TABLE 2.

Structural statistics for NMR solution structures of pYR and cpYR

Parameter	pYR	cpYR
Experimental restraintsa
No. of interproton distance restraints	170	202
No. of intraresidue restraints	39	51
No. of sequential restraints	72	80
No. of medium-range (i − j of <5) restraints	27	27
No. of long-range (i − j of ≥5) restraints	32	44
No. of hydrogen bond restraintsb	4	4
No. of disulfide bond restraints	2	2
No. of dihedral angle restraints (Ψ and Φ)	20	22
RMS deviation from mean (mean ± SD)c
Backbone atoms (residues 22-45)	1.27 ± 0.53	0.72 ± 0.33
Heavy atoms (residues 22-45)	2.53 ± 0.83	2.13 ± 0.65
Stereochemical quality (mean ± SD)d
Residues in most favored Ramachandran region (%)	96.47 ± 4.83	87.50 ± 2.99
Ramachandran outliers (%)	0.29 ± 1.31	0.31 ± 1.40
Unfavorable side chain rotamers (%)	8.82 ± 7.27	11.00 ± 8.72
Clash score, all atoms (no. of overlaps/1,000 atoms)e	13.55 ± 2.30	8.97 ± 3.16
Overall MolProbity score	2.41 ± 0.50	2.74 ± 0.34

^aOnly structurally relevant restraints, as defined by CYANA, are included.

^bTwo restraints were used per hydrogen bond.

^cRMS, root mean square; SD, standard deviation.

^dStereochemical properties were obtained by MolProbity (http://molprobity.biochem.duke.edu).

^eThe clash score is defined as the number of steric overlaps of >0.4 Å per 1,000 atoms.