ISDA: 9Q8T

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-1H TOCSY	1.3 mM synthetic toxin, 90% H2O/10% D2O	0	90% H2O/10% D2O	4.5	1	298
2	2D 1H-1H NOESY	1.3 mM synthetic toxin, 90% H2O/10% D2O	0	90% H2O/10% D2O	4.5	1	298
3	2D 1H-13C HSQC	1.3 mM synthetic toxin, 90% H2O/10% D2O	0	90% H2O/10% D2O	4.5	1	298
4	2D 1H-15N HSQC	1.3 mM synthetic toxin, 90% H2O/10% D2O	0	90% H2O/10% D2O	4.5	1	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III HD	700

NMR Refinement

Method	Details	Software
simulated annealing	?	1

NMR Ensemble Information

Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	250
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	refinement	2.3	ARIA	Linge, O'Donoghue and Nilges
2	structure calculation	?	CNS	Brunger, Adams, Clore, Gros, Nilges and Read
3	chemical shift assignment	?	CcpNmr Analysis	CCPN
4	peak picking	?	CcpNmr Analysis	CCPN