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 1w3m_1_K DATA FIRST_RESID 2 DATA SEQUENCE DXXXDGDGXV P 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 2 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 2 D C 0.000 176.300 176.300 -0.000 0.000 2.045 2 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 2 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 7 G N 0.781 109.581 108.800 -0.000 0.000 2.661 7 G HA2 0.029 3.989 3.960 -0.000 0.000 0.685 7 G HA3 0.029 3.989 3.960 -0.000 0.000 0.685 7 G C -0.840 174.060 174.900 -0.000 0.000 1.298 7 G CA -0.370 44.730 45.100 -0.000 0.000 0.855 7 G HN 0.368 8.658 8.290 -0.000 0.000 0.560 8 D N 0.486 120.886 120.400 -0.000 0.000 2.488 8 D HA 0.567 5.207 4.640 -0.000 0.000 0.238 8 D C 1.270 177.570 176.300 -0.000 0.000 1.138 8 D CA 2.717 56.717 54.000 -0.000 0.000 0.873 8 D CB 0.398 41.198 40.800 -0.000 0.000 1.183 8 D HN 2.116 10.486 8.370 -0.000 0.000 0.458 12 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 12 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 12 P CB 0.000 31.700 31.700 -0.000 0.000 0.000