Table 1.

Summary of NMR data and model calculation statistics^a

Parameter group and parameter	MNV VPg 11-85	FCV VPg 9-79
Restraints
Total no. of restraints	1,248	1,335
No. of NOE-derived restraints	1,176	1,172
No. of unambiguous NOE restraints	618	867
No. of ambiguous NOE restraints	558	305
No. of intraresidual NOE restraints (|i − j| = 0)d	262	373
No. of sequential NOE restraints (|i − j| = 1)d	106	197
No. of medium-range NOE restraints (1 < |i − j| ≤ 4)d	140	153
No. of long-range NOE restraints (|i − j| >4)d	110	144
No. of Ψ/Φ dihedral angle restraints	72	84
No. of HN RDC restraints	-	37
No. of hydrogen bond restraints	-	42
RMSD from exptl restraintsb
Distance (Å)	0.032 ± 0.001	0.057 ± 0.002
Dihedral angle (°)	0.16 ± 0.07	0.755 ± 0.13
NOE/dihedral violations
No. of NOE violations >0.5 Å	0	0.4 ± 0.5
No. of NOE violations >0.3 Å	0.60 ± 0.66	4.55 ± 1.6
No. of dihedral violations >5°	0	0
RMSD from idealized covalent geometryb
Bond (Å)	0.0038 ± 0.0001	0.0058 ± 0.0002
Angle (°)	0.48 ± 0.01	0.76 ± 0.02
Impropers (°)	1.15 ± 0.06	2.01 ± 0.08
Energies (kcal/mol)b
Etotal	−2,673.45 ± 86.02	−2,047.81 ± 71.2
ENOE	59.98 ± 1.84	198.41 ± 15.1
Ebond	17.74 ± 1.38	36.61 ± 2.4
Eangle	78.53 ± 4.10	165.8 ± 10.9
Evdw	−626.53 ± 6.15	−655.064 ± 7.0
Coordinate RMSD (Å)b
Backbone atoms in secondary structure	0.32 ± 0.1	0.17 ± 0.03
All heavy atoms in secondary structure	0.81 ± 0.1	0.54 ± 0.1
All backbone atoms	6.61 ± 1.8	0.36 ± 0.1
All heavy atoms	7.12 ± 1.8	0.66 ± 0.1
Ramachandran plotb,c
Most favored (%)	99.6	82.3
Allowed (%)	0.4	14.4
Disallowed (%)	0	3.3
PDB ID	2M4G	2M4H

^aStructure statistics for MNV VPg 11-85 and FCV VPg 9-79. Averages are given with one standard deviation of the mean.

^bDetermined with an ensemble of the lowest-energy 20 structures which were water refined.

^cRamachandran statistics were calculated using MolProbity (65). These were calculated using the core domains of the proteins as determined by MolProbity (MNV VPg 21-55 and FCV VPg 17-73). PDB ID, Protein Data Bank identification number.