ISDA: 12GB

SOLID-STATE NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	RFDR	350 uM [U-13C; U-15N] Amyloid-beta 1-40 fibrils, 95% H2O/5% D2O	20	95% H2O/5% D2O	7.4	1	277
2	PDSD	350 uM [U-13C; U-15N] Amyloid-beta 1-40 fibrils, 95% H2O/5% D2O	20	95% H2O/5% D2O	7.4	1	277
3	PAR	350 uM [U-13C; U-15N] Amyloid-beta 1-40 fibrils, 95% H2O/5% D2O	20	95% H2O/5% D2O	7.4	1	277
4	ZF-TEDOR	350 uM [U-13C; U-15N] Amyloid-beta 1-40 fibrils, 95% H2O/5% D2O	20	95% H2O/5% D2O	7.4	1	277
5	PAIN	350 uM [U-13C; U-15N] Amyloid-beta 1-40 fibrils, 95% H2O/5% D2O	20	95% H2O/5% D2O	7.4	1	277
6	INEPT-TOBSY	350 uM [U-13C; U-15N] Amyloid-beta 1-40 fibrils, 95% H2O/5% D2O	20	95% H2O/5% D2O	7.4	1	277
7	HETCOR	350 uM [U-13C; U-15N] Amyloid-beta 1-40 fibrils, 95% H2O/5% D2O	20	95% H2O/5% D2O	7.4	1	277
8	NCACX	350 uM [U-13C; U-15N] Amyloid-beta 1-40 fibrils, 95% H2O/5% D2O	20	95% H2O/5% D2O	7.4	1	277
9	NCOCX	350 uM [U-13C; U-15N] Amyloid-beta 1-40 fibrils, 95% H2O/5% D2O	20	95% H2O/5% D2O	7.4	1	277
10	CONCA	350 uM [U-13C; U-15N] Amyloid-beta 1-40 fibrils, 95% H2O/5% D2O	20	95% H2O/5% D2O	7.4	1	277

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	800

NMR Refinement

Method	Details	Software
simulated annealing	based on 541 restraints	2

NMR Ensemble Information

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

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	collection	?	TopSpin	Bruker Biospin
2	structure calculation	?	CYANA	Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	?	Poky	Manthey, Tonelli, Clos II, Rahimi, Markley and Lee
4	refinement	?	TALOS-N	Cornilescu, Delaglio and Bax