Table 1. KCNQ1 VSD NMR structure statistics.

Structure restraints	XPLOR-NIH*	PDB 6MIE†
Total NOE	958	958
Inter-residue:
Sequential ( | i - j | = 1 )	559	559
Medium-range ( 1 < | i - j | < 5 )	366	366
Long-range ( | i - j | ≥ 5 )	33	33
Hydrogen bonds	55	55
Paramagnetic relaxation enhancement	403	403
Dihedral angle
ϕ	97	97
φ	97	97
Residual dipolar couplings (DHN)	54	54
Structure statistics
Ensemble r.m.s.d. (residues 120–152, 160–239)
Backbone heavy atoms (Å)	1.41	0.96
All heavy atoms (Å)	2.33	1.72
Transmembrane r.m.s.d. (residues 120–142, 160–179, 198–215, 219–239)
Backbone heavy atoms (Å)	0.87	0.97
r.m.s.d. from experimental restraints
Distances (Å)	0.068 ± 0.005	0.150 ± 0.019
Dihedral angles (°)	1.0 ± 0.2	10.3 ± 4.2
Residual dipolar coupling (Hz)	0.92 ± 0.21	3.1 ± 0.6
r.m.s.d. from idealized geometry
Bond lengths (Å)	0.003 ± 0.001	0.005 ± 0.001
Bond angles (°)	0.44 ± 0.01	1.71 ± 0.01
Ramachandran plot (residues 101–152, 160-239)‡
Most favorable (%)	89.3 ± 2.0	89.8 ± 2.8
Additionally allowed (%)	10.0 ± 2.2	8.8 ± 2.3
Generously allowed (%)	0.4 ± 0.8	0.7 ± 0.6
Disallowed (%)	0.3 ± 0.8	0.6 ± 0.7

*'XPLOR-NIH’ describes the statistics for the XPLOR-NIH structure ensemble generated using experimental restraints, prior to the rMD phase of the calculations.

†'MD’ describes the statistics for the structure ensemble (PDB ID: 6MIE) (see Materials and methods).

‡Procheck NMR.