Experiment: 5UJG

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-13C HSQC	0.5 mM NA ov-GRN12-35_3S peptide, 10 % D2O, 90 % H2O	90% H2O/10% D2O		5	1 atm	290	Bruker AVANCE 600
3	2D 1H-1H TOCSY	0.5 mM NA ov-GRN12-35_3S peptide, 10 % D2O, 90 % H2O	90% H2O/10% D2O		5	1 atm	290	Bruker AVANCE 600
4	2D 1H-1H NOESY	0.5 mM NA ov-GRN12-35_3S peptide, 10 % D2O, 90 % H2O	90% H2O/10% D2O		5	1 atm	290	Bruker AVANCE 600
5	2D 1H-1H COSY	0.5 mM NA ov-GRN12-35_3S peptide, 10 % D2O, 90 % H2O	90% H2O/10% D2O		5	1 atm	290	Bruker AVANCE 600

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

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (target function)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	3.5PL6	Bruker Biospin
4	data analysis	CcpNMR		CCPN
6	data analysis	TALOS		Cornilescu, Delaglio and Bax
8	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
9	chemical shift assignment	CcpNMR		CCPN
10	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich

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.