BMRB Entry 27277
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR27277
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Title: 1H, 13C and 15N chemical shift assignments for carbohydrate binding module 14 (CBM14) PubMed: 31891077
Deposition date: 2017-10-10 Original release date: 2020-01-08
Authors: Madland, Eva; Aachmann, Finn
Citation: Madland, Eva; Crasson, Oscar; Vandevenne, Marylene; Sorlie, Morten; Aachmann, Finn. "NMR and Fluorescence Spectroscopies Reveal the Preorganized Binding Site in Family 14 Carbohydrate-Binding Module from Human Chitotriosidase" ACS Omega 4, 21975-21984 (2019).
Assembly members:
CBM14, polymer, 57 residues, Formula weight is not available
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
CBM14: GSPTFCQGKADGLYPNPRER
SSFYSCAAGRLFQQSCPTGL
VFSNSCKCCTWNGLVPR
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 187 |
| 15N chemical shifts | 50 |
| 1H chemical shifts | 317 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | CBM14 | 1 |
Entities:
Entity 1, CBM14 57 residues - Formula weight is not available
| 1 | GLY | SER | PRO | THR | PHE | CYS | GLN | GLY | LYS | ALA | ||||
| 2 | ASP | GLY | LEU | TYR | PRO | ASN | PRO | ARG | GLU | ARG | ||||
| 3 | SER | SER | PHE | TYR | SER | CYS | ALA | ALA | GLY | ARG | ||||
| 4 | LEU | PHE | GLN | GLN | SER | CYS | PRO | THR | GLY | LEU | ||||
| 5 | VAL | PHE | SER | ASN | SER | CYS | LYS | CYS | CYS | THR | ||||
| 6 | TRP | ASN | GLY | LEU | VAL | PRO | ARG |
Samples:
15N_sample: CBM14, [U-98% 15N], 0.15 mM; sodium phosphate 50 mM
13C_15N_sample: CBM14, [U-98% 13C; U-98% 15N], 0.15 mM; sodium phosphate 50 mM
D2O_sample: CBM14 0.15 mM; sodium phosphate 50 mM
sample_conditions_1: ionic strength: 0.11 M; pH: 5.5; pressure: 1 atm; temperature: 298.1 K
sample_conditions_2: ionic strength: 0.11 M; pH: 5.5; pressure: 1 atm; temperature: 298.1 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | 15N_sample | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | 13C_15N_sample | isotropic | sample_conditions_1 |
| 3D HNCA | 13C_15N_sample | isotropic | sample_conditions_1 |
| 3D HNCO | 13C_15N_sample | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | 13C_15N_sample | isotropic | sample_conditions_1 |
| 3D HNCACB | 13C_15N_sample | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | 13C_15N_sample | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | 13C_15N_sample | isotropic | sample_conditions_1 |
| 3D H(CCO)NH | 13C_15N_sample | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | 13C_15N_sample | isotropic | sample_conditions_1 |
| 3D 1H-15N TOCSY | 15N_sample | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | 13C_15N_sample | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | D2O_sample | isotropic | sample_conditions_2 |
| 2D 1H-1H COSY | D2O_sample | isotropic | sample_conditions_2 |
| 2D 1H-1H TOCSY | D2O_sample | isotropic | sample_conditions_2 |
Software:
TOPSPIN v3.5, Bruker Biospin - collection
CARA v1.5, Keller and Wuthrich - chemical shift assignment
XEASY, Bartels et al. - chemical shift assignment
CYANA v3.97, Guntert, Mumenthaler and Wuthrich - structure solution
YASARA, YASARA - geometry optimization
NMR spectrometers:
- Bruker Avance 800 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts