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_J DATA FIRST_RESID 231 DATA SEQUENCE GAAQEE 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 231 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 231 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 231 G C 0.000 174.900 174.900 -0.000 0.000 0.946 231 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 232 A N 0.495 123.315 122.820 -0.000 0.000 2.409 232 A HA 0.823 5.143 4.320 -0.000 0.000 0.262 232 A C 0.815 178.399 177.584 -0.000 0.000 1.113 232 A CA 0.515 52.552 52.037 -0.000 0.000 0.790 232 A CB 0.743 19.743 19.000 -0.000 0.000 1.046 232 A HN 1.877 10.027 8.150 -0.000 0.000 0.496 233 A N 2.968 125.788 122.820 -0.000 0.000 2.305 233 A HA 0.556 4.876 4.320 -0.000 0.000 0.322 233 A C 0.178 177.762 177.584 -0.000 0.000 1.187 233 A CA -0.582 51.455 52.037 -0.000 0.000 0.825 233 A CB 0.364 19.364 19.000 -0.000 0.000 1.164 233 A HN 0.890 9.040 8.150 -0.000 0.000 0.498 234 Q N 1.305 121.105 119.800 -0.000 0.000 2.352 234 Q HA 0.198 4.538 4.340 -0.000 0.000 0.260 234 Q C 0.015 176.015 176.000 -0.000 0.000 0.976 234 Q CA -0.114 55.689 55.803 -0.000 0.000 0.881 234 Q CB 0.806 29.544 28.738 -0.000 0.000 1.235 234 Q HN 0.839 9.109 8.270 -0.000 0.000 0.419 235 E N 0.439 120.639 120.200 -0.000 0.000 2.414 235 E HA 0.164 4.514 4.350 -0.000 0.000 0.263 235 E C 0.011 176.611 176.600 -0.000 0.000 1.000 235 E CA -0.107 56.293 56.400 -0.000 0.000 0.914 235 E CB 0.365 30.066 29.700 -0.000 0.000 0.948 235 E HN 0.598 8.958 8.360 -0.000 0.000 0.444 236 E N 0.000 120.200 120.200 -0.000 0.000 2.725 236 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 236 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 236 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 236 E HN 0.000 8.360 8.360 -0.000 0.000 0.440