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 1d0j_1_G DATA FIRST_RESID 232 DATA SEQUENCE AAQEE 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 232 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 232 A C 0.000 177.584 177.584 -0.000 0.000 1.274 232 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 232 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 233 A N 2.829 125.649 122.820 -0.000 0.000 2.322 233 A HA 0.610 4.930 4.320 -0.000 0.000 0.327 233 A C 0.316 177.900 177.584 -0.000 0.000 1.394 233 A CA -0.386 51.651 52.037 -0.000 0.000 0.921 233 A CB -0.087 18.913 19.000 -0.000 0.000 1.153 233 A HN 0.872 9.022 8.150 -0.000 0.000 0.523 234 Q N 1.359 121.159 119.800 -0.000 0.000 2.427 234 Q HA 0.011 4.351 4.340 -0.000 0.000 0.310 234 Q C 0.454 176.454 176.000 -0.000 0.000 1.167 234 Q CA 0.819 56.622 55.803 -0.000 0.000 0.991 234 Q CB 0.516 29.254 28.738 -0.000 0.000 1.287 234 Q HN 0.863 9.133 8.270 -0.000 0.000 0.443 235 E N -0.286 119.914 120.200 -0.000 0.000 2.349 235 E HA 0.413 4.763 4.350 -0.000 0.000 0.265 235 E C -0.259 176.341 176.600 -0.000 0.000 1.064 235 E CA -0.286 56.114 56.400 -0.000 0.000 0.886 235 E CB 0.658 30.358 29.700 -0.000 0.000 1.036 235 E HN 0.591 8.951 8.360 -0.000 0.000 0.413 236 E N 0.000 120.200 120.200 -0.000 0.000 0.000 236 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 236 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 236 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 236 E HN 0.000 8.360 8.360 -0.000 0.000 0.000