Experiment: 1H4B

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D-TOCSY			45 mM	6	1 atm	298
2	2D-NOESY			45 mM	6	1 atm	298
3	1H			45 mM	6	1 atm	298
4	15N-HSQC			45 mM	6	1 atm	298
5	1H			45 mM	6	1 atm	298
6	15N-IPAP			45 mM	6	1 atm	298
7	HNHA			45 mM	6	1 atm	298
8	3D-1H			45 mM	6	1 atm	298
9	15N-TOCSY-HSQC			45 mM	6	1 atm	298
10	3D-1H			45 mM	6	1 atm	298
11	15N/1H			45 mM	6	1 atm	298
12	15N- HMQC-NOESY-HSQC			45 mM	6	1 atm	298
13	3D-1H			45 mM	6	1 atm	298
14	13C/1H			45 mM	6	1 atm	298
15	15N- HMQC-NOESY-HSQC			45 mM	6	1 atm	298
16	13C-CTHSQC			45 mM	6	1 atm	298
17	HNCO			45 mM	6	1 atm	298
18	LONG-RANGE H(N)CO			45 mM	6	1 atm	298
19	C(CO)NH			45 mM	6	1 atm	298
20	HNCA			45 mM	6	1 atm	298
21	H(C)CH-COSY			45 mM	6	1 atm	298
22	(H)CCH-COSY			45 mM	6	1 atm	298
23	3D-1H			45 mM	6	1 atm	298
24	13C-NOESY-HSQC			45 mM	6	1 atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	DMX	750

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR 3.851 NIH

NMR Ensemble Information
Conformer Selection Criteria	LOWEST ENERGY
Conformers Calculated Total Number	90
Conformers Submitted Total Number	25
Representative Model	1 (n/a)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR 3.851 NIH	1.2.1	BRUNGER, CLORE, KUSZEWSKI, SCHWIETERS, TJ
2	structure solution	NDEE
3	structure solution	NMRVIEW	5.0.4
4	structure solution	X-PLOR 3.851 NIH	1.2.1

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.