BMRB Entry 51536

Name: 1H and 13C chemical shifts for retroenantio crotalicidin in DPC micelles
Published: 2022-10-19

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51536

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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 retroenantio crotalicidin in DPC micelles

Deposition date:

2022-07-28

Original release date:

2022-10-19

Authors:

Jimenez, M. Angeles

Citation:

Citation: Carrera, Adam; Defaus, Sira; Perez-Peinado, Clara; Sandin, Daniel; Torrent, Marc; Jimenez, M. Angeles; Andreu, David. "Examining Topoisomers of a Snake-Venom-Derived Peptide for Improved Antimicrobial and Antitumoral Properties" Biomedicines 10, 2110-2110 (2022).
PubMed: 36140211

Assembly members:

Assembly members:
entity_1, polymer, 35 residues, 4151.41 Da.

Natural source:

Natural source: Common Name: tropical rattlesnake Taxonomy ID: 8731 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Crotalos durissus

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: FPITVGIVMPKKFIKKLRKK VSKKVKKFFKKFRKX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
- assigned_chemical_shifts_2

Data type	Count
13C chemical shifts	230
1H chemical shifts	522

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Ctn retroenantio	1

Entities:

Entity 1, Ctn retroenantio 35 residues - 4151.41 Da.

All aminoacids are D

1

PHE

PRO

ILE

THR

VAL

GLY

ILE

VAL

MET

PRO

2

LYS

PHE

ILE

LYS

LEU

ARG

LYS

3

VAL

SER

LYS

VAL

LYS

PHE

LYS

4

LYS

PHE

ARG

LYS

NH2

Samples:

sample_1: Ctn retroenantio 1 mM; DPC, [U-98% 2H], 30 mM; DSS 0.1 mM; H2O 90 % v/v; D2O, [U-100% 2H], 10 % v/v

sample_conditions_1: ionic strength: 0 M; pH: 3.0; pressure: 1 atm; temperature: 298 K

sample_conditions_2: ionic strength: 0 M; pH: 3.0; pressure: 1 atm; temperature: 308 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D DQF-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
2D DQF-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

Software:

SPARKY - chemical shift assignment, data analysis

TOPSPIN - collection, processing

TALOS - data analysis

CYANA - structure solution

NMR spectrometers:

Bruker AVANCE NEO 600 MHz