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 3p9y_1_E DATA FIRST_RESID 4 DATA SEQUENCE TXPSY 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 T HA 0.000 4.369 4.350 0.031 0.000 0.228 4 T C 0.000 174.721 174.700 0.034 0.000 1.109 4 T CA 0.000 62.124 62.100 0.040 0.000 1.349 4 T CB 0.000 68.905 68.868 0.062 0.000 0.612 7 S N -1.098 114.620 115.700 0.030 0.000 2.579 7 S HA -0.036 4.477 4.470 0.073 0.000 0.275 7 S C 0.224 174.869 174.600 0.076 0.000 1.345 7 S CA 0.520 58.756 58.200 0.059 0.000 1.031 7 S CB 0.345 63.576 63.200 0.050 0.000 0.892 7 S HN -0.034 8.289 8.310 0.021 0.000 0.529 8 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 8 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 8 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 8 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 8 Y HN 0.000 8.425 8.280 0.242 0.000 0.000