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 2q8d_1_G DATA FIRST_RESID 32 DATA SEQUENCE TGGV 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 32 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 32 T C 0.000 174.700 174.700 -0.000 0.000 1.109 32 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 32 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 33 G N -0.628 108.172 108.800 -0.000 0.000 2.146 33 G HA2 0.795 4.755 3.960 -0.000 0.000 0.261 33 G HA3 0.795 4.755 3.960 -0.000 0.000 0.261 33 G C 0.113 175.013 174.900 -0.000 0.000 1.745 33 G CA 1.331 46.431 45.100 -0.000 0.000 0.905 33 G HN 2.897 11.187 8.290 -0.000 0.000 0.746 34 G N -1.072 107.728 108.800 -0.000 0.000 2.343 34 G HA2 0.604 4.564 3.960 -0.000 0.000 0.562 34 G HA3 0.604 4.564 3.960 -0.000 0.000 0.562 34 G C -0.302 174.598 174.900 -0.000 0.000 1.269 34 G CA 0.440 45.540 45.100 -0.000 0.000 1.011 34 G HN 2.336 10.626 8.290 -0.000 0.000 0.498 35 V N 0.000 119.914 119.914 -0.000 0.000 2.409 35 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 35 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 35 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 35 V HN 0.000 8.190 8.190 -0.000 0.000 0.556