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 2d3g_1_P DATA FIRST_RESID 257 DATA SEQUENCE LQEEEELQLA LALSQSEA 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 257 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 257 L C 0.000 176.870 176.870 -0.000 0.000 1.165 257 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 257 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 258 Q N 0.752 120.552 119.800 -0.000 0.000 2.084 258 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 258 Q C 1.356 177.356 176.000 -0.000 0.000 0.978 258 Q CA 2.467 58.270 55.803 -0.000 0.000 0.844 258 Q CB 0.320 29.058 28.738 -0.000 0.000 0.898 258 Q HN 0.689 8.959 8.270 -0.000 0.000 0.426 259 E N 0.237 120.437 120.200 -0.000 0.000 2.097 259 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 259 E C 1.878 178.478 176.600 -0.000 0.000 1.000 259 E CA 1.718 58.118 56.400 -0.000 0.000 0.804 259 E CB -0.023 29.677 29.700 -0.000 0.000 0.740 259 E HN 0.648 9.008 8.360 -0.000 0.000 0.454 260 E N 0.178 120.378 120.200 -0.000 0.000 2.106 260 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 260 E C 1.930 178.530 176.600 -0.000 0.000 0.984 260 E CA 1.083 57.483 56.400 -0.000 0.000 0.806 260 E CB -0.278 29.422 29.700 -0.000 0.000 0.750 260 E HN 0.317 8.677 8.360 -0.000 0.000 0.458 261 E N 1.073 121.273 120.200 -0.000 0.000 2.077 261 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 261 E C 2.113 178.713 176.600 -0.000 0.000 0.989 261 E CA 1.285 57.685 56.400 -0.000 0.000 0.800 261 E CB 0.053 29.753 29.700 -0.000 0.000 0.746 261 E HN 0.384 8.744 8.360 -0.000 0.000 0.452 262 E N 0.408 120.608 120.200 -0.000 0.000 2.072 262 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 262 E C 2.162 178.762 176.600 -0.000 0.000 0.985 262 E CA 0.542 56.942 56.400 -0.000 0.000 0.801 262 E CB -0.064 29.636 29.700 -0.000 0.000 0.750 262 E HN 0.114 8.473 8.360 -0.000 0.000 0.452 263 L N 1.639 122.862 121.223 -0.000 0.000 2.012 263 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 263 L C 2.174 179.044 176.870 -0.000 0.000 1.073 263 L CA 1.837 56.677 54.840 -0.000 0.000 0.748 263 L CB -0.423 41.636 42.059 -0.000 0.000 0.891 263 L HN 0.069 8.299 8.230 -0.000 0.000 0.431 264 Q N -1.122 118.678 119.800 -0.000 0.000 2.084 264 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 264 Q C 2.229 178.229 176.000 -0.000 0.000 0.978 264 Q CA 1.742 57.545 55.803 -0.000 0.000 0.844 264 Q CB -0.415 28.323 28.738 -0.000 0.000 0.898 264 Q HN 0.475 8.745 8.270 -0.000 0.000 0.426 265 L N 0.721 121.944 121.223 -0.000 0.000 2.012 265 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 265 L C 2.162 179.032 176.870 -0.000 0.000 1.073 265 L CA 2.175 57.015 54.840 -0.000 0.000 0.748 265 L CB -0.776 41.283 42.059 -0.000 0.000 0.891 265 L HN 0.120 8.350 8.230 -0.000 0.000 0.431 266 A N -0.776 122.044 122.820 -0.000 0.000 1.930 266 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 266 A C 2.255 179.839 177.584 -0.000 0.000 1.175 266 A CA 1.770 53.807 52.037 -0.000 0.000 0.627 266 A CB -0.822 18.178 19.000 -0.000 0.000 0.815 266 A HN 0.499 8.649 8.150 -0.000 0.000 0.443 267 L N -0.758 120.465 121.223 -0.000 0.000 2.046 267 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 267 L C 3.104 179.974 176.870 -0.000 0.000 1.077 267 L CA 1.165 56.005 54.840 -0.000 0.000 0.747 267 L CB -0.529 41.530 42.059 -0.000 0.000 0.896 267 L HN 0.436 8.666 8.230 -0.000 0.000 0.432 268 A N 0.032 122.852 122.820 -0.000 0.000 1.873 268 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 268 A C 2.254 179.838 177.584 -0.000 0.000 1.186 268 A CA 1.293 53.330 52.037 -0.000 0.000 0.616 268 A CB -0.728 18.272 19.000 -0.000 0.000 0.823 268 A HN 0.319 8.469 8.150 -0.000 0.000 0.442 269 L N -0.605 120.618 121.223 -0.000 0.000 2.013 269 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 269 L C 2.945 179.815 176.870 -0.000 0.000 1.073 269 L CA 1.775 56.615 54.840 -0.000 0.000 0.753 269 L CB -0.483 41.576 42.059 -0.000 0.000 0.890 269 L HN 0.492 8.722 8.230 -0.000 0.000 0.432 270 S N -1.035 114.665 115.700 -0.000 0.000 2.382 270 S HA -0.268 4.202 4.470 -0.000 0.000 0.228 270 S C 1.989 176.589 174.600 -0.000 0.000 1.027 270 S CA 1.614 59.814 58.200 -0.000 0.000 0.991 270 S CB -0.089 63.111 63.200 -0.000 0.000 0.823 270 S HN 0.425 8.735 8.310 -0.000 0.000 0.469 271 Q N 0.477 120.277 119.800 -0.000 0.000 2.079 271 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 271 Q C 2.296 178.296 176.000 -0.000 0.000 0.974 271 Q CA 1.823 57.626 55.803 -0.000 0.000 0.840 271 Q CB -0.266 28.471 28.738 -0.000 0.000 0.898 271 Q HN 0.774 9.044 8.270 -0.000 0.000 0.430 272 S N -0.338 115.362 115.700 -0.000 0.000 2.383 272 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 272 S C 1.475 176.075 174.600 -0.000 0.000 1.026 272 S CA 0.993 59.193 58.200 -0.000 0.000 0.981 272 S CB -0.249 62.951 63.200 -0.000 0.000 0.818 272 S HN 0.381 8.691 8.310 -0.000 0.000 0.472 273 E N 1.908 122.108 120.200 -0.000 0.000 1.987 273 E HA 0.136 4.486 4.350 -0.000 0.000 0.200 273 E C 1.315 177.915 176.600 -0.000 0.000 0.990 273 E CA 0.902 57.303 56.400 -0.000 0.000 0.859 273 E CB -0.297 29.403 29.700 -0.000 0.000 0.805 273 E HN 0.650 9.010 8.360 -0.000 0.000 0.499 274 A N 0.000 122.820 122.820 -0.000 0.000 0.000 274 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 274 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 274 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 274 A HN 0.000 8.150 8.150 -0.000 0.000 0.000