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 3cbo_1_B DATA FIRST_RESID 299 DATA SEQUENCE KRSXK 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 2.008 122.508 120.500 -0.000 0.000 3.039 300 R HA 0.360 4.700 4.340 -0.000 0.000 0.336 300 R C -0.219 176.081 176.300 -0.000 0.000 1.258 300 R CA 0.486 56.586 56.100 -0.000 0.000 1.125 300 R CB 0.635 30.935 30.300 -0.000 0.000 1.427 300 R HN 0.547 8.817 8.270 -0.000 0.000 0.588 303 K N 0.000 120.400 120.400 -0.000 0.000 0.000 303 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 303 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 303 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 303 K HN 0.000 8.250 8.250 -0.000 0.000 0.000