ISDA: 9WPS

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	3D_13C,15N-SEPARATED_NOESY	1.0 mM [U-99% 13C; U-99% 15N] mouse HBS1L N-terminal domain, 1.0 mM [U-99% 13C; U-99% 15N] Ubiquitin, 20 mM non sodium phosphate, 100 mM non NaCL, 0.02 % non NaN3, 90% H2O/10% D2O	120	90% H2O/10% D2O	6.0	1	298
2	3D CBCA(CO)NH,HNCACB	1.0 mM [U-99% 13C; U-99% 15N] mouse HBS1L N-terminal domain, 1.0 mM [U-99% 13C; U-99% 15N] Ubiquitin, 20 mM non sodium phosphate, 100 mM non NaCL, 0.02 % non NaN3, 90% H2O/10% D2O	120	90% H2O/10% D2O	6.0	1	298
3	3D HCCH-COSY,TOCSY	1.0 mM [U-99% 13C; U-99% 15N] mouse HBS1L N-terminal domain, 1.0 mM [U-99% 13C; U-99% 15N] Ubiquitin, 20 mM non sodium phosphate, 100 mM non NaCL, 0.02 % non NaN3, 90% H2O/10% D2O	120	90% H2O/10% D2O	6.0	1	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength

NMR Refinement

Method	Details	Software
simulated annealing	?	1

NMR Ensemble Information

Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	refinement	24	Amber	Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman
2	structure calculation	2.1	CYANA	Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	0.863	KUJIRA	N. Kobayashi, T. Kigawa, S. Yokoyama
4	peak picking	5.0.4	NMRView	Johnson, One Moon Scientific
5	processing	2007	NMRPipe	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
6	geometry optimization	2007	TALOS	Cornilescu, Delaglio and Bax