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<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
<pkgmetadata>
<maintainer type="project">
<email>sci-chemistry@gentoo.org</email>
<name>Gentoo Chemistry Project</name>
</maintainer>
<longdescription>
The use of paramagnetic NMR data for the refinement of structures of proteins
and protein complexes is widespread. However, the power of paramagnetism for
protein assignment has not yet been fully exploited. PARAssign is software that
uses pseudocontact shift data derived from several paramagnetic centers attached
to the protein to obtain amide and methyl assignments. The ability of PARAssign
to perform assignment when the positions of the paramagnetic centers are known
and unknown is demonstrated. PARAssign has been tested using synthetic data for
methyl assignment of a 47 kDa protein, and using both synthetic and experimental
data for amide assignment of a 14 kDa protein. The complex fitting space
involved in such an assignment procedure necessitates that good starting
conditions are found, both regarding placement and strength of paramagnetic
centers. These starting conditions are obtained through automated tensor
placement and user-defined tensor parameters. The results presented herein
demonstrate that PARAssign is able to successfully perform resonance assignment
in large systems with a high degree of reliability. This software provides a
method for obtaining the assignments of large systems, which may previously have
been unassignable, by using 2D NMR spectral data and a known protein structure.
</longdescription>
</pkgmetadata>
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