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 3met_1_C 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 1.019 121.519 120.500 -0.000 0.000 2.265 2 R HA 0.604 4.944 4.340 -0.000 0.000 0.328 2 R C 0.402 176.702 176.300 -0.000 0.000 0.969 2 R CA 0.461 56.561 56.100 -0.000 0.000 0.832 2 R CB 1.036 31.336 30.300 -0.000 0.000 1.139 2 R HN 1.044 9.314 8.270 -0.000 0.000 0.457 6 T N 1.486 116.040 114.554 -0.000 0.000 2.674 6 T HA 0.066 4.416 4.350 -0.000 0.000 0.265 6 T C 2.212 176.912 174.700 -0.000 0.000 1.039 6 T CA 2.574 64.674 62.100 -0.000 0.000 1.150 6 T CB -0.613 68.255 68.868 -0.000 0.000 0.864 6 T HN 1.035 9.275 8.240 -0.000 0.000 0.427 7 A N 1.750 124.570 122.820 -0.000 0.000 1.978 7 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 7 A C 1.605 179.189 177.584 -0.000 0.000 1.170 7 A CA 1.120 53.157 52.037 -0.000 0.000 0.636 7 A CB -0.203 18.797 19.000 -0.000 0.000 0.810 7 A HN 0.391 8.541 8.150 -0.000 0.000 0.448 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