2JSJ

Obestatin in water solution

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	90 % H2O, 10 % [U-100% 2H] D2O	90% H2O/10% D2O		6.5	ambient	300
2	2D 1H-1H TOCSY	90 % H2O, 10 % [U-100% 2H] D2O	90% H2O/10% D2O		6.5	ambient	300
3	2D DQF-COSY	90 % H2O, 10 % [U-100% 2H] D2O	90% H2O/10% D2O		6.5	ambient	300

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600

NMR Refinement
Method	Details	Software
simulated annealing		DYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	50
Conformers Submitted Total Number	29
Representative Model	1 (n/a)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	DYANA		Guntert, Braun and Wuthrich
2	refinement	DYANA		Guntert, Braun and Wuthrich

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.