5MMU

NMR solution structure of the major apple allergen Mal d 1

Spectrometer

Experimental method: SOLUTION NMR

Spectrometer ID	Spectrometer maker	Spectrometer model	Spectrometer type	Spectrometer field strength
1	Agilent	Direct Drive		500
2	Bruker	AVANCE II		600

Experiment

experiment id	conditions id	solution id	Experiment type
1	1	1	2D 1H-15N HSQC
10	1	1	3D 1H-13N NOESY
2	1	2	2D 1H-15C HSQC
3	1	2	3D HNCO
4	1	2	3D HNCACB
5	1	2	3D CBCA(CO)NH
6	1	1	3D 1H-15N TOCSY
7	1	2	3D (H)CC(CO)NH-TOCSY
8	1	2	3D HCCH-TOCSY
9	1	2	3D 1H-13C NOESY

NMR Sample

conditions id	NMR sample pH	NMR sample pressure	NMR sample temperature
1	6.9	960	298

Conformers

Conformers Calculated Total Number	100
Conformers Submitted Total Number	20