Experiment: 2N71

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H TOCSY	0.5 mM CmPI-II	90% H2O/10% D2O	0.02	6.0	ambient	298
2	2D 1H-1H NOESY	0.5 mM CmPI-II	90% H2O/10% D2O	0.02	6.0	ambient	298
3	2D 1H-15N HSQC	1.2 mM [U-99% 15N] CmPI-II	90% H2O/10% D2O	0.02	6.0	ambient	298
4	2D 1H-15N HSQC	0.2 mM [U-99% 13C; U-99% 15N] CmPI-II	90% H2O/10% D2O	0.02	6.0	ambient	298
5	2D 1H-13C HSQC	0.2 mM [U-99% 13C; U-99% 15N] CmPI-II	90% H2O/10% D2O	0.02	6.0	ambient	298
6	3D CBCA(CO)NH	0.2 mM [U-99% 13C; U-99% 15N] CmPI-II	90% H2O/10% D2O	0.02	6.0	ambient	298
7	3D 1H-15N NOESY	1.2 mM [U-99% 15N] CmPI-II	90% H2O/10% D2O	0.02	6.0	ambient	298
8	3D 1H-15N TOCSY	1.2 mM [U-99% 15N] CmPI-II	90% H2O/10% D2O	0.02	6.0	ambient	298
9	3D HNCO	0.2 mM [U-99% 13C; U-99% 15N] CmPI-II	90% H2O/10% D2O	0.02	6.0	ambient	298
10	3D HNCACB	0.2 mM [U-99% 13C; U-99% 15N] CmPI-II	90% H2O/10% D2O	0.02	6.0	ambient	298
11	3D HBHA(CO)NH	0.2 mM [U-99% 13C; U-99% 15N] CmPI-II	90% H2O/10% D2O	0.02	6.0	ambient	298
12	3D HCCH-TOCSY	0.2 mM [U-99% 13C; U-99% 15N] CmPI-II	90% H2O/10% D2O	0.02	6.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
simulated annealing, torsion angle dynamics		ARIA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	200
Conformers Submitted Total Number	15
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	ARIA	1.2	Linge, O'Donoghue and Nilges
2	data analysis	ARIA	1.2	Linge, O'Donoghue and Nilges
3	chemical shift assignment	Sparky		Goddard
4	peak picking	Sparky		Goddard
5	structure solution	CNSSOLVE	1.1	Brunger, Adams, Clore, Gros, Nilges and Read
6	data analysis	TALOS		Cornilescu, Delaglio and Bax
7	structure validation	PSVS		Bhattacharya and Montelione
8	collection	TopSpin		Bruker Biospin
9	processing	TopSpin		Bruker Biospin
10	structure display	MOLMOL		Koradi, Billeter and Wuthrich
11	structure validation	MOLMOL		Koradi, Billeter and Wuthrich
12	refinement	CNSSOLVE		Brunger, Adams, Clore, Gros, Nilges and Read

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.