BMRB Entry 51400

Name: 1H, 13C, and 15N Chemical Shift Assignments for amyloidogenic SEM1(68-85) peptide
Published: 2022-04-20

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PDB ID: 7zrf
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51400
MolProbity Validation Chart

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Nicholas Rego and David Koes
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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(68-85) peptide PubMed: 36191746

Deposition date: 2022-04-14 Original release date: 2022-04-20

Authors: Blokhin, Dmitriy; Sanchugova, Daria; Klochkov, Vladimir

Citation: Sanchugova, Daria; Kusova, Aleksandra; Bikmullin, Aydar; Yulmetov, Aydar; Mukhametzyanov, Timur; Klochkov, Vladimir; Blokhin, Dmitriy. "Conformational ensemble of amyloid-forming semenogelin 1 peptide SEM1(68-107) by NMR spectroscopy and MD simulations" J. Struct. Biol. 214, 107900-107900 (2022).

Assembly members:
entity_1, polymer, 18 residues, 2193.2481 Da.

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

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: TYHVDANDHDQSRKSQQY

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list

Data type	Count
13C chemical shifts	64
15N chemical shifts	18
1H chemical shifts	91

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	SEM1(68-85) peptide	1

Entities:

Entity 1, SEM1(68-85) peptide 18 residues - 2193.2481 Da.

1

THR

TYR

HIS

VAL

ASP

ALA

ASN

ASP

HIS

ASP

2

GLN

SER

ARG

LYS

SER

GLN

TYR

Samples:

sample_1: SEM1(68-85) peptide 0.9 mM

sample_conditions_1: 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-13C HSQC/HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
HMBC 13C (H_[C].Jmultibond)	sample_1	isotropic	sample_conditions_1

Software:

CcpNmr Analysis v2.4 - chemical shift assignment

NMR spectrometers:

Bruker Avance 700 MHz

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