ISDA: 9VHO

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-13C HSQC	0.6 mM NA- Keratin 14 120 - 144 peptide fragment (R125H), 50 mM NA- sodium phosphate, 100 mM NA- sodium chloride, 90% H2O/10% D2O	150	90% H2O/10% D2O	6.0	1	298
2	2D 1H-1H NOESY	0.6 mM NA- Keratin 14 120 - 144 peptide fragment (R125H), 50 mM NA- sodium phosphate, 100 mM NA- sodium chloride, 90% H2O/10% D2O	150	90% H2O/10% D2O	6.0	1	298
3	2D 1H-1H TOCSY	0.6 mM NA- Keratin 14 120 - 144 peptide fragment (R125H), 50 mM NA- sodium phosphate, 100 mM NA- sodium chloride, 90% H2O/10% D2O	150	90% H2O/10% D2O	6.0	1	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	950

NMR Refinement

Method	Details	Software
simulated annealing	?	5

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	chemical shift assignment	?	NMRView	Johnson, One Moon Scientific
2	structure calculation	?	CYANA	Guntert, Mumenthaler and Wuthrich
3	processing	?	NMRPipe	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	peak picking	?	NMRView	Johnson, One Moon Scientific
5	refinement	?	Amber	Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman