The individual spectra of 2000 evenly selected conformers in the ensemble show a very large variability (Fig. ). This is not surprising, because the computed excitation energies of the NMA chromophoric units are very sensitive to the effect of the embedding field (for instance to the dipole orientations of the water solvent). In addition, the sign and position of the CD bands depend on the relative orientation of the peptide bonds. However, the calculated ensemble average reproduces well the general shape of the experimental CD spectrum.