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 2ql5_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 0.000 176.021 176.000 0.034 0.000 1.003 810 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 810 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 811 G N 0.068 108.885 108.800 0.028 0.000 2.753 811 G HA2 0.514 4.474 3.960 -0.000 0.000 0.282 811 G HA3 0.514 4.474 3.960 -0.000 0.000 0.282 811 G C -1.642 173.296 174.900 0.064 0.000 1.512 811 G CA -0.469 44.664 45.100 0.056 0.000 1.076 811 G HN 0.437 nan 8.290 nan 0.000 0.545 812 H N 0.816 119.886 119.070 -0.000 0.000 3.125 812 H HA 0.349 4.905 4.556 -0.000 0.000 0.310 812 H C 0.997 176.325 175.328 -0.000 0.000 0.980 812 H CA 2.113 58.161 56.048 -0.000 0.000 1.422 812 H CB 1.100 30.862 29.762 -0.000 0.000 1.432 812 H HN 0.612 nan 8.280 nan 0.000 0.577 813 G N 4.015 112.845 108.800 0.049 0.000 2.557 813 G HA2 0.256 4.216 3.960 -0.000 0.000 0.310 813 G HA3 0.256 4.216 3.960 -0.000 0.000 0.310 813 G C -0.424 174.498 174.900 0.036 0.000 1.328 813 G CA -0.742 44.381 45.100 0.038 0.000 0.945 813 G HN 0.614 nan 8.290 nan 0.000 0.494 814 E N 0.000 120.226 120.200 0.043 0.000 0.000 814 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 814 E CA 0.000 56.421 56.400 0.035 0.000 0.000 814 E CB 0.000 29.718 29.700 0.031 0.000 0.000 814 E HN 0.000 nan 8.360 nan 0.000 0.000