BMRB Entry 18873
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR18873
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry
Title: Chemical shift assignment for Lewisx with a (CH2)3NH2 spacer PubMed: 24001318
Deposition date: 2012-12-04 Original release date: 2013-09-26
Authors: Zierke, Mirko; Ernst, Beat; Allain, Frederic; Schubert, Mario
Citation: Zierke, Mirko; Smiesko, Martin; Rabbani, Said; Aeschbacher, Thomas; Cutting, Brian; Allain, Frederic; Schubert, Mario; Ernst, Beat. "Stabilization of Branched Oligosaccharides: Lewis(x) Benefits from a Nonconventional C-H...O Hydrogen Bond" J. Am. Chem. Soc. 135, 13464-13472 (2013).
Assembly members:
Lewisx-sp8, polymer, 4 residues, Formula weight is not available
entity_ACY, non-polymer, 60.052 Da.
Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
Lewisx-sp8: XXXX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 22 |
| 1H chemical shifts | 31 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Lewisx | 1 |
| 2 | HAc | 2 |
Entities:
Entity 1, Lewisx 4 residues - Formula weight is not available
| 1 | SP8a | NAG | GAL | FUC |
Entity 2, HAc - C2 H4 O2 - 60.052 Da.
| 1 | ACY |
Samples:
sample_1: Lewisx-sp8 12.5 mM; acetic acid 12.5 mM
sample_conditions_1: ionic strength: 0 M; pH: 7.0; pressure: 1 atm; temperature: 293 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-13C HSQC | 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 HMQC-COSY | sample_1 | isotropic | sample_conditions_1 |
Software:
SPARKY, Goddard - chemical shift assignment
NMR spectrometers:
- Bruker Avance 500 MHz
- Bruker Avance 900 MHz