ISDA: 6A5I

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-1H TOCSY	2.0 mM PPTI, 90% H2O/10% D2O	0	90% H2O/10% D2O	4.0	1	293
2	2D DQF-COSY	2.0 mM PPTI, 90% H2O/10% D2O	0	90% H2O/10% D2O	4.0	1	293
3	2D 1H-1H NOESY	2.0 mM PPTI, 90% H2O/10% D2O	0	90% H2O/10% D2O	4.0	1	293
4	2D 1H-13C HSQC	2.0 mM PPTI, 90% H2O/10% D2O	0	90% H2O/10% D2O	4.0	1	293

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500

NMR Refinement

Method	Details	Software
simulated annealing	?	2

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	900
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	chemical shift assignment	?	Sparky	Goddard
2	structure calculation	?	ARIA	Linge, O'Donoghue and Nilges