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Structure from chemical shifts:
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Secondary structure from chemical shifts:
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Flexibility from chemical shifts:
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Chemical shifts re-referencing:
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Molecular dynamics:
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From structure:
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From sequence:
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Disordered proteins:
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Format conversion & validation:
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From NMR-STAR 3.1
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camLILA
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Isotope labeling:
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Solid-state NMR:
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Old 03-07-2017, 08:54 PM
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Default NMR-based automated protein structure determination.

NMR-based automated protein structure determination.

Related Articles NMR-based automated protein structure determination.

Arch Biochem Biophys. 2017 Mar 02;:

Authors: Würz JM, Kazemi S, Schmidt E, Bagaria A, Güntert P

Abstract
NMR spectra analysis for protein structure determination can now in many cases be performed by automated computational methods. This overview of the computational methods for NMR protein structure analysis presents recent automated methods for signal identification in multidimensional NMR spectra, sequence-specific resonance assignment, collection of conformational restraints, and structure calculation, as implemented in the CYANA software package. These algorithms are sufficiently reliable and integrated into one software package to enable the fully automated structure determination of proteins starting from NMR spectra without manual interventions or corrections at intermediate steps, with an accuracy of 1-2*Å backbone RMSD in comparison with manually solved reference structures.


PMID: 28263718 [PubMed - as supplied by publisher]



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