Backbone 1H, 13C, and 15N Chemical Shift Assignments for designed protein E_1r26
MARPSNVKPS PHVIKSLEEL REATASNRIS VIVFTHPDSK RSKEIKEKLK KLAEEFPDVD IYLVDTSTNP EAREWYNITS VPTFVIEKGG EPLGEVKGPD IDKLRETLDE LLARLEHHHH HH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 71.2 % (1029 of 1446) | 75.2 % (570 of 758) | 61.9 % (353 of 570) | 89.8 % (106 of 118) |
Backbone | 80.4 % (574 of 714) | 89.5 % (214 of 239) | 70.4 % (255 of 362) | 92.9 % (105 of 113) |
Sidechain | 66.1 % (562 of 850) | 68.0 % (353 of 519) | 64.1 % (209 of 326) | 0.0 % (0 of 5) |
Aromatic | 6.7 % (6 of 90) | 13.3 % (6 of 45) | 0.0 % (0 of 44) | 0.0 % (0 of 1) |
Methyl | 50.0 % (69 of 138) | 53.6 % (37 of 69) | 46.4 % (32 of 69) |
1. E 1r26
MARPSNVKPS PHVIKSLEEL REATASNRIS VIVFTHPDSK RSKEIKEKLK KLAEEFPDVD IYLVDTSTNP EAREWYNITS VPTFVIEKGG EPLGEVKGPD IDKLRETLDE LLARLEHHHH HHSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | protein | 0.0 ~ 0.0 mM |
2 | sodium phosphate | natural abundance | buffer | 0.02 mM |
3 | EDTA | natural abundance | 0.01 mM | |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-2H] | solvent | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | protein | 0.0 ~ 0.0 mM |
2 | sodium phosphate | natural abundance | buffer | 0.02 mM |
3 | EDTA | natural abundance | 0.01 mM | |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-2H] | solvent | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | protein | 0.0 ~ 0.0 mM |
2 | sodium phosphate | natural abundance | buffer | 0.02 mM |
3 | EDTA | natural abundance | 0.01 mM | |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-2H] | solvent | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | protein | 0.0 ~ 0.0 mM |
2 | sodium phosphate | natural abundance | buffer | 0.02 mM |
3 | EDTA | natural abundance | 0.01 mM | |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-2H] | solvent | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | protein | 0.0 ~ 0.0 mM |
2 | sodium phosphate | natural abundance | buffer | 0.02 mM |
3 | EDTA | natural abundance | 0.01 mM | |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-2H] | solvent | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | protein | 0.0 ~ 0.0 mM |
2 | sodium phosphate | natural abundance | buffer | 0.02 mM |
3 | EDTA | natural abundance | 0.01 mM | |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-2H] | solvent | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | protein | 0.0 ~ 0.0 mM |
2 | sodium phosphate | natural abundance | buffer | 0.02 mM |
3 | EDTA | natural abundance | 0.01 mM | |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-2H] | solvent | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | protein | 0.0 ~ 0.0 mM |
2 | sodium phosphate | natural abundance | buffer | 0.02 mM |
3 | EDTA | natural abundance | 0.01 mM | |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-2H] | solvent | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | protein | 0.0 ~ 0.0 mM |
2 | sodium phosphate | natural abundance | buffer | 0.02 mM |
3 | EDTA | natural abundance | 0.01 mM | |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-2H] | solvent | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | protein | 0.0 ~ 0.0 mM |
2 | sodium phosphate | natural abundance | buffer | 0.02 mM |
3 | EDTA | natural abundance | 0.01 mM | |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-2H] | solvent | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | protein | 0.0 ~ 0.0 mM |
2 | sodium phosphate | natural abundance | buffer | 0.02 mM |
3 | EDTA | natural abundance | 0.01 mM | |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-2H] | solvent | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25994_2nbs.nef |
Input source #2: Coordindates | 2nbs.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-------100 MARPSNVKPSPHVIKSLEELREATASNRISVIVFTHPDSKRSKEIKEKLKKLAEEFPDVDIYLVDTSTNPEAREWYNITSVPTFVIEKGGEPLGEVKGPD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MARPSNVKPSPHVIKSLEELREATASNRISVIVFTHPDSKRSKEIKEKLKKLAEEFPDVDIYLVDTSTNPEAREWYNITSVPTFVIEKGGEPLGEVKGPD -------110-------120-- IDKLRETLDELLARLEHHHHHH |||||||||||||||||||||| IDKLRETLDELLARLEHHHHHH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 122 | 0 | 0 | 100.0 |
Content subtype: combined_25994_2nbs.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MARPSNVKPSPHVIKSLEELREATASNRISVIVFTHPDSKRSKEIKEKLKKLAEEFPDVDIYLVDTSTNPEAREWYNITSVPTFVIEKGGEPLGEVKGPD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MARPSNVKPSPHVIKSLEELREATASNRISVIVFTHPDSKRSKEIKEKLKKLAEEFPDVDIYLVDTSTNPEAREWYNITSVPTFVIEKGGEPLGEVKGPD --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-- IDKLRETLDELLARLEHHHHHH |||||||||||||||||| IDKLRETLDELLARLEHH -------110--------
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
30 | SER | HG | 5.544 |
79 | THR | HG1 | 4.789 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 758 | 543 | 71.6 |
13C chemical shifts | 570 | 311 | 54.6 |
15N chemical shifts | 125 | 106 | 84.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 239 | 220 | 92.1 |
13C chemical shifts | 244 | 114 | 46.7 |
15N chemical shifts | 113 | 106 | 93.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 519 | 323 | 62.2 |
13C chemical shifts | 326 | 197 | 60.4 |
15N chemical shifts | 12 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 70 | 23 | 32.9 |
13C chemical shifts | 70 | 24 | 34.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 45 | 6 | 13.3 |
13C chemical shifts | 44 | 0 | 0.0 |
15N chemical shifts | 1 | 0 | 0.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MARPSNVKPSPHVIKSLEELREATASNRISVIVFTHPDSKRSKEIKEKLKKLAEEFPDVDIYLVDTSTNPEAREWYNITSVPTFVIEKGGEPLGEVKGPD | | || ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| M........S..VI.SLEELREATASNRISVIVFTHPDSKRSKEIKEKLKKLAEEFPDVDIYLVDTSTNPEAREWYNITSVPTFVIEKGGEPLGEVKGPD --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-- IDKLRETLDELLARLEHHHHHH ||||||||||||||||| IDKLRETLDELLARLEH -------110-------
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MARPSNVKPSPHVIKSLEELREATASNRISVIVFTHPDSKRSKEIKEKLKKLAEEFPDVDIYLVDTSTNPEAREWYNITSVPTFVIEKGGEPLGEVKGPD |||||||||||||||| ||||||| ||||||||||||||||||||||||||||||||||||||||| ||||||| ||||| | ..........PHVIKSLEELREATAS..ISVIVFT...SKRSKEIKEKLKKLAEEFPDVDIYLVDTSTNPEAREWYNIT..PTFVIEK.....GEVKG.D --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-- IDKLRETLDELLARLEHHHHHH ||||||||||||||||| IDKLRETLDELLARLEH -------110-------