ISDA: 21WB

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-15N HSQC	150 mM sodium chloride, 10 mM 3-(N-Morpholino)propanesulfonic acid, 0.2 mM TCEP, 0.6 mM [U-13C; U-15N] mRAG1NZD, 90% H2O/10% D2O	150	90% H2O/10% D2O	6.5	1	298
2	3D CBCA(CO)NH	150 mM sodium chloride, 10 mM 3-(N-Morpholino)propanesulfonic acid, 0.2 mM TCEP, 0.6 mM [U-13C; U-15N] mRAG1NZD, 90% H2O/10% D2O	150	90% H2O/10% D2O	6.5	1	298
3	3D HNCACB	150 mM sodium chloride, 10 mM 3-(N-Morpholino)propanesulfonic acid, 0.2 mM TCEP, 0.6 mM [U-13C; U-15N] mRAG1NZD, 90% H2O/10% D2O	150	90% H2O/10% D2O	6.5	1	298
4	3D HNCO	150 mM sodium chloride, 10 mM 3-(N-Morpholino)propanesulfonic acid, 0.2 mM TCEP, 0.6 mM [U-13C; U-15N] mRAG1NZD, 90% H2O/10% D2O	150	90% H2O/10% D2O	6.5	1	298
5	3D HN(CA)CO	150 mM sodium chloride, 10 mM 3-(N-Morpholino)propanesulfonic acid, 0.2 mM TCEP, 0.6 mM [U-13C; U-15N] mRAG1NZD, 90% H2O/10% D2O	150	90% H2O/10% D2O	6.5	1	298
6	3D HBHA(CO)NH	150 mM sodium chloride, 10 mM 3-(N-Morpholino)propanesulfonic acid, 0.2 mM TCEP, 0.6 mM [U-13C; U-15N] mRAG1NZD, 90% H2O/10% D2O	150	90% H2O/10% D2O	6.5	1	298
7	3D H(CCO)NH	150 mM sodium chloride, 10 mM 3-(N-Morpholino)propanesulfonic acid, 0.2 mM TCEP, 0.6 mM [U-13C; U-15N] mRAG1NZD, 90% H2O/10% D2O	150	90% H2O/10% D2O	6.5	1	298
8	3D 1H-15N NOESY	150 mM sodium chloride, 10 mM 3-(N-Morpholino)propanesulfonic acid, 0.2 mM TCEP, 0.6 mM [U-13C; U-15N] mRAG1NZD, 90% H2O/10% D2O	150	90% H2O/10% D2O	6.5	1	298
9	3D 1H-15N NOESY	150 mM sodium chloride, 10 mM 3-(N-Morpholino)propanesulfonic acid, 0.2 mM TCEP, 0.6 mM [U-13C; U-15N] mRAG1NZD, 90% H2O/10% D2O	150	90% H2O/10% D2O	6.5	1	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength

NMR Refinement

Method	Details	Software
na	?	6

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (medoid)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	collection	?	TopSpin	Bruker Biospin
2	processing	?	NMRPipe	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	peak picking	1.47	NMRFAM-SPARKY	Woonghee Lee; Marco Tonelli; John L. Markley
4	chemical shift assignment	1.47	NMRFAM-SPARKY	Woonghee Lee; Marco Tonelli; John L. Markley
5	data analysis	1.47	NMRFAM-SPARKY	Woonghee Lee; Marco Tonelli; John L. Markley
6	structure calculation	3.06	X-PLOR NIH	Schwieters, Kuszewski, Tjandra and Clore