Table 1.

Solution NMR restraints and structural statistics for the 20 lowest energy conformations of the 420-478 region of the Aα406-483 fragment

Restraints	Number	Average rmsd
NOE distance restraints	297	0.054 ± 0.004 Å
Long-range NOEs	24
Ambiguous NOEs	28
Violations > 0.5 Å	0
Backbone dihedral angle restraints	50	0.407 ± 0.026 °
Residual dipolar coupling restraints	71
Hairpin	32	2.11 ± 0.197 Hz
Othera	39	0.773 ± 0.139 Hz
Hydrogen bonds (hairpin)	11	0.021 ± 0.003Å
Structural Statisticsb	Atomic Pairwise rmsd (Å)
Backbone (420–478)	2.40
Heavy (420–478)	3.32
Backbone (hairpin; 423–447)	0.78
Backbone (loose-hairpin; 455–478)	2.60
Ramachandran Statistics	Percent of Total
Residues in favored regions	83.7%
Generously allowed	10.4%
Disallowed	5.9%

^aUsing a half-open potential (58).

^bBackbone rmsd was calculated based on backbone amide N, CA, C′, and O atoms.

Heavy atom rmsd was calculated based on all C, N, S, and O atoms.