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 2q8c_1_G DATA FIRST_RESID 6 DATA SEQUENCE TARXSTGG 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 6 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 6 T C 0.000 174.700 174.700 -0.000 0.000 1.109 6 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 6 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 7 A N 3.768 126.588 122.820 -0.000 0.000 1.597 7 A HA -0.018 4.302 4.320 -0.000 0.000 0.206 7 A C 0.213 177.797 177.584 -0.000 0.000 1.281 7 A CA 1.511 53.548 52.037 -0.000 0.000 0.662 7 A CB -1.018 17.982 19.000 -0.000 0.000 1.153 7 A HN 0.979 9.129 8.150 -0.000 0.000 0.200 11 T N -0.757 113.797 114.554 -0.000 0.000 3.305 11 T HA 0.734 5.084 4.350 -0.000 0.000 0.309 11 T C 0.534 175.234 174.700 -0.000 0.000 0.889 11 T CA 0.078 62.178 62.100 -0.000 0.000 1.386 11 T CB -0.309 68.559 68.868 -0.000 0.000 0.929 11 T HN 2.181 10.421 8.240 -0.000 0.000 0.538 12 G N 0.166 108.966 108.800 -0.000 0.000 4.511 12 G HA2 0.448 4.408 3.960 -0.000 0.000 0.220 12 G HA3 0.448 4.408 3.960 -0.000 0.000 0.220 12 G C 0.642 175.542 174.900 -0.000 0.000 0.733 12 G CA 0.650 45.751 45.100 -0.000 0.000 0.897 12 G HN 1.079 9.369 8.290 -0.000 0.000 0.691 13 G N 0.000 108.800 108.800 -0.000 0.000 5.446 13 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 13 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 13 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 13 G HN 0.000 8.290 8.290 -0.000 0.000 0.925