1HO9

BEST 20 NMR CONFORMERS OF D130I MUTANT T3-I2, A 32 RESIDUE PEPTIDE FROM THE ALPHA 2A ADRENERGIC RECEPTOR

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	0.9 mM PEPTIDE NATURAL ABUNDANCE; 460 mM D38- DODECYLPHOSPHOCHOLINE, 50 mM NACL, 10 mM NAH2PO4, PH 4.5	90% H2O/10% D2O	50 mM NACL	4.50		303.00
2	2D TOCSY	0.9 mM PEPTIDE NATURAL ABUNDANCE; 460 mM D38- DODECYLPHOSPHOCHOLINE, 50 mM NACL, 10 mM NAH2PO4, PH 4.5	90% H2O/10% D2O	50 mM NACL	4.50		303.00
3	2D COSY	0.9 mM PEPTIDE NATURAL ABUNDANCE; 460 mM D38- DODECYLPHOSPHOCHOLINE, 50 mM NACL, 10 mM NAH2PO4, PH 4.5	90% H2O/10% D2O	50 mM NACL	4.50		303.00

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	800

NMR Refinement
Method	Details	Software
SIMULATED ANNEALING IN TORSION ANGLE SPACE		DYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	DYANA		Guntert
2	data analysis	XEASY		Bartels
3	processing	NMRPipe		Delaglio
4	data analysis	NMRView		Johnson
5	data analysis	SPSCAN		Glaser
6	refinement	DYANA		Guntert

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.