title: Modeling (15)N NMR chemical shift changes in protein backbone with pressure.
abstract: Nitrogen chemical shift is a useful parameter for determining the backbone three-dimensional structure of proteins. Empirical models for fast calculation of N chemical shift are improving their reliability, but there are subtle effects that cannot be easily interpreted. Among these, the effects of slight changes in hydrogen bonds, both intramolecular and with water molecules in the solvent, are particularly difficult to predict. On the other hand, these hydrogen bonds are sensitive to changes in protein environment. In this work, the change of N chemical shift with pressure for backbone segments in the protein ubiquitin is correlated with the change in the population of hydrogen bonds involving the backbone amide group. The different extent of interaction of protein backbone with the water molecules in the solvent is put in evidence.
authors: Institute for Chemistry of Organo-Metallic Compounds (ICCOM), National Research Council of Italy (Cnr), Via Madonna del Piano 10, I-50019 Sesto Fiorentino, Firenze, Italy.
authors: Giovanni
authors: G
authors: La Penna
authors: Theoretical and Computational Molecular Science, Institute for Molecular Science, 38 Nishigo-Naka, Myodaiji, Okazaki, 444-8585, Japan.
authors: Yoshiharu
authors: Y
authors: Mori
authors: College of Pharmaceutical Sciences, Ritsumeikan University, 1-1-1 Noji-higashi, Kusatsu 525-8577, Japan.
authors: Ryo
authors: R
authors: Kitahara
authors: Graduate School of Life and Environmental Sciences, Kyoto Prefectural University, 1-5 Hangi-cho, Shimogamo, Sakyo-ku, Kyoto, Kyoto 606-8522, Japan.
authors: Kazuyuki
authors: K
authors: Akasaka
authors: Department of Physics, School of Science, Nagoya University, Furo-cho, Chikusa-ku Nagoya, Aichi 464-8602, Japan.
authors: Yuko
authors: Y
authors: Okamoto
mesh_terms: D018054:Hydrobromic Acid; D009587:Nitrogen Isotopes; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods; D011312:Pressure; D011487:Protein Conformation; D012997:Solvents / Q000737:chemistry; D025801:Ubiquitin / Q000737:chemistry*; D014867:Water / Q000737:chemistry
chemical_list: D009587:Nitrogen Isotopes; D012997:Solvents; D025801:Ubiquitin; D014867:Water; D018054:Hydrobromic Acid