ISDA: 9UPS

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-15N HSQC	0.5 mM [U-100% 13C; U-100% 15N] AcrIE5, 90% H2O/10% D2O	100	90% H2O/10% D2O	7.0	1	298
2	3D CBCA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] AcrIE5, 90% H2O/10% D2O	100	90% H2O/10% D2O	7.0	1	298
3	3D HNCACB	0.5 mM [U-100% 13C; U-100% 15N] AcrIE5, 90% H2O/10% D2O	100	90% H2O/10% D2O	7.0	1	298
4	3D 1H-13C NOESY	0.5 mM [U-100% 13C; U-100% 15N] AcrIE5, 90% H2O/10% D2O	100	90% H2O/10% D2O	7.0	1	298
5	3D 1H-15N NOESY	0.5 mM [U-100% 13C; U-100% 15N] AcrIE5, 90% H2O/10% D2O	100	90% H2O/10% D2O	7.0	1	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	900

NMR Refinement

Method	Details	Software
simulated annealing	?	2

NMR Ensemble Information

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

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	data analysis	?	NMRPipe	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	structure calculation	?	X-PLOR NIH	Schwieters, Kuszewski, Tjandra and Clore
3	chemical shift assignment	?	PIPP	Garrett
4	peak picking	?	PIPP	Garrett