title: Probabilistic validation of protein NMR chemical shift assignments.
abstract: Data validation plays an important role in ensuring the reliability and reproducibility of studies. NMR investigations of the functional properties, dynamics, chemical kinetics, and structures of proteins depend critically on the correctness of chemical shift assignments. We present a novel probabilistic method named ARECA for validating chemical shift assignments that relies on the nuclear Overhauser effect data . ARECA has been evaluated through its application to 26 case studies and has been shown to be complementary to, and usually more reliable than, approaches based on chemical shift databases. ARECA is available online at http://areca.nmrfam.wisc.edu/.
authors.affiliation: Graduate Program in Biophysics, Biochemistry Department, University of Wisconsin-Madison, Madison, WI, USA.|Biochemistry Department, National Magnetic Resonance Facility at Madison, University of Wisconsin-Madison, Madison, WI, USA.
authors.forename: Hesam
authors.initials: H
authors.lastname: Dashti
authors.affiliation: Biochemistry Department, National Magnetic Resonance Facility at Madison, University of Wisconsin-Madison, Madison, WI, USA.
authors.forename: Marco
authors.initials: M
authors.lastname: Tonelli
authors.affiliation: Biochemistry Department, National Magnetic Resonance Facility at Madison, University of Wisconsin-Madison, Madison, WI, USA.
authors.forename: Woonghee
authors.initials: W
authors.lastname: Lee
authors.affiliation: Biochemistry Department, National Magnetic Resonance Facility at Madison, University of Wisconsin-Madison, Madison, WI, USA.
authors.forename: William M
authors.initials: WM
authors.lastname: Westler
authors.affiliation: Biochemistry Department, National Magnetic Resonance Facility at Madison, University of Wisconsin-Madison, Madison, WI, USA.
authors.forename: Gabriel
authors.initials: G
authors.lastname: Cornilescu
authors.affiliation: BioMagResBank, Biochemistry Department, University of Wisconsin-Madison, Madison, WI, USA.
authors.forename: Eldon L
authors.initials: EL
authors.lastname: Ulrich
authors.affiliation: Biochemistry Department, National Magnetic Resonance Facility at Madison, University of Wisconsin-Madison, Madison, WI, USA. markley@nmrfam.wisc.edu.|BioMagResBank, Biochemistry Department, University of Wisconsin-Madison, Madison, WI, USA. markley@nmrfam.wisc.edu.
authors.forename: John L
authors.initials: JL
authors.lastname: Markley
mesh_terms: D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D011506:Proteins / Q000737:chemistry*; D015203:Reproducibility of Results
chemical_list: D011506:Proteins
keywords: NMR chemical shift assignments; NOESY experiment; Probabilistic method; Validation