data_16245 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16245 _Entry.Title ; Assignment of the 1H and 15N Resonances of Escherichia coli IscU. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-04-07 _Entry.Accession_date 2009-04-07 _Entry.Last_release_date 2009-04-13 _Entry.Original_release_date 2009-04-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Chiara Pastore . . . 16245 2 Filippo Prischi . . . 16245 3 Yunghan Au . . . 16245 4 Margie Nair . . . 16245 5 Annalisa Pastore . . . 16245 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'MRC Biomedical NMR Centre' . 16245 1 . 'The National Institute for Medical Research' . 16245 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16245 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 98 16245 '1H chemical shifts' 98 16245 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 . . 2009-04-13 2009-04-07 original author . 16245 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16245 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15153099 _Citation.Full_citation . _Citation.Title 'Bacterial IscU is a well folded and functional single domain protein.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 271 _Citation.Journal_issue 11 _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 2093 _Citation.Page_last 2100 _Citation.Year 2004 _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 Salvatore Adinolfi . . . 16245 1 2 Francesca Rizzo . . . 16245 1 3 Laura Masino . . . 16245 1 4 Margie Nair . . . 16245 1 5 Stephen Martin . R. . 16245 1 6 Annalisa Pastore . . . 16245 1 7 'Piero Andrea' Temussi . . . 16245 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Friedreich ataxia' 16245 1 'iron sulfur cluster' 16245 1 IscU 16245 1 NMR 16245 1 'thermal stability' 16245 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16245 _Assembly.ID 1 _Assembly.Name 'IscU monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 13975 _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 IscU 1 $IscU A . yes native no no . . . 16245 1 2 ZN 2 $ZN A . no native no no . . . 16245 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IscU _Entity.Sf_category entity _Entity.Sf_framecode IscU _Entity.Entry_ID 16245 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name IscU _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 ; GAMAYSEKVIDHYENPRNVG SFDNNDENVGSGMVGAPACG DVMKLQIKVNDEGIIEDARF KTYGCGSAIASSSLVTEWVK GKSLDEAQAIKNTDIAEELE LPPVKIHCSILAEDAIKAAI ADYKSKREAK ; _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 130 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13975 _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 15967 . IscU(D39A) . . . . . 98.46 128 99.22 99.22 8.16e-86 . . . . 16245 1 2 no BMRB 16603 . IscU . . . . . 98.46 128 99.22 99.22 8.16e-86 . . . . 16245 1 3 no BMRB 17282 . IscU . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 4 no BMRB 17836 . IscU . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 5 no BMRB 17837 . IscU . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 6 no BMRB 17844 . IscU . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 7 no BMRB 18359 . IscU(D39V) . . . . . 98.46 128 99.22 99.22 1.12e-85 . . . . 16245 1 8 no BMRB 18360 . IscU(E111A) . . . . . 98.46 128 99.22 99.22 4.57e-86 . . . . 16245 1 9 no BMRB 18361 . IscU(N90A) . . . . . 98.46 128 99.22 99.22 7.39e-86 . . . . 16245 1 10 no BMRB 18362 . IscU(S107A) . . . . . 98.46 128 99.22 100.00 1.87e-86 . . . . 16245 1 11 no BMRB 18381 . IscU . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 12 no BMRB 18750 . IscU . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 13 no BMRB 18754 . IscU . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 14 no PDB 2KQK . "Solution Structure Of Apo-Iscu(D39a)" . . . . . 98.46 128 99.22 99.22 8.16e-86 . . . . 16245 1 15 no PDB 2L4X . "Solution Structure Of Apo-Iscu(Wt)" . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 16 no PDB 3LVL . "Crystal Structure Of E.Coli Iscs-Iscu Complex" . . . . . 97.69 129 100.00 100.00 4.99e-86 . . . . 16245 1 17 no DBJ BAA16423 . "scaffold protein [Escherichia coli str. K12 substr. W3110]" . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 18 no DBJ BAB36818 . "NifU-like protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 19 no DBJ BAG78339 . "conserved hypothetical protein [Escherichia coli SE11]" . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 20 no DBJ BAH64655 . "hypothetical protein KP1_4113 [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" . . . . . 98.46 128 97.66 100.00 6.15e-85 . . . . 16245 1 21 no DBJ BAI26774 . "scaffold protein IscU [Escherichia coli O26:H11 str. 11368]" . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 22 no EMBL CAD02745 . "NifU-like protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 98.46 128 98.44 100.00 9.20e-86 . . . . 16245 1 23 no EMBL CAP76981 . "NifU-like protein [Escherichia coli LF82]" . . . . . 98.46 128 99.22 99.22 3.33e-86 . . . . 16245 1 24 no EMBL CAQ32902 . "scaffold protein involved in iron-sulfur cluster assembly [Escherichia coli BL21(DE3)]" . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 25 no EMBL CAQ88187 . "scaffold protein [Escherichia fergusonii ATCC 35469]" . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 26 no EMBL CAQ99420 . "scaffold protein [Escherichia coli IAI1]" . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 27 no GB AAC75582 . "iron-sulfur cluster assembly scaffold protein [Escherichia coli str. K-12 substr. MG1655]" . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 28 no GB AAG57643 . "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 29 no GB AAL21436 . "NifU homolog [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 98.46 128 98.44 100.00 9.20e-86 . . . . 16245 1 30 no GB AAN44075 . "conserved hypothetical protein [Shigella flexneri 2a str. 301]" . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 31 no GB AAN81505 . "NifU-like protein [Escherichia coli CFT073]" . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 32 no PIR AE0824 . "NifU-like protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" . . . . . 98.46 128 98.44 100.00 9.20e-86 . . . . 16245 1 33 no REF NP_311422 . "scaffold protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 34 no REF NP_417024 . "iron-sulfur cluster assembly scaffold protein [Escherichia coli str. K-12 substr. MG1655]" . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 35 no REF NP_457073 . "NifU-like protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 98.46 128 98.44 100.00 9.20e-86 . . . . 16245 1 36 no REF NP_461477 . "iron-sulfur cluster assembly scaffold protein [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 98.46 128 98.44 100.00 9.20e-86 . . . . 16245 1 37 no REF NP_708368 . "scaffold protein [Shigella flexneri 2a str. 301]" . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 38 no SP P0ACD4 . "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 39 no SP P0ACD5 . "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 40 no SP P0ACD6 . "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 41 no SP P0ACD7 . "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" . . . . . 98.46 128 100.00 100.00 5.44e-87 . . . . 16245 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'scaffold for Iron-sulfur cluster assembly' 16245 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 . GLY . 16245 1 2 . ALA . 16245 1 3 . MET . 16245 1 4 . ALA . 16245 1 5 . TYR . 16245 1 6 . SER . 16245 1 7 . GLU . 16245 1 8 . LYS . 16245 1 9 . VAL . 16245 1 10 . ILE . 16245 1 11 . ASP . 16245 1 12 . HIS . 16245 1 13 . TYR . 16245 1 14 . GLU . 16245 1 15 . ASN . 16245 1 16 . PRO . 16245 1 17 . ARG . 16245 1 18 . ASN . 16245 1 19 . VAL . 16245 1 20 . GLY . 16245 1 21 . SER . 16245 1 22 . PHE . 16245 1 23 . ASP . 16245 1 24 . ASN . 16245 1 25 . ASN . 16245 1 26 . ASP . 16245 1 27 . GLU . 16245 1 28 . ASN . 16245 1 29 . VAL . 16245 1 30 . GLY . 16245 1 31 . SER . 16245 1 32 . GLY . 16245 1 33 . MET . 16245 1 34 . VAL . 16245 1 35 . GLY . 16245 1 36 . ALA . 16245 1 37 . PRO . 16245 1 38 . ALA . 16245 1 39 . CYS . 16245 1 40 . GLY . 16245 1 41 . ASP . 16245 1 42 . VAL . 16245 1 43 . MET . 16245 1 44 . LYS . 16245 1 45 . LEU . 16245 1 46 . GLN . 16245 1 47 . ILE . 16245 1 48 . LYS . 16245 1 49 . VAL . 16245 1 50 . ASN . 16245 1 51 . ASP . 16245 1 52 . GLU . 16245 1 53 . GLY . 16245 1 54 . ILE . 16245 1 55 . ILE . 16245 1 56 . GLU . 16245 1 57 . ASP . 16245 1 58 . ALA . 16245 1 59 . ARG . 16245 1 60 . PHE . 16245 1 61 . LYS . 16245 1 62 . THR . 16245 1 63 . TYR . 16245 1 64 . GLY . 16245 1 65 . CYS . 16245 1 66 . GLY . 16245 1 67 . SER . 16245 1 68 . ALA . 16245 1 69 . ILE . 16245 1 70 . ALA . 16245 1 71 . SER . 16245 1 72 . SER . 16245 1 73 . SER . 16245 1 74 . LEU . 16245 1 75 . VAL . 16245 1 76 . THR . 16245 1 77 . GLU . 16245 1 78 . TRP . 16245 1 79 . VAL . 16245 1 80 . LYS . 16245 1 81 . GLY . 16245 1 82 . LYS . 16245 1 83 . SER . 16245 1 84 . LEU . 16245 1 85 . ASP . 16245 1 86 . GLU . 16245 1 87 . ALA . 16245 1 88 . GLN . 16245 1 89 . ALA . 16245 1 90 . ILE . 16245 1 91 . LYS . 16245 1 92 . ASN . 16245 1 93 . THR . 16245 1 94 . ASP . 16245 1 95 . ILE . 16245 1 96 . ALA . 16245 1 97 . GLU . 16245 1 98 . GLU . 16245 1 99 . LEU . 16245 1 100 . GLU . 16245 1 101 . LEU . 16245 1 102 . PRO . 16245 1 103 . PRO . 16245 1 104 . VAL . 16245 1 105 . LYS . 16245 1 106 . ILE . 16245 1 107 . HIS . 16245 1 108 . CYS . 16245 1 109 . SER . 16245 1 110 . ILE . 16245 1 111 . LEU . 16245 1 112 . ALA . 16245 1 113 . GLU . 16245 1 114 . ASP . 16245 1 115 . ALA . 16245 1 116 . ILE . 16245 1 117 . LYS . 16245 1 118 . ALA . 16245 1 119 . ALA . 16245 1 120 . ILE . 16245 1 121 . ALA . 16245 1 122 . ASP . 16245 1 123 . TYR . 16245 1 124 . LYS . 16245 1 125 . SER . 16245 1 126 . LYS . 16245 1 127 . ARG . 16245 1 128 . GLU . 16245 1 129 . ALA . 16245 1 130 . LYS . 16245 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 . GLY 1 1 16245 1 . ALA 2 2 16245 1 . MET 3 3 16245 1 . ALA 4 4 16245 1 . TYR 5 5 16245 1 . SER 6 6 16245 1 . GLU 7 7 16245 1 . LYS 8 8 16245 1 . VAL 9 9 16245 1 . ILE 10 10 16245 1 . ASP 11 11 16245 1 . HIS 12 12 16245 1 . TYR 13 13 16245 1 . GLU 14 14 16245 1 . ASN 15 15 16245 1 . PRO 16 16 16245 1 . ARG 17 17 16245 1 . ASN 18 18 16245 1 . VAL 19 19 16245 1 . GLY 20 20 16245 1 . SER 21 21 16245 1 . PHE 22 22 16245 1 . ASP 23 23 16245 1 . ASN 24 24 16245 1 . ASN 25 25 16245 1 . ASP 26 26 16245 1 . GLU 27 27 16245 1 . ASN 28 28 16245 1 . VAL 29 29 16245 1 . GLY 30 30 16245 1 . SER 31 31 16245 1 . GLY 32 32 16245 1 . MET 33 33 16245 1 . VAL 34 34 16245 1 . GLY 35 35 16245 1 . ALA 36 36 16245 1 . PRO 37 37 16245 1 . ALA 38 38 16245 1 . CYS 39 39 16245 1 . GLY 40 40 16245 1 . ASP 41 41 16245 1 . VAL 42 42 16245 1 . MET 43 43 16245 1 . LYS 44 44 16245 1 . LEU 45 45 16245 1 . GLN 46 46 16245 1 . ILE 47 47 16245 1 . LYS 48 48 16245 1 . VAL 49 49 16245 1 . ASN 50 50 16245 1 . ASP 51 51 16245 1 . GLU 52 52 16245 1 . GLY 53 53 16245 1 . ILE 54 54 16245 1 . ILE 55 55 16245 1 . GLU 56 56 16245 1 . ASP 57 57 16245 1 . ALA 58 58 16245 1 . ARG 59 59 16245 1 . PHE 60 60 16245 1 . LYS 61 61 16245 1 . THR 62 62 16245 1 . TYR 63 63 16245 1 . GLY 64 64 16245 1 . CYS 65 65 16245 1 . GLY 66 66 16245 1 . SER 67 67 16245 1 . ALA 68 68 16245 1 . ILE 69 69 16245 1 . ALA 70 70 16245 1 . SER 71 71 16245 1 . SER 72 72 16245 1 . SER 73 73 16245 1 . LEU 74 74 16245 1 . VAL 75 75 16245 1 . THR 76 76 16245 1 . GLU 77 77 16245 1 . TRP 78 78 16245 1 . VAL 79 79 16245 1 . LYS 80 80 16245 1 . GLY 81 81 16245 1 . LYS 82 82 16245 1 . SER 83 83 16245 1 . LEU 84 84 16245 1 . ASP 85 85 16245 1 . GLU 86 86 16245 1 . ALA 87 87 16245 1 . GLN 88 88 16245 1 . ALA 89 89 16245 1 . ILE 90 90 16245 1 . LYS 91 91 16245 1 . ASN 92 92 16245 1 . THR 93 93 16245 1 . ASP 94 94 16245 1 . ILE 95 95 16245 1 . ALA 96 96 16245 1 . GLU 97 97 16245 1 . GLU 98 98 16245 1 . LEU 99 99 16245 1 . GLU 100 100 16245 1 . LEU 101 101 16245 1 . PRO 102 102 16245 1 . PRO 103 103 16245 1 . VAL 104 104 16245 1 . LYS 105 105 16245 1 . ILE 106 106 16245 1 . HIS 107 107 16245 1 . CYS 108 108 16245 1 . SER 109 109 16245 1 . ILE 110 110 16245 1 . LEU 111 111 16245 1 . ALA 112 112 16245 1 . GLU 113 113 16245 1 . ASP 114 114 16245 1 . ALA 115 115 16245 1 . ILE 116 116 16245 1 . LYS 117 117 16245 1 . ALA 118 118 16245 1 . ALA 119 119 16245 1 . ILE 120 120 16245 1 . ALA 121 121 16245 1 . ASP 122 122 16245 1 . TYR 123 123 16245 1 . LYS 124 124 16245 1 . SER 125 125 16245 1 . LYS 126 126 16245 1 . ARG 127 127 16245 1 . GLU 128 128 16245 1 . ALA 129 129 16245 1 . LYS 130 130 16245 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 16245 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . 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 . ZN . 16245 2 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 16245 _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 $IscU . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 16245 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 16245 _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 $IscU . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'Escherichia coli' . . . . . . . . . . . . . . . petm30 . . . . . . 16245 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 16245 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-15 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Nov 18 21:04:59 2008 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/Zn/q+2 InChI InChI 1.02b 16245 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 16245 ZN [Zn++] SMILES CACTVS 3.341 16245 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 16245 ZN [Zn+2] SMILES ACDLabs 10.04 16245 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 16245 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16245 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 16245 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16245 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 16245 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16245 _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 IscU '[U-95% 15N]' . . 1 $IscU . . 0.43 . . mM . . . . 16245 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 16245 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16245 1 4 beta-mercaptoethanol 'natural abundance' . . . . . . 20 . . mM . . . . 16245 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16245 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16245 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16245 _Sample.ID 2 _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 IscU '[U-95% 13C; U-90% 15N]' . . 1 $IscU . . 0.43 . . mM . . . . 16245 2 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 16245 2 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16245 2 4 beta-mercaptoethanol 'natural abundance' . . . . . . 20 . . mM . . . . 16245 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16245 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16245 2 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 16245 _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 8 . pH 16245 1 pressure 1 . atm 16245 1 temperature 298 . K 16245 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 16245 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 16245 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16245 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16245 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16245 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16245 2 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 16245 _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 16245 _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 1 602 Bruker Avance . 600 . . . 16245 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 16245 _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 . . . . . . . . . . . . . . . . 16245 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16245 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16245 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16245 1 5 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16245 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 16245 _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 4.725 internal direct 1.000000000 . . . . . . . . . 16245 1 N 15 water protons . . . . ppm 0.0 internal indirect 0.101329118 . . . . . . . . . 16245 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 16245 _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' . . . 16245 1 2 '3D 1H-15N NOESY' . . . 16245 1 3 '3D 1H-15N TOCSY' . . . 16245 1 4 '3D CBCA(CO)NH' . . . 16245 1 5 '3D HNCACB' . . . 16245 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 17 17 ARG H H 1 7.700 0.01 . 1 . . . . 17 ARG HN . 16245 1 2 . 1 1 17 17 ARG N N 15 118.355 0.05 . 1 . . . . 17 ARG N . 16245 1 3 . 1 1 18 18 ASN H H 1 8.639 0.01 . 1 . . . . 18 ASN HN . 16245 1 4 . 1 1 18 18 ASN N N 15 115.386 0.05 . 1 . . . . 18 ASN N . 16245 1 5 . 1 1 19 19 VAL H H 1 8.036 0.01 . 1 . . . . 19 VAL HN . 16245 1 6 . 1 1 19 19 VAL N N 15 112.105 0.05 . 1 . . . . 19 VAL N . 16245 1 7 . 1 1 20 20 GLY H H 1 8.835 0.01 . 1 . . . . 20 GLY HN . 16245 1 8 . 1 1 20 20 GLY N N 15 120.387 0.05 . 1 . . . . 20 GLY N . 16245 1 9 . 1 1 24 24 ASN H H 1 7.543 0.01 . 1 . . . . 24 ASN HN . 16245 1 10 . 1 1 24 24 ASN N N 15 122.262 0.05 . 1 . . . . 24 ASN N . 16245 1 11 . 1 1 25 25 ASN H H 1 9.046 0.01 . 1 . . . . 25 ASN HN . 16245 1 12 . 1 1 25 25 ASN N N 15 125.074 0.05 . 1 . . . . 25 ASN N . 16245 1 13 . 1 1 26 26 ASP H H 1 8.764 0.01 . 1 . . . . 26 ASP HN . 16245 1 14 . 1 1 26 26 ASP N N 15 116.011 0.05 . 1 . . . . 26 ASP N . 16245 1 15 . 1 1 27 27 GLU H H 1 7.387 0.01 . 1 . . . . 27 GLU HN . 16245 1 16 . 1 1 27 27 GLU N N 15 118.980 0.05 . 1 . . . . 27 GLU N . 16245 1 17 . 1 1 28 28 ASN H H 1 8.850 0.01 . 1 . . . . 28 ASN HN . 16245 1 18 . 1 1 28 28 ASN N N 15 112.574 0.05 . 1 . . . . 28 ASN N . 16245 1 19 . 1 1 29 29 VAL H H 1 10.462 0.01 . 1 . . . . 29 VAL HN . 16245 1 20 . 1 1 29 29 VAL N N 15 121.012 0.05 . 1 . . . . 29 VAL N . 16245 1 21 . 1 1 30 30 GLY H H 1 9.547 0.01 . 1 . . . . 30 GLY HN . 16245 1 22 . 1 1 30 30 GLY N N 15 112.418 0.05 . 1 . . . . 30 GLY N . 16245 1 23 . 1 1 31 31 SER H H 1 8.702 0.01 . 1 . . . . 31 SER HN . 16245 1 24 . 1 1 31 31 SER N N 15 125.387 0.05 . 1 . . . . 31 SER N . 16245 1 25 . 1 1 32 32 GLY H H 1 8.921 0.01 . 1 . . . . 32 GLY HN . 16245 1 26 . 1 1 32 32 GLY N N 15 119.762 0.05 . 1 . . . . 32 GLY N . 16245 1 27 . 1 1 33 33 MET H H 1 8.483 0.01 . 1 . . . . 33 MET HN . 16245 1 28 . 1 1 33 33 MET N N 15 107.574 0.05 . 1 . . . . 33 MET N . 16245 1 29 . 1 1 34 34 VAL H H 1 8.263 0.01 . 1 . . . . 34 VAL HN . 16245 1 30 . 1 1 34 34 VAL N N 15 121.480 0.05 . 1 . . . . 34 VAL N . 16245 1 31 . 1 1 38 38 ALA H H 1 8.357 0.01 . 1 . . . . 38 ALA HN . 16245 1 32 . 1 1 38 38 ALA N N 15 104.293 0.05 . 1 . . . . 38 ALA N . 16245 1 33 . 1 1 39 39 CYS H H 1 6.761 0.01 . 1 . . . . 39 CYS HN . 16245 1 34 . 1 1 39 39 CYS N N 15 118.043 0.05 . 1 . . . . 39 CYS N . 16245 1 35 . 1 1 40 40 GLY H H 1 9.210 0.01 . 1 . . . . 40 GLY HN . 16245 1 36 . 1 1 40 40 GLY N N 15 123.355 0.05 . 1 . . . . 40 GLY N . 16245 1 37 . 1 1 41 41 ASP H H 1 9.171 0.01 . 1 . . . . 41 ASP HN . 16245 1 38 . 1 1 41 41 ASP N N 15 128.512 0.05 . 1 . . . . 41 ASP N . 16245 1 39 . 1 1 42 42 VAL H H 1 8.561 0.01 . 1 . . . . 42 VAL HN . 16245 1 40 . 1 1 42 42 VAL N N 15 127.730 0.05 . 1 . . . . 42 VAL N . 16245 1 41 . 1 1 43 43 MET H H 1 8.968 0.01 . 1 . . . . 43 MET HN . 16245 1 42 . 1 1 43 43 MET N N 15 126.363 0.05 . 1 . . . . 43 MET N . 16245 1 43 . 1 1 44 44 LYS H H 1 9.406 0.01 . 1 . . . . 44 LYS HN . 16245 1 44 . 1 1 44 44 LYS N N 15 122.105 0.05 . 1 . . . . 44 LYS N . 16245 1 45 . 1 1 45 45 LEU H H 1 9.257 0.01 . 1 . . . . 45 LEU HN . 16245 1 46 . 1 1 45 45 LEU N N 15 113.511 0.05 . 1 . . . . 45 LEU N . 16245 1 47 . 1 1 46 46 GLN H H 1 8.274 0.01 . 1 . . . . 46 GLN HN . 16245 1 48 . 1 1 46 46 GLN N N 15 123.726 0.05 . 1 . . . . 46 GLN N . 16245 1 49 . 1 1 47 47 ILE H H 1 8.561 0.01 . 1 . . . . 47 ILE HN . 16245 1 50 . 1 1 47 47 ILE N N 15 128.512 0.05 . 1 . . . . 47 ILE N . 16245 1 51 . 1 1 48 48 LYS H H 1 8.945 0.01 . 1 . . . . 48 LYS HN . 16245 1 52 . 1 1 48 48 LYS N N 15 126.472 0.05 . 1 . . . . 48 LYS N . 16245 1 53 . 1 1 50 50 ASN H H 1 7.833 0.01 . 1 . . . . 50 ASN HN . 16245 1 54 . 1 1 50 50 ASN N N 15 117.886 0.05 . 1 . . . . 50 ASN N . 16245 1 55 . 1 1 51 51 ASP H H 1 8.091 0.01 . 1 . . . . 51 ASP HN . 16245 1 56 . 1 1 51 51 ASP N N 15 107.886 0.05 . 1 . . . . 51 ASP N . 16245 1 57 . 1 1 52 52 GLU H H 1 7.543 0.01 . 1 . . . . 52 GLU HN . 16245 1 58 . 1 1 52 52 GLU N N 15 119.918 0.05 . 1 . . . . 52 GLU N . 16245 1 59 . 1 1 53 53 GLY H H 1 8.741 0.01 . 1 . . . . 53 GLY HN . 16245 1 60 . 1 1 53 53 GLY N N 15 127.105 0.05 . 1 . . . . 53 GLY N . 16245 1 61 . 1 1 54 54 ILE H H 1 8.944 0.01 . 1 . . . . 54 ILE HN . 16245 1 62 . 1 1 54 54 ILE N N 15 130.387 0.05 . 1 . . . . 54 ILE N . 16245 1 63 . 1 1 55 55 ILE H H 1 8.021 0.01 . 1 . . . . 55 ILE HN . 16245 1 64 . 1 1 55 55 ILE N N 15 115.855 0.05 . 1 . . . . 55 ILE N . 16245 1 65 . 1 1 56 56 GLU H H 1 8.968 0.01 . 1 . . . . 56 GLU HN . 16245 1 66 . 1 1 56 56 GLU N N 15 123.824 0.05 . 1 . . . . 56 GLU N . 16245 1 67 . 1 1 57 57 ASP H H 1 8.882 0.01 . 1 . . . . 57 ASP HN . 16245 1 68 . 1 1 57 57 ASP N N 15 117.886 0.05 . 1 . . . . 57 ASP N . 16245 1 69 . 1 1 58 58 ALA H H 1 8.522 0.01 . 1 . . . . 58 ALA HN . 16245 1 70 . 1 1 58 58 ALA N N 15 117.261 0.05 . 1 . . . . 58 ALA N . 16245 1 71 . 1 1 59 59 ARG H H 1 8.709 0.01 . 1 . . . . 59 ARG HN . 16245 1 72 . 1 1 59 59 ARG N N 15 119.449 0.05 . 1 . . . . 59 ARG N . 16245 1 73 . 1 1 60 60 PHE H H 1 8.318 0.01 . 1 . . . . 60 PHE HN . 16245 1 74 . 1 1 60 60 PHE N N 15 123.980 0.05 . 1 . . . . 60 PHE N . 16245 1 75 . 1 1 61 61 LYS H H 1 8.938 0.01 . 1 . . . . 61 LYS HN . 16245 1 76 . 1 1 61 61 LYS N N 15 126.805 0.05 . 1 . . . . 61 LYS N . 16245 1 77 . 1 1 62 62 THR H H 1 8.185 0.01 . 1 . . . . 62 THR HN . 16245 1 78 . 1 1 62 62 THR N N 15 111.168 0.05 . 1 . . . . 62 THR N . 16245 1 79 . 1 1 63 63 TYR H H 1 9.328 0.01 . 1 . . . . 63 TYR HN . 16245 1 80 . 1 1 63 63 TYR N N 15 122.418 0.05 . 1 . . . . 63 TYR N . 16245 1 81 . 1 1 66 66 GLY H H 1 8.459 0.01 . 1 . . . . 66 GLY HN . 16245 1 82 . 1 1 66 66 GLY N N 15 132.262 0.05 . 1 . . . . 66 GLY N . 16245 1 83 . 1 1 67 67 SER H H 1 7.614 0.01 . 1 . . . . 67 SER HN . 16245 1 84 . 1 1 67 67 SER N N 15 122.887 0.05 . 1 . . . . 67 SER N . 16245 1 85 . 1 1 68 68 ALA H H 1 8.177 0.01 . 1 . . . . 68 ALA HN . 16245 1 86 . 1 1 68 68 ALA N N 15 120.699 0.05 . 1 . . . . 68 ALA N . 16245 1 87 . 1 1 69 69 ILE H H 1 7.653 0.01 . 1 . . . . 69 ILE HN . 16245 1 88 . 1 1 69 69 ILE N N 15 111.793 0.05 . 1 . . . . 69 ILE N . 16245 1 89 . 1 1 70 70 ALA H H 1 7.129 0.01 . 1 . . . . 70 ALA HN . 16245 1 90 . 1 1 70 70 ALA N N 15 116.324 0.05 . 1 . . . . 70 ALA N . 16245 1 91 . 1 1 71 71 SER H H 1 7.340 0.01 . 1 . . . . 71 SER HN . 16245 1 92 . 1 1 71 71 SER N N 15 117.261 0.05 . 1 . . . . 71 SER N . 16245 1 93 . 1 1 72 72 SER H H 1 7.629 0.01 . 1 . . . . 72 SER HN . 16245 1 94 . 1 1 72 72 SER N N 15 117.730 0.05 . 1 . . . . 72 SER N . 16245 1 95 . 1 1 73 73 SER H H 1 7.755 0.01 . 1 . . . . 73 SER HN . 16245 1 96 . 1 1 73 73 SER N N 15 113.043 0.05 . 1 . . . . 73 SER N . 16245 1 97 . 1 1 74 74 LEU H H 1 7.739 0.01 . 1 . . . . 74 LEU HN . 16245 1 98 . 1 1 74 74 LEU N N 15 110.230 0.05 . 1 . . . . 74 LEU N . 16245 1 99 . 1 1 75 75 VAL H H 1 7.191 0.01 . 1 . . . . 75 VAL HN . 16245 1 100 . 1 1 75 75 VAL N N 15 117.261 0.05 . 1 . . . . 75 VAL N . 16245 1 101 . 1 1 76 76 THR H H 1 8.592 0.01 . 1 . . . . 76 THR HN . 16245 1 102 . 1 1 76 76 THR N N 15 120.074 0.05 . 1 . . . . 76 THR N . 16245 1 103 . 1 1 77 77 GLU H H 1 8.154 0.01 . 1 . . . . 77 GLU HN . 16245 1 104 . 1 1 77 77 GLU N N 15 108.043 0.05 . 1 . . . . 77 GLU N . 16245 1 105 . 1 1 78 78 TRP H H 1 6.698 0.01 . 1 . . . . 78 TRP HN . 16245 1 106 . 1 1 78 78 TRP HE1 H 1 10.314 0.01 . 1 . . . . 78 TRP HE1 . 16245 1 107 . 1 1 78 78 TRP N N 15 118.043 0.05 . 1 . . . . 78 TRP N . 16245 1 108 . 1 1 78 78 TRP NE1 N 15 129.137 0.05 . 1 . . . . 78 TRP NE1 . 16245 1 109 . 1 1 79 79 VAL H H 1 9.461 0.01 . 1 . . . . 79 VAL HN . 16245 1 110 . 1 1 79 79 VAL N N 15 112.418 0.05 . 1 . . . . 79 VAL N . 16245 1 111 . 1 1 80 80 LYS H H 1 7.903 0.01 . 1 . . . . 80 LYS HN . 16245 1 112 . 1 1 80 80 LYS N N 15 120.230 0.05 . 1 . . . . 80 LYS N . 16245 1 113 . 1 1 81 81 GLY H H 1 9.038 0.01 . 1 . . . . 81 GLY HN . 16245 1 114 . 1 1 81 81 GLY N N 15 116.324 0.05 . 1 . . . . 81 GLY N . 16245 1 115 . 1 1 82 82 LYS H H 1 8.051 0.01 . 1 . . . . 82 LYS HN . 16245 1 116 . 1 1 82 82 LYS N N 15 118.583 0.05 . 1 . . . . 82 LYS N . 16245 1 117 . 1 1 83 83 SER H H 1 8.146 0.01 . 1 . . . . 83 SER HN . 16245 1 118 . 1 1 83 83 SER N N 15 116.168 0.05 . 1 . . . . 83 SER N . 16245 1 119 . 1 1 84 84 LEU H H 1 7.833 0.01 . 1 . . . . 84 LEU HN . 16245 1 120 . 1 1 84 84 LEU N N 15 120.855 0.05 . 1 . . . . 84 LEU N . 16245 1 121 . 1 1 85 85 ASP H H 1 8.709 0.01 . 1 . . . . 85 ASP HN . 16245 1 122 . 1 1 85 85 ASP N N 15 122.574 0.05 . 1 . . . . 85 ASP N . 16245 1 123 . 1 1 86 86 GLU H H 1 7.950 0.01 . 1 . . . . 86 GLU HN . 16245 1 124 . 1 1 86 86 GLU N N 15 115.699 0.05 . 1 . . . . 86 GLU N . 16245 1 125 . 1 1 87 87 ALA H H 1 7.097 0.01 . 1 . . . . 87 ALA HN . 16245 1 126 . 1 1 87 87 ALA N N 15 117.886 0.05 . 1 . . . . 87 ALA N . 16245 1 127 . 1 1 88 88 GLN H H 1 7.134 0.01 . 1 . . . . 88 GLN HN . 16245 1 128 . 1 1 88 88 GLN N N 15 120.561 0.05 . 1 . . . . 88 GLN N . 16245 1 129 . 1 1 89 89 ALA H H 1 8.483 0.01 . 1 . . . . 89 ALA HN . 16245 1 130 . 1 1 89 89 ALA N N 15 125.387 0.05 . 1 . . . . 89 ALA N . 16245 1 131 . 1 1 90 90 ILE H H 1 9.367 0.01 . 1 . . . . 90 ILE HN . 16245 1 132 . 1 1 90 90 ILE N N 15 121.168 0.05 . 1 . . . . 90 ILE N . 16245 1 133 . 1 1 91 91 LYS H H 1 7.348 0.01 . 1 . . . . 91 LYS HN . 16245 1 134 . 1 1 91 91 LYS N N 15 109.918 0.05 . 1 . . . . 91 LYS N . 16245 1 135 . 1 1 92 92 ASN H H 1 7.176 0.01 . 1 . . . . 92 ASN HN . 16245 1 136 . 1 1 92 92 ASN N N 15 121.949 0.05 . 1 . . . . 92 ASN N . 16245 1 137 . 1 1 93 93 THR H H 1 7.152 0.01 . 1 . . . . 93 THR HN . 16245 1 138 . 1 1 93 93 THR N N 15 120.699 0.05 . 1 . . . . 93 THR N . 16245 1 139 . 1 1 94 94 ASP H H 1 8.209 0.01 . 1 . . . . 94 ASP HN . 16245 1 140 . 1 1 94 94 ASP N N 15 119.137 0.05 . 1 . . . . 94 ASP N . 16245 1 141 . 1 1 95 95 ILE H H 1 8.021 0.01 . 1 . . . . 95 ILE HN . 16245 1 142 . 1 1 95 95 ILE N N 15 116.324 0.05 . 1 . . . . 95 ILE N . 16245 1 143 . 1 1 96 96 ALA H H 1 7.669 0.01 . 1 . . . . 96 ALA HN . 16245 1 144 . 1 1 96 96 ALA N N 15 120.543 0.05 . 1 . . . . 96 ALA N . 16245 1 145 . 1 1 97 97 GLU H H 1 7.387 0.01 . 1 . . . . 97 GLU HN . 16245 1 146 . 1 1 97 97 GLU N N 15 112.730 0.05 . 1 . . . . 97 GLU N . 16245 1 147 . 1 1 98 98 GLU H H 1 7.721 0.01 . 1 . . . . 98 GLU HN . 16245 1 148 . 1 1 98 98 GLU N N 15 118.670 0.05 . 1 . . . . 98 GLU N . 16245 1 149 . 1 1 99 99 LEU H H 1 7.989 0.01 . 1 . . . . 99 LEU HN . 16245 1 150 . 1 1 99 99 LEU N N 15 117.105 0.05 . 1 . . . . 99 LEU N . 16245 1 151 . 1 1 106 106 ILE H H 1 7.481 0.01 . 1 . . . . 106 ILE HN . 16245 1 152 . 1 1 106 106 ILE N N 15 120.699 0.05 . 1 . . . . 106 ILE N . 16245 1 153 . 1 1 107 107 HIS H H 1 7.418 0.01 . 1 . . . . 107 HIS HN . 16245 1 154 . 1 1 107 107 HIS N N 15 114.449 0.05 . 1 . . . . 107 HIS N . 16245 1 155 . 1 1 108 108 CYS H H 1 7.019 0.01 . 1 . . . . 108 CYS HN . 16245 1 156 . 1 1 108 108 CYS N N 15 126.168 0.05 . 1 . . . . 108 CYS N . 16245 1 157 . 1 1 109 109 SER H H 1 7.747 0.01 . 1 . . . . 109 SER HN . 16245 1 158 . 1 1 109 109 SER N N 15 119.474 0.05 . 1 . . . . 109 SER N . 16245 1 159 . 1 1 110 110 ILE H H 1 7.027 0.01 . 1 . . . . 110 ILE HN . 16245 1 160 . 1 1 110 110 ILE N N 15 116.636 0.05 . 1 . . . . 110 ILE N . 16245 1 161 . 1 1 111 111 LEU H H 1 7.473 0.01 . 1 . . . . 111 LEU HN . 16245 1 162 . 1 1 111 111 LEU N N 15 117.730 0.05 . 1 . . . . 111 LEU N . 16245 1 163 . 1 1 112 112 ALA H H 1 8.897 0.01 . 1 . . . . 112 ALA HN . 16245 1 164 . 1 1 112 112 ALA N N 15 119.449 0.05 . 1 . . . . 112 ALA N . 16245 1 165 . 1 1 113 113 GLU H H 1 8.866 0.01 . 1 . . . . 113 GLU HN . 16245 1 166 . 1 1 113 113 GLU N N 15 124.449 0.05 . 1 . . . . 113 GLU N . 16245 1 167 . 1 1 114 114 ASP H H 1 7.872 0.01 . 1 . . . . 114 ASP HN . 16245 1 168 . 1 1 114 114 ASP N N 15 118.355 0.05 . 1 . . . . 114 ASP N . 16245 1 169 . 1 1 115 115 ALA H H 1 8.013 0.01 . 1 . . . . 115 ALA HN . 16245 1 170 . 1 1 115 115 ALA N N 15 118.512 0.05 . 1 . . . . 115 ALA N . 16245 1 171 . 1 1 116 116 ILE H H 1 8.522 0.01 . 1 . . . . 116 ILE HN . 16245 1 172 . 1 1 116 116 ILE N N 15 122.418 0.05 . 1 . . . . 116 ILE N . 16245 1 173 . 1 1 117 117 LYS H H 1 8.569 0.01 . 1 . . . . 117 LYS HN . 16245 1 174 . 1 1 117 117 LYS N N 15 124.449 0.05 . 1 . . . . 117 LYS N . 16245 1 175 . 1 1 118 118 ALA H H 1 8.310 0.01 . 1 . . . . 118 ALA HN . 16245 1 176 . 1 1 118 118 ALA N N 15 118.512 0.05 . 1 . . . . 118 ALA N . 16245 1 177 . 1 1 119 119 ALA H H 1 8.138 0.01 . 1 . . . . 119 ALA HN . 16245 1 178 . 1 1 119 119 ALA N N 15 121.637 0.05 . 1 . . . . 119 ALA N . 16245 1 179 . 1 1 120 120 ILE H H 1 8.241 0.01 . 1 . . . . 120 ILE HN . 16245 1 180 . 1 1 120 120 ILE N N 15 119.474 0.05 . 1 . . . . 120 ILE N . 16245 1 181 . 1 1 121 121 ALA H H 1 8.224 0.01 . 1 . . . . 121 ALA HN . 16245 1 182 . 1 1 121 121 ALA N N 15 119.605 0.05 . 1 . . . . 121 ALA N . 16245 1 183 . 1 1 122 122 ASP H H 1 8.749 0.01 . 1 . . . . 122 ASP HN . 16245 1 184 . 1 1 122 122 ASP N N 15 117.574 0.05 . 1 . . . . 122 ASP N . 16245 1 185 . 1 1 123 123 TYR H H 1 8.216 0.01 . 1 . . . . 123 TYR HN . 16245 1 186 . 1 1 123 123 TYR N N 15 115.074 0.05 . 1 . . . . 123 TYR N . 16245 1 187 . 1 1 124 124 LYS H H 1 7.536 0.01 . 1 . . . . 124 LYS HN . 16245 1 188 . 1 1 124 124 LYS N N 15 121.324 0.05 . 1 . . . . 124 LYS N . 16245 1 189 . 1 1 125 125 SER H H 1 7.451 0.01 . 1 . . . . 125 SER HN . 16245 1 190 . 1 1 125 125 SER N N 15 117.606 0.05 . 1 . . . . 125 SER N . 16245 1 191 . 1 1 126 126 LYS H H 1 7.755 0.01 . 1 . . . . 126 LYS HN . 16245 1 192 . 1 1 126 126 LYS N N 15 119.605 0.05 . 1 . . . . 126 LYS N . 16245 1 193 . 1 1 127 127 ARG H H 1 7.997 0.01 . 1 . . . . 127 ARG HN . 16245 1 194 . 1 1 127 127 ARG N N 15 124.762 0.05 . 1 . . . . 127 ARG N . 16245 1 195 . 1 1 128 128 GLU H H 1 7.794 0.01 . 1 . . . . 128 GLU HN . 16245 1 196 . 1 1 128 128 GLU N N 15 126.168 0.05 . 1 . . . . 128 GLU N . 16245 1 stop_ save_