data_4306 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4306 _Entry.Title ; Backbone NMR asignment of a cyanobacterial transcriptional factor, SmtB, that has bound zinc ions ; _Entry.Type . _Entry.Version_type revised _Entry.Submission_date 1999-02-03 _Entry.Accession_date 1999-02-03 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Takashi Kosada . . . 4306 2 Hayato Morita . Eugene . 4306 3 Akira Miura . . . 4306 4 Toshio Yamazaki . . . 4306 5 Hidenori Hayashi . . . 4306 6 Yoshimasa Kyogoku . . . 4306 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4306 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 119 4306 '15N chemical shifts' 114 4306 '1H chemical shifts' 114 4306 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 2 . . 2000-07-14 . update BMRB 'update NMR-STAR version' 4306 1 . . 2000-07-14 . update author 'Chemical shift values of 15N are revised' 4306 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4306 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Backbone NMR assignments of a cyanobacterial transcriptional factor, SmtB, that binds zinc ions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 2 _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 191 _Citation.Page_last 192 _Citation.Year 1999 _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 Takashi Kosada . . . 4306 1 2 Hayato Morita . Eugene . 4306 1 3 Akira Miura . . . 4306 1 4 Toshio Yamazaki . . . 4306 1 5 Hidenori Hayashi . . . 4306 1 6 Yoshimasa Kyogoku . . . 4306 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'backbone assignments' 4306 1 'heavy metal ion sensing' 4306 1 SmtB 4306 1 'transcriptional factor' 4306 1 'zinc ion binding' 4306 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4306 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation 'Morita HE, Kosada T, Yamazaki T, Kyogoku Y, Hayashi H, J. Biomol. NMR 1998; 12:453-4' _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_ZnSmtB _Assembly.Sf_category assembly _Assembly.Sf_framecode ZnSmtB _Assembly.Entry_ID 4306 _Assembly.ID 1 _Assembly.Name 'Polyandrocarpa lectin' _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 'not reported' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 4306 1 stop_ 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 'SmtB subunit 1' 1 $SmtB . . . native . . 1 . . 4306 1 2 'SmtB subunit 2' 1 $SmtB . . . native . . 2 . . 4306 1 3 Zn1 2 $ZN . . . native . . . . . 4306 1 4 Zn2 2 $ZN . . . native . . . . . 4306 1 5 Zn3 2 $ZN . . . native . . . . . 4306 1 6 Zn4 2 $ZN . . . native . . . . . 4306 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1SMT . . . . . . 4306 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Polyandrocarpa lectin' system 4306 1 SmtB abbreviation 4306 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SmtB _Entity.Sf_category entity _Entity.Sf_framecode SmtB _Entity.Entry_ID 4306 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'transcriptional repressor' _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 ; TKPVLQDGETVVCQGTHAAI ASELQAIAPEVAQSLAEFFA VLADPNRLRLLSLLARSELC VGDLAQAIGVSESAVSHQLR SLRNLRLVSYRKQGRHVYYQ LQDHHIVALYQNALDHLQEC R ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 121 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13395.2 _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 4128 . "cyanobacterial metallothionein gene repressor" . . . . . 100.00 121 100.00 100.00 1.03e-79 . . . . 4306 1 2 no PDB 1R1T . "Crystal Structure Of The Cyanobacterial Metallothionein Repressor Smtb In The Apo-Form" . . . . . 100.00 122 100.00 100.00 1.13e-79 . . . . 4306 1 3 no PDB 1R22 . "Crystal Structure Of The Cyanobacterial Metallothionein Repressor Smtb (C14sC61SC121S MUTANT) IN THE ZN2ALPHA5- Form" . . . . . 100.00 122 97.52 97.52 9.88e-77 . . . . 4306 1 4 no PDB 1R23 . "Crystal Structure Of The Cyanobacterial Metallothionein Repressor Smtb In The Zn1-Form (One Zn(Ii) Per Dimer)" . . . . . 100.00 122 100.00 100.00 1.13e-79 . . . . 4306 1 5 no PDB 1SMT . "Smtb Repressor From Synechococcus Pcc7942" . . . . . 100.00 122 100.00 100.00 1.13e-79 . . . . 4306 1 6 no DBJ BAD78452 . "zinc-responsive repressor ZiaR [Synechococcus elongatus PCC 6301]" . . . . . 100.00 122 100.00 100.00 1.13e-79 . . . . 4306 1 7 no EMBL CAA45872 . "SmtB [Synechococcus elongatus PCC 7942]" . . . . . 100.00 122 100.00 100.00 1.13e-79 . . . . 4306 1 8 no GB AAT01609 . "hypothetical metal-binding protein [Desulfomicrobium norvegicum]" . . . . . 76.03 106 100.00 100.00 4.40e-56 . . . . 4306 1 9 no GB AAT01610 . "hypothetical metal-binding protein, partial [uncultured sulfate-reducing bacterium]" . . . . . 76.03 106 100.00 100.00 4.40e-56 . . . . 4306 1 10 no GB AAT01611 . "hypothetical metal-binding protein, partial [Desulfovibrio vulgaris]" . . . . . 76.03 106 100.00 100.00 4.40e-56 . . . . 4306 1 11 no GB AAT01612 . "hypothetical metal-binding protein [Desulfovibrio desulfuricans]" . . . . . 64.46 78 100.00 100.00 4.44e-44 . . . . 4306 1 12 no GB AAT01613 . "hypothetical metal-binding protein, partial [Desulfococcus multivorans]" . . . . . 76.03 106 100.00 100.00 4.40e-56 . . . . 4306 1 13 no REF WP_011242576 . "MULTISPECIES: transcriptional regulator [Synechococcus]" . . . . . 100.00 122 100.00 100.00 1.13e-79 . . . . 4306 1 14 no SP P30340 . "RecName: Full=Transcriptional repressor SmtB" . . . . . 100.00 122 100.00 100.00 1.13e-79 . . . . 4306 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID SmtB abbreviation 4306 1 'transcriptional repressor' common 4306 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 . THR . 4306 1 2 . LYS . 4306 1 3 . PRO . 4306 1 4 . VAL . 4306 1 5 . LEU . 4306 1 6 . GLN . 4306 1 7 . ASP . 4306 1 8 . GLY . 4306 1 9 . GLU . 4306 1 10 . THR . 4306 1 11 . VAL . 4306 1 12 . VAL . 4306 1 13 . CYS . 4306 1 14 . GLN . 4306 1 15 . GLY . 4306 1 16 . THR . 4306 1 17 . HIS . 4306 1 18 . ALA . 4306 1 19 . ALA . 4306 1 20 . ILE . 4306 1 21 . ALA . 4306 1 22 . SER . 4306 1 23 . GLU . 4306 1 24 . LEU . 4306 1 25 . GLN . 4306 1 26 . ALA . 4306 1 27 . ILE . 4306 1 28 . ALA . 4306 1 29 . PRO . 4306 1 30 . GLU . 4306 1 31 . VAL . 4306 1 32 . ALA . 4306 1 33 . GLN . 4306 1 34 . SER . 4306 1 35 . LEU . 4306 1 36 . ALA . 4306 1 37 . GLU . 4306 1 38 . PHE . 4306 1 39 . PHE . 4306 1 40 . ALA . 4306 1 41 . VAL . 4306 1 42 . LEU . 4306 1 43 . ALA . 4306 1 44 . ASP . 4306 1 45 . PRO . 4306 1 46 . ASN . 4306 1 47 . ARG . 4306 1 48 . LEU . 4306 1 49 . ARG . 4306 1 50 . LEU . 4306 1 51 . LEU . 4306 1 52 . SER . 4306 1 53 . LEU . 4306 1 54 . LEU . 4306 1 55 . ALA . 4306 1 56 . ARG . 4306 1 57 . SER . 4306 1 58 . GLU . 4306 1 59 . LEU . 4306 1 60 . CYS . 4306 1 61 . VAL . 4306 1 62 . GLY . 4306 1 63 . ASP . 4306 1 64 . LEU . 4306 1 65 . ALA . 4306 1 66 . GLN . 4306 1 67 . ALA . 4306 1 68 . ILE . 4306 1 69 . GLY . 4306 1 70 . VAL . 4306 1 71 . SER . 4306 1 72 . GLU . 4306 1 73 . SER . 4306 1 74 . ALA . 4306 1 75 . VAL . 4306 1 76 . SER . 4306 1 77 . HIS . 4306 1 78 . GLN . 4306 1 79 . LEU . 4306 1 80 . ARG . 4306 1 81 . SER . 4306 1 82 . LEU . 4306 1 83 . ARG . 4306 1 84 . ASN . 4306 1 85 . LEU . 4306 1 86 . ARG . 4306 1 87 . LEU . 4306 1 88 . VAL . 4306 1 89 . SER . 4306 1 90 . TYR . 4306 1 91 . ARG . 4306 1 92 . LYS . 4306 1 93 . GLN . 4306 1 94 . GLY . 4306 1 95 . ARG . 4306 1 96 . HIS . 4306 1 97 . VAL . 4306 1 98 . TYR . 4306 1 99 . TYR . 4306 1 100 . GLN . 4306 1 101 . LEU . 4306 1 102 . GLN . 4306 1 103 . ASP . 4306 1 104 . HIS . 4306 1 105 . HIS . 4306 1 106 . ILE . 4306 1 107 . VAL . 4306 1 108 . ALA . 4306 1 109 . LEU . 4306 1 110 . TYR . 4306 1 111 . GLN . 4306 1 112 . ASN . 4306 1 113 . ALA . 4306 1 114 . LEU . 4306 1 115 . ASP . 4306 1 116 . HIS . 4306 1 117 . LEU . 4306 1 118 . GLN . 4306 1 119 . GLU . 4306 1 120 . CYS . 4306 1 121 . ARG . 4306 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 . THR 1 1 4306 1 . LYS 2 2 4306 1 . PRO 3 3 4306 1 . VAL 4 4 4306 1 . LEU 5 5 4306 1 . GLN 6 6 4306 1 . ASP 7 7 4306 1 . GLY 8 8 4306 1 . GLU 9 9 4306 1 . THR 10 10 4306 1 . VAL 11 11 4306 1 . VAL 12 12 4306 1 . CYS 13 13 4306 1 . GLN 14 14 4306 1 . GLY 15 15 4306 1 . THR 16 16 4306 1 . HIS 17 17 4306 1 . ALA 18 18 4306 1 . ALA 19 19 4306 1 . ILE 20 20 4306 1 . ALA 21 21 4306 1 . SER 22 22 4306 1 . GLU 23 23 4306 1 . LEU 24 24 4306 1 . GLN 25 25 4306 1 . ALA 26 26 4306 1 . ILE 27 27 4306 1 . ALA 28 28 4306 1 . PRO 29 29 4306 1 . GLU 30 30 4306 1 . VAL 31 31 4306 1 . ALA 32 32 4306 1 . GLN 33 33 4306 1 . SER 34 34 4306 1 . LEU 35 35 4306 1 . ALA 36 36 4306 1 . GLU 37 37 4306 1 . PHE 38 38 4306 1 . PHE 39 39 4306 1 . ALA 40 40 4306 1 . VAL 41 41 4306 1 . LEU 42 42 4306 1 . ALA 43 43 4306 1 . ASP 44 44 4306 1 . PRO 45 45 4306 1 . ASN 46 46 4306 1 . ARG 47 47 4306 1 . LEU 48 48 4306 1 . ARG 49 49 4306 1 . LEU 50 50 4306 1 . LEU 51 51 4306 1 . SER 52 52 4306 1 . LEU 53 53 4306 1 . LEU 54 54 4306 1 . ALA 55 55 4306 1 . ARG 56 56 4306 1 . SER 57 57 4306 1 . GLU 58 58 4306 1 . LEU 59 59 4306 1 . CYS 60 60 4306 1 . VAL 61 61 4306 1 . GLY 62 62 4306 1 . ASP 63 63 4306 1 . LEU 64 64 4306 1 . ALA 65 65 4306 1 . GLN 66 66 4306 1 . ALA 67 67 4306 1 . ILE 68 68 4306 1 . GLY 69 69 4306 1 . VAL 70 70 4306 1 . SER 71 71 4306 1 . GLU 72 72 4306 1 . SER 73 73 4306 1 . ALA 74 74 4306 1 . VAL 75 75 4306 1 . SER 76 76 4306 1 . HIS 77 77 4306 1 . GLN 78 78 4306 1 . LEU 79 79 4306 1 . ARG 80 80 4306 1 . SER 81 81 4306 1 . LEU 82 82 4306 1 . ARG 83 83 4306 1 . ASN 84 84 4306 1 . LEU 85 85 4306 1 . ARG 86 86 4306 1 . LEU 87 87 4306 1 . VAL 88 88 4306 1 . SER 89 89 4306 1 . TYR 90 90 4306 1 . ARG 91 91 4306 1 . LYS 92 92 4306 1 . GLN 93 93 4306 1 . GLY 94 94 4306 1 . ARG 95 95 4306 1 . HIS 96 96 4306 1 . VAL 97 97 4306 1 . TYR 98 98 4306 1 . TYR 99 99 4306 1 . GLN 100 100 4306 1 . LEU 101 101 4306 1 . GLN 102 102 4306 1 . ASP 103 103 4306 1 . HIS 104 104 4306 1 . HIS 105 105 4306 1 . ILE 106 106 4306 1 . VAL 107 107 4306 1 . ALA 108 108 4306 1 . LEU 109 109 4306 1 . TYR 110 110 4306 1 . GLN 111 111 4306 1 . ASN 112 112 4306 1 . ALA 113 113 4306 1 . LEU 114 114 4306 1 . ASP 115 115 4306 1 . HIS 116 116 4306 1 . LEU 117 117 4306 1 . GLN 118 118 4306 1 . GLU 119 119 4306 1 . CYS 120 120 4306 1 . ARG 121 121 4306 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 4306 _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 . 4306 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 4306 _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 $SmtB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4306 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 4306 _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 $SmtB . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . T-21d . . . . . . 4306 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 4306 _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 2011-06-04 _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 Wed Jul 13 13:29:39 2011 ; _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=1S/Zn/q+2 InChI InChI 1.03 4306 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 4306 ZN [Zn++] SMILES CACTVS 3.341 4306 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 4306 ZN [Zn+2] SMILES ACDLabs 10.04 4306 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 4306 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4306 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 4306 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4306 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 . 4306 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4306 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . 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 'transcriptional repressor' '[U-15N; U-13C]' . . 1 $SmtB . . 0.6 . . mM . . . . 4306 1 2 H2O . . . . . . . 90 . . % . . . . 4306 1 3 D2O . . . . . . . 10 . . % . . . . 4306 1 stop_ save_ save_sample_two _Sample.Sf_category sample _Sample.Sf_framecode sample_two _Sample.Entry_ID 4306 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . 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 'transcriptional repressor' [U-15N]-A,V,L,H,R . . 1 $SmtB . . 0.6 . . mM . . . . 4306 2 2 H2O . . . . . . . 90 . . % . . . . 4306 2 3 D2O . . . . . . . 10 . . % . . . . 4306 2 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 4306 _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 6.0 0.05 n/a 4306 1 temperature 313 0.1 K 4306 1 stop_ save_ ############################# # Purity of the molecules # ############################# save_molecule_purity_list _Entity_purity_list.Sf_category molecule_purity _Entity_purity_list.Sf_framecode molecule_purity_list _Entity_purity_list.Entry_ID 4306 _Entity_purity_list.ID 1 _Entity_purity_list.Details . loop_ _Entity_purity.ID _Entity_purity.Sample_ID _Entity_purity.Sample_label _Entity_purity.Entity_ID _Entity_purity.Entity_label _Entity_purity.Val _Entity_purity.Val_units _Entity_purity.Measurement_method _Entity_purity.Details _Entity_purity.Entry_ID _Entity_purity.Entity_purity_list_ID 1 1 $sample_one 1 $SmtB 95 % 'SDS gel electrophoresis' . 4306 1 stop_ save_ ############################ # Computer software used # ############################ save_NMR-PIPE _Software.Sf_category software _Software.Sf_framecode NMR-PIPE _Software.Entry_ID 4306 _Software.ID 1 _Software.Name NMR-PIPE _Software.Version 1.6 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking and assignments' 4306 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 4306 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4306 _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 NMR_spectrometer_1 Bruker DMX . 500 . . . 4306 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 4306 _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' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 4306 1 2 '3D HNCACB' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 4306 1 3 '3D CBCA(CO)NH' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 4306 1 4 '3D HNCA' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 4306 1 5 '3D HN(CO)CA' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 4306 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4306 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMR-PIPE _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4306 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMR-PIPE _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4306 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMR-PIPE _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4306 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D HNCA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMR-PIPE _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4306 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D HN(CO)CA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMR-PIPE _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4306 _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 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.2514495 . . . . . . . . . 4306 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct . . . . . . . . . . 4306 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.1013291 . . . . . . . . . 4306 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_SmtB _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_SmtB _Assigned_chem_shift_list.Entry_ID 4306 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 4306 1 . . 2 $sample_two . 4306 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 3 3 PRO CA C 13 63.35 0.35 . 1 . . . . . . . . 4306 1 2 . 1 1 4 4 VAL H H 1 8.23 0.04 . 1 . . . . . . . . 4306 1 3 . 1 1 4 4 VAL CA C 13 62.59 0.35 . 1 . . . . . . . . 4306 1 4 . 1 1 4 4 VAL N N 15 120.78 0.05 . 1 . . . . . . . . 4306 1 5 . 1 1 5 5 LEU H H 1 8.3 0.04 . 1 . . . . . . . . 4306 1 6 . 1 1 5 5 LEU CA C 13 55.2 0.35 . 1 . . . . . . . . 4306 1 7 . 1 1 5 5 LEU N N 15 126.11 0.05 . 1 . . . . . . . . 4306 1 8 . 1 1 6 6 GLN H H 1 8.43 0.04 . 1 . . . . . . . . 4306 1 9 . 1 1 6 6 GLN CA C 13 55.89 0.35 . 1 . . . . . . . . 4306 1 10 . 1 1 6 6 GLN N N 15 121.63 0.05 . 1 . . . . . . . . 4306 1 11 . 1 1 7 7 ASP H H 1 8.4 0.04 . 1 . . . . . . . . 4306 1 12 . 1 1 7 7 ASP CA C 13 54.81 0.35 . 1 . . . . . . . . 4306 1 13 . 1 1 7 7 ASP N N 15 121.96 0.05 . 1 . . . . . . . . 4306 1 14 . 1 1 8 8 GLY H H 1 8.37 0.04 . 1 . . . . . . . . 4306 1 15 . 1 1 8 8 GLY CA C 13 45.71 0.35 . 1 . . . . . . . . 4306 1 16 . 1 1 8 8 GLY N N 15 109.01 0.05 . 1 . . . . . . . . 4306 1 17 . 1 1 9 9 GLU H H 1 8.27 0.04 . 1 . . . . . . . . 4306 1 18 . 1 1 9 9 GLU CA C 13 56.87 0.35 . 1 . . . . . . . . 4306 1 19 . 1 1 9 9 GLU N N 15 120.27 0.05 . 1 . . . . . . . . 4306 1 20 . 1 1 10 10 THR H H 1 8.31 0.04 . 1 . . . . . . . . 4306 1 21 . 1 1 10 10 THR CA C 13 62.24 0.35 . 1 . . . . . . . . 4306 1 22 . 1 1 10 10 THR N N 15 116.64 0.05 . 1 . . . . . . . . 4306 1 23 . 1 1 11 11 VAL H H 1 8.02 0.04 . 1 . . . . . . . . 4306 1 24 . 1 1 11 11 VAL CA C 13 61.99 0.35 . 1 . . . . . . . . 4306 1 25 . 1 1 11 11 VAL N N 15 121.26 0.05 . 1 . . . . . . . . 4306 1 26 . 1 1 12 12 VAL H H 1 7.71 0.04 . 1 . . . . . . . . 4306 1 27 . 1 1 12 12 VAL CA C 13 59.64 0.35 . 1 . . . . . . . . 4306 1 28 . 1 1 12 12 VAL N N 15 115.41 0.05 . 1 . . . . . . . . 4306 1 29 . 1 1 13 13 CYS H H 1 7.47 0.04 . 1 . . . . . . . . 4306 1 30 . 1 1 13 13 CYS CA C 13 60.79 0.35 . 1 . . . . . . . . 4306 1 31 . 1 1 13 13 CYS N N 15 117.97 0.05 . 1 . . . . . . . . 4306 1 32 . 1 1 14 14 GLN H H 1 8.38 0.04 . 1 . . . . . . . . 4306 1 33 . 1 1 14 14 GLN CA C 13 55.42 0.35 . 1 . . . . . . . . 4306 1 34 . 1 1 14 14 GLN N N 15 120.07 0.05 . 1 . . . . . . . . 4306 1 35 . 1 1 15 15 GLY H H 1 8.03 0.04 . 1 . . . . . . . . 4306 1 36 . 1 1 15 15 GLY CA C 13 44.68 0.35 . 1 . . . . . . . . 4306 1 37 . 1 1 15 15 GLY N N 15 107.29 0.05 . 1 . . . . . . . . 4306 1 38 . 1 1 16 16 THR H H 1 8 0.04 . 1 . . . . . . . . 4306 1 39 . 1 1 16 16 THR CA C 13 62.35 0.35 . 1 . . . . . . . . 4306 1 40 . 1 1 16 16 THR N N 15 111.37 0.05 . 1 . . . . . . . . 4306 1 41 . 1 1 17 17 HIS H H 1 8.65 0.04 . 1 . . . . . . . . 4306 1 42 . 1 1 17 17 HIS CA C 13 57.13 0.35 . 1 . . . . . . . . 4306 1 43 . 1 1 17 17 HIS N N 15 120.18 0.05 . 1 . . . . . . . . 4306 1 44 . 1 1 18 18 ALA H H 1 8.76 0.04 . 1 . . . . . . . . 4306 1 45 . 1 1 18 18 ALA CA C 13 51.75 0.35 . 1 . . . . . . . . 4306 1 46 . 1 1 18 18 ALA N N 15 126.95 0.05 . 1 . . . . . . . . 4306 1 47 . 1 1 19 19 ALA H H 1 8.33 0.04 . 1 . . . . . . . . 4306 1 48 . 1 1 19 19 ALA CA C 13 53.05 0.35 . 1 . . . . . . . . 4306 1 49 . 1 1 19 19 ALA N N 15 123.6 0.05 . 1 . . . . . . . . 4306 1 50 . 1 1 20 20 ILE H H 1 8.01 0.04 . 1 . . . . . . . . 4306 1 51 . 1 1 20 20 ILE CA C 13 60.86 0.35 . 1 . . . . . . . . 4306 1 52 . 1 1 20 20 ILE N N 15 119.11 0.05 . 1 . . . . . . . . 4306 1 53 . 1 1 21 21 ALA H H 1 8.42 0.04 . 1 . . . . . . . . 4306 1 54 . 1 1 21 21 ALA CA C 13 53.15 0.35 . 1 . . . . . . . . 4306 1 55 . 1 1 21 21 ALA N N 15 127.16 0.05 . 1 . . . . . . . . 4306 1 56 . 1 1 22 22 SER H H 1 8.34 0.04 . 1 . . . . . . . . 4306 1 57 . 1 1 22 22 SER CA C 13 60.13 0.35 . 1 . . . . . . . . 4306 1 58 . 1 1 22 22 SER N N 15 115.73 0.05 . 1 . . . . . . . . 4306 1 59 . 1 1 23 23 GLU H H 1 8.49 0.04 . 1 . . . . . . . . 4306 1 60 . 1 1 23 23 GLU CA C 13 57.51 0.35 . 1 . . . . . . . . 4306 1 61 . 1 1 23 23 GLU N N 15 119.28 0.05 . 1 . . . . . . . . 4306 1 62 . 1 1 24 24 LEU H H 1 7.7 0.04 . 1 . . . . . . . . 4306 1 63 . 1 1 24 24 LEU CA C 13 54.97 0.35 . 1 . . . . . . . . 4306 1 64 . 1 1 24 24 LEU N N 15 122.7 0.05 . 1 . . . . . . . . 4306 1 65 . 1 1 25 25 GLN H H 1 7.75 0.04 . 1 . . . . . . . . 4306 1 66 . 1 1 25 25 GLN CA C 13 54.72 0.35 . 1 . . . . . . . . 4306 1 67 . 1 1 25 25 GLN N N 15 121.28 0.05 . 1 . . . . . . . . 4306 1 68 . 1 1 26 26 ALA H H 1 8.68 0.04 . 1 . . . . . . . . 4306 1 69 . 1 1 26 26 ALA CA C 13 50.83 0.35 . 1 . . . . . . . . 4306 1 70 . 1 1 26 26 ALA N N 15 126.43 0.05 . 1 . . . . . . . . 4306 1 71 . 1 1 27 27 ILE H H 1 7.84 0.04 . 1 . . . . . . . . 4306 1 72 . 1 1 27 27 ILE CA C 13 62.47 0.35 . 1 . . . . . . . . 4306 1 73 . 1 1 27 27 ILE N N 15 114.01 0.05 . 1 . . . . . . . . 4306 1 74 . 1 1 28 28 ALA H H 1 8.6 0.04 . 1 . . . . . . . . 4306 1 75 . 1 1 28 28 ALA CA C 13 51.07 0.35 . 1 . . . . . . . . 4306 1 76 . 1 1 28 28 ALA N N 15 125.56 0.05 . 1 . . . . . . . . 4306 1 77 . 1 1 29 29 PRO CA C 13 66.72 0.35 . 1 . . . . . . . . 4306 1 78 . 1 1 30 30 GLU H H 1 9.78 0.04 . 1 . . . . . . . . 4306 1 79 . 1 1 30 30 GLU CA C 13 60.32 0.35 . 1 . . . . . . . . 4306 1 80 . 1 1 30 30 GLU N N 15 116.75 0.05 . 1 . . . . . . . . 4306 1 81 . 1 1 31 31 VAL H H 1 7.11 0.04 . 1 . . . . . . . . 4306 1 82 . 1 1 31 31 VAL CA C 13 65.71 0.35 . 1 . . . . . . . . 4306 1 83 . 1 1 31 31 VAL N N 15 122.22 0.05 . 1 . . . . . . . . 4306 1 84 . 1 1 32 32 ALA H H 1 8.4 0.04 . 1 . . . . . . . . 4306 1 85 . 1 1 32 32 ALA CA C 13 55.93 0.35 . 1 . . . . . . . . 4306 1 86 . 1 1 32 32 ALA N N 15 121.92 0.05 . 1 . . . . . . . . 4306 1 87 . 1 1 33 33 GLN H H 1 8.57 0.04 . 1 . . . . . . . . 4306 1 88 . 1 1 33 33 GLN CA C 13 59.41 0.35 . 1 . . . . . . . . 4306 1 89 . 1 1 33 33 GLN N N 15 117.01 0.05 . 1 . . . . . . . . 4306 1 90 . 1 1 34 34 SER H H 1 7.67 0.04 . 1 . . . . . . . . 4306 1 91 . 1 1 34 34 SER CA C 13 62.45 0.35 . 1 . . . . . . . . 4306 1 92 . 1 1 34 34 SER N N 15 116.41 0.05 . 1 . . . . . . . . 4306 1 93 . 1 1 35 35 LEU H H 1 8.77 0.04 . 1 . . . . . . . . 4306 1 94 . 1 1 35 35 LEU CA C 13 57.38 0.35 . 1 . . . . . . . . 4306 1 95 . 1 1 35 35 LEU N N 15 123.96 0.05 . 1 . . . . . . . . 4306 1 96 . 1 1 36 36 ALA H H 1 8.6 0.04 . 1 . . . . . . . . 4306 1 97 . 1 1 36 36 ALA CA C 13 56.28 0.35 . 1 . . . . . . . . 4306 1 98 . 1 1 36 36 ALA N N 15 123.14 0.05 . 1 . . . . . . . . 4306 1 99 . 1 1 37 37 GLU H H 1 7.87 0.04 . 1 . . . . . . . . 4306 1 100 . 1 1 37 37 GLU CA C 13 59.28 0.35 . 1 . . . . . . . . 4306 1 101 . 1 1 37 37 GLU N N 15 117.47 0.05 . 1 . . . . . . . . 4306 1 102 . 1 1 38 38 PHE H H 1 7.61 0.04 . 1 . . . . . . . . 4306 1 103 . 1 1 38 38 PHE CA C 13 61.44 0.35 . 1 . . . . . . . . 4306 1 104 . 1 1 38 38 PHE N N 15 120.6 0.05 . 1 . . . . . . . . 4306 1 105 . 1 1 39 39 PHE H H 1 8.29 0.04 . 1 . . . . . . . . 4306 1 106 . 1 1 39 39 PHE CA C 13 62.41 0.35 . 1 . . . . . . . . 4306 1 107 . 1 1 39 39 PHE N N 15 115.83 0.05 . 1 . . . . . . . . 4306 1 108 . 1 1 40 40 ALA H H 1 8.57 0.04 . 1 . . . . . . . . 4306 1 109 . 1 1 40 40 ALA CA C 13 55.4 0.35 . 1 . . . . . . . . 4306 1 110 . 1 1 40 40 ALA N N 15 119.95 0.05 . 1 . . . . . . . . 4306 1 111 . 1 1 41 41 VAL H H 1 7.38 0.04 . 1 . . . . . . . . 4306 1 112 . 1 1 41 41 VAL CA C 13 64.86 0.35 . 1 . . . . . . . . 4306 1 113 . 1 1 41 41 VAL N N 15 116.99 0.05 . 1 . . . . . . . . 4306 1 114 . 1 1 42 42 LEU H H 1 6.94 0.04 . 1 . . . . . . . . 4306 1 115 . 1 1 42 42 LEU CA C 13 55.32 0.35 . 1 . . . . . . . . 4306 1 116 . 1 1 42 42 LEU N N 15 118.69 0.05 . 1 . . . . . . . . 4306 1 117 . 1 1 43 43 ALA H H 1 7.16 0.04 . 1 . . . . . . . . 4306 1 118 . 1 1 43 43 ALA CA C 13 51.41 0.35 . 1 . . . . . . . . 4306 1 119 . 1 1 43 43 ALA N N 15 120.46 0.05 . 1 . . . . . . . . 4306 1 120 . 1 1 44 44 ASP H H 1 7.98 0.04 . 1 . . . . . . . . 4306 1 121 . 1 1 44 44 ASP CA C 13 51.47 0.35 . 1 . . . . . . . . 4306 1 122 . 1 1 44 44 ASP N N 15 120.85 0.05 . 1 . . . . . . . . 4306 1 123 . 1 1 45 45 PRO CA C 13 65.36 0.35 . 1 . . . . . . . . 4306 1 124 . 1 1 46 46 ASN H H 1 8.16 0.04 . 1 . . . . . . . . 4306 1 125 . 1 1 46 46 ASN CA C 13 56.97 0.35 . 1 . . . . . . . . 4306 1 126 . 1 1 46 46 ASN N N 15 116.64 0.05 . 1 . . . . . . . . 4306 1 127 . 1 1 47 47 ARG H H 1 8.53 0.04 . 1 . . . . . . . . 4306 1 128 . 1 1 47 47 ARG CA C 13 61.17 0.35 . 1 . . . . . . . . 4306 1 129 . 1 1 47 47 ARG N N 15 120.61 0.05 . 1 . . . . . . . . 4306 1 130 . 1 1 48 48 LEU H H 1 7.99 0.04 . 1 . . . . . . . . 4306 1 131 . 1 1 48 48 LEU CA C 13 58.27 0.35 . 1 . . . . . . . . 4306 1 132 . 1 1 48 48 LEU N N 15 117.78 0.05 . 1 . . . . . . . . 4306 1 133 . 1 1 49 49 ARG H H 1 8.23 0.04 . 1 . . . . . . . . 4306 1 134 . 1 1 49 49 ARG CA C 13 61.13 0.35 . 1 . . . . . . . . 4306 1 135 . 1 1 49 49 ARG N N 15 119.2 0.05 . 1 . . . . . . . . 4306 1 136 . 1 1 50 50 LEU H H 1 7.64 0.04 . 1 . . . . . . . . 4306 1 137 . 1 1 50 50 LEU CA C 13 59.21 0.35 . 1 . . . . . . . . 4306 1 138 . 1 1 50 50 LEU N N 15 119.72 0.05 . 1 . . . . . . . . 4306 1 139 . 1 1 51 51 LEU H H 1 8.18 0.04 . 1 . . . . . . . . 4306 1 140 . 1 1 51 51 LEU CA C 13 58.73 0.35 . 1 . . . . . . . . 4306 1 141 . 1 1 51 51 LEU N N 15 118.53 0.05 . 1 . . . . . . . . 4306 1 142 . 1 1 52 52 SER H H 1 8.36 0.04 . 1 . . . . . . . . 4306 1 143 . 1 1 52 52 SER CA C 13 61.48 0.35 . 1 . . . . . . . . 4306 1 144 . 1 1 52 52 SER N N 15 113.13 0.05 . 1 . . . . . . . . 4306 1 145 . 1 1 53 53 LEU H H 1 7.13 0.04 . 1 . . . . . . . . 4306 1 146 . 1 1 53 53 LEU CA C 13 57.75 0.35 . 1 . . . . . . . . 4306 1 147 . 1 1 53 53 LEU N N 15 124.11 0.05 . 1 . . . . . . . . 4306 1 148 . 1 1 54 54 LEU H H 1 7.37 0.04 . 1 . . . . . . . . 4306 1 149 . 1 1 54 54 LEU CA C 13 55.52 0.35 . 1 . . . . . . . . 4306 1 150 . 1 1 54 54 LEU N N 15 118.45 0.05 . 1 . . . . . . . . 4306 1 151 . 1 1 55 55 ALA H H 1 8.12 0.04 . 1 . . . . . . . . 4306 1 152 . 1 1 55 55 ALA CA C 13 54.08 0.35 . 1 . . . . . . . . 4306 1 153 . 1 1 55 55 ALA N N 15 119.41 0.05 . 1 . . . . . . . . 4306 1 154 . 1 1 56 56 ARG H H 1 7.53 0.04 . 1 . . . . . . . . 4306 1 155 . 1 1 56 56 ARG CA C 13 57.12 0.35 . 1 . . . . . . . . 4306 1 156 . 1 1 56 56 ARG N N 15 115.65 0.05 . 1 . . . . . . . . 4306 1 157 . 1 1 57 57 SER H H 1 7.88 0.04 . 1 . . . . . . . . 4306 1 158 . 1 1 57 57 SER CA C 13 57.93 0.35 . 1 . . . . . . . . 4306 1 159 . 1 1 57 57 SER N N 15 113.04 0.05 . 1 . . . . . . . . 4306 1 160 . 1 1 58 58 GLU H H 1 8.12 0.04 . 1 . . . . . . . . 4306 1 161 . 1 1 58 58 GLU CA C 13 57.5 0.35 . 1 . . . . . . . . 4306 1 162 . 1 1 58 58 GLU N N 15 122.39 0.05 . 1 . . . . . . . . 4306 1 163 . 1 1 59 59 LEU H H 1 8.25 0.04 . 1 . . . . . . . . 4306 1 164 . 1 1 59 59 LEU CA C 13 54.44 0.35 . 1 . . . . . . . . 4306 1 165 . 1 1 59 59 LEU N N 15 127.5 0.05 . 1 . . . . . . . . 4306 1 166 . 1 1 60 60 CYS H H 1 9.38 0.04 . 1 . . . . . . . . 4306 1 167 . 1 1 60 60 CYS CA C 13 56.85 0.35 . 1 . . . . . . . . 4306 1 168 . 1 1 60 60 CYS N N 15 119.54 0.05 . 1 . . . . . . . . 4306 1 169 . 1 1 61 61 VAL H H 1 7.8 0.04 . 1 . . . . . . . . 4306 1 170 . 1 1 61 61 VAL CA C 13 67.75 0.35 . 1 . . . . . . . . 4306 1 171 . 1 1 61 61 VAL N N 15 118.15 0.05 . 1 . . . . . . . . 4306 1 172 . 1 1 62 62 GLY H H 1 8.6 0.04 . 1 . . . . . . . . 4306 1 173 . 1 1 62 62 GLY CA C 13 46.19 0.35 . 1 . . . . . . . . 4306 1 174 . 1 1 62 62 GLY N N 15 108.3 0.05 . 1 . . . . . . . . 4306 1 175 . 1 1 63 63 ASP H H 1 8.09 0.04 . 1 . . . . . . . . 4306 1 176 . 1 1 63 63 ASP CA C 13 57.78 0.35 . 1 . . . . . . . . 4306 1 177 . 1 1 63 63 ASP N N 15 127.17 0.05 . 1 . . . . . . . . 4306 1 178 . 1 1 64 64 LEU H H 1 8.58 0.04 . 1 . . . . . . . . 4306 1 179 . 1 1 64 64 LEU CA C 13 58.59 0.35 . 1 . . . . . . . . 4306 1 180 . 1 1 64 64 LEU N N 15 121.28 0.05 . 1 . . . . . . . . 4306 1 181 . 1 1 65 65 ALA H H 1 8.26 0.04 . 1 . . . . . . . . 4306 1 182 . 1 1 65 65 ALA CA C 13 55.77 0.35 . 1 . . . . . . . . 4306 1 183 . 1 1 65 65 ALA N N 15 118.69 0.05 . 1 . . . . . . . . 4306 1 184 . 1 1 66 66 GLN H H 1 7.59 0.04 . 1 . . . . . . . . 4306 1 185 . 1 1 66 66 GLN CA C 13 58.75 0.35 . 1 . . . . . . . . 4306 1 186 . 1 1 66 66 GLN N N 15 115.46 0.05 . 1 . . . . . . . . 4306 1 187 . 1 1 67 67 ALA H H 1 8.21 0.04 . 1 . . . . . . . . 4306 1 188 . 1 1 67 67 ALA CA C 13 55.04 0.35 . 1 . . . . . . . . 4306 1 189 . 1 1 67 67 ALA N N 15 121.11 0.05 . 1 . . . . . . . . 4306 1 190 . 1 1 68 68 ILE H H 1 7.71 0.04 . 1 . . . . . . . . 4306 1 191 . 1 1 68 68 ILE CA C 13 60.65 0.35 . 1 . . . . . . . . 4306 1 192 . 1 1 68 68 ILE N N 15 110.73 0.05 . 1 . . . . . . . . 4306 1 193 . 1 1 69 69 GLY H H 1 8.12 0.04 . 1 . . . . . . . . 4306 1 194 . 1 1 69 69 GLY CA C 13 47.03 0.35 . 1 . . . . . . . . 4306 1 195 . 1 1 69 69 GLY N N 15 111.82 0.05 . 1 . . . . . . . . 4306 1 196 . 1 1 70 70 VAL H H 1 7.73 0.04 . 1 . . . . . . . . 4306 1 197 . 1 1 70 70 VAL CA C 13 59.18 0.35 . 1 . . . . . . . . 4306 1 198 . 1 1 70 70 VAL N N 15 113.06 0.05 . 1 . . . . . . . . 4306 1 199 . 1 1 71 71 SER H H 1 8.23 0.04 . 1 . . . . . . . . 4306 1 200 . 1 1 71 71 SER CA C 13 57.85 0.35 . 1 . . . . . . . . 4306 1 201 . 1 1 71 71 SER N N 15 114.94 0.05 . 1 . . . . . . . . 4306 1 202 . 1 1 72 72 GLU H H 1 9.17 0.04 . 1 . . . . . . . . 4306 1 203 . 1 1 72 72 GLU CA C 13 61.05 0.35 . 1 . . . . . . . . 4306 1 204 . 1 1 72 72 GLU N N 15 120.82 0.05 . 1 . . . . . . . . 4306 1 205 . 1 1 73 73 SER H H 1 8.45 0.04 . 1 . . . . . . . . 4306 1 206 . 1 1 73 73 SER CA C 13 61.54 0.35 . 1 . . . . . . . . 4306 1 207 . 1 1 73 73 SER N N 15 113.71 0.05 . 1 . . . . . . . . 4306 1 208 . 1 1 74 74 ALA H H 1 7.86 0.04 . 1 . . . . . . . . 4306 1 209 . 1 1 74 74 ALA CA C 13 55.49 0.35 . 1 . . . . . . . . 4306 1 210 . 1 1 74 74 ALA N N 15 126.01 0.05 . 1 . . . . . . . . 4306 1 211 . 1 1 75 75 VAL H H 1 8.08 0.04 . 1 . . . . . . . . 4306 1 212 . 1 1 75 75 VAL CA C 13 66.72 0.35 . 1 . . . . . . . . 4306 1 213 . 1 1 75 75 VAL N N 15 118.41 0.05 . 1 . . . . . . . . 4306 1 214 . 1 1 76 76 SER H H 1 8.47 0.04 . 1 . . . . . . . . 4306 1 215 . 1 1 76 76 SER CA C 13 62.15 0.35 . 1 . . . . . . . . 4306 1 216 . 1 1 76 76 SER N N 15 115.64 0.05 . 1 . . . . . . . . 4306 1 217 . 1 1 77 77 HIS H H 1 7.92 0.04 . 1 . . . . . . . . 4306 1 218 . 1 1 77 77 HIS CA C 13 59.70 0.35 . 1 . . . . . . . . 4306 1 219 . 1 1 77 77 HIS N N 15 120.07 0.05 . 1 . . . . . . . . 4306 1 220 . 1 1 78 78 GLN H H 1 7.72 0.04 . 1 . . . . . . . . 4306 1 221 . 1 1 78 78 GLN CA C 13 58.59 0.35 . 1 . . . . . . . . 4306 1 222 . 1 1 78 78 GLN N N 15 118.77 0.05 . 1 . . . . . . . . 4306 1 223 . 1 1 79 79 LEU H H 1 8.41 0.04 . 1 . . . . . . . . 4306 1 224 . 1 1 79 79 LEU CA C 13 57.35 0.35 . 1 . . . . . . . . 4306 1 225 . 1 1 79 79 LEU N N 15 117.57 0.05 . 1 . . . . . . . . 4306 1 226 . 1 1 80 80 ARG H H 1 7.83 0.04 . 1 . . . . . . . . 4306 1 227 . 1 1 80 80 ARG CA C 13 60.46 0.35 . 1 . . . . . . . . 4306 1 228 . 1 1 80 80 ARG N N 15 120.84 0.05 . 1 . . . . . . . . 4306 1 229 . 1 1 81 81 SER H H 1 7.72 0.04 . 1 . . . . . . . . 4306 1 230 . 1 1 81 81 SER CA C 13 62.25 0.35 . 1 . . . . . . . . 4306 1 231 . 1 1 81 81 SER N N 15 114.06 0.05 . 1 . . . . . . . . 4306 1 232 . 1 1 82 82 LEU H H 1 7.26 0.04 . 1 . . . . . . . . 4306 1 233 . 1 1 82 82 LEU CA C 13 57.48 0.35 . 1 . . . . . . . . 4306 1 234 . 1 1 82 82 LEU N N 15 118.22 0.05 . 1 . . . . . . . . 4306 1 235 . 1 1 83 83 ARG H H 1 8.87 0.04 . 1 . . . . . . . . 4306 1 236 . 1 1 83 83 ARG CA C 13 59.56 0.35 . 1 . . . . . . . . 4306 1 237 . 1 1 83 83 ARG N N 15 123.03 0.05 . 1 . . . . . . . . 4306 1 238 . 1 1 84 84 ASN H H 1 8.52 0.04 . 1 . . . . . . . . 4306 1 239 . 1 1 84 84 ASN CA C 13 56.22 0.35 . 1 . . . . . . . . 4306 1 240 . 1 1 84 84 ASN N N 15 120.66 0.05 . 1 . . . . . . . . 4306 1 241 . 1 1 85 85 LEU H H 1 7.32 0.04 . 1 . . . . . . . . 4306 1 242 . 1 1 85 85 LEU CA C 13 53.77 0.35 . 1 . . . . . . . . 4306 1 243 . 1 1 85 85 LEU N N 15 118.94 0.05 . 1 . . . . . . . . 4306 1 244 . 1 1 86 86 ARG H H 1 8.14 0.04 . 1 . . . . . . . . 4306 1 245 . 1 1 86 86 ARG CA C 13 57.74 0.35 . 1 . . . . . . . . 4306 1 246 . 1 1 86 86 ARG N N 15 111.26 0.05 . 1 . . . . . . . . 4306 1 247 . 1 1 87 87 LEU H H 1 8.7 0.04 . 1 . . . . . . . . 4306 1 248 . 1 1 87 87 LEU CA C 13 57.86 0.35 . 1 . . . . . . . . 4306 1 249 . 1 1 87 87 LEU N N 15 115.98 0.05 . 1 . . . . . . . . 4306 1 250 . 1 1 88 88 VAL H H 1 7.15 0.04 . 1 . . . . . . . . 4306 1 251 . 1 1 88 88 VAL CA C 13 57.81 0.35 . 1 . . . . . . . . 4306 1 252 . 1 1 88 88 VAL N N 15 106.94 0.05 . 1 . . . . . . . . 4306 1 253 . 1 1 89 89 SER H H 1 9.03 0.04 . 1 . . . . . . . . 4306 1 254 . 1 1 89 89 SER CA C 13 56.65 0.35 . 1 . . . . . . . . 4306 1 255 . 1 1 89 89 SER N N 15 116.02 0.05 . 1 . . . . . . . . 4306 1 256 . 1 1 90 90 TYR H H 1 7.9 0.04 . 1 . . . . . . . . 4306 1 257 . 1 1 90 90 TYR CA C 13 55.38 0.35 . 1 . . . . . . . . 4306 1 258 . 1 1 90 90 TYR N N 15 115.51 0.05 . 1 . . . . . . . . 4306 1 259 . 1 1 91 91 ARG H H 1 8.98 0.04 . 1 . . . . . . . . 4306 1 260 . 1 1 91 91 ARG CA C 13 54.93 0.35 . 1 . . . . . . . . 4306 1 261 . 1 1 91 91 ARG N N 15 118.49 0.05 . 1 . . . . . . . . 4306 1 262 . 1 1 92 92 LYS H H 1 9 0.04 . 1 . . . . . . . . 4306 1 263 . 1 1 92 92 LYS CA C 13 56.07 0.35 . 1 . . . . . . . . 4306 1 264 . 1 1 92 92 LYS N N 15 124.45 0.05 . 1 . . . . . . . . 4306 1 265 . 1 1 93 93 GLN H H 1 8.8 0.04 . 1 . . . . . . . . 4306 1 266 . 1 1 93 93 GLN CA C 13 56.19 0.35 . 1 . . . . . . . . 4306 1 267 . 1 1 93 93 GLN N N 15 126.25 0.05 . 1 . . . . . . . . 4306 1 268 . 1 1 94 94 GLY CA C 13 47.37 0.35 . 1 . . . . . . . . 4306 1 269 . 1 1 95 95 ARG H H 1 8.91 0.04 . 1 . . . . . . . . 4306 1 270 . 1 1 95 95 ARG CA C 13 55.94 0.35 . 1 . . . . . . . . 4306 1 271 . 1 1 95 95 ARG N N 15 124.08 0.05 . 1 . . . . . . . . 4306 1 272 . 1 1 96 96 HIS H H 1 7.93 0.04 . 1 . . . . . . . . 4306 1 273 . 1 1 96 96 HIS CA C 13 55.47 0.35 . 1 . . . . . . . . 4306 1 274 . 1 1 96 96 HIS N N 15 116.83 0.05 . 1 . . . . . . . . 4306 1 275 . 1 1 97 97 VAL H H 1 8.75 0.04 . 1 . . . . . . . . 4306 1 276 . 1 1 97 97 VAL CA C 13 62.29 0.35 . 1 . . . . . . . . 4306 1 277 . 1 1 97 97 VAL N N 15 125.01 0.05 . 1 . . . . . . . . 4306 1 278 . 1 1 98 98 TYR H H 1 8.95 0.04 . 1 . . . . . . . . 4306 1 279 . 1 1 98 98 TYR CA C 13 59.18 0.35 . 1 . . . . . . . . 4306 1 280 . 1 1 98 98 TYR N N 15 124.83 0.05 . 1 . . . . . . . . 4306 1 281 . 1 1 99 99 TYR H H 1 9.24 0.04 . 1 . . . . . . . . 4306 1 282 . 1 1 99 99 TYR CA C 13 57.67 0.35 . 1 . . . . . . . . 4306 1 283 . 1 1 99 99 TYR N N 15 123.78 0.05 . 1 . . . . . . . . 4306 1 284 . 1 1 100 100 GLN H H 1 8.43 0.04 . 1 . . . . . . . . 4306 1 285 . 1 1 100 100 GLN CA C 13 54.13 0.35 . 1 . . . . . . . . 4306 1 286 . 1 1 100 100 GLN N N 15 111.84 0.05 . 1 . . . . . . . . 4306 1 287 . 1 1 101 101 LEU H H 1 9.02 0.04 . 1 . . . . . . . . 4306 1 288 . 1 1 101 101 LEU CA C 13 56 0.35 . 1 . . . . . . . . 4306 1 289 . 1 1 101 101 LEU N N 15 120.26 0.05 . 1 . . . . . . . . 4306 1 290 . 1 1 102 102 GLN H H 1 8.05 0.04 . 1 . . . . . . . . 4306 1 291 . 1 1 102 102 GLN CA C 13 61.09 0.35 . 1 . . . . . . . . 4306 1 292 . 1 1 102 102 GLN N N 15 120.67 0.05 . 1 . . . . . . . . 4306 1 293 . 1 1 103 103 ASP H H 1 7.12 0.04 . 1 . . . . . . . . 4306 1 294 . 1 1 103 103 ASP CA C 13 52.94 0.35 . 1 . . . . . . . . 4306 1 295 . 1 1 103 103 ASP N N 15 106.45 0.05 . 1 . . . . . . . . 4306 1 296 . 1 1 104 104 HIS CA C 13 58.78 0.35 . 1 . . . . . . . . 4306 1 297 . 1 1 105 105 HIS H H 1 7.66 0.04 . 1 . . . . . . . . 4306 1 298 . 1 1 105 105 HIS CA C 13 59.60 0.35 . 1 . . . . . . . . 4306 1 299 . 1 1 105 105 HIS N N 15 119.66 0.05 . 1 . . . . . . . . 4306 1 300 . 1 1 106 106 ILE H H 1 7.60 0.04 . 1 . . . . . . . . 4306 1 301 . 1 1 106 106 ILE CA C 13 61.55 0.35 . 1 . . . . . . . . 4306 1 302 . 1 1 106 106 ILE N N 15 120.61 0.05 . 1 . . . . . . . . 4306 1 303 . 1 1 107 107 VAL H H 1 7.11 0.04 . 1 . . . . . . . . 4306 1 304 . 1 1 107 107 VAL CA C 13 66.83 0.35 . 1 . . . . . . . . 4306 1 305 . 1 1 107 107 VAL N N 15 119.07 0.05 . 1 . . . . . . . . 4306 1 306 . 1 1 108 108 ALA H H 1 7.99 0.04 . 1 . . . . . . . . 4306 1 307 . 1 1 108 108 ALA CA C 13 55.09 0.35 . 1 . . . . . . . . 4306 1 308 . 1 1 108 108 ALA N N 15 118.83 0.05 . 1 . . . . . . . . 4306 1 309 . 1 1 109 109 LEU H H 1 8.51 0.04 . 1 . . . . . . . . 4306 1 310 . 1 1 109 109 LEU CA C 13 59.95 0.35 . 1 . . . . . . . . 4306 1 311 . 1 1 109 109 LEU N N 15 122.13 0.05 . 1 . . . . . . . . 4306 1 312 . 1 1 110 110 TYR H H 1 8.14 0.04 . 1 . . . . . . . . 4306 1 313 . 1 1 110 110 TYR CA C 13 62.7 0.35 . 1 . . . . . . . . 4306 1 314 . 1 1 110 110 TYR N N 15 118.37 0.05 . 1 . . . . . . . . 4306 1 315 . 1 1 111 111 GLN H H 1 8.78 0.04 . 1 . . . . . . . . 4306 1 316 . 1 1 111 111 GLN CA C 13 59.05 0.35 . 1 . . . . . . . . 4306 1 317 . 1 1 111 111 GLN N N 15 116.86 0.05 . 1 . . . . . . . . 4306 1 318 . 1 1 112 112 ASN H H 1 8.37 0.04 . 1 . . . . . . . . 4306 1 319 . 1 1 112 112 ASN CA C 13 58.15 0.35 . 1 . . . . . . . . 4306 1 320 . 1 1 112 112 ASN N N 15 114.54 0.05 . 1 . . . . . . . . 4306 1 321 . 1 1 113 113 ALA H H 1 7.64 0.04 . 1 . . . . . . . . 4306 1 322 . 1 1 113 113 ALA CA C 13 55.52 0.35 . 1 . . . . . . . . 4306 1 323 . 1 1 113 113 ALA N N 15 120.52 0.05 . 1 . . . . . . . . 4306 1 324 . 1 1 114 114 LEU H H 1 8.08 0.04 . 1 . . . . . . . . 4306 1 325 . 1 1 114 114 LEU CA C 13 58.29 0.35 . 1 . . . . . . . . 4306 1 326 . 1 1 114 114 LEU N N 15 119.13 0.05 . 1 . . . . . . . . 4306 1 327 . 1 1 115 115 ASP H H 1 8.61 0.04 . 1 . . . . . . . . 4306 1 328 . 1 1 115 115 ASP CA C 13 57.21 0.35 . 1 . . . . . . . . 4306 1 329 . 1 1 115 115 ASP N N 15 118.23 0.05 . 1 . . . . . . . . 4306 1 330 . 1 1 116 116 HIS H H 1 7.29 0.04 . 1 . . . . . . . . 4306 1 331 . 1 1 116 116 HIS CA C 13 58.29 0.35 . 1 . . . . . . . . 4306 1 332 . 1 1 116 116 HIS N N 15 117.59 0.05 . 1 . . . . . . . . 4306 1 333 . 1 1 117 117 LEU H H 1 7.71 0.04 . 1 . . . . . . . . 4306 1 334 . 1 1 117 117 LEU CA C 13 57.61 0.35 . 1 . . . . . . . . 4306 1 335 . 1 1 117 117 LEU N N 15 120.75 0.05 . 1 . . . . . . . . 4306 1 336 . 1 1 118 118 GLN H H 1 7.65 0.04 . 1 . . . . . . . . 4306 1 337 . 1 1 118 118 GLN CA C 13 57.03 0.35 . 1 . . . . . . . . 4306 1 338 . 1 1 118 118 GLN N N 15 114.54 0.05 . 1 . . . . . . . . 4306 1 339 . 1 1 119 119 GLU H H 1 7.15 0.04 . 1 . . . . . . . . 4306 1 340 . 1 1 119 119 GLU CA C 13 57.42 0.35 . 1 . . . . . . . . 4306 1 341 . 1 1 119 119 GLU N N 15 118.4 0.05 . 1 . . . . . . . . 4306 1 342 . 1 1 120 120 CYS H H 1 7.83 0.04 . 1 . . . . . . . . 4306 1 343 . 1 1 120 120 CYS CA C 13 58.86 0.35 . 1 . . . . . . . . 4306 1 344 . 1 1 120 120 CYS N N 15 117.42 0.05 . 1 . . . . . . . . 4306 1 345 . 1 1 121 121 ARG H H 1 7.77 0.04 . 1 . . . . . . . . 4306 1 346 . 1 1 121 121 ARG CA C 13 57.69 0.35 . 1 . . . . . . . . 4306 1 347 . 1 1 121 121 ARG N N 15 127.93 0.05 . 1 . . . . . . . . 4306 1 stop_ save_