TABLE 2.

Input for the structure calculation and characterization of the bundle of 20 energy-minimized CYANA conformers representing the NMR structure of nsp1(13-128)

Parameter	Valuea
NOE upper distance limits (intraresidual, short-range, medium-range, long-range)	2,659 (566, 692, 393, 1008)
Dihedral angle constraints	100
Residual target function (Å2)	1.96 ± 0.35
Residual NOE violations
No. ≥0.1Å	28 ± 5
Maximum (Å)	0.19 ± 0.16
Residual dihedral angle violations
Number ≥2.5°	1 ± 1
Maximum (°)	4.66 ± 1.27
Amber energies (kcal/mol)
Total	−3,966.42 ± 91.80
van der Waals	−331.44 ± 14.88
Electrostatic	−4,633.80 ± 89.58
RMSDb from ideal geometry
Bond lengths (Å)	0.0075 ± 0.0002
Bond angles (°)	2.039 ± 0.047
RMSD to the mean coordinates (Å)c
bb (14-74, 85-125)	0.45 ± 0.06
ha (14-74, 85-125)	0.91 ± 0.07
Ramachandran plot statistics (%)d
Most favored regions	73
Additional allowed regions	22
Generously allowed regions	3
Disallowed regions	2

^aExcept for the NOE upper distance limits, dihedral angle constraints, and Ramachandran plot statistics, the average values for the 20 energy-minimized conformers with the lowest residual CYANA target function values and the standard deviations among them are listed.

^bRMSD, root mean square deviation.

^cbb, backbone atoms N, C^α, and C′; ha, all heavy atoms. The numbers in parentheses indicate the residues for which the RMSD was calculated.

^dAs determined by PROCHECK (45).