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 3m56_1_B DATA FIRST_RESID 186 DATA SEQUENCE SKSXDR 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 186 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 186 S C 0.000 174.600 174.600 -0.000 0.000 1.055 186 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 186 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 187 K N 2.410 122.810 120.400 -0.000 0.000 2.765 187 K HA 0.385 4.705 4.320 -0.000 0.000 0.246 187 K C -0.092 176.508 176.600 -0.000 0.000 1.254 187 K CA -0.198 56.089 56.287 -0.000 0.000 1.219 187 K CB 0.033 32.533 32.500 -0.000 0.000 1.747 187 K HN 0.579 8.829 8.250 -0.000 0.000 0.372 191 R N 0.000 120.500 120.500 -0.000 0.000 2.786 191 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 191 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 191 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 191 R HN 0.000 8.270 8.270 -0.000 0.000 0.535