2LGJ

Solution structure of MsPTH

Spectrometer

Experimental method: SOLUTION NMR

Spectrometer ID	Spectrometer maker	Spectrometer model	Spectrometer type	Spectrometer field strength
1	Varian	INOVA	Varian INOVA	600
2	Bruker	AVANCE	Bruker Avance	800

Experiment

experiment id	conditions id	solution id	Experiment type
1	1	1	2D 1H-15N HSQC
10	1	1	3D 1H-15N NOESY
11	1	3	2D 1H-13C HSQC aliphatic
12	1	3	2D 1H-13C HSQC aromatic
13	1	3	3D 1H-13C NOESY aliphatic
14	1	3	2D 1H-13C NOESY aromatic
15	1	2	HB(CBCGCE)HE
16	1	2	HB(CBCGCD)HD
2	1	2	3D HNCACB
3	1	2	3D CBCA(CO)NH
4	1	2	3D HNCA
5	1	2	3D HNCO
6	1	2	3D HN(CA)CO
7	1	2	3D H(CCO)NH
8	1	2	3D C(CO)NH
9	1	2	3D HCCH-TOCSY

NMR Sample

conditions id	NMR sample pH	NMR sample pressure	NMR sample temperature
1	6.5	ambient	303

Conformers

Conformers Calculated Total Number	200
Conformers Submitted Total Number	10