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 3d9k_1_Y DATA FIRST_RESID -1 DATA SEQUENCE PSYXPT 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 -1 P HA 0.000 nan 4.420 nan 0.000 0.216 -1 P C 0.000 177.320 177.300 0.033 0.000 1.155 -1 P CA 0.000 63.111 63.100 0.017 0.000 0.800 -1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 0 S N 0.007 115.727 115.700 0.034 0.000 2.617 0 S HA 0.475 4.945 4.470 -0.000 0.000 0.259 0 S C 0.158 174.810 174.600 0.087 0.000 1.301 0 S CA -0.415 57.823 58.200 0.063 0.000 0.984 0 S CB 1.226 64.457 63.200 0.051 0.000 0.954 0 S HN 0.236 nan 8.310 nan 0.000 0.572 4 T N 0.000 114.432 114.554 -0.204 0.000 3.816 4 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 4 T CA 0.000 62.005 62.100 -0.158 0.000 1.349 4 T CB 0.000 68.754 68.868 -0.189 0.000 0.612 4 T HN 0.000 nan 8.240 nan 0.000 0.658