data_18254 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18254 _Entry.Title ; 1H and 15N resonance assignments for Pseudomonas aeruginosa apo-azurin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-02-10 _Entry.Accession_date 2012-02-10 _Entry.Last_release_date 2012-09-14 _Entry.Original_release_date 2012-09-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Maria-Eugenia Zaballa . . . 18254 2 Luciano Abriata . . . 18254 3 Antonio Donaire . . . 18254 4 Alejandro Vila . . . 18254 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18254 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 107 18254 '1H chemical shifts' 107 18254 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 1 . . 2012-09-14 2012-02-10 original author . 18254 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 18254 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22645370 _Citation.Full_citation . _Citation.Title 'Flexibility of the metal-binding region in apo-cupredoxins.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 109 _Citation.Journal_issue 24 _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 9254 _Citation.Page_last 9259 _Citation.Year 2012 _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 Maria-Eugenia Zaballa . . . 18254 1 2 Luciano Abriata . A. . 18254 1 3 Antonio Donaire . . . 18254 1 4 Alejandro Vila . J. . 18254 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18254 _Assembly.ID 1 _Assembly.Name apo-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 no _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 apo-azurin 1 $apo-azurin A . yes native no no . . . 18254 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 apo-azurin 1 CYS 3 3 SG . 1 apo-azurin 1 CYS 26 26 SG . . . . . . . . . . 18254 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_apo-azurin _Entity.Sf_category entity _Entity.Sf_framecode apo-azurin _Entity.Entry_ID 18254 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name apo-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 . _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 128 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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 1210 . azurin . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 1 2 no BMRB 1211 . azurin . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 1 3 no BMRB 1212 . azurin . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 1 4 no BMRB 1213 . azurin . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 1 5 no BMRB 1214 . azurin . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 1 6 no BMRB 1215 . azurin . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 1 7 no BMRB 1216 . azurin . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 1 8 no BMRB 1217 . azurin . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 1 9 no BMRB 1218 . azurin . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 1 10 no BMRB 1219 . azurin . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 1 11 no BMRB 4465 . "P. Aeruginosa HIs117Gly azurin" . . . . . 100.00 128 99.22 99.22 1.03e-87 . . . . 18254 1 12 no PDB 1AG0 . "Structure Of Cys 112 Asp Azurin From Pseudomonas Aeruginosa" . . . . . 100.00 129 99.22 99.22 1.70e-87 . . . . 18254 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 . . . . 18254 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 . . . . 18254 1 15 no PDB 1AZU . "Structural Features Of Azurin At 2.7 Angstroms Resolution" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 1 16 no PDB 1BEX . "Structure Of Ruthenium-modified Pseudomonas Aeruginosa Azurin" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 1 17 no PDB 1E5Y . "Azurin From Pseudomonas Aeruginosa, Reduced Form, Ph 5.5" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 1 18 no PDB 1E5Z . "Azurin From Pseudomonas Aeruginosa, Reduced Form, Ph 9.0" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 1 19 no PDB 1E65 . "Azurin From Pseudomonas Aeruginosa, Apo Form" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 1 20 no PDB 1E67 . "Zn-azurin From Pseudomonas Aeruginosa" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 1 21 no PDB 1ETJ . "Azurin Mutant With Met 121 Replaced By Glu" . . . . . 100.00 128 99.22 99.22 5.46e-88 . . . . 18254 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 . . . . 18254 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 . . . . 18254 1 24 no PDB 1I53 . "Re(I)-Tricarbonly Diimine (Q107h)) Azurin" . . . . . 100.00 128 97.66 98.44 1.15e-86 . . . . 18254 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 . . . . 18254 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 . . . . 18254 1 27 no PDB 1JVL . "Azurin Dimer, Covalently Crosslinked Through Bis- Maleimidomethylether" . . . . . 100.00 128 99.22 99.22 1.21e-87 . . . . 18254 1 28 no PDB 1JVO . "Azurin Dimer, Crosslinked Via Disulfide Bridge" . . . . . 100.00 128 99.22 99.22 1.21e-87 . . . . 18254 1 29 no PDB 1JZE . "Pseudomonas Aeruginosa Azurin Ru(Bpy)2(Im)(His83)" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 1 30 no PDB 1JZF . "Pseudomonas Aeruginosa Oxidized Azurin(Cu2+) Ru(Tpy)(Phen) (His83)" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 1 31 no PDB 1JZG . "Pseudomonas Aeruginosa Reduced Azurin (Cu1+) Ru(Tpy)(Phen) (His83)" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 1 32 no PDB 1JZH . "Pseudomonas Aeruginosa Azurin Ru(tpy)(bpy)(his83)" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 1 33 no PDB 1JZI . "Pseudomonas Aeruginosa Azurin Re(Phen)(Co)3(His83)" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 1 34 no PDB 1JZJ . "Pseudomonas Aeruginosa Azurin Os(Bpy)2(Im)(His83)" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 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 . . . . 18254 1 36 no PDB 1VLX . "Structure Of Electron Transfer (cobalt-protein)" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 1 37 no PDB 1XB3 . "The D62cK74C DOUBLE MUTANT OF PSEUDOMONAS AERUGINOSA AZURIN" . . . . . 100.00 128 97.66 97.66 3.71e-85 . . . . 18254 1 38 no PDB 1XB6 . "The K24r Mutant Of Pseudomonas Aeruginosa Azurin" . . . . . 100.00 128 99.22 100.00 6.15e-89 . . . . 18254 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 . . . . 18254 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 . . . . 18254 1 41 no PDB 2FNW . "Pseudomonas Aeruginosa E2qH83QM109H-Azurin Re(Phen)(Co)3" . . . . . 100.00 128 97.66 98.44 2.31e-86 . . . . 18254 1 42 no PDB 2GHZ . "Crystal Structure Of Azurin Phe114pro Mutant" . . . . . 100.00 128 99.22 99.22 1.56e-87 . . . . 18254 1 43 no PDB 2GI0 . "Crystal Structure Of Cu(I) Phe114pro Azurin Mutant" . . . . . 100.00 128 99.22 99.22 1.56e-87 . . . . 18254 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 . . . . 18254 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 . . . . 18254 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 . . . . 18254 1 47 no PDB 2OJ1 . "Disulfide-Linked Dimer Of Azurin N42cM64E DOUBLE MUTANT" . . . . . 100.00 128 98.44 98.44 1.18e-86 . . . . 18254 1 48 no PDB 2TSA . "Azurin Mutant M121a" . . . . . 100.00 128 99.22 99.22 2.96e-88 . . . . 18254 1 49 no PDB 2TSB . "Azurin Mutant M121a-Azide" . . . . . 100.00 128 99.22 99.22 2.96e-88 . . . . 18254 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 . . . . 18254 1 51 no PDB 3FPY . "Azurin C112dM121L" . . . . . 100.00 128 98.44 99.22 5.97e-87 . . . . 18254 1 52 no PDB 3FQ1 . "Azurin C112dM121I" . . . . . 100.00 128 98.44 99.22 7.19e-87 . . . . 18254 1 53 no PDB 3FQ2 . "Azurin C112dM121F" . . . . . 100.00 128 98.44 98.44 1.27e-86 . . . . 18254 1 54 no PDB 3FQY . "Azurin C112d" . . . . . 100.00 128 99.22 99.22 1.70e-87 . . . . 18254 1 55 no PDB 3IBO . "Pseudomonas Aeruginosa E2qH83QT126H-Azurin Re(Phen)(Co)3" . . . . . 100.00 128 97.66 98.44 1.80e-86 . . . . 18254 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 . . . . 18254 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 . . . . 18254 1 58 no PDB 3JT2 . "Cu(Ii) N47sM121L VARIANT OF PSEUDOMONAS AERUGINOSA AZURIN" . . . . . 100.00 128 98.44 100.00 6.44e-88 . . . . 18254 1 59 no PDB 3JTB . "Cu(Ii) N47sF114N VARIANT OF PSEUDOMONAS AERUGINOSA AZURIN" . . . . . 100.00 128 98.44 99.22 5.13e-87 . . . . 18254 1 60 no PDB 3N2J . "Azurin H117g, Oxidized Form" . . . . . 100.00 128 99.22 99.22 1.03e-87 . . . . 18254 1 61 no PDB 3NP3 . "C112dM121E PSEUDOMONAS AERUGINOSA AZURIN" . . . . . 100.00 128 98.44 98.44 2.61e-86 . . . . 18254 1 62 no PDB 3NP4 . "C112dM121E PSEUDOMONAS AERUGINOSA AZURIN" . . . . . 100.00 128 98.44 98.44 2.61e-86 . . . . 18254 1 63 no PDB 3OQR . "C112dM121E AZURIN, PH 10.0" . . . . . 100.00 128 98.44 98.44 2.61e-86 . . . . 18254 1 64 no PDB 3UGE . "Silver Metallated Pseudomonas Aeruginosa Azurin At 1.70 A" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 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 . . . . 18254 1 66 no PDB 4BWW . "Crystal Structure Of Spin Labelled Azurin T21r1" . . . . . 100.00 131 99.22 99.22 2.38e-88 . . . . 18254 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 . . . . 18254 1 68 no PDB 4JKN . "Mercury Metallated Pseudomonas Aeruginosa Azurin At 1.54 A" . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 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 . . . . 18254 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 . . . . 18254 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 . . . . 18254 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 . . . . 18254 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 . . . . 18254 1 74 no PDB 4MFH . "Crystal Structure Of M121g Azurin" . . . . . 100.00 128 99.22 99.22 9.03e-88 . . . . 18254 1 75 no PDB 4QKT . "Azurin Mutant M121em44k With Copper" . . . . . 100.00 128 98.44 98.44 6.04e-87 . . . . 18254 1 76 no PDB 4QLW . "Azurin Mutant M121e With Iron" . . . . . 100.00 128 99.22 99.22 5.46e-88 . . . . 18254 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 . . . . 18254 1 78 no DBJ BAK87490 . "azurin precursor [Pseudomonas aeruginosa NCGM2.S1]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 18254 1 79 no DBJ BAP24727 . "azurin precursor [Pseudomonas aeruginosa]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 18254 1 80 no DBJ BAP53499 . "azurin precursor [Pseudomonas aeruginosa]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 18254 1 81 no DBJ BAQ42761 . "azurin precursor [Pseudomonas aeruginosa]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 18254 1 82 no DBJ BAR70381 . "azurin [Pseudomonas aeruginosa]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 18254 1 83 no EMBL CAA30279 . "unnamed protein product [Pseudomonas aeruginosa]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 18254 1 84 no EMBL CAW30062 . "azurin precursor [Pseudomonas aeruginosa LESB58]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 18254 1 85 no EMBL CCQ86145 . "azurin precursor [Pseudomonas aeruginosa 18A]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 18254 1 86 no EMBL CDH73668 . "Azurin [Pseudomonas aeruginosa MH38]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 18254 1 87 no EMBL CDH79986 . "Azurin [Pseudomonas aeruginosa MH27]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 18254 1 88 no GB AAA25730 . "azurin [Pseudomonas aeruginosa]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 18254 1 89 no GB AAG08307 . "azurin precursor [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 18254 1 90 no GB AAP03090 . "azurin [Burkholderia cepacia]" . . . . . 100.00 148 98.44 99.22 2.34e-87 . . . . 18254 1 91 no GB AAT49489 . "PA4922, partial [synthetic construct]" . . . . . 100.00 149 99.22 99.22 1.33e-88 . . . . 18254 1 92 no GB ABJ14307 . "azurin precursor [Pseudomonas aeruginosa UCBPP-PA14]" . . . . . 100.00 148 99.22 100.00 3.03e-89 . . . . 18254 1 93 no PRF 671048A . azurin . . . . . 100.00 128 100.00 100.00 3.68e-89 . . . . 18254 1 94 no REF NP_253609 . "azurin [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 18254 1 95 no REF WP_003095591 . "MULTISPECIES: azurin [Pseudomonas]" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 18254 1 96 no REF WP_003141697 . "azurin [Pseudomonas aeruginosa]" . . . . . 100.00 148 99.22 100.00 3.03e-89 . . . . 18254 1 97 no REF WP_012077620 . "azurin [Pseudomonas aeruginosa]" . . . . . 100.00 148 97.66 99.22 1.51e-88 . . . . 18254 1 98 no REF WP_031690945 . "azurin [Pseudomonas aeruginosa]" . . . . . 100.00 148 99.22 100.00 1.72e-89 . . . . 18254 1 99 no SP B3EWN9 . "RecName: Full=Azurin" . . . . . 100.00 128 99.22 99.22 6.23e-88 . . . . 18254 1 100 no SP P00282 . "RecName: Full=Azurin; Flags: Precursor" . . . . . 100.00 148 100.00 100.00 8.01e-90 . . . . 18254 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 . 18254 1 2 . GLU . 18254 1 3 . CYS . 18254 1 4 . SER . 18254 1 5 . VAL . 18254 1 6 . ASP . 18254 1 7 . ILE . 18254 1 8 . GLN . 18254 1 9 . GLY . 18254 1 10 . ASN . 18254 1 11 . ASP . 18254 1 12 . GLN . 18254 1 13 . MET . 18254 1 14 . GLN . 18254 1 15 . PHE . 18254 1 16 . ASN . 18254 1 17 . THR . 18254 1 18 . ASN . 18254 1 19 . ALA . 18254 1 20 . ILE . 18254 1 21 . THR . 18254 1 22 . VAL . 18254 1 23 . ASP . 18254 1 24 . LYS . 18254 1 25 . SER . 18254 1 26 . CYS . 18254 1 27 . LYS . 18254 1 28 . GLN . 18254 1 29 . PHE . 18254 1 30 . THR . 18254 1 31 . VAL . 18254 1 32 . ASN . 18254 1 33 . LEU . 18254 1 34 . SER . 18254 1 35 . HIS . 18254 1 36 . PRO . 18254 1 37 . GLY . 18254 1 38 . ASN . 18254 1 39 . LEU . 18254 1 40 . PRO . 18254 1 41 . LYS . 18254 1 42 . ASN . 18254 1 43 . VAL . 18254 1 44 . MET . 18254 1 45 . GLY . 18254 1 46 . HIS . 18254 1 47 . ASN . 18254 1 48 . TRP . 18254 1 49 . VAL . 18254 1 50 . LEU . 18254 1 51 . SER . 18254 1 52 . THR . 18254 1 53 . ALA . 18254 1 54 . ALA . 18254 1 55 . ASP . 18254 1 56 . MET . 18254 1 57 . GLN . 18254 1 58 . GLY . 18254 1 59 . VAL . 18254 1 60 . VAL . 18254 1 61 . THR . 18254 1 62 . ASP . 18254 1 63 . GLY . 18254 1 64 . MET . 18254 1 65 . ALA . 18254 1 66 . SER . 18254 1 67 . GLY . 18254 1 68 . LEU . 18254 1 69 . ASP . 18254 1 70 . LYS . 18254 1 71 . ASP . 18254 1 72 . TYR . 18254 1 73 . LEU . 18254 1 74 . LYS . 18254 1 75 . PRO . 18254 1 76 . ASP . 18254 1 77 . ASP . 18254 1 78 . SER . 18254 1 79 . ARG . 18254 1 80 . VAL . 18254 1 81 . ILE . 18254 1 82 . ALA . 18254 1 83 . HIS . 18254 1 84 . THR . 18254 1 85 . LYS . 18254 1 86 . LEU . 18254 1 87 . ILE . 18254 1 88 . GLY . 18254 1 89 . SER . 18254 1 90 . GLY . 18254 1 91 . GLU . 18254 1 92 . LYS . 18254 1 93 . ASP . 18254 1 94 . SER . 18254 1 95 . VAL . 18254 1 96 . THR . 18254 1 97 . PHE . 18254 1 98 . ASP . 18254 1 99 . VAL . 18254 1 100 . SER . 18254 1 101 . LYS . 18254 1 102 . LEU . 18254 1 103 . LYS . 18254 1 104 . GLU . 18254 1 105 . GLY . 18254 1 106 . GLU . 18254 1 107 . GLN . 18254 1 108 . TYR . 18254 1 109 . MET . 18254 1 110 . PHE . 18254 1 111 . PHE . 18254 1 112 . CYS . 18254 1 113 . THR . 18254 1 114 . PHE . 18254 1 115 . PRO . 18254 1 116 . GLY . 18254 1 117 . HIS . 18254 1 118 . SER . 18254 1 119 . ALA . 18254 1 120 . LEU . 18254 1 121 . MET . 18254 1 122 . LYS . 18254 1 123 . GLY . 18254 1 124 . THR . 18254 1 125 . LEU . 18254 1 126 . THR . 18254 1 127 . LEU . 18254 1 128 . LYS . 18254 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 18254 1 . GLU 2 2 18254 1 . CYS 3 3 18254 1 . SER 4 4 18254 1 . VAL 5 5 18254 1 . ASP 6 6 18254 1 . ILE 7 7 18254 1 . GLN 8 8 18254 1 . GLY 9 9 18254 1 . ASN 10 10 18254 1 . ASP 11 11 18254 1 . GLN 12 12 18254 1 . MET 13 13 18254 1 . GLN 14 14 18254 1 . PHE 15 15 18254 1 . ASN 16 16 18254 1 . THR 17 17 18254 1 . ASN 18 18 18254 1 . ALA 19 19 18254 1 . ILE 20 20 18254 1 . THR 21 21 18254 1 . VAL 22 22 18254 1 . ASP 23 23 18254 1 . LYS 24 24 18254 1 . SER 25 25 18254 1 . CYS 26 26 18254 1 . LYS 27 27 18254 1 . GLN 28 28 18254 1 . PHE 29 29 18254 1 . THR 30 30 18254 1 . VAL 31 31 18254 1 . ASN 32 32 18254 1 . LEU 33 33 18254 1 . SER 34 34 18254 1 . HIS 35 35 18254 1 . PRO 36 36 18254 1 . GLY 37 37 18254 1 . ASN 38 38 18254 1 . LEU 39 39 18254 1 . PRO 40 40 18254 1 . LYS 41 41 18254 1 . ASN 42 42 18254 1 . VAL 43 43 18254 1 . MET 44 44 18254 1 . GLY 45 45 18254 1 . HIS 46 46 18254 1 . ASN 47 47 18254 1 . TRP 48 48 18254 1 . VAL 49 49 18254 1 . LEU 50 50 18254 1 . SER 51 51 18254 1 . THR 52 52 18254 1 . ALA 53 53 18254 1 . ALA 54 54 18254 1 . ASP 55 55 18254 1 . MET 56 56 18254 1 . GLN 57 57 18254 1 . GLY 58 58 18254 1 . VAL 59 59 18254 1 . VAL 60 60 18254 1 . THR 61 61 18254 1 . ASP 62 62 18254 1 . GLY 63 63 18254 1 . MET 64 64 18254 1 . ALA 65 65 18254 1 . SER 66 66 18254 1 . GLY 67 67 18254 1 . LEU 68 68 18254 1 . ASP 69 69 18254 1 . LYS 70 70 18254 1 . ASP 71 71 18254 1 . TYR 72 72 18254 1 . LEU 73 73 18254 1 . LYS 74 74 18254 1 . PRO 75 75 18254 1 . ASP 76 76 18254 1 . ASP 77 77 18254 1 . SER 78 78 18254 1 . ARG 79 79 18254 1 . VAL 80 80 18254 1 . ILE 81 81 18254 1 . ALA 82 82 18254 1 . HIS 83 83 18254 1 . THR 84 84 18254 1 . LYS 85 85 18254 1 . LEU 86 86 18254 1 . ILE 87 87 18254 1 . GLY 88 88 18254 1 . SER 89 89 18254 1 . GLY 90 90 18254 1 . GLU 91 91 18254 1 . LYS 92 92 18254 1 . ASP 93 93 18254 1 . SER 94 94 18254 1 . VAL 95 95 18254 1 . THR 96 96 18254 1 . PHE 97 97 18254 1 . ASP 98 98 18254 1 . VAL 99 99 18254 1 . SER 100 100 18254 1 . LYS 101 101 18254 1 . LEU 102 102 18254 1 . LYS 103 103 18254 1 . GLU 104 104 18254 1 . GLY 105 105 18254 1 . GLU 106 106 18254 1 . GLN 107 107 18254 1 . TYR 108 108 18254 1 . MET 109 109 18254 1 . PHE 110 110 18254 1 . PHE 111 111 18254 1 . CYS 112 112 18254 1 . THR 113 113 18254 1 . PHE 114 114 18254 1 . PRO 115 115 18254 1 . GLY 116 116 18254 1 . HIS 117 117 18254 1 . SER 118 118 18254 1 . ALA 119 119 18254 1 . LEU 120 120 18254 1 . MET 121 121 18254 1 . LYS 122 122 18254 1 . GLY 123 123 18254 1 . THR 124 124 18254 1 . LEU 125 125 18254 1 . THR 126 126 18254 1 . LEU 127 127 18254 1 . LYS 128 128 18254 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 18254 _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 $apo-azurin . 287 organism . 'Pseudomonas aeruginosa' 'Pseudomonas aeruginosa' . . Bacteria . Pseudomonas aeruginosa . . . . . . . . . . . . . . . . . . . . . 18254 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 18254 _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 $apo-azurin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . (NA) . . . . . . 18254 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18254 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 apoAzurin '[U-100% 13C; U-100% 15N]' . . 1 $apo-azurin . . 1 . . mM . . . . 18254 1 2 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 18254 1 3 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 18254 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18254 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18254 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18254 _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 'ionic strength' 0.1 . M 18254 1 pH 7 . pH 18254 1 pressure 1 . atm 18254 1 temperature 298 . K 18254 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18254 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18254 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18254 1 processing 18254 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 18254 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Rochus Keller' . . 18254 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18254 2 'data analysis' 18254 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18254 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18254 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18254 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18254 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 18254 _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 Bruker Avance . 600 . . . 18254 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 18254 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18254 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18254 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18254 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18254 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18254 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18254 _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 1 water protons . . . . ppm 4.70 internal direct 1.000000000 . . . . . . . . . 18254 1 N 15 water protons . . . . ppm 4.70 na indirect 0.101329112 . . . . . . . . . 18254 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18254 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 1H-15N HSQC' . . . 18254 1 2 '3D HNCO' . . . 18254 1 3 '3D HNCA' . . . 18254 1 4 '3D HNCACB' . . . 18254 1 5 '3D CBCA(CO)NH' . . . 18254 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 4 4 SER H H 1 7.154 0.02 . 1 . . . . 4 SER H . 18254 1 2 . 1 1 4 4 SER N N 15 112.968 0.3 . 1 . . . . 4 SER N . 18254 1 3 . 1 1 5 5 VAL H H 1 8.006 0.02 . 1 . . . . 5 VAL H . 18254 1 4 . 1 1 5 5 VAL N N 15 119.014 0.3 . 1 . . . . 5 VAL N . 18254 1 5 . 1 1 6 6 ASP H H 1 8.137 0.02 . 1 . . . . 6 ASP H . 18254 1 6 . 1 1 6 6 ASP N N 15 126.530 0.3 . 1 . . . . 6 ASP N . 18254 1 7 . 1 1 7 7 ILE H H 1 8.932 0.02 . 1 . . . . 7 ILE H . 18254 1 8 . 1 1 7 7 ILE N N 15 123.987 0.3 . 1 . . . . 7 ILE N . 18254 1 9 . 1 1 8 8 GLN H H 1 8.219 0.02 . 1 . . . . 8 GLN H . 18254 1 10 . 1 1 8 8 GLN N N 15 123.629 0.3 . 1 . . . . 8 GLN N . 18254 1 11 . 1 1 12 12 GLN H H 1 7.570 0.02 . 1 . . . . 12 GLN H . 18254 1 12 . 1 1 12 12 GLN N N 15 117.124 0.3 . 1 . . . . 12 GLN N . 18254 1 13 . 1 1 13 13 MET H H 1 7.097 0.02 . 1 . . . . 13 MET H . 18254 1 14 . 1 1 13 13 MET N N 15 110.806 0.3 . 1 . . . . 13 MET N . 18254 1 15 . 1 1 14 14 GLN H H 1 6.665 0.02 . 1 . . . . 14 GLN H . 18254 1 16 . 1 1 14 14 GLN N N 15 109.430 0.3 . 1 . . . . 14 GLN N . 18254 1 17 . 1 1 15 15 PHE H H 1 8.954 0.02 . 1 . . . . 15 PHE H . 18254 1 18 . 1 1 15 15 PHE N N 15 120.962 0.3 . 1 . . . . 15 PHE N . 18254 1 19 . 1 1 16 16 ASN H H 1 8.624 0.02 . 1 . . . . 16 ASN H . 18254 1 20 . 1 1 16 16 ASN N N 15 117.075 0.3 . 1 . . . . 16 ASN N . 18254 1 21 . 1 1 17 17 THR H H 1 7.066 0.02 . 1 . . . . 17 THR H . 18254 1 22 . 1 1 17 17 THR N N 15 112.047 0.3 . 1 . . . . 17 THR N . 18254 1 23 . 1 1 19 19 ALA H H 1 8.226 0.02 . 1 . . . . 19 ALA H . 18254 1 24 . 1 1 19 19 ALA N N 15 124.152 0.3 . 1 . . . . 19 ALA N . 18254 1 25 . 1 1 20 20 ILE H H 1 8.955 0.02 . 1 . . . . 20 ILE H . 18254 1 26 . 1 1 20 20 ILE N N 15 122.793 0.3 . 1 . . . . 20 ILE N . 18254 1 27 . 1 1 21 21 THR H H 1 8.701 0.02 . 1 . . . . 21 THR H . 18254 1 28 . 1 1 21 21 THR N N 15 124.538 0.3 . 1 . . . . 21 THR N . 18254 1 29 . 1 1 22 22 VAL H H 1 8.794 0.02 . 1 . . . . 22 VAL H . 18254 1 30 . 1 1 22 22 VAL N N 15 127.964 0.3 . 1 . . . . 22 VAL N . 18254 1 31 . 1 1 23 23 ASP H H 1 8.167 0.02 . 1 . . . . 23 ASP H . 18254 1 32 . 1 1 23 23 ASP N N 15 128.087 0.3 . 1 . . . . 23 ASP N . 18254 1 33 . 1 1 24 24 LYS H H 1 8.799 0.02 . 1 . . . . 24 LYS H . 18254 1 34 . 1 1 24 24 LYS N N 15 126.052 0.3 . 1 . . . . 24 LYS N . 18254 1 35 . 1 1 25 25 SER H H 1 8.916 0.02 . 1 . . . . 25 SER H . 18254 1 36 . 1 1 25 25 SER N N 15 115.312 0.3 . 1 . . . . 25 SER N . 18254 1 37 . 1 1 26 26 CYS H H 1 8.210 0.02 . 1 . . . . 26 CYS H . 18254 1 38 . 1 1 26 26 CYS N N 15 122.819 0.3 . 1 . . . . 26 CYS N . 18254 1 39 . 1 1 27 27 LYS H H 1 8.722 0.02 . 1 . . . . 27 LYS H . 18254 1 40 . 1 1 27 27 LYS N N 15 122.761 0.3 . 1 . . . . 27 LYS N . 18254 1 41 . 1 1 28 28 GLN H H 1 7.699 0.02 . 1 . . . . 28 GLN H . 18254 1 42 . 1 1 28 28 GLN N N 15 116.539 0.3 . 1 . . . . 28 GLN N . 18254 1 43 . 1 1 29 29 PHE H H 1 8.333 0.02 . 1 . . . . 29 PHE H . 18254 1 44 . 1 1 29 29 PHE N N 15 121.391 0.3 . 1 . . . . 29 PHE N . 18254 1 45 . 1 1 30 30 THR H H 1 6.924 0.02 . 1 . . . . 30 THR H . 18254 1 46 . 1 1 30 30 THR N N 15 122.632 0.3 . 1 . . . . 30 THR N . 18254 1 47 . 1 1 31 31 VAL H H 1 8.558 0.02 . 1 . . . . 31 VAL H . 18254 1 48 . 1 1 31 31 VAL N N 15 125.609 0.3 . 1 . . . . 31 VAL N . 18254 1 49 . 1 1 32 32 ASN H H 1 8.310 0.02 . 1 . . . . 32 ASN H . 18254 1 50 . 1 1 32 32 ASN N N 15 124.762 0.3 . 1 . . . . 32 ASN N . 18254 1 51 . 1 1 33 33 LEU H H 1 9.026 0.02 . 1 . . . . 33 LEU H . 18254 1 52 . 1 1 33 33 LEU N N 15 128.283 0.3 . 1 . . . . 33 LEU N . 18254 1 53 . 1 1 34 34 SER H H 1 8.584 0.02 . 1 . . . . 34 SER H . 18254 1 54 . 1 1 34 34 SER N N 15 119.422 0.3 . 1 . . . . 34 SER N . 18254 1 55 . 1 1 41 41 LYS H H 1 8.917 0.02 . 1 . . . . 41 LYS H . 18254 1 56 . 1 1 41 41 LYS N N 15 119.592 0.3 . 1 . . . . 41 LYS N . 18254 1 57 . 1 1 42 42 ASN H H 1 8.177 0.02 . 1 . . . . 42 ASN H . 18254 1 58 . 1 1 42 42 ASN N N 15 109.971 0.3 . 1 . . . . 42 ASN N . 18254 1 59 . 1 1 43 43 VAL H H 1 7.150 0.02 . 1 . . . . 43 VAL H . 18254 1 60 . 1 1 43 43 VAL N N 15 114.965 0.3 . 1 . . . . 43 VAL N . 18254 1 61 . 1 1 44 44 MET H H 1 7.973 0.02 . 1 . . . . 44 MET H . 18254 1 62 . 1 1 44 44 MET N N 15 121.519 0.3 . 1 . . . . 44 MET N . 18254 1 63 . 1 1 47 47 ASN H H 1 8.642 0.02 . 1 . . . . 47 ASN H . 18254 1 64 . 1 1 47 47 ASN N N 15 119.933 0.3 . 1 . . . . 47 ASN N . 18254 1 65 . 1 1 48 48 TRP H H 1 7.672 0.02 . 1 . . . . 48 TRP H . 18254 1 66 . 1 1 48 48 TRP N N 15 116.685 0.3 . 1 . . . . 48 TRP N . 18254 1 67 . 1 1 49 49 VAL H H 1 7.964 0.02 . 1 . . . . 49 VAL H . 18254 1 68 . 1 1 49 49 VAL N N 15 128.899 0.3 . 1 . . . . 49 VAL N . 18254 1 69 . 1 1 50 50 LEU H H 1 7.562 0.02 . 1 . . . . 50 LEU H . 18254 1 70 . 1 1 50 50 LEU N N 15 124.625 0.3 . 1 . . . . 50 LEU N . 18254 1 71 . 1 1 51 51 SER H H 1 9.049 0.02 . 1 . . . . 51 SER H . 18254 1 72 . 1 1 51 51 SER N N 15 122.287 0.3 . 1 . . . . 51 SER N . 18254 1 73 . 1 1 52 52 THR H H 1 9.912 0.02 . 1 . . . . 52 THR H . 18254 1 74 . 1 1 52 52 THR N N 15 111.552 0.3 . 1 . . . . 52 THR N . 18254 1 75 . 1 1 53 53 ALA H H 1 8.854 0.02 . 1 . . . . 53 ALA H . 18254 1 76 . 1 1 53 53 ALA N N 15 125.891 0.3 . 1 . . . . 53 ALA N . 18254 1 77 . 1 1 54 54 ALA H H 1 8.252 0.02 . 1 . . . . 54 ALA H . 18254 1 78 . 1 1 54 54 ALA N N 15 118.552 0.3 . 1 . . . . 54 ALA N . 18254 1 79 . 1 1 55 55 ASP H H 1 7.234 0.02 . 1 . . . . 55 ASP H . 18254 1 80 . 1 1 55 55 ASP N N 15 115.867 0.3 . 1 . . . . 55 ASP N . 18254 1 81 . 1 1 56 56 MET H H 1 6.898 0.02 . 1 . . . . 56 MET H . 18254 1 82 . 1 1 56 56 MET N N 15 119.985 0.3 . 1 . . . . 56 MET N . 18254 1 83 . 1 1 57 57 GLN H H 1 8.557 0.02 . 1 . . . . 57 GLN H . 18254 1 84 . 1 1 57 57 GLN N N 15 115.737 0.3 . 1 . . . . 57 GLN N . 18254 1 85 . 1 1 58 58 GLY H H 1 8.393 0.02 . 1 . . . . 58 GLY H . 18254 1 86 . 1 1 58 58 GLY N N 15 109.911 0.3 . 1 . . . . 58 GLY N . 18254 1 87 . 1 1 59 59 VAL H H 1 7.812 0.02 . 1 . . . . 59 VAL H . 18254 1 88 . 1 1 59 59 VAL N N 15 121.961 0.3 . 1 . . . . 59 VAL N . 18254 1 89 . 1 1 60 60 VAL H H 1 8.430 0.02 . 1 . . . . 60 VAL H . 18254 1 90 . 1 1 60 60 VAL N N 15 120.178 0.3 . 1 . . . . 60 VAL N . 18254 1 91 . 1 1 61 61 THR H H 1 8.536 0.02 . 1 . . . . 61 THR H . 18254 1 92 . 1 1 61 61 THR N N 15 117.89 0.3 . 1 . . . . 61 THR N . 18254 1 93 . 1 1 62 62 ASP H H 1 8.384 0.02 . 1 . . . . 62 ASP H . 18254 1 94 . 1 1 62 62 ASP N N 15 121.823 0.3 . 1 . . . . 62 ASP N . 18254 1 95 . 1 1 63 63 GLY H H 1 8.590 0.02 . 1 . . . . 63 GLY H . 18254 1 96 . 1 1 63 63 GLY N N 15 113.84 0.3 . 1 . . . . 63 GLY N . 18254 1 97 . 1 1 64 64 MET H H 1 8.293 0.02 . 1 . . . . 64 MET H . 18254 1 98 . 1 1 64 64 MET N N 15 121.725 0.3 . 1 . . . . 64 MET N . 18254 1 99 . 1 1 65 65 ALA H H 1 7.000 0.02 . 1 . . . . 65 ALA H . 18254 1 100 . 1 1 65 65 ALA N N 15 117.647 0.3 . 1 . . . . 65 ALA N . 18254 1 101 . 1 1 66 66 SER H H 1 7.558 0.02 . 1 . . . . 66 SER H . 18254 1 102 . 1 1 66 66 SER N N 15 114.653 0.3 . 1 . . . . 66 SER N . 18254 1 103 . 1 1 67 67 GLY H H 1 6.682 0.02 . 1 . . . . 67 GLY H . 18254 1 104 . 1 1 67 67 GLY N N 15 102.520 0.3 . 1 . . . . 67 GLY N . 18254 1 105 . 1 1 68 68 LEU H H 1 7.976 0.02 . 1 . . . . 68 LEU H . 18254 1 106 . 1 1 68 68 LEU N N 15 122.433 0.3 . 1 . . . . 68 LEU N . 18254 1 107 . 1 1 69 69 ASP H H 1 8.440 0.02 . 1 . . . . 69 ASP H . 18254 1 108 . 1 1 69 69 ASP N N 15 116.659 0.3 . 1 . . . . 69 ASP N . 18254 1 109 . 1 1 70 70 LYS H H 1 6.756 0.02 . 1 . . . . 70 LYS H . 18254 1 110 . 1 1 70 70 LYS N N 15 118.950 0.3 . 1 . . . . 70 LYS N . 18254 1 111 . 1 1 71 71 ASP H H 1 7.912 0.02 . 1 . . . . 71 ASP H . 18254 1 112 . 1 1 71 71 ASP N N 15 115.77 0.3 . 1 . . . . 71 ASP N . 18254 1 113 . 1 1 72 72 TYR H H 1 7.558 0.02 . 1 . . . . 72 TYR H . 18254 1 114 . 1 1 72 72 TYR N N 15 104.934 0.3 . 1 . . . . 72 TYR N . 18254 1 115 . 1 1 73 73 LEU H H 1 6.997 0.02 . 1 . . . . 73 LEU H . 18254 1 116 . 1 1 73 73 LEU N N 15 117.525 0.3 . 1 . . . . 73 LEU N . 18254 1 117 . 1 1 74 74 LYS H H 1 8.793 0.02 . 1 . . . . 74 LYS H . 18254 1 118 . 1 1 74 74 LYS N N 15 127.262 0.3 . 1 . . . . 74 LYS N . 18254 1 119 . 1 1 76 76 ASP H H 1 8.760 0.02 . 1 . . . . 76 ASP H . 18254 1 120 . 1 1 76 76 ASP N N 15 118.931 0.3 . 1 . . . . 76 ASP N . 18254 1 121 . 1 1 77 77 ASP H H 1 7.248 0.02 . 1 . . . . 77 ASP H . 18254 1 122 . 1 1 77 77 ASP N N 15 117.440 0.3 . 1 . . . . 77 ASP N . 18254 1 123 . 1 1 78 78 SER H H 1 8.629 0.02 . 1 . . . . 78 SER H . 18254 1 124 . 1 1 78 78 SER N N 15 125.098 0.3 . 1 . . . . 78 SER N . 18254 1 125 . 1 1 79 79 ARG H H 1 8.438 0.02 . 1 . . . . 79 ARG H . 18254 1 126 . 1 1 79 79 ARG N N 15 119.772 0.3 . 1 . . . . 79 ARG N . 18254 1 127 . 1 1 80 80 VAL H H 1 7.267 0.02 . 1 . . . . 80 VAL H . 18254 1 128 . 1 1 80 80 VAL N N 15 118.098 0.3 . 1 . . . . 80 VAL N . 18254 1 129 . 1 1 81 81 ILE H H 1 8.814 0.02 . 1 . . . . 81 ILE H . 18254 1 130 . 1 1 81 81 ILE N N 15 132.124 0.3 . 1 . . . . 81 ILE N . 18254 1 131 . 1 1 82 82 ALA H H 1 7.080 0.02 . 1 . . . . 82 ALA H . 18254 1 132 . 1 1 82 82 ALA N N 15 116.442 0.3 . 1 . . . . 82 ALA N . 18254 1 133 . 1 1 83 83 HIS H H 1 8.524 0.02 . 1 . . . . 83 HIS H . 18254 1 134 . 1 1 83 83 HIS N N 15 113.563 0.3 . 1 . . . . 83 HIS N . 18254 1 135 . 1 1 84 84 THR H H 1 8.609 0.02 . 1 . . . . 84 THR H . 18254 1 136 . 1 1 84 84 THR N N 15 109.659 0.3 . 1 . . . . 84 THR N . 18254 1 137 . 1 1 85 85 LYS H H 1 9.190 0.02 . 1 . . . . 85 LYS H . 18254 1 138 . 1 1 85 85 LYS N N 15 121.136 0.3 . 1 . . . . 85 LYS N . 18254 1 139 . 1 1 86 86 LEU H H 1 7.857 0.02 . 1 . . . . 86 LEU H . 18254 1 140 . 1 1 86 86 LEU N N 15 120.996 0.3 . 1 . . . . 86 LEU N . 18254 1 141 . 1 1 87 87 ILE H H 1 9.458 0.02 . 1 . . . . 87 ILE H . 18254 1 142 . 1 1 87 87 ILE N N 15 121.306 0.3 . 1 . . . . 87 ILE N . 18254 1 143 . 1 1 92 92 LYS H H 1 8.190 0.02 . 1 . . . . 92 LYS H . 18254 1 144 . 1 1 92 92 LYS N N 15 116.691 0.3 . 1 . . . . 92 LYS N . 18254 1 145 . 1 1 93 93 ASP H H 1 8.966 0.02 . 1 . . . . 93 ASP H . 18254 1 146 . 1 1 93 93 ASP N N 15 117.631 0.3 . 1 . . . . 93 ASP N . 18254 1 147 . 1 1 94 94 SER H H 1 7.920 0.02 . 1 . . . . 94 SER H . 18254 1 148 . 1 1 94 94 SER N N 15 116.249 0.3 . 1 . . . . 94 SER N . 18254 1 149 . 1 1 95 95 VAL H H 1 8.587 0.02 . 1 . . . . 95 VAL H . 18254 1 150 . 1 1 95 95 VAL N N 15 121.952 0.3 . 1 . . . . 95 VAL N . 18254 1 151 . 1 1 96 96 THR H H 1 8.414 0.02 . 1 . . . . 96 THR H . 18254 1 152 . 1 1 96 96 THR N N 15 124.787 0.3 . 1 . . . . 96 THR N . 18254 1 153 . 1 1 97 97 PHE H H 1 8.724 0.02 . 1 . . . . 97 PHE H . 18254 1 154 . 1 1 97 97 PHE N N 15 122.761 0.3 . 1 . . . . 97 PHE N . 18254 1 155 . 1 1 98 98 ASP H H 1 8.558 0.02 . 1 . . . . 98 ASP H . 18254 1 156 . 1 1 98 98 ASP N N 15 120.462 0.3 . 1 . . . . 98 ASP N . 18254 1 157 . 1 1 99 99 VAL H H 1 7.790 0.02 . 1 . . . . 99 VAL H . 18254 1 158 . 1 1 99 99 VAL N N 15 127.415 0.3 . 1 . . . . 99 VAL N . 18254 1 159 . 1 1 100 100 SER H H 1 8.521 0.02 . 1 . . . . 100 SER H . 18254 1 160 . 1 1 100 100 SER N N 15 115.348 0.3 . 1 . . . . 100 SER N . 18254 1 161 . 1 1 101 101 LYS H H 1 7.420 0.02 . 1 . . . . 101 LYS H . 18254 1 162 . 1 1 101 101 LYS N N 15 119.803 0.3 . 1 . . . . 101 LYS N . 18254 1 163 . 1 1 102 102 LEU H H 1 7.883 0.02 . 1 . . . . 102 LEU H . 18254 1 164 . 1 1 102 102 LEU N N 15 118.090 0.3 . 1 . . . . 102 LEU N . 18254 1 165 . 1 1 103 103 LYS H H 1 8.679 0.02 . 1 . . . . 103 LYS H . 18254 1 166 . 1 1 103 103 LYS N N 15 120.358 0.3 . 1 . . . . 103 LYS N . 18254 1 167 . 1 1 104 104 GLU H H 1 8.863 0.02 . 1 . . . . 104 GLU H . 18254 1 168 . 1 1 104 104 GLU N N 15 124.944 0.3 . 1 . . . . 104 GLU N . 18254 1 169 . 1 1 105 105 GLY H H 1 8.942 0.02 . 1 . . . . 105 GLY H . 18254 1 170 . 1 1 105 105 GLY N N 15 112.805 0.3 . 1 . . . . 105 GLY N . 18254 1 171 . 1 1 106 106 GLU H H 1 7.091 0.02 . 1 . . . . 106 GLU H . 18254 1 172 . 1 1 106 106 GLU N N 15 120.448 0.3 . 1 . . . . 106 GLU N . 18254 1 173 . 1 1 107 107 GLN H H 1 9.285 0.02 . 1 . . . . 107 GLN H . 18254 1 174 . 1 1 107 107 GLN N N 15 124.826 0.3 . 1 . . . . 107 GLN N . 18254 1 175 . 1 1 108 108 TYR H H 1 8.468 0.02 . 1 . . . . 108 TYR H . 18254 1 176 . 1 1 108 108 TYR N N 15 123.330 0.3 . 1 . . . . 108 TYR N . 18254 1 177 . 1 1 109 109 MET H H 1 8.972 0.02 . 1 . . . . 109 MET H . 18254 1 178 . 1 1 109 109 MET N N 15 120.262 0.3 . 1 . . . . 109 MET N . 18254 1 179 . 1 1 110 110 PHE H H 1 8.432 0.02 . 1 . . . . 110 PHE H . 18254 1 180 . 1 1 110 110 PHE N N 15 116.659 0.3 . 1 . . . . 110 PHE N . 18254 1 181 . 1 1 111 111 PHE H H 1 7.996 0.02 . 1 . . . . 111 PHE H . 18254 1 182 . 1 1 111 111 PHE N N 15 114.350 0.3 . 1 . . . . 111 PHE N . 18254 1 183 . 1 1 112 112 CYS H H 1 7.451 0.02 . 1 . . . . 112 CYS H . 18254 1 184 . 1 1 112 112 CYS N N 15 118.086 0.3 . 1 . . . . 112 CYS N . 18254 1 185 . 1 1 113 113 THR H H 1 9.730 0.02 . 1 . . . . 113 THR H . 18254 1 186 . 1 1 113 113 THR N N 15 116.172 0.3 . 1 . . . . 113 THR N . 18254 1 187 . 1 1 114 114 PHE H H 1 7.741 0.02 . 1 . . . . 114 PHE H . 18254 1 188 . 1 1 114 114 PHE N N 15 125.771 0.3 . 1 . . . . 114 PHE N . 18254 1 189 . 1 1 116 116 GLY H H 1 8.316 0.02 . 1 . . . . 116 GLY H . 18254 1 190 . 1 1 116 116 GLY N N 15 111.478 0.3 . 1 . . . . 116 GLY N . 18254 1 191 . 1 1 117 117 HIS H H 1 8.720 0.02 . 1 . . . . 117 HIS H . 18254 1 192 . 1 1 117 117 HIS N N 15 118.524 0.3 . 1 . . . . 117 HIS N . 18254 1 193 . 1 1 118 118 SER H H 1 8.224 0.02 . 1 . . . . 118 SER H . 18254 1 194 . 1 1 118 118 SER N N 15 117.247 0.3 . 1 . . . . 118 SER N . 18254 1 195 . 1 1 119 119 ALA H H 1 7.534 0.02 . 1 . . . . 119 ALA H . 18254 1 196 . 1 1 119 119 ALA N N 15 120.387 0.3 . 1 . . . . 119 ALA N . 18254 1 197 . 1 1 120 120 LEU H H 1 7.092 0.02 . 1 . . . . 120 LEU H . 18254 1 198 . 1 1 120 120 LEU N N 15 114.652 0.3 . 1 . . . . 120 LEU N . 18254 1 199 . 1 1 121 121 MET H H 1 8.078 0.02 . 1 . . . . 121 MET H . 18254 1 200 . 1 1 121 121 MET N N 15 121.430 0.3 . 1 . . . . 121 MET N . 18254 1 201 . 1 1 122 122 LYS H H 1 7.158 0.02 . 1 . . . . 122 LYS H . 18254 1 202 . 1 1 122 122 LYS N N 15 115.685 0.3 . 1 . . . . 122 LYS N . 18254 1 203 . 1 1 123 123 GLY H H 1 8.251 0.02 . 1 . . . . 123 GLY H . 18254 1 204 . 1 1 123 123 GLY N N 15 110.069 0.3 . 1 . . . . 123 GLY N . 18254 1 205 . 1 1 124 124 THR H H 1 7.791 0.02 . 1 . . . . 124 THR H . 18254 1 206 . 1 1 124 124 THR N N 15 109.207 0.3 . 1 . . . . 124 THR N . 18254 1 207 . 1 1 125 125 LEU H H 1 7.929 0.02 . 1 . . . . 125 LEU H . 18254 1 208 . 1 1 125 125 LEU N N 15 124.625 0.3 . 1 . . . . 125 LEU N . 18254 1 209 . 1 1 126 126 THR H H 1 8.335 0.02 . 1 . . . . 126 THR H . 18254 1 210 . 1 1 126 126 THR N N 15 120.419 0.3 . 1 . . . . 126 THR N . 18254 1 211 . 1 1 127 127 LEU H H 1 8.712 0.02 . 1 . . . . 127 LEU H . 18254 1 212 . 1 1 127 127 LEU N N 15 127.412 0.3 . 1 . . . . 127 LEU N . 18254 1 213 . 1 1 128 128 LYS H H 1 8.494 0.02 . 1 . . . . 128 LYS H . 18254 1 214 . 1 1 128 128 LYS N N 15 130.516 0.3 . 1 . . . . 128 LYS N . 18254 1 stop_ save_