TABLE 1.

NMR and refinement statistics for the ensemble of 20 NarE conformers obtained from PSVS [20]

NMR distance and dihedral restraints
Number of distance restraints
Total NOE	661
Intra-residue	0
Inter-residue	661
Sequential (|i–j| = 1)	265
Medium-range (|i–j| ≤ 4)	139
Long-range (|i–j| > 4)	257
Hydrogen bonds	82
Number of dihedral angle restraints (Talos+ [16]): Total	198
ϕ	99
ψ	99
Structure statistics
Violations
No. distance restraints (>0.5 Å)	0
No. dihedral angle restraints (>5°)	0
Max. dihedral angle violation (°)	4.8
Max. distance restraint violation (Å)	0.36
Deviations from idealized geometry
Bond lengths (Å)	0.007
Bond angles (°)	0.7
Average pairwise RMSD among 20 refined structures (Å) (L5-S10,Y68-E143)
Heavy	1.4
Backbone	0.8
Ramachandran Plot Analysis from Procheck (L5-S10,Y68-E143)
Most favored region	90.1%
Additionally allowed	9.9%
MolProbity Clashscore (Raw score/Z-score)
Raw score	26.90
Z-score	−3.09