Chemical Shift Anisotropy Restraint
The chemical shift anisotropy of N, C and 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,
(30.1) |
where is the principal axis of the molecular alignment tensor, is the principal axis of the traceless CSA tensor, and is the angle between the corresponding principal axes.
The energy term is . See Lipsitz and Tjandra (2001) and Lipsitz and Tjandra (2003), as well as Wu, Tjandra, and Bax (2001).
Subsections
Xplor-NIH 2024-09-13