6E5K

Heterogeneous-Backbone Mimics of a Designed Disulfide-Rich Protein: Aib turn, Aib helix, N-methyl hairpin

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D TOCSY	0.2 mM NA DSS, 1.0 mM NA Designed peptide NC_HEE_D1: Aib turn, Aib helix, N-methyl hairpin mutant	90% H2O/10% D2O	5 mM	4.0	1 atm	275	Bruker AVANCE 700
2	2D NOESY	0.2 mM NA DSS, 1.0 mM NA Designed peptide NC_HEE_D1: Aib turn, Aib helix, N-methyl hairpin mutant	90% H2O/10% D2O	5 mM	4.0	1 atm	275	Bruker AVANCE 700
3	2D COSY	0.2 mM NA DSS, 1.0 mM NA Designed peptide NC_HEE_D1: Aib turn, Aib helix, N-methyl hairpin mutant	90% H2O/10% D2O	5 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	low
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.