Backbone 1H, 13C, and 15N Chemical Shift Assignments for PWWP domain from Trypanosoma brucei
MIPSFAPGTL VWLKQDRFPW WPGFVMDPDE VRDITLPEGS DVWVCCLPRD SLTLSAANSE DEGQIRYFLP DRDEGMMEEG KLDASCAVAI EEAIQLYEEQ LKAQAGGTNE LEHHHHHH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 70.9 % (960 of 1354) | 78.9 % (554 of 702) | 56.9 % (302 of 531) | 86.0 % (104 of 121) |
Backbone | 76.7 % (531 of 692) | 92.8 % (219 of 236) | 60.7 % (210 of 346) | 92.7 % (102 of 110) |
Sidechain | 67.7 % (523 of 772) | 71.5 % (333 of 466) | 64.1 % (189 of 295) | 9.1 % (1 of 11) |
Aromatic | 0.0 % (0 of 128) | 0.0 % (0 of 64) | 0.0 % (0 of 60) | 0.0 % (0 of 4) |
Methyl | 80.7 % (92 of 114) | 86.0 % (49 of 57) | 75.4 % (43 of 57) |
1. PWWP domain
MIPSFAPGTL VWLKQDRFPW WPGFVMDPDE VRDITLPEGS DVWVCCLPRD SLTLSAANSE DEGQIRYFLP DRDEGMMEEG KLDASCAVAI EEAIQLYEEQ LKAQAGGTNE LEHHHHHHSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PWWP_domain | [U-99% 13C; U-99% 15N] | 0.6 mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 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 293 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PWWP_domain | [U-99% 13C; U-99% 15N] | 0.6 mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PWWP_domain | [U-99% 13C; U-99% 15N] | 0.6 mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PWWP_domain | [U-99% 13C; U-99% 15N] | 0.6 mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PWWP_domain | [U-99% 13C; U-99% 15N] | 0.6 mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PWWP_domain | [U-99% 13C; U-99% 15N] | 0.6 mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PWWP_domain | [U-99% 13C; U-99% 15N] | 0.6 mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PWWP_domain | [U-99% 13C; U-99% 15N] | 0.6 mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_18471_2nas.nef |
Input source #2: Coordindates | 2nas.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 MIPSFAPGTLVWLKQDRFPWWPGFVMDPDEVRDITLPEGSDVWVCCLPRDSLTLSAANSEDEGQIRYFLPDRDEGMMEEGKLDASCAVAIEEAIQLYEEQ |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MIPSFAPGTLVWLKQDRFPWWPGFVMDPDEVRDITLPEGSDVWVCCLPRDSLTLSAANSEDEGQIRYFLPDRDEGMMEEGKLDASCAVAIEEAIQLYEEQ -------110 LKAQAGGTNE |||||||||| LKAQAGGTNE
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 110 | 0 | 0 | 100.0 |
Content subtype: combined_18471_2nas.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MIPSFAPGTLVWLKQDRFPWWPGFVMDPDEVRDITLPEGSDVWVCCLPRDSLTLSAANSEDEGQIRYFLPDRDEGMMEEGKLDASCAVAIEEAIQLYEEQ |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MIPSFAPGTLVWLKQDRFPWWPGFVMDPDEVRDITLPEGSDVWVCCLPRDSLTLSAANSEDEGQIRYFLPDRDEGMMEEGKLDASCAVAIEEAIQLYEEQ -------110 LKAQAGGTNE |||||||||| LKAQAGGTNE
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 653 | 549 | 84.1 |
13C chemical shifts | 491 | 298 | 60.7 |
15N chemical shifts | 118 | 101 | 85.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 220 | 217 | 98.6 |
13C chemical shifts | 220 | 108 | 49.1 |
15N chemical shifts | 102 | 101 | 99.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 433 | 332 | 76.7 |
13C chemical shifts | 271 | 190 | 70.1 |
15N chemical shifts | 16 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 59 | 48 | 81.4 |
13C chemical shifts | 59 | 43 | 72.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 52 | 0 | 0.0 |
13C chemical shifts | 48 | 0 | 0.0 |
15N chemical shifts | 4 | 0 | 0.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MIPSFAPGTLVWLKQDRFPWWPGFVMDPDEVRDITLPEGSDVWVCCLPRDSLTLSAANSEDEGQIRYFLPDRDEGMMEEGKLDASCAVAIEEAIQLYEEQ || ||||| |||||| | |||| | |||| || |||||| || |||||| | | || |||||||||||||||| ...SF....LVWLK......WPGFVM.P..VRDI.....S.VWVC.LP.....LSAANS.DE.QIRYFL.D..E.MM.....DASCAVAIEEAIQLYE --------10--------20--------30--------40--------50--------60--------70--------80--------90-------- -------110 LKAQAGGTNE
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MIPSFAPGTLVWLKQDRFPWWPGFVMDPDEVRDITLPEGSDVWVCCLPRDSLTLSAANSEDEGQIRYFLPDRDEGMMEEGKLDASCAVAIEEAIQLYEEQ |||| ||||||||| |||||||||||||| ||||| |||||| || |||||||||||||||| |||| |||||||||||||||||| MIPS..PGTLVWLKQ.RFPWWPGFVMDPDE...ITLPE..DVWVCC.PR....LSAANSEDEGQIRYFL......MMEE..LDASCAVAIEEAIQLYEE --------10--------20--------30--------40--------50--------60--------70--------80--------90--------- -------110 LKAQAGGTNE