ISDA: 2KMI

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-15N HSQC	1.0 mM [U-13C; U-15N] mesd12-155, 90% H2O/10% D2O	?	90% H2O/10% D2O	7	ambient	303
2	3D 1H-15N NOESY	1.0 mM [U-13C; U-15N] mesd12-155, 90% H2O/10% D2O	?	90% H2O/10% D2O	7	ambient	303
3	3D CBCA(CO)NH	1.0 mM [U-13C; U-15N] mesd12-155, 90% H2O/10% D2O	?	90% H2O/10% D2O	7	ambient	303
4	3D HNCACB	1.0 mM [U-13C; U-15N] mesd12-155, 90% H2O/10% D2O	?	90% H2O/10% D2O	7	ambient	303
5	3D HCCH-TOCSY	1.0 mM [U-13C; U-15N] mesd12-155, 90% H2O/10% D2O	?	90% H2O/10% D2O	7	ambient	303

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement

Method	Details	Software
simulated annealing	?	1

NMR Ensemble Information

Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	20
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	refinement	?	CYANA	Guntert, Mumenthaler and Wuthrich
2	chemical shift assignment	?	PIPP	Garrett
3	chemical shift assignment	?	NMRView	Johnson, One Moon Scientific