data_19273 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19273 _Entry.Title ; Structural characterization of E. coli ISC-type Ferredoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-05-28 _Entry.Accession_date 2013-05-28 _Entry.Last_release_date 2014-02-13 _Entry.Original_release_date 2014-02-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Salvatore Adinolfi . . . 19273 2 Clara Iannuzi . . . 19273 3 Geoff Kelly . . . 19273 4 Alain Oregioni . . . 19273 5 Stephen Martin . . . 19273 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19273 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19273 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 241 19273 '15N chemical shifts' 81 19273 '1H chemical shifts' 81 19273 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 . . 2014-02-13 2013-05-28 original author . 19273 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19273 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24265733 _Citation.Full_citation . _Citation.Title 'Cluster and fold stability of E. coli ISC-type ferredoxin.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 8 _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 e78948 _Citation.Page_last e78948 _Citation.Year 2013 _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 Robert Yan . . . 19273 1 2 Salvatore Adinolfi . . . 19273 1 3 Clara Iannuzzi . . . 19273 1 4 Geoff Kelly . . . 19273 1 5 Alain Oregioni . . . 19273 1 6 Stephen Martin . . . 19273 1 7 Annalisa Pastore . . . 19273 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Ferredoxin 19273 1 'Fe-S cluster' 19273 1 Frataxin 19273 1 'Friedreich's Ataxia' 19273 1 'NMR assignments' 19273 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19273 _Assembly.ID 1 _Assembly.Name holo-Ferredoxin _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 12833.92 _Assembly.Enzyme_commission_number . _Assembly.Details '[2Fe-2S] cluster containing ferredoxin in oxidised state' _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 holo--Ferredoxin 1 $holo-Ferredoxin A . yes native no no . . . 19273 1 2 '2FE 2S' 2 $entity_FES . . no native no no . . . 19273 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 1I7H . . X-ray 1.7 'structure of the protein assigned in this study' . 19273 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_holo-Ferredoxin _Entity.Sf_category entity _Entity.Sf_framecode holo-Ferredoxin _Entity.Entry_ID 19273 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name holo-Ferredoxin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; QGAMAPKIVILPHQDLCPDG AVLEANSGETILDAALRNGI EIEHACEKSCACTTCHCIVR EGFDSLPESSEQEDDMLDKA WGLEPESRLSCQARVTDEDL VVEIPRYTINHAREH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues -3 to 1 represent vector encoded sequence after cleavage with TEV' _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 115 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12658.1 _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 18991 . ferredoxin . . . . . 95.65 111 100.00 100.00 2.16e-73 . . . . 19273 1 2 no BMRB 18992 . ferredoxin . . . . . 95.65 111 100.00 100.00 2.16e-73 . . . . 19273 1 3 no PDB 1I7H . "Crystal Sturcuture Of Fdx" . . . . . 95.65 111 100.00 100.00 2.16e-73 . . . . 19273 1 4 no DBJ BAA16415 . "[2Fe-2S] ferredoxin [Escherichia coli str. K12 substr. W3110]" . . . . . 95.65 111 100.00 100.00 2.16e-73 . . . . 19273 1 5 no DBJ BAB36814 . "[2FE-2S] ferredoxin [Escherichia coli O157:H7 str. Sakai]" . . . . . 95.65 111 100.00 100.00 2.16e-73 . . . . 19273 1 6 no DBJ BAG78335 . "ferredoxin [Escherichia coli SE11]" . . . . . 95.65 111 100.00 100.00 2.16e-73 . . . . 19273 1 7 no DBJ BAI26770 . "[2Fe-2S] ferredoxin [Escherichia coli O26:H11 str. 11368]" . . . . . 95.65 111 100.00 100.00 2.16e-73 . . . . 19273 1 8 no DBJ BAI31799 . "[2Fe-2S] ferredoxin [Escherichia coli O103:H2 str. 12009]" . . . . . 95.65 111 100.00 100.00 2.16e-73 . . . . 19273 1 9 no EMBL CAP76977 . "2Fe-2S ferredoxin [Escherichia coli LF82]" . . . . . 95.65 111 99.09 99.09 1.11e-72 . . . . 19273 1 10 no EMBL CAQ32898 . "reduced ferredoxin [Escherichia coli BL21(DE3)]" . . . . . 95.65 111 100.00 100.00 2.16e-73 . . . . 19273 1 11 no EMBL CAQ88191 . "[2Fe-2S] ferredoxin [Escherichia fergusonii ATCC 35469]" . . . . . 95.65 111 99.09 99.09 1.11e-72 . . . . 19273 1 12 no EMBL CAQ99416 . "[2Fe-2S] ferredoxin [Escherichia coli IAI1]" . . . . . 95.65 111 100.00 100.00 2.16e-73 . . . . 19273 1 13 no EMBL CAR03967 . "[2Fe-2S] ferredoxin [Escherichia coli S88]" . . . . . 95.65 111 99.09 99.09 1.11e-72 . . . . 19273 1 14 no GB AAA23755 . "ferredoxin [Escherichia coli]" . . . . . 95.65 111 100.00 100.00 2.16e-73 . . . . 19273 1 15 no GB AAC75578 . "[2Fe-2S] ferredoxin [Escherichia coli str. K-12 substr. MG1655]" . . . . . 95.65 111 100.00 100.00 2.16e-73 . . . . 19273 1 16 no GB AAG57639 . "[2FE-2S] ferredoxin, electron carrer protein [Escherichia coli O157:H7 str. EDL933]" . . . . . 95.65 111 100.00 100.00 2.16e-73 . . . . 19273 1 17 no GB AAN44071 . "[2FE-2S] ferredoxin, electron carrer protein [Shigella flexneri 2a str. 301]" . . . . . 95.65 111 100.00 100.00 2.16e-73 . . . . 19273 1 18 no GB AAN81500 . "Ferredoxin, 2Fe-2S [Escherichia coli CFT073]" . . . . . 95.65 111 98.18 99.09 2.60e-72 . . . . 19273 1 19 no REF NP_311418 . "[2FE-2S] ferredoxin [Escherichia coli O157:H7 str. Sakai]" . . . . . 95.65 111 100.00 100.00 2.16e-73 . . . . 19273 1 20 no REF NP_417020 . "[2Fe-2S] ferredoxin [Escherichia coli str. K-12 substr. MG1655]" . . . . . 95.65 111 100.00 100.00 2.16e-73 . . . . 19273 1 21 no REF NP_708364 . "[2FE-2S] ferredoxin electron carrer protein [Shigella flexneri 2a str. 301]" . . . . . 95.65 111 100.00 100.00 2.16e-73 . . . . 19273 1 22 no REF WP_001124467 . "MULTISPECIES: (2Fe-2S) ferredoxin [Escherichia]" . . . . . 95.65 111 99.09 99.09 1.51e-72 . . . . 19273 1 23 no REF WP_001124468 . "(2Fe-2S) ferredoxin [Escherichia coli]" . . . . . 95.65 111 98.18 99.09 3.90e-72 . . . . 19273 1 24 no SP P0A9R4 . "RecName: Full=2Fe-2S ferredoxin" . . . . . 95.65 111 100.00 100.00 2.16e-73 . . . . 19273 1 25 no SP P0A9R5 . "RecName: Full=2Fe-2S ferredoxin" . . . . . 95.65 111 100.00 100.00 2.16e-73 . . . . 19273 1 26 no SP P0A9R6 . "RecName: Full=2Fe-2S ferredoxin" . . . . . 95.65 111 100.00 100.00 2.16e-73 . . . . 19273 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Ferredoxin are iron-sulfur proteins that transfer electrons in a wide variety of metabolic reactions. Although the function of this ferredoxin is unknown it is probable that it has a role as a cellular electron transfer protein. Involved in the in vivo assembly of the Fe-S clusters in a wide variety of iron-sulfur proteins. ; 19273 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 -3 GLN . 19273 1 2 -2 GLY . 19273 1 3 -1 ALA . 19273 1 4 0 MET . 19273 1 5 1 ALA . 19273 1 6 2 PRO . 19273 1 7 3 LYS . 19273 1 8 4 ILE . 19273 1 9 5 VAL . 19273 1 10 6 ILE . 19273 1 11 7 LEU . 19273 1 12 8 PRO . 19273 1 13 9 HIS . 19273 1 14 10 GLN . 19273 1 15 11 ASP . 19273 1 16 12 LEU . 19273 1 17 13 CYS . 19273 1 18 14 PRO . 19273 1 19 15 ASP . 19273 1 20 16 GLY . 19273 1 21 17 ALA . 19273 1 22 18 VAL . 19273 1 23 19 LEU . 19273 1 24 20 GLU . 19273 1 25 21 ALA . 19273 1 26 22 ASN . 19273 1 27 23 SER . 19273 1 28 24 GLY . 19273 1 29 25 GLU . 19273 1 30 26 THR . 19273 1 31 27 ILE . 19273 1 32 28 LEU . 19273 1 33 29 ASP . 19273 1 34 30 ALA . 19273 1 35 31 ALA . 19273 1 36 32 LEU . 19273 1 37 33 ARG . 19273 1 38 34 ASN . 19273 1 39 35 GLY . 19273 1 40 36 ILE . 19273 1 41 37 GLU . 19273 1 42 38 ILE . 19273 1 43 39 GLU . 19273 1 44 40 HIS . 19273 1 45 41 ALA . 19273 1 46 42 CYS . 19273 1 47 43 GLU . 19273 1 48 44 LYS . 19273 1 49 45 SER . 19273 1 50 46 CYS . 19273 1 51 47 ALA . 19273 1 52 48 CYS . 19273 1 53 49 THR . 19273 1 54 50 THR . 19273 1 55 51 CYS . 19273 1 56 52 HIS . 19273 1 57 53 CYS . 19273 1 58 54 ILE . 19273 1 59 55 VAL . 19273 1 60 56 ARG . 19273 1 61 57 GLU . 19273 1 62 58 GLY . 19273 1 63 59 PHE . 19273 1 64 60 ASP . 19273 1 65 61 SER . 19273 1 66 62 LEU . 19273 1 67 63 PRO . 19273 1 68 64 GLU . 19273 1 69 65 SER . 19273 1 70 66 SER . 19273 1 71 67 GLU . 19273 1 72 68 GLN . 19273 1 73 69 GLU . 19273 1 74 70 ASP . 19273 1 75 71 ASP . 19273 1 76 72 MET . 19273 1 77 73 LEU . 19273 1 78 74 ASP . 19273 1 79 75 LYS . 19273 1 80 76 ALA . 19273 1 81 77 TRP . 19273 1 82 78 GLY . 19273 1 83 79 LEU . 19273 1 84 80 GLU . 19273 1 85 81 PRO . 19273 1 86 82 GLU . 19273 1 87 83 SER . 19273 1 88 84 ARG . 19273 1 89 85 LEU . 19273 1 90 86 SER . 19273 1 91 87 CYS . 19273 1 92 88 GLN . 19273 1 93 89 ALA . 19273 1 94 90 ARG . 19273 1 95 91 VAL . 19273 1 96 92 THR . 19273 1 97 93 ASP . 19273 1 98 94 GLU . 19273 1 99 95 ASP . 19273 1 100 96 LEU . 19273 1 101 97 VAL . 19273 1 102 98 VAL . 19273 1 103 99 GLU . 19273 1 104 100 ILE . 19273 1 105 101 PRO . 19273 1 106 102 ARG . 19273 1 107 103 TYR . 19273 1 108 104 THR . 19273 1 109 105 ILE . 19273 1 110 106 ASN . 19273 1 111 107 HIS . 19273 1 112 108 ALA . 19273 1 113 109 ARG . 19273 1 114 110 GLU . 19273 1 115 111 HIS . 19273 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 . GLN 1 1 19273 1 . GLY 2 2 19273 1 . ALA 3 3 19273 1 . MET 4 4 19273 1 . ALA 5 5 19273 1 . PRO 6 6 19273 1 . LYS 7 7 19273 1 . ILE 8 8 19273 1 . VAL 9 9 19273 1 . ILE 10 10 19273 1 . LEU 11 11 19273 1 . PRO 12 12 19273 1 . HIS 13 13 19273 1 . GLN 14 14 19273 1 . ASP 15 15 19273 1 . LEU 16 16 19273 1 . CYS 17 17 19273 1 . PRO 18 18 19273 1 . ASP 19 19 19273 1 . GLY 20 20 19273 1 . ALA 21 21 19273 1 . VAL 22 22 19273 1 . LEU 23 23 19273 1 . GLU 24 24 19273 1 . ALA 25 25 19273 1 . ASN 26 26 19273 1 . SER 27 27 19273 1 . GLY 28 28 19273 1 . GLU 29 29 19273 1 . THR 30 30 19273 1 . ILE 31 31 19273 1 . LEU 32 32 19273 1 . ASP 33 33 19273 1 . ALA 34 34 19273 1 . ALA 35 35 19273 1 . LEU 36 36 19273 1 . ARG 37 37 19273 1 . ASN 38 38 19273 1 . GLY 39 39 19273 1 . ILE 40 40 19273 1 . GLU 41 41 19273 1 . ILE 42 42 19273 1 . GLU 43 43 19273 1 . HIS 44 44 19273 1 . ALA 45 45 19273 1 . CYS 46 46 19273 1 . GLU 47 47 19273 1 . LYS 48 48 19273 1 . SER 49 49 19273 1 . CYS 50 50 19273 1 . ALA 51 51 19273 1 . CYS 52 52 19273 1 . THR 53 53 19273 1 . THR 54 54 19273 1 . CYS 55 55 19273 1 . HIS 56 56 19273 1 . CYS 57 57 19273 1 . ILE 58 58 19273 1 . VAL 59 59 19273 1 . ARG 60 60 19273 1 . GLU 61 61 19273 1 . GLY 62 62 19273 1 . PHE 63 63 19273 1 . ASP 64 64 19273 1 . SER 65 65 19273 1 . LEU 66 66 19273 1 . PRO 67 67 19273 1 . GLU 68 68 19273 1 . SER 69 69 19273 1 . SER 70 70 19273 1 . GLU 71 71 19273 1 . GLN 72 72 19273 1 . GLU 73 73 19273 1 . ASP 74 74 19273 1 . ASP 75 75 19273 1 . MET 76 76 19273 1 . LEU 77 77 19273 1 . ASP 78 78 19273 1 . LYS 79 79 19273 1 . ALA 80 80 19273 1 . TRP 81 81 19273 1 . GLY 82 82 19273 1 . LEU 83 83 19273 1 . GLU 84 84 19273 1 . PRO 85 85 19273 1 . GLU 86 86 19273 1 . SER 87 87 19273 1 . ARG 88 88 19273 1 . LEU 89 89 19273 1 . SER 90 90 19273 1 . CYS 91 91 19273 1 . GLN 92 92 19273 1 . ALA 93 93 19273 1 . ARG 94 94 19273 1 . VAL 95 95 19273 1 . THR 96 96 19273 1 . ASP 97 97 19273 1 . GLU 98 98 19273 1 . ASP 99 99 19273 1 . LEU 100 100 19273 1 . VAL 101 101 19273 1 . VAL 102 102 19273 1 . GLU 103 103 19273 1 . ILE 104 104 19273 1 . PRO 105 105 19273 1 . ARG 106 106 19273 1 . TYR 107 107 19273 1 . THR 108 108 19273 1 . ILE 109 109 19273 1 . ASN 110 110 19273 1 . HIS 111 111 19273 1 . ALA 112 112 19273 1 . ARG 113 113 19273 1 . GLU 114 114 19273 1 . HIS 115 115 19273 1 stop_ save_ save_entity_FES _Entity.Sf_category entity _Entity.Sf_framecode entity_FES _Entity.Entry_ID 19273 _Entity.ID 2 _Entity.BMRB_code FES _Entity.Name 'FE2/S2 (INORGANIC) CLUSTER' _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID FES _Entity.Nonpolymer_comp_label $chem_comp_FES _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 175.820 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'FE2/S2 (INORGANIC) CLUSTER' BMRB 19273 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FE2/S2 (INORGANIC) CLUSTER' BMRB 19273 2 FES 'Three letter code' 19273 2 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 1 FES $chem_comp_FES 19273 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 FES FE1 19273 2 2 1 FES FE2 19273 2 3 1 FES S1 19273 2 4 1 FES S2 19273 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 19273 _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 $holo-Ferredoxin . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 19273 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 19273 _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 $holo-Ferredoxin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-24 . . . . . . 19273 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FES _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FES _Chem_comp.Entry_ID 19273 _Chem_comp.ID FES _Chem_comp.Provenance PDB _Chem_comp.Name 'FE2/S2 (INORGANIC) CLUSTER' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FES _Chem_comp.PDB_code FES _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FES _Chem_comp.Number_atoms_all 4 _Chem_comp.Number_atoms_nh 4 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/2Fe.2S _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 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'Fe2 S2' _Chem_comp.Formula_weight 175.820 _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 1CZP _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 [Fe]1S[Fe]S1 SMILES ACDLabs 10.04 19273 FES InChI=1S/2Fe.2S InChI InChI 1.03 19273 FES NIXDOXVAJZFRNF-UHFFFAOYSA-N InChIKey InChI 1.03 19273 FES S1[Fe]S[Fe]1 SMILES CACTVS 3.341 19273 FES S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 19273 FES S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 19273 FES S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19273 FES 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 1,3-dithia-2$l^{2},4$l^{2}-diferracyclobutane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19273 FES di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 19273 FES 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 FE1 FE1 FE1 FE1 . FE . . N 0 . . . 0 no no . . . . 16.237 . 5.409 . 27.398 . 0.000 -0.213 -1.531 1 . 19273 FES FE2 FE2 FE2 FE2 . FE . . N 0 . . . 0 no no . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 2 . 19273 FES S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 3 . 19273 FES S2 S2 S2 S2 . S . . N 0 . . . 1 no no . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 4 . 19273 FES stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE1 S1 no N 1 . 19273 FES 2 . SING FE1 S2 no N 2 . 19273 FES 3 . SING FE2 S1 no N 3 . 19273 FES 4 . SING FE2 S2 no N 4 . 19273 FES stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19273 _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 holo-Ferredoxin '[U-99% 13C; U-99% 15N]' . . 1 $holo-Ferredoxin . . 0.5 . . mM . . . . 19273 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 19273 1 3 'sodium chloride' 'natural abundance' . . . . . . 500 . . mM . . . . 19273 1 4 TCEP 'natural abundance' . . . . . . 20 . . mM . . . . 19273 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19273 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19273 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19273 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 500 . mM 19273 1 pH 8 . pH 19273 1 pressure 1 . atm 19273 1 temperature 298 . K 19273 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 19273 _Software.ID 1 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 19273 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19273 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19273 _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' . . 19273 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19273 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19273 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19273 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19273 3 stop_ save_ save_MARS _Software.Sf_category software _Software.Sf_framecode MARS _Software.Entry_ID 19273 _Software.ID 4 _Software.Name MARS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'oung-sang Jung , Markus Zweckstetter' . . 19273 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19273 4 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 19273 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance 1' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19273 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance3 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 19273 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker 'Avance 1' . 600 . . . 19273 1 2 spectrometer_2 Bruker Avance3 . 700 . . . 19273 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 19273 _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 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19273 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19273 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19273 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19273 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19273 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 19273 _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 water water . . . . ppm 4.77 na indirect 0.251449530 . . . . . . . . . 19273 1 H 1 water water . . . . ppm 4.77 internal direct 1.000000000 . . . . . . . . . 19273 1 N 15 water water . . . . ppm 4.77 na indirect 0.101329118 . . . . . . . . . 19273 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_assignments_fdx _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assignments_fdx _Assigned_chem_shift_list.Entry_ID 19273 _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' . . . 19273 1 2 '3D CBCA(CO)NH' . . . 19273 1 3 '3D HNCACB' . . . 19273 1 4 '3D HNCO' . . . 19273 1 5 '3D HN(CA)CO' . . . 19273 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 MET H H 1 8.392 . . 1 . . . . 0 MET HN . 19273 1 2 . 1 1 4 4 MET C C 13 175.423 . . 1 . . . . 0 MET C . 19273 1 3 . 1 1 4 4 MET CA C 13 55.454 . . 1 . . . . 0 MET CA . 19273 1 4 . 1 1 4 4 MET CB C 13 32.864 . . 1 . . . . 0 MET CB . 19273 1 5 . 1 1 4 4 MET N N 15 118.968 . . 1 . . . . 0 MET N . 19273 1 6 . 1 1 5 5 ALA H H 1 8.213 . . 1 . . . . 1 ALA HN . 19273 1 7 . 1 1 5 5 ALA C C 13 174.490 . . 1 . . . . 1 ALA C . 19273 1 8 . 1 1 5 5 ALA CA C 13 50.443 . . 1 . . . . 1 ALA CA . 19273 1 9 . 1 1 5 5 ALA CB C 13 18.508 . . 1 . . . . 1 ALA CB . 19273 1 10 . 1 1 5 5 ALA N N 15 126.540 . . 1 . . . . 1 ALA N . 19273 1 11 . 1 1 7 7 LYS H H 1 8.600 . . 1 . . . . 3 LYS HN . 19273 1 12 . 1 1 7 7 LYS C C 13 176.112 . . 1 . . . . 3 LYS C . 19273 1 13 . 1 1 7 7 LYS CA C 13 54.349 . . 1 . . . . 3 LYS CA . 19273 1 14 . 1 1 7 7 LYS CB C 13 34.985 . . 1 . . . . 3 LYS CB . 19273 1 15 . 1 1 7 7 LYS N N 15 119.950 . . 1 . . . . 3 LYS N . 19273 1 16 . 1 1 8 8 ILE H H 1 8.882 . . 1 . . . . 4 ILE HN . 19273 1 17 . 1 1 8 8 ILE C C 13 174.855 . . 1 . . . . 4 ILE C . 19273 1 18 . 1 1 8 8 ILE CA C 13 60.549 . . 1 . . . . 4 ILE CA . 19273 1 19 . 1 1 8 8 ILE CB C 13 41.015 . . 1 . . . . 4 ILE CB . 19273 1 20 . 1 1 8 8 ILE N N 15 118.466 . . 1 . . . . 4 ILE N . 19273 1 21 . 1 1 9 9 VAL H H 1 8.780 . . 1 . . . . 5 VAL HN . 19273 1 22 . 1 1 9 9 VAL C C 13 174.997 . . 1 . . . . 5 VAL C . 19273 1 23 . 1 1 9 9 VAL CA C 13 61.908 . . 1 . . . . 5 VAL CA . 19273 1 24 . 1 1 9 9 VAL CB C 13 33.031 . . 1 . . . . 5 VAL CB . 19273 1 25 . 1 1 9 9 VAL N N 15 129.371 . . 1 . . . . 5 VAL N . 19273 1 26 . 1 1 10 10 ILE H H 1 9.292 . . 1 . . . . 6 ILE HN . 19273 1 27 . 1 1 10 10 ILE C C 13 177.268 . . 1 . . . . 6 ILE C . 19273 1 28 . 1 1 10 10 ILE CA C 13 58.766 . . 1 . . . . 6 ILE CA . 19273 1 29 . 1 1 10 10 ILE CB C 13 37.278 . . 1 . . . . 6 ILE CB . 19273 1 30 . 1 1 10 10 ILE N N 15 128.053 . . 1 . . . . 6 ILE N . 19273 1 31 . 1 1 11 11 LEU H H 1 8.500 . . 1 . . . . 7 LEU HN . 19273 1 32 . 1 1 11 11 LEU C C 13 174.389 . . 1 . . . . 7 LEU C . 19273 1 33 . 1 1 11 11 LEU CA C 13 54.434 . . 1 . . . . 7 LEU CA . 19273 1 34 . 1 1 11 11 LEU CB C 13 39.826 . . 1 . . . . 7 LEU CB . 19273 1 35 . 1 1 11 11 LEU N N 15 128.300 . . 1 . . . . 7 LEU N . 19273 1 36 . 1 1 15 15 ASP H H 1 8.439 . . 1 . . . . 11 ASP HN . 19273 1 37 . 1 1 15 15 ASP C C 13 177.593 . . 1 . . . . 11 ASP C . 19273 1 38 . 1 1 15 15 ASP CA C 13 55.878 . . 1 . . . . 11 ASP CA . 19273 1 39 . 1 1 15 15 ASP CB C 13 43.648 . . 1 . . . . 11 ASP CB . 19273 1 40 . 1 1 15 15 ASP N N 15 114.940 . . 1 . . . . 11 ASP N . 19273 1 41 . 1 1 16 16 LEU H H 1 9.233 . . 1 . . . . 12 LEU HN . 19273 1 42 . 1 1 16 16 LEU C C 13 178.749 . . 1 . . . . 12 LEU C . 19273 1 43 . 1 1 16 16 LEU CA C 13 56.643 . . 1 . . . . 12 LEU CA . 19273 1 44 . 1 1 16 16 LEU CB C 13 44.242 . . 1 . . . . 12 LEU CB . 19273 1 45 . 1 1 16 16 LEU N N 15 119.694 . . 1 . . . . 12 LEU N . 19273 1 46 . 1 1 17 17 CYS H H 1 8.446 . . 1 . . . . 13 CYS HN . 19273 1 47 . 1 1 17 17 CYS C C 13 174.903 . . 1 . . . . 13 CYS C . 19273 1 48 . 1 1 17 17 CYS CA C 13 55.266 . . 1 . . . . 13 CYS CA . 19273 1 49 . 1 1 17 17 CYS CB C 13 25.370 . . 1 . . . . 13 CYS CB . 19273 1 50 . 1 1 17 17 CYS N N 15 109.674 . . 1 . . . . 13 CYS N . 19273 1 51 . 1 1 19 19 ASP H H 1 8.701 . . 1 . . . . 15 ASP HN . 19273 1 52 . 1 1 19 19 ASP C C 13 177.694 . . 1 . . . . 15 ASP C . 19273 1 53 . 1 1 19 19 ASP CA C 13 53.840 . . 1 . . . . 15 ASP CA . 19273 1 54 . 1 1 19 19 ASP CB C 13 42.034 . . 1 . . . . 15 ASP CB . 19273 1 55 . 1 1 19 19 ASP N N 15 115.044 . . 1 . . . . 15 ASP N . 19273 1 56 . 1 1 20 20 GLY H H 1 8.013 . . 1 . . . . 16 GLY HN . 19273 1 57 . 1 1 20 20 GLY C C 13 171.671 . . 1 . . . . 16 GLY C . 19273 1 58 . 1 1 20 20 GLY CA C 13 44.582 . . 1 . . . . 16 GLY CA . 19273 1 59 . 1 1 20 20 GLY N N 15 108.585 . . 1 . . . . 16 GLY N . 19273 1 60 . 1 1 21 21 ALA H H 1 8.623 . . 1 . . . . 17 ALA HN . 19273 1 61 . 1 1 21 21 ALA C C 13 175.119 . . 1 . . . . 17 ALA C . 19273 1 62 . 1 1 21 21 ALA CA C 13 52.566 . . 1 . . . . 17 ALA CA . 19273 1 63 . 1 1 21 21 ALA CB C 13 23.006 . . 1 . . . . 17 ALA CB . 19273 1 64 . 1 1 21 21 ALA N N 15 120.037 . . 1 . . . . 17 ALA N . 19273 1 65 . 1 1 22 22 VAL H H 1 8.453 . . 1 . . . . 18 VAL HN . 19273 1 66 . 1 1 22 22 VAL C C 13 174.794 . . 1 . . . . 18 VAL C . 19273 1 67 . 1 1 22 22 VAL CA C 13 62.418 . . 1 . . . . 18 VAL CA . 19273 1 68 . 1 1 22 22 VAL CB C 13 33.116 . . 1 . . . . 18 VAL CB . 19273 1 69 . 1 1 22 22 VAL N N 15 120.477 . . 1 . . . . 18 VAL N . 19273 1 70 . 1 1 23 23 LEU H H 1 9.404 . . 1 . . . . 19 LEU HN . 19273 1 71 . 1 1 23 23 LEU C C 13 175.894 . . 1 . . . . 19 LEU C . 19273 1 72 . 1 1 23 23 LEU CA C 13 52.906 . . 1 . . . . 19 LEU CA . 19273 1 73 . 1 1 23 23 LEU CB C 13 43.053 . . 1 . . . . 19 LEU CB . 19273 1 74 . 1 1 23 23 LEU N N 15 126.516 . . 1 . . . . 19 LEU N . 19273 1 75 . 1 1 24 24 GLU H H 1 8.495 . . 1 . . . . 20 GLU HN . 19273 1 76 . 1 1 24 24 GLU C C 13 175.180 . . 1 . . . . 20 GLU C . 19273 1 77 . 1 1 24 24 GLU CA C 13 56.218 . . 1 . . . . 20 GLU CA . 19273 1 78 . 1 1 24 24 GLU CB C 13 30.144 . . 1 . . . . 20 GLU CB . 19273 1 79 . 1 1 24 24 GLU N N 15 121.670 . . 1 . . . . 20 GLU N . 19273 1 80 . 1 1 25 25 ALA H H 1 8.591 . . 1 . . . . 21 ALA HN . 19273 1 81 . 1 1 25 25 ALA C C 13 174.713 . . 1 . . . . 21 ALA C . 19273 1 82 . 1 1 25 25 ALA CA C 13 50.443 . . 1 . . . . 21 ALA CA . 19273 1 83 . 1 1 25 25 ALA CB C 13 21.820 . . 1 . . . . 21 ALA CB . 19273 1 84 . 1 1 25 25 ALA N N 15 128.511 . . 1 . . . . 21 ALA N . 19273 1 85 . 1 1 26 26 ASN H H 1 8.642 . . 1 . . . . 22 ASN HN . 19273 1 86 . 1 1 26 26 ASN C C 13 175.038 . . 1 . . . . 22 ASN C . 19273 1 87 . 1 1 26 26 ASN CA C 13 51.462 . . 1 . . . . 22 ASN CA . 19273 1 88 . 1 1 26 26 ASN CB C 13 40.421 . . 1 . . . . 22 ASN CB . 19273 1 89 . 1 1 26 26 ASN N N 15 116.394 . . 1 . . . . 22 ASN N . 19273 1 90 . 1 1 27 27 SER H H 1 8.703 . . 1 . . . . 23 SER HN . 19273 1 91 . 1 1 27 27 SER C C 13 175.078 . . 1 . . . . 23 SER C . 19273 1 92 . 1 1 27 27 SER CA C 13 60.974 . . 1 . . . . 23 SER CA . 19273 1 93 . 1 1 27 27 SER CB C 13 62.843 . . 1 . . . . 23 SER CB . 19273 1 94 . 1 1 27 27 SER N N 15 116.554 . . 1 . . . . 23 SER N . 19273 1 95 . 1 1 28 28 GLY H H 1 9.038 . . 1 . . . . 24 GLY HN . 19273 1 96 . 1 1 28 28 GLY C C 13 173.598 . . 1 . . . . 24 GLY C . 19273 1 97 . 1 1 28 28 GLY CA C 13 45.432 . . 1 . . . . 24 GLY CA . 19273 1 98 . 1 1 28 28 GLY N N 15 116.154 . . 1 . . . . 24 GLY N . 19273 1 99 . 1 1 29 29 GLU H H 1 7.910 . . 1 . . . . 25 GLU HN . 19273 1 100 . 1 1 29 29 GLU C C 13 175.524 . . 1 . . . . 25 GLU C . 19273 1 101 . 1 1 29 29 GLU CA C 13 55.029 . . 1 . . . . 25 GLU CA . 19273 1 102 . 1 1 29 29 GLU CB C 13 31.672 . . 1 . . . . 25 GLU CB . 19273 1 103 . 1 1 29 29 GLU N N 15 122.813 . . 1 . . . . 25 GLU N . 19273 1 104 . 1 1 30 30 THR H H 1 8.648 . . 1 . . . . 26 THR HN . 19273 1 105 . 1 1 30 30 THR C C 13 176.052 . . 1 . . . . 26 THR C . 19273 1 106 . 1 1 30 30 THR CA C 13 60.804 . . 1 . . . . 26 THR CA . 19273 1 107 . 1 1 30 30 THR CB C 13 70.741 . . 1 . . . . 26 THR CB . 19273 1 108 . 1 1 30 30 THR N N 15 111.581 . . 1 . . . . 26 THR N . 19273 1 109 . 1 1 31 31 ILE H H 1 8.269 . . 1 . . . . 27 ILE HN . 19273 1 110 . 1 1 31 31 ILE C C 13 177.086 . . 1 . . . . 27 ILE C . 19273 1 111 . 1 1 31 31 ILE CA C 13 65.900 . . 1 . . . . 27 ILE CA . 19273 1 112 . 1 1 31 31 ILE CB C 13 38.892 . . 1 . . . . 27 ILE CB . 19273 1 113 . 1 1 31 31 ILE N N 15 119.186 . . 1 . . . . 27 ILE N . 19273 1 114 . 1 1 32 32 LEU H H 1 7.682 . . 1 . . . . 28 LEU HN . 19273 1 115 . 1 1 32 32 LEU C C 13 177.289 . . 1 . . . . 28 LEU C . 19273 1 116 . 1 1 32 32 LEU CA C 13 58.002 . . 1 . . . . 28 LEU CA . 19273 1 117 . 1 1 32 32 LEU CB C 13 40.505 . . 1 . . . . 28 LEU CB . 19273 1 118 . 1 1 32 32 LEU N N 15 116.052 . . 1 . . . . 28 LEU N . 19273 1 119 . 1 1 33 33 ASP H H 1 8.230 . . 1 . . . . 29 ASP HN . 19273 1 120 . 1 1 33 33 ASP C C 13 179.804 . . 1 . . . . 29 ASP C . 19273 1 121 . 1 1 33 33 ASP CA C 13 57.832 . . 1 . . . . 29 ASP CA . 19273 1 122 . 1 1 33 33 ASP CB C 13 39.656 . . 1 . . . . 29 ASP CB . 19273 1 123 . 1 1 33 33 ASP N N 15 119.395 . . 1 . . . . 29 ASP N . 19273 1 124 . 1 1 34 34 ALA H H 1 7.972 . . 1 . . . . 30 ALA HN . 19273 1 125 . 1 1 34 34 ALA C C 13 179.743 . . 1 . . . . 30 ALA C . 19273 1 126 . 1 1 34 34 ALA CA C 13 55.369 . . 1 . . . . 30 ALA CA . 19273 1 127 . 1 1 34 34 ALA CB C 13 17.913 . . 1 . . . . 30 ALA CB . 19273 1 128 . 1 1 34 34 ALA N N 15 122.592 . . 1 . . . . 30 ALA N . 19273 1 129 . 1 1 35 35 ALA H H 1 8.224 . . 1 . . . . 31 ALA HN . 19273 1 130 . 1 1 35 35 ALA C C 13 180.392 . . 1 . . . . 31 ALA C . 19273 1 131 . 1 1 35 35 ALA CA C 13 56.133 . . 1 . . . . 31 ALA CA . 19273 1 132 . 1 1 35 35 ALA CB C 13 17.489 . . 1 . . . . 31 ALA CB . 19273 1 133 . 1 1 35 35 ALA N N 15 122.254 . . 1 . . . . 31 ALA N . 19273 1 134 . 1 1 36 36 LEU H H 1 9.252 . . 1 . . . . 32 LEU HN . 19273 1 135 . 1 1 36 36 LEU C C 13 182.318 . . 1 . . . . 32 LEU C . 19273 1 136 . 1 1 36 36 LEU CA C 13 58.171 . . 1 . . . . 32 LEU CA . 19273 1 137 . 1 1 36 36 LEU CB C 13 41.270 . . 1 . . . . 32 LEU CB . 19273 1 138 . 1 1 36 36 LEU N N 15 118.715 . . 1 . . . . 32 LEU N . 19273 1 139 . 1 1 37 37 ARG H H 1 7.956 . . 1 . . . . 33 ARG HN . 19273 1 140 . 1 1 37 37 ARG C C 13 176.579 . . 1 . . . . 33 ARG C . 19273 1 141 . 1 1 37 37 ARG CA C 13 58.766 . . 1 . . . . 33 ARG CA . 19273 1 142 . 1 1 37 37 ARG CB C 13 29.549 . . 1 . . . . 33 ARG CB . 19273 1 143 . 1 1 37 37 ARG N N 15 118.665 . . 1 . . . . 33 ARG N . 19273 1 144 . 1 1 38 38 ASN H H 1 7.402 . . 1 . . . . 34 ASN HN . 19273 1 145 . 1 1 38 38 ASN C C 13 174.105 . . 1 . . . . 34 ASN C . 19273 1 146 . 1 1 38 38 ASN CA C 13 54.180 . . 1 . . . . 34 ASN CA . 19273 1 147 . 1 1 38 38 ASN CB C 13 41.694 . . 1 . . . . 34 ASN CB . 19273 1 148 . 1 1 38 38 ASN N N 15 116.480 . . 1 . . . . 34 ASN N . 19273 1 149 . 1 1 39 39 GLY H H 1 7.745 . . 1 . . . . 35 GLY HN . 19273 1 150 . 1 1 39 39 GLY C C 13 173.679 . . 1 . . . . 35 GLY C . 19273 1 151 . 1 1 39 39 GLY CA C 13 46.706 . . 1 . . . . 35 GLY CA . 19273 1 152 . 1 1 39 39 GLY N N 15 106.647 . . 1 . . . . 35 GLY N . 19273 1 153 . 1 1 40 40 ILE H H 1 8.151 . . 1 . . . . 36 ILE HN . 19273 1 154 . 1 1 40 40 ILE C C 13 175.200 . . 1 . . . . 36 ILE C . 19273 1 155 . 1 1 40 40 ILE CA C 13 59.700 . . 1 . . . . 36 ILE CA . 19273 1 156 . 1 1 40 40 ILE CB C 13 36.089 . . 1 . . . . 36 ILE CB . 19273 1 157 . 1 1 40 40 ILE N N 15 122.848 . . 1 . . . . 36 ILE N . 19273 1 158 . 1 1 41 41 GLU H H 1 8.201 . . 1 . . . . 37 GLU HN . 19273 1 159 . 1 1 41 41 GLU C C 13 175.180 . . 1 . . . . 37 GLU C . 19273 1 160 . 1 1 41 41 GLU CA C 13 56.048 . . 1 . . . . 37 GLU CA . 19273 1 161 . 1 1 41 41 GLU CB C 13 27.341 . . 1 . . . . 37 GLU CB . 19273 1 162 . 1 1 41 41 GLU N N 15 127.588 . . 1 . . . . 37 GLU N . 19273 1 163 . 1 1 42 42 ILE H H 1 7.441 . . 1 . . . . 38 ILE HN . 19273 1 164 . 1 1 42 42 ILE C C 13 176.396 . . 1 . . . . 38 ILE C . 19273 1 165 . 1 1 42 42 ILE CA C 13 62.843 . . 1 . . . . 38 ILE CA . 19273 1 166 . 1 1 42 42 ILE CB C 13 38.807 . . 1 . . . . 38 ILE CB . 19273 1 167 . 1 1 42 42 ILE N N 15 125.117 . . 1 . . . . 38 ILE N . 19273 1 168 . 1 1 43 43 GLU H H 1 9.040 . . 1 . . . . 39 GLU HN . 19273 1 169 . 1 1 43 43 GLU C C 13 175.484 . . 1 . . . . 39 GLU C . 19273 1 170 . 1 1 43 43 GLU CA C 13 58.426 . . 1 . . . . 39 GLU CA . 19273 1 171 . 1 1 43 43 GLU CB C 13 30.568 . . 1 . . . . 39 GLU CB . 19273 1 172 . 1 1 43 43 GLU N N 15 132.420 . . 1 . . . . 39 GLU N . 19273 1 173 . 1 1 57 57 CYS H H 1 9.645 . . 1 . . . . 53 CYS HN . 19273 1 174 . 1 1 57 57 CYS C C 13 187.591 . . 1 . . . . 53 CYS C . 19273 1 175 . 1 1 57 57 CYS CA C 13 55.793 . . 1 . . . . 53 CYS CA . 19273 1 176 . 1 1 57 57 CYS CB C 13 31.842 . . 1 . . . . 53 CYS CB . 19273 1 177 . 1 1 57 57 CYS N N 15 122.619 . . 1 . . . . 53 CYS N . 19273 1 178 . 1 1 58 58 ILE H H 1 9.344 . . 1 . . . . 54 ILE HN . 19273 1 179 . 1 1 58 58 ILE C C 13 187.551 . . 1 . . . . 54 ILE C . 19273 1 180 . 1 1 58 58 ILE CA C 13 61.229 . . 1 . . . . 54 ILE CA . 19273 1 181 . 1 1 58 58 ILE CB C 13 40.166 . . 1 . . . . 54 ILE CB . 19273 1 182 . 1 1 58 58 ILE N N 15 119.605 . . 1 . . . . 54 ILE N . 19273 1 183 . 1 1 59 59 VAL H H 1 8.564 . . 1 . . . . 55 VAL HN . 19273 1 184 . 1 1 59 59 VAL C C 13 174.084 . . 1 . . . . 55 VAL C . 19273 1 185 . 1 1 59 59 VAL CA C 13 62.503 . . 1 . . . . 55 VAL CA . 19273 1 186 . 1 1 59 59 VAL CB C 13 30.059 . . 1 . . . . 55 VAL CB . 19273 1 187 . 1 1 59 59 VAL N N 15 129.714 . . 1 . . . . 55 VAL N . 19273 1 188 . 1 1 60 60 ARG H H 1 7.940 . . 1 . . . . 56 ARG HN . 19273 1 189 . 1 1 60 60 ARG C C 13 177.451 . . 1 . . . . 56 ARG C . 19273 1 190 . 1 1 60 60 ARG CA C 13 57.832 . . 1 . . . . 56 ARG CA . 19273 1 191 . 1 1 60 60 ARG CB C 13 30.229 . . 1 . . . . 56 ARG CB . 19273 1 192 . 1 1 60 60 ARG N N 15 126.140 . . 1 . . . . 56 ARG N . 19273 1 193 . 1 1 61 61 GLU H H 1 7.951 . . 1 . . . . 57 GLU HN . 19273 1 194 . 1 1 61 61 GLU C C 13 176.356 . . 1 . . . . 57 GLU C . 19273 1 195 . 1 1 61 61 GLU CA C 13 57.577 . . 1 . . . . 57 GLU CA . 19273 1 196 . 1 1 61 61 GLU CB C 13 32.862 . . 1 . . . . 57 GLU CB . 19273 1 197 . 1 1 61 61 GLU N N 15 116.202 . . 1 . . . . 57 GLU N . 19273 1 198 . 1 1 62 62 GLY H H 1 8.827 . . 1 . . . . 58 GLY HN . 19273 1 199 . 1 1 62 62 GLY C C 13 177.066 . . 1 . . . . 58 GLY C . 19273 1 200 . 1 1 62 62 GLY CA C 13 45.092 . . 1 . . . . 58 GLY CA . 19273 1 201 . 1 1 62 62 GLY N N 15 109.524 . . 1 . . . . 58 GLY N . 19273 1 202 . 1 1 63 63 PHE H H 1 9.175 . . 1 . . . . 59 PHE HN . 19273 1 203 . 1 1 63 63 PHE C C 13 177.410 . . 1 . . . . 59 PHE C . 19273 1 204 . 1 1 63 63 PHE CA C 13 62.843 . . 1 . . . . 59 PHE CA . 19273 1 205 . 1 1 63 63 PHE CB C 13 39.826 . . 1 . . . . 59 PHE CB . 19273 1 206 . 1 1 63 63 PHE N N 15 125.787 . . 1 . . . . 59 PHE N . 19273 1 207 . 1 1 64 64 ASP H H 1 8.942 . . 1 . . . . 60 ASP HN . 19273 1 208 . 1 1 64 64 ASP C C 13 176.254 . . 1 . . . . 60 ASP C . 19273 1 209 . 1 1 64 64 ASP CA C 13 56.218 . . 1 . . . . 60 ASP CA . 19273 1 210 . 1 1 64 64 ASP CB C 13 40.166 . . 1 . . . . 60 ASP CB . 19273 1 211 . 1 1 64 64 ASP N N 15 115.934 . . 1 . . . . 60 ASP N . 19273 1 212 . 1 1 65 65 SER H H 1 7.922 . . 1 . . . . 61 SER HN . 19273 1 213 . 1 1 65 65 SER C C 13 174.936 . . 1 . . . . 61 SER C . 19273 1 214 . 1 1 65 65 SER CA C 13 59.530 . . 1 . . . . 61 SER CA . 19273 1 215 . 1 1 65 65 SER CB C 13 64.626 . . 1 . . . . 61 SER CB . 19273 1 216 . 1 1 65 65 SER N N 15 115.179 . . 1 . . . . 61 SER N . 19273 1 217 . 1 1 66 66 LEU H H 1 7.230 . . 1 . . . . 62 LEU HN . 19273 1 218 . 1 1 66 66 LEU C C 13 175.159 . . 1 . . . . 62 LEU C . 19273 1 219 . 1 1 66 66 LEU CA C 13 52.566 . . 1 . . . . 62 LEU CA . 19273 1 220 . 1 1 66 66 LEU CB C 13 40.675 . . 1 . . . . 62 LEU CB . 19273 1 221 . 1 1 66 66 LEU N N 15 125.082 . . 1 . . . . 62 LEU N . 19273 1 222 . 1 1 67 67 PRO C C 13 176.944 . . 1 . . . . 63 PRO C . 19273 1 223 . 1 1 67 67 PRO CA C 13 63.097 . . 1 . . . . 63 PRO CA . 19273 1 224 . 1 1 67 67 PRO CB C 13 31.418 . . 1 . . . . 63 PRO CB . 19273 1 225 . 1 1 68 68 GLU H H 1 8.695 . . 1 . . . . 64 GLU HN . 19273 1 226 . 1 1 68 68 GLU C C 13 177.228 . . 1 . . . . 64 GLU C . 19273 1 227 . 1 1 68 68 GLU CA C 13 57.237 . . 1 . . . . 64 GLU CA . 19273 1 228 . 1 1 68 68 GLU CB C 13 30.398 . . 1 . . . . 64 GLU CB . 19273 1 229 . 1 1 68 68 GLU N N 15 124.269 . . 1 . . . . 64 GLU N . 19273 1 230 . 1 1 69 69 SER H H 1 8.586 . . 1 . . . . 65 SER HN . 19273 1 231 . 1 1 69 69 SER C C 13 174.977 . . 1 . . . . 65 SER C . 19273 1 232 . 1 1 69 69 SER CA C 13 58.936 . . 1 . . . . 65 SER CA . 19273 1 233 . 1 1 69 69 SER CB C 13 63.607 . . 1 . . . . 65 SER CB . 19273 1 234 . 1 1 69 69 SER N N 15 119.340 . . 1 . . . . 65 SER N . 19273 1 235 . 1 1 70 70 SER H H 1 8.479 . . 1 . . . . 66 SER HN . 19273 1 236 . 1 1 70 70 SER C C 13 174.267 . . 1 . . . . 66 SER C . 19273 1 237 . 1 1 70 70 SER CA C 13 57.152 . . 1 . . . . 66 SER CA . 19273 1 238 . 1 1 70 70 SER CB C 13 66.070 . . 1 . . . . 66 SER CB . 19273 1 239 . 1 1 70 70 SER N N 15 118.625 . . 1 . . . . 66 SER N . 19273 1 240 . 1 1 71 71 GLU H H 1 8.916 . . 1 . . . . 67 GLU HN . 19273 1 241 . 1 1 71 71 GLU C C 13 178.485 . . 1 . . . . 67 GLU C . 19273 1 242 . 1 1 71 71 GLU CA C 13 59.700 . . 1 . . . . 67 GLU CA . 19273 1 243 . 1 1 71 71 GLU CB C 13 29.464 . . 1 . . . . 67 GLU CB . 19273 1 244 . 1 1 71 71 GLU N N 15 120.717 . . 1 . . . . 67 GLU N . 19273 1 245 . 1 1 72 72 GLN H H 1 8.163 . . 1 . . . . 68 GLN HN . 19273 1 246 . 1 1 72 72 GLN C C 13 178.364 . . 1 . . . . 68 GLN C . 19273 1 247 . 1 1 72 72 GLN CA C 13 59.360 . . 1 . . . . 68 GLN CA . 19273 1 248 . 1 1 72 72 GLN CB C 13 28.105 . . 1 . . . . 68 GLN CB . 19273 1 249 . 1 1 72 72 GLN N N 15 118.136 . . 1 . . . . 68 GLN N . 19273 1 250 . 1 1 73 73 GLU H H 1 7.781 . . 1 . . . . 69 GLU HN . 19273 1 251 . 1 1 73 73 GLU C C 13 177.694 . . 1 . . . . 69 GLU C . 19273 1 252 . 1 1 73 73 GLU CA C 13 59.530 . . 1 . . . . 69 GLU CA . 19273 1 253 . 1 1 73 73 GLU CB C 13 28.700 . . 1 . . . . 69 GLU CB . 19273 1 254 . 1 1 73 73 GLU N N 15 122.580 . . 1 . . . . 69 GLU N . 19273 1 255 . 1 1 74 74 ASP H H 1 8.480 . . 1 . . . . 70 ASP HN . 19273 1 256 . 1 1 74 74 ASP C C 13 178.769 . . 1 . . . . 70 ASP C . 19273 1 257 . 1 1 74 74 ASP CA C 13 58.002 . . 1 . . . . 70 ASP CA . 19273 1 258 . 1 1 74 74 ASP CB C 13 39.826 . . 1 . . . . 70 ASP CB . 19273 1 259 . 1 1 74 74 ASP N N 15 121.204 . . 1 . . . . 70 ASP N . 19273 1 260 . 1 1 75 75 ASP H H 1 8.140 . . 1 . . . . 71 ASP HN . 19273 1 261 . 1 1 75 75 ASP C C 13 178.891 . . 1 . . . . 71 ASP C . 19273 1 262 . 1 1 75 75 ASP CA C 13 57.322 . . 1 . . . . 71 ASP CA . 19273 1 263 . 1 1 75 75 ASP CB C 13 41.100 . . 1 . . . . 71 ASP CB . 19273 1 264 . 1 1 75 75 ASP N N 15 119.184 . . 1 . . . . 71 ASP N . 19273 1 265 . 1 1 76 76 MET H H 1 7.485 . . 1 . . . . 72 MET HN . 19273 1 266 . 1 1 76 76 MET C C 13 179.013 . . 1 . . . . 72 MET C . 19273 1 267 . 1 1 76 76 MET CA C 13 56.218 . . 1 . . . . 72 MET CA . 19273 1 268 . 1 1 76 76 MET CB C 13 32.267 . . 1 . . . . 72 MET CB . 19273 1 269 . 1 1 76 76 MET N N 15 117.937 . . 1 . . . . 72 MET N . 19273 1 270 . 1 1 77 77 LEU H H 1 8.774 . . 1 . . . . 73 LEU HN . 19273 1 271 . 1 1 77 77 LEU C C 13 177.958 . . 1 . . . . 73 LEU C . 19273 1 272 . 1 1 77 77 LEU CA C 13 57.747 . . 1 . . . . 73 LEU CA . 19273 1 273 . 1 1 77 77 LEU CB C 13 41.100 . . 1 . . . . 73 LEU CB . 19273 1 274 . 1 1 77 77 LEU N N 15 119.926 . . 1 . . . . 73 LEU N . 19273 1 275 . 1 1 78 78 ASP H H 1 7.358 . . 1 . . . . 74 ASP HN . 19273 1 276 . 1 1 78 78 ASP C C 13 177.532 . . 1 . . . . 74 ASP C . 19273 1 277 . 1 1 78 78 ASP CA C 13 57.237 . . 1 . . . . 74 ASP CA . 19273 1 278 . 1 1 78 78 ASP CB C 13 42.119 . . 1 . . . . 74 ASP CB . 19273 1 279 . 1 1 78 78 ASP N N 15 114.756 . . 1 . . . . 74 ASP N . 19273 1 280 . 1 1 79 79 LYS H H 1 7.629 . . 1 . . . . 75 LYS HN . 19273 1 281 . 1 1 79 79 LYS C C 13 176.903 . . 1 . . . . 75 LYS C . 19273 1 282 . 1 1 79 79 LYS CA C 13 55.284 . . 1 . . . . 75 LYS CA . 19273 1 283 . 1 1 79 79 LYS CB C 13 32.522 . . 1 . . . . 75 LYS CB . 19273 1 284 . 1 1 79 79 LYS N N 15 115.640 . . 1 . . . . 75 LYS N . 19273 1 285 . 1 1 80 80 ALA H H 1 8.059 . . 1 . . . . 76 ALA HN . 19273 1 286 . 1 1 80 80 ALA C C 13 177.127 . . 1 . . . . 76 ALA C . 19273 1 287 . 1 1 80 80 ALA CA C 13 52.566 . . 1 . . . . 76 ALA CA . 19273 1 288 . 1 1 80 80 ALA CB C 13 18.083 . . 1 . . . . 76 ALA CB . 19273 1 289 . 1 1 80 80 ALA N N 15 124.747 . . 1 . . . . 76 ALA N . 19273 1 290 . 1 1 81 81 TRP H H 1 8.484 . . 1 . . . . 77 TRP HN . 19273 1 291 . 1 1 81 81 TRP HE1 H 1 10.112 . . 3 . . . . 77 TRP HE1 . 19273 1 292 . 1 1 81 81 TRP C C 13 177.329 . . 1 . . . . 77 TRP C . 19273 1 293 . 1 1 81 81 TRP CA C 13 58.256 . . 1 . . . . 77 TRP CA . 19273 1 294 . 1 1 81 81 TRP CB C 13 29.125 . . 1 . . . . 77 TRP CB . 19273 1 295 . 1 1 81 81 TRP N N 15 124.359 . . 1 . . . . 77 TRP N . 19273 1 296 . 1 1 81 81 TRP NE1 N 15 129.453 . . 1 . . . . 77 TRP NE1 . 19273 1 297 . 1 1 82 82 GLY H H 1 8.222 . . 1 . . . . 78 GLY HN . 19273 1 298 . 1 1 82 82 GLY C C 13 174.064 . . 1 . . . . 78 GLY C . 19273 1 299 . 1 1 82 82 GLY CA C 13 46.366 . . 1 . . . . 78 GLY CA . 19273 1 300 . 1 1 82 82 GLY N N 15 113.596 . . 1 . . . . 78 GLY N . 19273 1 301 . 1 1 83 83 LEU H H 1 6.798 . . 1 . . . . 79 LEU HN . 19273 1 302 . 1 1 83 83 LEU C C 13 176.275 . . 1 . . . . 79 LEU C . 19273 1 303 . 1 1 83 83 LEU CA C 13 56.218 . . 1 . . . . 79 LEU CA . 19273 1 304 . 1 1 83 83 LEU CB C 13 43.053 . . 1 . . . . 79 LEU CB . 19273 1 305 . 1 1 83 83 LEU N N 15 118.596 . . 1 . . . . 79 LEU N . 19273 1 306 . 1 1 84 84 GLU H H 1 9.870 . . 1 . . . . 80 GLU HN . 19273 1 307 . 1 1 84 84 GLU C C 13 175.808 . . 1 . . . . 80 GLU C . 19273 1 308 . 1 1 84 84 GLU CA C 13 54.859 . . 1 . . . . 80 GLU CA . 19273 1 309 . 1 1 84 84 GLU CB C 13 32.267 . . 1 . . . . 80 GLU CB . 19273 1 310 . 1 1 84 84 GLU N N 15 128.778 . . 1 . . . . 80 GLU N . 19273 1 311 . 1 1 85 85 PRO C C 13 178.283 . . 1 . . . . 81 PRO C . 19273 1 312 . 1 1 85 85 PRO CA C 13 65.730 . . 1 . . . . 81 PRO CA . 19273 1 313 . 1 1 85 85 PRO CB C 13 31.163 . . 1 . . . . 81 PRO CB . 19273 1 314 . 1 1 86 86 GLU H H 1 7.350 . . 1 . . . . 82 GLU HN . 19273 1 315 . 1 1 86 86 GLU C C 13 176.133 . . 1 . . . . 82 GLU C . 19273 1 316 . 1 1 86 86 GLU CA C 13 56.388 . . 1 . . . . 82 GLU CA . 19273 1 317 . 1 1 86 86 GLU CB C 13 27.341 . . 1 . . . . 82 GLU CB . 19273 1 318 . 1 1 86 86 GLU N N 15 113.106 . . 1 . . . . 82 GLU N . 19273 1 319 . 1 1 87 87 SER H H 1 7.909 . . 1 . . . . 83 SER HN . 19273 1 320 . 1 1 87 87 SER C C 13 176.133 . . 1 . . . . 83 SER C . 19273 1 321 . 1 1 87 87 SER CA C 13 62.503 . . 1 . . . . 83 SER CA . 19273 1 322 . 1 1 87 87 SER CB C 13 64.456 . . 1 . . . . 83 SER CB . 19273 1 323 . 1 1 87 87 SER N N 15 120.207 . . 1 . . . . 83 SER N . 19273 1 324 . 1 1 93 93 ALA H H 1 7.113 . . 1 . . . . 89 ALA HN . 19273 1 325 . 1 1 93 93 ALA C C 13 174.348 . . 1 . . . . 89 ALA C . 19273 1 326 . 1 1 93 93 ALA CA C 13 52.056 . . 1 . . . . 89 ALA CA . 19273 1 327 . 1 1 93 93 ALA CB C 13 19.612 . . 1 . . . . 89 ALA CB . 19273 1 328 . 1 1 93 93 ALA N N 15 122.960 . . 1 . . . . 89 ALA N . 19273 1 329 . 1 1 94 94 ARG H H 1 7.761 . . 1 . . . . 90 ARG HN . 19273 1 330 . 1 1 94 94 ARG C C 13 173.293 . . 1 . . . . 90 ARG C . 19273 1 331 . 1 1 94 94 ARG CA C 13 55.623 . . 1 . . . . 90 ARG CA . 19273 1 332 . 1 1 94 94 ARG CB C 13 31.842 . . 1 . . . . 90 ARG CB . 19273 1 333 . 1 1 94 94 ARG N N 15 124.452 . . 1 . . . . 90 ARG N . 19273 1 334 . 1 1 95 95 VAL H H 1 8.114 . . 1 . . . . 91 VAL HN . 19273 1 335 . 1 1 95 95 VAL C C 13 177.593 . . 1 . . . . 91 VAL C . 19273 1 336 . 1 1 95 95 VAL CA C 13 62.843 . . 1 . . . . 91 VAL CA . 19273 1 337 . 1 1 95 95 VAL CB C 13 32.607 . . 1 . . . . 91 VAL CB . 19273 1 338 . 1 1 95 95 VAL N N 15 118.964 . . 1 . . . . 91 VAL N . 19273 1 339 . 1 1 96 96 THR H H 1 9.131 . . 1 . . . . 92 THR HN . 19273 1 340 . 1 1 96 96 THR C C 13 174.571 . . 1 . . . . 92 THR C . 19273 1 341 . 1 1 96 96 THR CA C 13 60.465 . . 1 . . . . 92 THR CA . 19273 1 342 . 1 1 96 96 THR CB C 13 68.958 . . 1 . . . . 92 THR CB . 19273 1 343 . 1 1 96 96 THR N N 15 119.308 . . 1 . . . . 92 THR N . 19273 1 344 . 1 1 97 97 ASP H H 1 8.950 . . 1 . . . . 93 ASP HN . 19273 1 345 . 1 1 97 97 ASP C C 13 175.403 . . 1 . . . . 93 ASP C . 19273 1 346 . 1 1 97 97 ASP CA C 13 53.075 . . 1 . . . . 93 ASP CA . 19273 1 347 . 1 1 97 97 ASP CB C 13 41.864 . . 1 . . . . 93 ASP CB . 19273 1 348 . 1 1 97 97 ASP N N 15 121.170 . . 1 . . . . 93 ASP N . 19273 1 349 . 1 1 98 98 GLU H H 1 7.798 . . 1 . . . . 94 GLU HN . 19273 1 350 . 1 1 98 98 GLU C C 13 174.794 . . 1 . . . . 94 GLU C . 19273 1 351 . 1 1 98 98 GLU CA C 13 55.114 . . 1 . . . . 94 GLU CA . 19273 1 352 . 1 1 98 98 GLU CB C 13 33.201 . . 1 . . . . 94 GLU CB . 19273 1 353 . 1 1 98 98 GLU N N 15 119.795 . . 1 . . . . 94 GLU N . 19273 1 354 . 1 1 99 99 ASP H H 1 8.272 . . 1 . . . . 95 ASP HN . 19273 1 355 . 1 1 99 99 ASP C C 13 176.133 . . 1 . . . . 95 ASP C . 19273 1 356 . 1 1 99 99 ASP CA C 13 54.774 . . 1 . . . . 95 ASP CA . 19273 1 357 . 1 1 99 99 ASP CB C 13 41.185 . . 1 . . . . 95 ASP CB . 19273 1 358 . 1 1 99 99 ASP N N 15 122.327 . . 1 . . . . 95 ASP N . 19273 1 359 . 1 1 100 100 LEU H H 1 8.639 . . 1 . . . . 96 LEU HN . 19273 1 360 . 1 1 100 100 LEU C C 13 178.384 . . 1 . . . . 96 LEU C . 19273 1 361 . 1 1 100 100 LEU CA C 13 52.906 . . 1 . . . . 96 LEU CA . 19273 1 362 . 1 1 100 100 LEU CB C 13 47.979 . . 1 . . . . 96 LEU CB . 19273 1 363 . 1 1 100 100 LEU N N 15 116.770 . . 1 . . . . 96 LEU N . 19273 1 364 . 1 1 101 101 VAL H H 1 8.206 . . 1 . . . . 97 VAL HN . 19273 1 365 . 1 1 101 101 VAL C C 13 175.524 . . 1 . . . . 97 VAL C . 19273 1 366 . 1 1 101 101 VAL CA C 13 62.673 . . 1 . . . . 97 VAL CA . 19273 1 367 . 1 1 101 101 VAL CB C 13 33.541 . . 1 . . . . 97 VAL CB . 19273 1 368 . 1 1 101 101 VAL N N 15 122.292 . . 1 . . . . 97 VAL N . 19273 1 369 . 1 1 102 102 VAL H H 1 9.703 . . 1 . . . . 98 VAL HN . 19273 1 370 . 1 1 102 102 VAL C C 13 172.462 . . 1 . . . . 98 VAL C . 19273 1 371 . 1 1 102 102 VAL CA C 13 60.634 . . 1 . . . . 98 VAL CA . 19273 1 372 . 1 1 102 102 VAL CB C 13 35.919 . . 1 . . . . 98 VAL CB . 19273 1 373 . 1 1 102 102 VAL N N 15 126.408 . . 1 . . . . 98 VAL N . 19273 1 374 . 1 1 103 103 GLU H H 1 9.515 . . 1 . . . . 99 GLU HN . 19273 1 375 . 1 1 103 103 GLU C C 13 175.078 . . 1 . . . . 99 GLU C . 19273 1 376 . 1 1 103 103 GLU CA C 13 53.755 . . 1 . . . . 99 GLU CA . 19273 1 377 . 1 1 103 103 GLU CB C 13 34.136 . . 1 . . . . 99 GLU CB . 19273 1 378 . 1 1 103 103 GLU N N 15 126.881 . . 1 . . . . 99 GLU N . 19273 1 379 . 1 1 104 104 ILE H H 1 9.703 . . 1 . . . . 100 ILE HN . 19273 1 380 . 1 1 104 104 ILE C C 13 174.024 . . 1 . . . . 100 ILE C . 19273 1 381 . 1 1 104 104 ILE CA C 13 57.577 . . 1 . . . . 100 ILE CA . 19273 1 382 . 1 1 104 104 ILE CB C 13 37.448 . . 1 . . . . 100 ILE CB . 19273 1 383 . 1 1 104 104 ILE N N 15 130.573 . . 1 . . . . 100 ILE N . 19273 1 384 . 1 1 112 112 ALA H H 1 8.132 . . 1 . . . . 108 ALA HN . 19273 1 385 . 1 1 112 112 ALA C C 13 177.532 . . 1 . . . . 108 ALA C . 19273 1 386 . 1 1 112 112 ALA CA C 13 52.821 . . 1 . . . . 108 ALA CA . 19273 1 387 . 1 1 112 112 ALA CB C 13 19.018 . . 1 . . . . 108 ALA CB . 19273 1 388 . 1 1 112 112 ALA N N 15 124.623 . . 1 . . . . 108 ALA N . 19273 1 389 . 1 1 113 113 ARG H H 1 8.181 . . 1 . . . . 109 ARG HN . 19273 1 390 . 1 1 113 113 ARG C C 13 176.214 . . 1 . . . . 109 ARG C . 19273 1 391 . 1 1 113 113 ARG CA C 13 56.218 . . 1 . . . . 109 ARG CA . 19273 1 392 . 1 1 113 113 ARG CB C 13 30.908 . . 1 . . . . 109 ARG CB . 19273 1 393 . 1 1 113 113 ARG N N 15 120.095 . . 1 . . . . 109 ARG N . 19273 1 394 . 1 1 114 114 GLU H H 1 8.386 . . 1 . . . . 110 GLU HN . 19273 1 395 . 1 1 114 114 GLU C C 13 175.443 . . 1 . . . . 110 GLU C . 19273 1 396 . 1 1 114 114 GLU CA C 13 56.643 . . 1 . . . . 110 GLU CA . 19273 1 397 . 1 1 114 114 GLU CB C 13 30.483 . . 1 . . . . 110 GLU CB . 19273 1 398 . 1 1 114 114 GLU N N 15 122.307 . . 1 . . . . 110 GLU N . 19273 1 399 . 1 1 115 115 HIS H H 1 7.902 . . 1 . . . . 111 HIS HN . 19273 1 400 . 1 1 115 115 HIS C C 13 179.641 . . 1 . . . . 111 HIS C . 19273 1 401 . 1 1 115 115 HIS CA C 13 57.577 . . 1 . . . . 111 HIS CA . 19273 1 402 . 1 1 115 115 HIS CB C 13 30.823 . . 1 . . . . 111 HIS CB . 19273 1 403 . 1 1 115 115 HIS N N 15 124.902 . . 1 . . . . 111 HIS N . 19273 1 stop_ save_