ISDA: 5IM8

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	3D HNCACB	50 mM TRIS, 10 mM beta-mercaptoethanol, 0.2 % sodium azide, 90% H2O/10% D2O	0	90% H2O/10% D2O	7.8	1	37
2	3D HNCO	50 mM TRIS, 10 mM beta-mercaptoethanol, 0.2 % sodium azide, 90% H2O/10% D2O	0	90% H2O/10% D2O	7.8	1	37
3	3D 1H-15N NOESY	50 mM TRIS, 10 mM beta-mercaptoethanol, 0.2 % sodium azide, 90% H2O/10% D2O	0	90% H2O/10% D2O	7.8	1	37
4	3D 1H-13C NOESY	50 mM TRIS, 10 mM beta-mercaptoethanol, 0.2 % sodium azide, 90% H2O/10% D2O	0	90% H2O/10% D2O	7.8	1	37
6	3D HCCH-TOCSY	50 mM TRIS, 10 mM beta-mercaptoethanol, 0.2 % sodium azide, 90% H2O/10% D2O	0	90% H2O/10% D2O	7.8	1	37

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Agilent	Direct Drive	600

NMR Refinement

Method	Details	Software
simulated annealing	?	1

NMR Ensemble Information

Conformer Selection Criteria	target function
Conformers Calculated Total Number	60
Conformers Submitted Total Number	20
Representative Model	1 (target function)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	refinement	?	CYANA	Guntert, Mumenthaler and Wuthrich
2	structure calculation	?	CYANA	Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	?	Sparky	Goddard
4	peak picking	?	Sparky	Goddard