1H, 13C, and 15N chemical shift assignment of KCNE3 in isotropic bicelles
MGHHHHHHGM ETTNGTETWY ESLHAVLKAL NATLHSNLLC RPGPGLGPDN QTERRASLPG RDDNSYMYIL FVMFLFAVTV GSLILGYTRS RKVDKRSDPY HVYIKNRVSM I
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 42.6 % (549 of 1289) | 22.7 % (151 of 666) | 59.3 % (302 of 509) | 84.2 % (96 of 114) |
Backbone | 73.6 % (483 of 656) | 46.0 % (104 of 226) | 87.7 % (284 of 324) | 89.6 % (95 of 106) |
Sidechain | 21.8 % (160 of 735) | 10.7 % (47 of 440) | 39.0 % (112 of 287) | 12.5 % (1 of 8) |
Aromatic | 8.7 % (11 of 126) | 9.5 % (6 of 63) | 6.5 % (4 of 62) | 100.0 % (1 of 1) |
Methyl | 14.4 % (17 of 118) | 11.9 % (7 of 59) | 16.9 % (10 of 59) |
1. KCNE3
MGHHHHHHGM ETTNGTETWY ESLHAVLKAL NATLHSNLLC RPGPGLGPDN QTERRASLPG RDDNSYMYIL FVMFLFAVTV GSLILGYTRS RKVDKRSDPY HVYIKNRVSM ISolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 6.5, Details KCNE3 in bicelles solution containing 250 mM imidazole, 20% DHPC:DMPG (3:1), 2 mM EDTA, 2 mM DTT, pH 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | KCNE3 | [U-100% 13C; U-100% 15N; U-80% 2H] | 0.8 mM | |
2 | DTT | natural abundance | 2 mM | |
3 | EDTA | natural abundance | 2 mM | |
4 | bicelles | natural abundance | 20 % | |
5 | D2O | natural abundance | 10 % | |
6 | imidazole | natural abundance | 250 mM | |
7 | H2O | natural abundance | 90 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 6.5, Details KCNE3 in bicelles solution containing 250 mM imidazole, 20% DHPC:DMPG (3:1), 2 mM EDTA, 2 mM DTT, pH 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | KCNE3 | [U-100% 13C; U-100% 15N; U-80% 2H] | 0.8 mM | |
2 | DTT | natural abundance | 2 mM | |
3 | EDTA | natural abundance | 2 mM | |
4 | bicelles | natural abundance | 20 % | |
5 | D2O | natural abundance | 10 % | |
6 | imidazole | natural abundance | 250 mM | |
7 | H2O | natural abundance | 90 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 6.5, Details KCNE3 in bicelles solution containing 250 mM imidazole, 20% DHPC:DMPG (3:1), 2 mM EDTA, 2 mM DTT, pH 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | KCNE3 | [U-100% 13C; U-100% 15N; U-80% 2H] | 0.8 mM | |
2 | DTT | natural abundance | 2 mM | |
3 | EDTA | natural abundance | 2 mM | |
4 | bicelles | natural abundance | 20 % | |
5 | D2O | natural abundance | 10 % | |
6 | imidazole | natural abundance | 250 mM | |
7 | H2O | natural abundance | 90 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 6.5, Details KCNE3 in bicelles solution containing 250 mM imidazole, 20% DHPC:DMPG (3:1), 2 mM EDTA, 2 mM DTT, pH 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | KCNE3 | [U-100% 13C; U-100% 15N; U-80% 2H] | 0.8 mM | |
2 | DTT | natural abundance | 2 mM | |
3 | EDTA | natural abundance | 2 mM | |
4 | bicelles | natural abundance | 20 % | |
5 | D2O | natural abundance | 10 % | |
6 | imidazole | natural abundance | 250 mM | |
7 | H2O | natural abundance | 90 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 6.5, Details KCNE3 in bicelles solution containing 250 mM imidazole, 20% DHPC:DMPG (3:1), 2 mM EDTA, 2 mM DTT, pH 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | KCNE3 | [U-100% 13C; U-100% 15N; U-80% 2H] | 0.8 mM | |
2 | DTT | natural abundance | 2 mM | |
3 | EDTA | natural abundance | 2 mM | |
4 | bicelles | natural abundance | 20 % | |
5 | D2O | natural abundance | 10 % | |
6 | imidazole | natural abundance | 250 mM | |
7 | H2O | natural abundance | 90 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 6.5, Details KCNE3 in bicelles solution containing 250 mM imidazole, 20% DHPC:DMPG (3:1), 2 mM EDTA, 2 mM DTT, pH 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | KCNE3 | [U-100% 13C; U-100% 15N; U-80% 2H] | 0.8 mM | |
2 | DTT | natural abundance | 2 mM | |
3 | EDTA | natural abundance | 2 mM | |
4 | bicelles | natural abundance | 20 % | |
5 | D2O | natural abundance | 10 % | |
6 | imidazole | natural abundance | 250 mM | |
7 | H2O | natural abundance | 90 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 6.5, Details KCNE3 in bicelles solution containing 250 mM imidazole, 20% DHPC:DMPG (3:1), 2 mM EDTA, 2 mM DTT, pH 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | KCNE3 | [U-100% 13C; U-100% 15N; U-80% 2H] | 0.8 mM | |
2 | DTT | natural abundance | 2 mM | |
3 | EDTA | natural abundance | 2 mM | |
4 | bicelles | natural abundance | 20 % | |
5 | D2O | natural abundance | 10 % | |
6 | imidazole | natural abundance | 250 mM | |
7 | H2O | natural abundance | 90 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_16621_2ndj.nef |
Input source #2: Coordindates | 2ndj.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 | None |
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)
NoneNon-standard residues
NoneSequence alignments
-----------------10--------20--------30--------40--------50--------60--------70--------80--------90- MGHHHHHHGMETTNGTETWYESLHAVLKALNATLHSNLLCRPGPGLGPDNQTEERRASLPGRDDNSYMYILFVMFLFAVTVGSLILGYTRSRKVDKRSDP |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MGHHHHHHGMETTNGTETWYESLHAVLKALNATLHSNLLCRPGPGLGPDNQTEERRASLPGRDDNSYMYILFVMFLFAVTVGSLILGYTRSRKVDKRSDP --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ------100--- YHVYIKNRVSMI |||||||||||| YHVYIKNRVSMI -------110--
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 112 | 0 | 0 | 100.0 |
Content subtype: combined_16621_2ndj.nef
Assigned chemical shifts
-----------------10--------20--------30--------40--------50--------60--------70--------80--------90- MGHHHHHHGMETTNGTETWYESLHAVLKALNATLHSNLLCRPGPGLGPDNQTEERRASLPGRDDNSYMYILFVMFLFAVTVGSLILGYTRSRKVDKRSDP ||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||| .........METTNGTETWYESLHAVLKALNATLHSNLLCRPGPGLGPDNQT.ERRASLPGRDDNSYMYILFVMFLFAVTVGSLILGYTRSRKVDKRSDP ------100--- YHVYIKNRVSMI |||||||||||| YHVYIKNRVSMI
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
42 | GLN | CD | 28.448 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 513 | 283 | 55.2 |
15N chemical shifts | 123 | 96 | 78.0 |
1H chemical shifts | 672 | 95 | 14.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 224 | 188 | 83.9 |
15N chemical shifts | 107 | 95 | 88.8 |
1H chemical shifts | 228 | 94 | 41.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 289 | 95 | 32.9 |
15N chemical shifts | 16 | 1 | 6.2 |
1H chemical shifts | 444 | 1 | 0.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 64 | 5 | 7.8 |
1H chemical shifts | 64 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 62 | 0 | 0.0 |
15N chemical shifts | 1 | 1 | 100.0 |
1H chemical shifts | 63 | 1 | 1.6 |
Distance restraints
-----------------10--------20--------30--------40--------50--------60--------70--------80--------90- MGHHHHHHGMETTNGTETWYESLHAVLKALNATLHSNLLCRPGPGLGPDNQTEERRASLPGRDDNSYMYILFVMFLFAVTVGSLILGYTRSRKVDKRSDP || |||||||||| || |||||||| |||| || |||| ||| |||||| ||||||||||||||||| |||| ||||||||| ...........TT.GTETWYESLH.VL.ALNATLHS.LLCR.......DN.TEER.ASL.GRDDNS.MYILFVMFLFAVTVGSL.LGYT.SRKVDKRSD. ------100--- YHVYIKNRVSMI |||||||| ||| YHVYIKNR.SMI
Dihedral angle restraints
-----------------10--------20--------30--------40--------50--------60--------70--------80--------90- MGHHHHHHGMETTNGTETWYESLHAVLKALNATLHSNLLCRPGPGLGPDNQTEERRASLPGRDDNSYMYILFVMFLFAVTVGSLILGYTRSRKVDKRSDP ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .........METTNGTETWYESLHAVLKALNATLHSNLLCRPGPGLGPDNQTEERRASLPGRDDNSYMYILFVMFLFAVTVGSLILGYTRSRKVDKRSDP ------100--- YHVYIKNRVSMI |||||||||||| YHVYIKNRVSMI
RDC restraints