Hyperfine-shifted 13C resonance assignments in an iron-sulfur protein with quantum chemical verification: Aliphatic C-H⋯S 3-center-4-electron interactions

Journal of the American Chemical Society

Volumn 133, Issue 5, 2011, Pages 1310-1316

  Westler, William M ^a   Lin, I Jin ^a   Perczel, András ^b   Weinhold, Frank ^a   Markley, John L ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

^b EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SITE; ALIPHATIC GROUPS; ANGULAR DEPENDENCE; CARBON ATOMS; CARBON-13; CARBON-13 NMR; CLOSTRIDIUM PASTEURIANUM; COVALENTLY BONDED; CRYSTALLOGRAPHIC MODELS; ELECTRON INTERACTION; EXPERIMENTAL EVIDENCE; HEAVY ATOMS; HIGH RESOLUTION; HYPERFINES; IRON ATOMS; IRON-SULFUR PROTEINS; NON-COVALENT INTERACTION; PROTEIN DATA BANK; QUANTUM CHEMICAL; RESONANCE ASSIGNMENTS; RUBREDOXIN; SIDE CHAINS; SMALL MOLECULES; SPIN DENSITIES; SULFUR ATOMS; WEAK INTERACTIONS;

AMINO ACIDS; ATOMS; CHEMICAL ANALYSIS; CHEMICAL SHIFT; HYDROGEN; NUCLEAR MAGNETIC RESONANCE; PROTEINS; QUANTUM CHEMISTRY; SINGLE CRYSTALS; SULFUR; X RAY CRYSTALLOGRAPHY;

HYDROGEN BONDS;

CYSTEINE; IRON; RUBREDOXIN; SULFUR; RUBREDOXIN PROTEIN, CLOSTRIDIUM PASTEURIANUM;

ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; CHEMICAL INTERACTION; COVALENT BOND; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRON; PROTON NUCLEAR MAGNETIC RESONANCE; QUANTUM CHEMISTRY; CHEMICAL STRUCTURE; CHEMISTRY; CLOSTRIDIUM; HYDROGEN BOND; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE; PROTEIN CONFORMATION; QUANTUM THEORY; REPRODUCIBILITY;

CLOSTRIDIUM; ELECTRONS; HYDROGEN BONDING; MODELS, MOLECULAR; NUCLEAR MAGNETIC RESONANCE, BIOMOLECULAR; PROTEIN CONFORMATION; QUANTUM THEORY; REPRODUCIBILITY OF RESULTS; RUBREDOXINS;

EID: 79551694796     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja1049059     Document Type: Article

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