BMRB Entry 52768

Name: Chemical shift assignment of protein design x56
Published: 2025-01-23

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR52768

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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:

Chemical shift assignment of protein design x56

Deposition date:

2024-12-19

Original release date:

2025-01-23

Authors:

Hennig, Janosch; Schweimer, Kristian

Citation:

Citation: Hennig, Janosch; Schweimer, Kristian. "AlphaDesign: A de novo protein design framework based on AlphaFold" .

Assembly members:

Assembly members:
entity_1, polymer, 52 residues, Formula weight is not available

Natural source:

Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pAY48

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: SMMIINKGIEEVQEPDKTVL VETLIIEGEDGEYIIKLIKY PDGSSRIEVEKK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	178
15N chemical shifts	37
1H chemical shifts	298

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	x56	1

Entities:

Entity 1, x56 52 residues - Formula weight is not available

1

SER

MET

ILE

ASN

LYS

GLY

ILE

GLU

2

GLU

VAL

GLN

GLU

PRO

ASP

LYS

THR

VAL

LEU

3

VAL

GLU

THR

LEU

ILE

GLU

GLY

GLU

ASP

4

GLY

GLU

TYR

ILE

LYS

LEU

ILE

LYS

TYR

5

PRO

ASP

GLY

SER

ARG

ILE

GLU

VAL

GLU

6

LYS

Samples:

sample_1: x56, [U-100% 13C; U-100% 15N], 300 uM; H2O 90%; D2O, [U-100% 2H], 10%

sample_conditions_1: ionic strength: 100 mM; pH: 7; 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
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D (H)CCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1

Software:

CARA - chemical shift assignment

NMR spectrometers:

Bruker Avance 600 MHz
Bruker AVANCE III 700 MHz
Bruker AVANCE III 900 MHz

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