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 3lob_1_E DATA FIRST_RESID 368 DATA SEQUENCE ERVK 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 368 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 368 E C 0.000 176.600 176.600 -0.000 0.000 1.382 368 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 368 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 369 R N 0.594 121.094 120.500 -0.000 0.000 2.282 369 R HA 0.235 4.575 4.340 -0.000 0.000 0.195 369 R C 1.912 178.212 176.300 -0.000 0.000 0.909 369 R CA 0.730 56.830 56.100 -0.000 0.000 1.039 369 R CB 0.703 31.003 30.300 -0.000 0.000 1.015 369 R HN 0.153 8.423 8.270 -0.000 0.000 0.513 370 V N 0.727 120.641 119.914 -0.000 0.000 3.052 370 V HA 0.092 4.212 4.120 -0.000 0.000 0.254 370 V C 0.458 176.552 176.094 -0.000 0.000 1.100 370 V CA 1.204 63.504 62.300 -0.000 0.000 1.112 370 V CB -0.014 31.809 31.823 -0.000 0.000 0.738 370 V HN 0.213 8.403 8.190 -0.000 0.000 0.469 371 K N 0.000 120.400 120.400 -0.000 0.000 2.780 371 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 371 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 371 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 371 K HN 0.000 8.250 8.250 -0.000 0.000 0.543