Structure Calculation

It would be highly desirable to be able to determine a protein’s structure from its chemical shifts alone without having to measure and assign many hundreds or thousands of NOEs. In recent years several research groups have published protocols for protein structure determination using only chemical shifts as experimental input: Cheshire, CS-ROSETTA and CS23D. The results of the first Critical Assessment of Automated Structure Determination of Proteins by NMR (CASD-NMR) (Rosato et al., 2012) showed that these compare remarkably well with automated structure calculation protocols based on NOE data (at least as far as the protein backbone structure is concerned). However, such structure calculations are not yet accepted as a standard NMR protein structure determination method.

Reference:
A. Rosato, J.M. Aramini, C. Arrowsmith, A. Bagaria, D. Baker, A. Cavalli, J.F. Doreleijers, A. Eletsky, A. Giachetti, P. Guerry, A. Gutmanas, P. G√ľntert, Y. He, T. Herrmann, Y.J. Huang, V. Jaravine, H.R.A. Jonker, M.A. Kennedy, O.F. Lange, G. Liu, T.E. Malliavin, R. Mani, B. Mao, G.T. Montelione, M. Nilges, P. Rossi, G. van der Schot, H. Schwalbe, T.A. Szyperski, M. Vendruscolo, R. Vernon, W.F. Vranken, S. de Vries, G.W. Vuister, B. Wu, Y. Yang and A.M.J.J. Bonvin (2012) Structure 20 227-236. (Link to Article)