Experiment: 2N93

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.9 mM [U-98% 13C; U-98% 15N] lcFABP-1, 20 mM sodium phosphate-2, 100 mM sodium chloride-3, 0.02 % sodium azide-4, 50 mM L-Arg-5, 10 % [U-100% 2H] D2O-6, 90 % H2O-7	90% H2O/10% D2O	0.3	5.9	ambient	298
2	3D HNCA	0.9 mM [U-98% 13C; U-98% 15N] lcFABP-1, 20 mM sodium phosphate-2, 100 mM sodium chloride-3, 0.02 % sodium azide-4, 50 mM L-Arg-5, 10 % [U-100% 2H] D2O-6, 90 % H2O-7	90% H2O/10% D2O	0.3	5.9	ambient	298
3	3D HN(CO)CA	0.9 mM [U-98% 13C; U-98% 15N] lcFABP-1, 20 mM sodium phosphate-2, 100 mM sodium chloride-3, 0.02 % sodium azide-4, 50 mM L-Arg-5, 10 % [U-100% 2H] D2O-6, 90 % H2O-7	90% H2O/10% D2O	0.3	5.9	ambient	298
4	3D HNCACB	0.9 mM [U-98% 13C; U-98% 15N] lcFABP-1, 20 mM sodium phosphate-2, 100 mM sodium chloride-3, 0.02 % sodium azide-4, 50 mM L-Arg-5, 10 % [U-100% 2H] D2O-6, 90 % H2O-7	90% H2O/10% D2O	0.3	5.9	ambient	298
5	3D CBCA(CO)NH	0.9 mM [U-98% 13C; U-98% 15N] lcFABP-1, 20 mM sodium phosphate-2, 100 mM sodium chloride-3, 0.02 % sodium azide-4, 50 mM L-Arg-5, 10 % [U-100% 2H] D2O-6, 90 % H2O-7	90% H2O/10% D2O	0.3	5.9	ambient	298
6	3D HN(CA)CO	0.9 mM [U-98% 13C; U-98% 15N] lcFABP-1, 20 mM sodium phosphate-2, 100 mM sodium chloride-3, 0.02 % sodium azide-4, 50 mM L-Arg-5, 10 % [U-100% 2H] D2O-6, 90 % H2O-7	90% H2O/10% D2O	0.3	5.9	ambient	298
7	3D HNCO	0.9 mM [U-98% 13C; U-98% 15N] lcFABP-1, 20 mM sodium phosphate-2, 100 mM sodium chloride-3, 0.02 % sodium azide-4, 50 mM L-Arg-5, 10 % [U-100% 2H] D2O-6, 90 % H2O-7	90% H2O/10% D2O	0.3	5.9	ambient	298
8	3D CC(CO)NH	0.9 mM [U-98% 13C; U-98% 15N] lcFABP-1, 20 mM sodium phosphate-2, 100 mM sodium chloride-3, 0.02 % sodium azide-4, 50 mM L-Arg-5, 10 % [U-100% 2H] D2O-6, 90 % H2O-7	90% H2O/10% D2O	0.3	5.9	ambient	298
9	3D H(CCO)NH	0.9 mM [U-98% 13C; U-98% 15N] lcFABP-1, 20 mM sodium phosphate-2, 100 mM sodium chloride-3, 0.02 % sodium azide-4, 50 mM L-Arg-5, 10 % [U-100% 2H] D2O-6, 90 % H2O-7	90% H2O/10% D2O	0.3	5.9	ambient	298
10	3D HBHA(CO)NH	0.9 mM [U-98% 13C; U-98% 15N] lcFABP-1, 20 mM sodium phosphate-2, 100 mM sodium chloride-3, 0.02 % sodium azide-4, 50 mM L-Arg-5, 10 % [U-100% 2H] D2O-6, 90 % H2O-7	90% H2O/10% D2O	0.3	5.9	ambient	298
11	2D 1H-13C HSQC	0.9 mM [U-98% 13C; U-98% 15N] lcFABP-1, 20 mM sodium phosphate-2, 100 mM sodium chloride-3, 0.02 % sodium azide-4, 50 mM L-Arg-5, 10 % [U-100% 2H] D2O-6, 90 % H2O-7	90% H2O/10% D2O	0.3	5.9	ambient	298
12	3D HCCH-TOCSY	0.9 mM [U-98% 13C; U-98% 15N] lcFABP-1, 20 mM sodium phosphate-2, 100 mM sodium chloride-3, 0.02 % sodium azide-4, 50 mM L-Arg-5, 10 % [U-100% 2H] D2O-6, 90 % H2O-7	90% H2O/10% D2O	0.3	5.9	ambient	298
13	3D HCCH-COSY	0.9 mM [U-98% 13C; U-98% 15N] lcFABP-1, 20 mM sodium phosphate-2, 100 mM sodium chloride-3, 0.02 % sodium azide-4, 50 mM L-Arg-5, 10 % [U-100% 2H] D2O-6, 90 % H2O-7	90% H2O/10% D2O	0.3	5.9	ambient	298
14	3D 1H-15N NOESY	0.9 mM [U-98% 13C; U-98% 15N] lcFABP-1, 20 mM sodium phosphate-2, 100 mM sodium chloride-3, 0.02 % sodium azide-4, 50 mM L-Arg-5, 10 % [U-100% 2H] D2O-6, 90 % H2O-7	90% H2O/10% D2O	0.3	5.9	ambient	298
15	3D 1H-13C NOESY aliphatic	0.9 mM [U-98% 13C; U-98% 15N] lcFABP-1, 20 mM sodium phosphate-2, 100 mM sodium chloride-3, 0.02 % sodium azide-4, 50 mM L-Arg-5, 10 % [U-100% 2H] D2O-6, 90 % H2O-7	90% H2O/10% D2O	0.3	5.9	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	VNMRS	700
2	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing		VnmrJ

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VnmrJ	3.2	Varian
2	processing	VnmrJ	3.2	Varian
3	collection	TopSpin	3.2	Bruker Biospin
4	processing	TopSpin	3.2	Bruker Biospin
5	chemical shift assignment	Sparky	3.114	Goddard
6	data analysis	Sparky	3.114	Goddard
7	structure solution	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read
8	refinement	Amber		Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman

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.