Finally, the here described approach to link the conformational ensemble of peptides to their spectroscopic fingerprint, when extended to a larger collection of peptides, could be in principle employed to generate a data-set of structure-spectra relationships that could improve the training and validation of machine learning based structure prediction methods. Additionally, this could form the basis for the target-oriented optimization of improved force fields, towards a better representation of the conformational landscape of biomolecules. The experimental CD spectrum was obtained at the DISCO Beamline at Synchrotron Soleil (Proposal 201702277) with support from beamline Scientist Frank Wien and beamline manager Matthieu Réfrégiers.