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 2h6k_1_C DATA FIRST_RESID 1 DATA SEQUENCE ARTXQTARK 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 1.529 122.029 120.500 -0.000 0.000 2.159 2 R HA -0.073 4.267 4.340 -0.000 0.000 0.237 2 R C 1.318 177.618 176.300 -0.000 0.000 1.131 2 R CA 2.003 58.103 56.100 -0.000 0.000 0.982 2 R CB -0.418 29.882 30.300 -0.000 0.000 0.868 2 R HN 0.696 8.966 8.270 -0.000 0.000 0.453 6 T N -2.852 111.702 114.554 -0.000 0.000 3.144 6 T HA 0.623 4.973 4.350 -0.000 0.000 0.290 6 T C 0.213 174.913 174.700 -0.000 0.000 0.966 6 T CA 0.296 62.396 62.100 -0.000 0.000 0.907 6 T CB 0.698 69.566 68.868 -0.000 0.000 1.152 6 T HN 0.551 8.791 8.240 -0.000 0.000 0.532 7 A N 2.334 125.154 122.820 -0.000 0.000 2.337 7 A HA 0.797 5.117 4.320 -0.000 0.000 0.331 7 A C 0.478 178.062 177.584 -0.000 0.000 1.137 7 A CA -1.279 50.758 52.037 -0.000 0.000 0.807 7 A CB 0.977 19.977 19.000 -0.000 0.000 1.250 7 A HN 0.646 8.796 8.150 -0.000 0.000 0.468 8 R N 1.158 121.658 120.500 -0.000 0.000 2.863 8 R HA 0.211 4.551 4.340 -0.000 0.000 0.273 8 R C 0.233 176.533 176.300 -0.000 0.000 1.057 8 R CA -0.185 55.915 56.100 -0.000 0.000 1.191 8 R CB 0.286 30.586 30.300 -0.000 0.000 1.104 8 R HN 0.635 8.905 8.270 -0.000 0.000 0.519 9 K N 0.000 120.400 120.400 -0.000 0.000 2.780 9 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 9 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 9 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 9 K HN 0.000 8.250 8.250 -0.000 0.000 0.543