Experiment: 2K7H

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	1.2mM Gly m 4, 10-50mM potassium phosphate, 0.02% sodium azide	100% D2O		7.0	ambient	298
2	2D 1H-15N HSQC	0.7-1.5mM [U-99% 15N] Gly m 4, 10-50mM potassium phosphate, 0.02% sodium azide	90% H2O/10% D2O		7.0	ambient	298
3	3D HNHA	0.7-1.5mM [U-99% 15N] Gly m 4, 10-50mM potassium phosphate, 0.02% sodium azide	90% H2O/10% D2O		7.0	ambient	298
4	3D 1H-15N TOCSY	0.7-1.5mM [U-99% 15N] Gly m 4, 10-50mM potassium phosphate, 0.02% sodium azide	90% H2O/10% D2O		7.0	ambient	298
5	3D 1H-15N NOESY	0.7-1.5mM [U-99% 15N] Gly m 4, 10-50mM potassium phosphate, 0.02% sodium azide	90% H2O/10% D2O		7.0	ambient	298
6	3D NNH NOESY	0.7-1.5mM [U-99% 15N] Gly m 4, 10-50mM potassium phosphate, 0.02% sodium azide	90% H2O/10% D2O		7.0	ambient	298
7	3D HNCA	0.7-1.5mM [U-99% 13C; U-99% 15N] Gly m 4, 10-50mM potassium phosphate, 0.02% sodium azide	90% H2O/10% D2O		7.0	ambient	298
8	3D CBCA(CO)NH	0.7-1.5mM [U-99% 13C; U-99% 15N] Gly m 4, 10-50mM potassium phosphate, 0.02% sodium azide	90% H2O/10% D2O		7.0	ambient	298
9	3D H(CCO)NH	0.7-1.5mM [U-99% 13C; U-99% 15N] Gly m 4, 10-50mM potassium phosphate, 0.02% sodium azide	90% H2O/10% D2O		7.0	ambient	298
10	2D 1H-13C HSQC	0.7-1.5mM [U-99% 13C; U-99% 15N] Gly m 4, 10-50mM potassium phosphate, 0.02% sodium azide	90% H2O/10% D2O		7.0	ambient	298
11	3D HCCH-COSY	0.7-1.5mM [U-99% 13C; U-99% 15N] Gly m 4, 10-50mM potassium phosphate, 0.02% sodium azide	90% H2O/10% D2O		7.0	ambient	298
12	3D 1H-13C NOESY	0.7-1.5mM [U-99% 13C; U-99% 15N] Gly m 4, 10-50mM potassium phosphate, 0.02% sodium azide	90% H2O/10% D2O		7.0	ambient	298
13	3D CNH NOESY	0.7-1.5mM [U-99% 13C; U-99% 15N] Gly m 4, 10-50mM potassium phosphate, 0.02% sodium azide	90% H2O/10% D2O		7.0	ambient	298
14	3D HNCO	0.7-1.5mM [U-99% 13C; U-99% 15N] Gly m 4, 10-50mM potassium phosphate, 0.02% sodium azide	90% H2O/10% D2O		7.0	ambient	298
15	3D HNCACB	0.7-1.5mM [U-99% 13C; U-99% 15N] Gly m 4, 10-50mM potassium phosphate, 0.02% sodium azide	90% H2O/10% D2O		7.0	ambient	298
16	3D HBHA(CO)NH	0.7-1.5mM [U-99% 13C; U-99% 15N] Gly m 4, 10-50mM potassium phosphate, 0.02% sodium azide	90% H2O/10% D2O		7.0	ambient	298
17	3D C(CO)NH	0.7-1.5mM [U-99% 13C; U-99% 15N] Gly m 4, 10-50mM potassium phosphate, 0.02% sodium azide	90% H2O/10% D2O		7.0	ambient	298
18	3D HCCH-COSY	0.7-1.5mM [U-99% 13C; U-99% 15N] Gly m 4, 10-50mM potassium phosphate, 0.02% sodium azide	90% H2O/10% D2O		7.0	ambient	298
19	3D HCCH-TOCSY	0.7-1.5mM [U-99% 13C; U-99% 15N] Gly m 4, 10-50mM potassium phosphate, 0.02% sodium azide	90% H2O/10% D2O		7.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	AVANCE	600
3	Bruker	DMX	750

NMR Refinement
Method	Details	Software
simulated annealing		NMRView

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	25
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	peak picking	NMRView	5.2.2	Johnson, One Moon Scientific
2	data analysis	NMRView	5.2.2	Johnson, One Moon Scientific
3	structure solution	X-PLOR NIH	1.2.1	Schwieters, Kuszewski, Tjandra, Clore
4	refinement	X-PLOR NIH	1.2.1	Schwieters, Kuszewski, Tjandra, Clore

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.

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2K7H

NMR solution structure of soybean allergen Gly m 4