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_E DATA FIRST_RESID 702 DATA SEQUENCE DMQ 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 M N 0.812 120.412 119.600 -0.000 0.000 2.777 703 M HA 0.450 4.930 4.480 -0.000 0.000 0.307 703 M C -0.121 176.179 176.300 -0.000 0.000 1.228 703 M CA -0.634 54.666 55.300 -0.000 0.000 0.871 703 M CB 1.514 34.114 32.600 -0.000 0.000 1.721 703 M HN 0.264 8.554 8.290 -0.000 0.000 0.487 704 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 704 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 704 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 704 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 704 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481