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 1n0w_1_L DATA FIRST_RESID 1 DATA SEQUENCE TGS 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 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 1 T C 0.000 174.700 174.700 -0.000 0.000 0.000 1 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 2 G N 1.668 110.468 108.800 -0.000 0.000 2.400 2 G HA2 0.801 4.761 3.960 -0.000 0.000 0.333 2 G HA3 0.801 4.761 3.960 -0.000 0.000 0.333 2 G C -0.328 174.572 174.900 -0.000 0.000 1.143 2 G CA -0.420 44.680 45.100 -0.000 0.000 0.914 2 G HN 1.023 9.313 8.290 -0.000 0.000 0.480 3 S N 0.000 115.700 115.700 -0.000 0.000 2.498 3 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 3 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 3 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 S HN 0.000 8.310 8.310 -0.000 0.000 0.517