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_F DATA FIRST_RESID 802 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 802 W HA 0.000 nan 4.660 nan 0.000 0.303 802 W C 0.000 176.547 176.519 0.047 0.000 1.175 802 W CA 0.000 57.362 57.345 0.029 0.000 1.226 802 W CB 0.000 29.477 29.460 0.028 0.000 1.126 803 E N 1.200 121.569 120.200 0.280 0.000 2.370 803 E HA 0.492 4.842 4.350 -0.000 0.000 0.259 803 E C -0.454 176.285 176.600 0.232 0.000 0.947 803 E CA -1.043 55.479 56.400 0.203 0.000 0.809 803 E CB 1.926 31.680 29.700 0.089 0.000 1.300 803 E HN 0.475 nan 8.360 nan 0.000 0.419 804 H N 0.000 119.113 119.070 0.072 0.000 2.539 804 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 804 H CA 0.000 56.079 56.048 0.051 0.000 1.023 804 H CB 0.000 29.784 29.762 0.036 0.000 1.292 804 H HN 0.000 nan 8.280 nan 0.000 0.496