data_1212 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 1212 _Entry.Title ; Purification and characterization of a non-reconstitutable azurin, obtained by heterologous expression of the Pseudomonas aeruginosa azu gene in Escherichia coli ; _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 Mart 'van de Kamp' . . . 1212 2 Frits Hali . C. . 1212 3 Nicola Rosato . . . 1212 4 Alessandro 'Finazzi Agro' . . . 1212 5 Gerard Canters . W. . 1212 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 1212 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 16 1212 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 . . 2010-06-14 . revision BMRB 'Complete natural source information' 1212 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1212 3 . . 1996-04-13 . revision BMRB 'Link to the Protein Data Bank added' 1212 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1212 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1212 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 1212 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; van de Kamp, Mart, Hali, Frits C., Rosato, Nicola, Finazzi Agro, Alessandro, Canters, Gerard W., "Purification and characterization of a non-reconstitutable azurin, obtained by heterologous expression of the Pseudomonas aeruginosa azu gene in Escherichia coli," Biochim. Biophys. Acta 1019, 283-292 (1990). ; _Citation.Title ; Purification and characterization of a non-reconstitutable azurin, obtained by heterologous expression of the Pseudomonas aeruginosa azu gene in Escherichia coli ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full . _Citation.Journal_volume 1019 _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 283 _Citation.Page_last 292 _Citation.Year 1990 _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 Mart 'van de Kamp' . . . 1212 1 2 Frits Hali . C. . 1212 1 3 Nicola Rosato . . . 1212 1 4 Alessandro 'Finazzi Agro' . . . 1212 1 5 Gerard Canters . W. . 1212 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_azurin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_azurin _Assembly.Entry_ID 1212 _Assembly.ID 1 _Assembly.Name azurin _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 azurin 1 $azurin . . . . . . . . . 1212 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID azurin system 1212 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_azurin _Entity.Sf_category entity _Entity.Sf_framecode azurin _Entity.Entry_ID 1212 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name azurin _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 ; AECSVDIQGNDQMQFNTNAI TVDKSCKQFTVNLSHPGNLP KNVMGHNWVLSTAADMQGVV TDGMASGLDKDYLKPDDSRV IAHTKLIGSGEKDSVTFDVS KLKEGEQYMFFCTFPGHSAL MKGTLTLK ; _Entity.Polymer_seq_one_letter_code ; AECSVDIQGNDQMQFNTNAI TVDKSCKQFTVNLSHPGNLP KNVMGHNWVLSTAADMQGVV TDGMASGLDKDYLKPDDSRV IAHTKLIGSGEKDSVTFDVS KLKEGEQYMFFCTFPGHSAL MKGTLTLK ; _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 128 _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 2015-11-26 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 1210 . azurin . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 2 no BMRB 1211 . azurin . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 3 no BMRB 1213 . azurin . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 4 no BMRB 1214 . azurin . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 5 no BMRB 1215 . azurin . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 6 no BMRB 1216 . azurin . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 7 no BMRB 1217 . azurin . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 8 no BMRB 1218 . azurin . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 9 no BMRB 1219 . azurin . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 10 no BMRB 18254 . apo-azurin . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 11 no BMRB 4465 . "P. Aeruginosa HIs117Gly azurin" . . . . . 100.00 128 99.22 99.22 1.03e-87 . . . . 1212 1 12 no PDB 1AG0 . "Structure Of Cys 112 Asp Azurin From Pseudomonas Aeruginosa" . . . . . 100.00 129 99.22 99.22 1.70e-87 . . . . 1212 1 13 no PDB 1AZN . "Crystal Structure Of The Azurin Mutant Phe114ala From Pseudomonas Aeruginosa At 2.6 Angstroms Resolution" . . . . . 100.00 128 99.22 99.22 5.17e-88 . . . . 1212 1 14 no PDB 1AZR . "Crystal Structure Of Pseudomonas Aeruginosa Zinc Azurin Mutant Asp47asp At 2.4 Angstroms Resolution" . . . . . 100.00 128 98.44 100.00 8.09e-88 . . . . 1212 1 15 no PDB 1AZU . "Structural Features Of Azurin At 2.7 Angstroms Resolution" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 16 no PDB 1BEX . "Structure Of Ruthenium-modified Pseudomonas Aeruginosa Azurin" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 17 no PDB 1E5Y . "Azurin From Pseudomonas Aeruginosa, Reduced Form, Ph 5.5" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 18 no PDB 1E5Z . "Azurin From Pseudomonas Aeruginosa, Reduced Form, Ph 9.0" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 19 no PDB 1E65 . "Azurin From Pseudomonas Aeruginosa, Apo Form" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 20 no PDB 1E67 . "Zn-azurin From Pseudomonas Aeruginosa" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 21 no PDB 1ETJ . "Azurin Mutant With Met 121 Replaced By Glu" . . . . . 100.00 128 99.22 99.22 5.46e-88 . . . . 1212 1 22 no PDB 1EZL . "Crystal Structure Of The Disulphide Bond-Deficient Azurin Mutant C3aC26A: HOW IMPORTANT IS THE S-S Bond For Folding And Stabili" . . . . . 100.00 128 98.44 98.44 4.17e-87 . . . . 1212 1 23 no PDB 1GR7 . "Crystal Structure Of The Double Mutant Cys3serSER100PRO From Pseudomonas Aeruginosa At 1.8 A Resolution" . . . . . 100.00 128 97.66 97.66 7.61e-86 . . . . 1212 1 24 no PDB 1I53 . "Re(I)-Tricarbonly Diimine (Q107h)) Azurin" . . . . . 100.00 128 97.66 98.44 1.15e-86 . . . . 1212 1 25 no PDB 1ILS . "X-Ray Crystal Structure The Two Site-Specific Mutants Ile7ser And Phe110ser Of Azurin From Pseudomonas Aeruginosa" . . . . . 100.00 128 99.22 99.22 4.74e-88 . . . . 1212 1 26 no PDB 1ILU . "X-Ray Crystal Structure The Two Site-Specific Mutants Ile7ser And Phe110ser Of Azurin From Pseudomonas Aeruginosa" . . . . . 100.00 128 99.22 99.22 6.23e-88 . . . . 1212 1 27 no PDB 1JVL . "Azurin Dimer, Covalently Crosslinked Through Bis- Maleimidomethylether" . . . . . 100.00 128 99.22 99.22 1.21e-87 . . . . 1212 1 28 no PDB 1JVO . "Azurin Dimer, Crosslinked Via Disulfide Bridge" . . . . . 100.00 128 99.22 99.22 1.21e-87 . . . . 1212 1 29 no PDB 1JZE . "Pseudomonas Aeruginosa Azurin Ru(Bpy)2(Im)(His83)" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 30 no PDB 1JZF . "Pseudomonas Aeruginosa Oxidized Azurin(Cu2+) Ru(Tpy)(Phen) (His83)" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 31 no PDB 1JZG . "Pseudomonas Aeruginosa Reduced Azurin (Cu1+) Ru(Tpy)(Phen) (His83)" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 32 no PDB 1JZH . "Pseudomonas Aeruginosa Azurin Ru(tpy)(bpy)(his83)" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 33 no PDB 1JZI . "Pseudomonas Aeruginosa Azurin Re(Phen)(Co)3(His83)" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 34 no PDB 1JZJ . "Pseudomonas Aeruginosa Azurin Os(Bpy)2(Im)(His83)" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 35 no PDB 1NZR . "Crystal Structure Of The Azurin Mutant Nickel-trp48met From Pseudomonas Aeruginosa At 2.2 Angstroms Resolution" . . . . . 99.22 128 99.21 99.21 5.72e-87 . . . . 1212 1 36 no PDB 1VLX . "Structure Of Electron Transfer (cobalt-protein)" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 37 no PDB 1XB3 . "The D62cK74C DOUBLE MUTANT OF PSEUDOMONAS AERUGINOSA AZURIN" . . . . . 100.00 128 97.66 97.66 3.71e-85 . . . . 1212 1 38 no PDB 1XB6 . "The K24r Mutant Of Pseudomonas Aeruginosa Azurin" . . . . . 100.00 128 99.22 100.00 6.15e-89 . . . . 1212 1 39 no PDB 1XB8 . "Zn Substituted Form Of D62cK74C DOUBLE MUTANT OF PSEUDOMONAS Aeruginosa Azurin" . . . . . 100.00 128 98.44 98.44 1.86e-86 . . . . 1212 1 40 no PDB 2AZU . "X-ray Crystal Structure Of The Two Site-specific Mutants His35*gln And His35*leu Of Azurin From Pseudomonas Aeruginosa" . . . . . 100.00 128 98.44 99.22 3.17e-87 . . . . 1212 1 41 no PDB 2FNW . "Pseudomonas Aeruginosa E2qH83QM109H-Azurin Re(Phen)(Co)3" . . . . . 100.00 128 97.66 98.44 2.31e-86 . . . . 1212 1 42 no PDB 2GHZ . "Crystal Structure Of Azurin Phe114pro Mutant" . . . . . 100.00 128 99.22 99.22 1.56e-87 . . . . 1212 1 43 no PDB 2GI0 . "Crystal Structure Of Cu(I) Phe114pro Azurin Mutant" . . . . . 100.00 128 99.22 99.22 1.56e-87 . . . . 1212 1 44 no PDB 2I7S . "Crystal Structure Of Re(Phen)(Co)3 (Thr124his)(His83gln) Azurin Cu(Ii) From Pseudomonas Aeruginosa" . . . . . 100.00 128 97.66 98.44 1.80e-86 . . . . 1212 1 45 no PDB 2IDF . "P. Aeruginosa Azurin N42c/m64e Double Mutant, Bmme-linked Dimer" . . . . . 100.00 128 98.44 98.44 1.18e-86 . . . . 1212 1 46 no PDB 2IWE . "Structure Of A Cavity Mutant (H117g) Of Pseudomonas Aeruginosa Azurin" . . . . . 100.00 128 99.22 99.22 1.03e-87 . . . . 1212 1 47 no PDB 2OJ1 . "Disulfide-Linked Dimer Of Azurin N42cM64E DOUBLE MUTANT" . . . . . 100.00 128 98.44 98.44 1.18e-86 . . . . 1212 1 48 no PDB 2TSA . "Azurin Mutant M121a" . . . . . 100.00 128 99.22 99.22 2.96e-88 . . . . 1212 1 49 no PDB 2TSB . "Azurin Mutant M121a-Azide" . . . . . 100.00 128 99.22 99.22 2.96e-88 . . . . 1212 1 50 no PDB 3AZU . "X-ray Crystal Structure Of The Two Site-specific Mutants His35gln And His35leu Of Azurin From Pseudomonas Aeruginosa" . . . . . 100.00 128 98.44 99.22 1.25e-87 . . . . 1212 1 51 no PDB 3FPY . "Azurin C112dM121L" . . . . . 100.00 128 98.44 99.22 5.97e-87 . . . . 1212 1 52 no PDB 3FQ1 . "Azurin C112dM121I" . . . . . 100.00 128 98.44 99.22 7.19e-87 . . . . 1212 1 53 no PDB 3FQ2 . "Azurin C112dM121F" . . . . . 100.00 128 98.44 98.44 1.27e-86 . . . . 1212 1 54 no PDB 3FQY . "Azurin C112d" . . . . . 100.00 128 99.22 99.22 1.70e-87 . . . . 1212 1 55 no PDB 3IBO . "Pseudomonas Aeruginosa E2qH83QT126H-Azurin Re(Phen)(Co)3" . . . . . 100.00 128 97.66 98.44 1.80e-86 . . . . 1212 1 56 no PDB 3IN0 . "Crystal Structure Of The F114pM121Q VARIANT OF PSEUDOMONAS Aeruginosa Azurin In The Cu(Ii) State" . . . . . 100.00 128 98.44 98.44 1.14e-86 . . . . 1212 1 57 no PDB 3IN2 . "Crystal Structure Of The N47sM121L VARIANT OF PSEUDOMONAS Aeruginosa Azurin In The Cu(Ii) State" . . . . . 100.00 128 98.44 100.00 6.44e-88 . . . . 1212 1 58 no PDB 3JT2 . "Cu(Ii) N47sM121L VARIANT OF PSEUDOMONAS AERUGINOSA AZURIN" . . . . . 100.00 128 98.44 100.00 6.44e-88 . . . . 1212 1 59 no PDB 3JTB . "Cu(Ii) N47sF114N VARIANT OF PSEUDOMONAS AERUGINOSA AZURIN" . . . . . 100.00 128 98.44 99.22 5.13e-87 . . . . 1212 1 60 no PDB 3N2J . "Azurin H117g, Oxidized Form" . . . . . 100.00 128 99.22 99.22 1.03e-87 . . . . 1212 1 61 no PDB 3NP3 . "C112dM121E PSEUDOMONAS AERUGINOSA AZURIN" . . . . . 100.00 128 98.44 98.44 2.61e-86 . . . . 1212 1 62 no PDB 3NP4 . "C112dM121E PSEUDOMONAS AERUGINOSA AZURIN" . . . . . 100.00 128 98.44 98.44 2.61e-86 . . . . 1212 1 63 no PDB 3OQR . "C112dM121E AZURIN, PH 10.0" . . . . . 100.00 128 98.44 98.44 2.61e-86 . . . . 1212 1 64 no PDB 3UGE . "Silver Metallated Pseudomonas Aeruginosa Azurin At 1.70 A" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 65 no PDB 4AZU . "Crystal Structure Analysis Of Oxidized Pseudomonas Aeruginosa Azurin At Ph 5.5 And Ph 9.0. A Ph-Induced Conformational Transiti" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 66 no PDB 4BWW . "Crystal Structure Of Spin Labelled Azurin T21r1" . . . . . 100.00 131 99.22 99.22 2.38e-88 . . . . 1212 1 67 no PDB 4HZ1 . "Crystal Structure Of Pseudomonas Aeruginosa Azurin With Iron(Ii) At The Copper-Binding Site." . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 68 no PDB 4JKN . "Mercury Metallated Pseudomonas Aeruginosa Azurin At 1.54 A" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 69 no PDB 4KO6 . "Investigating The Functional Significance Of The Interlocked Pair Structural Determinants In Pseudomonas Aeruginosa Azurin (v31" . . . . . 100.00 128 97.66 99.22 2.63e-87 . . . . 1212 1 70 no PDB 4KO7 . "Investigating The Functional Significance Of The Interlocked Pair Structural Determinants In Pseudomonas Aeruginosa Azurin (v31" . . . . . 100.00 128 97.66 100.00 1.16e-87 . . . . 1212 1 71 no PDB 4KO9 . "Investigating The Functional Significance Of The Interlocked Pair Structural Determinants In Pseudomonas Aeruginosa Azurin (v95" . . . . . 100.00 128 98.44 100.00 2.93e-88 . . . . 1212 1 72 no PDB 4KOB . "Investigating The Functional Significance Of The Interlocked Pair Structural Determinants In Pseudomonas Aeruginosa Azurin (v31" . . . . . 100.00 128 98.44 100.00 7.57e-89 . . . . 1212 1 73 no PDB 4KOC . "Investigating The Functional Significance Of The Interlocked Pair Structural Determinants In Pseudomonas Aeruginosa Azurin (v31" . . . . . 100.00 128 97.66 100.00 4.16e-88 . . . . 1212 1 74 no PDB 4MFH . "Crystal Structure Of M121g Azurin" . . . . . 100.00 128 99.22 99.22 9.03e-88 . . . . 1212 1 75 no PDB 4QKT . "Azurin Mutant M121em44k With Copper" . . . . . 100.00 128 98.44 98.44 6.04e-87 . . . . 1212 1 76 no PDB 4QLW . "Azurin Mutant M121e With Iron" . . . . . 100.00 128 99.22 99.22 5.46e-88 . . . . 1212 1 77 no PDB 5AZU . "Crystal Structure Analysis Of Oxidized Pseudomonas Aeruginosa Azurin At Ph 5.5 And Ph 9.0. A Ph-Induced Conformational Transiti" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 78 no DBJ BAK87490 . "azurin precursor [Pseudomonas aeruginosa NCGM2.S1]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 1212 1 79 no DBJ BAP24727 . "azurin precursor [Pseudomonas aeruginosa]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 1212 1 80 no DBJ BAP53499 . "azurin precursor [Pseudomonas aeruginosa]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 1212 1 81 no DBJ BAQ42761 . "azurin precursor [Pseudomonas aeruginosa]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 1212 1 82 no DBJ BAR70381 . "azurin [Pseudomonas aeruginosa]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 1212 1 83 no EMBL CAA30279 . "unnamed protein product [Pseudomonas aeruginosa]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 1212 1 84 no EMBL CAW30062 . "azurin precursor [Pseudomonas aeruginosa LESB58]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 1212 1 85 no EMBL CCQ86145 . "azurin precursor [Pseudomonas aeruginosa 18A]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 1212 1 86 no EMBL CDH73668 . "Azurin [Pseudomonas aeruginosa MH38]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 1212 1 87 no EMBL CDH79986 . "Azurin [Pseudomonas aeruginosa MH27]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 1212 1 88 no GB AAA25730 . "azurin [Pseudomonas aeruginosa]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 1212 1 89 no GB AAG08307 . "azurin precursor [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 1212 1 90 no GB AAP03090 . "azurin [Burkholderia cepacia]" . . . . . 100.00 148 98.44 99.22 2.34e-87 . . . . 1212 1 91 no GB AAT49489 . "PA4922, partial [synthetic construct]" . . . . . 100.00 149 99.22 99.22 1.33e-88 . . . . 1212 1 92 no GB ABJ14307 . "azurin precursor [Pseudomonas aeruginosa UCBPP-PA14]" . . . . . 100.00 148 99.22 100.00 3.03e-89 . . . . 1212 1 93 no PRF 671048A . azurin . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 1212 1 94 no REF NP_253609 . "azurin [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 1212 1 95 no REF WP_003095591 . "MULTISPECIES: azurin [Pseudomonas]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 1212 1 96 no REF WP_003141697 . "azurin [Pseudomonas aeruginosa]" . . . . . 100.00 148 99.22 100.00 3.03e-89 . . . . 1212 1 97 no REF WP_012077620 . "azurin [Pseudomonas aeruginosa]" . . . . . 100.00 148 97.66 99.22 1.51e-88 . . . . 1212 1 98 no REF WP_031690945 . "azurin [Pseudomonas aeruginosa]" . . . . . 100.00 148 99.22 100.00 1.72e-89 . . . . 1212 1 99 no SP B3EWN9 . "RecName: Full=Azurin" . . . . . 100.00 128 99.22 99.22 6.23e-88 . . . . 1212 1 100 no SP P00282 . "RecName: Full=Azurin; Flags: Precursor" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 1212 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID azurin common 1212 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 . 1212 1 2 . GLU . 1212 1 3 . CYS . 1212 1 4 . SER . 1212 1 5 . VAL . 1212 1 6 . ASP . 1212 1 7 . ILE . 1212 1 8 . GLN . 1212 1 9 . GLY . 1212 1 10 . ASN . 1212 1 11 . ASP . 1212 1 12 . GLN . 1212 1 13 . MET . 1212 1 14 . GLN . 1212 1 15 . PHE . 1212 1 16 . ASN . 1212 1 17 . THR . 1212 1 18 . ASN . 1212 1 19 . ALA . 1212 1 20 . ILE . 1212 1 21 . THR . 1212 1 22 . VAL . 1212 1 23 . ASP . 1212 1 24 . LYS . 1212 1 25 . SER . 1212 1 26 . CYS . 1212 1 27 . LYS . 1212 1 28 . GLN . 1212 1 29 . PHE . 1212 1 30 . THR . 1212 1 31 . VAL . 1212 1 32 . ASN . 1212 1 33 . LEU . 1212 1 34 . SER . 1212 1 35 . HIS . 1212 1 36 . PRO . 1212 1 37 . GLY . 1212 1 38 . ASN . 1212 1 39 . LEU . 1212 1 40 . PRO . 1212 1 41 . LYS . 1212 1 42 . ASN . 1212 1 43 . VAL . 1212 1 44 . MET . 1212 1 45 . GLY . 1212 1 46 . HIS . 1212 1 47 . ASN . 1212 1 48 . TRP . 1212 1 49 . VAL . 1212 1 50 . LEU . 1212 1 51 . SER . 1212 1 52 . THR . 1212 1 53 . ALA . 1212 1 54 . ALA . 1212 1 55 . ASP . 1212 1 56 . MET . 1212 1 57 . GLN . 1212 1 58 . GLY . 1212 1 59 . VAL . 1212 1 60 . VAL . 1212 1 61 . THR . 1212 1 62 . ASP . 1212 1 63 . GLY . 1212 1 64 . MET . 1212 1 65 . ALA . 1212 1 66 . SER . 1212 1 67 . GLY . 1212 1 68 . LEU . 1212 1 69 . ASP . 1212 1 70 . LYS . 1212 1 71 . ASP . 1212 1 72 . TYR . 1212 1 73 . LEU . 1212 1 74 . LYS . 1212 1 75 . PRO . 1212 1 76 . ASP . 1212 1 77 . ASP . 1212 1 78 . SER . 1212 1 79 . ARG . 1212 1 80 . VAL . 1212 1 81 . ILE . 1212 1 82 . ALA . 1212 1 83 . HIS . 1212 1 84 . THR . 1212 1 85 . LYS . 1212 1 86 . LEU . 1212 1 87 . ILE . 1212 1 88 . GLY . 1212 1 89 . SER . 1212 1 90 . GLY . 1212 1 91 . GLU . 1212 1 92 . LYS . 1212 1 93 . ASP . 1212 1 94 . SER . 1212 1 95 . VAL . 1212 1 96 . THR . 1212 1 97 . PHE . 1212 1 98 . ASP . 1212 1 99 . VAL . 1212 1 100 . SER . 1212 1 101 . LYS . 1212 1 102 . LEU . 1212 1 103 . LYS . 1212 1 104 . GLU . 1212 1 105 . GLY . 1212 1 106 . GLU . 1212 1 107 . GLN . 1212 1 108 . TYR . 1212 1 109 . MET . 1212 1 110 . PHE . 1212 1 111 . PHE . 1212 1 112 . CYS . 1212 1 113 . THR . 1212 1 114 . PHE . 1212 1 115 . PRO . 1212 1 116 . GLY . 1212 1 117 . HIS . 1212 1 118 . SER . 1212 1 119 . ALA . 1212 1 120 . LEU . 1212 1 121 . MET . 1212 1 122 . LYS . 1212 1 123 . GLY . 1212 1 124 . THR . 1212 1 125 . LEU . 1212 1 126 . THR . 1212 1 127 . LEU . 1212 1 128 . LYS . 1212 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 1212 1 . GLU 2 2 1212 1 . CYS 3 3 1212 1 . SER 4 4 1212 1 . VAL 5 5 1212 1 . ASP 6 6 1212 1 . ILE 7 7 1212 1 . GLN 8 8 1212 1 . GLY 9 9 1212 1 . ASN 10 10 1212 1 . ASP 11 11 1212 1 . GLN 12 12 1212 1 . MET 13 13 1212 1 . GLN 14 14 1212 1 . PHE 15 15 1212 1 . ASN 16 16 1212 1 . THR 17 17 1212 1 . ASN 18 18 1212 1 . ALA 19 19 1212 1 . ILE 20 20 1212 1 . THR 21 21 1212 1 . VAL 22 22 1212 1 . ASP 23 23 1212 1 . LYS 24 24 1212 1 . SER 25 25 1212 1 . CYS 26 26 1212 1 . LYS 27 27 1212 1 . GLN 28 28 1212 1 . PHE 29 29 1212 1 . THR 30 30 1212 1 . VAL 31 31 1212 1 . ASN 32 32 1212 1 . LEU 33 33 1212 1 . SER 34 34 1212 1 . HIS 35 35 1212 1 . PRO 36 36 1212 1 . GLY 37 37 1212 1 . ASN 38 38 1212 1 . LEU 39 39 1212 1 . PRO 40 40 1212 1 . LYS 41 41 1212 1 . ASN 42 42 1212 1 . VAL 43 43 1212 1 . MET 44 44 1212 1 . GLY 45 45 1212 1 . HIS 46 46 1212 1 . ASN 47 47 1212 1 . TRP 48 48 1212 1 . VAL 49 49 1212 1 . LEU 50 50 1212 1 . SER 51 51 1212 1 . THR 52 52 1212 1 . ALA 53 53 1212 1 . ALA 54 54 1212 1 . ASP 55 55 1212 1 . MET 56 56 1212 1 . GLN 57 57 1212 1 . GLY 58 58 1212 1 . VAL 59 59 1212 1 . VAL 60 60 1212 1 . THR 61 61 1212 1 . ASP 62 62 1212 1 . GLY 63 63 1212 1 . MET 64 64 1212 1 . ALA 65 65 1212 1 . SER 66 66 1212 1 . GLY 67 67 1212 1 . LEU 68 68 1212 1 . ASP 69 69 1212 1 . LYS 70 70 1212 1 . ASP 71 71 1212 1 . TYR 72 72 1212 1 . LEU 73 73 1212 1 . LYS 74 74 1212 1 . PRO 75 75 1212 1 . ASP 76 76 1212 1 . ASP 77 77 1212 1 . SER 78 78 1212 1 . ARG 79 79 1212 1 . VAL 80 80 1212 1 . ILE 81 81 1212 1 . ALA 82 82 1212 1 . HIS 83 83 1212 1 . THR 84 84 1212 1 . LYS 85 85 1212 1 . LEU 86 86 1212 1 . ILE 87 87 1212 1 . GLY 88 88 1212 1 . SER 89 89 1212 1 . GLY 90 90 1212 1 . GLU 91 91 1212 1 . LYS 92 92 1212 1 . ASP 93 93 1212 1 . SER 94 94 1212 1 . VAL 95 95 1212 1 . THR 96 96 1212 1 . PHE 97 97 1212 1 . ASP 98 98 1212 1 . VAL 99 99 1212 1 . SER 100 100 1212 1 . LYS 101 101 1212 1 . LEU 102 102 1212 1 . LYS 103 103 1212 1 . GLU 104 104 1212 1 . GLY 105 105 1212 1 . GLU 106 106 1212 1 . GLN 107 107 1212 1 . TYR 108 108 1212 1 . MET 109 109 1212 1 . PHE 110 110 1212 1 . PHE 111 111 1212 1 . CYS 112 112 1212 1 . THR 113 113 1212 1 . PHE 114 114 1212 1 . PRO 115 115 1212 1 . GLY 116 116 1212 1 . HIS 117 117 1212 1 . SER 118 118 1212 1 . ALA 119 119 1212 1 . LEU 120 120 1212 1 . MET 121 121 1212 1 . LYS 122 122 1212 1 . GLY 123 123 1212 1 . THR 124 124 1212 1 . LEU 125 125 1212 1 . THR 126 126 1212 1 . LEU 127 127 1212 1 . LYS 128 128 1212 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 1212 _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 $azurin . 287 organism . 'Pseudomonas aeruginosa' . . . Bacteria . Pseudomonas aeruginosa . . . . . . . . . . . . periplasmic . . . . . . . . 1212 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 1212 _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 $azurin . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1212 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 1212 _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 1212 _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 5 . na 1212 1 temperature 298 . K 1212 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 1212 _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 1212 _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' . . 1212 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 1212 _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 . . . . . . . . . . . . . . . . 1212 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 1212 _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 1212 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 1212 _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 . 1212 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 31 31 VAL HG11 H 1 -.26 . . 1 . . . . . . . . 1212 1 2 . 1 1 31 31 VAL HG12 H 1 -.26 . . 1 . . . . . . . . 1212 1 3 . 1 1 31 31 VAL HG13 H 1 -.26 . . 1 . . . . . . . . 1212 1 4 . 1 1 31 31 VAL HG21 H 1 -.26 . . 1 . . . . . . . . 1212 1 5 . 1 1 31 31 VAL HG22 H 1 -.26 . . 1 . . . . . . . . 1212 1 6 . 1 1 31 31 VAL HG23 H 1 -.26 . . 1 . . . . . . . . 1212 1 7 . 1 1 35 35 HIS HE1 H 1 9.2 . . 1 . . . . . . . . 1212 1 8 . 1 1 46 46 HIS HD2 H 1 5.81 . . 1 . . . . . . . . 1212 1 9 . 1 1 48 48 TRP HD1 H 1 6 . . 1 . . . . . . . . 1212 1 10 . 1 1 83 83 HIS HD2 H 1 7.28 . . 1 . . . . . . . . 1212 1 11 . 1 1 83 83 HIS HE1 H 1 8.72 . . 1 . . . . . . . . 1212 1 12 . 1 1 117 117 HIS HD2 H 1 7.1 . . 1 . . . . . . . . 1212 1 13 . 1 1 117 117 HIS HE1 H 1 7.92 . . 1 . . . . . . . . 1212 1 14 . 1 1 121 121 MET HE1 H 1 0 . . 1 . . . . . . . . 1212 1 15 . 1 1 121 121 MET HE2 H 1 0 . . 1 . . . . . . . . 1212 1 16 . 1 1 121 121 MET HE3 H 1 0 . . 1 . . . . . . . . 1212 1 stop_ save_