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 2ght_1_D DATA FIRST_RESID 169 DATA SEQUENCE SYSPTXPS 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 169 S HA 0.000 nan 4.470 nan 0.000 0.327 169 S C 0.000 174.605 174.600 0.009 0.000 1.055 169 S CA 0.000 58.110 58.200 -0.150 0.000 1.107 169 S CB 0.000 63.118 63.200 -0.137 0.000 0.593 170 Y N -1.061 119.239 120.300 -0.000 0.000 2.713 170 Y HA 0.826 5.376 4.550 -0.000 0.000 0.335 170 Y C -0.621 175.279 175.900 -0.000 0.000 1.222 170 Y CA -0.666 57.434 58.100 -0.000 0.000 1.061 170 Y CB 0.887 39.347 38.460 -0.000 0.000 1.314 170 Y HN 0.845 nan 8.280 nan 0.000 0.453 171 S N 1.978 117.831 115.700 0.255 0.000 2.451 171 S HA 0.519 4.989 4.470 -0.000 0.000 0.301 171 S C -1.724 173.004 174.600 0.215 0.000 1.116 171 S CA -1.451 56.846 58.200 0.161 0.000 1.093 171 S CB 0.872 64.122 63.200 0.082 0.000 1.017 171 S HN 0.686 nan 8.310 nan 0.000 0.482 172 P HA 0.105 nan 4.420 nan 0.000 0.245 172 P C 0.584 177.926 177.300 0.071 0.000 1.206 172 P CA 0.204 63.388 63.100 0.140 0.000 0.781 172 P CB -0.222 31.558 31.700 0.134 0.000 0.994 176 S N 0.000 115.703 115.700 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 0.004 0.000 1.107 176 S CB 0.000 63.203 63.200 0.004 0.000 0.593 176 S HN 0.000 nan 8.310 nan 0.000 0.517