BMRB Entry 53421
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR53421
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
All files associated with the entry
Citation: Henot, Faustine; Vibert, Beatrice; Giraud, Arthur; Dbira, Sarra; Imbert, Lionel; Favier, Adrien; Guntert, Peter; Clavier, Severine; Crublet, Elodie; Doyen, Camille; Boisbouvier, Jerome; Frances, Oriane. "A Fast and efficient strategy for the NMR assignment of Fab methyl groups" J. Biomol. NMR ., .-..
Assembly members:
entity_1, polymer, 274 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: cell free synthesis Host organism: Escherichia coli Vector: pIVEX 2.4d
Entity Sequences (FASTA):
entity_1: MSGSHHHHHHSSGIEGRGRE
NLYFQGQVQLVESGGGVVQP
GRSLRLSCAASGFTFSSYTM
HWVRQAPGKGLEWVTFISYD
GNNKYYADSVKGRFTISRDN
SKNTLYLQMNSLRAEDTAIY
YCARTGWLGPFDYWGQGTLV
TVSSGGGGSGGGGSGGGGSG
GGGSEIVLTQSPGTLSLSPG
ERATLSCRASQSVGSSYLAW
YQQKPGQAPRLLIYGAFSRA
TGIPDRFSGSGSGTDFTLTI
SRLEPEDFAVYYCQQYGSSP
WTFGQGTKVEIKRT
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 504 |
| 15N chemical shifts | 136 |
| 1H chemical shifts | 460 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | ScFv | 1 |
Entities:
Entity 1, ScFv 274 residues - Formula weight is not available
| 1 | MET | SER | GLY | SER | HIS | HIS | HIS | HIS | HIS | HIS | ||||
| 2 | SER | SER | GLY | ILE | GLU | GLY | ARG | GLY | ARG | GLU | ||||
| 3 | ASN | LEU | TYR | PHE | GLN | GLY | GLN | VAL | GLN | LEU | ||||
| 4 | VAL | GLU | SER | GLY | GLY | GLY | VAL | VAL | GLN | PRO | ||||
| 5 | GLY | ARG | SER | LEU | ARG | LEU | SER | CYS | ALA | ALA | ||||
| 6 | SER | GLY | PHE | THR | PHE | SER | SER | TYR | THR | MET | ||||
| 7 | HIS | TRP | VAL | ARG | GLN | ALA | PRO | GLY | LYS | GLY | ||||
| 8 | LEU | GLU | TRP | VAL | THR | PHE | ILE | SER | TYR | ASP | ||||
| 9 | GLY | ASN | ASN | LYS | TYR | TYR | ALA | ASP | SER | VAL | ||||
| 10 | LYS | GLY | ARG | PHE | THR | ILE | SER | ARG | ASP | ASN | ||||
| 11 | SER | LYS | ASN | THR | LEU | TYR | LEU | GLN | MET | ASN | ||||
| 12 | SER | LEU | ARG | ALA | GLU | ASP | THR | ALA | ILE | TYR | ||||
| 13 | TYR | CYS | ALA | ARG | THR | GLY | TRP | LEU | GLY | PRO | ||||
| 14 | PHE | ASP | TYR | TRP | GLY | GLN | GLY | THR | LEU | VAL | ||||
| 15 | THR | VAL | SER | SER | GLY | GLY | GLY | GLY | SER | GLY | ||||
| 16 | GLY | GLY | GLY | SER | GLY | GLY | GLY | GLY | SER | GLY | ||||
| 17 | GLY | GLY | GLY | SER | GLU | ILE | VAL | LEU | THR | GLN | ||||
| 18 | SER | PRO | GLY | THR | LEU | SER | LEU | SER | PRO | GLY | ||||
| 19 | GLU | ARG | ALA | THR | LEU | SER | CYS | ARG | ALA | SER | ||||
| 20 | GLN | SER | VAL | GLY | SER | SER | TYR | LEU | ALA | TRP | ||||
| 21 | TYR | GLN | GLN | LYS | PRO | GLY | GLN | ALA | PRO | ARG | ||||
| 22 | LEU | LEU | ILE | TYR | GLY | ALA | PHE | SER | ARG | ALA | ||||
| 23 | THR | GLY | ILE | PRO | ASP | ARG | PHE | SER | GLY | SER | ||||
| 24 | GLY | SER | GLY | THR | ASP | PHE | THR | LEU | THR | ILE | ||||
| 25 | SER | ARG | LEU | GLU | PRO | GLU | ASP | PHE | ALA | VAL | ||||
| 26 | TYR | TYR | CYS | GLN | GLN | TYR | GLY | SER | SER | PRO | ||||
| 27 | TRP | THR | PHE | GLY | GLN | GLY | THR | LYS | VAL | GLU | ||||
| 28 | ILE | LYS | ARG | THR |
Samples:
sample_1: Single Chain Fragment Variable (ScFv) from ipilimumab, [Met, Ala: 13CH3], 172 uM; MES 50 mM; NaCl 100 mM
sample_2: Single Chain Fragment Variable (ScFv) from ipilimumab, [Met, Ile-d1, Thr: 13CH3], 153 uM; MES 50 mM; NaCl 100 mM
sample_3: Single Chain Fragment Variable (ScFv) from ipilimumab, [Met, Val-pro-S, Val-pro-R: 13CH3], 47 uM; MES 50 mM; NaCl 100 mM
sample_4: Single Chain Fragment Variable (ScFv) from ipilimumab, [Met, Ile-d1, Val-pro-S: 13CH3], 20 uM; MES 50 mM; NaCl 100 mM
sample_5: Single Chain Fragment Variable (ScFv) from ipilimumab, [Met, Leu-pro-R: 13CH3], 114 uM; MES 50 mM; NaCl 100 mM
sample_6: Single Chain Fragment Variable (ScFv) from ipilimumab, [U-13C; U-15N], 218 uM; MES 50 mM; NaCl 100 mM
sample_conditions_1: ionic strength: 0.125 M; pH: 6.5; pressure: 1 atm; temperature: 313 K
sample_conditions_2: ionic strength: 0.125 M; pH: 6.9; pressure: 1 atm; temperature: 313 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-13C HMQC | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-13C HMQC | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-13C HMQC | sample_3 | isotropic | sample_conditions_2 |
| 2D 1H-13C HMQC | sample_4 | isotropic | sample_conditions_2 |
| 2D 1H-13C HMQC | sample_5 | isotropic | sample_conditions_2 |
| 2D 1H-13C HMQC | sample_6 | isotropic | sample_conditions_1 |
| 2D 1H-15N TROSY | sample_6 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_6 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_6 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_6 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_6 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_6 | isotropic | sample_conditions_1 |
| 3D HN(CA)CO | sample_6 | isotropic | sample_conditions_1 |
| 3D HCH NOESY | sample_6 | isotropic | sample_conditions_1 |
Software:
CcpNMR - data analysis, peak picking
TOPSPIN - collection, processing
NMRPipe - processing
Chimera - data analysis
NMR spectrometers:
- Bruker AVANCE III 600 MHz
- Bruker AVANCE NEO 800 MHz
- Bruker AVANCE NEO 850 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated peaks
SPARKY: Backbone
or all simulated peaks