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 1szc_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 32.496 32.500 -0.006 0.000 1.064 13 G N 0.205 109.001 108.800 -0.007 0.000 2.284 13 G HA2 0.093 4.053 3.960 0.000 0.000 0.201 13 G HA3 0.093 4.053 3.960 0.000 0.000 0.201 13 G C 0.704 175.598 174.900 -0.010 0.000 0.998 13 G CA 0.221 45.316 45.100 -0.008 0.000 0.651 13 G HN 1.195 nan 8.290 nan 0.000 0.489 14 G N -0.351 108.443 108.800 -0.010 0.000 2.728 14 G HA2 0.427 4.387 3.960 0.000 0.000 0.294 14 G HA3 0.427 4.387 3.960 0.000 0.000 0.294 14 G C 0.493 175.384 174.900 -0.016 0.000 1.342 14 G CA 0.912 46.005 45.100 -0.011 0.000 0.866 14 G HN 2.083 nan 8.290 nan 0.000 0.534 18 H N -0.596 118.474 119.070 -0.000 0.000 2.639 18 H HA 0.232 4.788 4.556 -0.000 0.000 0.267 18 H C 0.817 176.145 175.328 -0.000 0.000 0.958 18 H CA -0.005 56.042 56.048 -0.000 0.000 1.221 18 H CB 0.359 30.121 29.762 -0.000 0.000 1.446 18 H HN 0.196 nan 8.280 nan 0.000 0.512 19 R N 0.000 120.559 120.500 0.099 0.000 2.786 19 R HA 0.000 4.340 4.340 0.000 0.000 0.208 19 R CA 0.000 56.135 56.100 0.057 0.000 0.921 19 R CB 0.000 30.322 30.300 0.036 0.000 0.687 19 R HN 0.000 nan 8.270 nan 0.000 0.535