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 2qlj_1_E DATA FIRST_RESID 702 DATA SEQUENCE WEH 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 702 W HA 0.000 nan 4.660 nan 0.000 0.303 702 W C 0.000 176.552 176.519 0.055 0.000 1.175 702 W CA 0.000 57.364 57.345 0.032 0.000 1.226 702 W CB 0.000 29.477 29.460 0.029 0.000 1.126 703 E N 1.616 121.956 120.200 0.234 0.000 2.586 703 E HA 0.539 4.889 4.350 0.000 0.000 0.232 703 E C -0.013 176.739 176.600 0.253 0.000 0.854 703 E CA -0.746 55.772 56.400 0.198 0.000 0.938 703 E CB 1.992 31.724 29.700 0.053 0.000 1.518 703 E HN 0.389 nan 8.360 nan 0.000 0.400 704 H N 0.000 119.109 119.070 0.064 0.000 2.539 704 H HA 0.000 4.556 4.556 0.000 0.000 0.296 704 H CA 0.000 56.080 56.048 0.053 0.000 1.023 704 H CB 0.000 29.788 29.762 0.043 0.000 1.292 704 H HN 0.000 nan 8.280 nan 0.000 0.496