Calculation of nuclear magnetic resonance order parameters in proteins by normal mode analysis

摘要: An analytic formula is developed for calculating the generalized NMR order parameters in a protein from normal mode analysis (NMA). The parameter, S2, given as thermal ensemble average of Taylor series powers Δ, displacement internuclear vector its mean. Henry and Szabo method to calculate based on NMA carried out Cartesian coordinate space (CCS). However, atomic motions each individual CCS modes are linear three‐dimensional space, which may cause interatomic distances even between covalently bonded atoms change significantly. In this situation proposed use special S2 includes trick compensate such changes. We showed that by carrying dihedral angle (DAS) interpreting DAS into curved motions, can be calculated reliably spin pairs separated up about 10 intervening covalent bonds natural without any trick.