REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xob_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPCKMIAP ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE EFLDANLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 4.472 4.470 0.004 0.000 0.327 1 S C 0.000 174.604 174.600 0.006 0.000 1.055 1 S CA 0.000 58.206 58.200 0.010 0.000 1.107 1 S CB 0.000 63.262 63.200 0.103 0.000 0.593 2 D N 4.645 125.037 120.400 -0.013 0.000 2.242 2 D HA -0.321 4.310 4.640 -0.014 0.000 0.190 2 D C 0.805 177.106 176.300 0.002 0.000 1.012 2 D CA 3.194 57.188 54.000 -0.009 0.000 0.875 2 D CB 0.100 40.894 40.800 -0.011 0.000 0.922 2 D HN -0.035 8.382 8.370 -0.025 -0.062 0.448 3 K N -3.478 116.926 120.400 0.006 0.000 3.084 3 K HA 0.210 4.539 4.320 0.014 0.000 0.210 3 K C -1.579 175.029 176.600 0.013 0.000 1.137 3 K CA -0.543 55.751 56.287 0.012 0.000 1.010 3 K CB 0.220 32.727 32.500 0.013 0.000 0.806 3 K HN -0.184 8.443 8.250 0.001 -0.377 0.460 4 I N 0.037 120.624 120.570 0.028 0.000 2.509 4 I HA 0.132 4.469 4.170 -0.009 -0.172 0.293 4 I C -0.904 175.256 176.117 0.070 0.000 1.020 4 I CA -1.743 59.568 61.300 0.019 0.000 1.088 4 I CB 3.714 41.704 38.000 -0.017 0.000 1.267 4 I HN 0.141 8.289 8.210 0.044 0.088 0.430 5 I N 6.151 126.729 120.570 0.012 0.000 2.322 5 I HA 0.091 4.305 4.170 0.074 0.000 0.292 5 I C -1.067 175.046 176.117 -0.005 0.000 1.060 5 I CA -1.988 59.328 61.300 0.027 0.000 1.309 5 I CB -1.203 36.786 38.000 -0.017 0.000 1.415 5 I HN 0.537 8.624 8.210 -0.026 0.107 0.492 6 H N 8.910 127.990 119.070 0.018 0.000 2.934 6 H HA 0.265 5.077 4.556 0.098 -0.197 0.273 6 H C 0.179 175.532 175.328 0.042 0.000 1.121 6 H CA 0.100 56.186 56.048 0.064 0.000 1.451 6 H CB -0.413 29.404 29.762 0.092 0.000 1.469 6 H HN 0.470 8.916 8.280 0.277 0.000 0.476 7 L N 5.755 126.993 121.223 0.026 0.000 2.439 7 L HA 0.329 4.680 4.340 0.018 0.000 0.259 7 L C 0.322 177.209 176.870 0.028 0.000 1.129 7 L CA -0.150 54.698 54.840 0.014 0.000 0.803 7 L CB 1.645 43.688 42.059 -0.027 0.000 1.161 7 L HN 0.789 8.991 8.230 -0.046 0.000 0.462 8 T N -4.879 109.695 114.554 0.034 0.000 2.865 8 T HA 0.326 4.722 4.350 -0.026 -0.062 0.294 8 T C -0.520 174.198 174.700 0.031 0.000 1.119 8 T CA -1.827 60.280 62.100 0.011 0.000 1.007 8 T CB 3.233 72.112 68.868 0.019 0.000 1.225 8 T HN 0.372 8.642 8.240 0.050 0.000 0.515 9 D N 1.227 121.615 120.400 -0.020 0.000 2.104 9 D HA -0.409 4.173 4.640 -0.096 0.000 0.194 9 D C 0.821 177.154 176.300 0.054 0.000 0.994 9 D CA 4.414 58.397 54.000 -0.028 0.000 0.830 9 D CB 0.385 41.152 40.800 -0.055 0.000 0.959 9 D HN 0.505 9.271 8.370 -0.040 -0.421 0.452 10 D N -1.419 119.004 120.400 0.038 0.000 2.104 10 D HA -0.272 4.394 4.640 0.043 0.000 0.194 10 D C 1.823 178.158 176.300 0.058 0.000 0.994 10 D CA 2.966 56.991 54.000 0.043 0.000 0.830 10 D CB 0.364 41.178 40.800 0.024 0.000 0.959 10 D HN 0.039 8.419 8.370 0.018 0.000 0.452 11 S N -1.535 114.199 115.700 0.057 0.000 2.436 11 S HA -0.221 4.261 4.470 0.019 0.000 0.228 11 S C 1.525 176.148 174.600 0.038 0.000 1.014 11 S CA 2.195 60.416 58.200 0.035 0.000 0.950 11 S CB 0.376 63.585 63.200 0.016 0.000 0.784 11 S HN -0.389 7.878 8.310 0.052 0.075 0.504 12 F N 3.812 123.704 119.950 -0.097 0.000 2.085 12 F HA -0.560 3.845 4.527 -0.204 0.000 0.299 12 F C 1.475 177.199 175.800 -0.127 0.000 1.096 12 F CA 4.302 62.215 58.000 -0.147 0.000 1.227 12 F CB 0.057 38.982 39.000 -0.127 0.000 0.983 12 F HN 0.333 8.555 8.300 0.217 0.209 0.482 13 D N -2.124 118.363 120.400 0.144 0.000 2.156 13 D HA -0.465 4.244 4.640 0.115 0.000 0.190 13 D C 1.768 178.040 176.300 -0.048 0.000 0.998 13 D CA 4.192 58.232 54.000 0.067 0.000 0.842 13 D CB -0.228 40.618 40.800 0.077 0.000 0.974 13 D HN -0.272 8.210 8.370 0.200 0.009 0.447 14 T N -1.022 113.505 114.554 -0.044 0.000 2.812 14 T HA -0.297 4.023 4.350 -0.050 0.000 0.264 14 T C 1.700 176.331 174.700 -0.116 0.000 1.042 14 T CA 4.091 66.154 62.100 -0.062 0.000 1.140 14 T CB -0.418 68.430 68.868 -0.034 0.000 0.870 14 T HN -0.513 7.719 8.240 -0.013 0.000 0.445 15 D N -0.045 120.263 120.400 -0.154 0.000 2.149 15 D HA -0.123 4.432 4.640 -0.142 0.000 0.201 15 D C 1.040 177.146 176.300 -0.323 0.000 0.972 15 D CA 2.772 56.654 54.000 -0.197 0.000 0.835 15 D CB 0.249 40.945 40.800 -0.173 0.000 0.966 15 D HN 0.083 8.379 8.370 -0.125 0.000 0.476 16 V N -2.897 116.691 119.914 -0.543 0.000 2.735 16 V HA -0.077 3.668 4.120 -0.625 0.000 0.234 16 V C 1.454 177.196 176.094 -0.587 0.000 1.121 16 V CA 1.865 63.674 62.300 -0.819 0.000 1.160 16 V CB 1.034 31.792 31.823 -1.774 0.000 0.908 16 V HN -0.222 7.528 8.190 -0.539 0.117 0.495 17 L N -0.557 120.371 121.223 -0.491 0.000 2.083 17 L HA -0.299 3.950 4.340 -0.151 0.000 0.209 17 L C 1.854 178.669 176.870 -0.092 0.000 1.083 17 L CA 3.142 57.872 54.840 -0.183 0.000 0.752 17 L CB -0.411 41.645 42.059 -0.006 0.000 0.899 17 L HN -0.102 7.785 8.230 -0.572 0.000 0.433 18 K N -4.483 115.855 120.400 -0.103 0.000 2.577 18 K HA -0.023 4.277 4.320 -0.032 0.000 0.210 18 K C -0.324 176.232 176.600 -0.073 0.000 1.048 18 K CA -0.791 55.460 56.287 -0.059 0.000 1.188 18 K CB -0.927 31.549 32.500 -0.039 0.000 0.910 18 K HN -0.234 7.931 8.250 -0.141 0.000 0.483 19 A N 0.403 123.160 122.820 -0.104 0.000 2.310 19 A HA -0.025 4.240 4.320 -0.091 0.000 0.260 19 A C -1.180 176.376 177.584 -0.047 0.000 1.112 19 A CA 0.238 52.220 52.037 -0.092 0.000 0.804 19 A CB 1.182 20.105 19.000 -0.129 0.000 1.081 19 A HN -0.364 7.521 8.150 -0.136 0.184 0.499 20 D N -1.732 118.645 120.400 -0.037 0.000 2.936 20 D HA 0.204 4.962 4.640 -0.011 -0.125 0.238 20 D C 0.002 176.292 176.300 -0.015 0.000 1.248 20 D CA -0.410 53.579 54.000 -0.019 0.000 0.903 20 D CB 2.099 42.889 40.800 -0.015 0.000 1.544 20 D HN -0.179 8.163 8.370 -0.046 0.000 0.543 21 G N 4.277 113.074 108.800 -0.005 0.000 2.610 21 G HA2 -0.314 3.647 3.960 0.003 0.000 0.304 21 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.304 21 G C -2.397 172.505 174.900 0.004 0.000 1.309 21 G CA -0.294 44.806 45.100 -0.001 0.000 0.906 21 G HN 0.615 9.306 8.290 -0.001 -0.402 0.521 22 A N 0.456 123.280 122.820 0.006 0.000 2.260 22 A HA 0.613 5.088 4.320 0.020 -0.144 0.308 22 A C -1.354 176.236 177.584 0.010 0.000 1.254 22 A CA -1.192 50.850 52.037 0.009 0.000 0.874 22 A CB 1.479 20.477 19.000 -0.003 0.000 1.153 22 A HN 0.356 8.510 8.150 0.007 0.000 0.527 23 I N 4.498 125.088 120.570 0.032 0.000 2.389 23 I HA 0.583 4.947 4.170 -0.000 -0.194 0.288 23 I C -1.571 174.598 176.117 0.088 0.000 0.999 23 I CA -1.358 59.957 61.300 0.025 0.000 1.129 23 I CB 2.482 40.460 38.000 -0.037 0.000 1.288 23 I HN 1.050 9.184 8.210 0.068 0.116 0.444 24 L N 9.140 130.397 121.223 0.058 0.000 2.268 24 L HA 0.451 5.000 4.340 0.143 -0.123 0.289 24 L C -2.239 174.702 176.870 0.117 0.000 1.064 24 L CA -1.876 53.023 54.840 0.098 0.000 0.824 24 L CB 0.336 42.424 42.059 0.048 0.000 1.202 24 L HN 0.734 8.868 8.230 0.018 0.107 0.433 25 V N 8.921 128.973 119.914 0.231 0.000 2.334 25 V HA 0.051 4.349 4.120 0.104 -0.116 0.267 25 V C -1.940 174.355 176.094 0.334 0.000 1.040 25 V CA -0.426 62.020 62.300 0.244 0.000 0.866 25 V CB 0.415 32.454 31.823 0.360 0.000 1.019 25 V HN 1.111 9.388 8.190 0.319 0.105 0.468 26 D N 8.543 129.070 120.400 0.211 0.000 2.380 26 D HA 0.258 5.218 4.640 0.286 -0.149 0.230 26 D C -1.009 175.508 176.300 0.362 0.000 1.154 26 D CA -1.938 52.211 54.000 0.248 0.000 0.859 26 D CB 0.857 41.710 40.800 0.088 0.000 1.045 26 D HN 0.615 8.923 8.370 0.100 0.121 0.495 27 F N 6.388 126.431 119.950 0.154 0.000 2.467 27 F HA 0.361 5.148 4.527 0.144 -0.174 0.362 27 F C -0.180 175.718 175.800 0.162 0.000 1.090 27 F CA 0.092 58.175 58.000 0.139 0.000 1.202 27 F CB 0.659 39.713 39.000 0.090 0.000 1.113 27 F HN 0.714 9.338 8.300 0.721 0.109 0.541 28 W N -0.084 121.234 121.300 0.030 0.000 3.018 28 W HA 0.567 5.153 4.660 -0.125 0.000 0.352 28 W C -3.328 173.081 176.519 -0.183 0.000 1.230 28 W CA -2.396 54.890 57.345 -0.098 0.000 1.162 28 W CB 3.362 32.761 29.460 -0.103 0.000 1.483 28 W HN 1.044 9.225 8.180 0.003 0.000 0.584 29 A N -2.200 120.391 122.820 -0.381 0.000 2.547 29 A HA 0.271 4.015 4.320 -0.960 0.000 0.297 29 A C 0.401 177.713 177.584 -0.455 0.000 1.056 29 A CA -0.806 50.774 52.037 -0.761 0.000 0.688 29 A CB 2.886 21.226 19.000 -1.101 0.000 1.282 29 A HN -0.197 7.923 8.150 -0.050 0.000 0.400 30 E N 4.499 124.538 120.200 -0.270 0.000 2.065 30 E HA -0.380 4.198 4.350 0.379 0.000 0.201 30 E C 0.913 177.538 176.600 0.042 0.000 1.016 30 E CA 3.733 60.191 56.400 0.095 0.000 0.818 30 E CB -0.121 29.659 29.700 0.134 0.000 0.749 30 E HN 0.741 8.858 8.360 -0.406 0.000 0.453 31 W N -6.648 114.709 121.300 0.094 0.000 2.465 31 W HA -0.139 4.563 4.660 0.070 0.000 0.268 31 W C 0.485 177.054 176.519 0.083 0.000 1.242 31 W CA -2.040 55.347 57.345 0.072 0.000 1.248 31 W CB -0.379 29.104 29.460 0.039 0.000 1.118 31 W HN -0.183 7.926 8.180 -0.119 0.000 0.587 32 C N 4.142 123.169 119.300 -0.455 0.000 2.896 32 C HA -0.036 4.419 4.460 -0.008 0.000 0.499 32 C C 0.944 175.895 174.990 -0.065 0.000 1.022 32 C CA -0.851 57.965 59.018 -0.337 0.000 1.127 32 C CB -2.011 25.262 27.740 -0.778 0.000 1.452 32 C HN -0.154 7.350 8.230 -0.934 0.166 0.580 33 G N 4.741 113.572 108.800 0.052 0.000 2.830 33 G HA2 -0.407 3.588 3.960 0.057 0.000 0.230 33 G HA3 -0.407 3.595 3.960 0.069 0.000 0.230 33 G C -1.244 173.668 174.900 0.021 0.000 1.172 33 G CA 3.109 48.240 45.100 0.052 0.000 0.764 33 G HN 0.617 8.923 8.290 0.127 0.060 0.640 34 P HA -0.195 4.224 4.420 -0.000 0.000 0.218 34 P C 1.410 178.701 177.300 -0.015 0.000 1.146 34 P CA 1.878 64.978 63.100 0.001 0.000 0.820 34 P CB -0.470 31.233 31.700 0.005 0.000 0.778 35 C N -2.199 117.094 119.300 -0.011 0.000 2.413 35 C HA -0.437 4.013 4.460 -0.017 0.000 0.276 35 C C 1.791 176.735 174.990 -0.078 0.000 1.248 35 C CA 5.170 64.179 59.018 -0.015 0.000 1.742 35 C CB -0.649 27.141 27.740 0.083 0.000 2.017 35 C HN 0.550 8.631 8.230 -0.011 0.142 0.481 36 K N -1.858 118.509 120.400 -0.055 0.000 2.097 36 K HA -0.282 3.955 4.320 -0.139 0.000 0.205 36 K C 1.595 178.157 176.600 -0.063 0.000 1.050 36 K CA 2.861 59.102 56.287 -0.076 0.000 0.938 36 K CB -0.526 31.957 32.500 -0.028 0.000 0.718 36 K HN -0.259 7.877 8.250 -0.015 0.106 0.442 37 M N -1.151 118.425 119.600 -0.039 0.000 2.086 37 M HA -0.259 4.204 4.480 -0.029 0.000 0.261 37 M C 1.981 178.254 176.300 -0.046 0.000 1.067 37 M CA 3.013 58.293 55.300 -0.033 0.000 1.116 37 M CB 1.013 33.602 32.600 -0.018 0.000 1.348 37 M HN -0.690 7.475 8.290 -0.027 0.109 0.407 38 I N -4.943 115.594 120.570 -0.056 0.000 2.617 38 I HA -0.205 3.933 4.170 -0.052 0.000 0.256 38 I C 1.179 177.246 176.117 -0.083 0.000 1.167 38 I CA 2.352 63.614 61.300 -0.063 0.000 1.469 38 I CB -0.566 37.397 38.000 -0.062 0.000 1.098 38 I HN 0.212 8.391 8.210 -0.053 0.000 0.436 39 A N 2.037 124.787 122.820 -0.116 0.000 1.894 39 A HA -0.348 3.866 4.320 -0.177 0.000 0.220 39 A C -0.435 177.091 177.584 -0.097 0.000 1.237 39 A CA 5.008 56.957 52.037 -0.147 0.000 0.660 39 A CB -3.197 15.684 19.000 -0.198 0.000 0.835 39 A HN 0.469 8.465 8.150 -0.121 0.081 0.461 40 P HA -0.207 4.185 4.420 -0.046 0.000 0.215 40 P C 1.707 178.986 177.300 -0.034 0.000 1.153 40 P CA 2.621 65.693 63.100 -0.047 0.000 0.853 40 P CB -0.479 31.200 31.700 -0.036 0.000 0.788 41 I N -1.591 118.957 120.570 -0.035 0.000 2.127 41 I HA -0.488 3.809 4.170 -0.010 -0.133 0.241 41 I C 2.328 178.430 176.117 -0.024 0.000 1.075 41 I CA 3.714 65.000 61.300 -0.023 0.000 1.334 41 I CB -0.596 37.387 38.000 -0.028 0.000 1.040 41 I HN -0.681 7.425 8.210 -0.044 0.078 0.405 42 L N -0.835 120.361 121.223 -0.046 0.000 2.042 42 L HA -0.560 3.753 4.340 -0.045 0.000 0.210 42 L C 2.264 179.114 176.870 -0.033 0.000 1.076 42 L CA 3.644 58.454 54.840 -0.050 0.000 0.749 42 L CB -0.829 41.183 42.059 -0.079 0.000 0.893 42 L HN 0.408 8.495 8.230 -0.059 0.107 0.432 43 D N -0.543 119.837 120.400 -0.033 0.000 2.097 43 D HA -0.304 4.328 4.640 -0.014 0.000 0.195 43 D C 2.566 178.871 176.300 0.009 0.000 0.989 43 D CA 4.191 58.181 54.000 -0.016 0.000 0.827 43 D CB -0.247 40.539 40.800 -0.023 0.000 0.966 43 D HN 0.102 8.361 8.370 -0.047 0.082 0.456 44 E N 0.676 120.884 120.200 0.013 0.000 2.038 44 E HA -0.365 4.003 4.350 0.030 0.000 0.195 44 E C 2.715 179.361 176.600 0.076 0.000 1.000 44 E CA 3.020 59.441 56.400 0.035 0.000 0.803 44 E CB -0.005 29.712 29.700 0.029 0.000 0.750 44 E HN 0.065 8.356 8.360 -0.001 0.068 0.448 45 I N -0.186 120.431 120.570 0.079 0.000 2.118 45 I HA -0.407 4.048 4.170 0.276 -0.120 0.241 45 I C 2.389 178.600 176.117 0.157 0.000 1.070 45 I CA 2.879 64.260 61.300 0.135 0.000 1.327 45 I CB -1.234 36.764 38.000 -0.004 0.000 1.034 45 I HN 0.445 8.679 8.210 0.040 0.000 0.405 46 A N 0.280 123.139 122.820 0.066 0.000 1.892 46 A HA -0.425 3.930 4.320 0.058 0.000 0.218 46 A C 1.530 179.168 177.584 0.090 0.000 1.188 46 A CA 3.138 55.211 52.037 0.061 0.000 0.631 46 A CB -0.787 18.226 19.000 0.022 0.000 0.822 46 A HN 0.367 8.359 8.150 0.029 0.175 0.447 47 D N -2.250 118.194 120.400 0.072 0.000 2.078 47 D HA -0.310 4.356 4.640 0.043 0.000 0.193 47 D C 2.871 179.213 176.300 0.070 0.000 0.990 47 D CA 3.457 57.491 54.000 0.057 0.000 0.827 47 D CB 0.094 40.915 40.800 0.036 0.000 0.975 47 D HN -0.184 8.221 8.370 0.059 0.000 0.451 48 E N 0.068 120.329 120.200 0.101 0.000 2.097 48 E HA -0.335 4.006 4.350 -0.013 0.000 0.196 48 E C 1.936 178.538 176.600 0.003 0.000 1.000 48 E CA 2.717 59.145 56.400 0.048 0.000 0.804 48 E CB 0.412 30.166 29.700 0.089 0.000 0.740 48 E HN 0.136 8.568 8.360 0.120 0.000 0.454 49 Y N -4.525 115.778 120.300 0.004 0.000 2.645 49 Y HA 0.147 4.699 4.550 0.004 0.000 0.307 49 Y C -1.254 174.647 175.900 0.002 0.000 1.151 49 Y CA -1.138 56.965 58.100 0.005 0.000 1.291 49 Y CB -1.064 37.402 38.460 0.010 0.000 1.135 49 Y HN -0.067 8.369 8.280 0.436 0.106 0.523 50 Q N 1.283 121.150 119.800 0.111 0.000 2.269 50 Q HA -0.336 4.046 4.340 0.069 0.000 0.300 50 Q C 1.226 177.257 176.000 0.053 0.000 1.070 50 Q CA 2.340 58.183 55.803 0.066 0.000 0.957 50 Q CB -0.116 28.643 28.738 0.036 0.000 1.131 50 Q HN -0.717 7.524 8.270 0.084 0.080 0.377 51 G N 4.309 113.138 108.800 0.047 0.000 2.245 51 G HA2 -0.362 3.614 3.960 0.026 0.000 0.264 51 G HA3 -0.362 3.613 3.960 0.025 0.000 0.264 51 G C -0.093 174.835 174.900 0.048 0.000 0.985 51 G CA 0.684 45.805 45.100 0.035 0.000 0.625 51 G HN 0.808 9.125 8.290 0.046 0.000 0.536 52 K N -1.012 119.439 120.400 0.084 0.000 2.244 52 K HA 0.154 4.520 4.320 0.076 0.000 0.200 52 K C -0.455 176.214 176.600 0.114 0.000 1.052 52 K CA 0.455 56.809 56.287 0.113 0.000 0.980 52 K CB 1.727 34.330 32.500 0.171 0.000 0.838 52 K HN -0.025 8.067 8.250 0.106 0.221 0.481 53 L N -0.303 120.990 121.223 0.116 0.000 2.438 53 L HA 0.256 4.732 4.340 0.022 -0.122 0.270 53 L C -1.778 175.106 176.870 0.022 0.000 0.972 53 L CA -0.533 54.331 54.840 0.039 0.000 0.831 53 L CB 3.480 45.510 42.059 -0.048 0.000 1.273 53 L HN -0.120 8.199 8.230 0.149 0.000 0.405 54 T N 9.430 123.986 114.554 0.002 0.000 2.782 54 T HA 0.119 4.470 4.350 0.001 0.000 0.298 54 T C -0.865 173.825 174.700 -0.017 0.000 0.944 54 T CA 0.105 62.201 62.100 -0.007 0.000 1.001 54 T CB -0.012 68.845 68.868 -0.019 0.000 0.932 54 T HN 0.870 9.109 8.240 -0.001 0.000 0.524 55 V N 9.018 128.921 119.914 -0.018 0.000 2.555 55 V HA -0.058 4.046 4.120 -0.026 0.000 0.286 55 V C -1.414 174.656 176.094 -0.040 0.000 1.044 55 V CA 0.723 63.006 62.300 -0.029 0.000 1.026 55 V CB 0.419 32.222 31.823 -0.033 0.000 0.981 55 V HN 0.256 8.442 8.190 -0.007 0.000 0.480 56 A N 7.354 130.145 122.820 -0.048 0.000 2.498 56 A HA 0.770 5.241 4.320 -0.098 -0.210 0.298 56 A C -2.049 175.470 177.584 -0.110 0.000 1.075 56 A CA -1.766 50.222 52.037 -0.082 0.000 0.714 56 A CB 3.967 22.923 19.000 -0.075 0.000 1.299 56 A HN 1.141 9.276 8.150 -0.024 0.000 0.407 57 K N 0.309 120.577 120.400 -0.219 0.000 2.371 57 K HA 0.826 5.306 4.320 -0.042 -0.184 0.251 57 K C -2.086 174.479 176.600 -0.058 0.000 0.934 57 K CA -1.300 54.865 56.287 -0.203 0.000 0.798 57 K CB 4.760 36.879 32.500 -0.636 0.000 1.204 57 K HN 0.749 8.729 8.250 -0.267 0.111 0.427 58 L N 2.709 124.012 121.223 0.133 0.000 2.404 58 L HA 0.424 4.897 4.340 -0.053 -0.164 0.272 58 L C -2.691 174.033 176.870 -0.243 0.000 0.980 58 L CA -1.128 53.656 54.840 -0.094 0.000 0.836 58 L CB 3.859 45.648 42.059 -0.450 0.000 1.238 58 L HN 0.948 9.271 8.230 0.318 0.097 0.408 59 N N 7.257 125.739 118.700 -0.364 0.000 2.415 59 N HA 0.166 4.031 4.740 -1.742 -0.171 0.250 59 N C 1.319 176.537 175.510 -0.485 0.000 1.127 59 N CA 0.266 52.795 53.050 -0.868 0.000 0.945 59 N CB 0.589 38.665 38.487 -0.685 0.000 1.196 59 N HN 0.202 8.521 8.380 -0.102 0.000 0.499 60 I N 1.644 121.966 120.570 -0.414 0.000 2.546 60 I HA -0.095 4.172 4.170 -0.133 -0.177 0.255 60 I C 0.773 176.821 176.117 -0.116 0.000 1.163 60 I CA 2.336 63.537 61.300 -0.164 0.000 1.457 60 I CB 0.049 38.048 38.000 -0.002 0.000 1.092 60 I HN 0.786 8.678 8.210 -0.531 0.000 0.434 61 D N 0.420 120.719 120.400 -0.169 0.000 2.104 61 D HA -0.287 4.386 4.640 0.054 0.000 0.194 61 D C 2.122 178.384 176.300 -0.063 0.000 0.994 61 D CA 2.864 56.836 54.000 -0.047 0.000 0.830 61 D CB -0.580 40.197 40.800 -0.038 0.000 0.959 61 D HN -0.150 8.036 8.370 -0.337 -0.019 0.452 62 Q N -3.052 116.675 119.800 -0.122 0.000 2.137 62 Q HA -0.051 4.259 4.340 -0.050 0.000 0.198 62 Q C 0.830 176.789 176.000 -0.067 0.000 0.960 62 Q CA 1.170 56.924 55.803 -0.081 0.000 0.847 62 Q CB 0.880 29.565 28.738 -0.088 0.000 0.915 62 Q HN -0.013 8.496 8.270 -0.211 -0.365 0.448 63 N N -1.176 117.468 118.700 -0.093 0.000 2.990 63 N HA 0.499 5.205 4.740 -0.057 0.000 0.288 63 N C -1.884 173.593 175.510 -0.054 0.000 1.624 63 N CA -1.816 51.187 53.050 -0.079 0.000 0.961 63 N CB 0.776 39.194 38.487 -0.116 0.000 1.259 63 N HN -0.237 7.885 8.380 -0.139 0.175 0.489 64 P HA -0.057 4.459 4.420 0.032 -0.077 0.215 64 P C 1.656 178.968 177.300 0.020 0.000 1.157 64 P CA 2.546 65.653 63.100 0.012 0.000 0.868 64 P CB 0.257 31.966 31.700 0.015 0.000 0.788 65 G N -2.769 106.029 108.800 -0.003 0.000 2.550 65 G HA2 -0.398 3.557 3.960 -0.007 0.000 0.222 65 G HA3 -0.398 3.548 3.960 -0.024 0.000 0.222 65 G C 1.199 176.099 174.900 -0.000 0.000 1.113 65 G CA 2.317 47.411 45.100 -0.010 0.000 0.748 65 G HN 0.469 8.752 8.290 -0.013 0.000 0.585 66 T N 1.559 116.117 114.554 0.008 0.000 2.788 66 T HA -0.431 3.945 4.350 0.044 0.000 0.268 66 T C 1.327 176.224 174.700 0.329 0.000 1.044 66 T CA 3.706 65.870 62.100 0.106 0.000 1.139 66 T CB -0.653 68.175 68.868 -0.067 0.000 0.867 66 T HN -0.682 7.511 8.240 -0.023 0.033 0.454 67 A N 1.968 124.939 122.820 0.251 0.000 1.841 67 A HA -0.110 4.354 4.320 0.240 0.000 0.216 67 A C -0.428 177.197 177.584 0.068 0.000 1.199 67 A CA 4.566 56.716 52.037 0.188 0.000 0.621 67 A CB -2.502 16.589 19.000 0.152 0.000 0.835 67 A HN 0.320 8.476 8.150 0.175 0.099 0.445 68 P HA -0.330 4.074 4.420 -0.026 0.000 0.215 68 P C 2.173 179.415 177.300 -0.096 0.000 1.163 68 P CA 2.619 65.702 63.100 -0.028 0.000 0.894 68 P CB -0.566 31.119 31.700 -0.025 0.000 0.791 69 K N -1.875 118.445 120.400 -0.134 0.000 2.074 69 K HA -0.315 3.832 4.320 -0.288 0.000 0.209 69 K C 1.991 178.161 176.600 -0.717 0.000 1.048 69 K CA 2.955 59.029 56.287 -0.354 0.000 0.926 69 K CB 0.025 32.329 32.500 -0.326 0.000 0.713 69 K HN -0.345 7.867 8.250 -0.062 0.000 0.444 70 Y N -4.083 116.239 120.300 0.037 0.000 2.625 70 Y HA 0.068 4.648 4.550 0.051 0.000 0.285 70 Y C -0.548 175.315 175.900 -0.063 0.000 1.168 70 Y CA -0.772 57.335 58.100 0.012 0.000 1.250 70 Y CB -0.702 37.775 38.460 0.029 0.000 1.130 70 Y HN -0.436 7.796 8.280 -0.068 0.007 0.526 71 G N 0.306 109.050 108.800 -0.094 0.000 2.422 71 G HA2 -0.480 3.448 3.960 -0.053 0.000 0.301 71 G HA3 -0.480 3.445 3.960 -0.058 0.000 0.301 71 G C -0.229 174.641 174.900 -0.051 0.000 0.981 71 G CA 0.851 45.915 45.100 -0.060 0.000 0.994 71 G HN -0.003 8.003 8.290 -0.138 0.201 0.514 72 I N -1.180 119.354 120.570 -0.060 0.000 2.742 72 I HA -0.273 3.812 4.170 -0.141 0.000 0.287 72 I C 0.561 176.657 176.117 -0.035 0.000 1.186 72 I CA 0.230 61.474 61.300 -0.093 0.000 1.417 72 I CB -0.921 37.009 38.000 -0.117 0.000 1.377 72 I HN 0.065 8.135 8.210 -0.039 0.117 0.556 73 R N 6.481 126.960 120.500 -0.036 0.000 2.075 73 R HA 0.011 4.349 4.340 -0.003 0.000 0.226 73 R C -0.006 176.304 176.300 0.017 0.000 1.114 73 R CA 0.117 56.212 56.100 -0.009 0.000 0.972 73 R CB 0.581 30.873 30.300 -0.014 0.000 0.869 73 R HN 0.446 8.680 8.270 -0.060 0.000 0.437 74 G N -2.168 106.642 108.800 0.018 0.000 2.596 74 G HA2 0.189 4.205 3.960 0.093 0.000 0.296 74 G HA3 0.189 4.185 3.960 0.059 0.000 0.296 74 G C -2.579 172.345 174.900 0.041 0.000 1.513 74 G CA -0.507 44.626 45.100 0.056 0.000 0.851 74 G HN -0.575 7.708 8.290 -0.011 0.000 0.548 75 I N -1.795 118.812 120.570 0.061 0.000 2.577 75 I HA 0.759 5.041 4.170 0.045 -0.085 0.300 75 I C -1.817 174.309 176.117 0.016 0.000 0.990 75 I CA -3.855 57.466 61.300 0.035 0.000 1.283 75 I CB 1.267 39.272 38.000 0.009 0.000 1.411 75 I HN 0.083 8.356 8.210 0.104 0.000 0.515 76 P HA 0.249 4.932 4.420 0.096 -0.205 0.271 76 P C -0.986 176.337 177.300 0.040 0.000 1.216 76 P CA -0.486 62.644 63.100 0.051 0.000 0.771 76 P CB 1.171 32.890 31.700 0.033 0.000 0.864 77 T N 4.459 119.061 114.554 0.080 0.000 2.864 77 T HA 0.553 5.051 4.350 -0.023 -0.161 0.299 77 T C -0.847 173.908 174.700 0.092 0.000 1.011 77 T CA -0.457 61.648 62.100 0.009 0.000 0.975 77 T CB 1.626 70.413 68.868 -0.135 0.000 0.962 77 T HN 0.006 8.350 8.240 0.174 0.000 0.448 78 L N 7.241 128.499 121.223 0.058 0.000 2.265 78 L HA 0.465 5.104 4.340 0.205 -0.176 0.288 78 L C -1.650 175.302 176.870 0.137 0.000 1.058 78 L CA -0.985 53.930 54.840 0.125 0.000 0.809 78 L CB 0.294 42.386 42.059 0.055 0.000 1.179 78 L HN 1.194 9.322 8.230 -0.004 0.100 0.429 79 L N 3.443 124.788 121.223 0.203 0.000 2.298 79 L HA 0.426 4.746 4.340 -0.033 0.000 0.284 79 L C -1.865 175.058 176.870 0.088 0.000 1.013 79 L CA -1.537 53.344 54.840 0.068 0.000 0.824 79 L CB 1.768 43.897 42.059 0.116 0.000 1.221 79 L HN 0.982 9.294 8.230 0.329 0.116 0.418 80 L N 6.454 127.658 121.223 -0.032 0.000 2.302 80 L HA 0.391 4.924 4.340 0.093 -0.137 0.285 80 L C -2.331 174.480 176.870 -0.097 0.000 1.090 80 L CA -1.834 53.000 54.840 -0.011 0.000 0.866 80 L CB 0.137 42.152 42.059 -0.074 0.000 1.244 80 L HN 0.866 9.052 8.230 -0.072 0.000 0.435 81 F N 8.310 128.242 119.950 -0.030 0.000 2.413 81 F HA 0.191 4.866 4.527 -0.031 -0.167 0.359 81 F C -0.444 175.321 175.800 -0.059 0.000 1.122 81 F CA -0.508 57.461 58.000 -0.052 0.000 1.160 81 F CB 0.585 39.521 39.000 -0.107 0.000 1.146 81 F HN 1.096 9.605 8.300 0.348 0.000 0.514 82 K N 5.667 126.125 120.400 0.097 0.000 2.264 82 K HA 0.331 4.855 4.320 0.040 -0.180 0.277 82 K C -0.006 176.633 176.600 0.065 0.000 1.067 82 K CA -0.533 55.783 56.287 0.049 0.000 0.900 82 K CB 0.489 32.992 32.500 0.005 0.000 1.124 82 K HN 0.926 9.117 8.250 0.056 0.093 0.469 83 N N 5.509 124.236 118.700 0.044 0.000 2.714 83 N HA -0.311 4.496 4.740 0.006 -0.063 0.252 83 N C -0.059 175.486 175.510 0.058 0.000 1.014 83 N CA 1.365 54.433 53.050 0.030 0.000 0.735 83 N CB -1.369 37.131 38.487 0.021 0.000 0.924 83 N HN 0.948 9.346 8.380 0.030 0.000 0.540 84 G N -6.856 101.997 108.800 0.088 0.000 2.212 84 G HA2 -0.403 3.708 3.960 0.056 0.000 0.266 84 G HA3 -0.403 3.763 3.960 0.074 -0.161 0.266 84 G C -0.541 174.566 174.900 0.344 0.000 0.978 84 G CA 0.330 45.518 45.100 0.147 0.000 0.632 84 G HN 0.365 8.697 8.290 0.071 0.000 0.537 85 E N 1.576 121.916 120.200 0.233 0.000 2.156 85 E HA 0.172 4.626 4.350 0.174 0.000 0.279 85 E C -0.901 175.705 176.600 0.011 0.000 0.965 85 E CA -1.553 54.932 56.400 0.142 0.000 0.789 85 E CB 1.612 31.354 29.700 0.069 0.000 1.098 85 E HN -0.033 8.224 8.360 0.163 0.200 0.397 86 V N 6.929 126.742 119.914 -0.169 0.000 2.409 86 V HA -0.320 3.551 4.120 -0.656 -0.145 0.270 86 V C -0.028 175.950 176.094 -0.194 0.000 1.019 86 V CA 2.008 64.061 62.300 -0.411 0.000 1.066 86 V CB -0.940 30.610 31.823 -0.454 0.000 1.021 86 V HN 0.698 8.853 8.190 -0.058 0.000 0.476 87 A N 9.831 132.547 122.820 -0.174 0.000 1.898 87 A HA 0.012 4.274 4.320 -0.097 0.000 0.214 87 A C -1.139 176.355 177.584 -0.151 0.000 1.183 87 A CA 1.320 53.278 52.037 -0.131 0.000 0.622 87 A CB 0.667 19.592 19.000 -0.126 0.000 0.824 87 A HN 0.947 8.978 8.150 -0.198 0.000 0.444 88 A N -5.781 116.931 122.820 -0.180 0.000 2.581 88 A HA 0.375 4.641 4.320 -0.091 0.000 0.290 88 A C -2.882 174.679 177.584 -0.039 0.000 1.119 88 A CA -0.076 51.876 52.037 -0.142 0.000 0.670 88 A CB 2.101 20.912 19.000 -0.315 0.000 1.280 88 A HN -0.666 7.366 8.150 -0.197 0.000 0.425 89 T N -1.342 113.288 114.554 0.126 0.000 2.821 89 T HA 0.706 5.325 4.350 0.220 -0.137 0.306 89 T C -1.836 173.015 174.700 0.252 0.000 1.313 89 T CA -1.262 60.943 62.100 0.176 0.000 1.012 89 T CB 2.063 70.938 68.868 0.011 0.000 1.298 89 T HN -0.234 8.098 8.240 0.153 0.000 0.502 90 K N 4.929 125.380 120.400 0.084 0.000 2.553 90 K HA 0.275 4.560 4.320 -0.058 0.000 0.250 90 K C -2.195 174.359 176.600 -0.077 0.000 0.953 90 K CA -1.109 55.124 56.287 -0.090 0.000 0.800 90 K CB 2.842 35.085 32.500 -0.429 0.000 1.243 90 K HN 0.747 9.037 8.250 0.066 0.000 0.435 91 V N 6.361 126.236 119.914 -0.064 0.000 2.370 91 V HA 0.235 4.327 4.120 -0.047 0.000 0.279 91 V C 0.642 176.704 176.094 -0.053 0.000 1.029 91 V CA -0.999 61.271 62.300 -0.049 0.000 0.870 91 V CB -0.422 31.382 31.823 -0.033 0.000 0.984 91 V HN 0.282 8.436 8.190 -0.059 0.000 0.451 92 G N 7.583 116.357 108.800 -0.043 0.000 2.655 92 G HA2 -0.225 3.723 3.960 -0.019 0.000 0.680 92 G HA3 -0.225 3.712 3.960 -0.039 0.000 0.680 92 G C -2.211 172.650 174.900 -0.065 0.000 1.302 92 G CA -0.465 44.611 45.100 -0.040 0.000 0.872 92 G HN 0.682 8.953 8.290 -0.032 0.000 0.540 93 A N -0.558 122.229 122.820 -0.055 0.000 2.310 93 A HA 0.125 4.403 4.320 -0.071 0.000 0.260 93 A C -1.656 175.869 177.584 -0.097 0.000 1.112 93 A CA 0.312 52.309 52.037 -0.067 0.000 0.804 93 A CB 0.962 19.936 19.000 -0.043 0.000 1.081 93 A HN 0.104 8.232 8.150 -0.037 0.000 0.499 94 L N -3.019 118.145 121.223 -0.099 0.000 2.469 94 L HA 0.238 4.516 4.340 -0.104 0.000 0.256 94 L C -1.289 175.539 176.870 -0.069 0.000 1.006 94 L CA -1.221 53.553 54.840 -0.110 0.000 0.832 94 L CB 3.900 45.854 42.059 -0.175 0.000 1.421 94 L HN 0.055 8.236 8.230 -0.083 0.000 0.410 95 S N 0.380 116.049 115.700 -0.051 0.000 2.610 95 S HA 0.298 4.752 4.470 -0.026 0.000 0.273 95 S C 0.613 175.201 174.600 -0.019 0.000 1.274 95 S CA -1.151 57.032 58.200 -0.028 0.000 1.023 95 S CB 1.372 64.562 63.200 -0.017 0.000 0.962 95 S HN -0.038 8.239 8.310 -0.055 0.000 0.523 96 K N 3.092 123.489 120.400 -0.005 0.000 2.034 96 K HA -0.359 3.967 4.320 0.009 0.000 0.214 96 K C 2.070 178.689 176.600 0.032 0.000 1.051 96 K CA 3.653 59.948 56.287 0.013 0.000 0.931 96 K CB -0.553 31.959 32.500 0.020 0.000 0.715 96 K HN 0.553 8.800 8.250 -0.006 0.000 0.446 97 G N -3.169 105.649 108.800 0.029 0.000 2.514 97 G HA2 -0.291 3.701 3.960 0.054 0.000 0.217 97 G HA3 -0.291 3.687 3.960 0.031 0.000 0.217 97 G C 1.634 176.562 174.900 0.048 0.000 1.198 97 G CA 1.974 47.098 45.100 0.040 0.000 0.780 97 G HN 0.283 8.584 8.290 0.019 0.000 0.565 98 Q N 1.812 121.627 119.800 0.026 0.000 2.096 98 Q HA -0.312 4.187 4.340 0.047 -0.132 0.204 98 Q C 2.795 178.818 176.000 0.039 0.000 0.982 98 Q CA 2.527 58.345 55.803 0.025 0.000 0.850 98 Q CB -0.500 28.229 28.738 -0.014 0.000 0.901 98 Q HN -0.606 7.670 8.270 0.011 0.000 0.422 99 L N 0.603 121.829 121.223 0.005 0.000 2.017 99 L HA -0.359 3.955 4.340 -0.043 0.000 0.208 99 L C 1.485 178.417 176.870 0.103 0.000 1.073 99 L CA 3.135 57.980 54.840 0.008 0.000 0.745 99 L CB -0.435 41.600 42.059 -0.039 0.000 0.894 99 L HN 0.443 8.662 8.230 -0.009 0.005 0.432 100 K N -0.792 119.676 120.400 0.113 0.000 2.032 100 K HA -0.411 4.037 4.320 0.212 0.000 0.209 100 K C 2.714 179.433 176.600 0.198 0.000 1.048 100 K CA 3.923 60.330 56.287 0.200 0.000 0.927 100 K CB -0.327 32.307 32.500 0.223 0.000 0.712 100 K HN 0.262 8.459 8.250 0.089 0.106 0.441 101 E N -0.534 119.758 120.200 0.153 0.000 2.038 101 E HA -0.375 4.047 4.350 0.119 0.000 0.195 101 E C 2.177 178.878 176.600 0.168 0.000 1.000 101 E CA 3.022 59.504 56.400 0.137 0.000 0.803 101 E CB -0.176 29.588 29.700 0.107 0.000 0.750 101 E HN -0.048 8.388 8.360 0.127 0.000 0.448 102 F N 0.950 120.903 119.950 0.005 0.000 2.065 102 F HA -0.445 4.077 4.527 -0.009 0.000 0.298 102 F C 1.671 177.456 175.800 -0.025 0.000 1.112 102 F CA 3.502 61.494 58.000 -0.014 0.000 1.212 102 F CB 0.241 39.225 39.000 -0.026 0.000 0.975 102 F HN 0.136 8.499 8.300 0.287 0.109 0.476 103 L N -2.436 118.878 121.223 0.151 0.000 1.994 103 L HA -0.587 3.648 4.340 -0.174 0.000 0.208 103 L C 1.732 178.582 176.870 -0.033 0.000 1.071 103 L CA 3.276 58.080 54.840 -0.059 0.000 0.745 103 L CB -0.707 41.228 42.059 -0.207 0.000 0.892 103 L HN 0.334 8.736 8.230 0.287 0.000 0.431 104 D N -0.836 119.625 120.400 0.101 0.000 2.116 104 D HA -0.425 4.335 4.640 0.200 0.000 0.193 104 D C 2.003 178.324 176.300 0.034 0.000 0.998 104 D CA 3.750 57.831 54.000 0.135 0.000 0.836 104 D CB -0.026 40.869 40.800 0.158 0.000 0.951 104 D HN 0.236 8.585 8.370 0.147 0.109 0.449 105 A N -2.092 120.726 122.820 -0.003 0.000 1.978 105 A HA -0.227 4.082 4.320 -0.017 0.000 0.220 105 A C 1.779 179.305 177.584 -0.096 0.000 1.170 105 A CA 2.984 54.995 52.037 -0.042 0.000 0.636 105 A CB -0.803 18.171 19.000 -0.043 0.000 0.810 105 A HN 0.397 8.452 8.150 0.022 0.107 0.448 106 N N -2.418 116.182 118.700 -0.166 0.000 2.173 106 N HA -0.124 4.508 4.740 -0.180 0.000 0.184 106 N C 1.985 177.436 175.510 -0.098 0.000 1.025 106 N CA 2.152 55.088 53.050 -0.189 0.000 0.852 106 N CB 0.612 38.911 38.487 -0.314 0.000 0.998 106 N HN -0.683 7.457 8.380 -0.189 0.126 0.427 107 L N -1.404 119.784 121.223 -0.057 0.000 2.012 107 L HA -0.301 4.030 4.340 -0.016 0.000 0.210 107 L C 0.723 177.592 176.870 -0.001 0.000 1.073 107 L CA 2.443 57.279 54.840 -0.006 0.000 0.748 107 L CB 0.309 42.402 42.059 0.057 0.000 0.891 107 L HN 0.023 8.216 8.230 -0.062 0.000 0.431 108 A N 0.000 122.820 122.820 0.000 0.000 2.254 108 A HA 0.000 4.323 4.320 0.004 0.000 0.244 108 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 108 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 108 A HN 0.000 8.045 8.150 0.003 0.107 0.486