BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

BMRB Entry 17853

Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR17853

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Title: Backbone and sidechain 1H 13C and 15N chemical shift assignement of the catalytic domain from   PubMed: 22205447

Deposition date: 2011-08-10 Original release date: 2012-01-18

Authors: Sauve, Simon; Aubin, Yves

Citation: Sauve, Simon; Gingras, Genevieve; Aubin, Yves. "Backbone and side chain 1H, 13C and 15N resonance assignments of the catalytic domain of diphtheria toxin."  Biomol. NMR Assignments 6, 189-192 (2012).

Assembly members:
DTA, polymer, 205 residues, Formula weight is not available

Natural source:   Common Name: Corynebacterium diphtheriae   Taxonomy ID: 1717   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Corynebacterium diphtheriae

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

Entity Sequences (FASTA):
DTA: GADDVVDSSKSFVMENFSSY HGTKPGYVDSIQKGIQKPKS GTQGNYDDDWKGFYSTDNKY DAAGYSVDNENPLSGKAGGV VKVTYPGLTKVLALKVDNAE TIKKELGLSLTEPLMEQVGT EEFIKRFGDGASRVVLSLPF AEGSSSVEYINNWEQAKALS VELEINFETRGKRGQDAMYE YMAQACAGNRVRRSVGSSLS CINLD

Data sets:
Data typeCount
13C chemical shifts663
15N chemical shifts193
1H chemical shifts824

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1DTA1

Entities:

Entity 1, DTA 205 residues - Formula weight is not available

1   GLYALAASPASPVALVALASPSERSERLYS
2   SERPHEVALMETGLUASNPHESERSERTYR
3   HISGLYTHRLYSPROGLYTYRVALASPSER
4   ILEGLNLYSGLYILEGLNLYSPROLYSSER
5   GLYTHRGLNGLYASNTYRASPASPASPTRP
6   LYSGLYPHETYRSERTHRASPASNLYSTYR
7   ASPALAALAGLYTYRSERVALASPASNGLU
8   ASNPROLEUSERGLYLYSALAGLYGLYVAL
9   VALLYSVALTHRTYRPROGLYLEUTHRLYS
10   VALLEUALALEULYSVALASPASNALAGLU
11   THRILELYSLYSGLULEUGLYLEUSERLEU
12   THRGLUPROLEUMETGLUGLNVALGLYTHR
13   GLUGLUPHEILELYSARGPHEGLYASPGLY
14   ALASERARGVALVALLEUSERLEUPROPHE
15   ALAGLUGLYSERSERSERVALGLUTYRILE
16   ASNASNTRPGLUGLNALALYSALALEUSER
17   VALGLULEUGLUILEASNPHEGLUTHRARG
18   GLYLYSARGGLYGLNASPALAMETTYRGLU
19   TYRMETALAGLNALACYSALAGLYASNARG
20   VALARGARGSERVALGLYSERSERLEUSER
21   CYSILEASNLEUASP

Samples:

sample_1: DTA, [U-99% 13C; U-99% 15N], 1.5 mM; sodium phosphate 2 mM; DSS 1 mM; H2O 95%; D2O 5%

sample_conditions_1: pH: 6; pressure: 1 atm; temperature: 308 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D HNHAsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D HCCH-COSYsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1

Software:

NMRView, Johnson, One Moon Scientific - data analysis

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMR spectrometers:

  • Bruker Avance 700 MHz
  • Varian INOVA 600 MHz

Related Database Links:

PDB
DBJ BAB03348 BAG06867 BAG06868 BAG06869 BAH57338
EMBL CAA24778 CAA25302 CAE11230 CAE48728
GB AAA32182 AAA32183 AAA72358 AAA72359 AAA72360
PIR DOCGA
PRF 1007216A 1007216B 1305345A 760286A
REF WP_003850266 WP_014835773 WP_029975703 WP_038617330 WP_044032678
SP P00587 P00588 P00589

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts