Capped-strapped peptide
Polymer type: polypeptide(L)
Total | 1H | 13C | |
---|---|---|---|
All | 76.6 % (85 of 111) | 87.7 % (57 of 65) | 60.9 % (28 of 46) |
Backbone | 71.2 % (42 of 59) | 91.3 % (21 of 23) | 58.3 % (21 of 36) |
Sidechain | 84.4 % (54 of 64) | 85.7 % (36 of 42) | 81.8 % (18 of 22) |
Methyl | 100.0 % (12 of 12) | 100.0 % (6 of 6) | 100.0 % (6 of 6) |
1. entity 1
XTPRQARAAR AAXCXSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 4.0, Details 0.6 mM Capped-strapped peptide A37, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Capped-strapped peptide A37 | natural abundance | 0.6 mM |
Bruker AvanceII - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 4.0, Details 0.6 mM Capped-strapped peptide A37, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Capped-strapped peptide A37 | natural abundance | 0.6 mM |
Bruker AvanceII - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 4.0, Details 0.6 mM Capped-strapped peptide A37, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Capped-strapped peptide A37 | natural abundance | 0.6 mM |
Bruker AvanceII - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 4.0, Details 0.6 mM Capped-strapped peptide A37, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Capped-strapped peptide A37 | natural abundance | 0.6 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_30333_6anf.nef |
Input source #2: Coordindates | 6anf.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | None |
Whether the assembly has a other bond | True (see coodinates for details) |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
1:1:H00:SD | 2:1:B0I:CB1 | unknown | unknown | n/a |
1:1:H00:C | 1:2:THR:N | unknown | unknown | n/a |
1:12:ALA:C | 1:13:DAL:N | unknown | unknown | n/a |
1:13:DAL:C | 1:14:CYS:N | unknown | unknown | n/a |
1:14:CYS:C | 1:15:NH2:N | unknown | unknown | n/a |
1:14:CYS:SG | 2:1:B0I:CB2 | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
A | 1 | H00 | 4-sulfanylbutanoic acid | Assigned chemical shifts, Coordinates |
A | 13 | DAL | D-ALANINE | Assigned chemical shifts, Distance restraints, Torsion angle restraints, Coordinates |
A | 15 | NH2 | AMINO GROUP | Assigned chemical shifts, Coordinates |
B | 1 | B0I | 3,3'-dimethyl-1,1'-biphenyl | Assigned chemical shifts |
Sequence alignments
--------10----- XTPRQARAARAAXCX ||||||||||||||| XTPRQARAARAAXCX
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 15 | 0 | 0 | 100.0 |
Content subtype: combined_30333_6anf.nef
Assigned chemical shifts
--------10----- XTPRQARAARAAXCX ||||||||||||||| XTPRQARAARAAXCX
- X | X
Comp_index_ID | Comp_ID |
---|---|
1 | H00 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 70 | 68 | 97.1 |
13C chemical shifts | 48 | 30 | 62.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 25 | 24 | 96.0 |
13C chemical shifts | 25 | 11 | 44.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 45 | 44 | 97.8 |
13C chemical shifts | 23 | 19 | 82.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 7 | 7 | 100.0 |
13C chemical shifts | 7 | 7 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Comp_index_ID | Comp_ID |
---|---|
1 | B0I |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Covalent bonds
Distance restraints
--------10----- XTPRQARAARAAXCX ||||||||||||| .TPRQARAARAAXC --------10----
Dihedral angle restraints
--------10----- XTPRQARAARAAXCX |||||||||||| .TPRQARAARAAX --------10---