ISDA: 2KSG

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-15N HSQC	50% [U-99% 2H] TFE-1, 10% [U-99% 2H] D2O-2, 40% H2O-3, trifluoroethanol/water	?	trifluoroethanol/water	4.2	ambient	298
2	3D 1H-15N NOESY	50% [U-99% 2H] TFE-1, 10% [U-99% 2H] D2O-2, 40% H2O-3, trifluoroethanol/water	?	trifluoroethanol/water	4.2	ambient	298
3	3D 1H-15N TOCSY	50% [U-99% 2H] TFE-1, 10% [U-99% 2H] D2O-2, 40% H2O-3, trifluoroethanol/water	?	trifluoroethanol/water	4.2	ambient	298
4	3D HNHA	50% [U-99% 2H] TFE-1, 10% [U-99% 2H] D2O-2, 40% H2O-3, trifluoroethanol/water	?	trifluoroethanol/water	4.2	ambient	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600

NMR Refinement

Method	Details	Software
DGSA-distance geometry simulated annealing	?	1

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	20
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	refinement	?	CNS	Brunger A. T. et.al.
2	structure solution	2.1	CYANA	Guntert, Mumenthaler and Wuthrich