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 1b3f_1_B DATA FIRST_RESID 1 DATA SEQUENCE KHK 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 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.496 176.600 -0.173 0.000 0.988 1 K CA 0.000 56.193 56.287 -0.157 0.000 0.838 1 K CB 0.000 32.464 32.500 -0.059 0.000 1.064 2 H N 1.672 120.742 119.070 -0.000 0.000 2.652 2 H HA 0.266 4.822 4.556 -0.000 0.000 0.349 2 H C -0.516 174.812 175.328 -0.000 0.000 1.099 2 H CA 0.072 56.120 56.048 -0.000 0.000 1.417 2 H CB 1.601 31.363 29.762 -0.000 0.000 1.457 2 H HN 0.502 nan 8.280 nan 0.000 0.568 3 K N 0.000 120.481 120.400 0.135 0.000 2.780 3 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 3 K CA 0.000 56.331 56.287 0.073 0.000 0.838 3 K CB 0.000 32.525 32.500 0.042 0.000 1.064 3 K HN 0.000 nan 8.250 nan 0.000 0.543