Experiment: 6E5H

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
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 mM	4.0	1 atm	275	Bruker AVANCE 700
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 mM	4.0	1 atm	275	Bruker AVANCE 700
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 mM	4.0	1 atm	275	Bruker AVANCE 700

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	700

NMR Refinement
Method	Details	Software
simulated annealing		ARIA

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	ARIA	2.3	Linge, O'Donoghue and Nilges

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.