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 2ql9_1_E DATA FIRST_RESID 702 DATA SEQUENCE DQM 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 702 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 702 D C 0.000 176.300 176.300 -0.000 0.000 2.045 702 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 702 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 703 Q N 0.512 120.312 119.800 -0.000 0.000 2.399 703 Q HA 0.706 5.046 4.340 -0.000 0.000 0.276 703 Q C -0.432 175.568 176.000 -0.000 0.000 1.098 703 Q CA -0.847 54.956 55.803 -0.000 0.000 0.827 703 Q CB 2.722 31.460 28.738 -0.000 0.000 1.386 703 Q HN 0.317 8.587 8.270 -0.000 0.000 0.443 704 M N 0.000 119.600 119.600 -0.000 0.000 2.572 704 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 704 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 704 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 704 M HN 0.000 8.290 8.290 -0.000 0.000 0.411