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 3lqi_1_S 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 1.728 122.228 120.500 -0.000 0.000 2.267 2 R HA 0.604 4.944 4.340 -0.000 0.000 0.319 2 R C 0.261 176.561 176.300 -0.000 0.000 1.067 2 R CA 0.981 57.081 56.100 -0.000 0.000 0.936 2 R CB 0.851 31.151 30.300 -0.000 0.000 1.006 2 R HN 1.049 9.319 8.270 -0.000 0.000 0.452 6 T N 1.950 116.504 114.554 -0.000 0.000 2.902 6 T HA 0.439 4.789 4.350 -0.000 0.000 0.301 6 T C -0.150 174.550 174.700 -0.000 0.000 1.012 6 T CA 0.647 62.747 62.100 -0.000 0.000 1.151 6 T CB 0.753 69.621 68.868 -0.000 0.000 0.946 6 T HN 0.322 8.562 8.240 -0.000 0.000 0.542 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