BMRB Entry 51234
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51234
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Title: CI2 I57V backbone and methyl assignment PubMed: 35019273
Deposition date: 2021-12-17 Original release date: 2022-01-18
Authors: Gavrilov, Yulian; Teilum, Kaare
Citation: Gavrilov, Yulian; Kummerer, Felix; Orioli, Simone; Prestel, Andreas; Lindorff-Larsen, Kresten; Teilum, Kaare. "Double Mutant of Chymotrypsin Inhibitor 2 Stabilized through Increased Conformational Entropy" Biochemistry 61, 160-170 (2022).
Assembly members:
entity_1, polymer, 64 residues, Formula weight is not available
Natural source: Common Name: Barley Taxonomy ID: 4513 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Hordeum vulgare
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET_CI2
Entity Sequences (FASTA):
entity_1: MKTEWPELVGKSVEEAKKVI
LQDKPEAQIIVLPVGTIVTM
EYRIDRVRLFVDKLDNVAQV
PRVG
- assigned_chemical_shifts
- heteronucl_NOEs
- heteronucl_T1_relaxation
- heteronucl_T2_relaxation
| Data type | Count |
| 13C chemical shifts | 112 |
| 15N chemical shifts | 59 |
| 1H chemical shifts | 203 |
| T1 relaxation values | 118 |
| T2 relaxation values | 118 |
| heteronuclear NOE values | 118 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | CI2 I57V | 1 |
Entities:
Entity 1, CI2 I57V 64 residues - Formula weight is not available
| 1 | MET | LYS | THR | GLU | TRP | PRO | GLU | LEU | VAL | GLY | ||||
| 2 | LYS | SER | VAL | GLU | GLU | ALA | LYS | LYS | VAL | ILE | ||||
| 3 | LEU | GLN | ASP | LYS | PRO | GLU | ALA | GLN | ILE | ILE | ||||
| 4 | VAL | LEU | PRO | VAL | GLY | THR | ILE | VAL | THR | MET | ||||
| 5 | GLU | TYR | ARG | ILE | ASP | ARG | VAL | ARG | LEU | PHE | ||||
| 6 | VAL | ASP | LYS | LEU | ASP | ASN | VAL | ALA | GLN | VAL | ||||
| 7 | PRO | ARG | VAL | GLY |
Samples:
sample_1: CI2_I57V, [U-99% 13C; U-99% 15N], 1.5 mM; MES 50 mM; sodium azide 0.02%
sample_2: CI2_I57V, [U-99% 15N], 1.5 mM; MES 50 mM; sodium azide 0.02%
sample_conditions_1: ionic strength: 50 mM; pH: 6.25; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| T1/R1 relaxation | sample_2 | isotropic | sample_conditions_1 |
| T1/R1 relaxation | sample_2 | isotropic | sample_conditions_1 |
| T2/R2 relaxation | sample_2 | isotropic | sample_conditions_1 |
| T2/R2 relaxation | sample_2 | isotropic | sample_conditions_1 |
| 1H-15N heteronoe | sample_2 | isotropic | sample_conditions_1 |
| 1H-15N heteronoe | sample_2 | isotropic | sample_conditions_1 |
| 3D H(CCO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D (H)C(CO)NH | sample_1 | isotropic | sample_conditions_1 |
Software:
VNMRj - collection
NMRPipe - processing
qMDD - processing
CcpNMR - chemical shift assignment
NMR spectrometers:
- Agilent DD2 800 MHz
- Bruker AVANCE IIIHD 750 MHz
- Bruker AVANCE IIIHD 600 MHz
Related Database Links:
| PDB |
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts