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Numbat: an interactive software tool for fitting Δ χ -tensors to molecular coordinates using pseudocontact shifts

Schmitz, Christophe; Stanton-Cook, Mitchell J; Su, Xun-Cheng; Otting, Gottfried; Huber, Thomas


Pseudocontact shift (PCS) effects induced by a paramagnetic lanthanide bound to a protein have become increasingly popular in NMR spectroscopy as they yield a complementary set of orientational and long-range structural restraints. PCS are a manifestation of the χ-tensor anisotropy, the Δχ-tensor, which in turn can be determined from the PCS. Once the Δχ-tensor has been determined, PCS become powerful long-range restraints for the study of protein structure and protein-ligand complexes. Here we...[Show more]

CollectionsANU Research Publications
Date published: 2008
Type: Journal article
Source: Journal of Biomolecular NMR
DOI: 10.1007/s10858-008-9249-z


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