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_K 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 1.193 124.013 122.820 -0.000 0.000 2.371 233 A HA 0.732 5.052 4.320 -0.000 0.000 0.311 233 A C -0.161 177.423 177.584 -0.000 0.000 1.068 233 A CA -0.513 51.524 52.037 -0.000 0.000 0.744 233 A CB 0.842 19.842 19.000 -0.000 0.000 1.239 233 A HN 0.873 9.023 8.150 -0.000 0.000 0.435 234 Q N 0.789 120.589 119.800 -0.000 0.000 2.492 234 Q HA 0.214 4.554 4.340 -0.000 0.000 0.238 234 Q C 0.112 176.112 176.000 -0.000 0.000 1.045 234 Q CA 0.066 55.869 55.803 -0.000 0.000 0.934 234 Q CB 0.621 29.359 28.738 -0.000 0.000 1.276 234 Q HN 0.832 9.102 8.270 -0.000 0.000 0.521 235 E N -0.487 119.713 120.200 -0.000 0.000 2.343 235 E HA 0.424 4.774 4.350 -0.000 0.000 0.269 235 E C -0.394 176.206 176.600 -0.000 0.000 1.047 235 E CA -0.387 56.013 56.400 -0.000 0.000 0.874 235 E CB 0.745 30.445 29.700 -0.000 0.000 1.033 235 E HN 0.580 8.940 8.360 -0.000 0.000 0.409 236 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