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 2hlb_1_C DATA FIRST_RESID 11 DATA SEQUENCE RRRK 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 11 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 11 R C 0.000 176.300 176.300 -0.000 0.000 0.893 11 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 11 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 12 R N 1.265 121.765 120.500 -0.000 0.000 5.732 12 R HA 0.096 4.436 4.340 -0.000 0.000 0.241 12 R C -1.745 174.555 176.300 -0.000 0.000 0.916 12 R CA -0.455 55.645 56.100 -0.000 0.000 1.345 12 R CB -0.200 30.099 30.300 -0.000 0.000 1.279 12 R HN 0.118 8.388 8.270 -0.000 0.000 0.712 13 R N 2.129 122.629 120.500 -0.000 0.000 2.709 13 R HA -0.044 4.296 4.340 -0.000 0.000 0.272 13 R C 0.211 176.511 176.300 -0.000 0.000 0.977 13 R CA 1.146 57.246 56.100 -0.000 0.000 1.105 13 R CB 0.300 30.600 30.300 -0.000 0.000 0.956 13 R HN 0.684 8.954 8.270 -0.000 0.000 0.437 14 K N 0.000 120.400 120.400 -0.000 0.000 2.780 14 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 14 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 14 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 14 K HN 0.000 8.250 8.250 -0.000 0.000 0.543