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 2rqo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GXGXXXXXXA GAXAXXGAGX XXXAGGXIXX XGXIXVXAXV XVXXXQXT 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 11 G N 0.664 109.464 108.800 -0.000 0.000 4.257 11 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.270 11 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.270 11 G C -1.786 173.114 174.900 -0.000 0.000 1.717 11 G CA 0.180 45.280 45.100 -0.000 0.000 1.170 11 G HN 0.178 8.468 8.290 -0.000 0.000 0.642 18 A N 2.629 125.449 122.820 -0.000 0.000 2.269 18 A HA 0.908 5.436 4.320 -0.000 -0.208 0.302 18 A C -0.586 176.998 177.584 -0.000 0.000 1.266 18 A CA -1.148 50.889 52.037 -0.000 0.000 0.894 18 A CB 0.771 19.771 19.000 -0.000 0.000 1.147 18 A HN -0.081 8.069 8.150 -0.000 0.000 0.537 25 G N 1.388 110.188 108.800 -0.000 0.000 2.163 25 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.207 25 G HA3 -0.211 3.889 3.960 -0.000 -0.140 0.207 25 G C -0.639 174.261 174.900 -0.000 0.000 2.263 25 G CA 0.130 45.230 45.100 -0.000 0.000 1.616 25 G HN 0.352 8.642 8.290 -0.000 0.000 0.521 48 T N 0.000 114.554 114.554 -0.000 0.000 3.816 48 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 48 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 48 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 48 T HN 0.000 8.240 8.240 -0.000 0.000 0.658