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 3f9y_1_E DATA FIRST_RESID 16 DATA SEQUENCE KRHRXVL 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.610 176.600 0.017 0.000 0.988 16 K CA 0.000 56.295 56.287 0.013 0.000 0.838 16 K CB 0.000 32.512 32.500 0.020 0.000 1.064 17 R N 1.492 121.991 120.500 -0.002 0.000 2.500 17 R HA 0.338 4.679 4.340 0.001 0.000 0.277 17 R C 0.181 176.482 176.300 0.003 0.000 1.026 17 R CA -0.737 55.340 56.100 -0.039 0.000 1.058 17 R CB 0.662 30.916 30.300 -0.076 0.000 1.078 17 R HN 0.668 nan 8.270 nan 0.000 0.509 18 H N -0.484 118.586 119.070 -0.000 0.000 2.630 18 H HA 0.587 5.143 4.556 -0.000 0.000 0.343 18 H C -0.346 174.982 175.328 -0.000 0.000 1.232 18 H CA -1.147 54.901 56.048 -0.000 0.000 1.294 18 H CB 0.988 30.750 29.762 -0.000 0.000 1.746 18 H HN 0.603 nan 8.280 nan 0.000 0.593 22 L N 0.000 121.231 121.223 0.013 0.000 2.949 22 L HA 0.000 4.340 4.340 0.001 0.000 0.249 22 L CA 0.000 54.846 54.840 0.010 0.000 0.813 22 L CB 0.000 42.064 42.059 0.008 0.000 0.961 22 L HN 0.000 nan 8.230 nan 0.000 0.502