2LEF

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	CT-HNCA			10 mM KCL	6.7	1 atm	303
2	CBCA(CO)NH			10 mM KCL	6.7	1 atm	303
3	HNCACB			10 mM KCL	6.7	1 atm	303
4	C(CO)NH-TOCSY			10 mM KCL	6.7	1 atm	303
5	HCCH-COSY			10 mM KCL	6.7	1 atm	303
6	HCCH-TOCSY			10 mM KCL	6.7	1 atm	303
7	(15N)3D NOESY-HSQC			10 mM KCL	6.7	1 atm	303
8	(13C)3D NOESY-HSQC			10 mM KCL	6.7	1 atm	303
9	(13C/13C)4D HMQC-NOESY-HMQC			10 mM KCL	6.7	1 atm	303
10	2D 13C/15N DOUBLE HALF-FILTERED NOESY			10 mM KCL	6.7	1 atm	303
11	3D 13C-SELECTED(W1			10 mM KCL	6.7	1 atm	303
12	W2) 12C-FILTERED (W3) NOESY			10 mM KCL	6.7	1 atm	303
13	2D 1H NOESY			10 mM KCL	6.7	1 atm	303
14	AROMATIC 13C CT-HSQC			10 mM KCL	6.7	1 atm	303
15	HNCA-J			10 mM KCL	6.7	1 atm	303
16	HNHA			10 mM KCL	6.7	1 atm	303
17	HNHB			10 mM KCL	6.7	1 atm	303
18	HACAHB-COSY			10 mM KCL	6.7	1 atm	303
19	HMBC			10 mM KCL	6.7	1 atm	303
20	3D LRCC			10 mM KCL	6.7	1 atm	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AMX500	500
2	Bruker	AMX600	600
3	Bruker	DMX750	750

NMR Refinement
Method	Details	Software
DG IN TORSION SPACE (DIANA) AND DYNAMICAL SIMULATED ANNEALING	REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE	Amber

NMR Ensemble Information
Conformer Selection Criteria	CONSTRAINTS VIOLATION, AMBER ENERGIES
Conformers Calculated Total Number	28
Conformers Submitted Total Number	12
Representative Model	3 (n/a)

Additional NMR Experimental Information
Details	PRESSURE: 1 ATM SOLVENT SYSTEM: 90%H2O/10%D2O,

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Amber		PEARLMAN,CASE,CALDWELL,ROSS,CHEATHAM, FERGUSON,SEIBEL,SINGH,WEINER,KOLLMAN
2	structure solution	Felix
3	structure solution	DIANA
4	structure solution	Amber