BMRB Entry 51673

Name: 1H, 13C, and 15N Chemical Shift Assignments for amyloidogenic SEM1(45-67) peptide
Published: 2022-11-02

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PDB ID: 8boo
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51673
MolProbity Validation Chart

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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:

1H, 13C, and 15N Chemical Shift Assignments for amyloidogenic SEM1(45-67) peptide

Deposition date:

2022-10-27

Original release date:

2022-11-02

Authors:

Blokhin, Dmitriy; Osetrina, Daria; Yulmetov, Aydar

Citation:

Citation: Osetrina, Daria; Kusova, Aleksandra; Bikmullin, Aydar; Klochkova, Evelina; Yulmetov, Aydar; Semenova, Evgenia; Mukhametzyanov, Timur; Usachev, Konstantin; Klochkov, Vladimir; Blokhin, Dmitriy. "Extent of N-Terminus Folding of Semenogelin 1 Cleavage Product Determines Tendency to Amyloid Formation" Int. J. Mol. Sci. 24, 8949-8949 (2023).
PubMed: 37240295

Assembly members:

Assembly members:
entity_1, polymer, 23 residues, 2576.7781 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: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GQHYSGQKGKQQTESKGSFS IQY

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	99
15N chemical shifts	23
1H chemical shifts	116

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	SEM1(45-67) peptide	1

Entities:

Entity 1, SEM1(45-67) peptide 23 residues - 2576.7781 Da.

1

GLY

GLN

HIS

TYR

SER

GLY

GLN

LYS

GLY

LYS

2

GLN

THR

GLU

SER

LYS

GLY

SER

PHE

SER

3

ILE

GLN

TYR

Samples:

sample_1: SEM1(45-67) 0.8 mM

sample_conditions_1: pressure: 1 atm; temperature: 298 K

Experiments:

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

Software:

CcpNmr Analysis v2.5 - 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