Fig. 7

Simulations of anisotropic ¹⁴N lineshapes. One-dimensional ¹⁴N NMR spectra of cyclosporin based on the chemical shift and quadrupolar parameters calculated by DFT. NH and NCH₃ sites are shown in blue and red, respectively. Analogous spectra which consider only the isotropic shifts are shown by dashed lines with the same colour coding. The vertical scale for these latter spectra was reduced by a factor 20 to compensate for the narrow linewidths. The line broadening for anisotropic and isotropic simulations were 300 and 100 Hz, respectively. Horizontal bars in the lower part of the figure indicate the ranges of isotropic displacements due to the quadrupolar and chemical shift interactions, in continuous and dashed lines, respectively, assuming the averaged NMR parameters in Table 2. The overall difference in displacement between the average NH and NCH₃ sites due to both shift and quadrupolar interactions is shown by a black bar