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 3b7t_1_B DATA FIRST_RESID 702 DATA SEQUENCE RAR 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 702 R C 0.000 176.300 176.300 -0.000 0.000 0.893 702 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 702 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 703 A N 1.905 124.725 122.820 -0.000 0.000 2.318 703 A HA 0.611 4.931 4.320 -0.000 0.000 0.324 703 A C -0.035 177.549 177.584 -0.000 0.000 1.170 703 A CA -0.887 51.150 52.037 -0.000 0.000 0.810 703 A CB 1.016 20.015 19.000 -0.000 0.000 1.198 703 A HN 0.690 8.840 8.150 -0.000 0.000 0.484 704 R N 0.000 120.500 120.500 -0.000 0.000 2.786 704 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 704 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 704 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 704 R HN 0.000 8.270 8.270 -0.000 0.000 0.535