Experiment: 2N6R

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	300 uM [U-99% 13C; U-99% 15N] U4-hexatoxin-Hi1a, 10 uM DSS, 20 mM MES, 0.02 % sodium azide	95% H2O/5% D2O		6.0	ambient	298
2	2D 1H-13C HSQC	300 uM [U-99% 13C; U-99% 15N] U4-hexatoxin-Hi1a, 10 uM DSS, 20 mM MES, 0.02 % sodium azide	95% H2O/5% D2O		6.0	ambient	298
3	3D CBCA(CO)NH	300 uM [U-99% 13C; U-99% 15N] U4-hexatoxin-Hi1a, 10 uM DSS, 20 mM MES, 0.02 % sodium azide	95% H2O/5% D2O		6.0	ambient	298
4	3D HNCO	300 uM [U-99% 13C; U-99% 15N] U4-hexatoxin-Hi1a, 10 uM DSS, 20 mM MES, 0.02 % sodium azide	95% H2O/5% D2O		6.0	ambient	298
5	3D HNCACB	300 uM [U-99% 13C; U-99% 15N] U4-hexatoxin-Hi1a, 10 uM DSS, 20 mM MES, 0.02 % sodium azide	95% H2O/5% D2O		6.0	ambient	298
6	3D 1H-15N NOESY	300 uM [U-99% 13C; U-99% 15N] U4-hexatoxin-Hi1a, 10 uM DSS, 20 mM MES, 0.02 % sodium azide	95% H2O/5% D2O		6.0	ambient	298
7	3D 1H-13C NOESY aliphatic	300 uM [U-99% 13C; U-99% 15N] U4-hexatoxin-Hi1a, 10 uM DSS, 20 mM MES, 0.02 % sodium azide	95% H2O/5% D2O		6.0	ambient	298
8	3D 1H-13C NOESY aromatic	300 uM [U-99% 13C; U-99% 15N] U4-hexatoxin-Hi1a, 10 uM DSS, 20 mM MES, 0.02 % sodium azide	95% H2O/5% D2O		6.0	ambient	298
9	4D HCC(CO)NH-TOCSY	300 uM [U-99% 13C; U-99% 15N] U4-hexatoxin-Hi1a, 10 uM DSS, 20 mM MES, 0.02 % sodium azide	95% H2O/5% D2O		6.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE II	900

NMR Refinement
Method	Details	Software
torsion angle dynamics		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	Lowest energy and best stereochemical properties
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (l)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	processing	TopSpin		Bruker Biospin
3	chemical shift assignment	Sparky		Goddard
4	processing nus data	Rowland_NMR_Toolkit		Hoch JC
5	dihedral angle prediction	TALOS	talos+	Cornilescu, Delaglio and Bax
6	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
7	refinement	CYANA		Guntert, Mumenthaler and Wuthrich

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.