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 2v86_1_D DATA FIRST_RESID 1 DATA SEQUENCE AXTXQTARA 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 6 T N -3.932 110.622 114.554 -0.000 0.000 3.040 6 T HA 0.516 4.866 4.350 -0.000 0.000 0.266 6 T C 0.812 175.512 174.700 -0.000 0.000 1.005 6 T CA 0.356 62.456 62.100 -0.000 0.000 0.906 6 T CB 0.590 69.458 68.868 -0.000 0.000 1.082 6 T HN 0.284 8.524 8.240 -0.000 0.000 0.531 7 A N 1.516 124.336 122.820 -0.000 0.000 2.488 7 A HA 0.571 4.891 4.320 -0.000 0.000 0.249 7 A C 1.150 178.734 177.584 -0.000 0.000 1.083 7 A CA -0.387 51.651 52.037 -0.000 0.000 0.768 7 A CB 0.308 19.308 19.000 -0.000 0.000 1.017 7 A HN 0.519 8.669 8.150 -0.000 0.000 0.496 8 R N 1.553 122.053 120.500 -0.000 0.000 2.107 8 R HA 0.559 4.899 4.340 -0.000 0.000 0.195 8 R C 0.452 176.752 176.300 -0.000 0.000 1.214 8 R CA 0.943 57.043 56.100 -0.000 0.000 1.129 8 R CB 0.311 30.611 30.300 -0.000 0.000 1.045 8 R HN 0.969 9.239 8.270 -0.000 0.000 0.489 9 A N 0.000 122.820 122.820 -0.000 0.000 2.254 9 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 9 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 9 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 9 A HN 0.000 8.150 8.150 -0.000 0.000 0.486