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 3cbp_1_B DATA FIRST_RESID 299 DATA SEQUENCE KRSK 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 299 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 299 K C 0.000 176.600 176.600 -0.000 0.000 0.988 299 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 299 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 300 R N 2.105 122.605 120.500 -0.000 0.000 3.135 300 R HA 0.419 4.759 4.340 -0.000 0.000 0.343 300 R C -0.750 175.550 176.300 -0.000 0.000 1.227 300 R CA 0.379 56.479 56.100 -0.000 0.000 1.227 300 R CB 0.860 31.160 30.300 -0.000 0.000 1.436 300 R HN 0.501 8.771 8.270 -0.000 0.000 0.595 301 S N -0.970 114.730 115.700 -0.000 0.000 2.547 301 S HA 0.379 4.849 4.470 -0.000 0.000 0.270 301 S C -0.491 174.109 174.600 -0.000 0.000 1.150 301 S CA -1.270 56.930 58.200 -0.000 0.000 0.850 301 S CB 1.952 65.152 63.200 -0.000 0.000 1.118 301 S HN 0.109 8.419 8.310 -0.000 0.000 0.461 302 K N 0.000 120.400 120.400 -0.000 0.000 2.780 302 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 302 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 302 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 302 K HN 0.000 8.250 8.250 -0.000 0.000 0.543