2MBL

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.69 mM [U-100% 13C; U-100% 15N] OR33.017	90% H2O/10% D2O		6.5	ambient	298
2	2D 1H-13C HSQC	0.69 mM [U-100% 13C; U-100% 15N] OR33.017	90% H2O/10% D2O		6.5	ambient	298
3	3D HNCO	0.69 mM [U-100% 13C; U-100% 15N] OR33.017	90% H2O/10% D2O		6.5	ambient	298
4	3D CBCA(CO)NH	0.69 mM [U-100% 13C; U-100% 15N] OR33.017	90% H2O/10% D2O		6.5	ambient	298
5	3D HNCACB	0.69 mM [U-100% 13C; U-100% 15N] OR33.017	90% H2O/10% D2O		6.5	ambient	298
6	3D 1H-13C arom NOESY	0.69 mM [U-100% 13C; U-100% 15N] OR33.017	90% H2O/10% D2O		6.5	ambient	298
7	3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY	0.69 mM [U-100% 13C; U-100% 15N] OR33.017	90% H2O/10% D2O		6.5	ambient	298
8	3D HCCH-TOCSY	0.69 mM [U-100% 13C; U-100% 15N] OR33.017	90% H2O/10% D2O		6.5	ambient	298
9	2D 1H-13C HSQC aliphatic	0.69 mM [U-100% 13C; U-100% 15N] OR33.007	90% H2O/10% D2O		6.5	ambient	298
10	2D 1H-15N HSQC	0.69 mM [U-100% 13C; U-100% 15N] OR33.007_rdc	90% H2O/10% D2O		6.5	ambient	298

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

NMR Refinement
Method	Details	Software
distance geometry, molecular dynamics, simulated annealing, torsion angle 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,peak picking,chemical shift assignment	XEASY		Bartels et al.
13	collection	TopSpin		Bruker Biospin
14	collection	VnmrJ		Varian
15	chemical shift assignment	PINE		Bahrami, Markley, Assadi, and Eghbalnia
16	data analysis	Sparky		Goddard
17	geometry optimization	TALOS+		Shen, Cornilescu, Delaglio and Bax
18	geometry optimization	PALES		PALES (Zweckstetter, Bax)
19	geometry optimization	REDCAT		Valafar, Prestegard
20	structure validation	PSVS		Bhattacharya, Montelione