Chemical shifts in biomolecules

NMR chemical shifts are sensitive probes of structure and dynamics in proteins. Empirical models, based on a large database of measured shifts, take an input structure and provide increasingly accurate estimates of the corresponding shifts. Quantum chemical calculations can provide the same information, with greater generality but (currently) with less accuracy. These methods are now providing new ways to approach NMR structure determination, and new insights into the conformational dynamics of proteins.

► Empirical models that predict chemical shifts in proteins have recently been improved. ► This has led to an improved understanding of protein structure and dynamics. ► Quantum chemistry methods are not yet as accurate, but show promise.