ISDA: 2JNY

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	SIMULTANEOUS HETERONUCLEAR RESOLVED [1H,1H]-NOESY	1.0 mM [U-100% 13C; U-100% 15N] Uncharacterized BCR - label 1, 1.0 mM [U-5% 13C; U-100% 15N] Uncharacterized BCR - label 2, 90% H2O/10% D2O	0.1	90% H2O/10% D2O	6.5	ambient	25
2	GFT (4,3)D HNNCABCA	1.0 mM [U-100% 13C; U-100% 15N] Uncharacterized BCR - label 1, 1.0 mM [U-5% 13C; U-100% 15N] Uncharacterized BCR - label 2, 90% H2O/10% D2O	0.1	90% H2O/10% D2O	6.5	ambient	25
3	GFT (4,3)D CABCA(CO)NHN	1.0 mM [U-100% 13C; U-100% 15N] Uncharacterized BCR - label 1, 1.0 mM [U-5% 13C; U-100% 15N] Uncharacterized BCR - label 2, 90% H2O/10% D2O	0.1	90% H2O/10% D2O	6.5	ambient	25
4	GFT (4,3)D HABCAB(CO)NHN	1.0 mM [U-100% 13C; U-100% 15N] Uncharacterized BCR - label 1, 1.0 mM [U-5% 13C; U-100% 15N] Uncharacterized BCR - label 2, 90% H2O/10% D2O	0.1	90% H2O/10% D2O	6.5	ambient	25
5	GFT (4,3)D HCCH	1.0 mM [U-100% 13C; U-100% 15N] Uncharacterized BCR - label 1, 1.0 mM [U-5% 13C; U-100% 15N] Uncharacterized BCR - label 2, 90% H2O/10% D2O	0.1	90% H2O/10% D2O	6.5	ambient	25

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	750

NMR Refinement

Method	Details	Software
simulated annealing	?	1

NMR Ensemble Information

Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest target function)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	structure solution	2.1	CYANA	Guntert, Mumenthaler and Wuthrich
2	peak picking	?	XEASY	Bartels et al.
3	refinement	1.0	CNS	Brunger, Adams, Clore, Gros, Nilges and Read
4	chemical shift assignment	?	AutoAssign	Zimmerman, Moseley, Kulikowski, Montelione
5	structure solution	?	AutoStructure	Huang, Swapana, Rajan, Ke, Xia, Shukla, Inouye and Montelione