data_27805 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H and 15N Chemical Shift Assignments for K27C mutant of ubiquitin including propargyl acrylate linker ; _BMRB_accession_number 27805 _BMRB_flat_file_name bmr27805.str _Entry_type original _Submission_date 2019-02-27 _Accession_date 2019-02-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kovermann Michael . . 2 Schneider Tobias . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 71 "15N chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-01-07 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27802 'Backbone 1H and 15N Chemical Shift Assignments for K11C mutant of ubiquitin including propargyl acrylate linker' 27803 'Backbone 1H and 15N Chemical Shift Assignments for K11C mutant of ubiquitin' 27804 'Backbone 1H and 15N Chemical Shift Assignments for K11-linked ubiquitin dimer artificially conjugated via propargyl acrylate' 27806 'Backbone 1H and 15N Chemical Shift Assignments for K27C mutant of ubiquitin' 27807 'Backbone 1H and 15N Chemical Shift Assignments for K27-linked ubiquitin dimer artificially conjugated via propargyl acrylate' 27808 'Backbone 1H and 15N Chemical Shift Assignments for K63C mutant of ubiquitin including propargyl acrylate linker' 27809 'Backbone 1H and 15N Chemical Shift Assignments for K63C mutant of ubiquitin' 27810 'Backbone 1H and 15N Chemical Shift Assignments for K63-linked ubiquitin dimer artificially conjugated via propargyl acrylate' stop_ _Original_release_date 2019-02-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conformational and functional characterization of artificially conjugated non-canonical ubiquitin dimers ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31882959 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schneider Tobias . . 2 Berg Andrej . . 3 Ulusoy Zeynel . . 4 Gamerdinger Martin . . 5 Peter Christine . . 6 Kovermann Michael . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific Reports' _Journal_volume 9 _Journal_issue 1 _Journal_ISSN 2045-2322 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 19991 _Page_last 19991 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ubiquitin (monomeric)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ubiquitin K27C-PA' $Ubiquitin_K27C-PA stop_ _System_molecular_weight 9125 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Ubiquitin_K27C-PA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ubiquitin_K27C-PA _Molecular_mass . _Mol_thiol_state 'all other bound' _Details 'Thiol group of cysteine has been saturated with propargyl acrylate' ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; MQIFVKTLTGKTITLEVEPS DTIENVCAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKESTLHLVLRLRGG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 ILE 4 PHE 5 VAL 6 LYS 7 THR 8 LEU 9 THR 10 GLY 11 LYS 12 THR 13 ILE 14 THR 15 LEU 16 GLU 17 VAL 18 GLU 19 PRO 20 SER 21 ASP 22 THR 23 ILE 24 GLU 25 ASN 26 VAL 27 CYS 28 ALA 29 LYS 30 ILE 31 GLN 32 ASP 33 LYS 34 GLU 35 GLY 36 ILE 37 PRO 38 PRO 39 ASP 40 GLN 41 GLN 42 ARG 43 LEU 44 ILE 45 PHE 46 ALA 47 GLY 48 LYS 49 GLN 50 LEU 51 GLU 52 ASP 53 GLY 54 ARG 55 THR 56 LEU 57 SER 58 ASP 59 TYR 60 ASN 61 ILE 62 GLN 63 LYS 64 GLU 65 SER 66 THR 67 LEU 68 HIS 69 LEU 70 VAL 71 LEU 72 ARG 73 LEU 74 ARG 75 GLY 76 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ubiquitin_K27C-PA Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Ubiquitin_K27C-PA 'recombinant technology' . Escherichia coli . pET3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ubiquitin_K27C-PA 0.4 mM '[U-99% 13C; U-99% 15N]' MOPS 30 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' collection 'data analysis' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.7 internal direct . . . 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Ubiquitin K27C-PA' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 GLN H H 8.844 0.000 1 2 2 2 GLN N N 123.278 0.000 1 3 3 3 ILE H H 8.260 0.000 1 4 3 3 ILE N N 115.507 0.000 1 5 4 4 PHE H H 8.564 0.000 1 6 4 4 PHE N N 118.574 0.000 1 7 5 5 VAL H H 9.149 0.000 1 8 5 5 VAL N N 120.570 0.000 1 9 6 6 LYS H H 8.717 0.000 1 10 6 6 LYS N N 127.769 0.000 1 11 7 7 THR H H 8.819 0.000 1 12 7 7 THR N N 115.722 0.000 1 13 8 8 LEU H H 9.555 0.000 1 14 8 8 LEU N N 121.423 0.000 1 15 9 9 THR H H 7.433 0.000 1 16 9 9 THR N N 104.956 0.000 1 17 10 10 GLY H H 7.751 0.000 1 18 10 10 GLY N N 109.589 0.000 1 19 11 11 LYS H H 7.217 0.000 1 20 11 11 LYS N N 121.425 0.000 1 21 12 12 THR H H 8.577 0.000 1 22 12 12 THR N N 120.354 0.000 1 23 13 13 ILE H H 9.441 0.000 1 24 13 13 ILE N N 126.843 0.000 1 25 14 14 THR H H 8.590 0.000 1 26 14 14 THR N N 120.354 0.000 1 27 15 15 LEU H H 8.691 0.000 1 28 15 15 LEU N N 125.844 0.000 1 29 16 16 GLU H H 8.069 0.000 1 30 16 16 GLU N N 122.850 0.000 1 31 17 17 VAL H H 8.844 0.000 1 32 17 17 VAL N N 117.789 0.000 1 33 18 18 GLU H H 8.488 0.000 1 34 18 18 GLU N N 119.287 0.000 1 35 20 20 SER H H 6.938 0.000 1 36 20 20 SER N N 103.531 0.000 1 37 21 21 ASP H H 7.929 0.000 1 38 21 21 ASP N N 124.062 0.000 1 39 22 22 THR H H 7.891 0.000 1 40 22 22 THR N N 109.305 0.000 1 41 23 23 ILE H H 8.437 0.000 1 42 23 23 ILE N N 120.926 0.000 1 43 24 24 GLU H H 9.746 0.000 1 44 24 24 GLU N N 119.571 0.000 1 45 25 25 ASN H H 7.713 0.000 1 46 25 25 ASN N N 121.140 0.000 1 47 26 26 VAL H H 8.133 0.000 1 48 26 26 VAL N N 122.281 0.000 1 49 27 27 CYS H H 8.819 0.000 1 50 27 27 CYS N N 118.717 0.000 1 51 28 28 ALA H H 7.904 0.000 1 52 28 28 ALA N N 122.422 0.000 1 53 29 29 LYS H H 7.700 0.000 1 54 29 29 LYS N N 119.072 0.000 1 55 30 30 ILE H H 7.967 0.000 1 56 30 30 ILE N N 120.213 0.000 1 57 31 31 GLN H H 8.260 0.000 1 58 31 31 GLN N N 120.926 0.000 1 59 32 32 ASP H H 7.993 0.000 1 60 32 32 ASP N N 119.429 0.000 1 61 33 33 LYS H H 7.459 0.000 1 62 33 33 LYS N N 116.863 0.000 1 63 34 34 GLU H H 8.450 0.000 1 64 34 34 GLU N N 115.435 0.000 1 65 35 35 GLY H H 8.132 0.000 1 66 35 35 GLY N N 109.732 0.000 1 67 36 36 ILE H H 7.230 0.000 1 68 36 36 ILE N N 120.213 0.000 1 69 39 39 ASP H H 7.815 0.000 1 70 39 39 ASP N N 114.367 0.000 1 71 40 40 GLN H H 8.069 0.000 1 72 40 40 GLN N N 117.360 0.000 1 73 41 41 GLN H H 8.107 0.000 1 74 41 41 GLN N N 120.141 0.000 1 75 42 42 ARG H H 8.984 0.000 1 76 42 42 ARG N N 118.500 0.000 1 77 43 43 LEU H H 8.628 0.000 1 78 43 43 LEU N N 121.496 0.000 1 79 44 44 ILE H H 9.048 0.000 1 80 44 44 ILE N N 119.642 0.000 1 81 45 45 PHE H H 8.463 0.000 1 82 45 45 PHE N N 121.924 0.000 1 83 46 46 ALA H H 9.060 0.000 1 84 46 46 ALA N N 133.257 0.000 1 85 47 47 GLY H H 7.916 0.000 1 86 47 47 GLY N N 102.391 0.000 1 87 48 48 LYS H H 7.929 0.000 1 88 48 48 LYS N N 122.137 0.000 1 89 49 49 GLN H H 8.514 0.000 1 90 49 49 GLN N N 122.494 0.000 1 91 50 50 LEU H H 8.018 0.000 1 92 50 50 LEU N N 124.704 0.000 1 93 51 51 GLU H H 8.348 0.000 1 94 51 51 GLU N N 123.920 0.000 1 95 52 52 ASP H H 8.132 0.000 1 96 52 52 ASP N N 119.428 0.000 1 97 54 54 ARG H H 7.332 0.000 1 98 54 54 ARG N N 119.356 0.000 1 99 55 55 THR H H 8.742 0.000 1 100 55 55 THR N N 108.806 0.000 1 101 56 56 LEU H H 7.967 0.000 1 102 56 56 LEU N N 117.931 0.000 1 103 57 57 SER H H 8.437 0.000 1 104 57 57 SER N N 113.440 0.000 1 105 58 58 ASP H H 7.827 0.000 1 106 58 58 ASP N N 124.490 0.000 1 107 59 59 TYR H H 7.179 0.000 1 108 59 59 TYR N N 115.793 0.000 1 109 60 60 ASN H H 8.056 0.000 1 110 60 60 ASN N N 116.005 0.000 1 111 61 61 ILE H H 7.078 0.000 1 112 61 61 ILE N N 118.858 0.000 1 113 62 62 GLN H H 7.535 0.000 1 114 62 62 GLN N N 124.989 0.000 1 115 63 63 LYS H H 8.425 0.000 1 116 63 63 LYS N N 120.569 0.000 1 117 64 64 GLU H H 9.276 0.000 1 118 64 64 GLU N N 114.438 0.000 1 119 65 65 SER H H 7.561 0.000 1 120 65 65 SER N N 115.008 0.000 1 121 66 66 THR H H 8.641 0.000 1 122 66 66 THR N N 117.432 0.000 1 123 67 67 LEU H H 9.263 0.000 1 124 67 67 LEU N N 128.411 0.000 1 125 68 68 HIS H H 8.742 0.000 1 126 68 68 HIS N N 117.789 0.000 1 127 69 69 LEU H H 7.802 0.000 1 128 69 69 LEU N N 122.564 0.000 1 129 70 70 VAL H H 8.666 0.000 1 130 70 70 VAL N N 114.368 0.000 1 131 71 71 LEU H H 8.348 0.000 1 132 71 71 LEU N N 121.282 0.000 1 133 72 72 ARG H H 8.145 0.000 1 134 72 72 ARG N N 122.921 0.000 1 135 73 73 LEU H H 8.298 0.000 1 136 73 73 LEU N N 124.988 0.000 1 137 74 74 ARG H H 8.361 0.000 1 138 74 74 ARG N N 122.565 0.000 1 139 75 75 GLY H H 8.387 0.000 1 140 75 75 GLY N N 111.016 0.000 1 141 76 76 GLY H H 7.853 0.000 1 142 76 76 GLY N N 115.080 0.000 1 stop_ save_