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Comparison of experimental and MD results obtained for the peptide dihedral angles φ, ψ and the average transition coupling β, as well as for the correlation time τ and amplitude d of the cross-relaxation correlation function
| Structural
parameters
|
Dynamical parameters
|
|||||
|---|---|---|---|---|---|---|
| φ (°) | ψ (°) | β (cm−1) | τ (fs) | d (cm−1) | ||
| Experiment | −60 | 140 | 6 | 110 ± 20 | 5.2 ± 0.5 | |
| Theory | −68 | 141 | 5 | 120 | 4.1 | |
