ISDA: 9U4Q

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-13C HSQC	3.3 mg/mL Keratin 19 (Q387-L400), 30 % [U-2H] TFE, 3.3 % v/v [U-2H] D2O, 3.3 % v/v ddH2O, 96.6% H2O/3.3% D2O	0	96.6% H2O/3.3% D2O	7.4	1	300
2	2D 1H-1H NOESY	3.3 mg/mL Keratin 19 (Q387-L400), 30 % [U-2H] TFE, 3.3 % v/v [U-2H] D2O, 3.3 % v/v ddH2O, 96.6% H2O/3.3% D2O	0	96.6% H2O/3.3% D2O	7.4	1	300
3	2D 1H-1H TOCSY	3.3 mg/mL Keratin 19 (Q387-L400), 30 % [U-2H] TFE, 3.3 % v/v [U-2H] D2O, 3.3 % v/v ddH2O, 96.6% H2O/3.3% D2O	0	96.6% H2O/3.3% D2O	7.4	1	300

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III HD	850

NMR Refinement

Method	Details	Software
simulated annealing	?	1

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
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	?	X-PLOR NIH	Schwieters, Kuszewski, Tjandra and Clore
2	structure calculation	?	X-PLOR NIH	Schwieters, Kuszewski, Tjandra and Clore
3	chemical shift assignment	?	NMRFAM-SPARKY	Woonghee Lee
4	peak picking	?	NMRFAM-SPARKY	Woonghee Lee