Mambalgin-2
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 82.0 % (543 of 662) | 94.6 % (330 of 349) | 61.6 % (154 of 250) | 93.7 % (59 of 63) |
Backbone | 83.5 % (284 of 340) | 99.1 % (115 of 116) | 68.5 % (115 of 168) | 96.4 % (54 of 56) |
Sidechain | 83.2 % (313 of 376) | 92.3 % (215 of 233) | 68.4 % (93 of 136) | 71.4 % (5 of 7) |
Aromatic | 46.0 % (23 of 50) | 92.0 % (23 of 25) | 0.0 % (0 of 25) | |
Methyl | 94.4 % (34 of 36) | 100.0 % (18 of 18) | 88.9 % (16 of 18) |
1. entity
LKCFQHGKVV TCHRDMKFCY HNTGMPFRNL KLILQGCSSS CSETENNKCC STDRCNKSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.6, Details Synthetic material
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Mambalgin-2 | natural abundance | 0.2 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.76 ppm | internal | direct | 0.0 |
1H | water | protons | 4.76 ppm | internal | direct | 0.0 |
15N | water | protons | 4.76 ppm | internal | direct | 0.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.76 ppm | internal | direct | 0.0 |
1H | water | protons | 4.76 ppm | internal | direct | 0.0 |
15N | water | protons | 4.76 ppm | internal | direct | 0.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.76 ppm | internal | direct | 0.0 |
1H | water | protons | 4.76 ppm | internal | direct | 0.0 |
15N | water | protons | 4.76 ppm | internal | direct | 0.0 |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.6, Details Synthetic material
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Mambalgin-2 | natural abundance | 0.2 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.6, Details Synthetic material
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Mambalgin-2 | natural abundance | 0.2 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.6, Details Synthetic material
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Mambalgin-2 | natural abundance | 0.2 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.6, Details Synthetic material
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Mambalgin-2 | natural abundance | 0.2 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.6, Details Synthetic material
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Mambalgin-2 | natural abundance | 0.2 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 100% D2O, Temperature 298 K, pH 3.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | Mambalgin-2 | natural abundance | 0.2 mM | |
5 | D2O | natural abundance | 100 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 100% D2O, Temperature 298 K, pH 3.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | Mambalgin-2 | natural abundance | 0.2 mM | |
5 | D2O | natural abundance | 100 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 100% D2O, Temperature 298 K, pH 3.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | Mambalgin-2 | natural abundance | 0.2 mM | |
5 | D2O | natural abundance | 100 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 100% D2O, Temperature 298 K, pH 3.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | Mambalgin-2 | natural abundance | 0.2 mM | |
5 | D2O | natural abundance | 100 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19542_2mfa.nef |
Input source #2: Coordindates | 2mfa.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | True (see coordinates for details) |
Whether the assembly has a other bond | None |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
A:3:CYS:SG | A:19:CYS:SG | oxidized, CA 51.272, CB 42.039 ppm | oxidized, CA 52.258, CB 38.627 ppm | 2.021 |
A:12:CYS:SG | A:37:CYS:SG | oxidized, CA 53.036, CB 38.892 ppm | oxidized, CA 55.955, CB 48.202 ppm | 2.023 |
A:41:CYS:SG | A:49:CYS:SG | oxidized, CA 57.567, CB 40.0 ppm | oxidized, CA 53.386, CB 44.935 ppm | 2.024 |
A:50:CYS:SG | A:55:CYS:SG | oxidized, CA 55.983, CB 46.111 ppm | oxidized, CA 57.814, CB 46.236 ppm | 2.014 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30--------40--------50------- LKCFQHGKVVTCHRDMKFCYHNTGMPFRNLKLILQGCSSSCSETENNKCCSTDRCNK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||| LKCFQHGKVVTCHRDMKFCYHNTGMPFRNLKLILQGCSSSCSETENNKCCSTDRCNK
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 57 | 0 | 0 | 100.0 |
Content subtype: combined_19542_2mfa.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50------- LKCFQHGKVVTCHRDMKFCYHNTGMPFRNLKLILQGCSSSCSETENNKCCSTDRCNK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||| LKCFQHGKVVTCHRDMKFCYHNTGMPFRNLKLILQGCSSSCSETENNKCCSTDRCNK
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
57 | LYS | HZ1 | 7.493 |
57 | LYS | HZ2 | 7.493 |
57 | LYS | HZ3 | 7.493 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 349 | 328 | 94.0 |
13C chemical shifts | 250 | 143 | 57.2 |
15N chemical shifts | 66 | 58 | 87.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 116 | 115 | 99.1 |
13C chemical shifts | 114 | 52 | 45.6 |
15N chemical shifts | 56 | 53 | 94.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 233 | 213 | 91.4 |
13C chemical shifts | 136 | 91 | 66.9 |
15N chemical shifts | 10 | 5 | 50.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 20 | 20 | 100.0 |
13C chemical shifts | 20 | 15 | 75.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 25 | 23 | 92.0 |
13C chemical shifts | 25 | 0 | 0.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50------- LKCFQHGKVVTCHRDMKFCYHNTGMPFRNLKLILQGCSSSCSETENNKCCSTDRCNK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||| LKCFQHGKVVTCHRDMKFCYHNTGMPFRNLKLILQGCSSSCSETENNKCCSTDRCNK
Dihedral angle restraints
--------10--------20--------30--------40--------50------- LKCFQHGKVVTCHRDMKFCYHNTGMPFRNLKLILQGCSSSCSETENNKCCSTDRCNK |||||||||||||||||||||| |||||||||||||||||||||||||||||| | LKCFQHGKVVTCHRDMKFCYHN.GMPFRNLKLILQGCSSSCSETENNKCCSTD.C --------10--------20--------30--------40--------50-----