ISDA: 29KP

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D-NOESY	1.0 mM L-Homoalanine-O-Phospho-L-Threonine-L-Proline-L-Alanine-Amide conjugated para-phenol-thioterephthalonitrile, 90 % H2O, 10 % [U-2H] D2O, 90% H2O/10% D2O	0	90% H2O/10% D2O	7.0	1	298
2	1D-1H Spectrum	1.0 mM L-Homoalanine-O-Phospho-L-Threonine-L-Proline-L-Alanine-Amide conjugated para-phenol-thioterephthalonitrile, 90 % H2O, 10 % [U-2H] D2O, 90% H2O/10% D2O	0	90% H2O/10% D2O	7.0	1	298
3	2D-COSY	1.0 mM L-Homoalanine-O-Phospho-L-Threonine-L-Proline-L-Alanine-Amide conjugated para-phenol-thioterephthalonitrile, 90 % H2O, 10 % [U-2H] D2O, 90% H2O/10% D2O	0	90% H2O/10% D2O	7.0	1	298
4	2D-TOCSY	1.0 mM L-Homoalanine-O-Phospho-L-Threonine-L-Proline-L-Alanine-Amide conjugated para-phenol-thioterephthalonitrile, 90 % H2O, 10 % [U-2H] D2O, 90% H2O/10% D2O	0	90% H2O/10% D2O	7.0	1	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE II	700

NMR Refinement

Method	Details	Software
simulated annealing	?	2

NMR Ensemble Information

Conformer Selection Criteria	target function
Conformers Calculated Total Number	200
Conformers Submitted Total Number	30
Representative Model	1 (lowest energy)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	chemical shift assignment	?	Sparky	Goddard
2	structure calculation	?	CYANA	Guntert, Mumenthaler and Wuthrich
3	peak picking	?	XEASY	Bartels et al.
4	collection	3.5	TopSpin	Bruker Biospin
5	peak picking	?	Sparky	Goddard
6	refinement	?	CYANA	Guntert, Mumenthaler and Wuthrich