (L): CA 55.812 55.812 57.395 -1.583 RESID 96 (L): CB 43.074 43.074 41.703 1.371 RESID 96 (L): H 8.798 8.798 7.624 1.174 RESID 97 (D): N 114.958 114.958 115.209 -0.251 RESID 97 (D): HA 4.952 4.952 4.831 0.121 RESID 97 (D): C 175.946 175.946 176.262 -0.316 RESID 97 (D): CA 54.712 54.712 53.866 0.846 RESID 97 (D): CB 43.183 43.183 42.716 0.467 RESID 97 (D): H 7.396 7.396 8.021 -0.625 RESID 98 (N): N 115.407 115.407 116.265 -0.858 RESID 98 (N): HA 4.424 4.424 4.467 -0.043 RESID 98 (N): C 173.934 173.934 174.147 -0.213 RESID 98 (N): CA 55.302 55.302 54.075 1.227 RESID 98 (N): CB 38.996 38.996 37.508 1.488 RESID 98 (N): H 8.332 8.332 8.447 -0.115 RESID 99 (R): N 119.005 119.005 119.597 -0.592 RESID 99 (R): HA 4.472 4.472 4.563 -0.091 RESID 99 (R): C 176.631 176.631 174.692 1.939 RESID 99 (R): CA 55.821 55.821 54.517 1.304 RESID 99 (R): CB 30.970 30.970 32.147 -1.177 RESID 99 (R): H 8.825 8.825 8.066 0.759 RESID 100 (E): N 122.676 122.676 125.267 -2.591 RESID 100 (E): HA 4.150 4.150 4.380 -0.230 RESID 100 (E): C 176.647 176.647 175.430 1.217 RESID 100 (E): CA 58.348 58.348 56.698 1.650 RESID 100 (E): CB 29.734 29.734 30.689 -0.955 RESID 100 (E): H 8.869 8.869 8.729 0.140 RESID 101 (W): N 126.288 126.288 130.264 -3.976 RESID 101 (W): HA 4.603 4.603 4.603 -0.000 RESID 101 (W): C 175.786 175.786 175.650 0.136 RESID 101 (W): CA 57.935 57.935 57.450 0.485 RESID 101 (W): CB 29.758 29.758 29.915 -0.157 RESID 101 (W): H 8.437 8.437 8.292 0.145 RESID 102 (E): N 127.912 127.912 125.586 2.326 RESID 102 (E): HA 4.272 4.272 4.272 -0.000 RESID 102 (E): C 174.791 174.791 174.249 0.542 RESID 102 (E): CA 54.724 54.724 54.094 0.630 RESID 102 (E): CB 33.255 33.255 34.066 -0.811 RESID 102 (E): H 7.319 7.319 7.659 -0.340 RESID 103 (F): N 122.445 122.445 122.358 0.087 RESID 103 (F): HA 4.368 4.368 4.808 -0.440 RESID 103 (F): C 176.419 176.419 175.764 0.655 RESID 103 (F): CA 60.070 60.070 58.883 1.187 RESID 103 (F): CB 39.874 39.874 39.149 0.725 RESID 103 (F): H 8.827 8.827 9.138 -0.311 RESID 104 (Q): N 122.896 122.896 126.358 -3.462 RESID 104 (Q): HA 4.286 4.286 4.424 -0.138 RESID 104 (Q): C 175.487 175.487 175.515 -0.028 RESID 104 (Q): CA 56.270 56.270 57.136 -0.866 RESID 104 (Q): CB 30.546 30.546 30.469 0.077 RESID 104 (Q): H 9.119 9.119 9.010 0.109 RESID 105 (K): N 121.917 121.917 115.464 6.453 RESID 105 (K): HA 4.436 4.436 4.664 -0.228 RESID 105 (K): C 175.219 175.219 174.376 0.843 RESID 105 (K): CA 56.282 56.282 55.152 1.130 RESID 105 (K): CB 33.804 33.804 36.742 -2.938 RESID 105 (K): H 8.308 8.308 7.860 0.448 RESID 106 (Y): N 121.451 121.451 117.815 3.636 RESID 106 (Y): HA 4.814 4.814 5.729 -0.915 RESID 106 (Y): C 176.017 176.017 174.568 1.449 RESID 106 (Y): CA 57.828 57.828 55.558 2.270 RESID 106 (Y): CB 39.606 39.606 41.615 -2.009 RESID 106 (Y): H 8.431 8.431 8.083 0.348 RESID 107 (G): N 110.965 110.965 107.829 3.136 RESID 107 (G): C 172.723 172.723 172.219 0.504 RESID 107 (G): CA 45.282 45.282 44.882 0.400 RESID 107 (G): H 8.395 8.395 8.690 -0.295 N HA C CA CB H RESID 36 (D): 0.925 -0.198 -1.033 1.985 -2.614 -0.392 RESID 37 (I): 2.793 -0.162 0.776 0.485 1.175 -0.282 RESID 38 (V): 3.435 0.241 -0.903 -0.720 0.549 0.582 RESID 39 (V): -2.154 0.301 -0.906 -0.969 0.727 -0.289 RESID 40 (D): 5.352 -0.050 -0.692 -0.554 0.503 -0.166 RESID 41 (N): -0.330 -0.136 1.170 0.268 -1.700 0.616 RESID 42 (C): 1.165 -0.167 1.199 -0.503 4.271 -0.261 RESID 43 (A): 1.037 -0.102 -0.478 -0.861 0.848 0.631 RESID 44 (I): -0.091 0.274 -0.623 0.092 1.156 0.138 RESID 45 (C): 4.101 0.326 0.418 1.896 4.264 -0.046 RESID 46 (R): -4.248 -0.090 1.293 2.588 -0.884 0.394 RESID 47 (N): 4.941 0.086 1.506 -2.923 -2.399 1.036 RESID 48 (H): 1.721 0.194 2.419 0.869 0.002 0.554 RESID 49 (I): 2.616 -0.503 ----- -0.615 0.087 0.013 RESID 50 (M): ----- -0.000 2.691 -2.142 1.302 ----- RESID 51 (D): 1.961 -0.481 1.662 -2.350 -1.601 -0.326 RESID 52 (L): -2.009 0.110 0.725 -0.280 0.722 -0.152 RESID 53 (C): 1.507 -0.688 -1.489 -0.589 3.377 -0.156 RESID 54 (I): -3.334 0.152 -0.855 -1.682 1.296 -2.197 RESID 55 (E): 4.342 -0.124 0.593 1.241 1.537 -0.821 RESID 56 (C): 6.407 -0.202 1.177 2.043 3.426 0.410 RESID 57 (Q): -3.189 -0.130 -0.001 0.287 1.247 -0.075 RESID 58 (A): -2.225 0.149 -1.385 -0.242 -0.086 -0.530 RESID 59 (N): 1.317 0.253 -0.176 -1.525 -0.129 -0.688 RESID 60 (Q): 2.311 0.192 2.041 1.168 1.752 0.099 RESID 61 (A): -5.074 -0.032 0.369 1.203 -1.203 0.381 RESID 62 (S): -5.753 0.024 0.672 -0.837 2.158 -0.606 RESID 63 (A): -3.283 -0.383 2.064 0.430 -1.680 0.189 RESID 64 (T): -3.786 -0.236 2.032 1.136 -1.228 0.026 RESID 65 (S): -0.148 0.029 -0.586 -0.103 0.304 -0.421 RESID 66 (E): 1.088 0.152 0.384 -1.601 0.346 -0.073 RESID 67 (E): 6.097 -0.364 0.159 1.541 -0.215 0.059 RESID 68 (C): 3.066 -0.394 0.006 -0.458 0.623 -0.208 RESID 69 (T): 6.815 0.174 2.986 -1.158 0.553 -0.112 RESID 70 (V): 0.026 -0.576 1.486 2.665 -2.185 0.363 RESID 71 (A): 0.254 -0.097 -1.122 0.153 1.014 0.150 RESID 72 (W): -2.377 0.099 0.423 1.540 0.617 -0.146 RESID 73 (G): 2.515 ----- 3.183 0.816 ----- -0.392 RESID 74 (V): -1.436 -0.193 -0.853 0.086 -0.032 0.415 RESID 75 (C): 2.880 -0.079 -0.468 0.608 4.312 -0.324 RESID 76 (N): -4.147 0.124 0.331 1.784 0.128 0.141 RESID 77 (H): 1.097 -0.084 -0.367 3.207 -1.897 0.123 RESID 78 (A): 0.086 -0.557 -0.145 -2.008 -1.674 -0.567 RESID 79 (F): -6.828 -0.058 1.405 -1.494 2.219 -0.673 RESID 80 (H): -1.478 -0.235 0.565 5.196 -1.358 0.039 RESID 81 (F): 3.028 0.064 2.186 -0.524 -0.330 0.588 RESID 82 (H): 1.226 0.256 0.524 -0.781 2.820 2.497 RESID 83 (C): 0.494 0.204 1.014 -0.207 2.966 -1.499 RESID 84 (I): -1.305 0.482 -1.338 -3.684 0.463 -0.439 RESID 85 (S): 1.780 -0.020 -0.548 0.584 -0.452 0.072 RESID 86 (R): -0.758 -0.015 1.092 1.483 0.227 -0.511 RESID 87 (W): 1.784 -0.066 -0.784 0.698 0.103 -0.345 RESID 88 (L): -0.862 0.516 -0.587 -0.921 0.610 0.043 RESID 89 (K): 0.252 0.012 0.479 0.433 0.123 -0.457 RESID 90 (T): -1.658 0.189 -0.799 -0.349 -0.191 -0.086 RESID 91 (R): 1.006 0.017 -0.056 0.444 1.412 -0.212 RESID 92 (Q): -2.020 0.280 1.713 -0.941 -0.522 -0.119 RESID 93 (V): -2.573 -0.112 -0.566 -0.754 0.316 -0.077 RESID 94 (C): 1.136 -0.027 ----- -3.554 4.318 -0.355 RESID 95 (P): ----- 0.064 -0.517 -0.760 1.345 ----- RESID 96 (L): 0.727 -0.013 -0.381 -1.583 1.371 1.174 RESID 97 (D): -0.251 0.121 -0.316 0.846 0.467 -0.625 RESID 98 (N): -0.858 -0.043 -0.213 1.227 1.488 -0.115 RESID 99 (R): -0.592 -0.091 1.939 1.304 -1.177 0.759 RESID 100 (E): -2.591 -0.230 1.217 1.650 -0.955 0.140 RESID 101 (W): -3.976 -0.000 0.136 0.485 -0.157 0.145 RESID 102 (E): 2.326 -0.000 0.542 0.630 -0.811 -0.340 RESID 103 (F): 0.087 -0.440 0.655 1.187 0.725 -0.311 RESID 104 (Q): -3.462 -0.138 -0.028 -0.866 0.077 0.109 RESID 105 (K): 6.453 -0.228 0.843 1.130 -2.938 0.448 RESID 106 (Y): 3.636 -0.915 1.449 2.270 -2.009 0.348 RESID 107 (G): 3.136 ----- 0.504 0.400 ----- -0.295 DATA CS_STAT_INFO N RMS: 3.030 ppm Count: 71 Average Difference: -0.289 +/- 3.038 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 75 Average Difference: 0.063 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.181 ppm Count: 71 Average Difference: -0.433 +/- 1.107 ppm DATA CS_STAT_INFO CA RMS: 1.545 ppm Count: 73 Average Difference: -0.161 +/- 1.547 ppm DATA CS_STAT_INFO CB RMS: 1.699 ppm Count: 71 Average Difference: -0.395 +/- 1.664 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 71 Average Difference: 0.034 +/- 0.597 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 35 (W): N 118.681 118.681 120.996 -2.315 RESID 35 (W): HA 4.643 4.643 4.459 0.184 RESID 35 (W): C 175.833 175.833 176.276 -0.443 RESID 35 (W): CA 56.900 56.900 58.503 -1.603 RESID 35 (W): CB 29.375 29.375 29.887 -0.511 RESID 35 (W): H 7.831 7.831 8.474 -0.643 RESID 36 (D): N 121.178 121.178 115.156 6.022 RESID 36 (D): HA 4.574 4.574 4.807 -0.233 RESID 36 (D): C 175.821 175.821 174.693 1.128 RESID 36 (D): CA 54.622 54.622 53.048 1.574 RESID 36 (D): CB 41.150 41.150 42.744 -1.594 RESID 36 (D): H 8.111 8.111 7.879 0.232 RESID 37 (I): N 120.177 120.177 122.557 -2.380 RESID 37 (I): HA 4.156 4.156 4.095 0.061 RESID 37 (I): C 175.817 175.817 175.273 0.544 RESID 37 (I): CA 61.638 61.638 61.646 -0.008 RESID 37 (I): CB 39.034 39.034 35.674 3.360 RESID 37 (I): H 7.820 7.820 8.334 -0.514 RESID 38 (V): N 124.844 124.844 128.604 -3.760 RESID 38 (V): HA 4.160 4.160 4.336 -0.176 RESID 38 (V): C 176.102 176.102 176.173 -0.071 RESID 38 (V): CA 62.055 62.055 61.208 0.847 RESID 38 (V): CB 32.764 32.764 34.781 -2.017 RESID 38 (V): H 8.203 8.203 7.942 0.261 RESID 39 (V): N 123.813 123.813 121.580 2.233 RESID 39 (V): HA 4.138 4.138 4.165 -0.027 RESID 39 (V): C 174.919 174.919 175.399 -0.480 RESID 39 (V): CA 62.605 62.605 61.599 1.006 RESID 39 (V): CB 32.825 32.825 32.501 0.324 RESID 39 (V): H 8.163 8.163 8.432 -0.269 RESID 40 (D): N 122.074 122.074 119.416 2.658 RESID 40 (D): HA 4.468 4.468 4.639 -0.171 RESID 40 (D): C 174.408 174.408 175.176 -0.768 RESID 40 (D): CA 54.389 54.389 55.507 -1.118 RESID 40 (D): CB 41.155 41.155 40.782 0.373 RESID 40 (D): H 8.154 8.154 8.265 -0.111 RESID 41 (N): N 115.983 115.983 116.742 -0.759 RESID 41 (N): HA 4.762 4.762 4.915 -0.153 RESID 41 (N): C 174.643 174.643 173.766 0.877 RESID 41 (N): CA 52.326 52.326 52.101 0.225 RESID 41 (N): CB 40.384 40.384 41.599 -1.215 RESID 41 (N): H 7.901 7.901 7.376 0.525 RESID 42 (C): N 123.612 123.612 122.651 0.961 RESID 42 (C): HA 4.286 4.286 4.517 -0.231 RESID 42 (C): C 176.756 176.756 175.091 1.665 RESID 42 (C): CA 58.800 58.800 58.755 0.045 RESID 42 (C): CB 30.773 30.773 27.410 3.363 RESID 42 (C): H 8.503 8.503 8.597 -0.094 RESID 43 (A): N 132.181 132.181 131.537 0.644 RESID 43 (A): HA 4.165 4.165 4.289 -0.124 RESID 43 (A): C 177.706 177.706 178.374 -0.668 RESID 43 (A): CA 53.643 53.643 53.776 -0.133 RESID 43 (A): CB 19.411 19.411 18.741 0.670 RESID 43 (A): H 9.493 9.493 9.091 0.402 RESID 44 (I): N 116.079 116.079 117.669 -1.590 RESID 44 (I): HA 3.796 3.796 3.591 0.205 RESID 44 (I): C 176.208 176.208 177.188 -0.980 RESID 44 (I): CA 64.532 64.532 64.626 -0.094 RESID 44 (I): CB 39.092 39.092 37.881 1.211 RESID 44 (I): H 7.956 7.956 7.711 0.245 RESID 45 (C): N 116.456 116.456 114.338 2.118 RESID 45 (C): HA 5.024 5.024 4.521 0.502 RESID 45 (C): C 175.747 175.747 174.898 0.849 RESID 45 (C): CA 59.181 59.181 57.980 1.200 RESID 45 (C): CB 32.878 32.878 28.669 4.209 RESID 45 (C): H 7.818 7.818 7.633 0.185 RESID 46 (R): N 117.125 117.125 120.968 -3.843 RESID 46 (R): HA 4.005 4.005 4.354 -0.349 RESID 46 (R): C 175.539 175.539 174.499 1.040 RESID 46 (R): CA 59.784 59.784 56.525 3.259 RESID 46 (R): CB 26.594 26.594 27.939 -1.345 RESID 46 (R): H 8.511 8.511 8.033 0.478 RESID 47 (N): N 121.377 121.377 115.681 5.696 RESID 47 (N): HA 5.012 5.012 4.950 0.062 RESID 47 (N): C 175.537 175.537 173.743 1.794 RESID 47 (N): CA 49.022 49.022 51.224 -2.202 RESID 47 (N): CB 39.015 39.015 41.207 -2.192 RESID 47 (N): H 8.720 8.720 7.674 1.046 RESID 48 (H): N 122.235 122.235 118.164 4.071 RESID 48 (H): HA 4.499 4.499 4.626 -0.127 RESID 48 (H): C 177.722 177.722 176.201 1.521 RESID 48 (H): CA 58.872 58.872 57.581 1.290 RESID 48 (H): CB 30.720 30.720 31.324 -0.604 RESID 48 (H): H 9.226 9.226 8.568 0.658 RESID 49 (I): N 126.643 126.643 122.300 4.343 RESID 49 (I): HA 3.400 3.400 3.619 -0.219 RESID 49 (I): CA 61.488 61.488 62.913 -1.425 RESID 49 (I): CB 38.971 38.971 38.689 0.282 RESID 49 (I): H 7.991 7.991 7.633 0.358 RESID 50 (M): HA 4.268 4.268 4.636 -0.368 RESID 50 (M): C 177.236 177.236 174.283 2.953 RESID 50 (M): CA 54.795 54.795 54.750 0.045 RESID 50 (M): CB 31.357 31.357 32.783 -1.426 RESID 51 (D): N 121.143 121.143 124.133 -2.990 RESID 51 (D): HA 5.013 5.013 5.197 -0.183 RESID 51 (D): C 176.770 176.770 174.630 2.140 RESID 51 (D): CA 50.103 50.103 52.864 -2.761 RESID 51 (D): CB 43.285 43.285 43.543 -0.258 RESID 51 (D): H 7.854 7.854 8.234 -0.380 RESID 52 (L): N 119.501 119.501 120.353 -0.852 RESID 52 (L): HA 4.346 4.346 4.266 0.081 RESID 52 (L): C 177.049 177.049 176.168 0.881 RESID 52 (L): CA 55.431 55.431 55.512 -0.081 RESID 52 (L): CB 43.355 43.355 43.166 0.189 RESID 52 (L): H 8.484 8.484 8.544 -0.060 RESID 53 (C): N 120.790 120.790 116.492 4.298 RESID 53 (C): HA 3.846 3.846 4.638 -0.792 RESID 53 (C): C 175.247 175.247 176.544 -1.297 RESID 53 (C): CA 57.831 57.831 57.477 0.354 RESID 53 (C): CB 31.644 31.644 29.318 2.326 RESID 53 (C): H 8.151 8.151 8.213 -0.062 RESID 54 (I): N 116.790 116.790 120.444 -3.654 RESID 54 (I): HA 3.935 3.935 3.674 0.261 RESID 54 (I): C 176.615 176.615 177.983 -1.368 RESID 54 (I): CA 63.906 63.906 65.140 -1.234 RESID 54 (I): CB 39.034 39.034 36.974 2.060 RESID 54 (I): H 6.626 6.626 8.810 -2.184 RESID 55 (E): N 123.451 123.451 119.559 3.892 RESID 55 (E): HA 4.154 4.154 4.201 -0.047 RESID 55 (E): C 179.075 179.075 178.899 0.176 RESID 55 (E): CA 59.781 59.781 58.913 0.868 RESID 55 (E): CB 30.464 30.464 28.951 1.512 RESID 55 (E): H 7.642 7.642 8.681 -1.039 RESID 56 (C): N 124.445 124.445 117.652 6.793 RESID 56 (C): HA 3.988 3.988 4.211 -0.223 RESID 56 (C): C 178.290 178.290 177.277 1.013 RESID 56 (C): CA 64.978 64.978 62.618 2.360 RESID 56 (C): CB 29.652 29.652 26.323 3.329 RESID 56 (C): H 8.676 8.676 8.184 0.492 RESID 57 (Q): N 117.736 117.736 120.522 -2.786 RESID 57 (Q): HA 3.892 3.892 3.989 -0.097 RESID 57 (Q): C 177.428 177.428 177.478 -0.050 RESID 57 (Q): CA 58.872 58.872 58.646 0.226 RESID 57 (Q): CB 28.828 28.828 27.936 0.892 RESID 57 (Q): H 8.419 8.419 8.327 0.092 RESID 58 (A): N 119.578 119.578 122.577 -2.999 RESID 58 (A): HA 4.277 4.277 4.136 0.141 RESID 58 (A): C 178.087 178.087 179.203 -1.116 RESID 58 (A): CA 53.522 53.522 53.509 0.013 RESID 58 (A): CB 19.017 19.017 18.885 0.132 RESID 58 (A): H 7.335 7.335 7.652 -0.317 RESID 59 (N): N 116.209 116.209 115.956 0.253 RESID 59 (N): HA 4.818 4.818 4.509 0.309 RESID 59 (N): C 175.372 175.372 175.878 -0.506 RESID 59 (N): CA 52.658 52.658 54.739 -2.081 RESID 59 (N): CB 39.109 39.109 39.163 -0.055 RESID 59 (N): H 7.617 7.617 8.227 -0.610 RESID 60 (Q): N 120.078 120.078 116.837 3.241 RESID 60 (Q): HA 4.212 4.212 3.875 0.337 RESID 60 (Q): C 176.218 176.218 174.337 1.881 RESID 60 (Q): CA 57.310 57.310 56.367 0.943 RESID 60 (Q): CB 28.650 28.650 26.184 2.466 RESID 60 (Q): H 8.116 8.116 8.118 -0.002 RESID 61 (A): N 122.298 122.298 122.815 -0.517 RESID 61 (A): HA 4.318 4.318 4.262 0.056 RESID 61 (A): C 177.964 177.964 177.741 0.223 RESID 61 (A): CA 53.440 53.440 51.133 2.307 RESID 61 (A): CB 18.652 18.652 19.765 -1.113 RESID 61 (A): H 8.345 8.345 8.127 0.218 RESID 62 (S): N 113.232 113.232 116.334 -3.102 RESID 62 (S): HA 4.454 4.454 4.378 0.076 RESID 62 (S): C 174.747 174.747 173.052 1.695 RESID 62 (S): CA 58.197 58.197 59.173 -0.976 RESID 62 (S): CB 63.906 63.906 61.408 2.498 RESID 62 (S): H 8.011 8.011 7.967 0.044 RESID 63 (A): N 125.573 125.573 125.313 0.260 RESID 63 (A): HA 4.183 4.183 4.591 -0.408 RESID 63 (A): C 178.091 178.091 175.883 2.208 RESID 63 (A): CA 53.006 53.006 51.458 1.548 RESID 63 (A): CB 18.756 18.756 21.862 -3.106 RESID 63 (A): H 8.323 8.323 7.867 0.456 RESID 64 (T): N 111.006 111.006 116.496 -5.490 RESID 64 (T): HA 4.495 4.495 4.359 0.136 RESID 64 (T): C 175.346 175.346 175.463 -0.117 RESID 64 (T): CA 61.903 61.903 62.691 -0.788 RESID 64 (T): CB 69.903 69.903 69.123 0.780 RESID 64 (T): H 8.071 8.071 8.634 -0.563 RESID 65 (S): N 118.037 118.037 121.400 -3.363 RESID 65 (S): HA 4.524 4.524 4.342 0.182 RESID 65 (S): C 175.131 175.131 176.008 -0.877 RESID 65 (S): CA 59.795 59.795 60.686 -0.891 RESID 65 (S): CB 63.833 63.833 63.392 0.441 RESID 65 (S): H 8.328 8.328 8.694 -0.366 RESID 66 (E): N 121.505 121.505 120.324 1.181 RESID 66 (E): HA 4.314 4.314 4.158 0.156 RESID 66 (E): C 176.394 176.394 176.068 0.326 RESID 66 (E): CA 56.995 56.995 58.624 -1.629 RESID 66 (E): CB 30.310 30.310 30.027 0.283 RESID 66 (E): H 8.368 8.368 8.476 -0.108 RESID 67 (E): N 119.409 119.409 113.761 5.648 RESID 67 (E): HA 4.291 4.291 4.576 -0.285 RESID 67 (E): C 175.079 175.079 175.145 -0.066 RESID 67 (E): CA 56.480 56.480 54.534 1.946 RESID 67 (E): CB 29.931 29.931 29.530 0.401 RESID 67 (E): H 8.074 8.074 7.959 0.115 RESID 68 (C): N 126.937 126.937 123.972 2.965 RESID 68 (C): HA 4.288 4.288 4.608 -0.320 RESID 68 (C): C 174.423 174.423 174.399 0.024 RESID 68 (C): CA 59.809 59.809 60.486 -0.677 RESID 68 (C): CB 28.670 28.670 28.342 0.328 RESID 68 (C): H 8.340 8.340 8.287 0.053 RESID 69 (T): N 116.442 116.442 110.780 5.662 RESID 69 (T): HA 4.891 4.891 4.582 0.309 RESID 69 (T): C 175.561 175.561 172.535 3.026 RESID 69 (T): CA 60.817 60.817 61.460 -0.643 RESID 69 (T): CB 71.654 71.654 71.075 0.579 RESID 69 (T): H 7.497 7.497 7.912 -0.415 RESID 70 (V): N 123.637 123.637 124.251 -0.614 RESID 70 (V): HA 4.335 4.335 4.656 -0.321 RESID 70 (V): C 174.368 174.368 173.026 1.342 RESID 70 (V): CA 62.942 62.942 60.500 2.442 RESID 70 (V): CB 33.897 33.897 36.044 -2.147 RESID 70 (V): H 8.862 8.862 8.502 0.360 RESID 71 (A): N 128.540 128.540 128.111 0.429 RESID 71 (A): HA 5.286 5.286 4.755 0.531 RESID 71 (A): C 174.520 174.520 175.548 -1.028 RESID 71 (A): CA 50.772 50.772 50.952 -0.180 RESID 71 (A): CB 23.975 23.975 22.950 1.026 RESID 71 (A): H 9.247 9.247 9.135 0.112 RESID 72 (W): N 120.167 120.167 122.070 -1.903 RESID 72 (W): HA 5.420 5.420 5.348 0.072 RESID 72 (W): C 177.182 177.182 176.859 0.323 RESID 72 (W): CA 56.763 56.763 55.474 1.289 RESID 72 (W): CB 32.630 32.630 31.719 0.911 RESID 72 (W): H 9.065 9.065 8.583 0.482 RESID 73 (G): N 110.755 110.755 108.734 2.021 RESID 73 (G): C 177.914 177.914 174.841 3.073 RESID 73 (G): CA 44.167 44.167 43.473 0.694 RESID 73 (G): H 9.128 9.128 9.641 -0.513 RESID 74 (V): N 122.747 122.747 124.205 -1.458 RESID 74 (V): HA 3.836 3.836 3.796 0.040 RESID 74 (V): C 176.014 176.014 176.521 -0.507 RESID 74 (V): CA 64.993 64.993 64.600 0.392 RESID 74 (V): CB 31.720 31.720 31.681 0.039 RESID 74 (V): H 8.299 8.299 8.389 -0.090 RESID 75 (C): N 116.720 116.720 118.717 -1.997 RESID 75 (C): HA 4.295 4.295 4.350 -0.055 RESID 75 (C): C 174.359 174.359 174.611 -0.252 RESID 75 (C): CA 58.217 58.217 58.721 -0.504 RESID 75 (C): CB 29.701 29.701 24.923 4.778 RESID 75 (C): H 7.567 7.567 7.928 -0.361 RESID 76 (N): N 114.522 114.522 118.495 -3.973 RESID 76 (N): HA 4.434 4.434 4.305 0.129 RESID 76 (N): C 173.726 173.726 173.536 0.190 RESID 76 (N): CA 55.652 55.652 54.371 1.281 RESID 76 (N): CB 36.948 36.948 36.733 0.215 RESID 76 (N): H 8.060 8.060 7.967 0.093 RESID 77 (H): N 117.754 117.754 117.494 0.260 RESID 77 (H): HA 4.717 4.717 4.770 -0.053 RESID 77 (H): C 172.650 172.650 172.911 -0.261 RESID 77 (H): CA 57.826 57.826 54.732 3.094 RESID 77 (H): CB 32.889 32.889 34.310 -1.421 RESID 77 (H): H 7.797 7.797 7.577 0.220 RESID 78 (A): N 122.889 122.889 123.350 -0.461 RESID 78 (A): HA 4.949 4.949 5.487 -0.538 RESID 78 (A): C 174.873 174.873 174.899 -0.026 RESID 78 (A): CA 49.529 49.529 51.261 -1.732 RESID 78 (A): CB 20.077 20.077 21.893 -1.817 RESID 78 (A): H 7.811 7.811 8.342 -0.531 RESID 79 (F): N 113.618 113.618 119.599 -5.981 RESID 79 (F): HA 4.699 4.699 4.724 -0.025 RESID 79 (F): C 176.138 176.138 174.751 1.387 RESID 79 (F): CA 55.349 55.349 56.755 -1.406 RESID 79 (F): CB 45.586 45.586 43.497 2.089 RESID 79 (F): H 8.377 8.377 8.726 -0.349 RESID 80 (H): N 118.823 118.823 120.610 -1.787 RESID 80 (H): HA 4.829 4.829 4.743 0.086 RESID 80 (H): C 177.268 177.268 176.443 0.825 RESID 80 (H): CA 60.949 60.949 56.393 4.556 RESID 80 (H): CB 29.735 29.735 30.665 -0.930 RESID 80 (H): H 8.429 8.429 8.433 -0.004 RESID 81 (F): N 129.040 129.040 126.745 2.295 RESID 81 (F): HA 4.339 4.339 4.301 0.038 RESID 81 (F): C 178.911 178.911 176.691 2.220 RESID 81 (F): CA 61.838 61.838 62.106 -0.268 RESID 81 (F): CB 39.056 39.056 39.496 -0.440 RESID 81 (F): H 9.881 9.881 8.697 1.184 RESID 82 (H): N 120.611 120.611 118.602 2.009 RESID 82 (H): HA 4.286 4.286 4.118 0.168 RESID 82 (H): C 177.694 177.694 177.220 0.474 RESID 82 (H): CA 58.904 58.904 59.656 -0.752 RESID 82 (H): CB 32.833 32.833 29.966 2.867 RESID 82 (H): H 10.457 10.457 8.146 2.311 RESID 83 (C): N 117.628 117.628 117.617 0.011 RESID 83 (C): HA 4.154 4.154 4.075 0.079 RESID 83 (C): C 177.768 177.768 176.970 0.798 RESID 83 (C): CA 62.968 62.968 62.532 0.435 RESID 83 (C): CB 28.904 28.904 26.075 2.829 RESID 83 (C): H 6.933 6.933 8.384 -1.451 RESID 84 (I): N 119.139 119.139 120.463 -1.324 RESID 84 (I): HA 3.842 3.842 3.501 0.341 RESID 84 (I): C 175.705 175.705 177.230 -1.525 RESID 84 (I): CA 59.877 59.877 63.425 -3.548 RESID 84 (I): CB 38.077 38.077 37.647 0.430 RESID 84 (I): H 8.290 8.290 8.859 -0.569 RESID 85 (S): N 118.224 118.224 116.251 1.973 RESID 85 (S): HA 3.995 3.995 4.072 -0.077 RESID 85 (S): C 176.097 176.097 176.746 -0.649 RESID 85 (S): CA 62.841 62.841 61.730 1.111 RESID 85 (S): CB 62.009 62.009 62.627 -0.618 RESID 85 (S): H 8.157 8.157 8.152 0.005 RESID 86 (R): N 120.496 120.496 120.687 -0.191 RESID 86 (R): HA 4.024 4.024 4.057 -0.033 RESID 86 (R): C 179.382 179.382 178.513 0.869 RESID 86 (R): CA 59.865 59.865 58.589 1.276 RESID 86 (R): CB 29.860 29.860 29.641 0.219 RESID 86 (R): H 7.174 7.174 7.622 -0.448 RESID 87 (W): N 123.951 123.951 122.014 1.937 RESID 87 (W): HA 4.159 4.159 4.289 -0.130 RESID 87 (W): C 177.572 177.572 178.729 -1.157 RESID 87 (W): CA 60.924 60.924 60.200 0.724 RESID 87 (W): CB 29.246 29.246 29.200 0.046 RESID 87 (W): H 7.981 7.981 8.177 -0.196 RESID 88 (L): N 116.707 116.707 117.911 -1.204 RESID 88 (L): HA 4.763 4.763 4.114 0.649 RESID 88 (L): C 178.008 178.008 178.708 -0.700 RESID 88 (L): CA 55.728 55.728 56.966 -1.238 RESID 88 (L): CB 42.196 42.196 41.778 0.418 RESID 88 (L): H 8.246 8.246 8.250 -0.004 RESID 89 (K): N 117.240 117.240 117.932 -0.692 RESID 89 (K): HA 4.081 4.081 4.037 0.044 RESID 89 (K): C 178.385 178.385 177.930 0.455 RESID 89 (K): CA 58.911 58.911 58.834 0.077 RESID 89 (K): CB 32.304 32.304 32.453 -0.149 RESID 89 (K): H 7.309 7.309 7.575 -0.266 RESID 90 (T): N 106.446 106.446 107.060 -0.614 RESID 90 (T): HA 4.383 4.383 4.162 0.221 RESID 90 (T): C 173.919 173.919 174.513 -0.594 RESID 90 (T): CA 62.069 62.069 62.300 -0.231 RESID 90 (T): CB 70.133 70.133 69.507 0.626 RESID 90 (T): H 7.452 7.452 7.394 0.058 RESID 91 (R): N 121.616 121.616 120.206 1.410 RESID 91 (R): HA 4.405 4.405 4.340 0.065 RESID 91 (R): C 174.754 174.754 174.824 -0.070 RESID 91 (R): CA 54.833 54.833 54.532 0.301 RESID 91 (R): CB 33.885 33.885 32.324 1.561 RESID 91 (R): H 7.426 7.426 7.712 -0.286 RESID 92 (Q): N 118.161 118.161 120.012 -1.851 RESID 92 (Q): HA 4.708 4.708 4.404 0.304 RESID 92 (Q): C 176.437 176.437 174.973 1.464 RESID 92 (Q): CA 55.783 55.783 56.986 -1.204 RESID 92 (Q): CB 28.958 28.958 29.470 -0.512 RESID 92 (Q): H 8.526 8.526 8.616 -0.090 RESID 93 (V): N 109.557 109.557 111.743 -2.186 RESID 93 (V): HA 5.065 5.065 4.967 0.098 RESID 93 (V): C 174.806 174.806 175.405 -0.599 RESID 93 (V): CA 58.348 58.348 59.118 -0.770 RESID 93 (V): CB 35.308 35.308 34.777 0.531 RESID 93 (V): H 7.083 7.083 7.141 -0.058 RESID 94 (C): N 123.889 123.889 122.434 1.455 RESID 94 (C): HA 4.504 4.504 4.598 -0.094 RESID 94 (C): CA 56.860 56.860 61.094 -4.234 RESID 94 (C): CB 30.765 30.765 26.762 4.003 RESID 94 (C): H 9.020 9.020 9.325 -0.305 RESID 95 (P): HA 4.080 4.080 4.138 -0.058 RESID 95 (P): C 177.037 177.037 176.551 0.486 RESID 95 (P): CA 63.998 63.998 64.729 -0.731 RESID 95 (P): CB 31.662 31.662 30.948 0.714 RESID 96 (L): N 118.497 118.497 117.630 0.867 RESID 96 (L): HA 4.316 4.316 4.276 0.040 RESID 96 (L): C 177.797 177.797 178.040 -0.243 RESID 96 (L): CA 55.812 55.812 56.791 -0.979 RESID 96 (L): CB 43.074 43.074 41.709 1.365 RESID 96 (L): H 8.798 8.798 7.733 1.065 RESID 97 (D): N 114.958 114.958 118.819 -3.861 RESID 97 (D): HA 4.952 4.952 4.605 0.347 RESID 97 (D): C 175.946 175.946 176.767 -0.821 RESID 97 (D): CA 54.712 54.712 55.287 -0.575 RESID 97 (D): CB 43.183 43.183 40.880 2.303 RESID 97 (D): H 7.396 7.396 8.044 -0.648 RESID 98 (N): N 115.407 115.407 115.867 -0.460 RESID 98 (N): HA 4.424 4.424 4.455 -0.031 RESID 98 (N): C 173.934 173.934 173.664 0.270 RESID 98 (N): CA 55.302 55.302 54.395 0.906 RESID 98 (N): CB 38.996 38.996 37.424 1.572 RESID 98 (N): H 8.332 8.332 8.203 0.129 RESID 99 (R): N 119.005 119.005 117.342 1.663 RESID 99 (R): HA 4.472 4.472 4.572 -0.100 RESID 99 (R): C 176.631 176.631 174.850 1.781 RESID 99 (R): CA 55.821 55.821 53.337 2.484 RESID 99 (R): CB 30.970 30.970 33.446 -2.476 RESID 99 (R): H 8.825 8.825 7.806 1.019 RESID 100 (E): N 122.676 122.676 122.819 -0.143 RESID 100 (E): HA 4.150 4.150 4.349 -0.199 RESID 100 (E): C 176.647 176.647 176.040 0.607 RESID 100 (E): CA 58.348 58.348 57.438 0.910 RESID 100 (E): CB 29.734 29.734 30.309 -0.575 RESID 100 (E): H 8.869 8.869 8.758 0.111 RESID 101 (W): N 126.288 126.288 130.087 -3.799 RESID 101 (W): HA 4.603 4.603 4.751 -0.148 RESID 101 (W): C 175.786 175.786 175.230 0.556 RESID 101 (W): CA 57.935 57.935 57.506 0.429 RESID 101 (W): CB 29.758 29.758 30.155 -0.397 RESID 101 (W): H 8.437 8.437 8.120 0.317 RESID 102 (E): N 127.912 127.912 124.843 3.069 RESID 102 (E): HA 4.272 4.272 4.304 -0.032 RESID 102 (E): C 174.791 174.791 174.787 0.004 RESID 102 (E): CA 54.724 54.724 54.068 0.656 RESID 102 (E): CB 33.255 33.255 32.970 0.285 RESID 102 (E): H 7.319 7.319 7.733 -0.414 RESID 103 (F): N 122.445 122.445 123.616 -1.171 RESID 103 (F): HA 4.368 4.368 4.675 -0.307 RESID 103 (F): C 176.419 176.419 176.027 0.392 RESID 103 (F): CA 60.070 60.070 59.347 0.723 RESID 103 (F): CB 39.874 39.874 39.550 0.324 RESID 103 (F): H 8.827 8.827 8.710 0.117 RESID 104 (Q): N 122.896 122.896 126.491 -3.595 RESID 104 (Q): HA 4.286 4.286 4.395 -0.109 RESID 104 (Q): C 175.487 175.487 176.601 -1.114 RESID 104 (Q): CA 56.270 56.270 57.986 -1.716 RESID 104 (Q): CB 30.546 30.546 29.490 1.056 RESID 104 (Q): H 9.119 9.119 9.057 0.062 RESID 105 (K): N 121.917 121.917 117.969 3.948 RESID 105 (K): HA 4.436 4.436 4.353 0.083 RESID 105 (K): C 175.219 175.219 176.345 -1.126 RESID 105 (K): CA 56.282 56.282 54.972 1.310 RESID 105 (K): CB 33.804 33.804 33.053 0.751 RESID 105 (K): H 8.308 8.308 8.336 -0.028 RESID 106 (Y): N 121.451 121.451 114.796 6.655 RESID 106 (Y): HA 4.814 4.814 4.400 0.414 RESID 106 (Y): C 176.017 176.017 174.275 1.742 RESID 106 (Y): CA 57.828 57.828 58.443 -0.615 RESID 106 (Y): CB 39.606 39.606 35.988 3.618 RESID 106 (Y): H 8.431 8.431 8.102 0.329 RESID 107 (G): N 110.965 110.965 104.725 6.240 RESID 107 (G): C 172.723 172.723 172.494 0.229 RESID 107 (G): CA 45.282 45.282 44.160 1.122 RESID 107 (G): H 8.395 8.395 7.186 1.209 N HA C CA CB H RESID 36 (D): 6.022 -0.233 1.128 1.574 -1.594 0.232 RESID 37 (I): -2.380 0.061 0.544 -0.008 3.360 -0.514 RESID 38 (V): -3.760 -0.176 -0.071 0.847 -2.017 0.261 RESID 39 (V): 2.233 -0.027 -0.480 1.006 0.324 -0.269 RESID 40 (D): 2.658 -0.171 -0.768 -1.118 0.373 -0.111 RESID 41 (N): -0.759 -0.153 0.877 0.225 -1.215 0.525 RESID 42 (C): 0.961 -0.231 1.665 0.045 3.363 -0.094 RESID 43 (A): 0.644 -0.124 -0.668 -0.133 0.670 0.402 RESID 44 (I): -1.590 0.205 -0.980 -0.094 1.211 0.245 RESID 45 (C): 2.118 0.502 0.849 1.200 4.209 0.185 RESID 46 (R): -3.843 -0.349 1.040 3.259 -1.345 0.478 RESID 47 (N): 5.696 0.062 1.794 -2.202 -2.192 1.046 RESID 48 (H): 4.071 -0.127 1.521 1.290 -0.604 0.658 RESID 49 (I): 4.343 -0.219 ----- -1.425 0.282 0.358 RESID 50 (M): ----- -0.368 2.953 0.045 -1.426 ----- RESID 51 (D): -2.990 -0.183 2.140 -2.761 -0.258 -0.380 RESID 52 (L): -0.852 0.081 0.881 -0.081 0.189 -0.060 RESID 53 (C): 4.298 -0.792 -1.297 0.354 2.326 -0.062 RESID 54 (I): -3.654 0.261 -1.368 -1.234 2.060 -2.184 RESID 55 (E): 3.892 -0.047 0.176 0.868 1.512 -1.039 RESID 56 (C): 6.793 -0.223 1.013 2.360 3.329 0.492 RESID 57 (Q): -2.786 -0.097 -0.050 0.226 0.892 0.092 RESID 58 (A): -2.999 0.141 -1.116 0.013 0.132 -0.317 RESID 59 (N): 0.253 0.309 -0.506 -2.081 -0.055 -0.610 RESID 60 (Q): 3.241 0.337 1.881 0.943 2.466 -0.002 RESID 61 (A): -0.517 0.056 0.223 2.307 -1.113 0.218 RESID 62 (S): -3.102 0.076 1.695 -0.976 2.498 0.044 RESID 63 (A): 0.260 -0.408 2.208 1.548 -3.106 0.456 RESID 64 (T): -5.490 0.136 -0.117 -0.788 0.780 -0.563 RESID 65 (S): -3.363 0.182 -0.877 -0.891 0.441 -0.366 RESID 66 (E): 1.181 0.156 0.326 -1.629 0.283 -0.108 RESID 67 (E): 5.648 -0.285 -0.066 1.946 0.401 0.115 RESID 68 (C): 2.965 -0.320 0.024 -0.677 0.328 0.053 RESID 69 (T): 5.662 0.309 3.026 -0.643 0.579 -0.415 RESID 70 (V): -0.614 -0.321 1.342 2.442 -2.147 0.360 RESID 71 (A): 0.429 0.531 -1.028 -0.180 1.026 0.112 RESID 72 (W): -1.903 0.072 0.323 1.289 0.911 0.482 RESID 73 (G): 2.021 ----- 3.073 0.694 ----- -0.513 RESID 74 (V): -1.458 0.040 -0.507 0.392 0.039 -0.090 RESID 75 (C): -1.997 -0.055 -0.252 -0.504 4.778 -0.361 RESID 76 (N): -3.973 0.129 0.190 1.281 0.215 0.093 RESID 77 (H): 0.260 -0.053 -0.261 3.094 -1.421 0.220 RESID 78 (A): -0.461 -0.538 -0.026 -1.732 -1.817 -0.531 RESID 79 (F): -5.981 -0.025 1.387 -1.406 2.089 -0.349 RESID 80 (H): -1.787 0.086 0.825 4.556 -0.930 -0.004 RESID 81 (F): 2.295 0.038 2.220 -0.268 -0.440 1.184 RESID 82 (H): 2.009 0.168 0.474 -0.752 2.867 2.311 RESID 83 (C): 0.011 0.079 0.798 0.435 2.829 -1.451 RESID 84 (I): -1.324 0.341 -1.525 -3.548 0.430 -0.569 RESID 85 (S): 1.973 -0.077 -0.649 1.111 -0.618 0.005 RESID 86 (R): -0.191 -0.033 0.869 1.276 0.219 -0.448 RESID 87 (W): 1.937 -0.130 -1.157 0.724 0.046 -0.196 RESID 88 (L): -1.204 0.649 -0.700 -1.238 0.418 -0.004 RESID 89 (K): -0.692 0.044 0.455 0.077 -0.149 -0.266 RESID 90 (T): -0.614 0.221 -0.594 -0.231 0.626 0.058 RESID 91 (R): 1.410 0.065 -0.070 0.301 1.561 -0.286 RESID 92 (Q): -1.851 0.304 1.464 -1.204 -0.512 -0.090 RESID 93 (V): -2.186 0.098 -0.599 -0.770 0.531 -0.058 RESID 94 (C): 1.455 -0.094 ----- -4.234 4.003 -0.305 RESID 95 (P): ----- -0.058 0.486 -0.731 0.714 ----- RESID 96 (L): 0.867 0.040 -0.243 -0.979 1.365 1.065 RESID 97 (D): -3.861 0.347 -0.821 -0.575 2.303 -0.648 RESID 98 (N): -0.460 -0.031 0.270 0.906 1.572 0.129 RESID 99 (R): 1.663 -0.100 1.781 2.484 -2.476 1.019 RESID 100 (E): -0.143 -0.199 0.607 0.910 -0.575 0.111 RESID 101 (W): -3.799 -0.148 0.556 0.429 -0.397 0.317 RESID 102 (E): 3.069 -0.032 0.004 0.656 0.285 -0.414 RESID 103 (F): -1.171 -0.307 0.392 0.723 0.324 0.117 RESID 104 (Q): -3.595 -0.109 -1.114 -1.716 1.056 0.062 RESID 105 (K): 3.948 0.083 -1.126 1.310 0.751 -0.028 RESID 106 (Y): 6.655 0.414 1.742 -0.615 3.618 0.329 RESID 107 (G): 6.240 ----- 0.229 1.122 ----- 1.209 DATA CS_STAT_INFO N RMS: 3.093 ppm Count: 71 Average Difference: -0.275 +/- 3.102 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 75 Average Difference: 0.010 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 1.167 ppm Count: 71 Average Difference: -0.366 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.517 ppm Count: 73 Average Difference: -0.099 +/- 1.524 ppm DATA CS_STAT_INFO CB RMS: 1.747 ppm Count: 71 Average Difference: -0.559 +/- 1.668 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 71 Average Difference: -0.010 +/- 0.613 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 35 (W): N 118.681 118.681 120.318 -1.637 RESID 35 (W): HA 4.643 4.643 4.797 -0.154 RESID 35 (W): C 175.833 175.833 174.734 1.099 RESID 35 (W): CA 56.900 56.900 56.065 0.835 RESID 35 (W): CB 29.375 29.375 32.307 -2.932 RESID 35 (W): H 7.831 7.831 8.361 -0.530 RESID 36 (D): N 121.178 121.178 122.849 -1.671 RESID 36 (D): HA 4.574 4.574 4.804 -0.230 RESID 36 (D): C 175.821 175.821 176.566 -0.745 RESID 36 (D): CA 54.622 54.622 54.682 -0.060 RESID 36 (D): CB 41.150 41.150 41.054 0.096 RESID 36 (D): H 8.111 8.111 8.641 -0.530 RESID 37 (I): N 120.177 120.177 119.729 0.448 RESID 37 (I): HA 4.156 4.156 4.179 -0.023 RESID 37 (I): C 175.817 175.817 175.857 -0.040 RESID 37 (I): CA 61.638 61.638 62.131 -0.493 RESID 37 (I): CB 39.034 39.034 38.590 0.444 RESID 37 (I): H 7.820 7.820 8.065 -0.245 RESID 38 (V): N 124.844 124.844 122.695 2.149 RESID 38 (V): HA 4.160 4.160 4.174 -0.014 RESID 38 (V): C 176.102 176.102 176.219 -0.117 RESID 38 (V): CA 62.055 62.055 61.399 0.656 RESID 38 (V): CB 32.764 32.764 33.034 -0.270 RESID 38 (V): H 8.203 8.203 7.527 0.676 RESID 39 (V): N 123.813 123.813 123.018 0.795 RESID 39 (V): HA 4.138 4.138 4.421 -0.283 RESID 39 (V): C 174.919 174.919 175.293 -0.374 RESID 39 (V): CA 62.605 62.605 61.801 0.804 RESID 39 (V): CB 32.825 32.825 30.703 2.122 RESID 39 (V): H 8.163 8.163 8.604 -0.441 RESID 40 (D): N 122.074 122.074 117.925 4.149 RESID 40 (D): HA 4.468 4.468 4.533 -0.065 RESID 40 (D): C 174.408 174.408 174.864 -0.456 RESID 40 (D): CA 54.389 54.389 54.010 0.379 RESID 40 (D): CB 41.155 41.155 41.085 0.070 RESID 40 (D): H 8.154 8.154 8.273 -0.119 RESID 41 (N): N 115.983 115.983 117.159 -1.176 RESID 41 (N): HA 4.762 4.762 4.910 -0.148 RESID 41 (N): C 174.643 174.643 173.478 1.165 RESID 41 (N): CA 52.326 52.326 51.589 0.737 RESID 41 (N): CB 40.384 40.384 41.962 -1.578 RESID 41 (N): H 7.901 7.901 7.374 0.527 RESID 42 (C): N 123.612 123.612 122.047 1.565 RESID 42 (C): HA 4.286 4.286 4.568 -0.282 RESID 42 (C): C 176.756 176.756 175.516 1.240 RESID 42 (C): CA 58.800 58.800 59.108 -0.308 RESID 42 (C): CB 30.773 30.773 27.178 3.595 RESID 42 (C): H 8.503 8.503 8.757 -0.254 RESID 43 (A): N 132.181 132.181 131.500 0.681 RESID 43 (A): HA 4.165 4.165 4.441 -0.276 RESID 43 (A): C 177.706 177.706 177.894 -0.188 RESID 43 (A): CA 53.643 53.643 53.892 -0.249 RESID 43 (A): CB 19.411 19.411 18.797 0.614 RESID 43 (A): H 9.493 9.493 8.858 0.635 RESID 44 (I): N 116.079 116.079 117.001 -0.922 RESID 44 (I): HA 3.796 3.796 3.914 -0.118 RESID 44 (I): C 176.208 176.208 176.553 -0.345 RESID 44 (I): CA 64.532 64.532 63.410 1.122 RESID 44 (I): CB 39.092 39.092 38.094 0.997 RESID 44 (I): H 7.956 7.956 7.653 0.303 RESID 45 (C): N 116.456 116.456 113.538 2.918 RESID 45 (C): HA 5.024 5.024 4.732 0.292 RESID 45 (C): C 175.747 175.747 174.461 1.286 RESID 45 (C): CA 59.181 59.181 56.624 2.557 RESID 45 (C): CB 32.878 32.878 28.867 4.011 RESID 45 (C): H 7.818 7.818 7.754 0.064 RESID 46 (R): N 117.125 117.125 119.856 -2.731 RESID 46 (R): HA 4.005 4.005 4.058 -0.053 RESID 46 (R): C 175.539 175.539 174.606 0.933 RESID 46 (R): CA 59.784 59.784 57.271 2.513 RESID 46 (R): CB 26.594 26.594 27.947 -1.353 RESID 46 (R): H 8.511 8.511 8.099 0.412 RESID 47 (N): N 121.377 121.377 116.507 4.870 RESID 47 (N): HA 5.012 5.012 4.890 0.122 RESID 47 (N): C 175.537 175.537 174.372 1.165 RESID 47 (N): CA 49.022 49.022 51.832 -2.810 RESID 47 (N): CB 39.015 39.015 41.463 -2.448 RESID 47 (N): H 8.720 8.720 7.719 1.001 RESID 48 (H): N 122.235 122.235 119.522 2.713 RESID 48 (H): HA 4.499 4.499 4.691 -0.192 RESID 48 (H): C 177.722 177.722 176.696 1.026 RESID 48 (H): CA 58.872 58.872 57.823 1.049 RESID 48 (H): CB 30.720 30.720 30.976 -0.256 RESID 48 (H): H 9.226 9.226 8.760 0.466 RESID 49 (I): N 126.643 126.643 122.168 4.475 RESID 49 (I): HA 3.400 3.400 3.766 -0.366 RESID 49 (I): CA 61.488 61.488 63.059 -1.571 RESID 49 (I): CB 38.971 38.971 38.991 -0.020 RESID 49 (I): H 7.991 7.991 8.325 -0.334 RESID 50 (M): HA 4.268 4.268 4.854 -0.586 RESID 50 (M): C 177.236 177.236 174.557 2.679 RESID 50 (M): CA 54.795 54.795 54.598 0.197 RESID 50 (M): CB 31.357 31.357 33.123 -1.766 RESID 51 (D): N 121.143 121.143 122.205 -1.062 RESID 51 (D): HA 5.013 5.013 5.210 -0.197 RESID 51 (D): C 176.770 176.770 174.478 2.292 RESID 51 (D): CA 50.103 50.103 53.248 -3.145 RESID 51 (D): CB 43.285 43.285 44.201 -0.916 RESID 51 (D): H 7.854 7.854 8.010 -0.156 RESID 52 (L): N 119.501 119.501 121.408 -1.907 RESID 52 (L): HA 4.346 4.346 4.292 0.054 RESID 52 (L): C 177.049 177.049 176.761 0.288 RESID 52 (L): CA 55.431 55.431 55.450 -0.019 RESID 52 (L): CB 43.355 43.355 42.507 0.848 RESID 52 (L): H 8.484 8.484 8.548 -0.064 RESID 53 (C): N 120.790 120.790 119.311 1.479 RESID 53 (C): HA 3.846 3.846 4.441 -0.595 RESID 53 (C): C 175.247 175.247 176.457 -1.210 RESID 53 (C): CA 57.831 57.831 58.491 -0.660 RESID 53 (C): CB 31.644 31.644 28.017 3.627 RESID 53 (C): H 8.151 8.151 8.247 -0.096 RESID 54 (I): N 116.790 116.790 119.575 -2.785 RESID 54 (I): HA 3.935 3.935 3.657 0.278 RESID 54 (I): C 176.615 176.615 177.903 -1.288 RESID 54 (I): CA 63.906 63.906 65.178 -1.272 RESID 54 (I): CB 39.034 39.034 37.239 1.795 RESID 54 (I): H 6.626 6.626 8.646 -2.020 RESID 55 (E): N 123.451 123.451 119.751 3.700 RESID 55 (E): HA 4.154 4.154 4.125 0.029 RESID 55 (E): C 179.075 179.075 178.487 0.588 RESID 55 (E): CA 59.781 59.781 58.710 1.071 RESID 55 (E): CB 30.464 30.464 29.629 0.835 RESID 55 (E): H 7.642 7.642 8.452 -0.810 RESID 56 (C): N 124.445 124.445 117.309 7.136 RESID 56 (C): HA 3.988 3.988 4.104 -0.116 RESID 56 (C): C 178.290 178.290 177.013 1.277 RESID 56 (C): CA 64.978 64.978 62.460 2.518 RESID 56 (C): CB 29.652 29.652 26.018 3.634 RESID 56 (C): H 8.676 8.676 8.268 0.408 RESID 57 (Q): N 117.736 117.736 120.334 -2.598 RESID 57 (Q): HA 3.892 3.892 4.025 -0.133 RESID 57 (Q): C 177.428 177.428 177.523 -0.095 RESID 57 (Q): CA 58.872 58.872 58.263 0.609 RESID 57 (Q): CB 28.828 28.828 27.432 1.396 RESID 57 (Q): H 8.419 8.419 8.013 0.406 RESID 58 (A): N 119.578 119.578 121.343 -1.765 RESID 58 (A): HA 4.277 4.277 4.199 0.078 RESID 58 (A): C 178.087 178.087 179.000 -0.913 RESID 58 (A): CA 53.522 53.522 53.572 -0.050 RESID 58 (A): CB 19.017 19.017 18.629 0.388 RESID 58 (A): H 7.335 7.335 7.741 -0.406 RESID 59 (N): N 116.209 116.209 116.699 -0.490 RESID 59 (N): HA 4.818 4.818 4.515 0.303 RESID 59 (N): C 175.372 175.372 175.357 0.015 RESID 59 (N): CA 52.658 52.658 54.245 -1.587 RESID 59 (N): CB 39.109 39.109 39.245 -0.136 RESID 59 (N): H 7.617 7.617 8.157 -0.540 RESID 60 (Q): N 120.078 120.078 118.174 1.904 RESID 60 (Q): HA 4.212 4.212 3.993 0.219 RESID 60 (Q): C 176.218 176.218 173.996 2.222 RESID 60 (Q): CA 57.310 57.310 56.198 1.112 RESID 60 (Q): CB 28.650 28.650 28.096 0.554 RESID 60 (Q): H 8.116 8.116 8.036 0.080 RESID 61 (A): N 122.298 122.298 126.875 -4.577 RESID 61 (A): HA 4.318 4.318 4.308 0.010 RESID 61 (A): C 177.964 177.964 177.906 0.058 RESID 61 (A): CA 53.440 53.440 52.221 1.218 RESID 61 (A): CB 18.652 18.652 19.813 -1.161 RESID 61 (A): H 8.345 8.345 8.280 0.065 RESID 62 (S): N 113.232 113.232 118.041 -4.809 RESID 62 (S): HA 4.454 4.454 4.134 0.320 RESID 62 (S): C 174.747 174.747 175.782 -1.035 RESID 62 (S): CA 58.197 58.197 61.020 -2.822 RESID 62 (S): CB 63.906 63.906 62.872 1.034 RESID 62 (S): H 8.011 8.011 8.725 -0.714 RESID 63 (A): N 125.573 125.573 124.641 0.932 RESID 63 (A): HA 4.183 4.183 4.445 -0.262 RESID 63 (A): C 178.091 178.091 177.627 0.464 RESID 63 (A): CA 53.006 53.006 52.873 0.133 RESID 63 (A): CB 18.756 18.756 19.500 -0.744 RESID 63 (A): H 8.323 8.323 8.276 0.047 RESID 64 (T): N 111.006 111.006 113.231 -2.225 RESID 64 (T): HA 4.495 4.495 4.566 -0.071 RESID 64 (T): C 175.346 175.346 173.581 1.765 RESID 64 (T): CA 61.903 61.903 62.148 -0.245 RESID 64 (T): CB 69.903 69.903 72.388 -2.485 RESID 64 (T): H 8.071 8.071 7.705 0.366 RESID 65 (S): N 118.037 118.037 119.339 -1.302 RESID 65 (S): HA 4.524 4.524 4.425 0.099 RESID 65 (S): C 175.131 175.131 174.938 0.193 RESID 65 (S): CA 59.795 59.795 60.532 -0.737 RESID 65 (S): CB 63.833 63.833 63.770 0.063 RESID 65 (S): H 8.328 8.328 8.642 -0.314 RESID 66 (E): N 121.505 121.505 120.229 1.276 RESID 66 (E): HA 4.314 4.314 4.131 0.183 RESID 66 (E): C 176.394 176.394 175.479 0.915 RESID 66 (E): CA 56.995 56.995 58.593 -1.598 RESID 66 (E): CB 30.310 30.310 29.728 0.582 RESID 66 (E): H 8.368 8.368 8.577 -0.209 RESID 67 (E): N 119.409 119.409 113.670 5.739 RESID 67 (E): HA 4.291 4.291 4.851 -0.560 RESID 67 (E): C 175.079 175.079 175.560 -0.481 RESID 67 (E): CA 56.480 56.480 54.276 2.204 RESID 67 (E): CB 29.931 29.931 30.938 -1.007 RESID 67 (E): H 8.074 8.074 7.993 0.081 RESID 68 (C): N 126.937 126.937 123.959 2.978 RESID 68 (C): HA 4.288 4.288 4.442 -0.154 RESID 68 (C): C 174.423 174.423 174.280 0.143 RESID 68 (C): CA 59.809 59.809 61.246 -1.437 RESID 68 (C): CB 28.670 28.670 27.814 0.856 RESID 68 (C): H 8.340 8.340 8.435 -0.095 RESID 69 (T): N 116.442 116.442 108.410 8.032 RESID 69 (T): HA 4.891 4.891 4.613 0.278 RESID 69 (T): C 175.561 175.561 172.698 2.863 RESID 69 (T): CA 60.817 60.817 61.205 -0.388 RESID 69 (T): CB 71.654 71.654 71.777 -0.123 RESID 69 (T): H 7.497 7.497 7.807 -0.310 RESID 70 (V): N 123.637 123.637 122.986 0.651 RESID 70 (V): HA 4.335 4.335 4.681 -0.346 RESID 70 (V): C 174.368 174.368 172.791 1.577 RESID 70 (V): CA 62.942 62.942 60.623 2.319 RESID 70 (V): CB 33.897 33.897 36.050 -2.153 RESID 70 (V): H 8.862 8.862 8.881 -0.019 RESID 71 (A): N 128.540 128.540 128.885 -0.345 RESID 71 (A): HA 5.286 5.286 4.920 0.366 RESID 71 (A): C 174.520 174.520 175.623 -1.103 RESID 71 (A): CA 50.772 50.772 50.267 0.505 RESID 71 (A): CB 23.975 23.975 22.909 1.066 RESID 71 (A): H 9.247 9.247 8.925 0.322 RESID 72 (W): N 120.167 120.167 122.250 -2.083 RESID 72 (W): HA 5.420 5.420 5.167 0.253 RESID 72 (W): C 177.182 177.182 176.871 0.311 RESID 72 (W): CA 56.763 56.763 55.471 1.292 RESID 72 (W): CB 32.630 32.630 31.831 0.799 RESID 72 (W): H 9.065 9.065 8.521 0.544 RESID 73 (G): N 110.755 110.755 108.795 1.960 RESID 73 (G): C 177.914 177.914 175.115 2.799 RESID 73 (G): CA 44.167 44.167 43.323 0.844 RESID 73 (G): H 9.128 9.128 9.658 -0.530 RESID 74 (V): N 122.747 122.747 125.169 -2.422 RESID 74 (V): HA 3.836 3.836 3.959 -0.123 RESID 74 (V): C 176.014 176.014 176.848 -0.834 RESID 74 (V): CA 64.993 64.993 64.461 0.532 RESID 74 (V): CB 31.720 31.720 31.325 0.395 RESID 74 (V): H 8.299 8.299 8.433 -0.134 RESID 75 (C): N 116.720 116.720 119.394 -2.674 RESID 75 (C): HA 4.295 4.295 4.334 -0.039 RESID 75 (C): C 174.359 174.359 175.014 -0.655 RESID 75 (C): CA 58.217 58.217 58.979 -0.762 RESID 75 (C): CB 29.701 29.701 25.569 4.132 RESID 75 (C): H 7.567 7.567 8.029 -0.462 RESID 76 (N): N 114.522 114.522 118.526 -4.004 RESID 76 (N): HA 4.434 4.434 4.226 0.208 RESID 76 (N): C 173.726 173.726 173.088 0.638 RESID 76 (N): CA 55.652 55.652 54.292 1.360 RESID 76 (N): CB 36.948 36.948 36.612 0.336 RESID 76 (N): H 8.060 8.060 7.916 0.144 RESID 77 (H): N 117.754 117.754 116.235 1.519 RESID 77 (H): HA 4.717 4.717 4.849 -0.132 RESID 77 (H): C 172.650 172.650 172.952 -0.302 RESID 77 (H): CA 57.826 57.826 54.860 2.966 RESID 77 (H): CB 32.889 32.889 34.303 -1.413 RESID 77 (H): H 7.797 7.797 7.683 0.114 RESID 78 (A): N 122.889 122.889 122.630 0.259 RESID 78 (A): HA 4.949 4.949 5.443 -0.494 RESID 78 (A): C 174.873 174.873 174.957 -0.084 RESID 78 (A): CA 49.529 49.529 51.617 -2.088 RESID 78 (A): CB 20.077 20.077 22.060 -1.983 RESID 78 (A): H 7.811 7.811 8.380 -0.569 RESID 79 (F): N 113.618 113.618 119.798 -6.180 RESID 79 (F): HA 4.699 4.699 4.739 -0.040 RESID 79 (F): C 176.138 176.138 174.606 1.532 RESID 79 (F): CA 55.349 55.349 56.945 -1.596 RESID 79 (F): CB 45.586 45.586 43.383 2.203 RESID 79 (F): H 8.377 8.377 8.768 -0.391 RESID 80 (H): N 118.823 118.823 120.289 -1.466 RESID 80 (H): HA 4.829 4.829 4.803 0.026 RESID 80 (H): C 177.268 177.268 176.487 0.781 RESID 80 (H): CA 60.949 60.949 56.310 4.638 RESID 80 (H): CB 29.735 29.735 30.625 -0.890 RESID 80 (H): H 8.429 8.429 8.383 0.046 RESID 81 (F): N 129.040 129.040 126.335 2.705 RESID 81 (F): HA 4.339 4.339 4.192 0.147 RESID 81 (F): C 178.911 178.911 176.787 2.124 RESID 81 (F): CA 61.838 61.838 61.946 -0.108 RESID 81 (F): CB 39.056 39.056 39.406 -0.350 RESID 81 (F): H 9.881 9.881 8.665 1.216 RESID 82 (H): N 120.611 120.611 119.087 1.524 RESID 82 (H): HA 4.286 4.286 4.040 0.246 RESID 82 (H): C 177.694 177.694 177.361 0.333 RESID 82 (H): CA 58.904 58.904 59.927 -1.023 RESID 82 (H): CB 32.833 32.833 29.976 2.857 RESID 82 (H): H 10.457 10.457 8.288 2.169 RESID 83 (C): N 117.628 117.628 117.199 0.429 RESID 83 (C): HA 4.154 4.154 4.069 0.085 RESID 83 (C): C 177.768 177.768 177.037 0.731 RESID 83 (C): CA 62.968 62.968 62.615 0.353 RESID 83 (C): CB 28.904 28.904 26.250 2.654 RESID 83 (C): H 6.933 6.933 8.326 -1.393 RESID 84 (I): N 119.139 119.139 120.575 -1.436 RESID 84 (I): HA 3.842 3.842 3.395 0.447 RESID 84 (I): C 175.705 175.705 177.207 -1.502 RESID 84 (I): CA 59.877 59.877 63.461 -3.584 RESID 84 (I): CB 38.077 38.077 37.550 0.527 RESID 84 (I): H 8.290 8.290 8.719 -0.429 RESID 85 (S): N 118.224 118.224 116.131 2.093 RESID 85 (S): HA 3.995 3.995 4.010 -0.015 RESID 85 (S): C 176.097 176.097 176.713 -0.616 RESID 85 (S): CA 62.841 62.841 61.713 1.128 RESID 85 (S): CB 62.009 62.009 62.542 -0.533 RESID 85 (S): H 8.157 8.157 8.191 -0.034 RESID 86 (R): N 120.496 120.496 120.459 0.037 RESID 86 (R): HA 4.024 4.024 4.052 -0.028 RESID 86 (R): C 179.382 179.382 178.596 0.786 RESID 86 (R): CA 59.865 59.865 58.289 1.576 RESID 86 (R): CB 29.860 29.860 29.562 0.298 RESID 86 (R): H 7.174 7.174 7.574 -0.400 RESID 87 (W): N 123.951 123.951 122.370 1.581 RESID 87 (W): HA 4.159 4.159 4.274 -0.115 RESID 87 (W): C 177.572 177.572 178.447 -0.875 RESID 87 (W): CA 60.924 60.924 60.166 0.758 RESID 87 (W): CB 29.246 29.246 29.193 0.053 RESID 87 (W): H 7.981 7.981 8.233 -0.252 RESID 88 (L): N 116.707 116.707 118.101 -1.394 RESID 88 (L): HA 4.763 4.763 4.257 0.506 RESID 88 (L): C 178.008 178.008 178.710 -0.702 RESID 88 (L): CA 55.728 55.728 56.717 -0.989 RESID 88 (L): CB 42.196 42.196 41.597 0.599 RESID 88 (L): H 8.246 8.246 8.233 0.013 RESID 89 (K): N 117.240 117.240 117.595 -0.355 RESID 89 (K): HA 4.081 4.081 4.054 0.027 RESID 89 (K): C 178.385 178.385 178.108 0.277 RESID 89 (K): CA 58.911 58.911 58.611 0.299 RESID 89 (K): CB 32.304 32.304 32.103 0.201 RESID 89 (K): H 7.309 7.309 7.829 -0.520 RESID 90 (T): N 106.446 106.446 108.105 -1.659 RESID 90 (T): HA 4.383 4.383 4.137 0.246 RESID 90 (T): C 173.919 173.919 174.824 -0.905 RESID 90 (T): CA 62.069 62.069 62.682 -0.613 RESID 90 (T): CB 70.133 70.133 69.607 0.526 RESID 90 (T): H 7.452 7.452 7.387 0.065 RESID 91 (R): N 121.616 121.616 120.057 1.559 RESID 91 (R): HA 4.405 4.405 4.395 0.010 RESID 91 (R): C 174.754 174.754 175.380 -0.626 RESID 91 (R): CA 54.833 54.833 53.785 1.048 RESID 91 (R): CB 33.885 33.885 32.171 1.714 RESID 91 (R): H 7.426 7.426 7.797 -0.371 RESID 92 (Q): N 118.161 118.161 120.242 -2.081 RESID 92 (Q): HA 4.708 4.708 4.240 0.468 RESID 92 (Q): C 176.437 176.437 174.942 1.495 RESID 92 (Q): CA 55.783 55.783 57.895 -2.112 RESID 92 (Q): CB 28.958 28.958 29.791 -0.833 RESID 92 (Q): H 8.526 8.526 8.632 -0.106 RESID 93 (V): N 109.557 109.557 111.339 -1.782 RESID 93 (V): HA 5.065 5.065 4.950 0.115 RESID 93 (V): C 174.806 174.806 175.187 -0.381 RESID 93 (V): CA 58.348 58.348 59.085 -0.737 RESID 93 (V): CB 35.308 35.308 34.628 0.680 RESID 93 (V): H 7.083 7.083 7.107 -0.024 RESID 94 (C): N 123.889 123.889 121.762 2.127 RESID 94 (C): HA 4.504 4.504 4.466 0.038 RESID 94 (C): CA 56.860 56.860 61.108 -4.247 RESID 94 (C): CB 30.765 30.765 26.463 4.302 RESID 94 (C): H 9.020 9.020 9.197 -0.177 RESID 95 (P): HA 4.080 4.080 3.718 0.362 RESID 95 (P): C 177.037 177.037 176.103 0.934 RESID 95 (P): CA 63.998 63.998 64.715 -0.717 RESID 95 (P): CB 31.662 31.662 30.480 1.182 RESID 96 (L): N 118.497 118.497 117.807 0.690 RESID 96 (L): HA 4.316 4.316 3.962 0.354 RESID 96 (L): C 177.797 177.797 177.872 -0.075 RESID 96 (L): CA 55.812 55.812 56.993 -1.181 RESID 96 (L): CB 43.074 43.074 41.182 1.892 RESID 96 (L): H 8.798 8.798 7.441 1.357 RESID 97 (D): N 114.958 114.958 118.506 -3.548 RESID 97 (D): HA 4.952 4.952 4.611 0.341 RESID 97 (D): C 175.946 175.946 176.408 -0.462 RESID 97 (D): CA 54.712 54.712 55.245 -0.533 RESID 97 (D): CB 43.183 43.183 40.691 2.492 RESID 97 (D): H 7.396 7.396 8.138 -0.742 RESID 98 (N): N 115.407 115.407 113.681 1.726 RESID 98 (N): HA 4.424 4.424 4.415 0.008 RESID 98 (N): C 173.934 173.934 173.863 0.071 RESID 98 (N): CA 55.302 55.302 54.358 0.944 RESID 98 (N): CB 38.996 38.996 37.195 1.801 RESID 98 (N): H 8.332 8.332 8.135 0.197 RESID 99 (R): N 119.005 119.005 117.378 1.627 RESID 99 (R): HA 4.472 4.472 4.590 -0.118 RESID 99 (R): C 176.631 176.631 175.151 1.480 RESID 99 (R): CA 55.821 55.821 53.467 2.354 RESID 99 (R): CB 30.970 30.970 32.328 -1.358 RESID 99 (R): H 8.825 8.825 7.866 0.959 RESID 100 (E): N 122.676 122.676 122.846 -0.170 RESID 100 (E): HA 4.150 4.150 4.250 -0.100 RESID 100 (E): C 176.647 176.647 175.930 0.717 RESID 100 (E): CA 58.348 58.348 57.325 1.023 RESID 100 (E): CB 29.734 29.734 30.152 -0.418 RESID 100 (E): H 8.869 8.869 8.724 0.145 RESID 101 (W): N 126.288 126.288 129.919 -3.631 RESID 101 (W): HA 4.603 4.603 4.564 0.039 RESID 101 (W): C 175.786 175.786 174.952 0.834 RESID 101 (W): CA 57.935 57.935 58.222 -0.287 RESID 101 (W): CB 29.758 29.758 30.098 -0.340 RESID 101 (W): H 8.437 8.437 8.202 0.235 RESID 102 (E): N 127.912 127.912 123.161 4.751 RESID 102 (E): HA 4.272 4.272 4.193 0.079 RESID 102 (E): C 174.791 174.791 174.518 0.273 RESID 102 (E): CA 54.724 54.724 53.703 1.021 RESID 102 (E): CB 33.255 33.255 32.948 0.307 RESID 102 (E): H 7.319 7.319 7.401 -0.082 RESID 103 (F): N 122.445 122.445 122.766 -0.321 RESID 103 (F): HA 4.368 4.368 4.866 -0.498 RESID 103 (F): C 176.419 176.419 176.392 0.027 RESID 103 (F): CA 60.070 60.070 58.233 1.837 RESID 103 (F): CB 39.874 39.874 39.548 0.326 RESID 103 (F): H 8.827 8.827 8.699 0.128 RESID 104 (Q): N 122.896 122.896 127.219 -4.323 RESID 104 (Q): HA 4.286 4.286 4.345 -0.059 RESID 104 (Q): C 175.487 175.487 175.241 0.246 RESID 104 (Q): CA 56.270 56.270 57.750 -1.480 RESID 104 (Q): CB 30.546 30.546 30.114 0.432 RESID 104 (Q): H 9.119 9.119 8.890 0.229 RESID 105 (K): N 121.917 121.917 117.639 4.278 RESID 105 (K): HA 4.436 4.436 4.731 -0.295 RESID 105 (K): C 175.219 175.219 174.316 0.903 RESID 105 (K): CA 56.282 56.282 56.160 0.122 RESID 105 (K): CB 33.804 33.804 36.109 -2.305 RESID 105 (K): H 8.308 8.308 7.902 0.406 RESID 106 (Y): N 121.451 121.451 120.440 1.011 RESID 106 (Y): HA 4.814 4.814 4.867 -0.053 RESID 106 (Y): C 176.017 176.017 175.008 1.009 RESID 106 (Y): CA 57.828 57.828 56.616 1.212 RESID 106 (Y): CB 39.606 39.606 40.552 -0.946 RESID 106 (Y): H 8.431 8.431 8.169 0.262 RESID 107 (G): N 110.965 110.965 108.750 2.215 RESID 107 (G): C 172.723 172.723 173.792 -1.069 RESID 107 (G): CA 45.282 45.282 44.988 0.294 RESID 107 (G): H 8.395 8.395 8.214 0.181 N HA C CA CB H RESID 36 (D): -1.671 -0.230 -0.745 -0.060 0.096 -0.530 RESID 37 (I): 0.448 -0.023 -0.040 -0.493 0.444 -0.245 RESID 38 (V): 2.149 -0.014 -0.117 0.656 -0.270 0.676 RESID 39 (V): 0.795 -0.283 -0.374 0.804 2.122 -0.441 RESID 40 (D): 4.149 -0.065 -0.456 0.379 0.070 -0.119 RESID 41 (N): -1.176 -0.148 1.165 0.737 -1.578 0.527 RESID 42 (C): 1.565 -0.282 1.240 -0.308 3.595 -0.254 RESID 43 (A): 0.681 -0.276 -0.188 -0.249 0.614 0.635 RESID 44 (I): -0.922 -0.118 -0.345 1.122 0.997 0.303 RESID 45 (C): 2.918 0.292 1.286 2.557 4.011 0.064 RESID 46 (R): -2.731 -0.053 0.933 2.513 -1.353 0.412 RESID 47 (N): 4.870 0.122 1.165 -2.810 -2.448 1.001 RESID 48 (H): 2.713 -0.192 1.026 1.049 -0.256 0.466 RESID 49 (I): 4.475 -0.366 ----- -1.571 -0.020 -0.334 RESID 50 (M): ----- -0.586 2.679 0.197 -1.766 ----- RESID 51 (D): -1.062 -0.197 2.292 -3.145 -0.916 -0.156 RESID 52 (L): -1.907 0.054 0.288 -0.019 0.848 -0.064 RESID 53 (C): 1.479 -0.595 -1.210 -0.660 3.627 -0.096 RESID 54 (I): -2.785 0.278 -1.288 -1.272 1.795 -2.020 RESID 55 (E): 3.700 0.029 0.588 1.071 0.835 -0.810 RESID 56 (C): 7.136 -0.116 1.277 2.518 3.634 0.408 RESID 57 (Q): -2.598 -0.133 -0.095 0.609 1.396 0.406 RESID 58 (A): -1.765 0.078 -0.913 -0.050 0.388 -0.406 RESID 59 (N): -0.490 0.303 0.015 -1.587 -0.136 -0.540 RESID 60 (Q): 1.904 0.219 2.222 1.112 0.554 0.080 RESID 61 (A): -4.577 0.010 0.058 1.218 -1.161 0.065 RESID 62 (S): -4.809 0.320 -1.035 -2.822 1.034 -0.714 RESID 63 (A): 0.932 -0.262 0.464 0.133 -0.744 0.047 RESID 64 (T): -2.225 -0.071 1.765 -0.245 -2.485 0.366 RESID 65 (S): -1.302 0.099 0.193 -0.737 0.063 -0.314 RESID 66 (E): 1.276 0.183 0.915 -1.598 0.582 -0.209 RESID 67 (E): 5.739 -0.560 -0.481 2.204 -1.007 0.081 RESID 68 (C): 2.978 -0.154 0.143 -1.437 0.856 -0.095 RESID 69 (T): 8.032 0.278 2.863 -0.388 -0.123 -0.310 RESID 70 (V): 0.651 -0.346 1.577 2.319 -2.153 -0.019 RESID 71 (A): -0.345 0.366 -1.103 0.505 1.066 0.322 RESID 72 (W): -2.083 0.253 0.311 1.292 0.799 0.544 RESID 73 (G): 1.960 ----- 2.799 0.844 ----- -0.530 RESID 74 (V): -2.422 -0.123 -0.834 0.532 0.395 -0.134 RESID 75 (C): -2.674 -0.039 -0.655 -0.762 4.132 -0.462 RESID 76 (N): -4.004 0.208 0.638 1.360 0.336 0.144 RESID 77 (H): 1.519 -0.132 -0.302 2.966 -1.413 0.114 RESID 78 (A): 0.259 -0.494 -0.084 -2.088 -1.983 -0.569 RESID 79 (F): -6.180 -0.040 1.532 -1.596 2.203 -0.391 RESID 80 (H): -1.466 0.026 0.781 4.638 -0.890 0.046 RESID 81 (F): 2.705 0.147 2.124 -0.108 -0.350 1.216 RESID 82 (H): 1.524 0.246 0.333 -1.023 2.857 2.169 RESID 83 (C): 0.429 0.085 0.731 0.353 2.654 -1.393 RESID 84 (I): -1.436 0.447 -1.502 -3.584 0.527 -0.429 RESID 85 (S): 2.093 -0.015 -0.616 1.128 -0.533 -0.034 RESID 86 (R): 0.037 -0.028 0.786 1.576 0.298 -0.400 RESID 87 (W): 1.581 -0.115 -0.875 0.758 0.053 -0.252 RESID 88 (L): -1.394 0.506 -0.702 -0.989 0.599 0.013 RESID 89 (K): -0.355 0.027 0.277 0.299 0.201 -0.520 RESID 90 (T): -1.659 0.246 -0.905 -0.613 0.526 0.065 RESID 91 (R): 1.559 0.010 -0.626 1.048 1.714 -0.371 RESID 92 (Q): -2.081 0.468 1.495 -2.112 -0.833 -0.106 RESID 93 (V): -1.782 0.115 -0.381 -0.737 0.680 -0.024 RESID 94 (C): 2.127 0.038 ----- -4.247 4.302 -0.177 RESID 95 (P): ----- 0.362 0.934 -0.717 1.182 ----- RESID 96 (L): 0.690 0.354 -0.075 -1.181 1.892 1.357 RESID 97 (D): -3.548 0.341 -0.462 -0.533 2.492 -0.742 RESID 98 (N): 1.726 0.008 0.071 0.944 1.801 0.197 RESID 99 (R): 1.627 -0.118 1.480 2.354 -1.358 0.959 RESID 100 (E): -0.170 -0.100 0.717 1.023 -0.418 0.145 RESID 101 (W): -3.631 0.039 0.834 -0.287 -0.340 0.235 RESID 102 (E): 4.751 0.079 0.273 1.021 0.307 -0.082 RESID 103 (F): -0.321 -0.498 0.027 1.837 0.326 0.128 RESID 104 (Q): -4.323 -0.059 0.246 -1.480 0.432 0.229 RESID 105 (K): 4.278 -0.295 0.903 0.122 -2.305 0.406 RESID 106 (Y): 1.011 -0.053 1.009 1.212 -0.946 0.262 RESID 107 (G): 2.215 ----- -1.069 0.294 ----- 0.181 DATA CS_STAT_INFO N RMS: 2.831 ppm Count: 71 Average Difference: -0.270 +/- 2.838 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 75 Average Difference: 0.007 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 71 Average Difference: -0.367 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 1.577 ppm Count: 73 Average Difference: -0.091 +/- 1.585 ppm DATA CS_STAT_INFO CB RMS: 1.681 ppm Count: 71 Average Difference: -0.403 +/- 1.643 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 71 Average Difference: 0.008 +/- 0.589 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 35 (W): N 118.681 118.681 122.800 -4.119 RESID 35 (W): HA 4.643 4.643 4.781 -0.138 RESID 35 (W): C 175.833 175.833 175.111 0.722 RESID 35 (W): CA 56.900 56.900 55.848 1.052 RESID 35 (W): CB 29.375 29.375 30.397 -1.022 RESID 35 (W): H 7.831 7.831 8.598 -0.767 RESID 36 (D): N 121.178 121.178 124.895 -3.717 RESID 36 (D): HA 4.574 4.574 4.767 -0.193 RESID 36 (D): C 175.821 175.821 176.290 -0.469 RESID 36 (D): CA 54.622 54.622 53.111 1.511 RESID 36 (D): CB 41.150 41.150 41.321 -0.171 RESID 36 (D): H 8.111 8.111 8.584 -0.473 RESID 37 (I): N 120.177 120.177 118.878 1.299 RESID 37 (I): HA 4.156 4.156 4.457 -0.301 RESID 37 (I): C 175.817 175.817 175.746 0.071 RESID 37 (I): CA 61.638 61.638 60.381 1.257 RESID 37 (I): CB 39.034 39.034 38.092 0.943 RESID 37 (I): H 7.820 7.820 7.970 -0.150 RESID 38 (V): N 124.844 124.844 122.337 2.507 RESID 38 (V): HA 4.160 4.160 4.017 0.143 RESID 38 (V): C 176.102 176.102 177.457 -1.355 RESID 38 (V): CA 62.055 62.055 63.072 -1.018 RESID 38 (V): CB 32.764 32.764 32.362 0.402 RESID 38 (V): H 8.203 8.203 7.505 0.698 RESID 39 (V): N 123.813 123.813 122.396 1.417 RESID 39 (V): HA 4.138 4.138 3.770 0.368 RESID 39 (V): C 174.919 174.919 175.715 -0.796 RESID 39 (V): CA 62.605 62.605 64.072 -1.467 RESID 39 (V): CB 32.825 32.825 31.532 1.293 RESID 39 (V): H 8.163 8.163 8.444 -0.281 RESID 40 (D): N 122.074 122.074 119.204 2.870 RESID 40 (D): HA 4.468 4.468 4.597 -0.129 RESID 40 (D): C 174.408 174.408 175.342 -0.934 RESID 40 (D): CA 54.389 54.389 54.869 -0.480 RESID 40 (D): CB 41.155 41.155 40.676 0.479 RESID 40 (D): H 8.154 8.154 8.246 -0.092 RESID 41 (N): N 115.983 115.983 114.957 1.026 RESID 41 (N): HA 4.762 4.762 4.718 0.044 RESID 41 (N): C 174.643 174.643 172.750 1.893 RESID 41 (N): CA 52.326 52.326 51.830 0.497 RESID 41 (N): CB 40.384 40.384 41.094 -0.711 RESID 41 (N): H 7.901 7.901 7.835 0.066 RESID 42 (C): N 123.612 123.612 118.993 4.619 RESID 42 (C): HA 4.286 4.286 4.559 -0.273 RESID 42 (C): C 176.756 176.756 175.240 1.516 RESID 42 (C): CA 58.800 58.800 58.602 0.197 RESID 42 (C): CB 30.773 30.773 27.445 3.328 RESID 42 (C): H 8.503 8.503 8.620 -0.117 RESID 43 (A): N 132.181 132.181 131.400 0.781 RESID 43 (A): HA 4.165 4.165 4.595 -0.430 RESID 43 (A): C 177.706 177.706 177.854 -0.148 RESID 43 (A): CA 53.643 53.643 53.819 -0.176 RESID 43 (A): CB 19.411 19.411 18.776 0.635 RESID 43 (A): H 9.493 9.493 8.823 0.670 RESID 44 (I): N 116.079 116.079 117.634 -1.555 RESID 44 (I): HA 3.796 3.796 3.719 0.077 RESID 44 (I): C 176.208 176.208 177.282 -1.074 RESID 44 (I): CA 64.532 64.532 63.697 0.835 RESID 44 (I): CB 39.092 39.092 38.116 0.976 RESID 44 (I): H 7.956 7.956 7.874 0.082 RESID 45 (C): N 116.456 116.456 113.300 3.156 RESID 45 (C): HA 5.024 5.024 4.749 0.275 RESID 45 (C): C 175.747 175.747 175.039 0.708 RESID 45 (C): CA 59.181 59.181 57.237 1.944 RESID 45 (C): CB 32.878 32.878 29.651 3.227 RESID 45 (C): H 7.818 7.818 7.847 -0.029 RESID 46 (R): N 117.125 117.125 121.938 -4.813 RESID 46 (R): HA 4.005 4.005 4.152 -0.147 RESID 46 (R): C 175.539 175.539 174.306 1.233 RESID 46 (R): CA 59.784 59.784 56.993 2.791 RESID 46 (R): CB 26.594 26.594 28.086 -1.492 RESID 46 (R): H 8.511 8.511 7.990 0.521 RESID 47 (N): N 121.377 121.377 116.355 5.022 RESID 47 (N): HA 5.012 5.012 4.998 0.014 RESID 47 (N): C 175.537 175.537 173.741 1.796 RESID 47 (N): CA 49.022 49.022 51.511 -2.489 RESID 47 (N): CB 39.015 39.015 41.739 -2.724 RESID 47 (N): H 8.720 8.720 7.771 0.949 RESID 48 (H): N 122.235 122.235 119.538 2.697 RESID 48 (H): HA 4.499 4.499 4.407 0.092 RESID 48 (H): C 177.722 177.722 176.583 1.139 RESID 48 (H): CA 58.872 58.872 58.040 0.832 RESID 48 (H): CB 30.720 30.720 31.323 -0.604 RESID 48 (H): H 9.226 9.226 8.884 0.342 RESID 49 (I): N 126.643 126.643 122.737 3.906 RESID 49 (I): HA 3.400 3.400 3.753 -0.353 RESID 49 (I): CA 61.488 61.488 63.333 -1.845 RESID 49 (I): CB 38.971 38.971 38.545 0.426 RESID 49 (I): H 7.991 7.991 7.426 0.565 RESID 50 (M): HA 4.268 4.268 4.960 -0.692 RESID 50 (M): C 177.236 177.236 175.065 2.171 RESID 50 (M): CA 54.795 54.795 53.423 1.372 RESID 50 (M): CB 31.357 31.357 32.096 -0.739 RESID 51 (D): N 121.143 121.143 121.737 -0.594 RESID 51 (D): HA 5.013 5.013 5.123 -0.110 RESID 51 (D): C 176.770 176.770 174.942 1.828 RESID 51 (D): CA 50.103 50.103 52.934 -2.831 RESID 51 (D): CB 43.285 43.285 43.698 -0.413 RESID 51 (D): H 7.854 7.854 7.955 -0.101 RESID 52 (L): N 119.501 119.501 121.094 -1.593 RESID 52 (L): HA 4.346 4.346 4.263 0.083 RESID 52 (L): C 177.049 177.049 176.662 0.387 RESID 52 (L): CA 55.431 55.431 55.382 0.049 RESID 52 (L): CB 43.355 43.355 42.735 0.620 RESID 52 (L): H 8.484 8.484 8.491 -0.007 RESID 53 (C): N 120.790 120.790 117.937 2.853 RESID 53 (C): HA 3.846 3.846 4.608 -0.762 RESID 53 (C): C 175.247 175.247 176.505 -1.258 RESID 53 (C): CA 57.831 57.831 58.130 -0.299 RESID 53 (C): CB 31.644 31.644 28.556 3.088 RESID 53 (C): H 8.151 8.151 8.152 -0.001 RESID 54 (I): N 116.790 116.790 120.054 -3.264 RESID 54 (I): HA 3.935 3.935 3.629 0.306 RESID 54 (I): C 176.615 176.615 178.073 -1.458 RESID 54 (I): CA 63.906 63.906 65.317 -1.411 RESID 54 (I): CB 39.034 39.034 37.133 1.901 RESID 54 (I): H 6.626 6.626 8.751 -2.125 RESID 55 (E): N 123.451 123.451 119.900 3.551 RESID 55 (E): HA 4.154 4.154 3.980 0.174 RESID 55 (E): C 179.075 179.075 178.520 0.555 RESID 55 (E): CA 59.781 59.781 59.169 0.612 RESID 55 (E): CB 30.464 30.464 29.613 0.851 RESID 55 (E): H 7.642 7.642 8.488 -0.846 RESID 56 (C): N 124.445 124.445 117.339 7.106 RESID 56 (C): HA 3.988 3.988 4.037 -0.049 RESID 56 (C): C 178.290 178.290 177.168 1.122 RESID 56 (C): CA 64.978 64.978 62.565 2.413 RESID 56 (C): CB 29.652 29.652 25.996 3.656 RESID 56 (C): H 8.676 8.676 8.252 0.424 RESID 57 (Q): N 117.736 117.736 120.200 -2.464 RESID 57 (Q): HA 3.892 3.892 4.050 -0.158 RESID 57 (Q): C 177.428 177.428 177.535 -0.107 RESID 57 (Q): CA 58.872 58.872 58.289 0.583 RESID 57 (Q): CB 28.828 28.828 27.433 1.395 RESID 57 (Q): H 8.419 8.419 8.379 0.040 RESID 58 (A): N 119.578 119.578 121.372 -1.794 RESID 58 (A): HA 4.277 4.277 4.237 0.040 RESID 58 (A): C 178.087 178.087 178.679 -0.592 RESID 58 (A): CA 53.522 53.522 54.138 -0.616 RESID 58 (A): CB 19.017 19.017 18.473 0.544 RESID 58 (A): H 7.335 7.335 7.631 -0.296 RESID 59 (N): N 116.209 116.209 116.658 -0.449 RESID 59 (N): HA 4.818 4.818 4.114 0.704 RESID 59 (N): C 175.372 175.372 175.810 -0.438 RESID 59 (N): CA 52.658 52.658 54.700 -2.042 RESID 59 (N): CB 39.109 39.109 39.398 -0.289 RESID 59 (N): H 7.617 7.617 8.120 -0.503 RESID 60 (Q): N 120.078 120.078 118.220 1.858 RESID 60 (Q): HA 4.212 4.212 3.977 0.235 RESID 60 (Q): C 176.218 176.218 173.953 2.265 RESID 60 (Q): CA 57.310 57.310 56.328 0.983 RESID 60 (Q): CB 28.650 28.650 27.246 1.404 RESID 60 (Q): H 8.116 8.116 8.051 0.065 RESID 61 (A): N 122.298 122.298 127.739 -5.441 RESID 61 (A): HA 4.318 4.318 4.242 0.076 RESID 61 (A): C 177.964 177.964 176.620 1.344 RESID 61 (A): CA 53.440 53.440 52.323 1.117 RESID 61 (A): CB 18.652 18.652 19.332 -0.680 RESID 61 (A): H 8.345 8.345 7.870 0.475 RESID 62 (S): N 113.232 113.232 118.973 -5.741 RESID 62 (S): HA 4.454 4.454 4.459 -0.005 RESID 62 (S): C 174.747 174.747 174.220 0.527 RESID 62 (S): CA 58.197 58.197 58.083 0.114 RESID 62 (S): CB 63.906 63.906 62.792 1.114 RESID 62 (S): H 8.011 8.011 8.588 -0.577 RESID 63 (A): N 125.573 125.573 130.335 -4.762 RESID 63 (A): HA 4.183 4.183 4.446 -0.263 RESID 63 (A): C 178.091 178.091 176.661 1.430 RESID 63 (A): CA 53.006 53.006 52.887 0.119 RESID 63 (A): CB 18.756 18.756 19.974 -1.218 RESID 63 (A): H 8.323 8.323 7.939 0.384 RESID 64 (T): N 111.006 111.006 116.472 -5.466 RESID 64 (T): HA 4.495 4.495 4.658 -0.163 RESID 64 (T): C 175.346 175.346 174.099 1.247 RESID 64 (T): CA 61.903 61.903 61.648 0.255 RESID 64 (T): CB 69.903 69.903 71.269 -1.366 RESID 64 (T): H 8.071 8.071 8.157 -0.086 RESID 65 (S): N 118.037 118.037 119.559 -1.522 RESID 65 (S): HA 4.524 4.524 4.521 0.003 RESID 65 (S): C 175.131 175.131 175.509 -0.378 RESID 65 (S): CA 59.795 59.795 59.544 0.251 RESID 65 (S): CB 63.833 63.833 64.028 -0.194 RESID 65 (S): H 8.328 8.328 8.746 -0.418 RESID 66 (E): N 121.505 121.505 120.425 1.080 RESID 66 (E): HA 4.314 4.314 4.153 0.161 RESID 66 (E): C 176.394 176.394 175.985 0.409 RESID 66 (E): CA 56.995 56.995 58.810 -1.815 RESID 66 (E): CB 30.310 30.310 30.101 0.209 RESID 66 (E): H 8.368 8.368 8.425 -0.057 RESID 67 (E): N 119.409 119.409 113.194 6.215 RESID 67 (E): HA 4.291 4.291 4.754 -0.463 RESID 67 (E): C 175.079 175.079 175.346 -0.267 RESID 67 (E): CA 56.480 56.480 54.545 1.935 RESID 67 (E): CB 29.931 29.931 31.147 -1.216 RESID 67 (E): H 8.074 8.074 7.897 0.177 RESID 68 (C): N 126.937 126.937 123.680 3.257 RESID 68 (C): HA 4.288 4.288 4.473 -0.185 RESID 68 (C): C 174.423 174.423 174.361 0.062 RESID 68 (C): CA 59.809 59.809 60.334 -0.526 RESID 68 (C): CB 28.670 28.670 28.031 0.639 RESID 68 (C): H 8.340 8.340 8.428 -0.088 RESID 69 (T): N 116.442 116.442 107.992 8.450 RESID 69 (T): HA 4.891 4.891 4.337 0.554 RESID 69 (T): C 175.561 175.561 172.648 2.913 RESID 69 (T): CA 60.817 60.817 61.625 -0.808 RESID 69 (T): CB 71.654 71.654 70.680 0.974 RESID 69 (T): H 7.497 7.497 7.574 -0.077 RESID 70 (V): N 123.637 123.637 122.961 0.676 RESID 70 (V): HA 4.335 4.335 4.767 -0.432 RESID 70 (V): C 174.368 174.368 172.961 1.407 RESID 70 (V): CA 62.942 62.942 60.198 2.744 RESID 70 (V): CB 33.897 33.897 35.978 -2.082 RESID 70 (V): H 8.862 8.862 8.255 0.607 RESID 71 (A): N 128.540 128.540 127.053 1.487 RESID 71 (A): HA 5.286 5.286 5.072 0.213 RESID 71 (A): C 174.520 174.520 175.546 -1.026 RESID 71 (A): CA 50.772 50.772 50.537 0.235 RESID 71 (A): CB 23.975 23.975 22.901 1.073 RESID 71 (A): H 9.247 9.247 8.916 0.331 RESID 72 (W): N 120.167 120.167 121.905 -1.738 RESID 72 (W): HA 5.420 5.420 5.318 0.102 RESID 72 (W): C 177.182 177.182 176.981 0.201 RESID 72 (W): CA 56.763 56.763 55.376 1.387 RESID 72 (W): CB 32.630 32.630 31.739 0.891 RESID 72 (W): H 9.065 9.065 8.718 0.347 RESID 73 (G): N 110.755 110.755 108.504 2.251 RESID 73 (G): C 177.914 177.914 175.178 2.736 RESID 73 (G): CA 44.167 44.167 43.333 0.834 RESID 73 (G): H 9.128 9.128 9.627 -0.499 RESID 74 (V): N 122.747 122.747 124.178 -1.431 RESID 74 (V): HA 3.836 3.836 3.991 -0.155 RESID 74 (V): C 176.014 176.014 176.793 -0.779 RESID 74 (V): CA 64.993 64.993 64.517 0.476 RESID 74 (V): CB 31.720 31.720 31.405 0.315 RESID 74 (V): H 8.299 8.299 8.118 0.181 RESID 75 (C): N 116.720 116.720 118.554 -1.834 RESID 75 (C): HA 4.295 4.295 4.339 -0.044 RESID 75 (C): C 174.359 174.359 174.575 -0.216 RESID 75 (C): CA 58.217 58.217 58.788 -0.571 RESID 75 (C): CB 29.701 29.701 25.178 4.523 RESID 75 (C): H 7.567 7.567 8.282 -0.715 RESID 76 (N): N 114.522 114.522 118.889 -4.367 RESID 76 (N): HA 4.434 4.434 4.279 0.155 RESID 76 (N): C 173.726 173.726 173.630 0.096 RESID 76 (N): CA 55.652 55.652 54.239 1.413 RESID 76 (N): CB 36.948 36.948 36.931 0.018 RESID 76 (N): H 8.060 8.060 7.983 0.077 RESID 77 (H): N 117.754 117.754 117.311 0.443 RESID 77 (H): HA 4.717 4.717 4.791 -0.074 RESID 77 (H): C 172.650 172.650 172.977 -0.327 RESID 77 (H): CA 57.826 57.826 54.866 2.960 RESID 77 (H): CB 32.889 32.889 34.368 -1.479 RESID 77 (H): H 7.797 7.797 7.549 0.248 RESID 78 (A): N 122.889 122.889 123.392 -0.503 RESID 78 (A): HA 4.949 4.949 5.421 -0.472 RESID 78 (A): C 174.873 174.873 174.944 -0.071 RESID 78 (A): CA 49.529 49.529 51.349 -1.820 RESID 78 (A): CB 20.077 20.077 21.744 -1.667 RESID 78 (A): H 7.811 7.811 8.412 -0.601 RESID 79 (F): N 113.618 113.618 119.922 -6.304 RESID 79 (F): HA 4.699 4.699 4.740 -0.041 RESID 79 (F): C 176.138 176.138 174.870 1.268 RESID 79 (F): CA 55.349 55.349 56.675 -1.326 RESID 79 (F): CB 45.586 45.586 43.618 1.968 RESID 79 (F): H 8.377 8.377 8.620 -0.243 RESID 80 (H): N 118.823 118.823 120.461 -1.638 RESID 80 (H): HA 4.829 4.829 4.802 0.027 RESID 80 (H): C 177.268 177.268 176.422 0.846 RESID 80 (H): CA 60.949 60.949 56.151 4.798 RESID 80 (H): CB 29.735 29.735 30.689 -0.954 RESID 80 (H): H 8.429 8.429 8.369 0.060 RESID 81 (F): N 129.040 129.040 126.046 2.994 RESID 81 (F): HA 4.339 4.339 4.235 0.104 RESID 81 (F): C 178.911 178.911 176.704 2.207 RESID 81 (F): CA 61.838 61.838 62.301 -0.463 RESID 81 (F): CB 39.056 39.056 39.458 -0.402 RESID 81 (F): H 9.881 9.881 8.775 1.106 RESID 82 (H): N 120.611 120.611 119.057 1.554 RESID 82 (H): HA 4.286 4.286 4.068 0.218 RESID 82 (H): C 177.694 177.694 177.284 0.410 RESID 82 (H): CA 58.904 58.904 59.888 -0.984 RESID 82 (H): CB 32.833 32.833 29.821 3.012 RESID 82 (H): H 10.457 10.457 8.175 2.282 RESID 83 (C): N 117.628 117.628 117.571 0.057 RESID 83 (C): HA 4.154 4.154 3.977 0.177 RESID 83 (C): C 177.768 177.768 176.727 1.041 RESID 83 (C): CA 62.968 62.968 62.641 0.327 RESID 83 (C): CB 28.904 28.904 25.890 3.014 RESID 83 (C): H 6.933 6.933 8.511 -1.578 RESID 84 (I): N 119.139 119.139 120.530 -1.391 RESID 84 (I): HA 3.842 3.842 3.398 0.444 RESID 84 (I): C 175.705 175.705 177.058 -1.353 RESID 84 (I): CA 59.877 59.877 63.547 -3.670 RESID 84 (I): CB 38.077 38.077 37.610 0.467 RESID 84 (I): H 8.290 8.290 8.789 -0.499 RESID 85 (S): N 118.224 118.224 116.271 1.953 RESID 85 (S): HA 3.995 3.995 3.951 0.044 RESID 85 (S): C 176.097 176.097 176.614 -0.517 RESID 85 (S): CA 62.841 62.841 62.448 0.393 RESID 85 (S): CB 62.009 62.009 62.470 -0.461 RESID 85 (S): H 8.157 8.157 8.114 0.043 RESID 86 (R): N 120.496 120.496 121.826 -1.330 RESID 86 (R): HA 4.024 4.024 3.958 0.066 RESID 86 (R): C 179.382 179.382 178.318 1.064 RESID 86 (R): CA 59.865 59.865 59.196 0.669 RESID 86 (R): CB 29.860 29.860 29.939 -0.079 RESID 86 (R): H 7.174 7.174 7.681 -0.507 RESID 87 (W): N 123.951 123.951 122.354 1.597 RESID 87 (W): HA 4.159 4.159 4.234 -0.075 RESID 87 (W): C 177.572 177.572 177.991 -0.419 RESID 87 (W): CA 60.924 60.924 60.090 0.834 RESID 87 (W): CB 29.246 29.246 29.464 -0.218 RESID 87 (W): H 7.981 7.981 8.298 -0.317 RESID 88 (L): N 116.707 116.707 117.359 -0.652 RESID 88 (L): HA 4.763 4.763 4.224 0.539 RESID 88 (L): C 178.008 178.008 178.885 -0.877 RESID 88 (L): CA 55.728 55.728 56.761 -1.033 RESID 88 (L): CB 42.196 42.196 41.654 0.542 RESID 88 (L): H 8.246 8.246 8.193 0.053 RESID 89 (K): N 117.240 117.240 117.862 -0.622 RESID 89 (K): HA 4.081 4.081 4.023 0.058 RESID 89 (K): C 178.385 178.385 178.016 0.369 RESID 89 (K): CA 58.911 58.911 58.727 0.184 RESID 89 (K): CB 32.304 32.304 32.441 -0.138 RESID 89 (K): H 7.309 7.309 7.712 -0.403 RESID 90 (T): N 106.446 106.446 108.175 -1.729 RESID 90 (T): HA 4.383 4.383 4.106 0.277 RESID 90 (T): C 173.919 173.919 175.008 -1.089 RESID 90 (T): CA 62.069 62.069 62.317 -0.248 RESID 90 (T): CB 70.133 70.133 69.693 0.440 RESID 90 (T): H 7.452 7.452 7.399 0.053 RESID 91 (R): N 121.616 121.616 120.248 1.368 RESID 91 (R): HA 4.405 4.405 4.404 0.001 RESID 91 (R): C 174.754 174.754 175.044 -0.290 RESID 91 (R): CA 54.833 54.833 53.678 1.155 RESID 91 (R): CB 33.885 33.885 32.209 1.676 RESID 91 (R): H 7.426 7.426 7.804 -0.378 RESID 92 (Q): N 118.161 118.161 120.123 -1.962 RESID 92 (Q): HA 4.708 4.708 4.330 0.378 RESID 92 (Q): C 176.437 176.437 174.864 1.573 RESID 92 (Q): CA 55.783 55.783 57.289 -1.506 RESID 92 (Q): CB 28.958 28.958 29.974 -1.016 RESID 92 (Q): H 8.526 8.526 8.636 -0.110 RESID 93 (V): N 109.557 109.557 111.500 -1.943 RESID 93 (V): HA 5.065 5.065 4.847 0.218 RESID 93 (V): C 174.806 174.806 175.098 -0.292 RESID 93 (V): CA 58.348 58.348 59.109 -0.761 RESID 93 (V): CB 35.308 35.308 34.576 0.732 RESID 93 (V): H 7.083 7.083 7.178 -0.095 RESID 94 (C): N 123.889 123.889 122.068 1.821 RESID 94 (C): HA 4.504 4.504 4.553 -0.049 RESID 94 (C): CA 56.860 56.860 61.229 -4.369 RESID 94 (C): CB 30.765 30.765 26.439 4.325 RESID 94 (C): H 9.020 9.020 9.251 -0.231 RESID 95 (P): HA 4.080 4.080 4.116 -0.036 RESID 95 (P): C 177.037 177.037 176.865 0.172 RESID 95 (P): CA 63.998 63.998 64.986 -0.987 RESID 95 (P): CB 31.662 31.662 30.811 0.851 RESID 96 (L): N 118.497 118.497 117.269 1.228 RESID 96 (L): HA 4.316 4.316 4.068 0.248 RESID 96 (L): C 177.797 177.797 178.103 -0.306 RESID 96 (L): CA 55.812 55.812 57.178 -1.366 RESID 96 (L): CB 43.074 43.074 41.389 1.685 RESID 96 (L): H 8.798 8.798 7.774 1.024 RESID 97 (D): N 114.958 114.958 117.679 -2.721 RESID 97 (D): HA 4.952 4.952 4.702 0.250 RESID 97 (D): C 175.946 175.946 176.164 -0.218 RESID 97 (D): CA 54.712 54.712 54.441 0.271 RESID 97 (D): CB 43.183 43.183 40.905 2.278 RESID 97 (D): H 7.396 7.396 8.043 -0.647 RESID 98 (N): N 115.407 115.407 115.365 0.042 RESID 98 (N): HA 4.424 4.424 4.545 -0.121 RESID 98 (N): C 173.934 173.934 173.972 -0.038 RESID 98 (N): CA 55.302 55.302 54.399 0.903 RESID 98 (N): CB 38.996 38.996 37.840 1.156 RESID 98 (N): H 8.332 8.332 8.279 0.053 RESID 99 (R): N 119.005 119.005 118.138 0.867 RESID 99 (R): HA 4.472 4.472 4.565 -0.093 RESID 99 (R): C 176.631 176.631 175.285 1.346 RESID 99 (R): CA 55.821 55.821 54.356 1.465 RESID 99 (R): CB 30.970 30.970 33.240 -2.270 RESID 99 (R): H 8.825 8.825 8.056 0.769 RESID 100 (E): N 122.676 122.676 123.952 -1.276 RESID 100 (E): HA 4.150 4.150 4.289 -0.139 RESID 100 (E): C 176.647 176.647 176.025 0.622 RESID 100 (E): CA 58.348 58.348 57.423 0.925 RESID 100 (E): CB 29.734 29.734 30.274 -0.540 RESID 100 (E): H 8.869 8.869 8.800 0.069 RESID 101 (W): N 126.288 126.288 130.255 -3.967 RESID 101 (W): HA 4.603 4.603 4.674 -0.071 RESID 101 (W): C 175.786 175.786 175.307 0.479 RESID 101 (W): CA 57.935 57.935 57.793 0.142 RESID 101 (W): CB 29.758 29.758 29.972 -0.214 RESID 101 (W): H 8.437 8.437 8.103 0.334 RESID 102 (E): N 127.912 127.912 124.522 3.390 RESID 102 (E): HA 4.272 4.272 4.313 -0.041 RESID 102 (E): C 174.791 174.791 174.799 -0.008 RESID 102 (E): CA 54.724 54.724 54.099 0.625 RESID 102 (E): CB 33.255 33.255 33.028 0.227 RESID 102 (E): H 7.319 7.319 7.737 -0.418 RESID 103 (F): N 122.445 122.445 122.684 -0.239 RESID 103 (F): HA 4.368 4.368 4.793 -0.425 RESID 103 (F): C 176.419 176.419 176.050 0.369 RESID 103 (F): CA 60.070 60.070 58.430 1.640 RESID 103 (F): CB 39.874 39.874 39.660 0.214 RESID 103 (F): H 8.827 8.827 8.739 0.088 RESID 104 (Q): N 122.896 122.896 126.823 -3.927 RESID 104 (Q): HA 4.286 4.286 4.357 -0.071 RESID 104 (Q): C 175.487 175.487 175.207 0.280 RESID 104 (Q): CA 56.270 56.270 57.532 -1.262 RESID 104 (Q): CB 30.546 30.546 30.225 0.321 RESID 104 (Q): H 9.119 9.119 9.008 0.111 RESID 105 (K): N 121.917 121.917 117.209 4.708 RESID 105 (K): HA 4.436 4.436 4.592 -0.156 RESID 105 (K): C 175.219 175.219 174.271 0.948 RESID 105 (K): CA 56.282 56.282 56.331 -0.049 RESID 105 (K): CB 33.804 33.804 35.284 -1.480 RESID 105 (K): H 8.308 8.308 7.930 0.378 RESID 106 (Y): N 121.451 121.451 120.616 0.835 RESID 106 (Y): HA 4.814 4.814 4.926 -0.112 RESID 106 (Y): C 176.017 176.017 175.502 0.515 RESID 106 (Y): CA 57.828 57.828 56.229 1.599 RESID 106 (Y): CB 39.606 39.606 40.414 -0.808 RESID 106 (Y): H 8.431 8.431 8.106 0.325 RESID 107 (G): N 110.965 110.965 109.351 1.614 RESID 107 (G): C 172.723 172.723 173.921 -1.198 RESID 107 (G): CA 45.282 45.282 45.037 0.245 RESID 107 (G): H 8.395 8.395 8.815 -0.420 N HA C CA CB H RESID 36 (D): -3.717 -0.193 -0.469 1.511 -0.171 -0.473 RESID 37 (I): 1.299 -0.301 0.071 1.257 0.943 -0.150 RESID 38 (V): 2.507 0.143 -1.355 -1.018 0.402 0.698 RESID 39 (V): 1.417 0.368 -0.796 -1.467 1.293 -0.281 RESID 40 (D): 2.870 -0.129 -0.934 -0.480 0.479 -0.092 RESID 41 (N): 1.026 0.044 1.893 0.497 -0.711 0.066 RESID 42 (C): 4.619 -0.273 1.516 0.197 3.328 -0.117 RESID 43 (A): 0.781 -0.430 -0.148 -0.176 0.635 0.670 RESID 44 (I): -1.555 0.077 -1.074 0.835 0.976 0.082 RESID 45 (C): 3.156 0.275 0.708 1.944 3.227 -0.029 RESID 46 (R): -4.813 -0.147 1.233 2.791 -1.492 0.521 RESID 47 (N): 5.022 0.014 1.796 -2.489 -2.724 0.949 RESID 48 (H): 2.697 0.092 1.139 0.832 -0.604 0.342 RESID 49 (I): 3.906 -0.353 ----- -1.845 0.426 0.565 RESID 50 (M): ----- -0.692 2.171 1.372 -0.739 ----- RESID 51 (D): -0.594 -0.110 1.828 -2.831 -0.413 -0.101 RESID 52 (L): -1.593 0.083 0.387 0.049 0.620 -0.007 RESID 53 (C): 2.853 -0.762 -1.258 -0.299 3.088 -0.001 RESID 54 (I): -3.264 0.306 -1.458 -1.411 1.901 -2.125 RESID 55 (E): 3.551 0.174 0.555 0.612 0.851 -0.846 RESID 56 (C): 7.106 -0.049 1.122 2.413 3.656 0.424 RESID 57 (Q): -2.464 -0.158 -0.107 0.583 1.395 0.040 RESID 58 (A): -1.794 0.040 -0.592 -0.616 0.544 -0.296 RESID 59 (N): -0.449 0.704 -0.438 -2.042 -0.289 -0.503 RESID 60 (Q): 1.858 0.235 2.265 0.983 1.404 0.065 RESID 61 (A): -5.441 0.076 1.344 1.117 -0.680 0.475 RESID 62 (S): -5.741 -0.005 0.527 0.114 1.114 -0.577 RESID 63 (A): -4.762 -0.263 1.430 0.119 -1.218 0.384 RESID 64 (T): -5.466 -0.163 1.247 0.255 -1.366 -0.086 RESID 65 (S): -1.522 0.003 -0.378 0.251 -0.194 -0.418 RESID 66 (E): 1.080 0.161 0.409 -1.815 0.209 -0.057 RESID 67 (E): 6.215 -0.463 -0.267 1.935 -1.216 0.177 RESID 68 (C): 3.257 -0.185 0.062 -0.526 0.639 -0.088 RESID 69 (T): 8.450 0.554 2.913 -0.808 0.974 -0.077 RESID 70 (V): 0.676 -0.432 1.407 2.744 -2.082 0.607 RESID 71 (A): 1.487 0.213 -1.026 0.235 1.073 0.331 RESID 72 (W): -1.738 0.102 0.201 1.387 0.891 0.347 RESID 73 (G): 2.251 ----- 2.736 0.834 ----- -0.499 RESID 74 (V): -1.431 -0.155 -0.779 0.476 0.315 0.181 RESID 75 (C): -1.834 -0.044 -0.216 -0.571 4.523 -0.715 RESID 76 (N): -4.367 0.155 0.096 1.413 0.018 0.077 RESID 77 (H): 0.443 -0.074 -0.327 2.960 -1.479 0.248 RESID 78 (A): -0.503 -0.472 -0.071 -1.820 -1.667 -0.601 RESID 79 (F): -6.304 -0.041 1.268 -1.326 1.968 -0.243 RESID 80 (H): -1.638 0.027 0.846 4.798 -0.954 0.060 RESID 81 (F): 2.994 0.104 2.207 -0.463 -0.402 1.106 RESID 82 (H): 1.554 0.218 0.410 -0.984 3.012 2.282 RESID 83 (C): 0.057 0.177 1.041 0.327 3.014 -1.578 RESID 84 (I): -1.391 0.444 -1.353 -3.670 0.467 -0.499 RESID 85 (S): 1.953 0.044 -0.517 0.393 -0.461 0.043 RESID 86 (R): -1.330 0.066 1.064 0.669 -0.079 -0.507 RESID 87 (W): 1.597 -0.075 -0.419 0.834 -0.218 -0.317 RESID 88 (L): -0.652 0.539 -0.877 -1.033 0.542 0.053 RESID 89 (K): -0.622 0.058 0.369 0.184 -0.138 -0.403 RESID 90 (T): -1.729 0.277 -1.089 -0.248 0.440 0.053 RESID 91 (R): 1.368 0.001 -0.290 1.155 1.676 -0.378 RESID 92 (Q): -1.962 0.378 1.573 -1.506 -1.016 -0.110 RESID 93 (V): -1.943 0.218 -0.292 -0.761 0.732 -0.095 RESID 94 (C): 1.821 -0.049 ----- -4.369 4.325 -0.231 RESID 95 (P): ----- -0.036 0.172 -0.987 0.851 ----- RESID 96 (L): 1.228 0.248 -0.306 -1.366 1.685 1.024 RESID 97 (D): -2.721 0.250 -0.218 0.271 2.278 -0.647 RESID 98 (N): 0.042 -0.121 -0.038 0.903 1.156 0.053 RESID 99 (R): 0.867 -0.093 1.346 1.465 -2.270 0.769 RESID 100 (E): -1.276 -0.139 0.622 0.925 -0.540 0.069 RESID 101 (W): -3.967 -0.071 0.479 0.142 -0.214 0.334 RESID 102 (E): 3.390 -0.041 -0.008 0.625 0.227 -0.418 RESID 103 (F): -0.239 -0.425 0.369 1.640 0.214 0.088 RESID 104 (Q): -3.927 -0.071 0.280 -1.262 0.321 0.111 RESID 105 (K): 4.708 -0.156 0.948 -0.049 -1.480 0.378 RESID 106 (Y): 0.835 -0.112 0.515 1.599 -0.808 0.325 RESID 107 (G): 1.614 ----- -1.198 0.245 ----- -0.420 DATA CS_STAT_INFO N RMS: 3.113 ppm Count: 71 Average Difference: -0.080 +/- 3.134 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 75 Average Difference: 0.005 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 71 Average Difference: -0.352 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.521 ppm Count: 73 Average Difference: -0.119 +/- 1.526 ppm DATA CS_STAT_INFO CB RMS: 1.573 ppm Count: 71 Average Difference: -0.439 +/- 1.522 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 71 Average Difference: 0.011 +/- 0.595 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 35 (W): N 118.681 118.681 122.706 -4.025 RESID 35 (W): HA 4.643 4.643 4.772 -0.129 RESID 35 (W): C 175.833 175.833 175.598 0.235 RESID 35 (W): CA 56.900 56.900 57.308 -0.408 RESID 35 (W): CB 29.375 29.375 29.973 -0.598 RESID 35 (W): H 7.831 7.831 8.207 -0.376 RESID 36 (D): N 121.178 121.178 118.931 2.247 RESID 36 (D): HA 4.574 4.574 4.775 -0.201 RESID 36 (D): C 175.821 175.821 174.672 1.149 RESID 36 (D): CA 54.622 54.622 53.515 1.107 RESID 36 (D): CB 41.150 41.150 43.057 -1.907 RESID 36 (D): H 8.111 8.111 8.231 -0.120 RESID 37 (I): N 120.177 120.177 116.888 3.289 RESID 37 (I): HA 4.156 4.156 4.415 -0.259 RESID 37 (I): C 175.817 175.817 174.892 0.925 RESID 37 (I): CA 61.638 61.638 60.228 1.410 RESID 37 (I): CB 39.034 39.034 37.865 1.169 RESID 37 (I): H 7.820 7.820 8.327 -0.507 RESID 38 (V): N 124.844 124.844 127.652 -2.808 RESID 38 (V): HA 4.160 4.160 4.378 -0.218 RESID 38 (V): C 176.102 176.102 175.848 0.254 RESID 38 (V): CA 62.055 62.055 60.783 1.272 RESID 38 (V): CB 32.764 32.764 35.664 -2.900 RESID 38 (V): H 8.203 8.203 8.317 -0.114 RESID 39 (V): N 123.813 123.813 127.139 -3.326 RESID 39 (V): HA 4.138 4.138 3.950 0.188 RESID 39 (V): C 174.919 174.919 175.108 -0.189 RESID 39 (V): CA 62.605 62.605 63.373 -0.768 RESID 39 (V): CB 32.825 32.825 30.541 2.284 RESID 39 (V): H 8.163 8.163 8.879 -0.716 RESID 40 (D): N 122.074 122.074 121.817 0.257 RESID 40 (D): HA 4.468 4.468 4.601 -0.133 RESID 40 (D): C 174.408 174.408 174.275 0.133 RESID 40 (D): CA 54.389 54.389 53.885 0.504 RESID 40 (D): CB 41.155 41.155 41.130 0.025 RESID 40 (D): H 8.154 8.154 8.744 -0.590 RESID 41 (N): N 115.983 115.983 115.612 0.371 RESID 41 (N): HA 4.762 4.762 4.707 0.055 RESID 41 (N): C 174.643 174.643 172.912 1.731 RESID 41 (N): CA 52.326 52.326 51.856 0.470 RESID 41 (N): CB 40.384 40.384 41.024 -0.640 RESID 41 (N): H 7.901 7.901 7.691 0.210 RESID 42 (C): N 123.612 123.612 119.380 4.232 RESID 42 (C): HA 4.286 4.286 4.567 -0.281 RESID 42 (C): C 176.756 176.756 175.057 1.699 RESID 42 (C): CA 58.800 58.800 58.790 0.010 RESID 42 (C): CB 30.773 30.773 27.280 3.493 RESID 42 (C): H 8.503 8.503 8.527 -0.024 RESID 43 (A): N 132.181 132.181 130.725 1.456 RESID 43 (A): HA 4.165 4.165 4.510 -0.345 RESID 43 (A): C 177.706 177.706 177.851 -0.145 RESID 43 (A): CA 53.643 53.643 53.813 -0.170 RESID 43 (A): CB 19.411 19.411 18.690 0.721 RESID 43 (A): H 9.493 9.493 8.900 0.593 RESID 44 (I): N 116.079 116.079 117.632 -1.553 RESID 44 (I): HA 3.796 3.796 3.665 0.131 RESID 44 (I): C 176.208 176.208 177.349 -1.141 RESID 44 (I): CA 64.532 64.532 63.428 1.104 RESID 44 (I): CB 39.092 39.092 38.151 0.941 RESID 44 (I): H 7.956 7.956 7.779 0.177 RESID 45 (C): N 116.456 116.456 112.839 3.617 RESID 45 (C): HA 5.024 5.024 4.589 0.435 RESID 45 (C): C 175.747 175.747 174.439 1.308 RESID 45 (C): CA 59.181 59.181 56.881 2.300 RESID 45 (C): CB 32.878 32.878 29.650 3.228 RESID 45 (C): H 7.818 7.818 7.909 -0.091 RESID 46 (R): N 117.125 117.125 121.002 -3.877 RESID 46 (R): HA 4.005 4.005 4.194 -0.189 RESID 46 (R): C 175.539 175.539 174.397 1.142 RESID 46 (R): CA 59.784 59.784 56.759 3.025 RESID 46 (R): CB 26.594 26.594 28.350 -1.756 RESID 46 (R): H 8.511 8.511 8.380 0.131 RESID 47 (N): N 121.377 121.377 115.133 6.244 RESID 47 (N): HA 5.012 5.012 5.001 0.011 RESID 47 (N): C 175.537 175.537 173.519 2.018 RESID 47 (N): CA 49.022 49.022 51.448 -2.426 RESID 47 (N): CB 39.015 39.015 41.627 -2.612 RESID 47 (N): H 8.720 8.720 7.672 1.048 RESID 48 (H): N 122.235 122.235 118.317 3.918 RESID 48 (H): HA 4.499 4.499 4.501 -0.002 RESID 48 (H): C 177.722 177.722 176.101 1.621 RESID 48 (H): CA 58.872 58.872 57.956 0.916 RESID 48 (H): CB 30.720 30.720 31.805 -1.085 RESID 48 (H): H 9.226 9.226 8.682 0.544 RESID 49 (I): N 126.643 126.643 122.213 4.430 RESID 49 (I): HA 3.400 3.400 3.674 -0.274 RESID 49 (I): CA 61.488 61.488 62.730 -1.242 RESID 49 (I): CB 38.971 38.971 38.821 0.150 RESID 49 (I): H 7.991 7.991 7.089 0.902 RESID 50 (M): HA 4.268 4.268 4.748 -0.480 RESID 50 (M): C 177.236 177.236 174.307 2.929 RESID 50 (M): CA 54.795 54.795 55.060 -0.265 RESID 50 (M): CB 31.357 31.357 33.171 -1.814 RESID 51 (D): N 121.143 121.143 123.727 -2.584 RESID 51 (D): HA 5.013 5.013 5.310 -0.297 RESID 51 (D): C 176.770 176.770 174.543 2.227 RESID 51 (D): CA 50.103 50.103 53.154 -3.050 RESID 51 (D): CB 43.285 43.285 43.677 -0.392 RESID 51 (D): H 7.854 7.854 8.154 -0.300 RESID 52 (L): N 119.501 119.501 121.420 -1.919 RESID 52 (L): HA 4.346 4.346 4.280 0.066 RESID 52 (L): C 177.049 177.049 176.323 0.726 RESID 52 (L): CA 55.431 55.431 55.489 -0.058 RESID 52 (L): CB 43.355 43.355 42.808 0.547 RESID 52 (L): H 8.484 8.484 8.570 -0.086 RESID 53 (C): N 120.790 120.790 117.790 3.000 RESID 53 (C): HA 3.846 3.846 4.561 -0.715 RESID 53 (C): C 175.247 175.247 176.687 -1.440 RESID 53 (C): CA 57.831 57.831 58.432 -0.601 RESID 53 (C): CB 31.644 31.644 28.451 3.193 RESID 53 (C): H 8.151 8.151 8.138 0.013 RESID 54 (I): N 116.790 116.790 120.705 -3.915 RESID 54 (I): HA 3.935 3.935 3.710 0.225 RESID 54 (I): C 176.615 176.615 177.830 -1.215 RESID 54 (I): CA 63.906 63.906 65.783 -1.877 RESID 54 (I): CB 39.034 39.034 37.434 1.600 RESID 54 (I): H 6.626 6.626 8.722 -2.096 RESID 55 (E): N 123.451 123.451 119.853 3.598 RESID 55 (E): HA 4.154 4.154 4.156 -0.002 RESID 55 (E): C 179.075 179.075 179.011 0.064 RESID 55 (E): CA 59.781 59.781 59.101 0.680 RESID 55 (E): CB 30.464 30.464 29.104 1.360 RESID 55 (E): H 7.642 7.642 8.538 -0.896 RESID 56 (C): N 124.445 124.445 117.983 6.462 RESID 56 (C): HA 3.988 3.988 4.122 -0.134 RESID 56 (C): C 178.290 178.290 177.240 1.050 RESID 56 (C): CA 64.978 64.978 62.461 2.517 RESID 56 (C): CB 29.652 29.652 25.617 4.035 RESID 56 (C): H 8.676 8.676 8.473 0.203 RESID 57 (Q): N 117.736 117.736 120.161 -2.425 RESID 57 (Q): HA 3.892 3.892 3.986 -0.094 RESID 57 (Q): C 177.428 177.428 177.419 0.009 RESID 57 (Q): CA 58.872 58.872 58.490 0.382 RESID 57 (Q): CB 28.828 28.828 28.066 0.762 RESID 57 (Q): H 8.419 8.419 8.527 -0.108 RESID 58 (A): N 119.578 119.578 121.414 -1.836 RESID 58 (A): HA 4.277 4.277 4.201 0.076 RESID 58 (A): C 178.087 178.087 178.880 -0.793 RESID 58 (A): CA 53.522 53.522 53.684 -0.161 RESID 58 (A): CB 19.017 19.017 18.517 0.500 RESID 58 (A): H 7.335 7.335 7.658 -0.323 RESID 59 (N): N 116.209 116.209 116.601 -0.392 RESID 59 (N): HA 4.818 4.818 4.539 0.279 RESID 59 (N): C 175.372 175.372 175.605 -0.233 RESID 59 (N): CA 52.658 52.658 54.514 -1.856 RESID 59 (N): CB 39.109 39.109 39.377 -0.268 RESID 59 (N): H 7.617 7.617 8.218 -0.601 RESID 60 (Q): N 120.078 120.078 116.629 3.449 RESID 60 (Q): HA 4.212 4.212 4.011 0.201 RESID 60 (Q): C 176.218 176.218 174.295 1.923 RESID 60 (Q): CA 57.310 57.310 56.140 1.170 RESID 60 (Q): CB 28.650 28.650 26.208 2.442 RESID 60 (Q): H 8.116 8.116 8.163 -0.047 RESID 61 (A): N 122.298 122.298 125.316 -3.018 RESID 61 (A): HA 4.318 4.318 4.205 0.113 RESID 61 (A): C 177.964 177.964 178.274 -0.310 RESID 61 (A): CA 53.440 53.440 52.251 1.189 RESID 61 (A): CB 18.652 18.652 19.857 -1.205 RESID 61 (A): H 8.345 8.345 8.252 0.093 RESID 62 (S): N 113.232 113.232 119.055 -5.823 RESID 62 (S): HA 4.454 4.454 4.060 0.394 RESID 62 (S): C 174.747 174.747 175.430 -0.683 RESID 62 (S): CA 58.197 58.197 61.022 -2.825 RESID 62 (S): CB 63.906 63.906 63.270 0.636 RESID 62 (S): H 8.011 8.011 8.820 -0.809 RESID 63 (A): N 125.573 125.573 124.271 1.302 RESID 63 (A): HA 4.183 4.183 4.382 -0.199 RESID 63 (A): C 178.091 178.091 177.192 0.899 RESID 63 (A): CA 53.006 53.006 52.846 0.160 RESID 63 (A): CB 18.756 18.756 19.426 -0.670 RESID 63 (A): H 8.323 8.323 8.051 0.272 RESID 64 (T): N 111.006 111.006 113.318 -2.312 RESID 64 (T): HA 4.495 4.495 4.537 -0.042 RESID 64 (T): C 175.346 175.346 173.409 1.937 RESID 64 (T): CA 61.903 61.903 62.240 -0.337 RESID 64 (T): CB 69.903 69.903 71.870 -1.966 RESID 64 (T): H 8.071 8.071 8.215 -0.144 RESID 65 (S): N 118.037 118.037 120.041 -2.004 RESID 65 (S): HA 4.524 4.524 4.525 -0.001 RESID 65 (S): C 175.131 175.131 174.737 0.394 RESID 65 (S): CA 59.795 59.795 59.565 0.230 RESID 65 (S): CB 63.833 63.833 63.969 -0.136 RESID 65 (S): H 8.328 8.328 8.630 -0.302 RESID 66 (E): N 121.505 121.505 120.831 0.674 RESID 66 (E): HA 4.314 4.314 4.128 0.186 RESID 66 (E): C 176.394 176.394 175.654 0.740 RESID 66 (E): CA 56.995 56.995 58.534 -1.539 RESID 66 (E): CB 30.310 30.310 29.908 0.402 RESID 66 (E): H 8.368 8.368 8.572 -0.204 RESID 67 (E): N 119.409 119.409 112.859 6.550 RESID 67 (E): HA 4.291 4.291 4.618 -0.327 RESID 67 (E): C 175.079 175.079 175.142 -0.063 RESID 67 (E): CA 56.480 56.480 54.486 1.994 RESID 67 (E): CB 29.931 29.931 31.586 -1.655 RESID 67 (E): H 8.074 8.074 7.885 0.189 RESID 68 (C): N 126.937 126.937 123.059 3.878 RESID 68 (C): HA 4.288 4.288 4.518 -0.230 RESID 68 (C): C 174.423 174.423 174.305 0.118 RESID 68 (C): CA 59.809 59.809 60.301 -0.492 RESID 68 (C): CB 28.670 28.670 28.441 0.229 RESID 68 (C): H 8.340 8.340 8.678 -0.338 RESID 69 (T): N 116.442 116.442 110.480 5.962 RESID 69 (T): HA 4.891 4.891 4.527 0.364 RESID 69 (T): C 175.561 175.561 172.838 2.723 RESID 69 (T): CA 60.817 60.817 61.185 -0.368 RESID 69 (T): CB 71.654 71.654 71.662 -0.008 RESID 69 (T): H 7.497 7.497 7.919 -0.422 RESID 70 (V): N 123.637 123.637 123.241 0.396 RESID 70 (V): HA 4.335 4.335 4.704 -0.369 RESID 70 (V): C 174.368 174.368 172.773 1.595 RESID 70 (V): CA 62.942 62.942 60.436 2.506 RESID 70 (V): CB 33.897 33.897 35.767 -1.870 RESID 70 (V): H 8.862 8.862 8.867 -0.005 RESID 71 (A): N 128.540 128.540 127.912 0.628 RESID 71 (A): HA 5.286 5.286 5.139 0.147 RESID 71 (A): C 174.520 174.520 175.530 -1.010 RESID 71 (A): CA 50.772 50.772 50.657 0.115 RESID 71 (A): CB 23.975 23.975 22.952 1.023 RESID 71 (A): H 9.247 9.247 8.936 0.311 RESID 72 (W): N 120.167 120.167 121.959 -1.792 RESID 72 (W): HA 5.420 5.420 5.346 0.074 RESID 72 (W): C 177.182 177.182 176.844 0.338 RESID 72 (W): CA 56.763 56.763 55.231 1.532 RESID 72 (W): CB 32.630 32.630 32.115 0.515 RESID 72 (W): H 9.065 9.065 8.908 0.157 RESID 73 (G): N 110.755 110.755 108.376 2.379 RESID 73 (G): C 177.914 177.914 175.026 2.888 RESID 73 (G): CA 44.167 44.167 43.313 0.854 RESID 73 (G): H 9.128 9.128 9.580 -0.452 RESID 74 (V): N 122.747 122.747 125.469 -2.722 RESID 74 (V): HA 3.836 3.836 3.650 0.186 RESID 74 (V): C 176.014 176.014 176.442 -0.428 RESID 74 (V): CA 64.993 64.993 65.260 -0.267 RESID 74 (V): CB 31.720 31.720 31.876 -0.156 RESID 74 (V): H 8.299 8.299 8.447 -0.148 RESID 75 (C): N 116.720 116.720 119.779 -3.059 RESID 75 (C): HA 4.295 4.295 4.373 -0.078 RESID 75 (C): C 174.359 174.359 175.303 -0.944 RESID 75 (C): CA 58.217 58.217 58.976 -0.759 RESID 75 (C): CB 29.701 29.701 25.273 4.428 RESID 75 (C): H 7.567 7.567 8.161 -0.594 RESID 76 (N): N 114.522 114.522 118.030 -3.508 RESID 76 (N): HA 4.434 4.434 4.292 0.142 RESID 76 (N): C 173.726 173.726 173.322 0.404 RESID 76 (N): CA 55.652 55.652 54.270 1.382 RESID 76 (N): CB 36.948 36.948 36.434 0.514 RESID 76 (N): H 8.060 8.060 8.081 -0.021 RESID 77 (H): N 117.754 117.754 116.609 1.145 RESID 77 (H): HA 4.717 4.717 4.748 -0.031 RESID 77 (H): C 172.650 172.650 173.175 -0.525 RESID 77 (H): CA 57.826 57.826 54.452 3.374 RESID 77 (H): CB 32.889 32.889 33.972 -1.083 RESID 77 (H): H 7.797 7.797 7.669 0.128 RESID 78 (A): N 122.889 122.889 123.189 -0.300 RESID 78 (A): HA 4.949 4.949 5.420 -0.471 RESID 78 (A): C 174.873 174.873 175.034 -0.161 RESID 78 (A): CA 49.529 49.529 51.354 -1.825 RESID 78 (A): CB 20.077 20.077 21.694 -1.617 RESID 78 (A): H 7.811 7.811 8.396 -0.585 RESID 79 (F): N 113.618 113.618 119.983 -6.365 RESID 79 (F): HA 4.699 4.699 4.708 -0.009 RESID 79 (F): C 176.138 176.138 174.801 1.337 RESID 79 (F): CA 55.349 55.349 56.571 -1.222 RESID 79 (F): CB 45.586 45.586 43.529 2.057 RESID 79 (F): H 8.377 8.377 8.711 -0.334 RESID 80 (H): N 118.823 118.823 120.266 -1.443 RESID 80 (H): HA 4.829 4.829 4.838 -0.009 RESID 80 (H): C 177.268 177.268 176.413 0.855 RESID 80 (H): CA 60.949 60.949 56.076 4.873 RESID 80 (H): CB 29.735 29.735 30.747 -1.012 RESID 80 (H): H 8.429 8.429 8.342 0.087 RESID 81 (F): N 129.040 129.040 126.284 2.756 RESID 81 (F): HA 4.339 4.339 4.216 0.123 RESID 81 (F): C 178.911 178.911 176.823 2.088 RESID 81 (F): CA 61.838 61.838 61.950 -0.112 RESID 81 (F): CB 39.056 39.056 39.377 -0.321 RESID 81 (F): H 9.881 9.881 8.765 1.116 RESID 82 (H): N 120.611 120.611 119.291 1.320 RESID 82 (H): HA 4.286 4.286 3.874 0.412 RESID 82 (H): C 177.694 177.694 176.577 1.117 RESID 82 (H): CA 58.904 58.904 59.889 -0.985 RESID 82 (H): CB 32.833 32.833 30.093 2.740 RESID 82 (H): H 10.457 10.457 8.185 2.272 RESID 83 (C): N 117.628 117.628 117.183 0.445 RESID 83 (C): HA 4.154 4.154 4.043 0.111 RESID 83 (C): C 177.768 177.768 176.767 1.001 RESID 83 (C): CA 62.968 62.968 62.487 0.481 RESID 83 (C): CB 28.904 28.904 26.042 2.862 RESID 83 (C): H 6.933 6.933 8.369 -1.436 RESID 84 (I): N 119.139 119.139 120.729 -1.590 RESID 84 (I): HA 3.842 3.842 3.420 0.422 RESID 84 (I): C 175.705 175.705 177.076 -1.371 RESID 84 (I): CA 59.877 59.877 63.592 -3.715 RESID 84 (I): CB 38.077 38.077 37.639 0.438 RESID 84 (I): H 8.290 8.290 8.805 -0.515 RESID 85 (S): N 118.224 118.224 116.283 1.941 RESID 85 (S): HA 3.995 3.995 3.988 0.007 RESID 85 (S): C 176.097 176.097 176.625 -0.528 RESID 85 (S): CA 62.841 62.841 62.494 0.347 RESID 85 (S): CB 62.009 62.009 62.456 -0.447 RESID 85 (S): H 8.157 8.157 8.088 0.069 RESID 86 (R): N 120.496 120.496 121.749 -1.253 RESID 86 (R): HA 4.024 4.024 3.979 0.045 RESID 86 (R): C 179.382 179.382 178.358 1.024 RESID 86 (R): CA 59.865 59.865 59.197 0.668 RESID 86 (R): CB 29.860 29.860 30.030 -0.170 RESID 86 (R): H 7.174 7.174 7.514 -0.340 RESID 87 (W): N 123.951 123.951 122.319 1.632 RESID 87 (W): HA 4.159 4.159 4.217 -0.058 RESID 87 (W): C 177.572 177.572 178.036 -0.464 RESID 87 (W): CA 60.924 60.924 60.180 0.744 RESID 87 (W): CB 29.246 29.246 29.462 -0.216 RESID 87 (W): H 7.981 7.981 8.402 -0.421 RESID 88 (L): N 116.707 116.707 116.751 -0.044 RESID 88 (L): HA 4.763 4.763 4.246 0.517 RESID 88 (L): C 178.008 178.008 178.804 -0.796 RESID 88 (L): CA 55.728 55.728 56.668 -0.940 RESID 88 (L): CB 42.196 42.196 41.727 0.469 RESID 88 (L): H 8.246 8.246 8.182 0.064 RESID 89 (K): N 117.240 117.240 117.501 -0.261 RESID 89 (K): HA 4.081 4.081 4.042 0.039 RESID 89 (K): C 178.385 178.385 177.771 0.614 RESID 89 (K): CA 58.911 58.911 58.761 0.150 RESID 89 (K): CB 32.304 32.304 32.511 -0.207 RESID 89 (K): H 7.309 7.309 7.724 -0.415 RESID 90 (T): N 106.446 106.446 107.934 -1.488 RESID 90 (T): HA 4.383 4.383 4.204 0.179 RESID 90 (T): C 173.919 173.919 174.575 -0.656 RESID 90 (T): CA 62.069 62.069 62.463 -0.394 RESID 90 (T): CB 70.133 70.133 69.892 0.241 RESID 90 (T): H 7.452 7.452 7.406 0.046 RESID 91 (R): N 121.616 121.616 119.795 1.821 RESID 91 (R): HA 4.405 4.405 4.399 0.006 RESID 91 (R): C 174.754 174.754 174.925 -0.171 RESID 91 (R): CA 54.833 54.833 54.135 0.698 RESID 91 (R): CB 33.885 33.885 32.025 1.860 RESID 91 (R): H 7.426 7.426 7.636 -0.210 RESID 92 (Q): N 118.161 118.161 118.575 -0.414 RESID 92 (Q): HA 4.708 4.708 4.397 0.311 RESID 92 (Q): C 176.437 176.437 174.865 1.572 RESID 92 (Q): CA 55.783 55.783 56.293 -0.510 RESID 92 (Q): CB 28.958 28.958 29.224 -0.266 RESID 92 (Q): H 8.526 8.526 8.657 -0.131 RESID 93 (V): N 109.557 109.557 112.035 -2.478 RESID 93 (V): HA 5.065 5.065 5.060 0.005 RESID 93 (V): C 174.806 174.806 175.226 -0.420 RESID 93 (V): CA 58.348 58.348 59.133 -0.785 RESID 93 (V): CB 35.308 35.308 35.003 0.305 RESID 93 (V): H 7.083 7.083 7.149 -0.066 RESID 94 (C): N 123.889 123.889 122.146 1.743 RESID 94 (C): HA 4.504 4.504 4.552 -0.048 RESID 94 (C): CA 56.860 56.860 61.227 -4.367 RESID 94 (C): CB 30.765 30.765 26.477 4.288 RESID 94 (C): H 9.020 9.020 9.278 -0.258 RESID 95 (P): HA 4.080 4.080 4.234 -0.154 RESID 95 (P): C 177.037 177.037 176.859 0.178 RESID 95 (P): CA 63.998 63.998 65.382 -1.384 RESID 95 (P): CB 31.662 31.662 31.050 0.612 RESID 96 (L): N 118.497 118.497 117.907 0.590 RESID 96 (L): HA 4.316 4.316 4.166 0.150 RESID 96 (L): C 177.797 177.797 177.864 -0.067 RESID 96 (L): CA 55.812 55.812 57.239 -1.427 RESID 96 (L): CB 43.074 43.074 41.478 1.596 RESID 96 (L): H 8.798 8.798 7.875 0.923 RESID 97 (D): N 114.958 114.958 116.146 -1.188 RESID 97 (D): HA 4.952 4.952 4.724 0.228 RESID 97 (D): C 175.946 175.946 176.668 -0.722 RESID 97 (D): CA 54.712 54.712 54.339 0.373 RESID 97 (D): CB 43.183 43.183 41.387 1.796 RESID 97 (D): H 7.396 7.396 8.429 -1.033 RESID 98 (N): N 115.407 115.407 115.523 -0.116 RESID 98 (N): HA 4.424 4.424 4.509 -0.085 RESID 98 (N): C 173.934 173.934 174.144 -0.210 RESID 98 (N): CA 55.302 55.302 54.511 0.791 RESID 98 (N): CB 38.996 38.996 37.622 1.374 RESID 98 (N): H 8.332 8.332 8.354 -0.022 RESID 99 (R): N 119.005 119.005 119.130 -0.125 RESID 99 (R): HA 4.472 4.472 4.680 -0.208 RESID 99 (R): C 176.631 176.631 174.877 1.754 RESID 99 (R): CA 55.821 55.821 54.238 1.583 RESID 99 (R): CB 30.970 30.970 32.626 -1.656 RESID 99 (R): H 8.825 8.825 7.862 0.963 RESID 100 (E): N 122.676 122.676 123.859 -1.183 RESID 100 (E): HA 4.150 4.150 4.349 -0.199 RESID 100 (E): C 176.647 176.647 175.647 1.000 RESID 100 (E): CA 58.348 58.348 57.538 0.810 RESID 100 (E): CB 29.734 29.734 29.876 -0.142 RESID 100 (E): H 8.869 8.869 8.685 0.184 RESID 101 (W): N 126.288 126.288 130.301 -4.013 RESID 101 (W): HA 4.603 4.603 4.697 -0.094 RESID 101 (W): C 175.786 175.786 175.345 0.441 RESID 101 (W): CA 57.935 57.935 57.658 0.277 RESID 101 (W): CB 29.758 29.758 30.346 -0.588 RESID 101 (W): H 8.437 8.437 7.828 0.609 RESID 102 (E): N 127.912 127.912 123.602 4.310 RESID 102 (E): HA 4.272 4.272 4.323 -0.051 RESID 102 (E): C 174.791 174.791 174.098 0.693 RESID 102 (E): CA 54.724 54.724 54.149 0.575 RESID 102 (E): CB 33.255 33.255 33.509 -0.254 RESID 102 (E): H 7.319 7.319 7.482 -0.163 RESID 103 (F): N 122.445 122.445 122.935 -0.490 RESID 103 (F): HA 4.368 4.368 4.781 -0.413 RESID 103 (F): C 176.419 176.419 176.395 0.024 RESID 103 (F): CA 60.070 60.070 58.700 1.370 RESID 103 (F): CB 39.874 39.874 39.041 0.833 RESID 103 (F): H 8.827 8.827 8.820 0.007 RESID 104 (Q): N 122.896 122.896 127.501 -4.605 RESID 104 (Q): HA 4.286 4.286 4.215 0.071 RESID 104 (Q): C 175.487 175.487 175.845 -0.358 RESID 104 (Q): CA 56.270 56.270 57.963 -1.693 RESID 104 (Q): CB 30.546 30.546 30.042 0.504 RESID 104 (Q): H 9.119 9.119 9.139 -0.020 RESID 105 (K): N 121.917 121.917 112.014 9.903 RESID 105 (K): HA 4.436 4.436 4.562 -0.126 RESID 105 (K): C 175.219 175.219 174.209 1.010 RESID 105 (K): CA 56.282 56.282 55.956 0.326 RESID 105 (K): CB 33.804 33.804 33.520 0.284 RESID 105 (K): H 8.308 8.308 7.699 0.609 RESID 106 (Y): N 121.451 121.451 117.690 3.761 RESID 106 (Y): HA 4.814 4.814 4.966 -0.152 RESID 106 (Y): C 176.017 176.017 174.959 1.058 RESID 106 (Y): CA 57.828 57.828 56.565 1.263 RESID 106 (Y): CB 39.606 39.606 41.398 -1.792 RESID 106 (Y): H 8.431 8.431 7.955 0.476 RESID 107 (G): N 110.965 110.965 109.475 1.490 RESID 107 (G): C 172.723 172.723 173.737 -1.014 RESID 107 (G): CA 45.282 45.282 44.539 0.743 RESID 107 (G): H 8.395 8.395 8.280 0.115 N HA C CA CB H RESID 36 (D): 2.247 -0.201 1.149 1.107 -1.907 -0.120 RESID 37 (I): 3.289 -0.259 0.925 1.410 1.169 -0.507 RESID 38 (V): -2.808 -0.218 0.254 1.272 -2.900 -0.114 RESID 39 (V): -3.326 0.188 -0.189 -0.768 2.284 -0.716 RESID 40 (D): 0.257 -0.133 0.133 0.504 0.025 -0.590 RESID 41 (N): 0.371 0.055 1.731 0.470 -0.640 0.210 RESID 42 (C): 4.232 -0.281 1.699 0.010 3.493 -0.024 RESID 43 (A): 1.456 -0.345 -0.145 -0.170 0.721 0.593 RESID 44 (I): -1.553 0.131 -1.141 1.104 0.941 0.177 RESID 45 (C): 3.617 0.435 1.308 2.300 3.228 -0.091 RESID 46 (R): -3.877 -0.189 1.142 3.025 -1.756 0.131 RESID 47 (N): 6.244 0.011 2.018 -2.426 -2.612 1.048 RESID 48 (H): 3.918 -0.002 1.621 0.916 -1.085 0.544 RESID 49 (I): 4.430 -0.274 ----- -1.242 0.150 0.902 RESID 50 (M): ----- -0.480 2.929 -0.265 -1.814 ----- RESID 51 (D): -2.584 -0.297 2.227 -3.050 -0.392 -0.300 RESID 52 (L): -1.919 0.066 0.726 -0.058 0.547 -0.086 RESID 53 (C): 3.000 -0.715 -1.440 -0.601 3.193 0.013 RESID 54 (I): -3.915 0.225 -1.215 -1.877 1.600 -2.096 RESID 55 (E): 3.598 -0.002 0.064 0.680 1.360 -0.896 RESID 56 (C): 6.462 -0.134 1.050 2.517 4.035 0.203 RESID 57 (Q): -2.425 -0.094 0.009 0.382 0.762 -0.108 RESID 58 (A): -1.836 0.076 -0.793 -0.161 0.500 -0.323 RESID 59 (N): -0.392 0.279 -0.233 -1.856 -0.268 -0.601 RESID 60 (Q): 3.449 0.201 1.923 1.170 2.442 -0.047 RESID 61 (A): -3.018 0.113 -0.310 1.189 -1.205 0.093 RESID 62 (S): -5.823 0.394 -0.683 -2.825 0.636 -0.809 RESID 63 (A): 1.302 -0.199 0.899 0.160 -0.670 0.272 RESID 64 (T): -2.312 -0.042 1.937 -0.337 -1.966 -0.144 RESID 65 (S): -2.004 -0.001 0.394 0.230 -0.136 -0.302 RESID 66 (E): 0.674 0.186 0.740 -1.539 0.402 -0.204 RESID 67 (E): 6.550 -0.327 -0.063 1.994 -1.655 0.189 RESID 68 (C): 3.878 -0.230 0.118 -0.492 0.229 -0.338 RESID 69 (T): 5.962 0.364 2.723 -0.368 -0.008 -0.422 RESID 70 (V): 0.396 -0.369 1.595 2.506 -1.870 -0.005 RESID 71 (A): 0.628 0.147 -1.010 0.115 1.023 0.311 RESID 72 (W): -1.792 0.074 0.338 1.532 0.515 0.157 RESID 73 (G): 2.379 ----- 2.888 0.854 ----- -0.452 RESID 74 (V): -2.722 0.186 -0.428 -0.267 -0.156 -0.148 RESID 75 (C): -3.059 -0.078 -0.944 -0.759 4.428 -0.594 RESID 76 (N): -3.508 0.142 0.404 1.382 0.514 -0.021 RESID 77 (H): 1.145 -0.031 -0.525 3.374 -1.083 0.128 RESID 78 (A): -0.300 -0.471 -0.161 -1.825 -1.617 -0.585 RESID 79 (F): -6.365 -0.009 1.337 -1.222 2.057 -0.334 RESID 80 (H): -1.443 -0.009 0.855 4.873 -1.012 0.087 RESID 81 (F): 2.756 0.123 2.088 -0.112 -0.321 1.116 RESID 82 (H): 1.320 0.412 1.117 -0.985 2.740 2.272 RESID 83 (C): 0.445 0.111 1.001 0.481 2.862 -1.436 RESID 84 (I): -1.590 0.422 -1.371 -3.715 0.438 -0.515 RESID 85 (S): 1.941 0.007 -0.528 0.347 -0.447 0.069 RESID 86 (R): -1.253 0.045 1.024 0.668 -0.170 -0.340 RESID 87 (W): 1.632 -0.058 -0.464 0.744 -0.216 -0.421 RESID 88 (L): -0.044 0.517 -0.796 -0.940 0.469 0.064 RESID 89 (K): -0.261 0.039 0.614 0.150 -0.207 -0.415 RESID 90 (T): -1.488 0.179 -0.656 -0.394 0.241 0.046 RESID 91 (R): 1.821 0.006 -0.171 0.698 1.860 -0.210 RESID 92 (Q): -0.414 0.311 1.572 -0.510 -0.266 -0.131 RESID 93 (V): -2.478 0.005 -0.420 -0.785 0.305 -0.066 RESID 94 (C): 1.743 -0.048 ----- -4.367 4.288 -0.258 RESID 95 (P): ----- -0.154 0.178 -1.384 0.612 ----- RESID 96 (L): 0.590 0.150 -0.067 -1.427 1.596 0.923 RESID 97 (D): -1.188 0.228 -0.722 0.373 1.796 -1.033 RESID 98 (N): -0.116 -0.085 -0.210 0.791 1.374 -0.022 RESID 99 (R): -0.125 -0.208 1.754 1.583 -1.656 0.963 RESID 100 (E): -1.183 -0.199 1.000 0.810 -0.142 0.184 RESID 101 (W): -4.013 -0.094 0.441 0.277 -0.588 0.609 RESID 102 (E): 4.310 -0.051 0.693 0.575 -0.254 -0.163 RESID 103 (F): -0.490 -0.413 0.024 1.370 0.833 0.007 RESID 104 (Q): -4.605 0.071 -0.358 -1.693 0.504 -0.020 RESID 105 (K): 9.903 -0.126 1.010 0.326 0.284 0.609 RESID 106 (Y): 3.761 -0.152 1.058 1.263 -1.792 0.476 RESID 107 (G): 1.490 ----- -1.014 0.743 ----- 0.115 DATA CS_STAT_INFO N RMS: 3.197 ppm Count: 71 Average Difference: -0.295 +/- 3.206 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 75 Average Difference: 0.022 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.154 ppm Count: 71 Average Difference: -0.463 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 1.553 ppm Count: 73 Average Difference: -0.102 +/- 1.561 ppm DATA CS_STAT_INFO CB RMS: 1.649 ppm Count: 71 Average Difference: -0.353 +/- 1.622 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 71 Average Difference: 0.055 +/- 0.600 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 35 (W): N 118.681 118.681 124.247 -5.566 RESID 35 (W): HA 4.643 4.643 4.809 -0.166 RESID 35 (W): C 175.833 175.833 173.749 2.084 RESID 35 (W): CA 56.900 56.900 56.922 -0.022 RESID 35 (W): CB 29.375 29.375 30.631 -1.256 RESID 35 (W): H 7.831 7.831 8.517 -0.686 RESID 36 (D): N 121.178 121.178 124.220 -3.042 RESID 36 (D): HA 4.574 4.574 4.912 -0.338 RESID 36 (D): C 175.821 175.821 175.045 0.776 RESID 36 (D): CA 54.622 54.622 53.014 1.608 RESID 36 (D): CB 41.150 41.150 43.891 -2.741 RESID 36 (D): H 8.111 8.111 7.677 0.434 RESID 37 (I): N 120.177 120.177 113.770 6.407 RESID 37 (I): HA 4.156 4.156 4.349 -0.193 RESID 37 (I): C 175.817 175.817 175.773 0.044 RESID 37 (I): CA 61.638 61.638 61.111 0.527 RESID 37 (I): CB 39.034 39.034 37.758 1.276 RESID 37 (I): H 7.820 7.820 7.968 -0.148 RESID 38 (V): N 124.844 124.844 122.918 1.926 RESID 38 (V): HA 4.160 4.160 4.061 0.099 RESID 38 (V): C 176.102 176.102 176.857 -0.755 RESID 38 (V): CA 62.055 62.055 62.419 -0.364 RESID 38 (V): CB 32.764 32.764 32.418 0.346 RESID 38 (V): H 8.203 8.203 7.637 0.566 RESID 39 (V): N 123.813 123.813 119.567 4.246 RESID 39 (V): HA 4.138 4.138 3.969 0.169 RESID 39 (V): C 174.919 174.919 175.719 -0.800 RESID 39 (V): CA 62.605 62.605 62.421 0.184 RESID 39 (V): CB 32.825 32.825 32.156 0.669 RESID 39 (V): H 8.163 8.163 8.517 -0.354 RESID 40 (D): N 122.074 122.074 115.607 6.467 RESID 40 (D): HA 4.468 4.468 4.444 0.024 RESID 40 (D): C 174.408 174.408 174.897 -0.489 RESID 40 (D): CA 54.389 54.389 52.879 1.510 RESID 40 (D): CB 41.155 41.155 40.509 0.646 RESID 40 (D): H 8.154 8.154 8.077 0.077 RESID 41 (N): N 115.983 115.983 117.580 -1.597 RESID 41 (N): HA 4.762 4.762 4.833 -0.071 RESID 41 (N): C 174.643 174.643 173.633 1.010 RESID 41 (N): CA 52.326 52.326 52.681 -0.355 RESID 41 (N): CB 40.384 40.384 41.235 -0.851 RESID 41 (N): H 7.901 7.901 7.197 0.704 RESID 42 (C): N 123.612 123.612 125.712 -2.100 RESID 42 (C): HA 4.286 4.286 4.591 -0.305 RESID 42 (C): C 176.756 176.756 175.206 1.550 RESID 42 (C): CA 58.800 58.800 58.459 0.341 RESID 42 (C): CB 30.773 30.773 26.479 4.294 RESID 42 (C): H 8.503 8.503 8.816 -0.313 RESID 43 (A): N 132.181 132.181 132.177 0.004 RESID 43 (A): HA 4.165 4.165 4.297 -0.132 RESID 43 (A): C 177.706 177.706 177.857 -0.151 RESID 43 (A): CA 53.643 53.643 53.838 -0.195 RESID 43 (A): CB 19.411 19.411 18.453 0.958 RESID 43 (A): H 9.493 9.493 8.954 0.539 RESID 44 (I): N 116.079 116.079 116.701 -0.622 RESID 44 (I): HA 3.796 3.796 3.611 0.185 RESID 44 (I): C 176.208 176.208 176.856 -0.648 RESID 44 (I): CA 64.532 64.532 64.181 0.351 RESID 44 (I): CB 39.092 39.092 38.127 0.965 RESID 44 (I): H 7.956 7.956 7.809 0.147 RESID 45 (C): N 116.456 116.456 113.090 3.366 RESID 45 (C): HA 5.024 5.024 4.565 0.459 RESID 45 (C): C 175.747 175.747 174.991 0.756 RESID 45 (C): CA 59.181 59.181 57.454 1.727 RESID 45 (C): CB 32.878 32.878 29.526 3.352 RESID 45 (C): H 7.818 7.818 7.625 0.193 RESID 46 (R): N 117.125 117.125 121.590 -4.465 RESID 46 (R): HA 4.005 4.005 4.079 -0.074 RESID 46 (R): C 175.539 175.539 174.266 1.273 RESID 46 (R): CA 59.784 59.784 56.957 2.827 RESID 46 (R): CB 26.594 26.594 27.793 -1.199 RESID 46 (R): H 8.511 8.511 8.293 0.218 RESID 47 (N): N 121.377 121.377 115.369 6.008 RESID 47 (N): HA 5.012 5.012 4.992 0.020 RESID 47 (N): C 175.537 175.537 173.367 2.170 RESID 47 (N): CA 49.022 49.022 51.739 -2.717 RESID 47 (N): CB 39.015 39.015 41.921 -2.906 RESID 47 (N): H 8.720 8.720 7.900 0.820 RESID 48 (H): N 122.235 122.235 119.321 2.914 RESID 48 (H): HA 4.499 4.499 4.505 -0.006 RESID 48 (H): C 177.722 177.722 176.308 1.414 RESID 48 (H): CA 58.872 58.872 58.460 0.412 RESID 48 (H): CB 30.720 30.720 31.148 -0.428 RESID 48 (H): H 9.226 9.226 8.653 0.573 RESID 49 (I): N 126.643 126.643 123.838 2.805 RESID 49 (I): HA 3.400 3.400 3.575 -0.175 RESID 49 (I): CA 61.488 61.488 63.521 -2.033 RESID 49 (I): CB 38.971 38.971 38.733 0.239 RESID 49 (I): H 7.991 7.991 7.787 0.204 RESID 50 (M): HA 4.268 4.268 4.706 -0.438 RESID 50 (M): C 177.236 177.236 174.363 2.873 RESID 50 (M): CA 54.795 54.795 55.005 -0.210 RESID 50 (M): CB 31.357 31.357 32.811 -1.454 RESID 51 (D): N 121.143 121.143 123.385 -2.242 RESID 51 (D): HA 5.013 5.013 5.384 -0.371 RESID 51 (D): C 176.770 176.770 174.661 2.109 RESID 51 (D): CA 50.103 50.103 52.526 -2.422 RESID 51 (D): CB 43.285 43.285 44.439 -1.154 RESID 51 (D): H 7.854 7.854 8.237 -0.383 RESID 52 (L): N 119.501 119.501 121.090 -1.589 RESID 52 (L): HA 4.346 4.346 4.255 0.091 RESID 52 (L): C 177.049 177.049 176.120 0.929 RESID 52 (L): CA 55.431 55.431 55.639 -0.208 RESID 52 (L): CB 43.355 43.355 42.852 0.502 RESID 52 (L): H 8.484 8.484 8.591 -0.107 RESID 53 (C): N 120.790 120.790 117.149 3.641 RESID 53 (C): HA 3.846 3.846 4.624 -0.778 RESID 53 (C): C 175.247 175.247 176.493 -1.246 RESID 53 (C): CA 57.831 57.831 58.136 -0.305 RESID 53 (C): CB 31.644 31.644 28.487 3.157 RESID 53 (C): H 8.151 8.151 8.217 -0.066 RESID 54 (I): N 116.790 116.790 120.828 -4.038 RESID 54 (I): HA 3.935 3.935 3.785 0.150 RESID 54 (I): C 176.615 176.615 177.546 -0.931 RESID 54 (I): CA 63.906 63.906 64.540 -0.634 RESID 54 (I): CB 39.034 39.034 37.254 1.780 RESID 54 (I): H 6.626 6.626 8.321 -1.695 RESID 55 (E): N 123.451 123.451 119.808 3.643 RESID 55 (E): HA 4.154 4.154 4.267 -0.113 RESID 55 (E): C 179.075 179.075 178.567 0.508 RESID 55 (E): CA 59.781 59.781 58.545 1.236 RESID 55 (E): CB 30.464 30.464 29.367 1.097 RESID 55 (E): H 7.642 7.642 8.542 -0.900 RESID 56 (C): N 124.445 124.445 117.295 7.150 RESID 56 (C): HA 3.988 3.988 4.087 -0.099 RESID 56 (C): C 178.290 178.290 176.950 1.340 RESID 56 (C): CA 64.978 64.978 62.811 2.167 RESID 56 (C): CB 29.652 29.652 26.029 3.623 RESID 56 (C): H 8.676 8.676 8.339 0.337 RESID 57 (Q): N 117.736 117.736 120.227 -2.491 RESID 57 (Q): HA 3.892 3.892 4.012 -0.120 RESID 57 (Q): C 177.428 177.428 177.538 -0.110 RESID 57 (Q): CA 58.872 58.872 58.390 0.482 RESID 57 (Q): CB 28.828 28.828 27.282 1.546 RESID 57 (Q): H 8.419 8.419 8.193 0.227 RESID 58 (A): N 119.578 119.578 120.927 -1.349 RESID 58 (A): HA 4.277 4.277 4.265 0.012 RESID 58 (A): C 178.087 178.087 178.999 -0.912 RESID 58 (A): CA 53.522 53.522 53.046 0.476 RESID 58 (A): CB 19.017 19.017 19.196 -0.179 RESID 58 (A): H 7.335 7.335 7.661 -0.326 RESID 59 (N): N 116.209 116.209 116.578 -0.369 RESID 59 (N): HA 4.818 4.818 4.589 0.229 RESID 59 (N): C 175.372 175.372 176.578 -1.206 RESID 59 (N): CA 52.658 52.658 55.366 -2.708 RESID 59 (N): CB 39.109 39.109 39.389 -0.280 RESID 59 (N): H 7.617 7.617 8.215 -0.598 RESID 60 (Q): N 120.078 120.078 114.305 5.773 RESID 60 (Q): HA 4.212 4.212 3.867 0.345 RESID 60 (Q): C 176.218 176.218 176.194 0.024 RESID 60 (Q): CA 57.310 57.310 58.066 -0.756 RESID 60 (Q): CB 28.650 28.650 27.812 0.838 RESID 60 (Q): H 8.116 8.116 8.441 -0.325 RESID 61 (A): N 122.298 122.298 121.318 0.980 RESID 61 (A): HA 4.318 4.318 3.833 0.485 RESID 61 (A): C 177.964 177.964 177.643 0.321 RESID 61 (A): CA 53.440 53.440 53.860 -0.420 RESID 61 (A): CB 18.652 18.652 18.198 0.454 RESID 61 (A): H 8.345 8.345 7.475 0.870 RESID 62 (S): N 113.232 113.232 112.779 0.453 RESID 62 (S): HA 4.454 4.454 4.137 0.317 RESID 62 (S): C 174.747 174.747 175.534 -0.787 RESID 62 (S): CA 58.197 58.197 59.591 -1.394 RESID 62 (S): CB 63.906 63.906 63.188 0.717 RESID 62 (S): H 8.011 8.011 7.843 0.168 RESID 63 (A): N 125.573 125.573 122.825 2.748 RESID 63 (A): HA 4.183 4.183 3.890 0.292 RESID 63 (A): C 178.091 178.091 177.014 1.077 RESID 63 (A): CA 53.006 53.006 53.992 -0.986 RESID 63 (A): CB 18.756 18.756 17.266 1.490 RESID 63 (A): H 8.323 8.323 7.912 0.411 RESID 64 (T): N 111.006 111.006 116.243 -5.237 RESID 64 (T): HA 4.495 4.495 4.522 -0.028 RESID 64 (T): C 175.346 175.346 174.663 0.683 RESID 64 (T): CA 61.903 61.903 62.215 -0.312 RESID 64 (T): CB 69.903 69.903 69.785 0.118 RESID 64 (T): H 8.071 8.071 7.760 0.311 RESID 65 (S): N 118.037 118.037 121.542 -3.505 RESID 65 (S): HA 4.524 4.524 4.561 -0.037 RESID 65 (S): C 175.131 175.131 175.075 0.056 RESID 65 (S): CA 59.795 59.795 59.235 0.560 RESID 65 (S): CB 63.833 63.833 63.858 -0.025 RESID 65 (S): H 8.328 8.328 8.805 -0.477 RESID 66 (E): N 121.505 121.505 120.501 1.004 RESID 66 (E): HA 4.314 4.314 4.228 0.086 RESID 66 (E): C 176.394 176.394 175.860 0.534 RESID 66 (E): CA 56.995 56.995 58.374 -1.379 RESID 66 (E): CB 30.310 30.310 30.290 0.020 RESID 66 (E): H 8.368 8.368 8.376 -0.008 RESID 67 (E): N 119.409 119.409 113.554 5.855 RESID 67 (E): HA 4.291 4.291 4.611 -0.320 RESID 67 (E): C 175.079 175.079 174.514 0.565 RESID 67 (E): CA 56.480 56.480 54.708 1.772 RESID 67 (E): CB 29.931 29.931 31.170 -1.239 RESID 67 (E): H 8.074 8.074 7.862 0.212 RESID 68 (C): N 126.937 126.937 123.426 3.511 RESID 68 (C): HA 4.288 4.288 4.480 -0.192 RESID 68 (C): C 174.423 174.423 174.212 0.211 RESID 68 (C): CA 59.809 59.809 60.121 -0.312 RESID 68 (C): CB 28.670 28.670 28.256 0.414 RESID 68 (C): H 8.340 8.340 8.351 -0.011 RESID 69 (T): N 116.442 116.442 111.326 5.116 RESID 69 (T): HA 4.891 4.891 4.490 0.401 RESID 69 (T): C 175.561 175.561 173.147 2.414 RESID 69 (T): CA 60.817 60.817 60.732 0.085 RESID 69 (T): CB 71.654 71.654 71.942 -0.288 RESID 69 (T): H 7.497 7.497 7.725 -0.228 RESID 70 (V): N 123.637 123.637 121.559 2.078 RESID 70 (V): HA 4.335 4.335 4.644 -0.309 RESID 70 (V): C 174.368 174.368 173.155 1.213 RESID 70 (V): CA 62.942 62.942 60.242 2.700 RESID 70 (V): CB 33.897 33.897 35.785 -1.888 RESID 70 (V): H 8.862 8.862 8.801 0.061 RESID 71 (A): N 128.540 128.540 128.910 -0.370 RESID 71 (A): HA 5.286 5.286 4.859 0.427 RESID 71 (A): C 174.520 174.520 175.270 -0.750 RESID 71 (A): CA 50.772 50.772 50.934 -0.162 RESID 71 (A): CB 23.975 23.975 22.949 1.026 RESID 71 (A): H 9.247 9.247 9.027 0.220 RESID 72 (W): N 120.167 120.167 122.381 -2.214 RESID 72 (W): HA 5.420 5.420 5.287 0.133 RESID 72 (W): C 177.182 177.182 176.898 0.284 RESID 72 (W): CA 56.763 56.763 55.291 1.472 RESID 72 (W): CB 32.630 32.630 31.930 0.700 RESID 72 (W): H 9.065 9.065 8.713 0.352 RESID 73 (G): N 110.755 110.755 108.445 2.310 RESID 73 (G): C 177.914 177.914 174.506 3.408 RESID 73 (G): CA 44.167 44.167 43.376 0.791 RESID 73 (G): H 9.128 9.128 9.579 -0.451 RESID 74 (V): N 122.747 122.747 125.692 -2.945 RESID 74 (V): HA 3.836 3.836 3.721 0.115 RESID 74 (V): C 176.014 176.014 176.532 -0.518 RESID 74 (V): CA 64.993 64.993 65.381 -0.388 RESID 74 (V): CB 31.720 31.720 31.947 -0.227 RESID 74 (V): H 8.299 8.299 8.134 0.165 RESID 75 (C): N 116.720 116.720 120.107 -3.387 RESID 75 (C): HA 4.295 4.295 4.364 -0.069 RESID 75 (C): C 174.359 174.359 175.238 -0.879 RESID 75 (C): CA 58.217 58.217 58.977 -0.760 RESID 75 (C): CB 29.701 29.701 25.593 4.108 RESID 75 (C): H 7.567 7.567 8.056 -0.489 RESID 76 (N): N 114.522 114.522 117.848 -3.326 RESID 76 (N): HA 4.434 4.434 4.294 0.140 RESID 76 (N): C 173.726 173.726 173.307 0.419 RESID 76 (N): CA 55.652 55.652 54.269 1.383 RESID 76 (N): CB 36.948 36.948 36.412 0.536 RESID 76 (N): H 8.060 8.060 8.050 0.010 RESID 77 (H): N 117.754 117.754 116.588 1.166 RESID 77 (H): HA 4.717 4.717 4.742 -0.025 RESID 77 (H): C 172.650 172.650 173.116 -0.466 RESID 77 (H): CA 57.826 57.826 54.435 3.391 RESID 77 (H): CB 32.889 32.889 34.214 -1.325 RESID 77 (H): H 7.797 7.797 7.560 0.237 RESID 78 (A): N 122.889 122.889 123.288 -0.399 RESID 78 (A): HA 4.949 4.949 5.428 -0.479 RESID 78 (A): C 174.873 174.873 174.899 -0.026 RESID 78 (A): CA 49.529 49.529 51.283 -1.754 RESID 78 (A): CB 20.077 20.077 21.958 -1.881 RESID 78 (A): H 7.811 7.811 8.340 -0.529 RESID 79 (F): N 113.618 113.618 119.488 -5.870 RESID 79 (F): HA 4.699 4.699 4.727 -0.028 RESID 79 (F): C 176.138 176.138 174.734 1.404 RESID 79 (F): CA 55.349 55.349 57.003 -1.654 RESID 79 (F): CB 45.586 45.586 43.406 2.180 RESID 79 (F): H 8.377 8.377 9.013 -0.636 RESID 80 (H): N 118.823 118.823 120.273 -1.450 RESID 80 (H): HA 4.829 4.829 4.928 -0.099 RESID 80 (H): C 177.268 177.268 176.673 0.595 RESID 80 (H): CA 60.949 60.949 56.023 4.926 RESID 80 (H): CB 29.735 29.735 31.142 -1.407 RESID 80 (H): H 8.429 8.429 8.363 0.066 RESID 81 (F): N 129.040 129.040 126.048 2.992 RESID 81 (F): HA 4.339 4.339 4.278 0.061 RESID 81 (F): C 178.911 178.911 176.798 2.113 RESID 81 (F): CA 61.838 61.838 62.112 -0.274 RESID 81 (F): CB 39.056 39.056 39.306 -0.251 RESID 81 (F): H 9.881 9.881 9.237 0.644 RESID 82 (H): N 120.611 120.611 119.637 0.974 RESID 82 (H): HA 4.286 4.286 3.927 0.359 RESID 82 (H): C 177.694 177.694 176.868 0.826 RESID 82 (H): CA 58.904 58.904 60.118 -1.214 RESID 82 (H): CB 32.833 32.833 30.034 2.799 RESID 82 (H): H 10.457 10.457 8.219 2.238 RESID 83 (C): N 117.628 117.628 116.977 0.651 RESID 83 (C): HA 4.154 4.154 4.148 0.006 RESID 83 (C): C 177.768 177.768 176.718 1.050 RESID 83 (C): CA 62.968 62.968 63.215 -0.247 RESID 83 (C): CB 28.904 28.904 26.143 2.761 RESID 83 (C): H 6.933 6.933 8.342 -1.409 RESID 84 (I): N 119.139 119.139 120.511 -1.372 RESID 84 (I): HA 3.842 3.842 3.408 0.434 RESID 84 (I): C 175.705 175.705 177.123 -1.418 RESID 84 (I): CA 59.877 59.877 63.541 -3.664 RESID 84 (I): CB 38.077 38.077 37.685 0.392 RESID 84 (I): H 8.290 8.290 8.771 -0.481 RESID 85 (S): N 118.224 118.224 116.375 1.849 RESID 85 (S): HA 3.995 3.995 4.083 -0.088 RESID 85 (S): C 176.097 176.097 176.659 -0.562 RESID 85 (S): CA 62.841 62.841 62.358 0.483 RESID 85 (S): CB 62.009 62.009 62.484 -0.475 RESID 85 (S): H 8.157 8.157 8.228 -0.071 RESID 86 (R): N 120.496 120.496 121.192 -0.696 RESID 86 (R): HA 4.024 4.024 4.080 -0.056 RESID 86 (R): C 179.382 179.382 178.266 1.116 RESID 86 (R): CA 59.865 59.865 58.263 1.602 RESID 86 (R): CB 29.860 29.860 29.704 0.156 RESID 86 (R): H 7.174 7.174 7.502 -0.328 RESID 87 (W): N 123.951 123.951 122.215 1.736 RESID 87 (W): HA 4.159 4.159 4.231 -0.072 RESID 87 (W): C 177.572 177.572 177.948 -0.376 RESID 87 (W): CA 60.924 60.924 60.403 0.521 RESID 87 (W): CB 29.246 29.246 29.314 -0.068 RESID 87 (W): H 7.981 7.981 8.412 -0.431 RESID 88 (L): N 116.707 116.707 117.079 -0.372 RESID 88 (L): HA 4.763 4.763 4.295 0.468 RESID 88 (L): C 178.008 178.008 178.767 -0.759 RESID 88 (L): CA 55.728 55.728 56.643 -0.915 RESID 88 (L): CB 42.196 42.196 41.581 0.615 RESID 88 (L): H 8.246 8.246 8.193 0.053 RESID 89 (K): N 117.240 117.240 116.885 0.355 RESID 89 (K): HA 4.081 4.081 4.078 0.003 RESID 89 (K): C 178.385 178.385 177.710 0.675 RESID 89 (K): CA 58.911 58.911 58.444 0.467 RESID 89 (K): CB 32.304 32.304 32.206 0.098 RESID 89 (K): H 7.309 7.309 7.745 -0.436 RESID 90 (T): N 106.446 106.446 110.557 -4.111 RESID 90 (T): HA 4.383 4.383 4.160 0.223 RESID 90 (T): C 173.919 173.919 174.409 -0.490 RESID 90 (T): CA 62.069 62.069 62.208 -0.139 RESID 90 (T): CB 70.133 70.133 69.696 0.437 RESID 90 (T): H 7.452 7.452 7.506 -0.054 RESID 91 (R): N 121.616 121.616 119.967 1.649 RESID 91 (R): HA 4.405 4.405 4.444 -0.039 RESID 91 (R): C 174.754 174.754 175.349 -0.595 RESID 91 (R): CA 54.833 54.833 53.438 1.395 RESID 91 (R): CB 33.885 33.885 31.954 1.931 RESID 91 (R): H 7.426 7.426 7.784 -0.358 RESID 92 (Q): N 118.161 118.161 120.024 -1.863 RESID 92 (Q): HA 4.708 4.708 4.343 0.365 RESID 92 (Q): C 176.437 176.437 174.840 1.597 RESID 92 (Q): CA 55.783 55.783 57.354 -1.571 RESID 92 (Q): CB 28.958 28.958 30.013 -1.055 RESID 92 (Q): H 8.526 8.526 8.661 -0.135 RESID 93 (V): N 109.557 109.557 111.877 -2.320 RESID 93 (V): HA 5.065 5.065 5.098 -0.033 RESID 93 (V): C 174.806 174.806 175.358 -0.552 RESID 93 (V): CA 58.348 58.348 59.141 -0.793 RESID 93 (V): CB 35.308 35.308 34.560 0.748 RESID 93 (V): H 7.083 7.083 7.195 -0.112 RESID 94 (C): N 123.889 123.889 121.956 1.933 RESID 94 (C): HA 4.504 4.504 4.539 -0.035 RESID 94 (C): CA 56.860 56.860 61.250 -4.390 RESID 94 (C): CB 30.765 30.765 26.557 4.208 RESID 94 (C): H 9.020 9.020 9.252 -0.232 RESID 95 (P): HA 4.080 4.080 4.075 0.005 RESID 95 (P): C 177.037 177.037 176.257 0.780 RESID 95 (P): CA 63.998 63.998 65.052 -1.054 RESID 95 (P): CB 31.662 31.662 30.865 0.797 RESID 96 (L): N 118.497 118.497 117.369 1.128 RESID 96 (L): HA 4.316 4.316 3.346 0.970 RESID 96 (L): C 177.797 177.797 177.771 0.026 RESID 96 (L): CA 55.812 55.812 56.599 -0.787 RESID 96 (L): CB 43.074 43.074 41.073 2.001 RESID 96 (L): H 8.798 8.798 7.458 1.340 RESID 97 (D): N 114.958 114.958 118.350 -3.392 RESID 97 (D): HA 4.952 4.952 4.625 0.327 RESID 97 (D): C 175.946 175.946 176.300 -0.354 RESID 97 (D): CA 54.712 54.712 55.267 -0.555 RESID 97 (D): CB 43.183 43.183 40.740 2.442 RESID 97 (D): H 7.396 7.396 8.296 -0.900 RESID 98 (N): N 115.407 115.407 113.560 1.847 RESID 98 (N): HA 4.424 4.424 4.557 -0.133 RESID 98 (N): C 173.934 173.934 174.033 -0.099 RESID 98 (N): CA 55.302 55.302 54.539 0.762 RESID 98 (N): CB 38.996 38.996 37.370 1.626 RESID 98 (N): H 8.332 8.332 8.115 0.217 RESID 99 (R): N 119.005 119.005 117.767 1.238 RESID 99 (R): HA 4.472 4.472 4.615 -0.143 RESID 99 (R): C 176.631 176.631 175.340 1.291 RESID 99 (R): CA 55.821 55.821 53.707 2.114 RESID 99 (R): CB 30.970 30.970 32.328 -1.359 RESID 99 (R): H 8.825 8.825 7.926 0.899 RESID 100 (E): N 122.676 122.676 123.138 -0.462 RESID 100 (E): HA 4.150 4.150 4.339 -0.189 RESID 100 (E): C 176.647 176.647 176.060 0.587 RESID 100 (E): CA 58.348 58.348 57.570 0.778 RESID 100 (E): CB 29.734 29.734 30.323 -0.589 RESID 100 (E): H 8.869 8.869 8.789 0.080 RESID 101 (W): N 126.288 126.288 130.195 -3.907 RESID 101 (W): HA 4.603 4.603 4.725 -0.122 RESID 101 (W): C 175.786 175.786 175.281 0.505 RESID 101 (W): CA 57.935 57.935 57.560 0.375 RESID 101 (W): CB 29.758 29.758 30.031 -0.273 RESID 101 (W): H 8.437 8.437 8.610 -0.173 RESID 102 (E): N 127.912 127.912 124.019 3.893 RESID 102 (E): HA 4.272 4.272 4.408 -0.136 RESID 102 (E): C 174.791 174.791 174.800 -0.009 RESID 102 (E): CA 54.724 54.724 54.370 0.354 RESID 102 (E): CB 33.255 33.255 32.833 0.422 RESID 102 (E): H 7.319 7.319 7.872 -0.553 RESID 103 (F): N 122.445 122.445 123.762 -1.317 RESID 103 (F): HA 4.368 4.368 4.876 -0.508 RESID 103 (F): C 176.419 176.419 176.352 0.067 RESID 103 (F): CA 60.070 60.070 58.475 1.595 RESID 103 (F): CB 39.874 39.874 39.355 0.519 RESID 103 (F): H 8.827 8.827 8.776 0.051 RESID 104 (Q): N 122.896 122.896 126.864 -3.968 RESID 104 (Q): HA 4.286 4.286 4.285 0.001 RESID 104 (Q): C 175.487 175.487 175.272 0.215 RESID 104 (Q): CA 56.270 56.270 57.837 -1.567 RESID 104 (Q): CB 30.546 30.546 29.890 0.655 RESID 104 (Q): H 9.119 9.119 8.812 0.307 RESID 105 (K): N 121.917 121.917 116.325 5.592 RESID 105 (K): HA 4.436 4.436 4.596 -0.160 RESID 105 (K): C 175.219 175.219 174.306 0.913 RESID 105 (K): CA 56.282 56.282 56.054 0.228 RESID 105 (K): CB 33.804 33.804 36.155 -2.351 RESID 105 (K): H 8.308 8.308 7.910 0.398 RESID 106 (Y): N 121.451 121.451 118.454 2.997 RESID 106 (Y): HA 4.814 4.814 5.020 -0.206 RESID 106 (Y): C 176.017 176.017 174.798 1.219 RESID 106 (Y): CA 57.828 57.828 56.354 1.474 RESID 106 (Y): CB 39.606 39.606 41.685 -2.079 RESID 106 (Y): H 8.431 8.431 7.905 0.526 RESID 107 (G): N 110.965 110.965 108.163 2.802 RESID 107 (G): C 172.723 172.723 172.982 -0.259 RESID 107 (G): CA 45.282 45.282 44.535 0.747 RESID 107 (G): H 8.395 8.395 7.974 0.421 N HA C CA CB H RESID 36 (D): -3.042 -0.338 0.776 1.608 -2.741 0.434 RESID 37 (I): 6.407 -0.193 0.044 0.527 1.276 -0.148 RESID 38 (V): 1.926 0.099 -0.755 -0.364 0.346 0.566 RESID 39 (V): 4.246 0.169 -0.800 0.184 0.669 -0.354 RESID 40 (D): 6.467 0.024 -0.489 1.510 0.646 0.077 RESID 41 (N): -1.597 -0.071 1.010 -0.355 -0.851 0.704 RESID 42 (C): -2.100 -0.305 1.550 0.341 4.294 -0.313 RESID 43 (A): 0.004 -0.132 -0.151 -0.195 0.958 0.539 RESID 44 (I): -0.622 0.185 -0.648 0.351 0.965 0.147 RESID 45 (C): 3.366 0.459 0.756 1.727 3.352 0.193 RESID 46 (R): -4.465 -0.074 1.273 2.827 -1.199 0.218 RESID 47 (N): 6.008 0.020 2.170 -2.717 -2.906 0.820 RESID 48 (H): 2.914 -0.006 1.414 0.412 -0.428 0.573 RESID 49 (I): 2.805 -0.175 ----- -2.033 0.239 0.204 RESID 50 (M): ----- -0.438 2.873 -0.210 -1.454 ----- RESID 51 (D): -2.242 -0.371 2.109 -2.422 -1.154 -0.383 RESID 52 (L): -1.589 0.091 0.929 -0.208 0.502 -0.107 RESID 53 (C): 3.641 -0.778 -1.246 -0.305 3.157 -0.066 RESID 54 (I): -4.038 0.150 -0.931 -0.634 1.780 -1.695 RESID 55 (E): 3.643 -0.113 0.508 1.236 1.097 -0.900 RESID 56 (C): 7.150 -0.099 1.340 2.167 3.623 0.337 RESID 57 (Q): -2.491 -0.120 -0.110 0.482 1.546 0.227 RESID 58 (A): -1.349 0.012 -0.912 0.476 -0.179 -0.326 RESID 59 (N): -0.369 0.229 -1.206 -2.708 -0.280 -0.598 RESID 60 (Q): 5.773 0.345 0.024 -0.756 0.838 -0.325 RESID 61 (A): 0.980 0.485 0.321 -0.420 0.454 0.870 RESID 62 (S): 0.453 0.317 -0.787 -1.394 0.717 0.168 RESID 63 (A): 2.748 0.292 1.077 -0.986 1.490 0.411 RESID 64 (T): -5.237 -0.028 0.683 -0.312 0.118 0.311 RESID 65 (S): -3.505 -0.037 0.056 0.560 -0.025 -0.477 RESID 66 (E): 1.004 0.086 0.534 -1.379 0.020 -0.008 RESID 67 (E): 5.855 -0.320 0.565 1.772 -1.239 0.212 RESID 68 (C): 3.511 -0.192 0.211 -0.312 0.414 -0.011 RESID 69 (T): 5.116 0.401 2.414 0.085 -0.288 -0.228 RESID 70 (V): 2.078 -0.309 1.213 2.700 -1.888 0.061 RESID 71 (A): -0.370 0.427 -0.750 -0.162 1.026 0.220 RESID 72 (W): -2.214 0.133 0.284 1.472 0.700 0.352 RESID 73 (G): 2.310 ----- 3.408 0.791 ----- -0.451 RESID 74 (V): -2.945 0.115 -0.518 -0.388 -0.227 0.165 RESID 75 (C): -3.387 -0.069 -0.879 -0.760 4.108 -0.489 RESID 76 (N): -3.326 0.140 0.419 1.383 0.536 0.010 RESID 77 (H): 1.166 -0.025 -0.466 3.391 -1.325 0.237 RESID 78 (A): -0.399 -0.479 -0.026 -1.754 -1.881 -0.529 RESID 79 (F): -5.870 -0.028 1.404 -1.654 2.180 -0.636 RESID 80 (H): -1.450 -0.099 0.595 4.926 -1.407 0.066 RESID 81 (F): 2.992 0.061 2.113 -0.274 -0.251 0.644 RESID 82 (H): 0.974 0.359 0.826 -1.214 2.799 2.238 RESID 83 (C): 0.651 0.006 1.050 -0.247 2.761 -1.409 RESID 84 (I): -1.372 0.434 -1.418 -3.664 0.392 -0.481 RESID 85 (S): 1.849 -0.088 -0.562 0.483 -0.475 -0.071 RESID 86 (R): -0.696 -0.056 1.116 1.602 0.156 -0.328 RESID 87 (W): 1.736 -0.072 -0.376 0.521 -0.068 -0.431 RESID 88 (L): -0.372 0.468 -0.759 -0.915 0.615 0.053 RESID 89 (K): 0.355 0.003 0.675 0.467 0.098 -0.436 RESID 90 (T): -4.111 0.223 -0.490 -0.139 0.437 -0.054 RESID 91 (R): 1.649 -0.039 -0.595 1.395 1.931 -0.358 RESID 92 (Q): -1.863 0.365 1.597 -1.571 -1.055 -0.135 RESID 93 (V): -2.320 -0.033 -0.552 -0.793 0.748 -0.112 RESID 94 (C): 1.933 -0.035 ----- -4.390 4.208 -0.232 RESID 95 (P): ----- 0.005 0.780 -1.054 0.797 ----- RESID 96 (L): 1.128 0.970 0.026 -0.787 2.001 1.340 RESID 97 (D): -3.392 0.327 -0.354 -0.555 2.442 -0.900 RESID 98 (N): 1.847 -0.133 -0.099 0.762 1.626 0.217 RESID 99 (R): 1.238 -0.143 1.291 2.114 -1.359 0.899 RESID 100 (E): -0.462 -0.189 0.587 0.778 -0.589 0.080 RESID 101 (W): -3.907 -0.122 0.505 0.375 -0.273 -0.173 RESID 102 (E): 3.893 -0.136 -0.009 0.354 0.422 -0.553 RESID 103 (F): -1.317 -0.508 0.067 1.595 0.519 0.051 RESID 104 (Q): -3.968 0.001 0.215 -1.567 0.655 0.307 RESID 105 (K): 5.592 -0.160 0.913 0.228 -2.351 0.398 RESID 106 (Y): 2.997 -0.206 1.219 1.474 -2.079 0.526 RESID 107 (G): 2.802 ----- -0.259 0.747 ----- 0.421 DATA CS_STAT_INFO N RMS: 3.252 ppm Count: 71 Average Difference: -0.412 +/- 3.248 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 75 Average Difference: -0.012 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 71 Average Difference: -0.407 +/- 1.028 ppm DATA CS_STAT_INFO CA RMS: 1.533 ppm Count: 73 Average Difference: -0.058 +/- 1.543 ppm DATA CS_STAT_INFO CB RMS: 1.650 ppm Count: 71 Average Difference: -0.429 +/- 1.605 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 71 Average Difference: -0.013 +/- 0.578 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 35 (W): N 118.681 118.681 123.216 -4.535 RESID 35 (W): HA 4.643 4.643 4.410 0.233 RESID 35 (W): C 175.833 175.833 175.643 0.190 RESID 35 (W): CA 56.900 56.900 58.450 -1.550 RESID 35 (W): CB 29.375 29.375 29.894 -0.519 RESID 35 (W): H 7.831 7.831 8.543 -0.713 RESID 36 (D): N 121.178 121.178 119.565 1.613 RESID 36 (D): HA 4.574 4.574 4.567 0.007 RESID 36 (D): C 175.821 175.821 175.174 0.647 RESID 36 (D): CA 54.622 54.622 54.528 0.094 RESID 36 (D): CB 41.150 41.150 41.381 -0.231 RESID 36 (D): H 8.111 8.111 8.131 -0.020 RESID 37 (I): N 120.177 120.177 119.347 0.830 RESID 37 (I): HA 4.156 4.156 4.397 -0.241 RESID 37 (I): C 175.817 175.817 174.356 1.461 RESID 37 (I): CA 61.638 61.638 60.336 1.302 RESID 37 (I): CB 39.034 39.034 39.661 -0.627 RESID 37 (I): H 7.820 7.820 7.786 0.034 RESID 38 (V): N 124.844 124.844 125.224 -0.380 RESID 38 (V): HA 4.160 4.160 4.372 -0.212 RESID 38 (V): C 176.102 176.102 176.455 -0.353 RESID 38 (V): CA 62.055 62.055 61.514 0.541 RESID 38 (V): CB 32.764 32.764 35.620 -2.856 RESID 38 (V): H 8.203 8.203 8.391 -0.188 RESID 39 (V): N 123.813 123.813 122.053 1.760 RESID 39 (V): HA 4.138 4.138 3.930 0.208 RESID 39 (V): C 174.919 174.919 175.215 -0.296 RESID 39 (V): CA 62.605 62.605 62.408 0.197 RESID 39 (V): CB 32.825 32.825 31.768 1.056 RESID 39 (V): H 8.163 8.163 8.501 -0.338 RESID 40 (D): N 122.074 122.074 119.743 2.331 RESID 40 (D): HA 4.468 4.468 4.699 -0.231 RESID 40 (D): C 174.408 174.408 175.161 -0.753 RESID 40 (D): CA 54.389 54.389 55.014 -0.625 RESID 40 (D): CB 41.155 41.155 40.678 0.477 RESID 40 (D): H 8.154 8.154 8.467 -0.313 RESID 41 (N): N 115.983 115.983 116.971 -0.988 RESID 41 (N): HA 4.762 4.762 5.073 -0.311 RESID 41 (N): C 174.643 174.643 173.609 1.034 RESID 41 (N): CA 52.326 52.326 52.822 -0.496 RESID 41 (N): CB 40.384 40.384 42.224 -1.840 RESID 41 (N): H 7.901 7.901 7.390 0.511 RESID 42 (C): N 123.612 123.612 122.889 0.723 RESID 42 (C): HA 4.286 4.286 4.526 -0.240 RESID 42 (C): C 176.756 176.756 175.668 1.088 RESID 42 (C): CA 58.800 58.800 58.391 0.409 RESID 42 (C): CB 30.773 30.773 26.519 4.254 RESID 42 (C): H 8.503 8.503 8.728 -0.225 RESID 43 (A): N 132.181 132.181 132.283 -0.102 RESID 43 (A): HA 4.165 4.165 4.130 0.035 RESID 43 (A): C 177.706 177.706 179.006 -1.300 RESID 43 (A): CA 53.643 53.643 54.717 -1.073 RESID 43 (A): CB 19.411 19.411 18.668 0.743 RESID 43 (A): H 9.493 9.493 8.965 0.528 RESID 44 (I): N 116.079 116.079 117.369 -1.290 RESID 44 (I): HA 3.796 3.796 3.832 -0.036 RESID 44 (I): C 176.208 176.208 176.707 -0.499 RESID 44 (I): CA 64.532 64.532 64.470 0.062 RESID 44 (I): CB 39.092 39.092 37.954 1.138 RESID 44 (I): H 7.956 7.956 7.979 -0.023 RESID 45 (C): N 116.456 116.456 112.333 4.123 RESID 45 (C): HA 5.024 5.024 4.620 0.404 RESID 45 (C): C 175.747 175.747 175.141 0.606 RESID 45 (C): CA 59.181 59.181 57.792 1.389 RESID 45 (C): CB 32.878 32.878 28.134 4.744 RESID 45 (C): H 7.818 7.818 7.842 -0.024 RESID 46 (R): N 117.125 117.125 119.330 -2.205 RESID 46 (R): HA 4.005 4.005 4.030 -0.025 RESID 46 (R): C 175.539 175.539 174.689 0.850 RESID 46 (R): CA 59.784 59.784 56.773 3.011 RESID 46 (R): CB 26.594 26.594 27.818 -1.224 RESID 46 (R): H 8.511 8.511 8.160 0.351 RESID 47 (N): N 121.377 121.377 116.384 4.993 RESID 47 (N): HA 5.012 5.012 4.858 0.154 RESID 47 (N): C 175.537 175.537 173.798 1.739 RESID 47 (N): CA 49.022 49.022 50.913 -1.891 RESID 47 (N): CB 39.015 39.015 40.409 -1.394 RESID 47 (N): H 8.720 8.720 7.485 1.235 RESID 48 (H): N 122.235 122.235 119.194 3.041 RESID 48 (H): HA 4.499 4.499 4.400 0.099 RESID 48 (H): C 177.722 177.722 174.823 2.899 RESID 48 (H): CA 58.872 58.872 57.401 1.471 RESID 48 (H): CB 30.720 30.720 31.066 -0.346 RESID 48 (H): H 9.226 9.226 8.544 0.682 RESID 49 (I): N 126.643 126.643 124.368 2.275 RESID 49 (I): HA 3.400 3.400 3.780 -0.380 RESID 49 (I): CA 61.488 61.488 61.595 -0.107 RESID 49 (I): CB 38.971 38.971 38.906 0.065 RESID 49 (I): H 7.991 7.991 7.804 0.187 RESID 50 (M): HA 4.268 4.268 4.260 0.008 RESID 50 (M): C 177.236 177.236 174.602 2.634 RESID 50 (M): CA 54.795 54.795 56.594 -1.799 RESID 50 (M): CB 31.357 31.357 29.932 1.425 RESID 51 (D): N 121.143 121.143 118.879 2.264 RESID 51 (D): HA 5.013 5.013 5.620 -0.607 RESID 51 (D): C 176.770 176.770 175.231 1.539 RESID 51 (D): CA 50.103 50.103 52.693 -2.590 RESID 51 (D): CB 43.285 43.285 44.804 -1.519 RESID 51 (D): H 7.854 7.854 7.940 -0.086 RESID 52 (L): N 119.501 119.501 121.200 -1.699 RESID 52 (L): HA 4.346 4.346 4.273 0.073 RESID 52 (L): C 177.049 177.049 176.459 0.590 RESID 52 (L): CA 55.431 55.431 55.460 -0.029 RESID 52 (L): CB 43.355 43.355 42.701 0.654 RESID 52 (L): H 8.484 8.484 8.570 -0.086 RESID 53 (C): N 120.790 120.790 118.371 2.419 RESID 53 (C): HA 3.846 3.846 4.579 -0.733 RESID 53 (C): C 175.247 175.247 176.668 -1.421 RESID 53 (C): CA 57.831 57.831 58.023 -0.192 RESID 53 (C): CB 31.644 31.644 28.288 3.356 RESID 53 (C): H 8.151 8.151 8.151 -0.000 RESID 54 (I): N 116.790 116.790 120.574 -3.784 RESID 54 (I): HA 3.935 3.935 3.714 0.221 RESID 54 (I): C 176.615 176.615 177.438 -0.823 RESID 54 (I): CA 63.906 63.906 65.698 -1.792 RESID 54 (I): CB 39.034 39.034 37.635 1.399 RESID 54 (I): H 6.626 6.626 8.831 -2.205 RESID 55 (E): N 123.451 123.451 118.986 4.465 RESID 55 (E): HA 4.154 4.154 4.273 -0.119 RESID 55 (E): C 179.075 179.075 178.633 0.442 RESID 55 (E): CA 59.781 59.781 58.485 1.296 RESID 55 (E): CB 30.464 30.464 28.866 1.599 RESID 55 (E): H 7.642 7.642 8.440 -0.798 RESID 56 (C): N 124.445 124.445 118.092 6.353 RESID 56 (C): HA 3.988 3.988 4.248 -0.260 RESID 56 (C): C 178.290 178.290 177.115 1.175 RESID 56 (C): CA 64.978 64.978 62.991 1.987 RESID 56 (C): CB 29.652 29.652 26.356 3.296 RESID 56 (C): H 8.676 8.676 8.220 0.456 RESID 57 (Q): N 117.736 117.736 120.725 -2.989 RESID 57 (Q): HA 3.892 3.892 3.949 -0.057 RESID 57 (Q): C 177.428 177.428 178.063 -0.635 RESID 57 (Q): CA 58.872 58.872 58.880 -0.008 RESID 57 (Q): CB 28.828 28.828 27.836 0.992 RESID 57 (Q): H 8.419 8.419 8.375 0.044 RESID 58 (A): N 119.578 119.578 121.677 -2.099 RESID 58 (A): HA 4.277 4.277 4.164 0.113 RESID 58 (A): C 178.087 178.087 179.085 -0.998 RESID 58 (A): CA 53.522 53.522 53.872 -0.350 RESID 58 (A): CB 19.017 19.017 18.124 0.893 RESID 58 (A): H 7.335 7.335 7.613 -0.278 RESID 59 (N): N 116.209 116.209 116.472 -0.263 RESID 59 (N): HA 4.818 4.818 4.595 0.223 RESID 59 (N): C 175.372 175.372 175.299 0.073 RESID 59 (N): CA 52.658 52.658 54.646 -1.988 RESID 59 (N): CB 39.109 39.109 39.568 -0.459 RESID 59 (N): H 7.617 7.617 8.194 -0.577 RESID 60 (Q): N 120.078 120.078 116.543 3.535 RESID 60 (Q): HA 4.212 4.212 4.036 0.176 RESID 60 (Q): C 176.218 176.218 173.692 2.526 RESID 60 (Q): CA 57.310 57.310 56.093 1.217 RESID 60 (Q): CB 28.650 28.650 27.734 0.916 RESID 60 (Q): H 8.116 8.116 8.206 -0.090 RESID 61 (A): N 122.298 122.298 128.136 -5.838 RESID 61 (A): HA 4.318 4.318 4.607 -0.289 RESID 61 (A): C 177.964 177.964 176.604 1.360 RESID 61 (A): CA 53.440 53.440 51.136 2.304 RESID 61 (A): CB 18.652 18.652 19.802 -1.150 RESID 61 (A): H 8.345 8.345 8.343 0.002 RESID 62 (S): N 113.232 113.232 121.301 -8.069 RESID 62 (S): HA 4.454 4.454 4.594 -0.140 RESID 62 (S): C 174.747 174.747 176.124 -1.377 RESID 62 (S): CA 58.197 58.197 59.330 -1.133 RESID 62 (S): CB 63.906 63.906 63.605 0.301 RESID 62 (S): H 8.011 8.011 8.915 -0.904 RESID 63 (A): N 125.573 125.573 125.348 0.225 RESID 63 (A): HA 4.183 4.183 4.244 -0.061 RESID 63 (A): C 178.091 178.091 177.316 0.775 RESID 63 (A): CA 53.006 53.006 54.324 -1.318 RESID 63 (A): CB 18.756 18.756 19.100 -0.344 RESID 63 (A): H 8.323 8.323 7.868 0.455 RESID 64 (T): N 111.006 111.006 110.197 0.809 RESID 64 (T): HA 4.495 4.495 4.450 0.045 RESID 64 (T): C 175.346 175.346 173.630 1.716 RESID 64 (T): CA 61.903 61.903 62.205 -0.302 RESID 64 (T): CB 69.903 69.903 71.544 -1.641 RESID 64 (T): H 8.071 8.071 7.475 0.596 RESID 65 (S): N 118.037 118.037 120.455 -2.418 RESID 65 (S): HA 4.524 4.524 4.463 0.061 RESID 65 (S): C 175.131 175.131 175.705 -0.574 RESID 65 (S): CA 59.795 59.795 59.946 -0.151 RESID 65 (S): CB 63.833 63.833 63.782 0.051 RESID 65 (S): H 8.328 8.328 8.711 -0.384 RESID 66 (E): N 121.505 121.505 120.587 0.918 RESID 66 (E): HA 4.314 4.314 4.068 0.246 RESID 66 (E): C 176.394 176.394 175.836 0.558 RESID 66 (E): CA 56.995 56.995 59.196 -2.201 RESID 66 (E): CB 30.310 30.310 30.027 0.283 RESID 66 (E): H 8.368 8.368 8.104 0.264 RESID 67 (E): N 119.409 119.409 113.121 6.288 RESID 67 (E): HA 4.291 4.291 4.566 -0.275 RESID 67 (E): C 175.079 175.079 174.549 0.530 RESID 67 (E): CA 56.480 56.480 54.712 1.768 RESID 67 (E): CB 29.931 29.931 30.667 -0.736 RESID 67 (E): H 8.074 8.074 7.683 0.391 RESID 68 (C): N 126.937 126.937 124.623 2.314 RESID 68 (C): HA 4.288 4.288 4.414 -0.126 RESID 68 (C): C 174.423 174.423 174.314 0.109 RESID 68 (C): CA 59.809 59.809 60.610 -0.801 RESID 68 (C): CB 28.670 28.670 27.769 0.901 RESID 68 (C): H 8.340 8.340 8.444 -0.104 RESID 69 (T): N 116.442 116.442 109.546 6.896 RESID 69 (T): HA 4.891 4.891 4.454 0.437 RESID 69 (T): C 175.561 175.561 172.539 3.022 RESID 69 (T): CA 60.817 60.817 60.978 -0.161 RESID 69 (T): CB 71.654 71.654 71.532 0.122 RESID 69 (T): H 7.497 7.497 7.715 -0.218 RESID 70 (V): N 123.637 123.637 121.248 2.389 RESID 70 (V): HA 4.335 4.335 4.612 -0.277 RESID 70 (V): C 174.368 174.368 173.343 1.025 RESID 70 (V): CA 62.942 62.942 60.220 2.722 RESID 70 (V): CB 33.897 33.897 34.352 -0.456 RESID 70 (V): H 8.862 8.862 8.398 0.464 RESID 71 (A): N 128.540 128.540 130.207 -1.667 RESID 71 (A): HA 5.286 5.286 4.800 0.486 RESID 71 (A): C 174.520 174.520 175.632 -1.112 RESID 71 (A): CA 50.772 50.772 50.793 -0.021 RESID 71 (A): CB 23.975 23.975 22.770 1.205 RESID 71 (A): H 9.247 9.247 9.090 0.157 RESID 72 (W): N 120.167 120.167 122.951 -2.784 RESID 72 (W): HA 5.420 5.420 5.353 0.067 RESID 72 (W): C 177.182 177.182 176.990 0.192 RESID 72 (W): CA 56.763 56.763 55.312 1.451 RESID 72 (W): CB 32.630 32.630 31.718 0.912 RESID 72 (W): H 9.065 9.065 8.113 0.952 RESID 73 (G): N 110.755 110.755 108.668 2.087 RESID 73 (G): C 177.914 177.914 174.587 3.327 RESID 73 (G): CA 44.167 44.167 43.370 0.797 RESID 73 (G): H 9.128 9.128 9.561 -0.433 RESID 74 (V): N 122.747 122.747 124.507 -1.760 RESID 74 (V): HA 3.836 3.836 3.967 -0.131 RESID 74 (V): C 176.014 176.014 177.113 -1.099 RESID 74 (V): CA 64.993 64.993 65.260 -0.267 RESID 74 (V): CB 31.720 31.720 31.767 -0.047 RESID 74 (V): H 8.299 8.299 8.156 0.143 RESID 75 (C): N 116.720 116.720 115.410 1.310 RESID 75 (C): HA 4.295 4.295 4.464 -0.169 RESID 75 (C): C 174.359 174.359 175.218 -0.859 RESID 75 (C): CA 58.217 58.217 57.384 0.833 RESID 75 (C): CB 29.701 29.701 25.878 3.824 RESID 75 (C): H 7.567 7.567 7.965 -0.398 RESID 76 (N): N 114.522 114.522 117.570 -3.048 RESID 76 (N): HA 4.434 4.434 4.250 0.184 RESID 76 (N): C 173.726 173.726 173.464 0.262 RESID 76 (N): CA 55.652 55.652 54.103 1.549 RESID 76 (N): CB 36.948 36.948 36.862 0.086 RESID 76 (N): H 8.060 8.060 8.099 -0.039 RESID 77 (H): N 117.754 117.754 116.674 1.080 RESID 77 (H): HA 4.717 4.717 4.781 -0.064 RESID 77 (H): C 172.650 172.650 173.257 -0.607 RESID 77 (H): CA 57.826 57.826 54.347 3.478 RESID 77 (H): CB 32.889 32.889 33.697 -0.808 RESID 77 (H): H 7.797 7.797 7.596 0.201 RESID 78 (A): N 122.889 122.889 123.682 -0.793 RESID 78 (A): HA 4.949 4.949 5.532 -0.583 RESID 78 (A): C 174.873 174.873 174.917 -0.044 RESID 78 (A): CA 49.529 49.529 51.289 -1.760 RESID 78 (A): CB 20.077 20.077 21.805 -1.728 RESID 78 (A): H 7.811 7.811 8.400 -0.589 RESID 79 (F): N 113.618 113.618 120.060 -6.442 RESID 79 (F): HA 4.699 4.699 4.731 -0.032 RESID 79 (F): C 176.138 176.138 174.738 1.400 RESID 79 (F): CA 55.349 55.349 56.898 -1.549 RESID 79 (F): CB 45.586 45.586 43.245 2.341 RESID 79 (F): H 8.377 8.377 8.811 -0.434 RESID 80 (H): N 118.823 118.823 120.132 -1.309 RESID 80 (H): HA 4.829 4.829 5.019 -0.190 RESID 80 (H): C 177.268 177.268 176.602 0.666 RESID 80 (H): CA 60.949 60.949 55.522 5.427 RESID 80 (H): CB 29.735 29.735 31.116 -1.381 RESID 80 (H): H 8.429 8.429 8.349 0.080 RESID 81 (F): N 129.040 129.040 125.944 3.096 RESID 81 (F): HA 4.339 4.339 4.284 0.055 RESID 81 (F): C 178.911 178.911 176.610 2.301 RESID 81 (F): CA 61.838 61.838 62.039 -0.201 RESID 81 (F): CB 39.056 39.056 39.268 -0.212 RESID 81 (F): H 9.881 9.881 9.229 0.652 RESID 82 (H): N 120.611 120.611 118.941 1.670 RESID 82 (H): HA 4.286 4.286 4.024 0.262 RESID 82 (H): C 177.694 177.694 177.389 0.305 RESID 82 (H): CA 58.904 58.904 59.683 -0.779 RESID 82 (H): CB 32.833 32.833 29.971 2.862 RESID 82 (H): H 10.457 10.457 8.224 2.233 RESID 83 (C): N 117.628 117.628 117.397 0.231 RESID 83 (C): HA 4.154 4.154 4.076 0.078 RESID 83 (C): C 177.768 177.768 176.821 0.947 RESID 83 (C): CA 62.968 62.968 62.940 0.028 RESID 83 (C): CB 28.904 28.904 26.159 2.745 RESID 83 (C): H 6.933 6.933 8.520 -1.587 RESID 84 (I): N 119.139 119.139 120.426 -1.287 RESID 84 (I): HA 3.842 3.842 3.452 0.390 RESID 84 (I): C 175.705 175.705 177.235 -1.530 RESID 84 (I): CA 59.877 59.877 63.299 -3.422 RESID 84 (I): CB 38.077 38.077 37.625 0.452 RESID 84 (I): H 8.290 8.290 8.725 -0.435 RESID 85 (S): N 118.224 118.224 116.180 2.044 RESID 85 (S): HA 3.995 3.995 4.053 -0.058 RESID 85 (S): C 176.097 176.097 176.708 -0.611 RESID 85 (S): CA 62.841 62.841 61.745 1.095 RESID 85 (S): CB 62.009 62.009 62.527 -0.518 RESID 85 (S): H 8.157 8.157 8.250 -0.093 RESID 86 (R): N 120.496 120.496 121.284 -0.788 RESID 86 (R): HA 4.024 4.024 4.060 -0.036 RESID 86 (R): C 179.382 179.382 178.452 0.930 RESID 86 (R): CA 59.865 59.865 58.525 1.340 RESID 86 (R): CB 29.860 29.860 29.515 0.345 RESID 86 (R): H 7.174 7.174 7.545 -0.371 RESID 87 (W): N 123.951 123.951 121.566 2.385 RESID 87 (W): HA 4.159 4.159 4.227 -0.068 RESID 87 (W): C 177.572 177.572 178.183 -0.611 RESID 87 (W): CA 60.924 60.924 60.129 0.795 RESID 87 (W): CB 29.246 29.246 29.420 -0.174 RESID 87 (W): H 7.981 7.981 7.841 0.140 RESID 88 (L): N 116.707 116.707 116.691 0.016 RESID 88 (L): HA 4.763 4.763 4.076 0.687 RESID 88 (L): C 178.008 178.008 178.744 -0.736 RESID 88 (L): CA 55.728 55.728 56.443 -0.715 RESID 88 (L): CB 42.196 42.196 41.706 0.490 RESID 88 (L): H 8.246 8.246 8.156 0.090 RESID 89 (K): N 117.240 117.240 118.000 -0.760 RESID 89 (K): HA 4.081 4.081 4.034 0.047 RESID 89 (K): C 178.385 178.385 177.661 0.724 RESID 89 (K): CA 58.911 58.911 58.618 0.293 RESID 89 (K): CB 32.304 32.304 32.637 -0.333 RESID 89 (K): H 7.309 7.309 7.806 -0.497 RESID 90 (T): N 106.446 106.446 110.354 -3.908 RESID 90 (T): HA 4.383 4.383 4.222 0.161 RESID 90 (T): C 173.919 173.919 173.641 0.278 RESID 90 (T): CA 62.069 62.069 61.887 0.182 RESID 90 (T): CB 70.133 70.133 69.815 0.318 RESID 90 (T): H 7.452 7.452 7.345 0.107 RESID 91 (R): N 121.616 121.616 119.371 2.245 RESID 91 (R): HA 4.405 4.405 4.406 -0.001 RESID 91 (R): C 174.754 174.754 174.611 0.143 RESID 91 (R): CA 54.833 54.833 54.063 0.770 RESID 91 (R): CB 33.885 33.885 31.931 1.954 RESID 91 (R): H 7.426 7.426 7.416 0.010 RESID 92 (Q): N 118.161 118.161 118.922 -0.761 RESID 92 (Q): HA 4.708 4.708 4.490 0.218 RESID 92 (Q): C 176.437 176.437 174.541 1.896 RESID 92 (Q): CA 55.783 55.783 55.401 0.382 RESID 92 (Q): CB 28.958 28.958 29.895 -0.937 RESID 92 (Q): H 8.526 8.526 8.621 -0.095 RESID 93 (V): N 109.557 109.557 112.339 -2.782 RESID 93 (V): HA 5.065 5.065 4.734 0.331 RESID 93 (V): C 174.806 174.806 175.031 -0.225 RESID 93 (V): CA 58.348 58.348 59.338 -0.990 RESID 93 (V): CB 35.308 35.308 34.792 0.516 RESID 93 (V): H 7.083 7.083 7.268 -0.185 RESID 94 (C): N 123.889 123.889 122.161 1.728 RESID 94 (C): HA 4.504 4.504 4.680 -0.176 RESID 94 (C): CA 56.860 56.860 60.695 -3.835 RESID 94 (C): CB 30.765 30.765 26.989 3.776 RESID 94 (C): H 9.020 9.020 9.252 -0.232 RESID 95 (P): HA 4.080 4.080 4.122 -0.042 RESID 95 (P): C 177.037 177.037 176.869 0.168 RESID 95 (P): CA 63.998 63.998 64.515 -0.517 RESID 95 (P): CB 31.662 31.662 31.061 0.601 RESID 96 (L): N 118.497 118.497 117.320 1.177 RESID 96 (L): HA 4.316 4.316 4.175 0.141 RESID 96 (L): C 177.797 177.797 177.626 0.171 RESID 96 (L): CA 55.812 55.812 56.514 -0.702 RESID 96 (L): CB 43.074 43.074 41.759 1.315 RESID 96 (L): H 8.798 8.798 7.702 1.096 RESID 97 (D): N 114.958 114.958 117.528 -2.570 RESID 97 (D): HA 4.952 4.952 4.653 0.299 RESID 97 (D): C 175.946 175.946 176.064 -0.118 RESID 97 (D): CA 54.712 54.712 54.140 0.572 RESID 97 (D): CB 43.183 43.183 41.478 1.705 RESID 97 (D): H 7.396 7.396 7.941 -0.545 RESID 98 (N): N 115.407 115.407 115.782 -0.375 RESID 98 (N): HA 4.424 4.424 4.624 -0.200 RESID 98 (N): C 173.934 173.934 173.951 -0.017 RESID 98 (N): CA 55.302 55.302 54.391 0.911 RESID 98 (N): CB 38.996 38.996 37.768 1.228 RESID 98 (N): H 8.332 8.332 8.183 0.149 RESID 99 (R): N 119.005 119.005 118.143 0.862 RESID 99 (R): HA 4.472 4.472 4.587 -0.115 RESID 99 (R): C 176.631 176.631 175.486 1.145 RESID 99 (R): CA 55.821 55.821 54.336 1.485 RESID 99 (R): CB 30.970 30.970 33.045 -2.075 RESID 99 (R): H 8.825 8.825 7.999 0.826 RESID 100 (E): N 122.676 122.676 122.864 -0.188 RESID 100 (E): HA 4.150 4.150 4.287 -0.137 RESID 100 (E): C 176.647 176.647 176.153 0.494 RESID 100 (E): CA 58.348 58.348 57.949 0.399 RESID 100 (E): CB 29.734 29.734 29.710 0.024 RESID 100 (E): H 8.869 8.869 8.839 0.030 RESID 101 (W): N 126.288 126.288 129.141 -2.853 RESID 101 (W): HA 4.603 4.603 4.637 -0.034 RESID 101 (W): C 175.786 175.786 175.225 0.561 RESID 101 (W): CA 57.935 57.935 57.456 0.479 RESID 101 (W): CB 29.758 29.758 30.457 -0.699 RESID 101 (W): H 8.437 8.437 8.071 0.366 RESID 102 (E): N 127.912 127.912 122.944 4.968 RESID 102 (E): HA 4.272 4.272 4.253 0.019 RESID 102 (E): C 174.791 174.791 174.525 0.266 RESID 102 (E): CA 54.724 54.724 53.736 0.988 RESID 102 (E): CB 33.255 33.255 33.136 0.119 RESID 102 (E): H 7.319 7.319 7.656 -0.337 RESID 103 (F): N 122.445 122.445 122.547 -0.102 RESID 103 (F): HA 4.368 4.368 4.888 -0.520 RESID 103 (F): C 176.419 176.419 176.303 0.116 RESID 103 (F): CA 60.070 60.070 58.273 1.797 RESID 103 (F): CB 39.874 39.874 39.670 0.204 RESID 103 (F): H 8.827 8.827 8.735 0.092 RESID 104 (Q): N 122.896 122.896 126.292 -3.396 RESID 104 (Q): HA 4.286 4.286 4.331 -0.045 RESID 104 (Q): C 175.487 175.487 175.520 -0.033 RESID 104 (Q): CA 56.270 56.270 57.637 -1.367 RESID 104 (Q): CB 30.546 30.546 29.852 0.694 RESID 104 (Q): H 9.119 9.119 8.956 0.163 RESID 105 (K): N 121.917 121.917 117.159 4.758 RESID 105 (K): HA 4.436 4.436 4.694 -0.258 RESID 105 (K): C 175.219 175.219 175.586 -0.367 RESID 105 (K): CA 56.282 56.282 55.501 0.781 RESID 105 (K): CB 33.804 33.804 35.592 -1.788 RESID 105 (K): H 8.308 8.308 7.853 0.455 RESID 106 (Y): N 121.451 121.451 117.984 3.467 RESID 106 (Y): HA 4.814 4.814 4.714 0.100 RESID 106 (Y): C 176.017 176.017 174.381 1.636 RESID 106 (Y): CA 57.828 57.828 58.384 -0.556 RESID 106 (Y): CB 39.606 39.606 38.996 0.610 RESID 106 (Y): H 8.431 8.431 8.033 0.398 RESID 107 (G): N 110.965 110.965 106.467 4.498 RESID 107 (G): C 172.723 172.723 173.606 -0.883 RESID 107 (G): CA 45.282 45.282 44.027 1.255 RESID 107 (G): H 8.395 8.395 6.774 1.621 N HA C CA CB H RESID 36 (D): 1.613 0.007 0.647 0.094 -0.231 -0.020 RESID 37 (I): 0.830 -0.241 1.461 1.302 -0.627 0.034 RESID 38 (V): -0.380 -0.212 -0.353 0.541 -2.856 -0.188 RESID 39 (V): 1.760 0.208 -0.296 0.197 1.056 -0.338 RESID 40 (D): 2.331 -0.231 -0.753 -0.625 0.477 -0.313 RESID 41 (N): -0.988 -0.311 1.034 -0.496 -1.840 0.511 RESID 42 (C): 0.723 -0.240 1.088 0.409 4.254 -0.225 RESID 43 (A): -0.102 0.035 -1.300 -1.073 0.743 0.528 RESID 44 (I): -1.290 -0.036 -0.499 0.062 1.138 -0.023 RESID 45 (C): 4.123 0.404 0.606 1.389 4.744 -0.024 RESID 46 (R): -2.205 -0.025 0.850 3.011 -1.224 0.351 RESID 47 (N): 4.993 0.154 1.739 -1.891 -1.394 1.235 RESID 48 (H): 3.041 0.099 2.899 1.471 -0.346 0.682 RESID 49 (I): 2.275 -0.380 ----- -0.107 0.065 0.187 RESID 50 (M): ----- 0.008 2.634 -1.799 1.425 ----- RESID 51 (D): 2.264 -0.607 1.539 -2.590 -1.519 -0.086 RESID 52 (L): -1.699 0.073 0.590 -0.029 0.654 -0.086 RESID 53 (C): 2.419 -0.733 -1.421 -0.192 3.356 -0.000 RESID 54 (I): -3.784 0.221 -0.823 -1.792 1.399 -2.205 RESID 55 (E): 4.465 -0.119 0.442 1.296 1.599 -0.798 RESID 56 (C): 6.353 -0.260 1.175 1.987 3.296 0.456 RESID 57 (Q): -2.989 -0.057 -0.635 -0.008 0.992 0.044 RESID 58 (A): -2.099 0.113 -0.998 -0.350 0.893 -0.278 RESID 59 (N): -0.263 0.223 0.073 -1.988 -0.459 -0.577 RESID 60 (Q): 3.535 0.176 2.526 1.217 0.916 -0.090 RESID 61 (A): -5.838 -0.289 1.360 2.304 -1.150 0.002 RESID 62 (S): -8.069 -0.140 -1.377 -1.133 0.301 -0.904 RESID 63 (A): 0.225 -0.061 0.775 -1.318 -0.344 0.455 RESID 64 (T): 0.809 0.045 1.716 -0.302 -1.641 0.596 RESID 65 (S): -2.418 0.061 -0.574 -0.151 0.051 -0.384 RESID 66 (E): 0.918 0.246 0.558 -2.201 0.283 0.264 RESID 67 (E): 6.288 -0.275 0.530 1.768 -0.736 0.391 RESID 68 (C): 2.314 -0.126 0.109 -0.801 0.901 -0.104 RESID 69 (T): 6.896 0.437 3.022 -0.161 0.122 -0.218 RESID 70 (V): 2.389 -0.277 1.025 2.722 -0.456 0.464 RESID 71 (A): -1.667 0.486 -1.112 -0.021 1.205 0.157 RESID 72 (W): -2.784 0.067 0.192 1.451 0.912 0.952 RESID 73 (G): 2.087 ----- 3.327 0.797 ----- -0.433 RESID 74 (V): -1.760 -0.131 -1.099 -0.267 -0.047 0.143 RESID 75 (C): 1.310 -0.169 -0.859 0.833 3.824 -0.398 RESID 76 (N): -3.048 0.184 0.262 1.549 0.086 -0.039 RESID 77 (H): 1.080 -0.064 -0.607 3.478 -0.808 0.201 RESID 78 (A): -0.793 -0.583 -0.044 -1.760 -1.728 -0.589 RESID 79 (F): -6.442 -0.032 1.400 -1.549 2.341 -0.434 RESID 80 (H): -1.309 -0.190 0.666 5.427 -1.381 0.080 RESID 81 (F): 3.096 0.055 2.301 -0.201 -0.212 0.652 RESID 82 (H): 1.670 0.262 0.305 -0.779 2.862 2.233 RESID 83 (C): 0.231 0.078 0.947 0.028 2.745 -1.587 RESID 84 (I): -1.287 0.390 -1.530 -3.422 0.452 -0.435 RESID 85 (S): 2.044 -0.058 -0.611 1.095 -0.518 -0.093 RESID 86 (R): -0.788 -0.036 0.930 1.340 0.345 -0.371 RESID 87 (W): 2.385 -0.068 -0.611 0.795 -0.174 0.140 RESID 88 (L): 0.016 0.687 -0.736 -0.715 0.490 0.090 RESID 89 (K): -0.760 0.047 0.724 0.293 -0.333 -0.497 RESID 90 (T): -3.908 0.161 0.278 0.182 0.318 0.107 RESID 91 (R): 2.245 -0.001 0.143 0.770 1.954 0.010 RESID 92 (Q): -0.761 0.218 1.896 0.382 -0.937 -0.095 RESID 93 (V): -2.782 0.331 -0.225 -0.990 0.516 -0.185 RESID 94 (C): 1.728 -0.176 ----- -3.835 3.776 -0.232 RESID 95 (P): ----- -0.042 0.168 -0.517 0.601 ----- RESID 96 (L): 1.177 0.141 0.171 -0.702 1.315 1.096 RESID 97 (D): -2.570 0.299 -0.118 0.572 1.705 -0.545 RESID 98 (N): -0.375 -0.200 -0.017 0.911 1.228 0.149 RESID 99 (R): 0.862 -0.115 1.145 1.485 -2.075 0.826 RESID 100 (E): -0.188 -0.137 0.494 0.399 0.024 0.030 RESID 101 (W): -2.853 -0.034 0.561 0.479 -0.699 0.366 RESID 102 (E): 4.968 0.019 0.266 0.988 0.119 -0.337 RESID 103 (F): -0.102 -0.520 0.116 1.797 0.204 0.092 RESID 104 (Q): -3.396 -0.045 -0.033 -1.367 0.694 0.163 RESID 105 (K): 4.758 -0.258 -0.367 0.781 -1.788 0.455 RESID 106 (Y): 3.467 0.100 1.636 -0.556 0.610 0.398 RESID 107 (G): 4.498 ----- -0.883 1.255 ----- 1.621 DATA CS_STAT_INFO N RMS: 3.037 ppm Count: 71 Average Difference: -0.337 +/- 3.040 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 75 Average Difference: 0.014 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 71 Average Difference: -0.403 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 1.531 ppm Count: 73 Average Difference: -0.132 +/- 1.536 ppm DATA CS_STAT_INFO CB RMS: 1.588 ppm Count: 71 Average Difference: -0.436 +/- 1.538 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 71 Average Difference: -0.033 +/- 0.628 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 35 (W): N 118.681 118.681 122.158 -3.477 RESID 35 (W): HA 4.643 4.643 4.869 -0.226 RESID 35 (W): C 175.833 175.833 175.265 0.568 RESID 35 (W): CA 56.900 56.900 56.172 0.728 RESID 35 (W): CB 29.375 29.375 31.525 -2.150 RESID 35 (W): H 7.831 7.831 8.436 -0.605 RESID 36 (D): N 121.178 121.178 122.259 -1.081 RESID 36 (D): HA 4.574 4.574 4.844 -0.270 RESID 36 (D): C 175.821 175.821 176.169 -0.348 RESID 36 (D): CA 54.622 54.622 53.794 0.828 RESID 36 (D): CB 41.150 41.150 42.594 -1.444 RESID 36 (D): H 8.111 8.111 8.651 -0.540 RESID 37 (I): N 120.177 120.177 115.561 4.616 RESID 37 (I): HA 4.156 4.156 4.334 -0.178 RESID 37 (I): C 175.817 175.817 174.897 0.920 RESID 37 (I): CA 61.638 61.638 61.181 0.457 RESID 37 (I): CB 39.034 39.034 38.553 0.481 RESID 37 (I): H 7.820 7.820 8.197 -0.377 RESID 38 (V): N 124.844 124.844 121.920 2.924 RESID 38 (V): HA 4.160 4.160 4.268 -0.108 RESID 38 (V): C 176.102 176.102 176.227 -0.125 RESID 38 (V): CA 62.055 62.055 61.448 0.607 RESID 38 (V): CB 32.764 32.764 33.521 -0.757 RESID 38 (V): H 8.203 8.203 7.551 0.652 RESID 39 (V): N 123.813 123.813 121.631 2.182 RESID 39 (V): HA 4.138 4.138 4.273 -0.135 RESID 39 (V): C 174.919 174.919 175.380 -0.461 RESID 39 (V): CA 62.605 62.605 61.346 1.259 RESID 39 (V): CB 32.825 32.825 31.883 0.942 RESID 39 (V): H 8.163 8.163 8.372 -0.209 RESID 40 (D): N 122.074 122.074 118.832 3.242 RESID 40 (D): HA 4.468 4.468 4.589 -0.121 RESID 40 (D): C 174.408 174.408 175.154 -0.746 RESID 40 (D): CA 54.389 54.389 54.663 -0.274 RESID 40 (D): CB 41.155 41.155 40.559 0.596 RESID 40 (D): H 8.154 8.154 8.334 -0.180 RESID 41 (N): N 115.983 115.983 115.631 0.352 RESID 41 (N): HA 4.762 4.762 4.958 -0.196 RESID 41 (N): C 174.643 174.643 173.760 0.883 RESID 41 (N): CA 52.326 52.326 51.601 0.725 RESID 41 (N): CB 40.384 40.384 40.968 -0.584 RESID 41 (N): H 7.901 7.901 7.466 0.435 RESID 42 (C): N 123.612 123.612 122.076 1.536 RESID 42 (C): HA 4.286 4.286 4.482 -0.196 RESID 42 (C): C 176.756 176.756 175.648 1.108 RESID 42 (C): CA 58.800 58.800 59.601 -0.801 RESID 42 (C): CB 30.773 30.773 26.547 4.226 RESID 42 (C): H 8.503 8.503 8.714 -0.211 RESID 43 (A): N 132.181 132.181 132.006 0.175 RESID 43 (A): HA 4.165 4.165 4.358 -0.193 RESID 43 (A): C 177.706 177.706 177.707 -0.001 RESID 43 (A): CA 53.643 53.643 53.862 -0.219 RESID 43 (A): CB 19.411 19.411 18.740 0.671 RESID 43 (A): H 9.493 9.493 8.921 0.572 RESID 44 (I): N 116.079 116.079 117.093 -1.014 RESID 44 (I): HA 3.796 3.796 3.840 -0.044 RESID 44 (I): C 176.208 176.208 176.710 -0.502 RESID 44 (I): CA 64.532 64.532 63.448 1.084 RESID 44 (I): CB 39.092 39.092 38.275 0.817 RESID 44 (I): H 7.956 7.956 7.833 0.123 RESID 45 (C): N 116.456 116.456 112.602 3.854 RESID 45 (C): HA 5.024 5.024 4.664 0.360 RESID 45 (C): C 175.747 175.747 175.160 0.587 RESID 45 (C): CA 59.181 59.181 57.458 1.723 RESID 45 (C): CB 32.878 32.878 29.753 3.125 RESID 45 (C): H 7.818 7.818 7.665 0.153 RESID 46 (R): N 117.125 117.125 119.677 -2.552 RESID 46 (R): HA 4.005 4.005 4.152 -0.147 RESID 46 (R): C 175.539 175.539 174.907 0.632 RESID 46 (R): CA 59.784 59.784 57.014 2.770 RESID 46 (R): CB 26.594 26.594 26.929 -0.335 RESID 46 (R): H 8.511 8.511 8.431 0.080 RESID 47 (N): N 121.377 121.377 115.840 5.537 RESID 47 (N): HA 5.012 5.012 5.151 -0.139 RESID 47 (N): C 175.537 175.537 173.660 1.877 RESID 47 (N): CA 49.022 49.022 51.184 -2.162 RESID 47 (N): CB 39.015 39.015 42.398 -3.383 RESID 47 (N): H 8.720 8.720 7.634 1.086 RESID 48 (H): N 122.235 122.235 119.438 2.797 RESID 48 (H): HA 4.499 4.499 4.533 -0.034 RESID 48 (H): C 177.722 177.722 175.842 1.880 RESID 48 (H): CA 58.872 58.872 57.171 1.701 RESID 48 (H): CB 30.720 30.720 31.197 -0.477 RESID 48 (H): H 9.226 9.226 8.795 0.431 RESID 49 (I): N 126.643 126.643 125.916 0.727 RESID 49 (I): HA 3.400 3.400 3.676 -0.276 RESID 49 (I): CA 61.488 61.488 62.636 -1.148 RESID 49 (I): CB 38.971 38.971 38.503 0.468 RESID 49 (I): H 7.991 7.991 7.967 0.024 RESID 50 (M): HA 4.268 4.268 4.158 0.110 RESID 50 (M): C 177.236 177.236 174.863 2.373 RESID 50 (M): CA 54.795 54.795 57.653 -2.858 RESID 50 (M): CB 31.357 31.357 32.070 -0.713 RESID 51 (D): N 121.143 121.143 118.143 3.000 RESID 51 (D): HA 5.013 5.013 4.752 0.261 RESID 51 (D): C 176.770 176.770 177.204 -0.434 RESID 51 (D): CA 50.103 50.103 54.084 -3.981 RESID 51 (D): CB 43.285 43.285 42.242 1.043 RESID 51 (D): H 7.854 7.854 7.756 0.098 RESID 52 (L): N 119.501 119.501 119.792 -0.291 RESID 52 (L): HA 4.346 4.346 4.249 0.097 RESID 52 (L): C 177.049 177.049 176.474 0.575 RESID 52 (L): CA 55.431 55.431 55.591 -0.160 RESID 52 (L): CB 43.355 43.355 42.806 0.549 RESID 52 (L): H 8.484 8.484 8.614 -0.130 RESID 53 (C): N 120.790 120.790 117.086 3.704 RESID 53 (C): HA 3.846 3.846 4.566 -0.720 RESID 53 (C): C 175.247 175.247 176.683 -1.436 RESID 53 (C): CA 57.831 57.831 58.102 -0.271 RESID 53 (C): CB 31.644 31.644 28.634 3.010 RESID 53 (C): H 8.151 8.151 8.135 0.016 RESID 54 (I): N 116.790 116.790 120.386 -3.596 RESID 54 (I): HA 3.935 3.935 3.735 0.200 RESID 54 (I): C 176.615 176.615 177.937 -1.322 RESID 54 (I): CA 63.906 63.906 65.424 -1.518 RESID 54 (I): CB 39.034 39.034 37.139 1.895 RESID 54 (I): H 6.626 6.626 8.778 -2.152 RESID 55 (E): N 123.451 123.451 119.865 3.586 RESID 55 (E): HA 4.154 4.154 4.221 -0.067 RESID 55 (E): C 179.075 179.075 178.788 0.287 RESID 55 (E): CA 59.781 59.781 59.355 0.426 RESID 55 (E): CB 30.464 30.464 29.550 0.914 RESID 55 (E): H 7.642 7.642 8.545 -0.903 RESID 56 (C): N 124.445 124.445 117.070 7.375 RESID 56 (C): HA 3.988 3.988 4.202 -0.214 RESID 56 (C): C 178.290 178.290 177.315 0.975 RESID 56 (C): CA 64.978 64.978 62.382 2.596 RESID 56 (C): CB 29.652 29.652 25.959 3.693 RESID 56 (C): H 8.676 8.676 8.254 0.422 RESID 57 (Q): N 117.736 117.736 120.305 -2.569 RESID 57 (Q): HA 3.892 3.892 4.009 -0.117 RESID 57 (Q): C 177.428 177.428 177.256 0.172 RESID 57 (Q): CA 58.872 58.872 58.580 0.292 RESID 57 (Q): CB 28.828 28.828 27.962 0.866 RESID 57 (Q): H 8.419 8.419 8.397 0.022 RESID 58 (A): N 119.578 119.578 121.143 -1.565 RESID 58 (A): HA 4.277 4.277 4.067 0.210 RESID 58 (A): C 178.087 178.087 178.752 -0.665 RESID 58 (A): CA 53.522 53.522 53.963 -0.441 RESID 58 (A): CB 19.017 19.017 18.611 0.406 RESID 58 (A): H 7.335 7.335 7.634 -0.299 RESID 59 (N): N 116.209 116.209 116.875 -0.666 RESID 59 (N): HA 4.818 4.818 4.459 0.359 RESID 59 (N): C 175.372 175.372 175.575 -0.203 RESID 59 (N): CA 52.658 52.658 54.544 -1.886 RESID 59 (N): CB 39.109 39.109 39.314 -0.205 RESID 59 (N): H 7.617 7.617 8.326 -0.709 RESID 60 (Q): N 120.078 120.078 117.965 2.113 RESID 60 (Q): HA 4.212 4.212 3.952 0.260 RESID 60 (Q): C 176.218 176.218 173.887 2.331 RESID 60 (Q): CA 57.310 57.310 56.013 1.297 RESID 60 (Q): CB 28.650 28.650 27.844 0.806 RESID 60 (Q): H 8.116 8.116 7.940 0.176 RESID 61 (A): N 122.298 122.298 126.693 -4.395 RESID 61 (A): HA 4.318 4.318 4.275 0.043 RESID 61 (A): C 177.964 177.964 178.213 -0.249 RESID 61 (A): CA 53.440 53.440 52.342 1.098 RESID 61 (A): CB 18.652 18.652 19.652 -1.000 RESID 61 (A): H 8.345 8.345 7.912 0.433 RESID 62 (S): N 113.232 113.232 118.212 -4.980 RESID 62 (S): HA 4.454 4.454 4.216 0.238 RESID 62 (S): C 174.747 174.747 175.403 -0.656 RESID 62 (S): CA 58.197 58.197 60.477 -2.280 RESID 62 (S): CB 63.906 63.906 62.875 1.031 RESID 62 (S): H 8.011 8.011 8.953 -0.942 RESID 63 (A): N 125.573 125.573 124.500 1.073 RESID 63 (A): HA 4.183 4.183 4.284 -0.101 RESID 63 (A): C 178.091 178.091 176.626 1.465 RESID 63 (A): CA 53.006 53.006 53.344 -0.338 RESID 63 (A): CB 18.756 18.756 19.214 -0.458 RESID 63 (A): H 8.323 8.323 8.148 0.175 RESID 64 (T): N 111.006 111.006 110.820 0.186 RESID 64 (T): HA 4.495 4.495 4.578 -0.083 RESID 64 (T): C 175.346 175.346 173.446 1.900 RESID 64 (T): CA 61.903 61.903 61.773 0.130 RESID 64 (T): CB 69.903 69.903 72.222 -2.319 RESID 64 (T): H 8.071 8.071 7.395 0.676 RESID 65 (S): N 118.037 118.037 118.093 -0.056 RESID 65 (S): HA 4.524 4.524 4.567 -0.043 RESID 65 (S): C 175.131 175.131 174.990 0.141 RESID 65 (S): CA 59.795 59.795 59.498 0.297 RESID 65 (S): CB 63.833 63.833 63.761 0.072 RESID 65 (S): H 8.328 8.328 8.752 -0.424 RESID 66 (E): N 121.505 121.505 121.327 0.178 RESID 66 (E): HA 4.314 4.314 4.148 0.166 RESID 66 (E): C 176.394 176.394 175.412 0.982 RESID 66 (E): CA 56.995 56.995 58.666 -1.671 RESID 66 (E): CB 30.310 30.310 29.876 0.434 RESID 66 (E): H 8.368 8.368 8.642 -0.274 RESID 67 (E): N 119.409 119.409 113.539 5.870 RESID 67 (E): HA 4.291 4.291 4.737 -0.446 RESID 67 (E): C 175.079 175.079 175.106 -0.027 RESID 67 (E): CA 56.480 56.480 54.873 1.607 RESID 67 (E): CB 29.931 29.931 31.286 -1.355 RESID 67 (E): H 8.074 8.074 7.888 0.186 RESID 68 (C): N 126.937 126.937 122.669 4.268 RESID 68 (C): HA 4.288 4.288 4.912 -0.624 RESID 68 (C): C 174.423 174.423 174.250 0.173 RESID 68 (C): CA 59.809 59.809 59.561 0.248 RESID 68 (C): CB 28.670 28.670 29.294 -0.624 RESID 68 (C): H 8.340 8.340 8.366 -0.026 RESID 69 (T): N 116.442 116.442 110.073 6.369 RESID 69 (T): HA 4.891 4.891 4.927 -0.036 RESID 69 (T): C 175.561 175.561 173.029 2.532 RESID 69 (T): CA 60.817 60.817 60.760 0.057 RESID 69 (T): CB 71.654 71.654 71.942 -0.288 RESID 69 (T): H 7.497 7.497 7.922 -0.425 RESID 70 (V): N 123.637 123.637 122.769 0.868 RESID 70 (V): HA 4.335 4.335 4.745 -0.410 RESID 70 (V): C 174.368 174.368 172.514 1.854 RESID 70 (V): CA 62.942 62.942 60.568 2.374 RESID 70 (V): CB 33.897 33.897 36.362 -2.465 RESID 70 (V): H 8.862 8.862 9.166 -0.304 RESID 71 (A): N 128.540 128.540 128.388 0.152 RESID 71 (A): HA 5.286 5.286 5.161 0.125 RESID 71 (A): C 174.520 174.520 175.488 -0.968 RESID 71 (A): CA 50.772 50.772 50.519 0.253 RESID 71 (A): CB 23.975 23.975 22.853 1.122 RESID 71 (A): H 9.247 9.247 9.081 0.166 RESID 72 (W): N 120.167 120.167 122.705 -2.538 RESID 72 (W): HA 5.420 5.420 5.326 0.094 RESID 72 (W): C 177.182 177.182 176.850 0.332 RESID 72 (W): CA 56.763 56.763 55.295 1.468 RESID 72 (W): CB 32.630 32.630 32.005 0.625 RESID 72 (W): H 9.065 9.065 9.286 -0.221 RESID 73 (G): N 110.755 110.755 108.584 2.171 RESID 73 (G): C 177.914 177.914 174.616 3.298 RESID 73 (G): CA 44.167 44.167 43.404 0.763 RESID 73 (G): H 9.128 9.128 9.498 -0.370 RESID 74 (V): N 122.747 122.747 124.732 -1.985 RESID 74 (V): HA 3.836 3.836 3.743 0.093 RESID 74 (V): C 176.014 176.014 176.776 -0.762 RESID 74 (V): CA 64.993 64.993 65.264 -0.271 RESID 74 (V): CB 31.720 31.720 31.782 -0.062 RESID 74 (V): H 8.299 8.299 8.144 0.155 RESID 75 (C): N 116.720 116.720 115.439 1.281 RESID 75 (C): HA 4.295 4.295 4.369 -0.074 RESID 75 (C): C 174.359 174.359 175.458 -1.099 RESID 75 (C): CA 58.217 58.217 57.726 0.491 RESID 75 (C): CB 29.701 29.701 25.585 4.116 RESID 75 (C): H 7.567 7.567 8.023 -0.456 RESID 76 (N): N 114.522 114.522 118.124 -3.602 RESID 76 (N): HA 4.434 4.434 4.183 0.251 RESID 76 (N): C 173.726 173.726 173.145 0.581 RESID 76 (N): CA 55.652 55.652 54.182 1.470 RESID 76 (N): CB 36.948 36.948 36.607 0.341 RESID 76 (N): H 8.060 8.060 7.868 0.192 RESID 77 (H): N 117.754 117.754 115.742 2.012 RESID 77 (H): HA 4.717 4.717 4.785 -0.068 RESID 77 (H): C 172.650 172.650 173.253 -0.603 RESID 77 (H): CA 57.826 57.826 54.499 3.327 RESID 77 (H): CB 32.889 32.889 33.370 -0.481 RESID 77 (H): H 7.797 7.797 7.608 0.189 RESID 78 (A): N 122.889 122.889 122.589 0.300 RESID 78 (A): HA 4.949 4.949 5.466 -0.517 RESID 78 (A): C 174.873 174.873 175.034 -0.161 RESID 78 (A): CA 49.529 49.529 51.486 -1.957 RESID 78 (A): CB 20.077 20.077 22.070 -1.993 RESID 78 (A): H 7.811 7.811 8.268 -0.457 RESID 79 (F): N 113.618 113.618 119.974 -6.356 RESID 79 (F): HA 4.699 4.699 4.739 -0.040 RESID 79 (F): C 176.138 176.138 174.537 1.601 RESID 79 (F): CA 55.349 55.349 56.934 -1.585 RESID 79 (F): CB 45.586 45.586 43.226 2.360 RESID 79 (F): H 8.377 8.377 9.007 -0.630 RESID 80 (H): N 118.823 118.823 120.117 -1.294 RESID 80 (H): HA 4.829 4.829 4.848 -0.019 RESID 80 (H): C 177.268 177.268 176.486 0.782 RESID 80 (H): CA 60.949 60.949 56.096 4.853 RESID 80 (H): CB 29.735 29.735 30.798 -1.063 RESID 80 (H): H 8.429 8.429 8.411 0.018 RESID 81 (F): N 129.040 129.040 126.139 2.901 RESID 81 (F): HA 4.339 4.339 4.215 0.124 RESID 81 (F): C 178.911 178.911 176.736 2.175 RESID 81 (F): CA 61.838 61.838 62.146 -0.308 RESID 81 (F): CB 39.056 39.056 39.462 -0.405 RESID 81 (F): H 9.881 9.881 8.497 1.384 RESID 82 (H): N 120.611 120.611 118.957 1.654 RESID 82 (H): HA 4.286 4.286 4.012 0.274 RESID 82 (H): C 177.694 177.694 177.246 0.448 RESID 82 (H): CA 58.904 58.904 59.939 -1.035 RESID 82 (H): CB 32.833 32.833 29.890 2.943 RESID 82 (H): H 10.457 10.457 8.578 1.879 RESID 83 (C): N 117.628 117.628 117.644 -0.016 RESID 83 (C): HA 4.154 4.154 4.046 0.108 RESID 83 (C): C 177.768 177.768 177.034 0.734 RESID 83 (C): CA 62.968 62.968 62.380 0.588 RESID 83 (C): CB 28.904 28.904 26.209 2.695 RESID 83 (C): H 6.933 6.933 8.422 -1.489 RESID 84 (I): N 119.139 119.139 120.467 -1.328 RESID 84 (I): HA 3.842 3.842 3.412 0.430 RESID 84 (I): C 175.705 175.705 177.060 -1.355 RESID 84 (I): CA 59.877 59.877 63.489 -3.612 RESID 84 (I): CB 38.077 38.077 37.637 0.440 RESID 84 (I): H 8.290 8.290 8.761 -0.471 RESID 85 (S): N 118.224 118.224 116.689 1.535 RESID 85 (S): HA 3.995 3.995 3.871 0.124 RESID 85 (S): C 176.097 176.097 176.346 -0.249 RESID 85 (S): CA 62.841 62.841 62.543 0.298 RESID 85 (S): CB 62.009 62.009 62.486 -0.477 RESID 85 (S): H 8.157 8.157 8.254 -0.097 RESID 86 (R): N 120.496 120.496 121.398 -0.902 RESID 86 (R): HA 4.024 4.024 4.041 -0.017 RESID 86 (R): C 179.382 179.382 178.275 1.107 RESID 86 (R): CA 59.865 59.865 58.496 1.369 RESID 86 (R): CB 29.860 29.860 29.639 0.221 RESID 86 (R): H 7.174 7.174 7.829 -0.655 RESID 87 (W): N 123.951 123.951 122.383 1.568 RESID 87 (W): HA 4.159 4.159 4.285 -0.126 RESID 87 (W): C 177.572 177.572 178.415 -0.843 RESID 87 (W): CA 60.924 60.924 60.353 0.571 RESID 87 (W): CB 29.246 29.246 29.265 -0.019 RESID 87 (W): H 7.981 7.981 8.262 -0.281 RESID 88 (L): N 116.707 116.707 117.632 -0.925 RESID 88 (L): HA 4.763 4.763 4.223 0.540 RESID 88 (L): C 178.008 178.008 178.728 -0.720 RESID 88 (L): CA 55.728 55.728 56.562 -0.834 RESID 88 (L): CB 42.196 42.196 41.669 0.527 RESID 88 (L): H 8.246 8.246 8.244 0.002 RESID 89 (K): N 117.240 117.240 118.703 -1.463 RESID 89 (K): HA 4.081 4.081 4.028 0.053 RESID 89 (K): C 178.385 178.385 177.862 0.523 RESID 89 (K): CA 58.911 58.911 58.917 -0.006 RESID 89 (K): CB 32.304 32.304 32.633 -0.329 RESID 89 (K): H 7.309 7.309 7.779 -0.470 RESID 90 (T): N 106.446 106.446 108.106 -1.660 RESID 90 (T): HA 4.383 4.383 4.179 0.204 RESID 90 (T): C 173.919 173.919 175.133 -1.214 RESID 90 (T): CA 62.069 62.069 63.195 -1.126 RESID 90 (T): CB 70.133 70.133 70.051 0.082 RESID 90 (T): H 7.452 7.452 7.415 0.037 RESID 91 (R): N 121.616 121.616 120.542 1.074 RESID 91 (R): HA 4.405 4.405 4.442 -0.037 RESID 91 (R): C 174.754 174.754 175.463 -0.709 RESID 91 (R): CA 54.833 54.833 53.877 0.956 RESID 91 (R): CB 33.885 33.885 32.349 1.536 RESID 91 (R): H 7.426 7.426 7.790 -0.364 RESID 92 (Q): N 118.161 118.161 120.187 -2.026 RESID 92 (Q): HA 4.708 4.708 4.316 0.392 RESID 92 (Q): C 176.437 176.437 174.902 1.535 RESID 92 (Q): CA 55.783 55.783 57.453 -1.670 RESID 92 (Q): CB 28.958 28.958 29.907 -0.949 RESID 92 (Q): H 8.526 8.526 8.642 -0.116 RESID 93 (V): N 109.557 109.557 112.010 -2.453 RESID 93 (V): HA 5.065 5.065 4.989 0.076 RESID 93 (V): C 174.806 174.806 175.246 -0.440 RESID 93 (V): CA 58.348 58.348 59.185 -0.837 RESID 93 (V): CB 35.308 35.308 34.505 0.803 RESID 93 (V): H 7.083 7.083 7.161 -0.078 RESID 94 (C): N 123.889 123.889 122.089 1.800 RESID 94 (C): HA 4.504 4.504 4.549 -0.045 RESID 94 (C): CA 56.860 56.860 61.131 -4.271 RESID 94 (C): CB 30.765 30.765 26.563 4.202 RESID 94 (C): H 9.020 9.020 9.229 -0.209 RESID 95 (P): HA 4.080 4.080 3.806 0.274 RESID 95 (P): C 177.037 177.037 175.883 1.154 RESID 95 (P): CA 63.998 63.998 64.811 -0.813 RESID 95 (P): CB 31.662 31.662 30.738 0.924 RESID 96 (L): N 118.497 118.497 117.089 1.408 RESID 96 (L): HA 4.316 4.316 3.833 0.483 RESID 96 (L): C 177.797 177.797 177.697 0.100 RESID 96 (L): CA 55.812 55.812 56.769 -0.957 RESID 96 (L): CB 43.074 43.074 41.428 1.646 RESID 96 (L): H 8.798 8.798 7.493 1.305 RESID 97 (D): N 114.958 114.958 118.466 -3.508 RESID 97 (D): HA 4.952 4.952 4.573 0.379 RESID 97 (D): C 175.946 175.946 176.444 -0.498 RESID 97 (D): CA 54.712 54.712 55.286 -0.574 RESID 97 (D): CB 43.183 43.183 40.803 2.380 RESID 97 (D): H 7.396 7.396 8.118 -0.722 RESID 98 (N): N 115.407 115.407 114.405 1.002 RESID 98 (N): HA 4.424 4.424 4.426 -0.002 RESID 98 (N): C 173.934 173.934 174.284 -0.350 RESID 98 (N): CA 55.302 55.302 54.112 1.190 RESID 98 (N): CB 38.996 38.996 37.406 1.590 RESID 98 (N): H 8.332 8.332 7.955 0.377 RESID 99 (R): N 119.005 119.005 120.241 -1.236 RESID 99 (R): HA 4.472 4.472 4.630 -0.158 RESID 99 (R): C 176.631 176.631 174.607 2.024 RESID 99 (R): CA 55.821 55.821 55.089 0.732 RESID 99 (R): CB 30.970 30.970 32.284 -1.314 RESID 99 (R): H 8.825 8.825 8.169 0.656 RESID 100 (E): N 122.676 122.676 125.082 -2.406 RESID 100 (E): HA 4.150 4.150 4.275 -0.125 RESID 100 (E): C 176.647 176.647 175.501 1.146 RESID 100 (E): CA 58.348 58.348 57.161 1.187 RESID 100 (E): CB 29.734 29.734 30.363 -0.629 RESID 100 (E): H 8.869 8.869 8.701 0.168 RESID 101 (W): N 126.288 126.288 129.847 -3.559 RESID 101 (W): HA 4.603 4.603 4.593 0.010 RESID 101 (W): C 175.786 175.786 175.205 0.581 RESID 101 (W): CA 57.935 57.935 58.031 -0.096 RESID 101 (W): CB 29.758 29.758 29.984 -0.226 RESID 101 (W): H 8.437 8.437 7.958 0.479 RESID 102 (E): N 127.912 127.912 124.667 3.245 RESID 102 (E): HA 4.272 4.272 4.253 0.019 RESID 102 (E): C 174.791 174.791 174.718 0.073 RESID 102 (E): CA 54.724 54.724 54.062 0.662 RESID 102 (E): CB 33.255 33.255 33.271 -0.016 RESID 102 (E): H 7.319 7.319 7.542 -0.223 RESID 103 (F): N 122.445 122.445 122.951 -0.506 RESID 103 (F): HA 4.368 4.368 4.828 -0.460 RESID 103 (F): C 176.419 176.419 176.327 0.092 RESID 103 (F): CA 60.070 60.070 58.458 1.612 RESID 103 (F): CB 39.874 39.874 38.944 0.930 RESID 103 (F): H 8.827 8.827 8.813 0.014 RESID 104 (Q): N 122.896 122.896 126.276 -3.380 RESID 104 (Q): HA 4.286 4.286 4.263 0.023 RESID 104 (Q): C 175.487 175.487 176.020 -0.533 RESID 104 (Q): CA 56.270 56.270 57.828 -1.558 RESID 104 (Q): CB 30.546 30.546 30.296 0.250 RESID 104 (Q): H 9.119 9.119 8.977 0.142 RESID 105 (K): N 121.917 121.917 114.230 7.687 RESID 105 (K): HA 4.436 4.436 4.498 -0.062 RESID 105 (K): C 175.219 175.219 173.993 1.226 RESID 105 (K): CA 56.282 56.282 56.425 -0.142 RESID 105 (K): CB 33.804 33.804 35.237 -1.433 RESID 105 (K): H 8.308 8.308 7.782 0.526 RESID 106 (Y): N 121.451 121.451 119.739 1.712 RESID 106 (Y): HA 4.814 4.814 5.278 -0.464 RESID 106 (Y): C 176.017 176.017 174.252 1.765 RESID 106 (Y): CA 57.828 57.828 56.101 1.727 RESID 106 (Y): CB 39.606 39.606 41.442 -1.836 RESID 106 (Y): H 8.431 8.431 8.064 0.367 RESID 107 (G): N 110.965 110.965 109.182 1.783 RESID 107 (G): C 172.723 172.723 172.630 0.093 RESID 107 (G): CA 45.282 45.282 44.672 0.610 RESID 107 (G): H 8.395 8.395 9.050 -0.655 N HA C CA CB H RESID 36 (D): -1.081 -0.270 -0.348 0.828 -1.444 -0.540 RESID 37 (I): 4.616 -0.178 0.920 0.457 0.481 -0.377 RESID 38 (V): 2.924 -0.108 -0.125 0.607 -0.757 0.652 RESID 39 (V): 2.182 -0.135 -0.461 1.259 0.942 -0.209 RESID 40 (D): 3.242 -0.121 -0.746 -0.274 0.596 -0.180 RESID 41 (N): 0.352 -0.196 0.883 0.725 -0.584 0.435 RESID 42 (C): 1.536 -0.196 1.108 -0.801 4.226 -0.211 RESID 43 (A): 0.175 -0.193 -0.001 -0.219 0.671 0.572 RESID 44 (I): -1.014 -0.044 -0.502 1.084 0.817 0.123 RESID 45 (C): 3.854 0.360 0.587 1.723 3.125 0.153 RESID 46 (R): -2.552 -0.147 0.632 2.770 -0.335 0.080 RESID 47 (N): 5.537 -0.139 1.877 -2.162 -3.383 1.086 RESID 48 (H): 2.797 -0.034 1.880 1.701 -0.477 0.431 RESID 49 (I): 0.727 -0.276 ----- -1.148 0.468 0.024 RESID 50 (M): ----- 0.110 2.373 -2.858 -0.713 ----- RESID 51 (D): 3.000 0.261 -0.434 -3.981 1.043 0.098 RESID 52 (L): -0.291 0.097 0.575 -0.160 0.549 -0.130 RESID 53 (C): 3.704 -0.720 -1.436 -0.271 3.010 0.016 RESID 54 (I): -3.596 0.200 -1.322 -1.518 1.895 -2.152 RESID 55 (E): 3.586 -0.067 0.287 0.426 0.914 -0.903 RESID 56 (C): 7.375 -0.214 0.975 2.596 3.693 0.422 RESID 57 (Q): -2.569 -0.117 0.172 0.292 0.866 0.022 RESID 58 (A): -1.565 0.210 -0.665 -0.441 0.406 -0.299 RESID 59 (N): -0.666 0.359 -0.203 -1.886 -0.205 -0.709 RESID 60 (Q): 2.113 0.260 2.331 1.297 0.806 0.176 RESID 61 (A): -4.395 0.043 -0.249 1.098 -1.000 0.433 RESID 62 (S): -4.980 0.238 -0.656 -2.280 1.031 -0.942 RESID 63 (A): 1.073 -0.101 1.465 -0.338 -0.458 0.175 RESID 64 (T): 0.186 -0.083 1.900 0.130 -2.319 0.676 RESID 65 (S): -0.056 -0.043 0.141 0.297 0.072 -0.424 RESID 66 (E): 0.178 0.166 0.982 -1.671 0.434 -0.274 RESID 67 (E): 5.870 -0.446 -0.027 1.607 -1.355 0.186 RESID 68 (C): 4.268 -0.624 0.173 0.248 -0.624 -0.026 RESID 69 (T): 6.369 -0.036 2.532 0.057 -0.288 -0.425 RESID 70 (V): 0.868 -0.410 1.854 2.374 -2.465 -0.304 RESID 71 (A): 0.152 0.125 -0.968 0.253 1.122 0.166 RESID 72 (W): -2.538 0.094 0.332 1.468 0.625 -0.221 RESID 73 (G): 2.171 ----- 3.298 0.763 ----- -0.370 RESID 74 (V): -1.985 0.093 -0.762 -0.271 -0.062 0.155 RESID 75 (C): 1.281 -0.074 -1.099 0.491 4.116 -0.456 RESID 76 (N): -3.602 0.251 0.581 1.470 0.341 0.192 RESID 77 (H): 2.012 -0.068 -0.603 3.327 -0.481 0.189 RESID 78 (A): 0.300 -0.517 -0.161 -1.957 -1.993 -0.457 RESID 79 (F): -6.356 -0.040 1.601 -1.585 2.360 -0.630 RESID 80 (H): -1.294 -0.019 0.782 4.853 -1.063 0.018 RESID 81 (F): 2.901 0.124 2.175 -0.308 -0.405 1.384 RESID 82 (H): 1.654 0.274 0.448 -1.035 2.943 1.879 RESID 83 (C): -0.016 0.108 0.734 0.588 2.695 -1.489 RESID 84 (I): -1.328 0.430 -1.355 -3.612 0.440 -0.471 RESID 85 (S): 1.535 0.124 -0.249 0.298 -0.477 -0.097 RESID 86 (R): -0.902 -0.017 1.107 1.369 0.221 -0.655 RESID 87 (W): 1.568 -0.126 -0.843 0.571 -0.019 -0.281 RESID 88 (L): -0.925 0.540 -0.720 -0.834 0.527 0.002 RESID 89 (K): -1.463 0.053 0.523 -0.006 -0.329 -0.470 RESID 90 (T): -1.660 0.204 -1.214 -1.126 0.082 0.037 RESID 91 (R): 1.074 -0.037 -0.709 0.956 1.536 -0.364 RESID 92 (Q): -2.026 0.392 1.535 -1.670 -0.949 -0.116 RESID 93 (V): -2.453 0.076 -0.440 -0.837 0.803 -0.078 RESID 94 (C): 1.800 -0.045 ----- -4.271 4.202 -0.209 RESID 95 (P): ----- 0.274 1.154 -0.813 0.924 ----- RESID 96 (L): 1.408 0.483 0.100 -0.957 1.646 1.305 RESID 97 (D): -3.508 0.379 -0.498 -0.574 2.380 -0.722 RESID 98 (N): 1.002 -0.002 -0.350 1.190 1.590 0.377 RESID 99 (R): -1.236 -0.158 2.024 0.732 -1.314 0.656 RESID 100 (E): -2.406 -0.125 1.146 1.187 -0.629 0.168 RESID 101 (W): -3.559 0.010 0.581 -0.096 -0.226 0.479 RESID 102 (E): 3.245 0.019 0.073 0.662 -0.016 -0.223 RESID 103 (F): -0.506 -0.460 0.092 1.612 0.930 0.014 RESID 104 (Q): -3.380 0.023 -0.533 -1.558 0.250 0.142 RESID 105 (K): 7.687 -0.062 1.226 -0.142 -1.433 0.526 RESID 106 (Y): 1.712 -0.464 1.765 1.727 -1.836 0.367 RESID 107 (G): 1.783 ----- 0.093 0.610 ----- -0.655 DATA CS_STAT_INFO N RMS: 2.946 ppm Count: 71 Average Difference: -0.457 +/- 2.931 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 75 Average Difference: 0.036 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 1.131 ppm Count: 71 Average Difference: -0.393 +/- 1.068 ppm DATA CS_STAT_INFO CA RMS: 1.586 ppm Count: 73 Average Difference: -0.065 +/- 1.596 ppm DATA CS_STAT_INFO CB RMS: 1.615 ppm Count: 71 Average Difference: -0.366 +/- 1.584 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 71 Average Difference: 0.040 +/- 0.603 ppm