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 2i4s_1_A DATA FIRST_RESID -3 DATA SEQUENCE GAXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXEDK VDAIREAIAR NPQEIFQYVR LSQVKRDDKV LGYRVSPGKD DATA SEQUENCE PVLFESIGLQ DGDXAVALNG LDLTDPNVXN TLFQSXNEXT EXSLTVERDG DATA SEQUENCE QQHDVYIQF 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 -3 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 -3 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 -3 G C 0.000 174.899 174.900 -0.002 0.000 0.946 -3 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 205 D N 1.380 121.772 120.400 -0.013 0.000 2.144 205 D HA -0.135 4.500 4.640 -0.007 0.000 0.200 205 D C 1.651 177.938 176.300 -0.021 0.000 0.978 205 D CA 1.115 55.106 54.000 -0.015 0.000 0.833 205 D CB 0.079 40.873 40.800 -0.009 0.000 0.961 205 D HN 0.104 8.474 8.370 -0.000 0.000 0.470 206 K N 1.032 121.421 120.400 -0.019 0.000 2.062 206 K HA -0.077 4.239 4.320 -0.007 0.000 0.205 206 K C 1.981 178.551 176.600 -0.050 0.000 1.051 206 K CA 0.659 56.932 56.287 -0.023 0.000 0.941 206 K CB -0.010 32.484 32.500 -0.009 0.000 0.719 206 K HN -0.081 8.169 8.250 -0.000 0.000 0.440 207 V N 2.425 122.307 119.914 -0.053 0.000 2.332 207 V HA -0.247 3.868 4.120 -0.007 0.000 0.248 207 V C 1.665 177.706 176.094 -0.089 0.000 1.055 207 V CA 2.173 64.423 62.300 -0.083 0.000 1.038 207 V CB -0.509 31.278 31.823 -0.061 0.000 0.651 207 V HN 0.379 8.569 8.190 -0.000 0.000 0.450 208 D N 0.269 120.634 120.400 -0.058 0.000 2.178 208 D HA -0.094 4.542 4.640 -0.007 0.000 0.201 208 D C 2.152 178.417 176.300 -0.058 0.000 0.980 208 D CA 1.527 55.496 54.000 -0.051 0.000 0.842 208 D CB -0.240 40.541 40.800 -0.031 0.000 0.948 208 D HN 0.472 8.842 8.370 -0.000 0.000 0.472 209 A N 0.348 123.134 122.820 -0.057 0.000 1.930 209 A HA -0.042 4.273 4.320 -0.007 0.000 0.215 209 A C 2.294 179.830 177.584 -0.080 0.000 1.176 209 A CA 0.493 52.500 52.037 -0.051 0.000 0.632 209 A CB -0.524 18.456 19.000 -0.032 0.000 0.819 209 A HN 0.151 8.301 8.150 -0.000 0.000 0.445 210 I N -0.475 120.017 120.570 -0.130 0.000 2.163 210 I HA -0.296 3.870 4.170 -0.007 0.000 0.243 210 I C 2.715 178.688 176.117 -0.239 0.000 1.085 210 I CA 1.395 62.552 61.300 -0.239 0.000 1.347 210 I CB -0.352 37.366 38.000 -0.470 0.000 1.044 210 I HN 0.255 8.465 8.210 -0.000 0.000 0.408 211 R N 0.706 121.092 120.500 -0.190 0.000 2.091 211 R HA -0.189 4.146 4.340 -0.007 0.000 0.238 211 R C 2.159 178.396 176.300 -0.105 0.000 1.136 211 R CA 1.580 57.594 56.100 -0.143 0.000 0.959 211 R CB -0.459 29.800 30.300 -0.069 0.000 0.856 211 R HN 0.539 8.809 8.270 -0.000 0.000 0.437 212 E N 0.462 120.616 120.200 -0.077 0.000 2.077 212 E HA -0.157 4.189 4.350 -0.007 0.000 0.193 212 E C 2.049 178.611 176.600 -0.063 0.000 0.989 212 E CA 1.145 57.516 56.400 -0.049 0.000 0.800 212 E CB -0.106 29.573 29.700 -0.035 0.000 0.746 212 E HN 0.343 8.703 8.360 -0.000 0.000 0.452 213 A N 1.292 124.064 122.820 -0.080 0.000 1.930 213 A HA -0.138 4.178 4.320 -0.007 0.000 0.217 213 A C 2.182 179.692 177.584 -0.123 0.000 1.175 213 A CA 0.921 52.914 52.037 -0.072 0.000 0.627 213 A CB -0.520 18.454 19.000 -0.043 0.000 0.815 213 A HN 0.115 8.265 8.150 -0.000 0.000 0.443 214 I N -0.169 120.272 120.570 -0.215 0.000 2.226 214 I HA -0.272 3.894 4.170 -0.007 0.000 0.245 214 I C 2.962 178.863 176.117 -0.360 0.000 1.100 214 I CA 0.993 62.055 61.300 -0.396 0.000 1.374 214 I CB -0.334 37.256 38.000 -0.684 0.000 1.057 214 I HN 0.346 8.556 8.210 -0.000 0.000 0.413 215 A N 0.669 123.380 122.820 -0.181 0.000 1.908 215 A HA -0.238 4.078 4.320 -0.007 0.000 0.218 215 A C 2.399 179.976 177.584 -0.012 0.000 1.181 215 A CA 1.717 53.754 52.037 -0.000 0.000 0.627 215 A CB -0.595 18.437 19.000 0.054 0.000 0.818 215 A HN 0.331 8.481 8.150 -0.000 0.000 0.445 216 R N -1.696 118.779 120.500 -0.041 0.000 2.193 216 R HA -0.014 4.322 4.340 -0.007 0.000 0.213 216 R C -0.000 176.279 176.300 -0.034 0.000 1.055 216 R CA 1.053 57.138 56.100 -0.025 0.000 0.995 216 R CB 0.068 30.354 30.300 -0.024 0.000 0.893 216 R HN 0.514 8.784 8.270 -0.000 0.000 0.459 217 N N -0.847 117.808 118.700 -0.074 0.000 2.732 217 N HA 0.155 4.891 4.740 -0.007 0.000 0.235 217 N C -2.479 172.945 175.510 -0.143 0.000 1.466 217 N CA -1.397 51.611 53.050 -0.071 0.000 0.751 217 N CB 1.276 39.737 38.487 -0.045 0.000 1.317 217 N HN -0.252 8.128 8.380 -0.000 0.000 0.525 218 P HA -0.212 4.208 4.420 -0.000 0.000 0.217 218 P C 1.163 178.234 177.300 -0.382 0.000 1.148 218 P CA 1.276 64.177 63.100 -0.332 0.000 0.828 218 P CB 0.169 31.799 31.700 -0.117 0.000 0.783 219 Q N 0.113 119.795 119.800 -0.197 0.000 2.368 219 Q HA -0.205 4.131 4.340 -0.007 0.000 0.210 219 Q C 1.575 177.482 176.000 -0.154 0.000 0.982 219 Q CA 1.284 57.003 55.803 -0.140 0.000 0.884 219 Q CB -0.942 27.884 28.738 0.145 0.000 0.933 219 Q HN 0.337 8.607 8.270 -0.000 0.000 0.460 220 E N 0.689 120.800 120.200 -0.149 0.000 2.267 220 E HA -0.173 4.173 4.350 -0.007 0.000 0.197 220 E C 1.811 178.376 176.600 -0.059 0.000 0.998 220 E CA 0.846 57.211 56.400 -0.059 0.000 0.830 220 E CB -0.204 29.481 29.700 -0.026 0.000 0.751 220 E HN 0.417 8.777 8.360 -0.000 0.000 0.491 221 I N 0.512 120.887 120.570 -0.326 0.000 2.300 221 I HA -0.299 3.866 4.170 -0.007 0.000 0.252 221 I C 1.410 177.427 176.117 -0.166 0.000 1.119 221 I CA 1.365 62.469 61.300 -0.326 0.000 1.384 221 I CB -0.071 37.557 38.000 -0.620 0.000 1.062 221 I HN -0.004 8.206 8.210 -0.000 0.000 0.426 222 F N 0.398 120.354 119.950 0.009 0.000 2.502 222 F HA -0.095 4.427 4.527 -0.007 0.000 0.298 222 F C 2.381 178.187 175.800 0.011 0.000 1.111 222 F CA 0.825 58.840 58.000 0.024 0.000 1.445 222 F CB -1.108 37.920 39.000 0.047 0.000 1.081 222 F HN 0.220 8.520 8.300 -0.000 0.000 0.558 223 Q N -1.402 118.442 119.800 0.074 0.000 2.297 223 Q HA -0.154 4.182 4.340 -0.007 0.000 0.204 223 Q C 1.266 177.079 176.000 -0.312 0.000 0.962 223 Q CA 1.364 57.066 55.803 -0.169 0.000 0.879 223 Q CB -0.234 28.276 28.738 -0.379 0.000 0.947 223 Q HN 0.482 8.752 8.270 -0.000 0.000 0.462 224 Y N -0.986 119.340 120.300 0.044 0.000 2.535 224 Y HA 0.161 4.707 4.550 -0.006 0.000 0.266 224 Y C 0.477 176.446 175.900 0.114 0.000 1.088 224 Y CA -0.081 58.049 58.100 0.050 0.000 1.285 224 Y CB 1.242 39.711 38.460 0.015 0.000 1.166 224 Y HN -0.245 8.035 8.280 -0.000 0.000 0.525 225 V N 2.888 122.970 119.914 0.279 0.000 2.380 225 V HA 0.419 4.534 4.120 -0.007 0.000 0.286 225 V C -0.664 175.593 176.094 0.271 0.000 1.015 225 V CA -1.012 61.470 62.300 0.302 0.000 0.834 225 V CB 1.107 33.083 31.823 0.256 0.000 1.009 225 V HN 0.004 8.194 8.190 -0.000 0.000 0.428 226 R N 4.967 125.600 120.500 0.221 0.000 2.407 226 R HA 0.725 5.061 4.340 -0.007 0.000 0.303 226 R C -0.963 175.453 176.300 0.192 0.000 0.981 226 R CA -0.541 55.665 56.100 0.177 0.000 0.905 226 R CB 1.851 32.209 30.300 0.097 0.000 1.099 226 R HN 0.579 8.849 8.270 -0.000 0.000 0.459 227 L N 0.586 121.920 121.223 0.185 0.000 2.365 227 L HA 0.499 4.834 4.340 -0.007 0.000 0.273 227 L C 0.077 177.101 176.870 0.256 0.000 1.000 227 L CA -0.653 54.321 54.840 0.222 0.000 0.819 227 L CB 2.158 44.306 42.059 0.149 0.000 1.284 227 L HN 0.479 8.709 8.230 -0.000 0.000 0.418 228 S N 1.812 117.693 115.700 0.302 0.000 2.672 228 S HA 0.263 4.729 4.470 -0.007 0.000 0.291 228 S C -0.802 173.887 174.600 0.149 0.000 1.145 228 S CA -0.572 57.761 58.200 0.220 0.000 1.013 228 S CB 1.603 64.871 63.200 0.113 0.000 1.017 228 S HN 0.656 8.966 8.310 -0.000 0.000 0.487 229 Q N 3.057 122.887 119.800 0.050 0.000 2.286 229 Q HA 0.272 4.607 4.340 -0.007 0.000 0.290 229 Q C -0.959 174.898 176.000 -0.239 0.000 1.049 229 Q CA 0.171 55.752 55.803 -0.369 0.000 0.923 229 Q CB 0.533 29.141 28.738 -0.218 0.000 1.183 229 Q HN 0.564 8.834 8.270 -0.000 0.000 0.383 230 V N 5.421 125.153 119.914 -0.303 0.000 2.398 230 V HA 0.389 4.505 4.120 -0.007 0.000 0.286 230 V C -0.347 175.659 176.094 -0.147 0.000 1.026 230 V CA -0.543 61.664 62.300 -0.154 0.000 0.868 230 V CB 1.538 33.301 31.823 -0.100 0.000 0.982 230 V HN 0.729 8.919 8.190 -0.000 0.000 0.443 231 K N 4.618 124.963 120.400 -0.092 0.000 2.267 231 K HA 0.714 5.029 4.320 -0.007 0.000 0.246 231 K C -0.836 175.738 176.600 -0.043 0.000 0.954 231 K CA -1.057 55.188 56.287 -0.070 0.000 0.824 231 K CB 2.528 34.993 32.500 -0.058 0.000 1.167 231 K HN 0.355 8.605 8.250 -0.000 0.000 0.431 232 R N 2.003 122.482 120.500 -0.034 0.000 2.507 232 R HA 0.104 4.440 4.340 -0.007 0.000 0.298 232 R C -1.169 175.121 176.300 -0.017 0.000 1.087 232 R CA -0.196 55.891 56.100 -0.021 0.000 0.917 232 R CB 0.779 31.069 30.300 -0.017 0.000 1.173 232 R HN 0.874 9.144 8.270 -0.000 0.000 0.472 233 D N 2.897 123.288 120.400 -0.014 0.000 2.746 233 D HA -0.199 4.437 4.640 -0.007 0.000 0.236 233 D C 0.083 176.376 176.300 -0.011 0.000 1.129 233 D CA 1.713 55.707 54.000 -0.010 0.000 0.691 233 D CB -0.289 40.507 40.800 -0.007 0.000 1.077 233 D HN 0.905 9.275 8.370 -0.000 0.000 0.432 234 D N -1.793 118.598 120.400 -0.015 0.000 2.946 234 D HA -0.238 4.398 4.640 -0.007 0.000 0.202 234 D C -0.524 175.767 176.300 -0.015 0.000 1.068 234 D CA 1.585 55.576 54.000 -0.015 0.000 1.011 234 D CB -0.938 39.857 40.800 -0.009 0.000 1.105 234 D HN 0.407 8.777 8.370 -0.000 0.000 0.425 235 K N 0.289 120.678 120.400 -0.018 0.000 2.130 235 K HA 0.575 4.891 4.320 -0.007 0.000 0.268 235 K C 0.004 176.583 176.600 -0.035 0.000 0.983 235 K CA -0.893 55.384 56.287 -0.017 0.000 0.893 235 K CB 2.391 34.885 32.500 -0.010 0.000 1.066 235 K HN 0.004 8.254 8.250 -0.000 0.000 0.450 236 V N 4.975 124.866 119.914 -0.040 0.000 2.488 236 V HA 0.072 4.187 4.120 -0.007 0.000 0.277 236 V C 1.608 177.659 176.094 -0.070 0.000 1.046 236 V CA -0.110 62.138 62.300 -0.088 0.000 0.986 236 V CB 0.731 32.496 31.823 -0.096 0.000 0.989 236 V HN 0.692 8.882 8.190 -0.000 0.000 0.475 237 L N 3.767 124.934 121.223 -0.093 0.000 2.307 237 L HA 0.428 4.764 4.340 -0.007 0.000 0.211 237 L C 1.175 178.019 176.870 -0.042 0.000 1.099 237 L CA 1.085 55.895 54.840 -0.051 0.000 0.816 237 L CB -0.015 42.020 42.059 -0.041 0.000 0.952 237 L HN 0.923 9.153 8.230 -0.000 0.000 0.455 238 G N -1.687 107.034 108.800 -0.133 0.000 2.350 238 G HA2 0.090 4.045 3.960 -0.007 0.000 0.276 238 G HA3 0.090 4.045 3.960 -0.007 0.000 0.276 238 G C -2.035 172.665 174.900 -0.333 0.000 1.313 238 G CA -0.788 44.276 45.100 -0.059 0.000 0.903 238 G HN -0.160 8.130 8.290 -0.000 0.000 0.490 239 Y N 0.218 120.555 120.300 0.063 0.000 2.331 239 Y HA 0.686 5.231 4.550 -0.009 0.000 0.334 239 Y C 0.606 176.555 175.900 0.081 0.000 0.960 239 Y CA -0.797 57.346 58.100 0.071 0.000 1.130 239 Y CB 2.026 40.536 38.460 0.084 0.000 1.164 239 Y HN 0.627 8.907 8.280 -0.000 0.000 0.458 240 R N 1.909 122.501 120.500 0.153 0.000 2.484 240 R HA 0.349 4.685 4.340 -0.007 0.000 0.293 240 R C -1.400 175.018 176.300 0.195 0.000 1.023 240 R CA 0.012 56.197 56.100 0.142 0.000 1.037 240 R CB 0.167 30.520 30.300 0.089 0.000 0.951 240 R HN 0.511 8.781 8.270 -0.000 0.000 0.418 241 V N 5.037 125.085 119.914 0.223 0.000 2.427 241 V HA 0.500 4.616 4.120 -0.007 0.000 0.286 241 V C -0.332 175.966 176.094 0.341 0.000 1.034 241 V CA -0.233 62.248 62.300 0.302 0.000 0.893 241 V CB 1.427 33.447 31.823 0.328 0.000 0.982 241 V HN 1.027 9.217 8.190 -0.000 0.000 0.452 242 S N 5.445 121.272 115.700 0.212 0.000 2.595 242 S HA 0.759 5.225 4.470 -0.007 0.000 0.281 242 S C -3.204 171.191 174.600 -0.341 0.000 1.117 242 S CA -1.758 56.353 58.200 -0.148 0.000 0.873 242 S CB 2.579 65.720 63.200 -0.098 0.000 1.108 242 S HN 0.469 8.779 8.310 -0.000 0.000 0.477 243 P HA 0.367 4.787 4.420 -0.000 0.000 0.275 243 P C 0.363 177.571 177.300 -0.154 0.000 1.228 243 P CA 0.049 62.866 63.100 -0.472 0.000 0.786 243 P CB 0.774 32.137 31.700 -0.562 0.000 0.927 244 G N 2.560 111.343 108.800 -0.028 0.000 3.441 244 G HA2 0.143 4.099 3.960 -0.007 0.000 0.195 244 G HA3 0.143 4.099 3.960 -0.007 0.000 0.195 244 G C 0.945 175.801 174.900 -0.072 0.000 1.633 244 G CA -0.077 44.993 45.100 -0.050 0.000 0.895 244 G HN 0.491 8.781 8.290 -0.000 0.000 0.654 245 K N -0.832 119.464 120.400 -0.174 0.000 2.097 245 K HA -0.030 4.286 4.320 -0.007 0.000 0.206 245 K C -0.056 176.523 176.600 -0.034 0.000 1.049 245 K CA 1.818 58.006 56.287 -0.165 0.000 0.933 245 K CB 0.157 32.476 32.500 -0.302 0.000 0.717 245 K HN 0.203 8.453 8.250 -0.000 0.000 0.442 246 D N -0.215 120.245 120.400 0.101 0.000 2.476 246 D HA 0.220 4.856 4.640 -0.007 0.000 0.251 246 D C -2.301 174.118 176.300 0.198 0.000 1.291 246 D CA -2.404 51.695 54.000 0.165 0.000 0.939 246 D CB 1.994 42.924 40.800 0.217 0.000 1.221 246 D HN -0.172 8.198 8.370 -0.000 0.000 0.567 247 P HA -0.108 4.312 4.420 -0.000 0.000 0.223 247 P C 1.585 178.982 177.300 0.162 0.000 1.144 247 P CA 0.214 63.377 63.100 0.105 0.000 0.783 247 P CB 0.529 32.245 31.700 0.027 0.000 0.771 248 V N -0.481 119.504 119.914 0.118 0.000 2.380 248 V HA -0.252 3.864 4.120 -0.007 0.000 0.251 248 V C 2.118 178.255 176.094 0.071 0.000 1.063 248 V CA 1.736 64.086 62.300 0.083 0.000 1.055 248 V CB -0.919 30.931 31.823 0.046 0.000 0.657 248 V HN 0.021 8.211 8.190 -0.000 0.000 0.455 249 L N -0.650 120.612 121.223 0.064 0.000 1.988 249 L HA -0.091 4.245 4.340 -0.007 0.000 0.207 249 L C 2.169 179.093 176.870 0.089 0.000 1.071 249 L CA 2.648 57.485 54.840 -0.005 0.000 0.744 249 L CB -0.928 41.024 42.059 -0.179 0.000 0.893 249 L HN 0.443 8.673 8.230 -0.000 0.000 0.433 250 F N 0.779 120.747 119.950 0.030 0.000 2.045 250 F HA -0.378 4.148 4.527 -0.002 0.000 0.297 250 F C 2.302 178.112 175.800 0.017 0.000 1.114 250 F CA 2.416 60.438 58.000 0.037 0.000 1.207 250 F CB -0.331 38.706 39.000 0.062 0.000 0.964 250 F HN 0.255 8.555 8.300 -0.000 0.000 0.486 251 E N 0.051 120.430 120.200 0.298 0.000 2.070 251 E HA -0.290 4.055 4.350 -0.007 0.000 0.197 251 E C 2.365 178.966 176.600 0.001 0.000 1.004 251 E CA 2.001 58.478 56.400 0.129 0.000 0.805 251 E CB -0.470 29.317 29.700 0.145 0.000 0.744 251 E HN 0.595 8.955 8.360 -0.000 0.000 0.451 252 S N 0.862 116.563 115.700 0.002 0.000 2.399 252 S HA -0.146 4.320 4.470 -0.007 0.000 0.231 252 S C 2.034 176.600 174.600 -0.056 0.000 1.022 252 S CA 0.875 59.059 58.200 -0.027 0.000 0.983 252 S CB -0.478 62.704 63.200 -0.030 0.000 0.803 252 S HN 0.205 8.515 8.310 -0.000 0.000 0.480 253 I N 1.569 122.085 120.570 -0.091 0.000 2.614 253 I HA 0.071 4.237 4.170 -0.007 0.000 0.258 253 I C 2.044 178.091 176.117 -0.117 0.000 1.189 253 I CA 0.915 62.148 61.300 -0.111 0.000 1.462 253 I CB -0.673 37.240 38.000 -0.145 0.000 1.092 253 I HN 0.640 8.850 8.210 -0.000 0.000 0.442 254 G N 0.786 109.497 108.800 -0.148 0.000 2.148 254 G HA2 -0.194 3.762 3.960 -0.007 0.000 0.203 254 G HA3 -0.194 3.762 3.960 -0.007 0.000 0.203 254 G C 0.126 174.888 174.900 -0.230 0.000 0.993 254 G CA -0.549 44.466 45.100 -0.141 0.000 0.661 254 G HN 0.190 8.480 8.290 -0.000 0.000 0.518 255 L N 0.360 121.328 121.223 -0.425 0.000 2.418 255 L HA 0.614 4.950 4.340 -0.007 0.000 0.265 255 L C 0.825 177.413 176.870 -0.469 0.000 1.143 255 L CA -0.276 54.173 54.840 -0.652 0.000 0.809 255 L CB 1.009 42.250 42.059 -1.364 0.000 1.124 255 L HN 0.265 8.495 8.230 -0.000 0.000 0.456 256 Q N 0.727 120.443 119.800 -0.140 0.000 2.433 256 Q HA 0.322 4.658 4.340 -0.007 0.000 0.279 256 Q C -1.413 174.828 176.000 0.402 0.000 1.105 256 Q CA -1.038 54.877 55.803 0.187 0.000 0.815 256 Q CB 2.250 31.024 28.738 0.061 0.000 1.403 256 Q HN 0.488 8.758 8.270 -0.000 0.000 0.435 257 D N 0.217 120.818 120.400 0.334 0.000 2.455 257 D HA 0.109 4.745 4.640 -0.007 0.000 0.241 257 D C 0.832 177.219 176.300 0.145 0.000 1.138 257 D CA 1.508 55.627 54.000 0.198 0.000 0.877 257 D CB 0.958 41.800 40.800 0.070 0.000 1.187 257 D HN 0.894 9.264 8.370 -0.000 0.000 0.451 258 G N 2.620 111.499 108.800 0.131 0.000 2.217 258 G HA2 -0.225 3.730 3.960 -0.007 0.000 0.246 258 G HA3 -0.225 3.730 3.960 -0.007 0.000 0.246 258 G C 0.340 175.306 174.900 0.109 0.000 0.990 258 G CA -0.089 45.069 45.100 0.098 0.000 0.627 258 G HN 0.506 8.796 8.290 -0.000 0.000 0.522 262 V N -1.401 118.586 119.914 0.122 0.000 3.612 262 V HA 0.763 4.879 4.120 -0.007 0.000 0.268 262 V C 0.556 176.710 176.094 0.101 0.000 1.365 262 V CA 0.953 63.320 62.300 0.112 0.000 1.044 262 V CB 0.161 32.029 31.823 0.076 0.000 0.820 262 V HN 2.335 10.525 8.190 -0.000 0.000 0.444 263 A N 0.465 123.338 122.820 0.087 0.000 2.486 263 A HA 0.855 5.171 4.320 -0.007 0.000 0.300 263 A C -1.485 176.137 177.584 0.064 0.000 1.048 263 A CA -0.483 51.596 52.037 0.070 0.000 0.696 263 A CB 2.184 21.215 19.000 0.052 0.000 1.278 263 A HN 0.594 8.744 8.150 -0.000 0.000 0.405 264 L N 2.142 123.397 121.223 0.053 0.000 2.482 264 L HA 0.438 4.773 4.340 -0.007 0.000 0.269 264 L C -0.519 176.371 176.870 0.033 0.000 0.967 264 L CA -0.523 54.343 54.840 0.044 0.000 0.851 264 L CB 1.441 43.525 42.059 0.043 0.000 1.242 264 L HN 0.832 9.062 8.230 -0.000 0.000 0.404 265 N N 3.960 122.676 118.700 0.027 0.000 2.708 265 N HA -0.228 4.508 4.740 -0.007 0.000 0.251 265 N C 0.942 176.463 175.510 0.019 0.000 1.017 265 N CA 1.554 54.614 53.050 0.017 0.000 0.742 265 N CB -0.751 37.739 38.487 0.004 0.000 0.943 265 N HN 1.145 9.525 8.380 -0.000 0.000 0.539 266 G N -2.066 106.748 108.800 0.024 0.000 2.199 266 G HA2 -0.325 3.631 3.960 -0.007 0.000 0.254 266 G HA3 -0.325 3.631 3.960 -0.007 0.000 0.254 266 G C 0.102 175.018 174.900 0.028 0.000 0.982 266 G CA 0.336 45.449 45.100 0.022 0.000 0.632 266 G HN 0.422 8.712 8.290 -0.000 0.000 0.529 267 L N 1.721 122.964 121.223 0.033 0.000 2.361 267 L HA 0.334 4.670 4.340 -0.007 0.000 0.278 267 L C 0.301 177.202 176.870 0.052 0.000 1.113 267 L CA -0.692 54.173 54.840 0.041 0.000 0.849 267 L CB 0.855 42.938 42.059 0.040 0.000 1.155 267 L HN 0.101 8.331 8.230 -0.000 0.000 0.452 268 D N 4.187 124.620 120.400 0.054 0.000 2.346 268 D HA 0.050 4.685 4.640 -0.007 0.000 0.260 268 D C 0.752 177.108 176.300 0.094 0.000 1.252 268 D CA 0.121 54.160 54.000 0.065 0.000 0.895 268 D CB 1.022 41.853 40.800 0.052 0.000 1.097 268 D HN 0.414 8.784 8.370 -0.000 0.000 0.489 269 L N 3.184 124.482 121.223 0.125 0.000 2.627 269 L HA -0.010 4.326 4.340 -0.007 0.000 0.233 269 L C 2.131 179.134 176.870 0.221 0.000 1.144 269 L CA 0.380 55.349 54.840 0.215 0.000 0.892 269 L CB -0.426 41.813 42.059 0.300 0.000 1.039 269 L HN 0.436 8.666 8.230 -0.000 0.000 0.442 270 T N -4.878 109.750 114.554 0.123 0.000 3.088 270 T HA -0.072 4.274 4.350 -0.007 0.000 0.259 270 T C 0.790 175.537 174.700 0.078 0.000 1.122 270 T CA -0.197 61.950 62.100 0.079 0.000 1.095 270 T CB -0.199 68.698 68.868 0.048 0.000 0.930 270 T HN 0.122 8.362 8.240 -0.000 0.000 0.508 271 D N 3.463 123.919 120.400 0.094 0.000 2.358 271 D HA 0.126 4.761 4.640 -0.007 0.000 0.258 271 D C -1.112 175.247 176.300 0.098 0.000 1.223 271 D CA -2.432 51.616 54.000 0.079 0.000 0.886 271 D CB 1.650 42.493 40.800 0.071 0.000 1.120 271 D HN 0.088 8.458 8.370 -0.000 0.000 0.482 272 P HA -0.104 4.316 4.420 -0.000 0.000 0.222 272 P C 0.096 177.447 177.300 0.085 0.000 1.147 272 P CA 0.936 64.083 63.100 0.078 0.000 0.790 272 P CB 0.279 32.006 31.700 0.045 0.000 0.780 273 N N -0.946 117.796 118.700 0.070 0.000 2.280 273 N HA 0.062 4.798 4.740 -0.007 0.000 0.192 273 N C 0.781 176.330 175.510 0.066 0.000 1.109 273 N CA -0.325 52.760 53.050 0.058 0.000 0.855 273 N CB 0.324 38.836 38.487 0.042 0.000 0.974 273 N HN -0.035 8.345 8.380 -0.000 0.000 0.482 277 T N 2.485 117.096 114.554 0.095 0.000 2.777 277 T HA -0.013 4.333 4.350 -0.007 0.000 0.266 277 T C 1.957 176.717 174.700 0.100 0.000 1.040 277 T CA 1.123 63.274 62.100 0.085 0.000 1.141 277 T CB -0.167 68.738 68.868 0.061 0.000 0.868 277 T HN 0.095 8.335 8.240 -0.000 0.000 0.444 278 L N 0.571 121.856 121.223 0.103 0.000 2.012 278 L HA -0.023 4.312 4.340 -0.007 0.000 0.210 278 L C 1.957 178.855 176.870 0.046 0.000 1.073 278 L CA 1.837 56.710 54.840 0.054 0.000 0.748 278 L CB -0.856 41.195 42.059 -0.013 0.000 0.891 278 L HN 0.199 8.429 8.230 -0.000 0.000 0.431 279 F N -0.381 119.590 119.950 0.035 0.000 2.146 279 F HA -0.169 4.355 4.527 -0.006 0.000 0.298 279 F C 2.594 178.443 175.800 0.082 0.000 1.096 279 F CA 1.494 59.529 58.000 0.059 0.000 1.275 279 F CB -0.464 38.489 39.000 -0.078 0.000 1.008 279 F HN 0.157 8.457 8.300 -0.000 0.000 0.480 280 Q N -0.325 119.608 119.800 0.220 0.000 2.226 280 Q HA -0.080 4.256 4.340 -0.007 0.000 0.204 280 Q C 0.712 176.777 176.000 0.108 0.000 0.975 280 Q CA 0.966 56.852 55.803 0.138 0.000 0.866 280 Q CB -0.096 28.701 28.738 0.098 0.000 0.915 280 Q HN 0.256 8.526 8.270 -0.000 0.000 0.440 290 L N 2.493 123.752 121.223 0.061 0.000 2.346 290 L HA 0.649 4.984 4.340 -0.007 0.000 0.276 290 L C -0.348 176.556 176.870 0.058 0.000 1.006 290 L CA -0.476 54.395 54.840 0.051 0.000 0.817 290 L CB 2.209 44.290 42.059 0.036 0.000 1.272 290 L HN 0.573 8.803 8.230 -0.000 0.000 0.421 291 T N 2.957 117.547 114.554 0.060 0.000 2.758 291 T HA 0.488 4.834 4.350 -0.007 0.000 0.285 291 T C -0.365 174.381 174.700 0.076 0.000 0.981 291 T CA -0.420 61.718 62.100 0.064 0.000 0.965 291 T CB 1.462 70.360 68.868 0.050 0.000 0.927 291 T HN 0.380 8.620 8.240 -0.000 0.000 0.448 292 V N 1.048 121.017 119.914 0.090 0.000 2.769 292 V HA 0.693 4.809 4.120 -0.007 0.000 0.312 292 V C -0.551 175.615 176.094 0.120 0.000 1.061 292 V CA -1.123 61.236 62.300 0.098 0.000 0.931 292 V CB 2.047 33.918 31.823 0.079 0.000 1.010 292 V HN 0.799 8.989 8.190 -0.000 0.000 0.433 293 E N 2.910 123.173 120.200 0.105 0.000 2.156 293 E HA 0.520 4.865 4.350 -0.007 0.000 0.279 293 E C -0.849 175.821 176.600 0.116 0.000 0.965 293 E CA -0.594 55.868 56.400 0.104 0.000 0.789 293 E CB 2.455 32.196 29.700 0.069 0.000 1.098 293 E HN 0.677 9.037 8.360 -0.000 0.000 0.397 294 R N 3.009 123.601 120.500 0.153 0.000 2.435 294 R HA 0.094 4.430 4.340 -0.007 0.000 0.308 294 R C -1.022 175.346 176.300 0.113 0.000 0.975 294 R CA -0.362 55.814 56.100 0.126 0.000 0.867 294 R CB 0.414 30.784 30.300 0.118 0.000 1.171 294 R HN 0.404 8.674 8.270 -0.000 0.000 0.470 295 D N 3.701 124.147 120.400 0.076 0.000 2.702 295 D HA -0.195 4.441 4.640 -0.007 0.000 0.233 295 D C 0.770 177.105 176.300 0.059 0.000 1.164 295 D CA 2.126 56.163 54.000 0.061 0.000 0.638 295 D CB -0.939 39.895 40.800 0.057 0.000 1.041 295 D HN 1.072 9.442 8.370 -0.000 0.000 0.422 296 G N -0.554 108.279 108.800 0.055 0.000 2.159 296 G HA2 -0.352 3.604 3.960 -0.007 0.000 0.256 296 G HA3 -0.352 3.604 3.960 -0.007 0.000 0.256 296 G C 0.106 175.025 174.900 0.031 0.000 0.977 296 G CA 0.548 45.671 45.100 0.039 0.000 0.652 296 G HN 0.674 8.964 8.290 -0.000 0.000 0.531 297 Q N 0.044 119.875 119.800 0.052 0.000 2.340 297 Q HA 0.546 4.882 4.340 -0.007 0.000 0.268 297 Q C -0.132 175.847 176.000 -0.035 0.000 1.031 297 Q CA -0.684 55.114 55.803 -0.009 0.000 0.804 297 Q CB 1.030 29.761 28.738 -0.011 0.000 1.286 297 Q HN 0.467 8.737 8.270 -0.000 0.000 0.448 298 Q N 2.741 122.465 119.800 -0.125 0.000 2.288 298 Q HA 0.282 4.618 4.340 -0.007 0.000 0.254 298 Q C -0.886 174.930 176.000 -0.307 0.000 0.932 298 Q CA -0.048 55.694 55.803 -0.101 0.000 0.902 298 Q CB 1.034 29.740 28.738 -0.052 0.000 1.203 298 Q HN 0.529 8.799 8.270 -0.000 0.000 0.415 299 H N 1.080 120.156 119.070 0.010 0.000 2.717 299 H HA 0.267 4.826 4.556 0.006 0.000 0.366 299 H C -1.202 174.130 175.328 0.007 0.000 1.132 299 H CA -0.796 55.255 56.048 0.005 0.000 1.180 299 H CB 1.915 31.677 29.762 0.001 0.000 1.678 299 H HN 0.542 8.822 8.280 -0.000 0.000 0.537 300 D N 2.737 123.203 120.400 0.110 0.000 2.232 300 D HA 0.281 4.917 4.640 -0.007 0.000 0.242 300 D C 0.320 176.670 176.300 0.083 0.000 1.093 300 D CA -0.305 53.740 54.000 0.075 0.000 0.845 300 D CB 2.113 42.935 40.800 0.037 0.000 1.124 300 D HN 0.307 8.677 8.370 -0.000 0.000 0.467 301 V N 0.280 120.240 119.914 0.077 0.000 3.126 301 V HA 0.792 4.908 4.120 -0.007 0.000 0.314 301 V C -1.308 174.865 176.094 0.132 0.000 1.138 301 V CA -0.877 61.467 62.300 0.073 0.000 1.034 301 V CB 2.305 34.130 31.823 0.003 0.000 1.075 301 V HN 0.466 8.656 8.190 -0.000 0.000 0.442 302 Y N 1.855 122.129 120.300 -0.045 0.000 2.436 302 Y HA 0.766 5.306 4.550 -0.016 0.000 0.327 302 Y C -1.496 174.372 175.900 -0.053 0.000 1.138 302 Y CA -0.955 57.112 58.100 -0.054 0.000 1.042 302 Y CB 1.801 40.229 38.460 -0.054 0.000 1.302 302 Y HN 1.018 9.298 8.280 -0.000 0.000 0.439 303 I N 6.246 126.346 120.570 -0.784 0.000 2.534 303 I HA 0.388 4.554 4.170 -0.007 0.000 0.288 303 I C -1.592 173.942 176.117 -0.971 0.000 1.077 303 I CA -0.541 60.346 61.300 -0.690 0.000 1.051 303 I CB 1.718 39.579 38.000 -0.232 0.000 1.234 303 I HN 0.788 8.998 8.210 -0.000 0.000 0.425 304 Q N 6.024 125.357 119.800 -0.778 0.000 2.256 304 Q HA 0.355 4.690 4.340 -0.007 0.000 0.254 304 Q C -1.217 174.675 176.000 -0.180 0.000 0.916 304 Q CA -0.647 54.858 55.803 -0.496 0.000 0.932 304 Q CB 1.057 29.700 28.738 -0.158 0.000 1.207 304 Q HN 0.530 8.800 8.270 -0.000 0.000 0.426 305 F N 0.000 119.846 119.950 -0.173 0.000 2.286 305 F HA 0.000 4.520 4.527 -0.011 0.000 0.279 305 F CA 0.000 57.916 58.000 -0.141 0.000 1.383 305 F CB 0.000 38.924 39.000 -0.126 0.000 1.145 305 F HN 0.000 8.300 8.300 -0.000 0.000 0.574