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 1jet_1_B DATA FIRST_RESID 1 DATA SEQUENCE KAK 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 1 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 A N 2.171 124.991 122.820 -0.000 0.000 2.409 2 A HA 0.383 4.703 4.320 -0.000 0.000 0.262 2 A C -0.396 177.188 177.584 -0.000 0.000 1.113 2 A CA -0.025 52.011 52.037 -0.000 0.000 0.790 2 A CB 0.535 19.535 19.000 -0.000 0.000 1.046 2 A HN 0.665 8.815 8.150 -0.000 0.000 0.496 3 K N 0.000 120.400 120.400 -0.000 0.000 2.780 3 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 3 K HN 0.000 8.250 8.250 -0.000 0.000 0.543