ISDA: 6AK0

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-15N HSQC	4 mg/mL specialicin, DMSO	0	DMSO	0	1	298
2	2D 1H-13C HSQC	4 mg/mL specialicin, DMSO	0	DMSO	0	1	298
3	2D 1H-13C HMBC	4 mg/mL specialicin, DMSO	0	DMSO	0	1	298
4	2D 1H-1H TOCSY	4 mg/mL specialicin, DMSO	0	DMSO	0	1	298
5	2D DQF-COSY	4 mg/mL specialicin, DMSO	0	DMSO	0	1	298
6	2D 1H-1H NOESY	4 mg/mL specialicin, DMSO	0	DMSO	0	1	298
7	2D 1H-1H TOCSY	4 mg/mL specialicin, DMSO	0	DMSO	0	1	298
8	2D 1H-1H NOESY	4 mg/mL specialicin, DMSO	0	DMSO	0	1	298
9	2D 1H-15N HSQC	4 mg/mL specialicin, DMSO	0	DMSO	0	1	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength

NMR Refinement

Method	Details	Software
simulated annealing	?	1

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	300
Conformers Submitted Total Number	15
Representative Model	1 (lowest energy)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	refinement	1.1	CNS	BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ
2	structure solution	?	Sparky	?
3	structure solution	?	TopSpin	?
4	structure solution	3.5	TopSpin	?