6C41

The clavanin peptide in the presence of TFE (2,2,2-trifluoroethanol), presented a amphipathic alpha-helices from Phe-2 to Val-22 residues

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H TOCSY	2 mM Clavanin A, 35 % [U-99% 2H] TFE, 10 % [U-99% 2H] D2O, 55 % H2O	trifluoroethanol/water		4.3	ambient	298	Bruker AVANCE 500
2	2D 1H-1H NOESY	2 mM Clavanin A, 35 % [U-99% 2H] TFE, 10 % [U-99% 2H] D2O, 55 % H2O	trifluoroethanol/water		4.3	ambient	298	Bruker AVANCE 500
3	2D 1H-13C HSQC	2 mM Clavanin A, 35 % [U-99% 2H] TFE, 10 % [U-99% 2H] D2O, 55 % H2O	trifluoroethanol/water		4.3	ambient	298	Bruker AVANCE 500
4	2D 1H-15N HMQC	2 mM Clavanin A, 35 % [U-99% 2H] TFE, 10 % [U-99% 2H] D2O, 55 % H2O	trifluoroethanol/water		4.3	ambient	298	Bruker AVANCE 500

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500

NMR Refinement
Method	Details	Software
simulated annealing	refinement in water	X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR		Brunger
2	structure calculation	X-PLOR		Brunger
3	chemical shift assignment	NMRView		Johnson, One Moon Scientific
4	peak picking	NMRView		Johnson, One Moon Scientific
5	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
6	geometry optimization	TALOS		Cornilescu, Delaglio and Bax

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.