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 18600

Title: S67   PubMed: 23342149

Deposition date: 2012-07-18 Original release date: 2013-01-09

Authors: Loening, Nikolaus; Wilson, Zachary; Zobel-Thropp, Pamela; Binford, Greta

Citation: Loening, Nikolaus; Wilson, Zachary; Zobel-Thropp, Pamela; Binford, Greta. "Solution Structures of Two Homologous Venom Peptides from Sicarius dolichocephalus."  PLoS ONE 8, e54401-e54401 (2013).

Assembly members:
S67, polymer, 36 residues, 4244.7665 Da.

Natural source:   Common Name: Spiders   Taxonomy ID: 571538   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Sicarius dolichocephalus

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

Entity Sequences (FASTA):

Data sets:
Data typeCount
13C chemical shifts288
15N chemical shifts49
1H chemical shifts441

Additional metadata:

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


Entity Assembly IDEntity NameEntity ID


Entity 1, S67 36 residues - 4244.7665 Da.

0Gly is an expression artifact



13C_15N: S67, [U-98% 15N], 0.2 ± 5e-05 mM; H2O 95%; D2O, [U-2H], 5%

13C_15N-D2O: S67, [U-98% 15N], 0.35 ± 5e-05 mM; D2O, [U-2H], 100%

sample_new_1: S67, [U-13C; U-15N], 0.2 ± 0.05 mM; H2O 95%; D2O, [U-2H], 5%

Standard: ionic strength: 0.020 M; pH: 6.000; pressure: 1.000 atm; temperature: 310.000 K

21min: Time: 21.000 mins

37min: Time: 37.000 mins

54min: Time: 54.000 mins

70min: Time: 70.000 mins

93min: Time: 93.000 mins

117min: Time: 117.000 mins

155min: Time: 155.000 mins

194min: Time: 194.000 mins

330min: Time: 330.000 mins

507min: Time: 507.000 mins

12min: Time: 12.000 mins


NameSampleSample stateSample conditions
2D 1H-13C HSQC/HMQC13C_15NisotropicStandard
2D 1H-13C HSQC/HMQC13C_15NisotropicStandard
3D HNCO13C_15NisotropicStandard
HNcaCo (HNcaCO)13C_15NisotropicStandard
HNcoCaCb (H[N[co[{CA|ca[C]}]]])13C_15NisotropicStandard
3D HNCACB13C_15NisotropicStandard
2D 1H-1H NOESY13C_15NisotropicStandard
2D 1H-1H TOCSY13C_15NisotropicStandard
HccoNH (HccoNH)13C_15NisotropicStandard
3D C(CO)NH13C_15NisotropicStandard
2D 1H-15N HSQC/HMQC13C_15NisotropicStandard
3D 1H-15N NOESY13C_15NisotropicStandard
3D 1H-13C NOESY13C_15NisotropicStandard
3D 1H-13C NOESY13C_15NisotropicStandard
3D HCACO13C_15N-D2OisotropicStandard
3D HCCH-TOCSY13C_15N-D2OisotropicStandard
3D 1H-13C NOESY13C_15N-D2OisotropicStandard
2D 1H-13C HSQC/HMQC13C_15N-D2OisotropicStandard
2D 1H-13C HSQC/HMQC13C_15N-D2OisotropicStandard
2D 1H-15N HSQC/HMQC13C_15N-D2Oisotropic21min
2D 1H-15N HSQC/HMQC13C_15N-D2Oisotropic37min
2D 1H-15N HSQC/HMQC13C_15N-D2Oisotropic54min
2D 1H-15N HSQC/HMQC13C_15N-D2Oisotropic70min
2D 1H-15N HSQC/HMQC13C_15N-D2Oisotropic93min
2D 1H-15N HSQC/HMQC13C_15N-D2Oisotropic117min
2D 1H-15N HSQC/HMQC13C_15N-D2Oisotropic155min
2D 1H-15N HSQC/HMQC13C_15N-D2Oisotropic194min
2D 1H-15N HSQC/HMQC13C_15N-D2Oisotropic330min
2D 1H-15N HSQC/HMQC13C_15N-D2Oisotropic507min
2D 1H-15N HSQC/HMQC13C_15N-D2Oisotropic12min
13C CT-HSQCsample_new_1solutionStandard
13C CT-HSQC AROMATICsample_new_1solutionStandard
15N HMQCsample_new_1solutionStandard
1H NOESY (120MS)sample_new_1solutionStandard
1H TOCSY (120MS)sample_new_1solutionStandard


ARIA v2.3.2, Rieping W., Habeck M., Bardiaux B., Bernard A., Malliavin T.E., Nilges M. - NOE assignment, structure calculation

AutoDep v4.3, PDBe - collection

CNS_1.2_PATCH_LEVEL v1, Brunger, Adams, Clore, Gros, Nilges and Read - data analysis

ANALYSIS v2.2, CCPN - chemical shift assignment, project management

TALOS+ v3.60F1, Yang Shen, Frank Delaglio, Gabriel Cornilescu, and Ad Bax - protein backbone dihedral angle prediction

TALOSPLUS_3.60F1 vany, Cornilescu, Delaglio and Bax - data analysis

NMR spectrometers:

  • Bruker DMX 600 MHz
  • Bruker Avance 750 MHz
  • Bruker Avance 600 MHz
  • Bruker Avance 600 MHz
  • Bruker DMX, AVANCE 600 MHz

Related Database Links:


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