Experiment: 6CHC

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	5 mg/mL JzTx-V toxin peptide, wild type	90% H2O/10% D2O	70 mM	7	760 Torr	298	Bruker AvanceIII 600
2	2D 1H-1H TOCSY	5 mg/mL JzTx-V toxin peptide, wild type	90% H2O/10% D2O	70 mM	7	760 Torr	298	Bruker AvanceIII 500
3	2D 1H-13C HSQC	5 mg/mL JzTx-V toxin peptide, wild type	90% H2O/10% D2O	70 mM	7	760 Torr	298	Bruker AvanceIII 600
4	2D HMBC	5 mg/mL JzTx-V toxin peptide, wild type	90% H2O/10% D2O	70 mM	7	760 Torr	298	Bruker AvanceIII 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AvanceIII	500
2	Bruker	AvanceIII	600

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure calculation	CYANA	3	Guntert, Mumenthaler and Wuthrich
2	chemical shift assignment	SPARKY		Goddard
3	processing	TOPSPIN		Bruker Biospin
4	peak picking	SPARKY		Goddard

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.