For BMRB entry 18220: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 122.076 -1.540 RESID 2 (D): CA 55.918 55.918 54.564 1.354 RESID 2 (D): CB 37.959 37.959 41.583 -3.624 RESID 2 (D): H 7.863 7.863 8.394 -0.531 RESID 3 (L): N 121.414 121.414 124.557 -3.143 RESID 3 (L): C 176.162 176.162 176.611 -0.449 RESID 3 (L): CA 57.600 57.600 54.795 2.805 RESID 3 (L): CB 41.657 41.657 41.358 0.298 RESID 3 (L): H 8.285 8.285 8.351 -0.066 RESID 4 (I): N 118.854 118.854 120.170 -1.316 RESID 4 (I): HA 3.740 3.740 4.646 -0.906 RESID 4 (I): C 175.228 175.228 176.198 -0.970 RESID 4 (I): CA 64.500 64.500 59.515 4.985 RESID 4 (I): CB 37.102 37.102 39.883 -2.781 RESID 4 (I): H 8.031 8.031 7.749 0.282 RESID 5 (G): N 107.478 107.478 108.156 -0.678 RESID 5 (G): C 174.424 174.424 174.874 -0.450 RESID 5 (G): CA 47.059 47.059 45.221 1.838 RESID 5 (G): H 8.148 8.148 8.275 -0.127 RESID 6 (F): N 122.774 122.774 126.501 -3.727 RESID 6 (F): HA 4.480 4.480 4.431 0.049 RESID 6 (F): C 175.113 175.113 176.889 -1.776 RESID 6 (F): CA 60.017 60.017 60.200 -0.183 RESID 6 (F): CB 38.774 38.774 39.717 -0.943 RESID 6 (F): H 8.194 8.194 8.620 -0.426 RESID 7 (G): N 107.938 107.938 108.025 -0.087 RESID 7 (G): C 171.838 171.838 175.754 -3.916 RESID 7 (G): CA 47.100 47.100 47.496 -0.396 RESID 7 (G): H 8.697 8.697 8.672 0.025 RESID 8 (Y): N 121.785 121.785 122.388 -0.603 RESID 8 (Y): HA 4.150 4.150 4.058 0.092 RESID 8 (Y): C 174.180 174.180 177.880 -3.700 RESID 8 (Y): CA 61.300 61.300 60.581 0.719 RESID 8 (Y): CB 37.959 37.959 37.952 0.007 RESID 8 (Y): H 8.710 8.710 8.355 0.355 RESID 9 (A): N 120.233 120.233 120.294 -0.061 RESID 9 (A): HA 3.950 3.950 3.864 0.086 RESID 9 (A): C 178.059 178.059 178.844 -0.785 RESID 9 (A): CA 54.872 54.872 54.951 -0.079 RESID 9 (A): CB 17.562 17.562 17.646 -0.084 RESID 9 (A): H 7.843 7.843 8.129 -0.286 RESID 10 (A): N 121.797 121.797 121.295 0.502 RESID 10 (A): HA 3.950 3.950 3.996 -0.046 RESID 10 (A): C 176.191 176.191 179.541 -3.350 RESID 10 (A): CA 54.600 54.600 54.364 0.236 RESID 10 (A): CB 17.562 17.562 17.771 -0.209 RESID 10 (A): H 8.212 8.212 7.315 0.897 RESID 11 (L): N 119.442 119.442 121.105 -1.663 RESID 11 (L): HA 3.937 3.937 4.001 -0.064 RESID 11 (L): C 176.694 176.694 178.808 -2.114 RESID 11 (L): CA 57.800 57.800 57.702 0.098 RESID 11 (L): CB 41.222 41.222 40.780 0.442 RESID 11 (L): H 8.065 8.065 7.837 0.228 RESID 12 (V): N 118.323 118.323 119.361 -1.038 RESID 12 (V): HA 3.640 3.640 3.586 0.054 RESID 12 (V): C 176.536 176.536 178.547 -2.011 RESID 12 (V): CA 65.400 65.400 66.692 -1.292 RESID 12 (V): CB 31.135 31.135 31.136 -0.000 RESID 12 (V): H 8.051 8.051 8.324 -0.273 RESID 13 (T): N 118.298 118.298 118.007 0.291 RESID 13 (T): HA 4.660 4.660 4.088 0.572 RESID 13 (T): C 173.734 173.734 176.923 -3.189 RESID 13 (T): CA 66.300 66.300 67.279 -0.979 RESID 13 (T): CB 67.775 67.775 68.541 -0.766 RESID 13 (T): H 7.944 7.944 8.091 -0.147 RESID 14 (F): N 121.328 121.328 121.074 0.254 RESID 14 (F): HA 4.340 4.340 4.115 0.225 RESID 14 (F): C 174.783 174.783 177.865 -3.082 RESID 14 (F): CA 60.500 60.500 61.541 -1.040 RESID 14 (F): CB 38.626 38.626 38.391 0.235 RESID 14 (F): H 8.567 8.567 8.395 0.172 RESID 15 (G): N 106.871 106.871 106.176 0.695 RESID 15 (G): C 172.858 172.858 176.195 -3.337 RESID 15 (G): CA 46.900 46.900 47.356 -0.456 RESID 15 (G): H 8.475 8.475 8.648 -0.173 RESID 16 (S): N 116.214 116.214 118.874 -2.660 RESID 16 (S): HA 4.280 4.280 3.998 0.282 RESID 16 (S): CA 60.300 60.300 61.649 -1.349 RESID 16 (S): CB 62.879 62.879 62.534 0.345 RESID 16 (S): H 7.963 7.963 8.319 -0.356 RESID 17 (I): N 121.024 121.024 122.326 -1.302 RESID 17 (I): HA 3.946 3.946 3.406 0.540 RESID 17 (I): C 173.935 173.935 178.400 -4.465 RESID 17 (I): CA 63.100 63.100 63.827 -0.727 RESID 17 (I): CB 38.107 38.107 36.639 1.468 RESID 17 (I): H 7.676 7.676 8.248 -0.572 RESID 18 (F): N 117.142 117.142 120.241 -3.099 RESID 18 (F): HA 4.430 4.430 4.094 0.336 RESID 18 (F): C 173.504 173.504 177.238 -3.734 RESID 18 (F): CA 58.500 58.500 60.959 -2.459 RESID 18 (F): CB 38.774 38.774 38.842 -0.068 RESID 18 (F): H 7.703 7.703 8.259 -0.556 RESID 19 (G): N 107.303 107.303 104.937 2.366 RESID 19 (G): C 171.593 171.593 174.257 -2.664 RESID 19 (G): CA 45.600 45.600 45.050 0.550 RESID 19 (G): H 7.722 7.722 7.517 0.205 RESID 20 (Y): N 119.862 119.862 119.489 0.373 RESID 20 (Y): HA 4.392 4.392 4.125 0.267 RESID 20 (Y): C 173.174 173.174 175.030 -1.856 RESID 20 (Y): CA 58.500 58.500 59.560 -1.060 RESID 20 (Y): CB 38.404 38.404 36.903 1.501 RESID 20 (Y): H 7.880 7.880 7.524 0.356 RESID 21 (K): N 122.335 122.335 120.521 1.814 RESID 21 (K): HA 4.390 4.390 4.512 -0.122 RESID 21 (K): C 173.547 173.547 175.050 -1.503 RESID 21 (K): CA 55.800 55.800 56.123 -0.323 RESID 21 (K): CB 32.396 32.396 32.887 -0.491 RESID 21 (K): H 7.934 7.934 8.214 -0.280 RESID 22 (R): N 120.612 120.612 121.528 -0.916 RESID 22 (R): C 173.547 173.547 175.961 -2.414 RESID 22 (R): CA 55.834 55.834 56.919 -1.085 RESID 22 (R): CB 30.101 30.101 31.146 -1.046 RESID 22 (R): H 7.905 7.905 8.373 -0.468 RESID 23 (R): N 121.748 121.748 120.533 1.215 RESID 23 (R): HA 4.310 4.310 4.194 0.116 RESID 23 (R): C 173.863 173.863 176.037 -2.174 RESID 23 (R): CA 55.800 55.800 56.858 -1.058 RESID 23 (R): CB 30.245 30.245 30.460 -0.215 RESID 23 (R): H 8.175 8.175 8.191 -0.016 RESID 24 (G): N 109.528 109.528 106.773 2.755 RESID 24 (G): C 171.752 171.752 173.653 -1.901 RESID 24 (G): CA 44.900 44.900 44.276 0.624 RESID 24 (G): H 8.264 8.264 8.418 -0.154 RESID 25 (G): N 108.563 108.563 108.395 0.168 RESID 25 (G): C 171.701 171.701 175.074 -3.373 RESID 25 (G): CA 44.600 44.600 44.926 -0.326 RESID 25 (G): H 8.208 8.208 8.048 0.160 RESID 26 (V): N 121.164 121.164 121.770 -0.606 RESID 26 (V): HA 4.010 4.010 3.890 0.120 RESID 26 (V): C 175.888 175.888 174.438 1.450 RESID 26 (V): CA 63.900 63.900 61.891 2.009 RESID 26 (V): CB 30.690 30.690 31.916 -1.226 RESID 26 (V): H 8.485 8.485 8.085 0.400 RESID 27 (P): C 177.660 177.660 177.048 0.612 RESID 27 (P): CA 61.847 61.847 64.135 -2.288 RESID 28 (S): N 116.023 116.023 108.695 7.328 RESID 28 (S): HA 4.280 4.280 4.431 -0.151 RESID 28 (S): CA 61.100 61.100 59.035 2.065 RESID 28 (S): H 7.948 7.948 7.802 0.146 RESID 29 (L): N 124.029 124.029 123.535 0.494 RESID 29 (L): HA 4.170 4.170 4.039 0.131 RESID 29 (L): C 176.132 176.132 178.882 -2.750 RESID 29 (L): CA 57.500 57.500 58.074 -0.574 RESID 29 (L): CB 42.038 42.038 41.621 0.417 RESID 29 (L): H 8.201 8.201 8.203 -0.002 RESID 30 (I): N 117.098 117.098 119.223 -2.125 RESID 30 (I): HA 4.370 4.370 3.676 0.694 RESID 30 (I): C 176.478 176.478 177.273 -0.795 RESID 30 (I): CA 63.079 63.079 64.500 -1.421 RESID 30 (I): CB 36.973 36.973 37.774 -0.801 RESID 30 (I): H 7.662 7.662 8.004 -0.342 RESID 31 (A): N 122.447 122.447 121.139 1.308 RESID 31 (A): HA 4.034 4.034 4.211 -0.177 RESID 31 (A): C 177.067 177.067 179.757 -2.690 RESID 31 (A): CA 55.962 55.962 55.516 0.446 RESID 31 (A): CB 17.856 17.856 17.604 0.252 RESID 31 (A): H 8.096 8.096 8.047 0.049 RESID 32 (G): N 104.056 104.056 106.857 -2.801 RESID 32 (G): C 174.251 174.251 176.444 -2.193 RESID 32 (G): CA 46.500 46.500 46.803 -0.303 RESID 32 (G): H 8.123 8.123 7.565 0.558 RESID 33 (L): N 123.250 123.250 123.287 -0.037 RESID 33 (L): HA 3.857 3.857 4.089 -0.232 RESID 33 (L): C 176.033 176.033 178.870 -2.837 RESID 33 (L): CA 56.668 56.668 58.456 -1.788 RESID 33 (L): CB 41.721 41.721 41.944 -0.223 RESID 33 (L): H 7.914 7.914 8.058 -0.144 RESID 34 (F): N 119.757 119.757 119.068 0.689 RESID 34 (F): HA 4.200 4.200 4.067 0.133 RESID 34 (F): C 174.374 174.374 177.705 -3.331 RESID 34 (F): CA 59.876 59.876 62.863 -2.987 RESID 34 (F): CB 38.834 38.834 38.416 0.418 RESID 34 (F): H 8.287 8.287 8.317 -0.030 RESID 35 (V): N 117.791 117.791 118.703 -0.912 RESID 35 (V): HA 3.610 3.610 3.620 -0.010 RESID 35 (V): C 176.205 176.205 178.292 -2.087 RESID 35 (V): CA 64.559 64.559 68.077 -3.518 RESID 35 (V): CB 31.432 31.432 31.543 -0.111 RESID 35 (V): H 8.235 8.235 8.441 -0.206 RESID 36 (G): N 108.551 108.551 106.598 1.953 RESID 36 (G): C 173.749 173.749 175.926 -2.177 RESID 36 (G): CA 46.083 46.083 47.329 -1.246 RESID 36 (G): H 8.178 8.178 8.086 0.092 RESID 37 (C): N 121.173 121.173 121.793 -0.620 RESID 37 (C): HA 4.180 4.180 4.030 0.150 RESID 37 (C): C 173.710 173.710 177.061 -3.351 RESID 37 (C): CA 63.000 63.000 64.524 -1.524 RESID 37 (C): CB 60.283 60.283 27.439 32.844 RESID 37 (C): H 8.253 8.253 8.113 0.140 RESID 38 (L): N 120.283 120.283 119.739 0.544 RESID 38 (L): HA 4.060 4.060 3.805 0.255 RESID 38 (L): C 176.679 176.679 179.266 -2.587 RESID 38 (L): CA 56.027 56.027 58.014 -1.987 RESID 38 (L): CB 41.464 41.464 41.445 0.019 RESID 38 (L): H 7.965 7.965 8.154 -0.189 RESID 39 (A): N 122.249 122.249 121.842 0.407 RESID 39 (A): HA 4.142 4.142 4.034 0.108 RESID 39 (A): C 177.915 177.915 179.526 -1.611 RESID 39 (A): CA 53.717 53.717 55.149 -1.432 RESID 39 (A): CB 17.985 17.985 18.079 -0.094 RESID 39 (A): H 8.066 8.066 8.297 -0.231 RESID 40 (G): N 107.377 107.377 107.249 0.128 RESID 40 (G): C 172.527 172.527 176.115 -3.588 RESID 40 (G): CA 45.450 45.450 47.135 -1.685 RESID 40 (G): H 8.172 8.172 8.456 -0.284 RESID 41 (Y): N 122.409 122.409 122.951 -0.542 RESID 41 (Y): HA 3.799 3.799 4.029 -0.230 RESID 41 (Y): C 174.208 174.208 178.553 -4.345 RESID 41 (Y): CA 59.245 59.245 61.507 -2.262 RESID 41 (Y): CB 37.936 37.936 38.174 -0.238 RESID 41 (Y): H 7.800 7.800 8.598 -0.798 RESID 42 (G): N 106.935 106.935 105.688 1.247 RESID 42 (G): C 172.642 172.642 175.701 -3.059 RESID 42 (G): CA 46.265 46.265 46.983 -0.718 RESID 42 (G): H 8.199 8.199 8.390 -0.191 RESID 43 (A): N 123.018 123.018 125.663 -2.645 RESID 43 (A): HA 4.150 4.150 4.198 -0.048 RESID 43 (A): C 176.398 176.398 179.532 -3.134 RESID 43 (A): CA 52.883 52.883 54.413 -1.530 RESID 43 (A): CB 18.241 18.241 18.515 -0.274 RESID 43 (A): H 7.758 7.758 8.163 -0.405 RESID 44 (Y): N 119.664 119.664 119.105 0.559 RESID 44 (Y): HA 4.318 4.318 4.331 -0.013 RESID 44 (Y): C 174.180 174.180 177.570 -3.390 RESID 44 (Y): CA 58.593 58.593 59.581 -0.988 RESID 44 (Y): CB 38.192 38.192 38.643 -0.451 RESID 44 (Y): H 7.920 7.920 8.095 -0.175 RESID 45 (R): N 119.516 119.516 119.275 0.241 RESID 45 (R): HA 3.930 3.930 4.135 -0.205 RESID 45 (R): C 174.423 174.423 176.466 -2.043 RESID 45 (R): CA 56.027 56.027 57.971 -1.944 RESID 45 (R): CB 30.173 30.173 31.344 -1.171 RESID 45 (R): H 7.956 7.956 7.902 0.054 RESID 46 (V): N 116.437 116.437 117.899 -1.462 RESID 46 (V): HA 4.060 4.060 3.856 0.204 RESID 46 (V): C 173.806 173.806 175.367 -1.561 RESID 46 (V): CA 62.300 62.300 63.408 -1.108 RESID 46 (V): CB 31.521 31.521 29.866 1.655 RESID 46 (V): H 7.489 7.489 8.167 -0.678 RESID 47 (S): N 117.185 117.185 119.222 -2.037 RESID 47 (S): HA 4.401 4.401 4.438 -0.037 RESID 47 (S): C 172.074 172.074 174.844 -2.770 RESID 47 (S): CA 58.133 58.133 59.230 -1.097 RESID 47 (S): CB 63.468 63.468 63.957 -0.489 RESID 47 (S): H 7.728 7.728 8.580 -0.852 RESID 48 (N): N 121.049 121.049 118.407 2.642 RESID 48 (N): HA 4.590 4.590 4.740 -0.150 RESID 48 (N): CA 53.600 53.600 53.355 0.245 RESID 48 (N): CB 38.641 38.641 39.511 -0.870 RESID 48 (N): H 8.228 8.228 8.239 -0.011 RESID 49 (D): N 120.276 120.276 121.730 -1.454 RESID 49 (D): HA 4.530 4.530 4.418 0.112 RESID 49 (D): CA 54.202 54.202 54.997 -0.795 RESID 49 (D): CB 40.374 40.374 41.556 -1.182 RESID 49 (D): H 8.192 8.192 8.191 0.001 RESID 50 (K): N 120.660 120.660 120.452 0.208 RESID 50 (K): HA 4.200 4.200 3.992 0.208 RESID 50 (K): C 173.474 173.474 176.917 -3.443 RESID 50 (K): CA 56.300 56.300 57.506 -1.206 RESID 50 (K): CB 32.034 32.034 33.061 -1.027 RESID 50 (K): H 8.003 8.003 8.117 -0.114 RESID 51 (R): N 121.278 121.278 116.960 4.318 RESID 51 (R): HA 4.200 4.200 4.279 -0.079 RESID 51 (R): C 173.303 173.303 176.412 -3.109 RESID 51 (R): CA 56.283 56.283 56.317 -0.034 RESID 51 (R): CB 30.238 30.238 30.993 -0.755 RESID 51 (R): H 8.091 8.091 8.264 -0.173 RESID 52 (D): N 121.185 121.185 118.830 2.355 RESID 52 (D): HA 4.615 4.615 4.457 0.158 RESID 52 (D): C 173.777 173.777 177.002 -3.225 RESID 52 (D): CA 53.979 53.979 54.937 -0.958 RESID 52 (D): CB 40.245 40.245 40.968 -0.723 RESID 52 (D): H 8.261 8.261 8.621 -0.360 RESID 53 (V): N 121.902 121.902 115.522 6.380 RESID 53 (V): HA 3.950 3.950 3.503 0.447 RESID 53 (V): C 173.279 173.279 177.542 -4.263 RESID 53 (V): CA 63.176 63.176 65.986 -2.810 RESID 53 (V): CB 32.099 32.099 30.500 1.599 RESID 53 (V): H 7.997 7.997 8.579 -0.582 RESID 54 (K): N 123.522 123.522 121.162 2.360 RESID 54 (K): HA 4.260 4.260 3.922 0.338 RESID 54 (K): C 174.481 174.481 178.652 -4.171 RESID 54 (K): CA 56.347 56.347 59.480 -3.133 RESID 54 (K): CB 32.099 32.099 32.505 -0.406 RESID 54 (K): H 8.054 8.054 8.069 -0.015 RESID 55 (V): N 120.647 120.647 116.642 4.005 RESID 55 (V): HA 3.947 3.947 3.616 0.331 RESID 55 (V): C 174.955 174.955 177.876 -2.921 RESID 55 (V): CA 64.600 64.600 66.127 -1.527 RESID 55 (V): CB 31.877 31.877 30.636 1.241 RESID 55 (V): H 8.225 8.225 7.688 0.537 RESID 56 (S): N 117.785 117.785 116.052 1.733 RESID 56 (S): HA 4.390 4.390 4.126 0.264 RESID 56 (S): C 172.300 172.300 176.760 -4.460 RESID 56 (S): CA 60.000 60.000 62.099 -2.099 RESID 56 (S): CB 62.879 62.879 62.716 0.163 RESID 56 (S): H 8.260 8.260 7.830 0.430 RESID 57 (L): N 123.318 123.318 122.090 1.228 RESID 57 (L): HA 4.090 4.090 4.038 0.052 RESID 57 (L): C 175.932 175.932 178.302 -2.370 RESID 57 (L): CA 57.502 57.502 57.745 -0.243 RESID 57 (L): CB 41.721 41.721 41.981 -0.260 RESID 57 (L): H 8.091 8.091 7.560 0.531 RESID 58 (F): N 118.020 118.020 118.967 -0.947 RESID 58 (F): HA 4.330 4.330 4.391 -0.061 RESID 58 (F): C 174.912 174.912 177.264 -2.352 RESID 58 (F): CA 60.600 60.600 61.326 -0.726 RESID 58 (F): CB 38.552 38.552 39.051 -0.499 RESID 58 (F): H 8.066 8.066 8.491 -0.425 RESID 59 (T): N 115.324 115.324 118.169 -2.845 RESID 59 (T): HA 4.310 4.310 3.959 0.351 RESID 59 (T): C 173.380 173.380 176.240 -2.860 RESID 59 (T): CA 66.313 66.313 68.008 -1.696 RESID 59 (T): CB 67.700 67.700 68.634 -0.934 RESID 59 (T): H 8.287 8.287 8.265 0.022 RESID 60 (A): N 123.621 123.621 124.474 -0.853 RESID 60 (A): HA 4.280 4.280 4.209 0.071 RESID 60 (A): C 176.978 176.978 179.134 -2.156 RESID 60 (A): CA 55.100 55.100 54.983 0.117 RESID 60 (A): CB 17.728 17.728 18.163 -0.435 RESID 60 (A): H 7.983 7.983 8.382 -0.399 RESID 61 (F): N 118.520 118.520 120.242 -1.722 RESID 61 (F): HA 4.260 4.260 4.098 0.162 RESID 61 (F): C 175.369 175.369 177.054 -1.685 RESID 61 (F): CA 60.179 60.179 61.802 -1.623 RESID 61 (F): CB 38.706 38.706 39.091 -0.385 RESID 61 (F): H 8.007 8.007 8.357 -0.350 RESID 62 (F): N 122.314 122.314 119.266 3.048 RESID 62 (F): HA 4.000 4.000 3.901 0.099 RESID 62 (F): C 174.697 174.697 177.335 -2.638 RESID 62 (F): CA 60.517 60.517 61.770 -1.253 RESID 62 (F): CB 38.770 38.770 38.736 0.034 RESID 62 (F): H 8.546 8.546 8.034 0.512 RESID 63 (L): N 119.399 119.399 120.473 -1.074 RESID 63 (L): HA 3.870 3.870 3.766 0.104 RESID 63 (L): C 175.774 175.774 178.756 -2.982 RESID 63 (L): CA 56.925 56.925 58.305 -1.380 RESID 63 (L): CB 41.207 41.207 41.426 -0.219 RESID 63 (L): H 8.396 8.396 8.180 0.216 RESID 64 (A): N 120.221 120.221 120.342 -0.121 RESID 64 (A): HA 3.960 3.960 3.855 0.105 RESID 64 (A): C 177.267 177.267 179.431 -2.164 RESID 64 (A): CA 54.600 54.600 55.265 -0.665 RESID 64 (A): CB 17.784 17.784 17.892 -0.108 RESID 64 (A): H 8.025 8.025 8.465 -0.440 RESID 65 (T): N 113.648 113.648 114.397 -0.749 RESID 65 (T): HA 3.980 3.980 3.836 0.144 RESID 65 (T): CA 66.291 66.291 66.345 -0.054 RESID 65 (T): CB 67.914 67.914 68.159 -0.244 RESID 65 (T): H 7.717 7.717 7.916 -0.199 RESID 66 (I): N 120.291 120.291 120.130 0.161 RESID 66 (I): HA 3.740 3.740 3.704 0.036 RESID 66 (I): C 174.951 174.951 176.969 -2.018 RESID 66 (I): CA 64.880 64.880 62.870 2.010 RESID 66 (I): CB 37.166 37.166 38.115 -0.949 RESID 66 (I): H 7.738 7.738 7.724 0.014 RESID 67 (M): N 117.618 117.618 118.983 -1.365 RESID 67 (M): HA 4.220 4.220 4.082 0.138 RESID 67 (M): C 175.142 175.142 177.902 -2.760 RESID 67 (M): CA 56.723 56.723 58.758 -2.035 RESID 67 (M): CB 31.951 31.951 33.377 -1.426 RESID 67 (M): H 7.823 7.823 7.962 -0.139 RESID 68 (G): N 107.110 107.110 105.649 1.461 RESID 68 (G): C 172.260 172.260 173.897 -1.637 RESID 68 (G): CA 45.800 45.800 45.077 0.723 RESID 68 (G): H 7.937 7.937 8.564 -0.627 RESID 69 (V): N 120.431 120.431 126.038 -5.607 RESID 69 (V): HA 4.220 4.220 4.092 0.128 RESID 69 (V): CA 63.900 63.900 61.326 2.574 RESID 69 (V): CB 31.506 31.506 31.300 0.206 RESID 69 (V): H 7.697 7.697 7.935 -0.238 RESID 70 (R): N 121.420 121.420 126.890 -5.470 RESID 70 (R): HA 3.810 3.810 4.125 -0.315 RESID 70 (R): CA 56.400 56.400 56.245 0.155 RESID 70 (R): CB 30.097 30.097 30.759 -0.662 RESID 70 (R): H 7.889 7.889 7.908 -0.019 RESID 71 (F): N 119.949 119.949 121.806 -1.857 RESID 71 (F): HA 4.510 4.510 4.249 0.261 RESID 71 (F): CA 58.600 58.600 59.674 -1.074 RESID 71 (F): CB 39.145 39.145 39.518 -0.373 RESID 71 (F): H 8.101 8.101 8.553 -0.452 RESID 72 (K): N 122.193 122.193 126.598 -4.405 RESID 72 (K): CA 56.800 56.800 55.084 1.716 RESID 72 (K): CB 32.322 32.322 34.257 -1.935 RESID 72 (K): H 8.090 8.090 7.823 0.267 RESID 73 (R): N 119.650 119.650 124.656 -5.006 RESID 73 (R): CA 56.089 56.089 56.997 -0.908 RESID 73 (R): CB 30.171 30.171 29.577 0.594 RESID 73 (R): H 8.052 8.052 8.239 -0.187 RESID 74 (S): N 115.734 115.734 118.556 -2.822 RESID 74 (S): CA 58.355 58.355 57.779 0.576 RESID 74 (S): CB 63.404 63.404 65.034 -1.630 RESID 74 (S): H 7.912 7.912 8.397 -0.485 RESID 75 (K): N 122.370 122.370 121.638 0.732 RESID 75 (K): CA 56.135 56.135 57.177 -1.042 RESID 75 (K): CB 32.175 32.175 32.680 -0.505 RESID 75 (K): H 8.067 8.067 8.350 -0.283 RESID 77 (I): N 119.592 119.592 118.496 1.096 RESID 77 (I): HA 3.810 3.810 4.365 -0.555 RESID 77 (I): CA 64.900 64.900 61.086 3.814 RESID 77 (I): CB 39.145 39.145 38.335 0.810 RESID 77 (I): H 7.837 7.837 8.424 -0.587 RESID 78 (M): N 121.645 121.645 122.911 -1.266 RESID 78 (M): CA 52.982 52.982 61.084 -8.102 RESID 78 (M): CB 32.173 32.173 29.886 2.287 RESID 78 (M): H 7.950 7.950 8.881 -0.931 RESID 79 (P): HA 4.140 4.140 4.491 -0.351 RESID 79 (P): C 173.921 173.921 178.357 -4.436 RESID 79 (P): CA 62.800 62.800 65.436 -2.636 RESID 79 (P): CB 31.136 31.136 31.201 -0.065 RESID 80 (A): N 124.431 124.431 121.219 3.212 RESID 80 (A): HA 4.400 4.400 4.217 0.183 RESID 80 (A): C 176.234 176.234 179.982 -3.748 RESID 80 (A): CA 53.300 53.300 54.849 -1.549 RESID 80 (A): CB 18.498 18.498 18.473 0.025 RESID 80 (A): H 8.320 8.320 8.337 -0.017 RESID 81 (G): N 106.834 106.834 106.894 -0.060 RESID 81 (G): C 172.398 172.398 175.982 -3.584 RESID 81 (G): CA 45.600 45.600 47.043 -1.443 RESID 81 (G): H 8.458 8.458 8.474 -0.016 RESID 82 (L): N 121.043 121.043 122.029 -0.986 RESID 82 (L): HA 4.200 4.200 3.979 0.221 RESID 82 (L): C 174.783 174.783 178.609 -3.826 RESID 82 (L): CA 56.300 56.300 57.773 -1.473 RESID 82 (L): CB 42.106 42.106 42.055 0.051 RESID 82 (L): H 7.687 7.687 7.550 0.137 RESID 83 (V): N 114.737 114.737 118.211 -3.474 RESID 83 (V): HA 3.980 3.980 3.541 0.439 RESID 83 (V): C 173.634 173.634 177.998 -4.364 RESID 83 (V): CA 62.400 62.400 65.696 -3.296 RESID 83 (V): CB 31.585 31.585 30.587 0.998 RESID 83 (V): H 7.602 7.602 7.846 -0.244 RESID 84 (A): N 124.320 124.320 121.747 2.573 RESID 84 (A): HA 4.150 4.150 4.141 0.009 RESID 84 (A): C 175.746 175.746 179.858 -4.112 RESID 84 (A): CA 53.300 53.300 55.177 -1.877 RESID 84 (A): CB 18.241 18.241 18.198 0.042 RESID 84 (A): H 7.891 7.891 8.220 -0.329 RESID 85 (G): N 106.807 106.807 108.591 -1.784 RESID 85 (G): C 171.752 171.752 175.945 -4.193 RESID 85 (G): CA 45.249 45.249 46.846 -1.597 RESID 85 (G): H 8.204 8.204 8.094 0.110 RESID 86 (L): N 121.266 121.266 122.549 -1.283 RESID 86 (L): HA 4.380 4.380 4.087 0.293 RESID 86 (L): C 173.702 173.702 178.689 -4.987 RESID 86 (L): CA 55.000 55.000 57.638 -2.638 RESID 86 (L): CB 42.298 42.298 41.017 1.281 RESID 86 (L): H 7.718 7.718 8.218 -0.500 RESID 87 (S): N 115.658 115.658 114.811 0.847 RESID 87 (S): HA 4.370 4.370 4.110 0.260 RESID 87 (S): C 172.479 172.479 176.807 -4.328 RESID 87 (S): CA 57.200 57.200 62.082 -4.882 RESID 87 (S): CB 64.174 64.174 62.966 1.208 RESID 87 (S): H 7.659 7.659 8.164 -0.505 RESID 88 (L): N 123.720 123.720 122.208 1.512 RESID 88 (L): HA 4.600 4.600 3.980 0.620 RESID 88 (L): C 175.932 175.932 179.230 -3.298 RESID 88 (L): CA 57.600 57.600 57.860 -0.260 RESID 88 (L): CB 41.400 41.400 41.199 0.201 RESID 88 (L): H 8.733 8.733 8.082 0.651 RESID 89 (M): N 116.684 116.684 118.611 -1.927 RESID 89 (M): HA 4.280 4.280 4.008 0.272 RESID 89 (M): C 175.789 175.789 178.502 -2.713 RESID 89 (M): CA 56.915 56.915 58.772 -1.857 RESID 89 (M): CB 31.007 31.007 32.397 -1.390 RESID 89 (M): H 8.342 8.342 8.086 0.256 RESID 90 (M): N 119.182 119.182 119.666 -0.484 RESID 90 (M): HA 4.110 4.110 3.946 0.164 RESID 90 (M): C 175.588 175.588 178.531 -2.943 RESID 90 (M): CA 57.951 57.951 59.768 -1.817 RESID 90 (M): CB 32.226 32.226 32.541 -0.315 RESID 90 (M): H 7.720 7.720 7.988 -0.268 RESID 91 (I): N 119.077 119.077 119.540 -0.463 RESID 91 (I): HA 4.110 4.110 3.581 0.529 RESID 91 (I): C 174.634 174.634 178.048 -3.414 RESID 91 (I): CA 64.100 64.100 65.300 -1.200 RESID 91 (I): CB 37.143 37.143 37.695 -0.552 RESID 91 (I): H 7.662 7.662 8.094 -0.432 RESID 92 (L): N 119.646 119.646 119.147 0.499 RESID 92 (L): HA 4.530 4.530 3.945 0.585 RESID 92 (L): C 175.430 175.430 178.966 -3.536 RESID 92 (L): CA 57.800 57.800 58.267 -0.467 RESID 92 (L): CB 40.758 40.758 41.490 -0.732 RESID 92 (L): H 8.142 8.142 8.035 0.107 RESID 93 (R): N 116.394 116.394 119.791 -3.397 RESID 93 (R): HA 4.140 4.140 4.099 0.041 RESID 93 (R): C 175.961 175.961 178.677 -2.716 RESID 93 (R): CA 59.100 59.100 58.915 0.185 RESID 93 (R): CB 29.404 29.404 29.844 -0.440 RESID 93 (R): H 7.893 7.893 8.049 -0.156 RESID 94 (L): N 119.114 119.114 120.158 -1.044 RESID 94 (L): HA 4.110 4.110 4.048 0.062 RESID 94 (L): C 175.889 175.889 178.960 -3.071 RESID 94 (L): CA 57.300 57.300 57.963 -0.663 RESID 94 (L): CB 41.296 41.296 42.025 -0.729 RESID 94 (L): H 7.622 7.622 8.105 -0.483 RESID 95 (V): N 117.704 117.704 117.821 -0.117 RESID 95 (V): HA 3.530 3.530 3.794 -0.264 RESID 95 (V): C 175.042 175.042 177.407 -2.365 RESID 95 (V): CA 66.419 66.419 66.096 0.323 RESID 95 (V): CB 31.357 31.357 32.176 -0.819 RESID 95 (V): H 8.026 8.026 7.284 0.742 RESID 96 (L): N 117.185 117.185 121.429 -4.244 RESID 96 (L): HA 3.980 3.980 3.839 0.141 RESID 96 (L): C 176.579 176.579 178.510 -1.931 RESID 96 (L): CA 56.800 56.800 58.320 -1.520 RESID 96 (L): CB 40.951 40.951 41.949 -0.998 RESID 96 (L): H 7.893 7.893 7.772 0.121 RESID 97 (L): N 118.471 118.471 119.673 -1.202 RESID 97 (L): HA 4.180 4.180 3.924 0.256 RESID 97 (L): C 175.802 175.802 178.412 -2.610 RESID 97 (L): CA 56.300 56.300 57.867 -1.567 RESID 97 (L): CB 41.592 41.592 42.086 -0.494 RESID 97 (L): H 7.545 7.545 7.938 -0.393 RESID 98 (L): N 118.162 118.162 118.875 -0.713 RESID 98 (L): HA 4.230 4.230 4.078 0.152 RESID 98 (L): C 174.174 174.174 178.078 -3.904 RESID 98 (L): CA 56.283 56.283 56.213 0.070 RESID 98 (L): CB 42.362 42.362 42.511 -0.149 RESID 98 (L): H 7.688 7.688 7.573 0.115 N HA C CA CB H RESID 3 (L): -3.143 ----- -0.449 2.805 0.298 -0.066 RESID 4 (I): -1.316 -0.906 -0.970 4.985 -2.781 0.282 RESID 5 (G): -0.678 ----- -0.450 1.838 ----- -0.127 RESID 6 (F): -3.727 0.049 -1.776 -0.183 -0.943 -0.426 RESID 7 (G): -0.087 ----- -3.916 -0.396 ----- 0.025 RESID 8 (Y): -0.603 0.092 -3.700 0.719 0.007 0.355 RESID 9 (A): -0.061 0.086 -0.785 -0.079 -0.084 -0.286 RESID 10 (A): 0.502 -0.046 -3.350 0.236 -0.209 0.897 RESID 11 (L): -1.663 -0.064 -2.114 0.098 0.442 0.228 RESID 12 (V): -1.038 0.054 -2.011 -1.292 -0.000 -0.273 RESID 13 (T): 0.291 0.572 -3.189 -0.979 -0.766 -0.147 RESID 14 (F): 0.254 0.225 -3.082 -1.040 0.235 0.172 RESID 15 (G): 0.695 ----- -3.337 -0.456 ----- -0.173 RESID 16 (S): -2.660 0.282 ----- -1.349 0.345 -0.356 RESID 17 (I): -1.302 0.540 -4.465 -0.727 1.468 -0.572 RESID 18 (F): -3.099 0.336 -3.734 -2.459 -0.068 -0.556 RESID 19 (G): 2.366 ----- -2.664 0.550 ----- 0.205 RESID 20 (Y): 0.373 0.267 -1.856 -1.060 1.501 0.356 RESID 21 (K): 1.814 -0.122 -1.503 -0.323 -0.491 -0.280 RESID 22 (R): -0.916 ----- -2.414 -1.085 -1.046 -0.468 RESID 23 (R): 1.215 0.116 -2.174 -1.058 -0.215 -0.016 RESID 24 (G): 2.755 ----- -1.901 0.624 ----- -0.154 RESID 25 (G): 0.168 ----- -3.373 -0.326 ----- 0.160 RESID 26 (V): -0.606 0.120 1.450 2.009 -1.226 0.400 RESID 27 (P): ----- ----- 0.612 -2.288 ----- ----- RESID 28 (S): 7.328 -0.151 ----- 2.065 ----- 0.146 RESID 29 (L): 0.494 0.131 -2.750 -0.574 0.417 -0.002 RESID 30 (I): -2.125 0.694 -0.795 -1.421 -0.801 -0.342 RESID 31 (A): 1.308 -0.177 -2.690 0.446 0.252 0.049 RESID 32 (G): -2.801 ----- -2.193 -0.303 ----- 0.558 RESID 33 (L): -0.037 -0.232 -2.837 -1.788 -0.223 -0.144 RESID 34 (F): 0.689 0.133 -3.331 -2.987 0.418 -0.030 RESID 35 (V): -0.912 -0.010 -2.087 -3.518 -0.111 -0.206 RESID 36 (G): 1.953 ----- -2.177 -1.246 ----- 0.092 RESID 37 (C): -0.620 0.150 -3.351 -1.524 32.844 0.140 RESID 38 (L): 0.544 0.255 -2.587 -1.987 0.019 -0.189 RESID 39 (A): 0.407 0.108 -1.611 -1.432 -0.094 -0.231 RESID 40 (G): 0.128 ----- -3.588 -1.685 ----- -0.284 RESID 41 (Y): -0.542 -0.230 -4.345 -2.262 -0.238 -0.798 RESID 42 (G): 1.247 ----- -3.059 -0.718 ----- -0.191 RESID 43 (A): -2.645 -0.048 -3.134 -1.530 -0.274 -0.405 RESID 44 (Y): 0.559 -0.013 -3.390 -0.988 -0.451 -0.175 RESID 45 (R): 0.241 -0.205 -2.043 -1.944 -1.171 0.054 RESID 46 (V): -1.462 0.204 -1.561 -1.108 1.655 -0.678 RESID 47 (S): -2.037 -0.037 -2.770 -1.097 -0.489 -0.852 RESID 48 (N): 2.642 -0.150 ----- 0.245 -0.870 -0.011 RESID 49 (D): -1.454 0.112 ----- -0.795 -1.182 0.001 RESID 50 (K): 0.208 0.208 -3.443 -1.206 -1.027 -0.114 RESID 51 (R): 4.318 -0.079 -3.109 -0.034 -0.755 -0.173 RESID 52 (D): 2.355 0.158 -3.225 -0.958 -0.723 -0.360 RESID 53 (V): 6.380 0.447 -4.263 -2.810 1.599 -0.582 RESID 54 (K): 2.360 0.338 -4.171 -3.133 -0.406 -0.015 RESID 55 (V): 4.005 0.331 -2.921 -1.527 1.241 0.537 RESID 56 (S): 1.733 0.264 -4.460 -2.099 0.163 0.430 RESID 57 (L): 1.228 0.052 -2.370 -0.243 -0.260 0.531 RESID 58 (F): -0.947 -0.061 -2.352 -0.726 -0.499 -0.425 RESID 59 (T): -2.845 0.351 -2.860 -1.696 -0.934 0.022 RESID 60 (A): -0.853 0.071 -2.156 0.117 -0.435 -0.399 RESID 61 (F): -1.722 0.162 -1.685 -1.623 -0.385 -0.350 RESID 62 (F): 3.048 0.099 -2.638 -1.253 0.034 0.512 RESID 63 (L): -1.074 0.104 -2.982 -1.380 -0.219 0.216 RESID 64 (A): -0.121 0.105 -2.164 -0.665 -0.108 -0.440 RESID 65 (T): -0.749 0.144 ----- -0.054 -0.244 -0.199 RESID 66 (I): 0.161 0.036 -2.018 2.010 -0.949 0.014 RESID 67 (M): -1.365 0.138 -2.760 -2.035 -1.426 -0.139 RESID 68 (G): 1.461 ----- -1.637 0.723 ----- -0.627 RESID 69 (V): -5.607 0.128 ----- 2.574 0.206 -0.238 RESID 70 (R): -5.470 -0.315 ----- 0.155 -0.662 -0.019 RESID 71 (F): -1.857 0.261 ----- -1.074 -0.373 -0.452 RESID 72 (K): -4.405 ----- ----- 1.716 -1.935 0.267 RESID 73 (R): -5.006 ----- ----- -0.908 0.594 -0.187 RESID 74 (S): -2.822 ----- ----- 0.576 -1.630 -0.485 RESID 75 (K): 0.732 ----- ----- -1.042 -0.505 -0.283 RESID 77 (I): 1.096 -0.555 ----- 3.814 0.810 -0.587 RESID 78 (M): -1.266 ----- ----- -8.102 2.287 -0.931 RESID 79 (P): ----- -0.351 -4.436 -2.636 -0.065 ----- RESID 80 (A): 3.212 0.183 -3.748 -1.549 0.025 -0.017 RESID 81 (G): -0.060 ----- -3.584 -1.443 ----- -0.016 RESID 82 (L): -0.986 0.221 -3.826 -1.473 0.051 0.137 RESID 83 (V): -3.474 0.439 -4.364 -3.296 0.998 -0.244 RESID 84 (A): 2.573 0.009 -4.112 -1.877 0.042 -0.329 RESID 85 (G): -1.784 ----- -4.193 -1.597 ----- 0.110 RESID 86 (L): -1.283 0.293 -4.987 -2.638 1.281 -0.500 RESID 87 (S): 0.847 0.260 -4.328 -4.882 1.208 -0.505 RESID 88 (L): 1.512 0.620 -3.298 -0.260 0.201 0.651 RESID 89 (M): -1.927 0.272 -2.713 -1.857 -1.390 0.256 RESID 90 (M): -0.484 0.164 -2.943 -1.817 -0.315 -0.268 RESID 91 (I): -0.463 0.529 -3.414 -1.200 -0.552 -0.432 RESID 92 (L): 0.499 0.585 -3.536 -0.467 -0.732 0.107 RESID 93 (R): -3.397 0.041 -2.716 0.185 -0.440 -0.156 RESID 94 (L): -1.044 0.062 -3.071 -0.663 -0.729 -0.483 RESID 95 (V): -0.117 -0.264 -2.365 0.323 -0.819 0.742 RESID 96 (L): -4.244 0.141 -1.931 -1.520 -0.998 0.121 RESID 97 (L): -1.202 0.256 -2.610 -1.567 -0.494 -0.393 RESID 98 (L): -0.713 0.152 -3.904 0.070 -0.149 0.115 DATA CS_STAT_INFO N RMS: 2.269 ppm Count: 94 Average Difference: 0.305 +/- 2.260 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 100 Average Difference: -0.112 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 2.982 ppm Count: 81 Average Difference: 2.750 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.878 ppm Count: 96 Average Difference: 0.803 +/- 1.706 ppm DATA CS_STAT_INFO CB RMS: 3.770 ppm Count: 81 Average Difference: -0.162 +/- 3.790 ppm DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 94 Average Difference: 0.111 +/- 0.357 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 122.630 -2.094 RESID 2 (D): CA 55.918 55.918 54.116 1.802 RESID 2 (D): CB 37.959 37.959 42.412 -4.453 RESID 2 (D): H 7.863 7.863 8.715 -0.852 RESID 3 (L): N 121.414 121.414 122.745 -1.331 RESID 3 (L): C 176.162 176.162 175.156 1.006 RESID 3 (L): CA 57.600 57.600 56.413 1.187 RESID 3 (L): CB 41.657 41.657 41.076 0.581 RESID 3 (L): H 8.285 8.285 8.608 -0.323 RESID 4 (I): N 118.854 118.854 120.030 -1.176 RESID 4 (I): HA 3.740 3.740 4.306 -0.566 RESID 4 (I): C 175.228 175.228 175.726 -0.498 RESID 4 (I): CA 64.500 64.500 60.505 3.994 RESID 4 (I): CB 37.102 37.102 41.126 -4.024 RESID 4 (I): H 8.031 8.031 7.994 0.037 RESID 5 (G): N 107.478 107.478 114.604 -7.126 RESID 5 (G): C 174.424 174.424 175.151 -0.727 RESID 5 (G): CA 47.059 47.059 45.475 1.584 RESID 5 (G): H 8.148 8.148 8.352 -0.204 RESID 6 (F): N 122.774 122.774 127.379 -4.605 RESID 6 (F): HA 4.480 4.480 4.201 0.279 RESID 6 (F): C 175.113 175.113 177.341 -2.228 RESID 6 (F): CA 60.017 60.017 60.962 -0.945 RESID 6 (F): CB 38.774 38.774 39.541 -0.767 RESID 6 (F): H 8.194 8.194 8.787 -0.593 RESID 7 (G): N 107.938 107.938 107.012 0.926 RESID 7 (G): C 171.838 171.838 175.921 -4.083 RESID 7 (G): CA 47.100 47.100 47.668 -0.568 RESID 7 (G): H 8.697 8.697 8.641 0.056 RESID 8 (Y): N 121.785 121.785 122.514 -0.729 RESID 8 (Y): HA 4.150 4.150 4.131 0.019 RESID 8 (Y): C 174.180 174.180 177.997 -3.817 RESID 8 (Y): CA 61.300 61.300 60.665 0.635 RESID 8 (Y): CB 37.959 37.959 37.988 -0.029 RESID 8 (Y): H 8.710 8.710 8.441 0.269 RESID 9 (A): N 120.233 120.233 120.343 -0.110 RESID 9 (A): HA 3.950 3.950 3.862 0.088 RESID 9 (A): C 178.059 178.059 178.679 -0.620 RESID 9 (A): CA 54.872 54.872 54.993 -0.121 RESID 9 (A): CB 17.562 17.562 17.554 0.008 RESID 9 (A): H 7.843 7.843 8.191 -0.348 RESID 10 (A): N 121.797 121.797 121.196 0.601 RESID 10 (A): HA 3.950 3.950 4.099 -0.149 RESID 10 (A): C 176.191 176.191 179.894 -3.703 RESID 10 (A): CA 54.600 54.600 54.507 0.093 RESID 10 (A): CB 17.562 17.562 18.139 -0.577 RESID 10 (A): H 8.212 8.212 7.672 0.540 RESID 11 (L): N 119.442 119.442 120.548 -1.106 RESID 11 (L): HA 3.937 3.937 3.939 -0.002 RESID 11 (L): C 176.694 176.694 179.065 -2.371 RESID 11 (L): CA 57.800 57.800 57.972 -0.172 RESID 11 (L): CB 41.222 41.222 42.002 -0.780 RESID 11 (L): H 8.065 8.065 7.958 0.107 RESID 12 (V): N 118.323 118.323 119.559 -1.236 RESID 12 (V): HA 3.640 3.640 3.649 -0.009 RESID 12 (V): C 176.536 176.536 178.282 -1.746 RESID 12 (V): CA 65.400 65.400 66.575 -1.175 RESID 12 (V): CB 31.135 31.135 30.594 0.541 RESID 12 (V): H 8.051 8.051 8.288 -0.237 RESID 13 (T): N 118.298 118.298 116.504 1.794 RESID 13 (T): HA 4.660 4.660 3.904 0.756 RESID 13 (T): C 173.734 173.734 176.393 -2.659 RESID 13 (T): CA 66.300 66.300 67.268 -0.968 RESID 13 (T): CB 67.775 67.775 68.550 -0.775 RESID 13 (T): H 7.944 7.944 8.315 -0.371 RESID 14 (F): N 121.328 121.328 121.085 0.243 RESID 14 (F): HA 4.340 4.340 4.099 0.241 RESID 14 (F): C 174.783 174.783 177.193 -2.410 RESID 14 (F): CA 60.500 60.500 61.388 -0.888 RESID 14 (F): CB 38.626 38.626 38.732 -0.106 RESID 14 (F): H 8.567 8.567 8.114 0.453 RESID 15 (G): N 106.871 106.871 107.306 -0.435 RESID 15 (G): C 172.858 172.858 176.257 -3.399 RESID 15 (G): CA 46.900 46.900 47.585 -0.685 RESID 15 (G): H 8.475 8.475 8.588 -0.113 RESID 16 (S): N 116.214 116.214 117.846 -1.632 RESID 16 (S): HA 4.280 4.280 3.951 0.329 RESID 16 (S): CA 60.300 60.300 61.343 -1.043 RESID 16 (S): CB 62.879 62.879 62.692 0.187 RESID 16 (S): H 7.963 7.963 7.966 -0.003 RESID 17 (I): N 121.024 121.024 120.957 0.067 RESID 17 (I): HA 3.946 3.946 3.414 0.532 RESID 17 (I): C 173.935 173.935 178.184 -4.249 RESID 17 (I): CA 63.100 63.100 64.997 -1.897 RESID 17 (I): CB 38.107 38.107 37.849 0.258 RESID 17 (I): H 7.676 7.676 7.991 -0.315 RESID 18 (F): N 117.142 117.142 119.533 -2.391 RESID 18 (F): HA 4.430 4.430 4.050 0.380 RESID 18 (F): C 173.504 173.504 176.974 -3.470 RESID 18 (F): CA 58.500 58.500 60.646 -2.146 RESID 18 (F): CB 38.774 38.774 38.652 0.122 RESID 18 (F): H 7.703 7.703 8.208 -0.505 RESID 19 (G): N 107.303 107.303 105.508 1.795 RESID 19 (G): C 171.593 171.593 174.275 -2.682 RESID 19 (G): CA 45.600 45.600 46.408 -0.808 RESID 19 (G): H 7.722 7.722 7.558 0.164 RESID 20 (Y): N 119.862 119.862 113.092 6.770 RESID 20 (Y): HA 4.392 4.392 4.469 -0.077 RESID 20 (Y): C 173.174 173.174 173.560 -0.386 RESID 20 (Y): CA 58.500 58.500 57.987 0.513 RESID 20 (Y): CB 38.404 38.404 39.727 -1.323 RESID 20 (Y): H 7.880 7.880 7.591 0.289 RESID 21 (K): N 122.335 122.335 118.633 3.702 RESID 21 (K): HA 4.390 4.390 4.340 0.050 RESID 21 (K): C 173.547 173.547 174.156 -0.609 RESID 21 (K): CA 55.800 55.800 55.537 0.263 RESID 21 (K): CB 32.396 32.396 34.047 -1.651 RESID 21 (K): H 7.934 7.934 6.506 1.428 RESID 22 (R): N 120.612 120.612 119.219 1.393 RESID 22 (R): C 173.547 173.547 177.217 -3.670 RESID 22 (R): CA 55.834 55.834 58.074 -2.240 RESID 22 (R): CB 30.101 30.101 31.809 -1.708 RESID 22 (R): H 7.905 7.905 8.614 -0.709 RESID 23 (R): N 121.748 121.748 118.320 3.428 RESID 23 (R): HA 4.310 4.310 4.594 -0.284 RESID 23 (R): C 173.863 173.863 176.162 -2.299 RESID 23 (R): CA 55.800 55.800 56.357 -0.557 RESID 23 (R): CB 30.245 30.245 31.660 -1.415 RESID 23 (R): H 8.175 8.175 8.141 0.034 RESID 24 (G): N 109.528 109.528 107.065 2.463 RESID 24 (G): C 171.752 171.752 172.896 -1.144 RESID 24 (G): CA 44.900 44.900 45.149 -0.249 RESID 24 (G): H 8.264 8.264 7.869 0.395 RESID 25 (G): N 108.563 108.563 107.696 0.867 RESID 25 (G): C 171.701 171.701 173.899 -2.198 RESID 25 (G): CA 44.600 44.600 45.055 -0.455 RESID 25 (G): H 8.208 8.208 8.030 0.177 RESID 26 (V): N 121.164 121.164 120.543 0.621 RESID 26 (V): HA 4.010 4.010 4.099 -0.089 RESID 26 (V): C 175.888 175.888 174.869 1.019 RESID 26 (V): CA 63.900 63.900 61.360 2.540 RESID 26 (V): CB 30.690 30.690 31.876 -1.186 RESID 26 (V): H 8.485 8.485 8.250 0.235 RESID 27 (P): C 177.660 177.660 177.526 0.134 RESID 27 (P): CA 61.847 61.847 62.937 -1.090 RESID 28 (S): N 116.023 116.023 112.937 3.086 RESID 28 (S): HA 4.280 4.280 4.082 0.198 RESID 28 (S): CA 61.100 61.100 60.968 0.133 RESID 28 (S): H 7.948 7.948 8.505 -0.557 RESID 29 (L): N 124.029 124.029 122.912 1.117 RESID 29 (L): HA 4.170 4.170 3.970 0.200 RESID 29 (L): C 176.132 176.132 178.134 -2.002 RESID 29 (L): CA 57.500 57.500 57.929 -0.429 RESID 29 (L): CB 42.038 42.038 42.216 -0.178 RESID 29 (L): H 8.201 8.201 8.211 -0.010 RESID 30 (I): N 117.098 117.098 117.942 -0.844 RESID 30 (I): HA 4.370 4.370 3.539 0.831 RESID 30 (I): C 176.478 176.478 177.489 -1.011 RESID 30 (I): CA 63.079 63.079 65.710 -2.631 RESID 30 (I): CB 36.973 36.973 37.248 -0.275 RESID 30 (I): H 7.662 7.662 7.747 -0.085 RESID 31 (A): N 122.447 122.447 121.789 0.658 RESID 31 (A): HA 4.034 4.034 4.079 -0.045 RESID 31 (A): C 177.067 177.067 179.862 -2.795 RESID 31 (A): CA 55.962 55.962 55.197 0.765 RESID 31 (A): CB 17.856 17.856 17.746 0.110 RESID 31 (A): H 8.096 8.096 7.991 0.105 RESID 32 (G): N 104.056 104.056 106.808 -2.752 RESID 32 (G): C 174.251 174.251 176.107 -1.856 RESID 32 (G): CA 46.500 46.500 46.669 -0.169 RESID 32 (G): H 8.123 8.123 8.202 -0.079 RESID 33 (L): N 123.250 123.250 123.874 -0.624 RESID 33 (L): HA 3.857 3.857 4.170 -0.313 RESID 33 (L): C 176.033 176.033 177.985 -1.952 RESID 33 (L): CA 56.668 56.668 57.929 -1.261 RESID 33 (L): CB 41.721 41.721 42.195 -0.474 RESID 33 (L): H 7.914 7.914 8.033 -0.119 RESID 34 (F): N 119.757 119.757 119.633 0.124 RESID 34 (F): HA 4.200 4.200 4.148 0.052 RESID 34 (F): C 174.374 174.374 177.537 -3.163 RESID 34 (F): CA 59.876 59.876 61.864 -1.988 RESID 34 (F): CB 38.834 38.834 38.783 0.051 RESID 34 (F): H 8.287 8.287 8.636 -0.349 RESID 35 (V): N 117.791 117.791 119.110 -1.319 RESID 35 (V): HA 3.610 3.610 3.664 -0.054 RESID 35 (V): C 176.205 176.205 177.911 -1.706 RESID 35 (V): CA 64.559 64.559 66.755 -2.196 RESID 35 (V): CB 31.432 31.432 31.729 -0.297 RESID 35 (V): H 8.235 8.235 8.483 -0.248 RESID 36 (G): N 108.551 108.551 106.838 1.713 RESID 36 (G): C 173.749 173.749 175.734 -1.985 RESID 36 (G): CA 46.083 46.083 47.430 -1.347 RESID 36 (G): H 8.178 8.178 8.097 0.081 RESID 37 (C): N 121.173 121.173 121.161 0.012 RESID 37 (C): HA 4.180 4.180 4.176 0.004 RESID 37 (C): C 173.710 173.710 176.588 -2.878 RESID 37 (C): CA 63.000 63.000 63.155 -0.155 RESID 37 (C): CB 60.283 60.283 27.923 32.360 RESID 37 (C): H 8.253 8.253 7.971 0.282 RESID 38 (L): N 120.283 120.283 121.035 -0.752 RESID 38 (L): HA 4.060 4.060 3.680 0.380 RESID 38 (L): C 176.679 176.679 178.290 -1.611 RESID 38 (L): CA 56.027 56.027 58.251 -2.224 RESID 38 (L): CB 41.464 41.464 42.014 -0.550 RESID 38 (L): H 7.965 7.965 8.223 -0.258 RESID 39 (A): N 122.249 122.249 119.196 3.053 RESID 39 (A): HA 4.142 4.142 3.982 0.160 RESID 39 (A): C 177.915 177.915 179.893 -1.978 RESID 39 (A): CA 53.717 53.717 55.297 -1.580 RESID 39 (A): CB 17.985 17.985 18.024 -0.039 RESID 39 (A): H 8.066 8.066 8.415 -0.349 RESID 40 (G): N 107.377 107.377 107.246 0.131 RESID 40 (G): C 172.527 172.527 175.632 -3.105 RESID 40 (G): CA 45.450 45.450 46.911 -1.461 RESID 40 (G): H 8.172 8.172 8.121 0.051 RESID 41 (Y): N 122.409 122.409 123.787 -1.378 RESID 41 (Y): HA 3.799 3.799 4.121 -0.322 RESID 41 (Y): C 174.208 174.208 178.262 -4.054 RESID 41 (Y): CA 59.245 59.245 61.529 -2.284 RESID 41 (Y): CB 37.936 37.936 38.293 -0.357 RESID 41 (Y): H 7.800 7.800 8.371 -0.571 RESID 42 (G): N 106.935 106.935 105.640 1.295 RESID 42 (G): C 172.642 172.642 175.607 -2.965 RESID 42 (G): CA 46.265 46.265 46.888 -0.623 RESID 42 (G): H 8.199 8.199 8.240 -0.041 RESID 43 (A): N 123.018 123.018 123.952 -0.934 RESID 43 (A): HA 4.150 4.150 3.996 0.154 RESID 43 (A): C 176.398 176.398 178.945 -2.547 RESID 43 (A): CA 52.883 52.883 54.414 -1.531 RESID 43 (A): CB 18.241 18.241 18.461 -0.220 RESID 43 (A): H 7.758 7.758 8.292 -0.534 RESID 44 (Y): N 119.664 119.664 117.564 2.100 RESID 44 (Y): HA 4.318 4.318 4.319 -0.001 RESID 44 (Y): C 174.180 174.180 177.904 -3.724 RESID 44 (Y): CA 58.593 58.593 60.996 -2.403 RESID 44 (Y): CB 38.192 38.192 38.678 -0.486 RESID 44 (Y): H 7.920 7.920 7.818 0.102 RESID 45 (R): N 119.516 119.516 120.161 -0.645 RESID 45 (R): HA 3.930 3.930 4.123 -0.193 RESID 45 (R): C 174.423 174.423 178.103 -3.680 RESID 45 (R): CA 56.027 56.027 58.504 -2.477 RESID 45 (R): CB 30.173 30.173 30.319 -0.146 RESID 45 (R): H 7.956 7.956 7.913 0.043 RESID 46 (V): N 116.437 116.437 119.899 -3.462 RESID 46 (V): HA 4.060 4.060 3.779 0.281 RESID 46 (V): C 173.806 173.806 176.347 -2.541 RESID 46 (V): CA 62.300 62.300 64.945 -2.645 RESID 46 (V): CB 31.521 31.521 32.061 -0.540 RESID 46 (V): H 7.489 7.489 8.023 -0.534 RESID 47 (S): N 117.185 117.185 113.872 3.313 RESID 47 (S): HA 4.401 4.401 4.199 0.202 RESID 47 (S): C 172.074 172.074 173.437 -1.363 RESID 47 (S): CA 58.133 58.133 59.394 -1.261 RESID 47 (S): CB 63.468 63.468 62.896 0.572 RESID 47 (S): H 7.728 7.728 7.599 0.129 RESID 48 (N): N 121.049 121.049 124.113 -3.064 RESID 48 (N): HA 4.590 4.590 4.666 -0.076 RESID 48 (N): CA 53.600 53.600 53.317 0.283 RESID 48 (N): CB 38.641 38.641 39.422 -0.781 RESID 48 (N): H 8.228 8.228 8.605 -0.377 RESID 49 (D): N 120.276 120.276 121.658 -1.382 RESID 49 (D): HA 4.530 4.530 4.398 0.132 RESID 49 (D): CA 54.202 54.202 54.868 -0.666 RESID 49 (D): CB 40.374 40.374 40.846 -0.472 RESID 49 (D): H 8.192 8.192 8.025 0.167 RESID 50 (K): N 120.660 120.660 122.946 -2.286 RESID 50 (K): HA 4.200 4.200 4.408 -0.208 RESID 50 (K): C 173.474 173.474 175.176 -1.702 RESID 50 (K): CA 56.300 56.300 56.259 0.041 RESID 50 (K): CB 32.034 32.034 33.963 -1.929 RESID 50 (K): H 8.003 8.003 8.148 -0.145 RESID 51 (R): N 121.278 121.278 123.746 -2.468 RESID 51 (R): HA 4.200 4.200 4.406 -0.206 RESID 51 (R): C 173.303 173.303 175.696 -2.393 RESID 51 (R): CA 56.283 56.283 57.474 -1.191 RESID 51 (R): CB 30.238 30.238 30.881 -0.643 RESID 51 (R): H 8.091 8.091 8.502 -0.411 RESID 52 (D): N 121.185 121.185 115.832 5.353 RESID 52 (D): HA 4.615 4.615 4.510 0.105 RESID 52 (D): C 173.777 173.777 175.036 -1.259 RESID 52 (D): CA 53.979 53.979 54.435 -0.457 RESID 52 (D): CB 40.245 40.245 42.142 -1.897 RESID 52 (D): H 8.261 8.261 7.845 0.416 RESID 53 (V): N 121.902 121.902 115.705 6.197 RESID 53 (V): HA 3.950 3.950 4.477 -0.527 RESID 53 (V): C 173.279 173.279 175.144 -1.865 RESID 53 (V): CA 63.176 63.176 62.018 1.158 RESID 53 (V): CB 32.099 32.099 32.774 -0.675 RESID 53 (V): H 7.997 7.997 7.686 0.311 RESID 54 (K): N 123.522 123.522 122.296 1.226 RESID 54 (K): HA 4.260 4.260 4.172 0.088 RESID 54 (K): C 174.481 174.481 178.116 -3.635 RESID 54 (K): CA 56.347 56.347 58.930 -2.583 RESID 54 (K): CB 32.099 32.099 32.313 -0.214 RESID 54 (K): H 8.054 8.054 8.140 -0.086 RESID 55 (V): N 120.647 120.647 119.752 0.895 RESID 55 (V): HA 3.947 3.947 3.647 0.300 RESID 55 (V): C 174.955 174.955 177.110 -2.155 RESID 55 (V): CA 64.600 64.600 66.600 -2.000 RESID 55 (V): CB 31.877 31.877 31.607 0.270 RESID 55 (V): H 8.225 8.225 8.196 0.029 RESID 56 (S): N 117.785 117.785 113.947 3.838 RESID 56 (S): HA 4.390 4.390 4.192 0.198 RESID 56 (S): C 172.300 172.300 176.691 -4.391 RESID 56 (S): CA 60.000 60.000 62.186 -2.186 RESID 56 (S): CB 62.879 62.879 62.361 0.518 RESID 56 (S): H 8.260 8.260 8.280 -0.020 RESID 57 (L): N 123.318 123.318 122.320 0.998 RESID 57 (L): HA 4.090 4.090 4.104 -0.014 RESID 57 (L): C 175.932 175.932 178.461 -2.529 RESID 57 (L): CA 57.502 57.502 57.935 -0.433 RESID 57 (L): CB 41.721 41.721 41.873 -0.152 RESID 57 (L): H 8.091 8.091 7.730 0.361 RESID 58 (F): N 118.020 118.020 119.003 -0.983 RESID 58 (F): HA 4.330 4.330 4.384 -0.054 RESID 58 (F): C 174.912 174.912 177.584 -2.672 RESID 58 (F): CA 60.600 60.600 60.986 -0.386 RESID 58 (F): CB 38.552 38.552 38.778 -0.226 RESID 58 (F): H 8.066 8.066 8.499 -0.433 RESID 59 (T): N 115.324 115.324 116.916 -1.592 RESID 59 (T): HA 4.310 4.310 4.006 0.304 RESID 59 (T): C 173.380 173.380 176.538 -3.158 RESID 59 (T): CA 66.313 66.313 67.504 -1.191 RESID 59 (T): CB 67.700 67.700 68.807 -1.107 RESID 59 (T): H 8.287 8.287 8.297 -0.010 RESID 60 (A): N 123.621 123.621 124.493 -0.872 RESID 60 (A): HA 4.280 4.280 4.194 0.086 RESID 60 (A): C 176.978 176.978 179.519 -2.541 RESID 60 (A): CA 55.100 55.100 55.128 -0.028 RESID 60 (A): CB 17.728 17.728 18.090 -0.362 RESID 60 (A): H 7.983 7.983 8.309 -0.326 RESID 61 (F): N 118.520 118.520 120.879 -2.359 RESID 61 (F): HA 4.260 4.260 4.156 0.104 RESID 61 (F): C 175.369 175.369 177.134 -1.765 RESID 61 (F): CA 60.179 60.179 61.297 -1.118 RESID 61 (F): CB 38.706 38.706 39.078 -0.372 RESID 61 (F): H 8.007 8.007 8.350 -0.343 RESID 62 (F): N 122.314 122.314 118.257 4.057 RESID 62 (F): HA 4.000 4.000 3.835 0.165 RESID 62 (F): C 174.697 174.697 177.832 -3.135 RESID 62 (F): CA 60.517 60.517 61.659 -1.142 RESID 62 (F): CB 38.770 38.770 38.441 0.330 RESID 62 (F): H 8.546 8.546 8.347 0.199 RESID 63 (L): N 119.399 119.399 121.501 -2.102 RESID 63 (L): HA 3.870 3.870 3.850 0.020 RESID 63 (L): C 175.774 175.774 178.062 -2.288 RESID 63 (L): CA 56.925 56.925 58.641 -1.716 RESID 63 (L): CB 41.207 41.207 41.776 -0.569 RESID 63 (L): H 8.396 8.396 8.555 -0.159 RESID 64 (A): N 120.221 120.221 120.067 0.154 RESID 64 (A): HA 3.960 3.960 3.841 0.119 RESID 64 (A): C 177.267 177.267 179.637 -2.370 RESID 64 (A): CA 54.600 54.600 55.326 -0.726 RESID 64 (A): CB 17.784 17.784 18.065 -0.281 RESID 64 (A): H 8.025 8.025 8.202 -0.177 RESID 65 (T): N 113.648 113.648 114.337 -0.689 RESID 65 (T): HA 3.980 3.980 3.822 0.158 RESID 65 (T): CA 66.291 66.291 66.463 -0.172 RESID 65 (T): CB 67.914 67.914 68.323 -0.409 RESID 65 (T): H 7.717 7.717 8.033 -0.316 RESID 66 (I): N 120.291 120.291 119.449 0.842 RESID 66 (I): HA 3.740 3.740 3.692 0.048 RESID 66 (I): C 174.951 174.951 176.760 -1.809 RESID 66 (I): CA 64.880 64.880 63.669 1.211 RESID 66 (I): CB 37.166 37.166 38.089 -0.923 RESID 66 (I): H 7.738 7.738 7.933 -0.195 RESID 67 (M): N 117.618 117.618 119.320 -1.702 RESID 67 (M): HA 4.220 4.220 4.420 -0.200 RESID 67 (M): C 175.142 175.142 177.537 -2.395 RESID 67 (M): CA 56.723 56.723 56.356 0.367 RESID 67 (M): CB 31.951 31.951 33.423 -1.472 RESID 67 (M): H 7.823 7.823 7.940 -0.117 RESID 68 (G): N 107.110 107.110 108.002 -0.892 RESID 68 (G): C 172.260 172.260 173.932 -1.672 RESID 68 (G): CA 45.800 45.800 46.296 -0.496 RESID 68 (G): H 7.937 7.937 8.196 -0.259 RESID 69 (V): N 120.431 120.431 117.238 3.193 RESID 69 (V): HA 4.220 4.220 4.182 0.038 RESID 69 (V): CA 63.900 63.900 61.271 2.629 RESID 69 (V): CB 31.506 31.506 32.705 -1.199 RESID 69 (V): H 7.697 7.697 7.588 0.109 RESID 70 (R): N 121.420 121.420 124.138 -2.718 RESID 70 (R): HA 3.810 3.810 4.548 -0.738 RESID 70 (R): CA 56.400 56.400 55.604 0.796 RESID 70 (R): CB 30.097 30.097 30.005 0.092 RESID 70 (R): H 7.889 7.889 8.224 -0.335 RESID 71 (F): N 119.949 119.949 118.871 1.078 RESID 71 (F): HA 4.510 4.510 4.150 0.360 RESID 71 (F): CA 58.600 58.600 58.544 0.056 RESID 71 (F): CB 39.145 39.145 38.554 0.591 RESID 71 (F): H 8.101 8.101 8.178 -0.077 RESID 72 (K): N 122.193 122.193 119.185 3.008 RESID 72 (K): CA 56.800 56.800 55.931 0.869 RESID 72 (K): CB 32.322 32.322 33.246 -0.924 RESID 72 (K): H 8.090 8.090 7.833 0.257 RESID 73 (R): N 119.650 119.650 116.749 2.901 RESID 73 (R): CA 56.089 56.089 57.848 -1.759 RESID 73 (R): CB 30.171 30.171 29.381 0.790 RESID 73 (R): H 8.052 8.052 8.787 -0.735 RESID 74 (S): N 115.734 115.734 118.727 -2.993 RESID 74 (S): CA 58.355 58.355 59.392 -1.037 RESID 74 (S): CB 63.404 63.404 63.732 -0.328 RESID 74 (S): H 7.912 7.912 8.294 -0.382 RESID 75 (K): N 122.370 122.370 122.007 0.363 RESID 75 (K): CA 56.135 56.135 57.115 -0.980 RESID 75 (K): CB 32.175 32.175 31.884 0.291 RESID 75 (K): H 8.067 8.067 8.698 -0.631 RESID 77 (I): N 119.592 119.592 124.323 -4.731 RESID 77 (I): HA 3.810 3.810 3.940 -0.130 RESID 77 (I): CA 64.900 64.900 62.585 2.315 RESID 77 (I): CB 39.145 39.145 37.140 2.005 RESID 77 (I): H 7.837 7.837 8.627 -0.790 RESID 78 (M): N 121.645 121.645 123.030 -1.385 RESID 78 (M): CA 52.982 52.982 53.642 -0.660 RESID 78 (M): CB 32.173 32.173 36.546 -4.373 RESID 78 (M): H 7.950 7.950 8.279 -0.329 RESID 79 (P): HA 4.140 4.140 4.750 -0.610 RESID 79 (P): C 173.921 173.921 176.515 -2.594 RESID 79 (P): CA 62.800 62.800 62.840 -0.040 RESID 79 (P): CB 31.136 31.136 31.754 -0.618 RESID 80 (A): N 124.431 124.431 130.120 -5.689 RESID 80 (A): HA 4.400 4.400 4.022 0.378 RESID 80 (A): C 176.234 176.234 179.031 -2.797 RESID 80 (A): CA 53.300 53.300 55.382 -2.082 RESID 80 (A): CB 18.498 18.498 18.573 -0.075 RESID 80 (A): H 8.320 8.320 8.149 0.171 RESID 81 (G): N 106.834 106.834 107.776 -0.942 RESID 81 (G): C 172.398 172.398 176.260 -3.862 RESID 81 (G): CA 45.600 45.600 46.966 -1.366 RESID 81 (G): H 8.458 8.458 8.560 -0.102 RESID 82 (L): N 121.043 121.043 122.656 -1.613 RESID 82 (L): HA 4.200 4.200 3.962 0.238 RESID 82 (L): C 174.783 174.783 178.568 -3.785 RESID 82 (L): CA 56.300 56.300 58.011 -1.711 RESID 82 (L): CB 42.106 42.106 42.104 0.002 RESID 82 (L): H 7.687 7.687 8.207 -0.520 RESID 83 (V): N 114.737 114.737 118.292 -3.555 RESID 83 (V): HA 3.980 3.980 3.523 0.457 RESID 83 (V): C 173.634 173.634 177.802 -4.168 RESID 83 (V): CA 62.400 62.400 66.142 -3.742 RESID 83 (V): CB 31.585 31.585 31.232 0.353 RESID 83 (V): H 7.602 7.602 7.809 -0.207 RESID 84 (A): N 124.320 124.320 121.418 2.902 RESID 84 (A): HA 4.150 4.150 4.153 -0.003 RESID 84 (A): C 175.746 175.746 179.729 -3.983 RESID 84 (A): CA 53.300 53.300 55.179 -1.879 RESID 84 (A): CB 18.241 18.241 18.038 0.203 RESID 84 (A): H 7.891 7.891 8.205 -0.314 RESID 85 (G): N 106.807 106.807 108.667 -1.860 RESID 85 (G): C 171.752 171.752 175.939 -4.187 RESID 85 (G): CA 45.249 45.249 46.874 -1.625 RESID 85 (G): H 8.204 8.204 8.070 0.134 RESID 86 (L): N 121.266 121.266 122.749 -1.483 RESID 86 (L): HA 4.380 4.380 4.070 0.310 RESID 86 (L): C 173.702 173.702 179.013 -5.311 RESID 86 (L): CA 55.000 55.000 57.698 -2.698 RESID 86 (L): CB 42.298 42.298 41.050 1.248 RESID 86 (L): H 7.718 7.718 8.663 -0.945 RESID 87 (S): N 115.658 115.658 115.154 0.504 RESID 87 (S): HA 4.370 4.370 4.142 0.228 RESID 87 (S): C 172.479 172.479 176.715 -4.236 RESID 87 (S): CA 57.200 57.200 62.313 -5.113 RESID 87 (S): CB 64.174 64.174 63.097 1.077 RESID 87 (S): H 7.659 7.659 8.033 -0.374 RESID 88 (L): N 123.720 123.720 122.596 1.124 RESID 88 (L): HA 4.600 4.600 3.888 0.712 RESID 88 (L): C 175.932 175.932 178.906 -2.974 RESID 88 (L): CA 57.600 57.600 58.366 -0.766 RESID 88 (L): CB 41.400 41.400 42.111 -0.711 RESID 88 (L): H 8.733 8.733 7.991 0.742 RESID 89 (M): N 116.684 116.684 117.435 -0.751 RESID 89 (M): HA 4.280 4.280 4.010 0.270 RESID 89 (M): C 175.789 175.789 178.500 -2.711 RESID 89 (M): CA 56.915 56.915 59.271 -2.356 RESID 89 (M): CB 31.007 31.007 32.490 -1.483 RESID 89 (M): H 8.342 8.342 8.174 0.168 RESID 90 (M): N 119.182 119.182 119.732 -0.550 RESID 90 (M): HA 4.110 4.110 4.064 0.046 RESID 90 (M): C 175.588 175.588 178.713 -3.125 RESID 90 (M): CA 57.951 57.951 58.688 -0.737 RESID 90 (M): CB 32.226 32.226 31.944 0.282 RESID 90 (M): H 7.720 7.720 7.934 -0.214 RESID 91 (I): N 119.077 119.077 119.405 -0.328 RESID 91 (I): HA 4.110 4.110 3.621 0.489 RESID 91 (I): C 174.634 174.634 178.182 -3.548 RESID 91 (I): CA 64.100 64.100 65.407 -1.307 RESID 91 (I): CB 37.143 37.143 37.487 -0.344 RESID 91 (I): H 7.662 7.662 8.171 -0.509 RESID 92 (L): N 119.646 119.646 119.385 0.261 RESID 92 (L): HA 4.530 4.530 3.962 0.568 RESID 92 (L): C 175.430 175.430 179.440 -4.010 RESID 92 (L): CA 57.800 57.800 58.187 -0.387 RESID 92 (L): CB 40.758 40.758 40.940 -0.182 RESID 92 (L): H 8.142 8.142 8.010 0.132 RESID 93 (R): N 116.394 116.394 118.229 -1.835 RESID 93 (R): HA 4.140 4.140 4.104 0.036 RESID 93 (R): C 175.961 175.961 178.581 -2.620 RESID 93 (R): CA 59.100 59.100 58.934 0.167 RESID 93 (R): CB 29.404 29.404 29.967 -0.563 RESID 93 (R): H 7.893 7.893 8.137 -0.244 RESID 94 (L): N 119.114 119.114 121.270 -2.156 RESID 94 (L): HA 4.110 4.110 3.991 0.119 RESID 94 (L): C 175.889 175.889 179.286 -3.397 RESID 94 (L): CA 57.300 57.300 58.574 -1.274 RESID 94 (L): CB 41.296 41.296 41.947 -0.651 RESID 94 (L): H 7.622 7.622 8.054 -0.432 RESID 95 (V): N 117.704 117.704 115.654 2.050 RESID 95 (V): HA 3.530 3.530 3.734 -0.204 RESID 95 (V): C 175.042 175.042 177.622 -2.580 RESID 95 (V): CA 66.419 66.419 65.892 0.527 RESID 95 (V): CB 31.357 31.357 31.677 -0.320 RESID 95 (V): H 8.026 8.026 7.512 0.514 RESID 96 (L): N 117.185 117.185 121.938 -4.753 RESID 96 (L): HA 3.980 3.980 3.934 0.046 RESID 96 (L): C 176.579 176.579 179.332 -2.753 RESID 96 (L): CA 56.800 56.800 57.763 -0.963 RESID 96 (L): CB 40.951 40.951 40.679 0.272 RESID 96 (L): H 7.893 7.893 7.703 0.190 RESID 97 (L): N 118.471 118.471 119.961 -1.490 RESID 97 (L): HA 4.180 4.180 3.944 0.236 RESID 97 (L): C 175.802 175.802 178.886 -3.084 RESID 97 (L): CA 56.300 56.300 57.828 -1.528 RESID 97 (L): CB 41.592 41.592 40.780 0.812 RESID 97 (L): H 7.545 7.545 8.035 -0.490 RESID 98 (L): N 118.162 118.162 118.790 -0.628 RESID 98 (L): HA 4.230 4.230 4.118 0.112 RESID 98 (L): C 174.174 174.174 177.888 -3.714 RESID 98 (L): CA 56.283 56.283 56.559 -0.276 RESID 98 (L): CB 42.362 42.362 41.842 0.520 RESID 98 (L): H 7.688 7.688 8.265 -0.577 N HA C CA CB H RESID 3 (L): -1.331 ----- 1.006 1.187 0.581 -0.323 RESID 4 (I): -1.176 -0.566 -0.498 3.994 -4.024 0.037 RESID 5 (G): -7.126 ----- -0.727 1.584 ----- -0.204 RESID 6 (F): -4.605 0.279 -2.228 -0.945 -0.767 -0.593 RESID 7 (G): 0.926 ----- -4.083 -0.568 ----- 0.056 RESID 8 (Y): -0.729 0.019 -3.817 0.635 -0.029 0.269 RESID 9 (A): -0.110 0.088 -0.620 -0.121 0.008 -0.348 RESID 10 (A): 0.601 -0.149 -3.703 0.093 -0.577 0.540 RESID 11 (L): -1.106 -0.002 -2.371 -0.172 -0.780 0.107 RESID 12 (V): -1.236 -0.009 -1.746 -1.175 0.541 -0.237 RESID 13 (T): 1.794 0.756 -2.659 -0.968 -0.775 -0.371 RESID 14 (F): 0.243 0.241 -2.410 -0.888 -0.106 0.453 RESID 15 (G): -0.435 ----- -3.399 -0.685 ----- -0.113 RESID 16 (S): -1.632 0.329 ----- -1.043 0.187 -0.003 RESID 17 (I): 0.067 0.532 -4.249 -1.897 0.258 -0.315 RESID 18 (F): -2.391 0.380 -3.470 -2.146 0.122 -0.505 RESID 19 (G): 1.795 ----- -2.682 -0.808 ----- 0.164 RESID 20 (Y): 6.770 -0.077 -0.386 0.513 -1.323 0.289 RESID 21 (K): 3.702 0.050 -0.609 0.263 -1.651 1.428 RESID 22 (R): 1.393 ----- -3.670 -2.240 -1.708 -0.709 RESID 23 (R): 3.428 -0.284 -2.299 -0.557 -1.415 0.034 RESID 24 (G): 2.463 ----- -1.144 -0.249 ----- 0.395 RESID 25 (G): 0.867 ----- -2.198 -0.455 ----- 0.177 RESID 26 (V): 0.621 -0.089 1.019 2.540 -1.186 0.235 RESID 27 (P): ----- ----- 0.134 -1.090 ----- ----- RESID 28 (S): 3.086 0.198 ----- 0.133 ----- -0.557 RESID 29 (L): 1.117 0.200 -2.002 -0.429 -0.178 -0.010 RESID 30 (I): -0.844 0.831 -1.011 -2.631 -0.275 -0.085 RESID 31 (A): 0.658 -0.045 -2.795 0.765 0.110 0.105 RESID 32 (G): -2.752 ----- -1.856 -0.169 ----- -0.079 RESID 33 (L): -0.624 -0.313 -1.952 -1.261 -0.474 -0.119 RESID 34 (F): 0.124 0.052 -3.163 -1.988 0.051 -0.349 RESID 35 (V): -1.319 -0.054 -1.706 -2.196 -0.297 -0.248 RESID 36 (G): 1.713 ----- -1.985 -1.347 ----- 0.081 RESID 37 (C): 0.012 0.004 -2.878 -0.155 32.360 0.282 RESID 38 (L): -0.752 0.380 -1.611 -2.224 -0.550 -0.258 RESID 39 (A): 3.053 0.160 -1.978 -1.580 -0.039 -0.349 RESID 40 (G): 0.131 ----- -3.105 -1.461 ----- 0.051 RESID 41 (Y): -1.378 -0.322 -4.054 -2.284 -0.357 -0.571 RESID 42 (G): 1.295 ----- -2.965 -0.623 ----- -0.041 RESID 43 (A): -0.934 0.154 -2.547 -1.531 -0.220 -0.534 RESID 44 (Y): 2.100 -0.001 -3.724 -2.403 -0.486 0.102 RESID 45 (R): -0.645 -0.193 -3.680 -2.477 -0.146 0.043 RESID 46 (V): -3.462 0.281 -2.541 -2.645 -0.540 -0.534 RESID 47 (S): 3.313 0.202 -1.363 -1.261 0.572 0.129 RESID 48 (N): -3.064 -0.076 ----- 0.283 -0.781 -0.377 RESID 49 (D): -1.382 0.132 ----- -0.666 -0.472 0.167 RESID 50 (K): -2.286 -0.208 -1.702 0.041 -1.929 -0.145 RESID 51 (R): -2.468 -0.206 -2.393 -1.191 -0.643 -0.411 RESID 52 (D): 5.353 0.105 -1.259 -0.457 -1.897 0.416 RESID 53 (V): 6.197 -0.527 -1.865 1.158 -0.675 0.311 RESID 54 (K): 1.226 0.088 -3.635 -2.583 -0.214 -0.086 RESID 55 (V): 0.895 0.300 -2.155 -2.000 0.270 0.029 RESID 56 (S): 3.838 0.198 -4.391 -2.186 0.518 -0.020 RESID 57 (L): 0.998 -0.014 -2.529 -0.433 -0.152 0.361 RESID 58 (F): -0.983 -0.054 -2.672 -0.386 -0.226 -0.433 RESID 59 (T): -1.592 0.304 -3.158 -1.191 -1.107 -0.010 RESID 60 (A): -0.872 0.086 -2.541 -0.028 -0.362 -0.326 RESID 61 (F): -2.359 0.104 -1.765 -1.118 -0.372 -0.343 RESID 62 (F): 4.057 0.165 -3.135 -1.142 0.330 0.199 RESID 63 (L): -2.102 0.020 -2.288 -1.716 -0.569 -0.159 RESID 64 (A): 0.154 0.119 -2.370 -0.726 -0.281 -0.177 RESID 65 (T): -0.689 0.158 ----- -0.172 -0.409 -0.316 RESID 66 (I): 0.842 0.048 -1.809 1.211 -0.923 -0.195 RESID 67 (M): -1.702 -0.200 -2.395 0.367 -1.472 -0.117 RESID 68 (G): -0.892 ----- -1.672 -0.496 ----- -0.259 RESID 69 (V): 3.193 0.038 ----- 2.629 -1.199 0.109 RESID 70 (R): -2.718 -0.738 ----- 0.796 0.092 -0.335 RESID 71 (F): 1.078 0.360 ----- 0.056 0.591 -0.077 RESID 72 (K): 3.008 ----- ----- 0.869 -0.924 0.257 RESID 73 (R): 2.901 ----- ----- -1.759 0.790 -0.735 RESID 74 (S): -2.993 ----- ----- -1.037 -0.328 -0.382 RESID 75 (K): 0.363 ----- ----- -0.980 0.291 -0.631 RESID 77 (I): -4.731 -0.130 ----- 2.315 2.005 -0.790 RESID 78 (M): -1.385 ----- ----- -0.660 -4.373 -0.329 RESID 79 (P): ----- -0.610 -2.594 -0.040 -0.618 ----- RESID 80 (A): -5.689 0.378 -2.797 -2.082 -0.075 0.171 RESID 81 (G): -0.942 ----- -3.862 -1.366 ----- -0.102 RESID 82 (L): -1.613 0.238 -3.785 -1.711 0.002 -0.520 RESID 83 (V): -3.555 0.457 -4.168 -3.742 0.353 -0.207 RESID 84 (A): 2.902 -0.003 -3.983 -1.879 0.203 -0.314 RESID 85 (G): -1.860 ----- -4.187 -1.625 ----- 0.134 RESID 86 (L): -1.483 0.310 -5.311 -2.698 1.248 -0.945 RESID 87 (S): 0.504 0.228 -4.236 -5.113 1.077 -0.374 RESID 88 (L): 1.124 0.712 -2.974 -0.766 -0.711 0.742 RESID 89 (M): -0.751 0.270 -2.711 -2.356 -1.483 0.168 RESID 90 (M): -0.550 0.046 -3.125 -0.737 0.282 -0.214 RESID 91 (I): -0.328 0.489 -3.548 -1.307 -0.344 -0.509 RESID 92 (L): 0.261 0.568 -4.010 -0.387 -0.182 0.132 RESID 93 (R): -1.835 0.036 -2.620 0.167 -0.563 -0.244 RESID 94 (L): -2.156 0.119 -3.397 -1.274 -0.651 -0.432 RESID 95 (V): 2.050 -0.204 -2.580 0.527 -0.320 0.514 RESID 96 (L): -4.753 0.046 -2.753 -0.963 0.272 0.190 RESID 97 (L): -1.490 0.236 -3.084 -1.528 0.812 -0.490 RESID 98 (L): -0.628 0.112 -3.714 -0.276 0.520 -0.577 DATA CS_STAT_INFO N RMS: 2.445 ppm Count: 94 Average Difference: 0.152 +/- 2.453 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 100 Average Difference: -0.085 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 2.823 ppm Count: 81 Average Difference: 2.554 +/- 1.209 ppm DATA CS_STAT_INFO CA RMS: 1.562 ppm Count: 96 Average Difference: 0.745 +/- 1.380 ppm DATA CS_STAT_INFO CB RMS: 3.765 ppm Count: 81 Average Difference: 0.027 +/- 3.788 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 94 Average Difference: 0.117 +/- 0.372 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 120.889 -0.353 RESID 2 (D): CA 55.918 55.918 54.482 1.436 RESID 2 (D): CB 37.959 37.959 42.197 -4.238 RESID 2 (D): H 7.863 7.863 8.264 -0.401 RESID 3 (L): N 121.414 121.414 124.016 -2.602 RESID 3 (L): C 176.162 176.162 176.187 -0.025 RESID 3 (L): CA 57.600 57.600 55.673 1.927 RESID 3 (L): CB 41.657 41.657 41.113 0.544 RESID 3 (L): H 8.285 8.285 7.972 0.313 RESID 4 (I): N 118.854 118.854 120.916 -2.062 RESID 4 (I): HA 3.740 3.740 4.263 -0.523 RESID 4 (I): C 175.228 175.228 174.990 0.238 RESID 4 (I): CA 64.500 64.500 60.433 4.067 RESID 4 (I): CB 37.102 37.102 42.011 -4.909 RESID 4 (I): H 8.031 8.031 8.220 -0.189 RESID 5 (G): N 107.478 107.478 111.294 -3.816 RESID 5 (G): C 174.424 174.424 175.060 -0.636 RESID 5 (G): CA 47.059 47.059 45.662 1.397 RESID 5 (G): H 8.148 8.148 8.293 -0.145 RESID 6 (F): N 122.774 122.774 124.442 -1.668 RESID 6 (F): HA 4.480 4.480 4.448 0.032 RESID 6 (F): C 175.113 175.113 177.660 -2.547 RESID 6 (F): CA 60.017 60.017 60.619 -0.602 RESID 6 (F): CB 38.774 38.774 39.501 -0.727 RESID 6 (F): H 8.194 8.194 8.777 -0.583 RESID 7 (G): N 107.938 107.938 108.169 -0.231 RESID 7 (G): C 171.838 171.838 175.902 -4.064 RESID 7 (G): CA 47.100 47.100 47.691 -0.591 RESID 7 (G): H 8.697 8.697 8.595 0.102 RESID 8 (Y): N 121.785 121.785 122.259 -0.474 RESID 8 (Y): HA 4.150 4.150 4.142 0.008 RESID 8 (Y): C 174.180 174.180 178.070 -3.890 RESID 8 (Y): CA 61.300 61.300 61.201 0.099 RESID 8 (Y): CB 37.959 37.959 37.964 -0.005 RESID 8 (Y): H 8.710 8.710 8.318 0.392 RESID 9 (A): N 120.233 120.233 120.216 0.017 RESID 9 (A): HA 3.950 3.950 3.879 0.071 RESID 9 (A): C 178.059 178.059 178.814 -0.755 RESID 9 (A): CA 54.872 54.872 55.088 -0.216 RESID 9 (A): CB 17.562 17.562 17.817 -0.255 RESID 9 (A): H 7.843 7.843 8.300 -0.457 RESID 10 (A): N 121.797 121.797 121.384 0.413 RESID 10 (A): HA 3.950 3.950 4.227 -0.277 RESID 10 (A): C 176.191 176.191 179.706 -3.515 RESID 10 (A): CA 54.600 54.600 54.589 0.011 RESID 10 (A): CB 17.562 17.562 18.273 -0.711 RESID 10 (A): H 8.212 8.212 7.807 0.405 RESID 11 (L): N 119.442 119.442 120.982 -1.540 RESID 11 (L): HA 3.937 3.937 4.069 -0.132 RESID 11 (L): C 176.694 176.694 178.733 -2.039 RESID 11 (L): CA 57.800 57.800 58.399 -0.599 RESID 11 (L): CB 41.222 41.222 42.072 -0.850 RESID 11 (L): H 8.065 8.065 8.011 0.054 RESID 12 (V): N 118.323 118.323 115.155 3.168 RESID 12 (V): HA 3.640 3.640 3.621 0.019 RESID 12 (V): C 176.536 176.536 178.002 -1.466 RESID 12 (V): CA 65.400 65.400 66.703 -1.303 RESID 12 (V): CB 31.135 31.135 31.261 -0.126 RESID 12 (V): H 8.051 8.051 8.291 -0.240 RESID 13 (T): N 118.298 118.298 118.203 0.095 RESID 13 (T): HA 4.660 4.660 3.971 0.689 RESID 13 (T): C 173.734 173.734 176.512 -2.778 RESID 13 (T): CA 66.300 66.300 67.685 -1.385 RESID 13 (T): CB 67.775 67.775 68.815 -1.040 RESID 13 (T): H 7.944 7.944 7.882 0.062 RESID 14 (F): N 121.328 121.328 121.800 -0.472 RESID 14 (F): HA 4.340 4.340 4.166 0.174 RESID 14 (F): C 174.783 174.783 177.678 -2.895 RESID 14 (F): CA 60.500 60.500 62.100 -1.600 RESID 14 (F): CB 38.626 38.626 38.958 -0.332 RESID 14 (F): H 8.567 8.567 8.559 0.008 RESID 15 (G): N 106.871 106.871 106.333 0.538 RESID 15 (G): C 172.858 172.858 176.205 -3.347 RESID 15 (G): CA 46.900 46.900 47.418 -0.518 RESID 15 (G): H 8.475 8.475 8.660 -0.185 RESID 16 (S): N 116.214 116.214 117.402 -1.188 RESID 16 (S): HA 4.280 4.280 4.088 0.192 RESID 16 (S): CA 60.300 60.300 61.356 -1.056 RESID 16 (S): CB 62.879 62.879 63.173 -0.294 RESID 16 (S): H 7.963 7.963 8.006 -0.043 RESID 17 (I): N 121.024 121.024 121.528 -0.504 RESID 17 (I): HA 3.946 3.946 3.698 0.248 RESID 17 (I): C 173.935 173.935 178.495 -4.560 RESID 17 (I): CA 63.100 63.100 65.378 -2.278 RESID 17 (I): CB 38.107 38.107 38.007 0.100 RESID 17 (I): H 7.676 7.676 8.039 -0.363 RESID 18 (F): N 117.142 117.142 120.244 -3.102 RESID 18 (F): HA 4.430 4.430 4.206 0.224 RESID 18 (F): C 173.504 173.504 177.171 -3.667 RESID 18 (F): CA 58.500 58.500 60.893 -2.393 RESID 18 (F): CB 38.774 38.774 38.988 -0.214 RESID 18 (F): H 7.703 7.703 8.407 -0.704 RESID 19 (G): N 107.303 107.303 104.932 2.371 RESID 19 (G): C 171.593 171.593 174.003 -2.410 RESID 19 (G): CA 45.600 45.600 45.026 0.574 RESID 19 (G): H 7.722 7.722 7.571 0.151 RESID 20 (Y): N 119.862 119.862 119.622 0.240 RESID 20 (Y): HA 4.392 4.392 4.141 0.251 RESID 20 (Y): C 173.174 173.174 175.302 -2.128 RESID 20 (Y): CA 58.500 58.500 58.873 -0.373 RESID 20 (Y): CB 38.404 38.404 36.928 1.476 RESID 20 (Y): H 7.880 7.880 8.048 -0.168 RESID 21 (K): N 122.335 122.335 122.150 0.185 RESID 21 (K): HA 4.390 4.390 4.469 -0.079 RESID 21 (K): C 173.547 173.547 175.562 -2.015 RESID 21 (K): CA 55.800 55.800 56.211 -0.411 RESID 21 (K): CB 32.396 32.396 33.715 -1.319 RESID 21 (K): H 7.934 7.934 8.579 -0.645 RESID 22 (R): N 120.612 120.612 119.005 1.607 RESID 22 (R): C 173.547 173.547 174.261 -0.714 RESID 22 (R): CA 55.834 55.834 55.644 0.190 RESID 22 (R): CB 30.101 30.101 32.462 -2.361 RESID 22 (R): H 7.905 7.905 7.416 0.489 RESID 23 (R): N 121.748 121.748 120.791 0.957 RESID 23 (R): HA 4.310 4.310 4.410 -0.100 RESID 23 (R): C 173.863 173.863 176.138 -2.275 RESID 23 (R): CA 55.800 55.800 55.312 0.488 RESID 23 (R): CB 30.245 30.245 30.822 -0.577 RESID 23 (R): H 8.175 8.175 8.365 -0.190 RESID 24 (G): N 109.528 109.528 109.840 -0.312 RESID 24 (G): C 171.752 171.752 174.494 -2.742 RESID 24 (G): CA 44.900 44.900 45.340 -0.440 RESID 24 (G): H 8.264 8.264 8.614 -0.350 RESID 25 (G): N 108.563 108.563 106.554 2.009 RESID 25 (G): C 171.701 171.701 174.378 -2.677 RESID 25 (G): CA 44.600 44.600 45.123 -0.523 RESID 25 (G): H 8.208 8.208 8.250 -0.042 RESID 26 (V): N 121.164 121.164 125.205 -4.041 RESID 26 (V): HA 4.010 4.010 4.038 -0.028 RESID 26 (V): C 175.888 175.888 174.556 1.332 RESID 26 (V): CA 63.900 63.900 62.017 1.883 RESID 26 (V): CB 30.690 30.690 31.754 -1.064 RESID 26 (V): H 8.485 8.485 8.176 0.309 RESID 27 (P): C 177.660 177.660 175.802 1.858 RESID 27 (P): CA 61.847 61.847 63.212 -1.365 RESID 28 (S): N 116.023 116.023 114.826 1.197 RESID 28 (S): HA 4.280 4.280 4.344 -0.064 RESID 28 (S): CA 61.100 61.100 58.707 2.393 RESID 28 (S): H 7.948 7.948 8.204 -0.256 RESID 29 (L): N 124.029 124.029 125.458 -1.429 RESID 29 (L): HA 4.170 4.170 3.970 0.200 RESID 29 (L): C 176.132 176.132 178.063 -1.931 RESID 29 (L): CA 57.500 57.500 58.225 -0.725 RESID 29 (L): CB 42.038 42.038 41.936 0.102 RESID 29 (L): H 8.201 8.201 8.311 -0.110 RESID 30 (I): N 117.098 117.098 117.449 -0.351 RESID 30 (I): HA 4.370 4.370 3.649 0.721 RESID 30 (I): C 176.478 176.478 177.905 -1.427 RESID 30 (I): CA 63.079 63.079 64.499 -1.420 RESID 30 (I): CB 36.973 36.973 36.214 0.759 RESID 30 (I): H 7.662 7.662 7.597 0.065 RESID 31 (A): N 122.447 122.447 122.010 0.437 RESID 31 (A): HA 4.034 4.034 4.104 -0.070 RESID 31 (A): C 177.067 177.067 180.029 -2.962 RESID 31 (A): CA 55.962 55.962 55.174 0.788 RESID 31 (A): CB 17.856 17.856 17.951 -0.095 RESID 31 (A): H 8.096 8.096 8.053 0.043 RESID 32 (G): N 104.056 104.056 106.746 -2.690 RESID 32 (G): C 174.251 174.251 175.900 -1.649 RESID 32 (G): CA 46.500 46.500 46.621 -0.121 RESID 32 (G): H 8.123 8.123 8.135 -0.012 RESID 33 (L): N 123.250 123.250 123.532 -0.282 RESID 33 (L): HA 3.857 3.857 4.092 -0.235 RESID 33 (L): C 176.033 176.033 178.117 -2.084 RESID 33 (L): CA 56.668 56.668 57.560 -0.892 RESID 33 (L): CB 41.721 41.721 42.135 -0.413 RESID 33 (L): H 7.914 7.914 8.054 -0.140 RESID 34 (F): N 119.757 119.757 119.429 0.328 RESID 34 (F): HA 4.200 4.200 4.145 0.055 RESID 34 (F): C 174.374 174.374 177.586 -3.212 RESID 34 (F): CA 59.876 59.876 62.174 -2.298 RESID 34 (F): CB 38.834 38.834 38.860 -0.026 RESID 34 (F): H 8.287 8.287 8.609 -0.322 RESID 35 (V): N 117.791 117.791 120.270 -2.479 RESID 35 (V): HA 3.610 3.610 3.689 -0.079 RESID 35 (V): C 176.205 176.205 177.643 -1.438 RESID 35 (V): CA 64.559 64.559 67.448 -2.889 RESID 35 (V): CB 31.432 31.432 31.682 -0.250 RESID 35 (V): H 8.235 8.235 8.463 -0.228 RESID 36 (G): N 108.551 108.551 107.166 1.385 RESID 36 (G): C 173.749 173.749 176.168 -2.419 RESID 36 (G): CA 46.083 46.083 47.600 -1.517 RESID 36 (G): H 8.178 8.178 8.309 -0.131 RESID 37 (C): N 121.173 121.173 120.751 0.422 RESID 37 (C): HA 4.180 4.180 4.053 0.127 RESID 37 (C): C 173.710 173.710 176.819 -3.109 RESID 37 (C): CA 63.000 63.000 63.160 -0.161 RESID 37 (C): CB 60.283 60.283 26.332 33.951 RESID 37 (C): H 8.253 8.253 8.445 -0.192 RESID 38 (L): N 120.283 120.283 121.774 -1.491 RESID 38 (L): HA 4.060 4.060 3.896 0.164 RESID 38 (L): C 176.679 176.679 178.211 -1.532 RESID 38 (L): CA 56.027 56.027 58.201 -2.174 RESID 38 (L): CB 41.464 41.464 41.757 -0.293 RESID 38 (L): H 7.965 7.965 8.159 -0.194 RESID 39 (A): N 122.249 122.249 120.427 1.822 RESID 39 (A): HA 4.142 4.142 3.979 0.163 RESID 39 (A): C 177.915 177.915 179.577 -1.662 RESID 39 (A): CA 53.717 53.717 55.527 -1.810 RESID 39 (A): CB 17.985 17.985 18.151 -0.166 RESID 39 (A): H 8.066 8.066 8.281 -0.215 RESID 40 (G): N 107.377 107.377 107.435 -0.058 RESID 40 (G): C 172.527 172.527 175.933 -3.406 RESID 40 (G): CA 45.450 45.450 47.176 -1.726 RESID 40 (G): H 8.172 8.172 8.189 -0.017 RESID 41 (Y): N 122.409 122.409 123.638 -1.229 RESID 41 (Y): HA 3.799 3.799 4.022 -0.223 RESID 41 (Y): C 174.208 174.208 178.258 -4.050 RESID 41 (Y): CA 59.245 59.245 61.289 -2.044 RESID 41 (Y): CB 37.936 37.936 38.248 -0.312 RESID 41 (Y): H 7.800 7.800 8.340 -0.540 RESID 42 (G): N 106.935 106.935 106.097 0.838 RESID 42 (G): C 172.642 172.642 175.686 -3.044 RESID 42 (G): CA 46.265 46.265 47.003 -0.738 RESID 42 (G): H 8.199 8.199 8.226 -0.027 RESID 43 (A): N 123.018 123.018 124.424 -1.406 RESID 43 (A): HA 4.150 4.150 4.067 0.083 RESID 43 (A): C 176.398 176.398 179.440 -3.042 RESID 43 (A): CA 52.883 52.883 54.708 -1.825 RESID 43 (A): CB 18.241 18.241 18.287 -0.046 RESID 43 (A): H 7.758 7.758 8.423 -0.665 RESID 44 (Y): N 119.664 119.664 118.012 1.652 RESID 44 (Y): HA 4.318 4.318 4.261 0.057 RESID 44 (Y): C 174.180 174.180 177.457 -3.277 RESID 44 (Y): CA 58.593 58.593 60.612 -2.019 RESID 44 (Y): CB 38.192 38.192 38.383 -0.191 RESID 44 (Y): H 7.920 7.920 8.180 -0.260 RESID 45 (R): N 119.516 119.516 118.563 0.953 RESID 45 (R): HA 3.930 3.930 4.066 -0.136 RESID 45 (R): C 174.423 174.423 177.728 -3.305 RESID 45 (R): CA 56.027 56.027 58.312 -2.285 RESID 45 (R): CB 30.173 30.173 31.120 -0.948 RESID 45 (R): H 7.956 7.956 7.715 0.241 RESID 46 (V): N 116.437 116.437 117.676 -1.239 RESID 46 (V): HA 4.060 4.060 3.960 0.100 RESID 46 (V): C 173.806 173.806 176.235 -2.429 RESID 46 (V): CA 62.300 62.300 63.792 -1.492 RESID 46 (V): CB 31.521 31.521 32.222 -0.701 RESID 46 (V): H 7.489 7.489 8.467 -0.978 RESID 47 (S): N 117.185 117.185 112.516 4.669 RESID 47 (S): HA 4.401 4.401 4.279 0.122 RESID 47 (S): C 172.074 172.074 173.778 -1.704 RESID 47 (S): CA 58.133 58.133 59.096 -0.963 RESID 47 (S): CB 63.468 63.468 63.056 0.412 RESID 47 (S): H 7.728 7.728 7.861 -0.133 RESID 48 (N): N 121.049 121.049 120.954 0.095 RESID 48 (N): HA 4.590 4.590 4.735 -0.145 RESID 48 (N): CA 53.600 53.600 53.683 -0.083 RESID 48 (N): CB 38.641 38.641 39.109 -0.468 RESID 48 (N): H 8.228 8.228 8.405 -0.177 RESID 49 (D): N 120.276 120.276 121.368 -1.092 RESID 49 (D): HA 4.530 4.530 4.818 -0.288 RESID 49 (D): CA 54.202 54.202 54.207 -0.005 RESID 49 (D): CB 40.374 40.374 41.302 -0.928 RESID 49 (D): H 8.192 8.192 8.151 0.041 RESID 50 (K): N 120.660 120.660 121.461 -0.801 RESID 50 (K): HA 4.200 4.200 4.378 -0.178 RESID 50 (K): C 173.474 173.474 175.868 -2.394 RESID 50 (K): CA 56.300 56.300 55.488 0.812 RESID 50 (K): CB 32.034 32.034 33.856 -1.822 RESID 50 (K): H 8.003 8.003 8.398 -0.395 RESID 51 (R): N 121.278 121.278 119.899 1.379 RESID 51 (R): HA 4.200 4.200 4.116 0.084 RESID 51 (R): C 173.303 173.303 174.428 -1.125 RESID 51 (R): CA 56.283 56.283 56.456 -0.173 RESID 51 (R): CB 30.238 30.238 30.287 -0.049 RESID 51 (R): H 8.091 8.091 8.574 -0.483 RESID 52 (D): N 121.185 121.185 120.056 1.129 RESID 52 (D): HA 4.615 4.615 4.366 0.249 RESID 52 (D): C 173.777 173.777 176.420 -2.643 RESID 52 (D): CA 53.979 53.979 54.549 -0.570 RESID 52 (D): CB 40.245 40.245 41.082 -0.837 RESID 52 (D): H 8.261 8.261 8.465 -0.204 RESID 53 (V): N 121.902 121.902 123.553 -1.651 RESID 53 (V): HA 3.950 3.950 3.932 0.018 RESID 53 (V): C 173.279 173.279 175.504 -2.225 RESID 53 (V): CA 63.176 63.176 62.206 0.970 RESID 53 (V): CB 32.099 32.099 30.526 1.573 RESID 53 (V): H 7.997 7.997 8.542 -0.545 RESID 54 (K): N 123.522 123.522 125.070 -1.548 RESID 54 (K): HA 4.260 4.260 4.201 0.059 RESID 54 (K): C 174.481 174.481 178.049 -3.568 RESID 54 (K): CA 56.347 56.347 58.838 -2.491 RESID 54 (K): CB 32.099 32.099 32.915 -0.816 RESID 54 (K): H 8.054 8.054 8.718 -0.664 RESID 55 (V): N 120.647 120.647 120.692 -0.045 RESID 55 (V): HA 3.947 3.947 3.439 0.508 RESID 55 (V): C 174.955 174.955 177.864 -2.909 RESID 55 (V): CA 64.600 64.600 66.835 -2.235 RESID 55 (V): CB 31.877 31.877 31.494 0.383 RESID 55 (V): H 8.225 8.225 8.158 0.067 RESID 56 (S): N 117.785 117.785 114.104 3.681 RESID 56 (S): HA 4.390 4.390 4.233 0.157 RESID 56 (S): C 172.300 172.300 176.650 -4.350 RESID 56 (S): CA 60.000 60.000 61.708 -1.708 RESID 56 (S): CB 62.879 62.879 62.839 0.040 RESID 56 (S): H 8.260 8.260 8.130 0.130 RESID 57 (L): N 123.318 123.318 122.687 0.631 RESID 57 (L): HA 4.090 4.090 4.167 -0.077 RESID 57 (L): C 175.932 175.932 178.523 -2.591 RESID 57 (L): CA 57.502 57.502 58.207 -0.705 RESID 57 (L): CB 41.721 41.721 41.992 -0.271 RESID 57 (L): H 8.091 8.091 7.723 0.368 RESID 58 (F): N 118.020 118.020 117.542 0.478 RESID 58 (F): HA 4.330 4.330 4.449 -0.119 RESID 58 (F): C 174.912 174.912 178.202 -3.290 RESID 58 (F): CA 60.600 60.600 61.485 -0.885 RESID 58 (F): CB 38.552 38.552 38.505 0.047 RESID 58 (F): H 8.066 8.066 8.640 -0.574 RESID 59 (T): N 115.324 115.324 117.742 -2.418 RESID 59 (T): HA 4.310 4.310 4.240 0.070 RESID 59 (T): C 173.380 173.380 176.242 -2.862 RESID 59 (T): CA 66.313 66.313 67.936 -1.623 RESID 59 (T): CB 67.700 67.700 68.865 -1.165 RESID 59 (T): H 8.287 8.287 8.354 -0.067 RESID 60 (A): N 123.621 123.621 124.831 -1.210 RESID 60 (A): HA 4.280 4.280 4.235 0.045 RESID 60 (A): C 176.978 176.978 179.228 -2.250 RESID 60 (A): CA 55.100 55.100 55.120 -0.020 RESID 60 (A): CB 17.728 17.728 18.216 -0.488 RESID 60 (A): H 7.983 7.983 8.437 -0.454 RESID 61 (F): N 118.520 118.520 119.660 -1.140 RESID 61 (F): HA 4.260 4.260 4.207 0.053 RESID 61 (F): C 175.369 175.369 177.255 -1.886 RESID 61 (F): CA 60.179 60.179 62.450 -2.271 RESID 61 (F): CB 38.706 38.706 39.362 -0.656 RESID 61 (F): H 8.007 8.007 8.414 -0.407 RESID 62 (F): N 122.314 122.314 119.673 2.641 RESID 62 (F): HA 4.000 4.000 4.203 -0.203 RESID 62 (F): C 174.697 174.697 177.235 -2.538 RESID 62 (F): CA 60.517 60.517 60.827 -0.310 RESID 62 (F): CB 38.770 38.770 38.889 -0.119 RESID 62 (F): H 8.546 8.546 8.296 0.250 RESID 63 (L): N 119.399 119.399 120.581 -1.182 RESID 63 (L): HA 3.870 3.870 3.443 0.427 RESID 63 (L): C 175.774 175.774 178.522 -2.748 RESID 63 (L): CA 56.925 56.925 58.144 -1.219 RESID 63 (L): CB 41.207 41.207 41.495 -0.288 RESID 63 (L): H 8.396 8.396 8.110 0.286 RESID 64 (A): N 120.221 120.221 119.435 0.786 RESID 64 (A): HA 3.960 3.960 3.760 0.200 RESID 64 (A): C 177.267 177.267 179.393 -2.126 RESID 64 (A): CA 54.600 54.600 55.113 -0.513 RESID 64 (A): CB 17.784 17.784 17.810 -0.026 RESID 64 (A): H 8.025 8.025 8.175 -0.150 RESID 65 (T): N 113.648 113.648 114.483 -0.835 RESID 65 (T): HA 3.980 3.980 3.902 0.078 RESID 65 (T): CA 66.291 66.291 66.683 -0.392 RESID 65 (T): CB 67.914 67.914 68.683 -0.769 RESID 65 (T): H 7.717 7.717 7.869 -0.152 RESID 66 (I): N 120.291 120.291 119.094 1.197 RESID 66 (I): HA 3.740 3.740 3.767 -0.027 RESID 66 (I): C 174.951 174.951 176.906 -1.955 RESID 66 (I): CA 64.880 64.880 62.173 2.707 RESID 66 (I): CB 37.166 37.166 37.035 0.131 RESID 66 (I): H 7.738 7.738 7.801 -0.063 RESID 67 (M): N 117.618 117.618 118.202 -0.584 RESID 67 (M): HA 4.220 4.220 4.299 -0.079 RESID 67 (M): C 175.142 175.142 176.819 -1.677 RESID 67 (M): CA 56.723 56.723 57.467 -0.744 RESID 67 (M): CB 31.951 31.951 34.094 -2.143 RESID 67 (M): H 7.823 7.823 7.899 -0.076 RESID 68 (G): N 107.110 107.110 108.549 -1.439 RESID 68 (G): C 172.260 172.260 173.411 -1.151 RESID 68 (G): CA 45.800 45.800 45.184 0.616 RESID 68 (G): H 7.937 7.937 8.459 -0.522 RESID 69 (V): N 120.431 120.431 118.372 2.059 RESID 69 (V): HA 4.220 4.220 4.337 -0.117 RESID 69 (V): CA 63.900 63.900 60.616 3.284 RESID 69 (V): CB 31.506 31.506 34.602 -3.096 RESID 69 (V): H 7.697 7.697 7.792 -0.095 RESID 70 (R): N 121.420 121.420 124.003 -2.583 RESID 70 (R): HA 3.810 3.810 4.356 -0.546 RESID 70 (R): CA 56.400 56.400 56.956 -0.556 RESID 70 (R): CB 30.097 30.097 30.944 -0.847 RESID 70 (R): H 7.889 7.889 8.261 -0.372 RESID 71 (F): N 119.949 119.949 121.400 -1.451 RESID 71 (F): HA 4.510 4.510 4.252 0.258 RESID 71 (F): CA 58.600 58.600 59.727 -1.127 RESID 71 (F): CB 39.145 39.145 39.572 -0.427 RESID 71 (F): H 8.101 8.101 8.768 -0.667 RESID 72 (K): N 122.193 122.193 115.530 6.663 RESID 72 (K): CA 56.800 56.800 55.645 1.155 RESID 72 (K): CB 32.322 32.322 34.725 -2.403 RESID 72 (K): H 8.090 8.090 7.702 0.388 RESID 73 (R): N 119.650 119.650 121.379 -1.729 RESID 73 (R): CA 56.089 56.089 56.200 -0.111 RESID 73 (R): CB 30.171 30.171 31.237 -1.066 RESID 73 (R): H 8.052 8.052 8.694 -0.642 RESID 74 (S): N 115.734 115.734 118.891 -3.157 RESID 74 (S): CA 58.355 58.355 58.797 -0.442 RESID 74 (S): CB 63.404 63.404 63.729 -0.325 RESID 74 (S): H 7.912 7.912 8.402 -0.490 RESID 75 (K): N 122.370 122.370 126.681 -4.311 RESID 75 (K): CA 56.135 56.135 56.868 -0.734 RESID 75 (K): CB 32.175 32.175 32.474 -0.299 RESID 75 (K): H 8.067 8.067 8.599 -0.532 RESID 77 (I): N 119.592 119.592 117.738 1.854 RESID 77 (I): HA 3.810 3.810 3.835 -0.025 RESID 77 (I): CA 64.900 64.900 62.319 2.582 RESID 77 (I): CB 39.145 39.145 36.689 2.456 RESID 77 (I): H 7.837 7.837 8.018 -0.181 RESID 78 (M): N 121.645 121.645 121.382 0.263 RESID 78 (M): CA 52.982 52.982 54.285 -1.303 RESID 78 (M): CB 32.173 32.173 35.384 -3.211 RESID 78 (M): H 7.950 7.950 7.818 0.132 RESID 79 (P): HA 4.140 4.140 4.636 -0.496 RESID 79 (P): C 173.921 173.921 176.079 -2.158 RESID 79 (P): CA 62.800 62.800 62.719 0.081 RESID 79 (P): CB 31.136 31.136 29.611 1.525 RESID 80 (A): N 124.431 124.431 124.246 0.185 RESID 80 (A): HA 4.400 4.400 4.147 0.253 RESID 80 (A): C 176.234 176.234 179.243 -3.009 RESID 80 (A): CA 53.300 53.300 54.960 -1.660 RESID 80 (A): CB 18.498 18.498 18.951 -0.453 RESID 80 (A): H 8.320 8.320 8.274 0.046 RESID 81 (G): N 106.834 106.834 107.417 -0.583 RESID 81 (G): C 172.398 172.398 175.954 -3.556 RESID 81 (G): CA 45.600 45.600 47.447 -1.847 RESID 81 (G): H 8.458 8.458 8.752 -0.294 RESID 82 (L): N 121.043 121.043 121.776 -0.733 RESID 82 (L): HA 4.200 4.200 3.882 0.318 RESID 82 (L): C 174.783 174.783 178.725 -3.942 RESID 82 (L): CA 56.300 56.300 57.517 -1.217 RESID 82 (L): CB 42.106 42.106 41.900 0.206 RESID 82 (L): H 7.687 7.687 7.781 -0.094 RESID 83 (V): N 114.737 114.737 118.220 -3.483 RESID 83 (V): HA 3.980 3.980 3.485 0.495 RESID 83 (V): C 173.634 173.634 177.693 -4.059 RESID 83 (V): CA 62.400 62.400 66.134 -3.734 RESID 83 (V): CB 31.585 31.585 31.372 0.213 RESID 83 (V): H 7.602 7.602 7.798 -0.196 RESID 84 (A): N 124.320 124.320 121.408 2.912 RESID 84 (A): HA 4.150 4.150 4.090 0.060 RESID 84 (A): C 175.746 175.746 179.702 -3.956 RESID 84 (A): CA 53.300 53.300 55.277 -1.977 RESID 84 (A): CB 18.241 18.241 17.986 0.255 RESID 84 (A): H 7.891 7.891 8.086 -0.195 RESID 85 (G): N 106.807 106.807 108.537 -1.730 RESID 85 (G): C 171.752 171.752 175.943 -4.191 RESID 85 (G): CA 45.249 45.249 47.015 -1.766 RESID 85 (G): H 8.204 8.204 8.329 -0.125 RESID 86 (L): N 121.266 121.266 122.452 -1.186 RESID 86 (L): HA 4.380 4.380 3.961 0.419 RESID 86 (L): C 173.702 173.702 179.497 -5.795 RESID 86 (L): CA 55.000 55.000 57.596 -2.596 RESID 86 (L): CB 42.298 42.298 40.707 1.591 RESID 86 (L): H 7.718 7.718 8.309 -0.591 RESID 87 (S): N 115.658 115.658 114.657 1.001 RESID 87 (S): HA 4.370 4.370 4.108 0.262 RESID 87 (S): C 172.479 172.479 176.657 -4.178 RESID 87 (S): CA 57.200 57.200 62.039 -4.839 RESID 87 (S): CB 64.174 64.174 63.072 1.102 RESID 87 (S): H 7.659 7.659 8.090 -0.431 RESID 88 (L): N 123.720 123.720 122.648 1.072 RESID 88 (L): HA 4.600 4.600 3.889 0.711 RESID 88 (L): C 175.932 175.932 178.658 -2.726 RESID 88 (L): CA 57.600 57.600 58.504 -0.904 RESID 88 (L): CB 41.400 41.400 41.845 -0.445 RESID 88 (L): H 8.733 8.733 8.058 0.675 RESID 89 (M): N 116.684 116.684 117.679 -0.995 RESID 89 (M): HA 4.280 4.280 3.893 0.387 RESID 89 (M): C 175.789 175.789 178.797 -3.008 RESID 89 (M): CA 56.915 56.915 58.992 -2.077 RESID 89 (M): CB 31.007 31.007 32.053 -1.046 RESID 89 (M): H 8.342 8.342 8.570 -0.228 RESID 90 (M): N 119.182 119.182 118.648 0.534 RESID 90 (M): HA 4.110 4.110 3.991 0.119 RESID 90 (M): C 175.588 175.588 178.543 -2.955 RESID 90 (M): CA 57.951 57.951 59.426 -1.475 RESID 90 (M): CB 32.226 32.226 32.498 -0.272 RESID 90 (M): H 7.720 7.720 8.004 -0.284 RESID 91 (I): N 119.077 119.077 119.837 -0.760 RESID 91 (I): HA 4.110 4.110 3.609 0.501 RESID 91 (I): C 174.634 174.634 178.767 -4.133 RESID 91 (I): CA 64.100 64.100 65.320 -1.220 RESID 91 (I): CB 37.143 37.143 37.657 -0.514 RESID 91 (I): H 7.662 7.662 8.150 -0.488 RESID 92 (L): N 119.646 119.646 119.355 0.291 RESID 92 (L): HA 4.530 4.530 3.962 0.568 RESID 92 (L): C 175.430 175.430 179.240 -3.810 RESID 92 (L): CA 57.800 57.800 57.942 -0.142 RESID 92 (L): CB 40.758 40.758 40.437 0.321 RESID 92 (L): H 8.142 8.142 8.311 -0.169 RESID 93 (R): N 116.394 116.394 119.532 -3.138 RESID 93 (R): HA 4.140 4.140 3.995 0.145 RESID 93 (R): C 175.961 175.961 178.390 -2.429 RESID 93 (R): CA 59.100 59.100 58.814 0.286 RESID 93 (R): CB 29.404 29.404 29.483 -0.079 RESID 93 (R): H 7.893 7.893 8.328 -0.435 RESID 94 (L): N 119.114 119.114 119.398 -0.284 RESID 94 (L): HA 4.110 4.110 4.032 0.078 RESID 94 (L): C 175.889 175.889 178.723 -2.834 RESID 94 (L): CA 57.300 57.300 58.275 -0.975 RESID 94 (L): CB 41.296 41.296 41.191 0.105 RESID 94 (L): H 7.622 7.622 8.119 -0.497 RESID 95 (V): N 117.704 117.704 116.955 0.749 RESID 95 (V): HA 3.530 3.530 3.839 -0.309 RESID 95 (V): C 175.042 175.042 178.251 -3.209 RESID 95 (V): CA 66.419 66.419 66.037 0.382 RESID 95 (V): CB 31.357 31.357 32.013 -0.656 RESID 95 (V): H 8.026 8.026 7.272 0.754 RESID 96 (L): N 117.185 117.185 121.291 -4.106 RESID 96 (L): HA 3.980 3.980 3.917 0.063 RESID 96 (L): C 176.579 176.579 179.565 -2.986 RESID 96 (L): CA 56.800 56.800 57.837 -1.037 RESID 96 (L): CB 40.951 40.951 40.895 0.056 RESID 96 (L): H 7.893 7.893 8.152 -0.259 RESID 97 (L): N 118.471 118.471 120.390 -1.919 RESID 97 (L): HA 4.180 4.180 3.955 0.225 RESID 97 (L): C 175.802 175.802 178.807 -3.005 RESID 97 (L): CA 56.300 56.300 58.313 -2.013 RESID 97 (L): CB 41.592 41.592 41.940 -0.348 RESID 97 (L): H 7.545 7.545 8.409 -0.864 RESID 98 (L): N 118.162 118.162 118.856 -0.694 RESID 98 (L): HA 4.230 4.230 4.081 0.149 RESID 98 (L): C 174.174 174.174 177.759 -3.585 RESID 98 (L): CA 56.283 56.283 56.967 -0.684 RESID 98 (L): CB 42.362 42.362 42.391 -0.029 RESID 98 (L): H 7.688 7.688 7.979 -0.291 N HA C CA CB H RESID 3 (L): -2.602 ----- -0.025 1.927 0.544 0.313 RESID 4 (I): -2.062 -0.523 0.238 4.067 -4.909 -0.189 RESID 5 (G): -3.816 ----- -0.636 1.397 ----- -0.145 RESID 6 (F): -1.668 0.032 -2.547 -0.602 -0.727 -0.583 RESID 7 (G): -0.231 ----- -4.064 -0.591 ----- 0.102 RESID 8 (Y): -0.474 0.008 -3.890 0.099 -0.005 0.392 RESID 9 (A): 0.017 0.071 -0.755 -0.216 -0.255 -0.457 RESID 10 (A): 0.413 -0.277 -3.515 0.011 -0.711 0.405 RESID 11 (L): -1.540 -0.132 -2.039 -0.599 -0.850 0.054 RESID 12 (V): 3.168 0.019 -1.466 -1.303 -0.126 -0.240 RESID 13 (T): 0.095 0.689 -2.778 -1.385 -1.040 0.062 RESID 14 (F): -0.472 0.174 -2.895 -1.600 -0.332 0.008 RESID 15 (G): 0.538 ----- -3.347 -0.518 ----- -0.185 RESID 16 (S): -1.188 0.192 ----- -1.056 -0.294 -0.043 RESID 17 (I): -0.504 0.248 -4.560 -2.278 0.100 -0.363 RESID 18 (F): -3.102 0.224 -3.667 -2.393 -0.214 -0.704 RESID 19 (G): 2.371 ----- -2.410 0.574 ----- 0.151 RESID 20 (Y): 0.240 0.251 -2.128 -0.373 1.476 -0.168 RESID 21 (K): 0.185 -0.079 -2.015 -0.411 -1.319 -0.645 RESID 22 (R): 1.607 ----- -0.714 0.190 -2.361 0.489 RESID 23 (R): 0.957 -0.100 -2.275 0.488 -0.577 -0.190 RESID 24 (G): -0.312 ----- -2.742 -0.440 ----- -0.350 RESID 25 (G): 2.009 ----- -2.677 -0.523 ----- -0.042 RESID 26 (V): -4.041 -0.028 1.332 1.883 -1.064 0.309 RESID 27 (P): ----- ----- 1.858 -1.365 ----- ----- RESID 28 (S): 1.197 -0.064 ----- 2.393 ----- -0.256 RESID 29 (L): -1.429 0.200 -1.931 -0.725 0.102 -0.110 RESID 30 (I): -0.351 0.721 -1.427 -1.420 0.759 0.065 RESID 31 (A): 0.437 -0.070 -2.962 0.788 -0.095 0.043 RESID 32 (G): -2.690 ----- -1.649 -0.121 ----- -0.012 RESID 33 (L): -0.282 -0.235 -2.084 -0.892 -0.413 -0.140 RESID 34 (F): 0.328 0.055 -3.212 -2.298 -0.026 -0.322 RESID 35 (V): -2.479 -0.079 -1.438 -2.889 -0.250 -0.228 RESID 36 (G): 1.385 ----- -2.419 -1.517 ----- -0.131 RESID 37 (C): 0.422 0.127 -3.109 -0.161 33.951 -0.192 RESID 38 (L): -1.491 0.164 -1.532 -2.174 -0.293 -0.194 RESID 39 (A): 1.822 0.163 -1.662 -1.810 -0.166 -0.215 RESID 40 (G): -0.058 ----- -3.406 -1.726 ----- -0.017 RESID 41 (Y): -1.229 -0.223 -4.050 -2.044 -0.312 -0.540 RESID 42 (G): 0.838 ----- -3.044 -0.738 ----- -0.027 RESID 43 (A): -1.406 0.083 -3.042 -1.825 -0.046 -0.665 RESID 44 (Y): 1.652 0.057 -3.277 -2.019 -0.191 -0.260 RESID 45 (R): 0.953 -0.136 -3.305 -2.285 -0.948 0.241 RESID 46 (V): -1.239 0.100 -2.429 -1.492 -0.701 -0.978 RESID 47 (S): 4.669 0.122 -1.704 -0.963 0.412 -0.133 RESID 48 (N): 0.095 -0.145 ----- -0.083 -0.468 -0.177 RESID 49 (D): -1.092 -0.288 ----- -0.005 -0.928 0.041 RESID 50 (K): -0.801 -0.178 -2.394 0.812 -1.822 -0.395 RESID 51 (R): 1.379 0.084 -1.125 -0.173 -0.049 -0.483 RESID 52 (D): 1.129 0.249 -2.643 -0.570 -0.837 -0.204 RESID 53 (V): -1.651 0.018 -2.225 0.970 1.573 -0.545 RESID 54 (K): -1.548 0.059 -3.568 -2.491 -0.816 -0.664 RESID 55 (V): -0.045 0.508 -2.909 -2.235 0.383 0.067 RESID 56 (S): 3.681 0.157 -4.350 -1.708 0.040 0.130 RESID 57 (L): 0.631 -0.077 -2.591 -0.705 -0.271 0.368 RESID 58 (F): 0.478 -0.119 -3.290 -0.885 0.047 -0.574 RESID 59 (T): -2.418 0.070 -2.862 -1.623 -1.165 -0.067 RESID 60 (A): -1.210 0.045 -2.250 -0.020 -0.488 -0.454 RESID 61 (F): -1.140 0.053 -1.886 -2.271 -0.656 -0.407 RESID 62 (F): 2.641 -0.203 -2.538 -0.310 -0.119 0.250 RESID 63 (L): -1.182 0.427 -2.748 -1.219 -0.288 0.286 RESID 64 (A): 0.786 0.200 -2.126 -0.513 -0.026 -0.150 RESID 65 (T): -0.835 0.078 ----- -0.392 -0.769 -0.152 RESID 66 (I): 1.197 -0.027 -1.955 2.707 0.131 -0.063 RESID 67 (M): -0.584 -0.079 -1.677 -0.744 -2.143 -0.076 RESID 68 (G): -1.439 ----- -1.151 0.616 ----- -0.522 RESID 69 (V): 2.059 -0.117 ----- 3.284 -3.096 -0.095 RESID 70 (R): -2.583 -0.546 ----- -0.556 -0.847 -0.372 RESID 71 (F): -1.451 0.258 ----- -1.127 -0.427 -0.667 RESID 72 (K): 6.663 ----- ----- 1.155 -2.403 0.388 RESID 73 (R): -1.729 ----- ----- -0.111 -1.066 -0.642 RESID 74 (S): -3.157 ----- ----- -0.442 -0.325 -0.490 RESID 75 (K): -4.311 ----- ----- -0.734 -0.299 -0.532 RESID 77 (I): 1.854 -0.025 ----- 2.582 2.456 -0.181 RESID 78 (M): 0.263 ----- ----- -1.303 -3.211 0.132 RESID 79 (P): ----- -0.496 -2.158 0.081 1.525 ----- RESID 80 (A): 0.185 0.253 -3.009 -1.660 -0.453 0.046 RESID 81 (G): -0.583 ----- -3.556 -1.847 ----- -0.294 RESID 82 (L): -0.733 0.318 -3.942 -1.217 0.206 -0.094 RESID 83 (V): -3.483 0.495 -4.059 -3.734 0.213 -0.196 RESID 84 (A): 2.912 0.060 -3.956 -1.977 0.255 -0.195 RESID 85 (G): -1.730 ----- -4.191 -1.766 ----- -0.125 RESID 86 (L): -1.186 0.419 -5.795 -2.596 1.591 -0.591 RESID 87 (S): 1.001 0.262 -4.178 -4.839 1.102 -0.431 RESID 88 (L): 1.072 0.711 -2.726 -0.904 -0.445 0.675 RESID 89 (M): -0.995 0.387 -3.008 -2.077 -1.046 -0.228 RESID 90 (M): 0.534 0.119 -2.955 -1.475 -0.272 -0.284 RESID 91 (I): -0.760 0.501 -4.133 -1.220 -0.514 -0.488 RESID 92 (L): 0.291 0.568 -3.810 -0.142 0.321 -0.169 RESID 93 (R): -3.138 0.145 -2.429 0.286 -0.079 -0.435 RESID 94 (L): -0.284 0.078 -2.834 -0.975 0.105 -0.497 RESID 95 (V): 0.749 -0.309 -3.209 0.382 -0.656 0.754 RESID 96 (L): -4.106 0.063 -2.986 -1.037 0.056 -0.259 RESID 97 (L): -1.919 0.225 -3.005 -2.013 -0.348 -0.864 RESID 98 (L): -0.694 0.149 -3.585 -0.684 -0.029 -0.291 DATA CS_STAT_INFO N RMS: 1.900 ppm Count: 94 Average Difference: 0.286 +/- 1.889 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 100 Average Difference: -0.097 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 2.866 ppm Count: 81 Average Difference: 2.583 +/- 1.250 ppm DATA CS_STAT_INFO CA RMS: 1.582 ppm Count: 96 Average Difference: 0.677 +/- 1.438 ppm DATA CS_STAT_INFO CB RMS: 3.960 ppm Count: 81 Average Difference: 0.018 +/- 3.985 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 94 Average Difference: 0.178 +/- 0.326 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 124.172 -3.636 RESID 2 (D): CA 55.918 55.918 54.205 1.713 RESID 2 (D): CB 37.959 37.959 41.756 -3.797 RESID 2 (D): H 7.863 7.863 8.300 -0.437 RESID 3 (L): N 121.414 121.414 120.405 1.009 RESID 3 (L): C 176.162 176.162 175.572 0.590 RESID 3 (L): CA 57.600 57.600 55.078 2.522 RESID 3 (L): CB 41.657 41.657 42.879 -1.222 RESID 3 (L): H 8.285 8.285 8.295 -0.010 RESID 4 (I): N 118.854 118.854 123.040 -4.186 RESID 4 (I): HA 3.740 3.740 4.415 -0.675 RESID 4 (I): C 175.228 175.228 175.781 -0.553 RESID 4 (I): CA 64.500 64.500 61.596 2.904 RESID 4 (I): CB 37.102 37.102 38.876 -1.774 RESID 4 (I): H 8.031 8.031 8.419 -0.388 RESID 5 (G): N 107.478 107.478 109.990 -2.512 RESID 5 (G): C 174.424 174.424 173.889 0.535 RESID 5 (G): CA 47.059 47.059 44.729 2.330 RESID 5 (G): H 8.148 8.148 8.004 0.144 RESID 6 (F): N 122.774 122.774 123.159 -0.385 RESID 6 (F): HA 4.480 4.480 4.444 0.036 RESID 6 (F): C 175.113 175.113 176.740 -1.627 RESID 6 (F): CA 60.017 60.017 59.722 0.294 RESID 6 (F): CB 38.774 38.774 39.631 -0.857 RESID 6 (F): H 8.194 8.194 8.457 -0.263 RESID 7 (G): N 107.938 107.938 107.644 0.294 RESID 7 (G): C 171.838 171.838 175.860 -4.022 RESID 7 (G): CA 47.100 47.100 47.436 -0.336 RESID 7 (G): H 8.697 8.697 8.592 0.105 RESID 8 (Y): N 121.785 121.785 123.153 -1.368 RESID 8 (Y): HA 4.150 4.150 4.088 0.062 RESID 8 (Y): C 174.180 174.180 177.532 -3.352 RESID 8 (Y): CA 61.300 61.300 60.975 0.325 RESID 8 (Y): CB 37.959 37.959 38.256 -0.297 RESID 8 (Y): H 8.710 8.710 8.317 0.393 RESID 9 (A): N 120.233 120.233 120.358 -0.125 RESID 9 (A): HA 3.950 3.950 3.911 0.039 RESID 9 (A): C 178.059 178.059 178.618 -0.559 RESID 9 (A): CA 54.872 54.872 55.046 -0.174 RESID 9 (A): CB 17.562 17.562 17.639 -0.077 RESID 9 (A): H 7.843 7.843 8.180 -0.337 RESID 10 (A): N 121.797 121.797 121.327 0.470 RESID 10 (A): HA 3.950 3.950 4.037 -0.087 RESID 10 (A): C 176.191 176.191 179.567 -3.376 RESID 10 (A): CA 54.600 54.600 54.419 0.181 RESID 10 (A): CB 17.562 17.562 17.981 -0.419 RESID 10 (A): H 8.212 8.212 7.533 0.679 RESID 11 (L): N 119.442 119.442 120.702 -1.260 RESID 11 (L): HA 3.937 3.937 4.064 -0.127 RESID 11 (L): C 176.694 176.694 178.745 -2.051 RESID 11 (L): CA 57.800 57.800 57.701 0.099 RESID 11 (L): CB 41.222 41.222 40.893 0.329 RESID 11 (L): H 8.065 8.065 7.912 0.153 RESID 12 (V): N 118.323 118.323 119.004 -0.681 RESID 12 (V): HA 3.640 3.640 3.446 0.194 RESID 12 (V): C 176.536 176.536 177.809 -1.273 RESID 12 (V): CA 65.400 65.400 67.414 -2.014 RESID 12 (V): CB 31.135 31.135 31.753 -0.618 RESID 12 (V): H 8.051 8.051 8.259 -0.208 RESID 13 (T): N 118.298 118.298 116.491 1.807 RESID 13 (T): HA 4.660 4.660 3.825 0.835 RESID 13 (T): C 173.734 173.734 176.617 -2.883 RESID 13 (T): CA 66.300 66.300 66.958 -0.658 RESID 13 (T): CB 67.775 67.775 68.748 -0.973 RESID 13 (T): H 7.944 7.944 8.004 -0.060 RESID 14 (F): N 121.328 121.328 121.538 -0.210 RESID 14 (F): HA 4.340 4.340 4.123 0.217 RESID 14 (F): C 174.783 174.783 177.617 -2.834 RESID 14 (F): CA 60.500 60.500 60.954 -0.454 RESID 14 (F): CB 38.626 38.626 38.638 -0.012 RESID 14 (F): H 8.567 8.567 8.193 0.374 RESID 15 (G): N 106.871 106.871 106.558 0.313 RESID 15 (G): C 172.858 172.858 176.038 -3.180 RESID 15 (G): CA 46.900 46.900 46.941 -0.041 RESID 15 (G): H 8.475 8.475 8.354 0.121 RESID 16 (S): N 116.214 116.214 117.518 -1.304 RESID 16 (S): HA 4.280 4.280 4.050 0.230 RESID 16 (S): CA 60.300 60.300 61.489 -1.189 RESID 16 (S): CB 62.879 62.879 63.220 -0.341 RESID 16 (S): H 7.963 7.963 8.220 -0.257 RESID 17 (I): N 121.024 121.024 120.928 0.096 RESID 17 (I): HA 3.946 3.946 3.699 0.247 RESID 17 (I): C 173.935 173.935 178.791 -4.856 RESID 17 (I): CA 63.100 63.100 64.831 -1.731 RESID 17 (I): CB 38.107 38.107 37.221 0.886 RESID 17 (I): H 7.676 7.676 8.407 -0.731 RESID 18 (F): N 117.142 117.142 120.385 -3.243 RESID 18 (F): HA 4.430 4.430 4.170 0.260 RESID 18 (F): C 173.504 173.504 177.373 -3.869 RESID 18 (F): CA 58.500 58.500 61.081 -2.581 RESID 18 (F): CB 38.774 38.774 38.671 0.103 RESID 18 (F): H 7.703 7.703 8.296 -0.593 RESID 19 (G): N 107.303 107.303 104.600 2.703 RESID 19 (G): C 171.593 171.593 174.038 -2.445 RESID 19 (G): CA 45.600 45.600 45.042 0.558 RESID 19 (G): H 7.722 7.722 7.796 -0.074 RESID 20 (Y): N 119.862 119.862 119.592 0.270 RESID 20 (Y): HA 4.392 4.392 3.999 0.393 RESID 20 (Y): C 173.174 173.174 174.466 -1.292 RESID 20 (Y): CA 58.500 58.500 59.242 -0.742 RESID 20 (Y): CB 38.404 38.404 37.432 0.972 RESID 20 (Y): H 7.880 7.880 7.736 0.144 RESID 21 (K): N 122.335 122.335 127.933 -5.598 RESID 21 (K): HA 4.390 4.390 4.398 -0.008 RESID 21 (K): C 173.547 173.547 175.006 -1.459 RESID 21 (K): CA 55.800 55.800 56.765 -0.965 RESID 21 (K): CB 32.396 32.396 32.728 -0.332 RESID 21 (K): H 7.934 7.934 8.320 -0.386 RESID 22 (R): N 120.612 120.612 118.837 1.775 RESID 22 (R): C 173.547 173.547 175.453 -1.906 RESID 22 (R): CA 55.834 55.834 56.434 -0.600 RESID 22 (R): CB 30.101 30.101 30.221 -0.120 RESID 22 (R): H 7.905 7.905 7.677 0.228 RESID 23 (R): N 121.748 121.748 123.121 -1.373 RESID 23 (R): HA 4.310 4.310 4.132 0.178 RESID 23 (R): C 173.863 173.863 175.870 -2.007 RESID 23 (R): CA 55.800 55.800 56.964 -1.164 RESID 23 (R): CB 30.245 30.245 30.016 0.229 RESID 23 (R): H 8.175 8.175 8.064 0.111 RESID 24 (G): N 109.528 109.528 111.880 -2.352 RESID 24 (G): C 171.752 171.752 172.650 -0.898 RESID 24 (G): CA 44.900 44.900 44.458 0.442 RESID 24 (G): H 8.264 8.264 8.194 0.070 RESID 25 (G): N 108.563 108.563 109.956 -1.393 RESID 25 (G): C 171.701 171.701 174.000 -2.299 RESID 25 (G): CA 44.600 44.600 45.177 -0.577 RESID 25 (G): H 8.208 8.208 7.890 0.318 RESID 26 (V): N 121.164 121.164 125.558 -4.394 RESID 26 (V): HA 4.010 4.010 4.071 -0.061 RESID 26 (V): C 175.888 175.888 174.381 1.507 RESID 26 (V): CA 63.900 63.900 61.485 2.415 RESID 26 (V): CB 30.690 30.690 32.657 -1.967 RESID 26 (V): H 8.485 8.485 8.118 0.367 RESID 27 (P): C 177.660 177.660 175.804 1.856 RESID 27 (P): CA 61.847 61.847 63.255 -1.408 RESID 28 (S): N 116.023 116.023 115.372 0.651 RESID 28 (S): HA 4.280 4.280 4.348 -0.068 RESID 28 (S): CA 61.100 61.100 58.685 2.415 RESID 28 (S): H 7.948 7.948 8.118 -0.170 RESID 29 (L): N 124.029 124.029 124.486 -0.457 RESID 29 (L): HA 4.170 4.170 4.007 0.163 RESID 29 (L): C 176.132 176.132 178.196 -2.064 RESID 29 (L): CA 57.500 57.500 58.326 -0.826 RESID 29 (L): CB 42.038 42.038 41.969 0.069 RESID 29 (L): H 8.201 8.201 8.199 0.002 RESID 30 (I): N 117.098 117.098 118.747 -1.649 RESID 30 (I): HA 4.370 4.370 3.618 0.752 RESID 30 (I): C 176.478 176.478 177.045 -0.567 RESID 30 (I): CA 63.079 63.079 65.257 -2.178 RESID 30 (I): CB 36.973 36.973 37.737 -0.764 RESID 30 (I): H 7.662 7.662 7.648 0.014 RESID 31 (A): N 122.447 122.447 121.453 0.994 RESID 31 (A): HA 4.034 4.034 4.062 -0.028 RESID 31 (A): C 177.067 177.067 179.956 -2.889 RESID 31 (A): CA 55.962 55.962 55.301 0.661 RESID 31 (A): CB 17.856 17.856 17.672 0.184 RESID 31 (A): H 8.096 8.096 7.685 0.411 RESID 32 (G): N 104.056 104.056 106.724 -2.668 RESID 32 (G): C 174.251 174.251 176.196 -1.945 RESID 32 (G): CA 46.500 46.500 46.886 -0.386 RESID 32 (G): H 8.123 8.123 8.167 -0.044 RESID 33 (L): N 123.250 123.250 123.750 -0.500 RESID 33 (L): HA 3.857 3.857 4.177 -0.320 RESID 33 (L): C 176.033 176.033 178.961 -2.928 RESID 33 (L): CA 56.668 56.668 57.575 -0.907 RESID 33 (L): CB 41.721 41.721 41.247 0.474 RESID 33 (L): H 7.914 7.914 8.117 -0.203 RESID 34 (F): N 119.757 119.757 118.976 0.781 RESID 34 (F): HA 4.200 4.200 4.162 0.038 RESID 34 (F): C 174.374 174.374 178.176 -3.802 RESID 34 (F): CA 59.876 59.876 62.861 -2.985 RESID 34 (F): CB 38.834 38.834 38.691 0.143 RESID 34 (F): H 8.287 8.287 8.660 -0.373 RESID 35 (V): N 117.791 117.791 119.669 -1.878 RESID 35 (V): HA 3.610 3.610 3.645 -0.035 RESID 35 (V): C 176.205 176.205 178.374 -2.169 RESID 35 (V): CA 64.559 64.559 67.656 -3.097 RESID 35 (V): CB 31.432 31.432 31.142 0.290 RESID 35 (V): H 8.235 8.235 8.398 -0.163 RESID 36 (G): N 108.551 108.551 107.328 1.223 RESID 36 (G): C 173.749 173.749 175.980 -2.231 RESID 36 (G): CA 46.083 46.083 47.541 -1.458 RESID 36 (G): H 8.178 8.178 8.398 -0.220 RESID 37 (C): N 121.173 121.173 121.231 -0.058 RESID 37 (C): HA 4.180 4.180 4.100 0.080 RESID 37 (C): C 173.710 173.710 176.952 -3.242 RESID 37 (C): CA 63.000 63.000 64.126 -1.126 RESID 37 (C): CB 60.283 60.283 27.283 33.000 RESID 37 (C): H 8.253 8.253 8.034 0.219 RESID 38 (L): N 120.283 120.283 120.315 -0.032 RESID 38 (L): HA 4.060 4.060 3.928 0.132 RESID 38 (L): C 176.679 176.679 178.959 -2.280 RESID 38 (L): CA 56.027 56.027 57.963 -1.936 RESID 38 (L): CB 41.464 41.464 41.301 0.163 RESID 38 (L): H 7.965 7.965 8.327 -0.362 RESID 39 (A): N 122.249 122.249 120.049 2.200 RESID 39 (A): HA 4.142 4.142 4.039 0.103 RESID 39 (A): C 177.915 177.915 179.883 -1.968 RESID 39 (A): CA 53.717 53.717 55.258 -1.541 RESID 39 (A): CB 17.985 17.985 18.198 -0.213 RESID 39 (A): H 8.066 8.066 8.271 -0.205 RESID 40 (G): N 107.377 107.377 107.248 0.129 RESID 40 (G): C 172.527 172.527 175.862 -3.335 RESID 40 (G): CA 45.450 45.450 47.059 -1.609 RESID 40 (G): H 8.172 8.172 8.200 -0.028 RESID 41 (Y): N 122.409 122.409 123.571 -1.162 RESID 41 (Y): HA 3.799 3.799 4.042 -0.243 RESID 41 (Y): C 174.208 174.208 178.272 -4.064 RESID 41 (Y): CA 59.245 59.245 61.100 -1.855 RESID 41 (Y): CB 37.936 37.936 38.207 -0.271 RESID 41 (Y): H 7.800 7.800 8.398 -0.598 RESID 42 (G): N 106.935 106.935 105.962 0.973 RESID 42 (G): C 172.642 172.642 175.611 -2.969 RESID 42 (G): CA 46.265 46.265 47.024 -0.759 RESID 42 (G): H 8.199 8.199 8.242 -0.043 RESID 43 (A): N 123.018 123.018 125.495 -2.477 RESID 43 (A): HA 4.150 4.150 4.016 0.134 RESID 43 (A): C 176.398 176.398 178.871 -2.473 RESID 43 (A): CA 52.883 52.883 54.428 -1.545 RESID 43 (A): CB 18.241 18.241 18.366 -0.125 RESID 43 (A): H 7.758 7.758 8.267 -0.509 RESID 44 (Y): N 119.664 119.664 118.020 1.644 RESID 44 (Y): HA 4.318 4.318 4.199 0.119 RESID 44 (Y): C 174.180 174.180 178.173 -3.993 RESID 44 (Y): CA 58.593 58.593 61.528 -2.935 RESID 44 (Y): CB 38.192 38.192 38.590 -0.397 RESID 44 (Y): H 7.920 7.920 8.108 -0.188 RESID 45 (R): N 119.516 119.516 118.937 0.579 RESID 45 (R): HA 3.930 3.930 4.151 -0.221 RESID 45 (R): C 174.423 174.423 177.718 -3.295 RESID 45 (R): CA 56.027 56.027 58.504 -2.477 RESID 45 (R): CB 30.173 30.173 31.485 -1.312 RESID 45 (R): H 7.956 7.956 8.057 -0.101 RESID 46 (V): N 116.437 116.437 121.644 -5.207 RESID 46 (V): HA 4.060 4.060 4.182 -0.122 RESID 46 (V): C 173.806 173.806 174.956 -1.150 RESID 46 (V): CA 62.300 62.300 60.898 1.403 RESID 46 (V): CB 31.521 31.521 30.011 1.510 RESID 46 (V): H 7.489 7.489 8.567 -1.078 RESID 47 (S): N 117.185 117.185 119.917 -2.732 RESID 47 (S): HA 4.401 4.401 4.433 -0.032 RESID 47 (S): C 172.074 172.074 174.427 -2.353 RESID 47 (S): CA 58.133 58.133 59.011 -0.878 RESID 47 (S): CB 63.468 63.468 64.242 -0.774 RESID 47 (S): H 7.728 7.728 7.861 -0.133 RESID 48 (N): N 121.049 121.049 120.896 0.153 RESID 48 (N): HA 4.590 4.590 4.650 -0.060 RESID 48 (N): CA 53.600 53.600 54.238 -0.638 RESID 48 (N): CB 38.641 38.641 38.619 0.022 RESID 48 (N): H 8.228 8.228 8.599 -0.371 RESID 49 (D): N 120.276 120.276 119.960 0.316 RESID 49 (D): HA 4.530 4.530 4.545 -0.015 RESID 49 (D): CA 54.202 54.202 54.568 -0.366 RESID 49 (D): CB 40.374 40.374 40.976 -0.602 RESID 49 (D): H 8.192 8.192 8.360 -0.168 RESID 50 (K): N 120.660 120.660 119.761 0.899 RESID 50 (K): HA 4.200 4.200 3.876 0.324 RESID 50 (K): C 173.474 173.474 175.274 -1.800 RESID 50 (K): CA 56.300 56.300 57.614 -1.314 RESID 50 (K): CB 32.034 32.034 32.807 -0.773 RESID 50 (K): H 8.003 8.003 8.190 -0.187 RESID 51 (R): N 121.278 121.278 118.083 3.195 RESID 51 (R): HA 4.200 4.200 4.283 -0.083 RESID 51 (R): C 173.303 173.303 173.696 -0.393 RESID 51 (R): CA 56.283 56.283 56.106 0.177 RESID 51 (R): CB 30.238 30.238 31.728 -1.490 RESID 51 (R): H 8.091 8.091 8.165 -0.074 RESID 52 (D): N 121.185 121.185 127.427 -6.242 RESID 52 (D): HA 4.615 4.615 4.454 0.161 RESID 52 (D): C 173.777 173.777 177.502 -3.725 RESID 52 (D): CA 53.979 53.979 56.132 -2.153 RESID 52 (D): CB 40.245 40.245 41.395 -1.150 RESID 52 (D): H 8.261 8.261 8.721 -0.460 RESID 53 (V): N 121.902 121.902 124.058 -2.156 RESID 53 (V): HA 3.950 3.950 3.426 0.524 RESID 53 (V): C 173.279 173.279 177.861 -4.582 RESID 53 (V): CA 63.176 63.176 65.879 -2.703 RESID 53 (V): CB 32.099 32.099 30.675 1.424 RESID 53 (V): H 7.997 7.997 8.456 -0.459 RESID 54 (K): N 123.522 123.522 120.206 3.316 RESID 54 (K): HA 4.260 4.260 4.010 0.251 RESID 54 (K): C 174.481 174.481 178.599 -4.118 RESID 54 (K): CA 56.347 56.347 59.353 -3.006 RESID 54 (K): CB 32.099 32.099 32.241 -0.142 RESID 54 (K): H 8.054 8.054 8.072 -0.018 RESID 55 (V): N 120.647 120.647 119.298 1.349 RESID 55 (V): HA 3.947 3.947 3.431 0.516 RESID 55 (V): C 174.955 174.955 177.375 -2.420 RESID 55 (V): CA 64.600 64.600 66.522 -1.923 RESID 55 (V): CB 31.877 31.877 31.790 0.087 RESID 55 (V): H 8.225 8.225 8.541 -0.316 RESID 56 (S): N 117.785 117.785 114.429 3.356 RESID 56 (S): HA 4.390 4.390 4.130 0.260 RESID 56 (S): C 172.300 172.300 176.671 -4.371 RESID 56 (S): CA 60.000 60.000 61.735 -1.735 RESID 56 (S): CB 62.879 62.879 62.772 0.107 RESID 56 (S): H 8.260 8.260 7.973 0.287 RESID 57 (L): N 123.318 123.318 122.036 1.282 RESID 57 (L): HA 4.090 4.090 4.144 -0.054 RESID 57 (L): C 175.932 175.932 179.502 -3.570 RESID 57 (L): CA 57.502 57.502 58.129 -0.627 RESID 57 (L): CB 41.721 41.721 41.392 0.328 RESID 57 (L): H 8.091 8.091 7.682 0.409 RESID 58 (F): N 118.020 118.020 117.565 0.455 RESID 58 (F): HA 4.330 4.330 4.443 -0.113 RESID 58 (F): C 174.912 174.912 178.589 -3.677 RESID 58 (F): CA 60.600 60.600 61.363 -0.763 RESID 58 (F): CB 38.552 38.552 38.332 0.220 RESID 58 (F): H 8.066 8.066 8.743 -0.677 RESID 59 (T): N 115.324 115.324 117.896 -2.572 RESID 59 (T): HA 4.310 4.310 4.167 0.143 RESID 59 (T): C 173.380 173.380 176.451 -3.071 RESID 59 (T): CA 66.313 66.313 67.687 -1.374 RESID 59 (T): CB 67.700 67.700 68.918 -1.218 RESID 59 (T): H 8.287 8.287 8.328 -0.041 RESID 60 (A): N 123.621 123.621 124.086 -0.465 RESID 60 (A): HA 4.280 4.280 4.267 0.013 RESID 60 (A): C 176.978 176.978 179.379 -2.401 RESID 60 (A): CA 55.100 55.100 54.991 0.109 RESID 60 (A): CB 17.728 17.728 18.155 -0.427 RESID 60 (A): H 7.983 7.983 8.577 -0.594 RESID 61 (F): N 118.520 118.520 120.675 -2.155 RESID 61 (F): HA 4.260 4.260 4.148 0.112 RESID 61 (F): C 175.369 175.369 176.841 -1.472 RESID 61 (F): CA 60.179 60.179 61.981 -1.802 RESID 61 (F): CB 38.706 38.706 39.269 -0.563 RESID 61 (F): H 8.007 8.007 8.295 -0.288 RESID 62 (F): N 122.314 122.314 119.699 2.615 RESID 62 (F): HA 4.000 4.000 4.062 -0.062 RESID 62 (F): C 174.697 174.697 177.388 -2.691 RESID 62 (F): CA 60.517 60.517 61.799 -1.282 RESID 62 (F): CB 38.770 38.770 39.252 -0.482 RESID 62 (F): H 8.546 8.546 8.326 0.220 RESID 63 (L): N 119.399 119.399 120.376 -0.977 RESID 63 (L): HA 3.870 3.870 3.752 0.118 RESID 63 (L): C 175.774 175.774 178.514 -2.740 RESID 63 (L): CA 56.925 56.925 58.575 -1.650 RESID 63 (L): CB 41.207 41.207 41.851 -0.644 RESID 63 (L): H 8.396 8.396 8.359 0.037 RESID 64 (A): N 120.221 120.221 120.125 0.096 RESID 64 (A): HA 3.960 3.960 3.796 0.164 RESID 64 (A): C 177.267 177.267 179.349 -2.082 RESID 64 (A): CA 54.600 54.600 55.413 -0.813 RESID 64 (A): CB 17.784 17.784 17.883 -0.099 RESID 64 (A): H 8.025 8.025 8.319 -0.294 RESID 65 (T): N 113.648 113.648 114.379 -0.731 RESID 65 (T): HA 3.980 3.980 3.850 0.130 RESID 65 (T): CA 66.291 66.291 66.956 -0.665 RESID 65 (T): CB 67.914 67.914 68.430 -0.516 RESID 65 (T): H 7.717 7.717 7.807 -0.090 RESID 66 (I): N 120.291 120.291 119.233 1.058 RESID 66 (I): HA 3.740 3.740 3.635 0.105 RESID 66 (I): C 174.951 174.951 177.023 -2.072 RESID 66 (I): CA 64.880 64.880 63.600 1.280 RESID 66 (I): CB 37.166 37.166 37.876 -0.710 RESID 66 (I): H 7.738 7.738 7.791 -0.053 RESID 67 (M): N 117.618 117.618 118.612 -0.994 RESID 67 (M): HA 4.220 4.220 4.364 -0.144 RESID 67 (M): C 175.142 175.142 177.143 -2.001 RESID 67 (M): CA 56.723 56.723 56.469 0.254 RESID 67 (M): CB 31.951 31.951 33.937 -1.986 RESID 67 (M): H 7.823 7.823 7.904 -0.081 RESID 68 (G): N 107.110 107.110 108.772 -1.662 RESID 68 (G): C 172.260 172.260 173.569 -1.309 RESID 68 (G): CA 45.800 45.800 44.889 0.911 RESID 68 (G): H 7.937 7.937 8.450 -0.513 RESID 69 (V): N 120.431 120.431 120.427 0.004 RESID 69 (V): HA 4.220 4.220 4.222 -0.002 RESID 69 (V): CA 63.900 63.900 61.455 2.446 RESID 69 (V): CB 31.506 31.506 33.487 -1.981 RESID 69 (V): H 7.697 7.697 7.718 -0.021 RESID 70 (R): N 121.420 121.420 125.114 -3.694 RESID 70 (R): HA 3.810 3.810 4.581 -0.771 RESID 70 (R): CA 56.400 56.400 55.490 0.910 RESID 70 (R): CB 30.097 30.097 31.479 -1.382 RESID 70 (R): H 7.889 7.889 8.467 -0.578 RESID 71 (F): N 119.949 119.949 121.262 -1.313 RESID 71 (F): HA 4.510 4.510 4.437 0.073 RESID 71 (F): CA 58.600 58.600 58.148 0.452 RESID 71 (F): CB 39.145 39.145 39.183 -0.038 RESID 71 (F): H 8.101 8.101 8.597 -0.496 RESID 72 (K): N 122.193 122.193 124.756 -2.563 RESID 72 (K): CA 56.800 56.800 57.166 -0.366 RESID 72 (K): CB 32.322 32.322 32.201 0.121 RESID 72 (K): H 8.090 8.090 8.690 -0.600 RESID 73 (R): N 119.650 119.650 122.253 -2.603 RESID 73 (R): CA 56.089 56.089 56.116 -0.027 RESID 73 (R): CB 30.171 30.171 31.570 -1.399 RESID 73 (R): H 8.052 8.052 8.705 -0.653 RESID 74 (S): N 115.734 115.734 115.816 -0.082 RESID 74 (S): CA 58.355 58.355 57.727 0.628 RESID 74 (S): CB 63.404 63.404 64.353 -0.950 RESID 74 (S): H 7.912 7.912 8.153 -0.241 RESID 75 (K): N 122.370 122.370 121.079 1.291 RESID 75 (K): CA 56.135 56.135 55.664 0.471 RESID 75 (K): CB 32.175 32.175 33.548 -1.373 RESID 75 (K): H 8.067 8.067 8.372 -0.305 RESID 77 (I): N 119.592 119.592 124.134 -4.542 RESID 77 (I): HA 3.810 3.810 4.003 -0.193 RESID 77 (I): CA 64.900 64.900 61.407 3.493 RESID 77 (I): CB 39.145 39.145 36.966 2.179 RESID 77 (I): H 7.837 7.837 8.139 -0.302 RESID 78 (M): N 121.645 121.645 121.833 -0.188 RESID 78 (M): CA 52.982 52.982 52.419 0.563 RESID 78 (M): CB 32.173 32.173 33.410 -1.237 RESID 78 (M): H 7.950 7.950 8.492 -0.542 RESID 79 (P): HA 4.140 4.140 4.621 -0.481 RESID 79 (P): C 173.921 173.921 176.234 -2.313 RESID 79 (P): CA 62.800 62.800 62.600 0.200 RESID 79 (P): CB 31.136 31.136 29.197 1.939 RESID 80 (A): N 124.431 124.431 123.295 1.136 RESID 80 (A): HA 4.400 4.400 4.124 0.276 RESID 80 (A): C 176.234 176.234 179.414 -3.180 RESID 80 (A): CA 53.300 53.300 54.716 -1.416 RESID 80 (A): CB 18.498 18.498 18.744 -0.246 RESID 80 (A): H 8.320 8.320 8.386 -0.066 RESID 81 (G): N 106.834 106.834 107.876 -1.042 RESID 81 (G): C 172.398 172.398 175.899 -3.501 RESID 81 (G): CA 45.600 45.600 47.291 -1.691 RESID 81 (G): H 8.458 8.458 8.614 -0.156 RESID 82 (L): N 121.043 121.043 122.155 -1.112 RESID 82 (L): HA 4.200 4.200 3.936 0.264 RESID 82 (L): C 174.783 174.783 178.869 -4.086 RESID 82 (L): CA 56.300 56.300 58.120 -1.820 RESID 82 (L): CB 42.106 42.106 41.902 0.204 RESID 82 (L): H 7.687 7.687 7.561 0.126 RESID 83 (V): N 114.737 114.737 118.425 -3.688 RESID 83 (V): HA 3.980 3.980 3.580 0.400 RESID 83 (V): C 173.634 173.634 177.902 -4.268 RESID 83 (V): CA 62.400 62.400 65.291 -2.891 RESID 83 (V): CB 31.585 31.585 30.669 0.916 RESID 83 (V): H 7.602 7.602 7.818 -0.216 RESID 84 (A): N 124.320 124.320 121.776 2.544 RESID 84 (A): HA 4.150 4.150 4.094 0.056 RESID 84 (A): C 175.746 175.746 179.948 -4.202 RESID 84 (A): CA 53.300 53.300 55.282 -1.982 RESID 84 (A): CB 18.241 18.241 18.061 0.180 RESID 84 (A): H 7.891 7.891 8.127 -0.236 RESID 85 (G): N 106.807 106.807 107.999 -1.192 RESID 85 (G): C 171.752 171.752 175.650 -3.898 RESID 85 (G): CA 45.249 45.249 46.654 -1.405 RESID 85 (G): H 8.204 8.204 8.296 -0.092 RESID 86 (L): N 121.266 121.266 122.866 -1.600 RESID 86 (L): HA 4.380 4.380 3.985 0.395 RESID 86 (L): C 173.702 173.702 178.514 -4.812 RESID 86 (L): CA 55.000 55.000 57.645 -2.645 RESID 86 (L): CB 42.298 42.298 41.713 0.585 RESID 86 (L): H 7.718 7.718 8.097 -0.379 RESID 87 (S): N 115.658 115.658 114.700 0.958 RESID 87 (S): HA 4.370 4.370 4.115 0.255 RESID 87 (S): C 172.479 172.479 176.587 -4.108 RESID 87 (S): CA 57.200 57.200 61.887 -4.687 RESID 87 (S): CB 64.174 64.174 63.092 1.082 RESID 87 (S): H 7.659 7.659 8.050 -0.391 RESID 88 (L): N 123.720 123.720 122.529 1.191 RESID 88 (L): HA 4.600 4.600 3.962 0.638 RESID 88 (L): C 175.932 175.932 179.275 -3.343 RESID 88 (L): CA 57.600 57.600 58.109 -0.509 RESID 88 (L): CB 41.400 41.400 41.383 0.017 RESID 88 (L): H 8.733 8.733 8.192 0.541 RESID 89 (M): N 116.684 116.684 118.101 -1.417 RESID 89 (M): HA 4.280 4.280 3.995 0.285 RESID 89 (M): C 175.789 175.789 178.404 -2.615 RESID 89 (M): CA 56.915 56.915 59.294 -2.379 RESID 89 (M): CB 31.007 31.007 32.647 -1.640 RESID 89 (M): H 8.342 8.342 8.248 0.094 RESID 90 (M): N 119.182 119.182 119.398 -0.216 RESID 90 (M): HA 4.110 4.110 4.009 0.101 RESID 90 (M): C 175.588 175.588 178.391 -2.803 RESID 90 (M): CA 57.951 57.951 59.927 -1.976 RESID 90 (M): CB 32.226 32.226 32.683 -0.457 RESID 90 (M): H 7.720 7.720 7.951 -0.231 RESID 91 (I): N 119.077 119.077 117.724 1.353 RESID 91 (I): HA 4.110 4.110 3.657 0.453 RESID 91 (I): C 174.634 174.634 177.538 -2.904 RESID 91 (I): CA 64.100 64.100 64.663 -0.563 RESID 91 (I): CB 37.143 37.143 37.006 0.137 RESID 91 (I): H 7.662 7.662 8.041 -0.379 RESID 92 (L): N 119.646 119.646 120.143 -0.497 RESID 92 (L): HA 4.530 4.530 3.926 0.604 RESID 92 (L): C 175.430 175.430 179.469 -4.039 RESID 92 (L): CA 57.800 57.800 58.403 -0.603 RESID 92 (L): CB 40.758 40.758 41.484 -0.726 RESID 92 (L): H 8.142 8.142 7.986 0.156 RESID 93 (R): N 116.394 116.394 118.578 -2.184 RESID 93 (R): HA 4.140 4.140 4.092 0.048 RESID 93 (R): C 175.961 175.961 178.657 -2.696 RESID 93 (R): CA 59.100 59.100 58.574 0.526 RESID 93 (R): CB 29.404 29.404 29.787 -0.383 RESID 93 (R): H 7.893 7.893 8.147 -0.254 RESID 94 (L): N 119.114 119.114 121.814 -2.700 RESID 94 (L): HA 4.110 4.110 4.015 0.095 RESID 94 (L): C 175.889 175.889 178.619 -2.730 RESID 94 (L): CA 57.300 57.300 58.474 -1.174 RESID 94 (L): CB 41.296 41.296 41.729 -0.433 RESID 94 (L): H 7.622 7.622 8.093 -0.471 RESID 95 (V): N 117.704 117.704 117.242 0.462 RESID 95 (V): HA 3.530 3.530 3.852 -0.322 RESID 95 (V): C 175.042 175.042 178.077 -3.035 RESID 95 (V): CA 66.419 66.419 65.154 1.265 RESID 95 (V): CB 31.357 31.357 31.896 -0.539 RESID 95 (V): H 8.026 8.026 7.377 0.649 RESID 96 (L): N 117.185 117.185 121.777 -4.592 RESID 96 (L): HA 3.980 3.980 3.938 0.042 RESID 96 (L): C 176.579 176.579 178.629 -2.050 RESID 96 (L): CA 56.800 56.800 58.215 -1.415 RESID 96 (L): CB 40.951 40.951 41.951 -1.000 RESID 96 (L): H 7.893 7.893 7.563 0.330 RESID 97 (L): N 118.471 118.471 119.301 -0.830 RESID 97 (L): HA 4.180 4.180 3.919 0.261 RESID 97 (L): C 175.802 175.802 178.554 -2.752 RESID 97 (L): CA 56.300 56.300 58.081 -1.781 RESID 97 (L): CB 41.592 41.592 41.949 -0.357 RESID 97 (L): H 7.545 7.545 8.297 -0.752 RESID 98 (L): N 118.162 118.162 118.686 -0.524 RESID 98 (L): HA 4.230 4.230 4.117 0.113 RESID 98 (L): C 174.174 174.174 177.738 -3.564 RESID 98 (L): CA 56.283 56.283 56.974 -0.691 RESID 98 (L): CB 42.362 42.362 42.545 -0.183 RESID 98 (L): H 7.688 7.688 8.083 -0.395 N HA C CA CB H RESID 3 (L): 1.009 ----- 0.590 2.522 -1.222 -0.010 RESID 4 (I): -4.186 -0.675 -0.553 2.904 -1.774 -0.388 RESID 5 (G): -2.512 ----- 0.535 2.330 ----- 0.144 RESID 6 (F): -0.385 0.036 -1.627 0.294 -0.857 -0.263 RESID 7 (G): 0.294 ----- -4.022 -0.336 ----- 0.105 RESID 8 (Y): -1.368 0.062 -3.352 0.325 -0.297 0.393 RESID 9 (A): -0.125 0.039 -0.559 -0.174 -0.077 -0.337 RESID 10 (A): 0.470 -0.087 -3.376 0.181 -0.419 0.679 RESID 11 (L): -1.260 -0.127 -2.051 0.099 0.329 0.153 RESID 12 (V): -0.681 0.194 -1.273 -2.014 -0.618 -0.208 RESID 13 (T): 1.807 0.835 -2.883 -0.658 -0.973 -0.060 RESID 14 (F): -0.210 0.217 -2.834 -0.454 -0.012 0.374 RESID 15 (G): 0.313 ----- -3.180 -0.041 ----- 0.121 RESID 16 (S): -1.304 0.230 ----- -1.189 -0.341 -0.257 RESID 17 (I): 0.096 0.247 -4.856 -1.731 0.886 -0.731 RESID 18 (F): -3.243 0.260 -3.869 -2.581 0.103 -0.593 RESID 19 (G): 2.703 ----- -2.445 0.558 ----- -0.074 RESID 20 (Y): 0.270 0.393 -1.292 -0.742 0.972 0.144 RESID 21 (K): -5.598 -0.008 -1.459 -0.965 -0.332 -0.386 RESID 22 (R): 1.775 ----- -1.906 -0.600 -0.120 0.228 RESID 23 (R): -1.373 0.178 -2.007 -1.164 0.229 0.111 RESID 24 (G): -2.352 ----- -0.898 0.442 ----- 0.070 RESID 25 (G): -1.393 ----- -2.299 -0.577 ----- 0.318 RESID 26 (V): -4.394 -0.061 1.507 2.415 -1.967 0.367 RESID 27 (P): ----- ----- 1.856 -1.408 ----- ----- RESID 28 (S): 0.651 -0.068 ----- 2.415 ----- -0.170 RESID 29 (L): -0.457 0.163 -2.064 -0.826 0.069 0.002 RESID 30 (I): -1.649 0.752 -0.567 -2.178 -0.764 0.014 RESID 31 (A): 0.994 -0.028 -2.889 0.661 0.184 0.411 RESID 32 (G): -2.668 ----- -1.945 -0.386 ----- -0.044 RESID 33 (L): -0.500 -0.320 -2.928 -0.907 0.474 -0.203 RESID 34 (F): 0.781 0.038 -3.802 -2.985 0.143 -0.373 RESID 35 (V): -1.878 -0.035 -2.169 -3.097 0.290 -0.163 RESID 36 (G): 1.223 ----- -2.231 -1.458 ----- -0.220 RESID 37 (C): -0.058 0.080 -3.242 -1.126 33.000 0.219 RESID 38 (L): -0.032 0.132 -2.280 -1.936 0.163 -0.362 RESID 39 (A): 2.200 0.103 -1.968 -1.541 -0.213 -0.205 RESID 40 (G): 0.129 ----- -3.335 -1.609 ----- -0.028 RESID 41 (Y): -1.162 -0.243 -4.064 -1.855 -0.271 -0.598 RESID 42 (G): 0.973 ----- -2.969 -0.759 ----- -0.043 RESID 43 (A): -2.477 0.134 -2.473 -1.545 -0.125 -0.509 RESID 44 (Y): 1.644 0.119 -3.993 -2.935 -0.397 -0.188 RESID 45 (R): 0.579 -0.221 -3.295 -2.477 -1.312 -0.101 RESID 46 (V): -5.207 -0.122 -1.150 1.403 1.510 -1.078 RESID 47 (S): -2.732 -0.032 -2.353 -0.878 -0.774 -0.133 RESID 48 (N): 0.153 -0.060 ----- -0.638 0.022 -0.371 RESID 49 (D): 0.316 -0.015 ----- -0.366 -0.602 -0.168 RESID 50 (K): 0.899 0.324 -1.800 -1.314 -0.773 -0.187 RESID 51 (R): 3.195 -0.083 -0.393 0.177 -1.490 -0.074 RESID 52 (D): -6.242 0.161 -3.725 -2.153 -1.150 -0.460 RESID 53 (V): -2.156 0.524 -4.582 -2.703 1.424 -0.459 RESID 54 (K): 3.316 0.251 -4.118 -3.006 -0.142 -0.018 RESID 55 (V): 1.349 0.516 -2.420 -1.923 0.087 -0.316 RESID 56 (S): 3.356 0.260 -4.371 -1.735 0.107 0.287 RESID 57 (L): 1.282 -0.054 -3.570 -0.627 0.328 0.409 RESID 58 (F): 0.455 -0.113 -3.677 -0.763 0.220 -0.677 RESID 59 (T): -2.572 0.143 -3.071 -1.374 -1.218 -0.041 RESID 60 (A): -0.465 0.013 -2.401 0.109 -0.427 -0.594 RESID 61 (F): -2.155 0.112 -1.472 -1.802 -0.563 -0.288 RESID 62 (F): 2.615 -0.062 -2.691 -1.282 -0.482 0.220 RESID 63 (L): -0.977 0.118 -2.740 -1.650 -0.644 0.037 RESID 64 (A): 0.096 0.164 -2.082 -0.813 -0.099 -0.294 RESID 65 (T): -0.731 0.130 ----- -0.665 -0.516 -0.090 RESID 66 (I): 1.058 0.105 -2.072 1.280 -0.710 -0.053 RESID 67 (M): -0.994 -0.144 -2.001 0.254 -1.986 -0.081 RESID 68 (G): -1.662 ----- -1.309 0.911 ----- -0.513 RESID 69 (V): 0.004 -0.002 ----- 2.446 -1.981 -0.021 RESID 70 (R): -3.694 -0.771 ----- 0.910 -1.382 -0.578 RESID 71 (F): -1.313 0.073 ----- 0.452 -0.038 -0.496 RESID 72 (K): -2.563 ----- ----- -0.366 0.121 -0.600 RESID 73 (R): -2.603 ----- ----- -0.027 -1.399 -0.653 RESID 74 (S): -0.082 ----- ----- 0.628 -0.950 -0.241 RESID 75 (K): 1.291 ----- ----- 0.471 -1.373 -0.305 RESID 77 (I): -4.542 -0.193 ----- 3.493 2.179 -0.302 RESID 78 (M): -0.188 ----- ----- 0.563 -1.237 -0.542 RESID 79 (P): ----- -0.481 -2.313 0.200 1.939 ----- RESID 80 (A): 1.136 0.276 -3.180 -1.416 -0.246 -0.066 RESID 81 (G): -1.042 ----- -3.501 -1.691 ----- -0.156 RESID 82 (L): -1.112 0.264 -4.086 -1.820 0.204 0.126 RESID 83 (V): -3.688 0.400 -4.268 -2.891 0.916 -0.216 RESID 84 (A): 2.544 0.056 -4.202 -1.982 0.180 -0.236 RESID 85 (G): -1.192 ----- -3.898 -1.405 ----- -0.092 RESID 86 (L): -1.600 0.395 -4.812 -2.645 0.585 -0.379 RESID 87 (S): 0.958 0.255 -4.108 -4.687 1.082 -0.391 RESID 88 (L): 1.191 0.638 -3.343 -0.509 0.017 0.541 RESID 89 (M): -1.417 0.285 -2.615 -2.379 -1.640 0.094 RESID 90 (M): -0.216 0.101 -2.803 -1.976 -0.457 -0.231 RESID 91 (I): 1.353 0.453 -2.904 -0.563 0.137 -0.379 RESID 92 (L): -0.497 0.604 -4.039 -0.603 -0.726 0.156 RESID 93 (R): -2.184 0.048 -2.696 0.526 -0.383 -0.254 RESID 94 (L): -2.700 0.095 -2.730 -1.174 -0.433 -0.471 RESID 95 (V): 0.462 -0.322 -3.035 1.265 -0.539 0.649 RESID 96 (L): -4.592 0.042 -2.050 -1.415 -1.000 0.330 RESID 97 (L): -0.830 0.261 -2.752 -1.781 -0.357 -0.752 RESID 98 (L): -0.524 0.113 -3.564 -0.691 -0.183 -0.395 DATA CS_STAT_INFO N RMS: 2.118 ppm Count: 94 Average Difference: 0.664 +/- 2.022 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 100 Average Difference: -0.097 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 2.888 ppm Count: 81 Average Difference: 2.560 +/- 1.344 ppm DATA CS_STAT_INFO CA RMS: 1.625 ppm Count: 96 Average Difference: 0.667 +/- 1.490 ppm DATA CS_STAT_INFO CB RMS: 3.792 ppm Count: 81 Average Difference: -0.075 +/- 3.815 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 94 Average Difference: 0.148 +/- 0.328 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 120.822 -0.286 RESID 2 (D): CA 55.918 55.918 54.226 1.692 RESID 2 (D): CB 37.959 37.959 41.368 -3.409 RESID 2 (D): H 7.863 7.863 8.708 -0.845 RESID 3 (L): N 121.414 121.414 121.582 -0.168 RESID 3 (L): C 176.162 176.162 176.523 -0.361 RESID 3 (L): CA 57.600 57.600 54.157 3.443 RESID 3 (L): CB 41.657 41.657 43.410 -1.753 RESID 3 (L): H 8.285 8.285 7.561 0.724 RESID 4 (I): N 118.854 118.854 119.340 -0.486 RESID 4 (I): HA 3.740 3.740 4.351 -0.612 RESID 4 (I): C 175.228 175.228 176.540 -1.312 RESID 4 (I): CA 64.500 64.500 61.072 3.428 RESID 4 (I): CB 37.102 37.102 38.857 -1.755 RESID 4 (I): H 8.031 8.031 8.043 -0.012 RESID 5 (G): N 107.478 107.478 106.642 0.836 RESID 5 (G): C 174.424 174.424 174.274 0.150 RESID 5 (G): CA 47.059 47.059 44.592 2.467 RESID 5 (G): H 8.148 8.148 7.619 0.529 RESID 6 (F): N 122.774 122.774 120.143 2.631 RESID 6 (F): HA 4.480 4.480 4.589 -0.109 RESID 6 (F): C 175.113 175.113 177.601 -2.488 RESID 6 (F): CA 60.017 60.017 59.561 0.456 RESID 6 (F): CB 38.774 38.774 39.383 -0.609 RESID 6 (F): H 8.194 8.194 8.872 -0.678 RESID 7 (G): N 107.938 107.938 108.607 -0.669 RESID 7 (G): C 171.838 171.838 176.037 -4.199 RESID 7 (G): CA 47.100 47.100 47.658 -0.558 RESID 7 (G): H 8.697 8.697 8.621 0.076 RESID 8 (Y): N 121.785 121.785 122.485 -0.700 RESID 8 (Y): HA 4.150 4.150 4.122 0.028 RESID 8 (Y): C 174.180 174.180 177.968 -3.788 RESID 8 (Y): CA 61.300 61.300 61.401 -0.101 RESID 8 (Y): CB 37.959 37.959 38.119 -0.160 RESID 8 (Y): H 8.710 8.710 8.437 0.273 RESID 9 (A): N 120.233 120.233 120.588 -0.355 RESID 9 (A): HA 3.950 3.950 3.958 -0.008 RESID 9 (A): C 178.059 178.059 179.261 -1.202 RESID 9 (A): CA 54.872 54.872 55.209 -0.337 RESID 9 (A): CB 17.562 17.562 17.581 -0.019 RESID 9 (A): H 7.843 7.843 8.235 -0.392 RESID 10 (A): N 121.797 121.797 121.572 0.225 RESID 10 (A): HA 3.950 3.950 4.254 -0.304 RESID 10 (A): C 176.191 176.191 179.782 -3.591 RESID 10 (A): CA 54.600 54.600 54.718 -0.118 RESID 10 (A): CB 17.562 17.562 18.239 -0.677 RESID 10 (A): H 8.212 8.212 7.840 0.372 RESID 11 (L): N 119.442 119.442 120.448 -1.006 RESID 11 (L): HA 3.937 3.937 4.032 -0.095 RESID 11 (L): C 176.694 176.694 179.167 -2.473 RESID 11 (L): CA 57.800 57.800 57.920 -0.120 RESID 11 (L): CB 41.222 41.222 41.023 0.199 RESID 11 (L): H 8.065 8.065 8.055 0.010 RESID 12 (V): N 118.323 118.323 119.538 -1.215 RESID 12 (V): HA 3.640 3.640 3.522 0.118 RESID 12 (V): C 176.536 176.536 178.121 -1.585 RESID 12 (V): CA 65.400 65.400 67.501 -2.100 RESID 12 (V): CB 31.135 31.135 31.683 -0.548 RESID 12 (V): H 8.051 8.051 8.600 -0.549 RESID 13 (T): N 118.298 118.298 116.526 1.772 RESID 13 (T): HA 4.660 4.660 3.902 0.758 RESID 13 (T): C 173.734 173.734 176.723 -2.989 RESID 13 (T): CA 66.300 66.300 67.004 -0.704 RESID 13 (T): CB 67.775 67.775 68.632 -0.857 RESID 13 (T): H 7.944 7.944 8.056 -0.112 RESID 14 (F): N 121.328 121.328 121.517 -0.189 RESID 14 (F): HA 4.340 4.340 4.147 0.193 RESID 14 (F): C 174.783 174.783 177.772 -2.989 RESID 14 (F): CA 60.500 60.500 61.762 -1.262 RESID 14 (F): CB 38.626 38.626 38.810 -0.185 RESID 14 (F): H 8.567 8.567 8.472 0.095 RESID 15 (G): N 106.871 106.871 106.869 0.002 RESID 15 (G): C 172.858 172.858 176.359 -3.501 RESID 15 (G): CA 46.900 46.900 47.151 -0.251 RESID 15 (G): H 8.475 8.475 8.593 -0.118 RESID 16 (S): N 116.214 116.214 118.156 -1.942 RESID 16 (S): HA 4.280 4.280 4.140 0.140 RESID 16 (S): CA 60.300 60.300 62.017 -1.717 RESID 16 (S): CB 62.879 62.879 63.206 -0.327 RESID 16 (S): H 7.963 7.963 8.267 -0.304 RESID 17 (I): N 121.024 121.024 120.560 0.464 RESID 17 (I): HA 3.946 3.946 3.668 0.278 RESID 17 (I): C 173.935 173.935 178.645 -4.710 RESID 17 (I): CA 63.100 63.100 64.189 -1.089 RESID 17 (I): CB 38.107 38.107 36.995 1.112 RESID 17 (I): H 7.676 7.676 8.604 -0.928 RESID 18 (F): N 117.142 117.142 119.639 -2.497 RESID 18 (F): HA 4.430 4.430 4.327 0.103 RESID 18 (F): C 173.504 173.504 177.580 -4.076 RESID 18 (F): CA 58.500 58.500 61.194 -2.694 RESID 18 (F): CB 38.774 38.774 38.588 0.186 RESID 18 (F): H 7.703 7.703 8.351 -0.648 RESID 19 (G): N 107.303 107.303 105.738 1.565 RESID 19 (G): C 171.593 171.593 174.312 -2.719 RESID 19 (G): CA 45.600 45.600 44.938 0.662 RESID 19 (G): H 7.722 7.722 7.701 0.021 RESID 20 (Y): N 119.862 119.862 119.643 0.219 RESID 20 (Y): HA 4.392 4.392 4.142 0.250 RESID 20 (Y): C 173.174 173.174 174.561 -1.387 RESID 20 (Y): CA 58.500 58.500 58.983 -0.483 RESID 20 (Y): CB 38.404 38.404 36.481 1.923 RESID 20 (Y): H 7.880 7.880 7.921 -0.041 RESID 21 (K): N 122.335 122.335 119.155 3.180 RESID 21 (K): HA 4.390 4.390 4.327 0.063 RESID 21 (K): C 173.547 173.547 176.410 -2.863 RESID 21 (K): CA 55.800 55.800 56.677 -0.877 RESID 21 (K): CB 32.396 32.396 33.608 -1.212 RESID 21 (K): H 7.934 7.934 8.260 -0.326 RESID 22 (R): N 120.612 120.612 121.088 -0.476 RESID 22 (R): C 173.547 173.547 176.534 -2.987 RESID 22 (R): CA 55.834 55.834 57.517 -1.683 RESID 22 (R): CB 30.101 30.101 30.703 -0.603 RESID 22 (R): H 7.905 7.905 8.377 -0.472 RESID 23 (R): N 121.748 121.748 119.426 2.322 RESID 23 (R): HA 4.310 4.310 4.097 0.213 RESID 23 (R): C 173.863 173.863 175.298 -1.435 RESID 23 (R): CA 55.800 55.800 56.067 -0.267 RESID 23 (R): CB 30.245 30.245 29.398 0.847 RESID 23 (R): H 8.175 8.175 8.935 -0.760 RESID 24 (G): N 109.528 109.528 109.481 0.047 RESID 24 (G): C 171.752 171.752 173.154 -1.402 RESID 24 (G): CA 44.900 44.900 44.209 0.691 RESID 24 (G): H 8.264 8.264 8.295 -0.031 RESID 25 (G): N 108.563 108.563 107.027 1.536 RESID 25 (G): C 171.701 171.701 173.596 -1.895 RESID 25 (G): CA 44.600 44.600 45.067 -0.467 RESID 25 (G): H 8.208 8.208 8.129 0.079 RESID 26 (V): N 121.164 121.164 122.140 -0.976 RESID 26 (V): HA 4.010 4.010 4.570 -0.560 RESID 26 (V): C 175.888 175.888 173.902 1.986 RESID 26 (V): CA 63.900 63.900 59.212 4.688 RESID 26 (V): CB 30.690 30.690 33.130 -2.441 RESID 26 (V): H 8.485 8.485 8.091 0.394 RESID 27 (P): C 177.660 177.660 177.506 0.154 RESID 27 (P): CA 61.847 61.847 62.121 -0.274 RESID 28 (S): N 116.023 116.023 115.311 0.712 RESID 28 (S): HA 4.280 4.280 4.161 0.119 RESID 28 (S): CA 61.100 61.100 61.249 -0.149 RESID 28 (S): H 7.948 7.948 8.413 -0.465 RESID 29 (L): N 124.029 124.029 122.894 1.135 RESID 29 (L): HA 4.170 4.170 3.970 0.200 RESID 29 (L): C 176.132 176.132 178.520 -2.388 RESID 29 (L): CA 57.500 57.500 58.649 -1.149 RESID 29 (L): CB 42.038 42.038 41.968 0.070 RESID 29 (L): H 8.201 8.201 8.398 -0.197 RESID 30 (I): N 117.098 117.098 117.977 -0.879 RESID 30 (I): HA 4.370 4.370 3.823 0.547 RESID 30 (I): C 176.478 176.478 178.444 -1.966 RESID 30 (I): CA 63.079 63.079 64.428 -1.349 RESID 30 (I): CB 36.973 36.973 36.348 0.625 RESID 30 (I): H 7.662 7.662 8.129 -0.467 RESID 31 (A): N 122.447 122.447 121.512 0.935 RESID 31 (A): HA 4.034 4.034 4.093 -0.059 RESID 31 (A): C 177.067 177.067 179.898 -2.831 RESID 31 (A): CA 55.962 55.962 55.454 0.508 RESID 31 (A): CB 17.856 17.856 17.878 -0.022 RESID 31 (A): H 8.096 8.096 7.801 0.295 RESID 32 (G): N 104.056 104.056 106.763 -2.707 RESID 32 (G): C 174.251 174.251 176.326 -2.075 RESID 32 (G): CA 46.500 46.500 46.740 -0.240 RESID 32 (G): H 8.123 8.123 8.025 0.098 RESID 33 (L): N 123.250 123.250 123.548 -0.298 RESID 33 (L): HA 3.857 3.857 4.143 -0.286 RESID 33 (L): C 176.033 176.033 178.498 -2.465 RESID 33 (L): CA 56.668 56.668 57.490 -0.822 RESID 33 (L): CB 41.721 41.721 41.910 -0.189 RESID 33 (L): H 7.914 7.914 8.089 -0.175 RESID 34 (F): N 119.757 119.757 119.316 0.441 RESID 34 (F): HA 4.200 4.200 4.171 0.029 RESID 34 (F): C 174.374 174.374 177.953 -3.579 RESID 34 (F): CA 59.876 59.876 63.164 -3.288 RESID 34 (F): CB 38.834 38.834 38.753 0.081 RESID 34 (F): H 8.287 8.287 8.704 -0.417 RESID 35 (V): N 117.791 117.791 119.265 -1.474 RESID 35 (V): HA 3.610 3.610 3.690 -0.080 RESID 35 (V): C 176.205 176.205 178.096 -1.891 RESID 35 (V): CA 64.559 64.559 66.315 -1.756 RESID 35 (V): CB 31.432 31.432 31.332 0.100 RESID 35 (V): H 8.235 8.235 8.410 -0.175 RESID 36 (G): N 108.551 108.551 106.874 1.677 RESID 36 (G): C 173.749 173.749 176.074 -2.325 RESID 36 (G): CA 46.083 46.083 47.501 -1.418 RESID 36 (G): H 8.178 8.178 8.203 -0.025 RESID 37 (C): N 121.173 121.173 120.971 0.202 RESID 37 (C): HA 4.180 4.180 4.011 0.169 RESID 37 (C): C 173.710 173.710 177.231 -3.521 RESID 37 (C): CA 63.000 63.000 63.861 -0.861 RESID 37 (C): CB 60.283 60.283 27.301 32.982 RESID 37 (C): H 8.253 8.253 8.045 0.208 RESID 38 (L): N 120.283 120.283 121.109 -0.826 RESID 38 (L): HA 4.060 4.060 3.835 0.225 RESID 38 (L): C 176.679 176.679 179.139 -2.460 RESID 38 (L): CA 56.027 56.027 58.184 -2.157 RESID 38 (L): CB 41.464 41.464 41.040 0.424 RESID 38 (L): H 7.965 7.965 8.388 -0.423 RESID 39 (A): N 122.249 122.249 120.305 1.944 RESID 39 (A): HA 4.142 4.142 3.999 0.143 RESID 39 (A): C 177.915 177.915 179.525 -1.610 RESID 39 (A): CA 53.717 53.717 55.205 -1.488 RESID 39 (A): CB 17.985 17.985 18.150 -0.165 RESID 39 (A): H 8.066 8.066 8.354 -0.288 RESID 40 (G): N 107.377 107.377 107.719 -0.342 RESID 40 (G): C 172.527 172.527 175.803 -3.276 RESID 40 (G): CA 45.450 45.450 47.244 -1.794 RESID 40 (G): H 8.172 8.172 8.419 -0.247 RESID 41 (Y): N 122.409 122.409 124.208 -1.799 RESID 41 (Y): HA 3.799 3.799 3.999 -0.200 RESID 41 (Y): C 174.208 174.208 178.156 -3.948 RESID 41 (Y): CA 59.245 59.245 60.942 -1.697 RESID 41 (Y): CB 37.936 37.936 38.219 -0.283 RESID 41 (Y): H 7.800 7.800 8.181 -0.381 RESID 42 (G): N 106.935 106.935 106.150 0.785 RESID 42 (G): C 172.642 172.642 176.536 -3.894 RESID 42 (G): CA 46.265 46.265 47.007 -0.742 RESID 42 (G): H 8.199 8.199 8.220 -0.021 RESID 43 (A): N 123.018 123.018 126.073 -3.055 RESID 43 (A): HA 4.150 4.150 4.278 -0.128 RESID 43 (A): C 176.398 176.398 179.304 -2.906 RESID 43 (A): CA 52.883 52.883 54.248 -1.365 RESID 43 (A): CB 18.241 18.241 18.346 -0.105 RESID 43 (A): H 7.758 7.758 8.477 -0.719 RESID 44 (Y): N 119.664 119.664 118.196 1.468 RESID 44 (Y): HA 4.318 4.318 4.192 0.126 RESID 44 (Y): C 174.180 174.180 177.900 -3.720 RESID 44 (Y): CA 58.593 58.593 60.012 -1.419 RESID 44 (Y): CB 38.192 38.192 38.377 -0.185 RESID 44 (Y): H 7.920 7.920 8.158 -0.238 RESID 45 (R): N 119.516 119.516 117.789 1.727 RESID 45 (R): HA 3.930 3.930 3.969 -0.039 RESID 45 (R): C 174.423 174.423 176.639 -2.216 RESID 45 (R): CA 56.027 56.027 59.143 -3.116 RESID 45 (R): CB 30.173 30.173 30.622 -0.449 RESID 45 (R): H 7.956 7.956 8.071 -0.115 RESID 46 (V): N 116.437 116.437 112.410 4.027 RESID 46 (V): HA 4.060 4.060 3.948 0.112 RESID 46 (V): C 173.806 173.806 175.055 -1.249 RESID 46 (V): CA 62.300 62.300 63.387 -1.087 RESID 46 (V): CB 31.521 31.521 32.331 -0.810 RESID 46 (V): H 7.489 7.489 7.680 -0.191 RESID 47 (S): N 117.185 117.185 116.651 0.534 RESID 47 (S): HA 4.401 4.401 4.248 0.153 RESID 47 (S): C 172.074 172.074 173.686 -1.612 RESID 47 (S): CA 58.133 58.133 59.223 -1.090 RESID 47 (S): CB 63.468 63.468 63.812 -0.344 RESID 47 (S): H 7.728 7.728 8.216 -0.488 RESID 48 (N): N 121.049 121.049 117.166 3.883 RESID 48 (N): HA 4.590 4.590 4.458 0.132 RESID 48 (N): CA 53.600 53.600 53.600 -0.000 RESID 48 (N): CB 38.641 38.641 38.537 0.104 RESID 48 (N): H 8.228 8.228 8.638 -0.410 RESID 49 (D): N 120.276 120.276 124.086 -3.810 RESID 49 (D): HA 4.530 4.530 4.601 -0.071 RESID 49 (D): CA 54.202 54.202 55.153 -0.951 RESID 49 (D): CB 40.374 40.374 40.518 -0.144 RESID 49 (D): H 8.192 8.192 8.781 -0.589 RESID 50 (K): N 120.660 120.660 119.448 1.212 RESID 50 (K): HA 4.200 4.200 4.414 -0.214 RESID 50 (K): C 173.474 173.474 174.083 -0.609 RESID 50 (K): CA 56.300 56.300 56.549 -0.249 RESID 50 (K): CB 32.034 32.034 35.113 -3.079 RESID 50 (K): H 8.003 8.003 8.140 -0.137 RESID 51 (R): N 121.278 121.278 121.938 -0.660 RESID 51 (R): HA 4.200 4.200 4.479 -0.280 RESID 51 (R): C 173.303 173.303 174.115 -0.812 RESID 51 (R): CA 56.283 56.283 56.185 0.098 RESID 51 (R): CB 30.238 30.238 31.015 -0.777 RESID 51 (R): H 8.091 8.091 8.451 -0.360 RESID 52 (D): N 121.185 121.185 122.915 -1.730 RESID 52 (D): HA 4.615 4.615 4.822 -0.207 RESID 52 (D): C 173.777 173.777 176.003 -2.226 RESID 52 (D): CA 53.979 53.979 54.656 -0.677 RESID 52 (D): CB 40.245 40.245 41.374 -1.129 RESID 52 (D): H 8.261 8.261 8.462 -0.201 RESID 53 (V): N 121.902 121.902 119.304 2.598 RESID 53 (V): HA 3.950 3.950 3.418 0.532 RESID 53 (V): C 173.279 173.279 176.846 -3.567 RESID 53 (V): CA 63.176 63.176 65.416 -2.240 RESID 53 (V): CB 32.099 32.099 30.398 1.701 RESID 53 (V): H 7.997 7.997 8.464 -0.467 RESID 54 (K): N 123.522 123.522 120.075 3.447 RESID 54 (K): HA 4.260 4.260 3.957 0.303 RESID 54 (K): C 174.481 174.481 178.395 -3.914 RESID 54 (K): CA 56.347 56.347 59.758 -3.411 RESID 54 (K): CB 32.099 32.099 32.205 -0.105 RESID 54 (K): H 8.054 8.054 8.194 -0.140 RESID 55 (V): N 120.647 120.647 119.548 1.099 RESID 55 (V): HA 3.947 3.947 3.948 -0.001 RESID 55 (V): C 174.955 174.955 178.572 -3.617 RESID 55 (V): CA 64.600 64.600 65.768 -1.168 RESID 55 (V): CB 31.877 31.877 30.969 0.908 RESID 55 (V): H 8.225 8.225 8.230 -0.005 RESID 56 (S): N 117.785 117.785 114.555 3.230 RESID 56 (S): HA 4.390 4.390 4.172 0.218 RESID 56 (S): C 172.300 172.300 177.022 -4.722 RESID 56 (S): CA 60.000 60.000 61.993 -1.993 RESID 56 (S): CB 62.879 62.879 62.812 0.067 RESID 56 (S): H 8.260 8.260 8.010 0.250 RESID 57 (L): N 123.318 123.318 122.563 0.755 RESID 57 (L): HA 4.090 4.090 4.021 0.069 RESID 57 (L): C 175.932 175.932 178.569 -2.637 RESID 57 (L): CA 57.502 57.502 58.242 -0.740 RESID 57 (L): CB 41.721 41.721 41.860 -0.139 RESID 57 (L): H 8.091 8.091 8.310 -0.219 RESID 58 (F): N 118.020 118.020 117.976 0.044 RESID 58 (F): HA 4.330 4.330 4.552 -0.222 RESID 58 (F): C 174.912 174.912 177.942 -3.030 RESID 58 (F): CA 60.600 60.600 61.901 -1.301 RESID 58 (F): CB 38.552 38.552 38.773 -0.221 RESID 58 (F): H 8.066 8.066 8.485 -0.419 RESID 59 (T): N 115.324 115.324 117.622 -2.298 RESID 59 (T): HA 4.310 4.310 4.044 0.266 RESID 59 (T): C 173.380 173.380 176.395 -3.015 RESID 59 (T): CA 66.313 66.313 67.654 -1.341 RESID 59 (T): CB 67.700 67.700 68.825 -1.125 RESID 59 (T): H 8.287 8.287 8.333 -0.046 RESID 60 (A): N 123.621 123.621 124.327 -0.706 RESID 60 (A): HA 4.280 4.280 4.243 0.037 RESID 60 (A): C 176.978 176.978 179.218 -2.240 RESID 60 (A): CA 55.100 55.100 55.025 0.075 RESID 60 (A): CB 17.728 17.728 18.154 -0.426 RESID 60 (A): H 7.983 7.983 8.322 -0.339 RESID 61 (F): N 118.520 118.520 120.740 -2.220 RESID 61 (F): HA 4.260 4.260 4.145 0.115 RESID 61 (F): C 175.369 175.369 177.040 -1.671 RESID 61 (F): CA 60.179 60.179 61.016 -0.837 RESID 61 (F): CB 38.706 38.706 38.897 -0.191 RESID 61 (F): H 8.007 8.007 8.284 -0.277 RESID 62 (F): N 122.314 122.314 119.155 3.159 RESID 62 (F): HA 4.000 4.000 3.947 0.053 RESID 62 (F): C 174.697 174.697 177.469 -2.772 RESID 62 (F): CA 60.517 60.517 62.261 -1.744 RESID 62 (F): CB 38.770 38.770 39.372 -0.602 RESID 62 (F): H 8.546 8.546 8.313 0.233 RESID 63 (L): N 119.399 119.399 120.803 -1.404 RESID 63 (L): HA 3.870 3.870 3.843 0.027 RESID 63 (L): C 175.774 175.774 178.559 -2.785 RESID 63 (L): CA 56.925 56.925 58.781 -1.856 RESID 63 (L): CB 41.207 41.207 41.907 -0.700 RESID 63 (L): H 8.396 8.396 8.320 0.076 RESID 64 (A): N 120.221 120.221 120.170 0.051 RESID 64 (A): HA 3.960 3.960 3.865 0.095 RESID 64 (A): C 177.267 177.267 179.459 -2.192 RESID 64 (A): CA 54.600 54.600 55.534 -0.934 RESID 64 (A): CB 17.784 17.784 17.989 -0.205 RESID 64 (A): H 8.025 8.025 8.602 -0.577 RESID 65 (T): N 113.648 113.648 113.717 -0.069 RESID 65 (T): HA 3.980 3.980 3.871 0.109 RESID 65 (T): CA 66.291 66.291 66.455 -0.164 RESID 65 (T): CB 67.914 67.914 68.321 -0.407 RESID 65 (T): H 7.717 7.717 7.857 -0.140 RESID 66 (I): N 120.291 120.291 118.857 1.434 RESID 66 (I): HA 3.740 3.740 3.789 -0.049 RESID 66 (I): C 174.951 174.951 176.895 -1.944 RESID 66 (I): CA 64.880 64.880 62.056 2.824 RESID 66 (I): CB 37.166 37.166 37.435 -0.269 RESID 66 (I): H 7.738 7.738 7.730 0.008 RESID 67 (M): N 117.618 117.618 117.569 0.049 RESID 67 (M): HA 4.220 4.220 4.324 -0.104 RESID 67 (M): C 175.142 175.142 177.044 -1.902 RESID 67 (M): CA 56.723 56.723 57.872 -1.149 RESID 67 (M): CB 31.951 31.951 33.917 -1.966 RESID 67 (M): H 7.823 7.823 8.067 -0.244 RESID 68 (G): N 107.110 107.110 104.442 2.668 RESID 68 (G): C 172.260 172.260 174.264 -2.004 RESID 68 (G): CA 45.800 45.800 45.825 -0.025 RESID 68 (G): H 7.937 7.937 8.460 -0.523 RESID 69 (V): N 120.431 120.431 119.741 0.690 RESID 69 (V): HA 4.220 4.220 4.398 -0.178 RESID 69 (V): CA 63.900 63.900 62.709 1.191 RESID 69 (V): CB 31.506 31.506 33.108 -1.602 RESID 69 (V): H 7.697 7.697 8.224 -0.527 RESID 70 (R): N 121.420 121.420 118.481 2.939 RESID 70 (R): HA 3.810 3.810 4.695 -0.885 RESID 70 (R): CA 56.400 56.400 54.971 1.429 RESID 70 (R): CB 30.097 30.097 31.485 -1.388 RESID 70 (R): H 7.889 7.889 7.545 0.344 RESID 71 (F): N 119.949 119.949 121.832 -1.883 RESID 71 (F): HA 4.510 4.510 4.638 -0.128 RESID 71 (F): CA 58.600 58.600 57.595 1.005 RESID 71 (F): CB 39.145 39.145 39.763 -0.618 RESID 71 (F): H 8.101 8.101 8.749 -0.648 RESID 72 (K): N 122.193 122.193 121.155 1.038 RESID 72 (K): CA 56.800 56.800 54.550 2.250 RESID 72 (K): CB 32.322 32.322 35.445 -3.123 RESID 72 (K): H 8.090 8.090 8.177 -0.087 RESID 73 (R): N 119.650 119.650 121.255 -1.605 RESID 73 (R): CA 56.089 56.089 56.667 -0.578 RESID 73 (R): CB 30.171 30.171 29.072 1.099 RESID 73 (R): H 8.052 8.052 8.477 -0.425 RESID 74 (S): N 115.734 115.734 116.329 -0.595 RESID 74 (S): CA 58.355 58.355 58.121 0.234 RESID 74 (S): CB 63.404 63.404 64.776 -1.372 RESID 74 (S): H 7.912 7.912 8.197 -0.285 RESID 75 (K): N 122.370 122.370 120.716 1.654 RESID 75 (K): CA 56.135 56.135 55.998 0.137 RESID 75 (K): CB 32.175 32.175 32.424 -0.249 RESID 75 (K): H 8.067 8.067 8.507 -0.440 RESID 77 (I): N 119.592 119.592 119.946 -0.354 RESID 77 (I): HA 3.810 3.810 4.397 -0.587 RESID 77 (I): CA 64.900 64.900 60.757 4.144 RESID 77 (I): CB 39.145 39.145 37.649 1.496 RESID 77 (I): H 7.837 7.837 7.895 -0.058 RESID 78 (M): N 121.645 121.645 121.227 0.418 RESID 78 (M): CA 52.982 52.982 56.083 -3.101 RESID 78 (M): CB 32.173 32.173 31.902 0.271 RESID 78 (M): H 7.950 7.950 8.458 -0.508 RESID 79 (P): HA 4.140 4.140 4.411 -0.271 RESID 79 (P): C 173.921 173.921 177.748 -3.827 RESID 79 (P): CA 62.800 62.800 64.934 -2.134 RESID 79 (P): CB 31.136 31.136 32.129 -0.993 RESID 80 (A): N 124.431 124.431 121.902 2.529 RESID 80 (A): HA 4.400 4.400 3.886 0.514 RESID 80 (A): C 176.234 176.234 179.735 -3.501 RESID 80 (A): CA 53.300 53.300 55.434 -2.135 RESID 80 (A): CB 18.498 18.498 17.966 0.532 RESID 80 (A): H 8.320 8.320 8.535 -0.215 RESID 81 (G): N 106.834 106.834 106.640 0.194 RESID 81 (G): C 172.398 172.398 176.296 -3.898 RESID 81 (G): CA 45.600 45.600 47.099 -1.499 RESID 81 (G): H 8.458 8.458 8.491 -0.033 RESID 82 (L): N 121.043 121.043 121.928 -0.885 RESID 82 (L): HA 4.200 4.200 3.847 0.353 RESID 82 (L): C 174.783 174.783 178.968 -4.185 RESID 82 (L): CA 56.300 56.300 57.698 -1.398 RESID 82 (L): CB 42.106 42.106 41.513 0.593 RESID 82 (L): H 7.687 7.687 7.366 0.321 RESID 83 (V): N 114.737 114.737 118.807 -4.070 RESID 83 (V): HA 3.980 3.980 3.459 0.521 RESID 83 (V): C 173.634 173.634 177.650 -4.016 RESID 83 (V): CA 62.400 62.400 65.778 -3.378 RESID 83 (V): CB 31.585 31.585 30.494 1.091 RESID 83 (V): H 7.602 7.602 7.663 -0.061 RESID 84 (A): N 124.320 124.320 121.515 2.805 RESID 84 (A): HA 4.150 4.150 4.104 0.046 RESID 84 (A): C 175.746 175.746 179.875 -4.129 RESID 84 (A): CA 53.300 53.300 55.187 -1.887 RESID 84 (A): CB 18.241 18.241 17.933 0.308 RESID 84 (A): H 7.891 7.891 8.111 -0.220 RESID 85 (G): N 106.807 106.807 108.229 -1.422 RESID 85 (G): C 171.752 171.752 176.205 -4.453 RESID 85 (G): CA 45.249 45.249 46.980 -1.731 RESID 85 (G): H 8.204 8.204 8.070 0.134 RESID 86 (L): N 121.266 121.266 122.321 -1.055 RESID 86 (L): HA 4.380 4.380 4.002 0.378 RESID 86 (L): C 173.702 173.702 179.063 -5.361 RESID 86 (L): CA 55.000 55.000 57.928 -2.928 RESID 86 (L): CB 42.298 42.298 40.875 1.423 RESID 86 (L): H 7.718 7.718 8.240 -0.522 RESID 87 (S): N 115.658 115.658 115.078 0.580 RESID 87 (S): HA 4.370 4.370 4.091 0.279 RESID 87 (S): C 172.479 172.479 176.814 -4.335 RESID 87 (S): CA 57.200 57.200 61.842 -4.642 RESID 87 (S): CB 64.174 64.174 63.039 1.135 RESID 87 (S): H 7.659 7.659 8.116 -0.457 RESID 88 (L): N 123.720 123.720 121.963 1.757 RESID 88 (L): HA 4.600 4.600 3.866 0.734 RESID 88 (L): C 175.932 175.932 178.757 -2.825 RESID 88 (L): CA 57.600 57.600 57.885 -0.285 RESID 88 (L): CB 41.400 41.400 41.983 -0.583 RESID 88 (L): H 8.733 8.733 8.077 0.656 RESID 89 (M): N 116.684 116.684 118.452 -1.768 RESID 89 (M): HA 4.280 4.280 3.944 0.336 RESID 89 (M): C 175.789 175.789 178.416 -2.627 RESID 89 (M): CA 56.915 56.915 59.040 -2.125 RESID 89 (M): CB 31.007 31.007 32.479 -1.472 RESID 89 (M): H 8.342 8.342 8.001 0.341 RESID 90 (M): N 119.182 119.182 119.086 0.096 RESID 90 (M): HA 4.110 4.110 3.940 0.170 RESID 90 (M): C 175.588 175.588 178.561 -2.973 RESID 90 (M): CA 57.951 57.951 59.711 -1.760 RESID 90 (M): CB 32.226 32.226 32.415 -0.189 RESID 90 (M): H 7.720 7.720 7.958 -0.238 RESID 91 (I): N 119.077 119.077 119.637 -0.560 RESID 91 (I): HA 4.110 4.110 3.596 0.514 RESID 91 (I): C 174.634 174.634 178.127 -3.493 RESID 91 (I): CA 64.100 64.100 65.218 -1.118 RESID 91 (I): CB 37.143 37.143 37.595 -0.452 RESID 91 (I): H 7.662 7.662 8.084 -0.422 RESID 92 (L): N 119.646 119.646 119.487 0.159 RESID 92 (L): HA 4.530 4.530 3.947 0.583 RESID 92 (L): C 175.430 175.430 179.083 -3.653 RESID 92 (L): CA 57.800 57.800 58.098 -0.298 RESID 92 (L): CB 40.758 40.758 41.503 -0.745 RESID 92 (L): H 8.142 8.142 8.284 -0.142 RESID 93 (R): N 116.394 116.394 118.902 -2.508 RESID 93 (R): HA 4.140 4.140 4.120 0.020 RESID 93 (R): C 175.961 175.961 178.617 -2.656 RESID 93 (R): CA 59.100 59.100 58.465 0.635 RESID 93 (R): CB 29.404 29.404 29.583 -0.179 RESID 93 (R): H 7.893 7.893 8.115 -0.222 RESID 94 (L): N 119.114 119.114 120.457 -1.343 RESID 94 (L): HA 4.110 4.110 4.008 0.102 RESID 94 (L): C 175.889 175.889 178.808 -2.919 RESID 94 (L): CA 57.300 57.300 58.270 -0.970 RESID 94 (L): CB 41.296 41.296 42.012 -0.716 RESID 94 (L): H 7.622 7.622 7.856 -0.234 RESID 95 (V): N 117.704 117.704 117.969 -0.265 RESID 95 (V): HA 3.530 3.530 3.776 -0.246 RESID 95 (V): C 175.042 175.042 177.825 -2.783 RESID 95 (V): CA 66.419 66.419 66.015 0.404 RESID 95 (V): CB 31.357 31.357 31.634 -0.277 RESID 95 (V): H 8.026 8.026 7.411 0.615 RESID 96 (L): N 117.185 117.185 121.078 -3.893 RESID 96 (L): HA 3.980 3.980 3.952 0.028 RESID 96 (L): C 176.579 176.579 178.635 -2.056 RESID 96 (L): CA 56.800 56.800 58.081 -1.281 RESID 96 (L): CB 40.951 40.951 41.151 -0.200 RESID 96 (L): H 7.893 7.893 7.686 0.207 RESID 97 (L): N 118.471 118.471 119.611 -1.140 RESID 97 (L): HA 4.180 4.180 3.907 0.273 RESID 97 (L): C 175.802 175.802 178.708 -2.906 RESID 97 (L): CA 56.300 56.300 58.163 -1.863 RESID 97 (L): CB 41.592 41.592 41.925 -0.334 RESID 97 (L): H 7.545 7.545 8.008 -0.463 RESID 98 (L): N 118.162 118.162 119.192 -1.030 RESID 98 (L): HA 4.230 4.230 4.053 0.177 RESID 98 (L): C 174.174 174.174 178.054 -3.880 RESID 98 (L): CA 56.283 56.283 56.688 -0.405 RESID 98 (L): CB 42.362 42.362 41.847 0.515 RESID 98 (L): H 7.688 7.688 7.652 0.036 N HA C CA CB H RESID 3 (L): -0.168 ----- -0.361 3.443 -1.753 0.724 RESID 4 (I): -0.486 -0.612 -1.312 3.428 -1.755 -0.012 RESID 5 (G): 0.836 ----- 0.150 2.467 ----- 0.529 RESID 6 (F): 2.631 -0.109 -2.488 0.456 -0.609 -0.678 RESID 7 (G): -0.669 ----- -4.199 -0.558 ----- 0.076 RESID 8 (Y): -0.700 0.028 -3.788 -0.101 -0.160 0.273 RESID 9 (A): -0.355 -0.008 -1.202 -0.337 -0.019 -0.392 RESID 10 (A): 0.225 -0.304 -3.591 -0.118 -0.677 0.372 RESID 11 (L): -1.006 -0.095 -2.473 -0.120 0.199 0.010 RESID 12 (V): -1.215 0.118 -1.585 -2.100 -0.548 -0.549 RESID 13 (T): 1.772 0.758 -2.989 -0.704 -0.857 -0.112 RESID 14 (F): -0.189 0.193 -2.989 -1.262 -0.185 0.095 RESID 15 (G): 0.002 ----- -3.501 -0.251 ----- -0.118 RESID 16 (S): -1.942 0.140 ----- -1.717 -0.327 -0.304 RESID 17 (I): 0.464 0.278 -4.710 -1.089 1.112 -0.928 RESID 18 (F): -2.497 0.103 -4.076 -2.694 0.186 -0.648 RESID 19 (G): 1.565 ----- -2.719 0.662 ----- 0.021 RESID 20 (Y): 0.219 0.250 -1.387 -0.483 1.923 -0.041 RESID 21 (K): 3.180 0.063 -2.863 -0.877 -1.212 -0.326 RESID 22 (R): -0.476 ----- -2.987 -1.683 -0.603 -0.472 RESID 23 (R): 2.322 0.213 -1.435 -0.267 0.847 -0.760 RESID 24 (G): 0.047 ----- -1.402 0.691 ----- -0.031 RESID 25 (G): 1.536 ----- -1.895 -0.467 ----- 0.079 RESID 26 (V): -0.976 -0.560 1.986 4.688 -2.441 0.394 RESID 27 (P): ----- ----- 0.154 -0.274 ----- ----- RESID 28 (S): 0.712 0.119 ----- -0.149 ----- -0.465 RESID 29 (L): 1.135 0.200 -2.388 -1.149 0.070 -0.197 RESID 30 (I): -0.879 0.547 -1.966 -1.349 0.625 -0.467 RESID 31 (A): 0.935 -0.059 -2.831 0.508 -0.022 0.295 RESID 32 (G): -2.707 ----- -2.075 -0.240 ----- 0.098 RESID 33 (L): -0.298 -0.286 -2.465 -0.822 -0.189 -0.175 RESID 34 (F): 0.441 0.029 -3.579 -3.288 0.081 -0.417 RESID 35 (V): -1.474 -0.080 -1.891 -1.756 0.100 -0.175 RESID 36 (G): 1.677 ----- -2.325 -1.418 ----- -0.025 RESID 37 (C): 0.202 0.169 -3.521 -0.861 32.982 0.208 RESID 38 (L): -0.826 0.225 -2.460 -2.157 0.424 -0.423 RESID 39 (A): 1.944 0.143 -1.610 -1.488 -0.165 -0.288 RESID 40 (G): -0.342 ----- -3.276 -1.794 ----- -0.247 RESID 41 (Y): -1.799 -0.200 -3.948 -1.697 -0.283 -0.381 RESID 42 (G): 0.785 ----- -3.894 -0.742 ----- -0.021 RESID 43 (A): -3.055 -0.128 -2.906 -1.365 -0.105 -0.719 RESID 44 (Y): 1.468 0.126 -3.720 -1.419 -0.185 -0.238 RESID 45 (R): 1.727 -0.039 -2.216 -3.116 -0.449 -0.115 RESID 46 (V): 4.027 0.112 -1.249 -1.087 -0.810 -0.191 RESID 47 (S): 0.534 0.153 -1.612 -1.090 -0.344 -0.488 RESID 48 (N): 3.883 0.132 ----- -0.000 0.104 -0.410 RESID 49 (D): -3.810 -0.071 ----- -0.951 -0.144 -0.589 RESID 50 (K): 1.212 -0.214 -0.609 -0.249 -3.079 -0.137 RESID 51 (R): -0.660 -0.280 -0.812 0.098 -0.777 -0.360 RESID 52 (D): -1.730 -0.207 -2.226 -0.677 -1.129 -0.201 RESID 53 (V): 2.598 0.532 -3.567 -2.240 1.701 -0.467 RESID 54 (K): 3.447 0.303 -3.914 -3.411 -0.105 -0.140 RESID 55 (V): 1.099 -0.001 -3.617 -1.168 0.908 -0.005 RESID 56 (S): 3.230 0.218 -4.722 -1.993 0.067 0.250 RESID 57 (L): 0.755 0.069 -2.637 -0.740 -0.139 -0.219 RESID 58 (F): 0.044 -0.222 -3.030 -1.301 -0.221 -0.419 RESID 59 (T): -2.298 0.266 -3.015 -1.341 -1.125 -0.046 RESID 60 (A): -0.706 0.037 -2.240 0.075 -0.426 -0.339 RESID 61 (F): -2.220 0.115 -1.671 -0.837 -0.191 -0.277 RESID 62 (F): 3.159 0.053 -2.772 -1.744 -0.602 0.233 RESID 63 (L): -1.404 0.027 -2.785 -1.856 -0.700 0.076 RESID 64 (A): 0.051 0.095 -2.192 -0.934 -0.205 -0.577 RESID 65 (T): -0.069 0.109 ----- -0.164 -0.407 -0.140 RESID 66 (I): 1.434 -0.049 -1.944 2.824 -0.269 0.008 RESID 67 (M): 0.049 -0.104 -1.902 -1.149 -1.966 -0.244 RESID 68 (G): 2.668 ----- -2.004 -0.025 ----- -0.523 RESID 69 (V): 0.690 -0.178 ----- 1.191 -1.602 -0.527 RESID 70 (R): 2.939 -0.885 ----- 1.429 -1.388 0.344 RESID 71 (F): -1.883 -0.128 ----- 1.005 -0.618 -0.648 RESID 72 (K): 1.038 ----- ----- 2.250 -3.123 -0.087 RESID 73 (R): -1.605 ----- ----- -0.578 1.099 -0.425 RESID 74 (S): -0.595 ----- ----- 0.234 -1.372 -0.285 RESID 75 (K): 1.654 ----- ----- 0.137 -0.249 -0.440 RESID 77 (I): -0.354 -0.587 ----- 4.144 1.496 -0.058 RESID 78 (M): 0.418 ----- ----- -3.101 0.271 -0.508 RESID 79 (P): ----- -0.271 -3.827 -2.134 -0.993 ----- RESID 80 (A): 2.529 0.514 -3.501 -2.135 0.532 -0.215 RESID 81 (G): 0.194 ----- -3.898 -1.499 ----- -0.033 RESID 82 (L): -0.885 0.353 -4.185 -1.398 0.593 0.321 RESID 83 (V): -4.070 0.521 -4.016 -3.378 1.091 -0.061 RESID 84 (A): 2.805 0.046 -4.129 -1.887 0.308 -0.220 RESID 85 (G): -1.422 ----- -4.453 -1.731 ----- 0.134 RESID 86 (L): -1.055 0.378 -5.361 -2.928 1.423 -0.522 RESID 87 (S): 0.580 0.279 -4.335 -4.642 1.135 -0.457 RESID 88 (L): 1.757 0.734 -2.825 -0.285 -0.583 0.656 RESID 89 (M): -1.768 0.336 -2.627 -2.125 -1.472 0.341 RESID 90 (M): 0.096 0.170 -2.973 -1.760 -0.189 -0.238 RESID 91 (I): -0.560 0.514 -3.493 -1.118 -0.452 -0.422 RESID 92 (L): 0.159 0.583 -3.653 -0.298 -0.745 -0.142 RESID 93 (R): -2.508 0.020 -2.656 0.635 -0.179 -0.222 RESID 94 (L): -1.343 0.102 -2.919 -0.970 -0.716 -0.234 RESID 95 (V): -0.265 -0.246 -2.783 0.404 -0.277 0.615 RESID 96 (L): -3.893 0.028 -2.056 -1.281 -0.200 0.207 RESID 97 (L): -1.140 0.273 -2.906 -1.863 -0.334 -0.463 RESID 98 (L): -1.030 0.177 -3.880 -0.405 0.515 0.036 DATA CS_STAT_INFO N RMS: 1.745 ppm Count: 94 Average Difference: -0.098 +/- 1.752 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 100 Average Difference: -0.061 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 2.957 ppm Count: 81 Average Difference: 2.688 +/- 1.239 ppm DATA CS_STAT_INFO CA RMS: 1.730 ppm Count: 96 Average Difference: 0.687 +/- 1.596 ppm DATA CS_STAT_INFO CB RMS: 3.809 ppm Count: 81 Average Difference: -0.083 +/- 3.832 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 94 Average Difference: 0.172 +/- 0.336 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 122.995 -2.459 RESID 2 (D): CA 55.918 55.918 54.356 1.562 RESID 2 (D): CB 37.959 37.959 41.215 -3.256 RESID 2 (D): H 7.863 7.863 8.376 -0.513 RESID 3 (L): N 121.414 121.414 121.520 -0.106 RESID 3 (L): C 176.162 176.162 178.129 -1.967 RESID 3 (L): CA 57.600 57.600 55.233 2.367 RESID 3 (L): CB 41.657 41.657 42.717 -1.060 RESID 3 (L): H 8.285 8.285 7.588 0.697 RESID 4 (I): N 118.854 118.854 120.388 -1.534 RESID 4 (I): HA 3.740 3.740 4.304 -0.564 RESID 4 (I): C 175.228 175.228 175.765 -0.537 RESID 4 (I): CA 64.500 64.500 61.661 2.839 RESID 4 (I): CB 37.102 37.102 38.640 -1.538 RESID 4 (I): H 8.031 8.031 8.036 -0.005 RESID 5 (G): N 107.478 107.478 109.409 -1.931 RESID 5 (G): C 174.424 174.424 175.440 -1.016 RESID 5 (G): CA 47.059 47.059 45.676 1.383 RESID 5 (G): H 8.148 8.148 8.140 0.008 RESID 6 (F): N 122.774 122.774 122.431 0.343 RESID 6 (F): HA 4.480 4.480 4.110 0.370 RESID 6 (F): C 175.113 175.113 177.081 -1.968 RESID 6 (F): CA 60.017 60.017 60.392 -0.375 RESID 6 (F): CB 38.774 38.774 39.066 -0.292 RESID 6 (F): H 8.194 8.194 8.618 -0.424 RESID 7 (G): N 107.938 107.938 106.055 1.883 RESID 7 (G): C 171.838 171.838 175.861 -4.023 RESID 7 (G): CA 47.100 47.100 47.370 -0.271 RESID 7 (G): H 8.697 8.697 8.676 0.021 RESID 8 (Y): N 121.785 121.785 123.621 -1.836 RESID 8 (Y): HA 4.150 4.150 3.964 0.186 RESID 8 (Y): C 174.180 174.180 177.244 -3.064 RESID 8 (Y): CA 61.300 61.300 61.251 0.049 RESID 8 (Y): CB 37.959 37.959 38.182 -0.223 RESID 8 (Y): H 8.710 8.710 8.121 0.589 RESID 9 (A): N 120.233 120.233 120.814 -0.581 RESID 9 (A): HA 3.950 3.950 3.738 0.212 RESID 9 (A): C 178.059 178.059 179.131 -1.072 RESID 9 (A): CA 54.872 54.872 54.874 -0.002 RESID 9 (A): CB 17.562 17.562 17.446 0.116 RESID 9 (A): H 7.843 7.843 8.114 -0.271 RESID 10 (A): N 121.797 121.797 120.804 0.993 RESID 10 (A): HA 3.950 3.950 4.065 -0.115 RESID 10 (A): C 176.191 176.191 179.673 -3.482 RESID 10 (A): CA 54.600 54.600 54.620 -0.020 RESID 10 (A): CB 17.562 17.562 18.202 -0.640 RESID 10 (A): H 8.212 8.212 7.781 0.431 RESID 11 (L): N 119.442 119.442 120.237 -0.795 RESID 11 (L): HA 3.937 3.937 3.891 0.046 RESID 11 (L): C 176.694 176.694 178.613 -1.919 RESID 11 (L): CA 57.800 57.800 58.114 -0.314 RESID 11 (L): CB 41.222 41.222 41.877 -0.655 RESID 11 (L): H 8.065 8.065 7.771 0.294 RESID 12 (V): N 118.323 118.323 118.853 -0.530 RESID 12 (V): HA 3.640 3.640 3.397 0.243 RESID 12 (V): C 176.536 176.536 177.791 -1.255 RESID 12 (V): CA 65.400 65.400 66.870 -1.470 RESID 12 (V): CB 31.135 31.135 30.820 0.315 RESID 12 (V): H 8.051 8.051 8.330 -0.279 RESID 13 (T): N 118.298 118.298 114.917 3.381 RESID 13 (T): HA 4.660 4.660 3.858 0.802 RESID 13 (T): C 173.734 173.734 176.641 -2.907 RESID 13 (T): CA 66.300 66.300 66.713 -0.413 RESID 13 (T): CB 67.775 67.775 68.765 -0.990 RESID 13 (T): H 7.944 7.944 7.880 0.064 RESID 14 (F): N 121.328 121.328 120.838 0.490 RESID 14 (F): HA 4.340 4.340 4.019 0.321 RESID 14 (F): C 174.783 174.783 178.007 -3.224 RESID 14 (F): CA 60.500 60.500 61.642 -1.141 RESID 14 (F): CB 38.626 38.626 38.498 0.128 RESID 14 (F): H 8.567 8.567 8.267 0.300 RESID 15 (G): N 106.871 106.871 105.887 0.984 RESID 15 (G): C 172.858 172.858 176.343 -3.485 RESID 15 (G): CA 46.900 46.900 47.123 -0.223 RESID 15 (G): H 8.475 8.475 8.374 0.101 RESID 16 (S): N 116.214 116.214 118.641 -2.427 RESID 16 (S): HA 4.280 4.280 3.998 0.282 RESID 16 (S): CA 60.300 60.300 61.658 -1.358 RESID 16 (S): CB 62.879 62.879 63.203 -0.324 RESID 16 (S): H 7.963 7.963 8.174 -0.211 RESID 17 (I): N 121.024 121.024 121.363 -0.339 RESID 17 (I): HA 3.946 3.946 3.615 0.331 RESID 17 (I): C 173.935 173.935 178.036 -4.101 RESID 17 (I): CA 63.100 63.100 64.905 -1.805 RESID 17 (I): CB 38.107 38.107 38.008 0.099 RESID 17 (I): H 7.676 7.676 8.283 -0.607 RESID 18 (F): N 117.142 117.142 119.771 -2.629 RESID 18 (F): HA 4.430 4.430 4.226 0.204 RESID 18 (F): C 173.504 173.504 177.307 -3.803 RESID 18 (F): CA 58.500 58.500 60.874 -2.374 RESID 18 (F): CB 38.774 38.774 38.976 -0.202 RESID 18 (F): H 7.703 7.703 8.282 -0.579 RESID 19 (G): N 107.303 107.303 104.059 3.244 RESID 19 (G): C 171.593 171.593 173.898 -2.305 RESID 19 (G): CA 45.600 45.600 45.003 0.597 RESID 19 (G): H 7.722 7.722 7.753 -0.031 RESID 20 (Y): N 119.862 119.862 119.739 0.123 RESID 20 (Y): HA 4.392 4.392 4.184 0.208 RESID 20 (Y): C 173.174 173.174 174.471 -1.297 RESID 20 (Y): CA 58.500 58.500 58.348 0.152 RESID 20 (Y): CB 38.404 38.404 37.607 0.797 RESID 20 (Y): H 7.880 7.880 7.648 0.232 RESID 21 (K): N 122.335 122.335 126.902 -4.567 RESID 21 (K): HA 4.390 4.390 4.505 -0.115 RESID 21 (K): C 173.547 173.547 175.574 -2.027 RESID 21 (K): CA 55.800 55.800 55.981 -0.181 RESID 21 (K): CB 32.396 32.396 33.207 -0.811 RESID 21 (K): H 7.934 7.934 8.349 -0.415 RESID 22 (R): N 120.612 120.612 122.268 -1.656 RESID 22 (R): C 173.547 173.547 175.284 -1.737 RESID 22 (R): CA 55.834 55.834 56.459 -0.625 RESID 22 (R): CB 30.101 30.101 30.067 0.034 RESID 22 (R): H 7.905 7.905 8.563 -0.658 RESID 23 (R): N 121.748 121.748 122.884 -1.136 RESID 23 (R): HA 4.310 4.310 4.199 0.111 RESID 23 (R): C 173.863 173.863 176.744 -2.881 RESID 23 (R): CA 55.800 55.800 57.221 -1.421 RESID 23 (R): CB 30.245 30.245 30.342 -0.097 RESID 23 (R): H 8.175 8.175 8.403 -0.228 RESID 24 (G): N 109.528 109.528 106.672 2.856 RESID 24 (G): C 171.752 171.752 173.405 -1.653 RESID 24 (G): CA 44.900 44.900 44.994 -0.094 RESID 24 (G): H 8.264 8.264 8.314 -0.050 RESID 25 (G): N 108.563 108.563 107.627 0.936 RESID 25 (G): C 171.701 171.701 173.123 -1.422 RESID 25 (G): CA 44.600 44.600 45.316 -0.716 RESID 25 (G): H 8.208 8.208 7.843 0.365 RESID 26 (V): N 121.164 121.164 119.481 1.683 RESID 26 (V): HA 4.010 4.010 4.595 -0.585 RESID 26 (V): C 175.888 175.888 175.034 0.854 RESID 26 (V): CA 63.900 63.900 59.584 4.316 RESID 26 (V): CB 30.690 30.690 31.872 -1.182 RESID 26 (V): H 8.485 8.485 8.088 0.397 RESID 27 (P): C 177.660 177.660 176.715 0.945 RESID 27 (P): CA 61.847 61.847 64.288 -2.442 RESID 28 (S): N 116.023 116.023 109.888 6.135 RESID 28 (S): HA 4.280 4.280 4.369 -0.089 RESID 28 (S): CA 61.100 61.100 58.283 2.817 RESID 28 (S): H 7.948 7.948 7.812 0.136 RESID 29 (L): N 124.029 124.029 123.943 0.086 RESID 29 (L): HA 4.170 4.170 3.938 0.232 RESID 29 (L): C 176.132 176.132 178.349 -2.217 RESID 29 (L): CA 57.500 57.500 58.412 -0.912 RESID 29 (L): CB 42.038 42.038 41.847 0.191 RESID 29 (L): H 8.201 8.201 8.383 -0.182 RESID 30 (I): N 117.098 117.098 118.038 -0.940 RESID 30 (I): HA 4.370 4.370 3.677 0.693 RESID 30 (I): C 176.478 176.478 177.467 -0.989 RESID 30 (I): CA 63.079 63.079 65.169 -2.090 RESID 30 (I): CB 36.973 36.973 37.459 -0.486 RESID 30 (I): H 7.662 7.662 7.945 -0.283 RESID 31 (A): N 122.447 122.447 121.268 1.179 RESID 31 (A): HA 4.034 4.034 4.113 -0.079 RESID 31 (A): C 177.067 177.067 179.914 -2.847 RESID 31 (A): CA 55.962 55.962 55.466 0.496 RESID 31 (A): CB 17.856 17.856 17.685 0.171 RESID 31 (A): H 8.096 8.096 7.898 0.198 RESID 32 (G): N 104.056 104.056 106.891 -2.835 RESID 32 (G): C 174.251 174.251 176.337 -2.086 RESID 32 (G): CA 46.500 46.500 46.812 -0.312 RESID 32 (G): H 8.123 8.123 7.808 0.315 RESID 33 (L): N 123.250 123.250 123.635 -0.385 RESID 33 (L): HA 3.857 3.857 4.181 -0.324 RESID 33 (L): C 176.033 176.033 178.640 -2.607 RESID 33 (L): CA 56.668 56.668 58.569 -1.901 RESID 33 (L): CB 41.721 41.721 42.081 -0.360 RESID 33 (L): H 7.914 7.914 8.039 -0.125 RESID 34 (F): N 119.757 119.757 119.932 -0.175 RESID 34 (F): HA 4.200 4.200 4.157 0.043 RESID 34 (F): C 174.374 174.374 177.504 -3.130 RESID 34 (F): CA 59.876 59.876 62.091 -2.215 RESID 34 (F): CB 38.834 38.834 38.969 -0.135 RESID 34 (F): H 8.287 8.287 8.690 -0.403 RESID 35 (V): N 117.791 117.791 118.806 -1.015 RESID 35 (V): HA 3.610 3.610 3.607 0.003 RESID 35 (V): C 176.205 176.205 178.360 -2.155 RESID 35 (V): CA 64.559 64.559 66.843 -2.284 RESID 35 (V): CB 31.432 31.432 30.995 0.437 RESID 35 (V): H 8.235 8.235 8.454 -0.219 RESID 36 (G): N 108.551 108.551 107.417 1.134 RESID 36 (G): C 173.749 173.749 175.839 -2.090 RESID 36 (G): CA 46.083 46.083 47.525 -1.442 RESID 36 (G): H 8.178 8.178 8.386 -0.208 RESID 37 (C): N 121.173 121.173 121.528 -0.355 RESID 37 (C): HA 4.180 4.180 4.173 0.007 RESID 37 (C): C 173.710 173.710 176.663 -2.953 RESID 37 (C): CA 63.000 63.000 62.770 0.230 RESID 37 (C): CB 60.283 60.283 27.350 32.933 RESID 37 (C): H 8.253 8.253 8.041 0.212 RESID 38 (L): N 120.283 120.283 120.985 -0.702 RESID 38 (L): HA 4.060 4.060 3.688 0.372 RESID 38 (L): C 176.679 176.679 178.594 -1.915 RESID 38 (L): CA 56.027 56.027 58.213 -2.186 RESID 38 (L): CB 41.464 41.464 41.691 -0.227 RESID 38 (L): H 7.965 7.965 8.127 -0.162 RESID 39 (A): N 122.249 122.249 120.698 1.551 RESID 39 (A): HA 4.142 4.142 3.949 0.193 RESID 39 (A): C 177.915 177.915 179.485 -1.570 RESID 39 (A): CA 53.717 53.717 55.329 -1.612 RESID 39 (A): CB 17.985 17.985 17.917 0.068 RESID 39 (A): H 8.066 8.066 8.408 -0.342 RESID 40 (G): N 107.377 107.377 107.335 0.042 RESID 40 (G): C 172.527 172.527 175.870 -3.343 RESID 40 (G): CA 45.450 45.450 47.120 -1.669 RESID 40 (G): H 8.172 8.172 8.114 0.058 RESID 41 (Y): N 122.409 122.409 123.845 -1.436 RESID 41 (Y): HA 3.799 3.799 4.052 -0.253 RESID 41 (Y): C 174.208 174.208 178.278 -4.070 RESID 41 (Y): CA 59.245 59.245 61.591 -2.346 RESID 41 (Y): CB 37.936 37.936 38.157 -0.221 RESID 41 (Y): H 7.800 7.800 8.316 -0.516 RESID 42 (G): N 106.935 106.935 105.776 1.159 RESID 42 (G): C 172.642 172.642 175.604 -2.962 RESID 42 (G): CA 46.265 46.265 47.056 -0.791 RESID 42 (G): H 8.199 8.199 8.186 0.013 RESID 43 (A): N 123.018 123.018 124.748 -1.730 RESID 43 (A): HA 4.150 4.150 3.917 0.233 RESID 43 (A): C 176.398 176.398 179.291 -2.893 RESID 43 (A): CA 52.883 52.883 55.125 -2.242 RESID 43 (A): CB 18.241 18.241 18.407 -0.166 RESID 43 (A): H 7.758 7.758 8.444 -0.686 RESID 44 (Y): N 119.664 119.664 119.718 -0.054 RESID 44 (Y): HA 4.318 4.318 4.260 0.058 RESID 44 (Y): C 174.180 174.180 177.564 -3.384 RESID 44 (Y): CA 58.593 58.593 59.861 -1.268 RESID 44 (Y): CB 38.192 38.192 38.504 -0.312 RESID 44 (Y): H 7.920 7.920 8.052 -0.132 RESID 45 (R): N 119.516 119.516 119.000 0.516 RESID 45 (R): HA 3.930 3.930 3.988 -0.058 RESID 45 (R): C 174.423 174.423 178.004 -3.581 RESID 45 (R): CA 56.027 56.027 58.541 -2.514 RESID 45 (R): CB 30.173 30.173 30.676 -0.503 RESID 45 (R): H 7.956 7.956 8.073 -0.117 RESID 46 (V): N 116.437 116.437 115.369 1.068 RESID 46 (V): HA 4.060 4.060 4.015 0.045 RESID 46 (V): C 173.806 173.806 176.475 -2.669 RESID 46 (V): CA 62.300 62.300 63.194 -0.895 RESID 46 (V): CB 31.521 31.521 31.852 -0.331 RESID 46 (V): H 7.489 7.489 8.149 -0.660 RESID 47 (S): N 117.185 117.185 116.500 0.685 RESID 47 (S): HA 4.401 4.401 4.118 0.283 RESID 47 (S): C 172.074 172.074 173.983 -1.909 RESID 47 (S): CA 58.133 58.133 59.540 -1.407 RESID 47 (S): CB 63.468 63.468 62.315 1.153 RESID 47 (S): H 7.728 7.728 8.159 -0.431 RESID 48 (N): N 121.049 121.049 121.385 -0.336 RESID 48 (N): HA 4.590 4.590 4.813 -0.223 RESID 48 (N): CA 53.600 53.600 53.709 -0.109 RESID 48 (N): CB 38.641 38.641 39.513 -0.872 RESID 48 (N): H 8.228 8.228 8.671 -0.443 RESID 49 (D): N 120.276 120.276 119.784 0.492 RESID 49 (D): HA 4.530 4.530 4.544 -0.014 RESID 49 (D): CA 54.202 54.202 55.221 -1.019 RESID 49 (D): CB 40.374 40.374 40.931 -0.557 RESID 49 (D): H 8.192 8.192 8.433 -0.241 RESID 50 (K): N 120.660 120.660 117.287 3.373 RESID 50 (K): HA 4.200 4.200 4.377 -0.177 RESID 50 (K): C 173.474 173.474 174.235 -0.761 RESID 50 (K): CA 56.300 56.300 56.199 0.101 RESID 50 (K): CB 32.034 32.034 33.897 -1.863 RESID 50 (K): H 8.003 8.003 7.848 0.155 RESID 51 (R): N 121.278 121.278 119.821 1.457 RESID 51 (R): HA 4.200 4.200 4.589 -0.389 RESID 51 (R): C 173.303 173.303 174.177 -0.874 RESID 51 (R): CA 56.283 56.283 56.285 -0.002 RESID 51 (R): CB 30.238 30.238 31.170 -0.932 RESID 51 (R): H 8.091 8.091 8.492 -0.401 RESID 52 (D): N 121.185 121.185 123.051 -1.866 RESID 52 (D): HA 4.615 4.615 4.698 -0.083 RESID 52 (D): C 173.777 173.777 176.205 -2.428 RESID 52 (D): CA 53.979 53.979 53.247 0.732 RESID 52 (D): CB 40.245 40.245 43.394 -3.149 RESID 52 (D): H 8.261 8.261 7.893 0.368 RESID 53 (V): N 121.902 121.902 122.074 -0.172 RESID 53 (V): HA 3.950 3.950 3.846 0.104 RESID 53 (V): C 173.279 173.279 176.977 -3.698 RESID 53 (V): CA 63.176 63.176 64.647 -1.472 RESID 53 (V): CB 32.099 32.099 32.211 -0.112 RESID 53 (V): H 7.997 7.997 8.206 -0.209 RESID 54 (K): N 123.522 123.522 119.192 4.330 RESID 54 (K): HA 4.260 4.260 4.052 0.208 RESID 54 (K): C 174.481 174.481 178.749 -4.268 RESID 54 (K): CA 56.347 56.347 59.310 -2.963 RESID 54 (K): CB 32.099 32.099 31.649 0.450 RESID 54 (K): H 8.054 8.054 8.341 -0.287 RESID 55 (V): N 120.647 120.647 117.116 3.531 RESID 55 (V): HA 3.947 3.947 3.555 0.392 RESID 55 (V): C 174.955 174.955 178.121 -3.166 RESID 55 (V): CA 64.600 64.600 66.535 -1.935 RESID 55 (V): CB 31.877 31.877 31.241 0.636 RESID 55 (V): H 8.225 8.225 7.801 0.424 RESID 56 (S): N 117.785 117.785 115.071 2.714 RESID 56 (S): HA 4.390 4.390 4.211 0.179 RESID 56 (S): C 172.300 172.300 176.927 -4.627 RESID 56 (S): CA 60.000 60.000 61.444 -1.444 RESID 56 (S): CB 62.879 62.879 62.552 0.327 RESID 56 (S): H 8.260 8.260 8.095 0.165 RESID 57 (L): N 123.318 123.318 121.562 1.756 RESID 57 (L): HA 4.090 4.090 4.136 -0.046 RESID 57 (L): C 175.932 175.932 179.125 -3.193 RESID 57 (L): CA 57.502 57.502 57.880 -0.379 RESID 57 (L): CB 41.721 41.721 41.260 0.461 RESID 57 (L): H 8.091 8.091 7.786 0.305 RESID 58 (F): N 118.020 118.020 119.486 -1.466 RESID 58 (F): HA 4.330 4.330 4.399 -0.069 RESID 58 (F): C 174.912 174.912 177.453 -2.541 RESID 58 (F): CA 60.600 60.600 61.395 -0.795 RESID 58 (F): CB 38.552 38.552 38.985 -0.433 RESID 58 (F): H 8.066 8.066 8.591 -0.525 RESID 59 (T): N 115.324 115.324 118.395 -3.071 RESID 59 (T): HA 4.310 4.310 4.167 0.143 RESID 59 (T): C 173.380 173.380 176.391 -3.011 RESID 59 (T): CA 66.313 66.313 67.011 -0.698 RESID 59 (T): CB 67.700 67.700 68.467 -0.767 RESID 59 (T): H 8.287 8.287 8.349 -0.062 RESID 60 (A): N 123.621 123.621 124.617 -0.996 RESID 60 (A): HA 4.280 4.280 4.309 -0.029 RESID 60 (A): C 176.978 176.978 179.229 -2.251 RESID 60 (A): CA 55.100 55.100 54.903 0.197 RESID 60 (A): CB 17.728 17.728 18.163 -0.435 RESID 60 (A): H 7.983 7.983 8.333 -0.350 RESID 61 (F): N 118.520 118.520 120.221 -1.701 RESID 61 (F): HA 4.260 4.260 4.122 0.138 RESID 61 (F): C 175.369 175.369 176.974 -1.605 RESID 61 (F): CA 60.179 60.179 61.463 -1.284 RESID 61 (F): CB 38.706 38.706 39.187 -0.481 RESID 61 (F): H 8.007 8.007 8.385 -0.378 RESID 62 (F): N 122.314 122.314 119.523 2.791 RESID 62 (F): HA 4.000 4.000 4.082 -0.082 RESID 62 (F): C 174.697 174.697 177.108 -2.411 RESID 62 (F): CA 60.517 60.517 61.810 -1.293 RESID 62 (F): CB 38.770 38.770 39.021 -0.251 RESID 62 (F): H 8.546 8.546 8.051 0.495 RESID 63 (L): N 119.399 119.399 120.543 -1.144 RESID 63 (L): HA 3.870 3.870 3.848 0.022 RESID 63 (L): C 175.774 175.774 178.479 -2.705 RESID 63 (L): CA 56.925 56.925 58.386 -1.461 RESID 63 (L): CB 41.207 41.207 41.886 -0.679 RESID 63 (L): H 8.396 8.396 8.117 0.279 RESID 64 (A): N 120.221 120.221 119.933 0.288 RESID 64 (A): HA 3.960 3.960 3.857 0.103 RESID 64 (A): C 177.267 177.267 179.371 -2.104 RESID 64 (A): CA 54.600 54.600 55.225 -0.625 RESID 64 (A): CB 17.784 17.784 17.910 -0.126 RESID 64 (A): H 8.025 8.025 8.216 -0.191 RESID 65 (T): N 113.648 113.648 114.543 -0.895 RESID 65 (T): HA 3.980 3.980 3.899 0.081 RESID 65 (T): CA 66.291 66.291 66.454 -0.163 RESID 65 (T): CB 67.914 67.914 68.293 -0.379 RESID 65 (T): H 7.717 7.717 7.813 -0.096 RESID 66 (I): N 120.291 120.291 120.109 0.182 RESID 66 (I): HA 3.740 3.740 3.747 -0.007 RESID 66 (I): C 174.951 174.951 177.166 -2.215 RESID 66 (I): CA 64.880 64.880 62.828 2.053 RESID 66 (I): CB 37.166 37.166 37.316 -0.150 RESID 66 (I): H 7.738 7.738 7.893 -0.155 RESID 67 (M): N 117.618 117.618 116.145 1.473 RESID 67 (M): HA 4.220 4.220 4.286 -0.066 RESID 67 (M): C 175.142 175.142 177.733 -2.591 RESID 67 (M): CA 56.723 56.723 57.213 -0.490 RESID 67 (M): CB 31.951 31.951 33.305 -1.354 RESID 67 (M): H 7.823 7.823 8.073 -0.250 RESID 68 (G): N 107.110 107.110 105.911 1.199 RESID 68 (G): C 172.260 172.260 173.021 -0.761 RESID 68 (G): CA 45.800 45.800 44.864 0.936 RESID 68 (G): H 7.937 7.937 8.293 -0.356 RESID 69 (V): N 120.431 120.431 123.472 -3.041 RESID 69 (V): HA 4.220 4.220 4.259 -0.039 RESID 69 (V): CA 63.900 63.900 60.429 3.471 RESID 69 (V): CB 31.506 31.506 34.159 -2.653 RESID 69 (V): H 7.697 7.697 8.060 -0.363 RESID 70 (R): N 121.420 121.420 127.432 -6.012 RESID 70 (R): HA 3.810 3.810 4.435 -0.625 RESID 70 (R): CA 56.400 56.400 56.092 0.308 RESID 70 (R): CB 30.097 30.097 29.689 0.409 RESID 70 (R): H 7.889 7.889 8.429 -0.540 RESID 71 (F): N 119.949 119.949 124.836 -4.887 RESID 71 (F): HA 4.510 4.510 4.419 0.091 RESID 71 (F): CA 58.600 58.600 58.312 0.288 RESID 71 (F): CB 39.145 39.145 39.700 -0.555 RESID 71 (F): H 8.101 8.101 8.360 -0.259 RESID 72 (K): N 122.193 122.193 119.371 2.822 RESID 72 (K): CA 56.800 56.800 56.994 -0.194 RESID 72 (K): CB 32.322 32.322 31.549 0.773 RESID 72 (K): H 8.090 8.090 8.521 -0.431 RESID 73 (R): N 119.650 119.650 120.606 -0.956 RESID 73 (R): CA 56.089 56.089 55.966 0.123 RESID 73 (R): CB 30.171 30.171 31.506 -1.335 RESID 73 (R): H 8.052 8.052 8.127 -0.075 RESID 74 (S): N 115.734 115.734 118.139 -2.405 RESID 74 (S): CA 58.355 58.355 58.808 -0.453 RESID 74 (S): CB 63.404 63.404 63.641 -0.237 RESID 74 (S): H 7.912 7.912 8.033 -0.121 RESID 75 (K): N 122.370 122.370 124.729 -2.359 RESID 75 (K): CA 56.135 56.135 55.824 0.311 RESID 75 (K): CB 32.175 32.175 30.993 1.182 RESID 75 (K): H 8.067 8.067 8.486 -0.419 RESID 77 (I): N 119.592 119.592 121.509 -1.917 RESID 77 (I): HA 3.810 3.810 4.240 -0.430 RESID 77 (I): CA 64.900 64.900 61.280 3.620 RESID 77 (I): CB 39.145 39.145 37.447 1.698 RESID 77 (I): H 7.837 7.837 8.510 -0.673 RESID 78 (M): N 121.645 121.645 122.516 -0.871 RESID 78 (M): CA 52.982 52.982 58.036 -5.054 RESID 78 (M): CB 32.173 32.173 31.722 0.451 RESID 78 (M): H 7.950 7.950 8.402 -0.452 RESID 79 (P): HA 4.140 4.140 4.401 -0.261 RESID 79 (P): C 173.921 173.921 178.073 -4.152 RESID 79 (P): CA 62.800 62.800 65.757 -2.957 RESID 79 (P): CB 31.136 31.136 31.492 -0.356 RESID 80 (A): N 124.431 124.431 120.978 3.453 RESID 80 (A): HA 4.400 4.400 4.084 0.316 RESID 80 (A): C 176.234 176.234 179.836 -3.602 RESID 80 (A): CA 53.300 53.300 54.953 -1.653 RESID 80 (A): CB 18.498 18.498 18.285 0.213 RESID 80 (A): H 8.320 8.320 8.279 0.041 RESID 81 (G): N 106.834 106.834 107.026 -0.192 RESID 81 (G): C 172.398 172.398 176.202 -3.804 RESID 81 (G): CA 45.600 45.600 47.251 -1.651 RESID 81 (G): H 8.458 8.458 8.467 -0.009 RESID 82 (L): N 121.043 121.043 122.348 -1.305 RESID 82 (L): HA 4.200 4.200 4.049 0.151 RESID 82 (L): C 174.783 174.783 178.955 -4.172 RESID 82 (L): CA 56.300 56.300 57.772 -1.472 RESID 82 (L): CB 42.106 42.106 41.348 0.758 RESID 82 (L): H 7.687 7.687 7.579 0.108 RESID 83 (V): N 114.737 114.737 118.372 -3.635 RESID 83 (V): HA 3.980 3.980 3.591 0.389 RESID 83 (V): C 173.634 173.634 178.032 -4.398 RESID 83 (V): CA 62.400 62.400 66.386 -3.986 RESID 83 (V): CB 31.585 31.585 30.998 0.587 RESID 83 (V): H 7.602 7.602 7.889 -0.287 RESID 84 (A): N 124.320 124.320 121.595 2.725 RESID 84 (A): HA 4.150 4.150 4.150 0.000 RESID 84 (A): C 175.746 175.746 179.732 -3.986 RESID 84 (A): CA 53.300 53.300 55.190 -1.890 RESID 84 (A): CB 18.241 18.241 18.114 0.127 RESID 84 (A): H 7.891 7.891 8.237 -0.346 RESID 85 (G): N 106.807 106.807 108.172 -1.365 RESID 85 (G): C 171.752 171.752 176.068 -4.316 RESID 85 (G): CA 45.249 45.249 46.855 -1.606 RESID 85 (G): H 8.204 8.204 8.095 0.109 RESID 86 (L): N 121.266 121.266 121.868 -0.602 RESID 86 (L): HA 4.380 4.380 3.911 0.469 RESID 86 (L): C 173.702 173.702 179.323 -5.621 RESID 86 (L): CA 55.000 55.000 58.037 -3.037 RESID 86 (L): CB 42.298 42.298 41.685 0.613 RESID 86 (L): H 7.718 7.718 8.398 -0.680 RESID 87 (S): N 115.658 115.658 114.718 0.940 RESID 87 (S): HA 4.370 4.370 4.172 0.198 RESID 87 (S): C 172.479 172.479 176.492 -4.013 RESID 87 (S): CA 57.200 57.200 61.947 -4.747 RESID 87 (S): CB 64.174 64.174 63.188 0.986 RESID 87 (S): H 7.659 7.659 8.101 -0.442 RESID 88 (L): N 123.720 123.720 122.250 1.470 RESID 88 (L): HA 4.600 4.600 3.959 0.641 RESID 88 (L): C 175.932 175.932 178.867 -2.935 RESID 88 (L): CA 57.600 57.600 57.980 -0.380 RESID 88 (L): CB 41.400 41.400 41.275 0.125 RESID 88 (L): H 8.733 8.733 8.101 0.632 RESID 89 (M): N 116.684 116.684 118.506 -1.822 RESID 89 (M): HA 4.280 4.280 4.038 0.242 RESID 89 (M): C 175.789 175.789 178.619 -2.830 RESID 89 (M): CA 56.915 56.915 58.384 -1.469 RESID 89 (M): CB 31.007 31.007 32.200 -1.192 RESID 89 (M): H 8.342 8.342 8.096 0.246 RESID 90 (M): N 119.182 119.182 119.326 -0.144 RESID 90 (M): HA 4.110 4.110 3.977 0.133 RESID 90 (M): C 175.588 175.588 178.467 -2.879 RESID 90 (M): CA 57.951 57.951 59.711 -1.760 RESID 90 (M): CB 32.226 32.226 32.469 -0.243 RESID 90 (M): H 7.720 7.720 7.918 -0.198 RESID 91 (I): N 119.077 119.077 119.851 -0.774 RESID 91 (I): HA 4.110 4.110 3.589 0.521 RESID 91 (I): C 174.634 174.634 178.107 -3.473 RESID 91 (I): CA 64.100 64.100 65.716 -1.617 RESID 91 (I): CB 37.143 37.143 37.689 -0.546 RESID 91 (I): H 7.662 7.662 8.092 -0.430 RESID 92 (L): N 119.646 119.646 119.127 0.519 RESID 92 (L): HA 4.530 4.530 3.870 0.660 RESID 92 (L): C 175.430 175.430 179.011 -3.581 RESID 92 (L): CA 57.800 57.800 57.882 -0.082 RESID 92 (L): CB 40.758 40.758 41.720 -0.962 RESID 92 (L): H 8.142 8.142 8.137 0.005 RESID 93 (R): N 116.394 116.394 120.006 -3.612 RESID 93 (R): HA 4.140 4.140 4.048 0.092 RESID 93 (R): C 175.961 175.961 178.485 -2.524 RESID 93 (R): CA 59.100 59.100 58.984 0.116 RESID 93 (R): CB 29.404 29.404 29.601 -0.197 RESID 93 (R): H 7.893 7.893 8.126 -0.233 RESID 94 (L): N 119.114 119.114 118.946 0.168 RESID 94 (L): HA 4.110 4.110 4.019 0.091 RESID 94 (L): C 175.889 175.889 178.725 -2.836 RESID 94 (L): CA 57.300 57.300 57.862 -0.562 RESID 94 (L): CB 41.296 41.296 41.828 -0.532 RESID 94 (L): H 7.622 7.622 8.075 -0.453 RESID 95 (V): N 117.704 117.704 117.722 -0.018 RESID 95 (V): HA 3.530 3.530 3.863 -0.333 RESID 95 (V): C 175.042 175.042 178.186 -3.144 RESID 95 (V): CA 66.419 66.419 64.623 1.796 RESID 95 (V): CB 31.357 31.357 31.393 -0.036 RESID 95 (V): H 8.026 8.026 7.080 0.946 RESID 96 (L): N 117.185 117.185 121.309 -4.124 RESID 96 (L): HA 3.980 3.980 3.936 0.044 RESID 96 (L): C 176.579 176.579 178.979 -2.400 RESID 96 (L): CA 56.800 56.800 58.150 -1.350 RESID 96 (L): CB 40.951 40.951 41.233 -0.283 RESID 96 (L): H 7.893 7.893 8.025 -0.132 RESID 97 (L): N 118.471 118.471 119.533 -1.062 RESID 97 (L): HA 4.180 4.180 3.954 0.226 RESID 97 (L): C 175.802 175.802 178.771 -2.969 RESID 97 (L): CA 56.300 56.300 57.453 -1.153 RESID 97 (L): CB 41.592 41.592 41.123 0.469 RESID 97 (L): H 7.545 7.545 8.244 -0.699 RESID 98 (L): N 118.162 118.162 119.135 -0.973 RESID 98 (L): HA 4.230 4.230 4.036 0.194 RESID 98 (L): C 174.174 174.174 177.959 -3.785 RESID 98 (L): CA 56.283 56.283 56.455 -0.172 RESID 98 (L): CB 42.362 42.362 42.495 -0.133 RESID 98 (L): H 7.688 7.688 7.632 0.056 N HA C CA CB H RESID 3 (L): -0.106 ----- -1.967 2.367 -1.060 0.697 RESID 4 (I): -1.534 -0.564 -0.537 2.839 -1.538 -0.005 RESID 5 (G): -1.931 ----- -1.016 1.383 ----- 0.008 RESID 6 (F): 0.343 0.370 -1.968 -0.375 -0.292 -0.424 RESID 7 (G): 1.883 ----- -4.023 -0.271 ----- 0.021 RESID 8 (Y): -1.836 0.186 -3.064 0.049 -0.223 0.589 RESID 9 (A): -0.581 0.212 -1.072 -0.002 0.116 -0.271 RESID 10 (A): 0.993 -0.115 -3.482 -0.020 -0.640 0.431 RESID 11 (L): -0.795 0.046 -1.919 -0.314 -0.655 0.294 RESID 12 (V): -0.530 0.243 -1.255 -1.470 0.315 -0.279 RESID 13 (T): 3.381 0.802 -2.907 -0.413 -0.990 0.064 RESID 14 (F): 0.490 0.321 -3.224 -1.141 0.128 0.300 RESID 15 (G): 0.984 ----- -3.485 -0.223 ----- 0.101 RESID 16 (S): -2.427 0.282 ----- -1.358 -0.324 -0.211 RESID 17 (I): -0.339 0.331 -4.101 -1.805 0.099 -0.607 RESID 18 (F): -2.629 0.204 -3.803 -2.374 -0.202 -0.579 RESID 19 (G): 3.244 ----- -2.305 0.597 ----- -0.031 RESID 20 (Y): 0.123 0.208 -1.297 0.152 0.797 0.232 RESID 21 (K): -4.567 -0.115 -2.027 -0.181 -0.811 -0.415 RESID 22 (R): -1.656 ----- -1.737 -0.625 0.034 -0.658 RESID 23 (R): -1.136 0.111 -2.881 -1.421 -0.097 -0.228 RESID 24 (G): 2.856 ----- -1.653 -0.094 ----- -0.050 RESID 25 (G): 0.936 ----- -1.422 -0.716 ----- 0.365 RESID 26 (V): 1.683 -0.585 0.854 4.316 -1.182 0.397 RESID 27 (P): ----- ----- 0.945 -2.442 ----- ----- RESID 28 (S): 6.135 -0.089 ----- 2.817 ----- 0.136 RESID 29 (L): 0.086 0.232 -2.217 -0.912 0.191 -0.182 RESID 30 (I): -0.940 0.693 -0.989 -2.090 -0.486 -0.283 RESID 31 (A): 1.179 -0.079 -2.847 0.496 0.171 0.198 RESID 32 (G): -2.835 ----- -2.086 -0.312 ----- 0.315 RESID 33 (L): -0.385 -0.324 -2.607 -1.901 -0.360 -0.125 RESID 34 (F): -0.175 0.043 -3.130 -2.215 -0.135 -0.403 RESID 35 (V): -1.015 0.003 -2.155 -2.284 0.437 -0.219 RESID 36 (G): 1.134 ----- -2.090 -1.442 ----- -0.208 RESID 37 (C): -0.355 0.007 -2.953 0.230 32.933 0.212 RESID 38 (L): -0.702 0.372 -1.915 -2.186 -0.227 -0.162 RESID 39 (A): 1.551 0.193 -1.570 -1.612 0.068 -0.342 RESID 40 (G): 0.042 ----- -3.343 -1.669 ----- 0.058 RESID 41 (Y): -1.436 -0.253 -4.070 -2.346 -0.221 -0.516 RESID 42 (G): 1.159 ----- -2.962 -0.791 ----- 0.013 RESID 43 (A): -1.730 0.233 -2.893 -2.242 -0.166 -0.686 RESID 44 (Y): -0.054 0.058 -3.384 -1.268 -0.312 -0.132 RESID 45 (R): 0.516 -0.058 -3.581 -2.514 -0.503 -0.117 RESID 46 (V): 1.068 0.045 -2.669 -0.895 -0.331 -0.660 RESID 47 (S): 0.685 0.283 -1.909 -1.407 1.153 -0.431 RESID 48 (N): -0.336 -0.223 ----- -0.109 -0.872 -0.443 RESID 49 (D): 0.492 -0.014 ----- -1.019 -0.557 -0.241 RESID 50 (K): 3.373 -0.177 -0.761 0.101 -1.863 0.155 RESID 51 (R): 1.457 -0.389 -0.874 -0.002 -0.932 -0.401 RESID 52 (D): -1.866 -0.083 -2.428 0.732 -3.149 0.368 RESID 53 (V): -0.172 0.104 -3.698 -1.472 -0.112 -0.209 RESID 54 (K): 4.330 0.208 -4.268 -2.963 0.450 -0.287 RESID 55 (V): 3.531 0.392 -3.166 -1.935 0.636 0.424 RESID 56 (S): 2.714 0.179 -4.627 -1.444 0.327 0.165 RESID 57 (L): 1.756 -0.046 -3.193 -0.379 0.461 0.305 RESID 58 (F): -1.466 -0.069 -2.541 -0.795 -0.433 -0.525 RESID 59 (T): -3.071 0.143 -3.011 -0.698 -0.767 -0.062 RESID 60 (A): -0.996 -0.029 -2.251 0.197 -0.435 -0.350 RESID 61 (F): -1.701 0.138 -1.605 -1.284 -0.481 -0.378 RESID 62 (F): 2.791 -0.082 -2.411 -1.293 -0.251 0.495 RESID 63 (L): -1.144 0.022 -2.705 -1.461 -0.679 0.279 RESID 64 (A): 0.288 0.103 -2.104 -0.625 -0.126 -0.191 RESID 65 (T): -0.895 0.081 ----- -0.163 -0.379 -0.096 RESID 66 (I): 0.182 -0.007 -2.215 2.053 -0.150 -0.155 RESID 67 (M): 1.473 -0.066 -2.591 -0.490 -1.354 -0.250 RESID 68 (G): 1.199 ----- -0.761 0.936 ----- -0.356 RESID 69 (V): -3.041 -0.039 ----- 3.471 -2.653 -0.363 RESID 70 (R): -6.012 -0.625 ----- 0.308 0.409 -0.540 RESID 71 (F): -4.887 0.091 ----- 0.288 -0.555 -0.259 RESID 72 (K): 2.822 ----- ----- -0.194 0.773 -0.431 RESID 73 (R): -0.956 ----- ----- 0.123 -1.335 -0.075 RESID 74 (S): -2.405 ----- ----- -0.453 -0.237 -0.121 RESID 75 (K): -2.359 ----- ----- 0.311 1.182 -0.419 RESID 77 (I): -1.917 -0.430 ----- 3.620 1.698 -0.673 RESID 78 (M): -0.871 ----- ----- -5.054 0.451 -0.452 RESID 79 (P): ----- -0.261 -4.152 -2.957 -0.356 ----- RESID 80 (A): 3.453 0.316 -3.602 -1.653 0.213 0.041 RESID 81 (G): -0.192 ----- -3.804 -1.651 ----- -0.009 RESID 82 (L): -1.305 0.151 -4.172 -1.472 0.758 0.108 RESID 83 (V): -3.635 0.389 -4.398 -3.986 0.587 -0.287 RESID 84 (A): 2.725 0.000 -3.986 -1.890 0.127 -0.346 RESID 85 (G): -1.365 ----- -4.316 -1.606 ----- 0.109 RESID 86 (L): -0.602 0.469 -5.621 -3.037 0.613 -0.680 RESID 87 (S): 0.940 0.198 -4.013 -4.747 0.986 -0.442 RESID 88 (L): 1.470 0.641 -2.935 -0.380 0.125 0.632 RESID 89 (M): -1.822 0.242 -2.830 -1.469 -1.192 0.246 RESID 90 (M): -0.144 0.133 -2.879 -1.760 -0.243 -0.198 RESID 91 (I): -0.774 0.521 -3.473 -1.617 -0.546 -0.430 RESID 92 (L): 0.519 0.660 -3.581 -0.082 -0.962 0.005 RESID 93 (R): -3.612 0.092 -2.524 0.116 -0.197 -0.233 RESID 94 (L): 0.168 0.091 -2.836 -0.562 -0.532 -0.453 RESID 95 (V): -0.018 -0.333 -3.144 1.796 -0.036 0.946 RESID 96 (L): -4.124 0.044 -2.400 -1.350 -0.283 -0.132 RESID 97 (L): -1.062 0.226 -2.969 -1.153 0.469 -0.699 RESID 98 (L): -0.973 0.194 -3.785 -0.172 -0.133 0.056 DATA CS_STAT_INFO N RMS: 2.099 ppm Count: 94 Average Difference: 0.210 +/- 2.099 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 100 Average Difference: -0.087 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 2.904 ppm Count: 81 Average Difference: 2.659 +/- 1.177 ppm DATA CS_STAT_INFO CA RMS: 1.735 ppm Count: 96 Average Difference: 0.686 +/- 1.602 ppm DATA CS_STAT_INFO CB RMS: 3.762 ppm Count: 81 Average Difference: -0.134 +/- 3.783 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 94 Average Difference: 0.119 +/- 0.348 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 121.536 -1.000 RESID 2 (D): CA 55.918 55.918 54.599 1.319 RESID 2 (D): CB 37.959 37.959 40.774 -2.815 RESID 2 (D): H 7.863 7.863 8.307 -0.444 RESID 3 (L): N 121.414 121.414 122.390 -0.976 RESID 3 (L): C 176.162 176.162 176.365 -0.203 RESID 3 (L): CA 57.600 57.600 54.977 2.623 RESID 3 (L): CB 41.657 41.657 41.852 -0.195 RESID 3 (L): H 8.285 8.285 8.105 0.180 RESID 4 (I): N 118.854 118.854 117.395 1.459 RESID 4 (I): HA 3.740 3.740 4.570 -0.830 RESID 4 (I): C 175.228 175.228 176.337 -1.109 RESID 4 (I): CA 64.500 64.500 61.530 2.970 RESID 4 (I): CB 37.102 37.102 39.899 -2.797 RESID 4 (I): H 8.031 8.031 8.302 -0.271 RESID 5 (G): N 107.478 107.478 109.460 -1.982 RESID 5 (G): C 174.424 174.424 173.475 0.949 RESID 5 (G): CA 47.059 47.059 45.106 1.953 RESID 5 (G): H 8.148 8.148 7.865 0.283 RESID 6 (F): N 122.774 122.774 125.112 -2.338 RESID 6 (F): HA 4.480 4.480 4.550 -0.070 RESID 6 (F): C 175.113 175.113 177.015 -1.902 RESID 6 (F): CA 60.017 60.017 59.271 0.746 RESID 6 (F): CB 38.774 38.774 39.882 -1.108 RESID 6 (F): H 8.194 8.194 8.535 -0.341 RESID 7 (G): N 107.938 107.938 108.270 -0.332 RESID 7 (G): C 171.838 171.838 176.071 -4.233 RESID 7 (G): CA 47.100 47.100 47.601 -0.501 RESID 7 (G): H 8.697 8.697 8.614 0.083 RESID 8 (Y): N 121.785 121.785 123.168 -1.383 RESID 8 (Y): HA 4.150 4.150 4.139 0.011 RESID 8 (Y): C 174.180 174.180 177.580 -3.400 RESID 8 (Y): CA 61.300 61.300 61.335 -0.035 RESID 8 (Y): CB 37.959 37.959 38.377 -0.418 RESID 8 (Y): H 8.710 8.710 8.416 0.294 RESID 9 (A): N 120.233 120.233 120.466 -0.233 RESID 9 (A): HA 3.950 3.950 3.955 -0.005 RESID 9 (A): C 178.059 178.059 178.957 -0.898 RESID 9 (A): CA 54.872 54.872 55.143 -0.271 RESID 9 (A): CB 17.562 17.562 17.699 -0.137 RESID 9 (A): H 7.843 7.843 8.304 -0.461 RESID 10 (A): N 121.797 121.797 121.405 0.392 RESID 10 (A): HA 3.950 3.950 4.246 -0.296 RESID 10 (A): C 176.191 176.191 179.703 -3.512 RESID 10 (A): CA 54.600 54.600 54.634 -0.034 RESID 10 (A): CB 17.562 17.562 18.416 -0.854 RESID 10 (A): H 8.212 8.212 7.906 0.306 RESID 11 (L): N 119.442 119.442 121.278 -1.836 RESID 11 (L): HA 3.937 3.937 4.129 -0.192 RESID 11 (L): C 176.694 176.694 178.691 -1.997 RESID 11 (L): CA 57.800 57.800 58.085 -0.285 RESID 11 (L): CB 41.222 41.222 41.862 -0.640 RESID 11 (L): H 8.065 8.065 7.977 0.088 RESID 12 (V): N 118.323 118.323 118.252 0.071 RESID 12 (V): HA 3.640 3.640 3.461 0.179 RESID 12 (V): C 176.536 176.536 177.987 -1.451 RESID 12 (V): CA 65.400 65.400 67.240 -1.840 RESID 12 (V): CB 31.135 31.135 31.171 -0.036 RESID 12 (V): H 8.051 8.051 8.218 -0.167 RESID 13 (T): N 118.298 118.298 117.124 1.174 RESID 13 (T): HA 4.660 4.660 3.921 0.739 RESID 13 (T): C 173.734 173.734 176.288 -2.554 RESID 13 (T): CA 66.300 66.300 67.859 -1.559 RESID 13 (T): CB 67.775 67.775 68.734 -0.959 RESID 13 (T): H 7.944 7.944 8.183 -0.239 RESID 14 (F): N 121.328 121.328 120.861 0.467 RESID 14 (F): HA 4.340 4.340 4.120 0.220 RESID 14 (F): C 174.783 174.783 178.038 -3.255 RESID 14 (F): CA 60.500 60.500 61.691 -1.191 RESID 14 (F): CB 38.626 38.626 38.504 0.122 RESID 14 (F): H 8.567 8.567 8.226 0.341 RESID 15 (G): N 106.871 106.871 107.131 -0.260 RESID 15 (G): C 172.858 172.858 176.131 -3.273 RESID 15 (G): CA 46.900 46.900 47.463 -0.563 RESID 15 (G): H 8.475 8.475 8.605 -0.130 RESID 16 (S): N 116.214 116.214 119.042 -2.828 RESID 16 (S): HA 4.280 4.280 4.028 0.252 RESID 16 (S): CA 60.300 60.300 62.160 -1.859 RESID 16 (S): CB 62.879 62.879 62.949 -0.070 RESID 16 (S): H 7.963 7.963 8.089 -0.126 RESID 17 (I): N 121.024 121.024 122.036 -1.012 RESID 17 (I): HA 3.946 3.946 3.806 0.140 RESID 17 (I): C 173.935 173.935 178.919 -4.984 RESID 17 (I): CA 63.100 63.100 65.013 -1.913 RESID 17 (I): CB 38.107 38.107 37.852 0.255 RESID 17 (I): H 7.676 7.676 8.103 -0.427 RESID 18 (F): N 117.142 117.142 120.145 -3.003 RESID 18 (F): HA 4.430 4.430 4.267 0.163 RESID 18 (F): C 173.504 173.504 176.813 -3.309 RESID 18 (F): CA 58.500 58.500 60.258 -1.758 RESID 18 (F): CB 38.774 38.774 38.931 -0.157 RESID 18 (F): H 7.703 7.703 8.456 -0.753 RESID 19 (G): N 107.303 107.303 105.256 2.047 RESID 19 (G): C 171.593 171.593 173.842 -2.249 RESID 19 (G): CA 45.600 45.600 46.171 -0.571 RESID 19 (G): H 7.722 7.722 7.768 -0.046 RESID 20 (Y): N 119.862 119.862 118.262 1.600 RESID 20 (Y): HA 4.392 4.392 4.410 -0.018 RESID 20 (Y): C 173.174 173.174 173.760 -0.586 RESID 20 (Y): CA 58.500 58.500 59.319 -0.819 RESID 20 (Y): CB 38.404 38.404 39.013 -0.609 RESID 20 (Y): H 7.880 7.880 7.917 -0.037 RESID 21 (K): N 122.335 122.335 117.092 5.243 RESID 21 (K): HA 4.390 4.390 4.234 0.156 RESID 21 (K): C 173.547 173.547 176.138 -2.591 RESID 21 (K): CA 55.800 55.800 56.721 -0.921 RESID 21 (K): CB 32.396 32.396 33.862 -1.466 RESID 21 (K): H 7.934 7.934 8.128 -0.194 RESID 22 (R): N 120.612 120.612 118.264 2.348 RESID 22 (R): C 173.547 173.547 174.922 -1.375 RESID 22 (R): CA 55.834 55.834 56.624 -0.790 RESID 22 (R): CB 30.101 30.101 31.887 -1.786 RESID 22 (R): H 7.905 7.905 8.066 -0.161 RESID 23 (R): N 121.748 121.748 120.351 1.397 RESID 23 (R): HA 4.310 4.310 4.617 -0.307 RESID 23 (R): C 173.863 173.863 174.192 -0.329 RESID 23 (R): CA 55.800 55.800 56.553 -0.753 RESID 23 (R): CB 30.245 30.245 31.282 -1.036 RESID 23 (R): H 8.175 8.175 8.298 -0.123 RESID 24 (G): N 109.528 109.528 112.672 -3.144 RESID 24 (G): C 171.752 171.752 173.798 -2.046 RESID 24 (G): CA 44.900 44.900 45.558 -0.658 RESID 24 (G): H 8.264 8.264 8.551 -0.287 RESID 25 (G): N 108.563 108.563 109.067 -0.504 RESID 25 (G): C 171.701 171.701 174.270 -2.569 RESID 25 (G): CA 44.600 44.600 44.749 -0.149 RESID 25 (G): H 8.208 8.208 8.100 0.108 RESID 26 (V): N 121.164 121.164 121.613 -0.449 RESID 26 (V): HA 4.010 4.010 4.293 -0.283 RESID 26 (V): C 175.888 175.888 173.959 1.929 RESID 26 (V): CA 63.900 63.900 60.630 3.271 RESID 26 (V): CB 30.690 30.690 32.853 -2.163 RESID 26 (V): H 8.485 8.485 8.094 0.391 RESID 27 (P): C 177.660 177.660 177.770 -0.110 RESID 27 (P): CA 61.847 61.847 62.374 -0.527 RESID 28 (S): N 116.023 116.023 115.341 0.682 RESID 28 (S): HA 4.280 4.280 4.155 0.125 RESID 28 (S): CA 61.100 61.100 61.448 -0.348 RESID 28 (S): H 7.948 7.948 8.425 -0.477 RESID 29 (L): N 124.029 124.029 123.161 0.868 RESID 29 (L): HA 4.170 4.170 4.071 0.099 RESID 29 (L): C 176.132 176.132 178.657 -2.525 RESID 29 (L): CA 57.500 57.500 57.793 -0.293 RESID 29 (L): CB 42.038 42.038 41.269 0.769 RESID 29 (L): H 8.201 8.201 8.053 0.148 RESID 30 (I): N 117.098 117.098 118.563 -1.465 RESID 30 (I): HA 4.370 4.370 3.787 0.583 RESID 30 (I): C 176.478 176.478 178.151 -1.673 RESID 30 (I): CA 63.079 63.079 64.388 -1.310 RESID 30 (I): CB 36.973 36.973 36.899 0.074 RESID 30 (I): H 7.662 7.662 8.094 -0.432 RESID 31 (A): N 122.447 122.447 121.950 0.497 RESID 31 (A): HA 4.034 4.034 3.992 0.042 RESID 31 (A): C 177.067 177.067 180.033 -2.966 RESID 31 (A): CA 55.962 55.962 55.382 0.580 RESID 31 (A): CB 17.856 17.856 17.690 0.166 RESID 31 (A): H 8.096 8.096 7.718 0.378 RESID 32 (G): N 104.056 104.056 106.620 -2.564 RESID 32 (G): C 174.251 174.251 176.465 -2.214 RESID 32 (G): CA 46.500 46.500 46.895 -0.395 RESID 32 (G): H 8.123 8.123 8.176 -0.053 RESID 33 (L): N 123.250 123.250 123.701 -0.451 RESID 33 (L): HA 3.857 3.857 4.262 -0.405 RESID 33 (L): C 176.033 176.033 179.202 -3.169 RESID 33 (L): CA 56.668 56.668 57.324 -0.656 RESID 33 (L): CB 41.721 41.721 41.130 0.591 RESID 33 (L): H 7.914 7.914 8.095 -0.181 RESID 34 (F): N 119.757 119.757 119.549 0.208 RESID 34 (F): HA 4.200 4.200 4.083 0.117 RESID 34 (F): C 174.374 174.374 178.180 -3.806 RESID 34 (F): CA 59.876 59.876 62.901 -3.025 RESID 34 (F): CB 38.834 38.834 38.541 0.293 RESID 34 (F): H 8.287 8.287 8.935 -0.648 RESID 35 (V): N 117.791 117.791 118.929 -1.138 RESID 35 (V): HA 3.610 3.610 3.699 -0.089 RESID 35 (V): C 176.205 176.205 178.190 -1.985 RESID 35 (V): CA 64.559 64.559 66.313 -1.754 RESID 35 (V): CB 31.432 31.432 31.365 0.067 RESID 35 (V): H 8.235 8.235 8.389 -0.154 RESID 36 (G): N 108.551 108.551 106.856 1.695 RESID 36 (G): C 173.749 173.749 176.076 -2.327 RESID 36 (G): CA 46.083 46.083 47.504 -1.421 RESID 36 (G): H 8.178 8.178 8.327 -0.149 RESID 37 (C): N 121.173 121.173 121.959 -0.786 RESID 37 (C): HA 4.180 4.180 4.271 -0.091 RESID 37 (C): C 173.710 173.710 176.739 -3.029 RESID 37 (C): CA 63.000 63.000 61.901 1.099 RESID 37 (C): CB 60.283 60.283 26.776 33.507 RESID 37 (C): H 8.253 8.253 7.885 0.368 RESID 38 (L): N 120.283 120.283 121.320 -1.037 RESID 38 (L): HA 4.060 4.060 3.796 0.264 RESID 38 (L): C 176.679 176.679 178.764 -2.085 RESID 38 (L): CA 56.027 56.027 58.651 -2.624 RESID 38 (L): CB 41.464 41.464 41.824 -0.360 RESID 38 (L): H 7.965 7.965 8.189 -0.224 RESID 39 (A): N 122.249 122.249 120.412 1.837 RESID 39 (A): HA 4.142 4.142 3.991 0.151 RESID 39 (A): C 177.915 177.915 179.629 -1.714 RESID 39 (A): CA 53.717 53.717 55.537 -1.820 RESID 39 (A): CB 17.985 17.985 17.969 0.016 RESID 39 (A): H 8.066 8.066 8.368 -0.302 RESID 40 (G): N 107.377 107.377 107.280 0.097 RESID 40 (G): C 172.527 172.527 176.000 -3.473 RESID 40 (G): CA 45.450 45.450 47.051 -1.601 RESID 40 (G): H 8.172 8.172 8.109 0.063 RESID 41 (Y): N 122.409 122.409 123.763 -1.354 RESID 41 (Y): HA 3.799 3.799 4.066 -0.268 RESID 41 (Y): C 174.208 174.208 178.419 -4.211 RESID 41 (Y): CA 59.245 59.245 61.682 -2.437 RESID 41 (Y): CB 37.936 37.936 38.242 -0.306 RESID 41 (Y): H 7.800 7.800 8.597 -0.797 RESID 42 (G): N 106.935 106.935 105.652 1.283 RESID 42 (G): C 172.642 172.642 175.708 -3.066 RESID 42 (G): CA 46.265 46.265 47.012 -0.747 RESID 42 (G): H 8.199 8.199 8.391 -0.192 RESID 43 (A): N 123.018 123.018 124.786 -1.768 RESID 43 (A): HA 4.150 4.150 4.086 0.064 RESID 43 (A): C 176.398 176.398 179.060 -2.662 RESID 43 (A): CA 52.883 52.883 54.375 -1.492 RESID 43 (A): CB 18.241 18.241 18.526 -0.285 RESID 43 (A): H 7.758 7.758 7.986 -0.228 RESID 44 (Y): N 119.664 119.664 118.424 1.240 RESID 44 (Y): HA 4.318 4.318 4.319 -0.001 RESID 44 (Y): C 174.180 174.180 177.484 -3.304 RESID 44 (Y): CA 58.593 58.593 59.548 -0.955 RESID 44 (Y): CB 38.192 38.192 38.674 -0.482 RESID 44 (Y): H 7.920 7.920 8.014 -0.094 RESID 45 (R): N 119.516 119.516 119.431 0.085 RESID 45 (R): HA 3.930 3.930 4.111 -0.181 RESID 45 (R): C 174.423 174.423 176.022 -1.599 RESID 45 (R): CA 56.027 56.027 56.935 -0.909 RESID 45 (R): CB 30.173 30.173 30.938 -0.765 RESID 45 (R): H 7.956 7.956 7.850 0.106 RESID 46 (V): N 116.437 116.437 117.887 -1.450 RESID 46 (V): HA 4.060 4.060 3.757 0.303 RESID 46 (V): C 173.806 173.806 175.217 -1.411 RESID 46 (V): CA 62.300 62.300 63.358 -1.058 RESID 46 (V): CB 31.521 31.521 30.381 1.141 RESID 46 (V): H 7.489 7.489 8.162 -0.673 RESID 47 (S): N 117.185 117.185 116.448 0.737 RESID 47 (S): HA 4.401 4.401 4.543 -0.142 RESID 47 (S): C 172.074 172.074 174.006 -1.932 RESID 47 (S): CA 58.133 58.133 58.323 -0.190 RESID 47 (S): CB 63.468 63.468 64.046 -0.578 RESID 47 (S): H 7.728 7.728 8.825 -1.097 RESID 48 (N): N 121.049 121.049 120.015 1.034 RESID 48 (N): HA 4.590 4.590 4.779 -0.189 RESID 48 (N): CA 53.600 53.600 52.268 1.332 RESID 48 (N): CB 38.641 38.641 39.956 -1.315 RESID 48 (N): H 8.228 8.228 7.713 0.515 RESID 49 (D): N 120.276 120.276 118.752 1.524 RESID 49 (D): HA 4.530 4.530 4.602 -0.072 RESID 49 (D): CA 54.202 54.202 54.522 -0.320 RESID 49 (D): CB 40.374 40.374 41.105 -0.731 RESID 49 (D): H 8.192 8.192 8.307 -0.115 RESID 50 (K): N 120.660 120.660 121.827 -1.167 RESID 50 (K): HA 4.200 4.200 4.123 0.077 RESID 50 (K): C 173.474 173.474 176.134 -2.660 RESID 50 (K): CA 56.300 56.300 56.927 -0.627 RESID 50 (K): CB 32.034 32.034 32.261 -0.227 RESID 50 (K): H 8.003 8.003 7.793 0.210 RESID 51 (R): N 121.278 121.278 123.072 -1.794 RESID 51 (R): HA 4.200 4.200 4.397 -0.197 RESID 51 (R): C 173.303 173.303 174.244 -0.941 RESID 51 (R): CA 56.283 56.283 56.527 -0.244 RESID 51 (R): CB 30.238 30.238 31.235 -0.997 RESID 51 (R): H 8.091 8.091 8.351 -0.260 RESID 52 (D): N 121.185 121.185 121.927 -0.742 RESID 52 (D): HA 4.615 4.615 4.600 0.015 RESID 52 (D): C 173.777 173.777 175.032 -1.255 RESID 52 (D): CA 53.979 53.979 54.492 -0.513 RESID 52 (D): CB 40.245 40.245 41.121 -0.876 RESID 52 (D): H 8.261 8.261 8.238 0.023 RESID 53 (V): N 121.902 121.902 118.447 3.455 RESID 53 (V): HA 3.950 3.950 3.645 0.305 RESID 53 (V): C 173.279 173.279 175.667 -2.388 RESID 53 (V): CA 63.176 63.176 63.185 -0.009 RESID 53 (V): CB 32.099 32.099 30.930 1.169 RESID 53 (V): H 7.997 7.997 8.092 -0.095 RESID 54 (K): N 123.522 123.522 120.615 2.907 RESID 54 (K): HA 4.260 4.260 4.229 0.031 RESID 54 (K): C 174.481 174.481 177.842 -3.361 RESID 54 (K): CA 56.347 56.347 58.613 -2.266 RESID 54 (K): CB 32.099 32.099 32.763 -0.664 RESID 54 (K): H 8.054 8.054 8.147 -0.093 RESID 55 (V): N 120.647 120.647 121.194 -0.547 RESID 55 (V): HA 3.947 3.947 3.672 0.275 RESID 55 (V): C 174.955 174.955 178.176 -3.221 RESID 55 (V): CA 64.600 64.600 66.042 -1.442 RESID 55 (V): CB 31.877 31.877 30.826 1.050 RESID 55 (V): H 8.225 8.225 8.195 0.030 RESID 56 (S): N 117.785 117.785 114.377 3.408 RESID 56 (S): HA 4.390 4.390 4.233 0.157 RESID 56 (S): C 172.300 172.300 177.421 -5.121 RESID 56 (S): CA 60.000 60.000 62.322 -2.322 RESID 56 (S): CB 62.879 62.879 62.713 0.166 RESID 56 (S): H 8.260 8.260 8.388 -0.128 RESID 57 (L): N 123.318 123.318 121.858 1.460 RESID 57 (L): HA 4.090 4.090 4.136 -0.046 RESID 57 (L): C 175.932 175.932 178.757 -2.825 RESID 57 (L): CA 57.502 57.502 57.975 -0.473 RESID 57 (L): CB 41.721 41.721 41.935 -0.214 RESID 57 (L): H 8.091 8.091 7.984 0.107 RESID 58 (F): N 118.020 118.020 118.704 -0.684 RESID 58 (F): HA 4.330 4.330 4.331 -0.001 RESID 58 (F): C 174.912 174.912 177.443 -2.531 RESID 58 (F): CA 60.600 60.600 61.838 -1.238 RESID 58 (F): CB 38.552 38.552 38.936 -0.384 RESID 58 (F): H 8.066 8.066 7.769 0.297 RESID 59 (T): N 115.324 115.324 115.183 0.141 RESID 59 (T): HA 4.310 4.310 4.204 0.106 RESID 59 (T): C 173.380 173.380 176.728 -3.348 RESID 59 (T): CA 66.313 66.313 65.603 0.710 RESID 59 (T): CB 67.700 67.700 68.293 -0.593 RESID 59 (T): H 8.287 8.287 8.408 -0.121 RESID 60 (A): N 123.621 123.621 124.624 -1.003 RESID 60 (A): HA 4.280 4.280 4.200 0.080 RESID 60 (A): C 176.978 176.978 179.387 -2.409 RESID 60 (A): CA 55.100 55.100 54.952 0.148 RESID 60 (A): CB 17.728 17.728 18.012 -0.284 RESID 60 (A): H 7.983 7.983 8.460 -0.477 RESID 61 (F): N 118.520 118.520 120.458 -1.938 RESID 61 (F): HA 4.260 4.260 4.127 0.133 RESID 61 (F): C 175.369 175.369 176.716 -1.347 RESID 61 (F): CA 60.179 60.179 61.379 -1.200 RESID 61 (F): CB 38.706 38.706 39.287 -0.581 RESID 61 (F): H 8.007 8.007 8.363 -0.356 RESID 62 (F): N 122.314 122.314 119.647 2.667 RESID 62 (F): HA 4.000 4.000 4.267 -0.267 RESID 62 (F): C 174.697 174.697 177.722 -3.025 RESID 62 (F): CA 60.517 60.517 61.333 -0.816 RESID 62 (F): CB 38.770 38.770 39.019 -0.249 RESID 62 (F): H 8.546 8.546 8.428 0.118 RESID 63 (L): N 119.399 119.399 120.515 -1.116 RESID 63 (L): HA 3.870 3.870 3.926 -0.056 RESID 63 (L): C 175.774 175.774 178.234 -2.460 RESID 63 (L): CA 56.925 56.925 58.316 -1.391 RESID 63 (L): CB 41.207 41.207 41.806 -0.599 RESID 63 (L): H 8.396 8.396 8.554 -0.158 RESID 64 (A): N 120.221 120.221 121.231 -1.010 RESID 64 (A): HA 3.960 3.960 3.812 0.148 RESID 64 (A): C 177.267 177.267 179.422 -2.155 RESID 64 (A): CA 54.600 54.600 55.240 -0.641 RESID 64 (A): CB 17.784 17.784 17.919 -0.135 RESID 64 (A): H 8.025 8.025 8.155 -0.130 RESID 65 (T): N 113.648 113.648 113.913 -0.265 RESID 65 (T): HA 3.980 3.980 3.896 0.084 RESID 65 (T): CA 66.291 66.291 65.961 0.330 RESID 65 (T): CB 67.914 67.914 68.551 -0.637 RESID 65 (T): H 7.717 7.717 7.883 -0.166 RESID 66 (I): N 120.291 120.291 119.917 0.374 RESID 66 (I): HA 3.740 3.740 3.918 -0.178 RESID 66 (I): C 174.951 174.951 177.446 -2.495 RESID 66 (I): CA 64.880 64.880 63.408 1.472 RESID 66 (I): CB 37.166 37.166 37.997 -0.831 RESID 66 (I): H 7.738 7.738 7.809 -0.071 RESID 67 (M): N 117.618 117.618 114.499 3.119 RESID 67 (M): HA 4.220 4.220 4.646 -0.426 RESID 67 (M): C 175.142 175.142 176.662 -1.520 RESID 67 (M): CA 56.723 56.723 56.620 0.103 RESID 67 (M): CB 31.951 31.951 34.119 -2.168 RESID 67 (M): H 7.823 7.823 8.072 -0.249 RESID 68 (G): N 107.110 107.110 107.036 0.074 RESID 68 (G): C 172.260 172.260 172.354 -0.094 RESID 68 (G): CA 45.800 45.800 45.429 0.371 RESID 68 (G): H 7.937 7.937 8.294 -0.357 RESID 69 (V): N 120.431 120.431 119.899 0.532 RESID 69 (V): HA 4.220 4.220 3.931 0.289 RESID 69 (V): CA 63.900 63.900 62.250 1.650 RESID 69 (V): CB 31.506 31.506 31.348 0.158 RESID 69 (V): H 7.697 7.697 7.689 0.008 RESID 70 (R): N 121.420 121.420 121.053 0.367 RESID 70 (R): HA 3.810 3.810 4.009 -0.199 RESID 70 (R): CA 56.400 56.400 56.729 -0.329 RESID 70 (R): CB 30.097 30.097 29.705 0.392 RESID 70 (R): H 7.889 7.889 8.106 -0.217 RESID 71 (F): N 119.949 119.949 122.547 -2.598 RESID 71 (F): HA 4.510 4.510 4.363 0.147 RESID 71 (F): CA 58.600 58.600 58.580 0.020 RESID 71 (F): CB 39.145 39.145 39.318 -0.173 RESID 71 (F): H 8.101 8.101 8.254 -0.153 RESID 72 (K): N 122.193 122.193 118.972 3.221 RESID 72 (K): CA 56.800 56.800 57.212 -0.412 RESID 72 (K): CB 32.322 32.322 31.476 0.846 RESID 72 (K): H 8.090 8.090 8.547 -0.457 RESID 73 (R): N 119.650 119.650 120.009 -0.359 RESID 73 (R): CA 56.089 56.089 55.769 0.320 RESID 73 (R): CB 30.171 30.171 30.869 -0.698 RESID 73 (R): H 8.052 8.052 8.316 -0.264 RESID 74 (S): N 115.734 115.734 117.375 -1.641 RESID 74 (S): CA 58.355 58.355 57.758 0.598 RESID 74 (S): CB 63.404 63.404 64.863 -1.459 RESID 74 (S): H 7.912 7.912 7.789 0.123 RESID 75 (K): N 122.370 122.370 119.077 3.293 RESID 75 (K): CA 56.135 56.135 56.126 0.009 RESID 75 (K): CB 32.175 32.175 34.088 -1.913 RESID 75 (K): H 8.067 8.067 8.325 -0.258 RESID 77 (I): N 119.592 119.592 120.659 -1.067 RESID 77 (I): HA 3.810 3.810 4.203 -0.393 RESID 77 (I): CA 64.900 64.900 62.111 2.789 RESID 77 (I): CB 39.145 39.145 38.325 0.820 RESID 77 (I): H 7.837 7.837 7.806 0.031 RESID 78 (M): N 121.645 121.645 120.689 0.956 RESID 78 (M): CA 52.982 52.982 56.772 -3.790 RESID 78 (M): CB 32.173 32.173 31.119 1.054 RESID 78 (M): H 7.950 7.950 8.113 -0.163 RESID 79 (P): HA 4.140 4.140 4.551 -0.411 RESID 79 (P): C 173.921 173.921 178.101 -4.180 RESID 79 (P): CA 62.800 62.800 65.428 -2.628 RESID 79 (P): CB 31.136 31.136 31.765 -0.629 RESID 80 (A): N 124.431 124.431 121.636 2.795 RESID 80 (A): HA 4.400 4.400 4.159 0.241 RESID 80 (A): C 176.234 176.234 179.884 -3.650 RESID 80 (A): CA 53.300 53.300 54.784 -1.484 RESID 80 (A): CB 18.498 18.498 18.202 0.296 RESID 80 (A): H 8.320 8.320 8.405 -0.085 RESID 81 (G): N 106.834 106.834 107.109 -0.275 RESID 81 (G): C 172.398 172.398 176.432 -4.034 RESID 81 (G): CA 45.600 45.600 47.030 -1.430 RESID 81 (G): H 8.458 8.458 8.625 -0.167 RESID 82 (L): N 121.043 121.043 121.946 -0.903 RESID 82 (L): HA 4.200 4.200 3.946 0.254 RESID 82 (L): C 174.783 174.783 178.784 -4.001 RESID 82 (L): CA 56.300 56.300 57.485 -1.185 RESID 82 (L): CB 42.106 42.106 41.928 0.178 RESID 82 (L): H 7.687 7.687 7.469 0.218 RESID 83 (V): N 114.737 114.737 118.522 -3.785 RESID 83 (V): HA 3.980 3.980 3.568 0.412 RESID 83 (V): C 173.634 173.634 177.832 -4.198 RESID 83 (V): CA 62.400 62.400 66.134 -3.734 RESID 83 (V): CB 31.585 31.585 31.200 0.385 RESID 83 (V): H 7.602 7.602 7.857 -0.255 RESID 84 (A): N 124.320 124.320 121.535 2.785 RESID 84 (A): HA 4.150 4.150 4.171 -0.021 RESID 84 (A): C 175.746 175.746 179.746 -4.000 RESID 84 (A): CA 53.300 53.300 55.159 -1.859 RESID 84 (A): CB 18.241 18.241 18.072 0.169 RESID 84 (A): H 7.891 7.891 8.235 -0.344 RESID 85 (G): N 106.807 106.807 108.180 -1.373 RESID 85 (G): C 171.752 171.752 176.091 -4.339 RESID 85 (G): CA 45.249 45.249 46.847 -1.598 RESID 85 (G): H 8.204 8.204 8.107 0.097 RESID 86 (L): N 121.266 121.266 122.082 -0.816 RESID 86 (L): HA 4.380 4.380 3.921 0.459 RESID 86 (L): C 173.702 173.702 179.242 -5.540 RESID 86 (L): CA 55.000 55.000 58.408 -3.409 RESID 86 (L): CB 42.298 42.298 41.622 0.676 RESID 86 (L): H 7.718 7.718 8.524 -0.806 RESID 87 (S): N 115.658 115.658 115.487 0.171 RESID 87 (S): HA 4.370 4.370 4.152 0.218 RESID 87 (S): C 172.479 172.479 176.677 -4.198 RESID 87 (S): CA 57.200 57.200 62.021 -4.821 RESID 87 (S): CB 64.174 64.174 63.227 0.947 RESID 87 (S): H 7.659 7.659 8.107 -0.448 RESID 88 (L): N 123.720 123.720 122.917 0.803 RESID 88 (L): HA 4.600 4.600 4.006 0.594 RESID 88 (L): C 175.932 175.932 178.939 -3.007 RESID 88 (L): CA 57.600 57.600 58.025 -0.425 RESID 88 (L): CB 41.400 41.400 41.334 0.066 RESID 88 (L): H 8.733 8.733 8.090 0.643 RESID 89 (M): N 116.684 116.684 117.666 -0.982 RESID 89 (M): HA 4.280 4.280 3.965 0.315 RESID 89 (M): C 175.789 175.789 178.706 -2.917 RESID 89 (M): CA 56.915 56.915 59.530 -2.615 RESID 89 (M): CB 31.007 31.007 32.483 -1.476 RESID 89 (M): H 8.342 8.342 8.072 0.270 RESID 90 (M): N 119.182 119.182 120.320 -1.138 RESID 90 (M): HA 4.110 4.110 4.028 0.082 RESID 90 (M): C 175.588 175.588 178.567 -2.979 RESID 90 (M): CA 57.951 57.951 59.309 -1.358 RESID 90 (M): CB 32.226 32.226 32.620 -0.394 RESID 90 (M): H 7.720 7.720 8.104 -0.384 RESID 91 (I): N 119.077 119.077 119.529 -0.452 RESID 91 (I): HA 4.110 4.110 3.685 0.425 RESID 91 (I): C 174.634 174.634 178.337 -3.703 RESID 91 (I): CA 64.100 64.100 63.960 0.140 RESID 91 (I): CB 37.143 37.143 36.467 0.676 RESID 91 (I): H 7.662 7.662 8.170 -0.508 RESID 92 (L): N 119.646 119.646 119.439 0.207 RESID 92 (L): HA 4.530 4.530 3.905 0.625 RESID 92 (L): C 175.430 175.430 179.314 -3.884 RESID 92 (L): CA 57.800 57.800 58.464 -0.664 RESID 92 (L): CB 40.758 40.758 41.816 -1.058 RESID 92 (L): H 8.142 8.142 8.226 -0.084 RESID 93 (R): N 116.394 116.394 118.888 -2.494 RESID 93 (R): HA 4.140 4.140 4.083 0.057 RESID 93 (R): C 175.961 175.961 178.591 -2.630 RESID 93 (R): CA 59.100 59.100 59.068 0.032 RESID 93 (R): CB 29.404 29.404 30.031 -0.627 RESID 93 (R): H 7.893 7.893 7.920 -0.027 RESID 94 (L): N 119.114 119.114 121.403 -2.289 RESID 94 (L): HA 4.110 4.110 3.965 0.145 RESID 94 (L): C 175.889 175.889 178.752 -2.863 RESID 94 (L): CA 57.300 57.300 58.614 -1.314 RESID 94 (L): CB 41.296 41.296 41.811 -0.515 RESID 94 (L): H 7.622 7.622 8.063 -0.441 RESID 95 (V): N 117.704 117.704 118.621 -0.917 RESID 95 (V): HA 3.530 3.530 3.541 -0.011 RESID 95 (V): C 175.042 175.042 178.169 -3.127 RESID 95 (V): CA 66.419 66.419 66.833 -0.414 RESID 95 (V): CB 31.357 31.357 31.478 -0.121 RESID 95 (V): H 8.026 8.026 7.576 0.450 RESID 96 (L): N 117.185 117.185 119.574 -2.389 RESID 96 (L): HA 3.980 3.980 3.915 0.065 RESID 96 (L): C 176.579 176.579 178.614 -2.035 RESID 96 (L): CA 56.800 56.800 58.195 -1.395 RESID 96 (L): CB 40.951 40.951 41.969 -1.018 RESID 96 (L): H 7.893 7.893 7.380 0.513 RESID 97 (L): N 118.471 118.471 119.708 -1.237 RESID 97 (L): HA 4.180 4.180 3.894 0.286 RESID 97 (L): C 175.802 175.802 178.511 -2.709 RESID 97 (L): CA 56.300 56.300 57.878 -1.578 RESID 97 (L): CB 41.592 41.592 42.014 -0.422 RESID 97 (L): H 7.545 7.545 8.304 -0.759 RESID 98 (L): N 118.162 118.162 118.824 -0.662 RESID 98 (L): HA 4.230 4.230 4.164 0.066 RESID 98 (L): C 174.174 174.174 177.850 -3.676 RESID 98 (L): CA 56.283 56.283 56.109 0.174 RESID 98 (L): CB 42.362 42.362 42.221 0.141 RESID 98 (L): H 7.688 7.688 8.025 -0.337 N HA C CA CB H RESID 3 (L): -0.976 ----- -0.203 2.623 -0.195 0.180 RESID 4 (I): 1.459 -0.830 -1.109 2.970 -2.797 -0.271 RESID 5 (G): -1.982 ----- 0.949 1.953 ----- 0.283 RESID 6 (F): -2.338 -0.070 -1.902 0.746 -1.108 -0.341 RESID 7 (G): -0.332 ----- -4.233 -0.501 ----- 0.083 RESID 8 (Y): -1.383 0.011 -3.400 -0.035 -0.418 0.294 RESID 9 (A): -0.233 -0.005 -0.898 -0.271 -0.137 -0.461 RESID 10 (A): 0.392 -0.296 -3.512 -0.034 -0.854 0.306 RESID 11 (L): -1.836 -0.192 -1.997 -0.285 -0.640 0.088 RESID 12 (V): 0.071 0.179 -1.451 -1.840 -0.036 -0.167 RESID 13 (T): 1.174 0.739 -2.554 -1.559 -0.959 -0.239 RESID 14 (F): 0.467 0.220 -3.255 -1.191 0.122 0.341 RESID 15 (G): -0.260 ----- -3.273 -0.563 ----- -0.130 RESID 16 (S): -2.828 0.252 ----- -1.859 -0.070 -0.126 RESID 17 (I): -1.012 0.140 -4.984 -1.913 0.255 -0.427 RESID 18 (F): -3.003 0.163 -3.309 -1.758 -0.157 -0.753 RESID 19 (G): 2.047 ----- -2.249 -0.571 ----- -0.046 RESID 20 (Y): 1.600 -0.018 -0.586 -0.819 -0.609 -0.037 RESID 21 (K): 5.243 0.156 -2.591 -0.921 -1.466 -0.194 RESID 22 (R): 2.348 ----- -1.375 -0.790 -1.786 -0.161 RESID 23 (R): 1.397 -0.307 -0.329 -0.753 -1.036 -0.123 RESID 24 (G): -3.144 ----- -2.046 -0.658 ----- -0.287 RESID 25 (G): -0.504 ----- -2.569 -0.149 ----- 0.108 RESID 26 (V): -0.449 -0.283 1.929 3.271 -2.163 0.391 RESID 27 (P): ----- ----- -0.110 -0.527 ----- ----- RESID 28 (S): 0.682 0.125 ----- -0.348 ----- -0.477 RESID 29 (L): 0.868 0.099 -2.525 -0.293 0.769 0.148 RESID 30 (I): -1.465 0.583 -1.673 -1.310 0.074 -0.432 RESID 31 (A): 0.497 0.042 -2.966 0.580 0.166 0.378 RESID 32 (G): -2.564 ----- -2.214 -0.395 ----- -0.053 RESID 33 (L): -0.451 -0.405 -3.169 -0.656 0.591 -0.181 RESID 34 (F): 0.208 0.117 -3.806 -3.025 0.293 -0.648 RESID 35 (V): -1.138 -0.089 -1.985 -1.754 0.067 -0.154 RESID 36 (G): 1.695 ----- -2.327 -1.421 ----- -0.149 RESID 37 (C): -0.786 -0.091 -3.029 1.099 33.507 0.368 RESID 38 (L): -1.037 0.264 -2.085 -2.624 -0.360 -0.224 RESID 39 (A): 1.837 0.151 -1.714 -1.820 0.016 -0.302 RESID 40 (G): 0.097 ----- -3.473 -1.601 ----- 0.063 RESID 41 (Y): -1.354 -0.268 -4.211 -2.437 -0.306 -0.797 RESID 42 (G): 1.283 ----- -3.066 -0.747 ----- -0.192 RESID 43 (A): -1.768 0.064 -2.662 -1.492 -0.285 -0.228 RESID 44 (Y): 1.240 -0.001 -3.304 -0.955 -0.482 -0.094 RESID 45 (R): 0.085 -0.181 -1.599 -0.909 -0.765 0.106 RESID 46 (V): -1.450 0.303 -1.411 -1.058 1.141 -0.673 RESID 47 (S): 0.737 -0.142 -1.932 -0.190 -0.578 -1.097 RESID 48 (N): 1.034 -0.189 ----- 1.332 -1.315 0.515 RESID 49 (D): 1.524 -0.072 ----- -0.320 -0.731 -0.115 RESID 50 (K): -1.167 0.077 -2.660 -0.627 -0.227 0.210 RESID 51 (R): -1.794 -0.197 -0.941 -0.244 -0.997 -0.260 RESID 52 (D): -0.742 0.015 -1.255 -0.513 -0.876 0.023 RESID 53 (V): 3.455 0.305 -2.388 -0.009 1.169 -0.095 RESID 54 (K): 2.907 0.031 -3.361 -2.266 -0.664 -0.093 RESID 55 (V): -0.547 0.275 -3.221 -1.442 1.050 0.030 RESID 56 (S): 3.408 0.157 -5.121 -2.322 0.166 -0.128 RESID 57 (L): 1.460 -0.046 -2.825 -0.473 -0.214 0.107 RESID 58 (F): -0.684 -0.001 -2.531 -1.238 -0.384 0.297 RESID 59 (T): 0.141 0.106 -3.348 0.710 -0.593 -0.121 RESID 60 (A): -1.003 0.080 -2.409 0.148 -0.284 -0.477 RESID 61 (F): -1.938 0.133 -1.347 -1.200 -0.581 -0.356 RESID 62 (F): 2.667 -0.267 -3.025 -0.816 -0.249 0.118 RESID 63 (L): -1.116 -0.056 -2.460 -1.391 -0.599 -0.158 RESID 64 (A): -1.010 0.148 -2.155 -0.641 -0.135 -0.130 RESID 65 (T): -0.265 0.084 ----- 0.330 -0.637 -0.166 RESID 66 (I): 0.374 -0.178 -2.495 1.472 -0.831 -0.071 RESID 67 (M): 3.119 -0.426 -1.520 0.103 -2.168 -0.249 RESID 68 (G): 0.074 ----- -0.094 0.371 ----- -0.357 RESID 69 (V): 0.532 0.289 ----- 1.650 0.158 0.008 RESID 70 (R): 0.367 -0.199 ----- -0.329 0.392 -0.217 RESID 71 (F): -2.598 0.147 ----- 0.020 -0.173 -0.153 RESID 72 (K): 3.221 ----- ----- -0.412 0.846 -0.457 RESID 73 (R): -0.359 ----- ----- 0.320 -0.698 -0.264 RESID 74 (S): -1.641 ----- ----- 0.598 -1.459 0.123 RESID 75 (K): 3.293 ----- ----- 0.009 -1.913 -0.258 RESID 77 (I): -1.067 -0.393 ----- 2.789 0.820 0.031 RESID 78 (M): 0.956 ----- ----- -3.790 1.054 -0.163 RESID 79 (P): ----- -0.411 -4.180 -2.628 -0.629 ----- RESID 80 (A): 2.795 0.241 -3.650 -1.484 0.296 -0.085 RESID 81 (G): -0.275 ----- -4.034 -1.430 ----- -0.167 RESID 82 (L): -0.903 0.254 -4.001 -1.185 0.178 0.218 RESID 83 (V): -3.785 0.412 -4.198 -3.734 0.385 -0.255 RESID 84 (A): 2.785 -0.021 -4.000 -1.859 0.169 -0.344 RESID 85 (G): -1.373 ----- -4.339 -1.598 ----- 0.097 RESID 86 (L): -0.816 0.459 -5.540 -3.409 0.676 -0.806 RESID 87 (S): 0.171 0.218 -4.198 -4.821 0.947 -0.448 RESID 88 (L): 0.803 0.594 -3.007 -0.425 0.066 0.643 RESID 89 (M): -0.982 0.315 -2.917 -2.615 -1.476 0.270 RESID 90 (M): -1.138 0.082 -2.979 -1.358 -0.394 -0.384 RESID 91 (I): -0.452 0.425 -3.703 0.140 0.676 -0.508 RESID 92 (L): 0.207 0.625 -3.884 -0.664 -1.058 -0.084 RESID 93 (R): -2.494 0.057 -2.630 0.032 -0.627 -0.027 RESID 94 (L): -2.289 0.145 -2.863 -1.314 -0.515 -0.441 RESID 95 (V): -0.917 -0.011 -3.127 -0.414 -0.121 0.450 RESID 96 (L): -2.389 0.065 -2.035 -1.395 -1.018 0.513 RESID 97 (L): -1.237 0.286 -2.709 -1.578 -0.422 -0.759 RESID 98 (L): -0.662 0.066 -3.676 0.174 0.141 -0.337 DATA CS_STAT_INFO N RMS: 1.722 ppm Count: 94 Average Difference: 0.087 +/- 1.729 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 100 Average Difference: -0.047 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 2.896 ppm Count: 81 Average Difference: 2.581 +/- 1.321 ppm DATA CS_STAT_INFO CA RMS: 1.548 ppm Count: 96 Average Difference: 0.679 +/- 1.399 ppm DATA CS_STAT_INFO CB RMS: 3.830 ppm Count: 81 Average Difference: -0.052 +/- 3.854 ppm DATA CS_STAT_INFO HN RMS: 0.342 ppm Count: 94 Average Difference: 0.128 +/- 0.319 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 122.053 -1.517 RESID 2 (D): CA 55.918 55.918 54.444 1.474 RESID 2 (D): CB 37.959 37.959 41.478 -3.519 RESID 2 (D): H 7.863 7.863 8.247 -0.384 RESID 3 (L): N 121.414 121.414 122.682 -1.268 RESID 3 (L): C 176.162 176.162 176.139 0.023 RESID 3 (L): CA 57.600 57.600 55.373 2.227 RESID 3 (L): CB 41.657 41.657 42.835 -1.178 RESID 3 (L): H 8.285 8.285 8.031 0.254 RESID 4 (I): N 118.854 118.854 118.194 0.660 RESID 4 (I): HA 3.740 3.740 4.210 -0.470 RESID 4 (I): C 175.228 175.228 174.700 0.528 RESID 4 (I): CA 64.500 64.500 61.358 3.142 RESID 4 (I): CB 37.102 37.102 39.141 -2.039 RESID 4 (I): H 8.031 8.031 7.698 0.333 RESID 5 (G): N 107.478 107.478 107.935 -0.457 RESID 5 (G): C 174.424 174.424 173.505 0.919 RESID 5 (G): CA 47.059 47.059 44.972 2.087 RESID 5 (G): H 8.148 8.148 7.759 0.389 RESID 6 (F): N 122.774 122.774 121.271 1.503 RESID 6 (F): HA 4.480 4.480 4.574 -0.094 RESID 6 (F): C 175.113 175.113 177.258 -2.145 RESID 6 (F): CA 60.017 60.017 59.598 0.419 RESID 6 (F): CB 38.774 38.774 39.734 -0.960 RESID 6 (F): H 8.194 8.194 8.770 -0.576 RESID 7 (G): N 107.938 107.938 108.144 -0.206 RESID 7 (G): C 171.838 171.838 175.901 -4.063 RESID 7 (G): CA 47.100 47.100 47.621 -0.521 RESID 7 (G): H 8.697 8.697 8.568 0.129 RESID 8 (Y): N 121.785 121.785 122.319 -0.534 RESID 8 (Y): HA 4.150 4.150 4.135 0.015 RESID 8 (Y): C 174.180 174.180 178.046 -3.866 RESID 8 (Y): CA 61.300 61.300 61.122 0.178 RESID 8 (Y): CB 37.959 37.959 37.978 -0.019 RESID 8 (Y): H 8.710 8.710 8.298 0.412 RESID 9 (A): N 120.233 120.233 120.486 -0.253 RESID 9 (A): HA 3.950 3.950 3.926 0.024 RESID 9 (A): C 178.059 178.059 179.014 -0.955 RESID 9 (A): CA 54.872 54.872 55.098 -0.226 RESID 9 (A): CB 17.562 17.562 17.721 -0.159 RESID 9 (A): H 7.843 7.843 8.264 -0.421 RESID 10 (A): N 121.797 121.797 121.409 0.388 RESID 10 (A): HA 3.950 3.950 4.223 -0.273 RESID 10 (A): C 176.191 176.191 179.636 -3.445 RESID 10 (A): CA 54.600 54.600 54.567 0.033 RESID 10 (A): CB 17.562 17.562 18.267 -0.705 RESID 10 (A): H 8.212 8.212 7.825 0.387 RESID 11 (L): N 119.442 119.442 120.686 -1.244 RESID 11 (L): HA 3.937 3.937 4.012 -0.075 RESID 11 (L): C 176.694 176.694 178.862 -2.168 RESID 11 (L): CA 57.800 57.800 58.467 -0.667 RESID 11 (L): CB 41.222 41.222 42.095 -0.873 RESID 11 (L): H 8.065 8.065 7.956 0.109 RESID 12 (V): N 118.323 118.323 118.598 -0.275 RESID 12 (V): HA 3.640 3.640 3.531 0.109 RESID 12 (V): C 176.536 176.536 177.997 -1.461 RESID 12 (V): CA 65.400 65.400 67.584 -2.183 RESID 12 (V): CB 31.135 31.135 31.480 -0.344 RESID 12 (V): H 8.051 8.051 8.344 -0.293 RESID 13 (T): N 118.298 118.298 117.152 1.146 RESID 13 (T): HA 4.660 4.660 3.914 0.746 RESID 13 (T): C 173.734 173.734 176.311 -2.577 RESID 13 (T): CA 66.300 66.300 67.518 -1.218 RESID 13 (T): CB 67.775 67.775 68.849 -1.074 RESID 13 (T): H 7.944 7.944 8.047 -0.103 RESID 14 (F): N 121.328 121.328 121.698 -0.370 RESID 14 (F): HA 4.340 4.340 4.032 0.308 RESID 14 (F): C 174.783 174.783 177.730 -2.947 RESID 14 (F): CA 60.500 60.500 61.339 -0.839 RESID 14 (F): CB 38.626 38.626 38.618 0.007 RESID 14 (F): H 8.567 8.567 8.404 0.163 RESID 15 (G): N 106.871 106.871 106.279 0.592 RESID 15 (G): C 172.858 172.858 176.015 -3.157 RESID 15 (G): CA 46.900 46.900 47.339 -0.439 RESID 15 (G): H 8.475 8.475 8.434 0.041 RESID 16 (S): N 116.214 116.214 118.964 -2.750 RESID 16 (S): HA 4.280 4.280 4.046 0.234 RESID 16 (S): CA 60.300 60.300 62.084 -1.784 RESID 16 (S): CB 62.879 62.879 62.990 -0.111 RESID 16 (S): H 7.963 7.963 8.079 -0.116 RESID 17 (I): N 121.024 121.024 121.621 -0.597 RESID 17 (I): HA 3.946 3.946 3.801 0.145 RESID 17 (I): C 173.935 173.935 178.377 -4.442 RESID 17 (I): CA 63.100 63.100 65.087 -1.987 RESID 17 (I): CB 38.107 38.107 37.957 0.150 RESID 17 (I): H 7.676 7.676 8.455 -0.779 RESID 18 (F): N 117.142 117.142 118.214 -1.072 RESID 18 (F): HA 4.430 4.430 4.123 0.307 RESID 18 (F): C 173.504 173.504 177.303 -3.799 RESID 18 (F): CA 58.500 58.500 60.377 -1.877 RESID 18 (F): CB 38.774 38.774 38.432 0.341 RESID 18 (F): H 7.703 7.703 8.376 -0.673 RESID 19 (G): N 107.303 107.303 105.309 1.994 RESID 19 (G): C 171.593 171.593 174.321 -2.728 RESID 19 (G): CA 45.600 45.600 46.473 -0.873 RESID 19 (G): H 7.722 7.722 7.721 0.001 RESID 20 (Y): N 119.862 119.862 117.734 2.128 RESID 20 (Y): HA 4.392 4.392 4.425 -0.033 RESID 20 (Y): C 173.174 173.174 174.247 -1.073 RESID 20 (Y): CA 58.500 58.500 59.268 -0.768 RESID 20 (Y): CB 38.404 38.404 40.630 -2.226 RESID 20 (Y): H 7.880 7.880 8.064 -0.184 RESID 21 (K): N 122.335 122.335 119.219 3.116 RESID 21 (K): HA 4.390 4.390 4.541 -0.151 RESID 21 (K): C 173.547 173.547 174.436 -0.889 RESID 21 (K): CA 55.800 55.800 56.512 -0.712 RESID 21 (K): CB 32.396 32.396 34.434 -2.038 RESID 21 (K): H 7.934 7.934 8.081 -0.147 RESID 22 (R): N 120.612 120.612 121.264 -0.652 RESID 22 (R): C 173.547 173.547 174.735 -1.188 RESID 22 (R): CA 55.834 55.834 56.641 -0.807 RESID 22 (R): CB 30.101 30.101 30.048 0.053 RESID 22 (R): H 7.905 7.905 8.740 -0.835 RESID 23 (R): N 121.748 121.748 120.539 1.209 RESID 23 (R): HA 4.310 4.310 4.445 -0.135 RESID 23 (R): C 173.863 173.863 175.587 -1.724 RESID 23 (R): CA 55.800 55.800 56.102 -0.302 RESID 23 (R): CB 30.245 30.245 31.352 -1.107 RESID 23 (R): H 8.175 8.175 8.169 0.006 RESID 24 (G): N 109.528 109.528 109.713 -0.185 RESID 24 (G): C 171.752 171.752 174.049 -2.297 RESID 24 (G): CA 44.900 44.900 44.990 -0.090 RESID 24 (G): H 8.264 8.264 8.132 0.132 RESID 25 (G): N 108.563 108.563 110.147 -1.584 RESID 25 (G): C 171.701 171.701 174.932 -3.231 RESID 25 (G): CA 44.600 44.600 45.754 -1.154 RESID 25 (G): H 8.208 8.208 8.874 -0.666 RESID 26 (V): N 121.164 121.164 123.250 -2.086 RESID 26 (V): HA 4.010 4.010 4.470 -0.460 RESID 26 (V): C 175.888 175.888 173.827 2.061 RESID 26 (V): CA 63.900 63.900 59.056 4.843 RESID 26 (V): CB 30.690 30.690 34.159 -3.469 RESID 26 (V): H 8.485 8.485 7.882 0.603 RESID 27 (P): C 177.660 177.660 175.643 2.017 RESID 27 (P): CA 61.847 61.847 63.067 -1.220 RESID 28 (S): N 116.023 116.023 118.293 -2.270 RESID 28 (S): HA 4.280 4.280 4.326 -0.046 RESID 28 (S): CA 61.100 61.100 58.311 2.789 RESID 28 (S): H 7.948 7.948 8.114 -0.166 RESID 29 (L): N 124.029 124.029 122.903 1.126 RESID 29 (L): HA 4.170 4.170 3.995 0.175 RESID 29 (L): C 176.132 176.132 178.506 -2.374 RESID 29 (L): CA 57.500 57.500 58.056 -0.555 RESID 29 (L): CB 42.038 42.038 41.310 0.728 RESID 29 (L): H 8.201 8.201 8.154 0.047 RESID 30 (I): N 117.098 117.098 119.031 -1.933 RESID 30 (I): HA 4.370 4.370 3.709 0.661 RESID 30 (I): C 176.478 176.478 178.143 -1.665 RESID 30 (I): CA 63.079 63.079 63.993 -0.914 RESID 30 (I): CB 36.973 36.973 35.971 1.002 RESID 30 (I): H 7.662 7.662 7.969 -0.307 RESID 31 (A): N 122.447 122.447 121.538 0.909 RESID 31 (A): HA 4.034 4.034 4.017 0.017 RESID 31 (A): C 177.067 177.067 179.740 -2.673 RESID 31 (A): CA 55.962 55.962 55.358 0.604 RESID 31 (A): CB 17.856 17.856 17.820 0.036 RESID 31 (A): H 8.096 8.096 7.970 0.126 RESID 32 (G): N 104.056 104.056 106.768 -2.712 RESID 32 (G): C 174.251 174.251 176.470 -2.219 RESID 32 (G): CA 46.500 46.500 46.858 -0.357 RESID 32 (G): H 8.123 8.123 7.565 0.558 RESID 33 (L): N 123.250 123.250 123.385 -0.135 RESID 33 (L): HA 3.857 3.857 4.234 -0.377 RESID 33 (L): C 176.033 176.033 178.800 -2.767 RESID 33 (L): CA 56.668 56.668 58.078 -1.410 RESID 33 (L): CB 41.721 41.721 42.127 -0.406 RESID 33 (L): H 7.914 7.914 8.137 -0.223 RESID 34 (F): N 119.757 119.757 119.388 0.369 RESID 34 (F): HA 4.200 4.200 4.175 0.025 RESID 34 (F): C 174.374 174.374 178.046 -3.672 RESID 34 (F): CA 59.876 59.876 62.786 -2.910 RESID 34 (F): CB 38.834 38.834 38.691 0.143 RESID 34 (F): H 8.287 8.287 8.703 -0.416 RESID 35 (V): N 117.791 117.791 119.503 -1.712 RESID 35 (V): HA 3.610 3.610 3.835 -0.225 RESID 35 (V): C 176.205 176.205 178.228 -2.023 RESID 35 (V): CA 64.559 64.559 65.959 -1.400 RESID 35 (V): CB 31.432 31.432 31.473 -0.041 RESID 35 (V): H 8.235 8.235 8.404 -0.169 RESID 36 (G): N 108.551 108.551 107.645 0.906 RESID 36 (G): C 173.749 173.749 175.746 -1.997 RESID 36 (G): CA 46.083 46.083 47.584 -1.501 RESID 36 (G): H 8.178 8.178 8.261 -0.083 RESID 37 (C): N 121.173 121.173 121.102 0.071 RESID 37 (C): HA 4.180 4.180 3.995 0.185 RESID 37 (C): C 173.710 173.710 176.732 -3.022 RESID 37 (C): CA 63.000 63.000 65.033 -2.033 RESID 37 (C): CB 60.283 60.283 27.676 32.607 RESID 37 (C): H 8.253 8.253 8.301 -0.048 RESID 38 (L): N 120.283 120.283 120.504 -0.221 RESID 38 (L): HA 4.060 4.060 3.797 0.263 RESID 38 (L): C 176.679 176.679 178.166 -1.487 RESID 38 (L): CA 56.027 56.027 58.353 -2.326 RESID 38 (L): CB 41.464 41.464 42.020 -0.556 RESID 38 (L): H 7.965 7.965 7.924 0.041 RESID 39 (A): N 122.249 122.249 119.842 2.407 RESID 39 (A): HA 4.142 4.142 4.016 0.126 RESID 39 (A): C 177.915 177.915 179.897 -1.982 RESID 39 (A): CA 53.717 53.717 55.360 -1.643 RESID 39 (A): CB 17.985 17.985 18.014 -0.028 RESID 39 (A): H 8.066 8.066 8.134 -0.068 RESID 40 (G): N 107.377 107.377 107.189 0.188 RESID 40 (G): C 172.527 172.527 176.009 -3.482 RESID 40 (G): CA 45.450 45.450 47.083 -1.633 RESID 40 (G): H 8.172 8.172 8.249 -0.077 RESID 41 (Y): N 122.409 122.409 122.916 -0.507 RESID 41 (Y): HA 3.799 3.799 3.989 -0.190 RESID 41 (Y): C 174.208 174.208 178.489 -4.281 RESID 41 (Y): CA 59.245 59.245 61.705 -2.460 RESID 41 (Y): CB 37.936 37.936 38.151 -0.215 RESID 41 (Y): H 7.800 7.800 8.486 -0.686 RESID 42 (G): N 106.935 106.935 105.876 1.059 RESID 42 (G): C 172.642 172.642 175.681 -3.039 RESID 42 (G): CA 46.265 46.265 47.080 -0.815 RESID 42 (G): H 8.199 8.199 8.236 -0.037 RESID 43 (A): N 123.018 123.018 125.205 -2.187 RESID 43 (A): HA 4.150 4.150 4.027 0.123 RESID 43 (A): C 176.398 176.398 178.913 -2.515 RESID 43 (A): CA 52.883 52.883 54.566 -1.683 RESID 43 (A): CB 18.241 18.241 18.333 -0.092 RESID 43 (A): H 7.758 7.758 8.043 -0.285 RESID 44 (Y): N 119.664 119.664 118.271 1.393 RESID 44 (Y): HA 4.318 4.318 4.413 -0.095 RESID 44 (Y): C 174.180 174.180 177.909 -3.729 RESID 44 (Y): CA 58.593 58.593 60.785 -2.192 RESID 44 (Y): CB 38.192 38.192 38.846 -0.654 RESID 44 (Y): H 7.920 7.920 8.071 -0.151 RESID 45 (R): N 119.516 119.516 119.220 0.296 RESID 45 (R): HA 3.930 3.930 4.279 -0.349 RESID 45 (R): C 174.423 174.423 177.776 -3.353 RESID 45 (R): CA 56.027 56.027 58.244 -2.217 RESID 45 (R): CB 30.173 30.173 30.752 -0.579 RESID 45 (R): H 7.956 7.956 8.091 -0.135 RESID 46 (V): N 116.437 116.437 119.393 -2.956 RESID 46 (V): HA 4.060 4.060 4.242 -0.182 RESID 46 (V): C 173.806 173.806 174.347 -0.541 RESID 46 (V): CA 62.300 62.300 61.742 0.558 RESID 46 (V): CB 31.521 31.521 30.487 1.034 RESID 46 (V): H 7.489 7.489 8.163 -0.674 RESID 47 (S): N 117.185 117.185 115.206 1.979 RESID 47 (S): HA 4.401 4.401 4.531 -0.130 RESID 47 (S): C 172.074 172.074 171.929 0.145 RESID 47 (S): CA 58.133 58.133 57.785 0.348 RESID 47 (S): CB 63.468 63.468 64.849 -1.381 RESID 47 (S): H 7.728 7.728 7.191 0.537 RESID 48 (N): N 121.049 121.049 117.536 3.513 RESID 48 (N): HA 4.590 4.590 4.698 -0.108 RESID 48 (N): CA 53.600 53.600 52.209 1.391 RESID 48 (N): CB 38.641 38.641 38.607 0.034 RESID 48 (N): H 8.228 8.228 8.273 -0.045 RESID 49 (D): N 120.276 120.276 117.146 3.130 RESID 49 (D): HA 4.530 4.530 4.380 0.150 RESID 49 (D): CA 54.202 54.202 53.687 0.515 RESID 49 (D): CB 40.374 40.374 41.531 -1.157 RESID 49 (D): H 8.192 8.192 7.404 0.788 RESID 50 (K): N 120.660 120.660 117.228 3.432 RESID 50 (K): HA 4.200 4.200 3.894 0.306 RESID 50 (K): C 173.474 173.474 174.631 -1.157 RESID 50 (K): CA 56.300 56.300 56.862 -0.562 RESID 50 (K): CB 32.034 32.034 33.009 -0.975 RESID 50 (K): H 8.003 8.003 8.248 -0.245 RESID 51 (R): N 121.278 121.278 121.443 -0.165 RESID 51 (R): HA 4.200 4.200 4.559 -0.359 RESID 51 (R): C 173.303 173.303 174.552 -1.249 RESID 51 (R): CA 56.283 56.283 55.019 1.264 RESID 51 (R): CB 30.238 30.238 32.701 -2.463 RESID 51 (R): H 8.091 8.091 8.150 -0.059 RESID 52 (D): N 121.185 121.185 120.698 0.487 RESID 52 (D): HA 4.615 4.615 4.538 0.077 RESID 52 (D): C 173.777 173.777 174.786 -1.009 RESID 52 (D): CA 53.979 53.979 55.063 -1.084 RESID 52 (D): CB 40.245 40.245 39.215 1.030 RESID 52 (D): H 8.261 8.261 8.683 -0.422 RESID 53 (V): N 121.902 121.902 119.502 2.400 RESID 53 (V): HA 3.950 3.950 4.194 -0.244 RESID 53 (V): C 173.279 173.279 176.943 -3.664 RESID 53 (V): CA 63.176 63.176 63.447 -0.272 RESID 53 (V): CB 32.099 32.099 33.401 -1.302 RESID 53 (V): H 7.997 7.997 8.252 -0.255 RESID 54 (K): N 123.522 123.522 121.082 2.440 RESID 54 (K): HA 4.260 4.260 4.293 -0.033 RESID 54 (K): C 174.481 174.481 178.880 -4.399 RESID 54 (K): CA 56.347 56.347 59.045 -2.698 RESID 54 (K): CB 32.099 32.099 32.695 -0.596 RESID 54 (K): H 8.054 8.054 8.226 -0.172 RESID 55 (V): N 120.647 120.647 118.071 2.576 RESID 55 (V): HA 3.947 3.947 3.578 0.369 RESID 55 (V): C 174.955 174.955 177.824 -2.869 RESID 55 (V): CA 64.600 64.600 66.707 -2.107 RESID 55 (V): CB 31.877 31.877 31.361 0.516 RESID 55 (V): H 8.225 8.225 8.204 0.021 RESID 56 (S): N 117.785 117.785 115.479 2.306 RESID 56 (S): HA 4.390 4.390 4.147 0.243 RESID 56 (S): C 172.300 172.300 176.470 -4.170 RESID 56 (S): CA 60.000 60.000 62.447 -2.447 RESID 56 (S): CB 62.879 62.879 62.613 0.266 RESID 56 (S): H 8.260 8.260 8.171 0.089 RESID 57 (L): N 123.318 123.318 122.316 1.002 RESID 57 (L): HA 4.090 4.090 4.116 -0.026 RESID 57 (L): C 175.932 175.932 178.180 -2.248 RESID 57 (L): CA 57.502 57.502 58.053 -0.551 RESID 57 (L): CB 41.721 41.721 42.071 -0.350 RESID 57 (L): H 8.091 8.091 7.766 0.325 RESID 58 (F): N 118.020 118.020 118.695 -0.675 RESID 58 (F): HA 4.330 4.330 4.384 -0.054 RESID 58 (F): C 174.912 174.912 177.480 -2.568 RESID 58 (F): CA 60.600 60.600 61.163 -0.563 RESID 58 (F): CB 38.552 38.552 39.169 -0.617 RESID 58 (F): H 8.066 8.066 8.528 -0.462 RESID 59 (T): N 115.324 115.324 117.353 -2.029 RESID 59 (T): HA 4.310 4.310 4.147 0.163 RESID 59 (T): C 173.380 173.380 176.438 -3.058 RESID 59 (T): CA 66.313 66.313 67.292 -0.979 RESID 59 (T): CB 67.700 67.700 68.868 -1.167 RESID 59 (T): H 8.287 8.287 8.318 -0.031 RESID 60 (A): N 123.621 123.621 125.013 -1.392 RESID 60 (A): HA 4.280 4.280 4.182 0.098 RESID 60 (A): C 176.978 176.978 179.203 -2.225 RESID 60 (A): CA 55.100 55.100 55.252 -0.152 RESID 60 (A): CB 17.728 17.728 18.058 -0.330 RESID 60 (A): H 7.983 7.983 8.332 -0.349 RESID 61 (F): N 118.520 118.520 119.563 -1.043 RESID 61 (F): HA 4.260 4.260 4.112 0.148 RESID 61 (F): C 175.369 175.369 177.379 -2.010 RESID 61 (F): CA 60.179 60.179 61.964 -1.785 RESID 61 (F): CB 38.706 38.706 39.182 -0.476 RESID 61 (F): H 8.007 8.007 8.370 -0.363 RESID 62 (F): N 122.314 122.314 119.109 3.205 RESID 62 (F): HA 4.000 4.000 4.122 -0.122 RESID 62 (F): C 174.697 174.697 177.142 -2.445 RESID 62 (F): CA 60.517 60.517 60.736 -0.219 RESID 62 (F): CB 38.770 38.770 38.670 0.100 RESID 62 (F): H 8.546 8.546 8.087 0.459 RESID 63 (L): N 119.399 119.399 121.670 -2.271 RESID 63 (L): HA 3.870 3.870 3.707 0.163 RESID 63 (L): C 175.774 175.774 178.286 -2.512 RESID 63 (L): CA 56.925 56.925 58.267 -1.343 RESID 63 (L): CB 41.207 41.207 41.581 -0.374 RESID 63 (L): H 8.396 8.396 8.173 0.223 RESID 64 (A): N 120.221 120.221 119.863 0.358 RESID 64 (A): HA 3.960 3.960 3.853 0.107 RESID 64 (A): C 177.267 177.267 179.554 -2.287 RESID 64 (A): CA 54.600 54.600 54.983 -0.383 RESID 64 (A): CB 17.784 17.784 17.855 -0.071 RESID 64 (A): H 8.025 8.025 8.118 -0.093 RESID 65 (T): N 113.648 113.648 114.771 -1.123 RESID 65 (T): HA 3.980 3.980 3.851 0.129 RESID 65 (T): CA 66.291 66.291 67.550 -1.259 RESID 65 (T): CB 67.914 67.914 68.795 -0.881 RESID 65 (T): H 7.717 7.717 7.798 -0.081 RESID 66 (I): N 120.291 120.291 119.624 0.667 RESID 66 (I): HA 3.740 3.740 3.584 0.156 RESID 66 (I): C 174.951 174.951 176.932 -1.981 RESID 66 (I): CA 64.880 64.880 63.533 1.347 RESID 66 (I): CB 37.166 37.166 37.922 -0.756 RESID 66 (I): H 7.738 7.738 7.600 0.138 RESID 67 (M): N 117.618 117.618 117.360 0.258 RESID 67 (M): HA 4.220 4.220 4.090 0.130 RESID 67 (M): C 175.142 175.142 177.064 -1.922 RESID 67 (M): CA 56.723 56.723 57.922 -1.199 RESID 67 (M): CB 31.951 31.951 33.531 -1.580 RESID 67 (M): H 7.823 7.823 7.874 -0.051 RESID 68 (G): N 107.110 107.110 105.660 1.450 RESID 68 (G): C 172.260 172.260 173.331 -1.071 RESID 68 (G): CA 45.800 45.800 44.593 1.208 RESID 68 (G): H 7.937 7.937 7.842 0.095 RESID 69 (V): N 120.431 120.431 122.701 -2.270 RESID 69 (V): HA 4.220 4.220 4.338 -0.118 RESID 69 (V): CA 63.900 63.900 59.819 4.081 RESID 69 (V): CB 31.506 31.506 33.568 -2.062 RESID 69 (V): H 7.697 7.697 7.880 -0.183 RESID 70 (R): N 121.420 121.420 126.177 -4.757 RESID 70 (R): HA 3.810 3.810 3.988 -0.178 RESID 70 (R): CA 56.400 56.400 58.382 -1.982 RESID 70 (R): CB 30.097 30.097 30.456 -0.359 RESID 70 (R): H 7.889 7.889 8.556 -0.667 RESID 71 (F): N 119.949 119.949 114.932 5.017 RESID 71 (F): HA 4.510 4.510 4.633 -0.123 RESID 71 (F): CA 58.600 58.600 55.644 2.956 RESID 71 (F): CB 39.145 39.145 39.748 -0.603 RESID 71 (F): H 8.101 8.101 7.598 0.503 RESID 72 (K): N 122.193 122.193 122.251 -0.058 RESID 72 (K): CA 56.800 56.800 57.065 -0.265 RESID 72 (K): CB 32.322 32.322 33.066 -0.745 RESID 72 (K): H 8.090 8.090 8.568 -0.478 RESID 73 (R): N 119.650 119.650 122.674 -3.024 RESID 73 (R): CA 56.089 56.089 55.983 0.106 RESID 73 (R): CB 30.171 30.171 29.544 0.627 RESID 73 (R): H 8.052 8.052 8.523 -0.471 RESID 74 (S): N 115.734 115.734 118.974 -3.240 RESID 74 (S): CA 58.355 58.355 58.465 -0.110 RESID 74 (S): CB 63.404 63.404 64.546 -1.142 RESID 74 (S): H 7.912 7.912 8.533 -0.621 RESID 75 (K): N 122.370 122.370 120.776 1.594 RESID 75 (K): CA 56.135 56.135 56.741 -0.606 RESID 75 (K): CB 32.175 32.175 33.225 -1.050 RESID 75 (K): H 8.067 8.067 8.181 -0.114 RESID 77 (I): N 119.592 119.592 115.294 4.298 RESID 77 (I): HA 3.810 3.810 3.810 -0.000 RESID 77 (I): CA 64.900 64.900 62.015 2.885 RESID 77 (I): CB 39.145 39.145 36.617 2.528 RESID 77 (I): H 7.837 7.837 8.528 -0.691 RESID 78 (M): N 121.645 121.645 123.454 -1.809 RESID 78 (M): CA 52.982 52.982 59.825 -6.843 RESID 78 (M): CB 32.173 32.173 31.226 0.947 RESID 78 (M): H 7.950 7.950 8.664 -0.714 RESID 79 (P): HA 4.140 4.140 4.577 -0.437 RESID 79 (P): C 173.921 173.921 176.096 -2.175 RESID 79 (P): CA 62.800 62.800 62.513 0.287 RESID 79 (P): CB 31.136 31.136 29.414 1.722 RESID 80 (A): N 124.431 124.431 124.771 -0.340 RESID 80 (A): HA 4.400 4.400 4.105 0.295 RESID 80 (A): C 176.234 176.234 179.218 -2.984 RESID 80 (A): CA 53.300 53.300 55.525 -2.225 RESID 80 (A): CB 18.498 18.498 18.841 -0.343 RESID 80 (A): H 8.320 8.320 8.406 -0.086 RESID 81 (G): N 106.834 106.834 107.379 -0.545 RESID 81 (G): C 172.398 172.398 175.942 -3.544 RESID 81 (G): CA 45.600 45.600 47.497 -1.897 RESID 81 (G): H 8.458 8.458 8.768 -0.310 RESID 82 (L): N 121.043 121.043 121.107 -0.064 RESID 82 (L): HA 4.200 4.200 3.942 0.258 RESID 82 (L): C 174.783 174.783 178.650 -3.867 RESID 82 (L): CA 56.300 56.300 57.950 -1.649 RESID 82 (L): CB 42.106 42.106 42.232 -0.126 RESID 82 (L): H 7.687 7.687 7.894 -0.207 RESID 83 (V): N 114.737 114.737 118.624 -3.887 RESID 83 (V): HA 3.980 3.980 3.574 0.406 RESID 83 (V): C 173.634 173.634 177.779 -4.145 RESID 83 (V): CA 62.400 62.400 66.381 -3.981 RESID 83 (V): CB 31.585 31.585 31.178 0.407 RESID 83 (V): H 7.602 7.602 7.768 -0.166 RESID 84 (A): N 124.320 124.320 121.661 2.659 RESID 84 (A): HA 4.150 4.150 4.154 -0.004 RESID 84 (A): C 175.746 175.746 179.889 -4.143 RESID 84 (A): CA 53.300 53.300 55.201 -1.901 RESID 84 (A): CB 18.241 18.241 17.968 0.273 RESID 84 (A): H 7.891 7.891 8.391 -0.500 RESID 85 (G): N 106.807 106.807 108.259 -1.452 RESID 85 (G): C 171.752 171.752 176.004 -4.252 RESID 85 (G): CA 45.249 45.249 46.806 -1.557 RESID 85 (G): H 8.204 8.204 8.077 0.127 RESID 86 (L): N 121.266 121.266 122.123 -0.857 RESID 86 (L): HA 4.380 4.380 3.878 0.502 RESID 86 (L): C 173.702 173.702 179.113 -5.411 RESID 86 (L): CA 55.000 55.000 58.392 -3.392 RESID 86 (L): CB 42.298 42.298 41.593 0.706 RESID 86 (L): H 7.718 7.718 8.349 -0.631 RESID 87 (S): N 115.658 115.658 114.875 0.783 RESID 87 (S): HA 4.370 4.370 4.188 0.182 RESID 87 (S): C 172.479 172.479 176.776 -4.297 RESID 87 (S): CA 57.200 57.200 61.704 -4.504 RESID 87 (S): CB 64.174 64.174 62.865 1.309 RESID 87 (S): H 7.659 7.659 8.045 -0.386 RESID 88 (L): N 123.720 123.720 122.549 1.171 RESID 88 (L): HA 4.600 4.600 3.896 0.704 RESID 88 (L): C 175.932 175.932 178.667 -2.735 RESID 88 (L): CA 57.600 57.600 58.193 -0.593 RESID 88 (L): CB 41.400 41.400 42.053 -0.653 RESID 88 (L): H 8.733 8.733 7.973 0.760 RESID 89 (M): N 116.684 116.684 118.455 -1.771 RESID 89 (M): HA 4.280 4.280 3.966 0.314 RESID 89 (M): C 175.789 175.789 178.405 -2.616 RESID 89 (M): CA 56.915 56.915 59.276 -2.361 RESID 89 (M): CB 31.007 31.007 32.551 -1.544 RESID 89 (M): H 8.342 8.342 8.301 0.041 RESID 90 (M): N 119.182 119.182 120.022 -0.840 RESID 90 (M): HA 4.110 4.110 3.971 0.139 RESID 90 (M): C 175.588 175.588 178.429 -2.841 RESID 90 (M): CA 57.951 57.951 59.301 -1.350 RESID 90 (M): CB 32.226 32.226 32.428 -0.202 RESID 90 (M): H 7.720 7.720 8.042 -0.322 RESID 91 (I): N 119.077 119.077 119.524 -0.447 RESID 91 (I): HA 4.110 4.110 3.672 0.438 RESID 91 (I): C 174.634 174.634 178.471 -3.837 RESID 91 (I): CA 64.100 64.100 64.298 -0.198 RESID 91 (I): CB 37.143 37.143 36.462 0.681 RESID 91 (I): H 7.662 7.662 8.195 -0.533 RESID 92 (L): N 119.646 119.646 119.943 -0.297 RESID 92 (L): HA 4.530 4.530 3.935 0.595 RESID 92 (L): C 175.430 175.430 179.075 -3.645 RESID 92 (L): CA 57.800 57.800 58.611 -0.811 RESID 92 (L): CB 40.758 40.758 41.780 -1.022 RESID 92 (L): H 8.142 8.142 8.371 -0.229 RESID 93 (R): N 116.394 116.394 118.810 -2.416 RESID 93 (R): HA 4.140 4.140 4.072 0.068 RESID 93 (R): C 175.961 175.961 178.311 -2.350 RESID 93 (R): CA 59.100 59.100 58.785 0.315 RESID 93 (R): CB 29.404 29.404 29.871 -0.467 RESID 93 (R): H 7.893 7.893 8.231 -0.338 RESID 94 (L): N 119.114 119.114 120.595 -1.481 RESID 94 (L): HA 4.110 4.110 4.101 0.009 RESID 94 (L): C 175.889 175.889 179.288 -3.399 RESID 94 (L): CA 57.300 57.300 57.855 -0.555 RESID 94 (L): CB 41.296 41.296 41.021 0.275 RESID 94 (L): H 7.622 7.622 7.946 -0.324 RESID 95 (V): N 117.704 117.704 118.929 -1.225 RESID 95 (V): HA 3.530 3.530 3.797 -0.267 RESID 95 (V): C 175.042 175.042 178.094 -3.052 RESID 95 (V): CA 66.419 66.419 65.354 1.065 RESID 95 (V): CB 31.357 31.357 31.377 -0.020 RESID 95 (V): H 8.026 8.026 7.581 0.445 RESID 96 (L): N 117.185 117.185 120.615 -3.430 RESID 96 (L): HA 3.980 3.980 3.935 0.045 RESID 96 (L): C 176.579 176.579 178.697 -2.118 RESID 96 (L): CA 56.800 56.800 58.397 -1.597 RESID 96 (L): CB 40.951 40.951 41.845 -0.894 RESID 96 (L): H 7.893 7.893 8.022 -0.129 RESID 97 (L): N 118.471 118.471 119.868 -1.397 RESID 97 (L): HA 4.180 4.180 3.861 0.319 RESID 97 (L): C 175.802 175.802 178.459 -2.657 RESID 97 (L): CA 56.300 56.300 57.976 -1.676 RESID 97 (L): CB 41.592 41.592 42.144 -0.552 RESID 97 (L): H 7.545 7.545 7.640 -0.095 RESID 98 (L): N 118.162 118.162 118.495 -0.333 RESID 98 (L): HA 4.230 4.230 4.105 0.125 RESID 98 (L): C 174.174 174.174 177.851 -3.677 RESID 98 (L): CA 56.283 56.283 56.556 -0.273 RESID 98 (L): CB 42.362 42.362 42.589 -0.227 RESID 98 (L): H 7.688 7.688 8.294 -0.606 N HA C CA CB H RESID 3 (L): -1.268 ----- 0.023 2.227 -1.178 0.254 RESID 4 (I): 0.660 -0.470 0.528 3.142 -2.039 0.333 RESID 5 (G): -0.457 ----- 0.919 2.087 ----- 0.389 RESID 6 (F): 1.503 -0.094 -2.145 0.419 -0.960 -0.576 RESID 7 (G): -0.206 ----- -4.063 -0.521 ----- 0.129 RESID 8 (Y): -0.534 0.015 -3.866 0.178 -0.019 0.412 RESID 9 (A): -0.253 0.024 -0.955 -0.226 -0.159 -0.421 RESID 10 (A): 0.388 -0.273 -3.445 0.033 -0.705 0.387 RESID 11 (L): -1.244 -0.075 -2.168 -0.667 -0.873 0.109 RESID 12 (V): -0.275 0.109 -1.461 -2.183 -0.344 -0.293 RESID 13 (T): 1.146 0.746 -2.577 -1.218 -1.074 -0.103 RESID 14 (F): -0.370 0.308 -2.947 -0.839 0.007 0.163 RESID 15 (G): 0.592 ----- -3.157 -0.439 ----- 0.041 RESID 16 (S): -2.750 0.234 ----- -1.784 -0.111 -0.116 RESID 17 (I): -0.597 0.145 -4.442 -1.987 0.150 -0.779 RESID 18 (F): -1.072 0.307 -3.799 -1.877 0.341 -0.673 RESID 19 (G): 1.994 ----- -2.728 -0.873 ----- 0.001 RESID 20 (Y): 2.128 -0.033 -1.073 -0.768 -2.226 -0.184 RESID 21 (K): 3.116 -0.151 -0.889 -0.712 -2.038 -0.147 RESID 22 (R): -0.652 ----- -1.188 -0.807 0.053 -0.835 RESID 23 (R): 1.209 -0.135 -1.724 -0.302 -1.107 0.006 RESID 24 (G): -0.185 ----- -2.297 -0.090 ----- 0.132 RESID 25 (G): -1.584 ----- -3.231 -1.154 ----- -0.666 RESID 26 (V): -2.086 -0.460 2.061 4.843 -3.469 0.603 RESID 27 (P): ----- ----- 2.017 -1.220 ----- ----- RESID 28 (S): -2.270 -0.046 ----- 2.789 ----- -0.166 RESID 29 (L): 1.126 0.175 -2.374 -0.555 0.728 0.047 RESID 30 (I): -1.933 0.661 -1.665 -0.914 1.002 -0.307 RESID 31 (A): 0.909 0.017 -2.673 0.604 0.036 0.126 RESID 32 (G): -2.712 ----- -2.219 -0.357 ----- 0.558 RESID 33 (L): -0.135 -0.377 -2.767 -1.410 -0.406 -0.223 RESID 34 (F): 0.369 0.025 -3.672 -2.910 0.143 -0.416 RESID 35 (V): -1.712 -0.225 -2.023 -1.400 -0.041 -0.169 RESID 36 (G): 0.906 ----- -1.997 -1.501 ----- -0.083 RESID 37 (C): 0.071 0.185 -3.022 -2.033 32.607 -0.048 RESID 38 (L): -0.221 0.263 -1.487 -2.326 -0.556 0.041 RESID 39 (A): 2.407 0.126 -1.982 -1.643 -0.028 -0.068 RESID 40 (G): 0.188 ----- -3.482 -1.633 ----- -0.077 RESID 41 (Y): -0.507 -0.190 -4.281 -2.460 -0.215 -0.686 RESID 42 (G): 1.059 ----- -3.039 -0.815 ----- -0.037 RESID 43 (A): -2.187 0.123 -2.515 -1.683 -0.092 -0.285 RESID 44 (Y): 1.393 -0.095 -3.729 -2.192 -0.654 -0.151 RESID 45 (R): 0.296 -0.349 -3.353 -2.217 -0.579 -0.135 RESID 46 (V): -2.956 -0.182 -0.541 0.558 1.034 -0.674 RESID 47 (S): 1.979 -0.130 0.145 0.348 -1.381 0.537 RESID 48 (N): 3.513 -0.108 ----- 1.391 0.034 -0.045 RESID 49 (D): 3.130 0.150 ----- 0.515 -1.157 0.788 RESID 50 (K): 3.432 0.306 -1.157 -0.562 -0.975 -0.245 RESID 51 (R): -0.165 -0.359 -1.249 1.264 -2.463 -0.059 RESID 52 (D): 0.487 0.077 -1.009 -1.084 1.030 -0.422 RESID 53 (V): 2.400 -0.244 -3.664 -0.272 -1.302 -0.255 RESID 54 (K): 2.440 -0.033 -4.399 -2.698 -0.596 -0.172 RESID 55 (V): 2.576 0.369 -2.869 -2.107 0.516 0.021 RESID 56 (S): 2.306 0.243 -4.170 -2.447 0.266 0.089 RESID 57 (L): 1.002 -0.026 -2.248 -0.551 -0.350 0.325 RESID 58 (F): -0.675 -0.054 -2.568 -0.563 -0.617 -0.462 RESID 59 (T): -2.029 0.163 -3.058 -0.979 -1.167 -0.031 RESID 60 (A): -1.392 0.098 -2.225 -0.152 -0.330 -0.349 RESID 61 (F): -1.043 0.148 -2.010 -1.785 -0.476 -0.363 RESID 62 (F): 3.205 -0.122 -2.445 -0.219 0.100 0.459 RESID 63 (L): -2.271 0.163 -2.512 -1.343 -0.374 0.223 RESID 64 (A): 0.358 0.107 -2.287 -0.383 -0.071 -0.093 RESID 65 (T): -1.123 0.129 ----- -1.259 -0.881 -0.081 RESID 66 (I): 0.667 0.156 -1.981 1.347 -0.756 0.138 RESID 67 (M): 0.258 0.130 -1.922 -1.199 -1.580 -0.051 RESID 68 (G): 1.450 ----- -1.071 1.208 ----- 0.095 RESID 69 (V): -2.270 -0.118 ----- 4.081 -2.062 -0.183 RESID 70 (R): -4.757 -0.178 ----- -1.982 -0.359 -0.667 RESID 71 (F): 5.017 -0.123 ----- 2.956 -0.603 0.503 RESID 72 (K): -0.058 ----- ----- -0.265 -0.745 -0.478 RESID 73 (R): -3.024 ----- ----- 0.106 0.627 -0.471 RESID 74 (S): -3.240 ----- ----- -0.110 -1.142 -0.621 RESID 75 (K): 1.594 ----- ----- -0.606 -1.050 -0.114 RESID 77 (I): 4.298 -0.000 ----- 2.885 2.528 -0.691 RESID 78 (M): -1.809 ----- ----- -6.843 0.947 -0.714 RESID 79 (P): ----- -0.437 -2.175 0.287 1.722 ----- RESID 80 (A): -0.340 0.295 -2.984 -2.225 -0.343 -0.086 RESID 81 (G): -0.545 ----- -3.544 -1.897 ----- -0.310 RESID 82 (L): -0.064 0.258 -3.867 -1.649 -0.126 -0.207 RESID 83 (V): -3.887 0.406 -4.145 -3.981 0.407 -0.166 RESID 84 (A): 2.659 -0.004 -4.143 -1.901 0.273 -0.500 RESID 85 (G): -1.452 ----- -4.252 -1.557 ----- 0.127 RESID 86 (L): -0.857 0.502 -5.411 -3.392 0.706 -0.631 RESID 87 (S): 0.783 0.182 -4.297 -4.504 1.309 -0.386 RESID 88 (L): 1.171 0.704 -2.735 -0.593 -0.653 0.760 RESID 89 (M): -1.771 0.314 -2.616 -2.361 -1.544 0.041 RESID 90 (M): -0.840 0.139 -2.841 -1.350 -0.202 -0.322 RESID 91 (I): -0.447 0.438 -3.837 -0.198 0.681 -0.533 RESID 92 (L): -0.297 0.595 -3.645 -0.811 -1.022 -0.229 RESID 93 (R): -2.416 0.068 -2.350 0.315 -0.467 -0.338 RESID 94 (L): -1.481 0.009 -3.399 -0.555 0.275 -0.324 RESID 95 (V): -1.225 -0.267 -3.052 1.065 -0.020 0.445 RESID 96 (L): -3.430 0.045 -2.118 -1.597 -0.894 -0.129 RESID 97 (L): -1.397 0.319 -2.657 -1.676 -0.552 -0.095 RESID 98 (L): -0.333 0.125 -3.677 -0.273 -0.227 -0.606 DATA CS_STAT_INFO N RMS: 1.884 ppm Count: 94 Average Difference: 0.087 +/- 1.892 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 100 Average Difference: -0.060 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 2.838 ppm Count: 81 Average Difference: 2.468 +/- 1.410 ppm DATA CS_STAT_INFO CA RMS: 1.852 ppm Count: 96 Average Difference: 0.683 +/- 1.731 ppm DATA CS_STAT_INFO CB RMS: 3.781 ppm Count: 81 Average Difference: 0.017 +/- 3.804 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 94 Average Difference: 0.126 +/- 0.358 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 119.264 1.272 RESID 2 (D): CA 55.918 55.918 53.993 1.925 RESID 2 (D): CB 37.959 37.959 42.289 -4.330 RESID 2 (D): H 7.863 7.863 8.013 -0.150 RESID 3 (L): N 121.414 121.414 121.007 0.407 RESID 3 (L): C 176.162 176.162 175.841 0.321 RESID 3 (L): CA 57.600 57.600 55.350 2.250 RESID 3 (L): CB 41.657 41.657 42.508 -0.851 RESID 3 (L): H 8.285 8.285 8.205 0.080 RESID 4 (I): N 118.854 118.854 122.111 -3.257 RESID 4 (I): HA 3.740 3.740 4.266 -0.526 RESID 4 (I): C 175.228 175.228 175.407 -0.179 RESID 4 (I): CA 64.500 64.500 61.106 3.394 RESID 4 (I): CB 37.102 37.102 38.456 -1.354 RESID 4 (I): H 8.031 8.031 8.310 -0.279 RESID 5 (G): N 107.478 107.478 113.750 -6.272 RESID 5 (G): C 174.424 174.424 174.950 -0.526 RESID 5 (G): CA 47.059 47.059 44.374 2.685 RESID 5 (G): H 8.148 8.148 8.198 -0.050 RESID 6 (F): N 122.774 122.774 125.837 -3.063 RESID 6 (F): HA 4.480 4.480 4.097 0.383 RESID 6 (F): C 175.113 175.113 177.492 -2.379 RESID 6 (F): CA 60.017 60.017 61.362 -1.345 RESID 6 (F): CB 38.774 38.774 39.037 -0.263 RESID 6 (F): H 8.194 8.194 8.887 -0.693 RESID 7 (G): N 107.938 107.938 107.710 0.228 RESID 7 (G): C 171.838 171.838 176.270 -4.432 RESID 7 (G): CA 47.100 47.100 47.249 -0.149 RESID 7 (G): H 8.697 8.697 8.427 0.270 RESID 8 (Y): N 121.785 121.785 123.780 -1.995 RESID 8 (Y): HA 4.150 4.150 4.077 0.073 RESID 8 (Y): C 174.180 174.180 177.010 -2.830 RESID 8 (Y): CA 61.300 61.300 61.004 0.296 RESID 8 (Y): CB 37.959 37.959 38.204 -0.245 RESID 8 (Y): H 8.710 8.710 7.740 0.970 RESID 9 (A): N 120.233 120.233 120.880 -0.647 RESID 9 (A): HA 3.950 3.950 3.956 -0.006 RESID 9 (A): C 178.059 178.059 179.044 -0.985 RESID 9 (A): CA 54.872 54.872 55.116 -0.244 RESID 9 (A): CB 17.562 17.562 17.742 -0.180 RESID 9 (A): H 7.843 7.843 8.330 -0.487 RESID 10 (A): N 121.797 121.797 121.162 0.635 RESID 10 (A): HA 3.950 3.950 4.226 -0.276 RESID 10 (A): C 176.191 176.191 179.730 -3.539 RESID 10 (A): CA 54.600 54.600 54.598 0.002 RESID 10 (A): CB 17.562 17.562 18.404 -0.842 RESID 10 (A): H 8.212 8.212 7.842 0.370 RESID 11 (L): N 119.442 119.442 121.372 -1.930 RESID 11 (L): HA 3.937 3.937 4.149 -0.212 RESID 11 (L): C 176.694 176.694 178.330 -1.636 RESID 11 (L): CA 57.800 57.800 58.081 -0.281 RESID 11 (L): CB 41.222 41.222 42.010 -0.788 RESID 11 (L): H 8.065 8.065 7.909 0.156 RESID 12 (V): N 118.323 118.323 117.684 0.639 RESID 12 (V): HA 3.640 3.640 3.410 0.230 RESID 12 (V): C 176.536 176.536 177.608 -1.072 RESID 12 (V): CA 65.400 65.400 66.528 -1.128 RESID 12 (V): CB 31.135 31.135 31.281 -0.146 RESID 12 (V): H 8.051 8.051 8.361 -0.310 RESID 13 (T): N 118.298 118.298 117.380 0.918 RESID 13 (T): HA 4.660 4.660 3.992 0.668 RESID 13 (T): C 173.734 173.734 176.209 -2.475 RESID 13 (T): CA 66.300 66.300 67.212 -0.912 RESID 13 (T): CB 67.775 67.775 68.497 -0.722 RESID 13 (T): H 7.944 7.944 7.868 0.076 RESID 14 (F): N 121.328 121.328 121.059 0.269 RESID 14 (F): HA 4.340 4.340 4.044 0.296 RESID 14 (F): C 174.783 174.783 178.033 -3.250 RESID 14 (F): CA 60.500 60.500 62.299 -1.799 RESID 14 (F): CB 38.626 38.626 38.656 -0.030 RESID 14 (F): H 8.567 8.567 8.255 0.312 RESID 15 (G): N 106.871 106.871 105.534 1.337 RESID 15 (G): C 172.858 172.858 175.982 -3.124 RESID 15 (G): CA 46.900 46.900 47.188 -0.288 RESID 15 (G): H 8.475 8.475 8.457 0.018 RESID 16 (S): N 116.214 116.214 117.621 -1.407 RESID 16 (S): HA 4.280 4.280 4.096 0.184 RESID 16 (S): CA 60.300 60.300 61.665 -1.365 RESID 16 (S): CB 62.879 62.879 63.144 -0.265 RESID 16 (S): H 7.963 7.963 8.086 -0.123 RESID 17 (I): N 121.024 121.024 120.744 0.280 RESID 17 (I): HA 3.946 3.946 3.577 0.369 RESID 17 (I): C 173.935 173.935 178.470 -4.535 RESID 17 (I): CA 63.100 63.100 63.930 -0.830 RESID 17 (I): CB 38.107 38.107 36.774 1.333 RESID 17 (I): H 7.676 7.676 8.363 -0.687 RESID 18 (F): N 117.142 117.142 120.499 -3.357 RESID 18 (F): HA 4.430 4.430 4.355 0.075 RESID 18 (F): C 173.504 173.504 177.502 -3.998 RESID 18 (F): CA 58.500 58.500 60.945 -2.445 RESID 18 (F): CB 38.774 38.774 38.970 -0.196 RESID 18 (F): H 7.703 7.703 8.355 -0.652 RESID 19 (G): N 107.303 107.303 104.100 3.203 RESID 19 (G): C 171.593 171.593 173.969 -2.376 RESID 19 (G): CA 45.600 45.600 45.170 0.430 RESID 19 (G): H 7.722 7.722 7.749 -0.027 RESID 20 (Y): N 119.862 119.862 118.720 1.142 RESID 20 (Y): HA 4.392 4.392 4.190 0.202 RESID 20 (Y): C 173.174 173.174 174.676 -1.502 RESID 20 (Y): CA 58.500 58.500 59.299 -0.799 RESID 20 (Y): CB 38.404 38.404 37.624 0.780 RESID 20 (Y): H 7.880 7.880 8.009 -0.129 RESID 21 (K): N 122.335 122.335 127.892 -5.557 RESID 21 (K): HA 4.390 4.390 4.567 -0.177 RESID 21 (K): C 173.547 173.547 175.702 -2.155 RESID 21 (K): CA 55.800 55.800 55.660 0.140 RESID 21 (K): CB 32.396 32.396 33.334 -0.938 RESID 21 (K): H 7.934 7.934 8.497 -0.563 RESID 22 (R): N 120.612 120.612 120.767 -0.155 RESID 22 (R): C 173.547 173.547 175.226 -1.679 RESID 22 (R): CA 55.834 55.834 56.952 -1.117 RESID 22 (R): CB 30.101 30.101 29.857 0.244 RESID 22 (R): H 7.905 7.905 8.459 -0.554 RESID 23 (R): N 121.748 121.748 121.823 -0.075 RESID 23 (R): HA 4.310 4.310 4.372 -0.062 RESID 23 (R): C 173.863 173.863 174.841 -0.978 RESID 23 (R): CA 55.800 55.800 55.324 0.476 RESID 23 (R): CB 30.245 30.245 32.477 -2.232 RESID 23 (R): H 8.175 8.175 8.425 -0.250 RESID 24 (G): N 109.528 109.528 108.602 0.926 RESID 24 (G): C 171.752 171.752 173.558 -1.806 RESID 24 (G): CA 44.900 44.900 44.249 0.651 RESID 24 (G): H 8.264 8.264 8.163 0.101 RESID 25 (G): N 108.563 108.563 107.868 0.695 RESID 25 (G): C 171.701 171.701 174.467 -2.766 RESID 25 (G): CA 44.600 44.600 45.184 -0.584 RESID 25 (G): H 8.208 8.208 8.986 -0.778 RESID 26 (V): N 121.164 121.164 120.604 0.560 RESID 26 (V): HA 4.010 4.010 4.282 -0.272 RESID 26 (V): C 175.888 175.888 173.751 2.137 RESID 26 (V): CA 63.900 63.900 60.059 3.841 RESID 26 (V): CB 30.690 30.690 34.354 -3.664 RESID 26 (V): H 8.485 8.485 7.850 0.635 RESID 27 (P): C 177.660 177.660 175.787 1.873 RESID 27 (P): CA 61.847 61.847 63.532 -1.685 RESID 28 (S): N 116.023 116.023 116.576 -0.553 RESID 28 (S): HA 4.280 4.280 4.380 -0.100 RESID 28 (S): CA 61.100 61.100 58.810 2.289 RESID 28 (S): H 7.948 7.948 8.216 -0.268 RESID 29 (L): N 124.029 124.029 124.977 -0.948 RESID 29 (L): HA 4.170 4.170 4.048 0.122 RESID 29 (L): C 176.132 176.132 177.854 -1.722 RESID 29 (L): CA 57.500 57.500 58.065 -0.565 RESID 29 (L): CB 42.038 42.038 42.019 0.019 RESID 29 (L): H 8.201 8.201 8.287 -0.086 RESID 30 (I): N 117.098 117.098 118.625 -1.527 RESID 30 (I): HA 4.370 4.370 3.601 0.769 RESID 30 (I): C 176.478 176.478 177.098 -0.620 RESID 30 (I): CA 63.079 63.079 65.235 -2.156 RESID 30 (I): CB 36.973 36.973 37.839 -0.866 RESID 30 (I): H 7.662 7.662 7.675 -0.013 RESID 31 (A): N 122.447 122.447 121.206 1.241 RESID 31 (A): HA 4.034 4.034 4.155 -0.121 RESID 31 (A): C 177.067 177.067 179.636 -2.569 RESID 31 (A): CA 55.962 55.962 55.440 0.522 RESID 31 (A): CB 17.856 17.856 17.604 0.252 RESID 31 (A): H 8.096 8.096 8.061 0.035 RESID 32 (G): N 104.056 104.056 106.858 -2.802 RESID 32 (G): C 174.251 174.251 176.288 -2.037 RESID 32 (G): CA 46.500 46.500 46.579 -0.079 RESID 32 (G): H 8.123 8.123 7.582 0.541 RESID 33 (L): N 123.250 123.250 122.788 0.462 RESID 33 (L): HA 3.857 3.857 4.127 -0.270 RESID 33 (L): C 176.033 176.033 178.070 -2.037 RESID 33 (L): CA 56.668 56.668 57.447 -0.779 RESID 33 (L): CB 41.721 41.721 42.061 -0.340 RESID 33 (L): H 7.914 7.914 8.025 -0.111 RESID 34 (F): N 119.757 119.757 120.026 -0.269 RESID 34 (F): HA 4.200 4.200 4.166 0.034 RESID 34 (F): C 174.374 174.374 177.603 -3.229 RESID 34 (F): CA 59.876 59.876 61.818 -1.942 RESID 34 (F): CB 38.834 38.834 39.224 -0.390 RESID 34 (F): H 8.287 8.287 8.383 -0.096 RESID 35 (V): N 117.791 117.791 115.598 2.193 RESID 35 (V): HA 3.610 3.610 3.893 -0.283 RESID 35 (V): C 176.205 176.205 178.134 -1.929 RESID 35 (V): CA 64.559 64.559 66.505 -1.946 RESID 35 (V): CB 31.432 31.432 31.075 0.357 RESID 35 (V): H 8.235 8.235 8.634 -0.399 RESID 36 (G): N 108.551 108.551 108.356 0.195 RESID 36 (G): C 173.749 173.749 175.388 -1.639 RESID 36 (G): CA 46.083 46.083 47.165 -1.082 RESID 36 (G): H 8.178 8.178 8.480 -0.302 RESID 37 (C): N 121.173 121.173 118.823 2.350 RESID 37 (C): HA 4.180 4.180 4.170 0.010 RESID 37 (C): C 173.710 173.710 176.558 -2.848 RESID 37 (C): CA 63.000 63.000 63.020 -0.020 RESID 37 (C): CB 60.283 60.283 28.092 32.191 RESID 37 (C): H 8.253 8.253 8.086 0.167 RESID 38 (L): N 120.283 120.283 122.620 -2.337 RESID 38 (L): HA 4.060 4.060 4.120 -0.060 RESID 38 (L): C 176.679 176.679 178.964 -2.285 RESID 38 (L): CA 56.027 56.027 58.120 -2.093 RESID 38 (L): CB 41.464 41.464 41.265 0.199 RESID 38 (L): H 7.965 7.965 8.340 -0.375 RESID 39 (A): N 122.249 122.249 119.905 2.344 RESID 39 (A): HA 4.142 4.142 4.134 0.008 RESID 39 (A): C 177.915 177.915 179.871 -1.956 RESID 39 (A): CA 53.717 53.717 55.299 -1.582 RESID 39 (A): CB 17.985 17.985 18.306 -0.321 RESID 39 (A): H 8.066 8.066 8.667 -0.601 RESID 40 (G): N 107.377 107.377 107.725 -0.348 RESID 40 (G): C 172.527 172.527 175.425 -2.898 RESID 40 (G): CA 45.450 45.450 46.967 -1.517 RESID 40 (G): H 8.172 8.172 8.027 0.145 RESID 41 (Y): N 122.409 122.409 124.040 -1.631 RESID 41 (Y): HA 3.799 3.799 3.992 -0.193 RESID 41 (Y): C 174.208 174.208 178.302 -4.094 RESID 41 (Y): CA 59.245 59.245 60.937 -1.692 RESID 41 (Y): CB 37.936 37.936 38.280 -0.344 RESID 41 (Y): H 7.800 7.800 8.150 -0.350 RESID 42 (G): N 106.935 106.935 105.784 1.151 RESID 42 (G): C 172.642 172.642 175.684 -3.042 RESID 42 (G): CA 46.265 46.265 46.974 -0.709 RESID 42 (G): H 8.199 8.199 8.401 -0.202 RESID 43 (A): N 123.018 123.018 125.380 -2.362 RESID 43 (A): HA 4.150 4.150 4.006 0.144 RESID 43 (A): C 176.398 176.398 179.532 -3.134 RESID 43 (A): CA 52.883 52.883 54.637 -1.754 RESID 43 (A): CB 18.241 18.241 18.473 -0.232 RESID 43 (A): H 7.758 7.758 8.311 -0.553 RESID 44 (Y): N 119.664 119.664 119.486 0.178 RESID 44 (Y): HA 4.318 4.318 4.634 -0.316 RESID 44 (Y): C 174.180 174.180 176.318 -2.138 RESID 44 (Y): CA 58.593 58.593 60.066 -1.473 RESID 44 (Y): CB 38.192 38.192 38.724 -0.532 RESID 44 (Y): H 7.920 7.920 8.023 -0.103 RESID 45 (R): N 119.516 119.516 118.978 0.538 RESID 45 (R): HA 3.930 3.930 3.730 0.200 RESID 45 (R): C 174.423 174.423 178.794 -4.371 RESID 45 (R): CA 56.027 56.027 58.367 -2.340 RESID 45 (R): CB 30.173 30.173 30.925 -0.752 RESID 45 (R): H 7.956 7.956 7.837 0.119 RESID 46 (V): N 116.437 116.437 115.874 0.563 RESID 46 (V): HA 4.060 4.060 3.773 0.287 RESID 46 (V): C 173.806 173.806 175.997 -2.191 RESID 46 (V): CA 62.300 62.300 64.752 -2.452 RESID 46 (V): CB 31.521 31.521 32.069 -0.548 RESID 46 (V): H 7.489 7.489 8.494 -1.005 RESID 47 (S): N 117.185 117.185 111.863 5.322 RESID 47 (S): HA 4.401 4.401 4.421 -0.020 RESID 47 (S): C 172.074 172.074 172.320 -0.246 RESID 47 (S): CA 58.133 58.133 57.025 1.109 RESID 47 (S): CB 63.468 63.468 65.213 -1.745 RESID 47 (S): H 7.728 7.728 7.440 0.288 RESID 48 (N): N 121.049 121.049 118.035 3.014 RESID 48 (N): HA 4.590 4.590 4.340 0.250 RESID 48 (N): CA 53.600 53.600 53.681 -0.081 RESID 48 (N): CB 38.641 38.641 38.610 0.031 RESID 48 (N): H 8.228 8.228 8.645 -0.417 RESID 49 (D): N 120.276 120.276 119.101 1.175 RESID 49 (D): HA 4.530 4.530 3.999 0.531 RESID 49 (D): CA 54.202 54.202 56.267 -2.065 RESID 49 (D): CB 40.374 40.374 41.197 -0.823 RESID 49 (D): H 8.192 8.192 8.569 -0.377 RESID 50 (K): N 120.660 120.660 115.993 4.667 RESID 50 (K): HA 4.200 4.200 4.520 -0.320 RESID 50 (K): C 173.474 173.474 174.980 -1.506 RESID 50 (K): CA 56.300 56.300 55.875 0.425 RESID 50 (K): CB 32.034 32.034 34.056 -2.022 RESID 50 (K): H 8.003 8.003 7.561 0.442 RESID 51 (R): N 121.278 121.278 120.086 1.192 RESID 51 (R): HA 4.200 4.200 4.540 -0.340 RESID 51 (R): C 173.303 173.303 175.412 -2.109 RESID 51 (R): CA 56.283 56.283 55.497 0.786 RESID 51 (R): CB 30.238 30.238 32.412 -2.174 RESID 51 (R): H 8.091 8.091 8.483 -0.392 RESID 52 (D): N 121.185 121.185 122.481 -1.296 RESID 52 (D): HA 4.615 4.615 4.689 -0.074 RESID 52 (D): C 173.777 173.777 176.013 -2.236 RESID 52 (D): CA 53.979 53.979 53.633 0.346 RESID 52 (D): CB 40.245 40.245 40.003 0.242 RESID 52 (D): H 8.261 8.261 8.627 -0.366 RESID 53 (V): N 121.902 121.902 120.146 1.756 RESID 53 (V): HA 3.950 3.950 3.648 0.302 RESID 53 (V): C 173.279 173.279 175.626 -2.347 RESID 53 (V): CA 63.176 63.176 63.108 0.067 RESID 53 (V): CB 32.099 32.099 30.705 1.394 RESID 53 (V): H 7.997 7.997 7.953 0.044 RESID 54 (K): N 123.522 123.522 122.161 1.361 RESID 54 (K): HA 4.260 4.260 4.195 0.065 RESID 54 (K): C 174.481 174.481 178.052 -3.571 RESID 54 (K): CA 56.347 56.347 59.104 -2.757 RESID 54 (K): CB 32.099 32.099 32.657 -0.558 RESID 54 (K): H 8.054 8.054 8.252 -0.198 RESID 55 (V): N 120.647 120.647 117.988 2.659 RESID 55 (V): HA 3.947 3.947 3.689 0.258 RESID 55 (V): C 174.955 174.955 177.970 -3.015 RESID 55 (V): CA 64.600 64.600 65.819 -1.219 RESID 55 (V): CB 31.877 31.877 30.990 0.887 RESID 55 (V): H 8.225 8.225 8.052 0.173 RESID 56 (S): N 117.785 117.785 114.837 2.948 RESID 56 (S): HA 4.390 4.390 4.219 0.171 RESID 56 (S): C 172.300 172.300 176.855 -4.555 RESID 56 (S): CA 60.000 60.000 61.682 -1.682 RESID 56 (S): CB 62.879 62.879 62.502 0.377 RESID 56 (S): H 8.260 8.260 8.411 -0.151 RESID 57 (L): N 123.318 123.318 122.039 1.279 RESID 57 (L): HA 4.090 4.090 4.085 0.005 RESID 57 (L): C 175.932 175.932 178.946 -3.014 RESID 57 (L): CA 57.502 57.502 57.842 -0.340 RESID 57 (L): CB 41.721 41.721 41.953 -0.232 RESID 57 (L): H 8.091 8.091 7.824 0.267 RESID 58 (F): N 118.020 118.020 119.378 -1.358 RESID 58 (F): HA 4.330 4.330 4.301 0.029 RESID 58 (F): C 174.912 174.912 177.678 -2.766 RESID 58 (F): CA 60.600 60.600 61.203 -0.603 RESID 58 (F): CB 38.552 38.552 38.785 -0.233 RESID 58 (F): H 8.066 8.066 8.478 -0.412 RESID 59 (T): N 115.324 115.324 117.330 -2.006 RESID 59 (T): HA 4.310 4.310 4.006 0.304 RESID 59 (T): C 173.380 173.380 176.255 -2.875 RESID 59 (T): CA 66.313 66.313 68.053 -1.740 RESID 59 (T): CB 67.700 67.700 68.758 -1.058 RESID 59 (T): H 8.287 8.287 8.292 -0.005 RESID 60 (A): N 123.621 123.621 124.683 -1.062 RESID 60 (A): HA 4.280 4.280 4.174 0.106 RESID 60 (A): C 176.978 176.978 179.224 -2.246 RESID 60 (A): CA 55.100 55.100 55.112 -0.012 RESID 60 (A): CB 17.728 17.728 18.168 -0.440 RESID 60 (A): H 7.983 7.983 8.440 -0.457 RESID 61 (F): N 118.520 118.520 119.651 -1.131 RESID 61 (F): HA 4.260 4.260 4.091 0.169 RESID 61 (F): C 175.369 175.369 176.990 -1.621 RESID 61 (F): CA 60.179 60.179 62.374 -2.195 RESID 61 (F): CB 38.706 38.706 39.363 -0.657 RESID 61 (F): H 8.007 8.007 8.430 -0.423 RESID 62 (F): N 122.314 122.314 119.671 2.643 RESID 62 (F): HA 4.000 4.000 4.083 -0.083 RESID 62 (F): C 174.697 174.697 177.608 -2.911 RESID 62 (F): CA 60.517 60.517 62.039 -1.522 RESID 62 (F): CB 38.770 38.770 38.940 -0.170 RESID 62 (F): H 8.546 8.546 8.240 0.306 RESID 63 (L): N 119.399 119.399 120.340 -0.941 RESID 63 (L): HA 3.870 3.870 3.772 0.098 RESID 63 (L): C 175.774 175.774 178.299 -2.525 RESID 63 (L): CA 56.925 56.925 58.343 -1.418 RESID 63 (L): CB 41.207 41.207 41.930 -0.723 RESID 63 (L): H 8.396 8.396 8.540 -0.144 RESID 64 (A): N 120.221 120.221 120.609 -0.388 RESID 64 (A): HA 3.960 3.960 3.782 0.178 RESID 64 (A): C 177.267 177.267 179.451 -2.184 RESID 64 (A): CA 54.600 54.600 55.366 -0.766 RESID 64 (A): CB 17.784 17.784 17.868 -0.084 RESID 64 (A): H 8.025 8.025 8.314 -0.289 RESID 65 (T): N 113.648 113.648 113.046 0.602 RESID 65 (T): HA 3.980 3.980 3.888 0.092 RESID 65 (T): CA 66.291 66.291 66.094 0.197 RESID 65 (T): CB 67.914 67.914 68.838 -0.924 RESID 65 (T): H 7.717 7.717 8.020 -0.303 RESID 66 (I): N 120.291 120.291 119.649 0.642 RESID 66 (I): HA 3.740 3.740 3.638 0.102 RESID 66 (I): C 174.951 174.951 176.783 -1.832 RESID 66 (I): CA 64.880 64.880 63.645 1.235 RESID 66 (I): CB 37.166 37.166 38.133 -0.967 RESID 66 (I): H 7.738 7.738 7.651 0.087 RESID 67 (M): N 117.618 117.618 118.455 -0.837 RESID 67 (M): HA 4.220 4.220 4.468 -0.248 RESID 67 (M): C 175.142 175.142 176.832 -1.690 RESID 67 (M): CA 56.723 56.723 56.301 0.422 RESID 67 (M): CB 31.951 31.951 33.961 -2.010 RESID 67 (M): H 7.823 7.823 7.925 -0.102 RESID 68 (G): N 107.110 107.110 107.723 -0.613 RESID 68 (G): C 172.260 172.260 174.053 -1.793 RESID 68 (G): CA 45.800 45.800 44.624 1.176 RESID 68 (G): H 7.937 7.937 8.367 -0.430 RESID 69 (V): N 120.431 120.431 115.396 5.035 RESID 69 (V): HA 4.220 4.220 3.590 0.630 RESID 69 (V): CA 63.900 63.900 63.605 0.295 RESID 69 (V): CB 31.506 31.506 30.484 1.022 RESID 69 (V): H 7.697 7.697 8.265 -0.568 RESID 70 (R): N 121.420 121.420 121.856 -0.436 RESID 70 (R): HA 3.810 3.810 4.512 -0.702 RESID 70 (R): CA 56.400 56.400 55.178 1.222 RESID 70 (R): CB 30.097 30.097 32.096 -1.998 RESID 70 (R): H 7.889 7.889 7.685 0.204 RESID 71 (F): N 119.949 119.949 117.135 2.814 RESID 71 (F): HA 4.510 4.510 4.189 0.321 RESID 71 (F): CA 58.600 58.600 58.744 -0.144 RESID 71 (F): CB 39.145 39.145 39.252 -0.107 RESID 71 (F): H 8.101 8.101 8.267 -0.166 RESID 72 (K): N 122.193 122.193 121.789 0.404 RESID 72 (K): CA 56.800 56.800 55.974 0.826 RESID 72 (K): CB 32.322 32.322 31.928 0.394 RESID 72 (K): H 8.090 8.090 7.042 1.048 RESID 73 (R): N 119.650 119.650 119.885 -0.235 RESID 73 (R): CA 56.089 56.089 56.322 -0.233 RESID 73 (R): CB 30.171 30.171 31.415 -1.244 RESID 73 (R): H 8.052 8.052 8.159 -0.107 RESID 74 (S): N 115.734 115.734 115.384 0.350 RESID 74 (S): CA 58.355 58.355 57.569 0.786 RESID 74 (S): CB 63.404 63.404 64.766 -1.362 RESID 74 (S): H 7.912 7.912 8.375 -0.463 RESID 75 (K): N 122.370 122.370 125.087 -2.717 RESID 75 (K): CA 56.135 56.135 58.822 -2.687 RESID 75 (K): CB 32.175 32.175 33.003 -0.828 RESID 75 (K): H 8.067 8.067 8.673 -0.606 RESID 77 (I): N 119.592 119.592 119.306 0.286 RESID 77 (I): HA 3.810 3.810 3.833 -0.023 RESID 77 (I): CA 64.900 64.900 61.571 3.329 RESID 77 (I): CB 39.145 39.145 37.850 1.295 RESID 77 (I): H 7.837 7.837 8.163 -0.326 RESID 78 (M): N 121.645 121.645 124.649 -3.004 RESID 78 (M): CA 52.982 52.982 55.191 -2.209 RESID 78 (M): CB 32.173 32.173 32.780 -0.607 RESID 78 (M): H 7.950 7.950 8.239 -0.289 RESID 79 (P): HA 4.140 4.140 3.716 0.424 RESID 79 (P): C 173.921 173.921 175.789 -1.868 RESID 79 (P): CA 62.800 62.800 62.276 0.524 RESID 79 (P): CB 31.136 31.136 31.323 -0.188 RESID 80 (A): N 124.431 124.431 128.461 -4.030 RESID 80 (A): HA 4.400 4.400 3.928 0.472 RESID 80 (A): C 176.234 176.234 179.247 -3.013 RESID 80 (A): CA 53.300 53.300 55.058 -1.758 RESID 80 (A): CB 18.498 18.498 18.383 0.115 RESID 80 (A): H 8.320 8.320 8.045 0.275 RESID 81 (G): N 106.834 106.834 107.818 -0.984 RESID 81 (G): C 172.398 172.398 176.276 -3.878 RESID 81 (G): CA 45.600 45.600 47.229 -1.629 RESID 81 (G): H 8.458 8.458 8.328 0.130 RESID 82 (L): N 121.043 121.043 122.553 -1.510 RESID 82 (L): HA 4.200 4.200 4.089 0.111 RESID 82 (L): C 174.783 174.783 178.862 -4.079 RESID 82 (L): CA 56.300 56.300 57.790 -1.490 RESID 82 (L): CB 42.106 42.106 41.410 0.696 RESID 82 (L): H 7.687 7.687 8.025 -0.338 RESID 83 (V): N 114.737 114.737 118.143 -3.406 RESID 83 (V): HA 3.980 3.980 3.565 0.415 RESID 83 (V): C 173.634 173.634 177.865 -4.231 RESID 83 (V): CA 62.400 62.400 66.053 -3.653 RESID 83 (V): CB 31.585 31.585 30.691 0.894 RESID 83 (V): H 7.602 7.602 7.881 -0.279 RESID 84 (A): N 124.320 124.320 121.698 2.622 RESID 84 (A): HA 4.150 4.150 4.152 -0.002 RESID 84 (A): C 175.746 175.746 179.812 -4.066 RESID 84 (A): CA 53.300 53.300 55.167 -1.867 RESID 84 (A): CB 18.241 18.241 18.178 0.062 RESID 84 (A): H 7.891 7.891 8.203 -0.312 RESID 85 (G): N 106.807 106.807 108.512 -1.705 RESID 85 (G): C 171.752 171.752 175.960 -4.208 RESID 85 (G): CA 45.249 45.249 46.804 -1.555 RESID 85 (G): H 8.204 8.204 8.087 0.117 RESID 86 (L): N 121.266 121.266 123.206 -1.940 RESID 86 (L): HA 4.380 4.380 4.070 0.310 RESID 86 (L): C 173.702 173.702 178.790 -5.088 RESID 86 (L): CA 55.000 55.000 57.807 -2.807 RESID 86 (L): CB 42.298 42.298 41.224 1.073 RESID 86 (L): H 7.718 7.718 8.544 -0.826 RESID 87 (S): N 115.658 115.658 115.242 0.416 RESID 87 (S): HA 4.370 4.370 4.125 0.245 RESID 87 (S): C 172.479 172.479 176.535 -4.056 RESID 87 (S): CA 57.200 57.200 61.966 -4.766 RESID 87 (S): CB 64.174 64.174 63.065 1.109 RESID 87 (S): H 7.659 7.659 8.045 -0.386 RESID 88 (L): N 123.720 123.720 123.290 0.430 RESID 88 (L): HA 4.600 4.600 3.918 0.682 RESID 88 (L): C 175.932 175.932 178.518 -2.586 RESID 88 (L): CA 57.600 57.600 58.258 -0.658 RESID 88 (L): CB 41.400 41.400 41.955 -0.554 RESID 88 (L): H 8.733 8.733 7.969 0.764 RESID 89 (M): N 116.684 116.684 117.777 -1.093 RESID 89 (M): HA 4.280 4.280 3.994 0.286 RESID 89 (M): C 175.789 175.789 178.619 -2.830 RESID 89 (M): CA 56.915 56.915 58.903 -1.988 RESID 89 (M): CB 31.007 31.007 32.145 -1.138 RESID 89 (M): H 8.342 8.342 8.159 0.183 RESID 90 (M): N 119.182 119.182 120.104 -0.922 RESID 90 (M): HA 4.110 4.110 4.035 0.075 RESID 90 (M): C 175.588 175.588 178.698 -3.110 RESID 90 (M): CA 57.951 57.951 59.214 -1.262 RESID 90 (M): CB 32.226 32.226 32.540 -0.314 RESID 90 (M): H 7.720 7.720 8.066 -0.346 RESID 91 (I): N 119.077 119.077 119.971 -0.894 RESID 91 (I): HA 4.110 4.110 3.652 0.458 RESID 91 (I): C 174.634 174.634 178.296 -3.662 RESID 91 (I): CA 64.100 64.100 65.042 -0.942 RESID 91 (I): CB 37.143 37.143 36.937 0.206 RESID 91 (I): H 7.662 7.662 8.595 -0.933 RESID 92 (L): N 119.646 119.646 118.917 0.729 RESID 92 (L): HA 4.530 4.530 3.971 0.559 RESID 92 (L): C 175.430 175.430 179.730 -4.300 RESID 92 (L): CA 57.800 57.800 57.790 0.010 RESID 92 (L): CB 40.758 40.758 40.699 0.059 RESID 92 (L): H 8.142 8.142 8.242 -0.100 RESID 93 (R): N 116.394 116.394 118.925 -2.531 RESID 93 (R): HA 4.140 4.140 3.996 0.144 RESID 93 (R): C 175.961 175.961 178.192 -2.231 RESID 93 (R): CA 59.100 59.100 58.689 0.411 RESID 93 (R): CB 29.404 29.404 29.935 -0.531 RESID 93 (R): H 7.893 7.893 8.030 -0.137 RESID 94 (L): N 119.114 119.114 120.803 -1.689 RESID 94 (L): HA 4.110 4.110 3.990 0.120 RESID 94 (L): C 175.889 175.889 178.917 -3.028 RESID 94 (L): CA 57.300 57.300 58.564 -1.264 RESID 94 (L): CB 41.296 41.296 41.777 -0.481 RESID 94 (L): H 7.622 7.622 8.037 -0.415 RESID 95 (V): N 117.704 117.704 116.186 1.518 RESID 95 (V): HA 3.530 3.530 3.601 -0.071 RESID 95 (V): C 175.042 175.042 178.010 -2.968 RESID 95 (V): CA 66.419 66.419 65.684 0.735 RESID 95 (V): CB 31.357 31.357 30.612 0.745 RESID 95 (V): H 8.026 8.026 7.573 0.453 RESID 96 (L): N 117.185 117.185 120.636 -3.451 RESID 96 (L): HA 3.980 3.980 3.966 0.014 RESID 96 (L): C 176.579 176.579 179.042 -2.463 RESID 96 (L): CA 56.800 56.800 57.889 -1.089 RESID 96 (L): CB 40.951 40.951 40.816 0.135 RESID 96 (L): H 7.893 7.893 7.565 0.328 RESID 97 (L): N 118.471 118.471 119.857 -1.386 RESID 97 (L): HA 4.180 4.180 3.987 0.193 RESID 97 (L): C 175.802 175.802 178.487 -2.685 RESID 97 (L): CA 56.300 56.300 57.513 -1.213 RESID 97 (L): CB 41.592 41.592 42.019 -0.427 RESID 97 (L): H 7.545 7.545 7.720 -0.175 RESID 98 (L): N 118.162 118.162 119.063 -0.901 RESID 98 (L): HA 4.230 4.230 4.087 0.143 RESID 98 (L): C 174.174 174.174 177.786 -3.612 RESID 98 (L): CA 56.283 56.283 56.916 -0.632 RESID 98 (L): CB 42.362 42.362 42.450 -0.089 RESID 98 (L): H 7.688 7.688 7.818 -0.130 N HA C CA CB H RESID 3 (L): 0.407 ----- 0.321 2.250 -0.851 0.080 RESID 4 (I): -3.257 -0.526 -0.179 3.394 -1.354 -0.279 RESID 5 (G): -6.272 ----- -0.526 2.685 ----- -0.050 RESID 6 (F): -3.063 0.383 -2.379 -1.345 -0.263 -0.693 RESID 7 (G): 0.228 ----- -4.432 -0.149 ----- 0.270 RESID 8 (Y): -1.995 0.073 -2.830 0.296 -0.245 0.970 RESID 9 (A): -0.647 -0.006 -0.985 -0.244 -0.180 -0.487 RESID 10 (A): 0.635 -0.276 -3.539 0.002 -0.842 0.370 RESID 11 (L): -1.930 -0.212 -1.636 -0.281 -0.788 0.156 RESID 12 (V): 0.639 0.230 -1.072 -1.128 -0.146 -0.310 RESID 13 (T): 0.918 0.668 -2.475 -0.912 -0.722 0.076 RESID 14 (F): 0.269 0.296 -3.250 -1.799 -0.030 0.312 RESID 15 (G): 1.337 ----- -3.124 -0.288 ----- 0.018 RESID 16 (S): -1.407 0.184 ----- -1.365 -0.265 -0.123 RESID 17 (I): 0.280 0.369 -4.535 -0.830 1.333 -0.687 RESID 18 (F): -3.357 0.075 -3.998 -2.445 -0.196 -0.652 RESID 19 (G): 3.203 ----- -2.376 0.430 ----- -0.027 RESID 20 (Y): 1.142 0.202 -1.502 -0.799 0.780 -0.129 RESID 21 (K): -5.557 -0.177 -2.155 0.140 -0.938 -0.563 RESID 22 (R): -0.155 ----- -1.679 -1.117 0.244 -0.554 RESID 23 (R): -0.075 -0.062 -0.978 0.476 -2.232 -0.250 RESID 24 (G): 0.926 ----- -1.806 0.651 ----- 0.101 RESID 25 (G): 0.695 ----- -2.766 -0.584 ----- -0.778 RESID 26 (V): 0.560 -0.272 2.137 3.841 -3.664 0.635 RESID 27 (P): ----- ----- 1.873 -1.685 ----- ----- RESID 28 (S): -0.553 -0.100 ----- 2.289 ----- -0.268 RESID 29 (L): -0.948 0.122 -1.722 -0.565 0.019 -0.086 RESID 30 (I): -1.527 0.769 -0.620 -2.156 -0.866 -0.013 RESID 31 (A): 1.241 -0.121 -2.569 0.522 0.252 0.035 RESID 32 (G): -2.802 ----- -2.037 -0.079 ----- 0.541 RESID 33 (L): 0.462 -0.270 -2.037 -0.779 -0.340 -0.111 RESID 34 (F): -0.269 0.034 -3.229 -1.942 -0.390 -0.096 RESID 35 (V): 2.193 -0.283 -1.929 -1.946 0.357 -0.399 RESID 36 (G): 0.195 ----- -1.639 -1.082 ----- -0.302 RESID 37 (C): 2.350 0.010 -2.848 -0.020 32.191 0.167 RESID 38 (L): -2.337 -0.060 -2.285 -2.093 0.199 -0.375 RESID 39 (A): 2.344 0.008 -1.956 -1.582 -0.321 -0.601 RESID 40 (G): -0.348 ----- -2.898 -1.517 ----- 0.145 RESID 41 (Y): -1.631 -0.193 -4.094 -1.692 -0.344 -0.350 RESID 42 (G): 1.151 ----- -3.042 -0.709 ----- -0.202 RESID 43 (A): -2.362 0.144 -3.134 -1.754 -0.232 -0.553 RESID 44 (Y): 0.178 -0.316 -2.138 -1.473 -0.532 -0.103 RESID 45 (R): 0.538 0.200 -4.371 -2.340 -0.752 0.119 RESID 46 (V): 0.563 0.287 -2.191 -2.452 -0.548 -1.005 RESID 47 (S): 5.322 -0.020 -0.246 1.109 -1.745 0.288 RESID 48 (N): 3.014 0.250 ----- -0.081 0.031 -0.417 RESID 49 (D): 1.175 0.531 ----- -2.065 -0.823 -0.377 RESID 50 (K): 4.667 -0.320 -1.506 0.425 -2.022 0.442 RESID 51 (R): 1.192 -0.340 -2.109 0.786 -2.174 -0.392 RESID 52 (D): -1.296 -0.074 -2.236 0.346 0.242 -0.366 RESID 53 (V): 1.756 0.302 -2.347 0.067 1.394 0.044 RESID 54 (K): 1.361 0.065 -3.571 -2.757 -0.558 -0.198 RESID 55 (V): 2.659 0.258 -3.015 -1.219 0.887 0.173 RESID 56 (S): 2.948 0.171 -4.555 -1.682 0.377 -0.151 RESID 57 (L): 1.279 0.005 -3.014 -0.340 -0.232 0.267 RESID 58 (F): -1.358 0.029 -2.766 -0.603 -0.233 -0.412 RESID 59 (T): -2.006 0.304 -2.875 -1.740 -1.058 -0.005 RESID 60 (A): -1.062 0.106 -2.246 -0.012 -0.440 -0.457 RESID 61 (F): -1.131 0.169 -1.621 -2.195 -0.657 -0.423 RESID 62 (F): 2.643 -0.083 -2.911 -1.522 -0.170 0.306 RESID 63 (L): -0.941 0.098 -2.525 -1.418 -0.723 -0.144 RESID 64 (A): -0.388 0.178 -2.184 -0.766 -0.084 -0.289 RESID 65 (T): 0.602 0.092 ----- 0.197 -0.924 -0.303 RESID 66 (I): 0.642 0.102 -1.832 1.235 -0.967 0.087 RESID 67 (M): -0.837 -0.248 -1.690 0.422 -2.010 -0.102 RESID 68 (G): -0.613 ----- -1.793 1.176 ----- -0.430 RESID 69 (V): 5.035 0.630 ----- 0.295 1.022 -0.568 RESID 70 (R): -0.436 -0.702 ----- 1.222 -1.998 0.204 RESID 71 (F): 2.814 0.321 ----- -0.144 -0.107 -0.166 RESID 72 (K): 0.404 ----- ----- 0.826 0.394 1.048 RESID 73 (R): -0.235 ----- ----- -0.233 -1.244 -0.107 RESID 74 (S): 0.350 ----- ----- 0.786 -1.362 -0.463 RESID 75 (K): -2.717 ----- ----- -2.687 -0.828 -0.606 RESID 77 (I): 0.286 -0.023 ----- 3.329 1.295 -0.326 RESID 78 (M): -3.004 ----- ----- -2.209 -0.607 -0.289 RESID 79 (P): ----- 0.424 -1.868 0.524 -0.188 ----- RESID 80 (A): -4.030 0.472 -3.013 -1.758 0.115 0.275 RESID 81 (G): -0.984 ----- -3.878 -1.629 ----- 0.130 RESID 82 (L): -1.510 0.111 -4.079 -1.490 0.696 -0.338 RESID 83 (V): -3.406 0.415 -4.231 -3.653 0.894 -0.279 RESID 84 (A): 2.622 -0.002 -4.066 -1.867 0.062 -0.312 RESID 85 (G): -1.705 ----- -4.208 -1.555 ----- 0.117 RESID 86 (L): -1.940 0.310 -5.088 -2.807 1.073 -0.826 RESID 87 (S): 0.416 0.245 -4.056 -4.766 1.109 -0.386 RESID 88 (L): 0.430 0.682 -2.586 -0.658 -0.554 0.764 RESID 89 (M): -1.093 0.286 -2.830 -1.988 -1.138 0.183 RESID 90 (M): -0.922 0.075 -3.110 -1.262 -0.314 -0.346 RESID 91 (I): -0.894 0.458 -3.662 -0.942 0.206 -0.933 RESID 92 (L): 0.729 0.559 -4.300 0.010 0.059 -0.100 RESID 93 (R): -2.531 0.144 -2.231 0.411 -0.531 -0.137 RESID 94 (L): -1.689 0.120 -3.028 -1.264 -0.481 -0.415 RESID 95 (V): 1.518 -0.071 -2.968 0.735 0.745 0.453 RESID 96 (L): -3.451 0.014 -2.463 -1.089 0.135 0.328 RESID 97 (L): -1.386 0.193 -2.685 -1.213 -0.427 -0.175 RESID 98 (L): -0.901 0.143 -3.612 -0.632 -0.089 -0.130 DATA CS_STAT_INFO N RMS: 2.073 ppm Count: 94 Average Difference: 0.163 +/- 2.078 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 100 Average Difference: -0.072 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 2.811 ppm Count: 81 Average Difference: 2.489 +/- 1.315 ppm DATA CS_STAT_INFO CA RMS: 1.596 ppm Count: 96 Average Difference: 0.590 +/- 1.491 ppm DATA CS_STAT_INFO CB RMS: 3.729 ppm Count: 81 Average Difference: -0.001 +/- 3.752 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 94 Average Difference: 0.133 +/- 0.383 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 122.861 -2.325 RESID 2 (D): CA 55.918 55.918 53.439 2.479 RESID 2 (D): CB 37.959 37.959 42.821 -4.862 RESID 2 (D): H 7.863 7.863 8.802 -0.939 RESID 3 (L): N 121.414 121.414 121.027 0.387 RESID 3 (L): C 176.162 176.162 175.962 0.200 RESID 3 (L): CA 57.600 57.600 53.939 3.661 RESID 3 (L): CB 41.657 41.657 44.010 -2.353 RESID 3 (L): H 8.285 8.285 8.712 -0.427 RESID 4 (I): N 118.854 118.854 120.129 -1.275 RESID 4 (I): HA 3.740 3.740 4.255 -0.515 RESID 4 (I): C 175.228 175.228 175.485 -0.257 RESID 4 (I): CA 64.500 64.500 60.788 3.712 RESID 4 (I): CB 37.102 37.102 40.569 -3.467 RESID 4 (I): H 8.031 8.031 8.209 -0.178 RESID 5 (G): N 107.478 107.478 111.961 -4.483 RESID 5 (G): C 174.424 174.424 175.024 -0.600 RESID 5 (G): CA 47.059 47.059 44.682 2.377 RESID 5 (G): H 8.148 8.148 8.324 -0.176 RESID 6 (F): N 122.774 122.774 121.232 1.542 RESID 6 (F): HA 4.480 4.480 4.386 0.094 RESID 6 (F): C 175.113 175.113 177.461 -2.348 RESID 6 (F): CA 60.017 60.017 59.806 0.211 RESID 6 (F): CB 38.774 38.774 39.248 -0.474 RESID 6 (F): H 8.194 8.194 8.715 -0.521 RESID 7 (G): N 107.938 107.938 107.640 0.298 RESID 7 (G): C 171.838 171.838 175.889 -4.051 RESID 7 (G): CA 47.100 47.100 47.557 -0.457 RESID 7 (G): H 8.697 8.697 8.593 0.104 RESID 8 (Y): N 121.785 121.785 122.425 -0.640 RESID 8 (Y): HA 4.150 4.150 4.094 0.056 RESID 8 (Y): C 174.180 174.180 177.876 -3.696 RESID 8 (Y): CA 61.300 61.300 61.336 -0.036 RESID 8 (Y): CB 37.959 37.959 38.090 -0.132 RESID 8 (Y): H 8.710 8.710 8.342 0.368 RESID 9 (A): N 120.233 120.233 120.457 -0.224 RESID 9 (A): HA 3.950 3.950 3.875 0.075 RESID 9 (A): C 178.059 178.059 178.659 -0.600 RESID 9 (A): CA 54.872 54.872 54.913 -0.041 RESID 9 (A): CB 17.562 17.562 17.714 -0.152 RESID 9 (A): H 7.843 7.843 8.218 -0.375 RESID 10 (A): N 121.797 121.797 120.632 1.165 RESID 10 (A): HA 3.950 3.950 4.005 -0.055 RESID 10 (A): C 176.191 176.191 179.696 -3.505 RESID 10 (A): CA 54.600 54.600 54.406 0.194 RESID 10 (A): CB 17.562 17.562 18.010 -0.448 RESID 10 (A): H 8.212 8.212 7.553 0.659 RESID 11 (L): N 119.442 119.442 120.704 -1.262 RESID 11 (L): HA 3.937 3.937 3.958 -0.021 RESID 11 (L): C 176.694 176.694 178.697 -2.003 RESID 11 (L): CA 57.800 57.800 58.465 -0.665 RESID 11 (L): CB 41.222 41.222 42.213 -0.991 RESID 11 (L): H 8.065 8.065 7.866 0.199 RESID 12 (V): N 118.323 118.323 115.831 2.492 RESID 12 (V): HA 3.640 3.640 3.506 0.134 RESID 12 (V): C 176.536 176.536 177.559 -1.023 RESID 12 (V): CA 65.400 65.400 66.928 -1.528 RESID 12 (V): CB 31.135 31.135 31.310 -0.175 RESID 12 (V): H 8.051 8.051 8.172 -0.121 RESID 13 (T): N 118.298 118.298 117.408 0.890 RESID 13 (T): HA 4.660 4.660 3.842 0.818 RESID 13 (T): C 173.734 173.734 176.407 -2.673 RESID 13 (T): CA 66.300 66.300 66.877 -0.577 RESID 13 (T): CB 67.775 67.775 68.682 -0.907 RESID 13 (T): H 7.944 7.944 7.804 0.140 RESID 14 (F): N 121.328 121.328 121.585 -0.257 RESID 14 (F): HA 4.340 4.340 4.083 0.257 RESID 14 (F): C 174.783 174.783 177.756 -2.973 RESID 14 (F): CA 60.500 60.500 61.274 -0.774 RESID 14 (F): CB 38.626 38.626 38.687 -0.061 RESID 14 (F): H 8.567 8.567 8.175 0.392 RESID 15 (G): N 106.871 106.871 106.843 0.028 RESID 15 (G): C 172.858 172.858 176.148 -3.290 RESID 15 (G): CA 46.900 46.900 47.112 -0.212 RESID 15 (G): H 8.475 8.475 8.560 -0.085 RESID 16 (S): N 116.214 116.214 117.972 -1.758 RESID 16 (S): HA 4.280 4.280 4.162 0.118 RESID 16 (S): CA 60.300 60.300 61.579 -1.279 RESID 16 (S): CB 62.879 62.879 62.992 -0.112 RESID 16 (S): H 7.963 7.963 8.010 -0.047 RESID 17 (I): N 121.024 121.024 120.600 0.424 RESID 17 (I): HA 3.946 3.946 3.693 0.253 RESID 17 (I): C 173.935 173.935 178.887 -4.952 RESID 17 (I): CA 63.100 63.100 65.173 -2.073 RESID 17 (I): CB 38.107 38.107 37.271 0.836 RESID 17 (I): H 7.676 7.676 8.661 -0.985 RESID 18 (F): N 117.142 117.142 118.942 -1.800 RESID 18 (F): HA 4.430 4.430 4.115 0.315 RESID 18 (F): C 173.504 173.504 177.672 -4.168 RESID 18 (F): CA 58.500 58.500 60.861 -2.361 RESID 18 (F): CB 38.774 38.774 38.139 0.635 RESID 18 (F): H 7.703 7.703 8.293 -0.590 RESID 19 (G): N 107.303 107.303 105.050 2.253 RESID 19 (G): C 171.593 171.593 174.129 -2.536 RESID 19 (G): CA 45.600 45.600 46.401 -0.801 RESID 19 (G): H 7.722 7.722 7.617 0.105 RESID 20 (Y): N 119.862 119.862 118.542 1.320 RESID 20 (Y): HA 4.392 4.392 4.372 0.020 RESID 20 (Y): C 173.174 173.174 174.060 -0.886 RESID 20 (Y): CA 58.500 58.500 59.397 -0.897 RESID 20 (Y): CB 38.404 38.404 40.193 -1.789 RESID 20 (Y): H 7.880 7.880 8.018 -0.138 RESID 21 (K): N 122.335 122.335 116.573 5.762 RESID 21 (K): HA 4.390 4.390 4.621 -0.231 RESID 21 (K): C 173.547 173.547 174.267 -0.720 RESID 21 (K): CA 55.800 55.800 55.740 0.059 RESID 21 (K): CB 32.396 32.396 33.817 -1.421 RESID 21 (K): H 7.934 7.934 7.791 0.143 RESID 22 (R): N 120.612 120.612 119.948 0.664 RESID 22 (R): C 173.547 173.547 175.535 -1.988 RESID 22 (R): CA 55.834 55.834 56.675 -0.841 RESID 22 (R): CB 30.101 30.101 31.923 -1.822 RESID 22 (R): H 7.905 7.905 8.687 -0.782 RESID 23 (R): N 121.748 121.748 119.559 2.189 RESID 23 (R): HA 4.310 4.310 4.295 0.015 RESID 23 (R): C 173.863 173.863 175.379 -1.516 RESID 23 (R): CA 55.800 55.800 55.961 -0.161 RESID 23 (R): CB 30.245 30.245 31.284 -1.038 RESID 23 (R): H 8.175 8.175 8.262 -0.087 RESID 24 (G): N 109.528 109.528 112.543 -3.015 RESID 24 (G): C 171.752 171.752 173.762 -2.010 RESID 24 (G): CA 44.900 44.900 45.249 -0.349 RESID 24 (G): H 8.264 8.264 8.448 -0.184 RESID 25 (G): N 108.563 108.563 107.689 0.874 RESID 25 (G): C 171.701 171.701 173.699 -1.998 RESID 25 (G): CA 44.600 44.600 44.451 0.149 RESID 25 (G): H 8.208 8.208 8.256 -0.048 RESID 26 (V): N 121.164 121.164 118.755 2.409 RESID 26 (V): HA 4.010 4.010 3.896 0.114 RESID 26 (V): C 175.888 175.888 173.802 2.086 RESID 26 (V): CA 63.900 63.900 61.910 1.990 RESID 26 (V): CB 30.690 30.690 32.005 -1.315 RESID 26 (V): H 8.485 8.485 7.953 0.532 RESID 27 (P): C 177.660 177.660 177.280 0.380 RESID 27 (P): CA 61.847 61.847 63.137 -1.290 RESID 28 (S): N 116.023 116.023 111.967 4.056 RESID 28 (S): HA 4.280 4.280 4.062 0.218 RESID 28 (S): CA 61.100 61.100 61.127 -0.027 RESID 28 (S): H 7.948 7.948 8.577 -0.629 RESID 29 (L): N 124.029 124.029 123.117 0.912 RESID 29 (L): HA 4.170 4.170 3.974 0.196 RESID 29 (L): C 176.132 176.132 178.490 -2.358 RESID 29 (L): CA 57.500 57.500 58.364 -0.864 RESID 29 (L): CB 42.038 42.038 42.103 -0.065 RESID 29 (L): H 8.201 8.201 8.463 -0.262 RESID 30 (I): N 117.098 117.098 115.428 1.670 RESID 30 (I): HA 4.370 4.370 3.605 0.765 RESID 30 (I): C 176.478 176.478 177.439 -0.961 RESID 30 (I): CA 63.079 63.079 64.860 -1.781 RESID 30 (I): CB 36.973 36.973 36.746 0.227 RESID 30 (I): H 7.662 7.662 7.790 -0.128 RESID 31 (A): N 122.447 122.447 122.870 -0.423 RESID 31 (A): HA 4.034 4.034 4.153 -0.119 RESID 31 (A): C 177.067 177.067 179.912 -2.845 RESID 31 (A): CA 55.962 55.962 55.240 0.722 RESID 31 (A): CB 17.856 17.856 17.864 -0.008 RESID 31 (A): H 8.096 8.096 8.131 -0.035 RESID 32 (G): N 104.056 104.056 106.728 -2.672 RESID 32 (G): C 174.251 174.251 176.172 -1.921 RESID 32 (G): CA 46.500 46.500 46.770 -0.270 RESID 32 (G): H 8.123 8.123 8.175 -0.052 RESID 33 (L): N 123.250 123.250 123.348 -0.098 RESID 33 (L): HA 3.857 3.857 4.055 -0.198 RESID 33 (L): C 176.033 176.033 178.632 -2.599 RESID 33 (L): CA 56.668 56.668 58.361 -1.693 RESID 33 (L): CB 41.721 41.721 42.069 -0.347 RESID 33 (L): H 7.914 7.914 7.997 -0.083 RESID 34 (F): N 119.757 119.757 118.821 0.936 RESID 34 (F): HA 4.200 4.200 4.028 0.172 RESID 34 (F): C 174.374 174.374 177.978 -3.604 RESID 34 (F): CA 59.876 59.876 62.724 -2.848 RESID 34 (F): CB 38.834 38.834 38.407 0.427 RESID 34 (F): H 8.287 8.287 8.475 -0.188 RESID 35 (V): N 117.791 117.791 118.646 -0.855 RESID 35 (V): HA 3.610 3.610 3.604 0.006 RESID 35 (V): C 176.205 176.205 178.350 -2.145 RESID 35 (V): CA 64.559 64.559 67.705 -3.146 RESID 35 (V): CB 31.432 31.432 31.269 0.163 RESID 35 (V): H 8.235 8.235 8.454 -0.219 RESID 36 (G): N 108.551 108.551 107.351 1.200 RESID 36 (G): C 173.749 173.749 175.960 -2.211 RESID 36 (G): CA 46.083 46.083 47.544 -1.461 RESID 36 (G): H 8.178 8.178 8.273 -0.095 RESID 37 (C): N 121.173 121.173 121.131 0.042 RESID 37 (C): HA 4.180 4.180 4.055 0.125 RESID 37 (C): C 173.710 173.710 176.756 -3.046 RESID 37 (C): CA 63.000 63.000 64.642 -1.642 RESID 37 (C): CB 60.283 60.283 27.545 32.738 RESID 37 (C): H 8.253 8.253 8.264 -0.011 RESID 38 (L): N 120.283 120.283 120.036 0.247 RESID 38 (L): HA 4.060 4.060 3.845 0.215 RESID 38 (L): C 176.679 176.679 179.337 -2.658 RESID 38 (L): CA 56.027 56.027 58.015 -1.988 RESID 38 (L): CB 41.464 41.464 41.066 0.398 RESID 38 (L): H 7.965 7.965 8.319 -0.354 RESID 39 (A): N 122.249 122.249 120.945 1.304 RESID 39 (A): HA 4.142 4.142 4.056 0.086 RESID 39 (A): C 177.915 177.915 179.673 -1.758 RESID 39 (A): CA 53.717 53.717 55.356 -1.639 RESID 39 (A): CB 17.985 17.985 18.220 -0.235 RESID 39 (A): H 8.066 8.066 8.362 -0.296 RESID 40 (G): N 107.377 107.377 107.447 -0.070 RESID 40 (G): C 172.527 172.527 176.112 -3.585 RESID 40 (G): CA 45.450 45.450 47.232 -1.782 RESID 40 (G): H 8.172 8.172 8.176 -0.004 RESID 41 (Y): N 122.409 122.409 123.069 -0.660 RESID 41 (Y): HA 3.799 3.799 3.960 -0.161 RESID 41 (Y): C 174.208 174.208 178.546 -4.338 RESID 41 (Y): CA 59.245 59.245 60.591 -1.346 RESID 41 (Y): CB 37.936 37.936 38.048 -0.112 RESID 41 (Y): H 7.800 7.800 8.605 -0.805 RESID 42 (G): N 106.935 106.935 105.724 1.211 RESID 42 (G): C 172.642 172.642 175.761 -3.119 RESID 42 (G): CA 46.265 46.265 46.883 -0.618 RESID 42 (G): H 8.199 8.199 8.242 -0.043 RESID 43 (A): N 123.018 123.018 124.117 -1.099 RESID 43 (A): HA 4.150 4.150 4.101 0.049 RESID 43 (A): C 176.398 176.398 179.692 -3.294 RESID 43 (A): CA 52.883 52.883 54.600 -1.717 RESID 43 (A): CB 18.241 18.241 18.470 -0.229 RESID 43 (A): H 7.758 7.758 8.216 -0.458 RESID 44 (Y): N 119.664 119.664 117.500 2.164 RESID 44 (Y): HA 4.318 4.318 4.352 -0.034 RESID 44 (Y): C 174.180 174.180 177.874 -3.694 RESID 44 (Y): CA 58.593 58.593 60.298 -1.705 RESID 44 (Y): CB 38.192 38.192 38.597 -0.405 RESID 44 (Y): H 7.920 7.920 8.115 -0.195 RESID 45 (R): N 119.516 119.516 118.977 0.539 RESID 45 (R): HA 3.930 3.930 4.158 -0.228 RESID 45 (R): C 174.423 174.423 176.785 -2.362 RESID 45 (R): CA 56.027 56.027 57.928 -1.901 RESID 45 (R): CB 30.173 30.173 30.676 -0.503 RESID 45 (R): H 7.956 7.956 7.853 0.103 RESID 46 (V): N 116.437 116.437 117.281 -0.844 RESID 46 (V): HA 4.060 4.060 3.780 0.280 RESID 46 (V): C 173.806 173.806 175.736 -1.930 RESID 46 (V): CA 62.300 62.300 63.683 -1.383 RESID 46 (V): CB 31.521 31.521 29.777 1.744 RESID 46 (V): H 7.489 7.489 7.891 -0.402 RESID 47 (S): N 117.185 117.185 115.942 1.243 RESID 47 (S): HA 4.401 4.401 4.424 -0.023 RESID 47 (S): C 172.074 172.074 175.791 -3.717 RESID 47 (S): CA 58.133 58.133 59.639 -1.506 RESID 47 (S): CB 63.468 63.468 63.904 -0.436 RESID 47 (S): H 7.728 7.728 8.465 -0.737 RESID 48 (N): N 121.049 121.049 119.108 1.941 RESID 48 (N): HA 4.590 4.590 4.745 -0.155 RESID 48 (N): CA 53.600 53.600 53.113 0.487 RESID 48 (N): CB 38.641 38.641 38.962 -0.321 RESID 48 (N): H 8.228 8.228 8.404 -0.176 RESID 49 (D): N 120.276 120.276 118.249 2.027 RESID 49 (D): HA 4.530 4.530 4.396 0.134 RESID 49 (D): CA 54.202 54.202 55.375 -1.173 RESID 49 (D): CB 40.374 40.374 39.680 0.694 RESID 49 (D): H 8.192 8.192 8.559 -0.367 RESID 50 (K): N 120.660 120.660 121.467 -0.807 RESID 50 (K): HA 4.200 4.200 4.483 -0.283 RESID 50 (K): C 173.474 173.474 176.017 -2.543 RESID 50 (K): CA 56.300 56.300 55.790 0.510 RESID 50 (K): CB 32.034 32.034 34.009 -1.975 RESID 50 (K): H 8.003 8.003 7.865 0.138 RESID 51 (R): N 121.278 121.278 119.512 1.766 RESID 51 (R): HA 4.200 4.200 4.514 -0.314 RESID 51 (R): C 173.303 173.303 175.623 -2.320 RESID 51 (R): CA 56.283 56.283 57.231 -0.948 RESID 51 (R): CB 30.238 30.238 31.086 -0.848 RESID 51 (R): H 8.091 8.091 8.774 -0.683 RESID 52 (D): N 121.185 121.185 121.247 -0.062 RESID 52 (D): HA 4.615 4.615 4.904 -0.289 RESID 52 (D): C 173.777 173.777 175.761 -1.984 RESID 52 (D): CA 53.979 53.979 53.179 0.800 RESID 52 (D): CB 40.245 40.245 42.584 -2.339 RESID 52 (D): H 8.261 8.261 8.229 0.032 RESID 53 (V): N 121.902 121.902 122.987 -1.085 RESID 53 (V): HA 3.950 3.950 4.073 -0.123 RESID 53 (V): C 173.279 173.279 176.598 -3.319 RESID 53 (V): CA 63.176 63.176 62.535 0.641 RESID 53 (V): CB 32.099 32.099 29.668 2.431 RESID 53 (V): H 7.997 7.997 8.576 -0.579 RESID 54 (K): N 123.522 123.522 124.958 -1.436 RESID 54 (K): HA 4.260 4.260 4.171 0.089 RESID 54 (K): C 174.481 174.481 177.831 -3.350 RESID 54 (K): CA 56.347 56.347 59.302 -2.955 RESID 54 (K): CB 32.099 32.099 32.558 -0.459 RESID 54 (K): H 8.054 8.054 8.053 0.001 RESID 55 (V): N 120.647 120.647 122.425 -1.778 RESID 55 (V): HA 3.947 3.947 3.802 0.145 RESID 55 (V): C 174.955 174.955 178.338 -3.383 RESID 55 (V): CA 64.600 64.600 65.648 -1.048 RESID 55 (V): CB 31.877 31.877 30.807 1.070 RESID 55 (V): H 8.225 8.225 8.593 -0.368 RESID 56 (S): N 117.785 117.785 113.983 3.802 RESID 56 (S): HA 4.390 4.390 4.152 0.238 RESID 56 (S): C 172.300 172.300 176.602 -4.302 RESID 56 (S): CA 60.000 60.000 62.161 -2.161 RESID 56 (S): CB 62.879 62.879 62.855 0.024 RESID 56 (S): H 8.260 8.260 8.479 -0.219 RESID 57 (L): N 123.318 123.318 122.435 0.883 RESID 57 (L): HA 4.090 4.090 4.072 0.018 RESID 57 (L): C 175.932 175.932 178.675 -2.743 RESID 57 (L): CA 57.502 57.502 57.781 -0.279 RESID 57 (L): CB 41.721 41.721 40.908 0.813 RESID 57 (L): H 8.091 8.091 7.844 0.247 RESID 58 (F): N 118.020 118.020 117.760 0.260 RESID 58 (F): HA 4.330 4.330 4.392 -0.062 RESID 58 (F): C 174.912 174.912 178.412 -3.500 RESID 58 (F): CA 60.600 60.600 62.141 -1.541 RESID 58 (F): CB 38.552 38.552 38.561 -0.009 RESID 58 (F): H 8.066 8.066 8.539 -0.473 RESID 59 (T): N 115.324 115.324 117.423 -2.099 RESID 59 (T): HA 4.310 4.310 4.178 0.132 RESID 59 (T): C 173.380 173.380 176.311 -2.931 RESID 59 (T): CA 66.313 66.313 67.317 -1.004 RESID 59 (T): CB 67.700 67.700 68.755 -1.055 RESID 59 (T): H 8.287 8.287 8.267 0.020 RESID 60 (A): N 123.621 123.621 124.773 -1.152 RESID 60 (A): HA 4.280 4.280 4.189 0.091 RESID 60 (A): C 176.978 176.978 179.291 -2.313 RESID 60 (A): CA 55.100 55.100 55.305 -0.205 RESID 60 (A): CB 17.728 17.728 18.153 -0.425 RESID 60 (A): H 7.983 7.983 8.408 -0.425 RESID 61 (F): N 118.520 118.520 119.519 -0.999 RESID 61 (F): HA 4.260 4.260 4.132 0.128 RESID 61 (F): C 175.369 175.369 177.598 -2.229 RESID 61 (F): CA 60.179 60.179 61.305 -1.126 RESID 61 (F): CB 38.706 38.706 38.930 -0.224 RESID 61 (F): H 8.007 8.007 8.347 -0.340 RESID 62 (F): N 122.314 122.314 119.346 2.968 RESID 62 (F): HA 4.000 4.000 4.149 -0.149 RESID 62 (F): C 174.697 174.697 177.101 -2.404 RESID 62 (F): CA 60.517 60.517 61.581 -1.064 RESID 62 (F): CB 38.770 38.770 39.204 -0.434 RESID 62 (F): H 8.546 8.546 8.268 0.278 RESID 63 (L): N 119.399 119.399 121.042 -1.643 RESID 63 (L): HA 3.870 3.870 3.718 0.152 RESID 63 (L): C 175.774 175.774 178.681 -2.907 RESID 63 (L): CA 56.925 56.925 58.875 -1.950 RESID 63 (L): CB 41.207 41.207 41.689 -0.482 RESID 63 (L): H 8.396 8.396 8.439 -0.043 RESID 64 (A): N 120.221 120.221 119.909 0.312 RESID 64 (A): HA 3.960 3.960 3.770 0.190 RESID 64 (A): C 177.267 177.267 179.647 -2.380 RESID 64 (A): CA 54.600 54.600 55.355 -0.755 RESID 64 (A): CB 17.784 17.784 17.781 0.003 RESID 64 (A): H 8.025 8.025 8.227 -0.202 RESID 65 (T): N 113.648 113.648 114.707 -1.059 RESID 65 (T): HA 3.980 3.980 3.776 0.204 RESID 65 (T): CA 66.291 66.291 66.964 -0.673 RESID 65 (T): CB 67.914 67.914 68.464 -0.550 RESID 65 (T): H 7.717 7.717 7.803 -0.086 RESID 66 (I): N 120.291 120.291 119.834 0.457 RESID 66 (I): HA 3.740 3.740 3.651 0.089 RESID 66 (I): C 174.951 174.951 177.280 -2.329 RESID 66 (I): CA 64.880 64.880 63.252 1.627 RESID 66 (I): CB 37.166 37.166 37.935 -0.769 RESID 66 (I): H 7.738 7.738 7.589 0.149 RESID 67 (M): N 117.618 117.618 117.311 0.307 RESID 67 (M): HA 4.220 4.220 4.129 0.091 RESID 67 (M): C 175.142 175.142 176.962 -1.820 RESID 67 (M): CA 56.723 56.723 57.604 -0.881 RESID 67 (M): CB 31.951 31.951 33.808 -1.857 RESID 67 (M): H 7.823 7.823 7.911 -0.088 RESID 68 (G): N 107.110 107.110 105.059 2.051 RESID 68 (G): C 172.260 172.260 172.829 -0.569 RESID 68 (G): CA 45.800 45.800 44.791 1.009 RESID 68 (G): H 7.937 7.937 8.226 -0.289 RESID 69 (V): N 120.431 120.431 118.882 1.549 RESID 69 (V): HA 4.220 4.220 4.668 -0.448 RESID 69 (V): CA 63.900 63.900 61.615 2.285 RESID 69 (V): CB 31.506 31.506 33.385 -1.879 RESID 69 (V): H 7.697 7.697 8.065 -0.368 RESID 70 (R): N 121.420 121.420 119.807 1.613 RESID 70 (R): HA 3.810 3.810 4.419 -0.609 RESID 70 (R): CA 56.400 56.400 56.124 0.276 RESID 70 (R): CB 30.097 30.097 30.913 -0.816 RESID 70 (R): H 7.889 7.889 8.492 -0.603 RESID 71 (F): N 119.949 119.949 120.057 -0.108 RESID 71 (F): HA 4.510 4.510 4.730 -0.220 RESID 71 (F): CA 58.600 58.600 57.147 1.453 RESID 71 (F): CB 39.145 39.145 38.719 0.426 RESID 71 (F): H 8.101 8.101 7.764 0.337 RESID 72 (K): N 122.193 122.193 124.610 -2.417 RESID 72 (K): CA 56.800 56.800 56.474 0.326 RESID 72 (K): CB 32.322 32.322 34.393 -2.071 RESID 72 (K): H 8.090 8.090 7.751 0.339 RESID 73 (R): N 119.650 119.650 124.223 -4.573 RESID 73 (R): CA 56.089 56.089 55.822 0.267 RESID 73 (R): CB 30.171 30.171 30.464 -0.293 RESID 73 (R): H 8.052 8.052 8.646 -0.594 RESID 74 (S): N 115.734 115.734 115.949 -0.215 RESID 74 (S): CA 58.355 58.355 58.930 -0.575 RESID 74 (S): CB 63.404 63.404 63.257 0.147 RESID 74 (S): H 7.912 7.912 8.500 -0.588 RESID 75 (K): N 122.370 122.370 120.874 1.496 RESID 75 (K): CA 56.135 56.135 56.102 0.032 RESID 75 (K): CB 32.175 32.175 33.757 -1.582 RESID 75 (K): H 8.067 8.067 7.799 0.268 RESID 77 (I): N 119.592 119.592 114.986 4.606 RESID 77 (I): HA 3.810 3.810 3.751 0.059 RESID 77 (I): CA 64.900 64.900 61.279 3.621 RESID 77 (I): CB 39.145 39.145 35.348 3.797 RESID 77 (I): H 7.837 7.837 8.075 -0.238 RESID 78 (M): N 121.645 121.645 117.009 4.636 RESID 78 (M): CA 52.982 52.982 55.643 -2.661 RESID 78 (M): CB 32.173 32.173 32.668 -0.495 RESID 78 (M): H 7.950 7.950 7.518 0.432 RESID 79 (P): HA 4.140 4.140 4.351 -0.211 RESID 79 (P): C 173.921 173.921 177.988 -4.067 RESID 79 (P): CA 62.800 62.800 64.549 -1.749 RESID 79 (P): CB 31.136 31.136 32.003 -0.867 RESID 80 (A): N 124.431 124.431 122.059 2.372 RESID 80 (A): HA 4.400 4.400 4.012 0.388 RESID 80 (A): C 176.234 176.234 179.909 -3.675 RESID 80 (A): CA 53.300 53.300 55.021 -1.721 RESID 80 (A): CB 18.498 18.498 18.074 0.424 RESID 80 (A): H 8.320 8.320 8.283 0.037 RESID 81 (G): N 106.834 106.834 106.905 -0.071 RESID 81 (G): C 172.398 172.398 176.132 -3.734 RESID 81 (G): CA 45.600 45.600 47.097 -1.497 RESID 81 (G): H 8.458 8.458 8.228 0.230 RESID 82 (L): N 121.043 121.043 122.152 -1.109 RESID 82 (L): HA 4.200 4.200 4.020 0.180 RESID 82 (L): C 174.783 174.783 178.635 -3.852 RESID 82 (L): CA 56.300 56.300 57.832 -1.532 RESID 82 (L): CB 42.106 42.106 42.024 0.082 RESID 82 (L): H 7.687 7.687 7.461 0.226 RESID 83 (V): N 114.737 114.737 118.103 -3.366 RESID 83 (V): HA 3.980 3.980 3.583 0.397 RESID 83 (V): C 173.634 173.634 177.964 -4.330 RESID 83 (V): CA 62.400 62.400 66.222 -3.822 RESID 83 (V): CB 31.585 31.585 30.929 0.656 RESID 83 (V): H 7.602 7.602 7.837 -0.235 RESID 84 (A): N 124.320 124.320 121.741 2.579 RESID 84 (A): HA 4.150 4.150 4.172 -0.022 RESID 84 (A): C 175.746 175.746 179.749 -4.003 RESID 84 (A): CA 53.300 53.300 55.201 -1.901 RESID 84 (A): CB 18.241 18.241 18.147 0.094 RESID 84 (A): H 7.891 7.891 8.258 -0.367 RESID 85 (G): N 106.807 106.807 108.406 -1.599 RESID 85 (G): C 171.752 171.752 176.190 -4.438 RESID 85 (G): CA 45.249 45.249 46.998 -1.749 RESID 85 (G): H 8.204 8.204 8.144 0.060 RESID 86 (L): N 121.266 121.266 122.731 -1.465 RESID 86 (L): HA 4.380 4.380 4.132 0.248 RESID 86 (L): C 173.702 173.702 178.620 -4.918 RESID 86 (L): CA 55.000 55.000 57.720 -2.720 RESID 86 (L): CB 42.298 42.298 41.064 1.234 RESID 86 (L): H 7.718 7.718 8.254 -0.536 RESID 87 (S): N 115.658 115.658 115.256 0.402 RESID 87 (S): HA 4.370 4.370 4.085 0.285 RESID 87 (S): C 172.479 172.479 176.744 -4.265 RESID 87 (S): CA 57.200 57.200 61.907 -4.707 RESID 87 (S): CB 64.174 64.174 63.053 1.121 RESID 87 (S): H 7.659 7.659 8.140 -0.481 RESID 88 (L): N 123.720 123.720 122.835 0.885 RESID 88 (L): HA 4.600 4.600 3.928 0.672 RESID 88 (L): C 175.932 175.932 178.525 -2.593 RESID 88 (L): CA 57.600 57.600 58.325 -0.725 RESID 88 (L): CB 41.400 41.400 42.005 -0.605 RESID 88 (L): H 8.733 8.733 8.160 0.573 RESID 89 (M): N 116.684 116.684 118.289 -1.605 RESID 89 (M): HA 4.280 4.280 3.903 0.377 RESID 89 (M): C 175.789 175.789 178.541 -2.752 RESID 89 (M): CA 56.915 56.915 59.106 -2.192 RESID 89 (M): CB 31.007 31.007 32.405 -1.398 RESID 89 (M): H 8.342 8.342 8.154 0.188 RESID 90 (M): N 119.182 119.182 118.719 0.463 RESID 90 (M): HA 4.110 4.110 3.988 0.122 RESID 90 (M): C 175.588 175.588 178.727 -3.139 RESID 90 (M): CA 57.951 57.951 59.697 -1.746 RESID 90 (M): CB 32.226 32.226 32.700 -0.474 RESID 90 (M): H 7.720 7.720 7.955 -0.235 RESID 91 (I): N 119.077 119.077 120.006 -0.929 RESID 91 (I): HA 4.110 4.110 3.588 0.522 RESID 91 (I): C 174.634 174.634 177.950 -3.316 RESID 91 (I): CA 64.100 64.100 65.754 -1.653 RESID 91 (I): CB 37.143 37.143 37.713 -0.570 RESID 91 (I): H 7.662 7.662 8.088 -0.426 RESID 92 (L): N 119.646 119.646 119.197 0.449 RESID 92 (L): HA 4.530 4.530 3.896 0.634 RESID 92 (L): C 175.430 175.430 179.129 -3.699 RESID 92 (L): CA 57.800 57.800 57.983 -0.182 RESID 92 (L): CB 40.758 40.758 41.797 -1.039 RESID 92 (L): H 8.142 8.142 8.269 -0.127 RESID 93 (R): N 116.394 116.394 119.526 -3.132 RESID 93 (R): HA 4.140 4.140 4.087 0.053 RESID 93 (R): C 175.961 175.961 178.671 -2.710 RESID 93 (R): CA 59.100 59.100 58.736 0.364 RESID 93 (R): CB 29.404 29.404 29.607 -0.203 RESID 93 (R): H 7.893 7.893 7.920 -0.027 RESID 94 (L): N 119.114 119.114 120.481 -1.367 RESID 94 (L): HA 4.110 4.110 4.020 0.090 RESID 94 (L): C 175.889 175.889 179.591 -3.702 RESID 94 (L): CA 57.300 57.300 58.753 -1.453 RESID 94 (L): CB 41.296 41.296 41.995 -0.699 RESID 94 (L): H 7.622 7.622 8.041 -0.419 RESID 95 (V): N 117.704 117.704 118.970 -1.266 RESID 95 (V): HA 3.530 3.530 3.741 -0.211 RESID 95 (V): C 175.042 175.042 177.771 -2.729 RESID 95 (V): CA 66.419 66.419 65.371 1.048 RESID 95 (V): CB 31.357 31.357 31.884 -0.527 RESID 95 (V): H 8.026 8.026 7.495 0.531 RESID 96 (L): N 117.185 117.185 121.435 -4.250 RESID 96 (L): HA 3.980 3.980 4.015 -0.035 RESID 96 (L): C 176.579 176.579 178.426 -1.847 RESID 96 (L): CA 56.800 56.800 57.478 -0.678 RESID 96 (L): CB 40.951 40.951 40.866 0.085 RESID 96 (L): H 7.893 7.893 7.782 0.111 RESID 97 (L): N 118.471 118.471 117.514 0.957 RESID 97 (L): HA 4.180 4.180 3.965 0.215 RESID 97 (L): C 175.802 175.802 178.963 -3.161 RESID 97 (L): CA 56.300 56.300 57.380 -1.079 RESID 97 (L): CB 41.592 41.592 41.692 -0.100 RESID 97 (L): H 7.545 7.545 7.578 -0.033 RESID 98 (L): N 118.162 118.162 118.132 0.030 RESID 98 (L): HA 4.230 4.230 4.133 0.097 RESID 98 (L): C 174.174 174.174 178.139 -3.965 RESID 98 (L): CA 56.283 56.283 56.955 -0.672 RESID 98 (L): CB 42.362 42.362 42.470 -0.108 RESID 98 (L): H 7.688 7.688 7.617 0.071 N HA C CA CB H RESID 3 (L): 0.387 ----- 0.200 3.661 -2.353 -0.427 RESID 4 (I): -1.275 -0.515 -0.257 3.712 -3.467 -0.178 RESID 5 (G): -4.483 ----- -0.600 2.377 ----- -0.176 RESID 6 (F): 1.542 0.094 -2.348 0.211 -0.474 -0.521 RESID 7 (G): 0.298 ----- -4.051 -0.457 ----- 0.104 RESID 8 (Y): -0.640 0.056 -3.696 -0.036 -0.132 0.368 RESID 9 (A): -0.224 0.075 -0.600 -0.041 -0.152 -0.375 RESID 10 (A): 1.165 -0.055 -3.505 0.194 -0.448 0.659 RESID 11 (L): -1.262 -0.021 -2.003 -0.665 -0.991 0.199 RESID 12 (V): 2.492 0.134 -1.023 -1.528 -0.175 -0.121 RESID 13 (T): 0.890 0.818 -2.673 -0.577 -0.907 0.140 RESID 14 (F): -0.257 0.257 -2.973 -0.774 -0.061 0.392 RESID 15 (G): 0.028 ----- -3.290 -0.212 ----- -0.085 RESID 16 (S): -1.758 0.118 ----- -1.279 -0.112 -0.047 RESID 17 (I): 0.424 0.253 -4.952 -2.073 0.836 -0.985 RESID 18 (F): -1.800 0.315 -4.168 -2.361 0.635 -0.590 RESID 19 (G): 2.253 ----- -2.536 -0.801 ----- 0.105 RESID 20 (Y): 1.320 0.020 -0.886 -0.897 -1.789 -0.138 RESID 21 (K): 5.762 -0.231 -0.720 0.059 -1.421 0.143 RESID 22 (R): 0.664 ----- -1.988 -0.841 -1.822 -0.782 RESID 23 (R): 2.189 0.015 -1.516 -0.161 -1.038 -0.087 RESID 24 (G): -3.015 ----- -2.010 -0.349 ----- -0.184 RESID 25 (G): 0.874 ----- -1.998 0.149 ----- -0.048 RESID 26 (V): 2.409 0.114 2.086 1.990 -1.315 0.532 RESID 27 (P): ----- ----- 0.380 -1.290 ----- ----- RESID 28 (S): 4.056 0.218 ----- -0.027 ----- -0.629 RESID 29 (L): 0.912 0.196 -2.358 -0.864 -0.065 -0.262 RESID 30 (I): 1.670 0.765 -0.961 -1.781 0.227 -0.128 RESID 31 (A): -0.423 -0.119 -2.845 0.722 -0.008 -0.035 RESID 32 (G): -2.672 ----- -1.921 -0.270 ----- -0.052 RESID 33 (L): -0.098 -0.198 -2.599 -1.693 -0.347 -0.083 RESID 34 (F): 0.936 0.172 -3.604 -2.848 0.427 -0.188 RESID 35 (V): -0.855 0.006 -2.145 -3.146 0.163 -0.219 RESID 36 (G): 1.200 ----- -2.211 -1.461 ----- -0.095 RESID 37 (C): 0.042 0.125 -3.046 -1.642 32.738 -0.011 RESID 38 (L): 0.247 0.215 -2.658 -1.988 0.398 -0.354 RESID 39 (A): 1.304 0.086 -1.758 -1.639 -0.235 -0.296 RESID 40 (G): -0.070 ----- -3.585 -1.782 ----- -0.004 RESID 41 (Y): -0.660 -0.161 -4.338 -1.346 -0.112 -0.805 RESID 42 (G): 1.211 ----- -3.119 -0.618 ----- -0.043 RESID 43 (A): -1.099 0.049 -3.294 -1.717 -0.229 -0.458 RESID 44 (Y): 2.164 -0.034 -3.694 -1.705 -0.405 -0.195 RESID 45 (R): 0.539 -0.228 -2.362 -1.901 -0.503 0.103 RESID 46 (V): -0.844 0.280 -1.930 -1.383 1.744 -0.402 RESID 47 (S): 1.243 -0.023 -3.717 -1.506 -0.436 -0.737 RESID 48 (N): 1.941 -0.155 ----- 0.487 -0.321 -0.176 RESID 49 (D): 2.027 0.134 ----- -1.173 0.694 -0.367 RESID 50 (K): -0.807 -0.283 -2.543 0.510 -1.975 0.138 RESID 51 (R): 1.766 -0.314 -2.320 -0.948 -0.848 -0.683 RESID 52 (D): -0.062 -0.289 -1.984 0.800 -2.339 0.032 RESID 53 (V): -1.085 -0.123 -3.319 0.641 2.431 -0.579 RESID 54 (K): -1.436 0.089 -3.350 -2.955 -0.459 0.001 RESID 55 (V): -1.778 0.145 -3.383 -1.048 1.070 -0.368 RESID 56 (S): 3.802 0.238 -4.302 -2.161 0.024 -0.219 RESID 57 (L): 0.883 0.018 -2.743 -0.279 0.813 0.247 RESID 58 (F): 0.260 -0.062 -3.500 -1.541 -0.009 -0.473 RESID 59 (T): -2.099 0.132 -2.931 -1.004 -1.055 0.020 RESID 60 (A): -1.152 0.091 -2.313 -0.205 -0.425 -0.425 RESID 61 (F): -0.999 0.128 -2.229 -1.126 -0.224 -0.340 RESID 62 (F): 2.968 -0.149 -2.404 -1.064 -0.434 0.278 RESID 63 (L): -1.643 0.152 -2.907 -1.950 -0.482 -0.043 RESID 64 (A): 0.312 0.190 -2.380 -0.755 0.003 -0.202 RESID 65 (T): -1.059 0.204 ----- -0.673 -0.550 -0.086 RESID 66 (I): 0.457 0.089 -2.329 1.627 -0.769 0.149 RESID 67 (M): 0.307 0.091 -1.820 -0.881 -1.857 -0.088 RESID 68 (G): 2.051 ----- -0.569 1.009 ----- -0.289 RESID 69 (V): 1.549 -0.448 ----- 2.285 -1.879 -0.368 RESID 70 (R): 1.613 -0.609 ----- 0.276 -0.816 -0.603 RESID 71 (F): -0.108 -0.220 ----- 1.453 0.426 0.337 RESID 72 (K): -2.417 ----- ----- 0.326 -2.071 0.339 RESID 73 (R): -4.573 ----- ----- 0.267 -0.293 -0.594 RESID 74 (S): -0.215 ----- ----- -0.575 0.147 -0.588 RESID 75 (K): 1.496 ----- ----- 0.032 -1.582 0.268 RESID 77 (I): 4.606 0.059 ----- 3.621 3.797 -0.238 RESID 78 (M): 4.636 ----- ----- -2.661 -0.495 0.432 RESID 79 (P): ----- -0.211 -4.067 -1.749 -0.867 ----- RESID 80 (A): 2.372 0.388 -3.675 -1.721 0.424 0.037 RESID 81 (G): -0.071 ----- -3.734 -1.497 ----- 0.230 RESID 82 (L): -1.109 0.180 -3.852 -1.532 0.082 0.226 RESID 83 (V): -3.366 0.397 -4.330 -3.822 0.656 -0.235 RESID 84 (A): 2.579 -0.022 -4.003 -1.901 0.094 -0.367 RESID 85 (G): -1.599 ----- -4.438 -1.749 ----- 0.060 RESID 86 (L): -1.465 0.248 -4.918 -2.720 1.234 -0.536 RESID 87 (S): 0.402 0.285 -4.265 -4.707 1.121 -0.481 RESID 88 (L): 0.885 0.672 -2.593 -0.725 -0.605 0.573 RESID 89 (M): -1.605 0.377 -2.752 -2.192 -1.398 0.188 RESID 90 (M): 0.463 0.122 -3.139 -1.746 -0.474 -0.235 RESID 91 (I): -0.929 0.522 -3.316 -1.653 -0.570 -0.426 RESID 92 (L): 0.449 0.634 -3.699 -0.182 -1.039 -0.127 RESID 93 (R): -3.132 0.053 -2.710 0.364 -0.203 -0.027 RESID 94 (L): -1.367 0.090 -3.702 -1.453 -0.699 -0.419 RESID 95 (V): -1.266 -0.211 -2.729 1.048 -0.527 0.531 RESID 96 (L): -4.250 -0.035 -1.847 -0.678 0.085 0.111 RESID 97 (L): 0.957 0.215 -3.161 -1.079 -0.100 -0.033 RESID 98 (L): 0.030 0.097 -3.965 -0.672 -0.108 0.071 DATA CS_STAT_INFO N RMS: 1.932 ppm Count: 94 Average Difference: -0.146 +/- 1.937 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 100 Average Difference: -0.083 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 2.945 ppm Count: 81 Average Difference: 2.660 +/- 1.272 ppm DATA CS_STAT_INFO CA RMS: 1.639 ppm Count: 96 Average Difference: 0.689 +/- 1.495 ppm DATA CS_STAT_INFO CB RMS: 3.836 ppm Count: 81 Average Difference: -0.012 +/- 3.859 ppm DATA CS_STAT_INFO HN RMS: 0.368 ppm Count: 94 Average Difference: 0.141 +/- 0.341 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 121.810 -1.274 RESID 2 (D): CA 55.918 55.918 54.507 1.411 RESID 2 (D): CB 37.959 37.959 42.085 -4.126 RESID 2 (D): H 7.863 7.863 8.324 -0.461 RESID 3 (L): N 121.414 121.414 126.082 -4.668 RESID 3 (L): C 176.162 176.162 175.932 0.230 RESID 3 (L): CA 57.600 57.600 54.776 2.824 RESID 3 (L): CB 41.657 41.657 42.306 -0.649 RESID 3 (L): H 8.285 8.285 8.415 -0.130 RESID 4 (I): N 118.854 118.854 121.505 -2.651 RESID 4 (I): HA 3.740 3.740 4.614 -0.874 RESID 4 (I): C 175.228 175.228 175.420 -0.192 RESID 4 (I): CA 64.500 64.500 59.634 4.866 RESID 4 (I): CB 37.102 37.102 40.977 -3.875 RESID 4 (I): H 8.031 8.031 8.079 -0.048 RESID 5 (G): N 107.478 107.478 109.055 -1.577 RESID 5 (G): C 174.424 174.424 175.534 -1.110 RESID 5 (G): CA 47.059 47.059 45.484 1.575 RESID 5 (G): H 8.148 8.148 8.364 -0.216 RESID 6 (F): N 122.774 122.774 126.780 -4.006 RESID 6 (F): HA 4.480 4.480 4.250 0.230 RESID 6 (F): C 175.113 175.113 177.758 -2.645 RESID 6 (F): CA 60.017 60.017 60.910 -0.893 RESID 6 (F): CB 38.774 38.774 39.142 -0.368 RESID 6 (F): H 8.194 8.194 8.345 -0.151 RESID 7 (G): N 107.938 107.938 107.408 0.530 RESID 7 (G): C 171.838 171.838 176.019 -4.181 RESID 7 (G): CA 47.100 47.100 47.600 -0.500 RESID 7 (G): H 8.697 8.697 8.619 0.078 RESID 8 (Y): N 121.785 121.785 123.196 -1.411 RESID 8 (Y): HA 4.150 4.150 4.122 0.028 RESID 8 (Y): C 174.180 174.180 177.662 -3.482 RESID 8 (Y): CA 61.300 61.300 61.123 0.177 RESID 8 (Y): CB 37.959 37.959 38.289 -0.330 RESID 8 (Y): H 8.710 8.710 8.375 0.335 RESID 9 (A): N 120.233 120.233 120.787 -0.554 RESID 9 (A): HA 3.950 3.950 3.883 0.067 RESID 9 (A): C 178.059 178.059 179.337 -1.278 RESID 9 (A): CA 54.872 54.872 54.975 -0.103 RESID 9 (A): CB 17.562 17.562 17.576 -0.014 RESID 9 (A): H 7.843 7.843 8.137 -0.294 RESID 10 (A): N 121.797 121.797 121.117 0.680 RESID 10 (A): HA 3.950 3.950 4.161 -0.211 RESID 10 (A): C 176.191 176.191 179.613 -3.422 RESID 10 (A): CA 54.600 54.600 54.717 -0.117 RESID 10 (A): CB 17.562 17.562 18.361 -0.799 RESID 10 (A): H 8.212 8.212 7.975 0.237 RESID 11 (L): N 119.442 119.442 121.009 -1.567 RESID 11 (L): HA 3.937 3.937 4.074 -0.137 RESID 11 (L): C 176.694 176.694 178.536 -1.842 RESID 11 (L): CA 57.800 57.800 58.146 -0.346 RESID 11 (L): CB 41.222 41.222 42.046 -0.824 RESID 11 (L): H 8.065 8.065 7.903 0.162 RESID 12 (V): N 118.323 118.323 118.702 -0.379 RESID 12 (V): HA 3.640 3.640 3.410 0.230 RESID 12 (V): C 176.536 176.536 177.997 -1.461 RESID 12 (V): CA 65.400 65.400 67.453 -2.053 RESID 12 (V): CB 31.135 31.135 31.134 0.002 RESID 12 (V): H 8.051 8.051 8.244 -0.193 RESID 13 (T): N 118.298 118.298 116.411 1.887 RESID 13 (T): HA 4.660 4.660 3.881 0.779 RESID 13 (T): C 173.734 173.734 176.333 -2.599 RESID 13 (T): CA 66.300 66.300 67.474 -1.174 RESID 13 (T): CB 67.775 67.775 68.747 -0.972 RESID 13 (T): H 7.944 7.944 8.027 -0.083 RESID 14 (F): N 121.328 121.328 121.356 -0.028 RESID 14 (F): HA 4.340 4.340 4.018 0.322 RESID 14 (F): C 174.783 174.783 177.834 -3.051 RESID 14 (F): CA 60.500 60.500 61.529 -1.028 RESID 14 (F): CB 38.626 38.626 38.596 0.030 RESID 14 (F): H 8.567 8.567 8.274 0.293 RESID 15 (G): N 106.871 106.871 105.971 0.900 RESID 15 (G): C 172.858 172.858 176.290 -3.432 RESID 15 (G): CA 46.900 46.900 47.197 -0.297 RESID 15 (G): H 8.475 8.475 8.453 0.022 RESID 16 (S): N 116.214 116.214 117.978 -1.764 RESID 16 (S): HA 4.280 4.280 4.133 0.147 RESID 16 (S): CA 60.300 60.300 61.489 -1.189 RESID 16 (S): CB 62.879 62.879 62.980 -0.101 RESID 16 (S): H 7.963 7.963 8.387 -0.424 RESID 17 (I): N 121.024 121.024 121.131 -0.107 RESID 17 (I): HA 3.946 3.946 3.541 0.405 RESID 17 (I): C 173.935 173.935 178.362 -4.427 RESID 17 (I): CA 63.100 63.100 64.616 -1.516 RESID 17 (I): CB 38.107 38.107 37.753 0.354 RESID 17 (I): H 7.676 7.676 8.334 -0.658 RESID 18 (F): N 117.142 117.142 119.903 -2.761 RESID 18 (F): HA 4.430 4.430 4.287 0.143 RESID 18 (F): C 173.504 173.504 177.400 -3.896 RESID 18 (F): CA 58.500 58.500 61.013 -2.513 RESID 18 (F): CB 38.774 38.774 39.029 -0.255 RESID 18 (F): H 7.703 7.703 8.351 -0.648 RESID 19 (G): N 107.303 107.303 104.061 3.242 RESID 19 (G): C 171.593 171.593 174.010 -2.417 RESID 19 (G): CA 45.600 45.600 45.333 0.267 RESID 19 (G): H 7.722 7.722 7.922 -0.200 RESID 20 (Y): N 119.862 119.862 118.752 1.110 RESID 20 (Y): HA 4.392 4.392 4.070 0.322 RESID 20 (Y): C 173.174 173.174 174.995 -1.821 RESID 20 (Y): CA 58.500 58.500 59.251 -0.751 RESID 20 (Y): CB 38.404 38.404 37.812 0.592 RESID 20 (Y): H 7.880 7.880 7.846 0.034 RESID 21 (K): N 122.335 122.335 126.364 -4.029 RESID 21 (K): HA 4.390 4.390 4.440 -0.050 RESID 21 (K): C 173.547 173.547 175.688 -2.141 RESID 21 (K): CA 55.800 55.800 56.205 -0.405 RESID 21 (K): CB 32.396 32.396 33.245 -0.849 RESID 21 (K): H 7.934 7.934 8.399 -0.465 RESID 22 (R): N 120.612 120.612 121.186 -0.574 RESID 22 (R): C 173.547 173.547 175.804 -2.257 RESID 22 (R): CA 55.834 55.834 55.357 0.477 RESID 22 (R): CB 30.101 30.101 31.836 -1.735 RESID 22 (R): H 7.905 7.905 8.072 -0.167 RESID 23 (R): N 121.748 121.748 120.179 1.569 RESID 23 (R): HA 4.310 4.310 4.501 -0.191 RESID 23 (R): C 173.863 173.863 175.020 -1.157 RESID 23 (R): CA 55.800 55.800 56.134 -0.334 RESID 23 (R): CB 30.245 30.245 31.847 -1.602 RESID 23 (R): H 8.175 8.175 8.975 -0.800 RESID 24 (G): N 109.528 109.528 108.841 0.687 RESID 24 (G): C 171.752 171.752 174.815 -3.063 RESID 24 (G): CA 44.900 44.900 45.569 -0.669 RESID 24 (G): H 8.264 8.264 8.740 -0.476 RESID 25 (G): N 108.563 108.563 108.532 0.031 RESID 25 (G): C 171.701 171.701 174.135 -2.434 RESID 25 (G): CA 44.600 44.600 45.177 -0.577 RESID 25 (G): H 8.208 8.208 8.668 -0.460 RESID 26 (V): N 121.164 121.164 120.216 0.948 RESID 26 (V): HA 4.010 4.010 4.438 -0.428 RESID 26 (V): C 175.888 175.888 174.068 1.820 RESID 26 (V): CA 63.900 63.900 58.001 5.899 RESID 26 (V): CB 30.690 30.690 32.242 -1.552 RESID 26 (V): H 8.485 8.485 7.959 0.526 RESID 27 (P): C 177.660 177.660 177.801 -0.141 RESID 27 (P): CA 61.847 61.847 63.118 -1.272 RESID 28 (S): N 116.023 116.023 114.977 1.046 RESID 28 (S): HA 4.280 4.280 4.051 0.229 RESID 28 (S): CA 61.100 61.100 60.684 0.416 RESID 28 (S): H 7.948 7.948 8.420 -0.472 RESID 29 (L): N 124.029 124.029 121.992 2.037 RESID 29 (L): HA 4.170 4.170 3.930 0.240 RESID 29 (L): C 176.132 176.132 178.839 -2.707 RESID 29 (L): CA 57.500 57.500 58.220 -0.720 RESID 29 (L): CB 42.038 42.038 42.087 -0.049 RESID 29 (L): H 8.201 8.201 7.884 0.317 RESID 30 (I): N 117.098 117.098 115.814 1.284 RESID 30 (I): HA 4.370 4.370 3.656 0.714 RESID 30 (I): C 176.478 176.478 177.364 -0.886 RESID 30 (I): CA 63.079 63.079 64.973 -1.894 RESID 30 (I): CB 36.973 36.973 36.480 0.493 RESID 30 (I): H 7.662 7.662 7.463 0.199 RESID 31 (A): N 122.447 122.447 121.992 0.455 RESID 31 (A): HA 4.034 4.034 4.033 0.001 RESID 31 (A): C 177.067 177.067 179.944 -2.877 RESID 31 (A): CA 55.962 55.962 55.364 0.598 RESID 31 (A): CB 17.856 17.856 17.555 0.301 RESID 31 (A): H 8.096 8.096 7.901 0.195 RESID 32 (G): N 104.056 104.056 107.001 -2.945 RESID 32 (G): C 174.251 174.251 176.414 -2.163 RESID 32 (G): CA 46.500 46.500 46.815 -0.315 RESID 32 (G): H 8.123 8.123 7.907 0.216 RESID 33 (L): N 123.250 123.250 123.983 -0.733 RESID 33 (L): HA 3.857 3.857 4.196 -0.339 RESID 33 (L): C 176.033 176.033 178.620 -2.587 RESID 33 (L): CA 56.668 56.668 57.603 -0.935 RESID 33 (L): CB 41.721 41.721 40.974 0.748 RESID 33 (L): H 7.914 7.914 8.104 -0.190 RESID 34 (F): N 119.757 119.757 118.745 1.012 RESID 34 (F): HA 4.200 4.200 4.071 0.129 RESID 34 (F): C 174.374 174.374 178.295 -3.921 RESID 34 (F): CA 59.876 59.876 62.592 -2.716 RESID 34 (F): CB 38.834 38.834 38.233 0.600 RESID 34 (F): H 8.287 8.287 8.558 -0.271 RESID 35 (V): N 117.791 117.791 118.282 -0.491 RESID 35 (V): HA 3.610 3.610 3.564 0.046 RESID 35 (V): C 176.205 176.205 178.201 -1.996 RESID 35 (V): CA 64.559 64.559 67.537 -2.978 RESID 35 (V): CB 31.432 31.432 31.267 0.164 RESID 35 (V): H 8.235 8.235 8.475 -0.240 RESID 36 (G): N 108.551 108.551 107.611 0.940 RESID 36 (G): C 173.749 173.749 176.186 -2.437 RESID 36 (G): CA 46.083 46.083 47.480 -1.397 RESID 36 (G): H 8.178 8.178 8.139 0.039 RESID 37 (C): N 121.173 121.173 121.269 -0.096 RESID 37 (C): HA 4.180 4.180 4.010 0.170 RESID 37 (C): C 173.710 173.710 176.987 -3.277 RESID 37 (C): CA 63.000 63.000 64.570 -1.570 RESID 37 (C): CB 60.283 60.283 27.317 32.966 RESID 37 (C): H 8.253 8.253 8.391 -0.138 RESID 38 (L): N 120.283 120.283 120.973 -0.690 RESID 38 (L): HA 4.060 4.060 3.846 0.214 RESID 38 (L): C 176.679 176.679 178.208 -1.529 RESID 38 (L): CA 56.027 56.027 58.161 -2.135 RESID 38 (L): CB 41.464 41.464 41.866 -0.402 RESID 38 (L): H 7.965 7.965 8.253 -0.288 RESID 39 (A): N 122.249 122.249 120.695 1.554 RESID 39 (A): HA 4.142 4.142 3.941 0.201 RESID 39 (A): C 177.915 177.915 179.348 -1.433 RESID 39 (A): CA 53.717 53.717 55.454 -1.737 RESID 39 (A): CB 17.985 17.985 18.041 -0.056 RESID 39 (A): H 8.066 8.066 8.420 -0.354 RESID 40 (G): N 107.377 107.377 107.370 0.007 RESID 40 (G): C 172.527 172.527 175.894 -3.367 RESID 40 (G): CA 45.450 45.450 47.144 -1.694 RESID 40 (G): H 8.172 8.172 8.208 -0.036 RESID 41 (Y): N 122.409 122.409 123.527 -1.118 RESID 41 (Y): HA 3.799 3.799 3.986 -0.187 RESID 41 (Y): C 174.208 174.208 178.085 -3.877 RESID 41 (Y): CA 59.245 59.245 61.427 -2.182 RESID 41 (Y): CB 37.936 37.936 38.213 -0.277 RESID 41 (Y): H 7.800 7.800 8.395 -0.595 RESID 42 (G): N 106.935 106.935 106.114 0.821 RESID 42 (G): C 172.642 172.642 175.600 -2.958 RESID 42 (G): CA 46.265 46.265 46.900 -0.635 RESID 42 (G): H 8.199 8.199 8.135 0.064 RESID 43 (A): N 123.018 123.018 124.439 -1.421 RESID 43 (A): HA 4.150 4.150 4.004 0.146 RESID 43 (A): C 176.398 176.398 178.939 -2.541 RESID 43 (A): CA 52.883 52.883 54.660 -1.777 RESID 43 (A): CB 18.241 18.241 18.261 -0.020 RESID 43 (A): H 7.758 7.758 8.371 -0.613 RESID 44 (Y): N 119.664 119.664 118.299 1.365 RESID 44 (Y): HA 4.318 4.318 4.209 0.109 RESID 44 (Y): C 174.180 174.180 176.489 -2.309 RESID 44 (Y): CA 58.593 58.593 61.091 -2.498 RESID 44 (Y): CB 38.192 38.192 38.654 -0.462 RESID 44 (Y): H 7.920 7.920 7.950 -0.030 RESID 45 (R): N 119.516 119.516 118.630 0.886 RESID 45 (R): HA 3.930 3.930 4.162 -0.232 RESID 45 (R): C 174.423 174.423 178.055 -3.632 RESID 45 (R): CA 56.027 56.027 57.809 -1.782 RESID 45 (R): CB 30.173 30.173 31.281 -1.108 RESID 45 (R): H 7.956 7.956 7.823 0.133 RESID 46 (V): N 116.437 116.437 117.829 -1.392 RESID 46 (V): HA 4.060 4.060 3.879 0.181 RESID 46 (V): C 173.806 173.806 176.527 -2.721 RESID 46 (V): CA 62.300 62.300 64.583 -2.283 RESID 46 (V): CB 31.521 31.521 32.150 -0.629 RESID 46 (V): H 7.489 7.489 8.127 -0.638 RESID 47 (S): N 117.185 117.185 115.431 1.754 RESID 47 (S): HA 4.401 4.401 4.117 0.284 RESID 47 (S): C 172.074 172.074 173.888 -1.814 RESID 47 (S): CA 58.133 58.133 58.769 -0.636 RESID 47 (S): CB 63.468 63.468 62.406 1.062 RESID 47 (S): H 7.728 7.728 7.687 0.041 RESID 48 (N): N 121.049 121.049 124.381 -3.332 RESID 48 (N): HA 4.590 4.590 4.825 -0.235 RESID 48 (N): CA 53.600 53.600 54.438 -0.838 RESID 48 (N): CB 38.641 38.641 38.587 0.054 RESID 48 (N): H 8.228 8.228 8.771 -0.543 RESID 49 (D): N 120.276 120.276 118.573 1.703 RESID 49 (D): HA 4.530 4.530 4.537 -0.007 RESID 49 (D): CA 54.202 54.202 54.893 -0.691 RESID 49 (D): CB 40.374 40.374 41.007 -0.633 RESID 49 (D): H 8.192 8.192 8.213 -0.021 RESID 50 (K): N 120.660 120.660 117.913 2.747 RESID 50 (K): HA 4.200 4.200 4.423 -0.223 RESID 50 (K): C 173.474 173.474 174.015 -0.541 RESID 50 (K): CA 56.300 56.300 56.051 0.249 RESID 50 (K): CB 32.034 32.034 34.321 -2.287 RESID 50 (K): H 8.003 8.003 7.698 0.305 RESID 51 (R): N 121.278 121.278 118.543 2.735 RESID 51 (R): HA 4.200 4.200 4.494 -0.294 RESID 51 (R): C 173.303 173.303 174.329 -1.026 RESID 51 (R): CA 56.283 56.283 56.730 -0.447 RESID 51 (R): CB 30.238 30.238 29.448 0.790 RESID 51 (R): H 8.091 8.091 8.629 -0.538 RESID 52 (D): N 121.185 121.185 121.025 0.160 RESID 52 (D): HA 4.615 4.615 4.679 -0.064 RESID 52 (D): C 173.777 173.777 176.733 -2.956 RESID 52 (D): CA 53.979 53.979 54.114 -0.135 RESID 52 (D): CB 40.245 40.245 41.586 -1.341 RESID 52 (D): H 8.261 8.261 7.900 0.361 RESID 53 (V): N 121.902 121.902 123.629 -1.727 RESID 53 (V): HA 3.950 3.950 3.421 0.529 RESID 53 (V): C 173.279 173.279 176.769 -3.490 RESID 53 (V): CA 63.176 63.176 66.002 -2.826 RESID 53 (V): CB 32.099 32.099 30.459 1.640 RESID 53 (V): H 7.997 7.997 8.458 -0.461 RESID 54 (K): N 123.522 123.522 120.447 3.075 RESID 54 (K): HA 4.260 4.260 4.006 0.254 RESID 54 (K): C 174.481 174.481 178.084 -3.603 RESID 54 (K): CA 56.347 56.347 60.163 -3.816 RESID 54 (K): CB 32.099 32.099 32.359 -0.260 RESID 54 (K): H 8.054 8.054 8.368 -0.314 RESID 55 (V): N 120.647 120.647 115.905 4.742 RESID 55 (V): HA 3.947 3.947 3.863 0.084 RESID 55 (V): C 174.955 174.955 178.223 -3.268 RESID 55 (V): CA 64.600 64.600 66.374 -1.774 RESID 55 (V): CB 31.877 31.877 30.918 0.959 RESID 55 (V): H 8.225 8.225 8.171 0.054 RESID 56 (S): N 117.785 117.785 115.103 2.682 RESID 56 (S): HA 4.390 4.390 4.206 0.184 RESID 56 (S): C 172.300 172.300 176.921 -4.621 RESID 56 (S): CA 60.000 60.000 61.798 -1.798 RESID 56 (S): CB 62.879 62.879 62.529 0.350 RESID 56 (S): H 8.260 8.260 7.711 0.549 RESID 57 (L): N 123.318 123.318 122.088 1.230 RESID 57 (L): HA 4.090 4.090 3.948 0.142 RESID 57 (L): C 175.932 175.932 178.920 -2.988 RESID 57 (L): CA 57.502 57.502 58.692 -1.190 RESID 57 (L): CB 41.721 41.721 41.984 -0.264 RESID 57 (L): H 8.091 8.091 8.136 -0.045 RESID 58 (F): N 118.020 118.020 117.516 0.504 RESID 58 (F): HA 4.330 4.330 4.415 -0.085 RESID 58 (F): C 174.912 174.912 178.311 -3.399 RESID 58 (F): CA 60.600 60.600 62.190 -1.590 RESID 58 (F): CB 38.552 38.552 38.841 -0.289 RESID 58 (F): H 8.066 8.066 8.527 -0.461 RESID 59 (T): N 115.324 115.324 117.585 -2.261 RESID 59 (T): HA 4.310 4.310 4.184 0.126 RESID 59 (T): C 173.380 173.380 176.527 -3.147 RESID 59 (T): CA 66.313 66.313 67.664 -1.351 RESID 59 (T): CB 67.700 67.700 68.902 -1.202 RESID 59 (T): H 8.287 8.287 8.335 -0.048 RESID 60 (A): N 123.621 123.621 124.618 -0.997 RESID 60 (A): HA 4.280 4.280 4.214 0.066 RESID 60 (A): C 176.978 176.978 179.353 -2.375 RESID 60 (A): CA 55.100 55.100 55.208 -0.108 RESID 60 (A): CB 17.728 17.728 18.110 -0.382 RESID 60 (A): H 7.983 7.983 8.655 -0.672 RESID 61 (F): N 118.520 118.520 120.275 -1.755 RESID 61 (F): HA 4.260 4.260 4.080 0.180 RESID 61 (F): C 175.369 175.369 177.457 -2.088 RESID 61 (F): CA 60.179 60.179 61.290 -1.111 RESID 61 (F): CB 38.706 38.706 38.850 -0.144 RESID 61 (F): H 8.007 8.007 8.334 -0.327 RESID 62 (F): N 122.314 122.314 118.273 4.041 RESID 62 (F): HA 4.000 4.000 4.083 -0.083 RESID 62 (F): C 174.697 174.697 177.947 -3.250 RESID 62 (F): CA 60.517 60.517 62.359 -1.842 RESID 62 (F): CB 38.770 38.770 38.868 -0.098 RESID 62 (F): H 8.546 8.546 8.273 0.273 RESID 63 (L): N 119.399 119.399 120.502 -1.103 RESID 63 (L): HA 3.870 3.870 3.926 -0.056 RESID 63 (L): C 175.774 175.774 179.246 -3.472 RESID 63 (L): CA 56.925 56.925 58.188 -1.263 RESID 63 (L): CB 41.207 41.207 40.690 0.517 RESID 63 (L): H 8.396 8.396 8.470 -0.074 RESID 64 (A): N 120.221 120.221 120.809 -0.588 RESID 64 (A): HA 3.960 3.960 3.840 0.120 RESID 64 (A): C 177.267 177.267 179.616 -2.349 RESID 64 (A): CA 54.600 54.600 55.254 -0.654 RESID 64 (A): CB 17.784 17.784 17.934 -0.150 RESID 64 (A): H 8.025 8.025 8.310 -0.285 RESID 65 (T): N 113.648 113.648 115.328 -1.680 RESID 65 (T): HA 3.980 3.980 3.811 0.169 RESID 65 (T): CA 66.291 66.291 67.038 -0.747 RESID 65 (T): CB 67.914 67.914 68.602 -0.688 RESID 65 (T): H 7.717 7.717 8.087 -0.370 RESID 66 (I): N 120.291 120.291 116.441 3.850 RESID 66 (I): HA 3.740 3.740 3.943 -0.203 RESID 66 (I): C 174.951 174.951 177.231 -2.280 RESID 66 (I): CA 64.880 64.880 63.626 1.254 RESID 66 (I): CB 37.166 37.166 37.821 -0.655 RESID 66 (I): H 7.738 7.738 7.940 -0.202 RESID 67 (M): N 117.618 117.618 118.672 -1.054 RESID 67 (M): HA 4.220 4.220 4.274 -0.054 RESID 67 (M): C 175.142 175.142 177.248 -2.106 RESID 67 (M): CA 56.723 56.723 57.580 -0.856 RESID 67 (M): CB 31.951 31.951 34.369 -2.418 RESID 67 (M): H 7.823 7.823 8.081 -0.258 RESID 68 (G): N 107.110 107.110 105.419 1.691 RESID 68 (G): C 172.260 172.260 172.737 -0.477 RESID 68 (G): CA 45.800 45.800 45.401 0.399 RESID 68 (G): H 7.937 7.937 8.484 -0.547 RESID 69 (V): N 120.431 120.431 123.090 -2.659 RESID 69 (V): HA 4.220 4.220 4.458 -0.238 RESID 69 (V): CA 63.900 63.900 60.145 3.755 RESID 69 (V): CB 31.506 31.506 33.385 -1.879 RESID 69 (V): H 7.697 7.697 8.167 -0.470 RESID 70 (R): N 121.420 121.420 127.361 -5.941 RESID 70 (R): HA 3.810 3.810 3.996 -0.186 RESID 70 (R): CA 56.400 56.400 58.523 -2.123 RESID 70 (R): CB 30.097 30.097 30.463 -0.366 RESID 70 (R): H 7.889 7.889 8.610 -0.721 RESID 71 (F): N 119.949 119.949 118.318 1.631 RESID 71 (F): HA 4.510 4.510 4.476 0.034 RESID 71 (F): CA 58.600 58.600 58.358 0.241 RESID 71 (F): CB 39.145 39.145 39.889 -0.744 RESID 71 (F): H 8.101 8.101 7.830 0.271 RESID 72 (K): N 122.193 122.193 122.111 0.082 RESID 72 (K): CA 56.800 56.800 55.960 0.840 RESID 72 (K): CB 32.322 32.322 32.955 -0.633 RESID 72 (K): H 8.090 8.090 7.344 0.746 RESID 73 (R): N 119.650 119.650 119.033 0.617 RESID 73 (R): CA 56.089 56.089 56.754 -0.665 RESID 73 (R): CB 30.171 30.171 30.266 -0.095 RESID 73 (R): H 8.052 8.052 8.081 -0.029 RESID 74 (S): N 115.734 115.734 116.863 -1.129 RESID 74 (S): CA 58.355 58.355 57.335 1.020 RESID 74 (S): CB 63.404 63.404 66.445 -3.041 RESID 74 (S): H 7.912 7.912 8.085 -0.173 RESID 75 (K): N 122.370 122.370 120.342 2.028 RESID 75 (K): CA 56.135 56.135 56.288 -0.153 RESID 75 (K): CB 32.175 32.175 33.346 -1.171 RESID 75 (K): H 8.067 8.067 8.568 -0.501 RESID 77 (I): N 119.592 119.592 120.095 -0.503 RESID 77 (I): HA 3.810 3.810 4.205 -0.395 RESID 77 (I): CA 64.900 64.900 60.865 4.035 RESID 77 (I): CB 39.145 39.145 38.988 0.157 RESID 77 (I): H 7.837 7.837 7.878 -0.041 RESID 78 (M): N 121.645 121.645 120.399 1.246 RESID 78 (M): CA 52.982 52.982 55.358 -2.376 RESID 78 (M): CB 32.173 32.173 31.781 0.392 RESID 78 (M): H 7.950 7.950 7.734 0.216 RESID 79 (P): HA 4.140 4.140 4.622 -0.482 RESID 79 (P): C 173.921 173.921 175.880 -1.959 RESID 79 (P): CA 62.800 62.800 62.911 -0.111 RESID 79 (P): CB 31.136 31.136 29.799 1.337 RESID 80 (A): N 124.431 124.431 123.826 0.605 RESID 80 (A): HA 4.400 4.400 4.039 0.361 RESID 80 (A): C 176.234 176.234 179.030 -2.796 RESID 80 (A): CA 53.300 53.300 54.671 -1.371 RESID 80 (A): CB 18.498 18.498 18.942 -0.444 RESID 80 (A): H 8.320 8.320 8.381 -0.061 RESID 81 (G): N 106.834 106.834 107.516 -0.682 RESID 81 (G): C 172.398 172.398 175.912 -3.514 RESID 81 (G): CA 45.600 45.600 47.312 -1.712 RESID 81 (G): H 8.458 8.458 8.588 -0.130 RESID 82 (L): N 121.043 121.043 123.294 -2.251 RESID 82 (L): HA 4.200 4.200 4.041 0.159 RESID 82 (L): C 174.783 174.783 178.866 -4.083 RESID 82 (L): CA 56.300 56.300 57.876 -1.576 RESID 82 (L): CB 42.106 42.106 41.373 0.733 RESID 82 (L): H 7.687 7.687 7.523 0.164 RESID 83 (V): N 114.737 114.737 116.368 -1.631 RESID 83 (V): HA 3.980 3.980 3.706 0.274 RESID 83 (V): C 173.634 173.634 177.930 -4.296 RESID 83 (V): CA 62.400 62.400 65.993 -3.593 RESID 83 (V): CB 31.585 31.585 30.253 1.333 RESID 83 (V): H 7.602 7.602 7.984 -0.382 RESID 84 (A): N 124.320 124.320 122.913 1.407 RESID 84 (A): HA 4.150 4.150 4.111 0.039 RESID 84 (A): C 175.746 175.746 179.743 -3.997 RESID 84 (A): CA 53.300 53.300 55.314 -2.014 RESID 84 (A): CB 18.241 18.241 18.189 0.052 RESID 84 (A): H 7.891 7.891 8.240 -0.349 RESID 85 (G): N 106.807 106.807 108.025 -1.218 RESID 85 (G): C 171.752 171.752 175.638 -3.886 RESID 85 (G): CA 45.249 45.249 46.655 -1.406 RESID 85 (G): H 8.204 8.204 8.349 -0.145 RESID 86 (L): N 121.266 121.266 123.104 -1.838 RESID 86 (L): HA 4.380 4.380 4.062 0.318 RESID 86 (L): C 173.702 173.702 178.655 -4.953 RESID 86 (L): CA 55.000 55.000 57.475 -2.475 RESID 86 (L): CB 42.298 42.298 41.703 0.595 RESID 86 (L): H 7.718 7.718 8.177 -0.459 RESID 87 (S): N 115.658 115.658 114.305 1.353 RESID 87 (S): HA 4.370 4.370 4.159 0.211 RESID 87 (S): C 172.479 172.479 176.484 -4.005 RESID 87 (S): CA 57.200 57.200 62.232 -5.032 RESID 87 (S): CB 64.174 64.174 63.064 1.110 RESID 87 (S): H 7.659 7.659 8.005 -0.346 RESID 88 (L): N 123.720 123.720 122.820 0.900 RESID 88 (L): HA 4.600 4.600 3.891 0.709 RESID 88 (L): C 175.932 175.932 178.470 -2.538 RESID 88 (L): CA 57.600 57.600 58.169 -0.570 RESID 88 (L): CB 41.400 41.400 41.941 -0.541 RESID 88 (L): H 8.733 8.733 7.982 0.751 RESID 89 (M): N 116.684 116.684 117.621 -0.937 RESID 89 (M): HA 4.280 4.280 3.950 0.330 RESID 89 (M): C 175.789 175.789 178.548 -2.759 RESID 89 (M): CA 56.915 56.915 59.718 -2.803 RESID 89 (M): CB 31.007 31.007 32.602 -1.595 RESID 89 (M): H 8.342 8.342 8.422 -0.080 RESID 90 (M): N 119.182 119.182 120.162 -0.980 RESID 90 (M): HA 4.110 4.110 4.030 0.080 RESID 90 (M): C 175.588 175.588 178.637 -3.049 RESID 90 (M): CA 57.951 57.951 59.169 -1.218 RESID 90 (M): CB 32.226 32.226 32.492 -0.265 RESID 90 (M): H 7.720 7.720 7.941 -0.221 RESID 91 (I): N 119.077 119.077 119.460 -0.383 RESID 91 (I): HA 4.110 4.110 3.648 0.462 RESID 91 (I): C 174.634 174.634 178.369 -3.735 RESID 91 (I): CA 64.100 64.100 65.047 -0.947 RESID 91 (I): CB 37.143 37.143 36.950 0.193 RESID 91 (I): H 7.662 7.662 8.552 -0.890 RESID 92 (L): N 119.646 119.646 119.412 0.234 RESID 92 (L): HA 4.530 4.530 3.898 0.632 RESID 92 (L): C 175.430 175.430 179.199 -3.769 RESID 92 (L): CA 57.800 57.800 58.080 -0.280 RESID 92 (L): CB 40.758 40.758 41.627 -0.869 RESID 92 (L): H 8.142 8.142 8.187 -0.045 RESID 93 (R): N 116.394 116.394 119.172 -2.778 RESID 93 (R): HA 4.140 4.140 4.048 0.092 RESID 93 (R): C 175.961 175.961 178.570 -2.609 RESID 93 (R): CA 59.100 59.100 59.392 -0.292 RESID 93 (R): CB 29.404 29.404 29.895 -0.491 RESID 93 (R): H 7.893 7.893 8.124 -0.231 RESID 94 (L): N 119.114 119.114 121.010 -1.896 RESID 94 (L): HA 4.110 4.110 3.975 0.135 RESID 94 (L): C 175.889 175.889 178.792 -2.903 RESID 94 (L): CA 57.300 57.300 58.448 -1.148 RESID 94 (L): CB 41.296 41.296 41.891 -0.595 RESID 94 (L): H 7.622 7.622 8.104 -0.482 RESID 95 (V): N 117.704 117.704 118.153 -0.449 RESID 95 (V): HA 3.530 3.530 3.758 -0.228 RESID 95 (V): C 175.042 175.042 178.308 -3.266 RESID 95 (V): CA 66.419 66.419 66.148 0.271 RESID 95 (V): CB 31.357 31.357 31.800 -0.443 RESID 95 (V): H 8.026 8.026 7.319 0.707 RESID 96 (L): N 117.185 117.185 120.534 -3.349 RESID 96 (L): HA 3.980 3.980 3.993 -0.013 RESID 96 (L): C 176.579 176.579 179.072 -2.493 RESID 96 (L): CA 56.800 56.800 57.946 -1.146 RESID 96 (L): CB 40.951 40.951 41.072 -0.121 RESID 96 (L): H 7.893 7.893 7.887 0.006 RESID 97 (L): N 118.471 118.471 120.233 -1.762 RESID 97 (L): HA 4.180 4.180 3.975 0.205 RESID 97 (L): C 175.802 175.802 178.967 -3.165 RESID 97 (L): CA 56.300 56.300 57.900 -1.600 RESID 97 (L): CB 41.592 41.592 41.426 0.166 RESID 97 (L): H 7.545 7.545 8.532 -0.987 RESID 98 (L): N 118.162 118.162 118.986 -0.824 RESID 98 (L): HA 4.230 4.230 4.057 0.173 RESID 98 (L): C 174.174 174.174 178.013 -3.839 RESID 98 (L): CA 56.283 56.283 57.035 -0.752 RESID 98 (L): CB 42.362 42.362 42.395 -0.033 RESID 98 (L): H 7.688 7.688 7.665 0.023 N HA C CA CB H RESID 3 (L): -4.668 ----- 0.230 2.824 -0.649 -0.130 RESID 4 (I): -2.651 -0.874 -0.192 4.866 -3.875 -0.048 RESID 5 (G): -1.577 ----- -1.110 1.575 ----- -0.216 RESID 6 (F): -4.006 0.230 -2.645 -0.893 -0.368 -0.151 RESID 7 (G): 0.530 ----- -4.181 -0.500 ----- 0.078 RESID 8 (Y): -1.411 0.028 -3.482 0.177 -0.330 0.335 RESID 9 (A): -0.554 0.067 -1.278 -0.103 -0.014 -0.294 RESID 10 (A): 0.680 -0.211 -3.422 -0.117 -0.799 0.237 RESID 11 (L): -1.567 -0.137 -1.842 -0.346 -0.824 0.162 RESID 12 (V): -0.379 0.230 -1.461 -2.053 0.002 -0.193 RESID 13 (T): 1.887 0.779 -2.599 -1.174 -0.972 -0.083 RESID 14 (F): -0.028 0.322 -3.051 -1.028 0.030 0.293 RESID 15 (G): 0.900 ----- -3.432 -0.297 ----- 0.022 RESID 16 (S): -1.764 0.147 ----- -1.189 -0.101 -0.424 RESID 17 (I): -0.107 0.405 -4.427 -1.516 0.354 -0.658 RESID 18 (F): -2.761 0.143 -3.896 -2.513 -0.255 -0.648 RESID 19 (G): 3.242 ----- -2.417 0.267 ----- -0.200 RESID 20 (Y): 1.110 0.322 -1.821 -0.751 0.592 0.034 RESID 21 (K): -4.029 -0.050 -2.141 -0.405 -0.849 -0.465 RESID 22 (R): -0.574 ----- -2.257 0.477 -1.735 -0.167 RESID 23 (R): 1.569 -0.191 -1.157 -0.334 -1.602 -0.800 RESID 24 (G): 0.687 ----- -3.063 -0.669 ----- -0.476 RESID 25 (G): 0.031 ----- -2.434 -0.577 ----- -0.460 RESID 26 (V): 0.948 -0.428 1.820 5.899 -1.552 0.526 RESID 27 (P): ----- ----- -0.141 -1.272 ----- ----- RESID 28 (S): 1.046 0.229 ----- 0.416 ----- -0.472 RESID 29 (L): 2.037 0.240 -2.707 -0.720 -0.049 0.317 RESID 30 (I): 1.284 0.714 -0.886 -1.894 0.493 0.199 RESID 31 (A): 0.455 0.001 -2.877 0.598 0.301 0.195 RESID 32 (G): -2.945 ----- -2.163 -0.315 ----- 0.216 RESID 33 (L): -0.733 -0.339 -2.587 -0.935 0.748 -0.190 RESID 34 (F): 1.012 0.129 -3.921 -2.716 0.600 -0.271 RESID 35 (V): -0.491 0.046 -1.996 -2.978 0.164 -0.240 RESID 36 (G): 0.940 ----- -2.437 -1.397 ----- 0.039 RESID 37 (C): -0.096 0.170 -3.277 -1.570 32.966 -0.138 RESID 38 (L): -0.690 0.214 -1.529 -2.135 -0.402 -0.288 RESID 39 (A): 1.554 0.201 -1.433 -1.737 -0.056 -0.354 RESID 40 (G): 0.007 ----- -3.367 -1.694 ----- -0.036 RESID 41 (Y): -1.118 -0.187 -3.877 -2.182 -0.277 -0.595 RESID 42 (G): 0.821 ----- -2.958 -0.635 ----- 0.064 RESID 43 (A): -1.421 0.146 -2.541 -1.777 -0.020 -0.613 RESID 44 (Y): 1.365 0.109 -2.309 -2.498 -0.462 -0.030 RESID 45 (R): 0.886 -0.232 -3.632 -1.782 -1.108 0.133 RESID 46 (V): -1.392 0.181 -2.721 -2.283 -0.629 -0.638 RESID 47 (S): 1.754 0.284 -1.814 -0.636 1.062 0.041 RESID 48 (N): -3.332 -0.235 ----- -0.838 0.054 -0.543 RESID 49 (D): 1.703 -0.007 ----- -0.691 -0.633 -0.021 RESID 50 (K): 2.747 -0.223 -0.541 0.249 -2.287 0.305 RESID 51 (R): 2.735 -0.294 -1.026 -0.447 0.790 -0.538 RESID 52 (D): 0.160 -0.064 -2.956 -0.135 -1.341 0.361 RESID 53 (V): -1.727 0.529 -3.490 -2.826 1.640 -0.461 RESID 54 (K): 3.075 0.254 -3.603 -3.816 -0.260 -0.314 RESID 55 (V): 4.742 0.084 -3.268 -1.774 0.959 0.054 RESID 56 (S): 2.682 0.184 -4.621 -1.798 0.350 0.549 RESID 57 (L): 1.230 0.142 -2.988 -1.190 -0.264 -0.045 RESID 58 (F): 0.504 -0.085 -3.399 -1.590 -0.289 -0.461 RESID 59 (T): -2.261 0.126 -3.147 -1.351 -1.202 -0.048 RESID 60 (A): -0.997 0.066 -2.375 -0.108 -0.382 -0.672 RESID 61 (F): -1.755 0.180 -2.088 -1.111 -0.144 -0.327 RESID 62 (F): 4.041 -0.083 -3.250 -1.842 -0.098 0.273 RESID 63 (L): -1.103 -0.056 -3.472 -1.263 0.517 -0.074 RESID 64 (A): -0.588 0.120 -2.349 -0.654 -0.150 -0.285 RESID 65 (T): -1.680 0.169 ----- -0.747 -0.688 -0.370 RESID 66 (I): 3.850 -0.203 -2.280 1.254 -0.655 -0.202 RESID 67 (M): -1.054 -0.054 -2.106 -0.856 -2.418 -0.258 RESID 68 (G): 1.691 ----- -0.477 0.399 ----- -0.547 RESID 69 (V): -2.659 -0.238 ----- 3.755 -1.879 -0.470 RESID 70 (R): -5.941 -0.186 ----- -2.123 -0.366 -0.721 RESID 71 (F): 1.631 0.034 ----- 0.241 -0.744 0.271 RESID 72 (K): 0.082 ----- ----- 0.840 -0.633 0.746 RESID 73 (R): 0.617 ----- ----- -0.665 -0.095 -0.029 RESID 74 (S): -1.129 ----- ----- 1.020 -3.041 -0.173 RESID 75 (K): 2.028 ----- ----- -0.153 -1.171 -0.501 RESID 77 (I): -0.503 -0.395 ----- 4.035 0.157 -0.041 RESID 78 (M): 1.246 ----- ----- -2.376 0.392 0.216 RESID 79 (P): ----- -0.482 -1.959 -0.111 1.337 ----- RESID 80 (A): 0.605 0.361 -2.796 -1.371 -0.444 -0.061 RESID 81 (G): -0.682 ----- -3.514 -1.712 ----- -0.130 RESID 82 (L): -2.251 0.159 -4.083 -1.576 0.733 0.164 RESID 83 (V): -1.631 0.274 -4.296 -3.593 1.333 -0.382 RESID 84 (A): 1.407 0.039 -3.997 -2.014 0.052 -0.349 RESID 85 (G): -1.218 ----- -3.886 -1.406 ----- -0.145 RESID 86 (L): -1.838 0.318 -4.953 -2.475 0.595 -0.459 RESID 87 (S): 1.353 0.211 -4.005 -5.032 1.110 -0.346 RESID 88 (L): 0.900 0.709 -2.538 -0.570 -0.541 0.751 RESID 89 (M): -0.937 0.330 -2.759 -2.803 -1.595 -0.080 RESID 90 (M): -0.980 0.080 -3.049 -1.218 -0.265 -0.221 RESID 91 (I): -0.383 0.462 -3.735 -0.947 0.193 -0.890 RESID 92 (L): 0.234 0.632 -3.769 -0.280 -0.869 -0.045 RESID 93 (R): -2.778 0.092 -2.609 -0.292 -0.491 -0.231 RESID 94 (L): -1.896 0.135 -2.903 -1.148 -0.595 -0.482 RESID 95 (V): -0.449 -0.228 -3.266 0.271 -0.443 0.707 RESID 96 (L): -3.349 -0.013 -2.493 -1.146 -0.121 0.006 RESID 97 (L): -1.762 0.205 -3.165 -1.600 0.166 -0.987 RESID 98 (L): -0.824 0.173 -3.839 -0.752 -0.033 0.023 DATA CS_STAT_INFO N RMS: 1.945 ppm Count: 94 Average Difference: 0.191 +/- 1.946 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 100 Average Difference: -0.081 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 2.902 ppm Count: 81 Average Difference: 2.648 +/- 1.194 ppm DATA CS_STAT_INFO CA RMS: 1.813 ppm Count: 96 Average Difference: 0.765 +/- 1.652 ppm DATA CS_STAT_INFO CB RMS: 3.820 ppm Count: 81 Average Difference: -0.031 +/- 3.844 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 94 Average Difference: 0.152 +/- 0.354 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 123.289 -2.753 RESID 2 (D): CA 55.918 55.918 55.403 0.515 RESID 2 (D): CB 37.959 37.959 41.072 -3.112 RESID 2 (D): H 7.863 7.863 8.341 -0.478 RESID 3 (L): N 121.414 121.414 122.130 -0.716 RESID 3 (L): C 176.162 176.162 175.837 0.325 RESID 3 (L): CA 57.600 57.600 55.721 1.879 RESID 3 (L): CB 41.657 41.657 42.161 -0.504 RESID 3 (L): H 8.285 8.285 8.734 -0.449 RESID 4 (I): N 118.854 118.854 121.665 -2.811 RESID 4 (I): HA 3.740 3.740 4.272 -0.532 RESID 4 (I): C 175.228 175.228 174.991 0.237 RESID 4 (I): CA 64.500 64.500 60.941 3.558 RESID 4 (I): CB 37.102 37.102 40.975 -3.873 RESID 4 (I): H 8.031 8.031 8.088 -0.057 RESID 5 (G): N 107.478 107.478 114.487 -7.009 RESID 5 (G): C 174.424 174.424 175.222 -0.798 RESID 5 (G): CA 47.059 47.059 45.968 1.091 RESID 5 (G): H 8.148 8.148 8.441 -0.293 RESID 6 (F): N 122.774 122.774 127.163 -4.389 RESID 6 (F): HA 4.480 4.480 4.067 0.413 RESID 6 (F): C 175.113 175.113 177.651 -2.538 RESID 6 (F): CA 60.017 60.017 61.644 -1.627 RESID 6 (F): CB 38.774 38.774 39.110 -0.336 RESID 6 (F): H 8.194 8.194 8.141 0.053 RESID 7 (G): N 107.938 107.938 106.874 1.064 RESID 7 (G): C 171.838 171.838 175.798 -3.960 RESID 7 (G): CA 47.100 47.100 47.451 -0.351 RESID 7 (G): H 8.697 8.697 8.576 0.121 RESID 8 (Y): N 121.785 121.785 123.307 -1.522 RESID 8 (Y): HA 4.150 4.150 4.096 0.054 RESID 8 (Y): C 174.180 174.180 177.389 -3.209 RESID 8 (Y): CA 61.300 61.300 60.975 0.325 RESID 8 (Y): CB 37.959 37.959 38.299 -0.340 RESID 8 (Y): H 8.710 8.710 8.339 0.371 RESID 9 (A): N 120.233 120.233 120.820 -0.587 RESID 9 (A): HA 3.950 3.950 3.782 0.168 RESID 9 (A): C 178.059 178.059 179.255 -1.196 RESID 9 (A): CA 54.872 54.872 54.903 -0.030 RESID 9 (A): CB 17.562 17.562 17.572 -0.010 RESID 9 (A): H 7.843 7.843 8.129 -0.286 RESID 10 (A): N 121.797 121.797 121.573 0.224 RESID 10 (A): HA 3.950 3.950 4.279 -0.329 RESID 10 (A): C 176.191 176.191 179.618 -3.427 RESID 10 (A): CA 54.600 54.600 54.473 0.127 RESID 10 (A): CB 17.562 17.562 18.496 -0.934 RESID 10 (A): H 8.212 8.212 7.984 0.228 RESID 11 (L): N 119.442 119.442 120.490 -1.048 RESID 11 (L): HA 3.937 3.937 4.008 -0.071 RESID 11 (L): C 176.694 176.694 178.612 -1.918 RESID 11 (L): CA 57.800 57.800 57.858 -0.058 RESID 11 (L): CB 41.222 41.222 42.196 -0.973 RESID 11 (L): H 8.065 8.065 7.868 0.197 RESID 12 (V): N 118.323 118.323 118.742 -0.419 RESID 12 (V): HA 3.640 3.640 3.509 0.131 RESID 12 (V): C 176.536 176.536 177.884 -1.348 RESID 12 (V): CA 65.400 65.400 66.732 -1.332 RESID 12 (V): CB 31.135 31.135 30.799 0.337 RESID 12 (V): H 8.051 8.051 8.072 -0.021 RESID 13 (T): N 118.298 118.298 115.113 3.185 RESID 13 (T): HA 4.660 4.660 3.904 0.756 RESID 13 (T): C 173.734 173.734 176.849 -3.115 RESID 13 (T): CA 66.300 66.300 66.561 -0.261 RESID 13 (T): CB 67.775 67.775 68.666 -0.891 RESID 13 (T): H 7.944 7.944 8.123 -0.179 RESID 14 (F): N 121.328 121.328 122.854 -1.526 RESID 14 (F): HA 4.340 4.340 4.119 0.221 RESID 14 (F): C 174.783 174.783 178.165 -3.382 RESID 14 (F): CA 60.500 60.500 61.308 -0.808 RESID 14 (F): CB 38.626 38.626 38.669 -0.043 RESID 14 (F): H 8.567 8.567 8.430 0.137 RESID 15 (G): N 106.871 106.871 106.453 0.418 RESID 15 (G): C 172.858 172.858 176.495 -3.637 RESID 15 (G): CA 46.900 46.900 47.277 -0.377 RESID 15 (G): H 8.475 8.475 8.480 -0.005 RESID 16 (S): N 116.214 116.214 118.482 -2.268 RESID 16 (S): HA 4.280 4.280 4.104 0.176 RESID 16 (S): CA 60.300 60.300 61.923 -1.623 RESID 16 (S): CB 62.879 62.879 62.873 0.006 RESID 16 (S): H 7.963 7.963 8.315 -0.352 RESID 17 (I): N 121.024 121.024 121.250 -0.226 RESID 17 (I): HA 3.946 3.946 3.543 0.403 RESID 17 (I): C 173.935 173.935 178.860 -4.925 RESID 17 (I): CA 63.100 63.100 65.193 -2.093 RESID 17 (I): CB 38.107 38.107 37.905 0.202 RESID 17 (I): H 7.676 7.676 8.374 -0.698 RESID 18 (F): N 117.142 117.142 120.304 -3.162 RESID 18 (F): HA 4.430 4.430 4.238 0.192 RESID 18 (F): C 173.504 173.504 177.313 -3.809 RESID 18 (F): CA 58.500 58.500 61.068 -2.567 RESID 18 (F): CB 38.774 38.774 39.004 -0.230 RESID 18 (F): H 7.703 7.703 8.400 -0.697 RESID 19 (G): N 107.303 107.303 104.578 2.725 RESID 19 (G): C 171.593 171.593 174.023 -2.430 RESID 19 (G): CA 45.600 45.600 45.120 0.480 RESID 19 (G): H 7.722 7.722 7.696 0.026 RESID 20 (Y): N 119.862 119.862 118.831 1.031 RESID 20 (Y): HA 4.392 4.392 4.135 0.257 RESID 20 (Y): C 173.174 173.174 174.683 -1.509 RESID 20 (Y): CA 58.500 58.500 58.714 -0.214 RESID 20 (Y): CB 38.404 38.404 37.613 0.791 RESID 20 (Y): H 7.880 7.880 7.837 0.043 RESID 21 (K): N 122.335 122.335 125.646 -3.311 RESID 21 (K): HA 4.390 4.390 4.427 -0.037 RESID 21 (K): C 173.547 173.547 175.403 -1.856 RESID 21 (K): CA 55.800 55.800 55.721 0.079 RESID 21 (K): CB 32.396 32.396 33.557 -1.161 RESID 21 (K): H 7.934 7.934 8.134 -0.200 RESID 22 (R): N 120.612 120.612 122.523 -1.911 RESID 22 (R): C 173.547 173.547 174.859 -1.312 RESID 22 (R): CA 55.834 55.834 56.908 -1.074 RESID 22 (R): CB 30.101 30.101 30.451 -0.350 RESID 22 (R): H 7.905 7.905 8.791 -0.886 RESID 23 (R): N 121.748 121.748 120.273 1.475 RESID 23 (R): HA 4.310 4.310 4.311 -0.001 RESID 23 (R): C 173.863 173.863 175.304 -1.441 RESID 23 (R): CA 55.800 55.800 56.354 -0.554 RESID 23 (R): CB 30.245 30.245 30.767 -0.522 RESID 23 (R): H 8.175 8.175 8.502 -0.327 RESID 24 (G): N 109.528 109.528 107.742 1.786 RESID 24 (G): C 171.752 171.752 173.547 -1.795 RESID 24 (G): CA 44.900 44.900 45.200 -0.299 RESID 24 (G): H 8.264 8.264 7.963 0.301 RESID 25 (G): N 108.563 108.563 108.051 0.512 RESID 25 (G): C 171.701 171.701 173.445 -1.744 RESID 25 (G): CA 44.600 44.600 44.487 0.113 RESID 25 (G): H 8.208 8.208 7.907 0.301 RESID 26 (V): N 121.164 121.164 120.099 1.065 RESID 26 (V): HA 4.010 4.010 4.039 -0.029 RESID 26 (V): C 175.888 175.888 174.900 0.988 RESID 26 (V): CA 63.900 63.900 62.931 0.969 RESID 26 (V): CB 30.690 30.690 31.546 -0.856 RESID 26 (V): H 8.485 8.485 8.724 -0.239 RESID 27 (P): C 177.660 177.660 175.905 1.755 RESID 27 (P): CA 61.847 61.847 62.962 -1.115 RESID 28 (S): N 116.023 116.023 113.060 2.963 RESID 28 (S): HA 4.280 4.280 4.581 -0.301 RESID 28 (S): CA 61.100 61.100 58.176 2.924 RESID 28 (S): H 7.948 7.948 8.297 -0.349 RESID 29 (L): N 124.029 124.029 124.308 -0.279 RESID 29 (L): HA 4.170 4.170 4.027 0.143 RESID 29 (L): C 176.132 176.132 178.121 -1.989 RESID 29 (L): CA 57.500 57.500 58.203 -0.703 RESID 29 (L): CB 42.038 42.038 41.217 0.821 RESID 29 (L): H 8.201 8.201 8.304 -0.103 RESID 30 (I): N 117.098 117.098 118.398 -1.300 RESID 30 (I): HA 4.370 4.370 3.655 0.715 RESID 30 (I): C 176.478 176.478 177.194 -0.716 RESID 30 (I): CA 63.079 63.079 64.071 -0.992 RESID 30 (I): CB 36.973 36.973 36.923 0.050 RESID 30 (I): H 7.662 7.662 8.278 -0.616 RESID 31 (A): N 122.447 122.447 121.379 1.068 RESID 31 (A): HA 4.034 4.034 4.045 -0.011 RESID 31 (A): C 177.067 177.067 179.993 -2.926 RESID 31 (A): CA 55.962 55.962 55.294 0.668 RESID 31 (A): CB 17.856 17.856 17.976 -0.120 RESID 31 (A): H 8.096 8.096 8.009 0.087 RESID 32 (G): N 104.056 104.056 106.651 -2.595 RESID 32 (G): C 174.251 174.251 176.066 -1.815 RESID 32 (G): CA 46.500 46.500 46.732 -0.232 RESID 32 (G): H 8.123 8.123 8.142 -0.019 RESID 33 (L): N 123.250 123.250 124.172 -0.922 RESID 33 (L): HA 3.857 3.857 4.106 -0.249 RESID 33 (L): C 176.033 176.033 178.103 -2.070 RESID 33 (L): CA 56.668 56.668 58.507 -1.839 RESID 33 (L): CB 41.721 41.721 42.111 -0.390 RESID 33 (L): H 7.914 7.914 8.064 -0.150 RESID 34 (F): N 119.757 119.757 119.102 0.655 RESID 34 (F): HA 4.200 4.200 4.008 0.192 RESID 34 (F): C 174.374 174.374 177.616 -3.242 RESID 34 (F): CA 59.876 59.876 62.271 -2.395 RESID 34 (F): CB 38.834 38.834 38.680 0.154 RESID 34 (F): H 8.287 8.287 8.748 -0.461 RESID 35 (V): N 117.791 117.791 119.490 -1.699 RESID 35 (V): HA 3.610 3.610 3.617 -0.007 RESID 35 (V): C 176.205 176.205 177.721 -1.516 RESID 35 (V): CA 64.559 64.559 66.626 -2.067 RESID 35 (V): CB 31.432 31.432 31.439 -0.007 RESID 35 (V): H 8.235 8.235 8.380 -0.145 RESID 36 (G): N 108.551 108.551 107.079 1.472 RESID 36 (G): C 173.749 173.749 176.079 -2.330 RESID 36 (G): CA 46.083 46.083 47.479 -1.396 RESID 36 (G): H 8.178 8.178 8.092 0.086 RESID 37 (C): N 121.173 121.173 120.862 0.311 RESID 37 (C): HA 4.180 4.180 3.764 0.416 RESID 37 (C): C 173.710 173.710 176.950 -3.240 RESID 37 (C): CA 63.000 63.000 63.778 -0.778 RESID 37 (C): CB 60.283 60.283 27.297 32.986 RESID 37 (C): H 8.253 8.253 8.310 -0.057 RESID 38 (L): N 120.283 120.283 120.276 0.007 RESID 38 (L): HA 4.060 4.060 3.695 0.365 RESID 38 (L): C 176.679 176.679 178.529 -1.850 RESID 38 (L): CA 56.027 56.027 58.383 -2.356 RESID 38 (L): CB 41.464 41.464 41.753 -0.289 RESID 38 (L): H 7.965 7.965 7.852 0.113 RESID 39 (A): N 122.249 122.249 120.457 1.792 RESID 39 (A): HA 4.142 4.142 3.917 0.225 RESID 39 (A): C 177.915 177.915 179.765 -1.850 RESID 39 (A): CA 53.717 53.717 55.382 -1.665 RESID 39 (A): CB 17.985 17.985 18.130 -0.144 RESID 39 (A): H 8.066 8.066 8.142 -0.076 RESID 40 (G): N 107.377 107.377 107.032 0.345 RESID 40 (G): C 172.527 172.527 176.146 -3.619 RESID 40 (G): CA 45.450 45.450 47.129 -1.679 RESID 40 (G): H 8.172 8.172 8.228 -0.056 RESID 41 (Y): N 122.409 122.409 122.560 -0.151 RESID 41 (Y): HA 3.799 3.799 4.054 -0.255 RESID 41 (Y): C 174.208 174.208 178.545 -4.337 RESID 41 (Y): CA 59.245 59.245 60.272 -1.027 RESID 41 (Y): CB 37.936 37.936 37.725 0.211 RESID 41 (Y): H 7.800 7.800 8.479 -0.679 RESID 42 (G): N 106.935 106.935 106.018 0.917 RESID 42 (G): C 172.642 172.642 175.817 -3.175 RESID 42 (G): CA 46.265 46.265 46.854 -0.589 RESID 42 (G): H 8.199 8.199 8.141 0.058 RESID 43 (A): N 123.018 123.018 123.952 -0.934 RESID 43 (A): HA 4.150 4.150 4.053 0.097 RESID 43 (A): C 176.398 176.398 179.222 -2.824 RESID 43 (A): CA 52.883 52.883 54.385 -1.502 RESID 43 (A): CB 18.241 18.241 18.368 -0.127 RESID 43 (A): H 7.758 7.758 8.121 -0.363 RESID 44 (Y): N 119.664 119.664 118.286 1.378 RESID 44 (Y): HA 4.318 4.318 4.306 0.012 RESID 44 (Y): C 174.180 174.180 177.448 -3.268 RESID 44 (Y): CA 58.593 58.593 60.809 -2.216 RESID 44 (Y): CB 38.192 38.192 38.759 -0.567 RESID 44 (Y): H 7.920 7.920 7.889 0.031 RESID 45 (R): N 119.516 119.516 119.096 0.420 RESID 45 (R): HA 3.930 3.930 4.315 -0.385 RESID 45 (R): C 174.423 174.423 177.801 -3.378 RESID 45 (R): CA 56.027 56.027 57.943 -1.916 RESID 45 (R): CB 30.173 30.173 31.659 -1.486 RESID 45 (R): H 7.956 7.956 8.095 -0.139 RESID 46 (V): N 116.437 116.437 120.247 -3.810 RESID 46 (V): HA 4.060 4.060 4.170 -0.110 RESID 46 (V): C 173.806 173.806 175.273 -1.467 RESID 46 (V): CA 62.300 62.300 61.121 1.179 RESID 46 (V): CB 31.521 31.521 29.317 2.204 RESID 46 (V): H 7.489 7.489 8.272 -0.783 RESID 47 (S): N 117.185 117.185 119.082 -1.897 RESID 47 (S): HA 4.401 4.401 4.344 0.057 RESID 47 (S): C 172.074 172.074 174.478 -2.404 RESID 47 (S): CA 58.133 58.133 60.081 -1.948 RESID 47 (S): CB 63.468 63.468 63.743 -0.275 RESID 47 (S): H 7.728 7.728 7.779 -0.051 RESID 48 (N): N 121.049 121.049 122.574 -1.525 RESID 48 (N): HA 4.590 4.590 4.828 -0.238 RESID 48 (N): CA 53.600 53.600 53.841 -0.241 RESID 48 (N): CB 38.641 38.641 39.792 -1.151 RESID 48 (N): H 8.228 8.228 8.767 -0.539 RESID 49 (D): N 120.276 120.276 119.984 0.292 RESID 49 (D): HA 4.530 4.530 4.627 -0.097 RESID 49 (D): CA 54.202 54.202 54.721 -0.519 RESID 49 (D): CB 40.374 40.374 41.273 -0.899 RESID 49 (D): H 8.192 8.192 8.069 0.123 RESID 50 (K): N 120.660 120.660 123.600 -2.940 RESID 50 (K): HA 4.200 4.200 4.531 -0.331 RESID 50 (K): C 173.474 173.474 175.646 -2.172 RESID 50 (K): CA 56.300 56.300 55.945 0.355 RESID 50 (K): CB 32.034 32.034 33.477 -1.444 RESID 50 (K): H 8.003 8.003 8.391 -0.388 RESID 51 (R): N 121.278 121.278 123.715 -2.437 RESID 51 (R): HA 4.200 4.200 4.395 -0.195 RESID 51 (R): C 173.303 173.303 175.955 -2.652 RESID 51 (R): CA 56.283 56.283 57.617 -1.334 RESID 51 (R): CB 30.238 30.238 30.856 -0.618 RESID 51 (R): H 8.091 8.091 8.805 -0.714 RESID 52 (D): N 121.185 121.185 116.631 4.554 RESID 52 (D): HA 4.615 4.615 4.713 -0.098 RESID 52 (D): C 173.777 173.777 175.444 -1.667 RESID 52 (D): CA 53.979 53.979 54.326 -0.347 RESID 52 (D): CB 40.245 40.245 43.302 -3.057 RESID 52 (D): H 8.261 8.261 8.113 0.148 RESID 53 (V): N 121.902 121.902 117.954 3.948 RESID 53 (V): HA 3.950 3.950 4.377 -0.427 RESID 53 (V): C 173.279 173.279 174.741 -1.462 RESID 53 (V): CA 63.176 63.176 62.819 0.357 RESID 53 (V): CB 32.099 32.099 32.168 -0.069 RESID 53 (V): H 7.997 7.997 7.689 0.308 RESID 54 (K): N 123.522 123.522 121.432 2.090 RESID 54 (K): HA 4.260 4.260 4.269 -0.009 RESID 54 (K): C 174.481 174.481 177.775 -3.294 RESID 54 (K): CA 56.347 56.347 59.120 -2.773 RESID 54 (K): CB 32.099 32.099 31.933 0.166 RESID 54 (K): H 8.054 8.054 8.061 -0.007 RESID 55 (V): N 120.647 120.647 119.249 1.398 RESID 55 (V): HA 3.947 3.947 3.619 0.328 RESID 55 (V): C 174.955 174.955 178.140 -3.185 RESID 55 (V): CA 64.600 64.600 64.990 -0.390 RESID 55 (V): CB 31.877 31.877 30.873 1.004 RESID 55 (V): H 8.225 8.225 7.823 0.402 RESID 56 (S): N 117.785 117.785 115.302 2.483 RESID 56 (S): HA 4.390 4.390 4.136 0.254 RESID 56 (S): C 172.300 172.300 176.544 -4.244 RESID 56 (S): CA 60.000 60.000 62.714 -2.714 RESID 56 (S): CB 62.879 62.879 62.771 0.108 RESID 56 (S): H 8.260 8.260 8.285 -0.025 RESID 57 (L): N 123.318 123.318 122.225 1.093 RESID 57 (L): HA 4.090 4.090 4.109 -0.019 RESID 57 (L): C 175.932 175.932 178.694 -2.762 RESID 57 (L): CA 57.502 57.502 58.397 -0.895 RESID 57 (L): CB 41.721 41.721 42.111 -0.390 RESID 57 (L): H 8.091 8.091 7.853 0.238 RESID 58 (F): N 118.020 118.020 117.892 0.128 RESID 58 (F): HA 4.330 4.330 4.335 -0.004 RESID 58 (F): C 174.912 174.912 178.272 -3.360 RESID 58 (F): CA 60.600 60.600 62.072 -1.472 RESID 58 (F): CB 38.552 38.552 38.597 -0.045 RESID 58 (F): H 8.066 8.066 8.571 -0.505 RESID 59 (T): N 115.324 115.324 117.806 -2.482 RESID 59 (T): HA 4.310 4.310 4.144 0.166 RESID 59 (T): C 173.380 173.380 176.186 -2.806 RESID 59 (T): CA 66.313 66.313 67.853 -1.540 RESID 59 (T): CB 67.700 67.700 68.854 -1.154 RESID 59 (T): H 8.287 8.287 8.415 -0.128 RESID 60 (A): N 123.621 123.621 124.910 -1.289 RESID 60 (A): HA 4.280 4.280 4.074 0.206 RESID 60 (A): C 176.978 176.978 178.930 -1.952 RESID 60 (A): CA 55.100 55.100 55.460 -0.360 RESID 60 (A): CB 17.728 17.728 18.313 -0.585 RESID 60 (A): H 7.983 7.983 8.751 -0.768 RESID 61 (F): N 118.520 118.520 118.709 -0.189 RESID 61 (F): HA 4.260 4.260 4.108 0.152 RESID 61 (F): C 175.369 175.369 177.689 -2.320 RESID 61 (F): CA 60.179 60.179 62.696 -2.517 RESID 61 (F): CB 38.706 38.706 39.006 -0.300 RESID 61 (F): H 8.007 8.007 8.406 -0.399 RESID 62 (F): N 122.314 122.314 119.837 2.477 RESID 62 (F): HA 4.000 4.000 4.177 -0.177 RESID 62 (F): C 174.697 174.697 177.348 -2.651 RESID 62 (F): CA 60.517 60.517 61.284 -0.767 RESID 62 (F): CB 38.770 38.770 39.065 -0.295 RESID 62 (F): H 8.546 8.546 8.278 0.268 RESID 63 (L): N 119.399 119.399 120.986 -1.587 RESID 63 (L): HA 3.870 3.870 3.613 0.257 RESID 63 (L): C 175.774 175.774 178.522 -2.748 RESID 63 (L): CA 56.925 56.925 58.863 -1.938 RESID 63 (L): CB 41.207 41.207 41.891 -0.684 RESID 63 (L): H 8.396 8.396 8.630 -0.234 RESID 64 (A): N 120.221 120.221 119.780 0.441 RESID 64 (A): HA 3.960 3.960 3.476 0.484 RESID 64 (A): C 177.267 177.267 179.432 -2.165 RESID 64 (A): CA 54.600 54.600 55.358 -0.758 RESID 64 (A): CB 17.784 17.784 17.989 -0.205 RESID 64 (A): H 8.025 8.025 8.352 -0.327 RESID 65 (T): N 113.648 113.648 114.175 -0.527 RESID 65 (T): HA 3.980 3.980 3.906 0.074 RESID 65 (T): CA 66.291 66.291 65.929 0.362 RESID 65 (T): CB 67.914 67.914 68.519 -0.605 RESID 65 (T): H 7.717 7.717 7.978 -0.261 RESID 66 (I): N 120.291 120.291 119.489 0.802 RESID 66 (I): HA 3.740 3.740 3.688 0.052 RESID 66 (I): C 174.951 174.951 176.663 -1.712 RESID 66 (I): CA 64.880 64.880 61.675 3.204 RESID 66 (I): CB 37.166 37.166 37.081 0.084 RESID 66 (I): H 7.738 7.738 7.796 -0.058 RESID 67 (M): N 117.618 117.618 116.468 1.150 RESID 67 (M): HA 4.220 4.220 3.939 0.281 RESID 67 (M): C 175.142 175.142 177.287 -2.145 RESID 67 (M): CA 56.723 56.723 57.194 -0.471 RESID 67 (M): CB 31.951 31.951 32.707 -0.756 RESID 67 (M): H 7.823 7.823 7.654 0.169 RESID 68 (G): N 107.110 107.110 106.519 0.591 RESID 68 (G): C 172.260 172.260 173.385 -1.125 RESID 68 (G): CA 45.800 45.800 45.177 0.623 RESID 68 (G): H 7.937 7.937 8.193 -0.256 RESID 69 (V): N 120.431 120.431 116.930 3.501 RESID 69 (V): HA 4.220 4.220 4.647 -0.427 RESID 69 (V): CA 63.900 63.900 60.804 3.096 RESID 69 (V): CB 31.506 31.506 32.097 -0.591 RESID 69 (V): H 7.697 7.697 8.239 -0.542 RESID 70 (R): N 121.420 121.420 121.092 0.328 RESID 70 (R): HA 3.810 3.810 4.496 -0.686 RESID 70 (R): CA 56.400 56.400 55.991 0.409 RESID 70 (R): CB 30.097 30.097 30.107 -0.010 RESID 70 (R): H 7.889 7.889 8.314 -0.425 RESID 71 (F): N 119.949 119.949 116.899 3.050 RESID 71 (F): HA 4.510 4.510 4.643 -0.133 RESID 71 (F): CA 58.600 58.600 56.527 2.073 RESID 71 (F): CB 39.145 39.145 39.057 0.088 RESID 71 (F): H 8.101 8.101 8.066 0.035 RESID 72 (K): N 122.193 122.193 121.163 1.030 RESID 72 (K): CA 56.800 56.800 55.401 1.399 RESID 72 (K): CB 32.322 32.322 32.751 -0.429 RESID 72 (K): H 8.090 8.090 7.464 0.626 RESID 73 (R): N 119.650 119.650 118.565 1.085 RESID 73 (R): CA 56.089 56.089 56.758 -0.669 RESID 73 (R): CB 30.171 30.171 30.920 -0.749 RESID 73 (R): H 8.052 8.052 8.320 -0.268 RESID 74 (S): N 115.734 115.734 114.513 1.221 RESID 74 (S): CA 58.355 58.355 58.157 0.198 RESID 74 (S): CB 63.404 63.404 64.019 -0.615 RESID 74 (S): H 7.912 7.912 7.679 0.233 RESID 75 (K): N 122.370 122.370 121.073 1.297 RESID 75 (K): CA 56.135 56.135 56.039 0.096 RESID 75 (K): CB 32.175 32.175 33.534 -1.359 RESID 75 (K): H 8.067 8.067 8.245 -0.178 RESID 77 (I): N 119.592 119.592 119.425 0.167 RESID 77 (I): HA 3.810 3.810 4.078 -0.268 RESID 77 (I): CA 64.900 64.900 62.533 2.366 RESID 77 (I): CB 39.145 39.145 38.670 0.475 RESID 77 (I): H 7.837 7.837 7.931 -0.094 RESID 78 (M): N 121.645 121.645 117.798 3.847 RESID 78 (M): CA 52.982 52.982 52.314 0.668 RESID 78 (M): CB 32.173 32.173 35.154 -2.981 RESID 78 (M): H 7.950 7.950 7.562 0.388 RESID 79 (P): HA 4.140 4.140 4.564 -0.424 RESID 79 (P): C 173.921 173.921 177.106 -3.185 RESID 79 (P): CA 62.800 62.800 62.080 0.720 RESID 79 (P): CB 31.136 31.136 32.703 -1.567 RESID 80 (A): N 124.431 124.431 127.085 -2.654 RESID 80 (A): HA 4.400 4.400 3.989 0.411 RESID 80 (A): C 176.234 176.234 179.306 -3.072 RESID 80 (A): CA 53.300 53.300 54.864 -1.565 RESID 80 (A): CB 18.498 18.498 18.680 -0.182 RESID 80 (A): H 8.320 8.320 8.469 -0.149 RESID 81 (G): N 106.834 106.834 107.715 -0.881 RESID 81 (G): C 172.398 172.398 176.080 -3.682 RESID 81 (G): CA 45.600 45.600 47.312 -1.712 RESID 81 (G): H 8.458 8.458 8.365 0.093 RESID 82 (L): N 121.043 121.043 121.096 -0.053 RESID 82 (L): HA 4.200 4.200 3.987 0.213 RESID 82 (L): C 174.783 174.783 178.393 -3.610 RESID 82 (L): CA 56.300 56.300 57.455 -1.155 RESID 82 (L): CB 42.106 42.106 42.132 -0.026 RESID 82 (L): H 7.687 7.687 7.650 0.037 RESID 83 (V): N 114.737 114.737 118.471 -3.734 RESID 83 (V): HA 3.980 3.980 3.500 0.480 RESID 83 (V): C 173.634 173.634 177.730 -4.096 RESID 83 (V): CA 62.400 62.400 66.727 -4.327 RESID 83 (V): CB 31.585 31.585 31.389 0.196 RESID 83 (V): H 7.602 7.602 7.727 -0.125 RESID 84 (A): N 124.320 124.320 121.501 2.819 RESID 84 (A): HA 4.150 4.150 4.135 0.015 RESID 84 (A): C 175.746 175.746 179.715 -3.969 RESID 84 (A): CA 53.300 53.300 55.196 -1.896 RESID 84 (A): CB 18.241 18.241 17.916 0.325 RESID 84 (A): H 7.891 7.891 8.126 -0.235 RESID 85 (G): N 106.807 106.807 108.399 -1.592 RESID 85 (G): C 171.752 171.752 175.631 -3.879 RESID 85 (G): CA 45.249 45.249 46.671 -1.422 RESID 85 (G): H 8.204 8.204 8.037 0.167 RESID 86 (L): N 121.266 121.266 122.540 -1.274 RESID 86 (L): HA 4.380 4.380 4.057 0.323 RESID 86 (L): C 173.702 173.702 178.812 -5.110 RESID 86 (L): CA 55.000 55.000 57.621 -2.621 RESID 86 (L): CB 42.298 42.298 41.961 0.337 RESID 86 (L): H 7.718 7.718 8.393 -0.675 RESID 87 (S): N 115.658 115.658 115.141 0.517 RESID 87 (S): HA 4.370 4.370 4.096 0.274 RESID 87 (S): C 172.479 172.479 176.491 -4.012 RESID 87 (S): CA 57.200 57.200 62.056 -4.856 RESID 87 (S): CB 64.174 64.174 63.043 1.131 RESID 87 (S): H 7.659 7.659 7.977 -0.318 RESID 88 (L): N 123.720 123.720 122.375 1.345 RESID 88 (L): HA 4.600 4.600 3.910 0.690 RESID 88 (L): C 175.932 175.932 178.630 -2.698 RESID 88 (L): CA 57.600 57.600 58.280 -0.680 RESID 88 (L): CB 41.400 41.400 41.911 -0.511 RESID 88 (L): H 8.733 8.733 8.001 0.732 RESID 89 (M): N 116.684 116.684 117.671 -0.987 RESID 89 (M): HA 4.280 4.280 3.979 0.301 RESID 89 (M): C 175.789 175.789 178.558 -2.769 RESID 89 (M): CA 56.915 56.915 59.694 -2.779 RESID 89 (M): CB 31.007 31.007 32.621 -1.614 RESID 89 (M): H 8.342 8.342 8.067 0.275 RESID 90 (M): N 119.182 119.182 120.049 -0.867 RESID 90 (M): HA 4.110 4.110 4.054 0.056 RESID 90 (M): C 175.588 175.588 178.443 -2.855 RESID 90 (M): CA 57.951 57.951 59.167 -1.216 RESID 90 (M): CB 32.226 32.226 32.385 -0.159 RESID 90 (M): H 7.720 7.720 7.998 -0.278 RESID 91 (I): N 119.077 119.077 120.147 -1.070 RESID 91 (I): HA 4.110 4.110 3.591 0.519 RESID 91 (I): C 174.634 174.634 178.188 -3.554 RESID 91 (I): CA 64.100 64.100 65.434 -1.334 RESID 91 (I): CB 37.143 37.143 37.594 -0.451 RESID 91 (I): H 7.662 7.662 8.330 -0.668 RESID 92 (L): N 119.646 119.646 118.429 1.217 RESID 92 (L): HA 4.530 4.530 3.977 0.553 RESID 92 (L): C 175.430 175.430 179.518 -4.088 RESID 92 (L): CA 57.800 57.800 57.866 -0.066 RESID 92 (L): CB 40.758 40.758 40.541 0.217 RESID 92 (L): H 8.142 8.142 8.002 0.140 RESID 93 (R): N 116.394 116.394 119.653 -3.259 RESID 93 (R): HA 4.140 4.140 4.085 0.055 RESID 93 (R): C 175.961 175.961 178.708 -2.747 RESID 93 (R): CA 59.100 59.100 58.841 0.259 RESID 93 (R): CB 29.404 29.404 29.860 -0.456 RESID 93 (R): H 7.893 7.893 7.923 -0.030 RESID 94 (L): N 119.114 119.114 120.781 -1.667 RESID 94 (L): HA 4.110 4.110 3.988 0.122 RESID 94 (L): C 175.889 175.889 179.569 -3.680 RESID 94 (L): CA 57.300 57.300 58.339 -1.039 RESID 94 (L): CB 41.296 41.296 41.913 -0.617 RESID 94 (L): H 7.622 7.622 8.077 -0.455 RESID 95 (V): N 117.704 117.704 118.516 -0.812 RESID 95 (V): HA 3.530 3.530 3.575 -0.045 RESID 95 (V): C 175.042 175.042 177.860 -2.818 RESID 95 (V): CA 66.419 66.419 66.424 -0.005 RESID 95 (V): CB 31.357 31.357 31.856 -0.499 RESID 95 (V): H 8.026 8.026 7.480 0.546 RESID 96 (L): N 117.185 117.185 120.095 -2.910 RESID 96 (L): HA 3.980 3.980 3.909 0.071 RESID 96 (L): C 176.579 176.579 178.594 -2.015 RESID 96 (L): CA 56.800 56.800 57.815 -1.015 RESID 96 (L): CB 40.951 40.951 41.874 -0.923 RESID 96 (L): H 7.893 7.893 7.714 0.179 RESID 97 (L): N 118.471 118.471 119.343 -0.872 RESID 97 (L): HA 4.180 4.180 4.035 0.145 RESID 97 (L): C 175.802 175.802 178.695 -2.893 RESID 97 (L): CA 56.300 56.300 57.243 -0.943 RESID 97 (L): CB 41.592 41.592 41.212 0.380 RESID 97 (L): H 7.545 7.545 7.771 -0.226 RESID 98 (L): N 118.162 118.162 118.103 0.059 RESID 98 (L): HA 4.230 4.230 4.019 0.211 RESID 98 (L): C 174.174 174.174 178.211 -4.037 RESID 98 (L): CA 56.283 56.283 56.890 -0.607 RESID 98 (L): CB 42.362 42.362 42.370 -0.008 RESID 98 (L): H 7.688 7.688 7.860 -0.172 N HA C CA CB H RESID 3 (L): -0.716 ----- 0.325 1.879 -0.504 -0.449 RESID 4 (I): -2.811 -0.532 0.237 3.558 -3.873 -0.057 RESID 5 (G): -7.009 ----- -0.798 1.091 ----- -0.293 RESID 6 (F): -4.389 0.413 -2.538 -1.627 -0.336 0.053 RESID 7 (G): 1.064 ----- -3.960 -0.351 ----- 0.121 RESID 8 (Y): -1.522 0.054 -3.209 0.325 -0.340 0.371 RESID 9 (A): -0.587 0.168 -1.196 -0.030 -0.010 -0.286 RESID 10 (A): 0.224 -0.329 -3.427 0.127 -0.934 0.228 RESID 11 (L): -1.048 -0.071 -1.918 -0.058 -0.973 0.197 RESID 12 (V): -0.419 0.131 -1.348 -1.332 0.337 -0.021 RESID 13 (T): 3.185 0.756 -3.115 -0.261 -0.891 -0.179 RESID 14 (F): -1.526 0.221 -3.382 -0.808 -0.043 0.137 RESID 15 (G): 0.418 ----- -3.637 -0.377 ----- -0.005 RESID 16 (S): -2.268 0.176 ----- -1.623 0.006 -0.352 RESID 17 (I): -0.226 0.403 -4.925 -2.093 0.202 -0.698 RESID 18 (F): -3.162 0.192 -3.809 -2.567 -0.230 -0.697 RESID 19 (G): 2.725 ----- -2.430 0.480 ----- 0.026 RESID 20 (Y): 1.031 0.257 -1.509 -0.214 0.791 0.043 RESID 21 (K): -3.311 -0.037 -1.856 0.079 -1.161 -0.200 RESID 22 (R): -1.911 ----- -1.312 -1.074 -0.350 -0.886 RESID 23 (R): 1.475 -0.001 -1.441 -0.554 -0.522 -0.327 RESID 24 (G): 1.786 ----- -1.795 -0.299 ----- 0.301 RESID 25 (G): 0.512 ----- -1.744 0.113 ----- 0.301 RESID 26 (V): 1.065 -0.029 0.988 0.969 -0.856 -0.239 RESID 27 (P): ----- ----- 1.755 -1.115 ----- ----- RESID 28 (S): 2.963 -0.301 ----- 2.924 ----- -0.349 RESID 29 (L): -0.279 0.143 -1.989 -0.703 0.821 -0.103 RESID 30 (I): -1.300 0.715 -0.716 -0.992 0.050 -0.616 RESID 31 (A): 1.068 -0.011 -2.926 0.668 -0.120 0.087 RESID 32 (G): -2.595 ----- -1.815 -0.232 ----- -0.019 RESID 33 (L): -0.922 -0.249 -2.070 -1.839 -0.390 -0.150 RESID 34 (F): 0.655 0.192 -3.242 -2.395 0.154 -0.461 RESID 35 (V): -1.699 -0.007 -1.516 -2.067 -0.007 -0.145 RESID 36 (G): 1.472 ----- -2.330 -1.396 ----- 0.086 RESID 37 (C): 0.311 0.416 -3.240 -0.778 32.986 -0.057 RESID 38 (L): 0.007 0.365 -1.850 -2.356 -0.289 0.113 RESID 39 (A): 1.792 0.225 -1.850 -1.665 -0.144 -0.076 RESID 40 (G): 0.345 ----- -3.619 -1.679 ----- -0.056 RESID 41 (Y): -0.151 -0.255 -4.337 -1.027 0.211 -0.679 RESID 42 (G): 0.917 ----- -3.175 -0.589 ----- 0.058 RESID 43 (A): -0.934 0.097 -2.824 -1.502 -0.127 -0.363 RESID 44 (Y): 1.378 0.012 -3.268 -2.216 -0.567 0.031 RESID 45 (R): 0.420 -0.385 -3.378 -1.916 -1.486 -0.139 RESID 46 (V): -3.810 -0.110 -1.467 1.179 2.204 -0.783 RESID 47 (S): -1.897 0.057 -2.404 -1.948 -0.275 -0.051 RESID 48 (N): -1.525 -0.238 ----- -0.241 -1.151 -0.539 RESID 49 (D): 0.292 -0.097 ----- -0.519 -0.899 0.123 RESID 50 (K): -2.940 -0.331 -2.172 0.355 -1.444 -0.388 RESID 51 (R): -2.437 -0.195 -2.652 -1.334 -0.618 -0.714 RESID 52 (D): 4.554 -0.098 -1.667 -0.347 -3.057 0.148 RESID 53 (V): 3.948 -0.427 -1.462 0.357 -0.069 0.308 RESID 54 (K): 2.090 -0.009 -3.294 -2.773 0.166 -0.007 RESID 55 (V): 1.398 0.328 -3.185 -0.390 1.004 0.402 RESID 56 (S): 2.483 0.254 -4.244 -2.714 0.108 -0.025 RESID 57 (L): 1.093 -0.019 -2.762 -0.895 -0.390 0.238 RESID 58 (F): 0.128 -0.004 -3.360 -1.472 -0.045 -0.505 RESID 59 (T): -2.482 0.166 -2.806 -1.540 -1.154 -0.128 RESID 60 (A): -1.289 0.206 -1.952 -0.360 -0.585 -0.768 RESID 61 (F): -0.189 0.152 -2.320 -2.517 -0.300 -0.399 RESID 62 (F): 2.477 -0.177 -2.651 -0.767 -0.295 0.268 RESID 63 (L): -1.587 0.257 -2.748 -1.938 -0.684 -0.234 RESID 64 (A): 0.441 0.484 -2.165 -0.758 -0.205 -0.327 RESID 65 (T): -0.527 0.074 ----- 0.362 -0.605 -0.261 RESID 66 (I): 0.802 0.052 -1.712 3.204 0.084 -0.058 RESID 67 (M): 1.150 0.281 -2.145 -0.471 -0.756 0.169 RESID 68 (G): 0.591 ----- -1.125 0.623 ----- -0.256 RESID 69 (V): 3.501 -0.427 ----- 3.096 -0.591 -0.542 RESID 70 (R): 0.328 -0.686 ----- 0.409 -0.010 -0.425 RESID 71 (F): 3.050 -0.133 ----- 2.073 0.088 0.035 RESID 72 (K): 1.030 ----- ----- 1.399 -0.429 0.626 RESID 73 (R): 1.085 ----- ----- -0.669 -0.749 -0.268 RESID 74 (S): 1.221 ----- ----- 0.198 -0.615 0.233 RESID 75 (K): 1.297 ----- ----- 0.096 -1.359 -0.178 RESID 77 (I): 0.167 -0.268 ----- 2.366 0.475 -0.094 RESID 78 (M): 3.847 ----- ----- 0.668 -2.981 0.388 RESID 79 (P): ----- -0.424 -3.185 0.720 -1.567 ----- RESID 80 (A): -2.654 0.411 -3.072 -1.565 -0.182 -0.149 RESID 81 (G): -0.881 ----- -3.682 -1.712 ----- 0.093 RESID 82 (L): -0.053 0.213 -3.610 -1.155 -0.026 0.037 RESID 83 (V): -3.734 0.480 -4.096 -4.327 0.196 -0.125 RESID 84 (A): 2.819 0.015 -3.969 -1.896 0.325 -0.235 RESID 85 (G): -1.592 ----- -3.879 -1.422 ----- 0.167 RESID 86 (L): -1.274 0.323 -5.110 -2.621 0.337 -0.675 RESID 87 (S): 0.517 0.274 -4.012 -4.856 1.131 -0.318 RESID 88 (L): 1.345 0.690 -2.698 -0.680 -0.511 0.732 RESID 89 (M): -0.987 0.301 -2.769 -2.779 -1.614 0.275 RESID 90 (M): -0.867 0.056 -2.855 -1.216 -0.159 -0.278 RESID 91 (I): -1.070 0.519 -3.554 -1.334 -0.451 -0.668 RESID 92 (L): 1.217 0.553 -4.088 -0.066 0.217 0.140 RESID 93 (R): -3.259 0.055 -2.747 0.259 -0.456 -0.030 RESID 94 (L): -1.667 0.122 -3.680 -1.039 -0.617 -0.455 RESID 95 (V): -0.812 -0.045 -2.818 -0.005 -0.499 0.546 RESID 96 (L): -2.910 0.071 -2.015 -1.015 -0.923 0.179 RESID 97 (L): -0.872 0.145 -2.893 -0.943 0.380 -0.226 RESID 98 (L): 0.059 0.211 -4.037 -0.607 -0.008 -0.172 DATA CS_STAT_INFO N RMS: 2.035 ppm Count: 94 Average Difference: 0.161 +/- 2.039 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 100 Average Difference: -0.085 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 2.839 ppm Count: 81 Average Difference: 2.559 +/- 1.238 ppm DATA CS_STAT_INFO CA RMS: 1.583 ppm Count: 96 Average Difference: 0.610 +/- 1.469 ppm DATA CS_STAT_INFO CB RMS: 3.797 ppm Count: 81 Average Difference: 0.016 +/- 3.820 ppm DATA CS_STAT_INFO HN RMS: 0.351 ppm Count: 94 Average Difference: 0.121 +/- 0.331 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 125.622 -5.086 RESID 2 (D): CA 55.918 55.918 54.030 1.888 RESID 2 (D): CB 37.959 37.959 41.696 -3.737 RESID 2 (D): H 7.863 7.863 8.633 -0.770 RESID 3 (L): N 121.414 121.414 124.572 -3.158 RESID 3 (L): C 176.162 176.162 176.368 -0.206 RESID 3 (L): CA 57.600 57.600 55.017 2.583 RESID 3 (L): CB 41.657 41.657 43.589 -1.932 RESID 3 (L): H 8.285 8.285 8.571 -0.286 RESID 4 (I): N 118.854 118.854 115.360 3.494 RESID 4 (I): HA 3.740 3.740 3.924 -0.184 RESID 4 (I): C 175.228 175.228 175.077 0.151 RESID 4 (I): CA 64.500 64.500 61.944 2.557 RESID 4 (I): CB 37.102 37.102 36.691 0.411 RESID 4 (I): H 8.031 8.031 8.038 -0.007 RESID 5 (G): N 107.478 107.478 107.936 -0.458 RESID 5 (G): C 174.424 174.424 173.976 0.448 RESID 5 (G): CA 47.059 47.059 44.854 2.205 RESID 5 (G): H 8.148 8.148 8.035 0.113 RESID 6 (F): N 122.774 122.774 123.732 -0.958 RESID 6 (F): HA 4.480 4.480 4.544 -0.064 RESID 6 (F): C 175.113 175.113 177.127 -2.014 RESID 6 (F): CA 60.017 60.017 59.898 0.119 RESID 6 (F): CB 38.774 38.774 39.610 -0.836 RESID 6 (F): H 8.194 8.194 8.593 -0.399 RESID 7 (G): N 107.938 107.938 108.187 -0.249 RESID 7 (G): C 171.838 171.838 175.975 -4.137 RESID 7 (G): CA 47.100 47.100 47.591 -0.491 RESID 7 (G): H 8.697 8.697 8.585 0.112 RESID 8 (Y): N 121.785 121.785 123.185 -1.400 RESID 8 (Y): HA 4.150 4.150 4.112 0.038 RESID 8 (Y): C 174.180 174.180 177.686 -3.506 RESID 8 (Y): CA 61.300 61.300 61.248 0.052 RESID 8 (Y): CB 37.959 37.959 38.311 -0.352 RESID 8 (Y): H 8.710 8.710 8.382 0.328 RESID 9 (A): N 120.233 120.233 121.175 -0.942 RESID 9 (A): HA 3.950 3.950 3.898 0.052 RESID 9 (A): C 178.059 178.059 178.862 -0.803 RESID 9 (A): CA 54.872 54.872 55.029 -0.157 RESID 9 (A): CB 17.562 17.562 17.779 -0.217 RESID 9 (A): H 7.843 7.843 8.172 -0.329 RESID 10 (A): N 121.797 121.797 120.981 0.816 RESID 10 (A): HA 3.950 3.950 4.213 -0.263 RESID 10 (A): C 176.191 176.191 179.758 -3.567 RESID 10 (A): CA 54.600 54.600 54.724 -0.124 RESID 10 (A): CB 17.562 17.562 18.383 -0.821 RESID 10 (A): H 8.212 8.212 8.011 0.201 RESID 11 (L): N 119.442 119.442 120.709 -1.267 RESID 11 (L): HA 3.937 3.937 4.034 -0.097 RESID 11 (L): C 176.694 176.694 178.564 -1.870 RESID 11 (L): CA 57.800 57.800 58.031 -0.231 RESID 11 (L): CB 41.222 41.222 42.150 -0.928 RESID 11 (L): H 8.065 8.065 7.895 0.170 RESID 12 (V): N 118.323 118.323 119.314 -0.991 RESID 12 (V): HA 3.640 3.640 3.465 0.175 RESID 12 (V): C 176.536 176.536 177.927 -1.391 RESID 12 (V): CA 65.400 65.400 67.672 -2.272 RESID 12 (V): CB 31.135 31.135 31.260 -0.125 RESID 12 (V): H 8.051 8.051 8.531 -0.480 RESID 13 (T): N 118.298 118.298 116.483 1.815 RESID 13 (T): HA 4.660 4.660 3.883 0.777 RESID 13 (T): C 173.734 173.734 176.552 -2.818 RESID 13 (T): CA 66.300 66.300 67.010 -0.710 RESID 13 (T): CB 67.775 67.775 68.765 -0.990 RESID 13 (T): H 7.944 7.944 8.066 -0.121 RESID 14 (F): N 121.328 121.328 121.836 -0.508 RESID 14 (F): HA 4.340 4.340 4.046 0.294 RESID 14 (F): C 174.783 174.783 177.565 -2.782 RESID 14 (F): CA 60.500 60.500 61.513 -1.013 RESID 14 (F): CB 38.626 38.626 38.801 -0.175 RESID 14 (F): H 8.567 8.567 8.309 0.258 RESID 15 (G): N 106.871 106.871 106.429 0.442 RESID 15 (G): C 172.858 172.858 176.181 -3.323 RESID 15 (G): CA 46.900 46.900 47.196 -0.296 RESID 15 (G): H 8.475 8.475 8.609 -0.134 RESID 16 (S): N 116.214 116.214 118.012 -1.798 RESID 16 (S): HA 4.280 4.280 4.149 0.131 RESID 16 (S): CA 60.300 60.300 61.650 -1.350 RESID 16 (S): CB 62.879 62.879 62.991 -0.112 RESID 16 (S): H 7.963 7.963 8.443 -0.480 RESID 17 (I): N 121.024 121.024 121.681 -0.657 RESID 17 (I): HA 3.946 3.946 3.617 0.329 RESID 17 (I): C 173.935 173.935 177.482 -3.547 RESID 17 (I): CA 63.100 63.100 64.843 -1.743 RESID 17 (I): CB 38.107 38.107 38.047 0.060 RESID 17 (I): H 7.676 7.676 8.177 -0.501 RESID 18 (F): N 117.142 117.142 118.586 -1.444 RESID 18 (F): HA 4.430 4.430 4.092 0.338 RESID 18 (F): C 173.504 173.504 177.354 -3.850 RESID 18 (F): CA 58.500 58.500 60.624 -2.124 RESID 18 (F): CB 38.774 38.774 38.880 -0.106 RESID 18 (F): H 7.703 7.703 7.971 -0.268 RESID 19 (G): N 107.303 107.303 104.036 3.267 RESID 19 (G): C 171.593 171.593 173.957 -2.364 RESID 19 (G): CA 45.600 45.600 45.054 0.546 RESID 19 (G): H 7.722 7.722 7.739 -0.017 RESID 20 (Y): N 119.862 119.862 118.880 0.982 RESID 20 (Y): HA 4.392 4.392 4.105 0.287 RESID 20 (Y): C 173.174 173.174 174.533 -1.359 RESID 20 (Y): CA 58.500 58.500 59.007 -0.507 RESID 20 (Y): CB 38.404 38.404 38.410 -0.006 RESID 20 (Y): H 7.880 7.880 7.816 0.064 RESID 21 (K): N 122.335 122.335 125.391 -3.056 RESID 21 (K): HA 4.390 4.390 4.588 -0.198 RESID 21 (K): C 173.547 173.547 176.544 -2.997 RESID 21 (K): CA 55.800 55.800 55.118 0.682 RESID 21 (K): CB 32.396 32.396 33.613 -1.217 RESID 21 (K): H 7.934 7.934 8.041 -0.107 RESID 22 (R): N 120.612 120.612 120.389 0.223 RESID 22 (R): C 173.547 173.547 176.609 -3.062 RESID 22 (R): CA 55.834 55.834 57.812 -1.978 RESID 22 (R): CB 30.101 30.101 30.786 -0.685 RESID 22 (R): H 7.905 7.905 8.582 -0.677 RESID 23 (R): N 121.748 121.748 115.639 6.109 RESID 23 (R): HA 4.310 4.310 4.251 0.059 RESID 23 (R): C 173.863 173.863 174.348 -0.485 RESID 23 (R): CA 55.800 55.800 55.754 0.046 RESID 23 (R): CB 30.245 30.245 31.291 -1.046 RESID 23 (R): H 8.175 8.175 7.784 0.391 RESID 24 (G): N 109.528 109.528 108.418 1.110 RESID 24 (G): C 171.752 171.752 173.430 -1.678 RESID 24 (G): CA 44.900 44.900 44.674 0.226 RESID 24 (G): H 8.264 8.264 8.204 0.060 RESID 25 (G): N 108.563 108.563 108.748 -0.185 RESID 25 (G): C 171.701 171.701 173.168 -1.467 RESID 25 (G): CA 44.600 44.600 45.542 -0.942 RESID 25 (G): H 8.208 8.208 7.951 0.257 RESID 26 (V): N 121.164 121.164 117.708 3.456 RESID 26 (V): HA 4.010 4.010 4.561 -0.551 RESID 26 (V): C 175.888 175.888 173.552 2.336 RESID 26 (V): CA 63.900 63.900 59.483 4.417 RESID 26 (V): CB 30.690 30.690 33.722 -3.032 RESID 26 (V): H 8.485 8.485 7.565 0.920 RESID 27 (P): C 177.660 177.660 177.020 0.640 RESID 27 (P): CA 61.847 61.847 64.125 -2.278 RESID 28 (S): N 116.023 116.023 115.108 0.915 RESID 28 (S): HA 4.280 4.280 4.452 -0.172 RESID 28 (S): CA 61.100 61.100 60.096 1.004 RESID 28 (S): H 7.948 7.948 7.787 0.161 RESID 29 (L): N 124.029 124.029 123.542 0.487 RESID 29 (L): HA 4.170 4.170 3.992 0.178 RESID 29 (L): C 176.132 176.132 178.239 -2.107 RESID 29 (L): CA 57.500 57.500 58.010 -0.510 RESID 29 (L): CB 42.038 42.038 41.872 0.166 RESID 29 (L): H 8.201 8.201 8.015 0.186 RESID 30 (I): N 117.098 117.098 116.117 0.981 RESID 30 (I): HA 4.370 4.370 3.655 0.715 RESID 30 (I): C 176.478 176.478 177.395 -0.917 RESID 30 (I): CA 63.079 63.079 64.793 -1.714 RESID 30 (I): CB 36.973 36.973 36.548 0.425 RESID 30 (I): H 7.662 7.662 7.591 0.071 RESID 31 (A): N 122.447 122.447 122.627 -0.180 RESID 31 (A): HA 4.034 4.034 4.048 -0.014 RESID 31 (A): C 177.067 177.067 179.965 -2.898 RESID 31 (A): CA 55.962 55.962 55.230 0.732 RESID 31 (A): CB 17.856 17.856 17.627 0.229 RESID 31 (A): H 8.096 8.096 8.021 0.075 RESID 32 (G): N 104.056 104.056 106.646 -2.590 RESID 32 (G): C 174.251 174.251 176.037 -1.786 RESID 32 (G): CA 46.500 46.500 46.679 -0.179 RESID 32 (G): H 8.123 8.123 8.172 -0.049 RESID 33 (L): N 123.250 123.250 123.266 -0.016 RESID 33 (L): HA 3.857 3.857 4.244 -0.387 RESID 33 (L): C 176.033 176.033 177.823 -1.790 RESID 33 (L): CA 56.668 56.668 57.558 -0.890 RESID 33 (L): CB 41.721 41.721 42.191 -0.470 RESID 33 (L): H 7.914 7.914 8.000 -0.086 RESID 34 (F): N 119.757 119.757 119.904 -0.147 RESID 34 (F): HA 4.200 4.200 4.140 0.060 RESID 34 (F): C 174.374 174.374 177.128 -2.754 RESID 34 (F): CA 59.876 59.876 62.249 -2.373 RESID 34 (F): CB 38.834 38.834 39.287 -0.453 RESID 34 (F): H 8.287 8.287 8.655 -0.368 RESID 35 (V): N 117.791 117.791 119.283 -1.492 RESID 35 (V): HA 3.610 3.610 3.735 -0.125 RESID 35 (V): C 176.205 176.205 177.671 -1.466 RESID 35 (V): CA 64.559 64.559 66.630 -2.071 RESID 35 (V): CB 31.432 31.432 31.865 -0.433 RESID 35 (V): H 8.235 8.235 8.590 -0.355 RESID 36 (G): N 108.551 108.551 107.094 1.457 RESID 36 (G): C 173.749 173.749 175.553 -1.804 RESID 36 (G): CA 46.083 46.083 47.472 -1.389 RESID 36 (G): H 8.178 8.178 8.205 -0.027 RESID 37 (C): N 121.173 121.173 120.775 0.398 RESID 37 (C): HA 4.180 4.180 3.966 0.214 RESID 37 (C): C 173.710 173.710 176.568 -2.858 RESID 37 (C): CA 63.000 63.000 64.077 -1.077 RESID 37 (C): CB 60.283 60.283 27.994 32.289 RESID 37 (C): H 8.253 8.253 7.956 0.297 RESID 38 (L): N 120.283 120.283 121.090 -0.807 RESID 38 (L): HA 4.060 4.060 3.717 0.343 RESID 38 (L): C 176.679 176.679 178.240 -1.561 RESID 38 (L): CA 56.027 56.027 58.352 -2.325 RESID 38 (L): CB 41.464 41.464 41.940 -0.476 RESID 38 (L): H 7.965 7.965 8.000 -0.035 RESID 39 (A): N 122.249 122.249 119.281 2.968 RESID 39 (A): HA 4.142 4.142 3.910 0.232 RESID 39 (A): C 177.915 177.915 179.842 -1.927 RESID 39 (A): CA 53.717 53.717 55.280 -1.563 RESID 39 (A): CB 17.985 17.985 18.013 -0.028 RESID 39 (A): H 8.066 8.066 8.327 -0.261 RESID 40 (G): N 107.377 107.377 107.167 0.210 RESID 40 (G): C 172.527 172.527 175.499 -2.972 RESID 40 (G): CA 45.450 45.450 46.902 -1.452 RESID 40 (G): H 8.172 8.172 8.129 0.043 RESID 41 (Y): N 122.409 122.409 124.230 -1.821 RESID 41 (Y): HA 3.799 3.799 4.024 -0.225 RESID 41 (Y): C 174.208 174.208 178.091 -3.883 RESID 41 (Y): CA 59.245 59.245 60.989 -1.744 RESID 41 (Y): CB 37.936 37.936 37.880 0.056 RESID 41 (Y): H 7.800 7.800 8.251 -0.451 RESID 42 (G): N 106.935 106.935 105.721 1.214 RESID 42 (G): C 172.642 172.642 175.448 -2.806 RESID 42 (G): CA 46.265 46.265 46.854 -0.589 RESID 42 (G): H 8.199 8.199 8.171 0.028 RESID 43 (A): N 123.018 123.018 124.833 -1.815 RESID 43 (A): HA 4.150 4.150 3.889 0.261 RESID 43 (A): C 176.398 176.398 178.481 -2.083 RESID 43 (A): CA 52.883 52.883 54.741 -1.858 RESID 43 (A): CB 18.241 18.241 18.402 -0.161 RESID 43 (A): H 7.758 7.758 8.263 -0.505 RESID 44 (Y): N 119.664 119.664 118.356 1.308 RESID 44 (Y): HA 4.318 4.318 4.223 0.095 RESID 44 (Y): C 174.180 174.180 177.596 -3.416 RESID 44 (Y): CA 58.593 58.593 61.288 -2.695 RESID 44 (Y): CB 38.192 38.192 38.759 -0.567 RESID 44 (Y): H 7.920 7.920 8.109 -0.189 RESID 45 (R): N 119.516 119.516 118.201 1.315 RESID 45 (R): HA 3.930 3.930 3.937 -0.007 RESID 45 (R): C 174.423 174.423 177.902 -3.479 RESID 45 (R): CA 56.027 56.027 58.820 -2.793 RESID 45 (R): CB 30.173 30.173 30.376 -0.203 RESID 45 (R): H 7.956 7.956 7.755 0.201 RESID 46 (V): N 116.437 116.437 117.029 -0.592 RESID 46 (V): HA 4.060 4.060 3.950 0.110 RESID 46 (V): C 173.806 173.806 175.492 -1.686 RESID 46 (V): CA 62.300 62.300 63.060 -0.761 RESID 46 (V): CB 31.521 31.521 32.541 -1.020 RESID 46 (V): H 7.489 7.489 8.213 -0.724 RESID 47 (S): N 117.185 117.185 114.832 2.353 RESID 47 (S): HA 4.401 4.401 4.180 0.221 RESID 47 (S): C 172.074 172.074 173.566 -1.492 RESID 47 (S): CA 58.133 58.133 59.244 -1.111 RESID 47 (S): CB 63.468 63.468 62.462 1.006 RESID 47 (S): H 7.728 7.728 7.956 -0.228 RESID 48 (N): N 121.049 121.049 120.873 0.176 RESID 48 (N): HA 4.590 4.590 4.663 -0.073 RESID 48 (N): CA 53.600 53.600 53.983 -0.383 RESID 48 (N): CB 38.641 38.641 40.811 -2.170 RESID 48 (N): H 8.228 8.228 8.536 -0.308 RESID 49 (D): N 120.276 120.276 120.613 -0.337 RESID 49 (D): HA 4.530 4.530 4.701 -0.171 RESID 49 (D): CA 54.202 54.202 53.415 0.787 RESID 49 (D): CB 40.374 40.374 40.936 -0.562 RESID 49 (D): H 8.192 8.192 8.223 -0.031 RESID 50 (K): N 120.660 120.660 121.824 -1.164 RESID 50 (K): HA 4.200 4.200 3.920 0.280 RESID 50 (K): C 173.474 173.474 175.545 -2.071 RESID 50 (K): CA 56.300 56.300 57.531 -1.231 RESID 50 (K): CB 32.034 32.034 32.043 -0.009 RESID 50 (K): H 8.003 8.003 8.388 -0.385 RESID 51 (R): N 121.278 121.278 117.111 4.167 RESID 51 (R): HA 4.200 4.200 4.363 -0.163 RESID 51 (R): C 173.303 173.303 174.423 -1.120 RESID 51 (R): CA 56.283 56.283 57.536 -1.253 RESID 51 (R): CB 30.238 30.238 32.447 -2.209 RESID 51 (R): H 8.091 8.091 8.527 -0.436 RESID 52 (D): N 121.185 121.185 115.304 5.881 RESID 52 (D): HA 4.615 4.615 4.898 -0.283 RESID 52 (D): C 173.777 173.777 175.726 -1.949 RESID 52 (D): CA 53.979 53.979 52.463 1.516 RESID 52 (D): CB 40.245 40.245 43.114 -2.869 RESID 52 (D): H 8.261 8.261 7.777 0.484 RESID 53 (V): N 121.902 121.902 118.539 3.363 RESID 53 (V): HA 3.950 3.950 3.558 0.392 RESID 53 (V): C 173.279 173.279 177.760 -4.481 RESID 53 (V): CA 63.176 63.176 65.690 -2.514 RESID 53 (V): CB 32.099 32.099 30.936 1.163 RESID 53 (V): H 7.997 7.997 8.648 -0.651 RESID 54 (K): N 123.522 123.522 120.208 3.314 RESID 54 (K): HA 4.260 4.260 3.952 0.308 RESID 54 (K): C 174.481 174.481 178.684 -4.203 RESID 54 (K): CA 56.347 56.347 59.532 -3.185 RESID 54 (K): CB 32.099 32.099 32.460 -0.361 RESID 54 (K): H 8.054 8.054 8.041 0.013 RESID 55 (V): N 120.647 120.647 118.561 2.086 RESID 55 (V): HA 3.947 3.947 3.608 0.339 RESID 55 (V): C 174.955 174.955 178.160 -3.205 RESID 55 (V): CA 64.600 64.600 66.780 -2.180 RESID 55 (V): CB 31.877 31.877 31.497 0.380 RESID 55 (V): H 8.225 8.225 7.766 0.459 RESID 56 (S): N 117.785 117.785 114.427 3.358 RESID 56 (S): HA 4.390 4.390 4.178 0.212 RESID 56 (S): C 172.300 172.300 176.722 -4.422 RESID 56 (S): CA 60.000 60.000 62.065 -2.065 RESID 56 (S): CB 62.879 62.879 62.937 -0.058 RESID 56 (S): H 8.260 8.260 7.769 0.491 RESID 57 (L): N 123.318 123.318 121.824 1.494 RESID 57 (L): HA 4.090 4.090 4.106 -0.016 RESID 57 (L): C 175.932 175.932 178.847 -2.915 RESID 57 (L): CA 57.502 57.502 57.906 -0.404 RESID 57 (L): CB 41.721 41.721 41.333 0.388 RESID 57 (L): H 8.091 8.091 7.538 0.553 RESID 58 (F): N 118.020 118.020 119.193 -1.173 RESID 58 (F): HA 4.330 4.330 4.389 -0.059 RESID 58 (F): C 174.912 174.912 177.704 -2.792 RESID 58 (F): CA 60.600 60.600 61.487 -0.887 RESID 58 (F): CB 38.552 38.552 38.940 -0.388 RESID 58 (F): H 8.066 8.066 8.580 -0.514 RESID 59 (T): N 115.324 115.324 118.460 -3.136 RESID 59 (T): HA 4.310 4.310 4.194 0.116 RESID 59 (T): C 173.380 173.380 176.321 -2.941 RESID 59 (T): CA 66.313 66.313 67.807 -1.494 RESID 59 (T): CB 67.700 67.700 68.701 -1.001 RESID 59 (T): H 8.287 8.287 8.312 -0.025 RESID 60 (A): N 123.621 123.621 124.406 -0.785 RESID 60 (A): HA 4.280 4.280 4.158 0.122 RESID 60 (A): C 176.978 176.978 179.209 -2.231 RESID 60 (A): CA 55.100 55.100 55.106 -0.006 RESID 60 (A): CB 17.728 17.728 18.163 -0.435 RESID 60 (A): H 7.983 7.983 8.486 -0.503 RESID 61 (F): N 118.520 118.520 119.861 -1.341 RESID 61 (F): HA 4.260 4.260 4.088 0.172 RESID 61 (F): C 175.369 175.369 176.958 -1.589 RESID 61 (F): CA 60.179 60.179 61.735 -1.556 RESID 61 (F): CB 38.706 38.706 39.122 -0.416 RESID 61 (F): H 8.007 8.007 8.336 -0.329 RESID 62 (F): N 122.314 122.314 119.546 2.768 RESID 62 (F): HA 4.000 4.000 3.911 0.089 RESID 62 (F): C 174.697 174.697 177.039 -2.342 RESID 62 (F): CA 60.517 60.517 61.166 -0.649 RESID 62 (F): CB 38.770 38.770 39.240 -0.470 RESID 62 (F): H 8.546 8.546 8.056 0.490 RESID 63 (L): N 119.399 119.399 121.613 -2.214 RESID 63 (L): HA 3.870 3.870 3.868 0.002 RESID 63 (L): C 175.774 175.774 178.928 -3.154 RESID 63 (L): CA 56.925 56.925 57.927 -1.002 RESID 63 (L): CB 41.207 41.207 40.718 0.489 RESID 63 (L): H 8.396 8.396 8.582 -0.186 RESID 64 (A): N 120.221 120.221 120.582 -0.361 RESID 64 (A): HA 3.960 3.960 3.795 0.165 RESID 64 (A): C 177.267 177.267 179.580 -2.313 RESID 64 (A): CA 54.600 54.600 55.442 -0.842 RESID 64 (A): CB 17.784 17.784 18.034 -0.250 RESID 64 (A): H 8.025 8.025 8.401 -0.376 RESID 65 (T): N 113.648 113.648 115.284 -1.636 RESID 65 (T): HA 3.980 3.980 3.941 0.039 RESID 65 (T): CA 66.291 66.291 66.765 -0.474 RESID 65 (T): CB 67.914 67.914 68.182 -0.268 RESID 65 (T): H 7.717 7.717 7.883 -0.166 RESID 66 (I): N 120.291 120.291 119.946 0.345 RESID 66 (I): HA 3.740 3.740 3.650 0.090 RESID 66 (I): C 174.951 174.951 176.919 -1.968 RESID 66 (I): CA 64.880 64.880 63.702 1.178 RESID 66 (I): CB 37.166 37.166 38.052 -0.886 RESID 66 (I): H 7.738 7.738 7.654 0.084 RESID 67 (M): N 117.618 117.618 117.812 -0.194 RESID 67 (M): HA 4.220 4.220 4.322 -0.102 RESID 67 (M): C 175.142 175.142 177.116 -1.974 RESID 67 (M): CA 56.723 56.723 57.617 -0.894 RESID 67 (M): CB 31.951 31.951 33.246 -1.295 RESID 67 (M): H 7.823 7.823 7.874 -0.051 RESID 68 (G): N 107.110 107.110 105.148 1.962 RESID 68 (G): C 172.260 172.260 173.550 -1.290 RESID 68 (G): CA 45.800 45.800 45.031 0.769 RESID 68 (G): H 7.937 7.937 8.170 -0.233 RESID 69 (V): N 120.431 120.431 117.617 2.814 RESID 69 (V): HA 4.220 4.220 4.252 -0.032 RESID 69 (V): CA 63.900 63.900 62.489 1.411 RESID 69 (V): CB 31.506 31.506 34.295 -2.789 RESID 69 (V): H 7.697 7.697 8.078 -0.381 RESID 70 (R): N 121.420 121.420 119.274 2.146 RESID 70 (R): HA 3.810 3.810 4.482 -0.672 RESID 70 (R): CA 56.400 56.400 56.235 0.165 RESID 70 (R): CB 30.097 30.097 30.244 -0.147 RESID 70 (R): H 7.889 7.889 8.199 -0.310 RESID 71 (F): N 119.949 119.949 121.778 -1.829 RESID 71 (F): HA 4.510 4.510 4.819 -0.309 RESID 71 (F): CA 58.600 58.600 56.753 1.847 RESID 71 (F): CB 39.145 39.145 39.375 -0.230 RESID 71 (F): H 8.101 8.101 7.977 0.124 RESID 72 (K): N 122.193 122.193 121.555 0.638 RESID 72 (K): CA 56.800 56.800 55.540 1.260 RESID 72 (K): CB 32.322 32.322 33.583 -1.260 RESID 72 (K): H 8.090 8.090 8.551 -0.461 RESID 73 (R): N 119.650 119.650 121.709 -2.059 RESID 73 (R): CA 56.089 56.089 55.227 0.862 RESID 73 (R): CB 30.171 30.171 32.087 -1.917 RESID 73 (R): H 8.052 8.052 8.322 -0.270 RESID 74 (S): N 115.734 115.734 113.646 2.088 RESID 74 (S): CA 58.355 58.355 58.458 -0.103 RESID 74 (S): CB 63.404 63.404 62.954 0.450 RESID 74 (S): H 7.912 7.912 8.353 -0.441 RESID 75 (K): N 122.370 122.370 123.237 -0.867 RESID 75 (K): CA 56.135 56.135 57.008 -0.873 RESID 75 (K): CB 32.175 32.175 32.830 -0.655 RESID 75 (K): H 8.067 8.067 7.942 0.125 RESID 77 (I): N 119.592 119.592 118.189 1.403 RESID 77 (I): HA 3.810 3.810 3.849 -0.039 RESID 77 (I): CA 64.900 64.900 62.142 2.758 RESID 77 (I): CB 39.145 39.145 37.379 1.766 RESID 77 (I): H 7.837 7.837 8.118 -0.281 RESID 78 (M): N 121.645 121.645 124.286 -2.641 RESID 78 (M): CA 52.982 52.982 55.343 -2.361 RESID 78 (M): CB 32.173 32.173 33.051 -0.878 RESID 78 (M): H 7.950 7.950 7.999 -0.049 RESID 79 (P): HA 4.140 4.140 4.408 -0.268 RESID 79 (P): C 173.921 173.921 177.232 -3.311 RESID 79 (P): CA 62.800 62.800 64.442 -1.642 RESID 79 (P): CB 31.136 31.136 31.418 -0.282 RESID 80 (A): N 124.431 124.431 121.595 2.836 RESID 80 (A): HA 4.400 4.400 4.000 0.400 RESID 80 (A): C 176.234 176.234 179.980 -3.746 RESID 80 (A): CA 53.300 53.300 55.192 -1.892 RESID 80 (A): CB 18.498 18.498 18.025 0.473 RESID 80 (A): H 8.320 8.320 8.284 0.036 RESID 81 (G): N 106.834 106.834 106.943 -0.109 RESID 81 (G): C 172.398 172.398 176.079 -3.681 RESID 81 (G): CA 45.600 45.600 47.085 -1.485 RESID 81 (G): H 8.458 8.458 8.158 0.300 RESID 82 (L): N 121.043 121.043 122.407 -1.364 RESID 82 (L): HA 4.200 4.200 3.980 0.220 RESID 82 (L): C 174.783 174.783 178.774 -3.991 RESID 82 (L): CA 56.300 56.300 57.827 -1.527 RESID 82 (L): CB 42.106 42.106 41.966 0.140 RESID 82 (L): H 7.687 7.687 7.650 0.037 RESID 83 (V): N 114.737 114.737 118.088 -3.351 RESID 83 (V): HA 3.980 3.980 3.518 0.462 RESID 83 (V): C 173.634 173.634 177.834 -4.200 RESID 83 (V): CA 62.400 62.400 66.346 -3.946 RESID 83 (V): CB 31.585 31.585 31.082 0.503 RESID 83 (V): H 7.602 7.602 7.795 -0.193 RESID 84 (A): N 124.320 124.320 121.471 2.849 RESID 84 (A): HA 4.150 4.150 4.097 0.053 RESID 84 (A): C 175.746 175.746 179.698 -3.952 RESID 84 (A): CA 53.300 53.300 55.245 -1.945 RESID 84 (A): CB 18.241 18.241 18.069 0.172 RESID 84 (A): H 7.891 7.891 8.209 -0.318 RESID 85 (G): N 106.807 106.807 108.396 -1.589 RESID 85 (G): C 171.752 171.752 175.938 -4.186 RESID 85 (G): CA 45.249 45.249 46.873 -1.624 RESID 85 (G): H 8.204 8.204 8.096 0.108 RESID 86 (L): N 121.266 121.266 123.135 -1.869 RESID 86 (L): HA 4.380 4.380 4.038 0.342 RESID 86 (L): C 173.702 173.702 178.738 -5.036 RESID 86 (L): CA 55.000 55.000 57.776 -2.776 RESID 86 (L): CB 42.298 42.298 41.093 1.205 RESID 86 (L): H 7.718 7.718 8.342 -0.624 RESID 87 (S): N 115.658 115.658 115.001 0.657 RESID 87 (S): HA 4.370 4.370 4.199 0.171 RESID 87 (S): C 172.479 172.479 176.762 -4.283 RESID 87 (S): CA 57.200 57.200 61.632 -4.432 RESID 87 (S): CB 64.174 64.174 62.884 1.290 RESID 87 (S): H 7.659 7.659 8.106 -0.447 RESID 88 (L): N 123.720 123.720 122.652 1.068 RESID 88 (L): HA 4.600 4.600 3.940 0.660 RESID 88 (L): C 175.932 175.932 178.925 -2.993 RESID 88 (L): CA 57.600 57.600 57.999 -0.399 RESID 88 (L): CB 41.400 41.400 41.220 0.180 RESID 88 (L): H 8.733 8.733 8.137 0.596 RESID 89 (M): N 116.684 116.684 117.984 -1.300 RESID 89 (M): HA 4.280 4.280 3.948 0.332 RESID 89 (M): C 175.789 175.789 178.688 -2.899 RESID 89 (M): CA 56.915 56.915 59.114 -2.199 RESID 89 (M): CB 31.007 31.007 32.159 -1.152 RESID 89 (M): H 8.342 8.342 8.188 0.153 RESID 90 (M): N 119.182 119.182 119.191 -0.009 RESID 90 (M): HA 4.110 4.110 3.978 0.132 RESID 90 (M): C 175.588 175.588 178.831 -3.243 RESID 90 (M): CA 57.951 57.951 59.434 -1.483 RESID 90 (M): CB 32.226 32.226 32.494 -0.268 RESID 90 (M): H 7.720 7.720 8.099 -0.379 RESID 91 (I): N 119.077 119.077 119.287 -0.210 RESID 91 (I): HA 4.110 4.110 3.691 0.419 RESID 91 (I): C 174.634 174.634 178.463 -3.829 RESID 91 (I): CA 64.100 64.100 64.655 -0.555 RESID 91 (I): CB 37.143 37.143 36.796 0.347 RESID 91 (I): H 7.662 7.662 8.151 -0.489 RESID 92 (L): N 119.646 119.646 119.364 0.282 RESID 92 (L): HA 4.530 4.530 3.966 0.564 RESID 92 (L): C 175.430 175.430 179.500 -4.070 RESID 92 (L): CA 57.800 57.800 58.061 -0.261 RESID 92 (L): CB 40.758 40.758 40.772 -0.014 RESID 92 (L): H 8.142 8.142 8.264 -0.122 RESID 93 (R): N 116.394 116.394 117.171 -0.777 RESID 93 (R): HA 4.140 4.140 4.084 0.056 RESID 93 (R): C 175.961 175.961 178.402 -2.441 RESID 93 (R): CA 59.100 59.100 58.829 0.271 RESID 93 (R): CB 29.404 29.404 29.842 -0.438 RESID 93 (R): H 7.893 7.893 8.462 -0.569 RESID 94 (L): N 119.114 119.114 120.774 -1.660 RESID 94 (L): HA 4.110 4.110 4.094 0.016 RESID 94 (L): C 175.889 175.889 178.660 -2.771 RESID 94 (L): CA 57.300 57.300 57.696 -0.396 RESID 94 (L): CB 41.296 41.296 41.133 0.163 RESID 94 (L): H 7.622 7.622 7.934 -0.312 RESID 95 (V): N 117.704 117.704 117.661 0.043 RESID 95 (V): HA 3.530 3.530 3.788 -0.258 RESID 95 (V): C 175.042 175.042 178.153 -3.111 RESID 95 (V): CA 66.419 66.419 65.528 0.891 RESID 95 (V): CB 31.357 31.357 32.242 -0.885 RESID 95 (V): H 8.026 8.026 7.215 0.811 RESID 96 (L): N 117.185 117.185 121.185 -4.000 RESID 96 (L): HA 3.980 3.980 3.928 0.052 RESID 96 (L): C 176.579 176.579 178.824 -2.245 RESID 96 (L): CA 56.800 56.800 58.190 -1.389 RESID 96 (L): CB 40.951 40.951 41.118 -0.167 RESID 96 (L): H 7.893 7.893 7.965 -0.072 RESID 97 (L): N 118.471 118.471 119.043 -0.572 RESID 97 (L): HA 4.180 4.180 3.866 0.314 RESID 97 (L): C 175.802 175.802 179.141 -3.339 RESID 97 (L): CA 56.300 56.300 57.798 -1.498 RESID 97 (L): CB 41.592 41.592 41.921 -0.329 RESID 97 (L): H 7.545 7.545 8.270 -0.725 RESID 98 (L): N 118.162 118.162 118.901 -0.739 RESID 98 (L): HA 4.230 4.230 4.146 0.084 RESID 98 (L): C 174.174 174.174 178.014 -3.840 RESID 98 (L): CA 56.283 56.283 56.555 -0.272 RESID 98 (L): CB 42.362 42.362 42.668 -0.306 RESID 98 (L): H 7.688 7.688 7.713 -0.025 N HA C CA CB H RESID 3 (L): -3.158 ----- -0.206 2.583 -1.932 -0.286 RESID 4 (I): 3.494 -0.184 0.151 2.557 0.411 -0.007 RESID 5 (G): -0.458 ----- 0.448 2.205 ----- 0.113 RESID 6 (F): -0.958 -0.064 -2.014 0.119 -0.836 -0.399 RESID 7 (G): -0.249 ----- -4.137 -0.491 ----- 0.112 RESID 8 (Y): -1.400 0.038 -3.506 0.052 -0.352 0.328 RESID 9 (A): -0.942 0.052 -0.803 -0.157 -0.217 -0.329 RESID 10 (A): 0.816 -0.263 -3.567 -0.124 -0.821 0.201 RESID 11 (L): -1.267 -0.097 -1.870 -0.231 -0.928 0.170 RESID 12 (V): -0.991 0.175 -1.391 -2.272 -0.125 -0.480 RESID 13 (T): 1.815 0.777 -2.818 -0.710 -0.990 -0.121 RESID 14 (F): -0.508 0.294 -2.782 -1.013 -0.175 0.258 RESID 15 (G): 0.442 ----- -3.323 -0.296 ----- -0.134 RESID 16 (S): -1.798 0.131 ----- -1.350 -0.112 -0.480 RESID 17 (I): -0.657 0.329 -3.547 -1.743 0.060 -0.501 RESID 18 (F): -1.444 0.338 -3.850 -2.124 -0.106 -0.268 RESID 19 (G): 3.267 ----- -2.364 0.546 ----- -0.017 RESID 20 (Y): 0.982 0.287 -1.359 -0.507 -0.006 0.064 RESID 21 (K): -3.056 -0.198 -2.997 0.682 -1.217 -0.107 RESID 22 (R): 0.223 ----- -3.062 -1.978 -0.685 -0.677 RESID 23 (R): 6.109 0.059 -0.485 0.046 -1.046 0.391 RESID 24 (G): 1.110 ----- -1.678 0.226 ----- 0.060 RESID 25 (G): -0.185 ----- -1.467 -0.942 ----- 0.257 RESID 26 (V): 3.456 -0.551 2.336 4.417 -3.032 0.920 RESID 27 (P): ----- ----- 0.640 -2.278 ----- ----- RESID 28 (S): 0.915 -0.172 ----- 1.004 ----- 0.161 RESID 29 (L): 0.487 0.178 -2.107 -0.510 0.166 0.186 RESID 30 (I): 0.981 0.715 -0.917 -1.714 0.425 0.071 RESID 31 (A): -0.180 -0.014 -2.898 0.732 0.229 0.075 RESID 32 (G): -2.590 ----- -1.786 -0.179 ----- -0.049 RESID 33 (L): -0.016 -0.387 -1.790 -0.890 -0.470 -0.086 RESID 34 (F): -0.147 0.060 -2.754 -2.373 -0.453 -0.368 RESID 35 (V): -1.492 -0.125 -1.466 -2.071 -0.433 -0.355 RESID 36 (G): 1.457 ----- -1.804 -1.389 ----- -0.027 RESID 37 (C): 0.398 0.214 -2.858 -1.077 32.289 0.297 RESID 38 (L): -0.807 0.343 -1.561 -2.325 -0.476 -0.035 RESID 39 (A): 2.968 0.232 -1.927 -1.563 -0.028 -0.261 RESID 40 (G): 0.210 ----- -2.972 -1.452 ----- 0.043 RESID 41 (Y): -1.821 -0.225 -3.883 -1.744 0.056 -0.451 RESID 42 (G): 1.214 ----- -2.806 -0.589 ----- 0.028 RESID 43 (A): -1.815 0.261 -2.083 -1.858 -0.161 -0.505 RESID 44 (Y): 1.308 0.095 -3.416 -2.695 -0.567 -0.189 RESID 45 (R): 1.315 -0.007 -3.479 -2.793 -0.203 0.201 RESID 46 (V): -0.592 0.110 -1.686 -0.761 -1.020 -0.724 RESID 47 (S): 2.353 0.221 -1.492 -1.111 1.006 -0.228 RESID 48 (N): 0.176 -0.073 ----- -0.383 -2.170 -0.308 RESID 49 (D): -0.337 -0.171 ----- 0.787 -0.562 -0.031 RESID 50 (K): -1.164 0.280 -2.071 -1.231 -0.009 -0.385 RESID 51 (R): 4.167 -0.163 -1.120 -1.253 -2.209 -0.436 RESID 52 (D): 5.881 -0.283 -1.949 1.516 -2.869 0.484 RESID 53 (V): 3.363 0.392 -4.481 -2.514 1.163 -0.651 RESID 54 (K): 3.314 0.308 -4.203 -3.185 -0.361 0.013 RESID 55 (V): 2.086 0.339 -3.205 -2.180 0.380 0.459 RESID 56 (S): 3.358 0.212 -4.422 -2.065 -0.058 0.491 RESID 57 (L): 1.494 -0.016 -2.915 -0.404 0.388 0.553 RESID 58 (F): -1.173 -0.059 -2.792 -0.887 -0.388 -0.514 RESID 59 (T): -3.136 0.116 -2.941 -1.494 -1.001 -0.025 RESID 60 (A): -0.785 0.122 -2.231 -0.006 -0.435 -0.503 RESID 61 (F): -1.341 0.172 -1.589 -1.556 -0.416 -0.329 RESID 62 (F): 2.768 0.089 -2.342 -0.649 -0.470 0.490 RESID 63 (L): -2.214 0.002 -3.154 -1.002 0.489 -0.186 RESID 64 (A): -0.361 0.165 -2.313 -0.842 -0.250 -0.376 RESID 65 (T): -1.636 0.039 ----- -0.474 -0.268 -0.166 RESID 66 (I): 0.345 0.090 -1.968 1.178 -0.886 0.084 RESID 67 (M): -0.194 -0.102 -1.974 -0.894 -1.295 -0.051 RESID 68 (G): 1.962 ----- -1.290 0.769 ----- -0.233 RESID 69 (V): 2.814 -0.032 ----- 1.411 -2.789 -0.381 RESID 70 (R): 2.146 -0.672 ----- 0.165 -0.147 -0.310 RESID 71 (F): -1.829 -0.309 ----- 1.847 -0.230 0.124 RESID 72 (K): 0.638 ----- ----- 1.260 -1.260 -0.461 RESID 73 (R): -2.059 ----- ----- 0.862 -1.917 -0.270 RESID 74 (S): 2.088 ----- ----- -0.103 0.450 -0.441 RESID 75 (K): -0.867 ----- ----- -0.873 -0.655 0.125 RESID 77 (I): 1.403 -0.039 ----- 2.758 1.766 -0.281 RESID 78 (M): -2.641 ----- ----- -2.361 -0.878 -0.049 RESID 79 (P): ----- -0.268 -3.311 -1.642 -0.282 ----- RESID 80 (A): 2.836 0.400 -3.746 -1.892 0.473 0.036 RESID 81 (G): -0.109 ----- -3.681 -1.485 ----- 0.300 RESID 82 (L): -1.364 0.220 -3.991 -1.527 0.140 0.037 RESID 83 (V): -3.351 0.462 -4.200 -3.946 0.503 -0.193 RESID 84 (A): 2.849 0.053 -3.952 -1.945 0.172 -0.318 RESID 85 (G): -1.589 ----- -4.186 -1.624 ----- 0.108 RESID 86 (L): -1.869 0.342 -5.036 -2.776 1.205 -0.624 RESID 87 (S): 0.657 0.171 -4.283 -4.432 1.290 -0.447 RESID 88 (L): 1.068 0.660 -2.993 -0.399 0.180 0.596 RESID 89 (M): -1.300 0.332 -2.899 -2.199 -1.152 0.153 RESID 90 (M): -0.009 0.132 -3.243 -1.483 -0.268 -0.379 RESID 91 (I): -0.210 0.419 -3.829 -0.555 0.347 -0.489 RESID 92 (L): 0.282 0.564 -4.070 -0.261 -0.014 -0.122 RESID 93 (R): -0.777 0.056 -2.441 0.271 -0.438 -0.569 RESID 94 (L): -1.660 0.016 -2.771 -0.396 0.163 -0.312 RESID 95 (V): 0.043 -0.258 -3.111 0.891 -0.885 0.811 RESID 96 (L): -4.000 0.052 -2.245 -1.389 -0.167 -0.072 RESID 97 (L): -0.572 0.314 -3.339 -1.498 -0.329 -0.725 RESID 98 (L): -0.739 0.084 -3.840 -0.272 -0.306 -0.025 DATA CS_STAT_INFO N RMS: 2.054 ppm Count: 94 Average Difference: -0.129 +/- 2.061 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 100 Average Difference: -0.082 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 2.850 ppm Count: 81 Average Difference: 2.537 +/- 1.307 ppm DATA CS_STAT_INFO CA RMS: 1.639 ppm Count: 96 Average Difference: 0.694 +/- 1.493 ppm DATA CS_STAT_INFO CB RMS: 3.732 ppm Count: 81 Average Difference: 0.021 +/- 3.755 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 94 Average Difference: 0.103 +/- 0.347 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 122.099 -1.563 RESID 2 (D): CA 55.918 55.918 55.044 0.874 RESID 2 (D): CB 37.959 37.959 41.717 -3.758 RESID 2 (D): H 7.863 7.863 8.307 -0.444 RESID 3 (L): N 121.414 121.414 123.498 -2.084 RESID 3 (L): C 176.162 176.162 175.667 0.495 RESID 3 (L): CA 57.600 57.600 54.933 2.667 RESID 3 (L): CB 41.657 41.657 42.491 -0.834 RESID 3 (L): H 8.285 8.285 8.279 0.006 RESID 4 (I): N 118.854 118.854 119.211 -0.357 RESID 4 (I): HA 3.740 3.740 4.294 -0.554 RESID 4 (I): C 175.228 175.228 176.380 -1.152 RESID 4 (I): CA 64.500 64.500 61.305 3.195 RESID 4 (I): CB 37.102 37.102 38.642 -1.540 RESID 4 (I): H 8.031 8.031 7.937 0.094 RESID 5 (G): N 107.478 107.478 110.131 -2.653 RESID 5 (G): C 174.424 174.424 176.187 -1.763 RESID 5 (G): CA 47.059 47.059 45.218 1.841 RESID 5 (G): H 8.148 8.148 8.083 0.065 RESID 6 (F): N 122.774 122.774 123.738 -0.964 RESID 6 (F): HA 4.480 4.480 4.361 0.119 RESID 6 (F): C 175.113 175.113 177.085 -1.972 RESID 6 (F): CA 60.017 60.017 59.101 0.916 RESID 6 (F): CB 38.774 38.774 38.490 0.283 RESID 6 (F): H 8.194 8.194 8.441 -0.247 RESID 7 (G): N 107.938 107.938 108.279 -0.341 RESID 7 (G): C 171.838 171.838 175.909 -4.071 RESID 7 (G): CA 47.100 47.100 47.102 -0.003 RESID 7 (G): H 8.697 8.697 7.010 1.687 RESID 8 (Y): N 121.785 121.785 123.027 -1.242 RESID 8 (Y): HA 4.150 4.150 4.069 0.081 RESID 8 (Y): C 174.180 174.180 177.564 -3.384 RESID 8 (Y): CA 61.300 61.300 61.216 0.084 RESID 8 (Y): CB 37.959 37.959 38.269 -0.310 RESID 8 (Y): H 8.710 8.710 8.205 0.505 RESID 9 (A): N 120.233 120.233 120.430 -0.197 RESID 9 (A): HA 3.950 3.950 3.970 -0.020 RESID 9 (A): C 178.059 178.059 178.861 -0.802 RESID 9 (A): CA 54.872 54.872 55.175 -0.303 RESID 9 (A): CB 17.562 17.562 17.817 -0.255 RESID 9 (A): H 7.843 7.843 8.261 -0.418 RESID 10 (A): N 121.797 121.797 121.597 0.200 RESID 10 (A): HA 3.950 3.950 4.251 -0.301 RESID 10 (A): C 176.191 176.191 179.685 -3.494 RESID 10 (A): CA 54.600 54.600 54.635 -0.035 RESID 10 (A): CB 17.562 17.562 18.287 -0.725 RESID 10 (A): H 8.212 8.212 7.827 0.385 RESID 11 (L): N 119.442 119.442 120.862 -1.420 RESID 11 (L): HA 3.937 3.937 4.097 -0.160 RESID 11 (L): C 176.694 176.694 179.176 -2.482 RESID 11 (L): CA 57.800 57.800 57.987 -0.187 RESID 11 (L): CB 41.222 41.222 41.036 0.186 RESID 11 (L): H 8.065 8.065 7.963 0.102 RESID 12 (V): N 118.323 118.323 118.714 -0.391 RESID 12 (V): HA 3.640 3.640 3.557 0.083 RESID 12 (V): C 176.536 176.536 178.333 -1.797 RESID 12 (V): CA 65.400 65.400 66.808 -1.408 RESID 12 (V): CB 31.135 31.135 30.837 0.298 RESID 12 (V): H 8.051 8.051 8.203 -0.152 RESID 13 (T): N 118.298 118.298 116.378 1.920 RESID 13 (T): HA 4.660 4.660 3.946 0.714 RESID 13 (T): C 173.734 173.734 176.475 -2.741 RESID 13 (T): CA 66.300 66.300 67.366 -1.066 RESID 13 (T): CB 67.775 67.775 68.864 -1.089 RESID 13 (T): H 7.944 7.944 8.008 -0.064 RESID 14 (F): N 121.328 121.328 121.789 -0.461 RESID 14 (F): HA 4.340 4.340 4.088 0.252 RESID 14 (F): C 174.783 174.783 177.698 -2.915 RESID 14 (F): CA 60.500 60.500 60.997 -0.497 RESID 14 (F): CB 38.626 38.626 38.775 -0.149 RESID 14 (F): H 8.567 8.567 8.364 0.203 RESID 15 (G): N 106.871 106.871 106.925 -0.054 RESID 15 (G): C 172.858 172.858 175.782 -2.924 RESID 15 (G): CA 46.900 46.900 47.027 -0.127 RESID 15 (G): H 8.475 8.475 8.453 0.022 RESID 16 (S): N 116.214 116.214 117.902 -1.688 RESID 16 (S): HA 4.280 4.280 4.047 0.233 RESID 16 (S): CA 60.300 60.300 61.590 -1.290 RESID 16 (S): CB 62.879 62.879 63.157 -0.278 RESID 16 (S): H 7.963 7.963 8.107 -0.144 RESID 17 (I): N 121.024 121.024 120.455 0.569 RESID 17 (I): HA 3.946 3.946 3.818 0.128 RESID 17 (I): C 173.935 173.935 178.534 -4.599 RESID 17 (I): CA 63.100 63.100 64.233 -1.133 RESID 17 (I): CB 38.107 38.107 36.988 1.119 RESID 17 (I): H 7.676 7.676 8.491 -0.815 RESID 18 (F): N 117.142 117.142 120.842 -3.700 RESID 18 (F): HA 4.430 4.430 4.152 0.278 RESID 18 (F): C 173.504 173.504 177.002 -3.498 RESID 18 (F): CA 58.500 58.500 60.569 -2.070 RESID 18 (F): CB 38.774 38.774 38.602 0.172 RESID 18 (F): H 7.703 7.703 7.970 -0.267 RESID 19 (G): N 107.303 107.303 105.835 1.468 RESID 19 (G): C 171.593 171.593 174.702 -3.109 RESID 19 (G): CA 45.600 45.600 45.158 0.442 RESID 19 (G): H 7.722 7.722 7.561 0.161 RESID 20 (Y): N 119.862 119.862 118.877 0.985 RESID 20 (Y): HA 4.392 4.392 4.013 0.379 RESID 20 (Y): C 173.174 173.174 174.483 -1.309 RESID 20 (Y): CA 58.500 58.500 59.367 -0.867 RESID 20 (Y): CB 38.404 38.404 36.437 1.967 RESID 20 (Y): H 7.880 7.880 8.084 -0.204 RESID 21 (K): N 122.335 122.335 116.473 5.862 RESID 21 (K): HA 4.390 4.390 4.368 0.022 RESID 21 (K): C 173.547 173.547 174.928 -1.381 RESID 21 (K): CA 55.800 55.800 55.717 0.083 RESID 21 (K): CB 32.396 32.396 34.409 -2.013 RESID 21 (K): H 7.934 7.934 7.583 0.351 RESID 22 (R): N 120.612 120.612 119.970 0.642 RESID 22 (R): C 173.547 173.547 175.434 -1.887 RESID 22 (R): CA 55.834 55.834 56.676 -0.842 RESID 22 (R): CB 30.101 30.101 28.439 1.662 RESID 22 (R): H 7.905 7.905 8.813 -0.908 RESID 23 (R): N 121.748 121.748 115.906 5.842 RESID 23 (R): HA 4.310 4.310 3.959 0.351 RESID 23 (R): C 173.863 173.863 175.414 -1.551 RESID 23 (R): CA 55.800 55.800 57.259 -1.459 RESID 23 (R): CB 30.245 30.245 29.996 0.249 RESID 23 (R): H 8.175 8.175 8.115 0.060 RESID 24 (G): N 109.528 109.528 105.912 3.616 RESID 24 (G): C 171.752 171.752 174.994 -3.242 RESID 24 (G): CA 44.900 44.900 45.144 -0.244 RESID 24 (G): H 8.264 8.264 8.758 -0.494 RESID 25 (G): N 108.563 108.563 112.001 -3.438 RESID 25 (G): C 171.701 171.701 175.220 -3.519 RESID 25 (G): CA 44.600 44.600 45.648 -1.048 RESID 25 (G): H 8.208 8.208 8.670 -0.462 RESID 26 (V): N 121.164 121.164 120.807 0.357 RESID 26 (V): HA 4.010 4.010 4.074 -0.064 RESID 26 (V): C 175.888 175.888 175.627 0.261 RESID 26 (V): CA 63.900 63.900 60.995 2.905 RESID 26 (V): CB 30.690 30.690 30.807 -0.117 RESID 26 (V): H 8.485 8.485 7.702 0.783 RESID 27 (P): C 177.660 177.660 177.034 0.626 RESID 27 (P): CA 61.847 61.847 65.131 -3.284 RESID 28 (S): N 116.023 116.023 109.600 6.423 RESID 28 (S): HA 4.280 4.280 4.586 -0.306 RESID 28 (S): CA 61.100 61.100 58.233 2.867 RESID 28 (S): H 7.948 7.948 7.839 0.109 RESID 29 (L): N 124.029 124.029 123.656 0.373 RESID 29 (L): HA 4.170 4.170 3.940 0.230 RESID 29 (L): C 176.132 176.132 178.294 -2.162 RESID 29 (L): CA 57.500 57.500 58.317 -0.817 RESID 29 (L): CB 42.038 42.038 41.839 0.199 RESID 29 (L): H 8.201 8.201 8.110 0.091 RESID 30 (I): N 117.098 117.098 117.543 -0.445 RESID 30 (I): HA 4.370 4.370 3.622 0.748 RESID 30 (I): C 176.478 176.478 177.696 -1.218 RESID 30 (I): CA 63.079 63.079 64.742 -1.663 RESID 30 (I): CB 36.973 36.973 37.225 -0.252 RESID 30 (I): H 7.662 7.662 8.041 -0.379 RESID 31 (A): N 122.447 122.447 121.757 0.690 RESID 31 (A): HA 4.034 4.034 3.964 0.070 RESID 31 (A): C 177.067 177.067 179.781 -2.714 RESID 31 (A): CA 55.962 55.962 55.240 0.722 RESID 31 (A): CB 17.856 17.856 17.736 0.120 RESID 31 (A): H 8.096 8.096 7.875 0.221 RESID 32 (G): N 104.056 104.056 106.589 -2.533 RESID 32 (G): C 174.251 174.251 176.275 -2.024 RESID 32 (G): CA 46.500 46.500 46.597 -0.097 RESID 32 (G): H 8.123 8.123 8.089 0.034 RESID 33 (L): N 123.250 123.250 123.895 -0.645 RESID 33 (L): HA 3.857 3.857 4.025 -0.168 RESID 33 (L): C 176.033 176.033 178.222 -2.189 RESID 33 (L): CA 56.668 56.668 58.334 -1.665 RESID 33 (L): CB 41.721 41.721 42.279 -0.558 RESID 33 (L): H 7.914 7.914 8.006 -0.092 RESID 34 (F): N 119.757 119.757 118.664 1.093 RESID 34 (F): HA 4.200 4.200 4.129 0.071 RESID 34 (F): C 174.374 174.374 178.508 -4.134 RESID 34 (F): CA 59.876 59.876 61.653 -1.777 RESID 34 (F): CB 38.834 38.834 38.490 0.344 RESID 34 (F): H 8.287 8.287 8.595 -0.308 RESID 35 (V): N 117.791 117.791 116.367 1.424 RESID 35 (V): HA 3.610 3.610 3.792 -0.182 RESID 35 (V): C 176.205 176.205 178.073 -1.868 RESID 35 (V): CA 64.559 64.559 65.513 -0.954 RESID 35 (V): CB 31.432 31.432 30.435 0.997 RESID 35 (V): H 8.235 8.235 8.302 -0.067 RESID 36 (G): N 108.551 108.551 109.308 -0.757 RESID 36 (G): C 173.749 173.749 175.920 -2.171 RESID 36 (G): CA 46.083 46.083 47.439 -1.356 RESID 36 (G): H 8.178 8.178 8.207 -0.029 RESID 37 (C): N 121.173 121.173 121.006 0.167 RESID 37 (C): HA 4.180 4.180 4.112 0.068 RESID 37 (C): C 173.710 173.710 177.136 -3.426 RESID 37 (C): CA 63.000 63.000 61.198 1.802 RESID 37 (C): CB 60.283 60.283 26.029 34.254 RESID 37 (C): H 8.253 8.253 8.150 0.103 RESID 38 (L): N 120.283 120.283 122.713 -2.430 RESID 38 (L): HA 4.060 4.060 3.801 0.259 RESID 38 (L): C 176.679 176.679 178.724 -2.045 RESID 38 (L): CA 56.027 56.027 57.899 -1.872 RESID 38 (L): CB 41.464 41.464 41.749 -0.285 RESID 38 (L): H 7.965 7.965 7.991 -0.026 RESID 39 (A): N 122.249 122.249 119.735 2.514 RESID 39 (A): HA 4.142 4.142 3.999 0.143 RESID 39 (A): C 177.915 177.915 180.032 -2.117 RESID 39 (A): CA 53.717 53.717 55.153 -1.436 RESID 39 (A): CB 17.985 17.985 18.064 -0.079 RESID 39 (A): H 8.066 8.066 8.317 -0.251 RESID 40 (G): N 107.377 107.377 107.230 0.147 RESID 40 (G): C 172.527 172.527 175.384 -2.857 RESID 40 (G): CA 45.450 45.450 47.017 -1.567 RESID 40 (G): H 8.172 8.172 8.623 -0.451 RESID 41 (Y): N 122.409 122.409 124.178 -1.769 RESID 41 (Y): HA 3.799 3.799 3.973 -0.174 RESID 41 (Y): C 174.208 174.208 178.588 -4.380 RESID 41 (Y): CA 59.245 59.245 61.768 -2.523 RESID 41 (Y): CB 37.936 37.936 38.227 -0.291 RESID 41 (Y): H 7.800 7.800 8.166 -0.366 RESID 42 (G): N 106.935 106.935 106.074 0.861 RESID 42 (G): C 172.642 172.642 175.598 -2.956 RESID 42 (G): CA 46.265 46.265 47.227 -0.962 RESID 42 (G): H 8.199 8.199 8.340 -0.141 RESID 43 (A): N 123.018 123.018 125.304 -2.286 RESID 43 (A): HA 4.150 4.150 4.041 0.109 RESID 43 (A): C 176.398 176.398 179.482 -3.084 RESID 43 (A): CA 52.883 52.883 54.779 -1.896 RESID 43 (A): CB 18.241 18.241 18.304 -0.063 RESID 43 (A): H 7.758 7.758 8.318 -0.560 RESID 44 (Y): N 119.664 119.664 119.201 0.463 RESID 44 (Y): HA 4.318 4.318 4.464 -0.146 RESID 44 (Y): C 174.180 174.180 177.011 -2.831 RESID 44 (Y): CA 58.593 58.593 60.380 -1.786 RESID 44 (Y): CB 38.192 38.192 38.618 -0.426 RESID 44 (Y): H 7.920 7.920 7.991 -0.071 RESID 45 (R): N 119.516 119.516 118.973 0.543 RESID 45 (R): HA 3.930 3.930 3.927 0.003 RESID 45 (R): C 174.423 174.423 178.865 -4.442 RESID 45 (R): CA 56.027 56.027 57.259 -1.232 RESID 45 (R): CB 30.173 30.173 30.349 -0.176 RESID 45 (R): H 7.956 7.956 8.111 -0.155 RESID 46 (V): N 116.437 116.437 118.434 -1.997 RESID 46 (V): HA 4.060 4.060 3.904 0.156 RESID 46 (V): C 173.806 173.806 175.547 -1.741 RESID 46 (V): CA 62.300 62.300 64.011 -1.711 RESID 46 (V): CB 31.521 31.521 32.156 -0.635 RESID 46 (V): H 7.489 7.489 8.432 -0.943 RESID 47 (S): N 117.185 117.185 110.938 6.247 RESID 47 (S): HA 4.401 4.401 4.397 0.004 RESID 47 (S): C 172.074 172.074 171.889 0.185 RESID 47 (S): CA 58.133 58.133 57.388 0.745 RESID 47 (S): CB 63.468 63.468 64.521 -1.053 RESID 47 (S): H 7.728 7.728 7.486 0.242 RESID 48 (N): N 121.049 121.049 117.578 3.471 RESID 48 (N): HA 4.590 4.590 4.325 0.265 RESID 48 (N): CA 53.600 53.600 54.532 -0.933 RESID 48 (N): CB 38.641 38.641 38.770 -0.129 RESID 48 (N): H 8.228 8.228 8.511 -0.283 RESID 49 (D): N 120.276 120.276 120.259 0.017 RESID 49 (D): HA 4.530 4.530 4.572 -0.042 RESID 49 (D): CA 54.202 54.202 55.215 -1.013 RESID 49 (D): CB 40.374 40.374 43.025 -2.651 RESID 49 (D): H 8.192 8.192 8.386 -0.194 RESID 50 (K): N 120.660 120.660 119.480 1.180 RESID 50 (K): HA 4.200 4.200 4.576 -0.376 RESID 50 (K): C 173.474 173.474 174.743 -1.269 RESID 50 (K): CA 56.300 56.300 55.497 0.803 RESID 50 (K): CB 32.034 32.034 35.005 -2.971 RESID 50 (K): H 8.003 8.003 7.690 0.313 RESID 51 (R): N 121.278 121.278 120.762 0.516 RESID 51 (R): HA 4.200 4.200 4.130 0.070 RESID 51 (R): C 173.303 173.303 173.539 -0.236 RESID 51 (R): CA 56.283 56.283 56.784 -0.501 RESID 51 (R): CB 30.238 30.238 30.352 -0.114 RESID 51 (R): H 8.091 8.091 8.642 -0.551 RESID 52 (D): N 121.185 121.185 120.537 0.648 RESID 52 (D): HA 4.615 4.615 4.675 -0.060 RESID 52 (D): C 173.777 173.777 174.593 -0.816 RESID 52 (D): CA 53.979 53.979 53.771 0.208 RESID 52 (D): CB 40.245 40.245 40.759 -0.514 RESID 52 (D): H 8.261 8.261 8.135 0.126 RESID 53 (V): N 121.902 121.902 122.631 -0.729 RESID 53 (V): HA 3.950 3.950 4.255 -0.305 RESID 53 (V): C 173.279 173.279 176.620 -3.341 RESID 53 (V): CA 63.176 63.176 63.428 -0.252 RESID 53 (V): CB 32.099 32.099 33.327 -1.228 RESID 53 (V): H 7.997 7.997 8.064 -0.067 RESID 54 (K): N 123.522 123.522 121.705 1.817 RESID 54 (K): HA 4.260 4.260 4.076 0.184 RESID 54 (K): C 174.481 174.481 178.507 -4.026 RESID 54 (K): CA 56.347 56.347 59.313 -2.966 RESID 54 (K): CB 32.099 32.099 31.311 0.787 RESID 54 (K): H 8.054 8.054 8.301 -0.247 RESID 55 (V): N 120.647 120.647 119.433 1.214 RESID 55 (V): HA 3.947 3.947 3.755 0.193 RESID 55 (V): C 174.955 174.955 178.010 -3.055 RESID 55 (V): CA 64.600 64.600 65.520 -0.920 RESID 55 (V): CB 31.877 31.877 31.169 0.708 RESID 55 (V): H 8.225 8.225 8.063 0.162 RESID 56 (S): N 117.785 117.785 115.351 2.434 RESID 56 (S): HA 4.390 4.390 4.169 0.221 RESID 56 (S): C 172.300 172.300 176.809 -4.509 RESID 56 (S): CA 60.000 60.000 62.402 -2.402 RESID 56 (S): CB 62.879 62.879 62.801 0.078 RESID 56 (S): H 8.260 8.260 8.092 0.168 RESID 57 (L): N 123.318 123.318 122.593 0.725 RESID 57 (L): HA 4.090 4.090 4.061 0.029 RESID 57 (L): C 175.932 175.932 178.572 -2.640 RESID 57 (L): CA 57.502 57.502 58.448 -0.946 RESID 57 (L): CB 41.721 41.721 41.930 -0.209 RESID 57 (L): H 8.091 8.091 7.826 0.265 RESID 58 (F): N 118.020 118.020 118.892 -0.872 RESID 58 (F): HA 4.330 4.330 4.334 -0.004 RESID 58 (F): C 174.912 174.912 177.815 -2.903 RESID 58 (F): CA 60.600 60.600 61.727 -1.127 RESID 58 (F): CB 38.552 38.552 38.995 -0.443 RESID 58 (F): H 8.066 8.066 8.462 -0.396 RESID 59 (T): N 115.324 115.324 117.356 -2.032 RESID 59 (T): HA 4.310 4.310 4.083 0.227 RESID 59 (T): C 173.380 173.380 176.260 -2.880 RESID 59 (T): CA 66.313 66.313 67.700 -1.387 RESID 59 (T): CB 67.700 67.700 68.865 -1.165 RESID 59 (T): H 8.287 8.287 8.330 -0.043 RESID 60 (A): N 123.621 123.621 124.883 -1.262 RESID 60 (A): HA 4.280 4.280 4.176 0.104 RESID 60 (A): C 176.978 176.978 179.403 -2.425 RESID 60 (A): CA 55.100 55.100 55.297 -0.197 RESID 60 (A): CB 17.728 17.728 18.153 -0.425 RESID 60 (A): H 7.983 7.983 8.414 -0.431 RESID 61 (F): N 118.520 118.520 119.843 -1.323 RESID 61 (F): HA 4.260 4.260 4.130 0.130 RESID 61 (F): C 175.369 175.369 177.261 -1.892 RESID 61 (F): CA 60.179 60.179 61.983 -1.804 RESID 61 (F): CB 38.706 38.706 39.084 -0.378 RESID 61 (F): H 8.007 8.007 8.455 -0.448 RESID 62 (F): N 122.314 122.314 120.380 1.934 RESID 62 (F): HA 4.000 4.000 4.247 -0.247 RESID 62 (F): C 174.697 174.697 178.082 -3.385 RESID 62 (F): CA 60.517 60.517 61.759 -1.242 RESID 62 (F): CB 38.770 38.770 39.598 -0.828 RESID 62 (F): H 8.546 8.546 8.543 0.003 RESID 63 (L): N 119.399 119.399 120.285 -0.886 RESID 63 (L): HA 3.870 3.870 3.968 -0.098 RESID 63 (L): C 175.774 175.774 179.010 -3.236 RESID 63 (L): CA 56.925 56.925 57.849 -0.924 RESID 63 (L): CB 41.207 41.207 40.892 0.315 RESID 63 (L): H 8.396 8.396 8.655 -0.259 RESID 64 (A): N 120.221 120.221 121.028 -0.807 RESID 64 (A): HA 3.960 3.960 3.844 0.116 RESID 64 (A): C 177.267 177.267 179.337 -2.070 RESID 64 (A): CA 54.600 54.600 55.392 -0.792 RESID 64 (A): CB 17.784 17.784 18.332 -0.548 RESID 64 (A): H 8.025 8.025 8.690 -0.665 RESID 65 (T): N 113.648 113.648 112.693 0.955 RESID 65 (T): HA 3.980 3.980 3.830 0.150 RESID 65 (T): CA 66.291 66.291 65.410 0.881 RESID 65 (T): CB 67.914 67.914 68.242 -0.328 RESID 65 (T): H 7.717 7.717 8.211 -0.494 RESID 66 (I): N 120.291 120.291 120.087 0.204 RESID 66 (I): HA 3.740 3.740 3.847 -0.107 RESID 66 (I): C 174.951 174.951 177.053 -2.102 RESID 66 (I): CA 64.880 64.880 62.633 2.247 RESID 66 (I): CB 37.166 37.166 37.505 -0.339 RESID 66 (I): H 7.738 7.738 7.933 -0.195 RESID 67 (M): N 117.618 117.618 118.031 -0.413 RESID 67 (M): HA 4.220 4.220 4.400 -0.180 RESID 67 (M): C 175.142 175.142 176.403 -1.261 RESID 67 (M): CA 56.723 56.723 57.400 -0.677 RESID 67 (M): CB 31.951 31.951 34.945 -2.994 RESID 67 (M): H 7.823 7.823 8.016 -0.193 RESID 68 (G): N 107.110 107.110 108.069 -0.959 RESID 68 (G): C 172.260 172.260 172.904 -0.644 RESID 68 (G): CA 45.800 45.800 44.784 1.016 RESID 68 (G): H 7.937 7.937 8.550 -0.613 RESID 69 (V): N 120.431 120.431 120.821 -0.390 RESID 69 (V): HA 4.220 4.220 4.342 -0.122 RESID 69 (V): CA 63.900 63.900 60.639 3.261 RESID 69 (V): CB 31.506 31.506 34.274 -2.768 RESID 69 (V): H 7.697 7.697 7.546 0.151 RESID 70 (R): N 121.420 121.420 125.508 -4.088 RESID 70 (R): HA 3.810 3.810 4.225 -0.415 RESID 70 (R): CA 56.400 56.400 58.758 -2.358 RESID 70 (R): CB 30.097 30.097 30.752 -0.655 RESID 70 (R): H 7.889 7.889 8.682 -0.793 RESID 71 (F): N 119.949 119.949 114.932 5.017 RESID 71 (F): HA 4.510 4.510 4.506 0.004 RESID 71 (F): CA 58.600 58.600 58.881 -0.281 RESID 71 (F): CB 39.145 39.145 40.244 -1.099 RESID 71 (F): H 8.101 8.101 7.818 0.283 RESID 72 (K): N 122.193 122.193 117.417 4.776 RESID 72 (K): CA 56.800 56.800 55.919 0.881 RESID 72 (K): CB 32.322 32.322 34.440 -2.118 RESID 72 (K): H 8.090 8.090 7.809 0.281 RESID 73 (R): N 119.650 119.650 117.709 1.941 RESID 73 (R): CA 56.089 56.089 56.939 -0.850 RESID 73 (R): CB 30.171 30.171 30.896 -0.725 RESID 73 (R): H 8.052 8.052 8.698 -0.646 RESID 74 (S): N 115.734 115.734 115.278 0.456 RESID 74 (S): CA 58.355 58.355 58.830 -0.475 RESID 74 (S): CB 63.404 63.404 64.278 -0.874 RESID 74 (S): H 7.912 7.912 8.368 -0.456 RESID 75 (K): N 122.370 122.370 119.321 3.049 RESID 75 (K): CA 56.135 56.135 55.745 0.390 RESID 75 (K): CB 32.175 32.175 33.182 -1.007 RESID 75 (K): H 8.067 8.067 8.121 -0.054 RESID 77 (I): N 119.592 119.592 116.708 2.884 RESID 77 (I): HA 3.810 3.810 3.504 0.306 RESID 77 (I): CA 64.900 64.900 63.032 1.868 RESID 77 (I): CB 39.145 39.145 37.004 2.141 RESID 77 (I): H 7.837 7.837 8.252 -0.415 RESID 78 (M): N 121.645 121.645 117.087 4.558 RESID 78 (M): CA 52.982 52.982 56.122 -3.140 RESID 78 (M): CB 32.173 32.173 31.516 0.657 RESID 78 (M): H 7.950 7.950 8.130 -0.180 RESID 79 (P): HA 4.140 4.140 4.397 -0.257 RESID 79 (P): C 173.921 173.921 177.424 -3.503 RESID 79 (P): CA 62.800 62.800 64.977 -2.176 RESID 79 (P): CB 31.136 31.136 31.559 -0.423 RESID 80 (A): N 124.431 124.431 121.067 3.364 RESID 80 (A): HA 4.400 4.400 3.951 0.449 RESID 80 (A): C 176.234 176.234 180.019 -3.785 RESID 80 (A): CA 53.300 53.300 55.145 -1.845 RESID 80 (A): CB 18.498 18.498 18.164 0.334 RESID 80 (A): H 8.320 8.320 8.161 0.159 RESID 81 (G): N 106.834 106.834 107.147 -0.313 RESID 81 (G): C 172.398 172.398 176.182 -3.784 RESID 81 (G): CA 45.600 45.600 47.146 -1.546 RESID 81 (G): H 8.458 8.458 7.818 0.640 RESID 82 (L): N 121.043 121.043 122.533 -1.490 RESID 82 (L): HA 4.200 4.200 4.005 0.195 RESID 82 (L): C 174.783 174.783 179.071 -4.288 RESID 82 (L): CA 56.300 56.300 57.815 -1.515 RESID 82 (L): CB 42.106 42.106 41.212 0.894 RESID 82 (L): H 7.687 7.687 7.904 -0.217 RESID 83 (V): N 114.737 114.737 118.874 -4.137 RESID 83 (V): HA 3.980 3.980 3.544 0.436 RESID 83 (V): C 173.634 173.634 178.126 -4.492 RESID 83 (V): CA 62.400 62.400 65.798 -3.398 RESID 83 (V): CB 31.585 31.585 30.206 1.379 RESID 83 (V): H 7.602 7.602 7.800 -0.198 RESID 84 (A): N 124.320 124.320 121.504 2.816 RESID 84 (A): HA 4.150 4.150 4.085 0.065 RESID 84 (A): C 175.746 175.746 179.897 -4.151 RESID 84 (A): CA 53.300 53.300 55.215 -1.915 RESID 84 (A): CB 18.241 18.241 18.144 0.097 RESID 84 (A): H 7.891 7.891 8.139 -0.248 RESID 85 (G): N 106.807 106.807 107.850 -1.043 RESID 85 (G): C 171.752 171.752 176.034 -4.282 RESID 85 (G): CA 45.249 45.249 46.765 -1.516 RESID 85 (G): H 8.204 8.204 8.069 0.135 RESID 86 (L): N 121.266 121.266 122.510 -1.244 RESID 86 (L): HA 4.380 4.380 3.911 0.469 RESID 86 (L): C 173.702 173.702 179.548 -5.846 RESID 86 (L): CA 55.000 55.000 58.073 -3.073 RESID 86 (L): CB 42.298 42.298 41.513 0.785 RESID 86 (L): H 7.718 7.718 8.612 -0.894 RESID 87 (S): N 115.658 115.658 115.042 0.616 RESID 87 (S): HA 4.370 4.370 4.235 0.135 RESID 87 (S): C 172.479 172.479 176.485 -4.006 RESID 87 (S): CA 57.200 57.200 61.711 -4.511 RESID 87 (S): CB 64.174 64.174 63.060 1.114 RESID 87 (S): H 7.659 7.659 8.164 -0.505 RESID 88 (L): N 123.720 123.720 122.634 1.086 RESID 88 (L): HA 4.600 4.600 3.970 0.630 RESID 88 (L): C 175.932 175.932 178.982 -3.050 RESID 88 (L): CA 57.600 57.600 58.002 -0.402 RESID 88 (L): CB 41.400 41.400 41.424 -0.024 RESID 88 (L): H 8.733 8.733 8.078 0.655 RESID 89 (M): N 116.684 116.684 118.103 -1.419 RESID 89 (M): HA 4.280 4.280 3.985 0.295 RESID 89 (M): C 175.789 175.789 178.427 -2.638 RESID 89 (M): CA 56.915 56.915 59.209 -2.294 RESID 89 (M): CB 31.007 31.007 32.639 -1.632 RESID 89 (M): H 8.342 8.342 8.326 0.016 RESID 90 (M): N 119.182 119.182 119.018 0.164 RESID 90 (M): HA 4.110 4.110 3.970 0.140 RESID 90 (M): C 175.588 175.588 178.702 -3.114 RESID 90 (M): CA 57.951 57.951 59.784 -1.833 RESID 90 (M): CB 32.226 32.226 32.406 -0.180 RESID 90 (M): H 7.720 7.720 8.037 -0.317 RESID 91 (I): N 119.077 119.077 119.916 -0.839 RESID 91 (I): HA 4.110 4.110 3.699 0.411 RESID 91 (I): C 174.634 174.634 177.488 -2.854 RESID 91 (I): CA 64.100 64.100 64.473 -0.373 RESID 91 (I): CB 37.143 37.143 37.873 -0.730 RESID 91 (I): H 7.662 7.662 7.976 -0.314 RESID 92 (L): N 119.646 119.646 119.916 -0.270 RESID 92 (L): HA 4.530 4.530 3.906 0.624 RESID 92 (L): C 175.430 175.430 178.771 -3.341 RESID 92 (L): CA 57.800 57.800 58.251 -0.451 RESID 92 (L): CB 40.758 40.758 41.663 -0.905 RESID 92 (L): H 8.142 8.142 7.982 0.160 RESID 93 (R): N 116.394 116.394 118.557 -2.163 RESID 93 (R): HA 4.140 4.140 4.045 0.095 RESID 93 (R): C 175.961 175.961 178.743 -2.782 RESID 93 (R): CA 59.100 59.100 59.220 -0.120 RESID 93 (R): CB 29.404 29.404 29.910 -0.506 RESID 93 (R): H 7.893 7.893 8.023 -0.130 RESID 94 (L): N 119.114 119.114 120.826 -1.712 RESID 94 (L): HA 4.110 4.110 4.025 0.085 RESID 94 (L): C 175.889 175.889 177.977 -2.088 RESID 94 (L): CA 57.300 57.300 58.477 -1.177 RESID 94 (L): CB 41.296 41.296 42.036 -0.740 RESID 94 (L): H 7.622 7.622 8.054 -0.432 RESID 95 (V): N 117.704 117.704 117.248 0.456 RESID 95 (V): HA 3.530 3.530 3.782 -0.252 RESID 95 (V): C 175.042 175.042 177.458 -2.416 RESID 95 (V): CA 66.419 66.419 65.230 1.190 RESID 95 (V): CB 31.357 31.357 32.548 -1.191 RESID 95 (V): H 8.026 8.026 7.408 0.618 RESID 96 (L): N 117.185 117.185 122.136 -4.951 RESID 96 (L): HA 3.980 3.980 3.871 0.109 RESID 96 (L): C 176.579 176.579 178.987 -2.408 RESID 96 (L): CA 56.800 56.800 58.207 -1.407 RESID 96 (L): CB 40.951 40.951 41.839 -0.888 RESID 96 (L): H 7.893 7.893 7.908 -0.015 RESID 97 (L): N 118.471 118.471 118.114 0.357 RESID 97 (L): HA 4.180 4.180 3.900 0.280 RESID 97 (L): C 175.802 175.802 177.940 -2.138 RESID 97 (L): CA 56.300 56.300 57.404 -1.104 RESID 97 (L): CB 41.592 41.592 41.944 -0.352 RESID 97 (L): H 7.545 7.545 7.933 -0.388 RESID 98 (L): N 118.162 118.162 118.589 -0.427 RESID 98 (L): HA 4.230 4.230 4.113 0.117 RESID 98 (L): C 174.174 174.174 177.807 -3.633 RESID 98 (L): CA 56.283 56.283 57.162 -0.879 RESID 98 (L): CB 42.362 42.362 42.469 -0.107 RESID 98 (L): H 7.688 7.688 8.004 -0.316 N HA C CA CB H RESID 3 (L): -2.084 ----- 0.495 2.667 -0.834 0.006 RESID 4 (I): -0.357 -0.554 -1.152 3.195 -1.540 0.094 RESID 5 (G): -2.653 ----- -1.763 1.841 ----- 0.065 RESID 6 (F): -0.964 0.119 -1.972 0.916 0.283 -0.247 RESID 7 (G): -0.341 ----- -4.071 -0.003 ----- 1.687 RESID 8 (Y): -1.242 0.081 -3.384 0.084 -0.310 0.505 RESID 9 (A): -0.197 -0.020 -0.802 -0.303 -0.255 -0.418 RESID 10 (A): 0.200 -0.301 -3.494 -0.035 -0.725 0.385 RESID 11 (L): -1.420 -0.160 -2.482 -0.187 0.186 0.102 RESID 12 (V): -0.391 0.083 -1.797 -1.408 0.298 -0.152 RESID 13 (T): 1.920 0.714 -2.741 -1.066 -1.089 -0.064 RESID 14 (F): -0.461 0.252 -2.915 -0.497 -0.149 0.203 RESID 15 (G): -0.054 ----- -2.924 -0.127 ----- 0.022 RESID 16 (S): -1.688 0.233 ----- -1.290 -0.278 -0.144 RESID 17 (I): 0.569 0.128 -4.599 -1.133 1.119 -0.815 RESID 18 (F): -3.700 0.278 -3.498 -2.070 0.172 -0.267 RESID 19 (G): 1.468 ----- -3.109 0.442 ----- 0.161 RESID 20 (Y): 0.985 0.379 -1.309 -0.867 1.967 -0.204 RESID 21 (K): 5.862 0.022 -1.381 0.083 -2.013 0.351 RESID 22 (R): 0.642 ----- -1.887 -0.842 1.662 -0.908 RESID 23 (R): 5.842 0.351 -1.551 -1.459 0.249 0.060 RESID 24 (G): 3.616 ----- -3.242 -0.244 ----- -0.494 RESID 25 (G): -3.438 ----- -3.519 -1.048 ----- -0.462 RESID 26 (V): 0.357 -0.064 0.261 2.905 -0.117 0.783 RESID 27 (P): ----- ----- 0.626 -3.284 ----- ----- RESID 28 (S): 6.423 -0.306 ----- 2.867 ----- 0.109 RESID 29 (L): 0.373 0.230 -2.162 -0.817 0.199 0.091 RESID 30 (I): -0.445 0.748 -1.218 -1.663 -0.252 -0.379 RESID 31 (A): 0.690 0.070 -2.714 0.722 0.120 0.221 RESID 32 (G): -2.533 ----- -2.024 -0.097 ----- 0.034 RESID 33 (L): -0.645 -0.168 -2.189 -1.665 -0.558 -0.092 RESID 34 (F): 1.093 0.071 -4.134 -1.777 0.344 -0.308 RESID 35 (V): 1.424 -0.182 -1.868 -0.954 0.997 -0.067 RESID 36 (G): -0.757 ----- -2.171 -1.356 ----- -0.029 RESID 37 (C): 0.167 0.068 -3.426 1.802 34.254 0.103 RESID 38 (L): -2.430 0.259 -2.045 -1.872 -0.285 -0.026 RESID 39 (A): 2.514 0.143 -2.117 -1.436 -0.079 -0.251 RESID 40 (G): 0.147 ----- -2.857 -1.567 ----- -0.451 RESID 41 (Y): -1.769 -0.174 -4.380 -2.523 -0.291 -0.366 RESID 42 (G): 0.861 ----- -2.956 -0.962 ----- -0.141 RESID 43 (A): -2.286 0.109 -3.084 -1.896 -0.063 -0.560 RESID 44 (Y): 0.463 -0.146 -2.831 -1.786 -0.426 -0.071 RESID 45 (R): 0.543 0.003 -4.442 -1.232 -0.176 -0.155 RESID 46 (V): -1.997 0.156 -1.741 -1.711 -0.635 -0.943 RESID 47 (S): 6.247 0.004 0.185 0.745 -1.053 0.242 RESID 48 (N): 3.471 0.265 ----- -0.933 -0.129 -0.283 RESID 49 (D): 0.017 -0.042 ----- -1.013 -2.651 -0.194 RESID 50 (K): 1.180 -0.376 -1.269 0.803 -2.971 0.313 RESID 51 (R): 0.516 0.070 -0.236 -0.501 -0.114 -0.551 RESID 52 (D): 0.648 -0.060 -0.816 0.208 -0.514 0.126 RESID 53 (V): -0.729 -0.305 -3.341 -0.252 -1.228 -0.067 RESID 54 (K): 1.817 0.184 -4.026 -2.966 0.787 -0.247 RESID 55 (V): 1.214 0.193 -3.055 -0.920 0.708 0.162 RESID 56 (S): 2.434 0.221 -4.509 -2.402 0.078 0.168 RESID 57 (L): 0.725 0.029 -2.640 -0.946 -0.209 0.265 RESID 58 (F): -0.872 -0.004 -2.903 -1.127 -0.443 -0.396 RESID 59 (T): -2.032 0.227 -2.880 -1.387 -1.165 -0.043 RESID 60 (A): -1.262 0.104 -2.425 -0.197 -0.425 -0.431 RESID 61 (F): -1.323 0.130 -1.892 -1.804 -0.378 -0.448 RESID 62 (F): 1.934 -0.247 -3.385 -1.242 -0.828 0.003 RESID 63 (L): -0.886 -0.098 -3.236 -0.924 0.315 -0.259 RESID 64 (A): -0.807 0.116 -2.070 -0.792 -0.548 -0.665 RESID 65 (T): 0.955 0.150 ----- 0.881 -0.328 -0.494 RESID 66 (I): 0.204 -0.107 -2.102 2.247 -0.339 -0.195 RESID 67 (M): -0.413 -0.180 -1.261 -0.677 -2.994 -0.193 RESID 68 (G): -0.959 ----- -0.644 1.016 ----- -0.613 RESID 69 (V): -0.390 -0.122 ----- 3.261 -2.768 0.151 RESID 70 (R): -4.088 -0.415 ----- -2.358 -0.655 -0.793 RESID 71 (F): 5.017 0.004 ----- -0.281 -1.099 0.283 RESID 72 (K): 4.776 ----- ----- 0.881 -2.118 0.281 RESID 73 (R): 1.941 ----- ----- -0.850 -0.725 -0.646 RESID 74 (S): 0.456 ----- ----- -0.475 -0.874 -0.456 RESID 75 (K): 3.049 ----- ----- 0.390 -1.007 -0.054 RESID 77 (I): 2.884 0.306 ----- 1.868 2.141 -0.415 RESID 78 (M): 4.558 ----- ----- -3.140 0.657 -0.180 RESID 79 (P): ----- -0.257 -3.503 -2.176 -0.423 ----- RESID 80 (A): 3.364 0.449 -3.785 -1.845 0.334 0.159 RESID 81 (G): -0.313 ----- -3.784 -1.546 ----- 0.640 RESID 82 (L): -1.490 0.195 -4.288 -1.515 0.894 -0.217 RESID 83 (V): -4.137 0.436 -4.492 -3.398 1.379 -0.198 RESID 84 (A): 2.816 0.065 -4.151 -1.915 0.097 -0.248 RESID 85 (G): -1.043 ----- -4.282 -1.516 ----- 0.135 RESID 86 (L): -1.244 0.469 -5.846 -3.073 0.785 -0.894 RESID 87 (S): 0.616 0.135 -4.006 -4.511 1.114 -0.505 RESID 88 (L): 1.086 0.630 -3.050 -0.402 -0.024 0.655 RESID 89 (M): -1.419 0.295 -2.638 -2.294 -1.632 0.016 RESID 90 (M): 0.164 0.140 -3.114 -1.833 -0.180 -0.317 RESID 91 (I): -0.839 0.411 -2.854 -0.373 -0.730 -0.314 RESID 92 (L): -0.270 0.624 -3.341 -0.451 -0.905 0.160 RESID 93 (R): -2.163 0.095 -2.782 -0.120 -0.506 -0.130 RESID 94 (L): -1.712 0.085 -2.088 -1.177 -0.740 -0.432 RESID 95 (V): 0.456 -0.252 -2.416 1.190 -1.191 0.618 RESID 96 (L): -4.951 0.109 -2.408 -1.407 -0.888 -0.015 RESID 97 (L): 0.357 0.280 -2.138 -1.104 -0.352 -0.388 RESID 98 (L): -0.427 0.117 -3.633 -0.879 -0.107 -0.316 DATA CS_STAT_INFO N RMS: 2.262 ppm Count: 94 Average Difference: -0.233 +/- 2.262 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 100 Average Difference: -0.106 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 2.900 ppm Count: 81 Average Difference: 2.613 +/- 1.265 ppm DATA CS_STAT_INFO CA RMS: 1.620 ppm Count: 96 Average Difference: 0.667 +/- 1.484 ppm DATA CS_STAT_INFO CB RMS: 3.963 ppm Count: 81 Average Difference: -0.050 +/- 3.988 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 94 Average Difference: 0.114 +/- 0.398 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 121.580 -1.044 RESID 2 (D): CA 55.918 55.918 54.825 1.093 RESID 2 (D): CB 37.959 37.959 41.352 -3.393 RESID 2 (D): H 7.863 7.863 8.387 -0.524 RESID 3 (L): N 121.414 121.414 118.092 3.322 RESID 3 (L): C 176.162 176.162 175.984 0.178 RESID 3 (L): CA 57.600 57.600 54.846 2.754 RESID 3 (L): CB 41.657 41.657 41.729 -0.072 RESID 3 (L): H 8.285 8.285 8.256 0.029 RESID 4 (I): N 118.854 118.854 121.499 -2.645 RESID 4 (I): HA 3.740 3.740 4.516 -0.776 RESID 4 (I): C 175.228 175.228 175.988 -0.760 RESID 4 (I): CA 64.500 64.500 60.239 4.261 RESID 4 (I): CB 37.102 37.102 41.358 -4.256 RESID 4 (I): H 8.031 8.031 7.727 0.304 RESID 5 (G): N 107.478 107.478 113.113 -5.635 RESID 5 (G): C 174.424 174.424 175.141 -0.717 RESID 5 (G): CA 47.059 47.059 45.587 1.472 RESID 5 (G): H 8.148 8.148 8.413 -0.265 RESID 6 (F): N 122.774 122.774 127.459 -4.685 RESID 6 (F): HA 4.480 4.480 4.322 0.158 RESID 6 (F): C 175.113 175.113 177.054 -1.941 RESID 6 (F): CA 60.017 60.017 60.422 -0.405 RESID 6 (F): CB 38.774 38.774 39.542 -0.768 RESID 6 (F): H 8.194 8.194 8.657 -0.463 RESID 7 (G): N 107.938 107.938 107.485 0.453 RESID 7 (G): C 171.838 171.838 175.748 -3.910 RESID 7 (G): CA 47.100 47.100 47.482 -0.382 RESID 7 (G): H 8.697 8.697 8.569 0.128 RESID 8 (Y): N 121.785 121.785 122.329 -0.544 RESID 8 (Y): HA 4.150 4.150 4.081 0.069 RESID 8 (Y): C 174.180 174.180 177.989 -3.809 RESID 8 (Y): CA 61.300 61.300 60.723 0.577 RESID 8 (Y): CB 37.959 37.959 37.900 0.059 RESID 8 (Y): H 8.710 8.710 8.217 0.493 RESID 9 (A): N 120.233 120.233 120.568 -0.335 RESID 9 (A): HA 3.950 3.950 3.847 0.103 RESID 9 (A): C 178.059 178.059 178.797 -0.738 RESID 9 (A): CA 54.872 54.872 55.027 -0.155 RESID 9 (A): CB 17.562 17.562 17.649 -0.087 RESID 9 (A): H 7.843 7.843 8.137 -0.294 RESID 10 (A): N 121.797 121.797 120.967 0.830 RESID 10 (A): HA 3.950 3.950 4.064 -0.114 RESID 10 (A): C 176.191 176.191 179.580 -3.389 RESID 10 (A): CA 54.600 54.600 54.375 0.225 RESID 10 (A): CB 17.562 17.562 17.979 -0.417 RESID 10 (A): H 8.212 8.212 7.470 0.742 RESID 11 (L): N 119.442 119.442 120.492 -1.050 RESID 11 (L): HA 3.937 3.937 3.901 0.036 RESID 11 (L): C 176.694 176.694 178.673 -1.979 RESID 11 (L): CA 57.800 57.800 58.235 -0.435 RESID 11 (L): CB 41.222 41.222 42.158 -0.936 RESID 11 (L): H 8.065 8.065 7.824 0.241 RESID 12 (V): N 118.323 118.323 119.006 -0.683 RESID 12 (V): HA 3.640 3.640 3.517 0.123 RESID 12 (V): C 176.536 176.536 177.819 -1.283 RESID 12 (V): CA 65.400 65.400 67.568 -2.168 RESID 12 (V): CB 31.135 31.135 31.537 -0.402 RESID 12 (V): H 8.051 8.051 8.236 -0.185 RESID 13 (T): N 118.298 118.298 116.948 1.350 RESID 13 (T): HA 4.660 4.660 3.801 0.859 RESID 13 (T): C 173.734 173.734 176.760 -3.026 RESID 13 (T): CA 66.300 66.300 67.248 -0.948 RESID 13 (T): CB 67.775 67.775 68.751 -0.976 RESID 13 (T): H 7.944 7.944 7.992 -0.048 RESID 14 (F): N 121.328 121.328 120.631 0.697 RESID 14 (F): HA 4.340 4.340 4.091 0.249 RESID 14 (F): C 174.783 174.783 178.025 -3.242 RESID 14 (F): CA 60.500 60.500 62.157 -1.657 RESID 14 (F): CB 38.626 38.626 38.651 -0.025 RESID 14 (F): H 8.567 8.567 8.396 0.171 RESID 15 (G): N 106.871 106.871 106.527 0.344 RESID 15 (G): C 172.858 172.858 176.195 -3.337 RESID 15 (G): CA 46.900 46.900 47.156 -0.256 RESID 15 (G): H 8.475 8.475 8.317 0.158 RESID 16 (S): N 116.214 116.214 117.937 -1.723 RESID 16 (S): HA 4.280 4.280 4.052 0.228 RESID 16 (S): CA 60.300 60.300 61.821 -1.521 RESID 16 (S): CB 62.879 62.879 63.160 -0.281 RESID 16 (S): H 7.963 7.963 8.168 -0.205 RESID 17 (I): N 121.024 121.024 120.970 0.054 RESID 17 (I): HA 3.946 3.946 3.533 0.413 RESID 17 (I): C 173.935 173.935 178.522 -4.587 RESID 17 (I): CA 63.100 63.100 64.857 -1.757 RESID 17 (I): CB 38.107 38.107 37.275 0.832 RESID 17 (I): H 7.676 7.676 8.402 -0.726 RESID 18 (F): N 117.142 117.142 119.537 -2.395 RESID 18 (F): HA 4.430 4.430 4.271 0.159 RESID 18 (F): C 173.504 173.504 177.599 -4.095 RESID 18 (F): CA 58.500 58.500 61.199 -2.699 RESID 18 (F): CB 38.774 38.774 38.573 0.201 RESID 18 (F): H 7.703 7.703 8.416 -0.713 RESID 19 (G): N 107.303 107.303 104.821 2.482 RESID 19 (G): C 171.593 171.593 174.094 -2.501 RESID 19 (G): CA 45.600 45.600 45.176 0.424 RESID 19 (G): H 7.722 7.722 7.594 0.128 RESID 20 (Y): N 119.862 119.862 119.434 0.428 RESID 20 (Y): HA 4.392 4.392 4.077 0.315 RESID 20 (Y): C 173.174 173.174 174.682 -1.508 RESID 20 (Y): CA 58.500 58.500 58.792 -0.292 RESID 20 (Y): CB 38.404 38.404 37.480 0.924 RESID 20 (Y): H 7.880 7.880 7.918 -0.038 RESID 21 (K): N 122.335 122.335 125.372 -3.037 RESID 21 (K): HA 4.390 4.390 4.595 -0.205 RESID 21 (K): C 173.547 173.547 176.440 -2.893 RESID 21 (K): CA 55.800 55.800 55.645 0.155 RESID 21 (K): CB 32.396 32.396 32.978 -0.582 RESID 21 (K): H 7.934 7.934 8.321 -0.387 RESID 22 (R): N 120.612 120.612 124.569 -3.957 RESID 22 (R): C 173.547 173.547 177.510 -3.963 RESID 22 (R): CA 55.834 55.834 56.277 -0.443 RESID 22 (R): CB 30.101 30.101 29.973 0.128 RESID 22 (R): H 7.905 7.905 8.804 -0.899 RESID 23 (R): N 121.748 121.748 120.854 0.894 RESID 23 (R): HA 4.310 4.310 4.387 -0.077 RESID 23 (R): C 173.863 173.863 176.316 -2.453 RESID 23 (R): CA 55.800 55.800 57.966 -2.166 RESID 23 (R): CB 30.245 30.245 30.561 -0.316 RESID 23 (R): H 8.175 8.175 8.741 -0.566 RESID 24 (G): N 109.528 109.528 106.015 3.513 RESID 24 (G): C 171.752 171.752 172.960 -1.208 RESID 24 (G): CA 44.900 44.900 44.624 0.276 RESID 24 (G): H 8.264 8.264 7.848 0.416 RESID 25 (G): N 108.563 108.563 108.010 0.553 RESID 25 (G): C 171.701 171.701 173.515 -1.814 RESID 25 (G): CA 44.600 44.600 44.818 -0.218 RESID 25 (G): H 8.208 8.208 7.917 0.291 RESID 26 (V): N 121.164 121.164 120.701 0.463 RESID 26 (V): HA 4.010 4.010 4.048 -0.038 RESID 26 (V): C 175.888 175.888 174.812 1.076 RESID 26 (V): CA 63.900 63.900 64.347 -0.448 RESID 26 (V): CB 30.690 30.690 31.177 -0.487 RESID 26 (V): H 8.485 8.485 8.637 -0.152 RESID 27 (P): C 177.660 177.660 176.670 0.990 RESID 27 (P): CA 61.847 61.847 62.987 -1.140 RESID 28 (S): N 116.023 116.023 113.274 2.749 RESID 28 (S): HA 4.280 4.280 4.555 -0.275 RESID 28 (S): CA 61.100 61.100 58.877 2.223 RESID 28 (S): H 7.948 7.948 8.240 -0.292 RESID 29 (L): N 124.029 124.029 123.713 0.316 RESID 29 (L): HA 4.170 4.170 3.973 0.197 RESID 29 (L): C 176.132 176.132 178.588 -2.456 RESID 29 (L): CA 57.500 57.500 58.145 -0.645 RESID 29 (L): CB 42.038 42.038 41.484 0.554 RESID 29 (L): H 8.201 8.201 8.167 0.034 RESID 30 (I): N 117.098 117.098 117.805 -0.707 RESID 30 (I): HA 4.370 4.370 3.666 0.704 RESID 30 (I): C 176.478 176.478 177.804 -1.326 RESID 30 (I): CA 63.079 63.079 64.547 -1.468 RESID 30 (I): CB 36.973 36.973 37.187 -0.214 RESID 30 (I): H 7.662 7.662 8.047 -0.385 RESID 31 (A): N 122.447 122.447 121.915 0.532 RESID 31 (A): HA 4.034 4.034 4.094 -0.060 RESID 31 (A): C 177.067 177.067 179.791 -2.724 RESID 31 (A): CA 55.962 55.962 55.262 0.700 RESID 31 (A): CB 17.856 17.856 17.828 0.028 RESID 31 (A): H 8.096 8.096 8.031 0.065 RESID 32 (G): N 104.056 104.056 106.925 -2.869 RESID 32 (G): C 174.251 174.251 176.385 -2.134 RESID 32 (G): CA 46.500 46.500 46.842 -0.342 RESID 32 (G): H 8.123 8.123 8.181 -0.058 RESID 33 (L): N 123.250 123.250 123.934 -0.684 RESID 33 (L): HA 3.857 3.857 4.241 -0.384 RESID 33 (L): C 176.033 176.033 177.863 -1.830 RESID 33 (L): CA 56.668 56.668 57.094 -0.426 RESID 33 (L): CB 41.721 41.721 40.957 0.764 RESID 33 (L): H 7.914 7.914 8.073 -0.159 RESID 34 (F): N 119.757 119.757 120.786 -1.029 RESID 34 (F): HA 4.200 4.200 4.160 0.040 RESID 34 (F): C 174.374 174.374 177.681 -3.307 RESID 34 (F): CA 59.876 59.876 62.002 -2.126 RESID 34 (F): CB 38.834 38.834 38.910 -0.076 RESID 34 (F): H 8.287 8.287 8.549 -0.262 RESID 35 (V): N 117.791 117.791 118.883 -1.092 RESID 35 (V): HA 3.610 3.610 3.518 0.092 RESID 35 (V): C 176.205 176.205 178.025 -1.820 RESID 35 (V): CA 64.559 64.559 65.977 -1.418 RESID 35 (V): CB 31.432 31.432 31.302 0.130 RESID 35 (V): H 8.235 8.235 8.430 -0.195 RESID 36 (G): N 108.551 108.551 107.493 1.058 RESID 36 (G): C 173.749 173.749 175.949 -2.200 RESID 36 (G): CA 46.083 46.083 47.462 -1.379 RESID 36 (G): H 8.178 8.178 8.122 0.056 RESID 37 (C): N 121.173 121.173 120.993 0.180 RESID 37 (C): HA 4.180 4.180 4.024 0.156 RESID 37 (C): C 173.710 173.710 176.911 -3.201 RESID 37 (C): CA 63.000 63.000 64.185 -1.185 RESID 37 (C): CB 60.283 60.283 27.894 32.389 RESID 37 (C): H 8.253 8.253 8.126 0.127 RESID 38 (L): N 120.283 120.283 121.016 -0.733 RESID 38 (L): HA 4.060 4.060 3.658 0.402 RESID 38 (L): C 176.679 176.679 178.079 -1.400 RESID 38 (L): CA 56.027 56.027 57.984 -1.957 RESID 38 (L): CB 41.464 41.464 41.806 -0.342 RESID 38 (L): H 7.965 7.965 7.883 0.082 RESID 39 (A): N 122.249 122.249 119.452 2.797 RESID 39 (A): HA 4.142 4.142 3.980 0.162 RESID 39 (A): C 177.915 177.915 179.737 -1.822 RESID 39 (A): CA 53.717 53.717 55.291 -1.574 RESID 39 (A): CB 17.985 17.985 18.014 -0.029 RESID 39 (A): H 8.066 8.066 8.208 -0.142 RESID 40 (G): N 107.377 107.377 107.120 0.257 RESID 40 (G): C 172.527 172.527 175.934 -3.407 RESID 40 (G): CA 45.450 45.450 47.111 -1.661 RESID 40 (G): H 8.172 8.172 8.183 -0.011 RESID 41 (Y): N 122.409 122.409 122.919 -0.510 RESID 41 (Y): HA 3.799 3.799 4.003 -0.204 RESID 41 (Y): C 174.208 174.208 178.469 -4.261 RESID 41 (Y): CA 59.245 59.245 61.194 -1.949 RESID 41 (Y): CB 37.936 37.936 38.031 -0.095 RESID 41 (Y): H 7.800 7.800 8.221 -0.421 RESID 42 (G): N 106.935 106.935 106.127 0.808 RESID 42 (G): C 172.642 172.642 175.954 -3.312 RESID 42 (G): CA 46.265 46.265 46.726 -0.461 RESID 42 (G): H 8.199 8.199 8.117 0.082 RESID 43 (A): N 123.018 123.018 124.350 -1.332 RESID 43 (A): HA 4.150 4.150 4.002 0.148 RESID 43 (A): C 176.398 176.398 178.233 -1.835 RESID 43 (A): CA 52.883 52.883 54.413 -1.530 RESID 43 (A): CB 18.241 18.241 18.438 -0.197 RESID 43 (A): H 7.758 7.758 8.311 -0.553 RESID 44 (Y): N 119.664 119.664 117.142 2.522 RESID 44 (Y): HA 4.318 4.318 4.289 0.029 RESID 44 (Y): C 174.180 174.180 177.044 -2.864 RESID 44 (Y): CA 58.593 58.593 61.069 -2.477 RESID 44 (Y): CB 38.192 38.192 38.984 -0.792 RESID 44 (Y): H 7.920 7.920 7.821 0.099 RESID 45 (R): N 119.516 119.516 117.897 1.619 RESID 45 (R): HA 3.930 3.930 4.324 -0.394 RESID 45 (R): C 174.423 174.423 176.857 -2.434 RESID 45 (R): CA 56.027 56.027 57.334 -1.307 RESID 45 (R): CB 30.173 30.173 31.893 -1.720 RESID 45 (R): H 7.956 7.956 8.205 -0.249 RESID 46 (V): N 116.437 116.437 121.128 -4.691 RESID 46 (V): HA 4.060 4.060 3.949 0.111 RESID 46 (V): C 173.806 173.806 175.187 -1.381 RESID 46 (V): CA 62.300 62.300 63.047 -0.747 RESID 46 (V): CB 31.521 31.521 29.497 2.024 RESID 46 (V): H 7.489 7.489 7.980 -0.491 RESID 47 (S): N 117.185 117.185 118.746 -1.561 RESID 47 (S): HA 4.401 4.401 4.177 0.224 RESID 47 (S): C 172.074 172.074 172.652 -0.578 RESID 47 (S): CA 58.133 58.133 58.663 -0.530 RESID 47 (S): CB 63.468 63.468 63.039 0.429 RESID 47 (S): H 7.728 7.728 8.155 -0.427 RESID 48 (N): N 121.049 121.049 119.956 1.093 RESID 48 (N): HA 4.590 4.590 4.863 -0.273 RESID 48 (N): CA 53.600 53.600 52.337 1.263 RESID 48 (N): CB 38.641 38.641 39.750 -1.109 RESID 48 (N): H 8.228 8.228 8.462 -0.234 RESID 49 (D): N 120.276 120.276 120.710 -0.434 RESID 49 (D): HA 4.530 4.530 4.607 -0.077 RESID 49 (D): CA 54.202 54.202 54.425 -0.223 RESID 49 (D): CB 40.374 40.374 40.443 -0.069 RESID 49 (D): H 8.192 8.192 8.410 -0.218 RESID 50 (K): N 120.660 120.660 117.703 2.957 RESID 50 (K): HA 4.200 4.200 3.903 0.297 RESID 50 (K): C 173.474 173.474 176.668 -3.194 RESID 50 (K): CA 56.300 56.300 58.666 -2.366 RESID 50 (K): CB 32.034 32.034 32.023 0.011 RESID 50 (K): H 8.003 8.003 8.370 -0.367 RESID 51 (R): N 121.278 121.278 116.785 4.493 RESID 51 (R): HA 4.200 4.200 4.458 -0.258 RESID 51 (R): C 173.303 173.303 173.534 -0.231 RESID 51 (R): CA 56.283 56.283 56.818 -0.534 RESID 51 (R): CB 30.238 30.238 33.233 -2.995 RESID 51 (R): H 8.091 8.091 8.422 -0.331 RESID 52 (D): N 121.185 121.185 117.810 3.375 RESID 52 (D): HA 4.615 4.615 4.755 -0.140 RESID 52 (D): C 173.777 173.777 174.722 -0.945 RESID 52 (D): CA 53.979 53.979 54.730 -0.751 RESID 52 (D): CB 40.245 40.245 41.498 -1.252 RESID 52 (D): H 8.261 8.261 8.077 0.184 RESID 53 (V): N 121.902 121.902 123.231 -1.329 RESID 53 (V): HA 3.950 3.950 4.153 -0.203 RESID 53 (V): C 173.279 173.279 176.522 -3.243 RESID 53 (V): CA 63.176 63.176 63.783 -0.607 RESID 53 (V): CB 32.099 32.099 32.291 -0.192 RESID 53 (V): H 7.997 7.997 8.485 -0.488 RESID 54 (K): N 123.522 123.522 121.840 1.682 RESID 54 (K): HA 4.260 4.260 4.132 0.128 RESID 54 (K): C 174.481 174.481 178.328 -3.847 RESID 54 (K): CA 56.347 56.347 58.770 -2.422 RESID 54 (K): CB 32.099 32.099 32.131 -0.032 RESID 54 (K): H 8.054 8.054 7.968 0.086 RESID 55 (V): N 120.647 120.647 119.268 1.379 RESID 55 (V): HA 3.947 3.947 3.586 0.361 RESID 55 (V): C 174.955 174.955 177.648 -2.693 RESID 55 (V): CA 64.600 64.600 66.814 -2.215 RESID 55 (V): CB 31.877 31.877 31.663 0.214 RESID 55 (V): H 8.225 8.225 8.315 -0.090 RESID 56 (S): N 117.785 117.785 113.693 4.092 RESID 56 (S): HA 4.390 4.390 4.168 0.222 RESID 56 (S): C 172.300 172.300 176.387 -4.087 RESID 56 (S): CA 60.000 60.000 61.901 -1.901 RESID 56 (S): CB 62.879 62.879 62.896 -0.017 RESID 56 (S): H 8.260 8.260 8.288 -0.028 RESID 57 (L): N 123.318 123.318 122.068 1.250 RESID 57 (L): HA 4.090 4.090 4.101 -0.011 RESID 57 (L): C 175.932 175.932 178.150 -2.218 RESID 57 (L): CA 57.502 57.502 57.844 -0.342 RESID 57 (L): CB 41.721 41.721 41.956 -0.235 RESID 57 (L): H 8.091 8.091 7.752 0.339 RESID 58 (F): N 118.020 118.020 118.358 -0.338 RESID 58 (F): HA 4.330 4.330 4.375 -0.045 RESID 58 (F): C 174.912 174.912 176.958 -2.046 RESID 58 (F): CA 60.600 60.600 61.067 -0.467 RESID 58 (F): CB 38.552 38.552 39.055 -0.503 RESID 58 (F): H 8.066 8.066 8.486 -0.420 RESID 59 (T): N 115.324 115.324 118.334 -3.010 RESID 59 (T): HA 4.310 4.310 3.910 0.400 RESID 59 (T): C 173.380 173.380 176.419 -3.039 RESID 59 (T): CA 66.313 66.313 66.305 0.008 RESID 59 (T): CB 67.700 67.700 68.319 -0.619 RESID 59 (T): H 8.287 8.287 8.331 -0.044 RESID 60 (A): N 123.621 123.621 124.105 -0.484 RESID 60 (A): HA 4.280 4.280 4.271 0.009 RESID 60 (A): C 176.978 176.978 179.491 -2.513 RESID 60 (A): CA 55.100 55.100 54.749 0.351 RESID 60 (A): CB 17.728 17.728 18.146 -0.418 RESID 60 (A): H 7.983 7.983 8.317 -0.334 RESID 61 (F): N 118.520 118.520 120.918 -2.398 RESID 61 (F): HA 4.260 4.260 4.144 0.116 RESID 61 (F): C 175.369 175.369 176.963 -1.594 RESID 61 (F): CA 60.179 60.179 61.703 -1.524 RESID 61 (F): CB 38.706 38.706 39.298 -0.592 RESID 61 (F): H 8.007 8.007 8.346 -0.339 RESID 62 (F): N 122.314 122.314 119.377 2.937 RESID 62 (F): HA 4.000 4.000 4.229 -0.229 RESID 62 (F): C 174.697 174.697 177.370 -2.673 RESID 62 (F): CA 60.517 60.517 61.873 -1.356 RESID 62 (F): CB 38.770 38.770 38.919 -0.148 RESID 62 (F): H 8.546 8.546 8.124 0.422 RESID 63 (L): N 119.399 119.399 120.380 -0.981 RESID 63 (L): HA 3.870 3.870 3.793 0.077 RESID 63 (L): C 175.774 175.774 178.436 -2.662 RESID 63 (L): CA 56.925 56.925 58.551 -1.626 RESID 63 (L): CB 41.207 41.207 41.775 -0.568 RESID 63 (L): H 8.396 8.396 8.099 0.297 RESID 64 (A): N 120.221 120.221 120.358 -0.137 RESID 64 (A): HA 3.960 3.960 3.771 0.189 RESID 64 (A): C 177.267 177.267 179.306 -2.039 RESID 64 (A): CA 54.600 54.600 55.281 -0.681 RESID 64 (A): CB 17.784 17.784 17.890 -0.106 RESID 64 (A): H 8.025 8.025 8.265 -0.240 RESID 65 (T): N 113.648 113.648 114.752 -1.104 RESID 65 (T): HA 3.980 3.980 3.770 0.210 RESID 65 (T): CA 66.291 66.291 66.432 -0.141 RESID 65 (T): CB 67.914 67.914 68.478 -0.564 RESID 65 (T): H 7.717 7.717 7.731 -0.014 RESID 66 (I): N 120.291 120.291 119.722 0.569 RESID 66 (I): HA 3.740 3.740 3.677 0.063 RESID 66 (I): C 174.951 174.951 176.781 -1.830 RESID 66 (I): CA 64.880 64.880 63.476 1.404 RESID 66 (I): CB 37.166 37.166 38.095 -0.929 RESID 66 (I): H 7.738 7.738 7.864 -0.126 RESID 67 (M): N 117.618 117.618 117.969 -0.351 RESID 67 (M): HA 4.220 4.220 4.442 -0.222 RESID 67 (M): C 175.142 175.142 176.613 -1.471 RESID 67 (M): CA 56.723 56.723 56.978 -0.255 RESID 67 (M): CB 31.951 31.951 34.754 -2.803 RESID 67 (M): H 7.823 7.823 7.781 0.042 RESID 68 (G): N 107.110 107.110 106.219 0.891 RESID 68 (G): C 172.260 172.260 172.298 -0.038 RESID 68 (G): CA 45.800 45.800 45.454 0.346 RESID 68 (G): H 7.937 7.937 8.284 -0.347 RESID 69 (V): N 120.431 120.431 119.889 0.542 RESID 69 (V): HA 4.220 4.220 4.392 -0.172 RESID 69 (V): CA 63.900 63.900 61.733 2.167 RESID 69 (V): CB 31.506 31.506 31.494 0.012 RESID 69 (V): H 7.697 7.697 8.394 -0.697 RESID 70 (R): N 121.420 121.420 122.276 -0.856 RESID 70 (R): HA 3.810 3.810 4.488 -0.678 RESID 70 (R): CA 56.400 56.400 56.345 0.055 RESID 70 (R): CB 30.097 30.097 31.698 -1.601 RESID 70 (R): H 7.889 7.889 8.252 -0.363 RESID 71 (F): N 119.949 119.949 122.464 -2.515 RESID 71 (F): HA 4.510 4.510 4.597 -0.087 RESID 71 (F): CA 58.600 58.600 57.844 0.756 RESID 71 (F): CB 39.145 39.145 38.926 0.219 RESID 71 (F): H 8.101 8.101 8.484 -0.383 RESID 72 (K): N 122.193 122.193 123.373 -1.180 RESID 72 (K): CA 56.800 56.800 56.314 0.486 RESID 72 (K): CB 32.322 32.322 33.891 -1.569 RESID 72 (K): H 8.090 8.090 7.983 0.107 RESID 73 (R): N 119.650 119.650 121.174 -1.524 RESID 73 (R): CA 56.089 56.089 56.910 -0.821 RESID 73 (R): CB 30.171 30.171 29.791 0.380 RESID 73 (R): H 8.052 8.052 8.356 -0.304 RESID 74 (S): N 115.734 115.734 116.775 -1.041 RESID 74 (S): CA 58.355 58.355 58.155 0.200 RESID 74 (S): CB 63.404 63.404 65.458 -2.054 RESID 74 (S): H 7.912 7.912 8.264 -0.352 RESID 75 (K): N 122.370 122.370 121.720 0.650 RESID 75 (K): CA 56.135 56.135 56.382 -0.247 RESID 75 (K): CB 32.175 32.175 32.657 -0.482 RESID 75 (K): H 8.067 8.067 8.370 -0.303 RESID 77 (I): N 119.592 119.592 118.386 1.206 RESID 77 (I): HA 3.810 3.810 4.495 -0.685 RESID 77 (I): CA 64.900 64.900 61.816 3.084 RESID 77 (I): CB 39.145 39.145 38.669 0.476 RESID 77 (I): H 7.837 7.837 8.548 -0.711 RESID 78 (M): N 121.645 121.645 122.109 -0.464 RESID 78 (M): CA 52.982 52.982 56.500 -3.518 RESID 78 (M): CB 32.173 32.173 30.988 1.185 RESID 78 (M): H 7.950 7.950 8.923 -0.973 RESID 79 (P): HA 4.140 4.140 4.395 -0.255 RESID 79 (P): C 173.921 173.921 178.084 -4.163 RESID 79 (P): CA 62.800 62.800 65.635 -2.834 RESID 79 (P): CB 31.136 31.136 31.607 -0.471 RESID 80 (A): N 124.431 124.431 121.411 3.020 RESID 80 (A): HA 4.400 4.400 4.044 0.356 RESID 80 (A): C 176.234 176.234 179.775 -3.541 RESID 80 (A): CA 53.300 53.300 55.033 -1.733 RESID 80 (A): CB 18.498 18.498 18.167 0.331 RESID 80 (A): H 8.320 8.320 8.551 -0.231 RESID 81 (G): N 106.834 106.834 107.079 -0.245 RESID 81 (G): C 172.398 172.398 176.226 -3.828 RESID 81 (G): CA 45.600 45.600 47.348 -1.748 RESID 81 (G): H 8.458 8.458 8.492 -0.034 RESID 82 (L): N 121.043 121.043 122.451 -1.408 RESID 82 (L): HA 4.200 4.200 4.086 0.114 RESID 82 (L): C 174.783 174.783 179.028 -4.245 RESID 82 (L): CA 56.300 56.300 57.586 -1.286 RESID 82 (L): CB 42.106 42.106 41.255 0.851 RESID 82 (L): H 7.687 7.687 7.584 0.103 RESID 83 (V): N 114.737 114.737 118.861 -4.124 RESID 83 (V): HA 3.980 3.980 3.599 0.381 RESID 83 (V): C 173.634 173.634 177.818 -4.184 RESID 83 (V): CA 62.400 62.400 66.780 -4.380 RESID 83 (V): CB 31.585 31.585 31.107 0.478 RESID 83 (V): H 7.602 7.602 7.826 -0.224 RESID 84 (A): N 124.320 124.320 121.609 2.711 RESID 84 (A): HA 4.150 4.150 4.149 0.001 RESID 84 (A): C 175.746 175.746 179.884 -4.138 RESID 84 (A): CA 53.300 53.300 55.236 -1.936 RESID 84 (A): CB 18.241 18.241 17.929 0.312 RESID 84 (A): H 7.891 7.891 8.150 -0.259 RESID 85 (G): N 106.807 106.807 108.077 -1.270 RESID 85 (G): C 171.752 171.752 175.686 -3.934 RESID 85 (G): CA 45.249 45.249 46.647 -1.398 RESID 85 (G): H 8.204 8.204 8.113 0.091 RESID 86 (L): N 121.266 121.266 123.168 -1.902 RESID 86 (L): HA 4.380 4.380 4.005 0.375 RESID 86 (L): C 173.702 173.702 178.866 -5.164 RESID 86 (L): CA 55.000 55.000 57.617 -2.617 RESID 86 (L): CB 42.298 42.298 42.077 0.221 RESID 86 (L): H 7.718 7.718 8.359 -0.641 RESID 87 (S): N 115.658 115.658 115.281 0.377 RESID 87 (S): HA 4.370 4.370 4.096 0.274 RESID 87 (S): C 172.479 172.479 176.713 -4.234 RESID 87 (S): CA 57.200 57.200 62.421 -5.221 RESID 87 (S): CB 64.174 64.174 63.169 1.006 RESID 87 (S): H 7.659 7.659 8.019 -0.360 RESID 88 (L): N 123.720 123.720 122.706 1.014 RESID 88 (L): HA 4.600 4.600 3.880 0.720 RESID 88 (L): C 175.932 175.932 179.098 -3.166 RESID 88 (L): CA 57.600 57.600 58.250 -0.650 RESID 88 (L): CB 41.400 41.400 42.011 -0.611 RESID 88 (L): H 8.733 8.733 8.116 0.617 RESID 89 (M): N 116.684 116.684 117.345 -0.661 RESID 89 (M): HA 4.280 4.280 4.032 0.248 RESID 89 (M): C 175.789 175.789 178.776 -2.987 RESID 89 (M): CA 56.915 56.915 58.419 -1.504 RESID 89 (M): CB 31.007 31.007 32.059 -1.052 RESID 89 (M): H 8.342 8.342 8.154 0.188 RESID 90 (M): N 119.182 119.182 119.193 -0.011 RESID 90 (M): HA 4.110 4.110 4.022 0.088 RESID 90 (M): C 175.588 175.588 178.930 -3.342 RESID 90 (M): CA 57.951 57.951 59.222 -1.271 RESID 90 (M): CB 32.226 32.226 32.295 -0.069 RESID 90 (M): H 7.720 7.720 8.129 -0.409 RESID 91 (I): N 119.077 119.077 117.443 1.634 RESID 91 (I): HA 4.110 4.110 3.609 0.501 RESID 91 (I): C 174.634 174.634 177.752 -3.118 RESID 91 (I): CA 64.100 64.100 64.725 -0.625 RESID 91 (I): CB 37.143 37.143 37.170 -0.027 RESID 91 (I): H 7.662 7.662 8.110 -0.448 RESID 92 (L): N 119.646 119.646 120.864 -1.218 RESID 92 (L): HA 4.530 4.530 3.920 0.610 RESID 92 (L): C 175.430 175.430 179.360 -3.930 RESID 92 (L): CA 57.800 57.800 58.664 -0.864 RESID 92 (L): CB 40.758 40.758 41.638 -0.880 RESID 92 (L): H 8.142 8.142 8.156 -0.014 RESID 93 (R): N 116.394 116.394 118.196 -1.802 RESID 93 (R): HA 4.140 4.140 4.039 0.101 RESID 93 (R): C 175.961 175.961 178.521 -2.560 RESID 93 (R): CA 59.100 59.100 58.623 0.477 RESID 93 (R): CB 29.404 29.404 29.859 -0.455 RESID 93 (R): H 7.893 7.893 8.118 -0.225 RESID 94 (L): N 119.114 119.114 121.398 -2.284 RESID 94 (L): HA 4.110 4.110 3.968 0.142 RESID 94 (L): C 175.889 175.889 178.665 -2.776 RESID 94 (L): CA 57.300 57.300 58.800 -1.500 RESID 94 (L): CB 41.296 41.296 41.781 -0.485 RESID 94 (L): H 7.622 7.622 8.053 -0.431 RESID 95 (V): N 117.704 117.704 118.827 -1.123 RESID 95 (V): HA 3.530 3.530 3.687 -0.157 RESID 95 (V): C 175.042 175.042 178.056 -3.014 RESID 95 (V): CA 66.419 66.419 65.758 0.661 RESID 95 (V): CB 31.357 31.357 31.180 0.177 RESID 95 (V): H 8.026 8.026 7.704 0.322 RESID 96 (L): N 117.185 117.185 120.314 -3.129 RESID 96 (L): HA 3.980 3.980 3.930 0.050 RESID 96 (L): C 176.579 176.579 178.405 -1.826 RESID 96 (L): CA 56.800 56.800 57.976 -1.176 RESID 96 (L): CB 40.951 40.951 40.919 0.032 RESID 96 (L): H 7.893 7.893 7.477 0.416 RESID 97 (L): N 118.471 118.471 117.494 0.977 RESID 97 (L): HA 4.180 4.180 3.937 0.243 RESID 97 (L): C 175.802 175.802 178.632 -2.830 RESID 97 (L): CA 56.300 56.300 57.126 -0.826 RESID 97 (L): CB 41.592 41.592 42.082 -0.490 RESID 97 (L): H 7.545 7.545 7.686 -0.141 RESID 98 (L): N 118.162 118.162 119.079 -0.917 RESID 98 (L): HA 4.230 4.230 4.169 0.061 RESID 98 (L): C 174.174 174.174 178.062 -3.888 RESID 98 (L): CA 56.283 56.283 56.877 -0.594 RESID 98 (L): CB 42.362 42.362 42.387 -0.025 RESID 98 (L): H 7.688 7.688 7.843 -0.155 N HA C CA CB H RESID 3 (L): 3.322 ----- 0.178 2.754 -0.072 0.029 RESID 4 (I): -2.645 -0.776 -0.760 4.261 -4.256 0.304 RESID 5 (G): -5.635 ----- -0.717 1.472 ----- -0.265 RESID 6 (F): -4.685 0.158 -1.941 -0.405 -0.768 -0.463 RESID 7 (G): 0.453 ----- -3.910 -0.382 ----- 0.128 RESID 8 (Y): -0.544 0.069 -3.809 0.577 0.059 0.493 RESID 9 (A): -0.335 0.103 -0.738 -0.155 -0.087 -0.294 RESID 10 (A): 0.830 -0.114 -3.389 0.225 -0.417 0.742 RESID 11 (L): -1.050 0.036 -1.979 -0.435 -0.936 0.241 RESID 12 (V): -0.683 0.123 -1.283 -2.168 -0.402 -0.185 RESID 13 (T): 1.350 0.859 -3.026 -0.948 -0.976 -0.048 RESID 14 (F): 0.697 0.249 -3.242 -1.657 -0.025 0.171 RESID 15 (G): 0.344 ----- -3.337 -0.256 ----- 0.158 RESID 16 (S): -1.723 0.228 ----- -1.521 -0.281 -0.205 RESID 17 (I): 0.054 0.413 -4.587 -1.757 0.832 -0.726 RESID 18 (F): -2.395 0.159 -4.095 -2.699 0.201 -0.713 RESID 19 (G): 2.482 ----- -2.501 0.424 ----- 0.128 RESID 20 (Y): 0.428 0.315 -1.508 -0.292 0.924 -0.038 RESID 21 (K): -3.037 -0.205 -2.893 0.155 -0.582 -0.387 RESID 22 (R): -3.957 ----- -3.963 -0.443 0.128 -0.899 RESID 23 (R): 0.894 -0.077 -2.453 -2.166 -0.316 -0.566 RESID 24 (G): 3.513 ----- -1.208 0.276 ----- 0.416 RESID 25 (G): 0.553 ----- -1.814 -0.218 ----- 0.291 RESID 26 (V): 0.463 -0.038 1.076 -0.448 -0.487 -0.152 RESID 27 (P): ----- ----- 0.990 -1.140 ----- ----- RESID 28 (S): 2.749 -0.275 ----- 2.223 ----- -0.292 RESID 29 (L): 0.316 0.197 -2.456 -0.645 0.554 0.034 RESID 30 (I): -0.707 0.704 -1.326 -1.468 -0.214 -0.385 RESID 31 (A): 0.532 -0.060 -2.724 0.700 0.028 0.065 RESID 32 (G): -2.869 ----- -2.134 -0.342 ----- -0.058 RESID 33 (L): -0.684 -0.384 -1.830 -0.426 0.764 -0.159 RESID 34 (F): -1.029 0.040 -3.307 -2.126 -0.076 -0.262 RESID 35 (V): -1.092 0.092 -1.820 -1.418 0.130 -0.195 RESID 36 (G): 1.058 ----- -2.200 -1.379 ----- 0.056 RESID 37 (C): 0.180 0.156 -3.201 -1.185 32.389 0.127 RESID 38 (L): -0.733 0.402 -1.400 -1.957 -0.342 0.082 RESID 39 (A): 2.797 0.162 -1.822 -1.574 -0.029 -0.142 RESID 40 (G): 0.257 ----- -3.407 -1.661 ----- -0.011 RESID 41 (Y): -0.510 -0.204 -4.261 -1.949 -0.095 -0.421 RESID 42 (G): 0.808 ----- -3.312 -0.461 ----- 0.082 RESID 43 (A): -1.332 0.148 -1.835 -1.530 -0.197 -0.553 RESID 44 (Y): 2.522 0.029 -2.864 -2.477 -0.792 0.099 RESID 45 (R): 1.619 -0.394 -2.434 -1.307 -1.720 -0.249 RESID 46 (V): -4.691 0.111 -1.381 -0.747 2.024 -0.491 RESID 47 (S): -1.561 0.224 -0.578 -0.530 0.429 -0.427 RESID 48 (N): 1.093 -0.273 ----- 1.263 -1.109 -0.234 RESID 49 (D): -0.434 -0.077 ----- -0.223 -0.069 -0.218 RESID 50 (K): 2.957 0.297 -3.194 -2.366 0.011 -0.367 RESID 51 (R): 4.493 -0.258 -0.231 -0.534 -2.995 -0.331 RESID 52 (D): 3.375 -0.140 -0.945 -0.751 -1.252 0.184 RESID 53 (V): -1.329 -0.203 -3.243 -0.607 -0.192 -0.488 RESID 54 (K): 1.682 0.128 -3.847 -2.422 -0.032 0.086 RESID 55 (V): 1.379 0.361 -2.693 -2.215 0.214 -0.090 RESID 56 (S): 4.092 0.222 -4.087 -1.901 -0.017 -0.028 RESID 57 (L): 1.250 -0.011 -2.218 -0.342 -0.235 0.339 RESID 58 (F): -0.338 -0.045 -2.046 -0.467 -0.503 -0.420 RESID 59 (T): -3.010 0.400 -3.039 0.008 -0.619 -0.044 RESID 60 (A): -0.484 0.009 -2.513 0.351 -0.418 -0.334 RESID 61 (F): -2.398 0.116 -1.594 -1.524 -0.592 -0.339 RESID 62 (F): 2.937 -0.229 -2.673 -1.356 -0.148 0.422 RESID 63 (L): -0.981 0.077 -2.662 -1.626 -0.568 0.297 RESID 64 (A): -0.137 0.189 -2.039 -0.681 -0.106 -0.240 RESID 65 (T): -1.104 0.210 ----- -0.141 -0.564 -0.014 RESID 66 (I): 0.569 0.063 -1.830 1.404 -0.929 -0.126 RESID 67 (M): -0.351 -0.222 -1.471 -0.255 -2.803 0.042 RESID 68 (G): 0.891 ----- -0.038 0.346 ----- -0.347 RESID 69 (V): 0.542 -0.172 ----- 2.167 0.012 -0.697 RESID 70 (R): -0.856 -0.678 ----- 0.055 -1.601 -0.363 RESID 71 (F): -2.515 -0.087 ----- 0.756 0.219 -0.383 RESID 72 (K): -1.180 ----- ----- 0.486 -1.569 0.107 RESID 73 (R): -1.524 ----- ----- -0.821 0.380 -0.304 RESID 74 (S): -1.041 ----- ----- 0.200 -2.054 -0.352 RESID 75 (K): 0.650 ----- ----- -0.247 -0.482 -0.303 RESID 77 (I): 1.206 -0.685 ----- 3.084 0.476 -0.711 RESID 78 (M): -0.464 ----- ----- -3.518 1.185 -0.973 RESID 79 (P): ----- -0.255 -4.163 -2.834 -0.471 ----- RESID 80 (A): 3.020 0.356 -3.541 -1.733 0.331 -0.231 RESID 81 (G): -0.245 ----- -3.828 -1.748 ----- -0.034 RESID 82 (L): -1.408 0.114 -4.245 -1.286 0.851 0.103 RESID 83 (V): -4.124 0.381 -4.184 -4.380 0.478 -0.224 RESID 84 (A): 2.711 0.001 -4.138 -1.936 0.312 -0.259 RESID 85 (G): -1.270 ----- -3.934 -1.398 ----- 0.091 RESID 86 (L): -1.902 0.375 -5.164 -2.617 0.221 -0.641 RESID 87 (S): 0.377 0.274 -4.234 -5.221 1.006 -0.360 RESID 88 (L): 1.014 0.720 -3.166 -0.650 -0.611 0.617 RESID 89 (M): -0.661 0.248 -2.987 -1.504 -1.052 0.188 RESID 90 (M): -0.011 0.088 -3.342 -1.271 -0.069 -0.409 RESID 91 (I): 1.634 0.501 -3.118 -0.625 -0.027 -0.448 RESID 92 (L): -1.218 0.610 -3.930 -0.864 -0.880 -0.014 RESID 93 (R): -1.802 0.101 -2.560 0.477 -0.455 -0.225 RESID 94 (L): -2.284 0.142 -2.776 -1.500 -0.485 -0.431 RESID 95 (V): -1.123 -0.157 -3.014 0.661 0.177 0.322 RESID 96 (L): -3.129 0.050 -1.826 -1.176 0.032 0.416 RESID 97 (L): 0.977 0.243 -2.830 -0.826 -0.490 -0.141 RESID 98 (L): -0.917 0.061 -3.888 -0.594 -0.025 -0.155 DATA CS_STAT_INFO N RMS: 1.991 ppm Count: 94 Average Difference: 0.171 +/- 1.994 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 100 Average Difference: -0.076 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 2.851 ppm Count: 81 Average Difference: 2.549 +/- 1.286 ppm DATA CS_STAT_INFO CA RMS: 1.603 ppm Count: 96 Average Difference: 0.719 +/- 1.440 ppm DATA CS_STAT_INFO CB RMS: 3.738 ppm Count: 81 Average Difference: -0.055 +/- 3.761 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 94 Average Difference: 0.144 +/- 0.328 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 125.748 -5.212 RESID 2 (D): CA 55.918 55.918 54.680 1.238 RESID 2 (D): CB 37.959 37.959 42.088 -4.129 RESID 2 (D): H 7.863 7.863 8.522 -0.659 RESID 3 (L): N 121.414 121.414 125.676 -4.262 RESID 3 (L): C 176.162 176.162 175.205 0.957 RESID 3 (L): CA 57.600 57.600 55.400 2.200 RESID 3 (L): CB 41.657 41.657 42.934 -1.277 RESID 3 (L): H 8.285 8.285 8.032 0.253 RESID 4 (I): N 118.854 118.854 122.593 -3.739 RESID 4 (I): HA 3.740 3.740 5.217 -1.477 RESID 4 (I): C 175.228 175.228 175.410 -0.182 RESID 4 (I): CA 64.500 64.500 60.547 3.953 RESID 4 (I): CB 37.102 37.102 40.789 -3.687 RESID 4 (I): H 8.031 8.031 8.749 -0.718 RESID 5 (G): N 107.478 107.478 110.567 -3.089 RESID 5 (G): C 174.424 174.424 173.717 0.707 RESID 5 (G): CA 47.059 47.059 45.073 1.986 RESID 5 (G): H 8.148 8.148 8.167 -0.019 RESID 6 (F): N 122.774 122.774 123.799 -1.025 RESID 6 (F): HA 4.480 4.480 4.391 0.089 RESID 6 (F): C 175.113 175.113 177.392 -2.279 RESID 6 (F): CA 60.017 60.017 59.816 0.201 RESID 6 (F): CB 38.774 38.774 39.188 -0.414 RESID 6 (F): H 8.194 8.194 8.923 -0.729 RESID 7 (G): N 107.938 107.938 107.830 0.108 RESID 7 (G): C 171.838 171.838 176.060 -4.222 RESID 7 (G): CA 47.100 47.100 47.647 -0.547 RESID 7 (G): H 8.697 8.697 8.614 0.083 RESID 8 (Y): N 121.785 121.785 122.528 -0.743 RESID 8 (Y): HA 4.150 4.150 4.140 0.010 RESID 8 (Y): C 174.180 174.180 177.975 -3.795 RESID 8 (Y): CA 61.300 61.300 61.235 0.065 RESID 8 (Y): CB 37.959 37.959 38.074 -0.115 RESID 8 (Y): H 8.710 8.710 8.495 0.215 RESID 9 (A): N 120.233 120.233 120.511 -0.278 RESID 9 (A): HA 3.950 3.950 3.910 0.040 RESID 9 (A): C 178.059 178.059 178.967 -0.908 RESID 9 (A): CA 54.872 54.872 55.102 -0.230 RESID 9 (A): CB 17.562 17.562 17.631 -0.069 RESID 9 (A): H 7.843 7.843 8.255 -0.412 RESID 10 (A): N 121.797 121.797 121.195 0.602 RESID 10 (A): HA 3.950 3.950 4.185 -0.235 RESID 10 (A): C 176.191 176.191 179.490 -3.299 RESID 10 (A): CA 54.600 54.600 54.534 0.066 RESID 10 (A): CB 17.562 17.562 18.283 -0.721 RESID 10 (A): H 8.212 8.212 7.826 0.386 RESID 11 (L): N 119.442 119.442 121.355 -1.913 RESID 11 (L): HA 3.937 3.937 4.191 -0.254 RESID 11 (L): C 176.694 176.694 178.417 -1.723 RESID 11 (L): CA 57.800 57.800 58.145 -0.345 RESID 11 (L): CB 41.222 41.222 42.134 -0.912 RESID 11 (L): H 8.065 8.065 7.873 0.192 RESID 12 (V): N 118.323 118.323 118.498 -0.175 RESID 12 (V): HA 3.640 3.640 3.584 0.056 RESID 12 (V): C 176.536 176.536 177.780 -1.244 RESID 12 (V): CA 65.400 65.400 66.602 -1.202 RESID 12 (V): CB 31.135 31.135 31.083 0.052 RESID 12 (V): H 8.051 8.051 8.548 -0.497 RESID 13 (T): N 118.298 118.298 116.672 1.626 RESID 13 (T): HA 4.660 4.660 3.964 0.696 RESID 13 (T): C 173.734 173.734 176.479 -2.745 RESID 13 (T): CA 66.300 66.300 67.776 -1.476 RESID 13 (T): CB 67.775 67.775 68.691 -0.915 RESID 13 (T): H 7.944 7.944 7.994 -0.050 RESID 14 (F): N 121.328 121.328 121.798 -0.470 RESID 14 (F): HA 4.340 4.340 4.114 0.226 RESID 14 (F): C 174.783 174.783 177.759 -2.976 RESID 14 (F): CA 60.500 60.500 60.854 -0.354 RESID 14 (F): CB 38.626 38.626 38.740 -0.114 RESID 14 (F): H 8.567 8.567 8.420 0.147 RESID 15 (G): N 106.871 106.871 106.615 0.256 RESID 15 (G): C 172.858 172.858 175.940 -3.082 RESID 15 (G): CA 46.900 46.900 46.727 0.173 RESID 15 (G): H 8.475 8.475 8.367 0.108 RESID 16 (S): N 116.214 116.214 118.547 -2.333 RESID 16 (S): HA 4.280 4.280 4.066 0.214 RESID 16 (S): CA 60.300 60.300 61.894 -1.594 RESID 16 (S): CB 62.879 62.879 63.306 -0.427 RESID 16 (S): H 7.963 7.963 8.145 -0.182 RESID 17 (I): N 121.024 121.024 119.004 2.020 RESID 17 (I): HA 3.946 3.946 3.751 0.195 RESID 17 (I): C 173.935 173.935 177.905 -3.970 RESID 17 (I): CA 63.100 63.100 64.478 -1.378 RESID 17 (I): CB 38.107 38.107 37.480 0.627 RESID 17 (I): H 7.676 7.676 8.004 -0.328 RESID 18 (F): N 117.142 117.142 119.962 -2.820 RESID 18 (F): HA 4.430 4.430 4.078 0.352 RESID 18 (F): C 173.504 173.504 176.806 -3.302 RESID 18 (F): CA 58.500 58.500 61.238 -2.738 RESID 18 (F): CB 38.774 38.774 38.515 0.259 RESID 18 (F): H 7.703 7.703 8.021 -0.318 RESID 19 (G): N 107.303 107.303 104.139 3.164 RESID 19 (G): C 171.593 171.593 174.823 -3.230 RESID 19 (G): CA 45.600 45.600 45.330 0.270 RESID 19 (G): H 7.722 7.722 7.740 -0.018 RESID 20 (Y): N 119.862 119.862 123.766 -3.904 RESID 20 (Y): HA 4.392 4.392 4.327 0.065 RESID 20 (Y): C 173.174 173.174 174.998 -1.824 RESID 20 (Y): CA 58.500 58.500 58.228 0.272 RESID 20 (Y): CB 38.404 38.404 36.918 1.486 RESID 20 (Y): H 7.880 7.880 8.078 -0.198 RESID 21 (K): N 122.335 122.335 120.665 1.670 RESID 21 (K): HA 4.390 4.390 4.488 -0.098 RESID 21 (K): C 173.547 173.547 177.304 -3.757 RESID 21 (K): CA 55.800 55.800 56.616 -0.816 RESID 21 (K): CB 32.396 32.396 33.239 -0.843 RESID 21 (K): H 7.934 7.934 8.601 -0.667 RESID 22 (R): N 120.612 120.612 120.856 -0.244 RESID 22 (R): C 173.547 173.547 176.377 -2.830 RESID 22 (R): CA 55.834 55.834 55.984 -0.150 RESID 22 (R): CB 30.101 30.101 32.182 -2.081 RESID 22 (R): H 7.905 7.905 7.912 -0.007 RESID 23 (R): N 121.748 121.748 117.829 3.919 RESID 23 (R): HA 4.310 4.310 4.089 0.221 RESID 23 (R): C 173.863 173.863 174.465 -0.602 RESID 23 (R): CA 55.800 55.800 56.544 -0.744 RESID 23 (R): CB 30.245 30.245 29.697 0.548 RESID 23 (R): H 8.175 8.175 8.352 -0.177 RESID 24 (G): N 109.528 109.528 110.515 -0.987 RESID 24 (G): C 171.752 171.752 173.823 -2.071 RESID 24 (G): CA 44.900 44.900 45.342 -0.442 RESID 24 (G): H 8.264 8.264 8.802 -0.538 RESID 25 (G): N 108.563 108.563 110.195 -1.632 RESID 25 (G): C 171.701 171.701 174.229 -2.528 RESID 25 (G): CA 44.600 44.600 44.403 0.197 RESID 25 (G): H 8.208 8.208 8.037 0.171 RESID 26 (V): N 121.164 121.164 122.146 -0.982 RESID 26 (V): HA 4.010 4.010 4.182 -0.172 RESID 26 (V): C 175.888 175.888 174.843 1.045 RESID 26 (V): CA 63.900 63.900 60.698 3.202 RESID 26 (V): CB 30.690 30.690 33.165 -2.475 RESID 26 (V): H 8.485 8.485 8.061 0.424 RESID 27 (P): C 177.660 177.660 175.574 2.086 RESID 27 (P): CA 61.847 61.847 63.502 -1.655 RESID 28 (S): N 116.023 116.023 117.659 -1.636 RESID 28 (S): HA 4.280 4.280 4.389 -0.109 RESID 28 (S): CA 61.100 61.100 59.353 1.747 RESID 28 (S): H 7.948 7.948 8.127 -0.179 RESID 29 (L): N 124.029 124.029 124.827 -0.798 RESID 29 (L): HA 4.170 4.170 3.930 0.240 RESID 29 (L): C 176.132 176.132 178.536 -2.404 RESID 29 (L): CA 57.500 57.500 58.534 -1.034 RESID 29 (L): CB 42.038 42.038 42.268 -0.230 RESID 29 (L): H 8.201 8.201 8.293 -0.092 RESID 30 (I): N 117.098 117.098 117.689 -0.591 RESID 30 (I): HA 4.370 4.370 3.578 0.792 RESID 30 (I): C 176.478 176.478 177.418 -0.940 RESID 30 (I): CA 63.079 63.079 65.639 -2.560 RESID 30 (I): CB 36.973 36.973 37.353 -0.380 RESID 30 (I): H 7.662 7.662 7.944 -0.281 RESID 31 (A): N 122.447 122.447 121.735 0.712 RESID 31 (A): HA 4.034 4.034 4.042 -0.008 RESID 31 (A): C 177.067 177.067 179.951 -2.884 RESID 31 (A): CA 55.962 55.962 55.201 0.761 RESID 31 (A): CB 17.856 17.856 17.757 0.099 RESID 31 (A): H 8.096 8.096 7.893 0.203 RESID 32 (G): N 104.056 104.056 106.734 -2.678 RESID 32 (G): C 174.251 174.251 176.229 -1.978 RESID 32 (G): CA 46.500 46.500 46.675 -0.175 RESID 32 (G): H 8.123 8.123 8.152 -0.029 RESID 33 (L): N 123.250 123.250 123.730 -0.480 RESID 33 (L): HA 3.857 3.857 4.074 -0.217 RESID 33 (L): C 176.033 176.033 178.646 -2.613 RESID 33 (L): CA 56.668 56.668 58.425 -1.757 RESID 33 (L): CB 41.721 41.721 41.928 -0.207 RESID 33 (L): H 7.914 7.914 7.988 -0.074 RESID 34 (F): N 119.757 119.757 118.588 1.169 RESID 34 (F): HA 4.200 4.200 3.979 0.221 RESID 34 (F): C 174.374 174.374 177.819 -3.445 RESID 34 (F): CA 59.876 59.876 62.758 -2.882 RESID 34 (F): CB 38.834 38.834 38.897 -0.063 RESID 34 (F): H 8.287 8.287 8.279 0.008 RESID 35 (V): N 117.791 117.791 118.338 -0.547 RESID 35 (V): HA 3.610 3.610 3.621 -0.011 RESID 35 (V): C 176.205 176.205 177.978 -1.773 RESID 35 (V): CA 64.559 64.559 67.783 -3.224 RESID 35 (V): CB 31.432 31.432 31.766 -0.334 RESID 35 (V): H 8.235 8.235 8.380 -0.145 RESID 36 (G): N 108.551 108.551 107.221 1.330 RESID 36 (G): C 173.749 173.749 176.260 -2.511 RESID 36 (G): CA 46.083 46.083 47.500 -1.417 RESID 36 (G): H 8.178 8.178 8.162 0.016 RESID 37 (C): N 121.173 121.173 121.146 0.027 RESID 37 (C): HA 4.180 4.180 4.157 0.023 RESID 37 (C): C 173.710 173.710 176.865 -3.155 RESID 37 (C): CA 63.000 63.000 64.001 -1.001 RESID 37 (C): CB 60.283 60.283 26.603 33.680 RESID 37 (C): H 8.253 8.253 8.406 -0.153 RESID 38 (L): N 120.283 120.283 120.584 -0.301 RESID 38 (L): HA 4.060 4.060 3.780 0.280 RESID 38 (L): C 176.679 176.679 178.450 -1.771 RESID 38 (L): CA 56.027 56.027 58.131 -2.104 RESID 38 (L): CB 41.464 41.464 41.888 -0.424 RESID 38 (L): H 7.965 7.965 8.054 -0.089 RESID 39 (A): N 122.249 122.249 120.461 1.788 RESID 39 (A): HA 4.142 4.142 4.027 0.115 RESID 39 (A): C 177.915 177.915 179.814 -1.899 RESID 39 (A): CA 53.717 53.717 55.225 -1.508 RESID 39 (A): CB 17.985 17.985 18.229 -0.244 RESID 39 (A): H 8.066 8.066 8.178 -0.112 RESID 40 (G): N 107.377 107.377 107.106 0.271 RESID 40 (G): C 172.527 172.527 176.141 -3.614 RESID 40 (G): CA 45.450 45.450 47.080 -1.630 RESID 40 (G): H 8.172 8.172 8.242 -0.070 RESID 41 (Y): N 122.409 122.409 122.537 -0.128 RESID 41 (Y): HA 3.799 3.799 4.006 -0.207 RESID 41 (Y): C 174.208 174.208 178.540 -4.332 RESID 41 (Y): CA 59.245 59.245 61.532 -2.287 RESID 41 (Y): CB 37.936 37.936 38.068 -0.132 RESID 41 (Y): H 7.800 7.800 8.512 -0.712 RESID 42 (G): N 106.935 106.935 105.890 1.045 RESID 42 (G): C 172.642 172.642 175.681 -3.039 RESID 42 (G): CA 46.265 46.265 46.959 -0.694 RESID 42 (G): H 8.199 8.199 8.150 0.049 RESID 43 (A): N 123.018 123.018 125.400 -2.382 RESID 43 (A): HA 4.150 4.150 4.118 0.032 RESID 43 (A): C 176.398 176.398 179.410 -3.012 RESID 43 (A): CA 52.883 52.883 54.344 -1.461 RESID 43 (A): CB 18.241 18.241 18.517 -0.276 RESID 43 (A): H 7.758 7.758 8.078 -0.320 RESID 44 (Y): N 119.664 119.664 118.785 0.879 RESID 44 (Y): HA 4.318 4.318 4.298 0.020 RESID 44 (Y): C 174.180 174.180 177.795 -3.615 RESID 44 (Y): CA 58.593 58.593 60.395 -1.802 RESID 44 (Y): CB 38.192 38.192 38.722 -0.530 RESID 44 (Y): H 7.920 7.920 8.017 -0.097 RESID 45 (R): N 119.516 119.516 117.908 1.608 RESID 45 (R): HA 3.930 3.930 4.140 -0.210 RESID 45 (R): C 174.423 174.423 176.377 -1.954 RESID 45 (R): CA 56.027 56.027 57.883 -1.856 RESID 45 (R): CB 30.173 30.173 31.026 -0.853 RESID 45 (R): H 7.956 7.956 7.981 -0.025 RESID 46 (V): N 116.437 116.437 118.012 -1.575 RESID 46 (V): HA 4.060 4.060 3.931 0.129 RESID 46 (V): C 173.806 173.806 175.584 -1.778 RESID 46 (V): CA 62.300 62.300 63.844 -1.544 RESID 46 (V): CB 31.521 31.521 29.602 1.919 RESID 46 (V): H 7.489 7.489 7.877 -0.388 RESID 47 (S): N 117.185 117.185 119.648 -2.463 RESID 47 (S): HA 4.401 4.401 4.330 0.071 RESID 47 (S): C 172.074 172.074 175.342 -3.268 RESID 47 (S): CA 58.133 58.133 59.019 -0.886 RESID 47 (S): CB 63.468 63.468 63.996 -0.528 RESID 47 (S): H 7.728 7.728 8.459 -0.731 RESID 48 (N): N 121.049 121.049 119.756 1.293 RESID 48 (N): HA 4.590 4.590 4.713 -0.123 RESID 48 (N): CA 53.600 53.600 54.144 -0.544 RESID 48 (N): CB 38.641 38.641 38.959 -0.318 RESID 48 (N): H 8.228 8.228 8.448 -0.220 RESID 49 (D): N 120.276 120.276 118.874 1.402 RESID 49 (D): HA 4.530 4.530 4.714 -0.184 RESID 49 (D): CA 54.202 54.202 53.668 0.534 RESID 49 (D): CB 40.374 40.374 42.824 -2.450 RESID 49 (D): H 8.192 8.192 7.987 0.205 RESID 50 (K): N 120.660 120.660 121.053 -0.393 RESID 50 (K): HA 4.200 4.200 4.526 -0.326 RESID 50 (K): C 173.474 173.474 175.077 -1.603 RESID 50 (K): CA 56.300 56.300 56.471 -0.171 RESID 50 (K): CB 32.034 32.034 32.869 -0.835 RESID 50 (K): H 8.003 8.003 8.380 -0.377 RESID 51 (R): N 121.278 121.278 121.250 0.028 RESID 51 (R): HA 4.200 4.200 4.606 -0.406 RESID 51 (R): C 173.303 173.303 174.765 -1.462 RESID 51 (R): CA 56.283 56.283 55.458 0.825 RESID 51 (R): CB 30.238 30.238 31.689 -1.451 RESID 51 (R): H 8.091 8.091 8.018 0.073 RESID 52 (D): N 121.185 121.185 122.925 -1.740 RESID 52 (D): HA 4.615 4.615 4.530 0.085 RESID 52 (D): C 173.777 173.777 176.987 -3.210 RESID 52 (D): CA 53.979 53.979 56.129 -2.150 RESID 52 (D): CB 40.245 40.245 41.400 -1.155 RESID 52 (D): H 8.261 8.261 8.328 -0.067 RESID 53 (V): N 121.902 121.902 117.183 4.719 RESID 53 (V): HA 3.950 3.950 3.573 0.377 RESID 53 (V): C 173.279 173.279 177.693 -4.414 RESID 53 (V): CA 63.176 63.176 66.620 -3.444 RESID 53 (V): CB 32.099 32.099 31.161 0.938 RESID 53 (V): H 7.997 7.997 8.493 -0.496 RESID 54 (K): N 123.522 123.522 120.250 3.272 RESID 54 (K): HA 4.260 4.260 4.073 0.187 RESID 54 (K): C 174.481 174.481 178.777 -4.296 RESID 54 (K): CA 56.347 56.347 59.143 -2.796 RESID 54 (K): CB 32.099 32.099 32.359 -0.260 RESID 54 (K): H 8.054 8.054 7.959 0.095 RESID 55 (V): N 120.647 120.647 115.563 5.084 RESID 55 (V): HA 3.947 3.947 3.600 0.347 RESID 55 (V): C 174.955 174.955 177.888 -2.933 RESID 55 (V): CA 64.600 64.600 66.524 -1.924 RESID 55 (V): CB 31.877 31.877 30.779 1.098 RESID 55 (V): H 8.225 8.225 7.814 0.411 RESID 56 (S): N 117.785 117.785 115.417 2.368 RESID 56 (S): HA 4.390 4.390 4.206 0.184 RESID 56 (S): C 172.300 172.300 177.024 -4.724 RESID 56 (S): CA 60.000 60.000 61.786 -1.786 RESID 56 (S): CB 62.879 62.879 62.895 -0.016 RESID 56 (S): H 8.260 8.260 7.989 0.271 RESID 57 (L): N 123.318 123.318 122.286 1.032 RESID 57 (L): HA 4.090 4.090 4.130 -0.040 RESID 57 (L): C 175.932 175.932 179.248 -3.316 RESID 57 (L): CA 57.502 57.502 58.072 -0.570 RESID 57 (L): CB 41.721 41.721 41.280 0.441 RESID 57 (L): H 8.091 8.091 7.639 0.452 RESID 58 (F): N 118.020 118.020 118.159 -0.139 RESID 58 (F): HA 4.330 4.330 4.356 -0.026 RESID 58 (F): C 174.912 174.912 178.080 -3.168 RESID 58 (F): CA 60.600 60.600 62.499 -1.899 RESID 58 (F): CB 38.552 38.552 38.816 -0.264 RESID 58 (F): H 8.066 8.066 8.731 -0.665 RESID 59 (T): N 115.324 115.324 117.623 -2.299 RESID 59 (T): HA 4.310 4.310 4.197 0.113 RESID 59 (T): C 173.380 173.380 176.327 -2.947 RESID 59 (T): CA 66.313 66.313 67.120 -0.806 RESID 59 (T): CB 67.700 67.700 68.434 -0.734 RESID 59 (T): H 8.287 8.287 8.373 -0.086 RESID 60 (A): N 123.621 123.621 124.342 -0.721 RESID 60 (A): HA 4.280 4.280 4.313 -0.033 RESID 60 (A): C 176.978 176.978 179.649 -2.671 RESID 60 (A): CA 55.100 55.100 54.988 0.112 RESID 60 (A): CB 17.728 17.728 18.250 -0.522 RESID 60 (A): H 7.983 7.983 8.566 -0.583 RESID 61 (F): N 118.520 118.520 120.071 -1.551 RESID 61 (F): HA 4.260 4.260 4.080 0.180 RESID 61 (F): C 175.369 175.369 177.482 -2.113 RESID 61 (F): CA 60.179 60.179 62.564 -2.385 RESID 61 (F): CB 38.706 38.706 39.242 -0.536 RESID 61 (F): H 8.007 8.007 8.408 -0.401 RESID 62 (F): N 122.314 122.314 118.735 3.579 RESID 62 (F): HA 4.000 4.000 4.225 -0.225 RESID 62 (F): C 174.697 174.697 177.817 -3.120 RESID 62 (F): CA 60.517 60.517 62.760 -2.243 RESID 62 (F): CB 38.770 38.770 38.951 -0.181 RESID 62 (F): H 8.546 8.546 8.495 0.051 RESID 63 (L): N 119.399 119.399 120.190 -0.791 RESID 63 (L): HA 3.870 3.870 3.870 -0.000 RESID 63 (L): C 175.774 175.774 179.053 -3.279 RESID 63 (L): CA 56.925 56.925 58.195 -1.270 RESID 63 (L): CB 41.207 41.207 41.027 0.180 RESID 63 (L): H 8.396 8.396 8.382 0.014 RESID 64 (A): N 120.221 120.221 119.829 0.392 RESID 64 (A): HA 3.960 3.960 3.751 0.209 RESID 64 (A): C 177.267 177.267 179.441 -2.174 RESID 64 (A): CA 54.600 54.600 55.232 -0.632 RESID 64 (A): CB 17.784 17.784 17.633 0.151 RESID 64 (A): H 8.025 8.025 8.120 -0.095 RESID 65 (T): N 113.648 113.648 112.994 0.654 RESID 65 (T): HA 3.980 3.980 3.991 -0.011 RESID 65 (T): CA 66.291 66.291 66.142 0.149 RESID 65 (T): CB 67.914 67.914 68.619 -0.705 RESID 65 (T): H 7.717 7.717 7.740 -0.023 RESID 66 (I): N 120.291 120.291 118.514 1.777 RESID 66 (I): HA 3.740 3.740 3.864 -0.124 RESID 66 (I): C 174.951 174.951 177.162 -2.211 RESID 66 (I): CA 64.880 64.880 63.126 1.754 RESID 66 (I): CB 37.166 37.166 38.028 -0.862 RESID 66 (I): H 7.738 7.738 7.769 -0.031 RESID 67 (M): N 117.618 117.618 117.723 -0.105 RESID 67 (M): HA 4.220 4.220 4.390 -0.170 RESID 67 (M): C 175.142 175.142 177.139 -1.997 RESID 67 (M): CA 56.723 56.723 57.599 -0.876 RESID 67 (M): CB 31.951 31.951 33.908 -1.957 RESID 67 (M): H 7.823 7.823 7.967 -0.144 RESID 68 (G): N 107.110 107.110 104.423 2.687 RESID 68 (G): C 172.260 172.260 172.651 -0.391 RESID 68 (G): CA 45.800 45.800 45.334 0.466 RESID 68 (G): H 7.937 7.937 8.095 -0.158 RESID 69 (V): N 120.431 120.431 114.438 5.993 RESID 69 (V): HA 4.220 4.220 4.198 0.022 RESID 69 (V): CA 63.900 63.900 62.620 1.280 RESID 69 (V): CB 31.506 31.506 33.084 -1.579 RESID 69 (V): H 7.697 7.697 7.827 -0.130 RESID 70 (R): N 121.420 121.420 120.903 0.517 RESID 70 (R): HA 3.810 3.810 4.571 -0.761 RESID 70 (R): CA 56.400 56.400 55.192 1.208 RESID 70 (R): CB 30.097 30.097 29.700 0.397 RESID 70 (R): H 7.889 7.889 7.979 -0.090 RESID 71 (F): N 119.949 119.949 116.157 3.792 RESID 71 (F): HA 4.510 4.510 4.116 0.394 RESID 71 (F): CA 58.600 58.600 58.620 -0.020 RESID 71 (F): CB 39.145 39.145 36.347 2.798 RESID 71 (F): H 8.101 8.101 7.747 0.354 RESID 72 (K): N 122.193 122.193 115.001 7.192 RESID 72 (K): CA 56.800 56.800 57.358 -0.557 RESID 72 (K): CB 32.322 32.322 32.830 -0.508 RESID 72 (K): H 8.090 8.090 7.991 0.099 RESID 73 (R): N 119.650 119.650 119.592 0.058 RESID 73 (R): CA 56.089 56.089 56.746 -0.657 RESID 73 (R): CB 30.171 30.171 31.754 -1.583 RESID 73 (R): H 8.052 8.052 8.614 -0.562 RESID 74 (S): N 115.734 115.734 117.506 -1.772 RESID 74 (S): CA 58.355 58.355 57.497 0.858 RESID 74 (S): CB 63.404 63.404 64.349 -0.945 RESID 74 (S): H 7.912 7.912 8.320 -0.408 RESID 75 (K): N 122.370 122.370 121.653 0.717 RESID 75 (K): CA 56.135 56.135 56.576 -0.441 RESID 75 (K): CB 32.175 32.175 32.718 -0.543 RESID 75 (K): H 8.067 8.067 8.331 -0.264 RESID 77 (I): N 119.592 119.592 120.328 -0.736 RESID 77 (I): HA 3.810 3.810 4.330 -0.520 RESID 77 (I): CA 64.900 64.900 60.457 4.443 RESID 77 (I): CB 39.145 39.145 38.043 1.102 RESID 77 (I): H 7.837 7.837 8.372 -0.535 RESID 78 (M): N 121.645 121.645 121.632 0.013 RESID 78 (M): CA 52.982 52.982 61.589 -8.607 RESID 78 (M): CB 32.173 32.173 30.498 1.675 RESID 78 (M): H 7.950 7.950 8.558 -0.608 RESID 79 (P): HA 4.140 4.140 4.368 -0.228 RESID 79 (P): C 173.921 173.921 178.099 -4.178 RESID 79 (P): CA 62.800 62.800 65.457 -2.657 RESID 79 (P): CB 31.136 31.136 31.046 0.090 RESID 80 (A): N 124.431 124.431 119.520 4.911 RESID 80 (A): HA 4.400 4.400 4.119 0.281 RESID 80 (A): C 176.234 176.234 179.610 -3.376 RESID 80 (A): CA 53.300 53.300 54.374 -1.074 RESID 80 (A): CB 18.498 18.498 18.399 0.099 RESID 80 (A): H 8.320 8.320 8.467 -0.147 RESID 81 (G): N 106.834 106.834 107.937 -1.103 RESID 81 (G): C 172.398 172.398 175.849 -3.451 RESID 81 (G): CA 45.600 45.600 47.494 -1.894 RESID 81 (G): H 8.458 8.458 8.027 0.431 RESID 82 (L): N 121.043 121.043 121.479 -0.436 RESID 82 (L): HA 4.200 4.200 4.072 0.128 RESID 82 (L): C 174.783 174.783 178.503 -3.720 RESID 82 (L): CA 56.300 56.300 57.544 -1.244 RESID 82 (L): CB 42.106 42.106 41.426 0.680 RESID 82 (L): H 7.687 7.687 7.476 0.211 RESID 83 (V): N 114.737 114.737 119.945 -5.208 RESID 83 (V): HA 3.980 3.980 3.577 0.403 RESID 83 (V): C 173.634 173.634 177.888 -4.254 RESID 83 (V): CA 62.400 62.400 66.601 -4.201 RESID 83 (V): CB 31.585 31.585 30.637 0.948 RESID 83 (V): H 7.602 7.602 7.793 -0.191 RESID 84 (A): N 124.320 124.320 121.561 2.759 RESID 84 (A): HA 4.150 4.150 4.112 0.038 RESID 84 (A): C 175.746 175.746 179.859 -4.113 RESID 84 (A): CA 53.300 53.300 55.225 -1.925 RESID 84 (A): CB 18.241 18.241 17.900 0.341 RESID 84 (A): H 7.891 7.891 8.140 -0.249 RESID 85 (G): N 106.807 106.807 108.060 -1.253 RESID 85 (G): C 171.752 171.752 176.060 -4.308 RESID 85 (G): CA 45.249 45.249 46.836 -1.587 RESID 85 (G): H 8.204 8.204 8.071 0.133 RESID 86 (L): N 121.266 121.266 122.232 -0.966 RESID 86 (L): HA 4.380 4.380 3.881 0.499 RESID 86 (L): C 173.702 173.702 179.337 -5.635 RESID 86 (L): CA 55.000 55.000 57.989 -2.989 RESID 86 (L): CB 42.298 42.298 41.535 0.763 RESID 86 (L): H 7.718 7.718 8.385 -0.667 RESID 87 (S): N 115.658 115.658 114.378 1.280 RESID 87 (S): HA 4.370 4.370 4.132 0.238 RESID 87 (S): C 172.479 172.479 176.409 -3.930 RESID 87 (S): CA 57.200 57.200 61.502 -4.302 RESID 87 (S): CB 64.174 64.174 63.022 1.152 RESID 87 (S): H 7.659 7.659 8.102 -0.443 RESID 88 (L): N 123.720 123.720 122.380 1.340 RESID 88 (L): HA 4.600 4.600 3.977 0.623 RESID 88 (L): C 175.932 175.932 179.159 -3.227 RESID 88 (L): CA 57.600 57.600 58.129 -0.529 RESID 88 (L): CB 41.400 41.400 41.325 0.075 RESID 88 (L): H 8.733 8.733 8.146 0.587 RESID 89 (M): N 116.684 116.684 118.130 -1.446 RESID 89 (M): HA 4.280 4.280 4.089 0.191 RESID 89 (M): C 175.789 175.789 178.642 -2.853 RESID 89 (M): CA 56.915 56.915 58.425 -1.510 RESID 89 (M): CB 31.007 31.007 32.035 -1.028 RESID 89 (M): H 8.342 8.342 8.123 0.219 RESID 90 (M): N 119.182 119.182 119.783 -0.601 RESID 90 (M): HA 4.110 4.110 4.068 0.042 RESID 90 (M): C 175.588 175.588 178.270 -2.682 RESID 90 (M): CA 57.951 57.951 59.918 -1.967 RESID 90 (M): CB 32.226 32.226 32.665 -0.439 RESID 90 (M): H 7.720 7.720 8.248 -0.528 RESID 91 (I): N 119.077 119.077 117.634 1.443 RESID 91 (I): HA 4.110 4.110 3.618 0.492 RESID 91 (I): C 174.634 174.634 177.660 -3.026 RESID 91 (I): CA 64.100 64.100 64.564 -0.464 RESID 91 (I): CB 37.143 37.143 37.059 0.084 RESID 91 (I): H 7.662 7.662 8.056 -0.394 RESID 92 (L): N 119.646 119.646 120.928 -1.282 RESID 92 (L): HA 4.530 4.530 3.928 0.602 RESID 92 (L): C 175.430 175.430 178.884 -3.454 RESID 92 (L): CA 57.800 57.800 58.346 -0.546 RESID 92 (L): CB 40.758 40.758 41.698 -0.940 RESID 92 (L): H 8.142 8.142 8.029 0.113 RESID 93 (R): N 116.394 116.394 118.265 -1.871 RESID 93 (R): HA 4.140 4.140 3.984 0.156 RESID 93 (R): C 175.961 175.961 178.606 -2.645 RESID 93 (R): CA 59.100 59.100 59.171 -0.071 RESID 93 (R): CB 29.404 29.404 30.001 -0.597 RESID 93 (R): H 7.893 7.893 8.202 -0.309 RESID 94 (L): N 119.114 119.114 121.063 -1.949 RESID 94 (L): HA 4.110 4.110 3.995 0.115 RESID 94 (L): C 175.889 175.889 178.118 -2.229 RESID 94 (L): CA 57.300 57.300 58.269 -0.969 RESID 94 (L): CB 41.296 41.296 41.694 -0.398 RESID 94 (L): H 7.622 7.622 8.044 -0.422 RESID 95 (V): N 117.704 117.704 116.385 1.319 RESID 95 (V): HA 3.530 3.530 3.889 -0.359 RESID 95 (V): C 175.042 175.042 178.252 -3.210 RESID 95 (V): CA 66.419 66.419 64.731 1.688 RESID 95 (V): CB 31.357 31.357 31.713 -0.356 RESID 95 (V): H 8.026 8.026 7.423 0.603 RESID 96 (L): N 117.185 117.185 122.306 -5.121 RESID 96 (L): HA 3.980 3.980 3.957 0.023 RESID 96 (L): C 176.579 176.579 179.390 -2.811 RESID 96 (L): CA 56.800 56.800 58.088 -1.288 RESID 96 (L): CB 40.951 40.951 41.774 -0.823 RESID 96 (L): H 7.893 7.893 7.638 0.255 RESID 97 (L): N 118.471 118.471 119.894 -1.423 RESID 97 (L): HA 4.180 4.180 3.945 0.235 RESID 97 (L): C 175.802 175.802 178.182 -2.380 RESID 97 (L): CA 56.300 56.300 57.933 -1.633 RESID 97 (L): CB 41.592 41.592 42.031 -0.439 RESID 97 (L): H 7.545 7.545 8.264 -0.719 RESID 98 (L): N 118.162 118.162 118.298 -0.136 RESID 98 (L): HA 4.230 4.230 4.159 0.071 RESID 98 (L): C 174.174 174.174 177.617 -3.443 RESID 98 (L): CA 56.283 56.283 56.939 -0.656 RESID 98 (L): CB 42.362 42.362 42.439 -0.077 RESID 98 (L): H 7.688 7.688 8.334 -0.646 N HA C CA CB H RESID 3 (L): -4.262 ----- 0.957 2.200 -1.277 0.253 RESID 4 (I): -3.739 -1.477 -0.182 3.953 -3.687 -0.718 RESID 5 (G): -3.089 ----- 0.707 1.986 ----- -0.019 RESID 6 (F): -1.025 0.089 -2.279 0.201 -0.414 -0.729 RESID 7 (G): 0.108 ----- -4.222 -0.547 ----- 0.083 RESID 8 (Y): -0.743 0.010 -3.795 0.065 -0.115 0.215 RESID 9 (A): -0.278 0.040 -0.908 -0.230 -0.069 -0.412 RESID 10 (A): 0.602 -0.235 -3.299 0.066 -0.721 0.386 RESID 11 (L): -1.913 -0.254 -1.723 -0.345 -0.912 0.192 RESID 12 (V): -0.175 0.056 -1.244 -1.202 0.052 -0.497 RESID 13 (T): 1.626 0.696 -2.745 -1.476 -0.915 -0.050 RESID 14 (F): -0.470 0.226 -2.976 -0.354 -0.114 0.147 RESID 15 (G): 0.256 ----- -3.082 0.173 ----- 0.108 RESID 16 (S): -2.333 0.214 ----- -1.594 -0.427 -0.182 RESID 17 (I): 2.020 0.195 -3.970 -1.378 0.627 -0.328 RESID 18 (F): -2.820 0.352 -3.302 -2.738 0.259 -0.318 RESID 19 (G): 3.164 ----- -3.230 0.270 ----- -0.018 RESID 20 (Y): -3.904 0.065 -1.824 0.272 1.486 -0.198 RESID 21 (K): 1.670 -0.098 -3.757 -0.816 -0.843 -0.667 RESID 22 (R): -0.244 ----- -2.830 -0.150 -2.081 -0.007 RESID 23 (R): 3.919 0.221 -0.602 -0.744 0.548 -0.177 RESID 24 (G): -0.987 ----- -2.071 -0.442 ----- -0.538 RESID 25 (G): -1.632 ----- -2.528 0.197 ----- 0.171 RESID 26 (V): -0.982 -0.172 1.045 3.202 -2.475 0.424 RESID 27 (P): ----- ----- 2.086 -1.655 ----- ----- RESID 28 (S): -1.636 -0.109 ----- 1.747 ----- -0.179 RESID 29 (L): -0.798 0.240 -2.404 -1.034 -0.230 -0.092 RESID 30 (I): -0.591 0.792 -0.940 -2.560 -0.380 -0.281 RESID 31 (A): 0.712 -0.008 -2.884 0.761 0.099 0.203 RESID 32 (G): -2.678 ----- -1.978 -0.175 ----- -0.029 RESID 33 (L): -0.480 -0.217 -2.613 -1.757 -0.207 -0.074 RESID 34 (F): 1.169 0.221 -3.445 -2.882 -0.063 0.008 RESID 35 (V): -0.547 -0.011 -1.773 -3.224 -0.334 -0.145 RESID 36 (G): 1.330 ----- -2.511 -1.417 ----- 0.016 RESID 37 (C): 0.027 0.023 -3.155 -1.001 33.680 -0.153 RESID 38 (L): -0.301 0.280 -1.771 -2.104 -0.424 -0.089 RESID 39 (A): 1.788 0.115 -1.899 -1.508 -0.244 -0.112 RESID 40 (G): 0.271 ----- -3.614 -1.630 ----- -0.070 RESID 41 (Y): -0.128 -0.207 -4.332 -2.287 -0.132 -0.712 RESID 42 (G): 1.045 ----- -3.039 -0.694 ----- 0.049 RESID 43 (A): -2.382 0.032 -3.012 -1.461 -0.276 -0.320 RESID 44 (Y): 0.879 0.020 -3.615 -1.802 -0.530 -0.097 RESID 45 (R): 1.608 -0.210 -1.954 -1.856 -0.853 -0.025 RESID 46 (V): -1.575 0.129 -1.778 -1.544 1.919 -0.388 RESID 47 (S): -2.463 0.071 -3.268 -0.886 -0.528 -0.731 RESID 48 (N): 1.293 -0.123 ----- -0.544 -0.318 -0.220 RESID 49 (D): 1.402 -0.184 ----- 0.534 -2.450 0.205 RESID 50 (K): -0.393 -0.326 -1.603 -0.171 -0.835 -0.377 RESID 51 (R): 0.028 -0.406 -1.462 0.825 -1.451 0.073 RESID 52 (D): -1.740 0.085 -3.210 -2.150 -1.155 -0.067 RESID 53 (V): 4.719 0.377 -4.414 -3.444 0.938 -0.496 RESID 54 (K): 3.272 0.187 -4.296 -2.796 -0.260 0.095 RESID 55 (V): 5.084 0.347 -2.933 -1.924 1.098 0.411 RESID 56 (S): 2.368 0.184 -4.724 -1.786 -0.016 0.271 RESID 57 (L): 1.032 -0.040 -3.316 -0.570 0.441 0.452 RESID 58 (F): -0.139 -0.026 -3.168 -1.899 -0.264 -0.665 RESID 59 (T): -2.299 0.113 -2.947 -0.806 -0.734 -0.086 RESID 60 (A): -0.721 -0.033 -2.671 0.112 -0.522 -0.583 RESID 61 (F): -1.551 0.180 -2.113 -2.385 -0.536 -0.401 RESID 62 (F): 3.579 -0.225 -3.120 -2.243 -0.181 0.051 RESID 63 (L): -0.791 -0.000 -3.279 -1.270 0.180 0.014 RESID 64 (A): 0.392 0.209 -2.174 -0.632 0.151 -0.095 RESID 65 (T): 0.654 -0.011 ----- 0.149 -0.705 -0.023 RESID 66 (I): 1.777 -0.124 -2.211 1.754 -0.862 -0.031 RESID 67 (M): -0.105 -0.170 -1.997 -0.876 -1.957 -0.144 RESID 68 (G): 2.687 ----- -0.391 0.466 ----- -0.158 RESID 69 (V): 5.993 0.022 ----- 1.280 -1.579 -0.130 RESID 70 (R): 0.517 -0.761 ----- 1.208 0.397 -0.090 RESID 71 (F): 3.792 0.394 ----- -0.020 2.798 0.354 RESID 72 (K): 7.192 ----- ----- -0.557 -0.508 0.099 RESID 73 (R): 0.058 ----- ----- -0.657 -1.583 -0.562 RESID 74 (S): -1.772 ----- ----- 0.858 -0.945 -0.408 RESID 75 (K): 0.717 ----- ----- -0.441 -0.543 -0.264 RESID 77 (I): -0.736 -0.520 ----- 4.443 1.102 -0.535 RESID 78 (M): 0.013 ----- ----- -8.607 1.675 -0.608 RESID 79 (P): ----- -0.228 -4.178 -2.657 0.090 ----- RESID 80 (A): 4.911 0.281 -3.376 -1.074 0.099 -0.147 RESID 81 (G): -1.103 ----- -3.451 -1.894 ----- 0.431 RESID 82 (L): -0.436 0.128 -3.720 -1.244 0.680 0.211 RESID 83 (V): -5.208 0.403 -4.254 -4.201 0.948 -0.191 RESID 84 (A): 2.759 0.038 -4.113 -1.925 0.341 -0.249 RESID 85 (G): -1.253 ----- -4.308 -1.587 ----- 0.133 RESID 86 (L): -0.966 0.499 -5.635 -2.989 0.763 -0.667 RESID 87 (S): 1.280 0.238 -3.930 -4.302 1.152 -0.443 RESID 88 (L): 1.340 0.623 -3.227 -0.529 0.075 0.587 RESID 89 (M): -1.446 0.191 -2.853 -1.510 -1.028 0.219 RESID 90 (M): -0.601 0.042 -2.682 -1.967 -0.439 -0.528 RESID 91 (I): 1.443 0.492 -3.026 -0.464 0.084 -0.394 RESID 92 (L): -1.282 0.602 -3.454 -0.546 -0.940 0.113 RESID 93 (R): -1.871 0.156 -2.645 -0.071 -0.597 -0.309 RESID 94 (L): -1.949 0.115 -2.229 -0.969 -0.398 -0.422 RESID 95 (V): 1.319 -0.359 -3.210 1.688 -0.356 0.603 RESID 96 (L): -5.121 0.023 -2.811 -1.288 -0.823 0.255 RESID 97 (L): -1.423 0.235 -2.380 -1.633 -0.439 -0.719 RESID 98 (L): -0.136 0.071 -3.443 -0.656 -0.077 -0.646 DATA CS_STAT_INFO N RMS: 2.309 ppm Count: 94 Average Difference: -0.015 +/- 2.322 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 100 Average Difference: -0.037 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 2.969 ppm Count: 81 Average Difference: 2.651 +/- 1.345 ppm DATA CS_STAT_INFO CA RMS: 1.916 ppm Count: 96 Average Difference: 0.824 +/- 1.739 ppm DATA CS_STAT_INFO CB RMS: 3.902 ppm Count: 81 Average Difference: -0.084 +/- 3.926 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 94 Average Difference: 0.137 +/- 0.329 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 120.445 0.091 RESID 2 (D): CA 55.918 55.918 54.608 1.310 RESID 2 (D): CB 37.959 37.959 40.837 -2.878 RESID 2 (D): H 7.863 7.863 8.389 -0.526 RESID 3 (L): N 121.414 121.414 123.538 -2.124 RESID 3 (L): C 176.162 176.162 175.893 0.269 RESID 3 (L): CA 57.600 57.600 54.759 2.841 RESID 3 (L): CB 41.657 41.657 42.719 -1.062 RESID 3 (L): H 8.285 8.285 8.279 0.006 RESID 4 (I): N 118.854 118.854 125.230 -6.376 RESID 4 (I): HA 3.740 3.740 4.273 -0.533 RESID 4 (I): C 175.228 175.228 175.674 -0.446 RESID 4 (I): CA 64.500 64.500 61.490 3.010 RESID 4 (I): CB 37.102 37.102 39.287 -2.185 RESID 4 (I): H 8.031 8.031 8.428 -0.397 RESID 5 (G): N 107.478 107.478 115.512 -8.034 RESID 5 (G): C 174.424 174.424 174.445 -0.021 RESID 5 (G): CA 47.059 47.059 45.371 1.688 RESID 5 (G): H 8.148 8.148 8.630 -0.482 RESID 6 (F): N 122.774 122.774 123.014 -0.240 RESID 6 (F): HA 4.480 4.480 4.251 0.229 RESID 6 (F): C 175.113 175.113 177.026 -1.913 RESID 6 (F): CA 60.017 60.017 60.031 -0.014 RESID 6 (F): CB 38.774 38.774 39.267 -0.493 RESID 6 (F): H 8.194 8.194 8.563 -0.369 RESID 7 (G): N 107.938 107.938 107.091 0.847 RESID 7 (G): C 171.838 171.838 175.905 -4.067 RESID 7 (G): CA 47.100 47.100 47.479 -0.379 RESID 7 (G): H 8.697 8.697 8.591 0.106 RESID 8 (Y): N 121.785 121.785 123.219 -1.434 RESID 8 (Y): HA 4.150 4.150 4.101 0.049 RESID 8 (Y): C 174.180 174.180 177.592 -3.412 RESID 8 (Y): CA 61.300 61.300 60.932 0.368 RESID 8 (Y): CB 37.959 37.959 38.259 -0.300 RESID 8 (Y): H 8.710 8.710 8.335 0.375 RESID 9 (A): N 120.233 120.233 120.335 -0.102 RESID 9 (A): HA 3.950 3.950 3.955 -0.005 RESID 9 (A): C 178.059 178.059 179.104 -1.045 RESID 9 (A): CA 54.872 54.872 55.147 -0.275 RESID 9 (A): CB 17.562 17.562 17.452 0.110 RESID 9 (A): H 7.843 7.843 8.210 -0.367 RESID 10 (A): N 121.797 121.797 121.148 0.649 RESID 10 (A): HA 3.950 3.950 4.081 -0.131 RESID 10 (A): C 176.191 176.191 179.388 -3.197 RESID 10 (A): CA 54.600 54.600 54.459 0.141 RESID 10 (A): CB 17.562 17.562 18.112 -0.550 RESID 10 (A): H 8.212 8.212 7.684 0.528 RESID 11 (L): N 119.442 119.442 120.595 -1.153 RESID 11 (L): HA 3.937 3.937 4.068 -0.131 RESID 11 (L): C 176.694 176.694 178.487 -1.793 RESID 11 (L): CA 57.800 57.800 58.124 -0.324 RESID 11 (L): CB 41.222 41.222 42.051 -0.829 RESID 11 (L): H 8.065 8.065 7.865 0.200 RESID 12 (V): N 118.323 118.323 119.078 -0.755 RESID 12 (V): HA 3.640 3.640 3.617 0.023 RESID 12 (V): C 176.536 176.536 178.305 -1.769 RESID 12 (V): CA 65.400 65.400 66.381 -0.981 RESID 12 (V): CB 31.135 31.135 30.329 0.806 RESID 12 (V): H 8.051 8.051 8.506 -0.455 RESID 13 (T): N 118.298 118.298 116.996 1.302 RESID 13 (T): HA 4.660 4.660 3.996 0.664 RESID 13 (T): C 173.734 173.734 176.650 -2.916 RESID 13 (T): CA 66.300 66.300 66.756 -0.456 RESID 13 (T): CB 67.775 67.775 68.502 -0.727 RESID 13 (T): H 7.944 7.944 8.150 -0.206 RESID 14 (F): N 121.328 121.328 121.430 -0.102 RESID 14 (F): HA 4.340 4.340 4.103 0.237 RESID 14 (F): C 174.783 174.783 177.632 -2.849 RESID 14 (F): CA 60.500 60.500 61.741 -1.241 RESID 14 (F): CB 38.626 38.626 38.660 -0.034 RESID 14 (F): H 8.567 8.567 8.445 0.122 RESID 15 (G): N 106.871 106.871 106.443 0.428 RESID 15 (G): C 172.858 172.858 176.320 -3.462 RESID 15 (G): CA 46.900 46.900 47.338 -0.438 RESID 15 (G): H 8.475 8.475 8.611 -0.136 RESID 16 (S): N 116.214 116.214 118.674 -2.460 RESID 16 (S): HA 4.280 4.280 4.021 0.259 RESID 16 (S): CA 60.300 60.300 61.598 -1.298 RESID 16 (S): CB 62.879 62.879 63.217 -0.337 RESID 16 (S): H 7.963 7.963 8.253 -0.290 RESID 17 (I): N 121.024 121.024 121.397 -0.373 RESID 17 (I): HA 3.946 3.946 3.746 0.200 RESID 17 (I): C 173.935 173.935 178.438 -4.503 RESID 17 (I): CA 63.100 63.100 64.550 -1.450 RESID 17 (I): CB 38.107 38.107 37.836 0.272 RESID 17 (I): H 7.676 7.676 8.333 -0.657 RESID 18 (F): N 117.142 117.142 120.556 -3.414 RESID 18 (F): HA 4.430 4.430 4.159 0.271 RESID 18 (F): C 173.504 173.504 177.191 -3.687 RESID 18 (F): CA 58.500 58.500 61.041 -2.541 RESID 18 (F): CB 38.774 38.774 38.806 -0.032 RESID 18 (F): H 7.703 7.703 8.609 -0.906 RESID 19 (G): N 107.303 107.303 104.253 3.050 RESID 19 (G): C 171.593 171.593 173.809 -2.216 RESID 19 (G): CA 45.600 45.600 44.873 0.727 RESID 19 (G): H 7.722 7.722 7.643 0.079 RESID 20 (Y): N 119.862 119.862 120.697 -0.835 RESID 20 (Y): HA 4.392 4.392 4.086 0.306 RESID 20 (Y): C 173.174 173.174 173.911 -0.737 RESID 20 (Y): CA 58.500 58.500 58.855 -0.355 RESID 20 (Y): CB 38.404 38.404 37.633 0.771 RESID 20 (Y): H 7.880 7.880 7.887 -0.007 RESID 21 (K): N 122.335 122.335 126.701 -4.366 RESID 21 (K): HA 4.390 4.390 4.482 -0.092 RESID 21 (K): C 173.547 173.547 175.789 -2.242 RESID 21 (K): CA 55.800 55.800 55.229 0.571 RESID 21 (K): CB 32.396 32.396 32.590 -0.194 RESID 21 (K): H 7.934 7.934 7.980 -0.046 RESID 22 (R): N 120.612 120.612 123.387 -2.775 RESID 22 (R): C 173.547 173.547 174.755 -1.208 RESID 22 (R): CA 55.834 55.834 56.694 -0.860 RESID 22 (R): CB 30.101 30.101 29.963 0.138 RESID 22 (R): H 7.905 7.905 8.567 -0.662 RESID 23 (R): N 121.748 121.748 122.058 -0.310 RESID 23 (R): HA 4.310 4.310 4.373 -0.063 RESID 23 (R): C 173.863 173.863 175.249 -1.386 RESID 23 (R): CA 55.800 55.800 55.720 0.080 RESID 23 (R): CB 30.245 30.245 32.258 -2.013 RESID 23 (R): H 8.175 8.175 8.249 -0.074 RESID 24 (G): N 109.528 109.528 108.990 0.538 RESID 24 (G): C 171.752 171.752 173.394 -1.642 RESID 24 (G): CA 44.900 44.900 45.231 -0.331 RESID 24 (G): H 8.264 8.264 8.908 -0.644 RESID 25 (G): N 108.563 108.563 107.656 0.907 RESID 25 (G): C 171.701 171.701 174.696 -2.995 RESID 25 (G): CA 44.600 44.600 45.487 -0.887 RESID 25 (G): H 8.208 8.208 9.389 -1.181 RESID 26 (V): N 121.164 121.164 122.147 -0.983 RESID 26 (V): HA 4.010 4.010 4.112 -0.102 RESID 26 (V): C 175.888 175.888 174.306 1.582 RESID 26 (V): CA 63.900 63.900 61.882 2.018 RESID 26 (V): CB 30.690 30.690 31.663 -0.973 RESID 26 (V): H 8.485 8.485 8.204 0.281 RESID 27 (P): C 177.660 177.660 175.658 2.002 RESID 27 (P): CA 61.847 61.847 63.201 -1.354 RESID 28 (S): N 116.023 116.023 115.217 0.806 RESID 28 (S): HA 4.280 4.280 4.377 -0.097 RESID 28 (S): CA 61.100 61.100 58.979 2.121 RESID 28 (S): H 7.948 7.948 8.315 -0.367 RESID 29 (L): N 124.029 124.029 125.177 -1.148 RESID 29 (L): HA 4.170 4.170 4.034 0.136 RESID 29 (L): C 176.132 176.132 178.251 -2.119 RESID 29 (L): CA 57.500 57.500 58.426 -0.926 RESID 29 (L): CB 42.038 42.038 41.938 0.100 RESID 29 (L): H 8.201 8.201 8.229 -0.028 RESID 30 (I): N 117.098 117.098 118.429 -1.331 RESID 30 (I): HA 4.370 4.370 3.681 0.689 RESID 30 (I): C 176.478 176.478 177.588 -1.110 RESID 30 (I): CA 63.079 63.079 64.472 -1.393 RESID 30 (I): CB 36.973 36.973 36.935 0.038 RESID 30 (I): H 7.662 7.662 7.549 0.113 RESID 31 (A): N 122.447 122.447 120.893 1.554 RESID 31 (A): HA 4.034 4.034 4.114 -0.080 RESID 31 (A): C 177.067 177.067 179.801 -2.734 RESID 31 (A): CA 55.962 55.962 55.428 0.534 RESID 31 (A): CB 17.856 17.856 17.890 -0.034 RESID 31 (A): H 8.096 8.096 7.923 0.173 RESID 32 (G): N 104.056 104.056 106.770 -2.714 RESID 32 (G): C 174.251 174.251 176.476 -2.225 RESID 32 (G): CA 46.500 46.500 46.892 -0.392 RESID 32 (G): H 8.123 8.123 7.926 0.197 RESID 33 (L): N 123.250 123.250 123.188 0.062 RESID 33 (L): HA 3.857 3.857 4.231 -0.374 RESID 33 (L): C 176.033 176.033 178.499 -2.466 RESID 33 (L): CA 56.668 56.668 57.732 -1.064 RESID 33 (L): CB 41.721 41.721 41.822 -0.101 RESID 33 (L): H 7.914 7.914 8.064 -0.150 RESID 34 (F): N 119.757 119.757 120.296 -0.539 RESID 34 (F): HA 4.200 4.200 4.173 0.027 RESID 34 (F): C 174.374 174.374 177.658 -3.284 RESID 34 (F): CA 59.876 59.876 62.911 -3.035 RESID 34 (F): CB 38.834 38.834 39.453 -0.619 RESID 34 (F): H 8.287 8.287 8.728 -0.441 RESID 35 (V): N 117.791 117.791 119.231 -1.440 RESID 35 (V): HA 3.610 3.610 3.774 -0.164 RESID 35 (V): C 176.205 176.205 177.770 -1.565 RESID 35 (V): CA 64.559 64.559 66.616 -2.057 RESID 35 (V): CB 31.432 31.432 31.865 -0.433 RESID 35 (V): H 8.235 8.235 8.570 -0.335 RESID 36 (G): N 108.551 108.551 107.477 1.074 RESID 36 (G): C 173.749 173.749 175.678 -1.929 RESID 36 (G): CA 46.083 46.083 47.606 -1.523 RESID 36 (G): H 8.178 8.178 8.249 -0.071 RESID 37 (C): N 121.173 121.173 121.513 -0.340 RESID 37 (C): HA 4.180 4.180 4.184 -0.004 RESID 37 (C): C 173.710 173.710 176.778 -3.068 RESID 37 (C): CA 63.000 63.000 64.497 -1.497 RESID 37 (C): CB 60.283 60.283 27.805 32.478 RESID 37 (C): H 8.253 8.253 7.992 0.261 RESID 38 (L): N 120.283 120.283 121.290 -1.007 RESID 38 (L): HA 4.060 4.060 3.754 0.306 RESID 38 (L): C 176.679 176.679 178.008 -1.329 RESID 38 (L): CA 56.027 56.027 58.303 -2.276 RESID 38 (L): CB 41.464 41.464 41.996 -0.532 RESID 38 (L): H 7.965 7.965 8.147 -0.182 RESID 39 (A): N 122.249 122.249 119.611 2.638 RESID 39 (A): HA 4.142 4.142 4.000 0.142 RESID 39 (A): C 177.915 177.915 179.723 -1.808 RESID 39 (A): CA 53.717 53.717 55.368 -1.651 RESID 39 (A): CB 17.985 17.985 18.020 -0.035 RESID 39 (A): H 8.066 8.066 8.411 -0.345 RESID 40 (G): N 107.377 107.377 107.288 0.089 RESID 40 (G): C 172.527 172.527 176.123 -3.596 RESID 40 (G): CA 45.450 45.450 47.225 -1.775 RESID 40 (G): H 8.172 8.172 8.369 -0.197 RESID 41 (Y): N 122.409 122.409 123.123 -0.714 RESID 41 (Y): HA 3.799 3.799 4.038 -0.239 RESID 41 (Y): C 174.208 174.208 178.613 -4.405 RESID 41 (Y): CA 59.245 59.245 61.743 -2.498 RESID 41 (Y): CB 37.936 37.936 37.945 -0.009 RESID 41 (Y): H 7.800 7.800 8.387 -0.587 RESID 42 (G): N 106.935 106.935 106.244 0.691 RESID 42 (G): C 172.642 172.642 175.742 -3.100 RESID 42 (G): CA 46.265 46.265 47.055 -0.790 RESID 42 (G): H 8.199 8.199 8.272 -0.073 RESID 43 (A): N 123.018 123.018 124.876 -1.858 RESID 43 (A): HA 4.150 4.150 4.111 0.039 RESID 43 (A): C 176.398 176.398 178.919 -2.521 RESID 43 (A): CA 52.883 52.883 54.551 -1.668 RESID 43 (A): CB 18.241 18.241 18.259 -0.017 RESID 43 (A): H 7.758 7.758 8.302 -0.544 RESID 44 (Y): N 119.664 119.664 118.658 1.006 RESID 44 (Y): HA 4.318 4.318 4.278 0.040 RESID 44 (Y): C 174.180 174.180 177.653 -3.473 RESID 44 (Y): CA 58.593 58.593 61.347 -2.754 RESID 44 (Y): CB 38.192 38.192 38.897 -0.705 RESID 44 (Y): H 7.920 7.920 7.945 -0.025 RESID 45 (R): N 119.516 119.516 117.543 1.973 RESID 45 (R): HA 3.930 3.930 4.376 -0.446 RESID 45 (R): C 174.423 174.423 176.679 -2.256 RESID 45 (R): CA 56.027 56.027 57.394 -1.367 RESID 45 (R): CB 30.173 30.173 31.271 -1.099 RESID 45 (R): H 7.956 7.956 8.200 -0.244 RESID 46 (V): N 116.437 116.437 115.896 0.541 RESID 46 (V): HA 4.060 4.060 4.503 -0.443 RESID 46 (V): C 173.806 173.806 174.933 -1.127 RESID 46 (V): CA 62.300 62.300 59.909 2.391 RESID 46 (V): CB 31.521 31.521 33.181 -1.660 RESID 46 (V): H 7.489 7.489 8.045 -0.556 RESID 47 (S): N 117.185 117.185 112.237 4.948 RESID 47 (S): HA 4.401 4.401 4.459 -0.058 RESID 47 (S): C 172.074 172.074 174.220 -2.146 RESID 47 (S): CA 58.133 58.133 59.718 -1.585 RESID 47 (S): CB 63.468 63.468 63.907 -0.439 RESID 47 (S): H 7.728 7.728 8.177 -0.449 RESID 48 (N): N 121.049 121.049 119.299 1.750 RESID 48 (N): HA 4.590 4.590 4.400 0.190 RESID 48 (N): CA 53.600 53.600 55.491 -1.891 RESID 48 (N): CB 38.641 38.641 38.107 0.534 RESID 48 (N): H 8.228 8.228 8.430 -0.202 RESID 49 (D): N 120.276 120.276 121.370 -1.094 RESID 49 (D): HA 4.530 4.530 4.700 -0.170 RESID 49 (D): CA 54.202 54.202 54.582 -0.380 RESID 49 (D): CB 40.374 40.374 41.152 -0.778 RESID 49 (D): H 8.192 8.192 8.262 -0.070 RESID 50 (K): N 120.660 120.660 120.610 0.050 RESID 50 (K): HA 4.200 4.200 4.339 -0.139 RESID 50 (K): C 173.474 173.474 174.783 -1.309 RESID 50 (K): CA 56.300 56.300 55.956 0.344 RESID 50 (K): CB 32.034 32.034 34.986 -2.952 RESID 50 (K): H 8.003 8.003 7.997 0.006 RESID 51 (R): N 121.278 121.278 121.130 0.148 RESID 51 (R): HA 4.200 4.200 4.375 -0.175 RESID 51 (R): C 173.303 173.303 175.024 -1.721 RESID 51 (R): CA 56.283 56.283 55.848 0.435 RESID 51 (R): CB 30.238 30.238 31.068 -0.830 RESID 51 (R): H 8.091 8.091 8.199 -0.108 RESID 52 (D): N 121.185 121.185 119.913 1.272 RESID 52 (D): HA 4.615 4.615 4.900 -0.285 RESID 52 (D): C 173.777 173.777 175.542 -1.765 RESID 52 (D): CA 53.979 53.979 53.804 0.175 RESID 52 (D): CB 40.245 40.245 41.026 -0.781 RESID 52 (D): H 8.261 8.261 8.380 -0.119 RESID 53 (V): N 121.902 121.902 119.328 2.574 RESID 53 (V): HA 3.950 3.950 4.176 -0.226 RESID 53 (V): C 173.279 173.279 177.132 -3.853 RESID 53 (V): CA 63.176 63.176 63.063 0.113 RESID 53 (V): CB 32.099 32.099 33.236 -1.137 RESID 53 (V): H 7.997 7.997 7.639 0.358 RESID 54 (K): N 123.522 123.522 121.309 2.213 RESID 54 (K): HA 4.260 4.260 4.210 0.050 RESID 54 (K): C 174.481 174.481 178.364 -3.883 RESID 54 (K): CA 56.347 56.347 59.449 -3.102 RESID 54 (K): CB 32.099 32.099 31.935 0.164 RESID 54 (K): H 8.054 8.054 8.407 -0.353 RESID 55 (V): N 120.647 120.647 116.824 3.823 RESID 55 (V): HA 3.947 3.947 3.561 0.386 RESID 55 (V): C 174.955 174.955 177.831 -2.876 RESID 55 (V): CA 64.600 64.600 65.536 -0.936 RESID 55 (V): CB 31.877 31.877 30.829 1.048 RESID 55 (V): H 8.225 8.225 7.996 0.229 RESID 56 (S): N 117.785 117.785 115.721 2.064 RESID 56 (S): HA 4.390 4.390 4.084 0.306 RESID 56 (S): C 172.300 172.300 176.715 -4.415 RESID 56 (S): CA 60.000 60.000 62.034 -2.034 RESID 56 (S): CB 62.879 62.879 63.112 -0.233 RESID 56 (S): H 8.260 8.260 7.738 0.522 RESID 57 (L): N 123.318 123.318 121.421 1.897 RESID 57 (L): HA 4.090 4.090 4.114 -0.024 RESID 57 (L): C 175.932 175.932 178.660 -2.728 RESID 57 (L): CA 57.502 57.502 58.089 -0.587 RESID 57 (L): CB 41.721 41.721 42.121 -0.400 RESID 57 (L): H 8.091 8.091 7.963 0.128 RESID 58 (F): N 118.020 118.020 118.623 -0.603 RESID 58 (F): HA 4.330 4.330 4.263 0.067 RESID 58 (F): C 174.912 174.912 177.875 -2.963 RESID 58 (F): CA 60.600 60.600 61.770 -1.169 RESID 58 (F): CB 38.552 38.552 39.055 -0.503 RESID 58 (F): H 8.066 8.066 7.743 0.323 RESID 59 (T): N 115.324 115.324 116.567 -1.243 RESID 59 (T): HA 4.310 4.310 4.130 0.180 RESID 59 (T): C 173.380 173.380 176.405 -3.025 RESID 59 (T): CA 66.313 66.313 67.363 -1.050 RESID 59 (T): CB 67.700 67.700 68.908 -1.208 RESID 59 (T): H 8.287 8.287 8.336 -0.049 RESID 60 (A): N 123.621 123.621 124.443 -0.822 RESID 60 (A): HA 4.280 4.280 4.140 0.140 RESID 60 (A): C 176.978 176.978 179.152 -2.174 RESID 60 (A): CA 55.100 55.100 55.361 -0.261 RESID 60 (A): CB 17.728 17.728 18.088 -0.360 RESID 60 (A): H 7.983 7.983 8.299 -0.316 RESID 61 (F): N 118.520 118.520 119.811 -1.291 RESID 61 (F): HA 4.260 4.260 4.101 0.159 RESID 61 (F): C 175.369 175.369 177.312 -1.943 RESID 61 (F): CA 60.179 60.179 61.592 -1.413 RESID 61 (F): CB 38.706 38.706 38.975 -0.269 RESID 61 (F): H 8.007 8.007 8.307 -0.300 RESID 62 (F): N 122.314 122.314 119.378 2.936 RESID 62 (F): HA 4.000 4.000 4.353 -0.353 RESID 62 (F): C 174.697 174.697 177.653 -2.956 RESID 62 (F): CA 60.517 60.517 60.738 -0.221 RESID 62 (F): CB 38.770 38.770 39.092 -0.322 RESID 62 (F): H 8.546 8.546 8.272 0.274 RESID 63 (L): N 119.399 119.399 121.473 -2.074 RESID 63 (L): HA 3.870 3.870 3.829 0.041 RESID 63 (L): C 175.774 175.774 178.521 -2.747 RESID 63 (L): CA 56.925 56.925 57.598 -0.673 RESID 63 (L): CB 41.207 41.207 40.719 0.488 RESID 63 (L): H 8.396 8.396 8.480 -0.084 RESID 64 (A): N 120.221 120.221 120.992 -0.771 RESID 64 (A): HA 3.960 3.960 3.840 0.120 RESID 64 (A): C 177.267 177.267 179.513 -2.246 RESID 64 (A): CA 54.600 54.600 55.298 -0.698 RESID 64 (A): CB 17.784 17.784 18.008 -0.224 RESID 64 (A): H 8.025 8.025 8.397 -0.372 RESID 65 (T): N 113.648 113.648 114.140 -0.492 RESID 65 (T): HA 3.980 3.980 3.997 -0.017 RESID 65 (T): CA 66.291 66.291 66.228 0.063 RESID 65 (T): CB 67.914 67.914 68.563 -0.649 RESID 65 (T): H 7.717 7.717 8.018 -0.301 RESID 66 (I): N 120.291 120.291 119.494 0.797 RESID 66 (I): HA 3.740 3.740 3.701 0.039 RESID 66 (I): C 174.951 174.951 176.957 -2.006 RESID 66 (I): CA 64.880 64.880 63.610 1.270 RESID 66 (I): CB 37.166 37.166 37.855 -0.689 RESID 66 (I): H 7.738 7.738 7.730 0.008 RESID 67 (M): N 117.618 117.618 118.353 -0.735 RESID 67 (M): HA 4.220 4.220 4.215 0.005 RESID 67 (M): C 175.142 175.142 177.278 -2.136 RESID 67 (M): CA 56.723 56.723 58.169 -1.446 RESID 67 (M): CB 31.951 31.951 33.364 -1.413 RESID 67 (M): H 7.823 7.823 8.057 -0.234 RESID 68 (G): N 107.110 107.110 104.683 2.427 RESID 68 (G): C 172.260 172.260 172.910 -0.650 RESID 68 (G): CA 45.800 45.800 45.172 0.628 RESID 68 (G): H 7.937 7.937 8.384 -0.447 RESID 69 (V): N 120.431 120.431 115.282 5.149 RESID 69 (V): HA 4.220 4.220 4.505 -0.285 RESID 69 (V): CA 63.900 63.900 59.937 3.963 RESID 69 (V): CB 31.506 31.506 34.297 -2.791 RESID 69 (V): H 7.697 7.697 7.708 -0.011 RESID 70 (R): N 121.420 121.420 121.828 -0.408 RESID 70 (R): HA 3.810 3.810 4.013 -0.203 RESID 70 (R): CA 56.400 56.400 57.808 -1.408 RESID 70 (R): CB 30.097 30.097 29.934 0.163 RESID 70 (R): H 7.889 7.889 8.221 -0.332 RESID 71 (F): N 119.949 119.949 120.321 -0.372 RESID 71 (F): HA 4.510 4.510 4.248 0.262 RESID 71 (F): CA 58.600 58.600 59.289 -0.689 RESID 71 (F): CB 39.145 39.145 39.552 -0.407 RESID 71 (F): H 8.101 8.101 8.069 0.032 RESID 72 (K): N 122.193 122.193 122.007 0.186 RESID 72 (K): CA 56.800 56.800 55.433 1.367 RESID 72 (K): CB 32.322 32.322 34.274 -1.952 RESID 72 (K): H 8.090 8.090 7.995 0.095 RESID 73 (R): N 119.650 119.650 123.006 -3.356 RESID 73 (R): CA 56.089 56.089 56.662 -0.573 RESID 73 (R): CB 30.171 30.171 30.470 -0.299 RESID 73 (R): H 8.052 8.052 8.529 -0.477 RESID 74 (S): N 115.734 115.734 117.723 -1.989 RESID 74 (S): CA 58.355 58.355 57.887 0.468 RESID 74 (S): CB 63.404 63.404 64.214 -0.810 RESID 74 (S): H 7.912 7.912 8.327 -0.415 RESID 75 (K): N 122.370 122.370 120.352 2.018 RESID 75 (K): CA 56.135 56.135 55.930 0.205 RESID 75 (K): CB 32.175 32.175 33.775 -1.600 RESID 75 (K): H 8.067 8.067 8.562 -0.495 RESID 77 (I): N 119.592 119.592 122.905 -3.313 RESID 77 (I): HA 3.810 3.810 4.015 -0.205 RESID 77 (I): CA 64.900 64.900 61.686 3.214 RESID 77 (I): CB 39.145 39.145 36.926 2.219 RESID 77 (I): H 7.837 7.837 8.261 -0.424 RESID 78 (M): N 121.645 121.645 123.832 -2.187 RESID 78 (M): CA 52.982 52.982 53.778 -0.796 RESID 78 (M): CB 32.173 32.173 36.285 -4.112 RESID 78 (M): H 7.950 7.950 8.027 -0.077 RESID 79 (P): HA 4.140 4.140 4.693 -0.553 RESID 79 (P): C 173.921 173.921 175.989 -2.068 RESID 79 (P): CA 62.800 62.800 62.938 -0.139 RESID 79 (P): CB 31.136 31.136 29.557 1.579 RESID 80 (A): N 124.431 124.431 124.096 0.335 RESID 80 (A): HA 4.400 4.400 4.139 0.261 RESID 80 (A): C 176.234 176.234 179.158 -2.924 RESID 80 (A): CA 53.300 53.300 54.974 -1.674 RESID 80 (A): CB 18.498 18.498 19.001 -0.503 RESID 80 (A): H 8.320 8.320 8.290 0.030 RESID 81 (G): N 106.834 106.834 108.053 -1.219 RESID 81 (G): C 172.398 172.398 175.788 -3.390 RESID 81 (G): CA 45.600 45.600 47.472 -1.872 RESID 81 (G): H 8.458 8.458 8.587 -0.129 RESID 82 (L): N 121.043 121.043 121.354 -0.311 RESID 82 (L): HA 4.200 4.200 3.953 0.247 RESID 82 (L): C 174.783 174.783 178.713 -3.930 RESID 82 (L): CA 56.300 56.300 57.820 -1.520 RESID 82 (L): CB 42.106 42.106 42.114 -0.008 RESID 82 (L): H 7.687 7.687 7.764 -0.077 RESID 83 (V): N 114.737 114.737 117.965 -3.228 RESID 83 (V): HA 3.980 3.980 3.518 0.462 RESID 83 (V): C 173.634 173.634 177.795 -4.161 RESID 83 (V): CA 62.400 62.400 66.144 -3.744 RESID 83 (V): CB 31.585 31.585 31.216 0.369 RESID 83 (V): H 7.602 7.602 7.828 -0.226 RESID 84 (A): N 124.320 124.320 121.449 2.871 RESID 84 (A): HA 4.150 4.150 4.096 0.054 RESID 84 (A): C 175.746 175.746 179.731 -3.985 RESID 84 (A): CA 53.300 53.300 55.227 -1.927 RESID 84 (A): CB 18.241 18.241 18.060 0.181 RESID 84 (A): H 7.891 7.891 8.174 -0.283 RESID 85 (G): N 106.807 106.807 108.201 -1.394 RESID 85 (G): C 171.752 171.752 175.671 -3.919 RESID 85 (G): CA 45.249 45.249 46.707 -1.458 RESID 85 (G): H 8.204 8.204 8.290 -0.086 RESID 86 (L): N 121.266 121.266 122.673 -1.407 RESID 86 (L): HA 4.380 4.380 3.959 0.421 RESID 86 (L): C 173.702 173.702 178.636 -4.934 RESID 86 (L): CA 55.000 55.000 57.856 -2.856 RESID 86 (L): CB 42.298 42.298 41.679 0.619 RESID 86 (L): H 7.718 7.718 8.163 -0.445 RESID 87 (S): N 115.658 115.658 114.933 0.725 RESID 87 (S): HA 4.370 4.370 4.134 0.236 RESID 87 (S): C 172.479 172.479 176.720 -4.241 RESID 87 (S): CA 57.200 57.200 61.906 -4.706 RESID 87 (S): CB 64.174 64.174 63.164 1.010 RESID 87 (S): H 7.659 7.659 8.026 -0.367 RESID 88 (L): N 123.720 123.720 122.518 1.202 RESID 88 (L): HA 4.600 4.600 3.992 0.608 RESID 88 (L): C 175.932 175.932 179.102 -3.170 RESID 88 (L): CA 57.600 57.600 57.900 -0.300 RESID 88 (L): CB 41.400 41.400 41.270 0.130 RESID 88 (L): H 8.733 8.733 8.169 0.564 RESID 89 (M): N 116.684 116.684 118.681 -1.997 RESID 89 (M): HA 4.280 4.280 4.083 0.197 RESID 89 (M): C 175.789 175.789 178.613 -2.824 RESID 89 (M): CA 56.915 56.915 58.368 -1.453 RESID 89 (M): CB 31.007 31.007 32.354 -1.347 RESID 89 (M): H 8.342 8.342 8.303 0.039 RESID 90 (M): N 119.182 119.182 119.699 -0.517 RESID 90 (M): HA 4.110 4.110 4.016 0.094 RESID 90 (M): C 175.588 175.588 178.672 -3.084 RESID 90 (M): CA 57.951 57.951 59.672 -1.720 RESID 90 (M): CB 32.226 32.226 32.454 -0.228 RESID 90 (M): H 7.720 7.720 7.963 -0.243 RESID 91 (I): N 119.077 119.077 119.798 -0.721 RESID 91 (I): HA 4.110 4.110 3.703 0.407 RESID 91 (I): C 174.634 174.634 178.385 -3.751 RESID 91 (I): CA 64.100 64.100 64.388 -0.288 RESID 91 (I): CB 37.143 37.143 36.588 0.555 RESID 91 (I): H 7.662 7.662 8.298 -0.636 RESID 92 (L): N 119.646 119.646 119.770 -0.124 RESID 92 (L): HA 4.530 4.530 3.981 0.549 RESID 92 (L): C 175.430 175.430 179.546 -4.116 RESID 92 (L): CA 57.800 57.800 57.851 -0.051 RESID 92 (L): CB 40.758 40.758 40.779 -0.021 RESID 92 (L): H 8.142 8.142 8.229 -0.087 RESID 93 (R): N 116.394 116.394 119.230 -2.836 RESID 93 (R): HA 4.140 4.140 4.121 0.019 RESID 93 (R): C 175.961 175.961 178.760 -2.799 RESID 93 (R): CA 59.100 59.100 58.678 0.421 RESID 93 (R): CB 29.404 29.404 29.844 -0.440 RESID 93 (R): H 7.893 7.893 7.943 -0.050 RESID 94 (L): N 119.114 119.114 120.952 -1.838 RESID 94 (L): HA 4.110 4.110 3.996 0.114 RESID 94 (L): C 175.889 175.889 179.147 -3.258 RESID 94 (L): CA 57.300 57.300 58.677 -1.377 RESID 94 (L): CB 41.296 41.296 41.766 -0.470 RESID 94 (L): H 7.622 7.622 8.056 -0.434 RESID 95 (V): N 117.704 117.704 118.963 -1.259 RESID 95 (V): HA 3.530 3.530 3.615 -0.085 RESID 95 (V): C 175.042 175.042 178.217 -3.175 RESID 95 (V): CA 66.419 66.419 66.165 0.254 RESID 95 (V): CB 31.357 31.357 31.198 0.159 RESID 95 (V): H 8.026 8.026 7.553 0.473 RESID 96 (L): N 117.185 117.185 119.203 -2.018 RESID 96 (L): HA 3.980 3.980 3.925 0.055 RESID 96 (L): C 176.579 176.579 178.658 -2.079 RESID 96 (L): CA 56.800 56.800 57.816 -1.016 RESID 96 (L): CB 40.951 40.951 41.730 -0.779 RESID 96 (L): H 7.893 7.893 7.727 0.166 RESID 97 (L): N 118.471 118.471 120.215 -1.744 RESID 97 (L): HA 4.180 4.180 3.949 0.231 RESID 97 (L): C 175.802 175.802 178.442 -2.640 RESID 97 (L): CA 56.300 56.300 57.661 -1.361 RESID 97 (L): CB 41.592 41.592 42.194 -0.603 RESID 97 (L): H 7.545 7.545 7.766 -0.221 RESID 98 (L): N 118.162 118.162 119.017 -0.855 RESID 98 (L): HA 4.230 4.230 4.026 0.204 RESID 98 (L): C 174.174 174.174 177.945 -3.771 RESID 98 (L): CA 56.283 56.283 56.676 -0.393 RESID 98 (L): CB 42.362 42.362 42.519 -0.157 RESID 98 (L): H 7.688 7.688 8.090 -0.402 N HA C CA CB H RESID 3 (L): -2.124 ----- 0.269 2.841 -1.062 0.006 RESID 4 (I): -6.376 -0.533 -0.446 3.010 -2.185 -0.397 RESID 5 (G): -8.034 ----- -0.021 1.688 ----- -0.482 RESID 6 (F): -0.240 0.229 -1.913 -0.014 -0.493 -0.369 RESID 7 (G): 0.847 ----- -4.067 -0.379 ----- 0.106 RESID 8 (Y): -1.434 0.049 -3.412 0.368 -0.300 0.375 RESID 9 (A): -0.102 -0.005 -1.045 -0.275 0.110 -0.367 RESID 10 (A): 0.649 -0.131 -3.197 0.141 -0.550 0.528 RESID 11 (L): -1.153 -0.131 -1.793 -0.324 -0.829 0.200 RESID 12 (V): -0.755 0.023 -1.769 -0.981 0.806 -0.455 RESID 13 (T): 1.302 0.664 -2.916 -0.456 -0.727 -0.206 RESID 14 (F): -0.102 0.237 -2.849 -1.241 -0.034 0.122 RESID 15 (G): 0.428 ----- -3.462 -0.438 ----- -0.136 RESID 16 (S): -2.460 0.259 ----- -1.298 -0.337 -0.290 RESID 17 (I): -0.373 0.200 -4.503 -1.450 0.272 -0.657 RESID 18 (F): -3.414 0.271 -3.687 -2.541 -0.032 -0.906 RESID 19 (G): 3.050 ----- -2.216 0.727 ----- 0.079 RESID 20 (Y): -0.835 0.306 -0.737 -0.355 0.771 -0.007 RESID 21 (K): -4.366 -0.092 -2.242 0.571 -0.194 -0.046 RESID 22 (R): -2.775 ----- -1.208 -0.860 0.138 -0.662 RESID 23 (R): -0.310 -0.063 -1.386 0.080 -2.013 -0.074 RESID 24 (G): 0.538 ----- -1.642 -0.331 ----- -0.644 RESID 25 (G): 0.907 ----- -2.995 -0.887 ----- -1.181 RESID 26 (V): -0.983 -0.102 1.582 2.018 -0.973 0.281 RESID 27 (P): ----- ----- 2.002 -1.354 ----- ----- RESID 28 (S): 0.806 -0.097 ----- 2.121 ----- -0.367 RESID 29 (L): -1.148 0.136 -2.119 -0.926 0.100 -0.028 RESID 30 (I): -1.331 0.689 -1.110 -1.393 0.038 0.113 RESID 31 (A): 1.554 -0.080 -2.734 0.534 -0.034 0.173 RESID 32 (G): -2.714 ----- -2.225 -0.392 ----- 0.197 RESID 33 (L): 0.062 -0.374 -2.466 -1.064 -0.101 -0.150 RESID 34 (F): -0.539 0.027 -3.284 -3.035 -0.619 -0.441 RESID 35 (V): -1.440 -0.164 -1.565 -2.057 -0.433 -0.335 RESID 36 (G): 1.074 ----- -1.929 -1.523 ----- -0.071 RESID 37 (C): -0.340 -0.004 -3.068 -1.497 32.478 0.261 RESID 38 (L): -1.007 0.306 -1.329 -2.276 -0.532 -0.182 RESID 39 (A): 2.638 0.142 -1.808 -1.651 -0.035 -0.345 RESID 40 (G): 0.089 ----- -3.596 -1.775 ----- -0.197 RESID 41 (Y): -0.714 -0.239 -4.405 -2.498 -0.009 -0.587 RESID 42 (G): 0.691 ----- -3.100 -0.790 ----- -0.073 RESID 43 (A): -1.858 0.039 -2.521 -1.668 -0.017 -0.544 RESID 44 (Y): 1.006 0.040 -3.473 -2.754 -0.705 -0.025 RESID 45 (R): 1.973 -0.446 -2.256 -1.367 -1.099 -0.244 RESID 46 (V): 0.541 -0.443 -1.127 2.391 -1.660 -0.556 RESID 47 (S): 4.948 -0.058 -2.146 -1.585 -0.439 -0.449 RESID 48 (N): 1.750 0.190 ----- -1.891 0.534 -0.202 RESID 49 (D): -1.094 -0.170 ----- -0.380 -0.778 -0.070 RESID 50 (K): 0.050 -0.139 -1.309 0.344 -2.952 0.006 RESID 51 (R): 0.148 -0.175 -1.721 0.435 -0.830 -0.108 RESID 52 (D): 1.272 -0.285 -1.765 0.175 -0.781 -0.119 RESID 53 (V): 2.574 -0.226 -3.853 0.113 -1.137 0.358 RESID 54 (K): 2.213 0.050 -3.883 -3.102 0.164 -0.353 RESID 55 (V): 3.823 0.386 -2.876 -0.936 1.048 0.229 RESID 56 (S): 2.064 0.306 -4.415 -2.034 -0.233 0.522 RESID 57 (L): 1.897 -0.024 -2.728 -0.587 -0.400 0.128 RESID 58 (F): -0.603 0.067 -2.963 -1.169 -0.503 0.323 RESID 59 (T): -1.243 0.180 -3.025 -1.050 -1.208 -0.049 RESID 60 (A): -0.822 0.140 -2.174 -0.261 -0.360 -0.316 RESID 61 (F): -1.291 0.159 -1.943 -1.413 -0.269 -0.300 RESID 62 (F): 2.936 -0.353 -2.956 -0.221 -0.322 0.274 RESID 63 (L): -2.074 0.041 -2.747 -0.673 0.488 -0.084 RESID 64 (A): -0.771 0.120 -2.246 -0.698 -0.224 -0.372 RESID 65 (T): -0.492 -0.017 ----- 0.063 -0.649 -0.301 RESID 66 (I): 0.797 0.039 -2.006 1.270 -0.689 0.008 RESID 67 (M): -0.735 0.005 -2.136 -1.446 -1.413 -0.234 RESID 68 (G): 2.427 ----- -0.650 0.628 ----- -0.447 RESID 69 (V): 5.149 -0.285 ----- 3.963 -2.791 -0.011 RESID 70 (R): -0.408 -0.203 ----- -1.408 0.163 -0.332 RESID 71 (F): -0.372 0.262 ----- -0.689 -0.407 0.032 RESID 72 (K): 0.186 ----- ----- 1.367 -1.952 0.095 RESID 73 (R): -3.356 ----- ----- -0.573 -0.299 -0.477 RESID 74 (S): -1.989 ----- ----- 0.468 -0.810 -0.415 RESID 75 (K): 2.018 ----- ----- 0.205 -1.600 -0.495 RESID 77 (I): -3.313 -0.205 ----- 3.214 2.219 -0.424 RESID 78 (M): -2.187 ----- ----- -0.796 -4.112 -0.077 RESID 79 (P): ----- -0.553 -2.068 -0.139 1.579 ----- RESID 80 (A): 0.335 0.261 -2.924 -1.674 -0.503 0.030 RESID 81 (G): -1.219 ----- -3.390 -1.872 ----- -0.129 RESID 82 (L): -0.311 0.247 -3.930 -1.520 -0.008 -0.077 RESID 83 (V): -3.228 0.462 -4.161 -3.744 0.369 -0.226 RESID 84 (A): 2.871 0.054 -3.985 -1.927 0.181 -0.283 RESID 85 (G): -1.394 ----- -3.919 -1.458 ----- -0.086 RESID 86 (L): -1.407 0.421 -4.934 -2.856 0.619 -0.445 RESID 87 (S): 0.725 0.236 -4.241 -4.706 1.010 -0.367 RESID 88 (L): 1.202 0.608 -3.170 -0.300 0.130 0.564 RESID 89 (M): -1.997 0.197 -2.824 -1.453 -1.347 0.039 RESID 90 (M): -0.517 0.094 -3.084 -1.720 -0.228 -0.243 RESID 91 (I): -0.721 0.407 -3.751 -0.288 0.555 -0.636 RESID 92 (L): -0.124 0.549 -4.116 -0.051 -0.021 -0.087 RESID 93 (R): -2.836 0.019 -2.799 0.421 -0.440 -0.050 RESID 94 (L): -1.838 0.114 -3.258 -1.377 -0.470 -0.434 RESID 95 (V): -1.259 -0.085 -3.175 0.254 0.159 0.473 RESID 96 (L): -2.018 0.055 -2.079 -1.016 -0.779 0.166 RESID 97 (L): -1.744 0.231 -2.640 -1.361 -0.603 -0.221 RESID 98 (L): -0.855 0.204 -3.771 -0.393 -0.157 -0.402 DATA CS_STAT_INFO N RMS: 2.092 ppm Count: 94 Average Difference: 0.335 +/- 2.077 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 100 Average Difference: -0.046 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 2.820 ppm Count: 81 Average Difference: 2.513 +/- 1.288 ppm DATA CS_STAT_INFO CA RMS: 1.576 ppm Count: 96 Average Difference: 0.603 +/- 1.464 ppm DATA CS_STAT_INFO CB RMS: 3.762 ppm Count: 81 Average Difference: 0.045 +/- 3.785 ppm DATA CS_STAT_INFO HN RMS: 0.354 ppm Count: 94 Average Difference: 0.162 +/- 0.317 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 121.581 -1.045 RESID 2 (D): CA 55.918 55.918 53.737 2.181 RESID 2 (D): CB 37.959 37.959 42.840 -4.881 RESID 2 (D): H 7.863 7.863 8.313 -0.450 RESID 3 (L): N 121.414 121.414 121.923 -0.509 RESID 3 (L): C 176.162 176.162 176.161 0.001 RESID 3 (L): CA 57.600 57.600 55.163 2.437 RESID 3 (L): CB 41.657 41.657 44.040 -2.383 RESID 3 (L): H 8.285 8.285 8.372 -0.087 RESID 4 (I): N 118.854 118.854 121.363 -2.509 RESID 4 (I): HA 3.740 3.740 4.508 -0.768 RESID 4 (I): C 175.228 175.228 176.040 -0.812 RESID 4 (I): CA 64.500 64.500 60.087 4.413 RESID 4 (I): CB 37.102 37.102 38.260 -1.158 RESID 4 (I): H 8.031 8.031 8.621 -0.590 RESID 5 (G): N 107.478 107.478 109.660 -2.182 RESID 5 (G): C 174.424 174.424 173.984 0.440 RESID 5 (G): CA 47.059 47.059 44.525 2.534 RESID 5 (G): H 8.148 8.148 7.981 0.167 RESID 6 (F): N 122.774 122.774 123.380 -0.606 RESID 6 (F): HA 4.480 4.480 4.652 -0.172 RESID 6 (F): C 175.113 175.113 176.643 -1.530 RESID 6 (F): CA 60.017 60.017 59.084 0.933 RESID 6 (F): CB 38.774 38.774 39.224 -0.450 RESID 6 (F): H 8.194 8.194 8.687 -0.493 RESID 7 (G): N 107.938 107.938 107.599 0.339 RESID 7 (G): C 171.838 171.838 175.860 -4.022 RESID 7 (G): CA 47.100 47.100 47.600 -0.500 RESID 7 (G): H 8.697 8.697 8.483 0.214 RESID 8 (Y): N 121.785 121.785 122.712 -0.927 RESID 8 (Y): HA 4.150 4.150 4.068 0.082 RESID 8 (Y): C 174.180 174.180 177.313 -3.133 RESID 8 (Y): CA 61.300 61.300 60.926 0.374 RESID 8 (Y): CB 37.959 37.959 37.902 0.057 RESID 8 (Y): H 8.710 8.710 8.011 0.699 RESID 9 (A): N 120.233 120.233 121.168 -0.935 RESID 9 (A): HA 3.950 3.950 3.875 0.075 RESID 9 (A): C 178.059 178.059 178.876 -0.817 RESID 9 (A): CA 54.872 54.872 55.035 -0.163 RESID 9 (A): CB 17.562 17.562 17.772 -0.210 RESID 9 (A): H 7.843 7.843 8.096 -0.253 RESID 10 (A): N 121.797 121.797 120.783 1.014 RESID 10 (A): HA 3.950 3.950 4.058 -0.108 RESID 10 (A): C 176.191 176.191 179.647 -3.456 RESID 10 (A): CA 54.600 54.600 54.617 -0.018 RESID 10 (A): CB 17.562 17.562 18.066 -0.504 RESID 10 (A): H 8.212 8.212 7.673 0.539 RESID 11 (L): N 119.442 119.442 120.800 -1.358 RESID 11 (L): HA 3.937 3.937 4.095 -0.158 RESID 11 (L): C 176.694 176.694 178.698 -2.004 RESID 11 (L): CA 57.800 57.800 58.313 -0.513 RESID 11 (L): CB 41.222 41.222 42.151 -0.929 RESID 11 (L): H 8.065 8.065 7.859 0.206 RESID 12 (V): N 118.323 118.323 118.941 -0.618 RESID 12 (V): HA 3.640 3.640 3.601 0.039 RESID 12 (V): C 176.536 176.536 178.413 -1.877 RESID 12 (V): CA 65.400 65.400 66.610 -1.210 RESID 12 (V): CB 31.135 31.135 30.474 0.661 RESID 12 (V): H 8.051 8.051 8.769 -0.718 RESID 13 (T): N 118.298 118.298 116.518 1.780 RESID 13 (T): HA 4.660 4.660 3.987 0.673 RESID 13 (T): C 173.734 173.734 176.718 -2.984 RESID 13 (T): CA 66.300 66.300 66.570 -0.270 RESID 13 (T): CB 67.775 67.775 68.468 -0.693 RESID 13 (T): H 7.944 7.944 8.084 -0.140 RESID 14 (F): N 121.328 121.328 120.978 0.350 RESID 14 (F): HA 4.340 4.340 4.020 0.320 RESID 14 (F): C 174.783 174.783 178.081 -3.298 RESID 14 (F): CA 60.500 60.500 62.050 -1.550 RESID 14 (F): CB 38.626 38.626 38.841 -0.215 RESID 14 (F): H 8.567 8.567 8.420 0.147 RESID 15 (G): N 106.871 106.871 105.818 1.053 RESID 15 (G): C 172.858 172.858 176.154 -3.296 RESID 15 (G): CA 46.900 46.900 47.275 -0.375 RESID 15 (G): H 8.475 8.475 8.526 -0.051 RESID 16 (S): N 116.214 116.214 118.593 -2.379 RESID 16 (S): HA 4.280 4.280 4.098 0.182 RESID 16 (S): CA 60.300 60.300 62.256 -1.956 RESID 16 (S): CB 62.879 62.879 62.908 -0.029 RESID 16 (S): H 7.963 7.963 8.448 -0.485 RESID 17 (I): N 121.024 121.024 121.572 -0.548 RESID 17 (I): HA 3.946 3.946 3.788 0.158 RESID 17 (I): C 173.935 173.935 176.989 -3.054 RESID 17 (I): CA 63.100 63.100 64.700 -1.600 RESID 17 (I): CB 38.107 38.107 38.036 0.070 RESID 17 (I): H 7.676 7.676 8.166 -0.490 RESID 18 (F): N 117.142 117.142 118.504 -1.362 RESID 18 (F): HA 4.430 4.430 4.291 0.139 RESID 18 (F): C 173.504 173.504 177.120 -3.616 RESID 18 (F): CA 58.500 58.500 60.424 -1.924 RESID 18 (F): CB 38.774 38.774 39.193 -0.419 RESID 18 (F): H 7.703 7.703 8.094 -0.391 RESID 19 (G): N 107.303 107.303 103.777 3.526 RESID 19 (G): C 171.593 171.593 173.711 -2.118 RESID 19 (G): CA 45.600 45.600 44.929 0.671 RESID 19 (G): H 7.722 7.722 7.690 0.032 RESID 20 (Y): N 119.862 119.862 119.752 0.110 RESID 20 (Y): HA 4.392 4.392 4.144 0.248 RESID 20 (Y): C 173.174 173.174 174.670 -1.496 RESID 20 (Y): CA 58.500 58.500 58.343 0.157 RESID 20 (Y): CB 38.404 38.404 37.202 1.202 RESID 20 (Y): H 7.880 7.880 7.763 0.117 RESID 21 (K): N 122.335 122.335 125.872 -3.537 RESID 21 (K): HA 4.390 4.390 4.147 0.243 RESID 21 (K): C 173.547 173.547 176.302 -2.755 RESID 21 (K): CA 55.800 55.800 56.574 -0.774 RESID 21 (K): CB 32.396 32.396 33.453 -1.057 RESID 21 (K): H 7.934 7.934 8.123 -0.189 RESID 22 (R): N 120.612 120.612 120.033 0.579 RESID 22 (R): C 173.547 173.547 174.103 -0.556 RESID 22 (R): CA 55.834 55.834 55.546 0.288 RESID 22 (R): CB 30.101 30.101 32.409 -2.308 RESID 22 (R): H 7.905 7.905 8.074 -0.169 RESID 23 (R): N 121.748 121.748 121.839 -0.091 RESID 23 (R): HA 4.310 4.310 4.771 -0.461 RESID 23 (R): C 173.863 173.863 174.692 -0.829 RESID 23 (R): CA 55.800 55.800 55.383 0.417 RESID 23 (R): CB 30.245 30.245 31.417 -1.172 RESID 23 (R): H 8.175 8.175 8.715 -0.540 RESID 24 (G): N 109.528 109.528 109.533 -0.005 RESID 24 (G): C 171.752 171.752 173.944 -2.192 RESID 24 (G): CA 44.900 44.900 44.173 0.727 RESID 24 (G): H 8.264 8.264 8.357 -0.093 RESID 25 (G): N 108.563 108.563 108.534 0.029 RESID 25 (G): C 171.701 171.701 172.854 -1.153 RESID 25 (G): CA 44.600 44.600 44.763 -0.163 RESID 25 (G): H 8.208 8.208 8.284 -0.076 RESID 26 (V): N 121.164 121.164 118.397 2.767 RESID 26 (V): HA 4.010 4.010 3.806 0.204 RESID 26 (V): C 175.888 175.888 174.386 1.502 RESID 26 (V): CA 63.900 63.900 62.338 1.562 RESID 26 (V): CB 30.690 30.690 32.482 -1.792 RESID 26 (V): H 8.485 8.485 8.016 0.469 RESID 27 (P): C 177.660 177.660 175.558 2.102 RESID 27 (P): CA 61.847 61.847 63.730 -1.883 RESID 28 (S): N 116.023 116.023 116.099 -0.076 RESID 28 (S): HA 4.280 4.280 4.380 -0.100 RESID 28 (S): CA 61.100 61.100 59.399 1.701 RESID 28 (S): H 7.948 7.948 8.409 -0.461 RESID 29 (L): N 124.029 124.029 125.463 -1.434 RESID 29 (L): HA 4.170 4.170 3.980 0.190 RESID 29 (L): C 176.132 176.132 178.411 -2.279 RESID 29 (L): CA 57.500 57.500 58.526 -1.026 RESID 29 (L): CB 42.038 42.038 42.203 -0.165 RESID 29 (L): H 8.201 8.201 8.329 -0.128 RESID 30 (I): N 117.098 117.098 118.451 -1.353 RESID 30 (I): HA 4.370 4.370 3.607 0.763 RESID 30 (I): C 176.478 176.478 176.534 -0.056 RESID 30 (I): CA 63.079 63.079 64.770 -1.691 RESID 30 (I): CB 36.973 36.973 37.900 -0.927 RESID 30 (I): H 7.662 7.662 7.435 0.227 RESID 31 (A): N 122.447 122.447 120.812 1.635 RESID 31 (A): HA 4.034 4.034 4.056 -0.022 RESID 31 (A): C 177.067 177.067 179.761 -2.694 RESID 31 (A): CA 55.962 55.962 55.477 0.485 RESID 31 (A): CB 17.856 17.856 17.564 0.292 RESID 31 (A): H 8.096 8.096 7.882 0.214 RESID 32 (G): N 104.056 104.056 106.672 -2.616 RESID 32 (G): C 174.251 174.251 175.944 -1.693 RESID 32 (G): CA 46.500 46.500 46.762 -0.262 RESID 32 (G): H 8.123 8.123 7.856 0.267 RESID 33 (L): N 123.250 123.250 121.711 1.539 RESID 33 (L): HA 3.857 3.857 4.108 -0.251 RESID 33 (L): C 176.033 176.033 179.071 -3.038 RESID 33 (L): CA 56.668 56.668 57.451 -0.783 RESID 33 (L): CB 41.721 41.721 42.011 -0.290 RESID 33 (L): H 7.914 7.914 7.926 -0.012 RESID 34 (F): N 119.757 119.757 120.512 -0.755 RESID 34 (F): HA 4.200 4.200 4.151 0.049 RESID 34 (F): C 174.374 174.374 177.462 -3.088 RESID 34 (F): CA 59.876 59.876 62.621 -2.745 RESID 34 (F): CB 38.834 38.834 38.902 -0.068 RESID 34 (F): H 8.287 8.287 8.631 -0.344 RESID 35 (V): N 117.791 117.791 118.424 -0.633 RESID 35 (V): HA 3.610 3.610 3.649 -0.039 RESID 35 (V): C 176.205 176.205 178.327 -2.122 RESID 35 (V): CA 64.559 64.559 67.473 -2.914 RESID 35 (V): CB 31.432 31.432 31.239 0.193 RESID 35 (V): H 8.235 8.235 8.613 -0.378 RESID 36 (G): N 108.551 108.551 106.934 1.617 RESID 36 (G): C 173.749 173.749 175.996 -2.247 RESID 36 (G): CA 46.083 46.083 47.401 -1.317 RESID 36 (G): H 8.178 8.178 8.150 0.028 RESID 37 (C): N 121.173 121.173 121.406 -0.233 RESID 37 (C): HA 4.180 4.180 3.939 0.241 RESID 37 (C): C 173.710 173.710 176.718 -3.008 RESID 37 (C): CA 63.000 63.000 62.898 0.102 RESID 37 (C): CB 60.283 60.283 27.156 33.127 RESID 37 (C): H 8.253 8.253 7.897 0.356 RESID 38 (L): N 120.283 120.283 120.704 -0.421 RESID 38 (L): HA 4.060 4.060 3.711 0.349 RESID 38 (L): C 176.679 176.679 178.922 -2.243 RESID 38 (L): CA 56.027 56.027 57.982 -1.955 RESID 38 (L): CB 41.464 41.464 41.894 -0.430 RESID 38 (L): H 7.965 7.965 8.341 -0.376 RESID 39 (A): N 122.249 122.249 120.289 1.960 RESID 39 (A): HA 4.142 4.142 4.023 0.119 RESID 39 (A): C 177.915 177.915 179.600 -1.685 RESID 39 (A): CA 53.717 53.717 55.413 -1.696 RESID 39 (A): CB 17.985 17.985 18.006 -0.021 RESID 39 (A): H 8.066 8.066 8.462 -0.396 RESID 40 (G): N 107.377 107.377 107.362 0.015 RESID 40 (G): C 172.527 172.527 175.841 -3.314 RESID 40 (G): CA 45.450 45.450 47.159 -1.709 RESID 40 (G): H 8.172 8.172 8.254 -0.082 RESID 41 (Y): N 122.409 122.409 123.502 -1.093 RESID 41 (Y): HA 3.799 3.799 3.954 -0.155 RESID 41 (Y): C 174.208 174.208 178.410 -4.202 RESID 41 (Y): CA 59.245 59.245 60.842 -1.597 RESID 41 (Y): CB 37.936 37.936 38.054 -0.118 RESID 41 (Y): H 7.800 7.800 8.361 -0.561 RESID 42 (G): N 106.935 106.935 105.709 1.226 RESID 42 (G): C 172.642 172.642 175.585 -2.943 RESID 42 (G): CA 46.265 46.265 46.925 -0.660 RESID 42 (G): H 8.199 8.199 8.260 -0.061 RESID 43 (A): N 123.018 123.018 124.147 -1.129 RESID 43 (A): HA 4.150 4.150 4.004 0.146 RESID 43 (A): C 176.398 176.398 178.973 -2.575 RESID 43 (A): CA 52.883 52.883 54.522 -1.639 RESID 43 (A): CB 18.241 18.241 18.503 -0.262 RESID 43 (A): H 7.758 7.758 8.199 -0.441 RESID 44 (Y): N 119.664 119.664 118.214 1.450 RESID 44 (Y): HA 4.318 4.318 4.129 0.189 RESID 44 (Y): C 174.180 174.180 178.098 -3.918 RESID 44 (Y): CA 58.593 58.593 61.429 -2.836 RESID 44 (Y): CB 38.192 38.192 38.438 -0.246 RESID 44 (Y): H 7.920 7.920 8.180 -0.260 RESID 45 (R): N 119.516 119.516 118.559 0.957 RESID 45 (R): HA 3.930 3.930 4.011 -0.081 RESID 45 (R): C 174.423 174.423 177.351 -2.928 RESID 45 (R): CA 56.027 56.027 58.923 -2.896 RESID 45 (R): CB 30.173 30.173 30.780 -0.608 RESID 45 (R): H 7.956 7.956 8.129 -0.173 RESID 46 (V): N 116.437 116.437 113.293 3.144 RESID 46 (V): HA 4.060 4.060 3.982 0.078 RESID 46 (V): C 173.806 173.806 174.818 -1.012 RESID 46 (V): CA 62.300 62.300 62.914 -0.614 RESID 46 (V): CB 31.521 31.521 32.473 -0.952 RESID 46 (V): H 7.489 7.489 7.596 -0.107 RESID 47 (S): N 117.185 117.185 120.095 -2.910 RESID 47 (S): HA 4.401 4.401 4.387 0.014 RESID 47 (S): C 172.074 172.074 173.525 -1.451 RESID 47 (S): CA 58.133 58.133 59.965 -1.832 RESID 47 (S): CB 63.468 63.468 61.914 1.554 RESID 47 (S): H 7.728 7.728 8.448 -0.720 RESID 48 (N): N 121.049 121.049 121.469 -0.420 RESID 48 (N): HA 4.590 4.590 4.713 -0.123 RESID 48 (N): CA 53.600 53.600 53.953 -0.353 RESID 48 (N): CB 38.641 38.641 40.530 -1.889 RESID 48 (N): H 8.228 8.228 8.335 -0.107 RESID 49 (D): N 120.276 120.276 122.223 -1.947 RESID 49 (D): HA 4.530 4.530 4.386 0.144 RESID 49 (D): CA 54.202 54.202 56.063 -1.861 RESID 49 (D): CB 40.374 40.374 41.002 -0.628 RESID 49 (D): H 8.192 8.192 8.717 -0.525 RESID 50 (K): N 120.660 120.660 117.870 2.790 RESID 50 (K): HA 4.200 4.200 4.233 -0.033 RESID 50 (K): C 173.474 173.474 175.424 -1.950 RESID 50 (K): CA 56.300 56.300 56.506 -0.206 RESID 50 (K): CB 32.034 32.034 33.385 -1.351 RESID 50 (K): H 8.003 8.003 7.924 0.079 RESID 51 (R): N 121.278 121.278 115.767 5.511 RESID 51 (R): HA 4.200 4.200 4.292 -0.092 RESID 51 (R): C 173.303 173.303 177.016 -3.713 RESID 51 (R): CA 56.283 56.283 57.219 -0.936 RESID 51 (R): CB 30.238 30.238 29.808 0.430 RESID 51 (R): H 8.091 8.091 8.243 -0.152 RESID 52 (D): N 121.185 121.185 123.431 -2.246 RESID 52 (D): HA 4.615 4.615 4.399 0.216 RESID 52 (D): C 173.777 173.777 177.055 -3.278 RESID 52 (D): CA 53.979 53.979 57.473 -3.494 RESID 52 (D): CB 40.245 40.245 40.717 -0.472 RESID 52 (D): H 8.261 8.261 8.622 -0.361 RESID 53 (V): N 121.902 121.902 113.865 8.037 RESID 53 (V): HA 3.950 3.950 4.140 -0.190 RESID 53 (V): C 173.279 173.279 175.200 -1.921 RESID 53 (V): CA 63.176 63.176 63.482 -0.306 RESID 53 (V): CB 32.099 32.099 32.766 -0.667 RESID 53 (V): H 7.997 7.997 7.648 0.349 RESID 54 (K): N 123.522 123.522 121.213 2.309 RESID 54 (K): HA 4.260 4.260 3.966 0.294 RESID 54 (K): C 174.481 174.481 178.093 -3.612 RESID 54 (K): CA 56.347 56.347 60.140 -3.793 RESID 54 (K): CB 32.099 32.099 31.568 0.531 RESID 54 (K): H 8.054 8.054 8.411 -0.357 RESID 55 (V): N 120.647 120.647 114.260 6.387 RESID 55 (V): HA 3.947 3.947 3.649 0.298 RESID 55 (V): C 174.955 174.955 177.870 -2.915 RESID 55 (V): CA 64.600 64.600 65.985 -1.385 RESID 55 (V): CB 31.877 31.877 30.992 0.885 RESID 55 (V): H 8.225 8.225 7.926 0.299 RESID 56 (S): N 117.785 117.785 115.167 2.618 RESID 56 (S): HA 4.390 4.390 4.119 0.271 RESID 56 (S): C 172.300 172.300 176.618 -4.318 RESID 56 (S): CA 60.000 60.000 62.144 -2.143 RESID 56 (S): CB 62.879 62.879 63.026 -0.147 RESID 56 (S): H 8.260 8.260 8.190 0.070 RESID 57 (L): N 123.318 123.318 122.002 1.316 RESID 57 (L): HA 4.090 4.090 4.083 0.007 RESID 57 (L): C 175.932 175.932 178.277 -2.345 RESID 57 (L): CA 57.502 57.502 57.920 -0.418 RESID 57 (L): CB 41.721 41.721 41.931 -0.210 RESID 57 (L): H 8.091 8.091 7.471 0.620 RESID 58 (F): N 118.020 118.020 118.391 -0.371 RESID 58 (F): HA 4.330 4.330 4.522 -0.192 RESID 58 (F): C 174.912 174.912 177.272 -2.360 RESID 58 (F): CA 60.600 60.600 61.001 -0.401 RESID 58 (F): CB 38.552 38.552 39.174 -0.622 RESID 58 (F): H 8.066 8.066 8.552 -0.486 RESID 59 (T): N 115.324 115.324 117.767 -2.443 RESID 59 (T): HA 4.310 4.310 3.965 0.345 RESID 59 (T): C 173.380 173.380 176.410 -3.030 RESID 59 (T): CA 66.313 66.313 67.136 -0.823 RESID 59 (T): CB 67.700 67.700 68.695 -0.995 RESID 59 (T): H 8.287 8.287 8.261 0.026 RESID 60 (A): N 123.621 123.621 124.531 -0.910 RESID 60 (A): HA 4.280 4.280 4.214 0.066 RESID 60 (A): C 176.978 176.978 179.252 -2.274 RESID 60 (A): CA 55.100 55.100 55.063 0.036 RESID 60 (A): CB 17.728 17.728 18.119 -0.391 RESID 60 (A): H 7.983 7.983 8.616 -0.633 RESID 61 (F): N 118.520 118.520 120.369 -1.849 RESID 61 (F): HA 4.260 4.260 4.143 0.117 RESID 61 (F): C 175.369 175.369 176.747 -1.378 RESID 61 (F): CA 60.179 60.179 60.914 -0.735 RESID 61 (F): CB 38.706 38.706 39.028 -0.322 RESID 61 (F): H 8.007 8.007 8.389 -0.382 RESID 62 (F): N 122.314 122.314 119.625 2.689 RESID 62 (F): HA 4.000 4.000 3.639 0.361 RESID 62 (F): C 174.697 174.697 177.193 -2.496 RESID 62 (F): CA 60.517 60.517 61.124 -0.607 RESID 62 (F): CB 38.770 38.770 38.650 0.120 RESID 62 (F): H 8.546 8.546 7.976 0.570 RESID 63 (L): N 119.399 119.399 120.150 -0.751 RESID 63 (L): HA 3.870 3.870 3.606 0.264 RESID 63 (L): C 175.774 175.774 178.513 -2.739 RESID 63 (L): CA 56.925 56.925 58.404 -1.479 RESID 63 (L): CB 41.207 41.207 41.781 -0.574 RESID 63 (L): H 8.396 8.396 8.152 0.244 RESID 64 (A): N 120.221 120.221 120.278 -0.057 RESID 64 (A): HA 3.960 3.960 3.807 0.153 RESID 64 (A): C 177.267 177.267 179.423 -2.156 RESID 64 (A): CA 54.600 54.600 55.480 -0.880 RESID 64 (A): CB 17.784 17.784 17.926 -0.142 RESID 64 (A): H 8.025 8.025 8.493 -0.468 RESID 65 (T): N 113.648 113.648 112.950 0.698 RESID 65 (T): HA 3.980 3.980 3.927 0.053 RESID 65 (T): CA 66.291 66.291 65.990 0.301 RESID 65 (T): CB 67.914 67.914 68.128 -0.214 RESID 65 (T): H 7.717 7.717 7.820 -0.103 RESID 66 (I): N 120.291 120.291 119.387 0.904 RESID 66 (I): HA 3.740 3.740 3.671 0.069 RESID 66 (I): C 174.951 174.951 176.940 -1.989 RESID 66 (I): CA 64.880 64.880 62.697 2.183 RESID 66 (I): CB 37.166 37.166 37.257 -0.091 RESID 66 (I): H 7.738 7.738 7.553 0.185 RESID 67 (M): N 117.618 117.618 116.947 0.671 RESID 67 (M): HA 4.220 4.220 4.323 -0.103 RESID 67 (M): C 175.142 175.142 178.246 -3.104 RESID 67 (M): CA 56.723 56.723 57.745 -1.022 RESID 67 (M): CB 31.951 31.951 33.761 -1.810 RESID 67 (M): H 7.823 7.823 8.017 -0.194 RESID 68 (G): N 107.110 107.110 107.055 0.055 RESID 68 (G): C 172.260 172.260 173.961 -1.701 RESID 68 (G): CA 45.800 45.800 45.118 0.682 RESID 68 (G): H 7.937 7.937 8.717 -0.780 RESID 69 (V): N 120.431 120.431 122.932 -2.501 RESID 69 (V): HA 4.220 4.220 4.175 0.045 RESID 69 (V): CA 63.900 63.900 61.187 2.713 RESID 69 (V): CB 31.506 31.506 33.925 -2.419 RESID 69 (V): H 7.697 7.697 7.734 -0.037 RESID 70 (R): N 121.420 121.420 126.785 -5.365 RESID 70 (R): HA 3.810 3.810 4.174 -0.364 RESID 70 (R): CA 56.400 56.400 57.012 -0.612 RESID 70 (R): CB 30.097 30.097 28.454 1.643 RESID 70 (R): H 7.889 7.889 8.879 -0.990 RESID 71 (F): N 119.949 119.949 120.982 -1.033 RESID 71 (F): HA 4.510 4.510 3.983 0.527 RESID 71 (F): CA 58.600 58.600 61.366 -2.766 RESID 71 (F): CB 39.145 39.145 38.824 0.321 RESID 71 (F): H 8.101 8.101 8.892 -0.791 RESID 72 (K): N 122.193 122.193 118.671 3.522 RESID 72 (K): CA 56.800 56.800 55.830 0.970 RESID 72 (K): CB 32.322 32.322 33.437 -1.115 RESID 72 (K): H 8.090 8.090 8.628 -0.538 RESID 73 (R): N 119.650 119.650 119.808 -0.158 RESID 73 (R): CA 56.089 56.089 57.559 -1.470 RESID 73 (R): CB 30.171 30.171 28.599 1.572 RESID 73 (R): H 8.052 8.052 8.289 -0.237 RESID 74 (S): N 115.734 115.734 116.170 -0.436 RESID 74 (S): CA 58.355 58.355 58.012 0.343 RESID 74 (S): CB 63.404 63.404 65.334 -1.930 RESID 74 (S): H 7.912 7.912 8.309 -0.397 RESID 75 (K): N 122.370 122.370 120.904 1.466 RESID 75 (K): CA 56.135 56.135 55.512 0.623 RESID 75 (K): CB 32.175 32.175 32.821 -0.646 RESID 75 (K): H 8.067 8.067 8.472 -0.405 RESID 77 (I): N 119.592 119.592 120.419 -0.827 RESID 77 (I): HA 3.810 3.810 3.630 0.180 RESID 77 (I): CA 64.900 64.900 62.591 2.309 RESID 77 (I): CB 39.145 39.145 37.746 1.399 RESID 77 (I): H 7.837 7.837 7.810 0.027 RESID 78 (M): N 121.645 121.645 118.702 2.943 RESID 78 (M): CA 52.982 52.982 56.661 -3.679 RESID 78 (M): CB 32.173 32.173 31.957 0.216 RESID 78 (M): H 7.950 7.950 7.985 -0.035 RESID 79 (P): HA 4.140 4.140 4.361 -0.221 RESID 79 (P): C 173.921 173.921 178.324 -4.403 RESID 79 (P): CA 62.800 62.800 65.542 -2.742 RESID 79 (P): CB 31.136 31.136 31.421 -0.285 RESID 80 (A): N 124.431 124.431 121.779 2.652 RESID 80 (A): HA 4.400 4.400 3.978 0.422 RESID 80 (A): C 176.234 176.234 179.810 -3.576 RESID 80 (A): CA 53.300 53.300 54.926 -1.626 RESID 80 (A): CB 18.498 18.498 17.977 0.521 RESID 80 (A): H 8.320 8.320 8.497 -0.177 RESID 81 (G): N 106.834 106.834 107.116 -0.282 RESID 81 (G): C 172.398 172.398 176.482 -4.084 RESID 81 (G): CA 45.600 45.600 47.005 -1.405 RESID 81 (G): H 8.458 8.458 8.482 -0.024 RESID 82 (L): N 121.043 121.043 122.122 -1.079 RESID 82 (L): HA 4.200 4.200 3.984 0.216 RESID 82 (L): C 174.783 174.783 178.910 -4.127 RESID 82 (L): CA 56.300 56.300 58.179 -1.879 RESID 82 (L): CB 42.106 42.106 42.018 0.088 RESID 82 (L): H 7.687 7.687 7.968 -0.281 RESID 83 (V): N 114.737 114.737 118.332 -3.595 RESID 83 (V): HA 3.980 3.980 3.589 0.391 RESID 83 (V): C 173.634 173.634 178.012 -4.378 RESID 83 (V): CA 62.400 62.400 65.882 -3.482 RESID 83 (V): CB 31.585 31.585 30.672 0.913 RESID 83 (V): H 7.602 7.602 7.822 -0.220 RESID 84 (A): N 124.320 124.320 121.630 2.690 RESID 84 (A): HA 4.150 4.150 4.139 0.011 RESID 84 (A): C 175.746 175.746 179.897 -4.151 RESID 84 (A): CA 53.300 53.300 55.210 -1.910 RESID 84 (A): CB 18.241 18.241 18.167 0.074 RESID 84 (A): H 7.891 7.891 8.227 -0.336 RESID 85 (G): N 106.807 106.807 107.963 -1.156 RESID 85 (G): C 171.752 171.752 176.054 -4.302 RESID 85 (G): CA 45.249 45.249 46.838 -1.589 RESID 85 (G): H 8.204 8.204 8.111 0.093 RESID 86 (L): N 121.266 121.266 123.278 -2.012 RESID 86 (L): HA 4.380 4.380 3.946 0.434 RESID 86 (L): C 173.702 173.702 179.523 -5.821 RESID 86 (L): CA 55.000 55.000 57.909 -2.909 RESID 86 (L): CB 42.298 42.298 41.626 0.673 RESID 86 (L): H 7.718 7.718 8.350 -0.632 RESID 87 (S): N 115.658 115.658 115.153 0.505 RESID 87 (S): HA 4.370 4.370 4.148 0.222 RESID 87 (S): C 172.479 172.479 176.889 -4.410 RESID 87 (S): CA 57.200 57.200 62.037 -4.837 RESID 87 (S): CB 64.174 64.174 62.864 1.310 RESID 87 (S): H 7.659 7.659 8.060 -0.401 RESID 88 (L): N 123.720 123.720 122.778 0.942 RESID 88 (L): HA 4.600 4.600 3.922 0.678 RESID 88 (L): C 175.932 175.932 178.795 -2.863 RESID 88 (L): CA 57.600 57.600 58.373 -0.773 RESID 88 (L): CB 41.400 41.400 41.964 -0.563 RESID 88 (L): H 8.733 8.733 8.166 0.567 RESID 89 (M): N 116.684 116.684 118.574 -1.890 RESID 89 (M): HA 4.280 4.280 3.965 0.315 RESID 89 (M): C 175.789 175.789 178.779 -2.990 RESID 89 (M): CA 56.915 56.915 58.758 -1.843 RESID 89 (M): CB 31.007 31.007 32.203 -1.196 RESID 89 (M): H 8.342 8.342 8.252 0.090 RESID 90 (M): N 119.182 119.182 118.296 0.886 RESID 90 (M): HA 4.110 4.110 4.084 0.026 RESID 90 (M): C 175.588 175.588 178.914 -3.326 RESID 90 (M): CA 57.951 57.951 58.292 -0.341 RESID 90 (M): CB 32.226 32.226 31.485 0.741 RESID 90 (M): H 7.720 7.720 8.066 -0.346 RESID 91 (I): N 119.077 119.077 119.760 -0.683 RESID 91 (I): HA 4.110 4.110 3.622 0.488 RESID 91 (I): C 174.634 174.634 178.301 -3.667 RESID 91 (I): CA 64.100 64.100 65.335 -1.234 RESID 91 (I): CB 37.143 37.143 37.553 -0.410 RESID 91 (I): H 7.662 7.662 8.131 -0.469 RESID 92 (L): N 119.646 119.646 119.057 0.589 RESID 92 (L): HA 4.530 4.530 3.954 0.576 RESID 92 (L): C 175.430 175.430 179.099 -3.669 RESID 92 (L): CA 57.800 57.800 58.430 -0.630 RESID 92 (L): CB 40.758 40.758 41.360 -0.602 RESID 92 (L): H 8.142 8.142 8.387 -0.245 RESID 93 (R): N 116.394 116.394 118.062 -1.668 RESID 93 (R): HA 4.140 4.140 4.081 0.059 RESID 93 (R): C 175.961 175.961 178.417 -2.456 RESID 93 (R): CA 59.100 59.100 58.611 0.489 RESID 93 (R): CB 29.404 29.404 30.048 -0.644 RESID 93 (R): H 7.893 7.893 8.243 -0.350 RESID 94 (L): N 119.114 119.114 120.914 -1.800 RESID 94 (L): HA 4.110 4.110 4.060 0.050 RESID 94 (L): C 175.889 175.889 178.282 -2.393 RESID 94 (L): CA 57.300 57.300 57.912 -0.612 RESID 94 (L): CB 41.296 41.296 41.915 -0.619 RESID 94 (L): H 7.622 7.622 7.867 -0.245 RESID 95 (V): N 117.704 117.704 117.506 0.198 RESID 95 (V): HA 3.530 3.530 3.740 -0.210 RESID 95 (V): C 175.042 175.042 178.189 -3.147 RESID 95 (V): CA 66.419 66.419 66.263 0.156 RESID 95 (V): CB 31.357 31.357 32.056 -0.699 RESID 95 (V): H 8.026 8.026 7.338 0.688 RESID 96 (L): N 117.185 117.185 120.597 -3.412 RESID 96 (L): HA 3.980 3.980 4.013 -0.033 RESID 96 (L): C 176.579 176.579 179.020 -2.441 RESID 96 (L): CA 56.800 56.800 57.676 -0.876 RESID 96 (L): CB 40.951 40.951 40.703 0.248 RESID 96 (L): H 7.893 7.893 8.068 -0.175 RESID 97 (L): N 118.471 118.471 119.183 -0.712 RESID 97 (L): HA 4.180 4.180 4.000 0.180 RESID 97 (L): C 175.802 175.802 178.663 -2.861 RESID 97 (L): CA 56.300 56.300 57.512 -1.212 RESID 97 (L): CB 41.592 41.592 41.723 -0.131 RESID 97 (L): H 7.545 7.545 8.035 -0.490 RESID 98 (L): N 118.162 118.162 118.163 -0.001 RESID 98 (L): HA 4.230 4.230 4.159 0.071 RESID 98 (L): C 174.174 174.174 177.954 -3.780 RESID 98 (L): CA 56.283 56.283 55.648 0.635 RESID 98 (L): CB 42.362 42.362 42.859 -0.497 RESID 98 (L): H 7.688 7.688 8.095 -0.407 N HA C CA CB H RESID 3 (L): -0.509 ----- 0.001 2.437 -2.383 -0.087 RESID 4 (I): -2.509 -0.768 -0.812 4.413 -1.158 -0.590 RESID 5 (G): -2.182 ----- 0.440 2.534 ----- 0.167 RESID 6 (F): -0.606 -0.172 -1.530 0.933 -0.450 -0.493 RESID 7 (G): 0.339 ----- -4.022 -0.500 ----- 0.214 RESID 8 (Y): -0.927 0.082 -3.133 0.374 0.057 0.699 RESID 9 (A): -0.935 0.075 -0.817 -0.163 -0.210 -0.253 RESID 10 (A): 1.014 -0.108 -3.456 -0.018 -0.504 0.539 RESID 11 (L): -1.358 -0.158 -2.004 -0.513 -0.929 0.206 RESID 12 (V): -0.618 0.039 -1.877 -1.210 0.661 -0.718 RESID 13 (T): 1.780 0.673 -2.984 -0.270 -0.693 -0.140 RESID 14 (F): 0.350 0.320 -3.298 -1.550 -0.215 0.147 RESID 15 (G): 1.053 ----- -3.296 -0.375 ----- -0.051 RESID 16 (S): -2.379 0.182 ----- -1.956 -0.029 -0.485 RESID 17 (I): -0.548 0.158 -3.054 -1.600 0.070 -0.490 RESID 18 (F): -1.362 0.139 -3.616 -1.924 -0.419 -0.391 RESID 19 (G): 3.526 ----- -2.118 0.671 ----- 0.032 RESID 20 (Y): 0.110 0.248 -1.496 0.157 1.202 0.117 RESID 21 (K): -3.537 0.243 -2.755 -0.774 -1.057 -0.189 RESID 22 (R): 0.579 ----- -0.556 0.288 -2.308 -0.169 RESID 23 (R): -0.091 -0.461 -0.829 0.417 -1.172 -0.540 RESID 24 (G): -0.005 ----- -2.192 0.727 ----- -0.093 RESID 25 (G): 0.029 ----- -1.153 -0.163 ----- -0.076 RESID 26 (V): 2.767 0.204 1.502 1.562 -1.792 0.469 RESID 27 (P): ----- ----- 2.102 -1.883 ----- ----- RESID 28 (S): -0.076 -0.100 ----- 1.701 ----- -0.461 RESID 29 (L): -1.434 0.190 -2.279 -1.026 -0.165 -0.128 RESID 30 (I): -1.353 0.763 -0.056 -1.691 -0.927 0.227 RESID 31 (A): 1.635 -0.022 -2.694 0.485 0.292 0.214 RESID 32 (G): -2.616 ----- -1.693 -0.262 ----- 0.267 RESID 33 (L): 1.539 -0.251 -3.038 -0.783 -0.290 -0.012 RESID 34 (F): -0.755 0.049 -3.088 -2.745 -0.068 -0.344 RESID 35 (V): -0.633 -0.039 -2.122 -2.914 0.193 -0.378 RESID 36 (G): 1.617 ----- -2.247 -1.317 ----- 0.028 RESID 37 (C): -0.233 0.241 -3.008 0.102 33.127 0.356 RESID 38 (L): -0.421 0.349 -2.243 -1.955 -0.430 -0.376 RESID 39 (A): 1.960 0.119 -1.685 -1.696 -0.021 -0.396 RESID 40 (G): 0.015 ----- -3.314 -1.709 ----- -0.082 RESID 41 (Y): -1.093 -0.155 -4.202 -1.597 -0.118 -0.561 RESID 42 (G): 1.226 ----- -2.943 -0.660 ----- -0.061 RESID 43 (A): -1.129 0.146 -2.575 -1.639 -0.262 -0.441 RESID 44 (Y): 1.450 0.189 -3.918 -2.836 -0.246 -0.260 RESID 45 (R): 0.957 -0.081 -2.928 -2.896 -0.608 -0.173 RESID 46 (V): 3.144 0.078 -1.012 -0.614 -0.952 -0.107 RESID 47 (S): -2.910 0.014 -1.451 -1.832 1.554 -0.720 RESID 48 (N): -0.420 -0.123 ----- -0.353 -1.889 -0.107 RESID 49 (D): -1.947 0.144 ----- -1.861 -0.628 -0.525 RESID 50 (K): 2.790 -0.033 -1.950 -0.206 -1.351 0.079 RESID 51 (R): 5.511 -0.092 -3.713 -0.936 0.430 -0.152 RESID 52 (D): -2.246 0.216 -3.278 -3.494 -0.472 -0.361 RESID 53 (V): 8.037 -0.190 -1.921 -0.306 -0.667 0.349 RESID 54 (K): 2.309 0.294 -3.612 -3.793 0.531 -0.357 RESID 55 (V): 6.387 0.298 -2.915 -1.385 0.885 0.299 RESID 56 (S): 2.618 0.271 -4.318 -2.143 -0.147 0.070 RESID 57 (L): 1.316 0.007 -2.345 -0.418 -0.210 0.620 RESID 58 (F): -0.371 -0.192 -2.360 -0.401 -0.622 -0.486 RESID 59 (T): -2.443 0.345 -3.030 -0.823 -0.995 0.026 RESID 60 (A): -0.910 0.066 -2.274 0.036 -0.391 -0.633 RESID 61 (F): -1.849 0.117 -1.378 -0.735 -0.322 -0.382 RESID 62 (F): 2.689 0.361 -2.496 -0.607 0.120 0.570 RESID 63 (L): -0.751 0.264 -2.739 -1.479 -0.574 0.244 RESID 64 (A): -0.057 0.153 -2.156 -0.880 -0.142 -0.468 RESID 65 (T): 0.698 0.053 ----- 0.301 -0.214 -0.103 RESID 66 (I): 0.904 0.069 -1.989 2.183 -0.091 0.185 RESID 67 (M): 0.671 -0.103 -3.104 -1.022 -1.810 -0.194 RESID 68 (G): 0.055 ----- -1.701 0.682 ----- -0.780 RESID 69 (V): -2.501 0.045 ----- 2.713 -2.419 -0.037 RESID 70 (R): -5.365 -0.364 ----- -0.612 1.643 -0.990 RESID 71 (F): -1.033 0.527 ----- -2.766 0.321 -0.791 RESID 72 (K): 3.522 ----- ----- 0.970 -1.115 -0.538 RESID 73 (R): -0.158 ----- ----- -1.470 1.572 -0.237 RESID 74 (S): -0.436 ----- ----- 0.343 -1.930 -0.397 RESID 75 (K): 1.466 ----- ----- 0.623 -0.646 -0.405 RESID 77 (I): -0.827 0.180 ----- 2.309 1.399 0.027 RESID 78 (M): 2.943 ----- ----- -3.679 0.216 -0.035 RESID 79 (P): ----- -0.221 -4.403 -2.742 -0.285 ----- RESID 80 (A): 2.652 0.422 -3.576 -1.626 0.521 -0.177 RESID 81 (G): -0.282 ----- -4.084 -1.405 ----- -0.024 RESID 82 (L): -1.079 0.216 -4.127 -1.879 0.088 -0.281 RESID 83 (V): -3.595 0.391 -4.378 -3.482 0.913 -0.220 RESID 84 (A): 2.690 0.011 -4.151 -1.910 0.074 -0.336 RESID 85 (G): -1.156 ----- -4.302 -1.589 ----- 0.093 RESID 86 (L): -2.012 0.434 -5.821 -2.909 0.673 -0.632 RESID 87 (S): 0.505 0.222 -4.410 -4.837 1.310 -0.401 RESID 88 (L): 0.942 0.678 -2.863 -0.773 -0.563 0.567 RESID 89 (M): -1.890 0.315 -2.990 -1.843 -1.196 0.090 RESID 90 (M): 0.886 0.026 -3.326 -0.341 0.741 -0.346 RESID 91 (I): -0.683 0.488 -3.667 -1.234 -0.410 -0.469 RESID 92 (L): 0.589 0.576 -3.669 -0.630 -0.602 -0.245 RESID 93 (R): -1.668 0.059 -2.456 0.489 -0.644 -0.350 RESID 94 (L): -1.800 0.050 -2.393 -0.612 -0.619 -0.245 RESID 95 (V): 0.198 -0.210 -3.147 0.156 -0.699 0.688 RESID 96 (L): -3.412 -0.033 -2.441 -0.876 0.248 -0.175 RESID 97 (L): -0.712 0.180 -2.861 -1.212 -0.131 -0.490 RESID 98 (L): -0.001 0.071 -3.780 0.635 -0.497 -0.407 DATA CS_STAT_INFO N RMS: 2.106 ppm Count: 94 Average Difference: -0.049 +/- 2.116 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 100 Average Difference: -0.102 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 2.888 ppm Count: 81 Average Difference: 2.563 +/- 1.341 ppm DATA CS_STAT_INFO CA RMS: 1.717 ppm Count: 96 Average Difference: 0.728 +/- 1.563 ppm DATA CS_STAT_INFO CB RMS: 3.829 ppm Count: 81 Average Difference: -0.053 +/- 3.853 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 94 Average Difference: 0.159 +/- 0.353 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 121.173 -0.637 RESID 2 (D): CA 55.918 55.918 54.643 1.275 RESID 2 (D): CB 37.959 37.959 41.614 -3.655 RESID 2 (D): H 7.863 7.863 8.323 -0.460 RESID 3 (L): N 121.414 121.414 122.423 -1.009 RESID 3 (L): C 176.162 176.162 175.860 0.302 RESID 3 (L): CA 57.600 57.600 54.523 3.077 RESID 3 (L): CB 41.657 41.657 43.110 -1.453 RESID 3 (L): H 8.285 8.285 7.707 0.578 RESID 4 (I): N 118.854 118.854 123.034 -4.180 RESID 4 (I): HA 3.740 3.740 4.219 -0.479 RESID 4 (I): C 175.228 175.228 176.420 -1.192 RESID 4 (I): CA 64.500 64.500 61.121 3.379 RESID 4 (I): CB 37.102 37.102 41.291 -4.189 RESID 4 (I): H 8.031 8.031 8.268 -0.237 RESID 5 (G): N 107.478 107.478 113.931 -6.453 RESID 5 (G): C 174.424 174.424 174.767 -0.343 RESID 5 (G): CA 47.059 47.059 44.700 2.359 RESID 5 (G): H 8.148 8.148 8.323 -0.175 RESID 6 (F): N 122.774 122.774 120.675 2.099 RESID 6 (F): HA 4.480 4.480 4.450 0.030 RESID 6 (F): C 175.113 175.113 177.448 -2.335 RESID 6 (F): CA 60.017 60.017 60.137 -0.120 RESID 6 (F): CB 38.774 38.774 39.536 -0.762 RESID 6 (F): H 8.194 8.194 8.618 -0.424 RESID 7 (G): N 107.938 107.938 107.981 -0.043 RESID 7 (G): C 171.838 171.838 175.860 -4.022 RESID 7 (G): CA 47.100 47.100 47.591 -0.491 RESID 7 (G): H 8.697 8.697 8.596 0.101 RESID 8 (Y): N 121.785 121.785 123.340 -1.555 RESID 8 (Y): HA 4.150 4.150 4.086 0.064 RESID 8 (Y): C 174.180 174.180 177.602 -3.422 RESID 8 (Y): CA 61.300 61.300 60.214 1.086 RESID 8 (Y): CB 37.959 37.959 38.175 -0.216 RESID 8 (Y): H 8.710 8.710 8.304 0.406 RESID 9 (A): N 120.233 120.233 121.110 -0.877 RESID 9 (A): HA 3.950 3.950 3.864 0.086 RESID 9 (A): C 178.059 178.059 178.807 -0.748 RESID 9 (A): CA 54.872 54.872 54.965 -0.093 RESID 9 (A): CB 17.562 17.562 17.671 -0.109 RESID 9 (A): H 7.843 7.843 8.060 -0.217 RESID 10 (A): N 121.797 121.797 120.944 0.853 RESID 10 (A): HA 3.950 3.950 4.111 -0.161 RESID 10 (A): C 176.191 176.191 179.641 -3.450 RESID 10 (A): CA 54.600 54.600 54.674 -0.074 RESID 10 (A): CB 17.562 17.562 18.138 -0.576 RESID 10 (A): H 8.212 8.212 7.834 0.378 RESID 11 (L): N 119.442 119.442 120.432 -0.990 RESID 11 (L): HA 3.937 3.937 3.810 0.127 RESID 11 (L): C 176.694 176.694 178.603 -1.909 RESID 11 (L): CA 57.800 57.800 57.889 -0.089 RESID 11 (L): CB 41.222 41.222 42.078 -0.856 RESID 11 (L): H 8.065 8.065 7.858 0.207 RESID 12 (V): N 118.323 118.323 119.489 -1.166 RESID 12 (V): HA 3.640 3.640 3.509 0.131 RESID 12 (V): C 176.536 176.536 178.050 -1.514 RESID 12 (V): CA 65.400 65.400 67.697 -2.297 RESID 12 (V): CB 31.135 31.135 31.658 -0.523 RESID 12 (V): H 8.051 8.051 8.415 -0.364 RESID 13 (T): N 118.298 118.298 116.191 2.107 RESID 13 (T): HA 4.660 4.660 3.947 0.713 RESID 13 (T): C 173.734 173.734 176.837 -3.103 RESID 13 (T): CA 66.300 66.300 66.549 -0.249 RESID 13 (T): CB 67.775 67.775 68.451 -0.675 RESID 13 (T): H 7.944 7.944 8.043 -0.099 RESID 14 (F): N 121.328 121.328 120.823 0.505 RESID 14 (F): HA 4.340 4.340 4.183 0.157 RESID 14 (F): C 174.783 174.783 178.093 -3.310 RESID 14 (F): CA 60.500 60.500 61.976 -1.476 RESID 14 (F): CB 38.626 38.626 38.586 0.040 RESID 14 (F): H 8.567 8.567 8.395 0.172 RESID 15 (G): N 106.871 106.871 106.417 0.454 RESID 15 (G): C 172.858 172.858 176.231 -3.373 RESID 15 (G): CA 46.900 46.900 47.042 -0.142 RESID 15 (G): H 8.475 8.475 8.351 0.124 RESID 16 (S): N 116.214 116.214 118.004 -1.790 RESID 16 (S): HA 4.280 4.280 4.152 0.128 RESID 16 (S): CA 60.300 60.300 61.837 -1.537 RESID 16 (S): CB 62.879 62.879 63.045 -0.166 RESID 16 (S): H 7.963 7.963 8.382 -0.419 RESID 17 (I): N 121.024 121.024 121.574 -0.550 RESID 17 (I): HA 3.946 3.946 3.727 0.219 RESID 17 (I): C 173.935 173.935 177.814 -3.879 RESID 17 (I): CA 63.100 63.100 64.674 -1.574 RESID 17 (I): CB 38.107 38.107 38.135 -0.028 RESID 17 (I): H 7.676 7.676 8.302 -0.626 RESID 18 (F): N 117.142 117.142 119.565 -2.423 RESID 18 (F): HA 4.430 4.430 4.219 0.211 RESID 18 (F): C 173.504 173.504 177.306 -3.802 RESID 18 (F): CA 58.500 58.500 60.759 -2.259 RESID 18 (F): CB 38.774 38.774 39.140 -0.366 RESID 18 (F): H 7.703 7.703 8.153 -0.450 RESID 19 (G): N 107.303 107.303 104.172 3.131 RESID 19 (G): C 171.593 171.593 173.960 -2.367 RESID 19 (G): CA 45.600 45.600 45.169 0.431 RESID 19 (G): H 7.722 7.722 7.770 -0.048 RESID 20 (Y): N 119.862 119.862 119.498 0.364 RESID 20 (Y): HA 4.392 4.392 4.126 0.266 RESID 20 (Y): C 173.174 173.174 173.948 -0.774 RESID 20 (Y): CA 58.500 58.500 58.890 -0.390 RESID 20 (Y): CB 38.404 38.404 36.947 1.458 RESID 20 (Y): H 7.880 7.880 7.901 -0.021 RESID 21 (K): N 122.335 122.335 127.832 -5.497 RESID 21 (K): HA 4.390 4.390 4.585 -0.195 RESID 21 (K): C 173.547 173.547 177.085 -3.538 RESID 21 (K): CA 55.800 55.800 55.300 0.500 RESID 21 (K): CB 32.396 32.396 35.197 -2.801 RESID 21 (K): H 7.934 7.934 8.030 -0.096 RESID 22 (R): N 120.612 120.612 119.012 1.600 RESID 22 (R): C 173.547 173.547 175.940 -2.393 RESID 22 (R): CA 55.834 55.834 58.121 -2.287 RESID 22 (R): CB 30.101 30.101 29.762 0.339 RESID 22 (R): H 7.905 7.905 8.718 -0.813 RESID 23 (R): N 121.748 121.748 117.392 4.356 RESID 23 (R): HA 4.310 4.310 4.451 -0.141 RESID 23 (R): C 173.863 173.863 175.567 -1.704 RESID 23 (R): CA 55.800 55.800 55.769 0.031 RESID 23 (R): CB 30.245 30.245 31.664 -1.419 RESID 23 (R): H 8.175 8.175 8.211 -0.036 RESID 24 (G): N 109.528 109.528 108.418 1.110 RESID 24 (G): C 171.752 171.752 174.229 -2.477 RESID 24 (G): CA 44.900 44.900 44.944 -0.044 RESID 24 (G): H 8.264 8.264 8.527 -0.263 RESID 25 (G): N 108.563 108.563 109.787 -1.224 RESID 25 (G): C 171.701 171.701 174.087 -2.386 RESID 25 (G): CA 44.600 44.600 44.296 0.304 RESID 25 (G): H 8.208 8.208 7.958 0.249 RESID 26 (V): N 121.164 121.164 115.266 5.898 RESID 26 (V): HA 4.010 4.010 3.839 0.171 RESID 26 (V): C 175.888 175.888 173.840 2.048 RESID 26 (V): CA 63.900 63.900 61.920 1.980 RESID 26 (V): CB 30.690 30.690 30.906 -0.216 RESID 26 (V): H 8.485 8.485 8.117 0.368 RESID 27 (P): C 177.660 177.660 178.145 -0.485 RESID 27 (P): CA 61.847 61.847 62.955 -1.108 RESID 28 (S): N 116.023 116.023 114.502 1.521 RESID 28 (S): HA 4.280 4.280 4.044 0.236 RESID 28 (S): CA 61.100 61.100 60.493 0.607 RESID 28 (S): H 7.948 7.948 8.564 -0.616 RESID 29 (L): N 124.029 124.029 122.374 1.655 RESID 29 (L): HA 4.170 4.170 3.990 0.180 RESID 29 (L): C 176.132 176.132 178.422 -2.290 RESID 29 (L): CA 57.500 57.500 57.910 -0.409 RESID 29 (L): CB 42.038 42.038 41.772 0.266 RESID 29 (L): H 8.201 8.201 8.257 -0.056 RESID 30 (I): N 117.098 117.098 117.957 -0.859 RESID 30 (I): HA 4.370 4.370 3.627 0.743 RESID 30 (I): C 176.478 176.478 177.732 -1.254 RESID 30 (I): CA 63.079 63.079 65.447 -2.368 RESID 30 (I): CB 36.973 36.973 37.221 -0.248 RESID 30 (I): H 7.662 7.662 7.487 0.175 RESID 31 (A): N 122.447 122.447 121.702 0.745 RESID 31 (A): HA 4.034 4.034 3.942 0.092 RESID 31 (A): C 177.067 177.067 179.714 -2.647 RESID 31 (A): CA 55.962 55.962 55.160 0.802 RESID 31 (A): CB 17.856 17.856 17.711 0.145 RESID 31 (A): H 8.096 8.096 7.976 0.120 RESID 32 (G): N 104.056 104.056 106.707 -2.651 RESID 32 (G): C 174.251 174.251 176.450 -2.199 RESID 32 (G): CA 46.500 46.500 46.783 -0.283 RESID 32 (G): H 8.123 8.123 8.127 -0.004 RESID 33 (L): N 123.250 123.250 122.674 0.576 RESID 33 (L): HA 3.857 3.857 4.181 -0.324 RESID 33 (L): C 176.033 176.033 178.829 -2.796 RESID 33 (L): CA 56.668 56.668 57.256 -0.588 RESID 33 (L): CB 41.721 41.721 42.201 -0.480 RESID 33 (L): H 7.914 7.914 8.144 -0.230 RESID 34 (F): N 119.757 119.757 120.104 -0.347 RESID 34 (F): HA 4.200 4.200 4.095 0.105 RESID 34 (F): C 174.374 174.374 178.026 -3.652 RESID 34 (F): CA 59.876 59.876 62.751 -2.875 RESID 34 (F): CB 38.834 38.834 38.649 0.185 RESID 34 (F): H 8.287 8.287 8.485 -0.198 RESID 35 (V): N 117.791 117.791 118.071 -0.280 RESID 35 (V): HA 3.610 3.610 3.710 -0.100 RESID 35 (V): C 176.205 176.205 178.420 -2.215 RESID 35 (V): CA 64.559 64.559 66.697 -2.138 RESID 35 (V): CB 31.432 31.432 30.814 0.618 RESID 35 (V): H 8.235 8.235 8.495 -0.260 RESID 36 (G): N 108.551 108.551 107.618 0.933 RESID 36 (G): C 173.749 173.749 175.851 -2.102 RESID 36 (G): CA 46.083 46.083 47.529 -1.446 RESID 36 (G): H 8.178 8.178 8.257 -0.079 RESID 37 (C): N 121.173 121.173 120.319 0.854 RESID 37 (C): HA 4.180 4.180 4.008 0.172 RESID 37 (C): C 173.710 173.710 176.999 -3.289 RESID 37 (C): CA 63.000 63.000 62.658 0.342 RESID 37 (C): CB 60.283 60.283 27.367 32.916 RESID 37 (C): H 8.253 8.253 8.183 0.070 RESID 38 (L): N 120.283 120.283 121.816 -1.533 RESID 38 (L): HA 4.060 4.060 3.821 0.239 RESID 38 (L): C 176.679 176.679 178.545 -1.866 RESID 38 (L): CA 56.027 56.027 58.388 -2.361 RESID 38 (L): CB 41.464 41.464 41.783 -0.319 RESID 38 (L): H 7.965 7.965 7.843 0.122 RESID 39 (A): N 122.249 122.249 120.864 1.385 RESID 39 (A): HA 4.142 4.142 4.067 0.075 RESID 39 (A): C 177.915 177.915 179.722 -1.807 RESID 39 (A): CA 53.717 53.717 55.150 -1.433 RESID 39 (A): CB 17.985 17.985 18.160 -0.175 RESID 39 (A): H 8.066 8.066 8.221 -0.155 RESID 40 (G): N 107.377 107.377 107.667 -0.290 RESID 40 (G): C 172.527 172.527 175.753 -3.226 RESID 40 (G): CA 45.450 45.450 47.278 -1.828 RESID 40 (G): H 8.172 8.172 8.265 -0.093 RESID 41 (Y): N 122.409 122.409 124.584 -2.175 RESID 41 (Y): HA 3.799 3.799 4.052 -0.253 RESID 41 (Y): C 174.208 174.208 178.022 -3.814 RESID 41 (Y): CA 59.245 59.245 61.281 -2.036 RESID 41 (Y): CB 37.936 37.936 38.093 -0.157 RESID 41 (Y): H 7.800 7.800 8.101 -0.301 RESID 42 (G): N 106.935 106.935 105.977 0.958 RESID 42 (G): C 172.642 172.642 175.687 -3.045 RESID 42 (G): CA 46.265 46.265 47.077 -0.812 RESID 42 (G): H 8.199 8.199 8.383 -0.184 RESID 43 (A): N 123.018 123.018 126.096 -3.078 RESID 43 (A): HA 4.150 4.150 4.475 -0.325 RESID 43 (A): C 176.398 176.398 179.782 -3.384 RESID 43 (A): CA 52.883 52.883 54.457 -1.574 RESID 43 (A): CB 18.241 18.241 18.478 -0.237 RESID 43 (A): H 7.758 7.758 8.331 -0.573 RESID 44 (Y): N 119.664 119.664 118.423 1.241 RESID 44 (Y): HA 4.318 4.318 4.286 0.032 RESID 44 (Y): C 174.180 174.180 177.020 -2.840 RESID 44 (Y): CA 58.593 58.593 60.688 -2.095 RESID 44 (Y): CB 38.192 38.192 38.554 -0.362 RESID 44 (Y): H 7.920 7.920 7.987 -0.067 RESID 45 (R): N 119.516 119.516 118.563 0.953 RESID 45 (R): HA 3.930 3.930 4.137 -0.207 RESID 45 (R): C 174.423 174.423 175.478 -1.055 RESID 45 (R): CA 56.027 56.027 57.439 -1.412 RESID 45 (R): CB 30.173 30.173 32.291 -2.118 RESID 45 (R): H 7.956 7.956 7.832 0.124 RESID 46 (V): N 116.437 116.437 114.933 1.504 RESID 46 (V): HA 4.060 4.060 4.249 -0.189 RESID 46 (V): C 173.806 173.806 173.928 -0.122 RESID 46 (V): CA 62.300 62.300 62.272 0.028 RESID 46 (V): CB 31.521 31.521 34.027 -2.506 RESID 46 (V): H 7.489 7.489 8.387 -0.898 RESID 47 (S): N 117.185 117.185 117.404 -0.219 RESID 47 (S): HA 4.401 4.401 4.146 0.255 RESID 47 (S): C 172.074 172.074 173.412 -1.338 RESID 47 (S): CA 58.133 58.133 59.013 -0.880 RESID 47 (S): CB 63.468 63.468 62.992 0.476 RESID 47 (S): H 7.728 7.728 8.657 -0.929 RESID 48 (N): N 121.049 121.049 120.026 1.023 RESID 48 (N): HA 4.590 4.590 4.369 0.221 RESID 48 (N): CA 53.600 53.600 53.842 -0.242 RESID 48 (N): CB 38.641 38.641 37.417 1.224 RESID 48 (N): H 8.228 8.228 8.582 -0.354 RESID 49 (D): N 120.276 120.276 117.355 2.921 RESID 49 (D): HA 4.530 4.530 4.109 0.421 RESID 49 (D): CA 54.202 54.202 56.044 -1.842 RESID 49 (D): CB 40.374 40.374 39.659 0.715 RESID 49 (D): H 8.192 8.192 8.600 -0.408 RESID 50 (K): N 120.660 120.660 118.766 1.894 RESID 50 (K): HA 4.200 4.200 3.885 0.315 RESID 50 (K): C 173.474 173.474 175.167 -1.693 RESID 50 (K): CA 56.300 56.300 57.319 -1.019 RESID 50 (K): CB 32.034 32.034 31.530 0.504 RESID 50 (K): H 8.003 8.003 8.248 -0.245 RESID 51 (R): N 121.278 121.278 119.660 1.618 RESID 51 (R): HA 4.200 4.200 4.478 -0.278 RESID 51 (R): C 173.303 173.303 173.841 -0.538 RESID 51 (R): CA 56.283 56.283 55.580 0.703 RESID 51 (R): CB 30.238 30.238 32.664 -2.426 RESID 51 (R): H 8.091 8.091 8.039 0.052 RESID 52 (D): N 121.185 121.185 124.808 -3.623 RESID 52 (D): HA 4.615 4.615 5.033 -0.418 RESID 52 (D): C 173.777 173.777 174.829 -1.052 RESID 52 (D): CA 53.979 53.979 53.807 0.172 RESID 52 (D): CB 40.245 40.245 41.240 -0.995 RESID 52 (D): H 8.261 8.261 8.751 -0.490 RESID 53 (V): N 121.902 121.902 118.884 3.018 RESID 53 (V): HA 3.950 3.950 4.160 -0.210 RESID 53 (V): C 173.279 173.279 175.304 -2.025 RESID 53 (V): CA 63.176 63.176 64.555 -1.379 RESID 53 (V): CB 32.099 32.099 32.635 -0.536 RESID 53 (V): H 7.997 7.997 7.760 0.237 RESID 54 (K): N 123.522 123.522 120.739 2.783 RESID 54 (K): HA 4.260 4.260 4.364 -0.104 RESID 54 (K): C 174.481 174.481 178.294 -3.813 RESID 54 (K): CA 56.347 56.347 59.312 -2.965 RESID 54 (K): CB 32.099 32.099 32.586 -0.487 RESID 54 (K): H 8.054 8.054 8.292 -0.238 RESID 55 (V): N 120.647 120.647 118.519 2.128 RESID 55 (V): HA 3.947 3.947 3.873 0.074 RESID 55 (V): C 174.955 174.955 177.838 -2.883 RESID 55 (V): CA 64.600 64.600 65.559 -0.960 RESID 55 (V): CB 31.877 31.877 30.626 1.251 RESID 55 (V): H 8.225 8.225 8.198 0.027 RESID 56 (S): N 117.785 117.785 115.479 2.306 RESID 56 (S): HA 4.390 4.390 4.143 0.247 RESID 56 (S): C 172.300 172.300 176.929 -4.629 RESID 56 (S): CA 60.000 60.000 62.075 -2.075 RESID 56 (S): CB 62.879 62.879 62.556 0.323 RESID 56 (S): H 8.260 8.260 8.295 -0.035 RESID 57 (L): N 123.318 123.318 122.231 1.087 RESID 57 (L): HA 4.090 4.090 4.018 0.072 RESID 57 (L): C 175.932 175.932 178.811 -2.879 RESID 57 (L): CA 57.502 57.502 57.712 -0.210 RESID 57 (L): CB 41.721 41.721 41.892 -0.172 RESID 57 (L): H 8.091 8.091 7.865 0.226 RESID 58 (F): N 118.020 118.020 118.396 -0.376 RESID 58 (F): HA 4.330 4.330 4.262 0.068 RESID 58 (F): C 174.912 174.912 178.149 -3.237 RESID 58 (F): CA 60.600 60.600 62.082 -1.482 RESID 58 (F): CB 38.552 38.552 38.841 -0.289 RESID 58 (F): H 8.066 8.066 8.479 -0.413 RESID 59 (T): N 115.324 115.324 117.408 -2.084 RESID 59 (T): HA 4.310 4.310 4.178 0.132 RESID 59 (T): C 173.380 173.380 176.394 -3.014 RESID 59 (T): CA 66.313 66.313 67.686 -1.373 RESID 59 (T): CB 67.700 67.700 68.937 -1.237 RESID 59 (T): H 8.287 8.287 8.412 -0.125 RESID 60 (A): N 123.621 123.621 124.553 -0.932 RESID 60 (A): HA 4.280 4.280 4.155 0.125 RESID 60 (A): C 176.978 176.978 179.163 -2.185 RESID 60 (A): CA 55.100 55.100 55.180 -0.080 RESID 60 (A): CB 17.728 17.728 18.081 -0.353 RESID 60 (A): H 7.983 7.983 8.268 -0.285 RESID 61 (F): N 118.520 118.520 119.761 -1.241 RESID 61 (F): HA 4.260 4.260 3.973 0.287 RESID 61 (F): C 175.369 175.369 176.996 -1.627 RESID 61 (F): CA 60.179 60.179 62.359 -2.180 RESID 61 (F): CB 38.706 38.706 39.143 -0.437 RESID 61 (F): H 8.007 8.007 8.298 -0.291 RESID 62 (F): N 122.314 122.314 118.537 3.777 RESID 62 (F): HA 4.000 4.000 4.429 -0.429 RESID 62 (F): C 174.697 174.697 178.421 -3.724 RESID 62 (F): CA 60.517 60.517 61.280 -0.763 RESID 62 (F): CB 38.770 38.770 38.909 -0.139 RESID 62 (F): H 8.546 8.546 8.437 0.109 RESID 63 (L): N 119.399 119.399 120.971 -1.572 RESID 63 (L): HA 3.870 3.870 3.944 -0.074 RESID 63 (L): C 175.774 175.774 178.928 -3.154 RESID 63 (L): CA 56.925 56.925 57.900 -0.975 RESID 63 (L): CB 41.207 41.207 40.886 0.321 RESID 63 (L): H 8.396 8.396 8.304 0.092 RESID 64 (A): N 120.221 120.221 120.498 -0.277 RESID 64 (A): HA 3.960 3.960 3.795 0.165 RESID 64 (A): C 177.267 177.267 179.332 -2.065 RESID 64 (A): CA 54.600 54.600 55.471 -0.871 RESID 64 (A): CB 17.784 17.784 18.141 -0.357 RESID 64 (A): H 8.025 8.025 8.282 -0.257 RESID 65 (T): N 113.648 113.648 111.338 2.310 RESID 65 (T): HA 3.980 3.980 3.874 0.106 RESID 65 (T): CA 66.291 66.291 65.609 0.682 RESID 65 (T): CB 67.914 67.914 68.675 -0.761 RESID 65 (T): H 7.717 7.717 7.980 -0.263 RESID 66 (I): N 120.291 120.291 120.253 0.038 RESID 66 (I): HA 3.740 3.740 3.891 -0.151 RESID 66 (I): C 174.951 174.951 177.122 -2.171 RESID 66 (I): CA 64.880 64.880 63.595 1.285 RESID 66 (I): CB 37.166 37.166 38.291 -1.125 RESID 66 (I): H 7.738 7.738 7.899 -0.161 RESID 67 (M): N 117.618 117.618 118.409 -0.791 RESID 67 (M): HA 4.220 4.220 4.479 -0.259 RESID 67 (M): C 175.142 175.142 177.009 -1.867 RESID 67 (M): CA 56.723 56.723 56.724 -0.001 RESID 67 (M): CB 31.951 31.951 34.678 -2.727 RESID 67 (M): H 7.823 7.823 8.124 -0.301 RESID 68 (G): N 107.110 107.110 107.069 0.041 RESID 68 (G): C 172.260 172.260 173.175 -0.915 RESID 68 (G): CA 45.800 45.800 44.494 1.306 RESID 68 (G): H 7.937 7.937 8.570 -0.633 RESID 69 (V): N 120.431 120.431 120.883 -0.452 RESID 69 (V): HA 4.220 4.220 4.310 -0.090 RESID 69 (V): CA 63.900 63.900 61.129 2.771 RESID 69 (V): CB 31.506 31.506 32.267 -0.761 RESID 69 (V): H 7.697 7.697 7.416 0.281 RESID 70 (R): N 121.420 121.420 129.673 -8.253 RESID 70 (R): HA 3.810 3.810 4.330 -0.520 RESID 70 (R): CA 56.400 56.400 55.223 1.177 RESID 70 (R): CB 30.097 30.097 28.975 1.122 RESID 70 (R): H 7.889 7.889 8.676 -0.787 RESID 71 (F): N 119.949 119.949 122.555 -2.606 RESID 71 (F): HA 4.510 4.510 4.146 0.364 RESID 71 (F): CA 58.600 58.600 58.802 -0.202 RESID 71 (F): CB 39.145 39.145 38.238 0.907 RESID 71 (F): H 8.101 8.101 7.834 0.267 RESID 72 (K): N 122.193 122.193 121.999 0.194 RESID 72 (K): CA 56.800 56.800 56.986 -0.187 RESID 72 (K): CB 32.322 32.322 33.043 -0.721 RESID 72 (K): H 8.090 8.090 8.110 -0.020 RESID 73 (R): N 119.650 119.650 123.209 -3.559 RESID 73 (R): CA 56.089 56.089 56.938 -0.849 RESID 73 (R): CB 30.171 30.171 31.127 -0.956 RESID 73 (R): H 8.052 8.052 8.657 -0.605 RESID 74 (S): N 115.734 115.734 115.373 0.361 RESID 74 (S): CA 58.355 58.355 57.306 1.049 RESID 74 (S): CB 63.404 63.404 64.076 -0.672 RESID 74 (S): H 7.912 7.912 7.890 0.022 RESID 75 (K): N 122.370 122.370 123.513 -1.143 RESID 75 (K): CA 56.135 56.135 58.512 -2.377 RESID 75 (K): CB 32.175 32.175 32.791 -0.616 RESID 75 (K): H 8.067 8.067 8.645 -0.578 RESID 77 (I): N 119.592 119.592 119.351 0.241 RESID 77 (I): HA 3.810 3.810 3.933 -0.123 RESID 77 (I): CA 64.900 64.900 62.411 2.489 RESID 77 (I): CB 39.145 39.145 37.062 2.083 RESID 77 (I): H 7.837 7.837 8.740 -0.903 RESID 78 (M): N 121.645 121.645 117.456 4.189 RESID 78 (M): CA 52.982 52.982 56.769 -3.787 RESID 78 (M): CB 32.173 32.173 32.052 0.121 RESID 78 (M): H 7.950 7.950 8.020 -0.070 RESID 79 (P): HA 4.140 4.140 4.502 -0.362 RESID 79 (P): C 173.921 173.921 177.892 -3.971 RESID 79 (P): CA 62.800 62.800 65.019 -2.219 RESID 79 (P): CB 31.136 31.136 31.366 -0.230 RESID 80 (A): N 124.431 124.431 122.410 2.021 RESID 80 (A): HA 4.400 4.400 4.068 0.332 RESID 80 (A): C 176.234 176.234 179.917 -3.683 RESID 80 (A): CA 53.300 53.300 54.858 -1.558 RESID 80 (A): CB 18.498 18.498 17.927 0.571 RESID 80 (A): H 8.320 8.320 8.344 -0.024 RESID 81 (G): N 106.834 106.834 107.482 -0.648 RESID 81 (G): C 172.398 172.398 176.543 -4.145 RESID 81 (G): CA 45.600 45.600 47.163 -1.563 RESID 81 (G): H 8.458 8.458 8.548 -0.090 RESID 82 (L): N 121.043 121.043 122.078 -1.035 RESID 82 (L): HA 4.200 4.200 3.941 0.259 RESID 82 (L): C 174.783 174.783 178.975 -4.192 RESID 82 (L): CA 56.300 56.300 58.127 -1.827 RESID 82 (L): CB 42.106 42.106 41.669 0.437 RESID 82 (L): H 7.687 7.687 7.840 -0.153 RESID 83 (V): N 114.737 114.737 118.798 -4.061 RESID 83 (V): HA 3.980 3.980 3.575 0.405 RESID 83 (V): C 173.634 173.634 177.836 -4.202 RESID 83 (V): CA 62.400 62.400 66.357 -3.957 RESID 83 (V): CB 31.585 31.585 30.957 0.628 RESID 83 (V): H 7.602 7.602 7.555 0.047 RESID 84 (A): N 124.320 124.320 121.549 2.771 RESID 84 (A): HA 4.150 4.150 4.157 -0.007 RESID 84 (A): C 175.746 175.746 179.899 -4.153 RESID 84 (A): CA 53.300 53.300 55.169 -1.869 RESID 84 (A): CB 18.241 18.241 17.946 0.295 RESID 84 (A): H 7.891 7.891 8.408 -0.517 RESID 85 (G): N 106.807 106.807 108.549 -1.742 RESID 85 (G): C 171.752 171.752 175.608 -3.856 RESID 85 (G): CA 45.249 45.249 46.809 -1.560 RESID 85 (G): H 8.204 8.204 8.085 0.119 RESID 86 (L): N 121.266 121.266 122.125 -0.859 RESID 86 (L): HA 4.380 4.380 4.021 0.359 RESID 86 (L): C 173.702 173.702 178.755 -5.053 RESID 86 (L): CA 55.000 55.000 57.878 -2.878 RESID 86 (L): CB 42.298 42.298 41.728 0.570 RESID 86 (L): H 7.718 7.718 8.167 -0.449 RESID 87 (S): N 115.658 115.658 114.782 0.876 RESID 87 (S): HA 4.370 4.370 4.158 0.212 RESID 87 (S): C 172.479 172.479 176.839 -4.360 RESID 87 (S): CA 57.200 57.200 61.717 -4.517 RESID 87 (S): CB 64.174 64.174 62.671 1.503 RESID 87 (S): H 7.659 7.659 8.027 -0.368 RESID 88 (L): N 123.720 123.720 122.685 1.035 RESID 88 (L): HA 4.600 4.600 3.904 0.696 RESID 88 (L): C 175.932 175.932 178.980 -3.048 RESID 88 (L): CA 57.600 57.600 58.399 -0.799 RESID 88 (L): CB 41.400 41.400 41.880 -0.480 RESID 88 (L): H 8.733 8.733 8.225 0.508 RESID 89 (M): N 116.684 116.684 116.932 -0.248 RESID 89 (M): HA 4.280 4.280 3.917 0.363 RESID 89 (M): C 175.789 175.789 178.608 -2.819 RESID 89 (M): CA 56.915 56.915 58.449 -1.534 RESID 89 (M): CB 31.007 31.007 31.808 -0.801 RESID 89 (M): H 8.342 8.342 8.208 0.134 RESID 90 (M): N 119.182 119.182 119.772 -0.590 RESID 90 (M): HA 4.110 4.110 4.012 0.098 RESID 90 (M): C 175.588 175.588 178.657 -3.069 RESID 90 (M): CA 57.951 57.951 59.409 -1.458 RESID 90 (M): CB 32.226 32.226 32.501 -0.275 RESID 90 (M): H 7.720 7.720 7.988 -0.268 RESID 91 (I): N 119.077 119.077 119.565 -0.488 RESID 91 (I): HA 4.110 4.110 3.596 0.514 RESID 91 (I): C 174.634 174.634 178.107 -3.473 RESID 91 (I): CA 64.100 64.100 65.185 -1.085 RESID 91 (I): CB 37.143 37.143 37.627 -0.484 RESID 91 (I): H 7.662 7.662 8.181 -0.519 RESID 92 (L): N 119.646 119.646 118.338 1.308 RESID 92 (L): HA 4.530 4.530 3.991 0.539 RESID 92 (L): C 175.430 175.430 178.943 -3.513 RESID 92 (L): CA 57.800 57.800 58.440 -0.640 RESID 92 (L): CB 40.758 40.758 41.466 -0.708 RESID 92 (L): H 8.142 8.142 8.263 -0.121 RESID 93 (R): N 116.394 116.394 118.497 -2.103 RESID 93 (R): HA 4.140 4.140 4.159 -0.019 RESID 93 (R): C 175.961 175.961 178.663 -2.702 RESID 93 (R): CA 59.100 59.100 58.111 0.988 RESID 93 (R): CB 29.404 29.404 29.893 -0.489 RESID 93 (R): H 7.893 7.893 7.843 0.050 RESID 94 (L): N 119.114 119.114 120.006 -0.892 RESID 94 (L): HA 4.110 4.110 4.088 0.022 RESID 94 (L): C 175.889 175.889 179.020 -3.131 RESID 94 (L): CA 57.300 57.300 58.076 -0.776 RESID 94 (L): CB 41.296 41.296 41.805 -0.509 RESID 94 (L): H 7.622 7.622 8.214 -0.592 RESID 95 (V): N 117.704 117.704 115.773 1.931 RESID 95 (V): HA 3.530 3.530 3.904 -0.374 RESID 95 (V): C 175.042 175.042 177.212 -2.170 RESID 95 (V): CA 66.419 66.419 65.388 1.031 RESID 95 (V): CB 31.357 31.357 31.313 0.044 RESID 95 (V): H 8.026 8.026 7.612 0.414 RESID 96 (L): N 117.185 117.185 121.098 -3.913 RESID 96 (L): HA 3.980 3.980 4.012 -0.032 RESID 96 (L): C 176.579 176.579 178.678 -2.099 RESID 96 (L): CA 56.800 56.800 57.736 -0.936 RESID 96 (L): CB 40.951 40.951 41.050 -0.099 RESID 96 (L): H 7.893 7.893 7.384 0.509 RESID 97 (L): N 118.471 118.471 120.142 -1.671 RESID 97 (L): HA 4.180 4.180 3.894 0.286 RESID 97 (L): C 175.802 175.802 178.911 -3.109 RESID 97 (L): CA 56.300 56.300 57.328 -1.028 RESID 97 (L): CB 41.592 41.592 41.601 -0.009 RESID 97 (L): H 7.545 7.545 7.683 -0.138 RESID 98 (L): N 118.162 118.162 119.303 -1.141 RESID 98 (L): HA 4.230 4.230 4.083 0.147 RESID 98 (L): C 174.174 174.174 177.862 -3.688 RESID 98 (L): CA 56.283 56.283 57.144 -0.861 RESID 98 (L): CB 42.362 42.362 42.140 0.222 RESID 98 (L): H 7.688 7.688 7.439 0.249 N HA C CA CB H RESID 3 (L): -1.009 ----- 0.302 3.077 -1.453 0.578 RESID 4 (I): -4.180 -0.479 -1.192 3.379 -4.189 -0.237 RESID 5 (G): -6.453 ----- -0.343 2.359 ----- -0.175 RESID 6 (F): 2.099 0.030 -2.335 -0.120 -0.762 -0.424 RESID 7 (G): -0.043 ----- -4.022 -0.491 ----- 0.101 RESID 8 (Y): -1.555 0.064 -3.422 1.086 -0.216 0.406 RESID 9 (A): -0.877 0.086 -0.748 -0.093 -0.109 -0.217 RESID 10 (A): 0.853 -0.161 -3.450 -0.074 -0.576 0.378 RESID 11 (L): -0.990 0.127 -1.909 -0.089 -0.856 0.207 RESID 12 (V): -1.166 0.131 -1.514 -2.297 -0.523 -0.364 RESID 13 (T): 2.107 0.713 -3.103 -0.249 -0.675 -0.099 RESID 14 (F): 0.505 0.157 -3.310 -1.476 0.040 0.172 RESID 15 (G): 0.454 ----- -3.373 -0.142 ----- 0.124 RESID 16 (S): -1.790 0.128 ----- -1.537 -0.166 -0.419 RESID 17 (I): -0.550 0.219 -3.879 -1.574 -0.028 -0.626 RESID 18 (F): -2.423 0.211 -3.802 -2.259 -0.366 -0.450 RESID 19 (G): 3.131 ----- -2.367 0.431 ----- -0.048 RESID 20 (Y): 0.364 0.266 -0.774 -0.390 1.458 -0.021 RESID 21 (K): -5.497 -0.195 -3.538 0.500 -2.801 -0.096 RESID 22 (R): 1.600 ----- -2.393 -2.287 0.339 -0.813 RESID 23 (R): 4.356 -0.141 -1.704 0.031 -1.419 -0.036 RESID 24 (G): 1.110 ----- -2.477 -0.044 ----- -0.263 RESID 25 (G): -1.224 ----- -2.386 0.304 ----- 0.249 RESID 26 (V): 5.898 0.171 2.048 1.980 -0.216 0.368 RESID 27 (P): ----- ----- -0.485 -1.108 ----- ----- RESID 28 (S): 1.521 0.236 ----- 0.607 ----- -0.616 RESID 29 (L): 1.655 0.180 -2.290 -0.409 0.266 -0.056 RESID 30 (I): -0.859 0.743 -1.254 -2.368 -0.248 0.175 RESID 31 (A): 0.745 0.092 -2.647 0.802 0.145 0.120 RESID 32 (G): -2.651 ----- -2.199 -0.283 ----- -0.004 RESID 33 (L): 0.576 -0.324 -2.796 -0.588 -0.480 -0.230 RESID 34 (F): -0.347 0.105 -3.652 -2.875 0.185 -0.198 RESID 35 (V): -0.280 -0.100 -2.215 -2.138 0.618 -0.260 RESID 36 (G): 0.933 ----- -2.102 -1.446 ----- -0.079 RESID 37 (C): 0.854 0.172 -3.289 0.342 32.916 0.070 RESID 38 (L): -1.533 0.239 -1.866 -2.361 -0.319 0.122 RESID 39 (A): 1.385 0.075 -1.807 -1.433 -0.175 -0.155 RESID 40 (G): -0.290 ----- -3.226 -1.828 ----- -0.093 RESID 41 (Y): -2.175 -0.253 -3.814 -2.036 -0.157 -0.301 RESID 42 (G): 0.958 ----- -3.045 -0.812 ----- -0.184 RESID 43 (A): -3.078 -0.325 -3.384 -1.574 -0.237 -0.573 RESID 44 (Y): 1.241 0.032 -2.840 -2.095 -0.362 -0.067 RESID 45 (R): 0.953 -0.207 -1.055 -1.412 -2.118 0.124 RESID 46 (V): 1.504 -0.189 -0.122 0.028 -2.506 -0.898 RESID 47 (S): -0.219 0.255 -1.338 -0.880 0.476 -0.929 RESID 48 (N): 1.023 0.221 ----- -0.242 1.224 -0.354 RESID 49 (D): 2.921 0.421 ----- -1.842 0.715 -0.408 RESID 50 (K): 1.894 0.315 -1.693 -1.019 0.504 -0.245 RESID 51 (R): 1.618 -0.278 -0.538 0.703 -2.426 0.052 RESID 52 (D): -3.623 -0.418 -1.052 0.172 -0.995 -0.490 RESID 53 (V): 3.018 -0.210 -2.025 -1.379 -0.536 0.237 RESID 54 (K): 2.783 -0.104 -3.813 -2.965 -0.487 -0.238 RESID 55 (V): 2.128 0.074 -2.883 -0.960 1.251 0.027 RESID 56 (S): 2.306 0.247 -4.629 -2.075 0.323 -0.035 RESID 57 (L): 1.087 0.072 -2.879 -0.210 -0.172 0.226 RESID 58 (F): -0.376 0.068 -3.237 -1.482 -0.289 -0.413 RESID 59 (T): -2.084 0.132 -3.014 -1.373 -1.237 -0.125 RESID 60 (A): -0.932 0.125 -2.185 -0.080 -0.353 -0.285 RESID 61 (F): -1.241 0.287 -1.627 -2.180 -0.437 -0.291 RESID 62 (F): 3.777 -0.429 -3.724 -0.763 -0.139 0.109 RESID 63 (L): -1.572 -0.074 -3.154 -0.975 0.321 0.092 RESID 64 (A): -0.277 0.165 -2.065 -0.871 -0.357 -0.257 RESID 65 (T): 2.310 0.106 ----- 0.682 -0.761 -0.263 RESID 66 (I): 0.038 -0.151 -2.171 1.285 -1.125 -0.161 RESID 67 (M): -0.791 -0.259 -1.867 -0.001 -2.727 -0.301 RESID 68 (G): 0.041 ----- -0.915 1.306 ----- -0.633 RESID 69 (V): -0.452 -0.090 ----- 2.771 -0.761 0.281 RESID 70 (R): -8.253 -0.520 ----- 1.177 1.122 -0.787 RESID 71 (F): -2.606 0.364 ----- -0.202 0.907 0.267 RESID 72 (K): 0.194 ----- ----- -0.187 -0.721 -0.020 RESID 73 (R): -3.559 ----- ----- -0.849 -0.956 -0.605 RESID 74 (S): 0.361 ----- ----- 1.049 -0.672 0.022 RESID 75 (K): -1.143 ----- ----- -2.377 -0.616 -0.578 RESID 77 (I): 0.241 -0.123 ----- 2.489 2.083 -0.903 RESID 78 (M): 4.189 ----- ----- -3.787 0.121 -0.070 RESID 79 (P): ----- -0.362 -3.971 -2.219 -0.230 ----- RESID 80 (A): 2.021 0.332 -3.683 -1.558 0.571 -0.024 RESID 81 (G): -0.648 ----- -4.145 -1.563 ----- -0.090 RESID 82 (L): -1.035 0.259 -4.192 -1.827 0.437 -0.153 RESID 83 (V): -4.061 0.405 -4.202 -3.957 0.628 0.047 RESID 84 (A): 2.771 -0.007 -4.153 -1.869 0.295 -0.517 RESID 85 (G): -1.742 ----- -3.856 -1.560 ----- 0.119 RESID 86 (L): -0.859 0.359 -5.053 -2.878 0.570 -0.449 RESID 87 (S): 0.876 0.212 -4.360 -4.517 1.503 -0.368 RESID 88 (L): 1.035 0.696 -3.048 -0.799 -0.480 0.508 RESID 89 (M): -0.248 0.363 -2.819 -1.534 -0.801 0.134 RESID 90 (M): -0.590 0.098 -3.069 -1.458 -0.275 -0.268 RESID 91 (I): -0.488 0.514 -3.473 -1.085 -0.484 -0.519 RESID 92 (L): 1.308 0.539 -3.513 -0.640 -0.708 -0.121 RESID 93 (R): -2.103 -0.019 -2.702 0.988 -0.489 0.050 RESID 94 (L): -0.892 0.022 -3.131 -0.776 -0.509 -0.592 RESID 95 (V): 1.931 -0.374 -2.170 1.031 0.044 0.414 RESID 96 (L): -3.913 -0.032 -2.099 -0.936 -0.099 0.509 RESID 97 (L): -1.671 0.286 -3.109 -1.028 -0.009 -0.138 RESID 98 (L): -1.141 0.147 -3.688 -0.861 0.222 0.249 DATA CS_STAT_INFO N RMS: 2.269 ppm Count: 94 Average Difference: 0.122 +/- 2.278 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 100 Average Difference: -0.081 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 2.867 ppm Count: 81 Average Difference: 2.581 +/- 1.257 ppm DATA CS_STAT_INFO CA RMS: 1.627 ppm Count: 96 Average Difference: 0.685 +/- 1.484 ppm DATA CS_STAT_INFO CB RMS: 3.819 ppm Count: 81 Average Difference: -0.060 +/- 3.842 ppm DATA CS_STAT_INFO HN RMS: 0.359 ppm Count: 94 Average Difference: 0.144 +/- 0.331 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.536 120.536 123.114 -2.578 RESID 2 (D): CA 55.918 55.918 53.876 2.042 RESID 2 (D): CB 37.959 37.959 40.548 -2.589 RESID 2 (D): H 7.863 7.863 8.381 -0.518 RESID 3 (L): N 121.414 121.414 122.948 -1.534 RESID 3 (L): C 176.162 176.162 175.525 0.637 RESID 3 (L): CA 57.600 57.600 55.162 2.438 RESID 3 (L): CB 41.657 41.657 42.673 -1.016 RESID 3 (L): H 8.285 8.285 8.101 0.184 RESID 4 (I): N 118.854 118.854 121.212 -2.358 RESID 4 (I): HA 3.740 3.740 4.283 -0.543 RESID 4 (I): C 175.228 175.228 174.989 0.239 RESID 4 (I): CA 64.500 64.500 61.940 2.560 RESID 4 (I): CB 37.102 37.102 39.295 -2.193 RESID 4 (I): H 8.031 8.031 8.260 -0.229 RESID 5 (G): N 107.478 107.478 110.687 -3.209 RESID 5 (G): C 174.424 174.424 173.294 1.130 RESID 5 (G): CA 47.059 47.059 44.592 2.467 RESID 5 (G): H 8.148 8.148 7.995 0.153 RESID 6 (F): N 122.774 122.774 124.896 -2.122 RESID 6 (F): HA 4.480 4.480 4.535 -0.055 RESID 6 (F): C 175.113 175.113 176.611 -1.498 RESID 6 (F): CA 60.017 60.017 59.546 0.471 RESID 6 (F): CB 38.774 38.774 39.456 -0.682 RESID 6 (F): H 8.194 8.194 8.637 -0.443 RESID 7 (G): N 107.938 107.938 108.139 -0.201 RESID 7 (G): C 171.838 171.838 175.981 -4.143 RESID 7 (G): CA 47.100 47.100 47.626 -0.526 RESID 7 (G): H 8.697 8.697 8.693 0.004 RESID 8 (Y): N 121.785 121.785 123.144 -1.359 RESID 8 (Y): HA 4.150 4.150 4.117 0.033 RESID 8 (Y): C 174.180 174.180 177.619 -3.439 RESID 8 (Y): CA 61.300 61.300 61.209 0.091 RESID 8 (Y): CB 37.959 37.959 38.300 -0.341 RESID 8 (Y): H 8.710 8.710 8.374 0.336 RESID 9 (A): N 120.233 120.233 120.523 -0.290 RESID 9 (A): HA 3.950 3.950 3.927 0.023 RESID 9 (A): C 178.059 178.059 178.764 -0.705 RESID 9 (A): CA 54.872 54.872 55.063 -0.191 RESID 9 (A): CB 17.562 17.562 17.622 -0.060 RESID 9 (A): H 7.843 7.843 8.235 -0.392 RESID 10 (A): N 121.797 121.797 121.513 0.284 RESID 10 (A): HA 3.950 3.950 4.160 -0.210 RESID 10 (A): C 176.191 176.191 179.910 -3.719 RESID 10 (A): CA 54.600 54.600 54.623 -0.023 RESID 10 (A): CB 17.562 17.562 18.234 -0.672 RESID 10 (A): H 8.212 8.212 7.699 0.513 RESID 11 (L): N 119.442 119.442 120.531 -1.089 RESID 11 (L): HA 3.937 3.937 4.073 -0.136 RESID 11 (L): C 176.694 176.694 179.295 -2.601 RESID 11 (L): CA 57.800 57.800 57.957 -0.157 RESID 11 (L): CB 41.222 41.222 41.051 0.171 RESID 11 (L): H 8.065 8.065 8.004 0.061 RESID 12 (V): N 118.323 118.323 119.352 -1.029 RESID 12 (V): HA 3.640 3.640 3.656 -0.016 RESID 12 (V): C 176.536 176.536 178.296 -1.760 RESID 12 (V): CA 65.400 65.400 66.349 -0.949 RESID 12 (V): CB 31.135 31.135 30.534 0.601 RESID 12 (V): H 8.051 8.051 8.381 -0.330 RESID 13 (T): N 118.298 118.298 116.939 1.359 RESID 13 (T): HA 4.660 4.660 3.873 0.787 RESID 13 (T): C 173.734 173.734 176.624 -2.890 RESID 13 (T): CA 66.300 66.300 67.303 -1.003 RESID 13 (T): CB 67.775 67.775 68.727 -0.952 RESID 13 (T): H 7.944 7.944 8.309 -0.365 RESID 14 (F): N 121.328 121.328 121.520 -0.192 RESID 14 (F): HA 4.340 4.340 4.107 0.233 RESID 14 (F): C 174.783 174.783 177.469 -2.686 RESID 14 (F): CA 60.500 60.500 61.557 -1.057 RESID 14 (F): CB 38.626 38.626 38.778 -0.152 RESID 14 (F): H 8.567 8.567 8.231 0.336 RESID 15 (G): N 106.871 106.871 106.855 0.016 RESID 15 (G): C 172.858 172.858 176.394 -3.536 RESID 15 (G): CA 46.900 46.900 47.580 -0.680 RESID 15 (G): H 8.475 8.475 8.468 0.007 RESID 16 (S): N 116.214 116.214 118.562 -2.348 RESID 16 (S): HA 4.280 4.280 4.038 0.242 RESID 16 (S): CA 60.300 60.300 61.678 -1.378 RESID 16 (S): CB 62.879 62.879 63.146 -0.267 RESID 16 (S): H 7.963 7.963 8.158 -0.195 RESID 17 (I): N 121.024 121.024 121.833 -0.809 RESID 17 (I): HA 3.946 3.946 3.676 0.270 RESID 17 (I): C 173.935 173.935 178.350 -4.415 RESID 17 (I): CA 63.100 63.100 65.141 -2.041 RESID 17 (I): CB 38.107 38.107 37.926 0.181 RESID 17 (I): H 7.676 7.676 8.259 -0.583 RESID 18 (F): N 117.142 117.142 119.348 -2.206 RESID 18 (F): HA 4.430 4.430 4.098 0.332 RESID 18 (F): C 173.504 173.504 177.270 -3.766 RESID 18 (F): CA 58.500 58.500 60.684 -2.184 RESID 18 (F): CB 38.774 38.774 38.899 -0.125 RESID 18 (F): H 7.703 7.703 8.592 -0.889 RESID 19 (G): N 107.303 107.303 105.759 1.544 RESID 19 (G): C 171.593 171.593 174.343 -2.750 RESID 19 (G): CA 45.600 45.600 46.510 -0.910 RESID 19 (G): H 7.722 7.722 7.849 -0.127 RESID 20 (Y): N 119.862 119.862 116.582 3.280 RESID 20 (Y): HA 4.392 4.392 4.382 0.010 RESID 20 (Y): C 173.174 173.174 174.525 -1.351 RESID 20 (Y): CA 58.500 58.500 59.088 -0.588 RESID 20 (Y): CB 38.404 38.404 39.882 -1.478 RESID 20 (Y): H 7.880 7.880 8.005 -0.125 RESID 21 (K): N 122.335 122.335 122.178 0.157 RESID 21 (K): HA 4.390 4.390 4.080 0.310 RESID 21 (K): C 173.547 173.547 175.246 -1.699 RESID 21 (K): CA 55.800 55.800 58.627 -2.827 RESID 21 (K): CB 32.396 32.396 32.990 -0.594 RESID 21 (K): H 7.934 7.934 8.118 -0.184 RESID 22 (R): N 120.612 120.612 118.212 2.400 RESID 22 (R): C 173.547 173.547 174.732 -1.185 RESID 22 (R): CA 55.834 55.834 55.417 0.417 RESID 22 (R): CB 30.101 30.101 29.269 0.832 RESID 22 (R): H 7.905 7.905 8.347 -0.442 RESID 23 (R): N 121.748 121.748 121.550 0.198 RESID 23 (R): HA 4.310 4.310 4.066 0.244 RESID 23 (R): C 173.863 173.863 176.533 -2.670 RESID 23 (R): CA 55.800 55.800 57.934 -2.134 RESID 23 (R): CB 30.245 30.245 30.511 -0.266 RESID 23 (R): H 8.175 8.175 8.431 -0.256 RESID 24 (G): N 109.528 109.528 111.037 -1.509 RESID 24 (G): C 171.752 171.752 173.425 -1.673 RESID 24 (G): CA 44.900 44.900 44.805 0.095 RESID 24 (G): H 8.264 8.264 8.697 -0.433 RESID 25 (G): N 108.563 108.563 107.841 0.722 RESID 25 (G): C 171.701 171.701 173.419 -1.718 RESID 25 (G): CA 44.600 44.600 44.768 -0.168 RESID 25 (G): H 8.208 8.208 7.803 0.405 RESID 26 (V): N 121.164 121.164 119.701 1.463 RESID 26 (V): HA 4.010 4.010 4.111 -0.101 RESID 26 (V): C 175.888 175.888 174.768 1.120 RESID 26 (V): CA 63.900 63.900 63.640 0.260 RESID 26 (V): CB 30.690 30.690 31.927 -1.237 RESID 26 (V): H 8.485 8.485 8.266 0.219 RESID 27 (P): C 177.660 177.660 175.979 1.681 RESID 27 (P): CA 61.847 61.847 63.233 -1.386 RESID 28 (S): N 116.023 116.023 118.608 -2.585 RESID 28 (S): HA 4.280 4.280 4.525 -0.245 RESID 28 (S): CA 61.100 61.100 57.923 3.177 RESID 28 (S): H 7.948 7.948 7.935 0.013 RESID 29 (L): N 124.029 124.029 122.064 1.965 RESID 29 (L): HA 4.170 4.170 3.968 0.202 RESID 29 (L): C 176.132 176.132 178.486 -2.354 RESID 29 (L): CA 57.500 57.500 58.534 -1.034 RESID 29 (L): CB 42.038 42.038 41.597 0.441 RESID 29 (L): H 8.201 8.201 8.612 -0.411 RESID 30 (I): N 117.098 117.098 119.901 -2.803 RESID 30 (I): HA 4.370 4.370 3.675 0.695 RESID 30 (I): C 176.478 176.478 178.227 -1.749 RESID 30 (I): CA 63.079 63.079 63.775 -0.696 RESID 30 (I): CB 36.973 36.973 36.049 0.924 RESID 30 (I): H 7.662 7.662 7.663 -0.001 RESID 31 (A): N 122.447 122.447 121.738 0.709 RESID 31 (A): HA 4.034 4.034 4.098 -0.064 RESID 31 (A): C 177.067 177.067 179.907 -2.840 RESID 31 (A): CA 55.962 55.962 55.114 0.848 RESID 31 (A): CB 17.856 17.856 17.943 -0.087 RESID 31 (A): H 8.096 8.096 8.071 0.025 RESID 32 (G): N 104.056 104.056 106.975 -2.919 RESID 32 (G): C 174.251 174.251 176.258 -2.007 RESID 32 (G): CA 46.500 46.500 46.816 -0.316 RESID 32 (G): H 8.123 8.123 8.089 0.034 RESID 33 (L): N 123.250 123.250 122.801 0.449 RESID 33 (L): HA 3.857 3.857 4.234 -0.377 RESID 33 (L): C 176.033 176.033 178.410 -2.377 RESID 33 (L): CA 56.668 56.668 57.720 -1.052 RESID 33 (L): CB 41.721 41.721 42.203 -0.482 RESID 33 (L): H 7.914 7.914 8.094 -0.180 RESID 34 (F): N 119.757 119.757 120.200 -0.443 RESID 34 (F): HA 4.200 4.200 4.072 0.128 RESID 34 (F): C 174.374 174.374 177.685 -3.311 RESID 34 (F): CA 59.876 59.876 62.670 -2.795 RESID 34 (F): CB 38.834 38.834 39.032 -0.198 RESID 34 (F): H 8.287 8.287 8.287 0.000 RESID 35 (V): N 117.791 117.791 118.378 -0.587 RESID 35 (V): HA 3.610 3.610 3.682 -0.072 RESID 35 (V): C 176.205 176.205 177.895 -1.690 RESID 35 (V): CA 64.559 64.559 67.635 -3.076 RESID 35 (V): CB 31.432 31.432 31.781 -0.349 RESID 35 (V): H 8.235 8.235 8.494 -0.259 RESID 36 (G): N 108.551 108.551 107.221 1.330 RESID 36 (G): C 173.749 173.749 175.738 -1.989 RESID 36 (G): CA 46.083 46.083 47.457 -1.374 RESID 36 (G): H 8.178 8.178 8.117 0.061 RESID 37 (C): N 121.173 121.173 120.087 1.086 RESID 37 (C): HA 4.180 4.180 4.026 0.154 RESID 37 (C): C 173.710 173.710 176.719 -3.009 RESID 37 (C): CA 63.000 63.000 62.767 0.233 RESID 37 (C): CB 60.283 60.283 27.514 32.769 RESID 37 (C): H 8.253 8.253 8.418 -0.165 RESID 38 (L): N 120.283 120.283 121.665 -1.382 RESID 38 (L): HA 4.060 4.060 3.798 0.262 RESID 38 (L): C 176.679 176.679 178.433 -1.754 RESID 38 (L): CA 56.027 56.027 58.230 -2.203 RESID 38 (L): CB 41.464 41.464 41.959 -0.495 RESID 38 (L): H 7.965 7.965 7.921 0.044 RESID 39 (A): N 122.249 122.249 120.131 2.118 RESID 39 (A): HA 4.142 4.142 3.987 0.155 RESID 39 (A): C 177.915 177.915 179.535 -1.620 RESID 39 (A): CA 53.717 53.717 55.350 -1.633 RESID 39 (A): CB 17.985 17.985 17.905 0.080 RESID 39 (A): H 8.066 8.066 8.315 -0.249 RESID 40 (G): N 107.377 107.377 107.832 -0.455 RESID 40 (G): C 172.527 172.527 175.869 -3.342 RESID 40 (G): CA 45.450 45.450 47.243 -1.793 RESID 40 (G): H 8.172 8.172 8.130 0.042 RESID 41 (Y): N 122.409 122.409 124.614 -2.205 RESID 41 (Y): HA 3.799 3.799 4.233 -0.434 RESID 41 (Y): C 174.208 174.208 178.405 -4.197 RESID 41 (Y): CA 59.245 59.245 61.260 -2.015 RESID 41 (Y): CB 37.936 37.936 38.212 -0.275 RESID 41 (Y): H 7.800 7.800 8.632 -0.832 RESID 42 (G): N 106.935 106.935 105.796 1.139 RESID 42 (G): C 172.642 172.642 175.534 -2.892 RESID 42 (G): CA 46.265 46.265 46.851 -0.586 RESID 42 (G): H 8.199 8.199 8.377 -0.178 RESID 43 (A): N 123.018 123.018 124.112 -1.094 RESID 43 (A): HA 4.150 4.150 3.997 0.153 RESID 43 (A): C 176.398 176.398 179.201 -2.803 RESID 43 (A): CA 52.883 52.883 54.639 -1.756 RESID 43 (A): CB 18.241 18.241 18.499 -0.258 RESID 43 (A): H 7.758 7.758 8.346 -0.588 RESID 44 (Y): N 119.664 119.664 119.520 0.144 RESID 44 (Y): HA 4.318 4.318 4.544 -0.226 RESID 44 (Y): C 174.180 174.180 177.327 -3.147 RESID 44 (Y): CA 58.593 58.593 59.382 -0.789 RESID 44 (Y): CB 38.192 38.192 38.245 -0.053 RESID 44 (Y): H 7.920 7.920 8.042 -0.122 RESID 45 (R): N 119.516 119.516 119.735 -0.219 RESID 45 (R): HA 3.930 3.930 3.391 0.539 RESID 45 (R): C 174.423 174.423 176.075 -1.652 RESID 45 (R): CA 56.027 56.027 58.474 -2.447 RESID 45 (R): CB 30.173 30.173 30.750 -0.577 RESID 45 (R): H 7.956 7.956 7.834 0.122 RESID 46 (V): N 116.437 116.437 114.543 1.894 RESID 46 (V): HA 4.060 4.060 3.982 0.078 RESID 46 (V): C 173.806 173.806 173.501 0.305 RESID 46 (V): CA 62.300 62.300 62.822 -0.522 RESID 46 (V): CB 31.521 31.521 31.005 0.516 RESID 46 (V): H 7.489 7.489 7.493 -0.004 RESID 47 (S): N 117.185 117.185 122.221 -5.036 RESID 47 (S): HA 4.401 4.401 4.587 -0.186 RESID 47 (S): C 172.074 172.074 173.441 -1.367 RESID 47 (S): CA 58.133 58.133 58.743 -0.610 RESID 47 (S): CB 63.468 63.468 65.196 -1.728 RESID 47 (S): H 7.728 7.728 8.434 -0.706 RESID 48 (N): N 121.049 121.049 119.945 1.104 RESID 48 (N): HA 4.590 4.590 4.997 -0.407 RESID 48 (N): CA 53.600 53.600 53.541 0.058 RESID 48 (N): CB 38.641 38.641 40.539 -1.899 RESID 48 (N): H 8.228 8.228 7.995 0.233 RESID 49 (D): N 120.276 120.276 118.955 1.321 RESID 49 (D): HA 4.530 4.530 4.563 -0.033 RESID 49 (D): CA 54.202 54.202 54.521 -0.319 RESID 49 (D): CB 40.374 40.374 41.235 -0.861 RESID 49 (D): H 8.192 8.192 8.323 -0.131 RESID 50 (K): N 120.660 120.660 120.061 0.599 RESID 50 (K): HA 4.200 4.200 3.888 0.312 RESID 50 (K): C 173.474 173.474 175.791 -2.317 RESID 50 (K): CA 56.300 56.300 58.776 -2.476 RESID 50 (K): CB 32.034 32.034 31.968 0.066 RESID 50 (K): H 8.003 8.003 8.564 -0.561 RESID 51 (R): N 121.278 121.278 120.418 0.860 RESID 51 (R): HA 4.200 4.200 4.488 -0.288 RESID 51 (R): C 173.303 173.303 173.746 -0.443 RESID 51 (R): CA 56.283 56.283 55.206 1.077 RESID 51 (R): CB 30.238 30.238 33.002 -2.764 RESID 51 (R): H 8.091 8.091 8.123 -0.032 RESID 52 (D): N 121.185 121.185 127.716 -6.531 RESID 52 (D): HA 4.615 4.615 4.546 0.069 RESID 52 (D): C 173.777 173.777 175.581 -1.804 RESID 52 (D): CA 53.979 53.979 55.905 -1.926 RESID 52 (D): CB 40.245 40.245 40.065 0.180 RESID 52 (D): H 8.261 8.261 8.603 -0.342 RESID 53 (V): N 121.902 121.902 120.401 1.501 RESID 53 (V): HA 3.950 3.950 4.135 -0.185 RESID 53 (V): C 173.279 173.279 175.767 -2.488 RESID 53 (V): CA 63.176 63.176 63.952 -0.776 RESID 53 (V): CB 32.099 32.099 33.064 -0.965 RESID 53 (V): H 7.997 7.997 7.881 0.116 RESID 54 (K): N 123.522 123.522 121.892 1.630 RESID 54 (K): HA 4.260 4.260 4.299 -0.039 RESID 54 (K): C 174.481 174.481 178.174 -3.693 RESID 54 (K): CA 56.347 56.347 59.320 -2.973 RESID 54 (K): CB 32.099 32.099 32.250 -0.151 RESID 54 (K): H 8.054 8.054 7.448 0.606 RESID 55 (V): N 120.647 120.647 121.915 -1.268 RESID 55 (V): HA 3.947 3.947 3.466 0.481 RESID 55 (V): C 174.955 174.955 178.248 -3.293 RESID 55 (V): CA 64.600 64.600 66.865 -2.265 RESID 55 (V): CB 31.877 31.877 31.371 0.506 RESID 55 (V): H 8.225 8.225 8.183 0.042 RESID 56 (S): N 117.785 117.785 114.216 3.569 RESID 56 (S): HA 4.390 4.390 4.225 0.165 RESID 56 (S): C 172.300 172.300 176.536 -4.236 RESID 56 (S): CA 60.000 60.000 62.213 -2.213 RESID 56 (S): CB 62.879 62.879 62.781 0.098 RESID 56 (S): H 8.260 8.260 8.127 0.133 RESID 57 (L): N 123.318 123.318 121.098 2.220 RESID 57 (L): HA 4.090 4.090 4.073 0.017 RESID 57 (L): C 175.932 175.932 178.693 -2.761 RESID 57 (L): CA 57.502 57.502 58.140 -0.638 RESID 57 (L): CB 41.721 41.721 42.093 -0.372 RESID 57 (L): H 8.091 8.091 7.521 0.570 RESID 58 (F): N 118.020 118.020 118.024 -0.004 RESID 58 (F): HA 4.330 4.330 4.539 -0.209 RESID 58 (F): C 174.912 174.912 178.135 -3.223 RESID 58 (F): CA 60.600 60.600 61.384 -0.784 RESID 58 (F): CB 38.552 38.552 38.641 -0.089 RESID 58 (F): H 8.066 8.066 8.311 -0.245 RESID 59 (T): N 115.324 115.324 117.806 -2.482 RESID 59 (T): HA 4.310 4.310 4.087 0.223 RESID 59 (T): C 173.380 173.380 176.359 -2.979 RESID 59 (T): CA 66.313 66.313 67.723 -1.410 RESID 59 (T): CB 67.700 67.700 68.915 -1.216 RESID 59 (T): H 8.287 8.287 8.278 0.009 RESID 60 (A): N 123.621 123.621 124.258 -0.637 RESID 60 (A): HA 4.280 4.280 4.071 0.209 RESID 60 (A): C 176.978 176.978 178.583 -1.605 RESID 60 (A): CA 55.100 55.100 55.300 -0.200 RESID 60 (A): CB 17.728 17.728 18.349 -0.621 RESID 60 (A): H 7.983 7.983 8.685 -0.702 RESID 61 (F): N 118.520 118.520 120.418 -1.898 RESID 61 (F): HA 4.260 4.260 4.078 0.182 RESID 61 (F): C 175.369 175.369 176.745 -1.376 RESID 61 (F): CA 60.179 60.179 61.331 -1.152 RESID 61 (F): CB 38.706 38.706 38.874 -0.168 RESID 61 (F): H 8.007 8.007 8.265 -0.258 RESID 62 (F): N 122.314 122.314 119.198 3.116 RESID 62 (F): HA 4.000 4.000 3.717 0.283 RESID 62 (F): C 174.697 174.697 177.064 -2.367 RESID 62 (F): CA 60.517 60.517 61.280 -0.763 RESID 62 (F): CB 38.770 38.770 39.086 -0.316 RESID 62 (F): H 8.546 8.546 8.160 0.386 RESID 63 (L): N 119.399 119.399 120.905 -1.506 RESID 63 (L): HA 3.870 3.870 3.702 0.168 RESID 63 (L): C 175.774 175.774 178.654 -2.880 RESID 63 (L): CA 56.925 56.925 58.578 -1.653 RESID 63 (L): CB 41.207 41.207 41.453 -0.246 RESID 63 (L): H 8.396 8.396 8.147 0.249 RESID 64 (A): N 120.221 120.221 120.388 -0.167 RESID 64 (A): HA 3.960 3.960 3.805 0.155 RESID 64 (A): C 177.267 177.267 179.451 -2.184 RESID 64 (A): CA 54.600 54.600 55.243 -0.644 RESID 64 (A): CB 17.784 17.784 17.946 -0.162 RESID 64 (A): H 8.025 8.025 8.451 -0.426 RESID 65 (T): N 113.648 113.648 113.240 0.408 RESID 65 (T): HA 3.980 3.980 3.780 0.200 RESID 65 (T): CA 66.291 66.291 66.662 -0.371 RESID 65 (T): CB 67.914 67.914 68.332 -0.418 RESID 65 (T): H 7.717 7.717 7.894 -0.177 RESID 66 (I): N 120.291 120.291 118.920 1.371 RESID 66 (I): HA 3.740 3.740 3.667 0.073 RESID 66 (I): C 174.951 174.951 176.526 -1.575 RESID 66 (I): CA 64.880 64.880 62.420 2.460 RESID 66 (I): CB 37.166 37.166 37.392 -0.226 RESID 66 (I): H 7.738 7.738 7.374 0.364 RESID 67 (M): N 117.618 117.618 117.951 -0.333 RESID 67 (M): HA 4.220 4.220 4.284 -0.064 RESID 67 (M): C 175.142 175.142 176.418 -1.276 RESID 67 (M): CA 56.723 56.723 57.502 -0.779 RESID 67 (M): CB 31.951 31.951 34.135 -2.184 RESID 67 (M): H 7.823 7.823 7.784 0.039 RESID 68 (G): N 107.110 107.110 106.765 0.345 RESID 68 (G): C 172.260 172.260 173.324 -1.064 RESID 68 (G): CA 45.800 45.800 44.057 1.742 RESID 68 (G): H 7.937 7.937 8.105 -0.168 RESID 69 (V): N 120.431 120.431 119.621 0.810 RESID 69 (V): HA 4.220 4.220 3.456 0.764 RESID 69 (V): CA 63.900 63.900 61.893 2.007 RESID 69 (V): CB 31.506 31.506 30.877 0.629 RESID 69 (V): H 7.697 7.697 8.211 -0.514 RESID 70 (R): N 121.420 121.420 121.980 -0.560 RESID 70 (R): HA 3.810 3.810 3.931 -0.121 RESID 70 (R): CA 56.400 56.400 58.175 -1.775 RESID 70 (R): CB 30.097 30.097 30.403 -0.306 RESID 70 (R): H 7.889 7.889 8.117 -0.228 RESID 71 (F): N 119.949 119.949 118.206 1.743 RESID 71 (F): HA 4.510 4.510 4.498 0.012 RESID 71 (F): CA 58.600 58.600 57.117 1.483 RESID 71 (F): CB 39.145 39.145 38.427 0.718 RESID 71 (F): H 8.101 8.101 7.840 0.261 RESID 72 (K): N 122.193 122.193 123.928 -1.735 RESID 72 (K): CA 56.800 56.800 57.380 -0.580 RESID 72 (K): CB 32.322 32.322 32.368 -0.046 RESID 72 (K): H 8.090 8.090 8.423 -0.333 RESID 73 (R): N 119.650 119.650 120.483 -0.833 RESID 73 (R): CA 56.089 56.089 56.963 -0.874 RESID 73 (R): CB 30.171 30.171 29.308 0.863 RESID 73 (R): H 8.052 8.052 8.501 -0.449 RESID 74 (S): N 115.734 115.734 115.872 -0.138 RESID 74 (S): CA 58.355 58.355 58.195 0.160 RESID 74 (S): CB 63.404 63.404 63.917 -0.513 RESID 74 (S): H 7.912 7.912 7.923 -0.011 RESID 75 (K): N 122.370 122.370 122.759 -0.389 RESID 75 (K): CA 56.135 56.135 57.017 -0.882 RESID 75 (K): CB 32.175 32.175 32.499 -0.324 RESID 75 (K): H 8.067 8.067 8.287 -0.220 RESID 77 (I): N 119.592 119.592 122.825 -3.233 RESID 77 (I): HA 3.810 3.810 4.049 -0.239 RESID 77 (I): CA 64.900 64.900 62.260 2.640 RESID 77 (I): CB 39.145 39.145 38.789 0.356 RESID 77 (I): H 7.837 7.837 8.250 -0.413 RESID 78 (M): N 121.645 121.645 120.339 1.306 RESID 78 (M): CA 52.982 52.982 58.487 -5.505 RESID 78 (M): CB 32.173 32.173 29.947 2.227 RESID 78 (M): H 7.950 7.950 8.468 -0.518 RESID 79 (P): HA 4.140 4.140 4.401 -0.261 RESID 79 (P): C 173.921 173.921 178.290 -4.369 RESID 79 (P): CA 62.800 62.800 64.973 -2.173 RESID 79 (P): CB 31.136 31.136 31.024 0.112 RESID 80 (A): N 124.431 124.431 120.671 3.760 RESID 80 (A): HA 4.400 4.400 3.969 0.431 RESID 80 (A): C 176.234 176.234 179.167 -2.933 RESID 80 (A): CA 53.300 53.300 54.733 -1.433 RESID 80 (A): CB 18.498 18.498 18.192 0.306 RESID 80 (A): H 8.320 8.320 8.499 -0.179 RESID 81 (G): N 106.834 106.834 107.339 -0.505 RESID 81 (G): C 172.398 172.398 175.958 -3.560 RESID 81 (G): CA 45.600 45.600 47.204 -1.604 RESID 81 (G): H 8.458 8.458 7.700 0.758 RESID 82 (L): N 121.043 121.043 122.850 -1.807 RESID 82 (L): HA 4.200 4.200 3.955 0.245 RESID 82 (L): C 174.783 174.783 178.795 -4.012 RESID 82 (L): CA 56.300 56.300 57.947 -1.647 RESID 82 (L): CB 42.106 42.106 41.992 0.114 RESID 82 (L): H 7.687 7.687 7.519 0.168 RESID 83 (V): N 114.737 114.737 116.055 -1.318 RESID 83 (V): HA 3.980 3.980 3.633 0.347 RESID 83 (V): C 173.634 173.634 177.430 -3.796 RESID 83 (V): CA 62.400 62.400 66.179 -3.779 RESID 83 (V): CB 31.585 31.585 31.089 0.496 RESID 83 (V): H 7.602 7.602 7.874 -0.272 RESID 84 (A): N 124.320 124.320 122.364 1.956 RESID 84 (A): HA 4.150 4.150 4.137 0.013 RESID 84 (A): C 175.746 175.746 179.718 -3.972 RESID 84 (A): CA 53.300 53.300 55.304 -2.004 RESID 84 (A): CB 18.241 18.241 17.894 0.347 RESID 84 (A): H 7.891 7.891 8.155 -0.264 RESID 85 (G): N 106.807 106.807 108.374 -1.567 RESID 85 (G): C 171.752 171.752 175.942 -4.190 RESID 85 (G): CA 45.249 45.249 46.901 -1.652 RESID 85 (G): H 8.204 8.204 8.346 -0.142 RESID 86 (L): N 121.266 121.266 122.695 -1.429 RESID 86 (L): HA 4.380 4.380 3.998 0.382 RESID 86 (L): C 173.702 173.702 179.125 -5.423 RESID 86 (L): CA 55.000 55.000 57.760 -2.760 RESID 86 (L): CB 42.298 42.298 41.055 1.243 RESID 86 (L): H 7.718 7.718 8.297 -0.579 RESID 87 (S): N 115.658 115.658 115.065 0.593 RESID 87 (S): HA 4.370 4.370 4.112 0.258 RESID 87 (S): C 172.479 172.479 176.546 -4.067 RESID 87 (S): CA 57.200 57.200 62.114 -4.914 RESID 87 (S): CB 64.174 64.174 63.027 1.147 RESID 87 (S): H 7.659 7.659 8.027 -0.368 RESID 88 (L): N 123.720 123.720 122.506 1.214 RESID 88 (L): HA 4.600 4.600 3.871 0.729 RESID 88 (L): C 175.932 175.932 178.396 -2.464 RESID 88 (L): CA 57.600 57.600 58.390 -0.790 RESID 88 (L): CB 41.400 41.400 42.048 -0.648 RESID 88 (L): H 8.733 8.733 7.854 0.879 RESID 89 (M): N 116.684 116.684 118.322 -1.638 RESID 89 (M): HA 4.280 4.280 3.934 0.346 RESID 89 (M): C 175.789 175.789 178.355 -2.566 RESID 89 (M): CA 56.915 56.915 58.877 -1.962 RESID 89 (M): CB 31.007 31.007 32.512 -1.505 RESID 89 (M): H 8.342 8.342 8.425 -0.083 RESID 90 (M): N 119.182 119.182 119.299 -0.117 RESID 90 (M): HA 4.110 4.110 3.986 0.124 RESID 90 (M): C 175.588 175.588 178.658 -3.070 RESID 90 (M): CA 57.951 57.951 59.319 -1.368 RESID 90 (M): CB 32.226 32.226 32.218 0.008 RESID 90 (M): H 7.720 7.720 7.919 -0.199 RESID 91 (I): N 119.077 119.077 119.717 -0.640 RESID 91 (I): HA 4.110 4.110 3.593 0.517 RESID 91 (I): C 174.634 174.634 178.785 -4.151 RESID 91 (I): CA 64.100 64.100 65.058 -0.958 RESID 91 (I): CB 37.143 37.143 37.777 -0.634 RESID 91 (I): H 7.662 7.662 8.514 -0.852 RESID 92 (L): N 119.646 119.646 119.582 0.064 RESID 92 (L): HA 4.530 4.530 3.927 0.603 RESID 92 (L): C 175.430 175.430 178.780 -3.350 RESID 92 (L): CA 57.800 57.800 58.206 -0.406 RESID 92 (L): CB 40.758 40.758 41.778 -1.020 RESID 92 (L): H 8.142 8.142 8.160 -0.018 RESID 93 (R): N 116.394 116.394 118.979 -2.585 RESID 93 (R): HA 4.140 4.140 4.033 0.107 RESID 93 (R): C 175.961 175.961 178.475 -2.514 RESID 93 (R): CA 59.100 59.100 59.085 0.015 RESID 93 (R): CB 29.404 29.404 29.874 -0.470 RESID 93 (R): H 7.893 7.893 8.088 -0.195 RESID 94 (L): N 119.114 119.114 121.247 -2.133 RESID 94 (L): HA 4.110 4.110 4.016 0.094 RESID 94 (L): C 175.889 175.889 178.618 -2.729 RESID 94 (L): CA 57.300 57.300 57.879 -0.579 RESID 94 (L): CB 41.296 41.296 40.762 0.534 RESID 94 (L): H 7.622 7.622 7.996 -0.374 RESID 95 (V): N 117.704 117.704 119.095 -1.391 RESID 95 (V): HA 3.530 3.530 3.619 -0.089 RESID 95 (V): C 175.042 175.042 178.417 -3.375 RESID 95 (V): CA 66.419 66.419 65.914 0.505 RESID 95 (V): CB 31.357 31.357 31.245 0.112 RESID 95 (V): H 8.026 8.026 7.592 0.434 RESID 96 (L): N 117.185 117.185 120.256 -3.071 RESID 96 (L): HA 3.980 3.980 3.942 0.038 RESID 96 (L): C 176.579 176.579 178.582 -2.003 RESID 96 (L): CA 56.800 56.800 57.924 -1.124 RESID 96 (L): CB 40.951 40.951 41.936 -0.985 RESID 96 (L): H 7.893 7.893 7.529 0.364 RESID 97 (L): N 118.471 118.471 119.684 -1.213 RESID 97 (L): HA 4.180 4.180 3.864 0.316 RESID 97 (L): C 175.802 175.802 178.266 -2.464 RESID 97 (L): CA 56.300 56.300 57.599 -1.299 RESID 97 (L): CB 41.592 41.592 42.234 -0.642 RESID 97 (L): H 7.545 7.545 8.236 -0.691 RESID 98 (L): N 118.162 118.162 118.439 -0.277 RESID 98 (L): HA 4.230 4.230 4.135 0.095 RESID 98 (L): C 174.174 174.174 178.019 -3.845 RESID 98 (L): CA 56.283 56.283 56.723 -0.440 RESID 98 (L): CB 42.362 42.362 42.494 -0.132 RESID 98 (L): H 7.688 7.688 7.902 -0.214 N HA C CA CB H RESID 3 (L): -1.534 ----- 0.637 2.438 -1.016 0.184 RESID 4 (I): -2.358 -0.543 0.239 2.560 -2.193 -0.229 RESID 5 (G): -3.209 ----- 1.130 2.467 ----- 0.153 RESID 6 (F): -2.122 -0.055 -1.498 0.471 -0.682 -0.443 RESID 7 (G): -0.201 ----- -4.143 -0.526 ----- 0.004 RESID 8 (Y): -1.359 0.033 -3.439 0.091 -0.341 0.336 RESID 9 (A): -0.290 0.023 -0.705 -0.191 -0.060 -0.392 RESID 10 (A): 0.284 -0.210 -3.719 -0.023 -0.672 0.513 RESID 11 (L): -1.089 -0.136 -2.601 -0.157 0.171 0.061 RESID 12 (V): -1.029 -0.016 -1.760 -0.949 0.601 -0.330 RESID 13 (T): 1.359 0.787 -2.890 -1.003 -0.952 -0.365 RESID 14 (F): -0.192 0.233 -2.686 -1.057 -0.152 0.336 RESID 15 (G): 0.016 ----- -3.536 -0.680 ----- 0.007 RESID 16 (S): -2.348 0.242 ----- -1.378 -0.267 -0.195 RESID 17 (I): -0.809 0.270 -4.415 -2.041 0.181 -0.583 RESID 18 (F): -2.206 0.332 -3.766 -2.184 -0.125 -0.889 RESID 19 (G): 1.544 ----- -2.750 -0.910 ----- -0.127 RESID 20 (Y): 3.280 0.010 -1.351 -0.588 -1.478 -0.125 RESID 21 (K): 0.157 0.310 -1.699 -2.827 -0.594 -0.184 RESID 22 (R): 2.400 ----- -1.185 0.417 0.832 -0.442 RESID 23 (R): 0.198 0.244 -2.670 -2.134 -0.266 -0.256 RESID 24 (G): -1.509 ----- -1.673 0.095 ----- -0.433 RESID 25 (G): 0.722 ----- -1.718 -0.168 ----- 0.405 RESID 26 (V): 1.463 -0.101 1.120 0.260 -1.237 0.219 RESID 27 (P): ----- ----- 1.681 -1.386 ----- ----- RESID 28 (S): -2.585 -0.245 ----- 3.177 ----- 0.013 RESID 29 (L): 1.965 0.202 -2.354 -1.034 0.441 -0.411 RESID 30 (I): -2.803 0.695 -1.749 -0.696 0.924 -0.001 RESID 31 (A): 0.709 -0.064 -2.840 0.848 -0.087 0.025 RESID 32 (G): -2.919 ----- -2.007 -0.316 ----- 0.034 RESID 33 (L): 0.449 -0.377 -2.377 -1.052 -0.482 -0.180 RESID 34 (F): -0.443 0.128 -3.311 -2.795 -0.198 0.000 RESID 35 (V): -0.587 -0.072 -1.690 -3.076 -0.349 -0.259 RESID 36 (G): 1.330 ----- -1.989 -1.374 ----- 0.061 RESID 37 (C): 1.086 0.154 -3.009 0.233 32.769 -0.165 RESID 38 (L): -1.382 0.262 -1.754 -2.203 -0.495 0.044 RESID 39 (A): 2.118 0.155 -1.620 -1.633 0.080 -0.249 RESID 40 (G): -0.455 ----- -3.342 -1.793 ----- 0.042 RESID 41 (Y): -2.205 -0.434 -4.197 -2.015 -0.275 -0.832 RESID 42 (G): 1.139 ----- -2.892 -0.586 ----- -0.178 RESID 43 (A): -1.094 0.153 -2.803 -1.756 -0.258 -0.588 RESID 44 (Y): 0.144 -0.226 -3.147 -0.789 -0.053 -0.122 RESID 45 (R): -0.219 0.539 -1.652 -2.447 -0.577 0.122 RESID 46 (V): 1.894 0.078 0.305 -0.522 0.516 -0.004 RESID 47 (S): -5.036 -0.186 -1.367 -0.610 -1.728 -0.706 RESID 48 (N): 1.104 -0.407 ----- 0.058 -1.899 0.233 RESID 49 (D): 1.321 -0.033 ----- -0.319 -0.861 -0.131 RESID 50 (K): 0.599 0.312 -2.317 -2.476 0.066 -0.561 RESID 51 (R): 0.860 -0.288 -0.443 1.077 -2.764 -0.032 RESID 52 (D): -6.531 0.069 -1.804 -1.926 0.180 -0.342 RESID 53 (V): 1.501 -0.185 -2.488 -0.776 -0.965 0.116 RESID 54 (K): 1.630 -0.039 -3.693 -2.973 -0.151 0.606 RESID 55 (V): -1.268 0.481 -3.293 -2.265 0.506 0.042 RESID 56 (S): 3.569 0.165 -4.236 -2.213 0.098 0.133 RESID 57 (L): 2.220 0.017 -2.761 -0.638 -0.372 0.570 RESID 58 (F): -0.004 -0.209 -3.223 -0.784 -0.089 -0.245 RESID 59 (T): -2.482 0.223 -2.979 -1.410 -1.216 0.009 RESID 60 (A): -0.637 0.209 -1.605 -0.200 -0.621 -0.702 RESID 61 (F): -1.898 0.182 -1.376 -1.152 -0.168 -0.258 RESID 62 (F): 3.116 0.283 -2.367 -0.763 -0.316 0.386 RESID 63 (L): -1.506 0.168 -2.880 -1.653 -0.246 0.249 RESID 64 (A): -0.167 0.155 -2.184 -0.644 -0.162 -0.426 RESID 65 (T): 0.408 0.200 ----- -0.371 -0.418 -0.177 RESID 66 (I): 1.371 0.073 -1.575 2.460 -0.226 0.364 RESID 67 (M): -0.333 -0.064 -1.276 -0.779 -2.184 0.039 RESID 68 (G): 0.345 ----- -1.064 1.742 ----- -0.168 RESID 69 (V): 0.810 0.764 ----- 2.007 0.629 -0.514 RESID 70 (R): -0.560 -0.121 ----- -1.775 -0.306 -0.228 RESID 71 (F): 1.743 0.012 ----- 1.483 0.718 0.261 RESID 72 (K): -1.735 ----- ----- -0.580 -0.046 -0.333 RESID 73 (R): -0.833 ----- ----- -0.874 0.863 -0.449 RESID 74 (S): -0.138 ----- ----- 0.160 -0.513 -0.011 RESID 75 (K): -0.389 ----- ----- -0.882 -0.324 -0.220 RESID 77 (I): -3.233 -0.239 ----- 2.640 0.356 -0.413 RESID 78 (M): 1.306 ----- ----- -5.505 2.227 -0.518 RESID 79 (P): ----- -0.261 -4.369 -2.173 0.112 ----- RESID 80 (A): 3.760 0.431 -2.933 -1.433 0.306 -0.179 RESID 81 (G): -0.505 ----- -3.560 -1.604 ----- 0.758 RESID 82 (L): -1.807 0.245 -4.012 -1.647 0.114 0.168 RESID 83 (V): -1.318 0.347 -3.796 -3.779 0.496 -0.272 RESID 84 (A): 1.956 0.013 -3.972 -2.004 0.347 -0.264 RESID 85 (G): -1.567 ----- -4.190 -1.652 ----- -0.142 RESID 86 (L): -1.429 0.382 -5.423 -2.760 1.243 -0.579 RESID 87 (S): 0.593 0.258 -4.067 -4.914 1.147 -0.368 RESID 88 (L): 1.214 0.729 -2.464 -0.790 -0.648 0.879 RESID 89 (M): -1.638 0.346 -2.566 -1.962 -1.505 -0.083 RESID 90 (M): -0.117 0.124 -3.070 -1.368 0.008 -0.199 RESID 91 (I): -0.640 0.517 -4.151 -0.958 -0.634 -0.852 RESID 92 (L): 0.064 0.603 -3.350 -0.406 -1.020 -0.018 RESID 93 (R): -2.585 0.107 -2.514 0.015 -0.470 -0.195 RESID 94 (L): -2.133 0.094 -2.729 -0.579 0.534 -0.374 RESID 95 (V): -1.391 -0.089 -3.375 0.505 0.112 0.434 RESID 96 (L): -3.071 0.038 -2.003 -1.124 -0.985 0.364 RESID 97 (L): -1.213 0.316 -2.464 -1.299 -0.642 -0.691 RESID 98 (L): -0.277 0.095 -3.845 -0.440 -0.132 -0.214 DATA CS_STAT_INFO N RMS: 1.836 ppm Count: 94 Average Difference: 0.343 +/- 1.813 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 100 Average Difference: -0.115 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 2.792 ppm Count: 81 Average Difference: 2.440 +/- 1.366 ppm DATA CS_STAT_INFO CA RMS: 1.723 ppm Count: 96 Average Difference: 0.807 +/- 1.530 ppm DATA CS_STAT_INFO CB RMS: 3.745 ppm Count: 81 Average Difference: -0.118 +/- 3.767 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 94 Average Difference: 0.119 +/- 0.351 ppm