BMRB Entry 51042

Name: Backbone 1H, 13C, and 15N Chemical Shift Assignments for S100A4 C-terminal peptide
Published: 2022-02-04

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51042

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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 1H, 13C, and 15N Chemical Shift Assignments for S100A4 C-terminal peptide

Deposition date:

2021-07-29

Original release date:

2022-02-04

Authors:

Sebak, Fanni; Bodor, Andrea

Citation:

Citation: Sebak, Fanni; Horvath, Lilla; Kovacs, Daniel; Szolomajer, Janos; Toth, Gabor; Babiczky, Akos; Bosze, Szilvia; Bodor, Andrea. "Novel Lysine-Rich Delivery Peptides of Plant Origin ERD and Human S100: The Effect of Carboxyfluorescein Conjugation, Influence of Aromatic and Proline Residues, Cellular Internalization, and Penetration Ability" ACS Omega 6, 34470-34484 (2021).
PubMed: 34963932

Assembly members:

Assembly members:
entity_1, polymer, 13 residues, Formula weight is not available

Natural source:

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

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: FFEGFPDKQPRKK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	12
15N chemical shifts	9
1H chemical shifts	23

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	s100	1

Entities:

Entity 1, s100 13 residues - Formula weight is not available

1

PHE

GLU

GLY

PHE

PRO

ASP

LYS

GLN

PRO

2

ARG

LYS

Samples:

sample_1: S100A4 C-terminal 1 mM; H2O 450 uL; D2O, [U-100% 2H], 50 uL; DSS 5 uL

sample_conditions_1: pH: 3; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN - processing

SPARKY - chemical shift assignment

NMR spectrometers:

Bruker AVANCE III 700 MHz

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