Publication details
Calculation of 13C chemical shifts in Pseudoknot
| Authors | |
|---|---|
| Year of publication | 2008 |
| Type | Appeared in Conference without Proceedings |
| MU Faculty or unit | |
| Citation | |
| Description | Chemical shift is a source of valuable structural information. However, its dependence on multiple electronic and geometric factors makes the prediction of chemical shifts rather difficult. As a result, structure determination has been dominated by the use of NOEs (Nuclear Overhauser Effect) and J-couplings, with chemical shifts playing a lesser role.nevertheless, computational advances as well as fast expansion of biomolecular chemical shift databases speeded up the progress in chemical shift prediction. A method for rapid and accurate calculation of 1H, 13C, and 15N chemical shifts in proteins has been developed by Wishart et al., and it is now used on a routine basis. For nucleic acids, a similar procedure has been worked out by Wijmenga et al.~[2] for 1H but there is no alternative available for 13C yet. We would like to make up for the deficiency, employing RNA pseudoknot as a structure of choice to compare the predicted and experimental 13C chemical shifts, respectively. |