Experiment: 2JVB

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	500 uM [U-100% 15N] GB1-yDcp2	90% H2O/10% D2O		7.0	ambient	298
2	2D 1H-13C HSQC	500 uM [U-100% 13C] GB1-yDcp2	90% H2O/10% D2O		7.0	ambient	298
3	2D 1H-1H TOCSY	500 uM [U-100% 15N] GB1-yDcp2	90% H2O/10% D2O		7.0	ambient	298
4	2D 1H-1H NOESY	500 uM [U-100% 15N] GB1-yDcp2	90% H2O/10% D2O		7.0	ambient	298
5	3D C(CO)NH	500 uM [U-100% 13C, 1H ILV only; U-100% 15N; 100% 2H] GB1-yDcp2	90% H2O/10% D2O		7.0	ambient	298
6	3D HNCO	500 uM [U-100% 13C; U-100% 15N; 80% 2H] GB1-yDcp2	90% H2O/10% D2O		7.0	ambient	298
7	3D HNCA	500 uM [U-100% 13C; U-100% 15N; 80% 2H] GB1-yDcp2	90% H2O/10% D2O		7.0	ambient	298
8	3D HNCACB	500 uM [U-100% 13C; U-100% 15N; 80% 2H] GB1-yDcp2	90% H2O/10% D2O		7.0	ambient	298
9	3D HN(CO)CA	500 uM [U-100% 13C; U-100% 15N; 80% 2H] GB1-yDcp2	90% H2O/10% D2O		7.0	ambient	298
10	3D 1H-15N NOESY	500 uM [U-100% 15N] GB1-yDcp2	90% H2O/10% D2O		7.0	ambient	298
11	3D HN(COCA)CB	500 uM [U-100% 13C; U-100% 15N; 80% 2H] GB1-yDcp2	90% H2O/10% D2O		7.0	ambient	298
12	3D H(CCO)NH	500 uM [U-100% 13C, 1H ILV only; U-100% 15N; 100% 2H] GB1-yDcp2	90% H2O/10% D2O		7.0	ambient	298
13	3D C(CO)NH	500 uM [U-100% 13C, 1H ILV only; U-100% 15N; 100% 2H] GB1-yDcp2	90% H2O/10% D2O		7.0	ambient	298
14	3D 13C edited NOESY	500 uM [U-100% 13C,1H Methyl groups of I L and V; 100% 2H] GB1-yDcp2	90% H2O/10% D2O		7.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	AVANCE	800
3	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	10
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger, A.T. et al.

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.