ISDA: 2H8S

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D NOESY	approximately 1mM Vc1.1, 90% H2O, 10% D2O, pH 3.5	0	90% H2O/10% D2O	3.5	ambient	280
2	2D TOCSY	approximately 1mM Vc1.1, 90% H2O, 10% D2O, pH 3.5	0	90% H2O/10% D2O	3.5	ambient	280
3	DQF-COSY	approximately 1mM Vc1.1, 90% H2O, 10% D2O, pH 3.5	0	90% H2O/10% D2O	3.5	ambient	280
4	E-COSY	approximately 1mM Vc1.1, 90% H2O, 10% D2O, pH 3.5	0	90% H2O/10% D2O	3.5	ambient	280

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength

NMR Refinement

Method	Details	Software
torsion angle dynamics	?	1

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	collection	2.5	XwinNMR	Bruker
2	processing	2.5	XwinNMR	Bruker
3	data analysis	3.110	Sparky	Goddard and Kneller
4	structure solution	1.5	DYANA	Guntert
5	structure solution	1.1	CNS	Brunger
6	refinement	1.1	CNS	Brunger