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 2qlb_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 nan 4.340 nan 0.000 0.214 810 Q C 0.000 176.019 176.000 0.032 0.000 1.003 810 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 810 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 811 G N 0.866 109.681 108.800 0.025 0.000 2.866 811 G HA2 0.410 4.370 3.960 -0.000 0.000 0.318 811 G HA3 0.410 4.370 3.960 -0.000 0.000 0.318 811 G C -1.452 173.488 174.900 0.066 0.000 1.336 811 G CA -0.060 45.068 45.100 0.046 0.000 1.067 811 G HN 0.281 nan 8.290 nan 0.000 0.515 812 H N 1.916 120.986 119.070 -0.000 0.000 2.723 812 H HA 0.523 5.079 4.556 -0.000 0.000 0.294 812 H C 0.096 175.424 175.328 -0.000 0.000 1.079 812 H CA 0.200 56.248 56.048 -0.000 0.000 1.411 812 H CB 1.446 31.208 29.762 -0.000 0.000 1.439 812 H HN 0.546 nan 8.280 nan 0.000 0.474 813 G N 4.468 113.357 108.800 0.149 0.000 2.737 813 G HA2 0.170 4.130 3.960 -0.000 0.000 0.290 813 G HA3 0.170 4.130 3.960 -0.000 0.000 0.290 813 G C -0.157 174.791 174.900 0.080 0.000 1.482 813 G CA -0.668 44.483 45.100 0.085 0.000 1.017 813 G HN 0.687 nan 8.290 nan 0.000 0.529 814 E N 0.000 120.240 120.200 0.066 0.000 0.000 814 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 814 E CA 0.000 56.427 56.400 0.046 0.000 0.000 814 E CB 0.000 29.711 29.700 0.019 0.000 0.000 814 E HN 0.000 nan 8.360 nan 0.000 0.000