ISDA: 2L7S

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-1H TOCSY	0.33 mM AM, 20 mM sodium phosphate, 23 mM [U-2H] SDS, 90 % H2O, 10 % [U-99% 2H] D2O, 90% H2O/10% D2O	0	90% H2O/10% D2O	7.5	ambient	298
2	2D 1H-1H NOESY	0.33 mM AM, 20 mM sodium phosphate, 23 mM [U-2H] SDS, 90 % H2O, 10 % [U-99% 2H] D2O, 90% H2O/10% D2O	0	90% H2O/10% D2O	7.5	ambient	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800

NMR Refinement

Method	Details	Software
simulated annealing, molecular dynamics	Energy minimization	1

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	structure solution	2.1	CYANA	Guntert, Mumenthaler and Wuthrich
2	refinement	2.1	CYANA	Guntert, Mumenthaler and Wuthrich
3	refinement	8	Amber	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm
4	energy minimization	8	Amber	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm