2LXE

S4wyild

Spectrometer

Experimental method: SOLUTION NMR

Spectrometer ID	Spectrometer maker	Spectrometer model	Spectrometer type	Spectrometer field strength
1	Bruker	AVANCE	Bruker Avance	600

Experiment

experiment id	conditions id	solution id	Experiment type
1	1	1	2D 1H-15N HSQC
10	1	2	3D C(CO)NH
11	1	2	3D HNCO
12	1	2	3D HNCA
13	1	2	3D HNCACB
14	1	2	3D HN(CO)CA
15	1	2	3D HBHA(CO)NH
16	1	2	3D HN(CA)CO
17	1	2	3D H(CCO)NH
18	1	2	2D 1H-13C HSQC
19	1	2	3D HCCH-TOCSY
2	4	1	2D 1H-15N HSQC
20	1	2	3D HCCH-COSY
21	1	2	3D 1H-13C NOESY aliphatic
22	1	2	3D 1H-13C NOESY aromatic
3	3	1	2D 1H-15N HSQC
4	2	1	2D 1H-15N HSQC
5	5	1	2D 1H-15N HSQC
6	6	1	2D 1H-15N HSQC
7	7	1	2D 1H-15N HSQC
8	1	1	3D 1H-13C NOESY
9	1	2	3D CBCA(CO)NH

NMR Sample

conditions id	NMR sample pH	NMR sample pressure	NMR sample temperature
1	6.5	ambient	298
2	6.5	ambient	308
3	6.5	ambient	303
4	6.5	ambient	313
5	6.5	ambient	293
6	6.5	ambient	288
7	6.5	ambient	283

Conformers

Conformers Calculated Total Number	100
Conformers Submitted Total Number	20