Table 2.

NMR structure statistics for Rgl2^a.

Quantity
Assigned 1H/13C/15N chemical shifts	305/256/56
NOE distance restraintsb	866/281/777
Max. distance restraint violation (Å)	0.13 ± 0.01
Deviations from idealised geometry:
Bond lengths (Å)	0.0138 ± 0.0001
Bond angles (º)	1.81 ± 0.03
AMBER energy (kcal/mol)	−3624.25 ± 78.09
AMBER vdW energy (kcal/mol)	−279.71 ± 12.49
Ramachandran plot statisticsc (%)	89.5/10.5/0.1/0
Backbone RMSD (Å)d	0.42 ± 0.05
All heavy atom RMSD (Å)d	0.84 ± 0.06
Backbone RMSD to the reference (Å)e	0.91
All heavy atom RMSD to the reference (Å)e	1.68

^aWhere applicable, the average value and the SD over the 20 energy-refined conformers obtained by the program OPALp 2.1 in the presence of the experimental restraints. CYANA calculations were started from 100 conformers with random torsion angle values, simulated annealing with 10,000 torsion angle dynamics steps was applied.

^bShort/medium/long-range distance restraints derived from NOESY spectra.

^cPercentage of residues in the most favoured/additionally allowed/generously allowed/disallowed regions of the Ramachandran plot according the program PROCHECK.

^dRMSD to the mean structure for residues 649–657, and 665–732.

^eRMSD between the closest structure to the reference among the ensemble conformations and the reference structure (the crystal structure of the KRas4B^G12V:Rgl2 complex).