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 2qlj_1_G DATA FIRST_RESID 810 DATA SEQUENCE QGHGE 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 810 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 810 Q C 0.000 176.021 176.000 0.036 0.000 1.003 810 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 810 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 811 G N 0.274 109.103 108.800 0.048 0.000 2.046 811 G HA2 0.405 4.364 3.960 -0.000 0.000 0.245 811 G HA3 0.405 4.364 3.960 -0.000 0.000 0.245 811 G C -1.756 173.221 174.900 0.128 0.000 1.723 811 G CA -0.906 44.265 45.100 0.119 0.000 0.909 811 G HN 0.357 8.647 8.290 -0.000 0.000 0.737 812 H N 0.098 119.168 119.070 -0.000 0.000 2.836 812 H HA 0.484 5.040 4.556 -0.000 0.000 0.368 812 H C 1.059 176.387 175.328 -0.000 0.000 1.164 812 H CA 1.317 57.365 56.048 -0.000 0.000 1.425 812 H CB 1.165 30.927 29.762 -0.000 0.000 1.414 812 H HN 0.816 9.096 8.280 -0.000 0.000 0.614 813 G N 1.161 110.033 108.800 0.119 0.000 2.626 813 G HA2 0.308 4.267 3.960 -0.000 0.000 0.304 813 G HA3 0.308 4.267 3.960 -0.000 0.000 0.304 813 G C -0.449 174.487 174.900 0.059 0.000 1.385 813 G CA -0.705 44.434 45.100 0.066 0.000 0.957 813 G HN 0.566 8.856 8.290 -0.000 0.000 0.504 814 E N 0.000 120.227 120.200 0.046 0.000 0.000 814 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 814 E CA 0.000 56.420 56.400 0.034 0.000 0.000 814 E CB 0.000 29.713 29.700 0.022 0.000 0.000 814 E HN 0.000 8.360 8.360 -0.000 0.000 0.000