We show that MD simulations based on physical models can predict experimental N spin peptide backbone relaxation times in detergent systems without any further fitting. Our MD simulations with the correct number of molecules and realistic force field parameters capture experimental spin relaxation times for peptides with different sequences within experimental error bars for almost all labelled residues in the tested systems. Therefore, our results suggest that MD simulations can be used as a highly powerful tool to interpret experimental spin relaxation time data from lipid-protein aggregates with high spatiotemporal resolution.