BMRB Entry 51406

Name: 1H, 13C, and 15N Chemical Shift Assignments for amyloidogenic SEM1(68-107) peptide
Published: 2022-04-26

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PDB ID: 7zro
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51406
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(68-107) peptide

Deposition date:

2022-04-21

Original release date:

2022-04-26

Authors:

Blokhin, Dmitriy; Sanchugova, Daria; Klochkov, Vladimir

Citation:

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).
PubMed: 36191746

Assembly members:

Assembly members:
entity_1, polymer, 40 residues, 4941.3959 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: pET-GB1

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: TYHVDANDHDQSRKSQQYDL NALHKTTKSQRHLGGSQQLL

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list

Data type	Count
13C chemical shifts	109
15N chemical shifts	22
1H chemical shifts	99

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	SEM1(68-107) peptide	1

Entities:

Entity 1, SEM1(68-107) peptide 40 residues - 4941.3959 Da.

1	THR	TYR	HIS	VAL	ASP	ALA	ASN	ASP	HIS	ASP
2	GLN	SER	ARG	LYS	SER	GLN	GLN	TYR	ASP	LEU
3	ASN	ALA	LEU	HIS	LYS	THR	THR	LYS	SER	GLN
4	ARG	HIS	LEU	GLY	GLY	SER	GLN	GLN	LEU	LEU

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
CC(CO)NH (HNco_C.relayed)	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
HN(CA)CO (H[N[ca[CO]]])	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D 1H-15N TOCSY	sample_1	isotropic	sample_conditions_1
HNHA (H{[N]+[HA]})	sample_1	isotropic	sample_conditions_1
3D HNHB	sample_1	isotropic	sample_conditions_1

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

BMRB Entry 51406

Additional metadata:

Assembly:

Entities:

Samples:

Experiments:

Software:

NMR spectrometers:

1	THR	TYR	HIS	VAL	ASP	ALA	ASN	ASP	HIS	ASP
2	GLN	SER	ARG	LYS	SER	GLN	GLN	TYR	ASP	LEU
3	ASN	ALA	LEU	HIS	LYS	THR	THR	LYS	SER	GLN
4	ARG	HIS	LEU	GLY	GLY	SER	GLN	GLN	LEU	LEU

1	THR	TYR	HIS	VAL	ASP	ALA	ASN	ASP	HIS	ASP
2	GLN	SER	ARG	LYS	SER	GLN	GLN	TYR	ASP	LEU
3	ASN	ALA	LEU	HIS	LYS	THR	THR	LYS	SER	GLN
4	ARG	HIS	LEU	GLY	GLY	SER	GLN	GLN	LEU	LEU

1	THR	TYR	HIS	VAL	ASP	ALA	ASN	ASP	HIS	ASP
2	GLN	SER	ARG	LYS	SER	GLN	GLN	TYR	ASP	LEU
3	ASN	ALA	LEU	HIS	LYS	THR	THR	LYS	SER	GLN
4	ARG	HIS	LEU	GLY	GLY	SER	GLN	GLN	LEU	LEU