ISDA: 38JM

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-15N HSQC	590 uM [U-100% 13C; U-100% 15N] TBPHF6-11, 90% H2O/10% D2O	100	90% H2O/10% D2O	6.5	1	298
2	3D HNCA	590 uM [U-100% 13C; U-100% 15N] TBPHF6-11, 90% H2O/10% D2O	100	90% H2O/10% D2O	6.5	1	298
3	3D HNCACB	590 uM [U-100% 13C; U-100% 15N] TBPHF6-11, 90% H2O/10% D2O	100	90% H2O/10% D2O	6.5	1	298
4	3D HNCO	590 uM [U-100% 13C; U-100% 15N] TBPHF6-11, 90% H2O/10% D2O	100	90% H2O/10% D2O	6.5	1	298
5	3D CBCA(CO)NH	590 uM [U-100% 13C; U-100% 15N] TBPHF6-11, 90% H2O/10% D2O	100	90% H2O/10% D2O	6.5	1	298
6	3D 1H-15N NOESY	590 uM [U-100% 13C; U-100% 15N] TBPHF6-11, 90% H2O/10% D2O	100	90% H2O/10% D2O	6.5	1	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III HD	800

NMR Refinement

Method	Details	Software
molecular dynamics	?	4

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	30000
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	chemical shift assignment	?	NMRFAM-SPARKY	Lee, Markley
2	structure calculation	?	Rosetta	DiMaio, Leaver-Fay, Bradley, Baker and Andre
3	processing	?	NMRPipe	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	refinement	?	GROMACS	Lindahl