1VMP

STRUCTURE OF THE ANTI-HIV CHEMOKINE VMIP-II

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D NOESY			0.01	5.4	1 atm	298
2	4D NOESY			0.01	5.4	1 atm	298
3	3D TOCSY			0.01	5.4	1 atm	298
4	HNHA			0.01	5.4	1 atm	298
5	HNHB			0.01	5.4	1 atm	298
6	HACAHB			0.01	5.4	1 atm	298
7	HBHACONH			0.01	5.4	1 atm	298
8	CBCACONH			0.01	5.4	1 atm	298
9	CBCANH			0.01	5.4	1 atm	298
10	HCCHCOSY			0.01	5.4	1 atm	298
11	HCCHTOCSY			0.01	5.4	1 atm	298
12	CC(CO)NH			0.01	5.4	1 atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITYPLUS	600

NMR Refinement
Method	Details	Software
simulated annealing	THE STRUCTURES WERE CALCULATED USING THE SIMULATED ANNEALING PROTOCOL OF NILGES ET AL. (1988) FEBS LETT. 229, 129-136 USING THE PROGRAM XPLOR 3.1 ( BRUNGER) MODIFIED TO INCORPORATE COUPLING CONSTANTS (GARRETT EL AL. (1984) J. MAGN. RESON. SER. B 104, 99-103) AND A CONFORMATIONAL DATA BASE POTENTIAL ( KUSZEWSKI ET AL. (1996) PROTEIN SCI 5, 1067- 1080 AND (1997) J. MAGN. RESON. 125, 171-177).	X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	MINIMIZED MEAN STRUCTURE
Conformers Calculated Total Number	30
Conformers Submitted Total Number	1
Representative Model	1 (n/a)

Additional NMR Experimental Information
Details	MEAN STRUCTURE. THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR SPECTROSCOPY ON 13C, 15N-LABELED VMIP-II

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR	3.1	BRUNGER
2	structure solution	X-PLOR MODIFIED

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.