ISDA: 6QAN

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D TOCSY	1.0 mM N.BHV, 90% H2O/10% D2O	50	90% H2O/10% D2O	6.5	1	298
7	2D NOESY	1.0 mM N.BHV, 90% H2O/10% D2O	50	90% H2O/10% D2O	6.5	1	298
8	2D DQF-COSY	1.0 mM N.BHV, 90% H2O/10% D2O	50	90% H2O/10% D2O	6.5	1	298
9	2D ROESY	1.0 mM N.BHV, 90% H2O/10% D2O	50	90% H2O/10% D2O	6.5	1	298
2	2D TOCSY	1.0 mM N.BHV, 90% H2O/10% D2O	50	90% H2O/10% D2O	6.5	1	298
3	2D NOESY	1.0 mM N.BHV, 90% H2O/10% D2O	50	90% H2O/10% D2O	6.5	1	298
4	2D 1H-15N HSQC	1.0 mM N.BHV, 90% H2O/10% D2O	50	90% H2O/10% D2O	6.5	1	298
5	2D 1H-13C HSQC aliphatic	1.0 mM N.BHV, 90% H2O/10% D2O	50	90% H2O/10% D2O	6.5	1	298
6	2D 1H-13C HSQC aromatic	1.0 mM N.BHV, 90% H2O/10% D2O	50	90% H2O/10% D2O	6.5	1	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength

NMR Refinement

Method	Details	Software
molecular dynamics	?	6

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	18
Representative Model	1 (lowest energy)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	chemical shift assignment	3.114	Sparky	Goddard
2	processing	?	NMRPipe	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	peak picking	?	Sparky	Goddard
4	data analysis	?	Sparky	Goddard
5	structure calculation	?	CYANA	Guntert, Mumenthaler and Wuthrich
6	refinement	?	Amber	Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman