Chemical Shift Anisotropy Restraint

The chemical shift anisotropy of $^{15}$N, $^{13}$C and $^{31}$P can be measured in an orienting media and used to provide a restraint in the calculation of protein and DNA structures.

The predicted chemical shift is calculated as follows,

\delta \sigma = \sum_{i=\{x,y,z\}} \sum_{j=\{x,y,z\}} A_j \sigma_i \cos^2
\end{displaymath} (30.1)

where $A_j$ is the principal axis of the molecular alignment tensor, $\sigma_i$ is the principal axis of the traceless CSA tensor, and $\theta_{ij}$ is the angle between the corresponding principal axes.

The energy term is $E_{CSA}=K_{CSA} (\delta\sigma_{calc} -
\delta\sigma_{obs})^2$. See Lipsitz and Tjandra (2001) and Lipsitz and Tjandra (2003), as well as Wu, Tjandra, and Bax (2001).


Xplor-NIH 2023-11-10