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 1b52_1_B DATA FIRST_RESID 1 DATA SEQUENCE KTK 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 T N -0.016 114.538 114.554 -0.000 0.000 2.832 2 T HA 0.342 4.692 4.350 -0.000 0.000 0.296 2 T C -0.159 174.541 174.700 -0.000 0.000 0.968 2 T CA -0.527 61.573 62.100 -0.000 0.000 1.107 2 T CB 1.316 70.184 68.868 -0.000 0.000 0.916 2 T HN 0.616 8.856 8.240 -0.000 0.000 0.517 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