BMRB Entry 50488

Name: 1H and 13C chemical shifts for [DOrn1,DPro2] analogue of hECP30 in aqueous solution
Published: 2021-08-11

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50488

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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 and 13C chemical shifts for [DOrn1,DPro2] analogue of hECP30 in aqueous solution

Deposition date:

2020-09-30

Original release date:

2021-08-11

Authors:

Chaves-Arquero, Belen; Jimenez, M. Angeles

Citation:

Citation: Sandin, Daniel; Valle, Javier; Chaves-Arquero, Belen; Prats-Ejarque, Guillem; Larrosa, Maria-Nieves; Gonzalez, Juan; Jimenez, M. Angeles; Boix, Ester; Andreu, David; Torrent, Marc. "Rationally Modified Antimicrobial Peptides from the N-Terminal Domain of Human RNase 3 Show Exceptional Serum Stability" J. Med. Chem. 64, 11472-11482 (2021).
PubMed: 34342438

Assembly members:

Assembly members:
entity_1, polymer, 31 residues, 3505.15 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: XXFTXAQWFAIQHISPXTIA MXAINNYXWXX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
- assigned_chemical_shifts_2

Data type	Count
13C chemical shifts	234
1H chemical shifts	474

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	[D-Orn1,D-Pro2]-Orn-hECP30	1

Entities:

Entity 1, [D-Orn1,D-Pro2]-Orn-hECP30 31 residues - 3505.15 Da.

X1 and P2 are D-aminoacids X1 is D-Orn1 P2 is D-Pro2

1

ORD

DPR

PHE

THR

ORN

ALA

GLN

TRP

PHE

ALA

2

ILE

GLN

HIS

ILE

SER

PRO

ORN

THR

ILE

ALA

3

MET

ORN

ALA

ILE

ASN

TYR

ORN

TRP

ORN

4

NH2

Samples:

sample_1: [D-Orn1,D-Pro2]-Orn-hECP30 1 mM; H2O 90 v/v; D2O, [U-100% 2H], 10 v/v; DSS 0.1 mM

sample_2: [D-Orn1,D-Pro2]-Orn-hECP30 1 mM; D2O, [U-100% 2H], 100%; DSS 0.1 mM

sample_conditions_1: pH: 4.4; pressure: 1 atm; temperature: 298 K

sample_conditions_2: pH: 4.4; pressure: 1 atm; temperature: 278 K

Experiments:

Name	Sample	Sample state	Sample conditions
1D 1H	sample_1	isotropic	sample_conditions_2
2D 1H-1H COSY	sample_1	isotropic	sample_conditions_2
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_2
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_2
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_2
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_2
1D 1H	sample_2	isotropic	sample_conditions_2
2D 1H-1H TOCSY	sample_2	isotropic	sample_conditions_2
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_2
2D 1H-13C HSQC aliphatic	sample_2	isotropic	sample_conditions_2
1D 1H	sample_1	isotropic	sample_conditions_1
2D 1H-1H COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1
1D 1H	sample_2	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_2	isotropic	sample_conditions_1

Software:

TOPSPIN - collection, processing

SPARKY - chemical shift assignment, peak picking

NMR spectrometers:

Bruker Avance 600 MHz