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 2h43_1_J DATA FIRST_RESID 1 DATA SEQUENCE AHRP 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 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.657 177.584 0.122 0.000 1.274 1 A CA 0.000 52.092 52.037 0.091 0.000 0.836 1 A CB 0.000 19.034 19.000 0.057 0.000 0.831 2 H N -0.059 119.011 119.070 -0.000 0.000 3.330 2 H HA 0.843 5.399 4.556 -0.000 0.000 0.229 2 H C -0.761 174.567 175.328 -0.000 0.000 1.635 2 H CA -0.782 55.266 56.048 -0.000 0.000 1.676 2 H CB 0.565 30.327 29.762 -0.000 0.000 1.440 2 H HN 0.498 nan 8.280 nan 0.000 0.967 3 R N 1.646 122.154 120.500 0.014 0.000 3.033 3 R HA 0.222 4.562 4.340 0.000 0.000 0.236 3 R C -2.091 174.223 176.300 0.022 0.000 1.774 3 R CA -1.093 54.975 56.100 -0.054 0.000 1.401 3 R CB 0.280 30.571 30.300 -0.015 0.000 1.539 3 R HN 0.746 nan 8.270 nan 0.000 0.618 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.149 63.100 0.082 0.000 0.800 4 P CB 0.000 31.744 31.700 0.073 0.000 0.726