BMRB Entry 51584
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51584
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Title: Backbone 13C and 15N Chemical Shift Assignments for fibrillar Amyloid Beta (1-42) at pH 7.0 PubMed: 36653015
Deposition date: 2022-08-18 Original release date: 2023-05-10
Authors: Becker, Nina; Gardon, Luis; Gremer, Lothar; Willbold, Dieter; Heise, Henrike
Citation: Becker, Nina; Frieg, Benedikt; Gremer, Lothar; Kupreichyk, Tatsiana; Freiburg, Patrick; Gardon, Luis; Neudecker, Philipp; Willbold, Dieter; Gohlke, Holger; Heise, Henrike. "Atomic Resolution Insights into pH Shift Induced Deprotonation Events in LS-Shaped Ab(1-42) Amyloid Fibrils" J. Am. Chem. Soc. 145, 2161-2169 (2023).
Assembly members:
entity_1, polymer, 42 residues, 4514.1 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET302/NT-His
Entity Sequences (FASTA):
entity_1: DAEFRHDSGYEVHHQKLVFF
AEDVGSNKGAIIGLMVGGVV
IA
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 52 |
| 15N chemical shifts | 21 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Abeta(1-42) | 1 |
Entities:
Entity 1, Abeta(1-42) 42 residues - 4514.1 Da.
| 1 | ASP | ALA | GLU | PHE | ARG | HIS | ASP | SER | GLY | TYR | ||||
| 2 | GLU | VAL | HIS | HIS | GLN | LYS | LEU | VAL | PHE | PHE | ||||
| 3 | ALA | GLU | ASP | VAL | GLY | SER | ASN | LYS | GLY | ALA | ||||
| 4 | ILE | ILE | GLY | LEU | MET | VAL | GLY | GLY | VAL | VAL | ||||
| 5 | ILE | ALA |
Samples:
sample_1: Abeta(1-42), [U-13C; U-15N], 1.5 mM; acetonitrile 24 % v/v; trifluoroacetic acid 0.08 % v/v; citric acid 8.825 mM; Na2HPO4 82.35 mM; H2O 76 % v/v
sample_conditions_1: pH: 7.0; pressure: 1 atm; temperature: 273 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D NCaCX | sample_1 | isotropic | sample_conditions_1 |
| 2D NCOCX | sample_1 | isotropic | sample_conditions_1 |
| 2D 13C-13C PDSD | sample_1 | isotropic | sample_conditions_1 |
| 2D NCa | sample_1 | isotropic | sample_conditions_1 |
Software:
CcpNMR v2.4.2 - chemical shift assignment
TOPSPIN v4.0.1; 3.5 - collection, processing
NMR spectrometers:
- Bruker AVANCE NEO 600 MHz
- Bruker AVANCE III 800 MHz