ISDA: 9FSI

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-13C HSQC	10 mM no RRHdnHdnRF, 95% H2O/5% D2O	50	95% H2O/5% D2O	3.0	1	300
2	2D ROESY	10 mM no RRHdnHdnRF, 95% H2O/5% D2O	50	95% H2O/5% D2O	3.0	1	300
3	2D NOESY	10 mM no RRHdnHdnRF, 95% H2O/5% D2O	50	95% H2O/5% D2O	3.0	1	300
4	2D 1H-1H TOCSY	10 mM no RRHdnHdnRF, 95% H2O/5% D2O	50	95% H2O/5% D2O	3.0	1	300

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600

NMR Refinement

Method	Details	Software
torsion angle dynamics	?	2

NMR Ensemble Information

Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	10
Conformers Submitted Total Number	10
Representative Model	1 (target function)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	refinement	?	TopSpin	Bruker Biospin
2	structure calculation	?	HyperChem	Hypercube
3	chemical shift assignment	?	TopSpin	Bruker Biospin