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 2qqf_1_B DATA FIRST_RESID 12 DATA SEQUENCE KGGAXRHR 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.596 176.600 -0.007 0.000 0.988 12 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 12 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 13 G N 0.377 109.173 108.800 -0.007 0.000 2.260 13 G HA2 0.094 4.054 3.960 0.000 0.000 0.179 13 G HA3 0.094 4.054 3.960 0.000 0.000 0.179 13 G C 0.657 175.550 174.900 -0.011 0.000 1.002 13 G CA 0.333 45.428 45.100 -0.009 0.000 0.677 13 G HN 1.013 nan 8.290 nan 0.000 0.486 14 G N -0.157 108.637 108.800 -0.010 0.000 2.584 14 G HA2 0.383 4.343 3.960 0.000 0.000 0.229 14 G HA3 0.383 4.343 3.960 0.000 0.000 0.229 14 G C 0.477 175.367 174.900 -0.016 0.000 1.320 14 G CA 1.193 46.287 45.100 -0.011 0.000 0.891 14 G HN 2.114 nan 8.290 nan 0.000 0.573 18 H N 0.360 119.430 119.070 -0.000 0.000 2.538 18 H HA 0.664 5.220 4.556 -0.000 0.000 0.353 18 H C 0.502 175.830 175.328 -0.000 0.000 1.109 18 H CA 0.749 56.797 56.048 -0.000 0.000 1.192 18 H CB 1.780 31.542 29.762 -0.000 0.000 1.555 18 H HN 1.055 nan 8.280 nan 0.000 0.518 19 R N 0.000 120.575 120.500 0.125 0.000 2.786 19 R HA 0.000 4.340 4.340 0.000 0.000 0.208 19 R CA 0.000 56.140 56.100 0.066 0.000 0.921 19 R CB 0.000 30.335 30.300 0.058 0.000 0.687 19 R HN 0.000 nan 8.270 nan 0.000 0.535