ISDA: 9Y13

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-15N HSQC	0.6 mM [U-98% 13C; U-98% 15N] Spikemoss TZF single polypeptide domain, 2 mM beta-mercaptoethanol, 100 mM potassium chloride, 20 mM sodium phosphate, 95% H2O/5% D2O	0.1	95% H2O/5% D2O	6.2	1	298
2	3D HNCO	0.6 mM [U-98% 13C; U-98% 15N] Spikemoss TZF single polypeptide domain, 2 mM beta-mercaptoethanol, 100 mM potassium chloride, 20 mM sodium phosphate, 95% H2O/5% D2O	0.1	95% H2O/5% D2O	6.2	1	298
3	3D HN(CA)CO	0.6 mM [U-98% 13C; U-98% 15N] Spikemoss TZF single polypeptide domain, 2 mM beta-mercaptoethanol, 100 mM potassium chloride, 20 mM sodium phosphate, 95% H2O/5% D2O	0.1	95% H2O/5% D2O	6.2	1	298
4	3D HNCA	0.6 mM [U-98% 13C; U-98% 15N] Spikemoss TZF single polypeptide domain, 2 mM beta-mercaptoethanol, 100 mM potassium chloride, 20 mM sodium phosphate, 95% H2O/5% D2O	0.1	95% H2O/5% D2O	6.2	1	298
5	3D HN(CO)CA	0.6 mM [U-98% 13C; U-98% 15N] Spikemoss TZF single polypeptide domain, 2 mM beta-mercaptoethanol, 100 mM potassium chloride, 20 mM sodium phosphate, 95% H2O/5% D2O	0.1	95% H2O/5% D2O	6.2	1	298
6	3D HNCACB	0.6 mM [U-98% 13C; U-98% 15N] Spikemoss TZF single polypeptide domain, 2 mM beta-mercaptoethanol, 100 mM potassium chloride, 20 mM sodium phosphate, 95% H2O/5% D2O	0.1	95% H2O/5% D2O	6.2	1	298
7	3D HN(COCA)CB	0.6 mM [U-98% 13C; U-98% 15N] Spikemoss TZF single polypeptide domain, 2 mM beta-mercaptoethanol, 100 mM potassium chloride, 20 mM sodium phosphate, 95% H2O/5% D2O	0.1	95% H2O/5% D2O	6.2	1	298
8	3D HA(CA)NH	0.6 mM [U-98% 13C; U-98% 15N] Spikemoss TZF single polypeptide domain, 2 mM beta-mercaptoethanol, 100 mM potassium chloride, 20 mM sodium phosphate, 95% H2O/5% D2O	0.1	95% H2O/5% D2O	6.2	1	298
9	3D HA(CACO)NH	0.6 mM [U-98% 13C; U-98% 15N] Spikemoss TZF single polypeptide domain, 2 mM beta-mercaptoethanol, 100 mM potassium chloride, 20 mM sodium phosphate, 95% H2O/5% D2O	0.1	95% H2O/5% D2O	6.2	1	298
10	4D HC(CCO)NH	0.6 mM [U-98% 13C; U-98% 15N] Spikemoss TZF single polypeptide domain, 2 mM beta-mercaptoethanol, 100 mM potassium chloride, 20 mM sodium phosphate, 95% H2O/5% D2O	0.1	95% H2O/5% D2O	6.2	1	298
11	4D HCCH-TOCSY	0.6 mM [U-98% 13C; U-98% 15N] Spikemoss TZF single polypeptide domain, 2 mM beta-mercaptoethanol, 100 mM potassium chloride, 20 mM sodium phosphate, 95% H2O/5% D2O	0.1	95% H2O/5% D2O	6.2	1	298
12	4D 13Chmqc-NOE-13Chsqc NOESY	0.6 mM [U-98% 13C; U-98% 15N] Spikemoss TZF single polypeptide domain, 2 mM beta-mercaptoethanol, 100 mM potassium chloride, 20 mM sodium phosphate, 95% H2O/5% D2O	0.1	95% H2O/5% D2O	6.2	1	298
13	4D 13Chmqc-NOE-15Nhsqc NOESY	0.6 mM [U-98% 13C; U-98% 15N] Spikemoss TZF single polypeptide domain, 2 mM beta-mercaptoethanol, 100 mM potassium chloride, 20 mM sodium phosphate, 95% H2O/5% D2O	0.1	95% H2O/5% D2O	6.2	1	298
14	2D NH RDC	0.6 mM [U-98% 13C; U-98% 15N] Spikemoss TZF single polypeptide domain, 2 mM beta-mercaptoethanol, 100 mM potassium chloride, 20 mM sodium phosphate, 95% H2O/5% D2O	0.1	95% H2O/5% D2O	6.2	1	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength

NMR Refinement

Method	Details	Software

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	collection	3.2	TopSpin	Bruker Biospin
2	processing	?	NMRPipe	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	collection	8.0	VnmrJ	Varian
4	chemical shift assignment	?	PINE	Bahrami, Markley, Assadi, and Eghbalnia
5	chemical shift assignment	?	AutoAssign	Zimmerman, Moseley, Kulikowski and Montelione
6	data analysis	?	TALOS+	Bax and Delaglio
7	structure calculation	?	Amber	Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman
8	structure calculation	?	CYANA	Guntert, Mumenthaler and Wuthrich
9	peak picking	?	NMRView	Johnson, One Moon Scientific
10	data analysis	8.0	NMRView	Johnson, One Moon Scientific