2FCI

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	CBCA(CO)NH	1 mM SH2 domain, 1 mM peptide, 20 mM MES, 100 mM NaCl, 3 mM Tris(2-carboxyethyl)-phosphine		100mM	6.00	1 atm	278
2	HNCACB	1 mM SH2 domain, 1 mM peptide, 20 mM MES, 100 mM NaCl, 3 mM Tris(2-carboxyethyl)-phosphine		100mM	6.00	1 atm	278
3	HCCH-TOCSY	1 mM SH2 domain, 1 mM peptide, 20 mM MES, 100 mM NaCl, 3 mM Tris(2-carboxyethyl)-phosphine		100mM	6.00	1 atm	278
4	15N HSQC-TOCSY	1 mM SH2 domain, 1 mM peptide, 20 mM MES, 100 mM NaCl, 3 mM Tris(2-carboxyethyl)-phosphine		100mM	6.00	1 atm	278
5	15N HSQC-NOESY	1 mM SH2 domain, 1 mM peptide, 20 mM MES, 100 mM NaCl, 3 mM Tris(2-carboxyethyl)-phosphine		100mM	6.00	1 atm	278
6	C(CO)NH	1 mM SH2 domain, 1 mM peptide, 20 mM MES, 100 mM NaCl, 3 mM Tris(2-carboxyethyl)-phosphine		100mM	6.00	1 atm	278
7	HC(CO)NH	1 mM SH2 domain, 1 mM peptide, 20 mM MES, 100 mM NaCl, 3 mM Tris(2-carboxyethyl)-phosphine		100mM	6.00	1 atm	278
8	HNCA	1 mM SH2 domain, 1 mM peptide, 20 mM MES, 100 mM NaCl, 3 mM Tris(2-carboxyethyl)-phosphine		100mM	6.00	1 atm	278
9	Single x-fileted NOESY	1 mM SH2 domain, 1 mM peptide, 20 mM MES, 100 mM NaCl, 3 mM Tris(2-carboxyethyl)-phosphine		100mM	6.00	1 atm	278
10	Double x-filtered NOESY	1 mM SH2 domain, 1 mM peptide, 20 mM MES, 100 mM NaCl, 3 mM Tris(2-carboxyethyl)-phosphine		100mM	6.00	1 atm	278
11	Double x-filtered tocsy	1 mM SH2 domain, 1 mM peptide, 20 mM MES, 100 mM NaCl, 3 mM Tris(2-carboxyethyl)-phosphine		100mM	6.00	1 atm	278

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Varian	INOVA	600

NMR Ensemble Information
Conformer Selection Criteria	Lack of NOE violations & correct main chain geometry
Conformers Calculated Total Number	50
Conformers Submitted Total Number	16
Representative Model	1 (minimized average structure)