2LA6

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.83 mM [U-100% 13C; U-100% 15N] HR6430A	95% H2O/5% D2O		6.5	ambient	298
2	2D 1H-13C HSQC	0.794 mM [U-5% 13C; U-100% 15N] HR6430A	95% H2O/5% D2O		6.5	ambient	298
3	3D HNCO	0.83 mM [U-100% 13C; U-100% 15N] HR6430A	95% H2O/5% D2O		6.5	ambient	298
4	3D CBCA(CO)NH	0.83 mM [U-100% 13C; U-100% 15N] HR6430A	95% H2O/5% D2O		6.5	ambient	298
5	3D HNCACB	0.83 mM [U-100% 13C; U-100% 15N] HR6430A	95% H2O/5% D2O		6.5	ambient	298
6	3D 1H-13C arom NOESY	0.83 mM [U-100% 13C; U-100% 15N] HR6430A	95% H2O/5% D2O		6.5	ambient	298
7	3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY	0.83 mM [U-100% 13C; U-100% 15N] HR6430A	95% H2O/5% D2O		6.5	ambient	298
8	3D HCCH-TOCSY	0.83 mM [U-100% 13C; U-100% 15N] HR6430A	95% H2O/5% D2O		6.5	ambient	298
9	3D C(CO)NH	0.83 mM [U-100% 13C; U-100% 15N] HR6430A	95% H2O/5% D2O		6.5	ambient	298
10	3D HBHA(CO)NH	0.83 mM [U-100% 13C; U-100% 15N] HR6430A	95% H2O/5% D2O		6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
distance geometry, torsion angle dynamics, simulated annealing, molecular dynamics		CNS

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
2	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
3	geometry optimization	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
4	refinement	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
5	geometry optimization	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
6	structure solution	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
7	data analysis	AutoStructure	2.1	Huang, Tejero, Powers and Montelione
8	refinement	AutoStructure	2.1	Huang, Tejero, Powers and Montelione
9	data analysis	AutoAssign	2.1	Zimmerman, Moseley, Kulikowski and Montelione
10	chemical shift assignment	AutoAssign	2.1	Zimmerman, Moseley, Kulikowski and Montelione
11	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
12	data analysis	XEASY		Bartels et al.
13	peak picking	XEASY		Bartels et al.
14	chemical shift assignment	XEASY		Bartels et al.
15	collection	TopSpin		Bruker Biospin
16	collection	VnmrJ		Varian
17	data analysis	Sparky		Goddard
18	geometry optimization	TALOS+		Shen, Cornilescu, Delaglio and Bax
19	refinement	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
20	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read