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 2ghq_1_D DATA FIRST_RESID 168 DATA SEQUENCE PSYXPTXPS 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 168 P HA 0.000 nan 4.420 nan 0.000 0.216 168 P C 0.000 177.218 177.300 -0.137 0.000 1.155 168 P CA 0.000 63.020 63.100 -0.133 0.000 0.800 168 P CB 0.000 31.576 31.700 -0.207 0.000 0.726 169 S N -0.737 114.837 115.700 -0.210 0.000 2.603 169 S HA 0.239 4.709 4.470 0.000 0.000 0.220 169 S C 0.196 174.833 174.600 0.062 0.000 0.967 169 S CA 0.658 58.826 58.200 -0.055 0.000 0.920 169 S CB -0.820 62.411 63.200 0.052 0.000 0.773 169 S HN 0.474 nan 8.310 nan 0.000 0.529 176 S N 0.000 115.704 115.700 0.006 0.000 2.498 176 S HA 0.000 4.470 4.470 0.000 0.000 0.327 176 S CA 0.000 58.202 58.200 0.003 0.000 1.107 176 S CB 0.000 63.201 63.200 0.002 0.000 0.593 176 S HN 0.000 nan 8.310 nan 0.000 0.517