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. 2011 Dec 14;6(12):e28877. doi: 10.1371/journal.pone.0028877

Table 1. NMR Structure Determination Statistics.

Alpha45 in H2O Alpha45 in 1% SDS
A. Restraint Statistics
Intra-residue NOEs 82 163
Sequential NOEs (|i -j| = 1) 42 147
Medium range NOEs (2≤|i -j|≤4) 58 88
Long range NOEs (|i -j|>4) 0 22
Total NOE restraints 182 416
Hydrogen bonds restraints 0 36
Dihedral angle restraints 58 62
Total Restraints 182 515
B. Ensemble Statistics Analysis
RMSD values (Å)
Backbone heavy atoms (helix Ia) 0.26±0.09b 0.17±0.08
All heavy atoms (helix I) 1.26±0.17 0.67±0.13
Backbone heavy atoms (helix IIc) 0.37±0.11d 0.21±0.07
All heavy atoms (helix II) 1.28±0.21 0.95±0.12
Backbone heavy atoms of helices I and II n/a 0.38±0.10
All heavy atoms n/a 0.93± 0.12
Statistics from Ramachandran plot e
Residues in most favored regions (%) 88 83
Residues in additional allowed regions (%) 11 17
Residues in generously allowed regions (%) 0.7 0
Residues in disallowed regions (%) 0.3 0
a

Helix I in SDS includes residues 243 to 254.

b

Helix I in H2O includes 247–253.

c

Helix II in SDS includes residues 264 to 277.

d

Helix II in H2O includes residues 266 to 276.

e

Value averaged for 14 structures.