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 2v85_1_E DATA FIRST_RESID 1 DATA SEQUENCE AXTXQTARKA 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 -3.825 110.729 114.554 -0.000 0.000 3.111 6 T HA 0.593 4.943 4.350 -0.000 0.000 0.284 6 T C 0.662 175.362 174.700 -0.000 0.000 0.983 6 T CA 0.318 62.418 62.100 -0.000 0.000 0.900 6 T CB 0.682 69.550 68.868 -0.000 0.000 1.132 6 T HN 0.256 8.496 8.240 -0.000 0.000 0.531 7 A N 1.533 124.353 122.820 -0.000 0.000 2.327 7 A HA 0.795 5.115 4.320 -0.000 0.000 0.283 7 A C 0.924 178.508 177.584 -0.000 0.000 1.127 7 A CA -0.469 51.568 52.037 -0.000 0.000 0.810 7 A CB 0.113 19.113 19.000 -0.000 0.000 1.066 7 A HN 0.903 9.053 8.150 -0.000 0.000 0.492 8 R N 0.792 121.292 120.500 -0.000 0.000 2.811 8 R HA 0.444 4.784 4.340 -0.000 0.000 0.265 8 R C 1.696 177.996 176.300 -0.000 0.000 1.026 8 R CA 1.119 57.219 56.100 -0.000 0.000 1.142 8 R CB -1.200 29.100 30.300 -0.000 0.000 1.027 8 R HN 2.021 10.291 8.270 -0.000 0.000 0.465 9 K N -0.494 119.906 120.400 -0.000 0.000 2.229 9 K HA 0.004 4.324 4.320 -0.000 0.000 0.211 9 K C 1.254 177.854 176.600 -0.000 0.000 1.044 9 K CA 3.580 59.867 56.287 -0.000 0.000 0.935 9 K CB -1.106 31.394 32.500 -0.000 0.000 0.732 9 K HN 2.545 10.795 8.250 -0.000 0.000 0.478 10 A N 0.000 122.820 122.820 -0.000 0.000 2.254 10 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 10 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 10 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 10 A HN 0.000 8.150 8.150 -0.000 0.000 0.486