BMRB Entry 52356

Name: 1H, 13C, and 15N Chemical Shift Assignments for amyloidogenic SEM2(49-107) peptide
Published: 2024-03-20

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR52356

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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 SEM2(49-107) peptide

Deposition date:

2024-03-18

Original release date:

2024-03-20

Authors:

Troshkina, Anastasia; Blokhin, Dmitriy; Vasilyevich, Vladimir

Citation:

Citation: Troshkina, Anastasia; Blokhin, Dmitriy; Vasilyevich, Vladimir. "The investigation of SEM2(49-107) by NMR spectroscopy" Bionanoscience ., .-..

Assembly members:

Assembly members:
entity_1, polymer, 59 residues, 6855.5693 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: E. coli - cell free Vector: pET-GB1

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: FGQKDQQHTKSKGSFSIQHT YHVDINDHDWTRKSQQYDLN ALHKATKSKQHLGGSQQLL

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	142
15N chemical shifts	48
1H chemical shifts	137

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	SEM2(49-107)	1

Entities:

Entity 1, SEM2(49-107) 59 residues - 6855.5693 Da.

1

PHE

GLY

GLN

LYS

ASP

GLN

HIS

THR

LYS

2

SER

LYS

GLY

SER

PHE

SER

ILE

GLN

HIS

THR

3

TYR

HIS

VAL

ASP

ILE

ASN

ASP

HIS

ASP

TRP

4

THR

ARG

LYS

SER

GLN

TYR

ASP

LEU

ASN

5

ALA

LEU

HIS

LYS

ALA

THR

LYS

SER

LYS

GLN

6

HIS

LEU

GLY

SER

GLN

LEU

Samples:

sample_1: SEM2(49-107), [U-100% 15N;U-100% 13C], 0.49 mM

sample_conditions_1: pH: 7.4; pressure: 1 atm; temperature: 293 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC/HMQC	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 HNCA	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
CC(CO)NH (C_coNH.relayed)	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-15N TOCSY	sample_1	isotropic	sample_conditions_1
3D H(CCO)NH	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
HNHAHB (H{ca\|cca}NH)	sample_1	isotropic	sample_conditions_1
HNHA (H{[N]+[HA]})	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC/HMQC	sample_1	isotropic	sample_conditions_1
HETNOE1	sample_1	isotropic	sample_conditions_1
HETNOE2	sample_1	isotropic	sample_conditions_1

Software:

CcpNmr Analysis v2.5 - chemical shift assignment

DANGLE v1.1 - 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