ISDA: 2N7F

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-15N HSQC	10 mM MfVIA, 70% H2O/30% CD3CN	?	70% H2O/30% CD3CN	?	ambient	298
2	2D 1H-13C HSQC	10 mM MfVIA, 70% H2O/30% CD3CN	?	70% H2O/30% CD3CN	?	ambient	298
3	2D 1H-1H TOCSY	10 mM MfVIA, 70% H2O/30% CD3CN	?	70% H2O/30% CD3CN	?	ambient	298
4	2D 1H-1H NOESY	10 mM MfVIA, 70% H2O/30% CD3CN	?	70% H2O/30% CD3CN	?	ambient	298
5	3D 13C HSQC-NOESY	10 mM MfVIA, 70% H2O/30% CD3CN	?	70% H2O/30% CD3CN	?	ambient	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	900

NMR Refinement

Method	Details	Software
molecular 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	structure solution	3.0	CYANA	Guntert, Mumenthaler and Wuthrich
2	peak picking	3.0	CYANA	Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	3.0	CYANA	Guntert, Mumenthaler and Wuthrich
4	chemical shift calculation	3.0	CYANA	Guntert, Mumenthaler and Wuthrich
5	collection	?	TopSpin	Bruker Biospin
6	processing	?	TopSpin	Bruker Biospin
7	structure solution	?	CNS	Brunger, Adams, Clore, Gros, Nilges and Read
8	refinement	?	CNS	Brunger, Adams, Clore, Gros, Nilges and Read
9	chemical shift assignment	?	XEASY	Bartels et al.
10	chemical shift calculation	?	XEASY	Bartels et al.
11	peak picking	?	XEASY	Bartels et al.
12	structure solution	?	XEASY	Bartels et al.
13	data analysis	?	MOLMOL	Koradi, Billeter and Wuthrich