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 1shb_1_B DATA FIRST_RESID 202 DATA SEQUENCE LRVA 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 202 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 202 L C 0.000 176.870 176.870 -0.000 0.000 1.165 202 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 202 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 203 R N 0.794 121.294 120.500 -0.000 0.000 2.340 203 R HA 0.662 5.002 4.340 -0.000 0.000 0.300 203 R C -0.909 175.391 176.300 -0.000 0.000 1.069 203 R CA -0.459 55.641 56.100 -0.000 0.000 0.984 203 R CB 1.505 31.805 30.300 -0.000 0.000 1.003 203 R HN 0.265 8.535 8.270 -0.000 0.000 0.459 204 V N 1.926 121.840 119.914 -0.000 0.000 2.789 204 V HA 0.796 4.916 4.120 -0.000 0.000 0.311 204 V C -0.096 175.998 176.094 -0.000 0.000 1.073 204 V CA -0.291 62.009 62.300 -0.000 0.000 0.921 204 V CB 1.515 33.338 31.823 -0.000 0.000 1.009 204 V HN 1.131 9.321 8.190 -0.000 0.000 0.426 205 A N 0.000 122.820 122.820 -0.000 0.000 2.254 205 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 205 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 205 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 205 A HN 0.000 8.150 8.150 -0.000 0.000 0.486