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 2h6n_1_D 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 1.424 121.924 120.500 -0.000 0.000 2.127 2 R HA -0.073 4.267 4.340 -0.000 0.000 0.238 2 R C 1.339 177.639 176.300 -0.000 0.000 1.134 2 R CA 2.030 58.130 56.100 -0.000 0.000 0.975 2 R CB -0.401 29.899 30.300 -0.000 0.000 0.865 2 R HN 0.719 8.989 8.270 -0.000 0.000 0.447 6 T N -2.872 111.682 114.554 -0.000 0.000 3.087 6 T HA 0.583 4.933 4.350 -0.000 0.000 0.283 6 T C 0.394 175.094 174.700 -0.000 0.000 0.956 6 T CA 0.363 62.463 62.100 -0.000 0.000 0.894 6 T CB 0.707 69.575 68.868 -0.000 0.000 1.160 6 T HN 0.508 8.748 8.240 -0.000 0.000 0.532 7 A N 2.367 125.187 122.820 -0.000 0.000 2.294 7 A HA 0.791 5.111 4.320 -0.000 0.000 0.330 7 A C 0.635 178.219 177.584 -0.000 0.000 1.133 7 A CA -1.218 50.819 52.037 -0.000 0.000 0.836 7 A CB 0.889 19.889 19.000 -0.000 0.000 1.190 7 A HN 0.649 8.799 8.150 -0.000 0.000 0.492 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