title: Determining hydrogen-bond interactions in spider silk with 1H-13C HETCOR fast MAS solid-state NMR and DFT proton chemical shift calculations.
abstract: Two-dimensional (2D) (1)H-(13)C heteronuclear correlation (HETCOR) solid-state NMR spectra collected with fast magic angle spinning (MAS) are used in conjunction with density functional theory (DFT) proton chemical shift calculations to determine the hydrogen-bonding strength for ordered β-sheet and disordered 310-helical structures in spider dragline silk. The hydrogen-bond strength is determined to be identical for both structures in spider silk with a 1.83-1.84 Å NH···OC hydrogen-bond distance.
authors.affiliation: Department of Chemistry and Biochemistry, Magnetic Resonance Research Center, Arizona State University, Tempe, AZ 85287-1604, USA. greg.holland@asu.edu
authors.forename: Gregory P
authors.initials: GP
authors.lastname: Holland
authors.forename: Qiushi
authors.initials: Q
authors.lastname: Mou
authors.forename: Jeffery L
authors.initials: JL
authors.lastname: Yarger
mesh_terms: D000818:Animals; D002247:Carbon Isotopes; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy / Q000592:standards; D011522:Protons; D011789:Quantum Theory; D012015:Reference Standards; D047011:Silk / Q000737:chemistry*; D013112:Spiders / Q000737:chemistry*
chemical_list: D002247:Carbon Isotopes; D011522:Protons; D047011:Silk