ISDA: 9Q70

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-15N HSQC	0.5 mM [U-99% 13C; U-99% 15N] Liver Fatty Acid-Binding Protein (LFABP), 95% H2O/5% D2O	0.5	95% H2O/5% D2O	7	1	298
2	2D 1H-13C HSQC	0.5 mM [U-99% 13C; U-99% 15N] Liver Fatty Acid-Binding Protein (LFABP), 95% H2O/5% D2O	0.5	95% H2O/5% D2O	7	1	298
3	3D HNCACB	0.5 mM [U-99% 13C; U-99% 15N] Liver Fatty Acid-Binding Protein (LFABP), 95% H2O/5% D2O	0.5	95% H2O/5% D2O	7	1	298
4	3D CBCA(CO)NH	0.5 mM [U-99% 13C; U-99% 15N] Liver Fatty Acid-Binding Protein (LFABP), 95% H2O/5% D2O	0.5	95% H2O/5% D2O	7	1	298
5	3D HNCO	0.5 mM [U-99% 13C; U-99% 15N] Liver Fatty Acid-Binding Protein (LFABP), 95% H2O/5% D2O	0.5	95% H2O/5% D2O	7	1	298
6	3D HN(CO)CA	0.5 mM [U-99% 13C; U-99% 15N] Liver Fatty Acid-Binding Protein (LFABP), 95% H2O/5% D2O	0.5	95% H2O/5% D2O	7	1	298
7	3D H(CCO)NH	0.5 mM [U-99% 13C; U-99% 15N] Liver Fatty Acid-Binding Protein (LFABP), 95% H2O/5% D2O	0.5	95% H2O/5% D2O	7	1	298
8	3D C(CO)NH	0.5 mM [U-99% 13C; U-99% 15N] Liver Fatty Acid-Binding Protein (LFABP), 95% H2O/5% D2O	0.5	95% H2O/5% D2O	7	1	298
9	3D HCCH-TOCSY	0.5 mM [U-99% 13C; U-99% 15N] Liver Fatty Acid-Binding Protein (LFABP), 95% H2O/5% D2O	0.5	95% H2O/5% D2O	7	1	298
10	3D 1H-15N NOESY	0.5 mM [U-99% 13C; U-99% 15N] Liver Fatty Acid-Binding Protein (LFABP), 95% H2O/5% D2O	0.5	95% H2O/5% D2O	7	1	298
11	3D 1H-13C NOESY	0.5 mM [U-99% 13C; U-99% 15N] Liver Fatty Acid-Binding Protein (LFABP), 95% H2O/5% D2O	0.5	95% H2O/5% D2O	7	1	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength

NMR Refinement

Method	Details	Software
distance geometry	?	6

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	20
Conformers Submitted Total Number	15
Representative Model	1 (closest to the average)

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	?	Poky	Manthey, Tonelli, Clos II, Rahimi, Markley and Lee
4	chemical shift assignment	?	Poky	Manthey, Tonelli, Clos II, Rahimi, Markley and Lee
5	structure calculation	?	PONDEROSA-C/S	Lee W, Stark JL, Markley JL
6	refinement	?	Poky	Manthey, Tonelli, Clos II, Rahimi, Markley and Lee