BMRBj - BMREntryMaster

	Total	¹³C
All	65.0 % (115 of 177)	65.0 % (115 of 177)
Backbone	78.9 % (90 of 114)	78.9 % (90 of 114)
Sidechain	52.6 % (51 of 97)	52.6 % (51 of 97)
Aromatic	0.0 % (0 of 25)	0.0 % (0 of 25)
Methyl	69.6 % (16 of 23)	69.6 % (16 of 23)

1. entity 1

DAEFRHDSGY EVHHQKLVFF AEDVGSNKGA IIGLMVGGVV

Show sample condition

Sample #1

Solvent system water, Pressure 1 atm, Temperature 280 K, pH 7.4, Details 50 uM E3, G9, V18, F20, D23, S26, K28 beta amyloid peptide, 50 uM A2, F4, D7, Y10, V24, G25 beta amyloid peptide, 50 uM Q15, F19, A21, I31, L34, V36, G37 beta amyloid peptide, 50 uM V12, E22, G29, A30, M35 beta amyloid peptide, 50 uM E11, L17, N27, I32, G33, G38, V39 beta amyloid peptide, 50 uM F19, L34 beta amyloid peptide, 50 uM E3, F4, V24, G25, S26 beta amyloid peptide, 50 uM V12, F20, E22 beta amyloid peptide, 50 uM I31, G33, V39 beta amyloid peptide.

#	Name	Isotope labeling	Concentration
1	beta amyloid peptide	E3, G9, V18, F20, D23, S26, K28	50 uM
2	beta amyloid peptide	A2, F4, D7, Y10, V24, G25	50 uM
3	beta amyloid peptide	Q15, F19, A21, I31, L34, V36, G37	50 uM
4	beta amyloid peptide	V12, E22, G29, A30, M35	50 uM
5	beta amyloid peptide	E11, L17, N27, I32, G33, G38, V39	50 uM
6	beta amyloid peptide	F19, L34	50 uM
7	beta amyloid peptide	E3, F4, V24, G25, S26	50 uM
8	beta amyloid peptide	V12, F20, E22	50 uM
9	beta amyloid peptide	I31, G33, V39	50 uM

Sample #2

Solvent system water, Pressure 1 atm, Temperature 280 K, pH 7.4, Details 50 uM L17, 2H-CD3 beta amyloid peptide, 50 uM F19, 2H-ring-D5 beta amyloid peptide, 50 uM L34, 2H-CD3 beta amyloid peptide, 50 uM M35, 2H-CD3 beta amyloid peptide, 50 uM V36, 2H-CD3 beta amyloid peptide.

#	Name	Isotope labeling	Concentration
10	beta amyloid peptide	L17, 2H-CD3	50 uM
11	beta amyloid peptide	F19, 2H-ring-D5	50 uM
12	beta amyloid peptide	L34, 2H-CD3	50 uM
13	beta amyloid peptide	M35, 2H-CD3	50 uM
14	beta amyloid peptide	V36, 2H-CD3	50 uM

Sample #3

Solvent system water, Pressure 1 atm, Temperature 280 K, pH 7.4, Details 50 uM A2-CH3, V12-CO beta amyloid peptide, 50 uM V18-CO, A21-CH3 beta amyloid peptide, 50 uM V24-CO, A30-CH3 beta amyloid peptide, 50 uM G33-CO, V39-Ca beta amyloid peptide, 50 uM V36-Ca, G38-CO beta amyloid peptide, 50 uM G9-CO beta amyloid peptide.

#	Name	Isotope labeling	Concentration
15	beta amyloid peptide	A2-CH3, V12-CO	50 uM
16	beta amyloid peptide	V18-CO, A21-CH3	50 uM
17	beta amyloid peptide	V24-CO, A30-CH3	50 uM
18	beta amyloid peptide	G33-CO, V39-Ca	50 uM
19	beta amyloid peptide	V36-Ca, G38-CO	50 uM
20	beta amyloid peptide	G9-CO	50 uM

Protein Blocks Logo

Calculated from 10 models in PDB: 6OC9, Strand ID: A, B, C, D, E, F, G, H, I, J Detail

Release date

2019-05-19

Citation

Molecular structure of an N-terminal phosphorylated β-amyloid fibril
Hu, Z.W., Vugmeyster, L., Au, D.F., Ostrovsky, D., Sun, Y., Qiang, W.
Proc. Natl. Acad. Sci. U. S. A. (2019), 116, 11253-11258, PubMed 31097588 , DOI 10.1073/pnas.1818530116 , Abstract

Related entities 1. Amyloid-beta precursor protein, entity 1, : 1 : 90 : 5 : 7 : 15 entities Detail

Interaction partners 1. Amyloid-beta precursor protein, entity 1, : 95 interactors Detail

More details for 95 interactors identified by 54 citations

Experiments performed 5 experiments Detail

1 2D spin diffusion

Instrument

Bruker AvanceIII - 600 MHz

Sample

State anisotropic, Solvent system water, Pressure 1 atm, Temperature 280 K, pH 7.4, Details 50 uM E3, G9, V18, F20, D23, S26, K28 beta amyloid peptide, 50 uM A2, F4, D7, Y10, V24, G25 beta amyloid peptide, 50 uM Q15, F19, A21, I31, L34, V36, G37 beta amyloid peptide, 50 uM V12, E22, G29, A30, M35 beta amyloid peptide, 50 uM E11, L17, N27, I32, G33, G38, V39 beta amyloid peptide, 50 uM F19, L34 beta amyloid peptide, 50 uM E3, F4, V24, G25, S26 beta amyloid peptide, 50 uM V12, F20, E22 beta amyloid peptide, 50 uM I31, G33, V39 beta amyloid peptide.

#	Name	Isotope labeling	Concentration
1	beta amyloid peptide	E3, G9, V18, F20, D23, S26, K28	50 uM
2	beta amyloid peptide	A2, F4, D7, Y10, V24, G25	50 uM
3	beta amyloid peptide	Q15, F19, A21, I31, L34, V36, G37	50 uM
4	beta amyloid peptide	V12, E22, G29, A30, M35	50 uM
5	beta amyloid peptide	E11, L17, N27, I32, G33, G38, V39	50 uM
6	beta amyloid peptide	F19, L34	50 uM
7	beta amyloid peptide	E3, F4, V24, G25, S26	50 uM
8	beta amyloid peptide	V12, F20, E22	50 uM
9	beta amyloid peptide	I31, G33, V39	50 uM

2 1D PITHIRDs-CT

Instrument

Bruker AvanceIII - 600 MHz

Sample

State anisotropic, Solvent system water, Pressure 1 atm, Temperature 280 K, pH 7.4, Details 50 uM A2-CH3, V12-CO beta amyloid peptide, 50 uM V18-CO, A21-CH3 beta amyloid peptide, 50 uM V24-CO, A30-CH3 beta amyloid peptide, 50 uM G33-CO, V39-Ca beta amyloid peptide, 50 uM V36-Ca, G38-CO beta amyloid peptide, 50 uM G9-CO beta amyloid peptide.

#	Name	Isotope labeling	Concentration
15	beta amyloid peptide	A2-CH3, V12-CO	50 uM
16	beta amyloid peptide	V18-CO, A21-CH3	50 uM
17	beta amyloid peptide	V24-CO, A30-CH3	50 uM
18	beta amyloid peptide	G33-CO, V39-Ca	50 uM
19	beta amyloid peptide	V36-Ca, G38-CO	50 uM
20	beta amyloid peptide	G9-CO	50 uM

3 1D 13C-31P REDOR

Instrument

Bruker AvanceIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
15	beta amyloid peptide	A2-CH3, V12-CO	50 uM
16	beta amyloid peptide	V18-CO, A21-CH3	50 uM
17	beta amyloid peptide	V24-CO, A30-CH3	50 uM
18	beta amyloid peptide	G33-CO, V39-Ca	50 uM
19	beta amyloid peptide	V36-Ca, G38-CO	50 uM
20	beta amyloid peptide	G9-CO	50 uM

4 2H relaxation

Instrument

Bruker AvanceIII - 750 MHz

Sample

State anisotropic, Solvent system water, Pressure 1 atm, Temperature 280 K, pH 7.4, Details 50 uM L17, 2H-CD3 beta amyloid peptide, 50 uM F19, 2H-ring-D5 beta amyloid peptide, 50 uM L34, 2H-CD3 beta amyloid peptide, 50 uM M35, 2H-CD3 beta amyloid peptide, 50 uM V36, 2H-CD3 beta amyloid peptide.

#	Name	Isotope labeling	Concentration
10	beta amyloid peptide	L17, 2H-CD3	50 uM
11	beta amyloid peptide	F19, 2H-ring-D5	50 uM
12	beta amyloid peptide	L34, 2H-CD3	50 uM
13	beta amyloid peptide	M35, 2H-CD3	50 uM
14	beta amyloid peptide	V36, 2H-CD3	50 uM

5 2H static

Instrument

Bruker AvanceIII - 750 MHz

Sample

#	Name	Isotope labeling	Concentration
10	beta amyloid peptide	L17, 2H-CD3	50 uM
11	beta amyloid peptide	F19, 2H-ring-D5	50 uM
12	beta amyloid peptide	L34, 2H-CD3	50 uM
13	beta amyloid peptide	M35, 2H-CD3	50 uM
14	beta amyloid peptide	V36, 2H-CD3	50 uM

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30596_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr30596_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	123		80.0 (chain: 1, length: 40)
1	Chemical shift references	chem_shift_reference_1	Warning	1		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 40, Sequence coverage: 80.0%
- Total number of assignments
  - ¹³C chemical shifts: 123
- Completeness of assignments
  - Entity_assemble_ID: 1
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
3	GLU	CD	180.2
7	ASP	CG	177.9
11	GLU	CD	181.9
15	GLN	CD	181.6
22	GLU	CD	179.4
23	ASP	CG	176.5
27	ASN	CG	175.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	177	116	65.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	80	64	80.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	97	52	53.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	24	17	70.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	25	0	0.0

Keywords amyloid fibrils, beta amyloid, phosphorylation, post-translational modification

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Found 1 Document (2.2 seconds)

BMRB: 30596

Sample #1

Sample #2

Sample #3

Related entities 1. Amyloid-beta precursor protein, entity 1, : 1 : 90 : 5 : 7 : 15 entities Detail

Interaction partners 1. Amyloid-beta precursor protein, entity 1, : 95 interactors Detail

Experiments performed 5 experiments Detail

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Chemical shift validation 4 contents Detail