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 2h6q_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARTXQTA 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 R N 1.426 121.926 120.500 -0.000 0.000 2.152 2 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 2 R C 1.348 177.648 176.300 -0.000 0.000 1.117 2 R CA 1.933 58.032 56.100 -0.000 0.000 0.981 2 R CB -0.302 29.998 30.300 -0.000 0.000 0.870 2 R HN 0.694 8.964 8.270 -0.000 0.000 0.451 6 T N -2.642 111.912 114.554 -0.000 0.000 3.040 6 T HA 0.563 4.913 4.350 -0.000 0.000 0.266 6 T C 0.699 175.399 174.700 -0.000 0.000 1.005 6 T CA 0.428 62.528 62.100 -0.000 0.000 0.906 6 T CB 0.608 69.476 68.868 -0.000 0.000 1.082 6 T HN 0.493 8.733 8.240 -0.000 0.000 0.531 7 A N 0.000 122.820 122.820 -0.000 0.000 2.254 7 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 7 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 7 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 7 A HN 0.000 8.150 8.150 -0.000 0.000 0.486