TABLE 1.

Structural statistics

ConstraintValue or no. of occurrences
NOEs1,562
    Intraresidual (i, i)673
    Sequential (i, i+1)255
    Intermediate range
        (i, i+2)68
        (i, i+3)116
        (i, i+4)41
    Long range (i,j with j > i+4)409
Dihedral angle restraints from J couplings
    φ angles from 3JHN-Hα78
H bonds from H(N)CO main chain23
φ/ψ restraints from Cα chemical shifts103
Structural statistics for the 16 lowest energy structures (from 440 calculated structures)
    NOE violations of >0.05 nm43
    Maximum NOE violation (nm)0.062
    Violation of dihedral angle restraints of >2.5°0
    Maximum violation of dihedral angle restraints (°)1.9
    Minimal target function (structure 1)24.4
    Maximal target function (structure 16)26.5
    RMSDs relative to the mean structure
        Amino acids 1 to 88 (backbone heavy atomsa) (nm)0.0156 ± 0.008
        Amino acids 1 to 88 (all nonhydrogen atoms) (nm)0.0535 ± 0.013
  • a NH, Cα, and C′ atoms of the backbone.