Fig. 6
From: Dipolar couplings in solid polypeptides probed by 14N NMR spectroscopy
Correlation between experimental and DFT-calculated 1H isotropic chemical shifts. The experimental 1H shifts of the 2D spectrum of Fig. 4, assigned on the basis of the 1H-14N internuclear distances of Table 1, are plotted versus those calculated by CASTEP. A correlation coefficient R2 = 0.995 is obtained, with root mean square error of 0.3 ppm. The error bars of the experimental data are set to 2×lb = 600 Hz. Numerical values are given in Supplementary Table 1
