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 1hct_1_B DATA FIRST_RESID 140 DATA SEQUENCE MDSIQAEEWY FGKITRRESE RLLLNAENPR GTFLVRESET TKGAYCLSVS DATA SEQUENCE DFDNAKGLNV KHYKIRKLDS GGFYITSRTQ FNSLQQLVAY YSKHADGLCH DATA SEQUENCE RLTTVCP 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 140 M HA 0.000 4.454 4.480 -0.044 0.000 0.227 140 M C 0.000 176.259 176.300 -0.069 0.000 1.140 140 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 140 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 141 D N 3.036 123.388 120.400 -0.079 0.000 2.433 141 D HA 0.241 4.806 4.640 -0.125 0.000 0.255 141 D C -1.099 175.131 176.300 -0.116 0.000 1.226 141 D CA 0.139 54.071 54.000 -0.114 0.000 1.015 141 D CB 0.796 41.518 40.800 -0.130 0.000 1.091 141 D HN -0.137 8.191 8.370 -0.069 0.000 0.527 142 S N -1.077 114.527 115.700 -0.160 0.000 2.672 142 S HA 0.199 4.611 4.470 -0.097 0.000 0.271 142 S C -0.287 174.188 174.600 -0.209 0.000 1.171 142 S CA -0.397 57.717 58.200 -0.145 0.000 0.817 142 S CB 2.375 65.497 63.200 -0.130 0.000 1.150 142 S HN -0.215 7.973 8.310 -0.204 0.000 0.478 143 I N 1.713 122.196 120.570 -0.146 0.000 2.700 143 I HA -0.296 3.800 4.170 -0.123 0.000 0.261 143 I C -0.146 175.724 176.117 -0.412 0.000 1.219 143 I CA 1.886 63.107 61.300 -0.131 0.000 1.463 143 I CB -0.056 37.970 38.000 0.044 0.000 1.092 143 I HN 0.378 8.538 8.210 -0.084 0.000 0.452 144 Q N -0.993 118.494 119.800 -0.521 0.000 2.228 144 Q HA 0.008 3.271 4.340 -1.795 0.000 0.211 144 Q C -0.466 174.982 176.000 -0.920 0.000 0.890 144 Q CA 0.096 55.316 55.803 -0.971 0.000 0.953 144 Q CB -0.364 28.104 28.738 -0.450 0.000 1.053 144 Q HN 0.117 8.139 8.270 -0.326 0.052 0.471 145 A N -2.692 119.717 122.820 -0.684 0.000 3.124 145 A HA 0.209 4.319 4.320 -0.349 0.000 0.204 145 A C -1.562 175.792 177.584 -0.383 0.000 1.231 145 A CA 0.031 51.820 52.037 -0.413 0.000 1.295 145 A CB 0.883 19.706 19.000 -0.295 0.000 1.221 145 A HN -0.373 7.297 8.150 -0.627 0.104 0.744 146 E N -0.349 119.545 120.200 -0.510 0.000 2.351 146 E HA 0.086 4.093 4.350 -0.571 0.000 0.255 146 E C 1.014 177.217 176.600 -0.661 0.000 1.188 146 E CA -0.961 54.967 56.400 -0.787 0.000 0.940 146 E CB 1.053 29.694 29.700 -1.765 0.000 1.094 146 E HN -0.156 7.923 8.360 -0.468 0.000 0.474 147 E N 0.351 120.163 120.200 -0.647 0.000 2.333 147 E HA -0.220 4.003 4.350 -0.211 0.000 0.198 147 E C -0.531 175.966 176.600 -0.172 0.000 1.007 147 E CA 2.653 58.871 56.400 -0.304 0.000 0.845 147 E CB -0.095 29.525 29.700 -0.133 0.000 0.766 147 E HN 0.649 8.598 8.360 -0.685 0.000 0.507 148 W N -7.084 114.273 121.300 0.096 0.000 2.357 148 W HA 0.181 4.871 4.660 0.048 0.000 0.386 148 W C -1.960 174.668 176.519 0.181 0.000 0.889 148 W CA -2.609 54.798 57.345 0.104 0.000 2.425 148 W CB -0.225 29.329 29.460 0.157 0.000 1.244 148 W HN -0.702 6.555 8.180 -1.435 0.062 0.646 149 Y N 1.609 121.932 120.300 0.038 0.000 2.326 149 Y HA 0.267 5.164 4.550 0.315 -0.158 0.331 149 Y C -2.196 173.739 175.900 0.057 0.000 0.962 149 Y CA -0.537 57.620 58.100 0.095 0.000 1.167 149 Y CB 1.969 40.340 38.460 -0.147 0.000 1.148 149 Y HN -0.409 7.745 8.280 0.013 0.134 0.463 150 F N 7.987 127.979 119.950 0.069 0.000 2.667 150 F HA 0.049 4.664 4.527 0.146 0.000 0.288 150 F C -0.233 175.658 175.800 0.152 0.000 1.086 150 F CA 0.457 58.525 58.000 0.113 0.000 1.297 150 F CB 3.330 42.350 39.000 0.033 0.000 1.059 150 F HN 0.023 8.363 8.300 0.067 0.000 0.624 151 G N -1.914 107.006 108.800 0.200 0.000 2.341 151 G HA2 -0.243 3.917 3.960 0.334 0.000 0.196 151 G HA3 -0.243 3.886 3.960 0.282 0.000 0.196 151 G C -2.183 172.792 174.900 0.126 0.000 1.231 151 G CA -0.595 44.646 45.100 0.235 0.000 1.155 151 G HN -0.558 7.697 8.290 -0.058 0.000 0.529 152 K N 3.109 123.585 120.400 0.126 0.000 2.263 152 K HA 0.166 4.519 4.320 0.055 0.000 0.282 152 K C -0.319 176.329 176.600 0.081 0.000 1.089 152 K CA -0.629 55.706 56.287 0.079 0.000 0.907 152 K CB -0.468 32.071 32.500 0.065 0.000 1.148 152 K HN 0.026 8.364 8.250 0.147 0.000 0.470 153 I N 2.125 122.733 120.570 0.064 0.000 3.076 153 I HA 0.366 4.573 4.170 0.063 0.000 0.313 153 I C -0.896 175.238 176.117 0.027 0.000 1.053 153 I CA -2.439 58.889 61.300 0.048 0.000 1.048 153 I CB 2.239 40.249 38.000 0.016 0.000 1.264 153 I HN -0.387 8.010 8.210 0.052 -0.156 0.498 154 T N -3.969 110.594 114.554 0.017 0.000 2.824 154 T HA 0.096 4.454 4.350 0.012 0.000 0.277 154 T C 0.712 175.417 174.700 0.008 0.000 0.975 154 T CA -1.733 60.373 62.100 0.011 0.000 0.966 154 T CB 2.368 71.241 68.868 0.007 0.000 1.054 154 T HN 0.003 8.252 8.240 0.014 0.000 0.533 155 R N 0.627 121.129 120.500 0.003 0.000 2.062 155 R HA -0.236 4.116 4.340 0.020 0.000 0.226 155 R C 1.997 178.299 176.300 0.004 0.000 1.125 155 R CA 3.813 59.914 56.100 0.002 0.000 0.966 155 R CB 0.080 30.366 30.300 -0.024 0.000 0.861 155 R HN 0.457 8.726 8.270 -0.001 0.000 0.433 156 R N -1.060 119.438 120.500 -0.005 0.000 2.096 156 R HA -0.294 4.043 4.340 -0.005 0.000 0.240 156 R C 2.452 178.749 176.300 -0.005 0.000 1.139 156 R CA 3.014 59.111 56.100 -0.005 0.000 0.952 156 R CB -0.725 29.571 30.300 -0.007 0.000 0.854 156 R HN 0.175 8.441 8.270 -0.007 0.000 0.436 157 E N -2.322 117.872 120.200 -0.011 0.000 2.204 157 E HA -0.235 4.096 4.350 -0.032 0.000 0.194 157 E C 2.288 178.863 176.600 -0.043 0.000 0.989 157 E CA 2.993 59.374 56.400 -0.031 0.000 0.824 157 E CB -0.419 29.259 29.700 -0.037 0.000 0.756 157 E HN -0.474 7.882 8.360 -0.008 0.000 0.477 158 S N -0.424 115.269 115.700 -0.011 0.000 2.344 158 S HA -0.314 4.127 4.470 -0.047 0.000 0.217 158 S C 2.255 176.870 174.600 0.024 0.000 1.033 158 S CA 3.495 61.702 58.200 0.011 0.000 1.017 158 S CB -0.408 62.863 63.200 0.118 0.000 0.941 158 S HN -0.767 7.402 8.310 0.003 0.143 0.430 159 E N -0.278 119.966 120.200 0.075 0.000 2.338 159 E HA -0.291 4.117 4.350 0.097 0.000 0.197 159 E C 2.605 179.215 176.600 0.015 0.000 1.007 159 E CA 2.705 59.149 56.400 0.074 0.000 0.849 159 E CB -0.341 29.407 29.700 0.079 0.000 0.774 159 E HN -0.586 7.822 8.360 0.080 0.000 0.506 160 R N -0.994 119.502 120.500 -0.007 0.000 2.200 160 R HA -0.125 4.208 4.340 -0.012 0.000 0.208 160 R C 1.148 177.420 176.300 -0.045 0.000 1.033 160 R CA 1.789 57.876 56.100 -0.022 0.000 1.000 160 R CB -0.119 30.167 30.300 -0.024 0.000 0.906 160 R HN -0.491 7.609 8.270 -0.006 0.165 0.462 161 L N -3.016 118.163 121.223 -0.073 0.000 2.249 161 L HA -0.139 4.136 4.340 -0.108 0.000 0.207 161 L C 1.536 178.351 176.870 -0.092 0.000 1.090 161 L CA 2.057 56.828 54.840 -0.115 0.000 0.802 161 L CB 0.456 42.392 42.059 -0.205 0.000 0.947 161 L HN -0.360 7.674 8.230 -0.067 0.156 0.453 162 L N -4.013 117.167 121.223 -0.071 0.000 2.249 162 L HA -0.116 4.184 4.340 -0.066 0.000 0.207 162 L C 1.431 178.287 176.870 -0.023 0.000 1.090 162 L CA 1.377 56.184 54.840 -0.056 0.000 0.802 162 L CB 0.545 42.565 42.059 -0.065 0.000 0.947 162 L HN -0.733 7.459 8.230 -0.062 0.000 0.453 163 L N -4.135 117.082 121.223 -0.010 0.000 2.610 163 L HA -0.196 4.156 4.340 0.020 0.000 0.232 163 L C -0.386 176.486 176.870 0.004 0.000 1.149 163 L CA 0.171 55.016 54.840 0.009 0.000 0.872 163 L CB -0.235 41.832 42.059 0.014 0.000 0.992 163 L HN -0.697 7.422 8.230 -0.013 0.104 0.447 164 N N -0.973 117.719 118.700 -0.013 0.000 2.332 164 N HA -0.227 4.507 4.740 -0.011 0.000 0.274 164 N C 0.703 176.210 175.510 -0.004 0.000 1.351 164 N CA 0.973 54.015 53.050 -0.014 0.000 0.875 164 N CB 0.452 38.922 38.487 -0.029 0.000 1.140 164 N HN -0.513 7.776 8.380 -0.025 0.076 0.489 165 A N 2.619 125.441 122.820 0.004 0.000 2.093 165 A HA -0.211 4.125 4.320 0.027 0.000 0.222 165 A C 0.351 177.931 177.584 -0.006 0.000 1.162 165 A CA 2.338 54.381 52.037 0.011 0.000 0.655 165 A CB -0.061 18.947 19.000 0.013 0.000 0.805 165 A HN 0.197 8.349 8.150 0.004 0.000 0.461 166 E N -2.445 117.747 120.200 -0.013 0.000 2.296 166 E HA 0.023 4.358 4.350 -0.025 0.000 0.196 166 E C -1.003 175.580 176.600 -0.029 0.000 1.143 166 E CA -0.574 55.812 56.400 -0.022 0.000 1.145 166 E CB -0.955 28.734 29.700 -0.018 0.000 1.215 166 E HN 0.218 8.522 8.360 -0.011 0.049 0.447 167 N N 0.555 119.237 118.700 -0.030 0.000 2.269 167 N HA 0.371 5.086 4.740 -0.042 0.000 0.304 167 N C -2.280 173.202 175.510 -0.047 0.000 1.072 167 N CA -3.295 49.733 53.050 -0.038 0.000 0.802 167 N CB 1.970 40.436 38.487 -0.035 0.000 1.348 167 N HN -0.542 7.713 8.380 -0.022 0.111 0.484 168 P HA 0.189 4.555 4.420 -0.090 0.000 0.276 168 P C -1.514 175.739 177.300 -0.080 0.000 1.252 168 P CA -0.655 62.400 63.100 -0.074 0.000 0.802 168 P CB 1.260 32.921 31.700 -0.066 0.000 1.035 169 R N 0.869 121.307 120.500 -0.104 0.000 2.288 169 R HA -0.300 3.996 4.340 -0.073 0.000 0.330 169 R C 0.263 176.375 176.300 -0.313 0.000 1.069 169 R CA 1.286 57.304 56.100 -0.136 0.000 0.941 169 R CB -0.225 30.029 30.300 -0.077 0.000 0.998 169 R HN 0.252 8.455 8.270 -0.112 0.000 0.452 170 G N 6.916 115.556 108.800 -0.267 0.000 2.370 170 G HA2 -0.235 3.527 3.960 -0.330 0.000 0.174 170 G HA3 -0.235 3.531 3.960 -0.322 0.000 0.174 170 G C -0.886 174.017 174.900 0.005 0.000 1.002 170 G CA -0.223 44.720 45.100 -0.262 0.000 0.730 170 G HN 0.463 8.663 8.290 -0.152 0.000 0.497 171 T N 4.195 118.739 114.554 -0.017 0.000 2.919 171 T HA 0.358 4.728 4.350 -0.043 -0.046 0.302 171 T C -0.689 174.045 174.700 0.055 0.000 1.031 171 T CA 1.108 63.194 62.100 -0.024 0.000 1.127 171 T CB 0.278 69.098 68.868 -0.081 0.000 0.952 171 T HN -0.399 7.806 8.240 -0.060 0.000 0.540 172 F N 1.619 121.553 119.950 -0.027 0.000 2.726 172 F HA 0.761 5.337 4.527 -0.064 -0.088 0.324 172 F C -2.919 172.885 175.800 0.006 0.000 1.140 172 F CA -2.349 55.628 58.000 -0.039 0.000 0.964 172 F CB 3.800 42.765 39.000 -0.058 0.000 1.399 172 F HN 0.146 7.983 8.300 -0.593 0.107 0.491 173 L N -8.439 112.921 121.223 0.229 0.000 2.612 173 L HA 0.447 4.857 4.340 0.118 0.000 0.256 173 L C -2.699 174.321 176.870 0.249 0.000 0.949 173 L CA 0.083 55.017 54.840 0.157 0.000 0.867 173 L CB 3.757 45.824 42.059 0.012 0.000 1.417 173 L HN 0.242 8.685 8.230 0.354 0.000 0.414 174 V N 1.635 121.721 119.914 0.288 0.000 2.257 174 V HA 0.430 4.787 4.120 0.121 -0.165 0.269 174 V C -0.524 175.613 176.094 0.073 0.000 1.040 174 V CA -1.242 61.166 62.300 0.180 0.000 0.813 174 V CB -0.316 31.635 31.823 0.214 0.000 1.065 174 V HN -0.041 8.382 8.190 0.389 0.000 0.457 175 R N 5.918 126.448 120.500 0.050 0.000 2.549 175 R HA 0.427 4.731 4.340 -0.060 0.000 0.259 175 R C -1.152 175.154 176.300 0.010 0.000 1.095 175 R CA -2.227 53.872 56.100 -0.002 0.000 1.148 175 R CB 1.610 31.925 30.300 0.025 0.000 1.181 175 R HN -0.203 8.108 8.270 0.068 0.000 0.571 176 E N -0.877 119.311 120.200 -0.020 0.000 2.319 176 E HA 0.028 4.346 4.350 -0.053 0.000 0.268 176 E C 0.509 177.076 176.600 -0.055 0.000 1.050 176 E CA -0.236 56.137 56.400 -0.044 0.000 0.878 176 E CB 1.797 31.485 29.700 -0.021 0.000 1.066 176 E HN -0.403 7.946 8.360 -0.019 0.000 0.406 177 S N 4.452 120.072 115.700 -0.134 0.000 2.593 177 S HA -0.196 4.253 4.470 -0.035 0.000 0.300 177 S C -0.051 174.528 174.600 -0.035 0.000 1.267 177 S CA 2.073 60.228 58.200 -0.075 0.000 1.065 177 S CB 0.325 63.460 63.200 -0.108 0.000 0.807 177 S HN 0.083 8.223 8.310 -0.284 0.000 0.499 178 E N 6.024 126.217 120.200 -0.012 0.000 2.444 178 E HA 0.118 4.465 4.350 -0.005 0.000 0.203 178 E C 0.592 177.187 176.600 -0.008 0.000 0.847 178 E CA 2.007 58.404 56.400 -0.005 0.000 1.142 178 E CB 1.542 31.246 29.700 0.007 0.000 1.125 178 E HN 0.701 9.058 8.360 -0.004 0.000 0.521 179 T N -2.704 111.843 114.554 -0.010 0.000 3.215 179 T HA 0.347 4.688 4.350 -0.014 0.000 0.271 179 T C -0.489 174.204 174.700 -0.013 0.000 1.012 179 T CA 0.174 62.265 62.100 -0.015 0.000 0.899 179 T CB 0.104 68.956 68.868 -0.026 0.000 1.089 179 T HN -0.273 7.964 8.240 -0.006 0.000 0.552 180 T N 0.250 114.798 114.554 -0.010 0.000 2.669 180 T HA 0.158 4.506 4.350 -0.004 0.000 0.283 180 T C -0.530 174.166 174.700 -0.006 0.000 1.019 180 T CA -1.234 60.862 62.100 -0.005 0.000 1.039 180 T CB 1.811 70.679 68.868 -0.000 0.000 1.374 180 T HN -0.738 7.420 8.240 -0.013 0.075 0.523 181 K N -0.418 119.984 120.400 0.003 0.000 2.293 181 K HA -0.088 4.235 4.320 0.005 0.000 0.248 181 K C 1.957 178.545 176.600 -0.021 0.000 1.094 181 K CA 0.513 56.803 56.287 0.004 0.000 0.824 181 K CB 0.180 32.696 32.500 0.027 0.000 1.106 181 K HN 0.001 8.257 8.250 0.011 0.000 0.514 182 G N -1.399 107.388 108.800 -0.021 0.000 3.414 182 G HA2 0.004 3.909 3.960 -0.092 0.000 0.258 182 G HA3 0.004 3.937 3.960 -0.045 0.000 0.258 182 G C -1.875 172.928 174.900 -0.161 0.000 1.348 182 G CA -0.570 44.486 45.100 -0.074 0.000 1.319 182 G HN 0.264 8.557 8.290 0.004 0.000 0.555 183 A N 0.670 123.412 122.820 -0.131 0.000 2.896 183 A HA 0.071 4.356 4.320 -0.058 0.000 0.232 183 A C -1.899 175.407 177.584 -0.464 0.000 1.809 183 A CA -0.510 51.449 52.037 -0.130 0.000 0.855 183 A CB 1.524 20.577 19.000 0.088 0.000 1.773 183 A HN -0.550 7.437 8.150 -0.070 0.121 0.644 184 Y N -6.756 113.560 120.300 0.026 0.000 2.693 184 Y HA 0.410 5.019 4.550 -0.019 -0.070 0.331 184 Y C -0.578 175.315 175.900 -0.012 0.000 1.092 184 Y CA -0.695 57.387 58.100 -0.031 0.000 1.131 184 Y CB 4.562 42.943 38.460 -0.132 0.000 1.318 184 Y HN -0.648 7.771 8.280 0.232 0.000 0.510 185 C N -0.973 118.426 119.300 0.166 0.000 2.620 185 C HA 0.250 4.853 4.460 0.105 -0.080 0.356 185 C C -2.323 172.719 174.990 0.088 0.000 1.082 185 C CA -0.714 58.368 59.018 0.108 0.000 1.293 185 C CB 2.846 30.643 27.740 0.096 0.000 1.836 185 C HN 0.364 8.713 8.230 0.198 0.000 0.453 186 L N 7.794 129.061 121.223 0.073 0.000 2.259 186 L HA 0.659 5.232 4.340 0.065 -0.194 0.288 186 L C -1.796 175.105 176.870 0.052 0.000 1.051 186 L CA -1.195 53.672 54.840 0.044 0.000 0.824 186 L CB 1.136 43.173 42.059 -0.037 0.000 1.206 186 L HN 0.029 8.310 8.230 0.085 0.000 0.429 187 S N 7.157 122.868 115.700 0.018 0.000 2.654 187 S HA 0.487 5.031 4.470 -0.080 -0.122 0.283 187 S C -1.449 173.160 174.600 0.015 0.000 1.180 187 S CA -0.006 58.133 58.200 -0.101 0.000 1.021 187 S CB 1.738 64.707 63.200 -0.386 0.000 1.018 187 S HN 0.134 8.469 8.310 0.042 0.000 0.532 188 V N -0.717 119.202 119.914 0.008 0.000 3.167 188 V HA 0.726 5.079 4.120 0.144 -0.146 0.310 188 V C -1.026 175.082 176.094 0.023 0.000 1.207 188 V CA -2.699 59.645 62.300 0.073 0.000 1.059 188 V CB 4.063 35.928 31.823 0.070 0.000 1.079 188 V HN 0.179 8.347 8.190 -0.036 0.000 0.446 189 S N -0.368 115.347 115.700 0.025 0.000 2.568 189 S HA 0.480 4.957 4.470 0.012 0.000 0.302 189 S C -1.668 172.939 174.600 0.013 0.000 1.082 189 S CA -1.697 56.508 58.200 0.009 0.000 1.009 189 S CB 2.644 65.840 63.200 -0.008 0.000 1.069 189 S HN 0.155 8.488 8.310 0.039 0.000 0.500 190 D N 0.881 121.309 120.400 0.046 0.000 2.602 190 D HA 0.361 5.030 4.640 0.048 0.000 0.236 190 D C -2.451 173.935 176.300 0.143 0.000 1.209 190 D CA -0.197 53.850 54.000 0.078 0.000 0.831 190 D CB 3.773 44.626 40.800 0.089 0.000 1.478 190 D HN -0.232 8.168 8.370 0.051 0.000 0.438 191 F N 1.224 121.180 119.950 0.009 0.000 2.631 191 F HA 0.630 5.277 4.527 0.005 -0.116 0.328 191 F C -2.404 173.412 175.800 0.026 0.000 1.067 191 F CA -1.713 56.293 58.000 0.010 0.000 0.969 191 F CB 4.370 43.370 39.000 0.001 0.000 1.332 191 F HN 0.186 8.630 8.300 0.241 0.000 0.490 192 D N -0.111 119.457 120.400 -1.386 0.000 2.694 192 D HA 0.047 4.509 4.640 -0.297 0.000 0.260 192 D C -2.410 173.351 176.300 -0.897 0.000 1.250 192 D CA -0.345 53.222 54.000 -0.722 0.000 0.763 192 D CB 2.968 43.561 40.800 -0.345 0.000 1.311 192 D HN -0.037 6.580 8.370 -2.921 0.000 0.420 193 N N 0.285 118.791 118.700 -0.322 0.000 2.362 193 N HA -0.075 4.580 4.740 -0.141 0.000 0.204 193 N C -0.282 175.146 175.510 -0.138 0.000 1.166 193 N CA 0.193 53.154 53.050 -0.150 0.000 0.831 193 N CB -0.100 38.390 38.487 0.005 0.000 1.008 193 N HN 0.236 8.511 8.380 -0.174 0.000 0.472 194 A N -0.855 121.848 122.820 -0.195 0.000 1.887 194 A HA -0.009 4.263 4.320 -0.081 0.000 0.212 194 A C 0.723 178.241 177.584 -0.111 0.000 1.198 194 A CA 1.816 53.780 52.037 -0.122 0.000 0.628 194 A CB 0.504 19.435 19.000 -0.115 0.000 0.847 194 A HN 0.420 8.287 8.150 -0.291 0.108 0.449 195 K N -5.024 115.282 120.400 -0.156 0.000 2.864 195 K HA 0.256 4.538 4.320 -0.063 0.000 0.192 195 K C 0.025 176.561 176.600 -0.107 0.000 1.576 195 K CA 0.311 56.539 56.287 -0.099 0.000 1.283 195 K CB 2.451 34.907 32.500 -0.074 0.000 1.778 195 K HN 0.079 8.186 8.250 -0.238 0.000 0.611 196 G N -0.936 107.736 108.800 -0.214 0.000 2.600 196 G HA2 -0.056 3.874 3.960 -0.049 0.000 0.072 196 G HA3 -0.056 3.907 3.960 0.005 0.000 0.072 196 G C -2.737 172.008 174.900 -0.259 0.000 1.051 196 G CA 0.644 45.661 45.100 -0.137 0.000 1.230 196 G HN -0.435 7.684 8.290 -0.286 0.000 0.547 197 L N -2.608 118.628 121.223 0.022 0.000 2.385 197 L HA 0.791 5.210 4.340 -0.007 -0.084 0.273 197 L C -1.360 175.527 176.870 0.029 0.000 0.990 197 L CA -1.225 53.663 54.840 0.080 0.000 0.821 197 L CB 2.288 44.501 42.059 0.257 0.000 1.279 197 L HN -0.125 8.144 8.230 0.065 0.000 0.412 198 N N 2.007 120.714 118.700 0.012 0.000 2.879 198 N HA 0.313 5.063 4.740 0.018 0.000 0.329 198 N C -1.968 173.563 175.510 0.036 0.000 1.337 198 N CA -0.892 52.168 53.050 0.017 0.000 0.844 198 N CB 2.901 41.388 38.487 -0.000 0.000 1.236 198 N HN -0.193 8.190 8.380 0.006 0.000 0.601 199 V N -0.406 119.537 119.914 0.050 0.000 2.638 199 V HA 0.281 4.529 4.120 0.025 -0.113 0.306 199 V C -0.886 175.260 176.094 0.086 0.000 1.052 199 V CA -1.248 61.081 62.300 0.048 0.000 0.885 199 V CB 2.150 34.002 31.823 0.049 0.000 0.999 199 V HN 0.146 8.369 8.190 0.054 0.000 0.424 200 K N 6.481 126.915 120.400 0.057 0.000 2.316 200 K HA 0.298 4.648 4.320 0.051 0.000 0.267 200 K C -1.088 175.521 176.600 0.016 0.000 1.025 200 K CA -1.484 54.840 56.287 0.060 0.000 0.896 200 K CB 1.135 33.720 32.500 0.143 0.000 1.124 200 K HN -0.022 8.252 8.250 0.041 0.000 0.451 201 H N 5.500 124.499 119.070 -0.118 0.000 2.690 201 H HA 0.048 4.613 4.556 0.015 0.000 0.314 201 H C -0.175 175.015 175.328 -0.231 0.000 1.069 201 H CA 0.036 56.032 56.048 -0.087 0.000 1.436 201 H CB 0.389 30.101 29.762 -0.084 0.000 1.462 201 H HN 0.598 9.010 8.280 0.220 0.000 0.511 202 Y N 5.724 126.022 120.300 -0.004 0.000 2.842 202 Y HA 0.118 4.648 4.550 -0.034 0.000 0.334 202 Y C -1.210 174.674 175.900 -0.027 0.000 1.019 202 Y CA -1.243 56.827 58.100 -0.050 0.000 1.258 202 Y CB -0.433 37.932 38.460 -0.157 0.000 1.106 202 Y HN 0.244 8.624 8.280 0.165 0.000 0.545 203 K N 0.809 121.252 120.400 0.070 0.000 2.530 203 K HA -0.224 4.143 4.320 0.078 0.000 0.280 203 K C -0.823 175.819 176.600 0.070 0.000 1.004 203 K CA 0.806 57.130 56.287 0.062 0.000 1.071 203 K CB -0.416 32.095 32.500 0.019 0.000 0.876 203 K HN 0.182 8.434 8.250 0.002 0.000 0.487 204 I N 4.585 125.208 120.570 0.089 0.000 2.337 204 I HA 0.062 4.288 4.170 0.094 0.000 0.291 204 I C -0.232 175.939 176.117 0.091 0.000 1.046 204 I CA -0.862 60.500 61.300 0.104 0.000 1.324 204 I CB 0.836 38.911 38.000 0.124 0.000 1.409 204 I HN -0.336 7.935 8.210 0.101 0.000 0.494 205 R N 6.403 126.865 120.500 -0.063 0.000 2.801 205 R HA -0.070 4.212 4.340 -0.095 0.000 0.273 205 R C -0.617 175.801 176.300 0.197 0.000 1.080 205 R CA 0.414 56.385 56.100 -0.215 0.000 1.197 205 R CB 0.698 30.256 30.300 -1.235 0.000 1.109 205 R HN 0.361 8.633 8.270 -0.125 -0.076 0.535 206 K N 0.786 121.387 120.400 0.335 0.000 2.578 206 K HA 0.194 5.044 4.320 0.566 -0.190 0.250 206 K C -1.268 175.568 176.600 0.394 0.000 0.955 206 K CA -1.008 55.559 56.287 0.468 0.000 0.825 206 K CB 1.963 34.713 32.500 0.417 0.000 1.151 206 K HN 0.126 8.524 8.250 0.247 0.000 0.432 207 L N 6.213 127.577 121.223 0.235 0.000 2.455 207 L HA -0.042 4.322 4.340 0.042 0.000 0.272 207 L C 0.757 177.632 176.870 0.008 0.000 1.174 207 L CA 0.185 55.041 54.840 0.025 0.000 0.869 207 L CB 0.451 42.412 42.059 -0.163 0.000 1.130 207 L HN -0.129 8.061 8.230 0.154 0.132 0.474 208 D N 2.708 123.118 120.400 0.017 0.000 2.311 208 D HA -0.235 4.430 4.640 0.040 0.000 0.212 208 D C 0.355 176.646 176.300 -0.015 0.000 0.972 208 D CA 2.440 56.450 54.000 0.016 0.000 0.887 208 D CB 0.085 40.894 40.800 0.016 0.000 0.915 208 D HN 0.550 8.931 8.370 0.017 0.000 0.497 209 S N -3.048 112.623 115.700 -0.049 0.000 2.371 209 S HA -0.100 4.346 4.470 -0.040 0.000 0.224 209 S C 0.294 174.855 174.600 -0.065 0.000 1.029 209 S CA 0.419 58.585 58.200 -0.058 0.000 0.978 209 S CB 0.596 63.746 63.200 -0.082 0.000 0.833 209 S HN -0.352 7.863 8.310 -0.066 0.055 0.466 210 G N 0.907 109.643 108.800 -0.107 0.000 2.599 210 G HA2 -0.091 3.803 3.960 -0.110 0.000 0.235 210 G HA3 -0.091 3.814 3.960 -0.092 0.000 0.235 210 G C -2.090 172.621 174.900 -0.316 0.000 3.235 210 G CA -0.283 44.731 45.100 -0.142 0.000 0.824 210 G HN -0.619 7.508 8.290 -0.124 0.089 0.510 211 G N -0.485 107.990 108.800 -0.541 0.000 2.578 211 G HA2 0.787 3.994 3.960 -1.255 0.000 0.302 211 G HA3 0.787 4.525 3.960 -0.470 -0.059 0.302 211 G C -2.524 171.638 174.900 -1.229 0.000 1.243 211 G CA 0.351 44.895 45.100 -0.927 0.000 0.843 211 G HN -0.727 7.320 8.290 -0.404 0.000 0.486 212 F N -4.513 115.589 119.950 0.253 0.000 2.711 212 F HA 0.494 5.404 4.527 0.430 -0.125 0.313 212 F C -2.036 174.050 175.800 0.477 0.000 1.141 212 F CA -1.302 56.913 58.000 0.358 0.000 0.941 212 F CB 5.031 44.175 39.000 0.240 0.000 1.349 212 F HN -0.038 8.188 8.300 -0.123 0.000 0.464 213 Y N -4.955 115.527 120.300 0.302 0.000 2.269 213 Y HA 0.303 5.092 4.550 0.191 -0.125 0.316 213 Y C -1.839 174.189 175.900 0.214 0.000 1.183 213 Y CA -0.374 57.836 58.100 0.184 0.000 1.534 213 Y CB -0.660 37.829 38.460 0.048 0.000 1.244 213 Y HN -0.100 8.291 8.280 0.356 0.103 0.425 214 I N -0.008 120.641 120.570 0.131 0.000 2.381 214 I HA -0.299 4.025 4.170 -0.044 -0.180 0.255 214 I C -0.499 175.640 176.117 0.037 0.000 1.140 214 I CA 2.378 63.717 61.300 0.066 0.000 1.404 214 I CB 0.352 38.474 38.000 0.203 0.000 1.075 214 I HN -0.015 8.381 8.210 0.309 0.000 0.433 215 T N -4.071 110.576 114.554 0.155 0.000 2.903 215 T HA 0.226 4.654 4.350 0.130 0.000 0.299 215 T C -0.588 174.325 174.700 0.355 0.000 1.093 215 T CA -2.113 60.105 62.100 0.196 0.000 1.002 215 T CB 2.378 71.373 68.868 0.212 0.000 1.127 215 T HN -0.847 7.496 8.240 0.246 0.044 0.488 216 S N 4.226 120.118 115.700 0.319 0.000 2.547 216 S HA -0.166 4.550 4.470 0.409 0.000 0.235 216 S C 0.493 175.162 174.600 0.115 0.000 0.980 216 S CA 2.068 60.435 58.200 0.277 0.000 0.941 216 S CB 0.033 63.333 63.200 0.167 0.000 0.763 216 S HN 0.514 8.962 8.310 0.229 0.000 0.532 217 R N -0.214 120.354 120.500 0.114 0.000 2.466 217 R HA 0.142 4.479 4.340 -0.005 0.000 0.279 217 R C -0.605 175.692 176.300 -0.006 0.000 0.976 217 R CA -0.370 55.754 56.100 0.040 0.000 1.081 217 R CB 0.596 30.936 30.300 0.067 0.000 1.215 217 R HN -0.836 7.457 8.270 0.159 0.073 0.546 218 T N 2.930 117.481 114.554 -0.006 0.000 3.262 218 T HA 0.228 4.330 4.350 -0.412 0.000 0.336 218 T C -2.565 171.967 174.700 -0.279 0.000 0.911 218 T CA 0.054 62.038 62.100 -0.194 0.000 1.154 218 T CB 0.976 69.876 68.868 0.053 0.000 1.007 218 T HN -0.261 7.869 8.240 0.096 0.168 0.488 219 Q N 3.734 123.188 119.800 -0.576 0.000 2.309 219 Q HA 0.892 5.403 4.340 -0.074 -0.216 0.264 219 Q C -1.081 174.450 176.000 -0.782 0.000 1.008 219 Q CA -1.201 54.353 55.803 -0.416 0.000 0.853 219 Q CB 3.747 32.294 28.738 -0.319 0.000 1.314 219 Q HN -0.057 7.807 8.270 -0.678 0.000 0.448 220 F N 0.862 120.830 119.950 0.030 0.000 2.664 220 F HA 0.185 4.685 4.527 -0.045 0.000 0.317 220 F C -1.049 174.761 175.800 0.017 0.000 1.108 220 F CA -0.906 57.101 58.000 0.011 0.000 0.957 220 F CB 4.195 43.217 39.000 0.038 0.000 1.365 220 F HN 0.420 8.781 8.300 0.102 0.000 0.475 221 N N 0.067 118.921 118.700 0.258 0.000 2.234 221 N HA 0.192 4.912 4.740 -0.035 0.000 0.227 221 N C -1.500 174.147 175.510 0.229 0.000 1.151 221 N CA -0.775 52.342 53.050 0.111 0.000 0.865 221 N CB 1.375 39.898 38.487 0.062 0.000 1.066 221 N HN 0.054 8.879 8.380 0.323 -0.252 0.515 222 S N -2.252 113.661 115.700 0.356 0.000 2.626 222 S HA 0.285 5.006 4.470 0.418 0.000 0.275 222 S C -0.098 174.632 174.600 0.216 0.000 1.175 222 S CA -1.073 57.321 58.200 0.323 0.000 0.982 222 S CB 2.488 65.790 63.200 0.169 0.000 1.093 222 S HN -0.703 7.776 8.310 0.400 0.071 0.472 223 L N 3.386 124.641 121.223 0.053 0.000 2.137 223 L HA -0.506 3.573 4.340 -0.434 0.000 0.213 223 L C 1.468 178.130 176.870 -0.348 0.000 1.085 223 L CA 3.943 58.578 54.840 -0.342 0.000 0.760 223 L CB -0.284 41.466 42.059 -0.514 0.000 0.893 223 L HN 0.528 8.833 8.230 0.126 0.000 0.434 224 Q N -3.092 116.664 119.800 -0.073 0.000 2.046 224 Q HA -0.401 3.780 4.340 -0.265 0.000 0.200 224 Q C 2.293 178.164 176.000 -0.214 0.000 0.975 224 Q CA 3.490 59.271 55.803 -0.038 0.000 0.836 224 Q CB -0.728 28.194 28.738 0.307 0.000 0.896 224 Q HN 0.367 8.688 8.270 0.123 0.022 0.428 225 Q N 0.263 119.932 119.800 -0.219 0.000 2.045 225 Q HA -0.354 3.736 4.340 -0.416 0.000 0.206 225 Q C 2.262 177.700 176.000 -0.936 0.000 0.991 225 Q CA 3.111 58.603 55.803 -0.518 0.000 0.851 225 Q CB -0.277 28.185 28.738 -0.460 0.000 0.911 225 Q HN -0.468 7.669 8.270 -0.087 0.082 0.418 226 L N -1.497 119.299 121.223 -0.713 0.000 2.079 226 L HA -0.299 3.574 4.340 -0.779 0.000 0.210 226 L C 1.779 178.386 176.870 -0.438 0.000 1.081 226 L CA 3.091 57.633 54.840 -0.496 0.000 0.752 226 L CB -0.035 42.056 42.059 0.053 0.000 0.896 226 L HN -0.554 7.458 8.230 -0.364 0.000 0.433 227 V N -2.029 117.610 119.914 -0.458 0.000 2.759 227 V HA -0.422 3.417 4.120 -0.468 0.000 0.256 227 V C 1.387 177.260 176.094 -0.368 0.000 1.080 227 V CA 2.630 64.628 62.300 -0.503 0.000 1.101 227 V CB -1.126 30.220 31.823 -0.795 0.000 0.698 227 V HN -0.440 7.350 8.190 -0.489 0.106 0.477 228 A N 0.667 123.291 122.820 -0.327 0.000 1.874 228 A HA -0.221 4.017 4.320 -0.137 0.000 0.214 228 A C 1.168 178.649 177.584 -0.172 0.000 1.189 228 A CA 2.637 54.552 52.037 -0.203 0.000 0.615 228 A CB -0.729 18.165 19.000 -0.176 0.000 0.830 228 A HN -0.450 7.295 8.150 -0.406 0.162 0.443 229 Y N -1.086 118.956 120.300 -0.430 0.000 2.081 229 Y HA -0.456 4.006 4.550 -0.146 0.000 0.280 229 Y C 1.838 177.597 175.900 -0.235 0.000 1.163 229 Y CA 3.274 61.192 58.100 -0.303 0.000 1.135 229 Y CB 0.331 38.595 38.460 -0.327 0.000 0.970 229 Y HN -0.536 7.513 8.280 -0.384 0.000 0.498 230 Y N -4.278 115.940 120.300 -0.138 0.000 2.403 230 Y HA -0.109 4.276 4.550 -0.275 0.000 0.291 230 Y C 1.906 177.620 175.900 -0.310 0.000 1.143 230 Y CA 1.075 59.012 58.100 -0.272 0.000 1.257 230 Y CB -0.615 37.645 38.460 -0.333 0.000 0.984 230 Y HN -0.542 7.462 8.280 -0.461 0.000 0.550 231 S N -4.606 110.996 115.700 -0.163 0.000 2.768 231 S HA 0.075 4.652 4.470 -0.119 -0.178 0.246 231 S C 0.422 174.919 174.600 -0.172 0.000 1.006 231 S CA 1.190 59.303 58.200 -0.145 0.000 1.075 231 S CB -1.065 62.073 63.200 -0.104 0.000 0.786 231 S HN -0.737 7.298 8.310 -0.184 0.164 0.468 232 K N -0.298 119.932 120.400 -0.283 0.000 2.929 232 K HA 0.105 4.170 4.320 -0.426 0.000 0.188 232 K C -1.153 174.900 176.600 -0.912 0.000 1.654 232 K CA 0.224 56.188 56.287 -0.539 0.000 1.349 232 K CB 3.039 35.245 32.500 -0.491 0.000 1.879 232 K HN -0.428 7.549 8.250 -0.267 0.112 0.626 233 H N -1.322 117.589 119.070 -0.265 0.000 3.108 233 H HA 0.252 4.708 4.556 -0.167 0.000 0.329 233 H C -0.569 174.624 175.328 -0.225 0.000 0.978 233 H CA -1.109 54.786 56.048 -0.255 0.000 1.413 233 H CB 2.136 31.696 29.762 -0.337 0.000 1.670 233 H HN -0.180 7.847 8.280 -0.421 0.000 0.512 234 A N 4.356 127.144 122.820 -0.053 0.000 2.042 234 A HA -0.259 4.030 4.320 -0.052 0.000 0.222 234 A C -0.228 177.352 177.584 -0.006 0.000 1.167 234 A CA 1.644 53.653 52.037 -0.048 0.000 0.649 234 A CB 0.088 19.045 19.000 -0.073 0.000 0.809 234 A HN 0.633 8.748 8.150 -0.060 0.000 0.457 235 D N -5.490 114.906 120.400 -0.007 0.000 2.751 235 D HA -0.251 4.395 4.640 0.011 0.000 0.233 235 D C 0.129 176.457 176.300 0.046 0.000 1.149 235 D CA 0.575 54.590 54.000 0.025 0.000 0.682 235 D CB -1.175 39.666 40.800 0.068 0.000 1.068 235 D HN -0.051 8.279 8.370 -0.006 0.036 0.429 236 G N -4.709 104.101 108.800 0.017 0.000 2.130 236 G HA2 -0.400 3.568 3.960 0.014 0.000 0.216 236 G HA3 -0.400 3.583 3.960 0.039 0.000 0.216 236 G C -1.211 173.697 174.900 0.012 0.000 0.999 236 G CA -0.059 45.054 45.100 0.022 0.000 0.686 236 G HN -0.199 8.076 8.290 0.000 0.016 0.515 237 L N -1.880 119.325 121.223 -0.031 0.000 2.770 237 L HA 0.319 4.616 4.340 -0.071 0.000 0.229 237 L C 1.484 178.336 176.870 -0.030 0.000 1.173 237 L CA -0.413 54.369 54.840 -0.096 0.000 0.871 237 L CB 1.066 42.966 42.059 -0.265 0.000 1.682 237 L HN -0.667 7.379 8.230 -0.033 0.164 0.523 238 C N -3.128 116.167 119.300 -0.009 0.000 2.563 238 C HA 0.008 4.508 4.460 0.068 0.000 0.268 238 C C -1.142 173.910 174.990 0.104 0.000 1.365 238 C CA -0.062 59.002 59.018 0.078 0.000 1.754 238 C CB 1.289 29.125 27.740 0.159 0.000 1.932 238 C HN 0.066 8.238 8.230 -0.097 0.000 0.536 239 H N -0.741 118.295 119.070 -0.056 0.000 2.984 239 H HA 0.037 4.581 4.556 -0.021 0.000 0.298 239 H C -1.993 173.288 175.328 -0.078 0.000 1.378 239 H CA -0.176 55.849 56.048 -0.039 0.000 1.241 239 H CB 2.460 32.221 29.762 -0.002 0.000 1.894 239 H HN -0.757 7.480 8.280 -0.017 0.033 0.511 240 R N 3.068 123.645 120.500 0.128 0.000 2.248 240 R HA 0.058 4.484 4.340 -0.031 -0.104 0.328 240 R C 0.089 176.465 176.300 0.128 0.000 1.067 240 R CA -0.399 55.737 56.100 0.060 0.000 0.924 240 R CB 0.333 30.622 30.300 -0.019 0.000 1.013 240 R HN 0.237 8.468 8.270 -0.065 0.000 0.454 241 L N 7.196 128.409 121.223 -0.016 0.000 2.640 241 L HA -0.254 4.153 4.340 0.112 0.000 0.280 241 L C 0.729 177.693 176.870 0.156 0.000 1.229 241 L CA 1.574 56.407 54.840 -0.013 0.000 0.919 241 L CB -0.757 40.988 42.059 -0.524 0.000 1.168 241 L HN 0.199 8.373 8.230 -0.092 0.000 0.496 242 T N 0.855 115.576 114.554 0.278 0.000 3.105 242 T HA 0.272 4.722 4.350 0.166 0.000 0.257 242 T C 0.336 175.150 174.700 0.189 0.000 0.949 242 T CA 0.111 62.327 62.100 0.193 0.000 0.959 242 T CB 1.316 70.251 68.868 0.112 0.000 1.205 242 T HN 0.476 8.919 8.240 0.338 0.000 0.496 243 T N 3.673 118.313 114.554 0.144 0.000 2.905 243 T HA 0.311 4.655 4.350 -0.011 0.000 0.283 243 T C -1.582 172.898 174.700 -0.366 0.000 1.031 243 T CA -1.516 60.562 62.100 -0.037 0.000 1.002 243 T CB 2.206 71.043 68.868 -0.051 0.000 1.200 243 T HN -0.670 7.682 8.240 0.188 0.000 0.560 244 V N -1.130 118.553 119.914 -0.387 0.000 3.158 244 V HA 0.674 4.301 4.120 -1.171 -0.210 0.311 244 V C -0.472 175.458 176.094 -0.274 0.000 1.181 244 V CA -2.354 59.581 62.300 -0.609 0.000 1.054 244 V CB 3.683 35.264 31.823 -0.404 0.000 1.085 244 V HN 0.087 8.154 8.190 -0.206 0.000 0.446 245 C N 3.244 122.423 119.300 -0.201 0.000 2.653 245 C HA 0.075 4.459 4.460 -0.126 0.000 0.421 245 C C -1.808 173.189 174.990 0.012 0.000 1.334 245 C CA -2.234 56.721 59.018 -0.106 0.000 1.885 245 C CB -0.122 27.523 27.740 -0.157 0.000 2.645 245 C HN 0.004 8.093 8.230 -0.236 0.000 0.601 246 P HA 0.000 4.458 4.420 0.064 0.000 0.216 246 P CA 0.000 63.136 63.100 0.061 0.000 0.800 246 P CB 0.000 31.707 31.700 0.011 0.000 0.726