ISDA: 2KVF

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-15N HSQC	50 mM [U-99% 2H] acetic acid-1, 20 mM sodium chloride-2, 90% H2O/10% D2O	20	90% H2O/10% D2O	6.0	ambient	298
2	2D 1H-13C HSQC	50 mM [U-99% 2H] acetic acid-1, 20 mM sodium chloride-2, 90% H2O/10% D2O	20	90% H2O/10% D2O	6.0	ambient	298
3	3D CBCA(CO)NH	50 mM [U-99% 2H] acetic acid-1, 20 mM sodium chloride-2, 90% H2O/10% D2O	20	90% H2O/10% D2O	6.0	ambient	298
4	3D HNCACB	50 mM [U-99% 2H] acetic acid-1, 20 mM sodium chloride-2, 90% H2O/10% D2O	20	90% H2O/10% D2O	6.0	ambient	298
5	3D HNCO	50 mM [U-99% 2H] acetic acid-1, 20 mM sodium chloride-2, 90% H2O/10% D2O	20	90% H2O/10% D2O	6.0	ambient	298
6	3D HBHA(CO)NH	50 mM [U-99% 2H] acetic acid-1, 20 mM sodium chloride-2, 90% H2O/10% D2O	20	90% H2O/10% D2O	6.0	ambient	298
7	3D HN(CO)CA	50 mM [U-99% 2H] acetic acid-1, 20 mM sodium chloride-2, 90% H2O/10% D2O	20	90% H2O/10% D2O	6.0	ambient	298
8	3D HCCH-TOCSY	50 mM [U-99% 2H] acetic acid-1, 20 mM sodium chloride-2, 90% H2O/10% D2O	20	90% H2O/10% D2O	6.0	ambient	298
9	3D 1H-15N NOESY	50 mM [U-99% 2H] acetic acid-1, 20 mM sodium chloride-2, 90% H2O/10% D2O	20	90% H2O/10% D2O	6.0	ambient	298
10	3D 1H-13C NOESY	50 mM [U-99% 2H] acetic acid-1, 20 mM sodium chloride-2, 90% H2O/10% D2O	20	90% H2O/10% D2O	6.0	ambient	298
11	2D 1H-1H NOESY	50 mM [U-99% 2H] acetic acid-1, 20 mM sodium chloride-2, 90% H2O/10% D2O	20	90% H2O/10% D2O	6.0	ambient	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength

NMR Refinement

Method	Details	Software
simulated annealing	?	1

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	15
Representative Model	1 (closest to the average)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	structure solution	2.18	X-PLOR	Schwieters, Kuszewski, Tjandra and Clore
2	chemical shift assignment	5	NMRView	Johnson, One Moon Scientific
3	processing	?	NMRPipe	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	data analysis	?	TALOS	Cornilescu, Delaglio and Bax
5	refinement	2.18	X-PLOR	Schwieters, Kuszewski, Tjandra and Clore