NMR ensembles are not thermodynamic ensembles

Summary

NMR ensembles do not capture the thermodynamics of a protein structure (citation needed). They instead are independent calculations that attempt to find 3D structural models consistent with the NMR data. The NMR spectra themselves are better equipped for evaluating physiological relevance of an computationally generated ensemble.

See also

• Cryo-EM particle counting does not reliably provide true Boltzmann distributions of molecules