ISDA: 9PHJ

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-1H TOCSY	1 mM peptide, 100 mM SDS, 90% H2O/10% D2O	0	90% H2O/10% D2O	4.0	1	298
2	2D 1H-1H NOESY	1 mM peptide, 100 mM SDS, 90% H2O/10% D2O	0	90% H2O/10% D2O	4.0	1	298
3	2D 1H-13C HSQC	1 mM peptide, 100 mM SDS, 90% H2O/10% D2O	0	90% H2O/10% D2O	4.0	1	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	500

NMR Refinement

Method	Details	Software
simulated annealing	torsion angle dynamics	2

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software

#	Classification	Version	Software Name	Author
5	collection	?	TopSpin	Bruker Biospin
1	processing	2	CcpNmr Analysis	CCPN
2	structure calculation	2	CNS	Brunger, Adams, Clore, Gros, Nilges and Read
3	chemical shift assignment	2	CcpNmr Analysis	CCPN
4	peak picking	2	CcpNmr Analysis	CCPN