ISDA: 9Z8J

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	1H NMR with water suppression	10 mg/mL Gelatinamin A, 90% H2O/10% D2O	0.1	90% H2O/10% D2O	7	1	298
2	2D 1H-1H TOCSY	10 mg/mL Gelatinamin A, 90% H2O/10% D2O	0.1	90% H2O/10% D2O	7	1	298
3	2D 1H-1H NOESY	10 mg/mL Gelatinamin A, 90% H2O/10% D2O	0.1	90% H2O/10% D2O	7	1	298
4	2D 1H-15N HSQC	10 mg/mL Gelatinamin A, 90% H2O/10% D2O	0.1	90% H2O/10% D2O	7	1	298
5	2D 1H-13C HSQC	10 mg/mL Gelatinamin A, 90% H2O/10% D2O	0.1	90% H2O/10% D2O	7	1	298
6	3D 1H-13C HSQC-TOCSY	10 mg/mL Gelatinamin A, 90% H2O/10% D2O	0.1	90% H2O/10% D2O	7	1	298
8	3D 1H-15N HSQC-TOCSY	10 mg/mL Gelatinamin A, 90% H2O/10% D2O	0.1	90% H2O/10% D2O	7	1	298
9	3D 1H-13C HSQC-NOESY	10 mg/mL Gelatinamin A, 90% H2O/10% D2O	0.1	90% H2O/10% D2O	7	1	298
10	3D 1H-15N HSQC-NOESY	10 mg/mL Gelatinamin A, 90% H2O/10% D2O	0.1	90% H2O/10% D2O	7	1	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	950

NMR Refinement

Method	Details	Software
molecular dynamics	MMFF94 using Avogadro	2

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	chemical shift assignment	?	MestreLab (Mnova / MestReNova / MestReC)	MestreLab
2	structure calculation	2.1	CYANA	Guntert, Mumenthaler and Wuthrich