Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR53598

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

PD-MSA Patient CSF-derived a-Synuclein amyloid fibrils chemical shift assignment by ultrafast proton-detected solid-state NMR

Deposition date:

2026-03-04

Original release date:

2026-11-03

Authors:

Ollier, Claire; Le Marchand, Tanguy; Pintacuda, Guido; Akbey, Umit

Citation:

Citation: Gram, Hjalte; Ollier, Claire; Hansen, Kasper; Le Marchand, Tanguy; Byeon, Chang; Tunc, Abdulkadir; Guessaymi, Nacef; Drace, Taner; Boggild, Andreas; Dhingra, Ashutosh; Ravno Hermansholm, Anne Katrine; Jorgensen, Thomas; Boesen, Thomas; Pintacuda, Guido; Jensen, Poul; Akbey, Umit. "Structural and functional diversity of cerebrospinal fluid-derived a-synuclein fibrils in Parkinson's disease and multiple system atrophy " .

Assembly members:

Assembly members:
entity_1, polymer, 140 residues, 14460 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: obtained from a collaborator Host organism: Escherichia coli

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MDVFMKGLSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
- assigned_chemical_shifts_2

Data type	Count
13C chemical shifts	384
15N chemical shifts	144
1H chemical shifts	301

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	a-Synuclein amyloid fibrils	1

Entities:

Entity 1, a-Synuclein amyloid fibrils 140 residues - 14460 Da.

1	MET	ASP	VAL	PHE	MET	LYS	GLY	LEU	SER	LYS
2	ALA	LYS	GLU	GLY	VAL	VAL	ALA	ALA	ALA	GLU
3	LYS	THR	LYS	GLN	GLY	VAL	ALA	GLU	ALA	ALA
4	GLY	LYS	THR	LYS	GLU	GLY	VAL	LEU	TYR	VAL
5	GLY	SER	LYS	THR	LYS	GLU	GLY	VAL	VAL	HIS
6	GLY	VAL	ALA	THR	VAL	ALA	GLU	LYS	THR	LYS
7	GLU	GLN	VAL	THR	ASN	VAL	GLY	GLY	ALA	VAL
8	VAL	THR	GLY	VAL	THR	ALA	VAL	ALA	GLN	LYS
9	THR	VAL	GLU	GLY	ALA	GLY	SER	ILE	ALA	ALA
10	ALA	THR	GLY	PHE	VAL	LYS	LYS	ASP	GLN	LEU
11	GLY	LYS	ASN	GLU	GLU	GLY	ALA	PRO	GLN	GLU
12	GLY	ILE	LEU	GLU	ASP	MET	PRO	VAL	ASP	PRO
13	ASP	ASN	GLU	ALA	TYR	GLU	MET	PRO	SER	GLU
14	GLU	GLY	TYR	GLN	ASP	TYR	GLU	PRO	GLU	ALA

Samples:

sample_1: a-Synuclein MSA1, [U-100% 13C; U-100% 15N], 0.5 mg

sample_2: a-Synuclein PD1, [U-100% 13C; U-100% 15N], 0.5 mg

sample_3: a-Synuclein PD2, [U-100% 13C; U-100% 15N], 0.5 mg

sample_4: a-Synuclein MSA2, [U-100% 13C; U-100% 15N], 0.5 mg

sample_conditions_1: temperature: 302 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC-CP	sample_3	isotropic	sample_conditions_1
3D (H)CANH	sample_3	isotropic	sample_conditions_1
2D 1H-15N HSQC-CP	sample_4	isotropic	sample_conditions_1
3D (H)CANH	sample_4	isotropic	sample_conditions_1
2D 1H-15N HSQC-CP	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC-CP	sample_2	isotropic	sample_conditions_1
3D (H)CANH	sample_2	isotropic	sample_conditions_1
3D (HCO)CA(CO)NH	sample_2	isotropic	sample_conditions_1
3D (H)NCAH	sample_2	isotropic	sample_conditions_1
3D (H)N(CO)CAH	sample_2	isotropic	sample_conditions_1
3D (H)CBCAH	sample_2	isotropic	sample_conditions_1
3D (H)CONH	sample_2	isotropic	sample_conditions_1
3D (H)CO(CA)NH	sample_2	isotropic	sample_conditions_1
3D (HCA)CB(CA)NH	sample_2	isotropic	sample_conditions_1
2D 1H-15N HSQC-CP	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC-CP	sample_1	isotropic	sample_conditions_1
3D (H)CANH	sample_1	isotropic	sample_conditions_1
3D (HCO)CA(CO)NH	sample_1	isotropic	sample_conditions_1
3D (HCA)CB(CA)NH	sample_1	isotropic	sample_conditions_1
3D (HCA)CB(CACO)NH	sample_1	isotropic	sample_conditions_1
3D (H)NCAH	sample_1	isotropic	sample_conditions_1
3D (H)N(CO)CAH	sample_1	isotropic	sample_conditions_1
3D (H)CONH	sample_1	isotropic	sample_conditions_1
3D (H)CO(CA)NH	sample_1	isotropic	sample_conditions_1
3D (H)N(CACO)NH	sample_1	isotropic	sample_conditions_1
3D CCH-TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC-J	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC-J	sample_2	isotropic	sample_conditions_1

Software:

CcpNMR v3.0.4 - chemical shift assignment, data analysis, peak picking

TOPSPIN v4.1.4 - collection, processing

NMR spectrometers:

Bruker AVANCE NEO 1000 MHz
Bruker AVANCE NEO 800 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks

1	MET	ASP	VAL	PHE	MET	LYS	GLY	LEU	SER	LYS
2	ALA	LYS	GLU	GLY	VAL	VAL	ALA	ALA	ALA	GLU
3	LYS	THR	LYS	GLN	GLY	VAL	ALA	GLU	ALA	ALA
4	GLY	LYS	THR	LYS	GLU	GLY	VAL	LEU	TYR	VAL
5	GLY	SER	LYS	THR	LYS	GLU	GLY	VAL	VAL	HIS
6	GLY	VAL	ALA	THR	VAL	ALA	GLU	LYS	THR	LYS
7	GLU	GLN	VAL	THR	ASN	VAL	GLY	GLY	ALA	VAL
8	VAL	THR	GLY	VAL	THR	ALA	VAL	ALA	GLN	LYS
9	THR	VAL	GLU	GLY	ALA	GLY	SER	ILE	ALA	ALA
10	ALA	THR	GLY	PHE	VAL	LYS	LYS	ASP	GLN	LEU
11	GLY	LYS	ASN	GLU	GLU	GLY	ALA	PRO	GLN	GLU
12	GLY	ILE	LEU	GLU	ASP	MET	PRO	VAL	ASP	PRO
13	ASP	ASN	GLU	ALA	TYR	GLU	MET	PRO	SER	GLU
14	GLU	GLY	TYR	GLN	ASP	TYR	GLU	PRO	GLU	ALA

1	MET	ASP	VAL	PHE	MET	LYS	GLY	LEU	SER	LYS
2	ALA	LYS	GLU	GLY	VAL	VAL	ALA	ALA	ALA	GLU
3	LYS	THR	LYS	GLN	GLY	VAL	ALA	GLU	ALA	ALA
4	GLY	LYS	THR	LYS	GLU	GLY	VAL	LEU	TYR	VAL
5	GLY	SER	LYS	THR	LYS	GLU	GLY	VAL	VAL	HIS
6	GLY	VAL	ALA	THR	VAL	ALA	GLU	LYS	THR	LYS
7	GLU	GLN	VAL	THR	ASN	VAL	GLY	GLY	ALA	VAL
8	VAL	THR	GLY	VAL	THR	ALA	VAL	ALA	GLN	LYS
9	THR	VAL	GLU	GLY	ALA	GLY	SER	ILE	ALA	ALA
10	ALA	THR	GLY	PHE	VAL	LYS	LYS	ASP	GLN	LEU
11	GLY	LYS	ASN	GLU	GLU	GLY	ALA	PRO	GLN	GLU
12	GLY	ILE	LEU	GLU	ASP	MET	PRO	VAL	ASP	PRO
13	ASP	ASN	GLU	ALA	TYR	GLU	MET	PRO	SER	GLU
14	GLU	GLY	TYR	GLN	ASP	TYR	GLU	PRO	GLU	ALA

BMRB Entry 53598