title: Pressure response of amide one-bond J-couplings in model peptides and proteins.
abstract: The pressure dependence of the one-bond indirect spin-spin coupling constants (1)J(N-H) was studied in the protected tetrapeptides Ac-Gly-Gly-Xxx-Ala-NH2 (with Xxx being one of the 20 proteinogenic amino acids). The response of the (1)J(N-H) coupling constants is amino acid type specific, with an average increase of its magnitude by 0.6 Hz at 200 MPa. The variance of the pressure response is rather large, the largest pressure effect is observed for asparagine where the coupling constant becomes more negative by -2.9 Hz at 200 MPa. The size of the J-coupling constant at high pressure is positively correlated with its low pressure value and the β-propensity, and negatively correlated with the amide proton shift and the first order nitrogen pressure coefficient and the electrostatic solvation free energy.
authors.affiliation: Centre of Magnetic Resonance in Chemistry and Biomedicine (CMRCB), Institute of Biophysics and Physical Biochemistry, University of Regensburg, Universitätsstraße 31, 93047, Regensburg, Germany.
authors.forename: Joerg
authors.initials: J
authors.lastname: Koehler
authors.forename: Markus
authors.initials: M
authors.lastname: Beck Erlach
authors.forename: Edson
authors.initials: E
authors.lastname: Crusca
authors.forename: Werner
authors.initials: W
authors.lastname: Kremer
authors.forename: Claudia E
authors.initials: CE
authors.lastname: Munte
authors.forename: Alexander
authors.initials: A
authors.lastname: Meier
authors.forename: Hans Robert
authors.initials: HR
authors.lastname: Kalbitzer
mesh_terms: D000577:Amides / Q000737:chemistry*; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D010455:Peptides / Q000737:chemistry*; D011312:Pressure; D011506:Proteins / Q000737:chemistry*
chemical_list: D000577:Amides; D010455:Peptides; D011506:Proteins