ISDA: 7BZA

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-15N HSQC	1.4 mM C24, 0.2 v/v DMSO, 100 mM NaCl, 0.8 v/v H2O, 20% DMSO/80% H2O	100	20% DMSO/80% H2O	6.5	1	298
2	2D 1H-13C HSQC	1.4 mM C24, 0.2 v/v DMSO, 100 mM NaCl, 0.8 v/v H2O, 20% DMSO/80% H2O	100	20% DMSO/80% H2O	6.5	1	298
3	2D 1H-1H TOCSY	1.4 mM C24, 0.2 v/v DMSO, 100 mM NaCl, 0.8 v/v H2O, 20% DMSO/80% H2O	100	20% DMSO/80% H2O	6.5	1	298
4	2D 1H-1H NOESY	1.4 mM C24, 0.2 v/v DMSO, 100 mM NaCl, 0.8 v/v H2O, 20% DMSO/80% H2O	100	20% DMSO/80% H2O	6.5	1	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Agilent	DD2	600

NMR Refinement

Method	Details	Software
simulated annealing	?	4

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	refinement	?	CNS	Brunger A. T. et.al.
2	structure calculation	?	ARIA	Linge, O'Donoghue and Nilges
3	chemical shift assignment	?	CcpNmr Analysis	CCPN
4	refinement	?	X-PLOR NIH	Schwieters, Kuszewski, Tjandra and Clore
5	processing	?	NMRPipe	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax