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 3c3o_1_B DATA FIRST_RESID 210 DATA SEQUENCE DEEALKQLAE WVS 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 210 D HA 0.000 nan 4.640 nan 0.000 0.175 210 D C 0.000 176.296 176.300 -0.006 0.000 2.045 210 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 210 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 211 E N 1.171 121.369 120.200 -0.003 0.000 2.382 211 E HA -0.048 4.302 4.350 -0.001 0.000 0.190 211 E C 1.147 177.747 176.600 -0.000 0.000 1.125 211 E CA 0.325 56.724 56.400 -0.002 0.000 0.929 211 E CB 0.360 30.061 29.700 0.001 0.000 1.053 211 E HN 0.465 nan 8.360 nan 0.000 0.475 212 E N -0.076 120.122 120.200 -0.003 0.000 2.024 212 E HA -0.048 4.302 4.350 -0.001 0.000 0.190 212 E C 1.834 178.432 176.600 -0.004 0.000 0.974 212 E CA 0.691 57.090 56.400 -0.002 0.000 0.810 212 E CB 0.015 29.713 29.700 -0.003 0.000 0.775 212 E HN 0.244 nan 8.360 nan 0.000 0.453 213 A N 1.334 124.148 122.820 -0.010 0.000 2.131 213 A HA -0.125 4.194 4.320 -0.001 0.000 0.220 213 A C 2.090 179.662 177.584 -0.020 0.000 1.158 213 A CA 0.746 52.772 52.037 -0.018 0.000 0.665 213 A CB -0.495 18.489 19.000 -0.027 0.000 0.795 213 A HN 0.296 nan 8.150 nan 0.000 0.460 214 L N -1.031 120.186 121.223 -0.011 0.000 2.072 214 L HA -0.159 4.181 4.340 -0.001 0.000 0.205 214 L C 2.434 179.310 176.870 0.009 0.000 1.079 214 L CA 1.695 56.532 54.840 -0.005 0.000 0.752 214 L CB -0.508 41.550 42.059 -0.001 0.000 0.906 214 L HN 0.440 nan 8.230 nan 0.000 0.436 215 K N -0.103 120.305 120.400 0.013 0.000 2.097 215 K HA -0.201 4.119 4.320 -0.001 0.000 0.205 215 K C 1.804 178.425 176.600 0.036 0.000 1.050 215 K CA 1.090 57.392 56.287 0.025 0.000 0.938 215 K CB -0.097 32.416 32.500 0.020 0.000 0.718 215 K HN 0.167 nan 8.250 nan 0.000 0.442 216 Q N 0.386 120.201 119.800 0.024 0.000 2.466 216 Q HA 0.100 4.440 4.340 -0.001 0.000 0.210 216 Q C 1.318 177.332 176.000 0.024 0.000 0.961 216 Q CA 0.404 56.225 55.803 0.029 0.000 0.953 216 Q CB 0.268 29.011 28.738 0.009 0.000 1.011 216 Q HN 0.279 nan 8.270 nan 0.000 0.516 217 L N -1.929 119.308 121.223 0.023 0.000 2.515 217 L HA 0.209 4.548 4.340 -0.001 0.000 0.202 217 L C 1.913 178.867 176.870 0.140 0.000 1.056 217 L CA 0.644 55.494 54.840 0.017 0.000 0.847 217 L CB -0.276 41.752 42.059 -0.051 0.000 1.131 217 L HN 0.222 nan 8.230 nan 0.000 0.484 218 A N 0.217 123.098 122.820 0.101 0.000 1.903 218 A HA -0.236 4.084 4.320 -0.001 0.000 0.219 218 A C 1.381 179.050 177.584 0.141 0.000 1.191 218 A CA 1.635 53.740 52.037 0.113 0.000 0.638 218 A CB -0.530 18.510 19.000 0.067 0.000 0.823 218 A HN 0.505 nan 8.150 nan 0.000 0.451 219 E N -2.273 118.005 120.200 0.131 0.000 2.354 219 E HA 0.123 4.472 4.350 -0.001 0.000 0.260 219 E C 0.308 177.025 176.600 0.195 0.000 1.405 219 E CA -0.198 56.275 56.400 0.121 0.000 1.728 219 E CB -0.126 29.621 29.700 0.079 0.000 1.471 219 E HN 0.883 nan 8.360 nan 0.000 0.441 220 W N -0.181 121.119 121.300 -0.000 0.000 3.231 220 W HA 0.106 4.766 4.660 -0.000 0.000 0.234 220 W C 1.107 177.626 176.519 -0.000 0.000 1.099 220 W CA 0.015 57.360 57.345 -0.000 0.000 1.467 220 W CB 0.159 29.619 29.460 -0.000 0.000 0.800 220 W HN -0.001 nan 8.180 nan 0.000 0.739 221 V N 1.183 121.054 119.914 -0.072 0.000 3.406 221 V HA 0.114 4.234 4.120 -0.001 0.000 0.263 221 V C 1.232 177.219 176.094 -0.178 0.000 1.172 221 V CA 1.198 63.304 62.300 -0.324 0.000 1.140 221 V CB -0.341 31.418 31.823 -0.107 0.000 0.784 221 V HN 0.116 nan 8.190 nan 0.000 0.467 222 S N 0.000 115.656 115.700 -0.073 0.000 0.000 222 S HA 0.000 4.470 4.470 -0.001 0.000 0.000 222 S CA 0.000 58.170 58.200 -0.051 0.000 0.000 222 S CB 0.000 63.198 63.200 -0.003 0.000 0.000 222 S HN 0.000 nan 8.310 nan 0.000 0.000