ISDA: 9XH1

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-15N HSQC	0.5 mM NA-13C; U-15N Cup s 7, 10 % D2O, 90 % H2O, 90% H2O/10% D2O	no salt	90% H2O/10% D2O	3.0	1	298.15
2	2D 1H-13C HSQC aliphatic	0.5 mM NA-13C; U-15N Cup s 7, 10 % D2O, 90 % H2O, 90% H2O/10% D2O	no salt	90% H2O/10% D2O	3.0	1	298.15
3	2D 1H-1H TOCSY	0.5 mM NA-13C; U-15N Cup s 7, 10 % D2O, 90 % H2O, 90% H2O/10% D2O	no salt	90% H2O/10% D2O	3.0	1	298.15
4	2D 1H-1H NOESY	0.5 mM NA-13C; U-15N Cup s 7, 10 % D2O, 90 % H2O, 90% H2O/10% D2O	no salt	90% H2O/10% D2O	3.0	1	298.15
5	3D 1H-15N NOESY	0.5 mM NA-13C; U-15N Cup s 7, 10 % D2O, 90 % H2O, 90% H2O/10% D2O	no salt	90% H2O/10% D2O	3.0	1	298.15
6	3D HNCA	0.5 mM NA-13C; U-15N Cup s 7, 10 % D2O, 90 % H2O, 90% H2O/10% D2O	no salt	90% H2O/10% D2O	3.0	1	298.15

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength

NMR Refinement

Method	Details	Software
torsion angle dynamics	?	7

NMR Ensemble Information

Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (target function)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	collection	6.1C	VNMR	Varian
2	collection	3.2	TopSpin	Bruker Biospin
3	collection	4.1.4	TopSpin	Bruker Biospin
4	processing	8.2	NMRPipe	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
8	chemical shift assignment	3.1113	Sparky	T. D. Goddard and D. G. Kneller,
7	structure calculation	2.1	CYANA	Guntert, Mumenthaler and Wuthrich
6	data analysis	8.2	TALOS+	Yang Shen, Frank Delaglio, Gabriel Cornilescu, and Ad Bax