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 2qqg_1_B DATA FIRST_RESID 12 DATA SEQUENCE KGGAXRH 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 56.283 56.287 -0.006 0.000 0.838 12 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 13 G N -0.053 108.743 108.800 -0.007 0.000 2.260 13 G HA2 0.279 4.239 3.960 -0.000 0.000 0.179 13 G HA3 0.279 4.239 3.960 -0.000 0.000 0.179 13 G C 0.929 175.823 174.900 -0.009 0.000 1.002 13 G CA 0.524 45.620 45.100 -0.008 0.000 0.677 13 G HN 1.296 nan 8.290 nan 0.000 0.486 14 G N -0.544 108.251 108.800 -0.009 0.000 2.610 14 G HA2 0.459 4.419 3.960 -0.000 0.000 0.304 14 G HA3 0.459 4.419 3.960 -0.000 0.000 0.304 14 G C 0.393 175.285 174.900 -0.015 0.000 1.309 14 G CA 0.894 45.988 45.100 -0.010 0.000 0.906 14 G HN 2.048 nan 8.290 nan 0.000 0.521 18 H N 0.000 119.070 119.070 -0.000 0.000 2.539 18 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 18 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 18 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 18 H HN 0.000 nan 8.280 nan 0.000 0.496