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 1hhn_4_A DATA FIRST_RESID 188 DATA SEQUENCE SKKIKDPDAA KPEDWDERAK IDDPTDSKPE DWDKPEHIPD PDAKKPEDWD DATA SEQUENCE EEMDGEWEPP VIQNPEYKGE WKPRQIDNPD YKGTWIHPEI DNPEYSPDAN DATA SEQUENCE I 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 188 S HA 0.000 4.607 4.470 0.228 0.000 0.327 188 S C 0.000 174.709 174.600 0.182 0.000 1.055 188 S CA 0.000 58.305 58.200 0.175 0.000 1.107 188 S CB 0.000 63.247 63.200 0.079 0.000 0.593 189 K N 0.888 121.286 120.400 -0.002 0.000 2.062 189 K HA -0.130 3.813 4.320 -0.629 0.000 0.205 189 K C 1.456 177.932 176.600 -0.206 0.000 1.051 189 K CA 2.199 58.264 56.287 -0.369 0.000 0.941 189 K CB 0.342 32.521 32.500 -0.535 0.000 0.719 189 K HN 0.398 8.656 8.250 0.014 0.000 0.440 190 K N -1.797 118.533 120.400 -0.116 0.000 2.074 190 K HA -0.174 4.212 4.320 -0.098 -0.125 0.214 190 K C 0.632 177.214 176.600 -0.031 0.000 1.029 190 K CA 1.700 57.937 56.287 -0.085 0.000 0.966 190 K CB 0.774 33.219 32.500 -0.091 0.000 0.945 190 K HN -0.372 7.824 8.250 -0.090 0.000 0.453 191 I N -6.001 114.570 120.570 0.002 0.000 9.093 191 I HA -0.324 3.887 4.170 0.068 0.000 0.150 191 I C -2.570 173.607 176.117 0.100 0.000 1.868 191 I CA 0.563 61.895 61.300 0.055 0.000 2.037 191 I CB 0.710 38.746 38.000 0.060 0.000 3.955 191 I HN -0.192 8.012 8.210 -0.011 0.000 0.169 192 K N 2.017 122.528 120.400 0.185 0.000 2.249 192 K HA 0.217 4.823 4.320 0.478 0.000 0.280 192 K C -1.166 175.516 176.600 0.137 0.000 1.033 192 K CA -0.064 56.392 56.287 0.282 0.000 0.946 192 K CB 0.625 33.205 32.500 0.133 0.000 1.005 192 K HN 0.016 8.345 8.250 0.131 0.000 0.469 193 D N 1.314 121.797 120.400 0.139 0.000 2.626 193 D HA 0.368 5.049 4.640 0.069 0.000 0.278 193 D C -1.480 174.874 176.300 0.091 0.000 1.211 193 D CA -2.378 51.673 54.000 0.085 0.000 0.903 193 D CB 3.134 43.968 40.800 0.057 0.000 1.408 193 D HN -0.092 8.405 8.370 0.212 0.000 0.454 194 P HA 0.111 4.573 4.420 0.070 0.000 0.222 194 P C 0.138 177.478 177.300 0.068 0.000 1.157 194 P CA 1.043 64.180 63.100 0.063 0.000 0.816 194 P CB 0.670 32.395 31.700 0.043 0.000 0.813 195 D N 0.317 120.751 120.400 0.058 0.000 2.263 195 D HA -0.228 4.441 4.640 0.047 0.000 0.208 195 D C 0.695 177.044 176.300 0.082 0.000 0.971 195 D CA 2.310 56.343 54.000 0.054 0.000 0.867 195 D CB -0.734 40.087 40.800 0.035 0.000 0.929 195 D HN 0.259 8.659 8.370 0.049 0.000 0.492 196 A N -3.251 119.633 122.820 0.105 0.000 2.248 196 A HA -0.204 4.185 4.320 0.114 0.000 0.210 196 A C -0.815 176.944 177.584 0.292 0.000 1.174 196 A CA 0.342 52.471 52.037 0.154 0.000 0.750 196 A CB -0.429 18.675 19.000 0.173 0.000 0.780 196 A HN -0.546 7.618 8.150 0.098 0.045 0.478 197 A N -4.739 118.210 122.820 0.216 0.000 2.790 197 A HA -0.366 4.004 4.320 0.085 0.000 0.277 197 A C -1.162 176.568 177.584 0.243 0.000 1.435 197 A CA 0.975 53.118 52.037 0.178 0.000 0.877 197 A CB -2.020 17.051 19.000 0.117 0.000 1.007 197 A HN -0.432 7.602 8.150 0.140 0.200 0.613 198 K N -0.326 120.255 120.400 0.302 0.000 2.276 198 K HA 0.206 4.885 4.320 0.599 0.000 0.285 198 K C -2.063 174.580 176.600 0.071 0.000 1.062 198 K CA -2.451 54.020 56.287 0.307 0.000 0.918 198 K CB 0.633 33.248 32.500 0.193 0.000 1.055 198 K HN -0.285 8.060 8.250 0.246 0.053 0.477 199 P HA -0.026 4.371 4.420 -0.038 0.000 0.267 199 P C -1.519 175.859 177.300 0.130 0.000 1.205 199 P CA -0.058 62.986 63.100 -0.094 0.000 0.765 199 P CB 0.654 32.166 31.700 -0.314 0.000 0.828 200 E N -1.700 118.579 120.200 0.132 0.000 2.451 200 E HA -0.084 4.363 4.350 0.163 0.000 0.194 200 E C -0.726 175.968 176.600 0.157 0.000 1.027 200 E CA -0.051 56.433 56.400 0.140 0.000 0.914 200 E CB -0.109 29.636 29.700 0.074 0.000 1.054 200 E HN 0.163 8.573 8.360 0.083 0.000 0.461 201 D N -0.337 120.196 120.400 0.221 0.000 2.740 201 D HA 0.074 4.789 4.640 0.126 0.000 0.305 201 D C -1.635 174.813 176.300 0.246 0.000 1.583 201 D CA -0.164 53.941 54.000 0.175 0.000 0.790 201 D CB 0.353 41.222 40.800 0.116 0.000 1.187 201 D HN -0.090 8.359 8.370 0.279 0.088 0.447 202 W N -0.094 121.232 121.300 0.043 0.000 1.759 202 W HA 0.275 4.958 4.660 0.038 0.000 0.291 202 W C -1.373 175.189 176.519 0.071 0.000 0.855 202 W CA -2.678 54.698 57.345 0.052 0.000 2.167 202 W CB -0.846 28.649 29.460 0.058 0.000 2.351 202 W HN -0.496 7.975 8.180 0.484 0.000 0.423 203 D N 1.290 121.603 120.400 -0.146 0.000 2.706 203 D HA -0.498 4.099 4.640 -0.073 0.000 0.230 203 D C 0.658 176.845 176.300 -0.188 0.000 1.184 203 D CA 1.440 55.346 54.000 -0.158 0.000 0.628 203 D CB 0.064 40.783 40.800 -0.135 0.000 1.019 203 D HN 0.189 8.548 8.370 -0.017 0.000 0.415 204 E N -2.672 117.434 120.200 -0.156 0.000 2.409 204 E HA -0.280 3.980 4.350 -0.150 0.000 0.198 204 E C 0.055 176.643 176.600 -0.019 0.000 1.024 204 E CA 1.639 58.004 56.400 -0.059 0.000 0.861 204 E CB 0.220 29.989 29.700 0.114 0.000 0.788 204 E HN 0.114 8.407 8.360 -0.081 0.018 0.521 205 R N -1.415 119.031 120.500 -0.091 0.000 2.205 205 R HA -0.028 4.184 4.340 -0.212 0.000 0.342 205 R C -0.561 175.433 176.300 -0.510 0.000 1.058 205 R CA -0.617 55.352 56.100 -0.217 0.000 0.904 205 R CB -0.324 29.878 30.300 -0.163 0.000 1.089 205 R HN -0.172 7.967 8.270 -0.071 0.089 0.471 206 A N 4.441 126.715 122.820 -0.910 0.000 2.024 206 A HA -0.271 2.469 4.320 -2.634 0.000 0.220 206 A C -0.565 176.652 177.584 -0.611 0.000 1.164 206 A CA 2.363 53.581 52.037 -1.366 0.000 0.643 206 A CB 0.368 18.800 19.000 -0.947 0.000 0.806 206 A HN 0.381 8.171 8.150 -0.600 0.000 0.451 207 K N -4.246 115.933 120.400 -0.369 0.000 2.601 207 K HA 0.593 4.928 4.320 -0.214 -0.143 0.249 207 K C -1.382 175.104 176.600 -0.190 0.000 0.966 207 K CA -1.380 54.768 56.287 -0.233 0.000 0.827 207 K CB 1.708 34.097 32.500 -0.186 0.000 1.178 207 K HN -0.553 7.466 8.250 -0.345 0.025 0.437 208 I N 0.219 120.693 120.570 -0.161 0.000 2.664 208 I HA 0.433 4.518 4.170 -0.141 0.000 0.308 208 I C -2.238 173.788 176.117 -0.152 0.000 0.984 208 I CA -2.238 58.977 61.300 -0.140 0.000 1.213 208 I CB 2.259 40.192 38.000 -0.111 0.000 1.379 208 I HN -0.128 7.992 8.210 -0.150 0.000 0.501 209 D N 0.912 121.213 120.400 -0.165 0.000 2.248 209 D HA 0.205 4.823 4.640 -0.247 -0.126 0.246 209 D C -0.210 175.972 176.300 -0.197 0.000 1.027 209 D CA -1.347 52.520 54.000 -0.221 0.000 0.853 209 D CB 2.067 42.715 40.800 -0.253 0.000 1.243 209 D HN -0.180 8.102 8.370 -0.146 0.000 0.462 210 D N -1.099 119.158 120.400 -0.238 0.000 3.142 210 D HA -0.275 4.273 4.640 -0.154 0.000 0.221 210 D C -0.207 176.042 176.300 -0.085 0.000 1.193 210 D CA 0.348 54.253 54.000 -0.159 0.000 0.900 210 D CB -1.311 39.408 40.800 -0.134 0.000 0.886 210 D HN -0.177 8.004 8.370 -0.316 0.000 0.399 211 P HA -0.138 4.253 4.420 -0.049 0.000 0.222 211 P C -0.025 177.263 177.300 -0.020 0.000 1.147 211 P CA 1.500 64.574 63.100 -0.043 0.000 0.790 211 P CB 0.457 32.136 31.700 -0.037 0.000 0.780 212 T N -3.662 110.888 114.554 -0.007 0.000 4.943 212 T HA 0.038 4.391 4.350 0.005 0.000 0.292 212 T C -2.344 172.373 174.700 0.029 0.000 0.915 212 T CA -0.271 61.834 62.100 0.009 0.000 0.891 212 T CB -0.334 68.540 68.868 0.010 0.000 0.819 212 T HN -0.550 7.642 8.240 -0.009 0.043 0.387 213 D N 1.925 122.349 120.400 0.039 0.000 2.272 213 D HA 0.280 4.975 4.640 0.093 0.000 0.247 213 D C -1.156 175.205 176.300 0.101 0.000 0.990 213 D CA -0.551 53.506 54.000 0.095 0.000 0.931 213 D CB 2.065 42.964 40.800 0.166 0.000 1.195 213 D HN -0.633 7.747 8.370 0.016 0.000 0.477 214 S N -0.788 114.981 115.700 0.115 0.000 2.568 214 S HA 0.124 4.653 4.470 0.098 0.000 0.293 214 S C -1.228 173.426 174.600 0.090 0.000 1.089 214 S CA -1.048 57.206 58.200 0.091 0.000 0.945 214 S CB 2.427 65.651 63.200 0.040 0.000 1.077 214 S HN -0.416 7.960 8.310 0.109 0.000 0.485 215 K N 3.133 123.582 120.400 0.082 0.000 2.366 215 K HA -0.011 4.384 4.320 0.126 0.000 0.279 215 K C -0.626 175.861 176.600 -0.189 0.000 1.098 215 K CA -0.912 55.381 56.287 0.010 0.000 1.087 215 K CB -0.070 32.465 32.500 0.059 0.000 0.901 215 K HN 0.234 8.538 8.250 0.089 0.000 0.463 216 P HA -0.107 4.184 4.420 -0.215 0.000 0.217 216 P C 0.411 177.571 177.300 -0.234 0.000 1.150 216 P CA 0.992 63.881 63.100 -0.351 0.000 0.832 216 P CB 0.619 32.020 31.700 -0.498 0.000 0.787 217 E N -4.217 115.822 120.200 -0.269 0.000 4.474 217 E HA -0.511 3.737 4.350 -0.168 0.000 0.187 217 E C 0.547 177.062 176.600 -0.142 0.000 1.300 217 E CA 2.810 59.109 56.400 -0.169 0.000 2.301 217 E CB -1.317 28.327 29.700 -0.094 0.000 1.864 217 E HN 0.404 8.487 8.360 -0.435 0.016 0.361 218 D N -0.182 120.150 120.400 -0.115 0.000 2.239 218 D HA -0.315 4.290 4.640 -0.058 0.000 0.202 218 D C 1.951 178.226 176.300 -0.041 0.000 0.993 218 D CA 2.543 56.501 54.000 -0.070 0.000 0.874 218 D CB -0.265 40.497 40.800 -0.063 0.000 0.922 218 D HN -0.187 8.044 8.370 -0.118 0.068 0.464 219 W N 0.620 121.737 121.300 -0.305 0.000 2.364 219 W HA -0.304 4.229 4.660 -0.213 0.000 0.281 219 W C -0.103 176.307 176.519 -0.183 0.000 1.219 219 W CA 1.844 59.021 57.345 -0.279 0.000 1.220 219 W CB 0.115 29.282 29.460 -0.488 0.000 1.127 219 W HN -0.323 7.762 8.180 -0.071 0.052 0.556 220 D N -1.897 118.559 120.400 0.094 0.000 2.738 220 D HA -0.165 4.520 4.640 0.074 0.000 0.226 220 D C -0.294 175.990 176.300 -0.027 0.000 1.070 220 D CA -0.067 53.957 54.000 0.040 0.000 1.153 220 D CB -2.340 38.481 40.800 0.035 0.000 1.141 220 D HN -0.557 7.797 8.370 0.041 0.041 0.459 221 K N 1.895 122.239 120.400 -0.094 0.000 2.202 221 K HA 0.114 4.399 4.320 -0.058 0.000 0.264 221 K C -0.717 175.862 176.600 -0.036 0.000 1.010 221 K CA -1.411 54.824 56.287 -0.087 0.000 0.940 221 K CB -0.397 32.016 32.500 -0.145 0.000 0.983 221 K HN -0.033 8.057 8.250 -0.155 0.067 0.475 222 P HA 0.102 4.543 4.420 0.035 0.000 0.276 222 P C -0.240 177.109 177.300 0.081 0.000 1.244 222 P CA -0.849 62.271 63.100 0.033 0.000 0.801 222 P CB 1.030 32.743 31.700 0.021 0.000 1.006 223 E N -2.472 117.736 120.200 0.014 0.000 2.318 223 E HA -0.194 4.211 4.350 0.091 0.000 0.193 223 E C -1.082 175.189 176.600 -0.549 0.000 0.998 223 E CA 1.512 57.794 56.400 -0.197 0.000 0.859 223 E CB 0.044 29.561 29.700 -0.305 0.000 0.812 223 E HN 0.523 8.877 8.360 -0.011 0.000 0.492 224 H N -0.972 118.097 119.070 -0.003 0.000 2.823 224 H HA 0.409 5.105 4.556 -0.050 -0.170 0.332 224 H C -0.223 175.093 175.328 -0.020 0.000 0.980 224 H CA -1.640 54.388 56.048 -0.033 0.000 1.286 224 H CB 1.752 31.485 29.762 -0.049 0.000 1.541 224 H HN -0.517 7.700 8.280 -0.105 0.000 0.521 225 I N 0.101 120.718 120.570 0.079 0.000 2.437 225 I HA 0.631 4.823 4.170 0.036 0.000 0.298 225 I C -2.384 173.748 176.117 0.025 0.000 0.984 225 I CA -3.470 57.853 61.300 0.039 0.000 1.214 225 I CB 1.740 39.752 38.000 0.021 0.000 1.365 225 I HN 0.823 9.080 8.210 0.079 0.000 0.469 226 P HA 0.188 4.767 4.420 -0.039 -0.183 0.276 226 P C -0.819 176.482 177.300 0.002 0.000 1.230 226 P CA -0.930 62.160 63.100 -0.016 0.000 0.776 226 P CB 0.384 32.069 31.700 -0.026 0.000 0.888 227 D N 3.238 123.641 120.400 0.005 0.000 2.443 227 D HA -0.007 4.642 4.640 0.015 0.000 0.239 227 D C 0.839 177.159 176.300 0.034 0.000 1.136 227 D CA -1.400 52.613 54.000 0.021 0.000 0.879 227 D CB -0.958 39.860 40.800 0.030 0.000 1.195 227 D HN -0.440 7.921 8.370 -0.015 0.000 0.443 228 P HA -0.153 4.282 4.420 0.025 0.000 0.217 228 P C -0.381 176.936 177.300 0.029 0.000 1.151 228 P CA 1.306 64.421 63.100 0.024 0.000 0.828 228 P CB 0.405 32.113 31.700 0.013 0.000 0.788 229 D N -1.499 118.918 120.400 0.028 0.000 2.561 229 D HA 0.068 4.719 4.640 0.017 0.000 0.232 229 D C -0.695 175.631 176.300 0.044 0.000 1.198 229 D CA -0.674 53.341 54.000 0.024 0.000 0.826 229 D CB -0.766 40.042 40.800 0.013 0.000 0.992 229 D HN -0.008 8.378 8.370 0.025 0.000 0.490 230 A N 1.089 123.960 122.820 0.085 0.000 2.906 230 A HA -0.112 4.302 4.320 0.156 0.000 0.289 230 A C -1.057 176.606 177.584 0.133 0.000 1.675 230 A CA -0.156 51.988 52.037 0.179 0.000 1.372 230 A CB -1.108 18.052 19.000 0.268 0.000 1.091 230 A HN -0.622 7.484 8.150 0.080 0.091 0.579 231 K N 4.895 125.294 120.400 -0.002 0.000 2.349 231 K HA 0.079 4.260 4.320 -0.232 0.000 0.288 231 K C 0.101 176.473 176.600 -0.379 0.000 1.058 231 K CA -0.720 55.461 56.287 -0.177 0.000 0.953 231 K CB -0.787 31.646 32.500 -0.113 0.000 0.997 231 K HN -0.400 7.814 8.250 0.024 0.051 0.477 232 K N 3.936 123.777 120.400 -0.931 0.000 2.102 232 K HA 0.140 3.767 4.320 -1.154 0.000 0.244 232 K C -1.254 174.978 176.600 -0.614 0.000 1.021 232 K CA -1.774 53.688 56.287 -1.375 0.000 0.913 232 K CB -0.642 30.240 32.500 -2.696 0.000 1.062 232 K HN 0.083 7.811 8.250 -0.870 0.000 0.485 233 P HA 0.045 4.401 4.420 -0.108 0.000 0.275 233 P C 0.214 177.454 177.300 -0.099 0.000 1.228 233 P CA -0.610 62.413 63.100 -0.127 0.000 0.786 233 P CB 0.838 32.578 31.700 0.067 0.000 0.927 234 E N -0.105 120.065 120.200 -0.050 0.000 2.427 234 E HA -0.271 4.057 4.350 -0.037 0.000 0.196 234 E C -0.591 176.031 176.600 0.036 0.000 1.028 234 E CA 1.683 58.071 56.400 -0.020 0.000 0.864 234 E CB -0.652 29.028 29.700 -0.032 0.000 0.813 234 E HN 0.274 8.608 8.360 -0.044 0.000 0.514 235 D N -1.371 119.072 120.400 0.070 0.000 2.325 235 D HA 0.018 4.682 4.640 0.039 0.000 0.225 235 D C -1.088 175.286 176.300 0.124 0.000 1.096 235 D CA -0.531 53.514 54.000 0.075 0.000 0.844 235 D CB 0.009 40.848 40.800 0.065 0.000 0.925 235 D HN -0.192 8.155 8.370 0.074 0.067 0.513 236 W N -0.410 120.872 121.300 -0.031 0.000 2.469 236 W HA 0.098 4.773 4.660 0.025 0.000 0.320 236 W C -1.897 174.624 176.519 0.003 0.000 1.086 236 W CA -0.365 56.980 57.345 0.000 0.000 1.211 236 W CB 1.391 30.847 29.460 -0.006 0.000 1.298 236 W HN -0.835 7.385 8.180 0.245 0.107 0.525 237 D N 7.334 127.540 120.400 -0.323 0.000 2.462 237 D HA 0.292 4.956 4.640 0.039 0.000 0.249 237 D C -0.705 175.565 176.300 -0.050 0.000 1.117 237 D CA -0.527 53.405 54.000 -0.113 0.000 0.900 237 D CB 1.244 41.957 40.800 -0.144 0.000 1.039 237 D HN 0.270 8.113 8.370 -0.878 0.000 0.516 238 E N 2.505 122.871 120.200 0.277 0.000 2.409 238 E HA -0.333 4.466 4.350 0.497 -0.151 0.198 238 E C 0.079 176.775 176.600 0.159 0.000 1.024 238 E CA 2.102 58.710 56.400 0.347 0.000 0.861 238 E CB 0.046 29.960 29.700 0.357 0.000 0.788 238 E HN 0.425 8.992 8.360 0.346 0.000 0.521 239 E N -3.611 116.639 120.200 0.083 0.000 2.358 239 E HA -0.165 4.219 4.350 0.056 0.000 0.195 239 E C 0.497 177.105 176.600 0.014 0.000 1.010 239 E CA 1.678 58.105 56.400 0.044 0.000 0.856 239 E CB -0.570 29.147 29.700 0.027 0.000 0.795 239 E HN 0.154 8.487 8.360 0.073 0.070 0.504 240 M N -1.661 117.927 119.600 -0.019 0.000 2.740 240 M HA 0.043 4.504 4.480 -0.031 0.000 0.253 240 M C 1.208 177.476 176.300 -0.052 0.000 1.341 240 M CA 1.690 56.959 55.300 -0.052 0.000 1.176 240 M CB 1.749 34.287 32.600 -0.103 0.000 1.310 240 M HN -0.203 7.904 8.290 -0.032 0.163 0.531 241 D N -1.037 119.326 120.400 -0.061 0.000 2.117 241 D HA -0.117 4.511 4.640 -0.021 0.000 0.198 241 D C 1.385 177.746 176.300 0.101 0.000 0.982 241 D CA 2.185 56.200 54.000 0.024 0.000 0.828 241 D CB 0.663 41.551 40.800 0.146 0.000 0.967 241 D HN -0.183 8.131 8.370 -0.094 0.000 0.464 242 G N -3.038 105.840 108.800 0.131 0.000 2.278 242 G HA2 -0.269 3.747 3.960 0.093 0.000 0.210 242 G HA3 -0.269 3.777 3.960 0.092 -0.030 0.210 242 G C -1.140 173.857 174.900 0.162 0.000 1.000 242 G CA -0.390 44.782 45.100 0.119 0.000 0.635 242 G HN -0.469 7.798 8.290 0.137 0.105 0.495 243 E N -3.575 116.778 120.200 0.255 0.000 2.425 243 E HA 0.302 4.797 4.350 0.242 0.000 0.272 243 E C -1.805 175.055 176.600 0.433 0.000 1.061 243 E CA -1.505 55.048 56.400 0.255 0.000 0.877 243 E CB 1.124 30.898 29.700 0.124 0.000 1.590 243 E HN -0.582 8.217 8.360 0.350 -0.229 0.462 244 W N 2.663 123.955 121.300 -0.014 0.000 2.283 244 W HA -0.215 3.856 4.660 -0.982 0.000 0.292 244 W C -1.086 175.220 176.519 -0.355 0.000 0.960 244 W CA 1.421 58.470 57.345 -0.493 0.000 1.255 244 W CB 0.969 30.084 29.460 -0.575 0.000 1.252 244 W HN -0.180 8.285 8.180 0.288 -0.113 0.479 245 E N -5.426 114.096 120.200 -1.130 0.000 2.301 245 E HA -0.007 3.950 4.350 -0.656 0.000 0.196 245 E C -2.704 172.860 176.600 -1.727 0.000 1.191 245 E CA -1.036 54.698 56.400 -1.111 0.000 0.443 245 E CB -2.240 27.030 29.700 -0.717 0.000 0.834 245 E HN -0.328 7.023 8.360 -1.681 0.000 0.439 246 P HA 0.128 3.024 4.420 -2.541 0.000 0.267 246 P C -1.695 175.192 177.300 -0.688 0.000 1.209 246 P CA -0.658 61.601 63.100 -1.402 0.000 0.763 246 P CB -0.342 30.978 31.700 -0.633 0.000 0.816 247 P HA 0.054 4.307 4.420 -0.279 0.000 0.273 247 P C -2.045 175.154 177.300 -0.167 0.000 1.250 247 P CA -0.745 62.202 63.100 -0.255 0.000 0.793 247 P CB 0.874 32.493 31.700 -0.134 0.000 1.011 248 V N -6.080 113.756 119.914 -0.131 0.000 3.001 248 V HA 0.716 4.949 4.120 -0.043 -0.139 0.314 248 V C -1.102 174.973 176.094 -0.032 0.000 1.099 248 V CA -2.374 59.884 62.300 -0.069 0.000 0.989 248 V CB 3.777 35.554 31.823 -0.077 0.000 1.040 248 V HN 0.004 8.107 8.190 -0.145 0.000 0.434 249 I N -3.420 117.164 120.570 0.022 0.000 2.828 249 I HA 0.549 4.740 4.170 0.034 0.000 0.302 249 I C -1.834 174.331 176.117 0.079 0.000 1.101 249 I CA -2.039 59.284 61.300 0.039 0.000 1.031 249 I CB 3.672 41.679 38.000 0.011 0.000 1.231 249 I HN 0.896 9.127 8.210 0.035 0.000 0.427 250 Q N 2.216 122.047 119.800 0.052 0.000 2.337 250 Q HA -0.136 4.392 4.340 -0.073 -0.231 0.270 250 Q C 0.140 176.128 176.000 -0.021 0.000 1.002 250 Q CA 0.561 56.335 55.803 -0.049 0.000 0.888 250 Q CB 0.211 28.840 28.738 -0.183 0.000 1.222 250 Q HN 0.103 8.398 8.270 0.041 0.000 0.400 251 N N 3.742 122.443 118.700 0.002 0.000 2.458 251 N HA -0.040 4.706 4.740 0.010 0.000 0.258 251 N C 0.064 175.591 175.510 0.028 0.000 1.219 251 N CA -0.943 52.121 53.050 0.024 0.000 0.902 251 N CB 0.895 39.403 38.487 0.035 0.000 1.076 251 N HN -0.029 8.344 8.380 -0.012 0.000 0.455 252 P HA -0.089 4.331 4.420 0.001 0.000 0.222 252 P C -0.296 176.984 177.300 -0.033 0.000 1.147 252 P CA 1.353 64.448 63.100 -0.009 0.000 0.790 252 P CB 0.349 32.038 31.700 -0.017 0.000 0.780 253 E N -1.923 118.241 120.200 -0.060 0.000 2.338 253 E HA 0.021 4.265 4.350 -0.178 0.000 0.231 253 E C -1.628 174.859 176.600 -0.190 0.000 1.231 253 E CA -0.728 55.581 56.400 -0.152 0.000 1.490 253 E CB -1.210 28.389 29.700 -0.168 0.000 1.360 253 E HN 0.195 8.491 8.360 -0.043 0.039 0.435 254 Y N 0.763 120.951 120.300 -0.188 0.000 2.323 254 Y HA -0.050 4.379 4.550 -0.201 0.000 0.331 254 Y C -1.207 174.589 175.900 -0.174 0.000 1.092 254 Y CA 0.480 58.474 58.100 -0.177 0.000 1.150 254 Y CB 1.083 39.466 38.460 -0.127 0.000 1.200 254 Y HN -0.743 7.484 8.280 0.036 0.075 0.472 255 K N 5.078 124.996 120.400 -0.803 0.000 2.509 255 K HA 0.152 4.387 4.320 -0.141 0.000 0.266 255 K C -1.145 175.254 176.600 -0.335 0.000 0.987 255 K CA -1.461 54.595 56.287 -0.385 0.000 0.868 255 K CB 2.583 34.884 32.500 -0.332 0.000 1.421 255 K HN -0.050 7.370 8.250 -1.383 0.000 0.444 256 G N 1.150 109.947 108.800 -0.005 0.000 2.519 256 G HA2 0.020 4.040 3.960 0.099 0.000 0.306 256 G HA3 0.020 4.015 3.960 0.057 0.000 0.306 256 G C -0.825 174.160 174.900 0.142 0.000 0.965 256 G CA -0.098 45.045 45.100 0.071 0.000 1.291 256 G HN 0.269 8.595 8.290 0.059 0.000 0.450 257 E N 1.482 121.765 120.200 0.139 0.000 9.198 257 E HA -0.539 3.937 4.350 0.209 0.000 0.446 257 E C -0.278 176.599 176.600 0.462 0.000 1.403 257 E CA 0.479 57.013 56.400 0.223 0.000 2.436 257 E CB -0.539 29.229 29.700 0.113 0.000 1.041 257 E HN -0.291 8.095 8.360 0.043 0.000 0.405 258 W N 1.910 123.247 121.300 0.062 0.000 1.224 258 W HA -0.166 3.920 4.660 -0.958 0.000 0.503 258 W C -1.304 174.980 176.519 -0.391 0.000 0.592 258 W CA -1.034 56.062 57.345 -0.414 0.000 2.414 258 W CB -0.398 28.794 29.460 -0.446 0.000 1.352 258 W HN 0.104 8.473 8.180 0.315 0.000 0.226 259 K N 6.716 126.889 120.400 -0.377 0.000 2.315 259 K HA 0.349 4.277 4.320 -0.654 0.000 0.291 259 K C -1.864 174.139 176.600 -0.995 0.000 1.074 259 K CA -3.396 52.549 56.287 -0.569 0.000 0.936 259 K CB -0.357 32.029 32.500 -0.191 0.000 1.049 259 K HN 0.032 8.222 8.250 0.022 0.073 0.471 260 P HA 0.028 3.780 4.420 -1.114 0.000 0.266 260 P C -0.336 176.659 177.300 -0.508 0.000 1.419 260 P CA -0.417 61.949 63.100 -1.223 0.000 1.112 260 P CB -0.471 30.506 31.700 -1.205 0.000 1.438 261 R N 1.283 121.628 120.500 -0.258 0.000 2.339 261 R HA -0.514 3.804 4.340 -0.037 0.000 0.240 261 R C -1.193 175.027 176.300 -0.133 0.000 0.843 261 R CA 0.267 56.309 56.100 -0.097 0.000 0.685 261 R CB -2.460 27.832 30.300 -0.013 0.000 1.778 261 R HN -0.247 7.895 8.270 -0.213 0.000 0.540 262 Q N 1.474 121.188 119.800 -0.144 0.000 2.431 262 Q HA 0.052 4.507 4.340 -0.167 -0.215 0.234 262 Q C 0.454 176.394 176.000 -0.101 0.000 1.203 262 Q CA -0.665 55.051 55.803 -0.145 0.000 0.902 262 Q CB 0.390 29.034 28.738 -0.157 0.000 1.455 262 Q HN -0.085 8.110 8.270 -0.126 0.000 0.515 263 I N 0.548 121.062 120.570 -0.093 0.000 2.945 263 I HA 0.197 4.336 4.170 -0.053 0.000 0.292 263 I C -0.954 175.112 176.117 -0.085 0.000 1.093 263 I CA -1.262 59.997 61.300 -0.069 0.000 1.336 263 I CB 1.878 39.847 38.000 -0.052 0.000 1.435 263 I HN -0.359 7.788 8.210 -0.104 0.000 0.593 264 D N 2.959 123.318 120.400 -0.068 0.000 2.347 264 D HA -0.012 4.556 4.640 -0.120 0.000 0.235 264 D C -0.630 175.630 176.300 -0.067 0.000 1.149 264 D CA -0.537 53.414 54.000 -0.081 0.000 0.850 264 D CB 0.316 41.084 40.800 -0.052 0.000 1.061 264 D HN -0.054 8.287 8.370 -0.048 0.000 0.487 265 N N 6.215 124.851 118.700 -0.107 0.000 2.423 265 N HA 0.017 4.734 4.740 -0.039 0.000 0.275 265 N C -0.584 174.961 175.510 0.057 0.000 1.283 265 N CA -1.454 51.564 53.050 -0.053 0.000 0.932 265 N CB 0.714 39.129 38.487 -0.121 0.000 1.185 265 N HN 0.308 8.471 8.380 -0.190 0.104 0.483 266 P HA 0.040 4.504 4.420 0.074 0.000 0.249 266 P C -1.131 176.211 177.300 0.070 0.000 1.229 266 P CA 0.417 63.553 63.100 0.060 0.000 0.788 266 P CB 0.328 32.043 31.700 0.025 0.000 1.072 267 D N -0.456 119.994 120.400 0.084 0.000 2.527 267 D HA 0.120 4.757 4.640 -0.005 0.000 0.242 267 D C -1.991 174.341 176.300 0.052 0.000 1.285 267 D CA 0.494 54.514 54.000 0.032 0.000 0.886 267 D CB 0.614 41.413 40.800 -0.002 0.000 1.402 267 D HN -0.539 8.090 8.370 0.099 -0.200 0.528 268 Y N -1.414 118.817 120.300 -0.114 0.000 2.753 268 Y HA 0.546 4.991 4.550 -0.175 0.000 0.324 268 Y C -1.540 174.216 175.900 -0.241 0.000 1.147 268 Y CA -2.926 55.071 58.100 -0.172 0.000 1.173 268 Y CB 2.168 40.533 38.460 -0.159 0.000 1.361 268 Y HN -0.368 7.923 8.280 0.018 0.000 0.545 269 K N 0.898 120.982 120.400 -0.527 0.000 2.266 269 K HA 0.203 4.090 4.320 -0.723 0.000 0.274 269 K C -0.433 175.693 176.600 -0.790 0.000 1.090 269 K CA -1.550 54.226 56.287 -0.850 0.000 0.925 269 K CB -0.458 31.180 32.500 -1.435 0.000 1.225 269 K HN 0.013 8.031 8.250 -0.214 0.103 0.458 270 G N 3.688 111.996 108.800 -0.820 0.000 2.280 270 G HA2 -0.299 3.528 3.960 -0.221 0.000 0.273 270 G HA3 -0.299 3.499 3.960 -0.269 0.000 0.273 270 G C -0.506 174.462 174.900 0.113 0.000 0.778 270 G CA 0.431 45.342 45.100 -0.315 0.000 1.067 270 G HN -0.008 7.742 8.290 -0.900 0.000 0.325 271 T N 5.993 120.707 114.554 0.266 0.000 2.736 271 T HA -0.275 4.451 4.350 0.626 0.000 0.275 271 T C 0.875 175.771 174.700 0.326 0.000 0.962 271 T CA 1.039 63.362 62.100 0.371 0.000 1.214 271 T CB -0.641 68.347 68.868 0.199 0.000 0.904 271 T HN -0.318 8.131 8.240 0.349 0.000 0.529 272 W N 7.689 129.218 121.300 0.382 0.000 2.248 272 W HA -0.229 4.550 4.660 0.199 0.000 0.328 272 W C -1.015 175.595 176.519 0.152 0.000 1.251 272 W CA 1.288 58.765 57.345 0.220 0.000 1.178 272 W CB -0.755 28.789 29.460 0.141 0.000 1.167 272 W HN -0.039 8.801 8.180 1.101 0.000 0.460 273 I N -1.949 118.384 120.570 -0.395 0.000 2.538 273 I HA -0.019 3.973 4.170 -0.297 0.000 0.248 273 I C -2.394 173.095 176.117 -1.047 0.000 1.403 273 I CA -1.140 59.897 61.300 -0.438 0.000 1.312 273 I CB 0.926 38.858 38.000 -0.113 0.000 1.684 273 I HN -0.408 6.949 8.210 -1.423 0.000 0.417 274 H N 5.536 123.921 119.070 -1.142 0.000 2.803 274 H HA 0.232 3.857 4.556 -1.553 0.000 0.330 274 H C -1.462 173.595 175.328 -0.453 0.000 1.057 274 H CA -2.420 53.053 56.048 -0.959 0.000 1.458 274 H CB 0.066 29.514 29.762 -0.523 0.000 1.470 274 H HN -0.036 8.023 8.280 -0.369 0.000 0.560 275 P HA -0.029 4.188 4.420 -0.339 0.000 0.277 275 P C -1.520 175.527 177.300 -0.422 0.000 1.354 275 P CA -0.564 62.337 63.100 -0.331 0.000 0.891 275 P CB -0.412 31.215 31.700 -0.122 0.000 1.058 276 E N 3.605 123.429 120.200 -0.628 0.000 2.614 276 E HA -0.327 3.900 4.350 -0.372 -0.100 0.245 276 E C 0.166 176.651 176.600 -0.191 0.000 1.039 276 E CA 0.805 56.960 56.400 -0.409 0.000 0.948 276 E CB -0.001 29.501 29.700 -0.330 0.000 0.937 276 E HN -0.376 7.554 8.360 -0.716 0.000 0.498 277 I N 1.481 121.986 120.570 -0.108 0.000 2.823 277 I HA 0.045 4.173 4.170 -0.071 0.000 0.290 277 I C -0.369 175.711 176.117 -0.062 0.000 1.091 277 I CA -0.924 60.338 61.300 -0.064 0.000 1.365 277 I CB 1.300 39.284 38.000 -0.027 0.000 1.427 277 I HN -0.270 7.892 8.210 -0.081 0.000 0.583 278 D N 4.475 124.837 120.400 -0.064 0.000 2.367 278 D HA -0.194 4.552 4.640 -0.104 -0.168 0.255 278 D C -0.237 176.038 176.300 -0.042 0.000 1.300 278 D CA 0.504 54.455 54.000 -0.080 0.000 0.959 278 D CB -0.917 39.825 40.800 -0.096 0.000 1.064 278 D HN 0.042 8.377 8.370 -0.058 0.000 0.509 279 N N 5.503 124.192 118.700 -0.017 0.000 2.047 279 N HA -0.268 4.499 4.740 0.044 0.000 0.292 279 N C 0.098 175.657 175.510 0.082 0.000 1.356 279 N CA 0.277 53.356 53.050 0.048 0.000 0.836 279 N CB 0.454 39.001 38.487 0.099 0.000 1.113 279 N HN -0.273 7.980 8.380 -0.035 0.105 0.495 280 P HA -0.066 4.398 4.420 0.073 0.000 0.222 280 P C 0.716 178.069 177.300 0.089 0.000 1.153 280 P CA 1.638 64.780 63.100 0.070 0.000 0.798 280 P CB 0.564 32.289 31.700 0.042 0.000 0.796 281 E N -3.382 116.867 120.200 0.083 0.000 2.516 281 E HA -0.206 4.170 4.350 0.044 0.000 0.199 281 E C 0.101 176.749 176.600 0.080 0.000 1.069 281 E CA 0.927 57.366 56.400 0.064 0.000 0.876 281 E CB -1.166 28.562 29.700 0.047 0.000 0.843 281 E HN -0.166 8.402 8.360 0.081 -0.159 0.530 282 Y N -1.379 118.922 120.300 0.002 0.000 2.352 282 Y HA -0.243 4.308 4.550 0.002 0.000 0.292 282 Y C -0.718 175.183 175.900 0.001 0.000 1.136 282 Y CA 1.460 59.561 58.100 0.001 0.000 1.227 282 Y CB 0.409 38.869 38.460 -0.000 0.000 0.991 282 Y HN -0.833 7.454 8.280 0.249 0.142 0.545 283 S N 0.568 116.287 115.700 0.032 0.000 4.351 283 S HA -0.295 4.228 4.470 0.089 0.000 0.500 283 S C -1.293 173.205 174.600 -0.170 0.000 0.804 283 S CA 1.383 59.574 58.200 -0.015 0.000 1.494 283 S CB -0.255 62.947 63.200 0.004 0.000 1.334 283 S HN -0.596 7.774 8.310 0.149 0.029 0.490 284 P HA -0.036 4.172 4.420 -0.354 0.000 0.217 284 P C -0.793 176.441 177.300 -0.109 0.000 1.154 284 P CA 1.323 64.276 63.100 -0.245 0.000 0.841 284 P CB 0.819 32.410 31.700 -0.182 0.000 0.788 285 D N -2.376 117.994 120.400 -0.050 0.000 2.757 285 D HA 0.031 4.650 4.640 -0.035 0.000 0.142 285 D C -1.408 174.887 176.300 -0.008 0.000 1.491 285 D CA 0.276 54.260 54.000 -0.027 0.000 1.531 285 D CB 1.597 42.389 40.800 -0.015 0.000 1.709 285 D HN 0.006 8.358 8.370 -0.029 0.000 0.246 286 A N 0.203 123.027 122.820 0.008 0.000 2.604 286 A HA 0.267 4.598 4.320 0.018 0.000 0.285 286 A C -1.407 176.195 177.584 0.030 0.000 1.095 286 A CA 1.168 53.215 52.037 0.017 0.000 0.842 286 A CB 0.785 19.791 19.000 0.011 0.000 1.385 286 A HN -0.205 7.952 8.150 0.012 0.000 0.404 287 N N 0.216 118.944 118.700 0.047 0.000 2.406 287 N HA 0.024 4.790 4.740 0.045 0.000 0.271 287 N C -0.982 174.562 175.510 0.057 0.000 0.917 287 N CA 0.660 53.746 53.050 0.060 0.000 0.905 287 N CB 1.291 39.838 38.487 0.100 0.000 1.767 287 N HN 0.092 8.502 8.380 0.049 0.000 0.863 288 I N 0.000 120.614 120.570 0.074 0.000 2.984 288 I HA 0.000 4.193 4.170 0.039 0.000 0.288 288 I CA 0.000 61.336 61.300 0.061 0.000 1.566 288 I CB 0.000 38.040 38.000 0.066 0.000 1.214 288 I HN 0.000 8.263 8.210 0.088 0.000 0.494