Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 17032

Title: 1H, 13C, and 15N chemical shifts and structure of brazzein-derived peptide CKR-PNG   PubMed: 21765060

Authors: Dittli, Sannali; Assadi-Porter, Fariba; Rao, Hongyu; Tonelli, Marco

Citation: Dittli, Sannali; Rao, Hongyu; Tonelli, Marco; Quijada, Jeniffer; Markley, John; Max, Marianna; Assadi-Porter, Fariba; Maillet, Emeline. "Structural role of the terminal disulfide bond in the sweetness of brazzein."  Chem. Senses 36, 821-830 (2011).

Assembly members:
CKR-PNG, polymer, 18 residues, 2138 Da.

Natural source:   Common Name: Pentadiplandra brazzeana   Taxonomy ID: 43545   Superkingdom: Eukaryota   Kingdom: Viridiplantae   Genus/species: Pentadiplandra brazzeana

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

Entity Sequences (FASTA):

Data sets:
Data typeCount
13C chemical shifts67
15N chemical shifts17
1H chemical shifts105
heteronuclear NOE values16

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Entity Assembly IDEntity NameEntity ID


Entity 1, CKR-PNG 18 residues - 2138 Da.



DL-CKR-PNG: CKR-PNG, [U-99% 13C; U-99% 15N], 1 – 2 mM; DSS 17 uM; H2O 90%; D2O 10%

15N-CKR-PNG: CKR-PNG, [U-99% 15N], 1 – 2 mM; DSS 17 uM; H2O 90%; D2O 10%

CKR-PNG_conditions: pH: 5.0; pressure: 1 atm; temperature: 273 K


NameSampleSample stateSample conditions
2D 1H-15N HSQCDL-CKR-PNGisotropicCKR-PNG_conditions
2D 1H-13C HSQCDL-CKR-PNGisotropicCKR-PNG_conditions
3D CBCA(CO)NHDL-CKR-PNGisotropicCKR-PNG_conditions
3D C(CO)NHDL-CKR-PNGisotropicCKR-PNG_conditions
3D HNCODL-CKR-PNGisotropicCKR-PNG_conditions
3D HNCACBDL-CKR-PNGisotropicCKR-PNG_conditions
3D HBHA(CO)NHDL-CKR-PNGisotropicCKR-PNG_conditions
3D H(CCO)NHDL-CKR-PNGisotropicCKR-PNG_conditions
3D 1H-15N NOESYDL-CKR-PNGisotropicCKR-PNG_conditions
3D 1H-13C NOESYDL-CKR-PNGisotropicCKR-PNG_conditions
2D 1H-15N HSQC15N-CKR-PNGisotropicCKR-PNG_conditions


VNMRJ, Varian - collection

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

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

PINE, Bahrami, Markley, Assadi, and Eghbalnia - chemical shift assignment

SPARKY, Goddard - chemical shift assignment, peak picking

TALOS, Cornilescu, Delaglio and Bax - data analysis

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - refinement, structure solution

PSVS, Bhattacharya and Montelione - validation

NMR spectrometers:

  • Varian INOVA 800 MHz
  • Varian INOVA 600 MHz

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