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 2pnx_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 0.716 121.216 120.500 -0.000 0.000 2.265 2 R HA 0.627 4.967 4.340 -0.000 0.000 0.314 2 R C 0.221 176.521 176.300 -0.000 0.000 1.053 2 R CA 0.472 56.572 56.100 -0.000 0.000 0.931 2 R CB 1.264 31.564 30.300 -0.000 0.000 1.024 2 R HN 0.947 9.217 8.270 -0.000 0.000 0.457 6 T N 1.837 116.391 114.554 -0.000 0.000 2.831 6 T HA 0.279 4.629 4.350 -0.000 0.000 0.291 6 T C 0.413 175.113 174.700 -0.000 0.000 0.981 6 T CA 0.581 62.681 62.100 -0.000 0.000 1.174 6 T CB 0.228 69.096 68.868 -0.000 0.000 0.929 6 T HN 0.523 8.763 8.240 -0.000 0.000 0.532 7 A N 5.145 127.965 122.820 -0.000 0.000 2.386 7 A HA 0.503 4.823 4.320 -0.000 0.000 0.248 7 A C 0.695 178.279 177.584 -0.000 0.000 1.082 7 A CA -0.383 51.654 52.037 -0.000 0.000 0.789 7 A CB 0.452 19.452 19.000 -0.000 0.000 1.025 7 A HN 0.867 9.017 8.150 -0.000 0.000 0.490 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