Neurotoxin II from snake venom Naja Oxiana in solution
An NMR-based approach for validation of protein side-chains dynamics in silico
Side chains dynamics from 13CH, 13CH2, 13CH3, 15NH, and 15NH2 NMR relaxation: R1, R2, NOE, dipole-dipole cross-correlation contribution to R1 and R2. Simulated NMR parameters from molecular dynamics trajectory.
Current data is the refinement of the old one
The 1H-1H NOE amplitudes should be treated only according to the flexibility of the corresponding backbone or side chain groups: derived from the heteronuclear NOE, R1, R2, 1chch(dipolar cross-correlation contribution to R1), 2chch(dipolar cross-correlation contribution to R2), and 3J scalar coupling constant values.
1 mM [U-99% 13C; U-99% 15N] Neurotoxin II-1, 0.3 mM sodium azide-2, 10 mM citric acid-3, 20 mM Na2HPO4-4, 95% H2O/5% D2O
1 mM [U-99% 15N] Neurotoxin II-5, 0.3 mM sodium azide-6, 10 mM citric acid-7, 20 mM Na2HPO4-8, 100% D2O
1 mM [U-99% 15N] Neurotoxin II-9, 0.3 mM sodium azide-10, 10 mM citric acid-11, 20 mM Na2HPO4-12, 50% H2O/50% D2O
2 mM Neurotoxin II-13, 0.3 mM sodium azide-14, 100% D2O
13C relaxation, side chain dynamics, molecular dynamics, molecular mechanics force fields, optimization, TOXIN