ISDA: 23SS

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-13C HSQC	2.5 mg/mL non label peptide, methanol	0	methanol	7.0	1	298.15
2	2D 1H-1H COSY	2.5 mg/mL non label peptide, methanol	0	methanol	7.0	1	298.15
3	2D 1H-1H TOCSY	2.5 mg/mL non label peptide, methanol	0	methanol	7.0	1	298.15
7	2D 1H-1H NOESY	2.5 mg/mL non label peptide, methanol	0	methanol	7.0	1	298.15
4	2D 1H-1H ROESY	2.5 mg/mL non label peptide, methanol	0	methanol	7.0	1	298.15
5	2D 1H-13C HSQC-TOCSY	2.5 mg/mL non label peptide, methanol	0	methanol	7.0	1	298.15
6	2D 1H-13C HMBC	2.5 mg/mL non label peptide, methanol	0	methanol	7.0	1	298.15

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE NEO	800

NMR Refinement

Method	Details	Software
simulated annealing	?	2

NMR Ensemble Information

Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (target function)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	collection	4.1.4	TopSpin	Bruker Biospin
2	processing	?	CYANA	Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	3.113	Sparky	Goddard
4	peak picking	3.113	Sparky	Goddard
5	processing	4.1.4	TopSpin	Bruker Biospin