ISDA: 7ELY

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-15N HSQC	0.5 mM 1H 12C 14N 16X_BCL, 50% acetonitrile/50%H2O	0	50% acetonitrile/50%H2O	7	1	298
2	2D 1H-13C HSQC	0.5 mM 1H 12C 14N 16X_BCL, 50% acetonitrile/50%H2O	0	50% acetonitrile/50%H2O	7	1	298
3	2D 1H-1H TOCSY	0.5 mM 1H 12C 14N 16X_BCL, 50% acetonitrile/50%H2O	0	50% acetonitrile/50%H2O	7	1	298
4	2D 1H-1H NOESY	0.5 mM 1H 12C 14N 16X_BCL, 50% acetonitrile/50%H2O	0	50% acetonitrile/50%H2O	7	1	298
5	2D 1H-1H COSY	0.5 mM 1H 12C 14N 16X_BCL, 50% acetonitrile/50%H2O	0	50% acetonitrile/50%H2O	7	1	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	850

NMR Refinement

Method	Details	Software
simulated annealing	?	1

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	214
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	refinement	?	CNS	Brunger A. T. et.al.
2	chemical shift assignment	?	NMRFAM-SPARKY	Lee W, Tonelli M, Markley JL
3	data analysis	?	NMRPipe	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax