data_18800 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18800 _Entry.Title ; Backbone assignments of the apo and Zn(II) protoporphyrin IX-bound states of the soluble form of rat heme oxygenase-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-22 _Entry.Accession_date 2012-10-22 _Entry.Last_release_date 2015-05-07 _Entry.Original_release_date 2015-05-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.77 _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 Erisa Harada . . . 18800 2 Masakazu Sugishima . . . 18800 3 Jiro Harada . . . 18800 4 Masato Noguchi . . . 18800 5 Keiichi Fukuyama . . . 18800 6 Kenji Sugase . . . 18800 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Suntory Foundation for Life Sciences' . 18800 2 . 'Kurume University School of Medicine' . 18800 3 . 'Osaka University' . 18800 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18800 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 666 18800 '15N chemical shifts' 214 18800 '1H chemical shifts' 214 18800 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 . . 2015-05-07 . original BMRB . 18800 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18798 'HO-1 (wild type, apo form)' 18800 BMRB 18799 'HO-1 (F79A mutant, apo form)' 18800 PDB 1DVE 'crystal structure of HO-1 in complex with heme' 18800 PDB 1IRM 'crystal structure of HO1 (wild type)' 18800 PDB 3VYZ 'crystal structure of this protein' 18800 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18800 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25209143 _Citation.Full_citation . _Citation.Title ; Backbone assignments of the apo and Zn(II) protoporphyrin IX-bound states of the soluble form of rat heme oxygenase-1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 1 _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 197 _Citation.Page_last 200 _Citation.Year 2015 _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 Erisa Harada . . . 18800 1 2 Masakazu Sugishima . . . 18800 1 3 Jiro Harada . . . 18800 1 4 Masato Noguchi . . . 18800 1 5 Keiichi Fukuyama . . . 18800 1 6 Kenji Sugase . . . 18800 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID dynamics 18800 1 enzyme 18800 1 'heme oxygenase' 18800 1 stop_ save_ save_entry_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode entry_citation_2 _Citation.Entry_ID 18800 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25496210 _Citation.Full_citation . _Citation.Title ; Distal regulation of heme binding of heme oxygenase-1 mediated by conformational fluctuations ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 54 _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 340 _Citation.Page_last 348 _Citation.Year 2015 _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 Erisa Harada . . . 18800 2 2 Masakazu Sugishima . . . 18800 2 3 Jiro Harada . . . 18800 2 4 Masato Noguchi . . . 18800 2 5 Keiichi Fukuyama . . . 18800 2 6 Kenji Sugase . . . 18800 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID dynamics 18800 2 enzyme 18800 2 'heme oxygenase' 18800 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18800 _Assembly.ID 1 _Assembly.Name HO-1 _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 27420 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 HO-1_complex 1 $HO-1_complex A . yes native no no . . . 18800 1 2 zinc_protoporphyrin_IX 2 $entity_ZNH A . no native no no . . . 18800 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 1DVE . . X-ray 2.4 'in complex with Fe(3+) protoporphyrin (heme)' . 18800 1 yes PDB 1IRM . . X-ray 2.55 'apo form' . 18800 1 yes PDB 3VYZ . . X-ray 3.2 'in complex with Zn(2+) protoporphyrin' . 18800 1 no SP P06762 . . . . 'RecName: Full=Heme oxygenase 1' . 18800 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HO-1_complex _Entity.Sf_category entity _Entity.Sf_framecode HO-1_complex _Entity.Entry_ID 18800 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HO-1_complex _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 ; MERPQLDSMSQDLSEALKEA TKEVHIRAENSEFMRNFQKG QVSREGFKLVMASLYHIYTA LEEEIERNKQNPVYAPLYFP EELHRRAALEQDMAFWYGPH WQEAIPYTPATQHYVKRLHE VGGTHPELLVAHAYTRYLGD LSGGQVLKKIAQKAMALPSS GEGLAFFTFPSIDNPTKFKQ LYRARMNTLEMTPEVKHRVT EEAKTAFLLNIELFEELQAL LTEEHKDQSPSQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 232 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 'EC: 1.14.99.3' _Entity.Calc_isoelectric_point . _Entity.Formula_weight 26800 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'zinc(II) protoporphyrin bound form' _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 yes PDB 3VYZ . HO-1 . . . . . . . . . . . . . . 18800 1 2 no BMRB 18798 . "No definition line" . . . . . 100.00 232 100.00 100.00 8.35e-170 . . . . 18800 1 3 no BMRB 18799 . HO-1_F79A . . . . . 100.00 232 99.57 99.57 1.17e-168 . . . . 18800 1 4 no PDB 1DVE . "Crystal Structure Of Rat Heme Oxygenase-1 In Complex With Heme" . . . . . 100.00 267 100.00 100.00 4.20e-170 . . . . 18800 1 5 no PDB 1IRM . "Crystal Structure Of Apo Heme Oxygenase-1" . . . . . 100.00 267 100.00 100.00 4.20e-170 . . . . 18800 1 6 no PDB 1IVJ . "Crystal Structure Of Rat Hemeoxygenase-1 In Complex With Heme And Azide." . . . . . 100.00 267 100.00 100.00 4.20e-170 . . . . 18800 1 7 no PDB 1IX3 . "Crystal Structure Of Rat Heme Oxygenase-1 In Complex With Heme Bound To Cyanide" . . . . . 100.00 267 100.00 100.00 4.20e-170 . . . . 18800 1 8 no PDB 1IX4 . "Crystal Structure Of Rat Heme Oxygenase-1 In Complex With Heme Bound To Carbon Monoxide" . . . . . 100.00 267 100.00 100.00 4.20e-170 . . . . 18800 1 9 no PDB 1J02 . "Crystal Structure Of Rat Heme Oxygenase-1-heme Bound To No" . . . . . 100.00 267 100.00 100.00 4.20e-170 . . . . 18800 1 10 no PDB 1J2C . "Crystal Structure Of Rat Heme Oxygenase-1 In Complex With Biliverdin Ixalpha-Iron Cluster" . . . . . 100.00 267 100.00 100.00 4.20e-170 . . . . 18800 1 11 no PDB 1UBB . "Crystal Structure Of Rat Ho-1 In Complex With Ferrous Heme" . . . . . 100.00 267 100.00 100.00 4.20e-170 . . . . 18800 1 12 no PDB 1ULX . "Partially Photolyzed Structure Of Co-bound Heme-heme Oxygenase Complex" . . . . . 100.00 267 100.00 100.00 4.20e-170 . . . . 18800 1 13 no PDB 1VGI . "Crystal Structure Of Xenon Bound Rat Heme-heme Oxygenase-1 Complex" . . . . . 100.00 267 100.00 100.00 4.20e-170 . . . . 18800 1 14 no PDB 2DY5 . "Crystal Structure Of Rat Heme Oxygenase-1 In Complex With Heme And 2-[2-(4-Chlorophenyl)ethyl]-2-[(1h-Imidazol-1-Yl) Methyl]-1," . . . . . 100.00 267 100.00 100.00 4.20e-170 . . . . 18800 1 15 no PDB 2E7E . "Bent-Binding Of Cyanide To The Heme Iron In Rat Heme Oxygenase-1" . . . . . 100.00 267 100.00 100.00 4.20e-170 . . . . 18800 1 16 no PDB 2ZVU . "Crystal Structure Of Rat Heme Oxygenase-1 In Complex With Ferrous Verdoheme" . . . . . 100.00 267 100.00 100.00 4.20e-170 . . . . 18800 1 17 no PDB 3I9T . "Crystal Structure Of The Rat Heme Oxygenase (Ho-1) In Comple Heme Binding Dithiothreitol (Dtt)" . . . . . 100.00 263 100.00 100.00 5.52e-170 . . . . 18800 1 18 no PDB 3I9U . "Crystal Structure Of The Rat Heme Oxygenase (Ho-1) In Comple Heme Binding Dithioerythritol (Dte)" . . . . . 100.00 263 100.00 100.00 5.52e-170 . . . . 18800 1 19 no PDB 3WKT . "Complex Structure Of An Open Form Of Nadph-cytochrome P450 Reductase And Heme Oxygenase-1" . . . . . 100.00 267 100.00 100.00 4.20e-170 . . . . 18800 1 20 no PDB 4G7L . "Crystal Structure Of Rat Heme Oxygenase-1 In Complex With Heme And O2" . . . . . 100.00 267 100.00 100.00 4.20e-170 . . . . 18800 1 21 no PDB 4G7P . "Rat Heme Oxygenase-1 In Complex With Heme And Co With 1 Hr Illumination At 100 K: Laser Off" . . . . . 100.00 267 100.00 100.00 4.20e-170 . . . . 18800 1 22 no PDB 4G7T . "Rat Heme Oxygenase-1 In Complex With Heme And Co With 1 Hr Illumination: Laser On" . . . . . 100.00 267 100.00 100.00 4.20e-170 . . . . 18800 1 23 no PDB 4G7U . "Rat Heme Oxygenase-1 In Complex With Heme And Co With 16 Hr Illumination: Laser Off" . . . . . 100.00 267 100.00 100.00 4.20e-170 . . . . 18800 1 24 no PDB 4G8P . "Rat Heme Oxygenase-1 In Complex With Heme And Co With 16 Hr Illumination: Laser On" . . . . . 100.00 267 100.00 100.00 4.20e-170 . . . . 18800 1 25 no PDB 4G8U . "Rat Heme Oxygenase-1 In Complex With Heme And O2 With 13 Hr Illumination: Laser Off" . . . . . 100.00 267 100.00 100.00 4.20e-170 . . . . 18800 1 26 no PDB 4G8W . "Rat Heme Oxygenase-1 In Complex With Heme And O2 With 13 Hr Illumination: Laser On" . . . . . 100.00 267 100.00 100.00 4.20e-170 . . . . 18800 1 27 no PDB 4G98 . "Rat Heme Oxygenase-1 In Complex With Heme And Co At 100k" . . . . . 100.00 267 100.00 100.00 4.20e-170 . . . . 18800 1 28 no PDB 4G99 . "Rat Heme Oxygenase-1 In Complex With Heme And Co At 100 K After Warming To 160 K" . . . . . 100.00 267 100.00 100.00 4.20e-170 . . . . 18800 1 29 no PDB 4MEC . "Crystal Structure Of Rat Heme Oxygenase-1 In Complex With Zn(ii)- Protoporphyrin Ix" . . . . . 100.00 232 100.00 100.00 8.35e-170 . . . . 18800 1 30 no GB AAA41346 . "heme oxygenase [Rattus norvegicus]" . . . . . 100.00 289 100.00 100.00 7.37e-170 . . . . 18800 1 31 no GB AAH91164 . "Heme oxygenase (decycling) 1 [Rattus norvegicus]" . . . . . 100.00 289 100.00 100.00 7.37e-170 . . . . 18800 1 32 no GB ADD84876 . "heme oxygenase 1, partial [Nannospalax ehrenbergi]" . . . . . 93.10 230 98.15 99.07 1.45e-153 . . . . 18800 1 33 no GB EDL87376 . "heme oxygenase (decycling) 1 [Rattus norvegicus]" . . . . . 100.00 289 100.00 100.00 7.37e-170 . . . . 18800 1 34 no REF NP_036712 . "heme oxygenase 1 [Rattus norvegicus]" . . . . . 100.00 289 100.00 100.00 7.37e-170 . . . . 18800 1 35 no SP P06762 . "RecName: Full=Heme oxygenase 1; Short=HO-1; AltName: Full=HSP32" . . . . . 100.00 289 100.00 100.00 7.37e-170 . . . . 18800 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID OXIDOREDUCTASE 18800 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 . MET . 18800 1 2 . GLU . 18800 1 3 . ARG . 18800 1 4 . PRO . 18800 1 5 . GLN . 18800 1 6 . LEU . 18800 1 7 . ASP . 18800 1 8 . SER . 18800 1 9 . MET . 18800 1 10 . SER . 18800 1 11 . GLN . 18800 1 12 . ASP . 18800 1 13 . LEU . 18800 1 14 . SER . 18800 1 15 . GLU . 18800 1 16 . ALA . 18800 1 17 . LEU . 18800 1 18 . LYS . 18800 1 19 . GLU . 18800 1 20 . ALA . 18800 1 21 . THR . 18800 1 22 . LYS . 18800 1 23 . GLU . 18800 1 24 . VAL . 18800 1 25 . HIS . 18800 1 26 . ILE . 18800 1 27 . ARG . 18800 1 28 . ALA . 18800 1 29 . GLU . 18800 1 30 . ASN . 18800 1 31 . SER . 18800 1 32 . GLU . 18800 1 33 . PHE . 18800 1 34 . MET . 18800 1 35 . ARG . 18800 1 36 . ASN . 18800 1 37 . PHE . 18800 1 38 . GLN . 18800 1 39 . LYS . 18800 1 40 . GLY . 18800 1 41 . GLN . 18800 1 42 . VAL . 18800 1 43 . SER . 18800 1 44 . ARG . 18800 1 45 . GLU . 18800 1 46 . GLY . 18800 1 47 . PHE . 18800 1 48 . LYS . 18800 1 49 . LEU . 18800 1 50 . VAL . 18800 1 51 . MET . 18800 1 52 . ALA . 18800 1 53 . SER . 18800 1 54 . LEU . 18800 1 55 . TYR . 18800 1 56 . HIS . 18800 1 57 . ILE . 18800 1 58 . TYR . 18800 1 59 . THR . 18800 1 60 . ALA . 18800 1 61 . LEU . 18800 1 62 . GLU . 18800 1 63 . GLU . 18800 1 64 . GLU . 18800 1 65 . ILE . 18800 1 66 . GLU . 18800 1 67 . ARG . 18800 1 68 . ASN . 18800 1 69 . LYS . 18800 1 70 . GLN . 18800 1 71 . ASN . 18800 1 72 . PRO . 18800 1 73 . VAL . 18800 1 74 . TYR . 18800 1 75 . ALA . 18800 1 76 . PRO . 18800 1 77 . LEU . 18800 1 78 . TYR . 18800 1 79 . PHE . 18800 1 80 . PRO . 18800 1 81 . GLU . 18800 1 82 . GLU . 18800 1 83 . LEU . 18800 1 84 . HIS . 18800 1 85 . ARG . 18800 1 86 . ARG . 18800 1 87 . ALA . 18800 1 88 . ALA . 18800 1 89 . LEU . 18800 1 90 . GLU . 18800 1 91 . GLN . 18800 1 92 . ASP . 18800 1 93 . MET . 18800 1 94 . ALA . 18800 1 95 . PHE . 18800 1 96 . TRP . 18800 1 97 . TYR . 18800 1 98 . GLY . 18800 1 99 . PRO . 18800 1 100 . HIS . 18800 1 101 . TRP . 18800 1 102 . GLN . 18800 1 103 . GLU . 18800 1 104 . ALA . 18800 1 105 . ILE . 18800 1 106 . PRO . 18800 1 107 . TYR . 18800 1 108 . THR . 18800 1 109 . PRO . 18800 1 110 . ALA . 18800 1 111 . THR . 18800 1 112 . GLN . 18800 1 113 . HIS . 18800 1 114 . TYR . 18800 1 115 . VAL . 18800 1 116 . LYS . 18800 1 117 . ARG . 18800 1 118 . LEU . 18800 1 119 . HIS . 18800 1 120 . GLU . 18800 1 121 . VAL . 18800 1 122 . GLY . 18800 1 123 . GLY . 18800 1 124 . THR . 18800 1 125 . HIS . 18800 1 126 . PRO . 18800 1 127 . GLU . 18800 1 128 . LEU . 18800 1 129 . LEU . 18800 1 130 . VAL . 18800 1 131 . ALA . 18800 1 132 . HIS . 18800 1 133 . ALA . 18800 1 134 . TYR . 18800 1 135 . THR . 18800 1 136 . ARG . 18800 1 137 . TYR . 18800 1 138 . LEU . 18800 1 139 . GLY . 18800 1 140 . ASP . 18800 1 141 . LEU . 18800 1 142 . SER . 18800 1 143 . GLY . 18800 1 144 . GLY . 18800 1 145 . GLN . 18800 1 146 . VAL . 18800 1 147 . LEU . 18800 1 148 . LYS . 18800 1 149 . LYS . 18800 1 150 . ILE . 18800 1 151 . ALA . 18800 1 152 . GLN . 18800 1 153 . LYS . 18800 1 154 . ALA . 18800 1 155 . MET . 18800 1 156 . ALA . 18800 1 157 . LEU . 18800 1 158 . PRO . 18800 1 159 . SER . 18800 1 160 . SER . 18800 1 161 . GLY . 18800 1 162 . GLU . 18800 1 163 . GLY . 18800 1 164 . LEU . 18800 1 165 . ALA . 18800 1 166 . PHE . 18800 1 167 . PHE . 18800 1 168 . THR . 18800 1 169 . PHE . 18800 1 170 . PRO . 18800 1 171 . SER . 18800 1 172 . ILE . 18800 1 173 . ASP . 18800 1 174 . ASN . 18800 1 175 . PRO . 18800 1 176 . THR . 18800 1 177 . LYS . 18800 1 178 . PHE . 18800 1 179 . LYS . 18800 1 180 . GLN . 18800 1 181 . LEU . 18800 1 182 . TYR . 18800 1 183 . ARG . 18800 1 184 . ALA . 18800 1 185 . ARG . 18800 1 186 . MET . 18800 1 187 . ASN . 18800 1 188 . THR . 18800 1 189 . LEU . 18800 1 190 . GLU . 18800 1 191 . MET . 18800 1 192 . THR . 18800 1 193 . PRO . 18800 1 194 . GLU . 18800 1 195 . VAL . 18800 1 196 . LYS . 18800 1 197 . HIS . 18800 1 198 . ARG . 18800 1 199 . VAL . 18800 1 200 . THR . 18800 1 201 . GLU . 18800 1 202 . GLU . 18800 1 203 . ALA . 18800 1 204 . LYS . 18800 1 205 . THR . 18800 1 206 . ALA . 18800 1 207 . PHE . 18800 1 208 . LEU . 18800 1 209 . LEU . 18800 1 210 . ASN . 18800 1 211 . ILE . 18800 1 212 . GLU . 18800 1 213 . LEU . 18800 1 214 . PHE . 18800 1 215 . GLU . 18800 1 216 . GLU . 18800 1 217 . LEU . 18800 1 218 . GLN . 18800 1 219 . ALA . 18800 1 220 . LEU . 18800 1 221 . LEU . 18800 1 222 . THR . 18800 1 223 . GLU . 18800 1 224 . GLU . 18800 1 225 . HIS . 18800 1 226 . LYS . 18800 1 227 . ASP . 18800 1 228 . GLN . 18800 1 229 . SER . 18800 1 230 . PRO . 18800 1 231 . SER . 18800 1 232 . GLN . 18800 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 . MET 1 1 18800 1 . GLU 2 2 18800 1 . ARG 3 3 18800 1 . PRO 4 4 18800 1 . GLN 5 5 18800 1 . LEU 6 6 18800 1 . ASP 7 7 18800 1 . SER 8 8 18800 1 . MET 9 9 18800 1 . SER 10 10 18800 1 . GLN 11 11 18800 1 . ASP 12 12 18800 1 . LEU 13 13 18800 1 . SER 14 14 18800 1 . GLU 15 15 18800 1 . ALA 16 16 18800 1 . LEU 17 17 18800 1 . LYS 18 18 18800 1 . GLU 19 19 18800 1 . ALA 20 20 18800 1 . THR 21 21 18800 1 . LYS 22 22 18800 1 . GLU 23 23 18800 1 . VAL 24 24 18800 1 . HIS 25 25 18800 1 . ILE 26 26 18800 1 . ARG 27 27 18800 1 . ALA 28 28 18800 1 . GLU 29 29 18800 1 . ASN 30 30 18800 1 . SER 31 31 18800 1 . GLU 32 32 18800 1 . PHE 33 33 18800 1 . MET 34 34 18800 1 . ARG 35 35 18800 1 . ASN 36 36 18800 1 . PHE 37 37 18800 1 . GLN 38 38 18800 1 . LYS 39 39 18800 1 . GLY 40 40 18800 1 . GLN 41 41 18800 1 . VAL 42 42 18800 1 . SER 43 43 18800 1 . ARG 44 44 18800 1 . GLU 45 45 18800 1 . GLY 46 46 18800 1 . PHE 47 47 18800 1 . LYS 48 48 18800 1 . LEU 49 49 18800 1 . VAL 50 50 18800 1 . MET 51 51 18800 1 . ALA 52 52 18800 1 . SER 53 53 18800 1 . LEU 54 54 18800 1 . TYR 55 55 18800 1 . HIS 56 56 18800 1 . ILE 57 57 18800 1 . TYR 58 58 18800 1 . THR 59 59 18800 1 . ALA 60 60 18800 1 . LEU 61 61 18800 1 . GLU 62 62 18800 1 . GLU 63 63 18800 1 . GLU 64 64 18800 1 . ILE 65 65 18800 1 . GLU 66 66 18800 1 . ARG 67 67 18800 1 . ASN 68 68 18800 1 . LYS 69 69 18800 1 . GLN 70 70 18800 1 . ASN 71 71 18800 1 . PRO 72 72 18800 1 . VAL 73 73 18800 1 . TYR 74 74 18800 1 . ALA 75 75 18800 1 . PRO 76 76 18800 1 . LEU 77 77 18800 1 . TYR 78 78 18800 1 . PHE 79 79 18800 1 . PRO 80 80 18800 1 . GLU 81 81 18800 1 . GLU 82 82 18800 1 . LEU 83 83 18800 1 . HIS 84 84 18800 1 . ARG 85 85 18800 1 . ARG 86 86 18800 1 . ALA 87 87 18800 1 . ALA 88 88 18800 1 . LEU 89 89 18800 1 . GLU 90 90 18800 1 . GLN 91 91 18800 1 . ASP 92 92 18800 1 . MET 93 93 18800 1 . ALA 94 94 18800 1 . PHE 95 95 18800 1 . TRP 96 96 18800 1 . TYR 97 97 18800 1 . GLY 98 98 18800 1 . PRO 99 99 18800 1 . HIS 100 100 18800 1 . TRP 101 101 18800 1 . GLN 102 102 18800 1 . GLU 103 103 18800 1 . ALA 104 104 18800 1 . ILE 105 105 18800 1 . PRO 106 106 18800 1 . TYR 107 107 18800 1 . THR 108 108 18800 1 . PRO 109 109 18800 1 . ALA 110 110 18800 1 . THR 111 111 18800 1 . GLN 112 112 18800 1 . HIS 113 113 18800 1 . TYR 114 114 18800 1 . VAL 115 115 18800 1 . LYS 116 116 18800 1 . ARG 117 117 18800 1 . LEU 118 118 18800 1 . HIS 119 119 18800 1 . GLU 120 120 18800 1 . VAL 121 121 18800 1 . GLY 122 122 18800 1 . GLY 123 123 18800 1 . THR 124 124 18800 1 . HIS 125 125 18800 1 . PRO 126 126 18800 1 . GLU 127 127 18800 1 . LEU 128 128 18800 1 . LEU 129 129 18800 1 . VAL 130 130 18800 1 . ALA 131 131 18800 1 . HIS 132 132 18800 1 . ALA 133 133 18800 1 . TYR 134 134 18800 1 . THR 135 135 18800 1 . ARG 136 136 18800 1 . TYR 137 137 18800 1 . LEU 138 138 18800 1 . GLY 139 139 18800 1 . ASP 140 140 18800 1 . LEU 141 141 18800 1 . SER 142 142 18800 1 . GLY 143 143 18800 1 . GLY 144 144 18800 1 . GLN 145 145 18800 1 . VAL 146 146 18800 1 . LEU 147 147 18800 1 . LYS 148 148 18800 1 . LYS 149 149 18800 1 . ILE 150 150 18800 1 . ALA 151 151 18800 1 . GLN 152 152 18800 1 . LYS 153 153 18800 1 . ALA 154 154 18800 1 . MET 155 155 18800 1 . ALA 156 156 18800 1 . LEU 157 157 18800 1 . PRO 158 158 18800 1 . SER 159 159 18800 1 . SER 160 160 18800 1 . GLY 161 161 18800 1 . GLU 162 162 18800 1 . GLY 163 163 18800 1 . LEU 164 164 18800 1 . ALA 165 165 18800 1 . PHE 166 166 18800 1 . PHE 167 167 18800 1 . THR 168 168 18800 1 . PHE 169 169 18800 1 . PRO 170 170 18800 1 . SER 171 171 18800 1 . ILE 172 172 18800 1 . ASP 173 173 18800 1 . ASN 174 174 18800 1 . PRO 175 175 18800 1 . THR 176 176 18800 1 . LYS 177 177 18800 1 . PHE 178 178 18800 1 . LYS 179 179 18800 1 . GLN 180 180 18800 1 . LEU 181 181 18800 1 . TYR 182 182 18800 1 . ARG 183 183 18800 1 . ALA 184 184 18800 1 . ARG 185 185 18800 1 . MET 186 186 18800 1 . ASN 187 187 18800 1 . THR 188 188 18800 1 . LEU 189 189 18800 1 . GLU 190 190 18800 1 . MET 191 191 18800 1 . THR 192 192 18800 1 . PRO 193 193 18800 1 . GLU 194 194 18800 1 . VAL 195 195 18800 1 . LYS 196 196 18800 1 . HIS 197 197 18800 1 . ARG 198 198 18800 1 . VAL 199 199 18800 1 . THR 200 200 18800 1 . GLU 201 201 18800 1 . GLU 202 202 18800 1 . ALA 203 203 18800 1 . LYS 204 204 18800 1 . THR 205 205 18800 1 . ALA 206 206 18800 1 . PHE 207 207 18800 1 . LEU 208 208 18800 1 . LEU 209 209 18800 1 . ASN 210 210 18800 1 . ILE 211 211 18800 1 . GLU 212 212 18800 1 . LEU 213 213 18800 1 . PHE 214 214 18800 1 . GLU 215 215 18800 1 . GLU 216 216 18800 1 . LEU 217 217 18800 1 . GLN 218 218 18800 1 . ALA 219 219 18800 1 . LEU 220 220 18800 1 . LEU 221 221 18800 1 . THR 222 222 18800 1 . GLU 223 223 18800 1 . GLU 224 224 18800 1 . HIS 225 225 18800 1 . LYS 226 226 18800 1 . ASP 227 227 18800 1 . GLN 228 228 18800 1 . SER 229 229 18800 1 . PRO 230 230 18800 1 . SER 231 231 18800 1 . GLN 232 232 18800 1 stop_ save_ save_entity_ZNH _Entity.Sf_category entity _Entity.Sf_framecode entity_ZNH _Entity.Entry_ID 18800 _Entity.ID 2 _Entity.BMRB_code ZNH _Entity.Name 'PROTOPORPHYRIN IX CONTAINING 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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZNH _Entity.Nonpolymer_comp_label $chem_comp_ZNH _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 626.051 _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 'PROTOPORPHYRIN IX CONTAINING ZN' BMRB 18800 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING ZN' BMRB 18800 2 ZNH 'Three letter code' 18800 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 ZNH $chem_comp_ZNH 18800 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 ZNH C1A 18800 2 2 1 ZNH C1B 18800 2 3 1 ZNH C1C 18800 2 4 1 ZNH C1D 18800 2 5 1 ZNH C2A 18800 2 6 1 ZNH C2B 18800 2 7 1 ZNH C2C 18800 2 8 1 ZNH C2D 18800 2 9 1 ZNH C3A 18800 2 10 1 ZNH C3B 18800 2 11 1 ZNH C3C 18800 2 12 1 ZNH C3D 18800 2 13 1 ZNH C4A 18800 2 14 1 ZNH C4B 18800 2 15 1 ZNH C4C 18800 2 16 1 ZNH C4D 18800 2 17 1 ZNH CAA 18800 2 18 1 ZNH CAB 18800 2 19 1 ZNH CAC 18800 2 20 1 ZNH CAD 18800 2 21 1 ZNH CBA 18800 2 22 1 ZNH CBB 18800 2 23 1 ZNH CBC 18800 2 24 1 ZNH CBD 18800 2 25 1 ZNH CGA 18800 2 26 1 ZNH CGD 18800 2 27 1 ZNH CHA 18800 2 28 1 ZNH CHB 18800 2 29 1 ZNH CHC 18800 2 30 1 ZNH CHD 18800 2 31 1 ZNH CMA 18800 2 32 1 ZNH CMB 18800 2 33 1 ZNH CMC 18800 2 34 1 ZNH CMD 18800 2 35 1 ZNH H2A 18800 2 36 1 ZNH H2D 18800 2 37 1 ZNH HAA1 18800 2 38 1 ZNH HAA2 18800 2 39 1 ZNH HAB 18800 2 40 1 ZNH HAC 18800 2 41 1 ZNH HAD1 18800 2 42 1 ZNH HAD2 18800 2 43 1 ZNH HBA1 18800 2 44 1 ZNH HBA2 18800 2 45 1 ZNH HBB1 18800 2 46 1 ZNH HBB2 18800 2 47 1 ZNH HBC1 18800 2 48 1 ZNH HBC2 18800 2 49 1 ZNH HBD1 18800 2 50 1 ZNH HBD2 18800 2 51 1 ZNH HHA 18800 2 52 1 ZNH HHB 18800 2 53 1 ZNH HHC 18800 2 54 1 ZNH HHD 18800 2 55 1 ZNH HMA1 18800 2 56 1 ZNH HMA2 18800 2 57 1 ZNH HMA3 18800 2 58 1 ZNH HMB1 18800 2 59 1 ZNH HMB2 18800 2 60 1 ZNH HMB3 18800 2 61 1 ZNH HMC1 18800 2 62 1 ZNH HMC2 18800 2 63 1 ZNH HMC3 18800 2 64 1 ZNH HMD1 18800 2 65 1 ZNH HMD2 18800 2 66 1 ZNH HMD3 18800 2 67 1 ZNH NA 18800 2 68 1 ZNH NB 18800 2 69 1 ZNH NC 18800 2 70 1 ZNH ND 18800 2 71 1 ZNH O1A 18800 2 72 1 ZNH O1D 18800 2 73 1 ZNH O2A 18800 2 74 1 ZNH O2D 18800 2 75 1 ZNH ZN 18800 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 18800 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $HO-1_complex . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 18800 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 18800 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $HO-1_complex . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET21a . . . 18800 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZNH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZNH _Chem_comp.Entry_ID 18800 _Chem_comp.ID ZNH _Chem_comp.Provenance PDB _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING ZN' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZNH _Chem_comp.PDB_code ZNH _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZNH _Chem_comp.Number_atoms_all 75 _Chem_comp.Number_atoms_nh 43 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Zn/h39,41H;/q-2;m/rC34H32N4O4Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31-16-32-24(10-12-34(41)42)20(6)28-15-30-22(8-2)18(4)27-14-29(21)35(25)43(36(27)30,37(26)31)38(28)32/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/f/h39,41H ; _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 . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 N4 O4 Zn' _Chem_comp.Formula_weight 626.051 _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 'not provided' _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1I55 _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 CC1=C(CCC(O)=O)C2=N3|[Zn]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C SMILES CACTVS 3.341 18800 ZNH CC1=C(CCC(O)=O)C2=N3|[Zn]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C SMILES_CANONICAL CACTVS 3.341 18800 ZNH Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C SMILES 'OpenEye OEToolkits' 1.5.0 18800 ZNH Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18800 ZNH FUTVBRXUIKZACV-UMRYFLQFDI InChIKey InChI 1.02b 18800 ZNH ; InChI=1/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Zn/h39,41H;/q-2;m/rC34H32N4O4Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31-16-32-24(10-12-34(41)42)20(6)28-15-30-22(8-2)18(4)27-14-29(21)35(25)43(36(27)30,37(26)31)38(28)32/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/f/h39,41H ; InChI InChI 1.02b 18800 ZNH 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 ZN . ZN . . N 0 . . . 0 no no . . . . 29.326 . 23.341 . 0.257 . . . . 1 . 18800 ZNH CHA CHA CHA CHA . C . . N 0 . . . 1 yes no . . . . 30.752 . 23.453 . -2.839 . . . . 2 . 18800 ZNH CHB CHB CHB CHB . C . . N 0 . . . 1 yes no . . . . 31.210 . 20.621 . 1.047 . . . . 3 . 18800 ZNH CHC CHC CHC CHC . C . . N 0 . . . 1 yes no . . . . 28.129 . 23.454 . 3.476 . . . . 4 . 18800 ZNH CHD CHD CHD CHD . C . . N 0 . . . 1 yes no . . . . 27.272 . 25.940 . -0.590 . . . . 5 . 18800 ZNH NA NA NA 'N A' . N . . N 0 . . . 1 yes no . . . . 30.741 . 22.246 . -0.735 . . . . 6 . 18800 ZNH C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 31.245 . 22.459 . -1.987 . . . . 7 . 18800 ZNH C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 32.274 . 21.494 . -2.292 . . . . 8 . 18800 ZNH C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 32.362 . 20.679 . -1.205 . . . . 9 . 18800 ZNH C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 31.400 . 21.158 . -0.233 . . . . 10 . 18800 ZNH CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 33.291 . 19.483 . -1.045 . . . . 11 . 18800 ZNH CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 33.094 . 21.400 . -3.581 . . . . 12 . 18800 ZNH CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 32.330 . 20.512 . -4.554 . . . . 13 . 18800 ZNH CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 33.087 . 20.229 . -5.839 . . . . 14 . 18800 ZNH O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 32.575 . 19.442 . -6.659 . . . . 15 . 18800 ZNH O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 34.190 . 20.781 . -6.035 . . . . 16 . 18800 ZNH NB NB NB 'N B' . N . . N 0 . . . 1 yes no . . . . 29.628 . 22.254 . 1.947 . . . . 17 . 18800 ZNH C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 30.381 . 21.109 . 2.053 . . . . 18 . 18800 ZNH C2B C2B C2B C2B . C . . N 0 . . . 1 no no . . . . 30.240 . 20.515 . 3.367 . . . . 19 . 18800 ZNH C3B C3B C3B C3B . C . . N 0 . . . 1 no no . . . . 29.425 . 21.349 . 4.086 . . . . 20 . 18800 ZNH C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 29.034 . 22.426 . 3.174 . . . . 21 . 18800 ZNH CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 30.816 . 19.160 . 3.775 . . . . 22 . 18800 ZNH CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 29.099 . 21.265 . 5.428 . . . . 23 . 18800 ZNH CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 30.084 . 21.394 . 6.395 . . . . 24 . 18800 ZNH NC NC NC 'N C' . N . . N 0 . . . 1 yes no . . . . 28.004 . 24.549 . 1.271 . . . . 25 . 18800 ZNH C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 27.651 . 24.439 . 2.596 . . . . 26 . 18800 ZNH C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 26.620 . 25.395 . 2.926 . . . . 27 . 18800 ZNH C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 26.325 . 26.070 . 1.770 . . . . 28 . 18800 ZNH C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 27.208 . 25.535 . 0.746 . . . . 29 . 18800 ZNH CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 26.035 . 25.566 . 4.323 . . . . 30 . 18800 ZNH CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 25.344 . 27.048 . 1.555 . . . . 31 . 18800 ZNH CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 25.207 . 28.203 . 2.309 . . . . 32 . 18800 ZNH ND ND ND 'N D' . N . . N 0 . . . 1 yes no . . . . 29.023 . 24.459 . -1.447 . . . . 33 . 18800 ZNH C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 28.110 . 25.461 . -1.617 . . . . 34 . 18800 ZNH C2D C2D C2D C2D . C . . N 0 . . . 1 no no . . . . 28.222 . 26.013 . -2.928 . . . . 35 . 18800 ZNH C3D C3D C3D C3D . C . . N 0 . . . 1 no no . . . . 29.243 . 25.340 . -3.544 . . . . 36 . 18800 ZNH C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 29.727 . 24.372 . -2.614 . . . . 37 . 18800 ZNH CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 27.353 . 27.131 . -3.494 . . . . 38 . 18800 ZNH CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 29.834 . 25.630 . -4.915 . . . . 39 . 18800 ZNH CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 30.962 . 26.634 . -4.701 . . . . 40 . 18800 ZNH CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 31.512 . 27.233 . -5.987 . . . . 41 . 18800 ZNH O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 31.086 . 26.836 . -7.093 . . . . 42 . 18800 ZNH O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 32.384 . 28.119 . -5.879 . . . . 43 . 18800 ZNH HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 31.239 . 23.521 . -3.826 . . . . 44 . 18800 ZNH HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 31.779 . 19.708 . 1.291 . . . . 45 . 18800 ZNH HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 27.754 . 23.491 . 4.512 . . . . 46 . 18800 ZNH HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 26.569 . 26.742 . -0.870 . . . . 47 . 18800 ZNH HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 no no . . . . 33.363 . 18.815 . -0.154 . . . . 48 . 18800 ZNH HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 no no . . . . 33.097 . 18.818 . -1.918 . . . . 49 . 18800 ZNH HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 no no . . . . 34.322 . 19.861 . -1.236 . . . . 50 . 18800 ZNH HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 no no . . . . 33.342 . 22.398 . -4.010 . . . . 51 . 18800 ZNH HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 no no . . . . 34.138 . 21.051 . -3.405 . . . . 52 . 18800 ZNH HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 no no . . . . 32.020 . 19.561 . -4.060 . . . . 53 . 18800 ZNH HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 no no . . . . 31.325 . 20.941 . -4.774 . . . . 54 . 18800 ZNH H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 34.663 . 20.603 . -6.839 . . . . 55 . 18800 ZNH HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 no no . . . . 30.707 . 18.702 . 4.786 . . . . 56 . 18800 ZNH HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 no no . . . . 30.435 . 18.412 . 3.040 . . . . 57 . 18800 ZNH HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 no no . . . . 31.907 . 19.192 . 3.550 . . . . 58 . 18800 ZNH HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 28.051 . 21.094 . 5.727 . . . . 59 . 18800 ZNH HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 no no . . . . 31.131 . 21.564 . 6.095 . . . . 60 . 18800 ZNH HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 no no . . . . 29.824 . 21.327 . 7.464 . . . . 61 . 18800 ZNH HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 no no . . . . 25.239 . 26.304 . 4.577 . . . . 62 . 18800 ZNH HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 no no . . . . 25.670 . 24.564 . 4.650 . . . . 63 . 18800 ZNH HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 no no . . . . 26.888 . 25.752 . 5.015 . . . . 64 . 18800 ZNH HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . 24.626 . 26.897 . 0.731 . . . . 65 . 18800 ZNH HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . 25.924 . 28.353 . 3.133 . . . . 66 . 18800 ZNH HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . 24.435 . 28.972 . 2.139 . . . . 67 . 18800 ZNH HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 no no . . . . 27.440 . 27.562 . -4.518 . . . . 68 . 18800 ZNH HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 no no . . . . 26.294 . 26.801 . -3.377 . . . . 69 . 18800 ZNH HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 no no . . . . 27.429 . 27.985 . -2.781 . . . . 70 . 18800 ZNH HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 no no . . . . 30.158 . 24.711 . -5.457 . . . . 71 . 18800 ZNH HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 no no . . . . 29.076 . 25.971 . -5.658 . . . . 72 . 18800 ZNH HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 no no . . . . 30.640 . 27.439 . -4.000 . . . . 73 . 18800 ZNH HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 no no . . . . 31.782 . 26.177 . -4.100 . . . . 74 . 18800 ZNH H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . 32.727 . 28.493 . -6.681 . . . . 75 . 18800 ZNH 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 ZN NA no N 1 . 18800 ZNH 2 . SING ZN NB no N 2 . 18800 ZNH 3 . SING ZN NC no N 3 . 18800 ZNH 4 . SING ZN ND no N 4 . 18800 ZNH 5 . DOUB CHA C1A yes N 5 . 18800 ZNH 6 . SING CHA C4D yes N 6 . 18800 ZNH 7 . SING CHA HHA no N 7 . 18800 ZNH 8 . DOUB CHB C4A yes N 8 . 18800 ZNH 9 . SING CHB C1B yes N 9 . 18800 ZNH 10 . SING CHB HHB no N 10 . 18800 ZNH 11 . DOUB CHC C4B yes N 11 . 18800 ZNH 12 . SING CHC C1C yes N 12 . 18800 ZNH 13 . SING CHC HHC no N 13 . 18800 ZNH 14 . SING CHD C4C yes N 14 . 18800 ZNH 15 . DOUB CHD C1D yes N 15 . 18800 ZNH 16 . SING CHD HHD no N 16 . 18800 ZNH 17 . SING NA C1A yes N 17 . 18800 ZNH 18 . SING NA C4A yes N 18 . 18800 ZNH 19 . SING C1A C2A yes N 19 . 18800 ZNH 20 . DOUB C2A C3A yes N 20 . 18800 ZNH 21 . SING C2A CAA no N 21 . 18800 ZNH 22 . SING C3A C4A yes N 22 . 18800 ZNH 23 . SING C3A CMA no N 23 . 18800 ZNH 24 . SING CMA HMA1 no N 24 . 18800 ZNH 25 . SING CMA HMA2 no N 25 . 18800 ZNH 26 . SING CMA HMA3 no N 26 . 18800 ZNH 27 . SING CAA CBA no N 27 . 18800 ZNH 28 . SING CAA HAA1 no N 28 . 18800 ZNH 29 . SING CAA HAA2 no N 29 . 18800 ZNH 30 . SING CBA CGA no N 30 . 18800 ZNH 31 . SING CBA HBA1 no N 31 . 18800 ZNH 32 . SING CBA HBA2 no N 32 . 18800 ZNH 33 . DOUB CGA O1A no N 33 . 18800 ZNH 34 . SING CGA O2A no N 34 . 18800 ZNH 35 . SING O2A H2A no N 35 . 18800 ZNH 36 . DOUB NB C1B yes N 36 . 18800 ZNH 37 . SING NB C4B yes N 37 . 18800 ZNH 38 . SING C1B C2B no N 38 . 18800 ZNH 39 . DOUB C2B C3B no N 39 . 18800 ZNH 40 . SING C2B CMB no N 40 . 18800 ZNH 41 . SING C3B C4B no N 41 . 18800 ZNH 42 . SING C3B CAB no N 42 . 18800 ZNH 43 . SING CMB HMB1 no N 43 . 18800 ZNH 44 . SING CMB HMB2 no N 44 . 18800 ZNH 45 . SING CMB HMB3 no N 45 . 18800 ZNH 46 . DOUB CAB CBB no N 46 . 18800 ZNH 47 . SING CAB HAB no N 47 . 18800 ZNH 48 . SING CBB HBB1 no N 48 . 18800 ZNH 49 . SING CBB HBB2 no N 49 . 18800 ZNH 50 . SING NC C1C yes N 50 . 18800 ZNH 51 . SING NC C4C yes N 51 . 18800 ZNH 52 . DOUB C1C C2C yes N 52 . 18800 ZNH 53 . SING C2C C3C yes N 53 . 18800 ZNH 54 . SING C2C CMC no N 54 . 18800 ZNH 55 . DOUB C3C C4C yes N 55 . 18800 ZNH 56 . SING C3C CAC no N 56 . 18800 ZNH 57 . SING CMC HMC1 no N 57 . 18800 ZNH 58 . SING CMC HMC2 no N 58 . 18800 ZNH 59 . SING CMC HMC3 no N 59 . 18800 ZNH 60 . DOUB CAC CBC no N 60 . 18800 ZNH 61 . SING CAC HAC no N 61 . 18800 ZNH 62 . SING CBC HBC1 no N 62 . 18800 ZNH 63 . SING CBC HBC2 no N 63 . 18800 ZNH 64 . SING ND C1D yes N 64 . 18800 ZNH 65 . DOUB ND C4D yes N 65 . 18800 ZNH 66 . SING C1D C2D no N 66 . 18800 ZNH 67 . DOUB C2D C3D no N 67 . 18800 ZNH 68 . SING C2D CMD no N 68 . 18800 ZNH 69 . SING C3D C4D no N 69 . 18800 ZNH 70 . SING C3D CAD no N 70 . 18800 ZNH 71 . SING CMD HMD1 no N 71 . 18800 ZNH 72 . SING CMD HMD2 no N 72 . 18800 ZNH 73 . SING CMD HMD3 no N 73 . 18800 ZNH 74 . SING CAD CBD no N 74 . 18800 ZNH 75 . SING CAD HAD1 no N 75 . 18800 ZNH 76 . SING CAD HAD2 no N 76 . 18800 ZNH 77 . SING CBD CGD no N 77 . 18800 ZNH 78 . SING CBD HBD1 no N 78 . 18800 ZNH 79 . SING CBD HBD2 no N 79 . 18800 ZNH 80 . DOUB CGD O1D no N 80 . 18800 ZNH 81 . SING CGD O2D no N 81 . 18800 ZNH 82 . SING O2D H2D no N 82 . 18800 ZNH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18800 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'heme oxygenase 1' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $HO-1_complex . . 1.0 . . mM . . . . 18800 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18800 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18800 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18800 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 18800 _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 7 . pH 18800 1 pressure 1 . atm 18800 1 temperature 298 . K 18800 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18800 _Software.ID 1 _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' . . 18800 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18800 1 processing 18800 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 18800 _Software.ID 2 _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' . . 18800 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18800 2 stop_ save_ save_Kujira _Software.Sf_category software _Software.Sf_framecode Kujira _Software.Entry_ID 18800 _Software.ID 3 _Software.Name Kujira _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'RIKEN, Naohiro Kobayashi' . . 18800 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automated peak assignment' 18800 3 'chemical shift assignment' 18800 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18800 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 18800 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 18800 _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 DRX . 600 . . . 18800 1 2 spectrometer_2 Bruker DMX . 750 . . . 18800 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 18800 _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 . . . . . . . . . . . . . . . . . . . . . 18800 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18800 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18800 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18800 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18800 1 6 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18800 1 7 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18800 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18800 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 18800 _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 0.00 external indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 18800 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 18800 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 18800 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18800 _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' . . . 18800 1 2 '3D HNCO' . . . 18800 1 3 '3D HNCA' . . . 18800 1 4 '3D HN(CO)CA' . . . 18800 1 5 '3D HNCACB' . . . 18800 1 6 '3D HN(CA)CO' . . . 18800 1 7 '3D HN(CO)CACB' . . . 18800 1 8 '3D 1H-15N NOESY' . . . 18800 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 2 2 GLU C C 13 176.003 0.300 . 1 . . . . 2 GLU C . 18800 1 2 . 1 1 2 2 GLU CA C 13 55.991 0.300 . 1 . . . . 2 GLU CA . 18800 1 3 . 1 1 2 2 GLU CB C 13 29.639 0.300 . 1 . . . . 2 GLU CB . 18800 1 4 . 1 1 3 3 ARG H H 1 8.449 0.030 . 1 . . . . 3 ARG H . 18800 1 5 . 1 1 3 3 ARG C C 13 174.169 0.300 . 1 . . . . 3 ARG C . 18800 1 6 . 1 1 3 3 ARG CA C 13 53.672 0.300 . 1 . . . . 3 ARG CA . 18800 1 7 . 1 1 3 3 ARG CB C 13 29.322 0.300 . 1 . . . . 3 ARG CB . 18800 1 8 . 1 1 3 3 ARG N N 15 123.759 0.300 . 1 . . . . 3 ARG N . 18800 1 9 . 1 1 4 4 PRO C C 13 176.832 0.300 . 1 . . . . 4 PRO C . 18800 1 10 . 1 1 4 4 PRO CA C 13 62.842 0.300 . 1 . . . . 4 PRO CA . 18800 1 11 . 1 1 4 4 PRO CB C 13 31.384 0.300 . 1 . . . . 4 PRO CB . 18800 1 12 . 1 1 5 5 GLN H H 1 8.412 0.030 . 1 . . . . 5 GLN H . 18800 1 13 . 1 1 5 5 GLN C C 13 176.094 0.300 . 1 . . . . 5 GLN C . 18800 1 14 . 1 1 5 5 GLN CA C 13 55.464 0.300 . 1 . . . . 5 GLN CA . 18800 1 15 . 1 1 5 5 GLN CB C 13 28.608 0.300 . 1 . . . . 5 GLN CB . 18800 1 16 . 1 1 5 5 GLN N N 15 121.254 0.300 . 1 . . . . 5 GLN N . 18800 1 17 . 1 1 6 6 LEU H H 1 8.221 0.030 . 1 . . . . 6 LEU H . 18800 1 18 . 1 1 6 6 LEU C C 13 177.274 0.300 . 1 . . . . 6 LEU C . 18800 1 19 . 1 1 6 6 LEU CA C 13 54.891 0.300 . 1 . . . . 6 LEU CA . 18800 1 20 . 1 1 6 6 LEU CB C 13 41.455 0.300 . 1 . . . . 6 LEU CB . 18800 1 21 . 1 1 6 6 LEU N N 15 123.882 0.300 . 1 . . . . 6 LEU N . 18800 1 22 . 1 1 7 7 ASP H H 1 8.309 0.030 . 1 . . . . 7 ASP H . 18800 1 23 . 1 1 7 7 ASP C C 13 176.637 0.300 . 1 . . . . 7 ASP C . 18800 1 24 . 1 1 7 7 ASP CA C 13 54.188 0.300 . 1 . . . . 7 ASP CA . 18800 1 25 . 1 1 7 7 ASP CB C 13 40.775 0.300 . 1 . . . . 7 ASP CB . 18800 1 26 . 1 1 7 7 ASP N N 15 121.544 0.300 . 1 . . . . 7 ASP N . 18800 1 27 . 1 1 8 8 SER H H 1 8.170 0.030 . 1 . . . . 8 SER H . 18800 1 28 . 1 1 8 8 SER C C 13 174.980 0.300 . 1 . . . . 8 SER C . 18800 1 29 . 1 1 8 8 SER CA C 13 58.644 0.300 . 1 . . . . 8 SER CA . 18800 1 30 . 1 1 8 8 SER CB C 13 63.544 0.300 . 1 . . . . 8 SER CB . 18800 1 31 . 1 1 8 8 SER N N 15 116.433 0.300 . 1 . . . . 8 SER N . 18800 1 32 . 1 1 9 9 MET H H 1 8.242 0.030 . 1 . . . . 9 MET H . 18800 1 33 . 1 1 9 9 MET C C 13 176.356 0.300 . 1 . . . . 9 MET C . 18800 1 34 . 1 1 9 9 MET CA C 13 55.447 0.300 . 1 . . . . 9 MET CA . 18800 1 35 . 1 1 9 9 MET CB C 13 32.138 0.300 . 1 . . . . 9 MET CB . 18800 1 36 . 1 1 9 9 MET N N 15 121.810 0.300 . 1 . . . . 9 MET N . 18800 1 37 . 1 1 10 10 SER H H 1 8.175 0.030 . 1 . . . . 10 SER H . 18800 1 38 . 1 1 10 10 SER C C 13 174.272 0.300 . 1 . . . . 10 SER C . 18800 1 39 . 1 1 10 10 SER CA C 13 58.167 0.300 . 1 . . . . 10 SER CA . 18800 1 40 . 1 1 10 10 SER CB C 13 63.594 0.300 . 1 . . . . 10 SER CB . 18800 1 41 . 1 1 10 10 SER N N 15 116.867 0.300 . 1 . . . . 10 SER N . 18800 1 42 . 1 1 11 11 GLN H H 1 8.142 0.030 . 1 . . . . 11 GLN H . 18800 1 43 . 1 1 11 11 GLN C C 13 175.638 0.300 . 1 . . . . 11 GLN C . 18800 1 44 . 1 1 11 11 GLN CA C 13 55.180 0.300 . 1 . . . . 11 GLN CA . 18800 1 45 . 1 1 11 11 GLN CB C 13 29.513 0.300 . 1 . . . . 11 GLN CB . 18800 1 46 . 1 1 11 11 GLN N N 15 123.007 0.300 . 1 . . . . 11 GLN N . 18800 1 47 . 1 1 12 12 ASP H H 1 8.593 0.030 . 1 . . . . 12 ASP H . 18800 1 48 . 1 1 12 12 ASP C C 13 176.851 0.300 . 1 . . . . 12 ASP C . 18800 1 49 . 1 1 12 12 ASP CA C 13 54.326 0.300 . 1 . . . . 12 ASP CA . 18800 1 50 . 1 1 12 12 ASP CB C 13 40.344 0.300 . 1 . . . . 12 ASP CB . 18800 1 51 . 1 1 12 12 ASP N N 15 124.452 0.300 . 1 . . . . 12 ASP N . 18800 1 52 . 1 1 13 13 LEU H H 1 9.081 0.030 . 1 . . . . 13 LEU H . 18800 1 53 . 1 1 13 13 LEU C C 13 178.111 0.300 . 1 . . . . 13 LEU C . 18800 1 54 . 1 1 13 13 LEU CA C 13 58.134 0.300 . 1 . . . . 13 LEU CA . 18800 1 55 . 1 1 13 13 LEU CB C 13 40.385 0.300 . 1 . . . . 13 LEU CB . 18800 1 56 . 1 1 13 13 LEU N N 15 126.595 0.300 . 1 . . . . 13 LEU N . 18800 1 57 . 1 1 14 14 SER H H 1 9.986 0.030 . 1 . . . . 14 SER H . 18800 1 58 . 1 1 14 14 SER C C 13 177.071 0.300 . 1 . . . . 14 SER C . 18800 1 59 . 1 1 14 14 SER CA C 13 62.525 0.300 . 1 . . . . 14 SER CA . 18800 1 60 . 1 1 14 14 SER CB C 13 60.887 0.300 . 1 . . . . 14 SER CB . 18800 1 61 . 1 1 14 14 SER N N 15 114.275 0.300 . 1 . . . . 14 SER N . 18800 1 62 . 1 1 15 15 GLU H H 1 7.129 0.030 . 1 . . . . 15 GLU H . 18800 1 63 . 1 1 15 15 GLU C C 13 178.303 0.300 . 1 . . . . 15 GLU C . 18800 1 64 . 1 1 15 15 GLU CA C 13 57.895 0.300 . 1 . . . . 15 GLU CA . 18800 1 65 . 1 1 15 15 GLU CB C 13 28.958 0.300 . 1 . . . . 15 GLU CB . 18800 1 66 . 1 1 15 15 GLU N N 15 124.547 0.300 . 1 . . . . 15 GLU N . 18800 1 67 . 1 1 16 16 ALA H H 1 8.483 0.030 . 1 . . . . 16 ALA H . 18800 1 68 . 1 1 16 16 ALA C C 13 181.527 0.300 . 1 . . . . 16 ALA C . 18800 1 69 . 1 1 16 16 ALA CA C 13 54.524 0.300 . 1 . . . . 16 ALA CA . 18800 1 70 . 1 1 16 16 ALA CB C 13 17.291 0.300 . 1 . . . . 16 ALA CB . 18800 1 71 . 1 1 16 16 ALA N N 15 123.992 0.300 . 1 . . . . 16 ALA N . 18800 1 72 . 1 1 17 17 LEU H H 1 8.762 0.030 . 1 . . . . 17 LEU H . 18800 1 73 . 1 1 17 17 LEU C C 13 178.829 0.300 . 1 . . . . 17 LEU C . 18800 1 74 . 1 1 17 17 LEU CA C 13 57.968 0.300 . 1 . . . . 17 LEU CA . 18800 1 75 . 1 1 17 17 LEU CB C 13 40.547 0.300 . 1 . . . . 17 LEU CB . 18800 1 76 . 1 1 17 17 LEU N N 15 119.238 0.300 . 1 . . . . 17 LEU N . 18800 1 77 . 1 1 18 18 LYS H H 1 7.256 0.030 . 1 . . . . 18 LYS H . 18800 1 78 . 1 1 18 18 LYS C C 13 179.023 0.300 . 1 . . . . 18 LYS C . 18800 1 79 . 1 1 18 18 LYS CA C 13 59.079 0.300 . 1 . . . . 18 LYS CA . 18800 1 80 . 1 1 18 18 LYS CB C 13 31.587 0.300 . 1 . . . . 18 LYS CB . 18800 1 81 . 1 1 18 18 LYS N N 15 122.681 0.300 . 1 . . . . 18 LYS N . 18800 1 82 . 1 1 19 19 GLU H H 1 8.080 0.030 . 1 . . . . 19 GLU H . 18800 1 83 . 1 1 19 19 GLU C C 13 179.325 0.300 . 1 . . . . 19 GLU C . 18800 1 84 . 1 1 19 19 GLU CA C 13 58.493 0.300 . 1 . . . . 19 GLU CA . 18800 1 85 . 1 1 19 19 GLU CB C 13 28.821 0.300 . 1 . . . . 19 GLU CB . 18800 1 86 . 1 1 19 19 GLU N N 15 117.472 0.300 . 1 . . . . 19 GLU N . 18800 1 87 . 1 1 20 20 ALA H H 1 8.222 0.030 . 1 . . . . 20 ALA H . 18800 1 88 . 1 1 20 20 ALA C C 13 179.485 0.300 . 1 . . . . 20 ALA C . 18800 1 89 . 1 1 20 20 ALA CA C 13 53.866 0.300 . 1 . . . . 20 ALA CA . 18800 1 90 . 1 1 20 20 ALA CB C 13 18.935 0.300 . 1 . . . . 20 ALA CB . 18800 1 91 . 1 1 20 20 ALA N N 15 119.048 0.300 . 1 . . . . 20 ALA N . 18800 1 92 . 1 1 21 21 THR H H 1 7.312 0.030 . 1 . . . . 21 THR H . 18800 1 93 . 1 1 21 21 THR C C 13 173.445 0.300 . 1 . . . . 21 THR C . 18800 1 94 . 1 1 21 21 THR CA C 13 60.056 0.300 . 1 . . . . 21 THR CA . 18800 1 95 . 1 1 21 21 THR CB C 13 68.852 0.300 . 1 . . . . 21 THR CB . 18800 1 96 . 1 1 21 21 THR N N 15 102.646 0.300 . 1 . . . . 21 THR N . 18800 1 97 . 1 1 22 22 LYS H H 1 6.728 0.030 . 1 . . . . 22 LYS H . 18800 1 98 . 1 1 22 22 LYS C C 13 178.178 0.300 . 1 . . . . 22 LYS C . 18800 1 99 . 1 1 22 22 LYS CA C 13 59.661 0.300 . 1 . . . . 22 LYS CA . 18800 1 100 . 1 1 22 22 LYS CB C 13 31.422 0.300 . 1 . . . . 22 LYS CB . 18800 1 101 . 1 1 22 22 LYS N N 15 123.253 0.300 . 1 . . . . 22 LYS N . 18800 1 102 . 1 1 23 23 GLU H H 1 7.825 0.030 . 1 . . . . 23 GLU H . 18800 1 103 . 1 1 23 23 GLU C C 13 180.028 0.300 . 1 . . . . 23 GLU C . 18800 1 104 . 1 1 23 23 GLU CA C 13 59.096 0.300 . 1 . . . . 23 GLU CA . 18800 1 105 . 1 1 23 23 GLU CB C 13 27.855 0.300 . 1 . . . . 23 GLU CB . 18800 1 106 . 1 1 23 23 GLU N N 15 117.417 0.300 . 1 . . . . 23 GLU N . 18800 1 107 . 1 1 24 24 VAL H H 1 7.743 0.030 . 1 . . . . 24 VAL H . 18800 1 108 . 1 1 24 24 VAL C C 13 176.873 0.300 . 1 . . . . 24 VAL C . 18800 1 109 . 1 1 24 24 VAL CA C 13 63.972 0.300 . 1 . . . . 24 VAL CA . 18800 1 110 . 1 1 24 24 VAL CB C 13 30.546 0.300 . 1 . . . . 24 VAL CB . 18800 1 111 . 1 1 24 24 VAL N N 15 114.808 0.300 . 1 . . . . 24 VAL N . 18800 1 112 . 1 1 25 25 HIS H H 1 7.675 0.030 . 1 . . . . 25 HIS H . 18800 1 113 . 1 1 25 25 HIS C C 13 176.654 0.300 . 1 . . . . 25 HIS C . 18800 1 114 . 1 1 25 25 HIS CA C 13 59.527 0.300 . 1 . . . . 25 HIS CA . 18800 1 115 . 1 1 25 25 HIS CB C 13 25.674 0.300 . 1 . . . . 25 HIS CB . 18800 1 116 . 1 1 25 25 HIS N N 15 122.246 0.300 . 1 . . . . 25 HIS N . 18800 1 117 . 1 1 26 26 ILE H H 1 6.630 0.030 . 1 . . . . 26 ILE H . 18800 1 118 . 1 1 26 26 ILE C C 13 178.593 0.300 . 1 . . . . 26 ILE C . 18800 1 119 . 1 1 26 26 ILE CA C 13 63.913 0.300 . 1 . . . . 26 ILE CA . 18800 1 120 . 1 1 26 26 ILE CB C 13 37.015 0.300 . 1 . . . . 26 ILE CB . 18800 1 121 . 1 1 26 26 ILE N N 15 119.695 0.300 . 1 . . . . 26 ILE N . 18800 1 122 . 1 1 27 27 ARG H H 1 7.120 0.030 . 1 . . . . 27 ARG H . 18800 1 123 . 1 1 27 27 ARG C C 13 178.423 0.300 . 1 . . . . 27 ARG C . 18800 1 124 . 1 1 27 27 ARG CA C 13 58.696 0.300 . 1 . . . . 27 ARG CA . 18800 1 125 . 1 1 27 27 ARG CB C 13 29.362 0.300 . 1 . . . . 27 ARG CB . 18800 1 126 . 1 1 27 27 ARG N N 15 118.444 0.300 . 1 . . . . 27 ARG N . 18800 1 127 . 1 1 28 28 ALA H H 1 7.798 0.030 . 1 . . . . 28 ALA H . 18800 1 128 . 1 1 28 28 ALA C C 13 179.734 0.300 . 1 . . . . 28 ALA C . 18800 1 129 . 1 1 28 28 ALA CA C 13 55.519 0.300 . 1 . . . . 28 ALA CA . 18800 1 130 . 1 1 28 28 ALA CB C 13 16.691 0.300 . 1 . . . . 28 ALA CB . 18800 1 131 . 1 1 28 28 ALA N N 15 122.383 0.300 . 1 . . . . 28 ALA N . 18800 1 132 . 1 1 29 29 GLU H H 1 7.741 0.030 . 1 . . . . 29 GLU H . 18800 1 133 . 1 1 29 29 GLU C C 13 175.407 0.300 . 1 . . . . 29 GLU C . 18800 1 134 . 1 1 29 29 GLU CA C 13 58.847 0.300 . 1 . . . . 29 GLU CA . 18800 1 135 . 1 1 29 29 GLU CB C 13 28.441 0.300 . 1 . . . . 29 GLU CB . 18800 1 136 . 1 1 29 29 GLU N N 15 118.317 0.300 . 1 . . . . 29 GLU N . 18800 1 137 . 1 1 30 30 ASN H H 1 7.294 0.030 . 1 . . . . 30 ASN H . 18800 1 138 . 1 1 30 30 ASN C C 13 175.161 0.300 . 1 . . . . 30 ASN C . 18800 1 139 . 1 1 30 30 ASN CA C 13 52.685 0.300 . 1 . . . . 30 ASN CA . 18800 1 140 . 1 1 30 30 ASN CB C 13 38.970 0.300 . 1 . . . . 30 ASN CB . 18800 1 141 . 1 1 30 30 ASN N N 15 111.603 0.300 . 1 . . . . 30 ASN N . 18800 1 142 . 1 1 31 31 SER H H 1 7.387 0.030 . 1 . . . . 31 SER H . 18800 1 143 . 1 1 31 31 SER C C 13 174.766 0.300 . 1 . . . . 31 SER C . 18800 1 144 . 1 1 31 31 SER CA C 13 58.922 0.300 . 1 . . . . 31 SER CA . 18800 1 145 . 1 1 31 31 SER CB C 13 63.978 0.300 . 1 . . . . 31 SER CB . 18800 1 146 . 1 1 31 31 SER N N 15 119.178 0.300 . 1 . . . . 31 SER N . 18800 1 147 . 1 1 32 32 GLU H H 1 9.269 0.030 . 1 . . . . 32 GLU H . 18800 1 148 . 1 1 32 32 GLU C C 13 178.099 0.300 . 1 . . . . 32 GLU C . 18800 1 149 . 1 1 32 32 GLU CA C 13 60.584 0.300 . 1 . . . . 32 GLU CA . 18800 1 150 . 1 1 32 32 GLU CB C 13 29.056 0.300 . 1 . . . . 32 GLU CB . 18800 1 151 . 1 1 32 32 GLU N N 15 127.279 0.300 . 1 . . . . 32 GLU N . 18800 1 152 . 1 1 33 33 PHE H H 1 9.597 0.030 . 1 . . . . 33 PHE H . 18800 1 153 . 1 1 33 33 PHE C C 13 178.946 0.300 . 1 . . . . 33 PHE C . 18800 1 154 . 1 1 33 33 PHE CA C 13 62.078 0.300 . 1 . . . . 33 PHE CA . 18800 1 155 . 1 1 33 33 PHE CB C 13 40.703 0.300 . 1 . . . . 33 PHE CB . 18800 1 156 . 1 1 33 33 PHE N N 15 117.523 0.300 . 1 . . . . 33 PHE N . 18800 1 157 . 1 1 34 34 MET H H 1 7.282 0.030 . 1 . . . . 34 MET H . 18800 1 158 . 1 1 34 34 MET C C 13 179.921 0.300 . 1 . . . . 34 MET C . 18800 1 159 . 1 1 34 34 MET CA C 13 56.377 0.300 . 1 . . . . 34 MET CA . 18800 1 160 . 1 1 34 34 MET CB C 13 32.693 0.300 . 1 . . . . 34 MET CB . 18800 1 161 . 1 1 34 34 MET N N 15 116.269 0.300 . 1 . . . . 34 MET N . 18800 1 162 . 1 1 35 35 ARG H H 1 9.506 0.030 . 1 . . . . 35 ARG H . 18800 1 163 . 1 1 35 35 ARG C C 13 179.718 0.300 . 1 . . . . 35 ARG C . 18800 1 164 . 1 1 35 35 ARG CA C 13 59.399 0.300 . 1 . . . . 35 ARG CA . 18800 1 165 . 1 1 35 35 ARG CB C 13 29.084 0.300 . 1 . . . . 35 ARG CB . 18800 1 166 . 1 1 35 35 ARG N N 15 125.730 0.300 . 1 . . . . 35 ARG N . 18800 1 167 . 1 1 36 36 ASN H H 1 8.426 0.030 . 1 . . . . 36 ASN H . 18800 1 168 . 1 1 36 36 ASN C C 13 177.973 0.300 . 1 . . . . 36 ASN C . 18800 1 169 . 1 1 36 36 ASN CA C 13 55.517 0.300 . 1 . . . . 36 ASN CA . 18800 1 170 . 1 1 36 36 ASN CB C 13 36.341 0.300 . 1 . . . . 36 ASN CB . 18800 1 171 . 1 1 36 36 ASN N N 15 118.954 0.300 . 1 . . . . 36 ASN N . 18800 1 172 . 1 1 37 37 PHE H H 1 8.044 0.030 . 1 . . . . 37 PHE H . 18800 1 173 . 1 1 37 37 PHE C C 13 180.298 0.300 . 1 . . . . 37 PHE C . 18800 1 174 . 1 1 37 37 PHE CA C 13 59.645 0.300 . 1 . . . . 37 PHE CA . 18800 1 175 . 1 1 37 37 PHE CB C 13 38.046 0.300 . 1 . . . . 37 PHE CB . 18800 1 176 . 1 1 37 37 PHE N N 15 123.747 0.300 . 1 . . . . 37 PHE N . 18800 1 177 . 1 1 38 38 GLN H H 1 8.571 0.030 . 1 . . . . 38 GLN H . 18800 1 178 . 1 1 38 38 GLN C C 13 176.941 0.300 . 1 . . . . 38 GLN C . 18800 1 179 . 1 1 38 38 GLN CA C 13 59.462 0.300 . 1 . . . . 38 GLN CA . 18800 1 180 . 1 1 38 38 GLN CB C 13 29.632 0.300 . 1 . . . . 38 GLN CB . 18800 1 181 . 1 1 38 38 GLN N N 15 116.978 0.300 . 1 . . . . 38 GLN N . 18800 1 182 . 1 1 39 39 LYS H H 1 7.530 0.030 . 1 . . . . 39 LYS H . 18800 1 183 . 1 1 39 39 LYS C C 13 176.803 0.300 . 1 . . . . 39 LYS C . 18800 1 184 . 1 1 39 39 LYS CA C 13 55.892 0.300 . 1 . . . . 39 LYS CA . 18800 1 185 . 1 1 39 39 LYS CB C 13 32.025 0.300 . 1 . . . . 39 LYS CB . 18800 1 186 . 1 1 39 39 LYS N N 15 116.886 0.300 . 1 . . . . 39 LYS N . 18800 1 187 . 1 1 40 40 GLY H H 1 8.273 0.030 . 1 . . . . 40 GLY H . 18800 1 188 . 1 1 40 40 GLY C C 13 174.050 0.300 . 1 . . . . 40 GLY C . 18800 1 189 . 1 1 40 40 GLY CA C 13 45.097 0.300 . 1 . . . . 40 GLY CA . 18800 1 190 . 1 1 40 40 GLY N N 15 108.994 0.300 . 1 . . . . 40 GLY N . 18800 1 191 . 1 1 41 41 GLN H H 1 8.137 0.030 . 1 . . . . 41 GLN H . 18800 1 192 . 1 1 41 41 GLN C C 13 173.793 0.300 . 1 . . . . 41 GLN C . 18800 1 193 . 1 1 41 41 GLN CA C 13 53.918 0.300 . 1 . . . . 41 GLN CA . 18800 1 194 . 1 1 41 41 GLN CB C 13 27.181 0.300 . 1 . . . . 41 GLN CB . 18800 1 195 . 1 1 41 41 GLN N N 15 121.641 0.300 . 1 . . . . 41 GLN N . 18800 1 196 . 1 1 42 42 VAL H H 1 7.119 0.030 . 1 . . . . 42 VAL H . 18800 1 197 . 1 1 42 42 VAL C C 13 172.926 0.300 . 1 . . . . 42 VAL C . 18800 1 198 . 1 1 42 42 VAL CA C 13 59.434 0.300 . 1 . . . . 42 VAL CA . 18800 1 199 . 1 1 42 42 VAL CB C 13 32.415 0.300 . 1 . . . . 42 VAL CB . 18800 1 200 . 1 1 42 42 VAL N N 15 121.558 0.300 . 1 . . . . 42 VAL N . 18800 1 201 . 1 1 43 43 SER H H 1 8.610 0.030 . 1 . . . . 43 SER H . 18800 1 202 . 1 1 43 43 SER C C 13 174.570 0.300 . 1 . . . . 43 SER C . 18800 1 203 . 1 1 43 43 SER CA C 13 55.305 0.300 . 1 . . . . 43 SER CA . 18800 1 204 . 1 1 43 43 SER CB C 13 66.122 0.300 . 1 . . . . 43 SER CB . 18800 1 205 . 1 1 43 43 SER N N 15 123.334 0.300 . 1 . . . . 43 SER N . 18800 1 206 . 1 1 44 44 ARG H H 1 8.978 0.030 . 1 . . . . 44 ARG H . 18800 1 207 . 1 1 44 44 ARG C C 13 178.118 0.300 . 1 . . . . 44 ARG C . 18800 1 208 . 1 1 44 44 ARG CA C 13 60.084 0.300 . 1 . . . . 44 ARG CA . 18800 1 209 . 1 1 44 44 ARG CB C 13 29.639 0.300 . 1 . . . . 44 ARG CB . 18800 1 210 . 1 1 44 44 ARG N N 15 122.636 0.300 . 1 . . . . 44 ARG N . 18800 1 211 . 1 1 45 45 GLU H H 1 8.452 0.030 . 1 . . . . 45 GLU H . 18800 1 212 . 1 1 45 45 GLU C C 13 179.700 0.300 . 1 . . . . 45 GLU C . 18800 1 213 . 1 1 45 45 GLU CA C 13 59.422 0.300 . 1 . . . . 45 GLU CA . 18800 1 214 . 1 1 45 45 GLU CB C 13 28.105 0.300 . 1 . . . . 45 GLU CB . 18800 1 215 . 1 1 45 45 GLU N N 15 116.103 0.300 . 1 . . . . 45 GLU N . 18800 1 216 . 1 1 46 46 GLY H H 1 8.263 0.030 . 1 . . . . 46 GLY H . 18800 1 217 . 1 1 46 46 GLY C C 13 174.786 0.300 . 1 . . . . 46 GLY C . 18800 1 218 . 1 1 46 46 GLY CA C 13 47.432 0.300 . 1 . . . . 46 GLY CA . 18800 1 219 . 1 1 46 46 GLY N N 15 109.340 0.300 . 1 . . . . 46 GLY N . 18800 1 220 . 1 1 47 47 PHE H H 1 8.819 0.030 . 1 . . . . 47 PHE H . 18800 1 221 . 1 1 47 47 PHE C C 13 177.262 0.300 . 1 . . . . 47 PHE C . 18800 1 222 . 1 1 47 47 PHE CA C 13 61.388 0.300 . 1 . . . . 47 PHE CA . 18800 1 223 . 1 1 47 47 PHE CB C 13 39.294 0.300 . 1 . . . . 47 PHE CB . 18800 1 224 . 1 1 47 47 PHE N N 15 123.753 0.300 . 1 . . . . 47 PHE N . 18800 1 225 . 1 1 48 48 LYS H H 1 8.228 0.030 . 1 . . . . 48 LYS H . 18800 1 226 . 1 1 48 48 LYS C C 13 179.269 0.300 . 1 . . . . 48 LYS C . 18800 1 227 . 1 1 48 48 LYS CA C 13 60.130 0.300 . 1 . . . . 48 LYS CA . 18800 1 228 . 1 1 48 48 LYS CB C 13 30.311 0.300 . 1 . . . . 48 LYS CB . 18800 1 229 . 1 1 48 48 LYS N N 15 116.708 0.300 . 1 . . . . 48 LYS N . 18800 1 230 . 1 1 49 49 LEU H H 1 7.368 0.030 . 1 . . . . 49 LEU H . 18800 1 231 . 1 1 49 49 LEU C C 13 179.370 0.300 . 1 . . . . 49 LEU C . 18800 1 232 . 1 1 49 49 LEU CA C 13 58.171 0.300 . 1 . . . . 49 LEU CA . 18800 1 233 . 1 1 49 49 LEU CB C 13 41.642 0.300 . 1 . . . . 49 LEU CB . 18800 1 234 . 1 1 49 49 LEU N N 15 121.109 0.300 . 1 . . . . 49 LEU N . 18800 1 235 . 1 1 50 50 VAL H H 1 7.945 0.030 . 1 . . . . 50 VAL H . 18800 1 236 . 1 1 50 50 VAL C C 13 176.522 0.300 . 1 . . . . 50 VAL C . 18800 1 237 . 1 1 50 50 VAL CA C 13 65.034 0.300 . 1 . . . . 50 VAL CA . 18800 1 238 . 1 1 50 50 VAL CB C 13 30.129 0.300 . 1 . . . . 50 VAL CB . 18800 1 239 . 1 1 50 50 VAL N N 15 120.199 0.300 . 1 . . . . 50 VAL N . 18800 1 240 . 1 1 51 51 MET H H 1 7.856 0.030 . 1 . . . . 51 MET H . 18800 1 241 . 1 1 51 51 MET C C 13 178.603 0.300 . 1 . . . . 51 MET C . 18800 1 242 . 1 1 51 51 MET CA C 13 56.298 0.300 . 1 . . . . 51 MET CA . 18800 1 243 . 1 1 51 51 MET CB C 13 27.393 0.300 . 1 . . . . 51 MET CB . 18800 1 244 . 1 1 51 51 MET N N 15 119.779 0.300 . 1 . . . . 51 MET N . 18800 1 245 . 1 1 52 52 ALA H H 1 8.104 0.030 . 1 . . . . 52 ALA H . 18800 1 246 . 1 1 52 52 ALA C C 13 179.341 0.300 . 1 . . . . 52 ALA C . 18800 1 247 . 1 1 52 52 ALA CA C 13 54.206 0.300 . 1 . . . . 52 ALA CA . 18800 1 248 . 1 1 52 52 ALA CB C 13 17.831 0.300 . 1 . . . . 52 ALA CB . 18800 1 249 . 1 1 52 52 ALA N N 15 121.651 0.300 . 1 . . . . 52 ALA N . 18800 1 250 . 1 1 53 53 SER H H 1 7.557 0.030 . 1 . . . . 53 SER H . 18800 1 251 . 1 1 53 53 SER CA C 13 62.968 0.300 . 1 . . . . 53 SER CA . 18800 1 252 . 1 1 53 53 SER N N 15 112.958 0.300 . 1 . . . . 53 SER N . 18800 1 253 . 1 1 54 54 LEU C C 13 178.617 0.300 . 1 . . . . 54 LEU C . 18800 1 254 . 1 1 54 54 LEU CA C 13 57.508 0.300 . 1 . . . . 54 LEU CA . 18800 1 255 . 1 1 55 55 TYR H H 1 8.316 0.030 . 1 . . . . 55 TYR H . 18800 1 256 . 1 1 55 55 TYR C C 13 177.851 0.300 . 1 . . . . 55 TYR C . 18800 1 257 . 1 1 55 55 TYR CA C 13 62.640 0.300 . 1 . . . . 55 TYR CA . 18800 1 258 . 1 1 55 55 TYR CB C 13 35.826 0.300 . 1 . . . . 55 TYR CB . 18800 1 259 . 1 1 55 55 TYR N N 15 120.866 0.300 . 1 . . . . 55 TYR N . 18800 1 260 . 1 1 56 56 HIS H H 1 7.328 0.030 . 1 . . . . 56 HIS H . 18800 1 261 . 1 1 56 56 HIS C C 13 178.920 0.300 . 1 . . . . 56 HIS C . 18800 1 262 . 1 1 56 56 HIS CA C 13 59.469 0.300 . 1 . . . . 56 HIS CA . 18800 1 263 . 1 1 56 56 HIS CB C 13 30.670 0.300 . 1 . . . . 56 HIS CB . 18800 1 264 . 1 1 56 56 HIS N N 15 120.908 0.300 . 1 . . . . 56 HIS N . 18800 1 265 . 1 1 58 58 TYR C C 13 178.835 0.300 . 1 . . . . 58 TYR C . 18800 1 266 . 1 1 58 58 TYR CA C 13 63.148 0.300 . 1 . . . . 58 TYR CA . 18800 1 267 . 1 1 58 58 TYR CB C 13 36.494 0.300 . 1 . . . . 58 TYR CB . 18800 1 268 . 1 1 59 59 THR H H 1 7.651 0.030 . 1 . . . . 59 THR H . 18800 1 269 . 1 1 59 59 THR C C 13 176.447 0.300 . 1 . . . . 59 THR C . 18800 1 270 . 1 1 59 59 THR CA C 13 67.880 0.300 . 1 . . . . 59 THR CA . 18800 1 271 . 1 1 59 59 THR N N 15 116.735 0.300 . 1 . . . . 59 THR N . 18800 1 272 . 1 1 60 60 ALA H H 1 7.111 0.030 . 1 . . . . 60 ALA H . 18800 1 273 . 1 1 60 60 ALA C C 13 178.276 0.300 . 1 . . . . 60 ALA C . 18800 1 274 . 1 1 60 60 ALA CA C 13 54.752 0.300 . 1 . . . . 60 ALA CA . 18800 1 275 . 1 1 60 60 ALA CB C 13 19.416 0.300 . 1 . . . . 60 ALA CB . 18800 1 276 . 1 1 60 60 ALA N N 15 122.981 0.300 . 1 . . . . 60 ALA N . 18800 1 277 . 1 1 61 61 LEU H H 1 8.595 0.030 . 1 . . . . 61 LEU H . 18800 1 278 . 1 1 61 61 LEU C C 13 178.409 0.300 . 1 . . . . 61 LEU C . 18800 1 279 . 1 1 61 61 LEU CA C 13 57.784 0.300 . 1 . . . . 61 LEU CA . 18800 1 280 . 1 1 61 61 LEU CB C 13 41.575 0.300 . 1 . . . . 61 LEU CB . 18800 1 281 . 1 1 61 61 LEU N N 15 118.799 0.300 . 1 . . . . 61 LEU N . 18800 1 282 . 1 1 62 62 GLU H H 1 8.760 0.030 . 1 . . . . 62 GLU H . 18800 1 283 . 1 1 62 62 GLU C C 13 179.596 0.300 . 1 . . . . 62 GLU C . 18800 1 284 . 1 1 62 62 GLU CA C 13 59.058 0.300 . 1 . . . . 62 GLU CA . 18800 1 285 . 1 1 62 62 GLU CB C 13 26.359 0.300 . 1 . . . . 62 GLU CB . 18800 1 286 . 1 1 62 62 GLU N N 15 116.151 0.300 . 1 . . . . 62 GLU N . 18800 1 287 . 1 1 63 63 GLU H H 1 7.958 0.030 . 1 . . . . 63 GLU H . 18800 1 288 . 1 1 63 63 GLU C C 13 180.107 0.300 . 1 . . . . 63 GLU C . 18800 1 289 . 1 1 63 63 GLU CA C 13 59.469 0.300 . 1 . . . . 63 GLU CA . 18800 1 290 . 1 1 63 63 GLU CB C 13 29.243 0.300 . 1 . . . . 63 GLU CB . 18800 1 291 . 1 1 63 63 GLU N N 15 123.788 0.300 . 1 . . . . 63 GLU N . 18800 1 292 . 1 1 64 64 GLU H H 1 7.653 0.030 . 1 . . . . 64 GLU H . 18800 1 293 . 1 1 64 64 GLU C C 13 180.291 0.300 . 1 . . . . 64 GLU C . 18800 1 294 . 1 1 64 64 GLU CA C 13 56.983 0.300 . 1 . . . . 64 GLU CA . 18800 1 295 . 1 1 64 64 GLU CB C 13 27.748 0.300 . 1 . . . . 64 GLU CB . 18800 1 296 . 1 1 64 64 GLU N N 15 118.634 0.300 . 1 . . . . 64 GLU N . 18800 1 297 . 1 1 65 65 ILE H H 1 8.823 0.030 . 1 . . . . 65 ILE H . 18800 1 298 . 1 1 65 65 ILE C C 13 177.650 0.300 . 1 . . . . 65 ILE C . 18800 1 299 . 1 1 65 65 ILE CA C 13 66.123 0.300 . 1 . . . . 65 ILE CA . 18800 1 300 . 1 1 65 65 ILE CB C 13 37.587 0.300 . 1 . . . . 65 ILE CB . 18800 1 301 . 1 1 65 65 ILE N N 15 124.988 0.300 . 1 . . . . 65 ILE N . 18800 1 302 . 1 1 66 66 GLU H H 1 8.038 0.030 . 1 . . . . 66 GLU H . 18800 1 303 . 1 1 66 66 GLU C C 13 179.856 0.300 . 1 . . . . 66 GLU C . 18800 1 304 . 1 1 66 66 GLU CA C 13 58.959 0.300 . 1 . . . . 66 GLU CA . 18800 1 305 . 1 1 66 66 GLU CB C 13 28.331 0.300 . 1 . . . . 66 GLU CB . 18800 1 306 . 1 1 66 66 GLU N N 15 117.823 0.300 . 1 . . . . 66 GLU N . 18800 1 307 . 1 1 67 67 ARG H H 1 7.648 0.030 . 1 . . . . 67 ARG H . 18800 1 308 . 1 1 67 67 ARG C C 13 177.787 0.300 . 1 . . . . 67 ARG C . 18800 1 309 . 1 1 67 67 ARG CA C 13 58.528 0.300 . 1 . . . . 67 ARG CA . 18800 1 310 . 1 1 67 67 ARG CB C 13 29.930 0.300 . 1 . . . . 67 ARG CB . 18800 1 311 . 1 1 67 67 ARG N N 15 117.775 0.300 . 1 . . . . 67 ARG N . 18800 1 312 . 1 1 68 68 ASN H H 1 7.336 0.030 . 1 . . . . 68 ASN H . 18800 1 313 . 1 1 68 68 ASN C C 13 176.407 0.300 . 1 . . . . 68 ASN C . 18800 1 314 . 1 1 68 68 ASN CA C 13 53.968 0.300 . 1 . . . . 68 ASN CA . 18800 1 315 . 1 1 68 68 ASN CB C 13 40.531 0.300 . 1 . . . . 68 ASN CB . 18800 1 316 . 1 1 68 68 ASN N N 15 115.068 0.300 . 1 . . . . 68 ASN N . 18800 1 317 . 1 1 69 69 LYS H H 1 7.098 0.030 . 1 . . . . 69 LYS H . 18800 1 318 . 1 1 69 69 LYS C C 13 175.419 0.300 . 1 . . . . 69 LYS C . 18800 1 319 . 1 1 69 69 LYS CA C 13 59.745 0.300 . 1 . . . . 69 LYS CA . 18800 1 320 . 1 1 69 69 LYS CB C 13 30.555 0.300 . 1 . . . . 69 LYS CB . 18800 1 321 . 1 1 69 69 LYS N N 15 119.945 0.300 . 1 . . . . 69 LYS N . 18800 1 322 . 1 1 70 70 GLN H H 1 8.183 0.030 . 1 . . . . 70 GLN H . 18800 1 323 . 1 1 70 70 GLN C C 13 176.343 0.300 . 1 . . . . 70 GLN C . 18800 1 324 . 1 1 70 70 GLN CA C 13 54.325 0.300 . 1 . . . . 70 GLN CA . 18800 1 325 . 1 1 70 70 GLN CB C 13 28.390 0.300 . 1 . . . . 70 GLN CB . 18800 1 326 . 1 1 70 70 GLN N N 15 115.926 0.300 . 1 . . . . 70 GLN N . 18800 1 327 . 1 1 71 71 ASN H H 1 7.953 0.030 . 1 . . . . 71 ASN H . 18800 1 328 . 1 1 71 71 ASN C C 13 175.666 0.300 . 1 . . . . 71 ASN C . 18800 1 329 . 1 1 71 71 ASN CA C 13 51.002 0.300 . 1 . . . . 71 ASN CA . 18800 1 330 . 1 1 71 71 ASN CB C 13 39.289 0.300 . 1 . . . . 71 ASN CB . 18800 1 331 . 1 1 71 71 ASN N N 15 124.706 0.300 . 1 . . . . 71 ASN N . 18800 1 332 . 1 1 72 72 PRO C C 13 176.973 0.300 . 1 . . . . 72 PRO C . 18800 1 333 . 1 1 72 72 PRO CA C 13 65.160 0.300 . 1 . . . . 72 PRO CA . 18800 1 334 . 1 1 72 72 PRO CB C 13 31.939 0.300 . 1 . . . . 72 PRO CB . 18800 1 335 . 1 1 73 73 VAL H H 1 7.640 0.030 . 1 . . . . 73 VAL H . 18800 1 336 . 1 1 73 73 VAL C C 13 174.123 0.300 . 1 . . . . 73 VAL C . 18800 1 337 . 1 1 73 73 VAL CA C 13 62.367 0.300 . 1 . . . . 73 VAL CA . 18800 1 338 . 1 1 73 73 VAL CB C 13 30.274 0.300 . 1 . . . . 73 VAL CB . 18800 1 339 . 1 1 73 73 VAL N N 15 109.683 0.300 . 1 . . . . 73 VAL N . 18800 1 340 . 1 1 74 74 TYR H H 1 8.410 0.030 . 1 . . . . 74 TYR H . 18800 1 341 . 1 1 74 74 TYR C C 13 173.045 0.300 . 1 . . . . 74 TYR C . 18800 1 342 . 1 1 74 74 TYR CA C 13 59.978 0.300 . 1 . . . . 74 TYR CA . 18800 1 343 . 1 1 74 74 TYR CB C 13 42.012 0.300 . 1 . . . . 74 TYR CB . 18800 1 344 . 1 1 74 74 TYR N N 15 119.706 0.300 . 1 . . . . 74 TYR N . 18800 1 345 . 1 1 75 75 ALA H H 1 8.426 0.030 . 1 . . . . 75 ALA H . 18800 1 346 . 1 1 75 75 ALA C C 13 175.418 0.300 . 1 . . . . 75 ALA C . 18800 1 347 . 1 1 75 75 ALA CA C 13 56.975 0.300 . 1 . . . . 75 ALA CA . 18800 1 348 . 1 1 75 75 ALA CB C 13 16.950 0.300 . 1 . . . . 75 ALA CB . 18800 1 349 . 1 1 75 75 ALA N N 15 119.697 0.300 . 1 . . . . 75 ALA N . 18800 1 350 . 1 1 76 76 PRO C C 13 175.212 0.300 . 1 . . . . 76 PRO C . 18800 1 351 . 1 1 76 76 PRO CA C 13 64.904 0.300 . 1 . . . . 76 PRO CA . 18800 1 352 . 1 1 76 76 PRO CB C 13 30.658 0.300 . 1 . . . . 76 PRO CB . 18800 1 353 . 1 1 77 77 LEU H H 1 8.251 0.030 . 1 . . . . 77 LEU H . 18800 1 354 . 1 1 77 77 LEU C C 13 176.211 0.300 . 1 . . . . 77 LEU C . 18800 1 355 . 1 1 77 77 LEU CA C 13 52.186 0.300 . 1 . . . . 77 LEU CA . 18800 1 356 . 1 1 77 77 LEU CB C 13 38.489 0.300 . 1 . . . . 77 LEU CB . 18800 1 357 . 1 1 77 77 LEU N N 15 112.968 0.300 . 1 . . . . 77 LEU N . 18800 1 358 . 1 1 78 78 TYR H H 1 7.383 0.030 . 1 . . . . 78 TYR H . 18800 1 359 . 1 1 78 78 TYR C C 13 173.612 0.300 . 1 . . . . 78 TYR C . 18800 1 360 . 1 1 78 78 TYR CA C 13 57.781 0.300 . 1 . . . . 78 TYR CA . 18800 1 361 . 1 1 78 78 TYR CB C 13 37.508 0.300 . 1 . . . . 78 TYR CB . 18800 1 362 . 1 1 78 78 TYR N N 15 122.127 0.300 . 1 . . . . 78 TYR N . 18800 1 363 . 1 1 79 79 PHE H H 1 8.274 0.030 . 1 . . . . 79 PHE H . 18800 1 364 . 1 1 79 79 PHE C C 13 171.989 0.300 . 1 . . . . 79 PHE C . 18800 1 365 . 1 1 79 79 PHE CA C 13 55.660 0.300 . 1 . . . . 79 PHE CA . 18800 1 366 . 1 1 79 79 PHE CB C 13 40.053 0.300 . 1 . . . . 79 PHE CB . 18800 1 367 . 1 1 79 79 PHE N N 15 129.782 0.300 . 1 . . . . 79 PHE N . 18800 1 368 . 1 1 80 80 PRO C C 13 179.821 0.300 . 1 . . . . 80 PRO C . 18800 1 369 . 1 1 80 80 PRO CA C 13 63.825 0.300 . 1 . . . . 80 PRO CA . 18800 1 370 . 1 1 80 80 PRO CB C 13 30.512 0.300 . 1 . . . . 80 PRO CB . 18800 1 371 . 1 1 81 81 GLU H H 1 7.815 0.030 . 1 . . . . 81 GLU H . 18800 1 372 . 1 1 81 81 GLU C C 13 178.490 0.300 . 1 . . . . 81 GLU C . 18800 1 373 . 1 1 81 81 GLU CA C 13 58.688 0.300 . 1 . . . . 81 GLU CA . 18800 1 374 . 1 1 81 81 GLU CB C 13 28.461 0.300 . 1 . . . . 81 GLU CB . 18800 1 375 . 1 1 81 81 GLU N N 15 118.070 0.300 . 1 . . . . 81 GLU N . 18800 1 376 . 1 1 82 82 GLU H H 1 9.033 0.030 . 1 . . . . 82 GLU H . 18800 1 377 . 1 1 82 82 GLU C C 13 177.400 0.300 . 1 . . . . 82 GLU C . 18800 1 378 . 1 1 82 82 GLU CA C 13 60.434 0.300 . 1 . . . . 82 GLU CA . 18800 1 379 . 1 1 82 82 GLU CB C 13 28.093 0.300 . 1 . . . . 82 GLU CB . 18800 1 380 . 1 1 82 82 GLU N N 15 116.929 0.300 . 1 . . . . 82 GLU N . 18800 1 381 . 1 1 83 83 LEU H H 1 7.558 0.030 . 1 . . . . 83 LEU H . 18800 1 382 . 1 1 83 83 LEU C C 13 178.763 0.300 . 1 . . . . 83 LEU C . 18800 1 383 . 1 1 83 83 LEU CA C 13 54.885 0.300 . 1 . . . . 83 LEU CA . 18800 1 384 . 1 1 83 83 LEU CB C 13 43.122 0.300 . 1 . . . . 83 LEU CB . 18800 1 385 . 1 1 83 83 LEU N N 15 110.442 0.300 . 1 . . . . 83 LEU N . 18800 1 386 . 1 1 84 84 HIS H H 1 7.276 0.030 . 1 . . . . 84 HIS H . 18800 1 387 . 1 1 84 84 HIS C C 13 178.582 0.300 . 1 . . . . 84 HIS C . 18800 1 388 . 1 1 84 84 HIS CA C 13 58.046 0.300 . 1 . . . . 84 HIS CA . 18800 1 389 . 1 1 84 84 HIS CB C 13 27.498 0.300 . 1 . . . . 84 HIS CB . 18800 1 390 . 1 1 84 84 HIS N N 15 117.744 0.300 . 1 . . . . 84 HIS N . 18800 1 391 . 1 1 85 85 ARG H H 1 12.722 0.030 . 1 . . . . 85 ARG H . 18800 1 392 . 1 1 85 85 ARG C C 13 177.698 0.300 . 1 . . . . 85 ARG C . 18800 1 393 . 1 1 85 85 ARG CA C 13 55.341 0.300 . 1 . . . . 85 ARG CA . 18800 1 394 . 1 1 85 85 ARG CB C 13 36.460 0.300 . 1 . . . . 85 ARG CB . 18800 1 395 . 1 1 85 85 ARG N N 15 126.495 0.300 . 1 . . . . 85 ARG N . 18800 1 396 . 1 1 86 86 ARG H H 1 9.744 0.030 . 1 . . . . 86 ARG H . 18800 1 397 . 1 1 86 86 ARG C C 13 177.385 0.300 . 1 . . . . 86 ARG C . 18800 1 398 . 1 1 86 86 ARG CA C 13 61.805 0.300 . 1 . . . . 86 ARG CA . 18800 1 399 . 1 1 86 86 ARG CB C 13 28.846 0.300 . 1 . . . . 86 ARG CB . 18800 1 400 . 1 1 86 86 ARG N N 15 124.587 0.300 . 1 . . . . 86 ARG N . 18800 1 401 . 1 1 87 87 ALA H H 1 8.305 0.030 . 1 . . . . 87 ALA H . 18800 1 402 . 1 1 87 87 ALA C C 13 180.796 0.300 . 1 . . . . 87 ALA C . 18800 1 403 . 1 1 87 87 ALA CA C 13 54.934 0.300 . 1 . . . . 87 ALA CA . 18800 1 404 . 1 1 87 87 ALA CB C 13 16.744 0.300 . 1 . . . . 87 ALA CB . 18800 1 405 . 1 1 87 87 ALA N N 15 119.245 0.300 . 1 . . . . 87 ALA N . 18800 1 406 . 1 1 88 88 ALA H H 1 7.735 0.030 . 1 . . . . 88 ALA H . 18800 1 407 . 1 1 88 88 ALA C C 13 179.501 0.300 . 1 . . . . 88 ALA C . 18800 1 408 . 1 1 88 88 ALA CA C 13 54.204 0.300 . 1 . . . . 88 ALA CA . 18800 1 409 . 1 1 88 88 ALA CB C 13 16.675 0.300 . 1 . . . . 88 ALA CB . 18800 1 410 . 1 1 88 88 ALA N N 15 123.538 0.300 . 1 . . . . 88 ALA N . 18800 1 411 . 1 1 89 89 LEU H H 1 8.509 0.030 . 1 . . . . 89 LEU H . 18800 1 412 . 1 1 89 89 LEU C C 13 179.189 0.300 . 1 . . . . 89 LEU C . 18800 1 413 . 1 1 89 89 LEU CA C 13 57.888 0.300 . 1 . . . . 89 LEU CA . 18800 1 414 . 1 1 89 89 LEU CB C 13 41.814 0.300 . 1 . . . . 89 LEU CB . 18800 1 415 . 1 1 89 89 LEU N N 15 117.876 0.300 . 1 . . . . 89 LEU N . 18800 1 416 . 1 1 90 90 GLU H H 1 8.540 0.030 . 1 . . . . 90 GLU H . 18800 1 417 . 1 1 90 90 GLU C C 13 179.843 0.300 . 1 . . . . 90 GLU C . 18800 1 418 . 1 1 90 90 GLU CA C 13 59.627 0.300 . 1 . . . . 90 GLU CA . 18800 1 419 . 1 1 90 90 GLU CB C 13 28.370 0.300 . 1 . . . . 90 GLU CB . 18800 1 420 . 1 1 90 90 GLU N N 15 120.013 0.300 . 1 . . . . 90 GLU N . 18800 1 421 . 1 1 91 91 GLN H H 1 7.361 0.030 . 1 . . . . 91 GLN H . 18800 1 422 . 1 1 91 91 GLN C C 13 179.575 0.300 . 1 . . . . 91 GLN C . 18800 1 423 . 1 1 91 91 GLN CA C 13 58.471 0.300 . 1 . . . . 91 GLN CA . 18800 1 424 . 1 1 91 91 GLN CB C 13 27.163 0.300 . 1 . . . . 91 GLN CB . 18800 1 425 . 1 1 91 91 GLN N N 15 119.812 0.300 . 1 . . . . 91 GLN N . 18800 1 426 . 1 1 92 92 ASP H H 1 8.406 0.030 . 1 . . . . 92 ASP H . 18800 1 427 . 1 1 92 92 ASP C C 13 178.905 0.300 . 1 . . . . 92 ASP C . 18800 1 428 . 1 1 92 92 ASP CA C 13 57.785 0.300 . 1 . . . . 92 ASP CA . 18800 1 429 . 1 1 92 92 ASP CB C 13 39.184 0.300 . 1 . . . . 92 ASP CB . 18800 1 430 . 1 1 92 92 ASP N N 15 123.097 0.300 . 1 . . . . 92 ASP N . 18800 1 431 . 1 1 93 93 MET H H 1 8.958 0.030 . 1 . . . . 93 MET H . 18800 1 432 . 1 1 93 93 MET C C 13 178.540 0.300 . 1 . . . . 93 MET C . 18800 1 433 . 1 1 93 93 MET CA C 13 56.883 0.300 . 1 . . . . 93 MET CA . 18800 1 434 . 1 1 93 93 MET CB C 13 33.589 0.300 . 1 . . . . 93 MET CB . 18800 1 435 . 1 1 93 93 MET N N 15 121.967 0.300 . 1 . . . . 93 MET N . 18800 1 436 . 1 1 94 94 ALA H H 1 6.794 0.030 . 1 . . . . 94 ALA H . 18800 1 437 . 1 1 94 94 ALA C C 13 180.844 0.300 . 1 . . . . 94 ALA C . 18800 1 438 . 1 1 94 94 ALA CA C 13 53.521 0.300 . 1 . . . . 94 ALA CA . 18800 1 439 . 1 1 94 94 ALA CB C 13 16.568 0.300 . 1 . . . . 94 ALA CB . 18800 1 440 . 1 1 94 94 ALA N N 15 121.492 0.300 . 1 . . . . 94 ALA N . 18800 1 441 . 1 1 95 95 PHE H H 1 7.582 0.030 . 1 . . . . 95 PHE H . 18800 1 442 . 1 1 95 95 PHE C C 13 177.615 0.300 . 1 . . . . 95 PHE C . 18800 1 443 . 1 1 95 95 PHE CA C 13 61.305 0.300 . 1 . . . . 95 PHE CA . 18800 1 444 . 1 1 95 95 PHE CB C 13 38.024 0.300 . 1 . . . . 95 PHE CB . 18800 1 445 . 1 1 95 95 PHE N N 15 120.107 0.300 . 1 . . . . 95 PHE N . 18800 1 446 . 1 1 96 96 TRP H H 1 8.842 0.030 . 1 . . . . 96 TRP H . 18800 1 447 . 1 1 96 96 TRP HE1 H 1 11.374 0.030 . 1 . . . . 96 TRP HE1 . 18800 1 448 . 1 1 96 96 TRP CA C 13 59.595 0.300 . 1 . . . . 96 TRP CA . 18800 1 449 . 1 1 96 96 TRP CB C 13 31.293 0.300 . 1 . . . . 96 TRP CB . 18800 1 450 . 1 1 96 96 TRP N N 15 118.275 0.300 . 1 . . . . 96 TRP N . 18800 1 451 . 1 1 96 96 TRP NE1 N 15 131.064 0.300 . 1 . . . . 96 TRP NE1 . 18800 1 452 . 1 1 97 97 TYR H H 1 9.177 0.030 . 1 . . . . 97 TYR H . 18800 1 453 . 1 1 97 97 TYR C C 13 176.953 0.300 . 1 . . . . 97 TYR C . 18800 1 454 . 1 1 97 97 TYR CA C 13 58.555 0.300 . 1 . . . . 97 TYR CA . 18800 1 455 . 1 1 97 97 TYR CB C 13 39.287 0.300 . 1 . . . . 97 TYR CB . 18800 1 456 . 1 1 97 97 TYR N N 15 114.864 0.300 . 1 . . . . 97 TYR N . 18800 1 457 . 1 1 98 98 GLY H H 1 7.365 0.030 . 1 . . . . 98 GLY H . 18800 1 458 . 1 1 98 98 GLY C C 13 171.768 0.300 . 1 . . . . 98 GLY C . 18800 1 459 . 1 1 98 98 GLY CA C 13 45.177 0.300 . 1 . . . . 98 GLY CA . 18800 1 460 . 1 1 98 98 GLY N N 15 111.393 0.300 . 1 . . . . 98 GLY N . 18800 1 461 . 1 1 99 99 PRO C C 13 178.394 0.300 . 1 . . . . 99 PRO C . 18800 1 462 . 1 1 99 99 PRO CA C 13 64.167 0.300 . 1 . . . . 99 PRO CA . 18800 1 463 . 1 1 99 99 PRO CB C 13 31.094 0.300 . 1 . . . . 99 PRO CB . 18800 1 464 . 1 1 100 100 HIS H H 1 8.661 0.030 . 1 . . . . 100 HIS H . 18800 1 465 . 1 1 100 100 HIS C C 13 176.067 0.300 . 1 . . . . 100 HIS C . 18800 1 466 . 1 1 100 100 HIS CA C 13 53.978 0.300 . 1 . . . . 100 HIS CA . 18800 1 467 . 1 1 100 100 HIS CB C 13 27.152 0.300 . 1 . . . . 100 HIS CB . 18800 1 468 . 1 1 100 100 HIS N N 15 118.895 0.300 . 1 . . . . 100 HIS N . 18800 1 469 . 1 1 101 101 TRP H H 1 7.229 0.030 . 1 . . . . 101 TRP H . 18800 1 470 . 1 1 101 101 TRP HE1 H 1 10.064 0.030 . 1 . . . . 101 TRP HE1 . 18800 1 471 . 1 1 101 101 TRP C C 13 177.101 0.300 . 1 . . . . 101 TRP C . 18800 1 472 . 1 1 101 101 TRP CA C 13 58.806 0.300 . 1 . . . . 101 TRP CA . 18800 1 473 . 1 1 101 101 TRP CB C 13 28.619 0.300 . 1 . . . . 101 TRP CB . 18800 1 474 . 1 1 101 101 TRP N N 15 119.786 0.300 . 1 . . . . 101 TRP N . 18800 1 475 . 1 1 101 101 TRP NE1 N 15 130.928 0.300 . 1 . . . . 101 TRP NE1 . 18800 1 476 . 1 1 102 102 GLN H H 1 7.707 0.030 . 1 . . . . 102 GLN H . 18800 1 477 . 1 1 102 102 GLN C C 13 177.909 0.300 . 1 . . . . 102 GLN C . 18800 1 478 . 1 1 102 102 GLN CA C 13 60.099 0.300 . 1 . . . . 102 GLN CA . 18800 1 479 . 1 1 102 102 GLN CB C 13 26.428 0.300 . 1 . . . . 102 GLN CB . 18800 1 480 . 1 1 102 102 GLN N N 15 121.751 0.300 . 1 . . . . 102 GLN N . 18800 1 481 . 1 1 103 103 GLU H H 1 7.446 0.030 . 1 . . . . 103 GLU H . 18800 1 482 . 1 1 103 103 GLU C C 13 176.200 0.300 . 1 . . . . 103 GLU C . 18800 1 483 . 1 1 103 103 GLU CA C 13 56.290 0.300 . 1 . . . . 103 GLU CA . 18800 1 484 . 1 1 103 103 GLU CB C 13 29.282 0.300 . 1 . . . . 103 GLU CB . 18800 1 485 . 1 1 103 103 GLU N N 15 114.805 0.300 . 1 . . . . 103 GLU N . 18800 1 486 . 1 1 104 104 ALA H H 1 7.522 0.030 . 1 . . . . 104 ALA H . 18800 1 487 . 1 1 104 104 ALA C C 13 178.595 0.300 . 1 . . . . 104 ALA C . 18800 1 488 . 1 1 104 104 ALA CA C 13 52.249 0.300 . 1 . . . . 104 ALA CA . 18800 1 489 . 1 1 104 104 ALA CB C 13 21.510 0.300 . 1 . . . . 104 ALA CB . 18800 1 490 . 1 1 104 104 ALA N N 15 121.842 0.300 . 1 . . . . 104 ALA N . 18800 1 491 . 1 1 105 105 ILE H H 1 7.421 0.030 . 1 . . . . 105 ILE H . 18800 1 492 . 1 1 105 105 ILE C C 13 174.321 0.300 . 1 . . . . 105 ILE C . 18800 1 493 . 1 1 105 105 ILE CA C 13 60.172 0.300 . 1 . . . . 105 ILE CA . 18800 1 494 . 1 1 105 105 ILE CB C 13 37.332 0.300 . 1 . . . . 105 ILE CB . 18800 1 495 . 1 1 105 105 ILE N N 15 113.238 0.300 . 1 . . . . 105 ILE N . 18800 1 496 . 1 1 106 106 PRO C C 13 176.771 0.300 . 1 . . . . 106 PRO C . 18800 1 497 . 1 1 106 106 PRO CA C 13 62.091 0.300 . 1 . . . . 106 PRO CA . 18800 1 498 . 1 1 106 106 PRO CB C 13 31.903 0.300 . 1 . . . . 106 PRO CB . 18800 1 499 . 1 1 107 107 TYR H H 1 8.771 0.030 . 1 . . . . 107 TYR H . 18800 1 500 . 1 1 107 107 TYR C C 13 175.452 0.300 . 1 . . . . 107 TYR C . 18800 1 501 . 1 1 107 107 TYR CA C 13 52.766 0.300 . 1 . . . . 107 TYR CA . 18800 1 502 . 1 1 107 107 TYR CB C 13 36.357 0.300 . 1 . . . . 107 TYR CB . 18800 1 503 . 1 1 107 107 TYR N N 15 124.741 0.300 . 1 . . . . 107 TYR N . 18800 1 504 . 1 1 108 108 THR H H 1 8.903 0.030 . 1 . . . . 108 THR H . 18800 1 505 . 1 1 108 108 THR C C 13 173.620 0.300 . 1 . . . . 108 THR C . 18800 1 506 . 1 1 108 108 THR CA C 13 61.876 0.300 . 1 . . . . 108 THR CA . 18800 1 507 . 1 1 108 108 THR CB C 13 65.858 0.300 . 1 . . . . 108 THR CB . 18800 1 508 . 1 1 108 108 THR N N 15 118.268 0.300 . 1 . . . . 108 THR N . 18800 1 509 . 1 1 109 109 PRO C C 13 179.463 0.300 . 1 . . . . 109 PRO C . 18800 1 510 . 1 1 109 109 PRO CA C 13 66.320 0.300 . 1 . . . . 109 PRO CA . 18800 1 511 . 1 1 109 109 PRO CB C 13 30.988 0.300 . 1 . . . . 109 PRO CB . 18800 1 512 . 1 1 110 110 ALA H H 1 10.589 0.030 . 1 . . . . 110 ALA H . 18800 1 513 . 1 1 110 110 ALA C C 13 181.612 0.300 . 1 . . . . 110 ALA C . 18800 1 514 . 1 1 110 110 ALA CA C 13 55.060 0.300 . 1 . . . . 110 ALA CA . 18800 1 515 . 1 1 110 110 ALA CB C 13 16.316 0.300 . 1 . . . . 110 ALA CB . 18800 1 516 . 1 1 110 110 ALA N N 15 122.987 0.300 . 1 . . . . 110 ALA N . 18800 1 517 . 1 1 111 111 THR H H 1 7.731 0.030 . 1 . . . . 111 THR H . 18800 1 518 . 1 1 111 111 THR C C 13 176.566 0.300 . 1 . . . . 111 THR C . 18800 1 519 . 1 1 111 111 THR CA C 13 67.638 0.300 . 1 . . . . 111 THR CA . 18800 1 520 . 1 1 111 111 THR CB C 13 66.597 0.300 . 1 . . . . 111 THR CB . 18800 1 521 . 1 1 111 111 THR N N 15 120.260 0.300 . 1 . . . . 111 THR N . 18800 1 522 . 1 1 112 112 GLN H H 1 8.456 0.030 . 1 . . . . 112 GLN H . 18800 1 523 . 1 1 112 112 GLN C C 13 179.269 0.300 . 1 . . . . 112 GLN C . 18800 1 524 . 1 1 112 112 GLN CA C 13 58.556 0.300 . 1 . . . . 112 GLN CA . 18800 1 525 . 1 1 112 112 GLN CB C 13 26.943 0.300 . 1 . . . . 112 GLN CB . 18800 1 526 . 1 1 112 112 GLN N N 15 122.378 0.300 . 1 . . . . 112 GLN N . 18800 1 527 . 1 1 113 113 HIS H H 1 8.183 0.030 . 1 . . . . 113 HIS H . 18800 1 528 . 1 1 113 113 HIS C C 13 176.676 0.300 . 1 . . . . 113 HIS C . 18800 1 529 . 1 1 113 113 HIS CA C 13 57.695 0.300 . 1 . . . . 113 HIS CA . 18800 1 530 . 1 1 113 113 HIS CB C 13 29.084 0.300 . 1 . . . . 113 HIS CB . 18800 1 531 . 1 1 113 113 HIS N N 15 119.022 0.300 . 1 . . . . 113 HIS N . 18800 1 532 . 1 1 114 114 TYR H H 1 7.585 0.030 . 1 . . . . 114 TYR H . 18800 1 533 . 1 1 114 114 TYR C C 13 178.767 0.300 . 1 . . . . 114 TYR C . 18800 1 534 . 1 1 114 114 TYR CA C 13 58.380 0.300 . 1 . . . . 114 TYR CA . 18800 1 535 . 1 1 114 114 TYR CB C 13 37.372 0.300 . 1 . . . . 114 TYR CB . 18800 1 536 . 1 1 114 114 TYR N N 15 123.368 0.300 . 1 . . . . 114 TYR N . 18800 1 537 . 1 1 115 115 VAL H H 1 8.649 0.030 . 1 . . . . 115 VAL H . 18800 1 538 . 1 1 115 115 VAL C C 13 177.238 0.300 . 1 . . . . 115 VAL C . 18800 1 539 . 1 1 115 115 VAL CA C 13 67.321 0.300 . 1 . . . . 115 VAL CA . 18800 1 540 . 1 1 115 115 VAL CB C 13 31.265 0.300 . 1 . . . . 115 VAL CB . 18800 1 541 . 1 1 115 115 VAL N N 15 120.976 0.300 . 1 . . . . 115 VAL N . 18800 1 542 . 1 1 116 116 LYS H H 1 8.330 0.030 . 1 . . . . 116 LYS H . 18800 1 543 . 1 1 116 116 LYS C C 13 180.000 0.300 . 1 . . . . 116 LYS C . 18800 1 544 . 1 1 116 116 LYS CA C 13 59.434 0.300 . 1 . . . . 116 LYS CA . 18800 1 545 . 1 1 116 116 LYS CB C 13 31.424 0.300 . 1 . . . . 116 LYS CB . 18800 1 546 . 1 1 116 116 LYS N N 15 118.473 0.300 . 1 . . . . 116 LYS N . 18800 1 547 . 1 1 117 117 ARG H H 1 7.724 0.030 . 1 . . . . 117 ARG H . 18800 1 548 . 1 1 117 117 ARG C C 13 178.180 0.300 . 1 . . . . 117 ARG C . 18800 1 549 . 1 1 117 117 ARG CA C 13 56.834 0.300 . 1 . . . . 117 ARG CA . 18800 1 550 . 1 1 117 117 ARG CB C 13 28.212 0.300 . 1 . . . . 117 ARG CB . 18800 1 551 . 1 1 117 117 ARG N N 15 120.008 0.300 . 1 . . . . 117 ARG N . 18800 1 552 . 1 1 118 118 LEU H H 1 8.041 0.030 . 1 . . . . 118 LEU H . 18800 1 553 . 1 1 118 118 LEU C C 13 179.449 0.300 . 1 . . . . 118 LEU C . 18800 1 554 . 1 1 118 118 LEU CA C 13 57.766 0.300 . 1 . . . . 118 LEU CA . 18800 1 555 . 1 1 118 118 LEU CB C 13 41.020 0.300 . 1 . . . . 118 LEU CB . 18800 1 556 . 1 1 118 118 LEU N N 15 119.499 0.300 . 1 . . . . 118 LEU N . 18800 1 557 . 1 1 119 119 HIS H H 1 7.973 0.030 . 1 . . . . 119 HIS H . 18800 1 558 . 1 1 119 119 HIS C C 13 178.144 0.300 . 1 . . . . 119 HIS C . 18800 1 559 . 1 1 119 119 HIS CA C 13 57.978 0.300 . 1 . . . . 119 HIS CA . 18800 1 560 . 1 1 119 119 HIS CB C 13 27.571 0.300 . 1 . . . . 119 HIS CB . 18800 1 561 . 1 1 119 119 HIS N N 15 115.088 0.300 . 1 . . . . 119 HIS N . 18800 1 562 . 1 1 120 120 GLU H H 1 8.407 0.030 . 1 . . . . 120 GLU H . 18800 1 563 . 1 1 120 120 GLU C C 13 179.724 0.300 . 1 . . . . 120 GLU C . 18800 1 564 . 1 1 120 120 GLU CA C 13 59.286 0.300 . 1 . . . . 120 GLU CA . 18800 1 565 . 1 1 120 120 GLU CB C 13 29.322 0.300 . 1 . . . . 120 GLU CB . 18800 1 566 . 1 1 120 120 GLU N N 15 124.250 0.300 . 1 . . . . 120 GLU N . 18800 1 567 . 1 1 121 121 VAL H H 1 8.606 0.030 . 1 . . . . 121 VAL H . 18800 1 568 . 1 1 121 121 VAL C C 13 178.106 0.300 . 1 . . . . 121 VAL C . 18800 1 569 . 1 1 121 121 VAL CA C 13 66.134 0.300 . 1 . . . . 121 VAL CA . 18800 1 570 . 1 1 121 121 VAL CB C 13 30.524 0.300 . 1 . . . . 121 VAL CB . 18800 1 571 . 1 1 121 121 VAL N N 15 119.227 0.300 . 1 . . . . 121 VAL N . 18800 1 572 . 1 1 122 122 GLY H H 1 8.383 0.030 . 1 . . . . 122 GLY H . 18800 1 573 . 1 1 122 122 GLY C C 13 175.344 0.300 . 1 . . . . 122 GLY C . 18800 1 574 . 1 1 122 122 GLY CA C 13 46.710 0.300 . 1 . . . . 122 GLY CA . 18800 1 575 . 1 1 122 122 GLY N N 15 104.106 0.300 . 1 . . . . 122 GLY N . 18800 1 576 . 1 1 123 123 GLY H H 1 7.646 0.030 . 1 . . . . 123 GLY H . 18800 1 577 . 1 1 123 123 GLY C C 13 175.384 0.300 . 1 . . . . 123 GLY C . 18800 1 578 . 1 1 123 123 GLY CA C 13 45.715 0.300 . 1 . . . . 123 GLY CA . 18800 1 579 . 1 1 123 123 GLY N N 15 103.046 0.300 . 1 . . . . 123 GLY N . 18800 1 580 . 1 1 124 124 THR H H 1 7.568 0.030 . 1 . . . . 124 THR H . 18800 1 581 . 1 1 124 124 THR C C 13 173.493 0.300 . 1 . . . . 124 THR C . 18800 1 582 . 1 1 124 124 THR CA C 13 62.950 0.300 . 1 . . . . 124 THR CA . 18800 1 583 . 1 1 124 124 THR CB C 13 70.703 0.300 . 1 . . . . 124 THR CB . 18800 1 584 . 1 1 124 124 THR N N 15 112.169 0.300 . 1 . . . . 124 THR N . 18800 1 585 . 1 1 125 125 HIS H H 1 8.202 0.030 . 1 . . . . 125 HIS H . 18800 1 586 . 1 1 125 125 HIS C C 13 172.845 0.300 . 1 . . . . 125 HIS C . 18800 1 587 . 1 1 125 125 HIS CA C 13 53.228 0.300 . 1 . . . . 125 HIS CA . 18800 1 588 . 1 1 125 125 HIS CB C 13 30.274 0.300 . 1 . . . . 125 HIS CB . 18800 1 589 . 1 1 125 125 HIS N N 15 119.595 0.300 . 1 . . . . 125 HIS N . 18800 1 590 . 1 1 126 126 PRO C C 13 178.007 0.300 . 1 . . . . 126 PRO C . 18800 1 591 . 1 1 126 126 PRO CA C 13 65.265 0.300 . 1 . . . . 126 PRO CA . 18800 1 592 . 1 1 126 126 PRO CB C 13 30.146 0.300 . 1 . . . . 126 PRO CB . 18800 1 593 . 1 1 127 127 GLU H H 1 10.664 0.030 . 1 . . . . 127 GLU H . 18800 1 594 . 1 1 127 127 GLU C C 13 175.477 0.300 . 1 . . . . 127 GLU C . 18800 1 595 . 1 1 127 127 GLU CA C 13 58.400 0.300 . 1 . . . . 127 GLU CA . 18800 1 596 . 1 1 127 127 GLU CB C 13 26.290 0.300 . 1 . . . . 127 GLU CB . 18800 1 597 . 1 1 127 127 GLU N N 15 123.638 0.300 . 1 . . . . 127 GLU N . 18800 1 598 . 1 1 128 128 LEU H H 1 8.493 0.030 . 1 . . . . 128 LEU H . 18800 1 599 . 1 1 128 128 LEU C C 13 179.893 0.300 . 1 . . . . 128 LEU C . 18800 1 600 . 1 1 128 128 LEU CA C 13 54.207 0.300 . 1 . . . . 128 LEU CA . 18800 1 601 . 1 1 128 128 LEU CB C 13 40.332 0.300 . 1 . . . . 128 LEU CB . 18800 1 602 . 1 1 128 128 LEU N N 15 115.087 0.300 . 1 . . . . 128 LEU N . 18800 1 603 . 1 1 129 129 LEU H H 1 8.178 0.030 . 1 . . . . 129 LEU H . 18800 1 604 . 1 1 129 129 LEU C C 13 179.481 0.300 . 1 . . . . 129 LEU C . 18800 1 605 . 1 1 129 129 LEU CA C 13 58.292 0.300 . 1 . . . . 129 LEU CA . 18800 1 606 . 1 1 129 129 LEU CB C 13 40.981 0.300 . 1 . . . . 129 LEU CB . 18800 1 607 . 1 1 129 129 LEU N N 15 124.252 0.300 . 1 . . . . 129 LEU N . 18800 1 608 . 1 1 130 130 VAL H H 1 8.677 0.030 . 1 . . . . 130 VAL H . 18800 1 609 . 1 1 130 130 VAL C C 13 175.447 0.300 . 1 . . . . 130 VAL C . 18800 1 610 . 1 1 130 130 VAL CA C 13 64.739 0.300 . 1 . . . . 130 VAL CA . 18800 1 611 . 1 1 130 130 VAL CB C 13 30.036 0.300 . 1 . . . . 130 VAL CB . 18800 1 612 . 1 1 130 130 VAL N N 15 117.580 0.300 . 1 . . . . 130 VAL N . 18800 1 613 . 1 1 131 131 ALA H H 1 7.250 0.030 . 1 . . . . 131 ALA H . 18800 1 614 . 1 1 131 131 ALA C C 13 180.168 0.300 . 1 . . . . 131 ALA C . 18800 1 615 . 1 1 131 131 ALA CA C 13 54.989 0.300 . 1 . . . . 131 ALA CA . 18800 1 616 . 1 1 131 131 ALA CB C 13 18.774 0.300 . 1 . . . . 131 ALA CB . 18800 1 617 . 1 1 131 131 ALA N N 15 121.306 0.300 . 1 . . . . 131 ALA N . 18800 1 618 . 1 1 132 132 HIS H H 1 7.463 0.030 . 1 . . . . 132 HIS H . 18800 1 619 . 1 1 132 132 HIS C C 13 177.862 0.300 . 1 . . . . 132 HIS C . 18800 1 620 . 1 1 132 132 HIS CA C 13 60.294 0.300 . 1 . . . . 132 HIS CA . 18800 1 621 . 1 1 132 132 HIS CB C 13 32.296 0.300 . 1 . . . . 132 HIS CB . 18800 1 622 . 1 1 132 132 HIS N N 15 117.869 0.300 . 1 . . . . 132 HIS N . 18800 1 623 . 1 1 133 133 ALA H H 1 8.528 0.030 . 1 . . . . 133 ALA H . 18800 1 624 . 1 1 133 133 ALA C C 13 177.666 0.300 . 1 . . . . 133 ALA C . 18800 1 625 . 1 1 133 133 ALA CA C 13 54.814 0.300 . 1 . . . . 133 ALA CA . 18800 1 626 . 1 1 133 133 ALA CB C 13 18.100 0.300 . 1 . . . . 133 ALA CB . 18800 1 627 . 1 1 133 133 ALA N N 15 124.119 0.300 . 1 . . . . 133 ALA N . 18800 1 628 . 1 1 134 134 TYR H H 1 8.694 0.030 . 1 . . . . 134 TYR H . 18800 1 629 . 1 1 134 134 TYR C C 13 175.763 0.300 . 1 . . . . 134 TYR C . 18800 1 630 . 1 1 134 134 TYR CA C 13 61.419 0.300 . 1 . . . . 134 TYR CA . 18800 1 631 . 1 1 134 134 TYR CB C 13 38.641 0.300 . 1 . . . . 134 TYR CB . 18800 1 632 . 1 1 134 134 TYR N N 15 118.816 0.300 . 1 . . . . 134 TYR N . 18800 1 633 . 1 1 135 135 THR H H 1 7.294 0.030 . 1 . . . . 135 THR H . 18800 1 634 . 1 1 135 135 THR C C 13 175.653 0.300 . 1 . . . . 135 THR C . 18800 1 635 . 1 1 135 135 THR CA C 13 67.331 0.300 . 1 . . . . 135 THR CA . 18800 1 636 . 1 1 135 135 THR CB C 13 69.325 0.300 . 1 . . . . 135 THR CB . 18800 1 637 . 1 1 135 135 THR N N 15 112.674 0.300 . 1 . . . . 135 THR N . 18800 1 638 . 1 1 136 136 ARG H H 1 6.861 0.030 . 1 . . . . 136 ARG H . 18800 1 639 . 1 1 136 136 ARG C C 13 177.825 0.300 . 1 . . . . 136 ARG C . 18800 1 640 . 1 1 136 136 ARG CA C 13 53.907 0.300 . 1 . . . . 136 ARG CA . 18800 1 641 . 1 1 136 136 ARG CB C 13 25.714 0.300 . 1 . . . . 136 ARG CB . 18800 1 642 . 1 1 136 136 ARG N N 15 112.164 0.300 . 1 . . . . 136 ARG N . 18800 1 643 . 1 1 137 137 TYR H H 1 8.457 0.030 . 1 . . . . 137 TYR H . 18800 1 644 . 1 1 137 137 TYR C C 13 178.643 0.300 . 1 . . . . 137 TYR C . 18800 1 645 . 1 1 137 137 TYR CA C 13 60.990 0.300 . 1 . . . . 137 TYR CA . 18800 1 646 . 1 1 137 137 TYR CB C 13 36.897 0.300 . 1 . . . . 137 TYR CB . 18800 1 647 . 1 1 137 137 TYR N N 15 117.170 0.300 . 1 . . . . 137 TYR N . 18800 1 648 . 1 1 138 138 LEU H H 1 7.549 0.030 . 1 . . . . 138 LEU H . 18800 1 649 . 1 1 138 138 LEU C C 13 179.168 0.300 . 1 . . . . 138 LEU C . 18800 1 650 . 1 1 138 138 LEU CA C 13 58.234 0.300 . 1 . . . . 138 LEU CA . 18800 1 651 . 1 1 138 138 LEU CB C 13 37.260 0.300 . 1 . . . . 138 LEU CB . 18800 1 652 . 1 1 138 138 LEU N N 15 113.755 0.300 . 1 . . . . 138 LEU N . 18800 1 653 . 1 1 139 139 GLY H H 1 5.962 0.030 . 1 . . . . 139 GLY H . 18800 1 654 . 1 1 139 139 GLY C C 13 175.928 0.300 . 1 . . . . 139 GLY C . 18800 1 655 . 1 1 139 139 GLY CA C 13 44.091 0.300 . 1 . . . . 139 GLY CA . 18800 1 656 . 1 1 139 139 GLY N N 15 106.608 0.300 . 1 . . . . 139 GLY N . 18800 1 657 . 1 1 140 140 ASP H H 1 7.282 0.030 . 1 . . . . 140 ASP H . 18800 1 658 . 1 1 140 140 ASP C C 13 177.603 0.300 . 1 . . . . 140 ASP C . 18800 1 659 . 1 1 140 140 ASP CA C 13 56.424 0.300 . 1 . . . . 140 ASP CA . 18800 1 660 . 1 1 140 140 ASP CB C 13 39.444 0.300 . 1 . . . . 140 ASP CB . 18800 1 661 . 1 1 140 140 ASP N N 15 126.996 0.300 . 1 . . . . 140 ASP N . 18800 1 662 . 1 1 141 141 LEU H H 1 6.044 0.030 . 1 . . . . 141 LEU H . 18800 1 663 . 1 1 141 141 LEU CA C 13 53.830 0.300 . 1 . . . . 141 LEU CA . 18800 1 664 . 1 1 141 141 LEU CB C 13 41.762 0.300 . 1 . . . . 141 LEU CB . 18800 1 665 . 1 1 141 141 LEU N N 15 114.596 0.300 . 1 . . . . 141 LEU N . 18800 1 666 . 1 1 143 143 GLY H H 1 5.357 0.030 . 1 . . . . 143 GLY H . 18800 1 667 . 1 1 143 143 GLY C C 13 174.158 0.300 . 1 . . . . 143 GLY C . 18800 1 668 . 1 1 143 143 GLY CA C 13 42.821 0.300 . 1 . . . . 143 GLY CA . 18800 1 669 . 1 1 143 143 GLY N N 15 113.945 0.300 . 1 . . . . 143 GLY N . 18800 1 670 . 1 1 144 144 GLY H H 1 6.605 0.030 . 1 . . . . 144 GLY H . 18800 1 671 . 1 1 144 144 GLY C C 13 174.356 0.300 . 1 . . . . 144 GLY C . 18800 1 672 . 1 1 144 144 GLY CA C 13 46.864 0.300 . 1 . . . . 144 GLY CA . 18800 1 673 . 1 1 144 144 GLY N N 15 105.644 0.300 . 1 . . . . 144 GLY N . 18800 1 674 . 1 1 145 145 GLN H H 1 5.957 0.030 . 1 . . . . 145 GLN H . 18800 1 675 . 1 1 145 145 GLN C C 13 178.156 0.300 . 1 . . . . 145 GLN C . 18800 1 676 . 1 1 145 145 GLN CA C 13 56.149 0.300 . 1 . . . . 145 GLN CA . 18800 1 677 . 1 1 145 145 GLN CB C 13 27.142 0.300 . 1 . . . . 145 GLN CB . 18800 1 678 . 1 1 145 145 GLN N N 15 114.356 0.300 . 1 . . . . 145 GLN N . 18800 1 679 . 1 1 146 146 VAL H H 1 6.503 0.030 . 1 . . . . 146 VAL H . 18800 1 680 . 1 1 146 146 VAL C C 13 178.546 0.300 . 1 . . . . 146 VAL C . 18800 1 681 . 1 1 146 146 VAL CA C 13 64.887 0.300 . 1 . . . . 146 VAL CA . 18800 1 682 . 1 1 146 146 VAL CB C 13 31.164 0.300 . 1 . . . . 146 VAL CB . 18800 1 683 . 1 1 146 146 VAL N N 15 120.980 0.300 . 1 . . . . 146 VAL N . 18800 1 684 . 1 1 147 147 LEU H H 1 7.495 0.030 . 1 . . . . 147 LEU H . 18800 1 685 . 1 1 147 147 LEU C C 13 178.312 0.300 . 1 . . . . 147 LEU C . 18800 1 686 . 1 1 147 147 LEU CA C 13 56.742 0.300 . 1 . . . . 147 LEU CA . 18800 1 687 . 1 1 147 147 LEU CB C 13 39.188 0.300 . 1 . . . . 147 LEU CB . 18800 1 688 . 1 1 147 147 LEU N N 15 118.227 0.300 . 1 . . . . 147 LEU N . 18800 1 689 . 1 1 148 148 LYS H H 1 7.528 0.030 . 1 . . . . 148 LYS H . 18800 1 690 . 1 1 148 148 LYS C C 13 177.001 0.300 . 1 . . . . 148 LYS C . 18800 1 691 . 1 1 148 148 LYS CA C 13 59.400 0.300 . 1 . . . . 148 LYS CA . 18800 1 692 . 1 1 148 148 LYS CB C 13 31.741 0.300 . 1 . . . . 148 LYS CB . 18800 1 693 . 1 1 148 148 LYS N N 15 117.882 0.300 . 1 . . . . 148 LYS N . 18800 1 694 . 1 1 149 149 LYS H H 1 6.540 0.030 . 1 . . . . 149 LYS H . 18800 1 695 . 1 1 149 149 LYS C C 13 179.632 0.300 . 1 . . . . 149 LYS C . 18800 1 696 . 1 1 149 149 LYS CA C 13 58.309 0.300 . 1 . . . . 149 LYS CA . 18800 1 697 . 1 1 149 149 LYS CB C 13 31.543 0.300 . 1 . . . . 149 LYS CB . 18800 1 698 . 1 1 149 149 LYS N N 15 115.907 0.300 . 1 . . . . 149 LYS N . 18800 1 699 . 1 1 150 150 ILE H H 1 7.251 0.030 . 1 . . . . 150 ILE H . 18800 1 700 . 1 1 150 150 ILE C C 13 178.270 0.300 . 1 . . . . 150 ILE C . 18800 1 701 . 1 1 150 150 ILE CA C 13 63.913 0.300 . 1 . . . . 150 ILE CA . 18800 1 702 . 1 1 150 150 ILE CB C 13 37.888 0.300 . 1 . . . . 150 ILE CB . 18800 1 703 . 1 1 150 150 ILE N N 15 120.068 0.300 . 1 . . . . 150 ILE N . 18800 1 704 . 1 1 151 151 ALA H H 1 8.700 0.030 . 1 . . . . 151 ALA H . 18800 1 705 . 1 1 151 151 ALA C C 13 178.514 0.300 . 1 . . . . 151 ALA C . 18800 1 706 . 1 1 151 151 ALA CA C 13 54.972 0.300 . 1 . . . . 151 ALA CA . 18800 1 707 . 1 1 151 151 ALA CB C 13 17.386 0.300 . 1 . . . . 151 ALA CB . 18800 1 708 . 1 1 151 151 ALA N N 15 122.612 0.300 . 1 . . . . 151 ALA N . 18800 1 709 . 1 1 152 152 GLN H H 1 7.815 0.030 . 1 . . . . 152 GLN H . 18800 1 710 . 1 1 152 152 GLN C C 13 177.654 0.300 . 1 . . . . 152 GLN C . 18800 1 711 . 1 1 152 152 GLN CA C 13 59.328 0.300 . 1 . . . . 152 GLN CA . 18800 1 712 . 1 1 152 152 GLN CB C 13 27.934 0.300 . 1 . . . . 152 GLN CB . 18800 1 713 . 1 1 152 152 GLN N N 15 115.329 0.300 . 1 . . . . 152 GLN N . 18800 1 714 . 1 1 153 153 LYS H H 1 7.087 0.030 . 1 . . . . 153 LYS H . 18800 1 715 . 1 1 153 153 LYS C C 13 179.576 0.300 . 1 . . . . 153 LYS C . 18800 1 716 . 1 1 153 153 LYS CA C 13 57.835 0.300 . 1 . . . . 153 LYS CA . 18800 1 717 . 1 1 153 153 LYS CB C 13 32.296 0.300 . 1 . . . . 153 LYS CB . 18800 1 718 . 1 1 153 153 LYS N N 15 116.451 0.300 . 1 . . . . 153 LYS N . 18800 1 719 . 1 1 154 154 ALA H H 1 8.895 0.030 . 1 . . . . 154 ALA H . 18800 1 720 . 1 1 154 154 ALA C C 13 179.574 0.300 . 1 . . . . 154 ALA C . 18800 1 721 . 1 1 154 154 ALA CA C 13 54.621 0.300 . 1 . . . . 154 ALA CA . 18800 1 722 . 1 1 154 154 ALA CB C 13 18.418 0.300 . 1 . . . . 154 ALA CB . 18800 1 723 . 1 1 154 154 ALA N N 15 122.258 0.300 . 1 . . . . 154 ALA N . 18800 1 724 . 1 1 155 155 MET H H 1 7.617 0.030 . 1 . . . . 155 MET H . 18800 1 725 . 1 1 155 155 MET C C 13 173.954 0.300 . 1 . . . . 155 MET C . 18800 1 726 . 1 1 155 155 MET CA C 13 54.656 0.300 . 1 . . . . 155 MET CA . 18800 1 727 . 1 1 155 155 MET CB C 13 33.208 0.300 . 1 . . . . 155 MET CB . 18800 1 728 . 1 1 155 155 MET N N 15 112.536 0.300 . 1 . . . . 155 MET N . 18800 1 729 . 1 1 156 156 ALA H H 1 7.539 0.030 . 1 . . . . 156 ALA H . 18800 1 730 . 1 1 156 156 ALA C C 13 176.659 0.300 . 1 . . . . 156 ALA C . 18800 1 731 . 1 1 156 156 ALA CA C 13 52.278 0.300 . 1 . . . . 156 ALA CA . 18800 1 732 . 1 1 156 156 ALA CB C 13 15.723 0.300 . 1 . . . . 156 ALA CB . 18800 1 733 . 1 1 156 156 ALA N N 15 123.269 0.300 . 1 . . . . 156 ALA N . 18800 1 734 . 1 1 157 157 LEU H H 1 7.870 0.030 . 1 . . . . 157 LEU H . 18800 1 735 . 1 1 157 157 LEU C C 13 175.157 0.300 . 1 . . . . 157 LEU C . 18800 1 736 . 1 1 157 157 LEU CA C 13 52.798 0.300 . 1 . . . . 157 LEU CA . 18800 1 737 . 1 1 157 157 LEU CB C 13 40.520 0.300 . 1 . . . . 157 LEU CB . 18800 1 738 . 1 1 157 157 LEU N N 15 120.001 0.300 . 1 . . . . 157 LEU N . 18800 1 739 . 1 1 159 159 SER C C 13 174.853 0.300 . 1 . . . . 159 SER C . 18800 1 740 . 1 1 159 159 SER CA C 13 60.193 0.300 . 1 . . . . 159 SER CA . 18800 1 741 . 1 1 159 159 SER CB C 13 62.616 0.300 . 1 . . . . 159 SER CB . 18800 1 742 . 1 1 160 160 SER H H 1 7.567 0.030 . 1 . . . . 160 SER H . 18800 1 743 . 1 1 160 160 SER C C 13 176.197 0.300 . 1 . . . . 160 SER C . 18800 1 744 . 1 1 160 160 SER CA C 13 58.132 0.300 . 1 . . . . 160 SER CA . 18800 1 745 . 1 1 160 160 SER CB C 13 62.672 0.300 . 1 . . . . 160 SER CB . 18800 1 746 . 1 1 160 160 SER N N 15 113.879 0.300 . 1 . . . . 160 SER N . 18800 1 747 . 1 1 161 161 GLY H H 1 7.367 0.030 . 1 . . . . 161 GLY H . 18800 1 748 . 1 1 161 161 GLY C C 13 174.523 0.300 . 1 . . . . 161 GLY C . 18800 1 749 . 1 1 161 161 GLY CA C 13 45.523 0.300 . 1 . . . . 161 GLY CA . 18800 1 750 . 1 1 161 161 GLY N N 15 109.083 0.300 . 1 . . . . 161 GLY N . 18800 1 751 . 1 1 162 162 GLU H H 1 8.227 0.030 . 1 . . . . 162 GLU H . 18800 1 752 . 1 1 162 162 GLU C C 13 175.031 0.300 . 1 . . . . 162 GLU C . 18800 1 753 . 1 1 162 162 GLU CA C 13 58.370 0.300 . 1 . . . . 162 GLU CA . 18800 1 754 . 1 1 162 162 GLU CB C 13 28.472 0.300 . 1 . . . . 162 GLU CB . 18800 1 755 . 1 1 162 162 GLU N N 15 123.564 0.300 . 1 . . . . 162 GLU N . 18800 1 756 . 1 1 163 163 GLY H H 1 8.516 0.030 . 1 . . . . 163 GLY H . 18800 1 757 . 1 1 163 163 GLY C C 13 173.819 0.300 . 1 . . . . 163 GLY C . 18800 1 758 . 1 1 163 163 GLY CA C 13 44.884 0.300 . 1 . . . . 163 GLY CA . 18800 1 759 . 1 1 163 163 GLY N N 15 109.533 0.300 . 1 . . . . 163 GLY N . 18800 1 760 . 1 1 164 164 LEU H H 1 7.334 0.030 . 1 . . . . 164 LEU H . 18800 1 761 . 1 1 164 164 LEU C C 13 179.054 0.300 . 1 . . . . 164 LEU C . 18800 1 762 . 1 1 164 164 LEU CA C 13 52.865 0.300 . 1 . . . . 164 LEU CA . 18800 1 763 . 1 1 164 164 LEU CB C 13 42.130 0.300 . 1 . . . . 164 LEU CB . 18800 1 764 . 1 1 164 164 LEU N N 15 119.136 0.300 . 1 . . . . 164 LEU N . 18800 1 765 . 1 1 165 165 ALA H H 1 11.367 0.030 . 1 . . . . 165 ALA H . 18800 1 766 . 1 1 165 165 ALA C C 13 181.872 0.300 . 1 . . . . 165 ALA C . 18800 1 767 . 1 1 165 165 ALA CA C 13 56.149 0.300 . 1 . . . . 165 ALA CA . 18800 1 768 . 1 1 165 165 ALA CB C 13 16.434 0.300 . 1 . . . . 165 ALA CB . 18800 1 769 . 1 1 165 165 ALA N N 15 136.295 0.300 . 1 . . . . 165 ALA N . 18800 1 770 . 1 1 166 166 PHE H H 1 10.870 0.030 . 1 . . . . 166 PHE H . 18800 1 771 . 1 1 166 166 PHE C C 13 175.493 0.300 . 1 . . . . 166 PHE C . 18800 1 772 . 1 1 166 166 PHE CA C 13 60.400 0.300 . 1 . . . . 166 PHE CA . 18800 1 773 . 1 1 166 166 PHE CB C 13 39.633 0.300 . 1 . . . . 166 PHE CB . 18800 1 774 . 1 1 166 166 PHE N N 15 121.472 0.300 . 1 . . . . 166 PHE N . 18800 1 775 . 1 1 167 167 PHE H H 1 7.005 0.030 . 1 . . . . 167 PHE H . 18800 1 776 . 1 1 167 167 PHE C C 13 174.260 0.300 . 1 . . . . 167 PHE C . 18800 1 777 . 1 1 167 167 PHE CA C 13 57.242 0.300 . 1 . . . . 167 PHE CA . 18800 1 778 . 1 1 167 167 PHE CB C 13 39.656 0.300 . 1 . . . . 167 PHE CB . 18800 1 779 . 1 1 167 167 PHE N N 15 112.326 0.300 . 1 . . . . 167 PHE N . 18800 1 780 . 1 1 168 168 THR H H 1 7.567 0.030 . 1 . . . . 168 THR H . 18800 1 781 . 1 1 168 168 THR C C 13 172.122 0.300 . 1 . . . . 168 THR C . 18800 1 782 . 1 1 168 168 THR CA C 13 62.255 0.300 . 1 . . . . 168 THR CA . 18800 1 783 . 1 1 168 168 THR CB C 13 69.217 0.300 . 1 . . . . 168 THR CB . 18800 1 784 . 1 1 168 168 THR N N 15 117.907 0.300 . 1 . . . . 168 THR N . 18800 1 785 . 1 1 169 169 PHE H H 1 9.059 0.030 . 1 . . . . 169 PHE H . 18800 1 786 . 1 1 169 169 PHE CA C 13 54.656 0.300 . 1 . . . . 169 PHE CA . 18800 1 787 . 1 1 169 169 PHE CB C 13 38.046 0.300 . 1 . . . . 169 PHE CB . 18800 1 788 . 1 1 169 169 PHE N N 15 128.847 0.300 . 1 . . . . 169 PHE N . 18800 1 789 . 1 1 170 170 PRO C C 13 178.148 0.300 . 1 . . . . 170 PRO C . 18800 1 790 . 1 1 170 170 PRO CA C 13 63.981 0.300 . 1 . . . . 170 PRO CA . 18800 1 791 . 1 1 170 170 PRO CB C 13 31.307 0.300 . 1 . . . . 170 PRO CB . 18800 1 792 . 1 1 171 171 SER H H 1 8.273 0.030 . 1 . . . . 171 SER H . 18800 1 793 . 1 1 171 171 SER C C 13 173.059 0.300 . 1 . . . . 171 SER C . 18800 1 794 . 1 1 171 171 SER CA C 13 58.278 0.300 . 1 . . . . 171 SER CA . 18800 1 795 . 1 1 171 171 SER CB C 13 63.063 0.300 . 1 . . . . 171 SER CB . 18800 1 796 . 1 1 171 171 SER N N 15 112.223 0.300 . 1 . . . . 171 SER N . 18800 1 797 . 1 1 172 172 ILE H H 1 7.410 0.030 . 1 . . . . 172 ILE H . 18800 1 798 . 1 1 172 172 ILE C C 13 174.047 0.300 . 1 . . . . 172 ILE C . 18800 1 799 . 1 1 172 172 ILE CA C 13 60.102 0.300 . 1 . . . . 172 ILE CA . 18800 1 800 . 1 1 172 172 ILE CB C 13 37.848 0.300 . 1 . . . . 172 ILE CB . 18800 1 801 . 1 1 172 172 ILE N N 15 121.321 0.300 . 1 . . . . 172 ILE N . 18800 1 802 . 1 1 173 173 ASP H H 1 8.342 0.030 . 1 . . . . 173 ASP H . 18800 1 803 . 1 1 173 173 ASP C C 13 176.975 0.300 . 1 . . . . 173 ASP C . 18800 1 804 . 1 1 173 173 ASP CA C 13 55.288 0.300 . 1 . . . . 173 ASP CA . 18800 1 805 . 1 1 173 173 ASP CB C 13 40.029 0.300 . 1 . . . . 173 ASP CB . 18800 1 806 . 1 1 173 173 ASP N N 15 126.373 0.300 . 1 . . . . 173 ASP N . 18800 1 807 . 1 1 174 174 ASN H H 1 7.827 0.030 . 1 . . . . 174 ASN H . 18800 1 808 . 1 1 174 174 ASN CA C 13 49.992 0.300 . 1 . . . . 174 ASN CA . 18800 1 809 . 1 1 174 174 ASN CB C 13 38.971 0.300 . 1 . . . . 174 ASN CB . 18800 1 810 . 1 1 174 174 ASN N N 15 115.616 0.300 . 1 . . . . 174 ASN N . 18800 1 811 . 1 1 175 175 PRO C C 13 177.171 0.300 . 1 . . . . 175 PRO C . 18800 1 812 . 1 1 175 175 PRO CA C 13 65.231 0.300 . 1 . . . . 175 PRO CA . 18800 1 813 . 1 1 175 175 PRO CB C 13 31.543 0.300 . 1 . . . . 175 PRO CB . 18800 1 814 . 1 1 176 176 THR H H 1 7.953 0.030 . 1 . . . . 176 THR H . 18800 1 815 . 1 1 176 176 THR C C 13 176.597 0.300 . 1 . . . . 176 THR C . 18800 1 816 . 1 1 176 176 THR CA C 13 66.924 0.300 . 1 . . . . 176 THR CA . 18800 1 817 . 1 1 176 176 THR CB C 13 67.815 0.300 . 1 . . . . 176 THR CB . 18800 1 818 . 1 1 176 176 THR N N 15 115.471 0.300 . 1 . . . . 176 THR N . 18800 1 819 . 1 1 177 177 LYS H H 1 7.441 0.030 . 1 . . . . 177 LYS H . 18800 1 820 . 1 1 177 177 LYS C C 13 179.445 0.300 . 1 . . . . 177 LYS C . 18800 1 821 . 1 1 177 177 LYS CA C 13 58.441 0.300 . 1 . . . . 177 LYS CA . 18800 1 822 . 1 1 177 177 LYS CB C 13 31.625 0.300 . 1 . . . . 177 LYS CB . 18800 1 823 . 1 1 177 177 LYS N N 15 122.824 0.300 . 1 . . . . 177 LYS N . 18800 1 824 . 1 1 178 178 PHE H H 1 8.259 0.030 . 1 . . . . 178 PHE H . 18800 1 825 . 1 1 178 178 PHE C C 13 177.242 0.300 . 1 . . . . 178 PHE C . 18800 1 826 . 1 1 178 178 PHE CA C 13 62.142 0.300 . 1 . . . . 178 PHE CA . 18800 1 827 . 1 1 178 178 PHE CB C 13 39.117 0.300 . 1 . . . . 178 PHE CB . 18800 1 828 . 1 1 178 178 PHE N N 15 121.373 0.300 . 1 . . . . 178 PHE N . 18800 1 829 . 1 1 179 179 LYS H H 1 8.432 0.030 . 1 . . . . 179 LYS H . 18800 1 830 . 1 1 179 179 LYS C C 13 178.350 0.300 . 1 . . . . 179 LYS C . 18800 1 831 . 1 1 179 179 LYS CA C 13 60.945 0.300 . 1 . . . . 179 LYS CA . 18800 1 832 . 1 1 179 179 LYS CB C 13 31.265 0.300 . 1 . . . . 179 LYS CB . 18800 1 833 . 1 1 179 179 LYS N N 15 118.134 0.300 . 1 . . . . 179 LYS N . 18800 1 834 . 1 1 180 180 GLN H H 1 7.424 0.030 . 1 . . . . 180 GLN H . 18800 1 835 . 1 1 180 180 GLN C C 13 178.935 0.300 . 1 . . . . 180 GLN C . 18800 1 836 . 1 1 180 180 GLN CA C 13 58.748 0.300 . 1 . . . . 180 GLN CA . 18800 1 837 . 1 1 180 180 GLN CB C 13 27.300 0.300 . 1 . . . . 180 GLN CB . 18800 1 838 . 1 1 180 180 GLN N N 15 117.259 0.300 . 1 . . . . 180 GLN N . 18800 1 839 . 1 1 181 181 LEU H H 1 7.509 0.030 . 1 . . . . 181 LEU H . 18800 1 840 . 1 1 181 181 LEU C C 13 177.823 0.300 . 1 . . . . 181 LEU C . 18800 1 841 . 1 1 181 181 LEU CA C 13 57.502 0.300 . 1 . . . . 181 LEU CA . 18800 1 842 . 1 1 181 181 LEU CB C 13 40.069 0.300 . 1 . . . . 181 LEU CB . 18800 1 843 . 1 1 181 181 LEU N N 15 124.586 0.300 . 1 . . . . 181 LEU N . 18800 1 844 . 1 1 182 182 TYR H H 1 8.510 0.030 . 1 . . . . 182 TYR H . 18800 1 845 . 1 1 182 182 TYR C C 13 178.600 0.300 . 1 . . . . 182 TYR C . 18800 1 846 . 1 1 182 182 TYR CA C 13 62.472 0.300 . 1 . . . . 182 TYR CA . 18800 1 847 . 1 1 182 182 TYR CB C 13 38.561 0.300 . 1 . . . . 182 TYR CB . 18800 1 848 . 1 1 182 182 TYR N N 15 122.565 0.300 . 1 . . . . 182 TYR N . 18800 1 849 . 1 1 183 183 ARG H H 1 8.484 0.030 . 1 . . . . 183 ARG H . 18800 1 850 . 1 1 183 183 ARG C C 13 177.752 0.300 . 1 . . . . 183 ARG C . 18800 1 851 . 1 1 183 183 ARG CA C 13 60.031 0.300 . 1 . . . . 183 ARG CA . 18800 1 852 . 1 1 183 183 ARG CB C 13 29.679 0.300 . 1 . . . . 183 ARG CB . 18800 1 853 . 1 1 183 183 ARG N N 15 116.803 0.300 . 1 . . . . 183 ARG N . 18800 1 854 . 1 1 184 184 ALA H H 1 7.788 0.030 . 1 . . . . 184 ALA H . 18800 1 855 . 1 1 184 184 ALA C C 13 182.080 0.300 . 1 . . . . 184 ALA C . 18800 1 856 . 1 1 184 184 ALA CA C 13 54.937 0.300 . 1 . . . . 184 ALA CA . 18800 1 857 . 1 1 184 184 ALA CB C 13 16.950 0.300 . 1 . . . . 184 ALA CB . 18800 1 858 . 1 1 184 184 ALA N N 15 120.589 0.300 . 1 . . . . 184 ALA N . 18800 1 859 . 1 1 185 185 ARG H H 1 8.505 0.030 . 1 . . . . 185 ARG H . 18800 1 860 . 1 1 185 185 ARG C C 13 181.320 0.300 . 1 . . . . 185 ARG C . 18800 1 861 . 1 1 185 185 ARG CA C 13 57.062 0.300 . 1 . . . . 185 ARG CA . 18800 1 862 . 1 1 185 185 ARG CB C 13 29.005 0.300 . 1 . . . . 185 ARG CB . 18800 1 863 . 1 1 185 185 ARG N N 15 118.384 0.300 . 1 . . . . 185 ARG N . 18800 1 864 . 1 1 186 186 MET H H 1 8.508 0.030 . 1 . . . . 186 MET H . 18800 1 865 . 1 1 186 186 MET C C 13 177.753 0.300 . 1 . . . . 186 MET C . 18800 1 866 . 1 1 186 186 MET CA C 13 59.733 0.300 . 1 . . . . 186 MET CA . 18800 1 867 . 1 1 186 186 MET CB C 13 32.772 0.300 . 1 . . . . 186 MET CB . 18800 1 868 . 1 1 186 186 MET N N 15 121.839 0.300 . 1 . . . . 186 MET N . 18800 1 869 . 1 1 187 187 ASN H H 1 7.654 0.030 . 1 . . . . 187 ASN H . 18800 1 870 . 1 1 187 187 ASN C C 13 175.952 0.300 . 1 . . . . 187 ASN C . 18800 1 871 . 1 1 187 187 ASN CA C 13 53.934 0.300 . 1 . . . . 187 ASN CA . 18800 1 872 . 1 1 187 187 ASN CB C 13 36.912 0.300 . 1 . . . . 187 ASN CB . 18800 1 873 . 1 1 187 187 ASN N N 15 117.575 0.300 . 1 . . . . 187 ASN N . 18800 1 874 . 1 1 188 188 THR H H 1 7.608 0.030 . 1 . . . . 188 THR H . 18800 1 875 . 1 1 188 188 THR C C 13 175.498 0.300 . 1 . . . . 188 THR C . 18800 1 876 . 1 1 188 188 THR CA C 13 61.948 0.300 . 1 . . . . 188 THR CA . 18800 1 877 . 1 1 188 188 THR CB C 13 70.133 0.300 . 1 . . . . 188 THR CB . 18800 1 878 . 1 1 188 188 THR N N 15 110.390 0.300 . 1 . . . . 188 THR N . 18800 1 879 . 1 1 189 189 LEU H H 1 7.019 0.030 . 1 . . . . 189 LEU H . 18800 1 880 . 1 1 189 189 LEU C C 13 177.351 0.300 . 1 . . . . 189 LEU C . 18800 1 881 . 1 1 189 189 LEU CA C 13 54.960 0.300 . 1 . . . . 189 LEU CA . 18800 1 882 . 1 1 189 189 LEU CB C 13 40.594 0.300 . 1 . . . . 189 LEU CB . 18800 1 883 . 1 1 189 189 LEU N N 15 122.041 0.300 . 1 . . . . 189 LEU N . 18800 1 884 . 1 1 190 190 GLU H H 1 8.686 0.030 . 1 . . . . 190 GLU H . 18800 1 885 . 1 1 190 190 GLU C C 13 175.445 0.300 . 1 . . . . 190 GLU C . 18800 1 886 . 1 1 190 190 GLU CA C 13 55.939 0.300 . 1 . . . . 190 GLU CA . 18800 1 887 . 1 1 190 190 GLU CB C 13 28.722 0.300 . 1 . . . . 190 GLU CB . 18800 1 888 . 1 1 190 190 GLU N N 15 126.641 0.300 . 1 . . . . 190 GLU N . 18800 1 889 . 1 1 191 191 MET H H 1 8.216 0.030 . 1 . . . . 191 MET H . 18800 1 890 . 1 1 191 191 MET C C 13 175.550 0.300 . 1 . . . . 191 MET C . 18800 1 891 . 1 1 191 191 MET CA C 13 54.227 0.300 . 1 . . . . 191 MET CA . 18800 1 892 . 1 1 191 191 MET CB C 13 35.617 0.300 . 1 . . . . 191 MET CB . 18800 1 893 . 1 1 191 191 MET N N 15 123.564 0.300 . 1 . . . . 191 MET N . 18800 1 894 . 1 1 192 192 THR H H 1 7.933 0.030 . 1 . . . . 192 THR H . 18800 1 895 . 1 1 192 192 THR C C 13 173.715 0.300 . 1 . . . . 192 THR C . 18800 1 896 . 1 1 192 192 THR CA C 13 59.686 0.300 . 1 . . . . 192 THR CA . 18800 1 897 . 1 1 192 192 THR CB C 13 67.962 0.300 . 1 . . . . 192 THR CB . 18800 1 898 . 1 1 192 192 THR N N 15 114.077 0.300 . 1 . . . . 192 THR N . 18800 1 899 . 1 1 193 193 PRO C C 13 179.287 0.300 . 1 . . . . 193 PRO C . 18800 1 900 . 1 1 193 193 PRO CA C 13 65.652 0.300 . 1 . . . . 193 PRO CA . 18800 1 901 . 1 1 193 193 PRO CB C 13 30.988 0.300 . 1 . . . . 193 PRO CB . 18800 1 902 . 1 1 194 194 GLU H H 1 8.515 0.030 . 1 . . . . 194 GLU H . 18800 1 903 . 1 1 194 194 GLU C C 13 179.278 0.300 . 1 . . . . 194 GLU C . 18800 1 904 . 1 1 194 194 GLU CA C 13 59.698 0.300 . 1 . . . . 194 GLU CA . 18800 1 905 . 1 1 194 194 GLU CB C 13 28.291 0.300 . 1 . . . . 194 GLU CB . 18800 1 906 . 1 1 194 194 GLU N N 15 117.553 0.300 . 1 . . . . 194 GLU N . 18800 1 907 . 1 1 195 195 VAL H H 1 7.507 0.030 . 1 . . . . 195 VAL H . 18800 1 908 . 1 1 195 195 VAL C C 13 177.481 0.300 . 1 . . . . 195 VAL C . 18800 1 909 . 1 1 195 195 VAL CA C 13 66.671 0.300 . 1 . . . . 195 VAL CA . 18800 1 910 . 1 1 195 195 VAL CB C 13 31.027 0.300 . 1 . . . . 195 VAL CB . 18800 1 911 . 1 1 195 195 VAL N N 15 122.608 0.300 . 1 . . . . 195 VAL N . 18800 1 912 . 1 1 196 196 LYS H H 1 8.542 0.030 . 1 . . . . 196 LYS H . 18800 1 913 . 1 1 196 196 LYS C C 13 178.688 0.300 . 1 . . . . 196 LYS C . 18800 1 914 . 1 1 196 196 LYS CA C 13 60.410 0.300 . 1 . . . . 196 LYS CA . 18800 1 915 . 1 1 196 196 LYS CB C 13 31.573 0.300 . 1 . . . . 196 LYS CB . 18800 1 916 . 1 1 196 196 LYS N N 15 121.238 0.300 . 1 . . . . 196 LYS N . 18800 1 917 . 1 1 197 197 HIS H H 1 8.012 0.030 . 1 . . . . 197 HIS H . 18800 1 918 . 1 1 197 197 HIS C C 13 177.532 0.300 . 1 . . . . 197 HIS C . 18800 1 919 . 1 1 197 197 HIS CA C 13 59.163 0.300 . 1 . . . . 197 HIS CA . 18800 1 920 . 1 1 197 197 HIS CB C 13 29.189 0.300 . 1 . . . . 197 HIS CB . 18800 1 921 . 1 1 197 197 HIS N N 15 117.397 0.300 . 1 . . . . 197 HIS N . 18800 1 922 . 1 1 198 198 ARG H H 1 7.751 0.030 . 1 . . . . 198 ARG H . 18800 1 923 . 1 1 198 198 ARG C C 13 179.868 0.300 . 1 . . . . 198 ARG C . 18800 1 924 . 1 1 198 198 ARG CA C 13 59.577 0.300 . 1 . . . . 198 ARG CA . 18800 1 925 . 1 1 198 198 ARG CB C 13 29.322 0.300 . 1 . . . . 198 ARG CB . 18800 1 926 . 1 1 198 198 ARG N N 15 119.970 0.300 . 1 . . . . 198 ARG N . 18800 1 927 . 1 1 199 199 VAL H H 1 8.980 0.030 . 1 . . . . 199 VAL H . 18800 1 928 . 1 1 199 199 VAL C C 13 177.945 0.300 . 1 . . . . 199 VAL C . 18800 1 929 . 1 1 199 199 VAL CA C 13 67.091 0.300 . 1 . . . . 199 VAL CA . 18800 1 930 . 1 1 199 199 VAL CB C 13 30.641 0.300 . 1 . . . . 199 VAL CB . 18800 1 931 . 1 1 199 199 VAL N N 15 122.912 0.300 . 1 . . . . 199 VAL N . 18800 1 932 . 1 1 200 200 THR H H 1 8.315 0.030 . 1 . . . . 200 THR H . 18800 1 933 . 1 1 200 200 THR C C 13 177.249 0.300 . 1 . . . . 200 THR C . 18800 1 934 . 1 1 200 200 THR CA C 13 66.048 0.300 . 1 . . . . 200 THR CA . 18800 1 935 . 1 1 200 200 THR CB C 13 67.370 0.300 . 1 . . . . 200 THR CB . 18800 1 936 . 1 1 200 200 THR N N 15 113.192 0.300 . 1 . . . . 200 THR N . 18800 1 937 . 1 1 201 201 GLU H H 1 7.951 0.030 . 1 . . . . 201 GLU H . 18800 1 938 . 1 1 201 201 GLU C C 13 179.511 0.300 . 1 . . . . 201 GLU C . 18800 1 939 . 1 1 201 201 GLU CA C 13 58.605 0.300 . 1 . . . . 201 GLU CA . 18800 1 940 . 1 1 201 201 GLU CB C 13 28.718 0.300 . 1 . . . . 201 GLU CB . 18800 1 941 . 1 1 201 201 GLU N N 15 121.020 0.300 . 1 . . . . 201 GLU N . 18800 1 942 . 1 1 202 202 GLU H H 1 8.361 0.030 . 1 . . . . 202 GLU H . 18800 1 943 . 1 1 202 202 GLU C C 13 177.888 0.300 . 1 . . . . 202 GLU C . 18800 1 944 . 1 1 202 202 GLU CA C 13 57.270 0.300 . 1 . . . . 202 GLU CA . 18800 1 945 . 1 1 202 202 GLU CB C 13 26.943 0.300 . 1 . . . . 202 GLU CB . 18800 1 946 . 1 1 202 202 GLU N N 15 122.088 0.300 . 1 . . . . 202 GLU N . 18800 1 947 . 1 1 203 203 ALA H H 1 8.203 0.030 . 1 . . . . 203 ALA H . 18800 1 948 . 1 1 203 203 ALA C C 13 179.034 0.300 . 1 . . . . 203 ALA C . 18800 1 949 . 1 1 203 203 ALA CA C 13 54.691 0.300 . 1 . . . . 203 ALA CA . 18800 1 950 . 1 1 203 203 ALA CB C 13 17.505 0.300 . 1 . . . . 203 ALA CB . 18800 1 951 . 1 1 203 203 ALA N N 15 123.260 0.300 . 1 . . . . 203 ALA N . 18800 1 952 . 1 1 204 204 LYS H H 1 7.424 0.030 . 1 . . . . 204 LYS H . 18800 1 953 . 1 1 204 204 LYS C C 13 178.683 0.300 . 1 . . . . 204 LYS C . 18800 1 954 . 1 1 204 204 LYS CA C 13 61.243 0.300 . 1 . . . . 204 LYS CA . 18800 1 955 . 1 1 204 204 LYS CB C 13 30.790 0.300 . 1 . . . . 204 LYS CB . 18800 1 956 . 1 1 204 204 LYS N N 15 118.041 0.300 . 1 . . . . 204 LYS N . 18800 1 957 . 1 1 205 205 THR H H 1 8.055 0.030 . 1 . . . . 205 THR H . 18800 1 958 . 1 1 205 205 THR C C 13 175.384 0.300 . 1 . . . . 205 THR C . 18800 1 959 . 1 1 205 205 THR CA C 13 66.724 0.300 . 1 . . . . 205 THR CA . 18800 1 960 . 1 1 205 205 THR CB C 13 67.986 0.300 . 1 . . . . 205 THR CB . 18800 1 961 . 1 1 205 205 THR N N 15 118.050 0.300 . 1 . . . . 205 THR N . 18800 1 962 . 1 1 206 206 ALA H H 1 8.967 0.030 . 1 . . . . 206 ALA H . 18800 1 963 . 1 1 206 206 ALA C C 13 181.302 0.300 . 1 . . . . 206 ALA C . 18800 1 964 . 1 1 206 206 ALA CA C 13 55.394 0.300 . 1 . . . . 206 ALA CA . 18800 1 965 . 1 1 206 206 ALA CB C 13 17.148 0.300 . 1 . . . . 206 ALA CB . 18800 1 966 . 1 1 206 206 ALA N N 15 124.640 0.300 . 1 . . . . 206 ALA N . 18800 1 967 . 1 1 207 207 PHE H H 1 8.602 0.030 . 1 . . . . 207 PHE H . 18800 1 968 . 1 1 207 207 PHE C C 13 179.145 0.300 . 1 . . . . 207 PHE C . 18800 1 969 . 1 1 207 207 PHE CA C 13 64.001 0.300 . 1 . . . . 207 PHE CA . 18800 1 970 . 1 1 207 207 PHE CB C 13 39.819 0.300 . 1 . . . . 207 PHE CB . 18800 1 971 . 1 1 207 207 PHE N N 15 119.673 0.300 . 1 . . . . 207 PHE N . 18800 1 972 . 1 1 208 208 LEU H H 1 8.578 0.030 . 1 . . . . 208 LEU H . 18800 1 973 . 1 1 208 208 LEU C C 13 179.322 0.300 . 1 . . . . 208 LEU C . 18800 1 974 . 1 1 208 208 LEU CA C 13 58.379 0.300 . 1 . . . . 208 LEU CA . 18800 1 975 . 1 1 208 208 LEU CB C 13 39.870 0.300 . 1 . . . . 208 LEU CB . 18800 1 976 . 1 1 208 208 LEU N N 15 121.171 0.300 . 1 . . . . 208 LEU N . 18800 1 977 . 1 1 209 209 LEU H H 1 8.492 0.030 . 1 . . . . 209 LEU H . 18800 1 978 . 1 1 209 209 LEU C C 13 180.212 0.300 . 1 . . . . 209 LEU C . 18800 1 979 . 1 1 209 209 LEU CA C 13 57.502 0.300 . 1 . . . . 209 LEU CA . 18800 1 980 . 1 1 209 209 LEU CB C 13 39.394 0.300 . 1 . . . . 209 LEU CB . 18800 1 981 . 1 1 209 209 LEU N N 15 121.523 0.300 . 1 . . . . 209 LEU N . 18800 1 982 . 1 1 210 210 ASN H H 1 7.321 0.030 . 1 . . . . 210 ASN H . 18800 1 983 . 1 1 210 210 ASN C C 13 175.298 0.300 . 1 . . . . 210 ASN C . 18800 1 984 . 1 1 210 210 ASN CA C 13 57.343 0.300 . 1 . . . . 210 ASN CA . 18800 1 985 . 1 1 210 210 ASN CB C 13 39.950 0.300 . 1 . . . . 210 ASN CB . 18800 1 986 . 1 1 210 210 ASN N N 15 118.781 0.300 . 1 . . . . 210 ASN N . 18800 1 987 . 1 1 211 211 ILE H H 1 8.542 0.030 . 1 . . . . 211 ILE H . 18800 1 988 . 1 1 211 211 ILE C C 13 177.652 0.300 . 1 . . . . 211 ILE C . 18800 1 989 . 1 1 211 211 ILE CA C 13 66.513 0.300 . 1 . . . . 211 ILE CA . 18800 1 990 . 1 1 211 211 ILE CB C 13 37.650 0.300 . 1 . . . . 211 ILE CB . 18800 1 991 . 1 1 211 211 ILE N N 15 120.535 0.300 . 1 . . . . 211 ILE N . 18800 1 992 . 1 1 212 212 GLU H H 1 8.640 0.030 . 1 . . . . 212 GLU H . 18800 1 993 . 1 1 212 212 GLU C C 13 180.035 0.300 . 1 . . . . 212 GLU C . 18800 1 994 . 1 1 212 212 GLU CA C 13 59.311 0.300 . 1 . . . . 212 GLU CA . 18800 1 995 . 1 1 212 212 GLU CB C 13 28.489 0.300 . 1 . . . . 212 GLU CB . 18800 1 996 . 1 1 212 212 GLU N N 15 119.167 0.300 . 1 . . . . 212 GLU N . 18800 1 997 . 1 1 213 213 LEU H H 1 7.317 0.030 . 1 . . . . 213 LEU H . 18800 1 998 . 1 1 213 213 LEU C C 13 177.733 0.300 . 1 . . . . 213 LEU C . 18800 1 999 . 1 1 213 213 LEU CA C 13 57.888 0.300 . 1 . . . . 213 LEU CA . 18800 1 1000 . 1 1 213 213 LEU CB C 13 40.742 0.300 . 1 . . . . 213 LEU CB . 18800 1 1001 . 1 1 213 213 LEU N N 15 122.309 0.300 . 1 . . . . 213 LEU N . 18800 1 1002 . 1 1 214 214 PHE H H 1 8.652 0.030 . 1 . . . . 214 PHE H . 18800 1 1003 . 1 1 214 214 PHE C C 13 180.912 0.300 . 1 . . . . 214 PHE C . 18800 1 1004 . 1 1 214 214 PHE CA C 13 58.204 0.300 . 1 . . . . 214 PHE CA . 18800 1 1005 . 1 1 214 214 PHE CB C 13 36.539 0.300 . 1 . . . . 214 PHE CB . 18800 1 1006 . 1 1 214 214 PHE N N 15 119.143 0.300 . 1 . . . . 214 PHE N . 18800 1 1007 . 1 1 215 215 GLU H H 1 9.000 0.030 . 1 . . . . 215 GLU H . 18800 1 1008 . 1 1 215 215 GLU C C 13 179.200 0.300 . 1 . . . . 215 GLU C . 18800 1 1009 . 1 1 215 215 GLU CA C 13 59.564 0.300 . 1 . . . . 215 GLU CA . 18800 1 1010 . 1 1 215 215 GLU CB C 13 28.626 0.300 . 1 . . . . 215 GLU CB . 18800 1 1011 . 1 1 215 215 GLU N N 15 121.905 0.300 . 1 . . . . 215 GLU N . 18800 1 1012 . 1 1 216 216 GLU H H 1 8.159 0.030 . 1 . . . . 216 GLU H . 18800 1 1013 . 1 1 216 216 GLU C C 13 179.056 0.300 . 1 . . . . 216 GLU C . 18800 1 1014 . 1 1 216 216 GLU CA C 13 59.269 0.300 . 1 . . . . 216 GLU CA . 18800 1 1015 . 1 1 216 216 GLU CB C 13 29.764 0.300 . 1 . . . . 216 GLU CB . 18800 1 1016 . 1 1 216 216 GLU N N 15 124.438 0.300 . 1 . . . . 216 GLU N . 18800 1 1017 . 1 1 217 217 LEU H H 1 9.006 0.030 . 1 . . . . 217 LEU H . 18800 1 1018 . 1 1 217 217 LEU C C 13 178.865 0.300 . 1 . . . . 217 LEU C . 18800 1 1019 . 1 1 217 217 LEU CA C 13 57.748 0.300 . 1 . . . . 217 LEU CA . 18800 1 1020 . 1 1 217 217 LEU CB C 13 39.880 0.300 . 1 . . . . 217 LEU CB . 18800 1 1021 . 1 1 217 217 LEU N N 15 118.675 0.300 . 1 . . . . 217 LEU N . 18800 1 1022 . 1 1 218 218 GLN H H 1 7.779 0.030 . 1 . . . . 218 GLN H . 18800 1 1023 . 1 1 218 218 GLN C C 13 178.677 0.300 . 1 . . . . 218 GLN C . 18800 1 1024 . 1 1 218 218 GLN CA C 13 57.915 0.300 . 1 . . . . 218 GLN CA . 18800 1 1025 . 1 1 218 218 GLN CB C 13 27.800 0.300 . 1 . . . . 218 GLN CB . 18800 1 1026 . 1 1 218 218 GLN N N 15 116.552 0.300 . 1 . . . . 218 GLN N . 18800 1 1027 . 1 1 219 219 ALA H H 1 7.614 0.030 . 1 . . . . 219 ALA H . 18800 1 1028 . 1 1 219 219 ALA C C 13 180.671 0.300 . 1 . . . . 219 ALA C . 18800 1 1029 . 1 1 219 219 ALA CA C 13 54.674 0.300 . 1 . . . . 219 ALA CA . 18800 1 1030 . 1 1 219 219 ALA CB C 13 17.227 0.300 . 1 . . . . 219 ALA CB . 18800 1 1031 . 1 1 219 219 ALA N N 15 122.347 0.300 . 1 . . . . 219 ALA N . 18800 1 1032 . 1 1 220 220 LEU H H 1 8.316 0.030 . 1 . . . . 220 LEU H . 18800 1 1033 . 1 1 220 220 LEU C C 13 179.935 0.300 . 1 . . . . 220 LEU C . 18800 1 1034 . 1 1 220 220 LEU CA C 13 57.062 0.300 . 1 . . . . 220 LEU CA . 18800 1 1035 . 1 1 220 220 LEU CB C 13 41.139 0.300 . 1 . . . . 220 LEU CB . 18800 1 1036 . 1 1 220 220 LEU N N 15 119.985 0.300 . 1 . . . . 220 LEU N . 18800 1 1037 . 1 1 221 221 LEU H H 1 7.946 0.030 . 1 . . . . 221 LEU H . 18800 1 1038 . 1 1 221 221 LEU C C 13 178.654 0.300 . 1 . . . . 221 LEU C . 18800 1 1039 . 1 1 221 221 LEU CA C 13 55.943 0.300 . 1 . . . . 221 LEU CA . 18800 1 1040 . 1 1 221 221 LEU CB C 13 41.242 0.300 . 1 . . . . 221 LEU CB . 18800 1 1041 . 1 1 221 221 LEU N N 15 119.331 0.300 . 1 . . . . 221 LEU N . 18800 1 1042 . 1 1 222 222 THR H H 1 7.816 0.030 . 1 . . . . 222 THR H . 18800 1 1043 . 1 1 222 222 THR C C 13 175.056 0.300 . 1 . . . . 222 THR C . 18800 1 1044 . 1 1 222 222 THR CA C 13 62.928 0.300 . 1 . . . . 222 THR CA . 18800 1 1045 . 1 1 222 222 THR CB C 13 69.520 0.300 . 1 . . . . 222 THR CB . 18800 1 1046 . 1 1 222 222 THR N N 15 113.439 0.300 . 1 . . . . 222 THR N . 18800 1 1047 . 1 1 223 223 GLU H H 1 7.980 0.030 . 1 . . . . 223 GLU H . 18800 1 1048 . 1 1 223 223 GLU C C 13 176.745 0.300 . 1 . . . . 223 GLU C . 18800 1 1049 . 1 1 223 223 GLU CA C 13 56.782 0.300 . 1 . . . . 223 GLU CA . 18800 1 1050 . 1 1 223 223 GLU CB C 13 29.362 0.300 . 1 . . . . 223 GLU CB . 18800 1 1051 . 1 1 223 223 GLU N N 15 123.377 0.300 . 1 . . . . 223 GLU N . 18800 1 1052 . 1 1 224 224 GLU H H 1 8.226 0.030 . 1 . . . . 224 GLU H . 18800 1 1053 . 1 1 224 224 GLU C C 13 176.492 0.300 . 1 . . . . 224 GLU C . 18800 1 1054 . 1 1 224 224 GLU CA C 13 56.623 0.300 . 1 . . . . 224 GLU CA . 18800 1 1055 . 1 1 224 224 GLU CB C 13 29.520 0.300 . 1 . . . . 224 GLU CB . 18800 1 1056 . 1 1 224 224 GLU N N 15 121.712 0.300 . 1 . . . . 224 GLU N . 18800 1 1057 . 1 1 225 225 HIS H H 1 8.343 0.030 . 1 . . . . 225 HIS H . 18800 1 1058 . 1 1 225 225 HIS C C 13 175.194 0.300 . 1 . . . . 225 HIS C . 18800 1 1059 . 1 1 225 225 HIS CA C 13 55.552 0.300 . 1 . . . . 225 HIS CA . 18800 1 1060 . 1 1 225 225 HIS CB C 13 29.203 0.300 . 1 . . . . 225 HIS CB . 18800 1 1061 . 1 1 225 225 HIS N N 15 120.650 0.300 . 1 . . . . 225 HIS N . 18800 1 1062 . 1 1 226 226 LYS H H 1 8.166 0.030 . 1 . . . . 226 LYS H . 18800 1 1063 . 1 1 226 226 LYS C C 13 176.341 0.300 . 1 . . . . 226 LYS C . 18800 1 1064 . 1 1 226 226 LYS CA C 13 56.070 0.300 . 1 . . . . 226 LYS CA . 18800 1 1065 . 1 1 226 226 LYS CB C 13 32.309 0.300 . 1 . . . . 226 LYS CB . 18800 1 1066 . 1 1 226 226 LYS N N 15 123.279 0.300 . 1 . . . . 226 LYS N . 18800 1 1067 . 1 1 227 227 ASP H H 1 8.440 0.030 . 1 . . . . 227 ASP H . 18800 1 1068 . 1 1 227 227 ASP C C 13 176.221 0.300 . 1 . . . . 227 ASP C . 18800 1 1069 . 1 1 227 227 ASP CA C 13 54.227 0.300 . 1 . . . . 227 ASP CA . 18800 1 1070 . 1 1 227 227 ASP CB C 13 40.639 0.300 . 1 . . . . 227 ASP CB . 18800 1 1071 . 1 1 227 227 ASP N N 15 121.760 0.300 . 1 . . . . 227 ASP N . 18800 1 1072 . 1 1 228 228 GLN H H 1 8.258 0.030 . 1 . . . . 228 GLN H . 18800 1 1073 . 1 1 228 228 GLN C C 13 175.954 0.300 . 1 . . . . 228 GLN C . 18800 1 1074 . 1 1 228 228 GLN CA C 13 55.144 0.300 . 1 . . . . 228 GLN CA . 18800 1 1075 . 1 1 228 228 GLN CB C 13 28.835 0.300 . 1 . . . . 228 GLN CB . 18800 1 1076 . 1 1 228 228 GLN N N 15 120.988 0.300 . 1 . . . . 228 GLN N . 18800 1 1077 . 1 1 229 229 SER H H 1 8.388 0.030 . 1 . . . . 229 SER H . 18800 1 1078 . 1 1 229 229 SER C C 13 172.736 0.300 . 1 . . . . 229 SER C . 18800 1 1079 . 1 1 229 229 SER CA C 13 56.473 0.300 . 1 . . . . 229 SER CA . 18800 1 1080 . 1 1 229 229 SER CB C 13 63.023 0.300 . 1 . . . . 229 SER CB . 18800 1 1081 . 1 1 229 229 SER N N 15 119.466 0.300 . 1 . . . . 229 SER N . 18800 1 1082 . 1 1 230 230 PRO C C 13 177.078 0.300 . 1 . . . . 230 PRO C . 18800 1 1083 . 1 1 230 230 PRO CA C 13 62.973 0.300 . 1 . . . . 230 PRO CA . 18800 1 1084 . 1 1 230 230 PRO CB C 13 31.383 0.300 . 1 . . . . 230 PRO CB . 18800 1 1085 . 1 1 231 231 SER H H 1 8.376 0.030 . 1 . . . . 231 SER H . 18800 1 1086 . 1 1 231 231 SER C C 13 173.724 0.300 . 1 . . . . 231 SER C . 18800 1 1087 . 1 1 231 231 SER CA C 13 58.170 0.300 . 1 . . . . 231 SER CA . 18800 1 1088 . 1 1 231 231 SER CB C 13 63.737 0.300 . 1 . . . . 231 SER CB . 18800 1 1089 . 1 1 231 231 SER N N 15 117.175 0.300 . 1 . . . . 231 SER N . 18800 1 1090 . 1 1 232 232 GLN H H 1 7.935 0.030 . 1 . . . . 232 GLN H . 18800 1 1091 . 1 1 232 232 GLN C C 13 180.511 0.300 . 1 . . . . 232 GLN C . 18800 1 1092 . 1 1 232 232 GLN CA C 13 56.997 0.300 . 1 . . . . 232 GLN CA . 18800 1 1093 . 1 1 232 232 GLN CB C 13 29.714 0.300 . 1 . . . . 232 GLN CB . 18800 1 1094 . 1 1 232 232 GLN N N 15 127.256 0.300 . 1 . . . . 232 GLN N . 18800 1 stop_ save_