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 2v31_2_A DATA FIRST_RESID 201 DATA SEQUENCE EFGEEMVLTD SNGEQPLSAM VSMVTKDNPG VVTCLDEARH GFETGDFVSF DATA SEQUENCE SEVQGMIQLN GCQPMEIKVL GPYTFSICDT SNFSDYIRGG IVSQVKVPKK DATA SEQUENCE ISFKSLPASL VE 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 201 E HA 0.000 4.417 4.350 0.112 0.000 0.291 201 E C 0.000 176.734 176.600 0.224 0.000 1.382 201 E CA 0.000 56.480 56.400 0.133 0.000 0.976 201 E CB 0.000 29.740 29.700 0.066 0.000 0.812 202 F N 1.486 121.436 119.950 0.001 0.000 2.835 202 F HA 0.419 4.946 4.527 0.001 0.000 0.342 202 F C -1.349 174.453 175.800 0.002 0.000 1.202 202 F CA -0.281 57.720 58.000 0.001 0.000 1.240 202 F CB 1.232 40.233 39.000 0.001 0.000 1.005 202 F HN 0.027 8.476 8.300 0.248 0.000 0.507 203 G N -0.888 107.945 108.800 0.054 0.000 2.691 203 G HA2 -0.019 3.975 3.960 0.056 0.000 0.298 203 G HA3 -0.019 3.937 3.960 -0.007 0.000 0.298 203 G C -2.319 172.587 174.900 0.009 0.000 1.471 203 G CA 0.838 45.954 45.100 0.026 0.000 0.912 203 G HN 0.025 8.697 8.290 0.049 -0.353 0.553 204 E N 1.722 121.920 120.200 -0.003 0.000 3.406 204 E HA 0.232 4.585 4.350 0.004 0.000 0.210 204 E C -0.328 176.275 176.600 0.006 0.000 1.167 204 E CA -0.496 55.903 56.400 -0.001 0.000 1.132 204 E CB -0.222 29.471 29.700 -0.012 0.000 1.309 204 E HN 0.120 8.475 8.360 -0.009 0.000 0.424 205 E N 1.229 121.437 120.200 0.013 0.000 2.351 205 E HA 0.063 4.420 4.350 0.012 0.000 0.255 205 E C -0.827 175.782 176.600 0.015 0.000 1.188 205 E CA -0.187 56.221 56.400 0.014 0.000 0.940 205 E CB 1.000 30.710 29.700 0.017 0.000 1.094 205 E HN 0.102 8.472 8.360 0.016 0.000 0.474 206 M N 1.584 121.192 119.600 0.014 0.000 2.530 206 M HA 0.291 4.781 4.480 0.017 0.000 0.307 206 M C -1.252 175.056 176.300 0.013 0.000 1.161 206 M CA -0.260 55.050 55.300 0.015 0.000 0.903 206 M CB 1.331 33.941 32.600 0.016 0.000 1.711 206 M HN 0.147 8.445 8.290 0.013 0.000 0.451 207 V N 3.556 123.478 119.914 0.013 0.000 3.137 207 V HA 0.091 4.217 4.120 0.010 0.000 0.236 207 V C -0.294 175.805 176.094 0.008 0.000 1.260 207 V CA -0.060 62.247 62.300 0.010 0.000 1.244 207 V CB 0.478 32.307 31.823 0.010 0.000 1.016 207 V HN 0.070 8.270 8.190 0.015 0.000 0.477 208 L N 2.015 123.243 121.223 0.009 0.000 2.500 208 L HA -0.001 4.340 4.340 0.002 0.000 0.272 208 L C 0.096 176.968 176.870 0.003 0.000 1.149 208 L CA 0.393 55.236 54.840 0.005 0.000 0.897 208 L CB -1.092 40.970 42.059 0.005 0.000 1.178 208 L HN -0.307 7.931 8.230 0.013 0.000 0.473 209 T N 5.773 120.327 114.554 -0.000 0.000 3.077 209 T HA 0.156 4.506 4.350 0.000 0.000 0.359 209 T C -1.428 173.270 174.700 -0.005 0.000 1.108 209 T CA -0.130 61.970 62.100 -0.001 0.000 1.170 209 T CB -0.071 68.798 68.868 0.002 0.000 1.045 209 T HN 0.086 8.325 8.240 -0.001 0.000 0.505 210 D N 5.575 125.969 120.400 -0.009 0.000 2.717 210 D HA 0.197 4.831 4.640 -0.008 0.000 0.223 210 D C -1.463 174.827 176.300 -0.017 0.000 1.240 210 D CA 0.533 54.526 54.000 -0.012 0.000 0.801 210 D CB 2.236 43.027 40.800 -0.016 0.000 1.556 210 D HN -0.007 8.357 8.370 -0.010 0.000 0.462 211 S N -0.071 115.621 115.700 -0.014 0.000 2.902 211 S HA 0.097 4.554 4.470 -0.021 0.000 0.250 211 S C -1.094 173.498 174.600 -0.013 0.000 1.046 211 S CA -0.483 57.709 58.200 -0.014 0.000 1.069 211 S CB 0.905 64.102 63.200 -0.005 0.000 0.967 211 S HN 0.148 8.452 8.310 -0.010 0.000 0.530 212 N N 0.597 119.287 118.700 -0.018 0.000 2.432 212 N HA 0.213 4.946 4.740 -0.011 0.000 0.292 212 N C 0.405 175.900 175.510 -0.025 0.000 1.193 212 N CA 0.093 53.133 53.050 -0.016 0.000 0.878 212 N CB 1.733 40.212 38.487 -0.013 0.000 1.252 212 N HN -0.250 8.118 8.380 -0.020 0.000 0.520 213 G N 1.543 110.330 108.800 -0.023 0.000 2.348 213 G HA2 -0.148 3.789 3.960 -0.038 0.000 0.199 213 G HA3 -0.148 3.795 3.960 -0.027 0.000 0.199 213 G C -1.301 173.582 174.900 -0.028 0.000 1.235 213 G CA -0.491 44.592 45.100 -0.030 0.000 1.264 213 G HN 0.123 8.403 8.290 -0.016 0.000 0.543 214 E N 5.055 125.232 120.200 -0.037 0.000 2.129 214 E HA 0.089 4.424 4.350 -0.025 0.000 0.283 214 E C 0.144 176.731 176.600 -0.023 0.000 1.080 214 E CA -0.439 55.941 56.400 -0.033 0.000 0.867 214 E CB -0.183 29.490 29.700 -0.044 0.000 1.056 214 E HN 0.287 8.618 8.360 -0.048 0.000 0.404 215 Q N 4.163 123.960 119.800 -0.005 0.000 2.046 215 Q HA -0.053 4.295 4.340 0.014 0.000 0.200 215 Q C -1.181 174.837 176.000 0.031 0.000 0.975 215 Q CA 0.942 56.754 55.803 0.015 0.000 0.836 215 Q CB -0.886 27.867 28.738 0.025 0.000 0.896 215 Q HN 0.237 8.504 8.270 -0.005 0.000 0.428 216 P HA 0.005 4.467 4.420 0.070 0.000 0.280 216 P C -1.713 175.606 177.300 0.032 0.000 1.244 216 P CA -0.047 63.080 63.100 0.044 0.000 0.784 216 P CB 0.614 32.334 31.700 0.033 0.000 0.913 217 L N 2.515 123.782 121.223 0.074 0.000 2.491 217 L HA 0.401 4.737 4.340 -0.006 0.000 0.254 217 L C -1.614 175.333 176.870 0.129 0.000 1.048 217 L CA -0.158 54.710 54.840 0.045 0.000 0.855 217 L CB 3.317 45.348 42.059 -0.047 0.000 1.466 217 L HN 0.210 8.511 8.230 0.120 0.000 0.409 218 S N 0.369 116.116 115.700 0.079 0.000 2.562 218 S HA 0.456 5.064 4.470 0.230 0.000 0.274 218 S C -1.909 172.740 174.600 0.081 0.000 1.160 218 S CA -0.263 58.014 58.200 0.128 0.000 0.933 218 S CB 2.710 65.954 63.200 0.073 0.000 1.100 218 S HN 0.126 8.428 8.310 -0.013 0.000 0.468 219 A N 2.999 125.913 122.820 0.158 0.000 2.515 219 A HA 0.461 4.788 4.320 0.011 0.000 0.296 219 A C -2.505 175.128 177.584 0.082 0.000 1.094 219 A CA -1.240 50.845 52.037 0.081 0.000 0.718 219 A CB 3.357 22.395 19.000 0.064 0.000 1.307 219 A HN 1.038 9.229 8.150 0.244 0.105 0.408 220 M N -1.210 118.419 119.600 0.049 0.000 2.598 220 M HA 0.060 4.563 4.480 0.038 0.000 0.317 220 M C -1.166 175.171 176.300 0.061 0.000 1.201 220 M CA -0.667 54.660 55.300 0.046 0.000 0.971 220 M CB 2.711 35.333 32.600 0.037 0.000 1.657 220 M HN 0.022 8.327 8.290 0.025 0.000 0.470 221 V N -0.348 119.587 119.914 0.035 0.000 2.472 221 V HA 0.098 4.402 4.120 0.070 -0.142 0.290 221 V C -1.249 174.857 176.094 0.020 0.000 1.037 221 V CA -0.471 61.837 62.300 0.012 0.000 0.908 221 V CB 0.538 32.293 31.823 -0.114 0.000 0.985 221 V HN -0.104 8.097 8.190 0.018 0.000 0.454 222 S N 5.391 121.100 115.700 0.014 0.000 2.599 222 S HA 0.126 4.630 4.470 0.058 0.000 0.236 222 S C 0.122 174.717 174.600 -0.009 0.000 1.077 222 S CA 0.432 58.652 58.200 0.034 0.000 0.906 222 S CB 1.577 64.816 63.200 0.066 0.000 0.804 222 S HN -0.016 8.305 8.310 0.020 0.000 0.497 223 M N -1.703 117.839 119.600 -0.096 0.000 2.534 223 M HA 0.327 4.719 4.480 -0.146 0.000 0.280 223 M C -2.836 173.295 176.300 -0.282 0.000 1.217 223 M CA 0.020 55.230 55.300 -0.151 0.000 0.893 223 M CB 4.861 37.430 32.600 -0.052 0.000 1.730 223 M HN -0.673 7.563 8.290 -0.090 0.000 0.483 224 V N 0.998 120.717 119.914 -0.324 0.000 3.000 224 V HA 0.463 4.601 4.120 -0.259 -0.173 0.300 224 V C -1.611 174.398 176.094 -0.142 0.000 1.251 224 V CA -1.397 60.721 62.300 -0.304 0.000 0.972 224 V CB 4.070 35.614 31.823 -0.466 0.000 1.065 224 V HN 0.360 8.400 8.190 -0.250 0.000 0.431 225 T N 3.853 118.353 114.554 -0.090 0.000 2.895 225 T HA 0.333 4.685 4.350 0.004 0.000 0.283 225 T C 0.169 174.876 174.700 0.012 0.000 1.014 225 T CA -2.041 60.045 62.100 -0.022 0.000 1.037 225 T CB 1.872 70.723 68.868 -0.028 0.000 1.006 225 T HN -0.039 8.128 8.240 -0.121 0.000 0.468 226 K N 5.492 125.919 120.400 0.046 0.000 2.758 226 K HA 0.072 4.445 4.320 0.087 0.000 0.250 226 K C -1.329 175.293 176.600 0.037 0.000 1.268 226 K CA -0.663 55.664 56.287 0.067 0.000 1.228 226 K CB -0.973 31.581 32.500 0.089 0.000 1.715 226 K HN 0.446 8.724 8.250 0.047 0.000 0.334 227 D N 0.516 120.928 120.400 0.021 0.000 2.570 227 D HA 0.070 4.713 4.640 0.005 0.000 0.266 227 D C -1.701 174.601 176.300 0.002 0.000 1.182 227 D CA -0.485 53.518 54.000 0.005 0.000 1.088 227 D CB 2.971 43.767 40.800 -0.005 0.000 1.186 227 D HN -0.505 7.814 8.370 0.018 0.061 0.618 228 N N -2.387 116.309 118.700 -0.007 0.000 2.827 228 N HA 0.230 4.966 4.740 -0.007 0.000 0.240 228 N C -2.418 173.085 175.510 -0.012 0.000 1.352 228 N CA -1.318 51.725 53.050 -0.012 0.000 0.760 228 N CB 0.282 38.755 38.487 -0.025 0.000 1.426 228 N HN -0.006 8.369 8.380 -0.009 0.000 0.561 229 P HA 0.228 4.650 4.420 0.003 0.000 0.276 229 P C -1.571 175.722 177.300 -0.011 0.000 1.261 229 P CA -0.646 62.452 63.100 -0.004 0.000 0.800 229 P CB 2.137 33.836 31.700 -0.001 0.000 1.066 230 G N -2.192 106.600 108.800 -0.013 0.000 2.400 230 G HA2 0.313 4.400 3.960 -0.021 0.000 0.333 230 G HA3 0.313 4.255 3.960 -0.030 0.000 0.333 230 G C -1.620 173.227 174.900 -0.088 0.000 1.143 230 G CA -0.752 44.327 45.100 -0.035 0.000 0.914 230 G HN -0.290 8.000 8.290 -0.001 0.000 0.480 231 V N 3.053 122.901 119.914 -0.110 0.000 2.383 231 V HA 0.276 4.391 4.120 -0.200 -0.115 0.275 231 V C -1.007 174.926 176.094 -0.267 0.000 1.036 231 V CA 0.139 62.336 62.300 -0.172 0.000 0.889 231 V CB 0.562 32.321 31.823 -0.106 0.000 0.985 231 V HN -0.224 7.918 8.190 -0.081 0.000 0.459 232 V N 9.260 128.865 119.914 -0.516 0.000 2.881 232 V HA 0.700 4.710 4.120 -0.390 -0.123 0.316 232 V C -1.850 173.863 176.094 -0.636 0.000 1.070 232 V CA -3.098 58.821 62.300 -0.635 0.000 0.976 232 V CB 4.621 35.958 31.823 -0.810 0.000 1.038 232 V HN 1.124 8.816 8.190 -0.649 0.108 0.446 233 T N 6.159 120.584 114.554 -0.216 0.000 2.942 233 T HA 0.744 5.398 4.350 0.260 -0.148 0.289 233 T C 0.018 174.917 174.700 0.332 0.000 1.044 233 T CA -1.774 60.406 62.100 0.134 0.000 1.023 233 T CB 2.607 71.523 68.868 0.080 0.000 1.123 233 T HN 0.590 8.702 8.240 -0.214 0.000 0.512 234 C N 0.887 120.394 119.300 0.346 0.000 2.325 234 C HA 0.529 5.263 4.460 0.219 -0.142 0.370 234 C C -0.307 174.772 174.990 0.149 0.000 1.217 234 C CA -0.526 58.601 59.018 0.183 0.000 2.254 234 C CB 2.154 29.843 27.740 -0.085 0.000 2.282 234 C HN -0.183 8.250 8.230 0.339 0.000 0.564 235 L N 0.530 121.809 121.223 0.092 0.000 2.499 235 L HA -0.160 4.242 4.340 0.103 0.000 0.281 235 L C 0.764 177.745 176.870 0.185 0.000 1.234 235 L CA 1.253 56.157 54.840 0.107 0.000 0.839 235 L CB 1.198 43.298 42.059 0.067 0.000 1.104 235 L HN -0.075 8.188 8.230 0.055 0.000 0.500 236 D N 0.912 121.409 120.400 0.160 0.000 2.228 236 D HA -0.261 4.498 4.640 0.198 0.000 0.203 236 D C -0.273 176.161 176.300 0.224 0.000 0.988 236 D CA 2.865 56.969 54.000 0.174 0.000 0.864 236 D CB 0.330 41.183 40.800 0.088 0.000 0.928 236 D HN 0.385 8.824 8.370 0.115 0.000 0.469 237 E N -6.560 113.742 120.200 0.169 0.000 3.575 237 E HA 0.084 4.559 4.350 0.208 0.000 0.201 237 E C -1.416 175.233 176.600 0.081 0.000 0.999 237 E CA -0.989 55.496 56.400 0.143 0.000 1.315 237 E CB -0.240 29.510 29.700 0.083 0.000 1.146 237 E HN -0.305 8.093 8.360 0.128 0.038 0.453 238 A N 1.002 123.849 122.820 0.046 0.000 2.274 238 A HA 0.202 4.504 4.320 -0.029 0.000 0.297 238 A C -1.738 175.759 177.584 -0.145 0.000 1.191 238 A CA -0.786 51.215 52.037 -0.059 0.000 0.889 238 A CB 2.074 21.027 19.000 -0.078 0.000 1.294 238 A HN -0.301 7.835 8.150 0.108 0.079 0.506 239 R N -1.200 119.188 120.500 -0.187 0.000 2.628 239 R HA 0.264 4.471 4.340 -0.222 0.000 0.288 239 R C -1.483 174.585 176.300 -0.388 0.000 0.980 239 R CA -0.857 55.089 56.100 -0.256 0.000 0.891 239 R CB 2.303 32.465 30.300 -0.232 0.000 1.188 239 R HN 0.355 8.530 8.270 -0.159 0.000 0.450 240 H N 3.605 122.368 119.070 -0.512 0.000 2.581 240 H HA 0.276 4.280 4.556 -0.921 0.000 0.308 240 H C -1.631 173.333 175.328 -0.608 0.000 1.040 240 H CA -1.293 54.358 56.048 -0.662 0.000 1.231 240 H CB 0.352 29.803 29.762 -0.518 0.000 1.396 240 H HN 0.311 8.269 8.280 -0.536 0.000 0.467 241 G N 2.701 110.946 108.800 -0.926 0.000 3.342 241 G HA2 0.103 3.752 3.960 -0.518 0.000 0.252 241 G HA3 0.103 3.794 3.960 -0.448 0.000 0.252 241 G C -1.481 173.175 174.900 -0.406 0.000 1.011 241 G CA -0.446 44.297 45.100 -0.594 0.000 0.869 241 G HN 0.261 7.619 8.290 -1.554 0.000 0.514 242 F N -1.344 118.548 119.950 -0.098 0.000 2.412 242 F HA 0.008 4.500 4.527 -0.058 0.000 0.348 242 F C 0.011 175.776 175.800 -0.058 0.000 1.102 242 F CA -2.314 55.641 58.000 -0.075 0.000 1.196 242 F CB 0.135 39.083 39.000 -0.086 0.000 1.144 242 F HN -0.660 6.864 8.300 -1.293 0.000 0.541 243 E N 1.579 121.851 120.200 0.120 0.000 2.280 243 E HA 0.129 4.505 4.350 0.042 0.000 0.261 243 E C -0.268 176.358 176.600 0.042 0.000 1.088 243 E CA -1.024 55.407 56.400 0.052 0.000 0.915 243 E CB 2.154 31.866 29.700 0.020 0.000 1.141 243 E HN 0.039 8.479 8.360 0.133 0.000 0.433 244 T N 2.654 117.223 114.554 0.024 0.000 2.833 244 T HA -0.278 4.094 4.350 0.036 0.000 0.254 244 T C 0.100 174.783 174.700 -0.028 0.000 0.972 244 T CA 2.086 64.195 62.100 0.015 0.000 1.246 244 T CB -1.293 67.584 68.868 0.014 0.000 0.949 244 T HN 0.283 8.536 8.240 0.022 0.000 0.567 245 G N 5.150 113.917 108.800 -0.055 0.000 2.145 245 G HA2 -0.324 3.551 3.960 -0.142 0.000 0.145 245 G HA3 -0.324 3.631 3.960 -0.142 -0.079 0.145 245 G C -1.167 173.550 174.900 -0.304 0.000 1.017 245 G CA -0.353 44.656 45.100 -0.152 0.000 0.682 245 G HN -0.213 8.065 8.290 -0.020 0.000 0.504 246 D N -0.151 120.125 120.400 -0.207 0.000 2.398 246 D HA 0.071 4.525 4.640 -0.311 0.000 0.247 246 D C -1.746 174.331 176.300 -0.371 0.000 1.227 246 D CA -0.266 53.589 54.000 -0.243 0.000 0.980 246 D CB 1.864 42.666 40.800 0.003 0.000 1.106 246 D HN -0.408 7.910 8.370 -0.087 0.000 0.493 247 F N -1.447 118.480 119.950 -0.038 0.000 2.404 247 F HA 0.885 5.664 4.527 -0.058 -0.287 0.354 247 F C -0.283 175.429 175.800 -0.148 0.000 1.122 247 F CA -1.756 56.204 58.000 -0.067 0.000 1.080 247 F CB 1.537 40.517 39.000 -0.034 0.000 1.131 247 F HN 0.097 8.396 8.300 -0.002 0.000 0.471 248 V N -0.294 119.633 119.914 0.021 0.000 2.735 248 V HA 1.099 5.339 4.120 -0.158 -0.215 0.310 248 V C -1.489 174.615 176.094 0.017 0.000 1.061 248 V CA -3.079 59.157 62.300 -0.106 0.000 0.913 248 V CB 3.496 35.154 31.823 -0.274 0.000 1.005 248 V HN 0.347 8.590 8.190 0.088 0.000 0.428 249 S N 1.761 117.491 115.700 0.051 0.000 2.689 249 S HA 0.409 4.905 4.470 0.043 0.000 0.306 249 S C -1.011 173.778 174.600 0.314 0.000 1.104 249 S CA -2.156 56.107 58.200 0.106 0.000 0.973 249 S CB 2.721 65.952 63.200 0.052 0.000 1.121 249 S HN 0.230 8.549 8.310 0.015 0.000 0.523 250 F N -0.912 119.016 119.950 -0.037 0.000 2.397 250 F HA 0.583 5.231 4.527 0.002 -0.121 0.331 250 F C 0.925 176.722 175.800 -0.006 0.000 1.090 250 F CA -0.796 57.194 58.000 -0.017 0.000 1.065 250 F CB 2.096 41.076 39.000 -0.033 0.000 1.184 250 F HN 0.424 8.858 8.300 0.224 0.000 0.499 251 S N 1.750 117.510 115.700 0.100 0.000 2.696 251 S HA 0.066 4.577 4.470 0.068 0.000 0.172 251 S C -0.902 173.721 174.600 0.039 0.000 0.767 251 S CA 1.229 59.462 58.200 0.055 0.000 0.856 251 S CB 1.419 64.634 63.200 0.024 0.000 0.782 251 S HN 0.057 8.364 8.310 -0.005 0.000 0.582 252 E N 1.319 121.520 120.200 0.002 0.000 2.256 252 E HA 0.062 4.418 4.350 0.010 0.000 0.243 252 E C -2.182 174.400 176.600 -0.031 0.000 0.925 252 E CA -1.000 55.397 56.400 -0.004 0.000 0.748 252 E CB -0.067 29.630 29.700 -0.006 0.000 1.206 252 E HN 0.002 8.354 8.360 -0.014 0.000 0.428 253 V N 4.194 124.095 119.914 -0.022 0.000 2.555 253 V HA 0.315 4.488 4.120 -0.106 -0.116 0.302 253 V C -0.458 175.576 176.094 -0.101 0.000 1.038 253 V CA -2.287 59.974 62.300 -0.066 0.000 0.887 253 V CB 2.106 33.932 31.823 0.005 0.000 0.991 253 V HN 0.061 8.264 8.190 0.021 0.000 0.434 254 Q N 6.046 125.699 119.800 -0.246 0.000 2.331 254 Q HA 0.227 4.498 4.340 -0.115 0.000 0.257 254 Q C -0.197 175.664 176.000 -0.232 0.000 0.957 254 Q CA -0.659 55.020 55.803 -0.207 0.000 0.923 254 Q CB 0.871 29.483 28.738 -0.209 0.000 1.212 254 Q HN 0.975 8.906 8.270 -0.399 0.099 0.443 255 G N 2.977 111.719 108.800 -0.097 0.000 3.922 255 G HA2 -0.418 3.659 3.960 -0.071 0.000 0.208 255 G HA3 -0.418 3.531 3.960 -0.019 0.000 0.208 255 G C -0.254 174.668 174.900 0.037 0.000 1.491 255 G CA 0.455 45.531 45.100 -0.041 0.000 1.017 255 G HN 0.385 8.638 8.290 -0.061 0.000 0.603 256 M N 4.645 124.297 119.600 0.088 0.000 3.709 256 M HA 0.105 4.685 4.480 0.167 0.000 0.202 256 M C 0.018 176.434 176.300 0.194 0.000 1.360 256 M CA -0.949 54.474 55.300 0.204 0.000 1.600 256 M CB -1.612 31.233 32.600 0.409 0.000 1.061 256 M HN -0.333 7.912 8.290 0.015 0.053 0.575 257 I N -2.102 118.524 120.570 0.093 0.000 2.584 257 I HA -0.183 4.064 4.170 0.128 0.000 0.255 257 I C 1.074 177.180 176.117 -0.018 0.000 1.145 257 I CA 2.260 63.601 61.300 0.067 0.000 1.462 257 I CB -0.005 38.017 38.000 0.036 0.000 1.102 257 I HN -0.188 7.986 8.210 0.070 0.078 0.433 258 Q N -0.289 119.480 119.800 -0.051 0.000 2.268 258 Q HA -0.342 3.976 4.340 -0.037 0.000 0.213 258 Q C 1.472 177.254 176.000 -0.365 0.000 0.995 258 Q CA 3.403 59.134 55.803 -0.120 0.000 0.901 258 Q CB -0.497 28.265 28.738 0.041 0.000 0.921 258 Q HN 0.180 8.456 8.270 0.010 0.000 0.421 259 L N -3.806 117.061 121.223 -0.594 0.000 2.095 259 L HA -0.203 3.626 4.340 -0.851 0.000 0.204 259 L C 1.814 178.448 176.870 -0.393 0.000 1.080 259 L CA 2.181 56.538 54.840 -0.805 0.000 0.759 259 L CB -0.970 40.178 42.059 -1.518 0.000 0.914 259 L HN -0.428 7.486 8.230 -0.480 0.029 0.439 260 N N -0.869 117.764 118.700 -0.113 0.000 2.205 260 N HA -0.295 4.512 4.740 0.113 0.000 0.186 260 N C 1.291 176.790 175.510 -0.018 0.000 1.015 260 N CA 2.407 55.487 53.050 0.052 0.000 0.862 260 N CB 0.190 38.760 38.487 0.137 0.000 0.986 260 N HN -0.248 8.028 8.380 -0.037 0.083 0.429 261 G N -1.407 107.363 108.800 -0.051 0.000 3.562 261 G HA2 0.116 4.061 3.960 -0.026 0.000 0.279 261 G HA3 0.116 4.064 3.960 -0.021 0.000 0.279 261 G C -1.171 173.696 174.900 -0.056 0.000 1.314 261 G CA -0.422 44.656 45.100 -0.038 0.000 1.189 261 G HN -0.366 7.863 8.290 -0.072 0.018 0.562 262 C N -1.641 117.607 119.300 -0.085 0.000 3.321 262 C HA 0.052 4.481 4.460 -0.052 0.000 0.329 262 C C -1.500 173.436 174.990 -0.090 0.000 1.394 262 C CA -1.238 57.730 59.018 -0.083 0.000 1.291 262 C CB 1.998 29.677 27.740 -0.102 0.000 1.606 262 C HN -0.571 7.502 8.230 -0.095 0.100 0.463 263 Q N 1.659 121.415 119.800 -0.072 0.000 2.614 263 Q HA 0.034 4.328 4.340 -0.076 0.000 0.244 263 Q C -1.426 174.521 176.000 -0.088 0.000 1.097 263 Q CA -0.091 55.664 55.803 -0.079 0.000 0.986 263 Q CB -0.073 28.617 28.738 -0.081 0.000 1.308 263 Q HN 0.140 8.376 8.270 -0.056 0.000 0.546 264 P HA -0.064 4.422 4.420 -0.047 -0.094 0.273 264 P C -1.018 176.305 177.300 0.039 0.000 1.250 264 P CA -0.193 62.889 63.100 -0.031 0.000 0.793 264 P CB 0.948 32.643 31.700 -0.009 0.000 1.011 265 M N -4.940 114.720 119.600 0.101 0.000 2.788 265 M HA 0.419 5.010 4.480 0.184 0.000 0.291 265 M C -1.935 174.480 176.300 0.192 0.000 1.213 265 M CA -1.413 53.973 55.300 0.143 0.000 0.768 265 M CB 2.925 35.544 32.600 0.032 0.000 1.766 265 M HN 0.331 8.664 8.290 0.071 0.000 0.460 266 E N -0.321 119.934 120.200 0.092 0.000 2.231 266 E HA 0.984 5.495 4.350 -0.160 -0.257 0.277 266 E C 0.075 176.671 176.600 -0.008 0.000 0.999 266 E CA -1.195 55.179 56.400 -0.042 0.000 0.827 266 E CB 2.230 31.887 29.700 -0.072 0.000 1.101 266 E HN -0.185 8.232 8.360 0.095 0.000 0.393 267 I N -1.231 119.325 120.570 -0.023 0.000 3.076 267 I HA 0.663 4.999 4.170 0.105 -0.103 0.313 267 I C -1.446 174.720 176.117 0.081 0.000 1.053 267 I CA -2.211 59.133 61.300 0.075 0.000 1.048 267 I CB 3.121 41.194 38.000 0.122 0.000 1.264 267 I HN -0.002 8.151 8.210 -0.095 0.000 0.498 268 K N 1.043 121.537 120.400 0.157 0.000 2.535 268 K HA 0.343 4.715 4.320 0.087 0.000 0.250 268 K C -2.259 174.463 176.600 0.204 0.000 0.948 268 K CA -1.235 55.128 56.287 0.126 0.000 0.796 268 K CB 3.872 36.418 32.500 0.077 0.000 1.216 268 K HN 0.192 8.590 8.250 0.247 0.000 0.432 269 V N 3.626 123.633 119.914 0.155 0.000 2.364 269 V HA 0.164 4.445 4.120 0.268 0.000 0.272 269 V C -1.254 174.908 176.094 0.114 0.000 1.036 269 V CA -1.169 61.229 62.300 0.164 0.000 0.880 269 V CB -0.676 31.206 31.823 0.099 0.000 0.991 269 V HN 0.406 8.660 8.190 0.108 0.000 0.460 270 L N 4.636 125.938 121.223 0.132 0.000 2.354 270 L HA 0.153 4.528 4.340 0.057 0.000 0.212 270 L C 0.408 177.312 176.870 0.057 0.000 1.091 270 L CA 0.837 55.724 54.840 0.078 0.000 0.828 270 L CB 0.726 42.827 42.059 0.069 0.000 0.973 270 L HN 0.050 8.309 8.230 0.206 0.095 0.461 271 G N -3.603 105.235 108.800 0.063 0.000 2.619 271 G HA2 0.295 4.275 3.960 0.033 0.000 0.305 271 G HA3 0.295 4.263 3.960 0.014 0.000 0.305 271 G C -2.897 171.973 174.900 -0.051 0.000 1.330 271 G CA -0.106 45.007 45.100 0.022 0.000 0.789 271 G HN -0.533 7.736 8.290 0.100 0.081 0.487 272 P HA -0.083 3.955 4.420 -0.637 0.000 0.217 272 P C -1.601 175.446 177.300 -0.422 0.000 1.150 272 P CA 1.193 64.089 63.100 -0.341 0.000 0.832 272 P CB 0.894 32.572 31.700 -0.038 0.000 0.787 273 Y N -6.147 114.006 120.300 -0.245 0.000 2.527 273 Y HA 0.158 4.613 4.550 -0.159 0.000 0.247 273 Y C -1.453 174.507 175.900 0.099 0.000 1.138 273 Y CA -0.726 57.315 58.100 -0.099 0.000 1.228 273 Y CB 0.918 39.349 38.460 -0.047 0.000 1.252 273 Y HN -0.467 7.885 8.280 0.148 0.017 0.531 274 T N -1.001 113.691 114.554 0.231 0.000 2.888 274 T HA 0.545 5.077 4.350 0.304 0.000 0.284 274 T C -1.056 173.904 174.700 0.434 0.000 1.017 274 T CA -1.852 60.415 62.100 0.279 0.000 1.022 274 T CB 1.601 70.544 68.868 0.126 0.000 1.013 274 T HN -0.667 7.530 8.240 0.130 0.121 0.465 275 F N -1.700 118.260 119.950 0.016 0.000 2.829 275 F HA 0.412 5.082 4.527 0.022 -0.130 0.319 275 F C -3.602 172.214 175.800 0.026 0.000 1.153 275 F CA -0.899 57.117 58.000 0.027 0.000 0.912 275 F CB 1.577 40.611 39.000 0.057 0.000 1.292 275 F HN 0.267 8.599 8.300 0.053 0.000 0.447 276 S N -0.529 115.165 115.700 -0.011 0.000 2.726 276 S HA 1.026 5.475 4.470 -0.247 -0.128 0.308 276 S C -1.239 173.349 174.600 -0.019 0.000 1.115 276 S CA -2.850 55.286 58.200 -0.105 0.000 0.965 276 S CB 2.549 65.731 63.200 -0.030 0.000 1.145 276 S HN 0.769 9.049 8.310 0.168 0.130 0.532 277 I N -4.909 115.645 120.570 -0.026 0.000 3.322 277 I HA 0.711 4.923 4.170 0.070 0.000 0.313 277 I C -0.294 175.849 176.117 0.044 0.000 1.129 277 I CA -1.942 59.380 61.300 0.037 0.000 0.963 277 I CB 2.584 40.616 38.000 0.054 0.000 1.273 277 I HN -0.064 8.115 8.210 -0.052 0.000 0.473 278 C N -0.296 119.042 119.300 0.064 0.000 2.912 278 C HA -0.166 4.328 4.460 0.056 0.000 0.285 278 C C -0.144 174.905 174.990 0.098 0.000 1.422 278 C CA 2.024 61.090 59.018 0.081 0.000 2.039 278 C CB 0.922 28.729 27.740 0.112 0.000 2.177 278 C HN 0.328 8.594 8.230 0.061 0.000 0.703 279 D N -0.253 120.192 120.400 0.076 0.000 2.531 279 D HA -0.299 4.340 4.640 -0.001 0.000 0.239 279 D C -0.362 175.986 176.300 0.080 0.000 1.144 279 D CA 2.124 56.127 54.000 0.005 0.000 0.869 279 D CB 0.250 40.979 40.800 -0.118 0.000 1.160 279 D HN 0.084 8.492 8.370 0.063 0.000 0.484 280 T N 5.135 119.736 114.554 0.078 0.000 2.999 280 T HA 0.096 4.723 4.350 0.461 0.000 0.247 280 T C 1.523 176.271 174.700 0.080 0.000 1.012 280 T CA 0.985 63.200 62.100 0.192 0.000 1.048 280 T CB 0.458 69.416 68.868 0.149 0.000 1.020 280 T HN -0.018 8.240 8.240 0.031 0.000 0.478 281 S N 2.878 118.571 115.700 -0.011 0.000 2.400 281 S HA -0.345 4.130 4.470 0.008 0.000 0.232 281 S C 0.371 174.915 174.600 -0.093 0.000 1.025 281 S CA 3.658 61.839 58.200 -0.032 0.000 0.993 281 S CB -0.157 63.019 63.200 -0.040 0.000 0.808 281 S HN -0.321 7.979 8.310 -0.018 0.000 0.478 282 N N -2.204 116.350 118.700 -0.243 0.000 2.270 282 N HA -0.173 4.431 4.740 -0.226 0.000 0.181 282 N C 0.133 175.431 175.510 -0.355 0.000 1.016 282 N CA 1.404 54.230 53.050 -0.373 0.000 0.870 282 N CB 0.302 38.428 38.487 -0.602 0.000 0.979 282 N HN 0.088 8.279 8.380 -0.273 0.026 0.431 283 F N -2.345 117.604 119.950 -0.001 0.000 2.251 283 F HA 0.142 4.669 4.527 -0.001 0.000 0.302 283 F C -0.436 175.379 175.800 0.025 0.000 1.143 283 F CA -0.629 57.374 58.000 0.006 0.000 1.104 283 F CB 1.076 40.075 39.000 -0.001 0.000 1.516 283 F HN -0.747 7.251 8.300 -0.281 0.133 0.511 284 S N -0.527 115.336 115.700 0.272 0.000 2.640 284 S HA -0.088 4.454 4.470 0.121 0.000 0.262 284 S C -1.189 173.510 174.600 0.165 0.000 1.232 284 S CA 0.514 58.810 58.200 0.161 0.000 0.988 284 S CB 1.004 64.277 63.200 0.120 0.000 1.034 284 S HN 0.081 8.584 8.310 0.321 0.000 0.569 285 D N 0.007 120.480 120.400 0.122 0.000 2.210 285 D HA 0.046 4.780 4.640 0.157 0.000 0.249 285 D C -1.215 175.174 176.300 0.148 0.000 1.078 285 D CA -0.476 53.603 54.000 0.132 0.000 0.875 285 D CB 1.593 42.446 40.800 0.088 0.000 1.175 285 D HN 0.079 8.504 8.370 0.092 0.000 0.440 286 Y N 4.000 124.341 120.300 0.069 0.000 2.425 286 Y HA -0.157 4.504 4.550 0.063 -0.073 0.331 286 Y C -1.230 174.688 175.900 0.029 0.000 1.157 286 Y CA 1.546 59.678 58.100 0.054 0.000 1.372 286 Y CB 0.969 39.460 38.460 0.051 0.000 1.253 286 Y HN 0.167 8.627 8.280 0.299 0.000 0.536 287 I N 6.044 126.290 120.570 -0.540 0.000 3.632 287 I HA 0.109 4.229 4.170 -0.084 0.000 0.246 287 I C -0.616 175.242 176.117 -0.432 0.000 1.125 287 I CA 0.880 61.991 61.300 -0.314 0.000 1.519 287 I CB 2.049 39.925 38.000 -0.206 0.000 1.555 287 I HN 0.694 8.365 8.210 -0.899 0.000 0.452 288 R N -2.249 117.862 120.500 -0.649 0.000 2.766 288 R HA 0.197 4.442 4.340 -0.159 0.000 0.270 288 R C -1.819 174.269 176.300 -0.354 0.000 1.035 288 R CA -1.207 54.680 56.100 -0.354 0.000 0.911 288 R CB 4.347 34.568 30.300 -0.132 0.000 1.243 288 R HN -0.619 7.241 8.270 -0.684 0.000 0.460 289 G N -2.714 106.044 108.800 -0.069 0.000 2.880 289 G HA2 -0.307 3.738 3.960 -0.067 0.000 0.686 289 G HA3 -0.307 3.664 3.960 0.018 0.000 0.686 289 G C -1.809 173.112 174.900 0.034 0.000 1.505 289 G CA 0.039 45.125 45.100 -0.024 0.000 1.057 289 G HN 0.184 8.480 8.290 0.010 0.000 0.599 290 G N -0.915 107.898 108.800 0.021 0.000 2.404 290 G HA2 -0.158 3.799 3.960 -0.006 0.000 0.230 290 G HA3 -0.158 3.710 3.960 -0.126 0.017 0.230 290 G C -2.638 172.206 174.900 -0.094 0.000 1.516 290 G CA -0.640 44.423 45.100 -0.061 0.000 1.026 290 G HN -0.236 8.059 8.290 0.009 0.000 0.660 291 I N 3.521 124.026 120.570 -0.108 0.000 2.433 291 I HA 0.147 4.303 4.170 -0.023 0.000 0.292 291 I C -1.716 174.375 176.117 -0.042 0.000 1.001 291 I CA -1.423 59.850 61.300 -0.044 0.000 1.119 291 I CB 2.996 40.997 38.000 0.002 0.000 1.289 291 I HN -0.072 8.069 8.210 -0.115 0.000 0.438 292 V N 7.164 127.089 119.914 0.018 0.000 2.383 292 V HA 0.556 4.894 4.120 0.052 -0.187 0.275 292 V C -1.800 174.347 176.094 0.088 0.000 1.036 292 V CA -2.268 60.064 62.300 0.053 0.000 0.889 292 V CB 1.510 33.394 31.823 0.101 0.000 0.985 292 V HN 0.323 8.540 8.190 0.045 0.000 0.459 293 S N 8.262 123.983 115.700 0.034 0.000 2.599 293 S HA 0.370 4.957 4.470 0.195 0.000 0.287 293 S C -2.261 172.330 174.600 -0.016 0.000 1.105 293 S CA -0.771 57.474 58.200 0.075 0.000 0.899 293 S CB 3.596 66.844 63.200 0.081 0.000 1.100 293 S HN -0.062 8.266 8.310 0.029 0.000 0.482 294 Q N 4.077 123.930 119.800 0.088 0.000 2.322 294 Q HA 0.294 4.832 4.340 -0.043 -0.224 0.256 294 Q C 0.152 176.198 176.000 0.077 0.000 0.960 294 Q CA -1.686 54.158 55.803 0.069 0.000 0.934 294 Q CB 0.751 29.617 28.738 0.214 0.000 1.200 294 Q HN -0.282 8.109 8.270 0.201 0.000 0.435 295 V N 3.746 123.698 119.914 0.063 0.000 2.509 295 V HA -0.141 3.998 4.120 0.032 0.000 0.297 295 V C -0.745 175.379 176.094 0.050 0.000 1.014 295 V CA 0.157 62.482 62.300 0.041 0.000 1.127 295 V CB 0.082 31.906 31.823 0.001 0.000 0.925 295 V HN -0.109 8.120 8.190 0.065 0.000 0.480 296 K N 5.349 125.773 120.400 0.040 0.000 2.214 296 K HA 0.019 4.372 4.320 0.055 0.000 0.201 296 K C -0.584 176.030 176.600 0.024 0.000 1.049 296 K CA 0.214 56.527 56.287 0.042 0.000 0.978 296 K CB 0.815 33.343 32.500 0.047 0.000 0.842 296 K HN 0.159 8.429 8.250 0.034 0.000 0.474 297 V N 0.075 119.996 119.914 0.011 0.000 3.553 297 V HA -0.201 3.915 4.120 -0.007 0.000 0.508 297 V C -2.426 173.673 176.094 0.009 0.000 0.682 297 V CA -0.166 62.133 62.300 -0.002 0.000 2.060 297 V CB -0.606 31.204 31.823 -0.022 0.000 2.485 297 V HN -0.127 8.071 8.190 0.013 0.000 0.510 298 P HA 0.092 4.526 4.420 0.023 0.000 0.267 298 P C -1.405 175.897 177.300 0.004 0.000 1.328 298 P CA -0.107 62.998 63.100 0.009 0.000 0.990 298 P CB -0.164 31.535 31.700 -0.002 0.000 1.168 299 K N 4.163 124.573 120.400 0.017 0.000 2.334 299 K HA -0.087 4.235 4.320 0.004 0.000 0.195 299 K C -0.352 176.257 176.600 0.014 0.000 1.045 299 K CA -0.431 55.864 56.287 0.014 0.000 1.004 299 K CB 0.621 33.136 32.500 0.024 0.000 0.837 299 K HN 0.115 8.384 8.250 0.031 0.000 0.510 300 K N -1.996 118.419 120.400 0.023 0.000 3.192 300 K HA -0.288 4.038 4.320 0.011 0.000 0.278 300 K C -1.577 175.051 176.600 0.046 0.000 1.164 300 K CA 0.475 56.766 56.287 0.007 0.000 0.816 300 K CB -1.305 31.166 32.500 -0.049 0.000 1.256 300 K HN 0.060 8.333 8.250 0.038 0.000 0.497 301 I N -0.499 120.117 120.570 0.077 0.000 2.331 301 I HA -0.026 4.181 4.170 0.062 0.000 0.292 301 I C -0.858 175.328 176.117 0.116 0.000 0.998 301 I CA 0.006 61.352 61.300 0.077 0.000 1.267 301 I CB 0.432 38.465 38.000 0.054 0.000 1.386 301 I HN -0.346 7.890 8.210 0.078 0.021 0.476 302 S N 6.570 122.338 115.700 0.113 0.000 3.066 302 S HA -0.210 4.319 4.470 0.099 0.000 0.845 302 S C -1.448 173.278 174.600 0.210 0.000 0.957 302 S CA 0.477 58.747 58.200 0.115 0.000 1.344 302 S CB 0.295 63.531 63.200 0.060 0.000 0.987 302 S HN 0.280 8.645 8.310 0.090 0.000 0.359 303 F N 3.513 123.464 119.950 0.002 0.000 2.656 303 F HA 0.238 4.767 4.527 0.002 0.000 0.363 303 F C -1.636 174.165 175.800 0.001 0.000 1.313 303 F CA 0.274 58.275 58.000 0.002 0.000 1.089 303 F CB 0.585 39.586 39.000 0.001 0.000 1.247 303 F HN 0.295 8.708 8.300 0.189 0.000 0.509 304 K N -0.310 120.112 120.400 0.037 0.000 2.834 304 K HA 0.269 4.595 4.320 0.011 0.000 0.226 304 K C -0.564 176.022 176.600 -0.024 0.000 1.764 304 K CA 0.777 57.075 56.287 0.017 0.000 1.093 304 K CB 0.882 33.413 32.500 0.053 0.000 2.090 304 K HN -0.264 8.002 8.250 0.027 0.000 0.450 305 S N -0.697 114.997 115.700 -0.009 0.000 3.025 305 S HA 0.125 4.575 4.470 -0.033 0.000 0.251 305 S C -1.415 173.178 174.600 -0.012 0.000 0.954 305 S CA -0.014 58.175 58.200 -0.017 0.000 1.092 305 S CB 0.950 64.145 63.200 -0.008 0.000 1.079 305 S HN -0.219 8.097 8.310 0.009 0.000 0.543 306 L N -0.608 120.609 121.223 -0.010 0.000 3.550 306 L HA -0.254 4.088 4.340 0.004 0.000 0.523 306 L C -1.929 174.946 176.870 0.008 0.000 1.312 306 L CA 0.192 55.031 54.840 -0.001 0.000 0.864 306 L CB -0.982 41.071 42.059 -0.010 0.000 1.592 306 L HN -0.024 8.197 8.230 -0.014 0.000 0.859 307 P HA -0.076 4.351 4.420 0.013 0.000 0.217 307 P C -0.742 176.570 177.300 0.019 0.000 1.154 307 P CA 0.911 64.022 63.100 0.018 0.000 0.841 307 P CB 0.743 32.458 31.700 0.024 0.000 0.790 308 A N -0.786 122.049 122.820 0.026 0.000 2.260 308 A HA 0.197 4.529 4.320 0.021 0.000 0.312 308 A C -0.904 176.694 177.584 0.024 0.000 1.321 308 A CA -0.620 51.432 52.037 0.025 0.000 0.928 308 A CB 0.856 19.874 19.000 0.030 0.000 1.158 308 A HN -0.344 7.826 8.150 0.033 0.000 0.542 309 S N 2.846 118.557 115.700 0.019 0.000 2.614 309 S HA 0.145 4.627 4.470 0.021 0.000 0.275 309 S C -0.891 173.719 174.600 0.016 0.000 1.161 309 S CA -0.122 58.088 58.200 0.017 0.000 0.969 309 S CB 1.444 64.652 63.200 0.013 0.000 1.059 309 S HN 0.255 8.575 8.310 0.017 0.000 0.482 310 L N 2.206 123.440 121.223 0.018 0.000 0.598 310 L HA -0.218 4.134 4.340 0.020 0.000 0.356 310 L C -1.391 175.489 176.870 0.017 0.000 1.008 310 L CA 0.287 55.138 54.840 0.018 0.000 1.223 310 L CB 0.445 42.512 42.059 0.014 0.000 0.045 310 L HN 0.121 8.363 8.230 0.021 0.000 0.093 311 V N 1.850 121.774 119.914 0.016 0.000 2.673 311 V HA -0.003 4.127 4.120 0.015 0.000 0.303 311 V C -0.072 176.030 176.094 0.012 0.000 1.046 311 V CA 0.894 63.203 62.300 0.015 0.000 1.126 311 V CB 0.047 31.878 31.823 0.014 0.000 0.934 311 V HN -0.183 8.016 8.190 0.016 0.000 0.487 312 E N 0.000 120.207 120.200 0.012 0.000 2.725 312 E HA 0.000 4.356 4.350 0.009 0.000 0.291 312 E CA 0.000 56.406 56.400 0.010 0.000 0.976 312 E CB 0.000 29.706 29.700 0.010 0.000 0.812 312 E HN 0.000 8.367 8.360 0.012 0.000 0.440