Experiment: 2JPS

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	2 mM [U-98% 13C; U-98% 15N] NAB2_NTD, 25 mM sodium phosphate, 10 mM sodium chloride, 90% H2O/10% [U-2H] D2O	90% H2O/10% D2O	160	6.0	ambient	300
2	2D 1H-13C HSQC	2 mM [U-98% 13C; U-98% 15N] NAB2_NTD, 25 mM sodium phosphate, 10 mM sodium chloride, 90% H2O/10% [U-2H] D2O	90% H2O/10% D2O	160	6.0	ambient	300
3	2D 1H-13C HSQC CT	2 mM [U-98% 13C; U-98% 15N] NAB2_NTD, 25 mM sodium phosphate, 10 mM sodium chloride, 90% H2O/10% [U-2H] D2O	90% H2O/10% D2O	160	6.0	ambient	300
4	2D 1H-1H NOESY	2 mM [U-98% 13C; U-98% 15N] NAB2_NTD, 25 mM sodium phosphate, 10 mM sodium chloride, 90% H2O/10% [U-2H] D2O	90% H2O/10% D2O	160	6.0	ambient	300
5	2D 1H-1H NOESY 15N filtered in F2	2 mM [U-98% 13C; U-98% 15N] NAB2_NTD, 25 mM sodium phosphate, 10 mM sodium chloride, 90% H2O/10% [U-2H] D2O	90% H2O/10% D2O	160	6.0	ambient	300
6	3D HNCACB	2 mM [U-98% 13C; U-98% 15N] NAB2_NTD, 25 mM sodium phosphate, 10 mM sodium chloride, 90% H2O/10% [U-2H] D2O	90% H2O/10% D2O	160	6.0	ambient	300
7	3D CBCA(CO)NH	2 mM [U-98% 13C; U-98% 15N] NAB2_NTD, 25 mM sodium phosphate, 10 mM sodium chloride, 90% H2O/10% [U-2H] D2O	90% H2O/10% D2O	160	6.0	ambient	300
8	3D HNHAHB	2 mM [U-98% 13C; U-98% 15N] NAB2_NTD, 25 mM sodium phosphate, 10 mM sodium chloride, 90% H2O/10% [U-2H] D2O	90% H2O/10% D2O	160	6.0	ambient	300
9	3D HBHA(CO)NH	2 mM [U-98% 13C; U-98% 15N] NAB2_NTD, 25 mM sodium phosphate, 10 mM sodium chloride, 90% H2O/10% [U-2H] D2O	90% H2O/10% D2O	160	6.0	ambient	300
10	3D HCCH-TOCSY	2 mM [U-98% 13C; U-98% 15N] NAB2_NTD, 25 mM sodium phosphate, 10 mM sodium chloride, 90% H2O/10% [U-2H] D2O	90% H2O/10% D2O	160	6.0	ambient	300
11	3D HCCH-COSY	2 mM [U-98% 13C; U-98% 15N] NAB2_NTD, 25 mM sodium phosphate, 10 mM sodium chloride, 90% H2O/10% [U-2H] D2O	90% H2O/10% D2O	160	6.0	ambient	300
12	3D 1H-15N NOESY	2 mM [U-98% 13C; U-98% 15N] NAB2_NTD, 25 mM sodium phosphate, 10 mM sodium chloride, 90% H2O/10% [U-2H] D2O	90% H2O/10% D2O	160	6.0	ambient	300
13	3D 1H-13C NOESY aliphatic	2 mM [U-98% 13C; U-98% 15N] NAB2_NTD, 25 mM sodium phosphate, 10 mM sodium chloride, 90% H2O/10% [U-2H] D2O	90% H2O/10% D2O	160	6.0	ambient	300
14	3D 1H-13C NOESY aromatic	2 mM [U-98% 13C; U-98% 15N] NAB2_NTD, 25 mM sodium phosphate, 10 mM sodium chloride, 90% H2O/10% [U-2H] D2O	90% H2O/10% D2O	160	6.0	ambient	300

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Bruker	DMX	600
3	Bruker	DRX	500

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	45
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR		Brunger
2	data analysis	Sparky		Goddard
3	refinement	X-PLOR		Brunger

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.