The Application of Chemical Shift Calculation to Protein Structure Determination by NMR

Publisher Summary This chapter discusses the application of chemical shift calculation to protein structure determination by nuclear magnetic resonance (NMR). Of all the NMR observables, the chemical shift is, in principle, the most valuable structurally, because it is the most accurately measured, uniformly distributed, and conformationally sensitive. It also requires no interpretation in its measurement. Thus, there is potentially a great deal of information in the measured chemical shifts if they can be usefully used in the structure calculation/refinement process. The use of chemical shift information is not a new idea; much of the early NMR work concentrated on the correlation of chemical shifts with known crystal structures and was qualitatively successful. The chapter focuses on the usefulness of chemical shift approach in terms of the current approach to NMR-based protein structure determination, and explains how it can complement the existing methods. There is a significant amount of structural information in chemical shifts.