BMRB Entry 26680

Name: backbone resonance assignment of pEAbeta(3-42) in 40 % trifluoroethanol
Published: 2015-12-17

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR26680

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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:

backbone resonance assignment of pEAbeta(3-42) in 40 % trifluoroethanol

Deposition date:

2015-10-06

Original release date:

2015-12-17

Authors:

Dammers, Christina; Reiss, Kerstin; Lecher, Justin; Stoldt, Matthias; Schwarten, Melanie; Willbold, Dieter

Citation:

Citation: Dammers, Christina; Reiss, Kerstin; Gremer, Lothar; Lecher, Justin; Ziehm, Tamar; Stoldt, Matthias; Schwarten, Melanie; Willbold, Dieter. "Structural Analysis and Aggregation Propensity of Pyroglutamate Abeta(3-40) in Aqueous Trifluoroethanol" PLoS One 10, e0143647-e0143647 (2015).
PubMed: 26600248

Assembly members:

Assembly members:
pEAb42, polymer, 40 residues, 4310.9081 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: recombinant technology Host organism: Escherichia coli Vector: pRSET

Entity Sequences (FASTA):

Entity Sequences (FASTA):
pEAb42: XFRHDSGYEVHHQKLVFFAE DVGSNKGAIIGLMVGGVVIA

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list

Data type	Count
13C chemical shifts	112
15N chemical shifts	41
1H chemical shifts	140

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	pEAb42	1

Entities:

Entity 1, pEAb42 40 residues - 4310.9081 Da.

1	PCA	PHE	ARG	HIS	ASP	SER	GLY	TYR	GLU	VAL
2	HIS	HIS	GLN	LYS	LEU	VAL	PHE	PHE	ALA	GLU
3	ASP	VAL	GLY	SER	ASN	LYS	GLY	ALA	ILE	ILE
4	GLY	LEU	MET	VAL	GLY	GLY	VAL	VAL	ILE	ALA

Samples:

sample_1: pEAb42, [U-13C; U-15N], 0.1 mM; TFE, [U-2H], 40%; potassium phosphate 50 mM; H2O 60%

aqueous_trifluoroethanol: ionic strength: 0.050 M; pH: 2.800; pressure: 1.000 atm; temperature: 293.150 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D HN(CO)CA	sample_1	isotropic	aqueous_trifluoroethanol
3D HNCA	sample_1	isotropic	aqueous_trifluoroethanol
2D 1H-15N HSQC/HMQC	sample_1	isotropic	aqueous_trifluoroethanol
HNcoCACB (H[N[co[{CA\|ca[C]}]]])	sample_1	isotropic	aqueous_trifluoroethanol
HNcaCO (H[N[ca[CO]]])	sample_1	isotropic	aqueous_trifluoroethanol
3D HNCO	sample_1	isotropic	aqueous_trifluoroethanol
2D 1H-13C HSQC/HMQC	sample_1	isotropic	aqueous_trifluoroethanol
3D HCCH-COSY	sample_1	isotropic	aqueous_trifluoroethanol

Software:

CcpNmr_Analysis v2.4, CCPN - chemical shift assignment

NMR spectrometers:

Bruker Avance 600 MHz
Varian VNMRS 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	PCA	PHE	ARG	HIS	ASP	SER	GLY	TYR	GLU	VAL
2	HIS	HIS	GLN	LYS	LEU	VAL	PHE	PHE	ALA	GLU
3	ASP	VAL	GLY	SER	ASN	LYS	GLY	ALA	ILE	ILE
4	GLY	LEU	MET	VAL	GLY	GLY	VAL	VAL	ILE	ALA

1	PCA	PHE	ARG	HIS	ASP	SER	GLY	TYR	GLU	VAL
2	HIS	HIS	GLN	LYS	LEU	VAL	PHE	PHE	ALA	GLU
3	ASP	VAL	GLY	SER	ASN	LYS	GLY	ALA	ILE	ILE
4	GLY	LEU	MET	VAL	GLY	GLY	VAL	VAL	ILE	ALA

1	PCA	PHE	ARG	HIS	ASP	SER	GLY	TYR	GLU	VAL
2	HIS	HIS	GLN	LYS	LEU	VAL	PHE	PHE	ALA	GLU
3	ASP	VAL	GLY	SER	ASN	LYS	GLY	ALA	ILE	ILE
4	GLY	LEU	MET	VAL	GLY	GLY	VAL	VAL	ILE	ALA