ISDA: 6E5H

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D TOCSY	0.2 mM NA DSS, 0.5 mM NA Designed peptide NC_HEE_D1: Aib turn mutant, 90% H2O/10% D2O	10	90% H2O/10% D2O	4.0	1	275
2	2D COSY	0.2 mM NA DSS, 0.5 mM NA Designed peptide NC_HEE_D1: Aib turn mutant, 90% H2O/10% D2O	10	90% H2O/10% D2O	4.0	1	275
3	2D NOESY	0.2 mM NA DSS, 0.5 mM NA Designed peptide NC_HEE_D1: Aib turn mutant, 90% H2O/10% D2O	10	90% H2O/10% D2O	4.0	1	275

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	700

NMR Refinement

Method	Details	Software
simulated annealing	?	2

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	data analysis	?	Sparky	Goddard
2	structure calculation	2.3	ARIA	Linge, O'Donoghue and Nilges