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 1vbb_1_0 DATA FIRST_RESID 6 DATA SEQUENCE ISEV 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 6 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 6 I C 0.000 176.117 176.117 -0.000 0.000 1.063 6 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 6 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 7 S N 1.416 117.116 115.700 -0.000 0.000 2.809 7 S HA 0.211 4.681 4.470 -0.000 0.000 0.248 7 S C 0.053 174.653 174.600 -0.000 0.000 1.071 7 S CA -0.145 58.055 58.200 -0.000 0.000 1.059 7 S CB -0.456 62.744 63.200 -0.000 0.000 0.923 7 S HN 0.763 9.073 8.310 -0.000 0.000 0.516 8 E N 2.281 122.481 120.200 -0.000 0.000 3.111 8 E HA -0.051 4.299 4.350 -0.000 0.000 0.230 8 E C 0.571 177.171 176.600 -0.000 0.000 1.035 8 E CA 0.173 56.573 56.400 -0.000 0.000 0.944 8 E CB -0.549 29.151 29.700 -0.000 0.000 0.919 8 E HN 0.385 8.745 8.360 -0.000 0.000 0.554 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556