Experiment: 7DEH

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-13C; U-15N] Cecropin P1, 40 mM [U-2H] DPC	90% H2O/10% D2O	42 mM	5.0	1 atm	298	Agilent Direct Drive 600
10	2D 1H-13C HSQC	1 mM [U-13C; U-15N] Cecropin P1, 40 mM [U-2H] DPC	90% H2O/10% D2O	42 mM	5.0	1 atm	298	Agilent Direct Drive 600
2	2D 1H-1H NOESY	1 mM [U-13C; U-15N] Cecropin P1, 40 mM [U-2H] DPC	90% H2O/10% D2O	42 mM	5.0	1 atm	298	Agilent Direct Drive 600
11	3D 1H-13C NOESY	1 mM [U-13C; U-15N] Cecropin P1, 40 mM [U-2H] DPC	90% H2O/10% D2O	42 mM	5.0	1 atm	298	Agilent Direct Drive 600
12	3D CBCA(CO)NH	1 mM [U-13C; U-15N] Cecropin P1, 40 mM [U-2H] DPC	90% H2O/10% D2O	42 mM	5.0	1 atm	298	Agilent Direct Drive 600
9	3D C(CO)NH	1 mM [U-13C; U-15N] Cecropin P1, 40 mM [U-2H] DPC	90% H2O/10% D2O	42 mM	5.0	1 atm	298	Agilent Direct Drive 600
6	3D HNCA	1 mM [U-13C; U-15N] Cecropin P1, 40 mM [U-2H] DPC	90% H2O/10% D2O	42 mM	5.0	1 atm	298	Agilent Direct Drive 600
5	3D HNCACB	1 mM [U-13C; U-15N] Cecropin P1, 40 mM [U-2H] DPC	90% H2O/10% D2O	42 mM	5.0	1 atm	298	Agilent Direct Drive 600
3	3D HN(CO)CA	1 mM [U-13C; U-15N] Cecropin P1, 40 mM [U-2H] DPC	90% H2O/10% D2O	42 mM	5.0	1 atm	298	Agilent Direct Drive 600
4	3D HNCO	1 mM [U-13C; U-15N] Cecropin P1, 40 mM [U-2H] DPC	90% H2O/10% D2O	42 mM	5.0	1 atm	298	Agilent Direct Drive 600
7	3D HBHA(CO)NH	1 mM [U-13C; U-15N] Cecropin P1, 40 mM [U-2H] DPC	90% H2O/10% D2O	42 mM	5.0	1 atm	298	Agilent Direct Drive 600
8	3D HCCH-TOCSY	1 mM [U-13C; U-15N] Cecropin P1, 40 mM [U-2H] DPC	90% H2O/10% D2O	42 mM	5.0	1 atm	298	Agilent Direct Drive 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Agilent	Direct Drive	600

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	20
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
2	chemical shift assignment	Sparky		Goddard
3	chemical shift calculation	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	collection	VNMR		Varian

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.