We extended the small proof-of-concept calculations with the PPII canonical conformation to the cluster center structures. The first four cluster center structures were selected, and their backbone conformation kept the same, while all torsion angles of the residues side chains were randomized over 20 different side chain configurations (different χ-angles). As shown in Figure , a single side chain configuration has a specific IR, Raman and ROA pattern. Averaging over different side chain conformations, leads to broader bands and a better comparison with experiment, yet for the IR and Raman, averaging over the 20 cluster center structures (Figure ) yields a better simulation of the experiment. For the ROA, due to the bisignate nature of the spectra, a lot more spectral averaging seems necessary to simulate the experiment.