data_2719 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2719 _Entry.Title ; A 1H-NMR study of human interleukin-1beta Sequence-specific assignment of aromatic residues using site-directed mutant proteins ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Angela Gronenborn . M. . 2719 2 G. Clore . Marius . 2719 3 Ursula Schmeissner . . . 2719 4 Paul Wingfield . . . 2719 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2719 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 2 2719 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 5 . . 2010-06-17 . revision BMRB 'Complete natural source information' 2719 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2719 3 . . 1996-04-13 . revision BMRB 'Link to the Protein Data Bank added' 2719 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2719 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2719 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2719 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Gronenborn, Angela M., Clore, G. Marius, Schmeissner, Ursula, Wingfield, Paul, "A 1H-NMR study of human interleukin-1beta Sequence-specific assignment of aromatic residues using site-directed mutant proteins," Eur. J. Biochem. 161, 37-43 (1986). ; _Citation.Title ; A 1H-NMR study of human interleukin-1beta Sequence-specific assignment of aromatic residues using site-directed mutant proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 161 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 37 _Citation.Page_last 43 _Citation.Year 1986 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Angela Gronenborn . M. . 2719 1 2 G. Clore . Marius . 2719 1 3 Ursula Schmeissner . . . 2719 1 4 Paul Wingfield . . . 2719 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_interleukin_1-beta _Assembly.Sf_category assembly _Assembly.Sf_framecode system_interleukin_1-beta _Assembly.Entry_ID 2719 _Assembly.ID 1 _Assembly.Name 'interleukin 1-beta' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic . _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'interleukin 1-beta' 1 $interleukin_1-beta . . . . . . . . . 2719 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'interleukin 1-beta' system 2719 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_interleukin_1-beta _Entity.Sf_category entity _Entity.Sf_framecode interleukin_1-beta _Entity.Entry_ID 2719 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'interleukin 1-beta' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can ; APVRSLNCTLRDSQQKSLVM SGPYELKALHLQGQDMEQQV VFSMSFVQGEESNDKIPVAL GLKEKNLYLSCVLKDDKPTL QLESVDPKNYPKKKMEKRFV FNKIEINNKLEFESAQFPNW YISTSQAENMPVFLGGTKGG QDITDFTMQFVSS ; _Entity.Polymer_seq_one_letter_code ; APVRSLNCTLRDSQQKSLVM SGPYELKALHLQGQDMEQQV VFSMSFVQGEESNDKIPVAL GLKEKNLYLSCVLKDDKPTL QLESVDPKNYPKKKMEKRFV FNKIEINNKLEFESAQFPNW YISTSQAENMPVFLGGTKGG QDITDFTMQFVSS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 153 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 1061 . "interleukin 1-beta" . . . . . 100.00 153 100.00 100.00 1.80e-107 . . . . 2719 1 2 no BMRB 1062 . "interleukin 1-beta" . . . . . 99.35 152 100.00 100.00 1.38e-106 . . . . 2719 1 3 no BMRB 2718 . "interleukin 1-beta" . . . . . 100.00 153 100.00 100.00 1.80e-107 . . . . 2719 1 4 no BMRB 434 . "interleukin 1-beta" . . . . . 100.00 153 100.00 100.00 1.80e-107 . . . . 2719 1 5 no BMRB 435 . "interleukin 1-beta" . . . . . 99.35 152 100.00 100.00 1.38e-106 . . . . 2719 1 6 no PDB 1HIB . "The Structure Of An Interleukin-1 Beta Mutant With Reduced Bioactivity Shows Multiple Subtle Changes In Conformation That Affec" . . . . . 100.00 153 99.35 99.35 2.15e-106 . . . . 2719 1 7 no PDB 1I1B . "Crystal Structure Of Recombinant Human Interleukin-1beta At 2.0 Angstroms Resolution" . . . . . 100.00 153 100.00 100.00 1.80e-107 . . . . 2719 1 8 no PDB 1IOB . "Interleukin-1 Beta From Joint X-ray And Nmr Refinement" . . . . . 100.00 153 100.00 100.00 1.80e-107 . . . . 2719 1 9 no PDB 1ITB . "Type-1 Interleukin-1 Receptor Complexed With Interleukin-1 Beta" . . . . . 100.00 153 100.00 100.00 1.80e-107 . . . . 2719 1 10 no PDB 1L2H . "Crystal Structure Of Interleukin 1-Beta F42wW120F MUTANT" . . . . . 100.00 153 98.69 100.00 4.43e-105 . . . . 2719 1 11 no PDB 1S0L . "Interleukin 1 Beta Mutant F42w" . . . . . 100.00 153 99.35 100.00 1.03e-106 . . . . 2719 1 12 no PDB 1T4Q . "Interleukin 1 Beta F101w" . . . . . 100.00 153 99.35 100.00 1.03e-106 . . . . 2719 1 13 no PDB 1TOO . "Interleukin 1b Mutant F146w" . . . . . 100.00 153 99.35 100.00 1.03e-106 . . . . 2719 1 14 no PDB 1TP0 . "Triple Mutation In Interleukin 1 Beta Cavity:replacement Of Phenylalanines With Tryptophan" . . . . . 100.00 153 98.04 100.00 1.06e-105 . . . . 2719 1 15 no PDB 1TWE . "Interleukin 1 Beta Mutant F101y" . . . . . 100.00 153 99.35 100.00 4.60e-107 . . . . 2719 1 16 no PDB 1TWM . "Interleukin-1 Beta Mutant F146y" . . . . . 100.00 153 99.35 100.00 4.60e-107 . . . . 2719 1 17 no PDB 21BI . "Interleukin-1 Beta (Il-1 Beta) (Mutant With Cys 71 Replaced By Ala) (C71a)" . . . . . 100.00 153 99.35 99.35 1.74e-106 . . . . 2719 1 18 no PDB 2I1B . "Crystallographic Refinement Of Interleukin-1 Beta At 2.0 Angstroms Resolution" . . . . . 100.00 153 100.00 100.00 1.80e-107 . . . . 2719 1 19 no PDB 2KH2 . "Solution Structure Of A Scfv-Il-1b Complex" . . . . . 100.00 153 100.00 100.00 1.80e-107 . . . . 2719 1 20 no PDB 2NVH . "Determination Of Solvent Content In Cavities In Interleukin- 1 Using Experimentally-Phased Electron Density" . . . . . 100.00 153 100.00 100.00 1.80e-107 . . . . 2719 1 21 no PDB 31BI . "Interleukin-1 Beta (Il-1 Beta) (Mutant With Cys 71 Replaced By Ser) (C71s)" . . . . . 100.00 153 99.35 99.35 3.08e-106 . . . . 2719 1 22 no PDB 3O4O . "Crystal Structure Of An Interleukin-1 Receptor Complex" . . . . . 100.00 158 100.00 100.00 2.59e-107 . . . . 2719 1 23 no PDB 41BI . "Interleukin-1 Beta (Il-1 Beta) (Mutant With Cys 8 Replaced By Ala (C8a)" . . . . . 100.00 153 99.35 99.35 1.74e-106 . . . . 2719 1 24 no PDB 4DEP . "Structure Of The Il-1b Signaling Complex" . . . . . 100.00 158 100.00 100.00 2.59e-107 . . . . 2719 1 25 no PDB 4G6J . "Crystal Structure Of Human Il-1beta In Complex With The Therapeutic Antibody Binding Fragment Of Canakinumab" . . . . . 100.00 158 100.00 100.00 1.93e-107 . . . . 2719 1 26 no PDB 4G6M . "Crystal Strucure Of Human Il-1beta In Complex With Therapeutic Antibody Binding Fragment Of Gevokizumab" . . . . . 98.04 150 100.00 100.00 2.32e-105 . . . . 2719 1 27 no PDB 4I1B . "Functional Implications Of Interleukin-1beta Based On The Three-Dimensional Structure" . . . . . 100.00 153 100.00 100.00 1.80e-107 . . . . 2719 1 28 no PDB 5BVP . "The Molecular Mode Of Action And Species Specificity Of Canakinumab, A Human Monoclonal Antibody Neutralizing Il-1beta" . . . . . 100.00 153 100.00 100.00 1.80e-107 . . . . 2719 1 29 no PDB 5I1B . "A Comparison Of The High Resolution Structures Of Human And Murine Interleukin-1b" . . . . . 100.00 153 100.00 100.00 1.80e-107 . . . . 2719 1 30 no PDB 6I1B . "High-Resolution Three-Dimensional Structure Of Interleukin- 1 Beta In Solution By Three-And Four-Dimensional Nuclear Magnetic R" . . . . . 100.00 153 100.00 100.00 1.80e-107 . . . . 2719 1 31 no PDB 7I1B . "High-Resolution Three-Dimensional Structure Of Interleukin- 1 Beta In Solution By Three-And Four-Dimensional Nuclear Magnetic R" . . . . . 100.00 153 100.00 100.00 1.80e-107 . . . . 2719 1 32 no PDB 9ILB . "Human Interleukin-1 Beta" . . . . . 100.00 153 100.00 100.00 1.80e-107 . . . . 2719 1 33 no DBJ BAG70308 . "interleukin-1 beta precursor [Homo sapiens]" . . . . . 100.00 153 100.00 100.00 1.80e-107 . . . . 2719 1 34 no DBJ BAG73311 . "interleukin 1 beta [synthetic construct]" . . . . . 100.00 269 100.00 100.00 2.54e-105 . . . . 2719 1 35 no EMBL CAA26372 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 269 100.00 100.00 2.54e-105 . . . . 2719 1 36 no EMBL CAA28185 . "prointerleukin-1-beta [Homo sapiens]" . . . . . 100.00 269 100.00 100.00 2.54e-105 . . . . 2719 1 37 no EMBL CAA39567 . "prointerleukin-1 beta [Homo sapiens]" . . . . . 100.00 269 100.00 100.00 2.54e-105 . . . . 2719 1 38 no EMBL CAG28607 . "IL1B [Homo sapiens]" . . . . . 100.00 269 100.00 100.00 3.09e-105 . . . . 2719 1 39 no GB AAA36106 . "interleukin 1 precursor polypeptide [Homo sapiens]" . . . . . 100.00 269 100.00 100.00 3.09e-105 . . . . 2719 1 40 no GB AAA59135 . "interleukin 1-beta [Homo sapiens]" . . . . . 100.00 269 100.00 100.00 2.54e-105 . . . . 2719 1 41 no GB AAA59136 . "interleukin 1 precursor [Homo sapiens]" . . . . . 100.00 269 98.69 98.69 3.04e-103 . . . . 2719 1 42 no GB AAA72561 . "interleukin 1-beta [synthetic construct]" . . . . . 100.00 154 99.35 99.35 1.76e-106 . . . . 2719 1 43 no GB AAA72849 . "growth hormone:interleukin 1-beta fusion protein [synthetic construct]" . . . . . 100.00 179 100.00 100.00 3.65e-107 . . . . 2719 1 44 no PRF 1107273B . "interleukin 1beta" . . . . . 100.00 269 100.00 100.00 2.54e-105 . . . . 2719 1 45 no REF NP_000567 . "interleukin-1 beta proprotein [Homo sapiens]" . . . . . 100.00 269 100.00 100.00 2.54e-105 . . . . 2719 1 46 no REF XP_001147075 . "PREDICTED: interleukin-1 beta [Pan troglodytes]" . . . . . 100.00 269 100.00 100.00 2.33e-105 . . . . 2719 1 47 no REF XP_002811835 . "PREDICTED: interleukin-1 beta [Pongo abelii]" . . . . . 100.00 268 99.35 100.00 7.39e-105 . . . . 2719 1 48 no REF XP_003277734 . "PREDICTED: interleukin-1 beta isoform X3 [Nomascus leucogenys]" . . . . . 100.00 269 99.35 100.00 8.61e-105 . . . . 2719 1 49 no REF XP_003804551 . "PREDICTED: interleukin-1 beta [Pan paniscus]" . . . . . 100.00 269 100.00 100.00 2.33e-105 . . . . 2719 1 50 no SP P01584 . "RecName: Full=Interleukin-1 beta; Short=IL-1 beta; AltName: Full=Catabolin; Flags: Precursor" . . . . . 100.00 269 100.00 100.00 2.54e-105 . . . . 2719 1 51 no TPE CAD29872 . "TPA: pro-interleukin-1-beta [Homo sapiens]" . . . . . 100.00 269 100.00 100.00 2.54e-105 . . . . 2719 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'interleukin 1-beta' common 2719 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 2719 1 2 . PRO . 2719 1 3 . VAL . 2719 1 4 . ARG . 2719 1 5 . SER . 2719 1 6 . LEU . 2719 1 7 . ASN . 2719 1 8 . CYS . 2719 1 9 . THR . 2719 1 10 . LEU . 2719 1 11 . ARG . 2719 1 12 . ASP . 2719 1 13 . SER . 2719 1 14 . GLN . 2719 1 15 . GLN . 2719 1 16 . LYS . 2719 1 17 . SER . 2719 1 18 . LEU . 2719 1 19 . VAL . 2719 1 20 . MET . 2719 1 21 . SER . 2719 1 22 . GLY . 2719 1 23 . PRO . 2719 1 24 . TYR . 2719 1 25 . GLU . 2719 1 26 . LEU . 2719 1 27 . LYS . 2719 1 28 . ALA . 2719 1 29 . LEU . 2719 1 30 . HIS . 2719 1 31 . LEU . 2719 1 32 . GLN . 2719 1 33 . GLY . 2719 1 34 . GLN . 2719 1 35 . ASP . 2719 1 36 . MET . 2719 1 37 . GLU . 2719 1 38 . GLN . 2719 1 39 . GLN . 2719 1 40 . VAL . 2719 1 41 . VAL . 2719 1 42 . PHE . 2719 1 43 . SER . 2719 1 44 . MET . 2719 1 45 . SER . 2719 1 46 . PHE . 2719 1 47 . VAL . 2719 1 48 . GLN . 2719 1 49 . GLY . 2719 1 50 . GLU . 2719 1 51 . GLU . 2719 1 52 . SER . 2719 1 53 . ASN . 2719 1 54 . ASP . 2719 1 55 . LYS . 2719 1 56 . ILE . 2719 1 57 . PRO . 2719 1 58 . VAL . 2719 1 59 . ALA . 2719 1 60 . LEU . 2719 1 61 . GLY . 2719 1 62 . LEU . 2719 1 63 . LYS . 2719 1 64 . GLU . 2719 1 65 . LYS . 2719 1 66 . ASN . 2719 1 67 . LEU . 2719 1 68 . TYR . 2719 1 69 . LEU . 2719 1 70 . SER . 2719 1 71 . CYS . 2719 1 72 . VAL . 2719 1 73 . LEU . 2719 1 74 . LYS . 2719 1 75 . ASP . 2719 1 76 . ASP . 2719 1 77 . LYS . 2719 1 78 . PRO . 2719 1 79 . THR . 2719 1 80 . LEU . 2719 1 81 . GLN . 2719 1 82 . LEU . 2719 1 83 . GLU . 2719 1 84 . SER . 2719 1 85 . VAL . 2719 1 86 . ASP . 2719 1 87 . PRO . 2719 1 88 . LYS . 2719 1 89 . ASN . 2719 1 90 . TYR . 2719 1 91 . PRO . 2719 1 92 . LYS . 2719 1 93 . LYS . 2719 1 94 . LYS . 2719 1 95 . MET . 2719 1 96 . GLU . 2719 1 97 . LYS . 2719 1 98 . ARG . 2719 1 99 . PHE . 2719 1 100 . VAL . 2719 1 101 . PHE . 2719 1 102 . ASN . 2719 1 103 . LYS . 2719 1 104 . ILE . 2719 1 105 . GLU . 2719 1 106 . ILE . 2719 1 107 . ASN . 2719 1 108 . ASN . 2719 1 109 . LYS . 2719 1 110 . LEU . 2719 1 111 . GLU . 2719 1 112 . PHE . 2719 1 113 . GLU . 2719 1 114 . SER . 2719 1 115 . ALA . 2719 1 116 . GLN . 2719 1 117 . PHE . 2719 1 118 . PRO . 2719 1 119 . ASN . 2719 1 120 . TRP . 2719 1 121 . TYR . 2719 1 122 . ILE . 2719 1 123 . SER . 2719 1 124 . THR . 2719 1 125 . SER . 2719 1 126 . GLN . 2719 1 127 . ALA . 2719 1 128 . GLU . 2719 1 129 . ASN . 2719 1 130 . MET . 2719 1 131 . PRO . 2719 1 132 . VAL . 2719 1 133 . PHE . 2719 1 134 . LEU . 2719 1 135 . GLY . 2719 1 136 . GLY . 2719 1 137 . THR . 2719 1 138 . LYS . 2719 1 139 . GLY . 2719 1 140 . GLY . 2719 1 141 . GLN . 2719 1 142 . ASP . 2719 1 143 . ILE . 2719 1 144 . THR . 2719 1 145 . ASP . 2719 1 146 . PHE . 2719 1 147 . THR . 2719 1 148 . MET . 2719 1 149 . GLN . 2719 1 150 . PHE . 2719 1 151 . VAL . 2719 1 152 . SER . 2719 1 153 . SER . 2719 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 2719 1 . PRO 2 2 2719 1 . VAL 3 3 2719 1 . ARG 4 4 2719 1 . SER 5 5 2719 1 . LEU 6 6 2719 1 . ASN 7 7 2719 1 . CYS 8 8 2719 1 . THR 9 9 2719 1 . LEU 10 10 2719 1 . ARG 11 11 2719 1 . ASP 12 12 2719 1 . SER 13 13 2719 1 . GLN 14 14 2719 1 . GLN 15 15 2719 1 . LYS 16 16 2719 1 . SER 17 17 2719 1 . LEU 18 18 2719 1 . VAL 19 19 2719 1 . MET 20 20 2719 1 . SER 21 21 2719 1 . GLY 22 22 2719 1 . PRO 23 23 2719 1 . TYR 24 24 2719 1 . GLU 25 25 2719 1 . LEU 26 26 2719 1 . LYS 27 27 2719 1 . ALA 28 28 2719 1 . LEU 29 29 2719 1 . HIS 30 30 2719 1 . LEU 31 31 2719 1 . GLN 32 32 2719 1 . GLY 33 33 2719 1 . GLN 34 34 2719 1 . ASP 35 35 2719 1 . MET 36 36 2719 1 . GLU 37 37 2719 1 . GLN 38 38 2719 1 . GLN 39 39 2719 1 . VAL 40 40 2719 1 . VAL 41 41 2719 1 . PHE 42 42 2719 1 . SER 43 43 2719 1 . MET 44 44 2719 1 . SER 45 45 2719 1 . PHE 46 46 2719 1 . VAL 47 47 2719 1 . GLN 48 48 2719 1 . GLY 49 49 2719 1 . GLU 50 50 2719 1 . GLU 51 51 2719 1 . SER 52 52 2719 1 . ASN 53 53 2719 1 . ASP 54 54 2719 1 . LYS 55 55 2719 1 . ILE 56 56 2719 1 . PRO 57 57 2719 1 . VAL 58 58 2719 1 . ALA 59 59 2719 1 . LEU 60 60 2719 1 . GLY 61 61 2719 1 . LEU 62 62 2719 1 . LYS 63 63 2719 1 . GLU 64 64 2719 1 . LYS 65 65 2719 1 . ASN 66 66 2719 1 . LEU 67 67 2719 1 . TYR 68 68 2719 1 . LEU 69 69 2719 1 . SER 70 70 2719 1 . CYS 71 71 2719 1 . VAL 72 72 2719 1 . LEU 73 73 2719 1 . LYS 74 74 2719 1 . ASP 75 75 2719 1 . ASP 76 76 2719 1 . LYS 77 77 2719 1 . PRO 78 78 2719 1 . THR 79 79 2719 1 . LEU 80 80 2719 1 . GLN 81 81 2719 1 . LEU 82 82 2719 1 . GLU 83 83 2719 1 . SER 84 84 2719 1 . VAL 85 85 2719 1 . ASP 86 86 2719 1 . PRO 87 87 2719 1 . LYS 88 88 2719 1 . ASN 89 89 2719 1 . TYR 90 90 2719 1 . PRO 91 91 2719 1 . LYS 92 92 2719 1 . LYS 93 93 2719 1 . LYS 94 94 2719 1 . MET 95 95 2719 1 . GLU 96 96 2719 1 . LYS 97 97 2719 1 . ARG 98 98 2719 1 . PHE 99 99 2719 1 . VAL 100 100 2719 1 . PHE 101 101 2719 1 . ASN 102 102 2719 1 . LYS 103 103 2719 1 . ILE 104 104 2719 1 . GLU 105 105 2719 1 . ILE 106 106 2719 1 . ASN 107 107 2719 1 . ASN 108 108 2719 1 . LYS 109 109 2719 1 . LEU 110 110 2719 1 . GLU 111 111 2719 1 . PHE 112 112 2719 1 . GLU 113 113 2719 1 . SER 114 114 2719 1 . ALA 115 115 2719 1 . GLN 116 116 2719 1 . PHE 117 117 2719 1 . PRO 118 118 2719 1 . ASN 119 119 2719 1 . TRP 120 120 2719 1 . TYR 121 121 2719 1 . ILE 122 122 2719 1 . SER 123 123 2719 1 . THR 124 124 2719 1 . SER 125 125 2719 1 . GLN 126 126 2719 1 . ALA 127 127 2719 1 . GLU 128 128 2719 1 . ASN 129 129 2719 1 . MET 130 130 2719 1 . PRO 131 131 2719 1 . VAL 132 132 2719 1 . PHE 133 133 2719 1 . LEU 134 134 2719 1 . GLY 135 135 2719 1 . GLY 136 136 2719 1 . THR 137 137 2719 1 . LYS 138 138 2719 1 . GLY 139 139 2719 1 . GLY 140 140 2719 1 . GLN 141 141 2719 1 . ASP 142 142 2719 1 . ILE 143 143 2719 1 . THR 144 144 2719 1 . ASP 145 145 2719 1 . PHE 146 146 2719 1 . THR 147 147 2719 1 . MET 148 148 2719 1 . GLN 149 149 2719 1 . PHE 150 150 2719 1 . VAL 151 151 2719 1 . SER 152 152 2719 1 . SER 153 153 2719 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 2719 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $interleukin_1-beta . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 2719 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 2719 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $interleukin_1-beta . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2719 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2719 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 2719 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.42 . na 2719 1 temperature 298 . K 2719 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 2719 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 2719 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 2719 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 2719 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 2719 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 2719 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 2719 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 2719 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 2719 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 30 30 HIS HD2 H 1 7.12 . . 1 . . . . . . . . 2719 1 2 . 1 1 30 30 HIS HE1 H 1 8.19 . . 1 . . . . . . . . 2719 1 stop_ save_