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 3me9_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 0.930 121.430 120.500 -0.000 0.000 2.310 2 R HA 0.607 4.947 4.340 -0.000 0.000 0.324 2 R C 0.340 176.640 176.300 -0.000 0.000 0.955 2 R CA 0.468 56.568 56.100 -0.000 0.000 0.830 2 R CB 1.080 31.380 30.300 -0.000 0.000 1.154 2 R HN 1.060 9.330 8.270 -0.000 0.000 0.458 6 T N 1.506 116.060 114.554 -0.000 0.000 2.708 6 T HA 0.090 4.440 4.350 -0.000 0.000 0.266 6 T C 2.202 176.902 174.700 -0.000 0.000 1.037 6 T CA 2.455 64.555 62.100 -0.000 0.000 1.146 6 T CB -0.578 68.290 68.868 -0.000 0.000 0.865 6 T HN 1.012 9.252 8.240 -0.000 0.000 0.435 7 A N 1.777 124.597 122.820 -0.000 0.000 1.940 7 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 7 A C 1.610 179.194 177.584 -0.000 0.000 1.176 7 A CA 1.108 53.145 52.037 -0.000 0.000 0.631 7 A CB -0.211 18.790 19.000 -0.000 0.000 0.814 7 A HN 0.405 8.555 8.150 -0.000 0.000 0.446 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