Table 6 Permol parameters used for the generation of distance, angle and hydrogen bond restraints from the NMR Bundle (S₁) and X-ray bundle (S₂^x) which then are used for combination.

Confidence level

99.90%

Selected residues NMR

11–97

Selected residues X-ray

12–49, 56–77, 90–96

Distance range bb

0.18 nm – 1.00 nm

Used Atoms bb

N

Distance range sc

0.5 nm – 1.5 nm

Used Atoms sc

H_δ2, H_δ21, H_δ22, H_δ3, H_ε, H_ε2, H_ε3, H_ε1

Number NMR

2344

Number X-ray

1784

Angles

Selected angles

ψ, φ, χ₁, χ₂, χ₂₁, χ₂₂, χ₃, χ₃₁, χ₃₂, χ₄, χ₅, χ₆

Number NMR

417

Number X-ray

326

Hydrogen bonds

Donators

H_N, H_γ, H_η11, H_η12, H_η22, H_ζ1, H_ζ2, H_ζ3, H_γ1

Acceptors

O, O_δ1, O_δ2, O_ε2, N, N_η1, N_η2, N_δ2

Number NMR

70

Number X-ray

13