2LP2

Solution structure and dynamics of human S100A1 protein modified at cysteine 85 with homocysteine disulfide bond formation in calcium saturated form

Spectrometer

Experimental method: SOLUTION NMR

Spectrometer ID	Spectrometer maker	Spectrometer model	Spectrometer type	Spectrometer field strength
1	Varian	INOVA	Varian INOVA	400
2	Varian	UNITYPLUS	Varian UnityPlus	500
3	Varian	Uniform NMR System	Varian Uniform NMR System	700

Experiment

experiment id	conditions id	solution id	Experiment type
1	1	1	2D 1H-15N HSQC
10	1	1	3D HBHA(CO)NH
11	1	3	3D HCCH-TOCSY
12	1	3	3D 1H-13C NOESY aliphatic
13	1	3	3D 1H-13C NOESY aromatic
14	1	1	3D 1H-15N NOESY
15	1	2	2D 1H-15N HSQC (T1)
16	1	2	2D 1H-15N HSQC (T1)
17	1	2	2D 1H-15N HSQC (T1)
18	1	2	2D 1H-15N HSQC (T2)
19	1	2	2D 1H-15N HSQC (T2)
2	1	1	2D 1H-15N HSQC NH2 only
20	1	2	2D 1H-15N HSQC (T2)
21	1	2	2D 15N-{1H} NOE
22	1	2	2D 15N-{1H} NOE
23	1	2	2D 15N-{1H} NOE
3	1	3	2D 1H-13C HSQC aliphatic
4	1	3	2D 1H-13C HSQC aromatic
5	1	1	3D CBCA(CO)NH
6	1	1	3D C(CO)NH
7	1	1	3D HNCO
8	1	1	3D HNCA
9	1	1	3D HNCACB

NMR Sample

conditions id	NMR sample pH	NMR sample pressure	NMR sample temperature
1	7.2	ambient	310

Conformers

Conformers Calculated Total Number	198
Conformers Submitted Total Number	20