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 2g6q_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARTXQTAR 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 0.720 121.220 120.500 -0.000 0.000 2.265 2 R HA 0.628 4.968 4.340 -0.000 0.000 0.328 2 R C -0.259 176.041 176.300 -0.000 0.000 0.969 2 R CA 0.287 56.387 56.100 -0.000 0.000 0.832 2 R CB 1.516 31.816 30.300 -0.000 0.000 1.139 2 R HN 0.987 9.257 8.270 -0.000 0.000 0.457 6 T N 1.678 116.232 114.554 -0.000 0.000 2.908 6 T HA 0.405 4.755 4.350 -0.000 0.000 0.301 6 T C -0.128 174.572 174.700 -0.000 0.000 1.019 6 T CA 0.438 62.538 62.100 -0.000 0.000 1.152 6 T CB 0.316 69.184 68.868 -0.000 0.000 0.966 6 T HN 0.558 8.798 8.240 -0.000 0.000 0.540 7 A N 4.321 127.141 122.820 -0.000 0.000 2.422 7 A HA 0.815 5.135 4.320 -0.000 0.000 0.302 7 A C -0.041 177.543 177.584 -0.000 0.000 1.041 7 A CA -0.933 51.104 52.037 -0.000 0.000 0.708 7 A CB 1.085 20.085 19.000 -0.000 0.000 1.257 7 A HN 0.898 9.048 8.150 -0.000 0.000 0.414 8 R N 0.000 120.500 120.500 -0.000 0.000 2.786 8 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 8 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 8 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 8 R HN 0.000 8.270 8.270 -0.000 0.000 0.535