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 2bd3_1_P DATA FIRST_RESID 4 DATA SEQUENCE VEPI 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 4 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 4 V C 0.000 176.094 176.094 -0.000 0.000 1.182 4 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 4 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 5 E N 6.682 126.882 120.200 -0.000 0.000 2.073 5 E HA 0.489 4.839 4.350 -0.000 0.000 0.269 5 E C -2.423 174.177 176.600 -0.000 0.000 0.917 5 E CA -1.502 54.898 56.400 -0.000 0.000 0.757 5 E CB 1.811 31.512 29.700 -0.000 0.000 1.111 5 E HN 0.740 9.100 8.360 -0.000 0.000 0.410 6 P HA 0.084 4.504 4.420 -0.000 0.000 0.267 6 P C -0.156 177.144 177.300 -0.000 0.000 1.200 6 P CA 0.175 63.275 63.100 -0.000 0.000 0.772 6 P CB 0.419 32.119 31.700 -0.000 0.000 0.855 7 I N 0.000 120.570 120.570 -0.000 0.000 2.984 7 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 7 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 7 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 7 I HN 0.000 8.210 8.210 -0.000 0.000 0.494