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_B 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 0.830 109.630 108.800 -0.000 0.000 2.661 7 G HA2 0.006 3.966 3.960 -0.000 0.000 0.685 7 G HA3 0.006 3.966 3.960 -0.000 0.000 0.685 7 G C -0.834 174.066 174.900 -0.000 0.000 1.298 7 G CA -0.359 44.741 45.100 -0.000 0.000 0.855 7 G HN 0.369 8.659 8.290 -0.000 0.000 0.560 8 D N 0.487 120.887 120.400 -0.000 0.000 2.455 8 D HA 0.575 5.215 4.640 -0.000 0.000 0.241 8 D C 1.241 177.541 176.300 -0.000 0.000 1.138 8 D CA 2.666 56.666 54.000 -0.000 0.000 0.877 8 D CB 0.436 41.236 40.800 -0.000 0.000 1.187 8 D HN 2.107 10.477 8.370 -0.000 0.000 0.451 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