Chemical shifts are the "mileposts" of NMR spectroscopy. Not only are they important as spectral markers, but their dependency on multiple electronic and geometric factors means that chemical shifts can potentially provide a rich source of structural and dynamic information. However, these multiple dependencies also make the interpretation of chemical shifts exceedingly difficult -- particularly for large molecules such as proteins. In this presentation Prof. Wishart will describe a number of developments that have taken place in his laboratory over the past two years that allow chemical shifts to be more fully interpreted and utilized in the direct calculation of protein structure and dynamics. In particular the presentation will focus on the methods and algorithms associated with two programs:
1. RCI and
2. CS23D.
The RCI program uses chemical shifts to accurately calculate backbone flexibility and dynamics while the CS23D program uses chemical shifts to accurately calculate protein structures. Some of the strengths and limitations of these programs as well as their potential impact on the future of NMR and structural biology will be discussed.