ISDA: 12UI

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-1H NOESY	10.5 mg/mL K7 peptide, 98 % w/w H2SO4, 1 mg/mL dimethyl sulfone, 98% H2SO4/2% H2O	18.4	98% H2SO4/2% H2O	0	1	293
2	2D 1H-13C HMQC	10.5 mg/mL K7 peptide, 98 % w/w H2SO4, 1 mg/mL dimethyl sulfone, 98% H2SO4/2% H2O	18.4	98% H2SO4/2% H2O	0	1	293
3	2D 1H-15N HSQC	10.5 mg/mL K7 peptide, 98 % w/w H2SO4, 1 mg/mL dimethyl sulfone, 98% H2SO4/2% H2O	18.4	98% H2SO4/2% H2O	0	1	293
4	3D HNHA	10.5 mg/mL K7 peptide, 98 % w/w H2SO4, 1 mg/mL dimethyl sulfone, 98% H2SO4/2% H2O	18.4	98% H2SO4/2% H2O	0	1	293

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	800

NMR Refinement

Method	Details	Software
na	?	2

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	1000
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software

#	Classification	Version	Software Name	Author
2	structure calculation	?	X-PLOR NIH	Schwieters, Kuszewski, Tjandra and Clore
3	chemical shift assignment	?	CcpNmr Analysis	CCPN