data_26885 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26885 _Entry.Title ; Backbone chemical shift assignments for ferric THB1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-09-03 _Entry.Accession_date 2016-09-03 _Entry.Last_release_date 2016-10-04 _Entry.Original_release_date 2016-10-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 Juliette Lecomte . TJ . . 26885 2 Matthew Preimesberger . R. . . 26885 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Johns Hopkins University' . 26885 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26885 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 388 26885 '15N chemical shifts' 127 26885 '1H chemical shifts' 127 26885 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2017-02-07 2016-09-03 update BMRB 'update entry citation' 26885 1 . . 2016-10-04 2016-09-03 original author 'original release' 26885 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26886 'Ferrous THB1' 26885 PDB 4XDI 'BMRB Entry Tracking System' 26885 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26885 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28032976 _Citation.Full_citation . _Citation.Title ; Dynamics of Lysine as a Heme Axial Ligand: NMR Analysis of the Chlamydomonas reinhardtii Hemoglobin THB1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 56 _Citation.Journal_issue 4 _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 551 _Citation.Page_last 569 _Citation.Year 2017 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Matthew Preimesberger . R. . . 26885 1 2 Ananya Majumdar . . . . 26885 1 3 Juliette Lecomte . TJ . . 26885 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26885 _Assembly.ID 1 _Assembly.Name 'Ferric THB1' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 polypeptide 1 $THB1 A . yes native no no . . . 26885 1 2 Heme 2 $entity_HEM A . no native no no . . . 26885 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 'metal coordination' single . 1 . 1 HIS 76 76 NE2 . 2 . 2 HEM 1 1 FE . polypeptide 77 HIS NE2 . Heme . HEM FE 26885 1 2 'metal coordination' single . 1 . 1 LYS 52 52 NZ . 2 . 2 HEM 1 1 FE . polypeptide 53 LYS NZ . Heme . HEM FE 26885 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 4xdi . . X-ray 1.89 '3D structure' . 26885 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_THB1 _Entity.Sf_category entity _Entity.Sf_framecode THB1 _Entity.Entry_ID 26885 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name THB1 _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 ; AADTAPADSLYSRMGGEAAV EKAVDVFYERIVADPQLAPF FANVDMKKQRRKQVAFMTYV FGGSGAYEGRDLGASHRRLI REQGMNHHHFDLVAAHLDST LQELGVAQELKAEAMAIVAS ARPLIFGTGEAGAAN ; _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 135 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 UniprotKB A8JAR4 . THB1 . . . . . . . . . . . . . . 26885 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 2 ALA . 26885 1 2 3 ALA . 26885 1 3 4 ASP . 26885 1 4 5 THR . 26885 1 5 6 ALA . 26885 1 6 7 PRO . 26885 1 7 8 ALA . 26885 1 8 9 ASP . 26885 1 9 10 SER . 26885 1 10 11 LEU . 26885 1 11 12 TYR . 26885 1 12 13 SER . 26885 1 13 14 ARG . 26885 1 14 15 MET . 26885 1 15 16 GLY . 26885 1 16 17 GLY . 26885 1 17 18 GLU . 26885 1 18 19 ALA . 26885 1 19 20 ALA . 26885 1 20 21 VAL . 26885 1 21 22 GLU . 26885 1 22 23 LYS . 26885 1 23 24 ALA . 26885 1 24 25 VAL . 26885 1 25 26 ASP . 26885 1 26 27 VAL . 26885 1 27 28 PHE . 26885 1 28 29 TYR . 26885 1 29 30 GLU . 26885 1 30 31 ARG . 26885 1 31 32 ILE . 26885 1 32 33 VAL . 26885 1 33 34 ALA . 26885 1 34 35 ASP . 26885 1 35 36 PRO . 26885 1 36 37 GLN . 26885 1 37 38 LEU . 26885 1 38 39 ALA . 26885 1 39 40 PRO . 26885 1 40 41 PHE . 26885 1 41 42 PHE . 26885 1 42 43 ALA . 26885 1 43 44 ASN . 26885 1 44 45 VAL . 26885 1 45 46 ASP . 26885 1 46 47 MET . 26885 1 47 48 LYS . 26885 1 48 49 LYS . 26885 1 49 50 GLN . 26885 1 50 51 ARG . 26885 1 51 52 ARG . 26885 1 52 53 LYS . 26885 1 53 54 GLN . 26885 1 54 55 VAL . 26885 1 55 56 ALA . 26885 1 56 57 PHE . 26885 1 57 58 MET . 26885 1 58 59 THR . 26885 1 59 60 TYR . 26885 1 60 61 VAL . 26885 1 61 62 PHE . 26885 1 62 63 GLY . 26885 1 63 64 GLY . 26885 1 64 65 SER . 26885 1 65 66 GLY . 26885 1 66 67 ALA . 26885 1 67 68 TYR . 26885 1 68 69 GLU . 26885 1 69 70 GLY . 26885 1 70 71 ARG . 26885 1 71 72 ASP . 26885 1 72 73 LEU . 26885 1 73 74 GLY . 26885 1 74 75 ALA . 26885 1 75 76 SER . 26885 1 76 77 HIS . 26885 1 77 78 ARG . 26885 1 78 79 ARG . 26885 1 79 80 LEU . 26885 1 80 81 ILE . 26885 1 81 82 ARG . 26885 1 82 83 GLU . 26885 1 83 84 GLN . 26885 1 84 85 GLY . 26885 1 85 86 MET . 26885 1 86 87 ASN . 26885 1 87 88 HIS . 26885 1 88 89 HIS . 26885 1 89 90 HIS . 26885 1 90 91 PHE . 26885 1 91 92 ASP . 26885 1 92 93 LEU . 26885 1 93 94 VAL . 26885 1 94 95 ALA . 26885 1 95 96 ALA . 26885 1 96 97 HIS . 26885 1 97 98 LEU . 26885 1 98 99 ASP . 26885 1 99 100 SER . 26885 1 100 101 THR . 26885 1 101 102 LEU . 26885 1 102 103 GLN . 26885 1 103 104 GLU . 26885 1 104 105 LEU . 26885 1 105 106 GLY . 26885 1 106 107 VAL . 26885 1 107 108 ALA . 26885 1 108 109 GLN . 26885 1 109 110 GLU . 26885 1 110 111 LEU . 26885 1 111 112 LYS . 26885 1 112 113 ALA . 26885 1 113 114 GLU . 26885 1 114 115 ALA . 26885 1 115 116 MET . 26885 1 116 117 ALA . 26885 1 117 118 ILE . 26885 1 118 119 VAL . 26885 1 119 120 ALA . 26885 1 120 121 SER . 26885 1 121 122 ALA . 26885 1 122 123 ARG . 26885 1 123 124 PRO . 26885 1 124 125 LEU . 26885 1 125 126 ILE . 26885 1 126 127 PHE . 26885 1 127 128 GLY . 26885 1 128 129 THR . 26885 1 129 130 GLY . 26885 1 130 131 GLU . 26885 1 131 132 ALA . 26885 1 132 133 GLY . 26885 1 133 134 ALA . 26885 1 134 135 ALA . 26885 1 135 136 ASN . 26885 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 26885 1 . ALA 2 2 26885 1 . ASP 3 3 26885 1 . THR 4 4 26885 1 . ALA 5 5 26885 1 . PRO 6 6 26885 1 . ALA 7 7 26885 1 . ASP 8 8 26885 1 . SER 9 9 26885 1 . LEU 10 10 26885 1 . TYR 11 11 26885 1 . SER 12 12 26885 1 . ARG 13 13 26885 1 . MET 14 14 26885 1 . GLY 15 15 26885 1 . GLY 16 16 26885 1 . GLU 17 17 26885 1 . ALA 18 18 26885 1 . ALA 19 19 26885 1 . VAL 20 20 26885 1 . GLU 21 21 26885 1 . LYS 22 22 26885 1 . ALA 23 23 26885 1 . VAL 24 24 26885 1 . ASP 25 25 26885 1 . VAL 26 26 26885 1 . PHE 27 27 26885 1 . TYR 28 28 26885 1 . GLU 29 29 26885 1 . ARG 30 30 26885 1 . ILE 31 31 26885 1 . VAL 32 32 26885 1 . ALA 33 33 26885 1 . ASP 34 34 26885 1 . PRO 35 35 26885 1 . GLN 36 36 26885 1 . LEU 37 37 26885 1 . ALA 38 38 26885 1 . PRO 39 39 26885 1 . PHE 40 40 26885 1 . PHE 41 41 26885 1 . ALA 42 42 26885 1 . ASN 43 43 26885 1 . VAL 44 44 26885 1 . ASP 45 45 26885 1 . MET 46 46 26885 1 . LYS 47 47 26885 1 . LYS 48 48 26885 1 . GLN 49 49 26885 1 . ARG 50 50 26885 1 . ARG 51 51 26885 1 . LYS 52 52 26885 1 . GLN 53 53 26885 1 . VAL 54 54 26885 1 . ALA 55 55 26885 1 . PHE 56 56 26885 1 . MET 57 57 26885 1 . THR 58 58 26885 1 . TYR 59 59 26885 1 . VAL 60 60 26885 1 . PHE 61 61 26885 1 . GLY 62 62 26885 1 . GLY 63 63 26885 1 . SER 64 64 26885 1 . GLY 65 65 26885 1 . ALA 66 66 26885 1 . TYR 67 67 26885 1 . GLU 68 68 26885 1 . GLY 69 69 26885 1 . ARG 70 70 26885 1 . ASP 71 71 26885 1 . LEU 72 72 26885 1 . GLY 73 73 26885 1 . ALA 74 74 26885 1 . SER 75 75 26885 1 . HIS 76 76 26885 1 . ARG 77 77 26885 1 . ARG 78 78 26885 1 . LEU 79 79 26885 1 . ILE 80 80 26885 1 . ARG 81 81 26885 1 . GLU 82 82 26885 1 . GLN 83 83 26885 1 . GLY 84 84 26885 1 . MET 85 85 26885 1 . ASN 86 86 26885 1 . HIS 87 87 26885 1 . HIS 88 88 26885 1 . HIS 89 89 26885 1 . PHE 90 90 26885 1 . ASP 91 91 26885 1 . LEU 92 92 26885 1 . VAL 93 93 26885 1 . ALA 94 94 26885 1 . ALA 95 95 26885 1 . HIS 96 96 26885 1 . LEU 97 97 26885 1 . ASP 98 98 26885 1 . SER 99 99 26885 1 . THR 100 100 26885 1 . LEU 101 101 26885 1 . GLN 102 102 26885 1 . GLU 103 103 26885 1 . LEU 104 104 26885 1 . GLY 105 105 26885 1 . VAL 106 106 26885 1 . ALA 107 107 26885 1 . GLN 108 108 26885 1 . GLU 109 109 26885 1 . LEU 110 110 26885 1 . LYS 111 111 26885 1 . ALA 112 112 26885 1 . GLU 113 113 26885 1 . ALA 114 114 26885 1 . MET 115 115 26885 1 . ALA 116 116 26885 1 . ILE 117 117 26885 1 . VAL 118 118 26885 1 . ALA 119 119 26885 1 . SER 120 120 26885 1 . ALA 121 121 26885 1 . ARG 122 122 26885 1 . PRO 123 123 26885 1 . LEU 124 124 26885 1 . ILE 125 125 26885 1 . PHE 126 126 26885 1 . GLY 127 127 26885 1 . THR 128 128 26885 1 . GLY 129 129 26885 1 . GLU 130 130 26885 1 . ALA 131 131 26885 1 . GLY 132 132 26885 1 . ALA 133 133 26885 1 . ALA 134 134 26885 1 . ASN 135 135 26885 1 stop_ save_ save_entity_HEM _Entity.Sf_category entity _Entity.Sf_framecode entity_HEM _Entity.Entry_ID 26885 _Entity.ID 2 _Entity.BMRB_code HEM _Entity.Name 'PROTOPORPHYRIN IX CONTAINING FE' _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 . _Entity.Nonpolymer_comp_label . _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 616.487 _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 FE' BMRB 26885 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 FE' BMRB 26885 2 HEM 'Three letter code' 26885 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 HEM $chem_comp_HEM 26885 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 26885 _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 $THB1 . 3055 organism . 'Chlamydomonas reinhardtii' 'green algae' . . Eukaryota Viridiplantae Chlamydomonas reinhardtii . . . . . . . . . . . . . 26885 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 26885 _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 $THB1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pJExpress414 . . . 26885 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 26885 _Chem_comp.ID HEM _Chem_comp.Provenance PDB _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEM _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2016-01-20 _Chem_comp.Modified_date 2016-01-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _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=1S/C34H34N4O4.Fe/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-; ; _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 HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3IA3 _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 C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O SMILES ACDLabs 12.01 26885 HEM CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C SMILES CACTVS 3.385 26885 HEM CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C SMILES_CANONICAL CACTVS 3.385 26885 HEM Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 26885 HEM Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 26885 HEM ; InChI=1S/C34H34N4O4.Fe/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-; ; InChI InChI 1.03 26885 HEM KABFMIBPWCXCRK-RGGAHWMASA-L InChIKey InChI 1.03 26885 HEM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 26885 HEM [3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron 'SYSTEMATIC NAME' ACDLabs 12.01 26885 HEM 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 CHA CHA CHA CHA . C . . N 0 . . . 1 no no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 26885 HEM CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 26885 HEM CHC CHC CHC CHC . C . . N 0 . . . 1 no no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 26885 HEM CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 26885 HEM C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 26885 HEM C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 26885 HEM C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 26885 HEM C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 26885 HEM CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 26885 HEM CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 26885 HEM CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 26885 HEM CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 26885 HEM O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 26885 HEM O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 26885 HEM C1B C1B C1B C1B . C . . N 0 . . . 1 no no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 26885 HEM C2B C2B C2B C2B . C . . N 0 . . . 1 no no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 26885 HEM C3B C3B C3B C3B . C . . N 0 . . . 1 no no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 26885 HEM C4B C4B C4B C4B . C . . N 0 . . . 1 no no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 26885 HEM CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 26885 HEM CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 26885 HEM CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 26885 HEM C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 26885 HEM C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 26885 HEM C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 26885 HEM C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 26885 HEM CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 26885 HEM CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 26885 HEM CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 26885 HEM C1D C1D C1D C1D . C . . N 0 . . . 1 no no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 26885 HEM C2D C2D C2D C2D . C . . N 0 . . . 1 no no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 26885 HEM C3D C3D C3D C3D . C . . N 0 . . . 1 no no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 26885 HEM C4D C4D C4D C4D . C . . N 0 . . . 1 no no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 26885 HEM CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 26885 HEM CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 26885 HEM CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 26885 HEM CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 26885 HEM O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 26885 HEM O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 26885 HEM NA NA NA NA . N . . N 0 . . . 1 yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 26885 HEM NB NB NB NB . N . . N 0 . . . 1 no no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 26885 HEM NC NC NC NC . N . . N 0 . . . 1 yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 26885 HEM ND ND ND ND . N . . N 0 . . . 1 no no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 26885 HEM FE FE FE FE . FE . . N 0 . . . 0 no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 26885 HEM HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 26885 HEM HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 26885 HEM HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 26885 HEM HMA HMA HMA HMA . H . . N 0 . . . 1 no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 26885 HEM HMAA HMAA HMAA HMAA . H . . N 0 . . . 0 no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 26885 HEM HMAB HMAB HMAB HMAB . H . . N 0 . . . 0 no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 26885 HEM HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 3.905 . -15.575 . 40.197 . -3.662 -3.862 0.782 50 . 26885 HEM HAAA HAAA HAAA HAAA . H . . N 0 . . . 0 no no . . . . 3.268 . -16.991 . 41.102 . -4.024 -2.121 0.869 51 . 26885 HEM HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . 5.368 . -18.237 . 40.627 . -3.825 -1.956 -1.597 52 . 26885 HEM HBAA HBAA HBAA HBAA . H . . N 0 . . . 0 no no . . . . 6.004 . -16.819 . 39.725 . -3.464 -3.697 -1.684 53 . 26885 HEM HMB HMB HMB HMB . H . . N 0 . . . 1 no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 26885 HEM HMBA HMBA HMBA HMBA . H . . N 0 . . . 0 no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 26885 HEM HMBB HMBB HMBB HMBB . H . . N 0 . . . 0 no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 26885 HEM HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 26885 HEM HBB HBB HBB HBB . H . . N 0 . . . 1 no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 26885 HEM HBBA HBBA HBBA HBBA . H . . N 0 . . . 0 no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 26885 HEM HMC HMC HMC HMC . H . . N 0 . . . 1 no no . . . . 0.153 . -25.793 . 33.346 . 6.554 1.949 -0.639 60 . 26885 HEM HMCA HMCA HMCA HMCA . H . . N 0 . . . 0 no no . . . . -0.196 . -24.182 . 32.634 . 6.110 3.316 -1.689 61 . 26885 HEM HMCB HMCB HMCB HMCB . H . . N 0 . . . 0 no no . . . . 1.472 . -24.846 . 32.578 . 6.362 3.578 0.053 62 . 26885 HEM HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 26885 HEM HBC HBC HBC HBC . H . . N 0 . . . 1 no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 26885 HEM HBCA HBCA HBCA HBCA . H . . N 0 . . . 0 no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 26885 HEM HMD HMD HMD HMD . H . . N 0 . . . 1 no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 26885 HEM HMDA HMDA HMDA HMDA . H . . N 0 . . . 0 no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 26885 HEM HMDB HMDB HMDB HMDB . H . . N 0 . . . 0 no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 26885 HEM HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . 2.055 . -22.216 . 42.999 . -4.052 1.687 1.738 69 . 26885 HEM HADA HADA HADA HADA . H . . N 0 . . . 0 no no . . . . 2.943 . -20.719 . 42.554 . -3.893 3.459 1.677 70 . 26885 HEM HBD HBD HBD HBD . H . . N 0 . . . 1 no no . . . . 0.767 . -19.646 . 41.835 . -4.262 3.408 -0.775 71 . 26885 HEM HBDA HBDA HBDA HBDA . H . . N 0 . . . 0 no no . . . . -0.119 . -21.141 . 42.290 . -4.421 1.636 -0.714 72 . 26885 HEM H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 26885 HEM H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 26885 HEM HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 26885 HEM 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 CHA C1A no N 1 . 26885 HEM 2 . DOUB CHA C4D no N 2 . 26885 HEM 3 . SING CHA HHA no N 3 . 26885 HEM 4 . SING CHB C4A no N 4 . 26885 HEM 5 . DOUB CHB C1B no N 5 . 26885 HEM 6 . SING CHB HHB no N 6 . 26885 HEM 7 . SING CHC C4B no N 7 . 26885 HEM 8 . DOUB CHC C1C no N 8 . 26885 HEM 9 . SING CHC HHC no N 9 . 26885 HEM 10 . DOUB CHD C4C no N 10 . 26885 HEM 11 . SING CHD C1D no N 11 . 26885 HEM 12 . SING CHD HHD no N 12 . 26885 HEM 13 . DOUB C1A C2A yes N 13 . 26885 HEM 14 . SING C1A NA yes N 14 . 26885 HEM 15 . SING C2A C3A yes N 15 . 26885 HEM 16 . SING C2A CAA no N 16 . 26885 HEM 17 . DOUB C3A C4A yes N 17 . 26885 HEM 18 . SING C3A CMA no N 18 . 26885 HEM 19 . SING C4A NA yes N 19 . 26885 HEM 20 . SING CMA HMA no N 20 . 26885 HEM 21 . SING CMA HMAA no N 21 . 26885 HEM 22 . SING CMA HMAB no N 22 . 26885 HEM 23 . SING CAA CBA no N 23 . 26885 HEM 24 . SING CAA HAA no N 24 . 26885 HEM 25 . SING CAA HAAA no N 25 . 26885 HEM 26 . SING CBA CGA no N 26 . 26885 HEM 27 . SING CBA HBA no N 27 . 26885 HEM 28 . SING CBA HBAA no N 28 . 26885 HEM 29 . DOUB CGA O1A no N 29 . 26885 HEM 30 . SING CGA O2A no N 30 . 26885 HEM 31 . SING C1B C2B no N 31 . 26885 HEM 32 . SING C1B NB no N 32 . 26885 HEM 33 . DOUB C2B C3B no N 33 . 26885 HEM 34 . SING C2B CMB no N 34 . 26885 HEM 35 . SING C3B C4B no N 35 . 26885 HEM 36 . SING C3B CAB no N 36 . 26885 HEM 37 . DOUB C4B NB no N 37 . 26885 HEM 38 . SING CMB HMB no N 38 . 26885 HEM 39 . SING CMB HMBA no N 39 . 26885 HEM 40 . SING CMB HMBB no N 40 . 26885 HEM 41 . DOUB CAB CBB no N 41 . 26885 HEM 42 . SING CAB HAB no N 42 . 26885 HEM 43 . SING CBB HBB no N 43 . 26885 HEM 44 . SING CBB HBBA no N 44 . 26885 HEM 45 . SING C1C C2C yes N 45 . 26885 HEM 46 . SING C1C NC yes N 46 . 26885 HEM 47 . DOUB C2C C3C yes N 47 . 26885 HEM 48 . SING C2C CMC no N 48 . 26885 HEM 49 . SING C3C C4C yes N 49 . 26885 HEM 50 . SING C3C CAC no N 50 . 26885 HEM 51 . SING C4C NC yes N 51 . 26885 HEM 52 . SING CMC HMC no N 52 . 26885 HEM 53 . SING CMC HMCA no N 53 . 26885 HEM 54 . SING CMC HMCB no N 54 . 26885 HEM 55 . DOUB CAC CBC no N 55 . 26885 HEM 56 . SING CAC HAC no N 56 . 26885 HEM 57 . SING CBC HBC no N 57 . 26885 HEM 58 . SING CBC HBCA no N 58 . 26885 HEM 59 . SING C1D C2D no N 59 . 26885 HEM 60 . DOUB C1D ND no N 60 . 26885 HEM 61 . DOUB C2D C3D no N 61 . 26885 HEM 62 . SING C2D CMD no N 62 . 26885 HEM 63 . SING C3D C4D no N 63 . 26885 HEM 64 . SING C3D CAD no N 64 . 26885 HEM 65 . SING C4D ND no N 65 . 26885 HEM 66 . SING CMD HMD no N 66 . 26885 HEM 67 . SING CMD HMDA no N 67 . 26885 HEM 68 . SING CMD HMDB no N 68 . 26885 HEM 69 . SING CAD CBD no N 69 . 26885 HEM 70 . SING CAD HAD no N 70 . 26885 HEM 71 . SING CAD HADA no N 71 . 26885 HEM 72 . SING CBD CGD no N 72 . 26885 HEM 73 . SING CBD HBD no N 73 . 26885 HEM 74 . SING CBD HBDA no N 74 . 26885 HEM 75 . DOUB CGD O1D no N 75 . 26885 HEM 76 . SING CGD O2D no N 76 . 26885 HEM 77 . SING O2A H2A no N 77 . 26885 HEM 78 . SING O2D H2D no N 78 . 26885 HEM 79 . SING FE NA no N 79 . 26885 HEM 80 . SING FE NB no N 80 . 26885 HEM 81 . SING FE NC no N 81 . 26885 HEM 82 . SING FE ND no N 82 . 26885 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26885 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 THB1 '[U-100% 13C; U-100% 15N]' . . 1 $THB1 . . . 1 2 mM . . . . 26885 1 2 Heme 'natural abundance' . . 2 $entity_HEM . . . 1 2 mM . . . . 26885 1 3 'potassium phosphate' 'natural abundance' . . . . . . 70 . . mM . . . . 26885 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26885 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26885 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 26885 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 . M 26885 1 pH 7.7 . pH 26885 1 pressure 1 . atm 26885 1 temperature 298 . K 26885 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26885 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26885 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26885 1 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 26885 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26885 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 26885 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 26885 _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 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26885 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26885 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26885 1 4 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26885 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 26885 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.25144953 . . . . . 26885 1 H 1 water protons . . . . ppm 4.76 internal direct 1 . . . . . 26885 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 26885 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 26885 _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 '3D HNCACB' . . . 26885 1 2 '3D CBCA(CO)NH' . . . 26885 1 3 '3D HNCO' . . . 26885 1 4 '3D HN(CA)CO' . . . 26885 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 ALA C C 13 177.4 0.1 . . . . . . 3 ALA C . 26885 1 2 . 1 1 2 2 ALA CA C 13 52.5 0.1 . . . . . . 3 ALA CA . 26885 1 3 . 1 1 2 2 ALA CB C 13 19.2 0.1 . . . . . . 3 ALA CB . 26885 1 4 . 1 1 3 3 ASP H H 1 8.42 0.01 . . . . . . 4 ASP HN . 26885 1 5 . 1 1 3 3 ASP C C 13 176.3 0.1 . . . . . . 4 ASP C . 26885 1 6 . 1 1 3 3 ASP CA C 13 54.3 0.1 . . . . . . 4 ASP CA . 26885 1 7 . 1 1 3 3 ASP CB C 13 41.0 0.1 . . . . . . 4 ASP CB . 26885 1 8 . 1 1 3 3 ASP N N 15 119.5 0.1 . . . . . . 4 ASP N . 26885 1 9 . 1 1 4 4 THR H H 1 7.94 0.01 . . . . . . 5 THR HN . 26885 1 10 . 1 1 4 4 THR C C 13 173.9 0.1 . . . . . . 5 THR C . 26885 1 11 . 1 1 4 4 THR CA C 13 61.3 0.1 . . . . . . 5 THR CA . 26885 1 12 . 1 1 4 4 THR CB C 13 69.9 0.1 . . . . . . 5 THR CB . 26885 1 13 . 1 1 4 4 THR N N 15 113.7 0.1 . . . . . . 5 THR N . 26885 1 14 . 1 1 5 5 ALA H H 1 8.24 0.01 . . . . . . 6 ALA HN . 26885 1 15 . 1 1 5 5 ALA C C 13 175.3 0.1 . . . . . . 6 ALA C . 26885 1 16 . 1 1 5 5 ALA CA C 13 50.4 0.1 . . . . . . 6 ALA CA . 26885 1 17 . 1 1 5 5 ALA CB C 13 18.2 0.1 . . . . . . 6 ALA CB . 26885 1 18 . 1 1 5 5 ALA N N 15 128.0 0.1 . . . . . . 6 ALA N . 26885 1 19 . 1 1 6 6 PRO C C 13 177.8 0.1 . . . . . . 7 PRO C . 26885 1 20 . 1 1 6 6 PRO CA C 13 62.9 0.1 . . . . . . 7 PRO CA . 26885 1 21 . 1 1 6 6 PRO CB C 13 32.6 0.1 . . . . . . 7 PRO CB . 26885 1 22 . 1 1 7 7 ALA H H 1 8.74 0.01 . . . . . . 8 ALA HN . 26885 1 23 . 1 1 7 7 ALA C C 13 177.6 0.1 . . . . . . 8 ALA C . 26885 1 24 . 1 1 7 7 ALA CA C 13 53.6 0.1 . . . . . . 8 ALA CA . 26885 1 25 . 1 1 7 7 ALA CB C 13 18.8 0.1 . . . . . . 8 ALA CB . 26885 1 26 . 1 1 7 7 ALA N N 15 125.6 0.1 . . . . . . 8 ALA N . 26885 1 27 . 1 1 8 8 ASP H H 1 8.23 0.01 . . . . . . 9 ASP HN . 26885 1 28 . 1 1 8 8 ASP C C 13 176.2 0.1 . . . . . . 9 ASP C . 26885 1 29 . 1 1 8 8 ASP CA C 13 52.8 0.1 . . . . . . 9 ASP CA . 26885 1 30 . 1 1 8 8 ASP CB C 13 39.9 0.1 . . . . . . 9 ASP CB . 26885 1 31 . 1 1 8 8 ASP N N 15 115.6 0.1 . . . . . . 9 ASP N . 26885 1 32 . 1 1 9 9 SER H H 1 7.71 0.01 . . . . . . 10 SER HN . 26885 1 33 . 1 1 9 9 SER C C 13 175.9 0.1 . . . . . . 10 SER C . 26885 1 34 . 1 1 9 9 SER CA C 13 58.4 0.1 . . . . . . 10 SER CA . 26885 1 35 . 1 1 9 9 SER CB C 13 64.2 0.1 . . . . . . 10 SER CB . 26885 1 36 . 1 1 9 9 SER N N 15 113.6 0.1 . . . . . . 10 SER N . 26885 1 37 . 1 1 10 10 LEU H H 1 8.84 0.01 . . . . . . 11 LEU HN . 26885 1 38 . 1 1 10 10 LEU C C 13 177.4 0.1 . . . . . . 11 LEU C . 26885 1 39 . 1 1 10 10 LEU CA C 13 56.2 0.1 . . . . . . 11 LEU CA . 26885 1 40 . 1 1 10 10 LEU CB C 13 42.9 0.1 . . . . . . 11 LEU CB . 26885 1 41 . 1 1 10 10 LEU N N 15 125.2 0.1 . . . . . . 11 LEU N . 26885 1 42 . 1 1 11 11 TYR H H 1 7.98 0.01 . . . . . . 12 TYR HN . 26885 1 43 . 1 1 11 11 TYR C C 13 178.4 0.1 . . . . . . 12 TYR C . 26885 1 44 . 1 1 11 11 TYR CA C 13 60.9 0.1 . . . . . . 12 TYR CA . 26885 1 45 . 1 1 11 11 TYR CB C 13 37.9 0.1 . . . . . . 12 TYR CB . 26885 1 46 . 1 1 11 11 TYR N N 15 117.9 0.1 . . . . . . 12 TYR N . 26885 1 47 . 1 1 12 12 SER C C 13 179.0 0.1 . . . . . . 13 SER C . 26885 1 48 . 1 1 12 12 SER CA C 13 62.2 0.1 . . . . . . 13 SER CA . 26885 1 49 . 1 1 12 12 SER CB C 13 62.2 0.1 . . . . . . 13 SER CB . 26885 1 50 . 1 1 13 13 ARG H H 1 8.33 0.01 . . . . . . 14 ARG HN . 26885 1 51 . 1 1 13 13 ARG C C 13 177.9 0.1 . . . . . . 14 ARG C . 26885 1 52 . 1 1 13 13 ARG CA C 13 59.1 0.1 . . . . . . 14 ARG CA . 26885 1 53 . 1 1 13 13 ARG CB C 13 31.4 0.1 . . . . . . 14 ARG CB . 26885 1 54 . 1 1 13 13 ARG N N 15 123.5 0.1 . . . . . . 14 ARG N . 26885 1 55 . 1 1 14 14 MET H H 1 7.83 0.01 . . . . . . 15 MET HN . 26885 1 56 . 1 1 14 14 MET C C 13 175.5 0.1 . . . . . . 15 MET C . 26885 1 57 . 1 1 14 14 MET CA C 13 55.4 0.1 . . . . . . 15 MET CA . 26885 1 58 . 1 1 14 14 MET CB C 13 33.0 0.1 . . . . . . 15 MET CB . 26885 1 59 . 1 1 14 14 MET N N 15 116.4 0.1 . . . . . . 15 MET N . 26885 1 60 . 1 1 15 15 GLY H H 1 7.62 0.01 . . . . . . 16 GLY HN . 26885 1 61 . 1 1 15 15 GLY C C 13 175.0 0.1 . . . . . . 16 GLY C . 26885 1 62 . 1 1 15 15 GLY CA C 13 44.5 0.1 . . . . . . 16 GLY CA . 26885 1 63 . 1 1 15 15 GLY N N 15 103.9 0.1 . . . . . . 16 GLY N . 26885 1 64 . 1 1 16 16 GLY H H 1 8.45 0.01 . . . . . . 17 GLY HN . 26885 1 65 . 1 1 16 16 GLY C C 13 173.3 0.1 . . . . . . 17 GLY C . 26885 1 66 . 1 1 16 16 GLY CA C 13 43.6 0.1 . . . . . . 17 GLY CA . 26885 1 67 . 1 1 16 16 GLY N N 15 111.0 0.1 . . . . . . 17 GLY N . 26885 1 68 . 1 1 17 17 GLU H H 1 8.87 0.01 . . . . . . 18 GLU HN . 26885 1 69 . 1 1 17 17 GLU C C 13 177.6 0.1 . . . . . . 18 GLU C . 26885 1 70 . 1 1 17 17 GLU CA C 13 60.9 0.1 . . . . . . 18 GLU CA . 26885 1 71 . 1 1 17 17 GLU CB C 13 29.8 0.1 . . . . . . 18 GLU CB . 26885 1 72 . 1 1 17 17 GLU N N 15 120.1 0.1 . . . . . . 18 GLU N . 26885 1 73 . 1 1 18 18 ALA H H 1 8.52 0.01 . . . . . . 19 ALA HN . 26885 1 74 . 1 1 18 18 ALA C C 13 180.4 0.1 . . . . . . 19 ALA C . 26885 1 75 . 1 1 18 18 ALA CA C 13 55.1 0.1 . . . . . . 19 ALA CA . 26885 1 76 . 1 1 18 18 ALA CB C 13 17.7 0.1 . . . . . . 19 ALA CB . 26885 1 77 . 1 1 18 18 ALA N N 15 119.6 0.1 . . . . . . 19 ALA N . 26885 1 78 . 1 1 19 19 ALA H H 1 7.36 0.01 . . . . . . 20 ALA HN . 26885 1 79 . 1 1 19 19 ALA C C 13 180.8 0.1 . . . . . . 20 ALA C . 26885 1 80 . 1 1 19 19 ALA CA C 13 54.6 0.1 . . . . . . 20 ALA CA . 26885 1 81 . 1 1 19 19 ALA CB C 13 18.3 0.1 . . . . . . 20 ALA CB . 26885 1 82 . 1 1 19 19 ALA N N 15 121.7 0.1 . . . . . . 20 ALA N . 26885 1 83 . 1 1 20 20 VAL H H 1 7.71 0.01 . . . . . . 21 VAL HN . 26885 1 84 . 1 1 20 20 VAL C C 13 177.0 0.1 . . . . . . 21 VAL C . 26885 1 85 . 1 1 20 20 VAL CA C 13 66.7 0.1 . . . . . . 21 VAL CA . 26885 1 86 . 1 1 20 20 VAL CB C 13 31.0 0.1 . . . . . . 21 VAL CB . 26885 1 87 . 1 1 20 20 VAL N N 15 120.0 0.1 . . . . . . 21 VAL N . 26885 1 88 . 1 1 21 21 GLU H H 1 8.63 0.01 . . . . . . 22 GLU HN . 26885 1 89 . 1 1 21 21 GLU C C 13 179.1 0.1 . . . . . . 22 GLU C . 26885 1 90 . 1 1 21 21 GLU CA C 13 60.3 0.1 . . . . . . 22 GLU CA . 26885 1 91 . 1 1 21 21 GLU CB C 13 29.7 0.1 . . . . . . 22 GLU CB . 26885 1 92 . 1 1 21 21 GLU N N 15 120.7 0.1 . . . . . . 22 GLU N . 26885 1 93 . 1 1 22 22 LYS H H 1 7.69 0.01 . . . . . . 23 LYS HN . 26885 1 94 . 1 1 22 22 LYS C C 13 178.1 0.1 . . . . . . 23 LYS C . 26885 1 95 . 1 1 22 22 LYS CA C 13 58.8 0.1 . . . . . . 23 LYS CA . 26885 1 96 . 1 1 22 22 LYS CB C 13 32.0 0.1 . . . . . . 23 LYS CB . 26885 1 97 . 1 1 22 22 LYS N N 15 118.3 0.1 . . . . . . 23 LYS N . 26885 1 98 . 1 1 23 23 ALA H H 1 7.82 0.01 . . . . . . 24 ALA HN . 26885 1 99 . 1 1 23 23 ALA C C 13 179.6 0.1 . . . . . . 24 ALA C . 26885 1 100 . 1 1 23 23 ALA CA C 13 55.4 0.1 . . . . . . 24 ALA CA . 26885 1 101 . 1 1 23 23 ALA CB C 13 17.3 0.1 . . . . . . 24 ALA CB . 26885 1 102 . 1 1 23 23 ALA N N 15 120.6 0.1 . . . . . . 24 ALA N . 26885 1 103 . 1 1 24 24 VAL H H 1 8.69 0.01 . . . . . . 25 VAL HN . 26885 1 104 . 1 1 24 24 VAL C C 13 177.4 0.1 . . . . . . 25 VAL C . 26885 1 105 . 1 1 24 24 VAL CA C 13 67.8 0.1 . . . . . . 25 VAL CA . 26885 1 106 . 1 1 24 24 VAL CB C 13 31.6 0.1 . . . . . . 25 VAL CB . 26885 1 107 . 1 1 24 24 VAL N N 15 116.4 0.1 . . . . . . 25 VAL N . 26885 1 108 . 1 1 25 25 ASP H H 1 8.69 0.01 . . . . . . 26 ASP HN . 26885 1 109 . 1 1 25 25 ASP C C 13 179.0 0.1 . . . . . . 26 ASP C . 26885 1 110 . 1 1 25 25 ASP CA C 13 58.7 0.1 . . . . . . 26 ASP CA . 26885 1 111 . 1 1 25 25 ASP CB C 13 41.7 0.1 . . . . . . 26 ASP CB . 26885 1 112 . 1 1 25 25 ASP N N 15 123.4 0.1 . . . . . . 26 ASP N . 26885 1 113 . 1 1 26 26 VAL H H 1 8.34 0.01 . . . . . . 27 VAL HN . 26885 1 114 . 1 1 26 26 VAL C C 13 179.1 0.1 . . . . . . 27 VAL C . 26885 1 115 . 1 1 26 26 VAL CA C 13 66.7 0.1 . . . . . . 27 VAL CA . 26885 1 116 . 1 1 26 26 VAL CB C 13 32.2 0.1 . . . . . . 27 VAL CB . 26885 1 117 . 1 1 26 26 VAL N N 15 120.1 0.1 . . . . . . 27 VAL N . 26885 1 118 . 1 1 27 27 PHE H H 1 8.72 0.01 . . . . . . 28 PHE HN . 26885 1 119 . 1 1 27 27 PHE C C 13 176.4 0.1 . . . . . . 28 PHE C . 26885 1 120 . 1 1 27 27 PHE CA C 13 59.3 0.1 . . . . . . 28 PHE CA . 26885 1 121 . 1 1 27 27 PHE CB C 13 39.9 0.1 . . . . . . 28 PHE CB . 26885 1 122 . 1 1 27 27 PHE N N 15 121.9 0.1 . . . . . . 28 PHE N . 26885 1 123 . 1 1 28 28 TYR H H 1 10.01 0.01 . . . . . . 29 TYR HN . 26885 1 124 . 1 1 28 28 TYR C C 13 177.4 0.1 . . . . . . 29 TYR C . 26885 1 125 . 1 1 28 28 TYR CA C 13 63.0 0.1 . . . . . . 29 TYR CA . 26885 1 126 . 1 1 28 28 TYR CB C 13 40.2 0.1 . . . . . . 29 TYR CB . 26885 1 127 . 1 1 28 28 TYR N N 15 122.6 0.1 . . . . . . 29 TYR N . 26885 1 128 . 1 1 29 29 GLU H H 1 8.30 0.01 . . . . . . 30 GLU HN . 26885 1 129 . 1 1 29 29 GLU C C 13 179.6 0.1 . . . . . . 30 GLU C . 26885 1 130 . 1 1 29 29 GLU CA C 13 59.3 0.1 . . . . . . 30 GLU CA . 26885 1 131 . 1 1 29 29 GLU CB C 13 29.6 0.1 . . . . . . 30 GLU CB . 26885 1 132 . 1 1 29 29 GLU N N 15 116.0 0.1 . . . . . . 30 GLU N . 26885 1 133 . 1 1 30 30 ARG H H 1 7.90 0.01 . . . . . . 31 ARG HN . 26885 1 134 . 1 1 30 30 ARG C C 13 179.4 0.1 . . . . . . 31 ARG C . 26885 1 135 . 1 1 30 30 ARG CA C 13 59.3 0.1 . . . . . . 31 ARG CA . 26885 1 136 . 1 1 30 30 ARG CB C 13 30.5 0.1 . . . . . . 31 ARG CB . 26885 1 137 . 1 1 30 30 ARG N N 15 117.7 0.1 . . . . . . 31 ARG N . 26885 1 138 . 1 1 31 31 ILE H H 1 7.93 0.01 . . . . . . 32 ILE HN . 26885 1 139 . 1 1 31 31 ILE C C 13 177.0 0.1 . . . . . . 32 ILE C . 26885 1 140 . 1 1 31 31 ILE CA C 13 65.5 0.1 . . . . . . 32 ILE CA . 26885 1 141 . 1 1 31 31 ILE CB C 13 38.1 0.1 . . . . . . 32 ILE CB . 26885 1 142 . 1 1 31 31 ILE N N 15 114.7 0.1 . . . . . . 32 ILE N . 26885 1 143 . 1 1 32 32 VAL H H 1 7.49 0.01 . . . . . . 33 VAL HN . 26885 1 144 . 1 1 32 32 VAL C C 13 176.8 0.1 . . . . . . 33 VAL C . 26885 1 145 . 1 1 32 32 VAL CA C 13 64.6 0.1 . . . . . . 33 VAL CA . 26885 1 146 . 1 1 32 32 VAL CB C 13 31.3 0.1 . . . . . . 33 VAL CB . 26885 1 147 . 1 1 32 32 VAL N N 15 113.5 0.1 . . . . . . 33 VAL N . 26885 1 148 . 1 1 33 33 ALA H H 1 7.10 0.01 . . . . . . 34 ALA HN . 26885 1 149 . 1 1 33 33 ALA C C 13 178.0 0.1 . . . . . . 34 ALA C . 26885 1 150 . 1 1 33 33 ALA CA C 13 51.8 0.1 . . . . . . 34 ALA CA . 26885 1 151 . 1 1 33 33 ALA CB C 13 19.6 0.1 . . . . . . 34 ALA CB . 26885 1 152 . 1 1 33 33 ALA N N 15 118.6 0.1 . . . . . . 34 ALA N . 26885 1 153 . 1 1 34 34 ASP H H 1 7.29 0.01 . . . . . . 35 ASP HN . 26885 1 154 . 1 1 34 34 ASP C C 13 176.0 0.1 . . . . . . 35 ASP C . 26885 1 155 . 1 1 34 34 ASP CA C 13 52.0 0.1 . . . . . . 35 ASP CA . 26885 1 156 . 1 1 34 34 ASP CB C 13 42.4 0.1 . . . . . . 35 ASP CB . 26885 1 157 . 1 1 34 34 ASP N N 15 123.6 0.1 . . . . . . 35 ASP N . 26885 1 158 . 1 1 35 35 PRO C C 13 178.9 0.1 . . . . . . 36 PRO C . 26885 1 159 . 1 1 35 35 PRO CA C 13 65.0 0.1 . . . . . . 36 PRO CA . 26885 1 160 . 1 1 35 35 PRO CB C 13 32.5 0.1 . . . . . . 36 PRO CB . 26885 1 161 . 1 1 36 36 GLN H H 1 8.98 0.01 . . . . . . 37 GLN HN . 26885 1 162 . 1 1 36 36 GLN C C 13 176.4 0.1 . . . . . . 37 GLN C . 26885 1 163 . 1 1 36 36 GLN CA C 13 57.9 0.1 . . . . . . 37 GLN CA . 26885 1 164 . 1 1 36 36 GLN CB C 13 30.7 0.1 . . . . . . 37 GLN CB . 26885 1 165 . 1 1 36 36 GLN N N 15 113.9 0.1 . . . . . . 37 GLN N . 26885 1 166 . 1 1 37 37 LEU H H 1 7.86 0.01 . . . . . . 38 LEU HN . 26885 1 167 . 1 1 37 37 LEU C C 13 177.2 0.1 . . . . . . 38 LEU C . 26885 1 168 . 1 1 37 37 LEU CA C 13 54.2 0.1 . . . . . . 38 LEU CA . 26885 1 169 . 1 1 37 37 LEU CB C 13 44.3 0.1 . . . . . . 38 LEU CB . 26885 1 170 . 1 1 37 37 LEU N N 15 116.9 0.1 . . . . . . 38 LEU N . 26885 1 171 . 1 1 38 38 ALA H H 1 8.88 0.01 . . . . . . 39 ALA HN . 26885 1 172 . 1 1 38 38 ALA C C 13 177.0 0.1 . . . . . . 39 ALA C . 26885 1 173 . 1 1 38 38 ALA CA C 13 57.1 0.1 . . . . . . 39 ALA CA . 26885 1 174 . 1 1 38 38 ALA CB C 13 16.9 0.1 . . . . . . 39 ALA CB . 26885 1 175 . 1 1 38 38 ALA N N 15 122.8 0.1 . . . . . . 39 ALA N . 26885 1 176 . 1 1 39 39 PRO C C 13 179.0 0.1 . . . . . . 40 PRO C . 26885 1 177 . 1 1 39 39 PRO CA C 13 66.0 0.1 . . . . . . 40 PRO CA . 26885 1 178 . 1 1 39 39 PRO CB C 13 31.0 0.1 . . . . . . 40 PRO CB . 26885 1 179 . 1 1 40 40 PHE H H 1 7.49 0.01 . . . . . . 41 PHE HN . 26885 1 180 . 1 1 40 40 PHE C C 13 175.1 0.1 . . . . . . 41 PHE C . 26885 1 181 . 1 1 40 40 PHE CA C 13 59.1 0.1 . . . . . . 41 PHE CA . 26885 1 182 . 1 1 40 40 PHE CB C 13 37.8 0.1 . . . . . . 41 PHE CB . 26885 1 183 . 1 1 40 40 PHE N N 15 111.7 0.1 . . . . . . 41 PHE N . 26885 1 184 . 1 1 41 41 PHE H H 1 7.66 0.01 . . . . . . 42 PHE HN . 26885 1 185 . 1 1 41 41 PHE C C 13 175.8 0.1 . . . . . . 42 PHE C . 26885 1 186 . 1 1 41 41 PHE CA C 13 58.2 0.1 . . . . . . 42 PHE CA . 26885 1 187 . 1 1 41 41 PHE CB C 13 39.9 0.1 . . . . . . 42 PHE CB . 26885 1 188 . 1 1 41 41 PHE N N 15 113.9 0.1 . . . . . . 42 PHE N . 26885 1 189 . 1 1 42 42 ALA H H 1 6.86 0.01 . . . . . . 43 ALA HN . 26885 1 190 . 1 1 42 42 ALA C C 13 177.6 0.1 . . . . . . 43 ALA C . 26885 1 191 . 1 1 42 42 ALA CA C 13 54.9 0.1 . . . . . . 43 ALA CA . 26885 1 192 . 1 1 42 42 ALA CB C 13 18.7 0.1 . . . . . . 43 ALA CB . 26885 1 193 . 1 1 42 42 ALA N N 15 122.9 0.1 . . . . . . 43 ALA N . 26885 1 194 . 1 1 43 43 ASN H H 1 8.16 0.01 . . . . . . 44 ASN HN . 26885 1 195 . 1 1 43 43 ASN C C 13 174.2 0.1 . . . . . . 44 ASN C . 26885 1 196 . 1 1 43 43 ASN CA C 13 52.2 0.1 . . . . . . 44 ASN CA . 26885 1 197 . 1 1 43 43 ASN CB C 13 38.3 0.1 . . . . . . 44 ASN CB . 26885 1 198 . 1 1 43 43 ASN N N 15 113.0 0.1 . . . . . . 44 ASN N . 26885 1 199 . 1 1 44 44 VAL H H 1 6.90 0.01 . . . . . . 45 VAL HN . 26885 1 200 . 1 1 44 44 VAL C C 13 174.9 0.1 . . . . . . 45 VAL C . 26885 1 201 . 1 1 44 44 VAL CA C 13 62.8 0.1 . . . . . . 45 VAL CA . 26885 1 202 . 1 1 44 44 VAL CB C 13 30.9 0.1 . . . . . . 45 VAL CB . 26885 1 203 . 1 1 44 44 VAL N N 15 120.9 0.1 . . . . . . 45 VAL N . 26885 1 204 . 1 1 45 45 ASP H H 1 7.66 0.01 . . . . . . 46 ASP HN . 26885 1 205 . 1 1 45 45 ASP C C 13 175.6 0.1 . . . . . . 46 ASP C . 26885 1 206 . 1 1 45 45 ASP CA C 13 53.1 0.1 . . . . . . 46 ASP CA . 26885 1 207 . 1 1 45 45 ASP CB C 13 41.6 0.1 . . . . . . 46 ASP CB . 26885 1 208 . 1 1 45 45 ASP N N 15 128.6 0.1 . . . . . . 46 ASP N . 26885 1 209 . 1 1 46 46 MET H H 1 8.39 0.01 . . . . . . 47 MET HN . 26885 1 210 . 1 1 46 46 MET C C 13 178.6 0.1 . . . . . . 47 MET C . 26885 1 211 . 1 1 46 46 MET CA C 13 58.0 0.1 . . . . . . 47 MET CA . 26885 1 212 . 1 1 46 46 MET CB C 13 31.8 0.1 . . . . . . 47 MET CB . 26885 1 213 . 1 1 46 46 MET N N 15 118.4 0.1 . . . . . . 47 MET N . 26885 1 214 . 1 1 47 47 LYS H H 1 7.90 0.01 . . . . . . 48 LYS HN . 26885 1 215 . 1 1 47 47 LYS C C 13 179.0 0.1 . . . . . . 48 LYS C . 26885 1 216 . 1 1 47 47 LYS CA C 13 59.4 0.1 . . . . . . 48 LYS CA . 26885 1 217 . 1 1 47 47 LYS CB C 13 31.4 0.1 . . . . . . 48 LYS CB . 26885 1 218 . 1 1 47 47 LYS N N 15 119.9 0.1 . . . . . . 48 LYS N . 26885 1 219 . 1 1 48 48 LYS H H 1 7.53 0.01 . . . . . . 49 LYS HN . 26885 1 220 . 1 1 48 48 LYS C C 13 177.2 0.1 . . . . . . 49 LYS C . 26885 1 221 . 1 1 48 48 LYS CA C 13 59.0 0.1 . . . . . . 49 LYS CA . 26885 1 222 . 1 1 48 48 LYS CB C 13 31.2 0.1 . . . . . . 49 LYS CB . 26885 1 223 . 1 1 48 48 LYS N N 15 121.5 0.1 . . . . . . 49 LYS N . 26885 1 224 . 1 1 49 49 GLN H H 1 8.04 0.01 . . . . . . 50 GLN HN . 26885 1 225 . 1 1 49 49 GLN C C 13 177.7 0.1 . . . . . . 50 GLN C . 26885 1 226 . 1 1 49 49 GLN CA C 13 59.6 0.1 . . . . . . 50 GLN CA . 26885 1 227 . 1 1 49 49 GLN CB C 13 28.2 0.1 . . . . . . 50 GLN CB . 26885 1 228 . 1 1 49 49 GLN N N 15 118.8 0.1 . . . . . . 50 GLN N . 26885 1 229 . 1 1 50 50 ARG H H 1 7.62 0.01 . . . . . . 51 ARG HN . 26885 1 230 . 1 1 50 50 ARG C C 13 178.7 0.1 . . . . . . 51 ARG C . 26885 1 231 . 1 1 50 50 ARG CA C 13 58.6 0.1 . . . . . . 51 ARG CA . 26885 1 232 . 1 1 50 50 ARG CB C 13 28.9 0.1 . . . . . . 51 ARG CB . 26885 1 233 . 1 1 50 50 ARG N N 15 118.1 0.1 . . . . . . 51 ARG N . 26885 1 234 . 1 1 51 51 ARG H H 1 7.33 0.01 . . . . . . 52 ARG HN . 26885 1 235 . 1 1 51 51 ARG C C 13 179.8 0.1 . . . . . . 52 ARG C . 26885 1 236 . 1 1 51 51 ARG CA C 13 59.8 0.1 . . . . . . 52 ARG CA . 26885 1 237 . 1 1 51 51 ARG CB C 13 30.3 0.1 . . . . . . 52 ARG CB . 26885 1 238 . 1 1 51 51 ARG N N 15 117.2 0.1 . . . . . . 52 ARG N . 26885 1 239 . 1 1 52 52 LYS H H 1 8.01 0.01 . . . . . . 53 LYS HN . 26885 1 240 . 1 1 52 52 LYS C C 13 178.7 0.1 . . . . . . 53 LYS C . 26885 1 241 . 1 1 52 52 LYS CA C 13 60.9 0.1 . . . . . . 53 LYS CA . 26885 1 242 . 1 1 52 52 LYS CB C 13 31.8 0.1 . . . . . . 53 LYS CB . 26885 1 243 . 1 1 52 52 LYS N N 15 121.1 0.1 . . . . . . 53 LYS N . 26885 1 244 . 1 1 53 53 GLN H H 1 9.11 0.01 . . . . . . 54 GLN HN . 26885 1 245 . 1 1 53 53 GLN C C 13 179.1 0.1 . . . . . . 54 GLN C . 26885 1 246 . 1 1 53 53 GLN CA C 13 62.3 0.1 . . . . . . 54 GLN CA . 26885 1 247 . 1 1 53 53 GLN CB C 13 28.8 0.1 . . . . . . 54 GLN CB . 26885 1 248 . 1 1 53 53 GLN N N 15 120.9 0.1 . . . . . . 54 GLN N . 26885 1 249 . 1 1 54 54 VAL H H 1 8.60 0.01 . . . . . . 55 VAL HN . 26885 1 250 . 1 1 54 54 VAL C C 13 179.3 0.1 . . . . . . 55 VAL C . 26885 1 251 . 1 1 54 54 VAL CA C 13 66.8 0.1 . . . . . . 55 VAL CA . 26885 1 252 . 1 1 54 54 VAL CB C 13 32.2 0.1 . . . . . . 55 VAL CB . 26885 1 253 . 1 1 54 54 VAL N N 15 120.4 0.1 . . . . . . 55 VAL N . 26885 1 254 . 1 1 55 55 ALA H H 1 8.46 0.01 . . . . . . 56 ALA HN . 26885 1 255 . 1 1 55 55 ALA C C 13 179.7 0.1 . . . . . . 56 ALA C . 26885 1 256 . 1 1 55 55 ALA CA C 13 55.3 0.1 . . . . . . 56 ALA CA . 26885 1 257 . 1 1 55 55 ALA CB C 13 20.2 0.1 . . . . . . 56 ALA CB . 26885 1 258 . 1 1 55 55 ALA N N 15 124.3 0.1 . . . . . . 56 ALA N . 26885 1 259 . 1 1 56 56 PHE H H 1 9.65 0.01 . . . . . . 57 PHE HN . 26885 1 260 . 1 1 56 56 PHE C C 13 178.0 0.1 . . . . . . 57 PHE C . 26885 1 261 . 1 1 56 56 PHE CA C 13 62.7 0.1 . . . . . . 57 PHE CA . 26885 1 262 . 1 1 56 56 PHE CB C 13 41.5 0.1 . . . . . . 57 PHE CB . 26885 1 263 . 1 1 56 56 PHE N N 15 117.2 0.1 . . . . . . 57 PHE N . 26885 1 264 . 1 1 57 57 MET H H 1 9.19 0.01 . . . . . . 58 MET HN . 26885 1 265 . 1 1 57 57 MET C C 13 177.8 0.1 . . . . . . 58 MET C . 26885 1 266 . 1 1 57 57 MET CA C 13 60.7 0.1 . . . . . . 58 MET CA . 26885 1 267 . 1 1 57 57 MET CB C 13 34.2 0.1 . . . . . . 58 MET CB . 26885 1 268 . 1 1 57 57 MET N N 15 117.2 0.1 . . . . . . 58 MET N . 26885 1 269 . 1 1 58 58 THR H H 1 8.90 0.01 . . . . . . 59 THR HN . 26885 1 270 . 1 1 58 58 THR C C 13 177.6 0.1 . . . . . . 59 THR C . 26885 1 271 . 1 1 58 58 THR CA C 13 65.2 0.1 . . . . . . 59 THR CA . 26885 1 272 . 1 1 58 58 THR CB C 13 69.8 0.1 . . . . . . 59 THR CB . 26885 1 273 . 1 1 58 58 THR N N 15 109.2 0.1 . . . . . . 59 THR N . 26885 1 274 . 1 1 59 59 TYR H H 1 9.04 0.01 . . . . . . 60 TYR HN . 26885 1 275 . 1 1 59 59 TYR C C 13 175.8 0.1 . . . . . . 60 TYR C . 26885 1 276 . 1 1 59 59 TYR CA C 13 62.7 0.1 . . . . . . 60 TYR CA . 26885 1 277 . 1 1 59 59 TYR CB C 13 38.8 0.1 . . . . . . 60 TYR CB . 26885 1 278 . 1 1 59 59 TYR N N 15 123.1 0.1 . . . . . . 60 TYR N . 26885 1 279 . 1 1 60 60 VAL H H 1 7.73 0.01 . . . . . . 61 VAL HN . 26885 1 280 . 1 1 60 60 VAL C C 13 175.7 0.1 . . . . . . 61 VAL C . 26885 1 281 . 1 1 60 60 VAL CA C 13 65.0 0.1 . . . . . . 61 VAL CA . 26885 1 282 . 1 1 60 60 VAL CB C 13 31.6 0.1 . . . . . . 61 VAL CB . 26885 1 283 . 1 1 60 60 VAL N N 15 112.2 0.1 . . . . . . 61 VAL N . 26885 1 284 . 1 1 61 61 PHE H H 1 7.47 0.01 . . . . . . 62 PHE HN . 26885 1 285 . 1 1 61 61 PHE C C 13 176.6 0.1 . . . . . . 62 PHE C . 26885 1 286 . 1 1 61 61 PHE CA C 13 57.6 0.1 . . . . . . 62 PHE CA . 26885 1 287 . 1 1 61 61 PHE CB C 13 40.0 0.1 . . . . . . 62 PHE CB . 26885 1 288 . 1 1 61 61 PHE N N 15 109.6 0.1 . . . . . . 62 PHE N . 26885 1 289 . 1 1 62 62 GLY H H 1 7.53 0.01 . . . . . . 63 GLY HN . 26885 1 290 . 1 1 62 62 GLY C C 13 174.3 0.1 . . . . . . 63 GLY C . 26885 1 291 . 1 1 62 62 GLY CA C 13 46.6 0.1 . . . . . . 63 GLY CA . 26885 1 292 . 1 1 62 62 GLY N N 15 105.9 0.1 . . . . . . 63 GLY N . 26885 1 293 . 1 1 63 63 GLY H H 1 8.25 0.01 . . . . . . 64 GLY HN . 26885 1 294 . 1 1 63 63 GLY C C 13 174.2 0.1 . . . . . . 64 GLY C . 26885 1 295 . 1 1 63 63 GLY CA C 13 43.2 0.1 . . . . . . 64 GLY CA . 26885 1 296 . 1 1 63 63 GLY N N 15 107.4 0.1 . . . . . . 64 GLY N . 26885 1 297 . 1 1 64 64 SER H H 1 9.29 0.01 . . . . . . 65 SER HN . 26885 1 298 . 1 1 64 64 SER CA C 13 60.6 0.1 . . . . . . 65 SER CA . 26885 1 299 . 1 1 64 64 SER CB C 13 62.8 0.1 . . . . . . 65 SER CB . 26885 1 300 . 1 1 64 64 SER N N 15 117.5 0.1 . . . . . . 65 SER N . 26885 1 301 . 1 1 65 65 GLY CA C 13 45.6 0.1 . . . . . . 66 GLY CA . 26885 1 302 . 1 1 66 66 ALA H H 1 7.46 0.01 . . . . . . 67 ALA HN . 26885 1 303 . 1 1 66 66 ALA C C 13 177.4 0.1 . . . . . . 67 ALA C . 26885 1 304 . 1 1 66 66 ALA CA C 13 52.4 0.1 . . . . . . 67 ALA CA . 26885 1 305 . 1 1 66 66 ALA CB C 13 19.9 0.1 . . . . . . 67 ALA CB . 26885 1 306 . 1 1 66 66 ALA N N 15 121.3 0.1 . . . . . . 67 ALA N . 26885 1 307 . 1 1 67 67 TYR H H 1 7.91 0.01 . . . . . . 68 TYR HN . 26885 1 308 . 1 1 67 67 TYR C C 13 175.2 0.1 . . . . . . 68 TYR C . 26885 1 309 . 1 1 67 67 TYR CA C 13 59.3 0.1 . . . . . . 68 TYR CA . 26885 1 310 . 1 1 67 67 TYR CB C 13 38.4 0.1 . . . . . . 68 TYR CB . 26885 1 311 . 1 1 67 67 TYR N N 15 118.1 0.1 . . . . . . 68 TYR N . 26885 1 312 . 1 1 68 68 GLU H H 1 8.28 0.01 . . . . . . 69 GLU HN . 26885 1 313 . 1 1 68 68 GLU C C 13 174.7 0.1 . . . . . . 69 GLU C . 26885 1 314 . 1 1 68 68 GLU CA C 13 54.6 0.1 . . . . . . 69 GLU CA . 26885 1 315 . 1 1 68 68 GLU CB C 13 30.7 0.1 . . . . . . 69 GLU CB . 26885 1 316 . 1 1 68 68 GLU N N 15 129.8 0.1 . . . . . . 69 GLU N . 26885 1 317 . 1 1 69 69 GLY H H 1 6.21 0.01 . . . . . . 70 GLY HN . 26885 1 318 . 1 1 69 69 GLY C C 13 172.1 0.1 . . . . . . 70 GLY C . 26885 1 319 . 1 1 69 69 GLY CA C 13 44.6 0.1 . . . . . . 70 GLY CA . 26885 1 320 . 1 1 69 69 GLY N N 15 107.9 0.1 . . . . . . 70 GLY N . 26885 1 321 . 1 1 70 70 ARG H H 1 7.95 0.01 . . . . . . 71 ARG HN . 26885 1 322 . 1 1 70 70 ARG C C 13 176.6 0.1 . . . . . . 71 ARG C . 26885 1 323 . 1 1 70 70 ARG CA C 13 56.6 0.1 . . . . . . 71 ARG CA . 26885 1 324 . 1 1 70 70 ARG CB C 13 32.0 0.1 . . . . . . 71 ARG CB . 26885 1 325 . 1 1 70 70 ARG N N 15 118.1 0.1 . . . . . . 71 ARG N . 26885 1 326 . 1 1 71 71 ASP H H 1 8.86 0.01 . . . . . . 72 ASP HN . 26885 1 327 . 1 1 71 71 ASP C C 13 179.8 0.1 . . . . . . 72 ASP C . 26885 1 328 . 1 1 71 71 ASP CA C 13 55.9 0.1 . . . . . . 72 ASP CA . 26885 1 329 . 1 1 71 71 ASP CB C 13 43.8 0.1 . . . . . . 72 ASP CB . 26885 1 330 . 1 1 71 71 ASP N N 15 122.2 0.1 . . . . . . 72 ASP N . 26885 1 331 . 1 1 72 72 LEU H H 1 10.17 0.01 . . . . . . 73 LEU HN . 26885 1 332 . 1 1 72 72 LEU C C 13 181.1 0.1 . . . . . . 73 LEU C . 26885 1 333 . 1 1 72 72 LEU CA C 13 60.3 0.1 . . . . . . 73 LEU CA . 26885 1 334 . 1 1 72 72 LEU CB C 13 42.3 0.1 . . . . . . 73 LEU CB . 26885 1 335 . 1 1 72 72 LEU N N 15 129.4 0.1 . . . . . . 73 LEU N . 26885 1 336 . 1 1 73 73 GLY H H 1 9.67 0.01 . . . . . . 74 GLY HN . 26885 1 337 . 1 1 73 73 GLY C C 13 178.9 0.1 . . . . . . 74 GLY C . 26885 1 338 . 1 1 73 73 GLY CA C 13 48.9 0.1 . . . . . . 74 GLY CA . 26885 1 339 . 1 1 73 73 GLY N N 15 114.3 0.1 . . . . . . 74 GLY N . 26885 1 340 . 1 1 74 74 ALA H H 1 10.21 0.01 . . . . . . 75 ALA HN . 26885 1 341 . 1 1 74 74 ALA C C 13 182.2 0.1 . . . . . . 75 ALA C . 26885 1 342 . 1 1 74 74 ALA CA C 13 56.5 0.1 . . . . . . 75 ALA CA . 26885 1 343 . 1 1 74 74 ALA CB C 13 19.2 0.1 . . . . . . 75 ALA CB . 26885 1 344 . 1 1 74 74 ALA N N 15 128.8 0.1 . . . . . . 75 ALA N . 26885 1 345 . 1 1 75 75 SER H H 1 10.15 0.01 . . . . . . 76 SER HN . 26885 1 346 . 1 1 75 75 SER C C 13 178.2 0.1 . . . . . . 76 SER C . 26885 1 347 . 1 1 75 75 SER CA C 13 63.9 0.1 . . . . . . 76 SER CA . 26885 1 348 . 1 1 75 75 SER CB C 13 66.1 0.1 . . . . . . 76 SER CB . 26885 1 349 . 1 1 75 75 SER N N 15 110.6 0.1 . . . . . . 76 SER N . 26885 1 350 . 1 1 76 76 HIS H H 1 11.37 0.01 . . . . . . 77 HIS HN . 26885 1 351 . 1 1 76 76 HIS C C 13 174.7 0.1 . . . . . . 77 HIS C . 26885 1 352 . 1 1 76 76 HIS CA C 13 81.7 0.1 . . . . . . 77 HIS CA . 26885 1 353 . 1 1 76 76 HIS CB C 13 18.6 0.1 . . . . . . 77 HIS CB . 26885 1 354 . 1 1 76 76 HIS N N 15 119.7 0.1 . . . . . . 77 HIS N . 26885 1 355 . 1 1 77 77 ARG H H 1 9.17 0.01 . . . . . . 78 ARG HN . 26885 1 356 . 1 1 77 77 ARG C C 13 178.6 0.1 . . . . . . 78 ARG C . 26885 1 357 . 1 1 77 77 ARG CA C 13 61.6 0.1 . . . . . . 78 ARG CA . 26885 1 358 . 1 1 77 77 ARG CB C 13 31.1 0.1 . . . . . . 78 ARG CB . 26885 1 359 . 1 1 77 77 ARG N N 15 126.0 0.1 . . . . . . 78 ARG N . 26885 1 360 . 1 1 78 78 ARG H H 1 9.46 0.01 . . . . . . 79 ARG HN . 26885 1 361 . 1 1 78 78 ARG C C 13 179.0 0.1 . . . . . . 79 ARG C . 26885 1 362 . 1 1 78 78 ARG CA C 13 60.5 0.1 . . . . . . 79 ARG CA . 26885 1 363 . 1 1 78 78 ARG CB C 13 29.8 0.1 . . . . . . 79 ARG CB . 26885 1 364 . 1 1 78 78 ARG N N 15 119.8 0.1 . . . . . . 79 ARG N . 26885 1 365 . 1 1 79 79 LEU H H 1 8.34 0.01 . . . . . . 80 LEU HN . 26885 1 366 . 1 1 79 79 LEU C C 13 180.2 0.1 . . . . . . 80 LEU C . 26885 1 367 . 1 1 79 79 LEU CA C 13 57.8 0.1 . . . . . . 80 LEU CA . 26885 1 368 . 1 1 79 79 LEU CB C 13 42.9 0.1 . . . . . . 80 LEU CB . 26885 1 369 . 1 1 79 79 LEU N N 15 118.8 0.1 . . . . . . 80 LEU N . 26885 1 370 . 1 1 80 80 ILE H H 1 8.38 0.01 . . . . . . 81 ILE HN . 26885 1 371 . 1 1 80 80 ILE C C 13 178.6 0.1 . . . . . . 81 ILE C . 26885 1 372 . 1 1 80 80 ILE CA C 13 65.0 0.1 . . . . . . 81 ILE CA . 26885 1 373 . 1 1 80 80 ILE CB C 13 40.5 0.1 . . . . . . 81 ILE CB . 26885 1 374 . 1 1 80 80 ILE N N 15 119.9 0.1 . . . . . . 81 ILE N . 26885 1 375 . 1 1 81 81 ARG H H 1 8.89 0.01 . . . . . . 82 ARG HN . 26885 1 376 . 1 1 81 81 ARG C C 13 178.6 0.1 . . . . . . 82 ARG C . 26885 1 377 . 1 1 81 81 ARG CA C 13 59.3 0.1 . . . . . . 82 ARG CA . 26885 1 378 . 1 1 81 81 ARG CB C 13 31.6 0.1 . . . . . . 82 ARG CB . 26885 1 379 . 1 1 81 81 ARG N N 15 118.2 0.1 . . . . . . 82 ARG N . 26885 1 380 . 1 1 82 82 GLU H H 1 9.04 0.01 . . . . . . 83 GLU HN . 26885 1 381 . 1 1 82 82 GLU C C 13 178.1 0.1 . . . . . . 83 GLU C . 26885 1 382 . 1 1 82 82 GLU CA C 13 57.2 0.1 . . . . . . 83 GLU CA . 26885 1 383 . 1 1 82 82 GLU CB C 13 31.4 0.1 . . . . . . 83 GLU CB . 26885 1 384 . 1 1 82 82 GLU N N 15 113.6 0.1 . . . . . . 83 GLU N . 26885 1 385 . 1 1 83 83 GLN H H 1 7.20 0.01 . . . . . . 84 GLN HN . 26885 1 386 . 1 1 83 83 GLN C C 13 176.2 0.1 . . . . . . 84 GLN C . 26885 1 387 . 1 1 83 83 GLN CA C 13 55.3 0.1 . . . . . . 84 GLN CA . 26885 1 388 . 1 1 83 83 GLN CB C 13 31.2 0.1 . . . . . . 84 GLN CB . 26885 1 389 . 1 1 83 83 GLN N N 15 114.4 0.1 . . . . . . 84 GLN N . 26885 1 390 . 1 1 84 84 GLY H H 1 7.72 0.01 . . . . . . 85 GLY HN . 26885 1 391 . 1 1 84 84 GLY C C 13 174.9 0.1 . . . . . . 85 GLY C . 26885 1 392 . 1 1 84 84 GLY CA C 13 46.8 0.1 . . . . . . 85 GLY CA . 26885 1 393 . 1 1 84 84 GLY N N 15 107.4 0.1 . . . . . . 85 GLY N . 26885 1 394 . 1 1 85 85 MET H H 1 7.92 0.01 . . . . . . 86 MET HN . 26885 1 395 . 1 1 85 85 MET C C 13 176.0 0.1 . . . . . . 86 MET C . 26885 1 396 . 1 1 85 85 MET CA C 13 57.1 0.1 . . . . . . 86 MET CA . 26885 1 397 . 1 1 85 85 MET CB C 13 32.6 0.1 . . . . . . 86 MET CB . 26885 1 398 . 1 1 85 85 MET N N 15 121.4 0.1 . . . . . . 86 MET N . 26885 1 399 . 1 1 86 86 ASN H H 1 11.50 0.01 . . . . . . 87 ASN HN . 26885 1 400 . 1 1 86 86 ASN C C 13 175.9 0.1 . . . . . . 87 ASN C . 26885 1 401 . 1 1 86 86 ASN CA C 13 52.1 0.1 . . . . . . 87 ASN CA . 26885 1 402 . 1 1 86 86 ASN CB C 13 41.2 0.1 . . . . . . 87 ASN CB . 26885 1 403 . 1 1 86 86 ASN N N 15 130.6 0.1 . . . . . . 87 ASN N . 26885 1 404 . 1 1 87 87 HIS H H 1 7.67 0.01 . . . . . . 88 HIS HN . 26885 1 405 . 1 1 87 87 HIS C C 13 177.3 0.1 . . . . . . 88 HIS C . 26885 1 406 . 1 1 87 87 HIS CA C 13 60.1 0.1 . . . . . . 88 HIS CA . 26885 1 407 . 1 1 87 87 HIS CB C 13 30.9 0.1 . . . . . . 88 HIS CB . 26885 1 408 . 1 1 87 87 HIS N N 15 116.3 0.1 . . . . . . 88 HIS N . 26885 1 409 . 1 1 88 88 HIS H H 1 8.13 0.01 . . . . . . 89 HIS HN . 26885 1 410 . 1 1 88 88 HIS C C 13 177.4 0.1 . . . . . . 89 HIS C . 26885 1 411 . 1 1 88 88 HIS CA C 13 59.1 0.1 . . . . . . 89 HIS CA . 26885 1 412 . 1 1 88 88 HIS CB C 13 29.3 0.1 . . . . . . 89 HIS CB . 26885 1 413 . 1 1 88 88 HIS N N 15 119.2 0.1 . . . . . . 89 HIS N . 26885 1 414 . 1 1 89 89 HIS H H 1 7.19 0.01 . . . . . . 90 HIS HN . 26885 1 415 . 1 1 89 89 HIS C C 13 177.6 0.1 . . . . . . 90 HIS C . 26885 1 416 . 1 1 89 89 HIS CA C 13 61.2 0.1 . . . . . . 90 HIS CA . 26885 1 417 . 1 1 89 89 HIS CB C 13 30.9 0.1 . . . . . . 90 HIS CB . 26885 1 418 . 1 1 89 89 HIS N N 15 117.6 0.1 . . . . . . 90 HIS N . 26885 1 419 . 1 1 90 90 PHE H H 1 7.03 0.01 . . . . . . 91 PHE HN . 26885 1 420 . 1 1 90 90 PHE C C 13 175.6 0.1 . . . . . . 91 PHE C . 26885 1 421 . 1 1 90 90 PHE CA C 13 61.0 0.1 . . . . . . 91 PHE CA . 26885 1 422 . 1 1 90 90 PHE CB C 13 38.7 0.1 . . . . . . 91 PHE CB . 26885 1 423 . 1 1 90 90 PHE N N 15 117.6 0.1 . . . . . . 91 PHE N . 26885 1 424 . 1 1 91 91 ASP H H 1 8.18 0.01 . . . . . . 92 ASP HN . 26885 1 425 . 1 1 91 91 ASP C C 13 179.4 0.1 . . . . . . 92 ASP C . 26885 1 426 . 1 1 91 91 ASP CA C 13 57.3 0.1 . . . . . . 92 ASP CA . 26885 1 427 . 1 1 91 91 ASP CB C 13 39.1 0.1 . . . . . . 92 ASP CB . 26885 1 428 . 1 1 91 91 ASP N N 15 121.1 0.1 . . . . . . 92 ASP N . 26885 1 429 . 1 1 92 92 LEU H H 1 7.87 0.01 . . . . . . 93 LEU HN . 26885 1 430 . 1 1 92 92 LEU C C 13 179.0 0.1 . . . . . . 93 LEU C . 26885 1 431 . 1 1 92 92 LEU CA C 13 57.5 0.1 . . . . . . 93 LEU CA . 26885 1 432 . 1 1 92 92 LEU CB C 13 42.7 0.1 . . . . . . 93 LEU CB . 26885 1 433 . 1 1 92 92 LEU N N 15 120.6 0.1 . . . . . . 93 LEU N . 26885 1 434 . 1 1 93 93 VAL H H 1 7.23 0.01 . . . . . . 94 VAL HN . 26885 1 435 . 1 1 93 93 VAL C C 13 177.0 0.1 . . . . . . 94 VAL C . 26885 1 436 . 1 1 93 93 VAL CA C 13 68.0 0.1 . . . . . . 94 VAL CA . 26885 1 437 . 1 1 93 93 VAL CB C 13 31.2 0.1 . . . . . . 94 VAL CB . 26885 1 438 . 1 1 93 93 VAL N N 15 119.6 0.1 . . . . . . 94 VAL N . 26885 1 439 . 1 1 94 94 ALA H H 1 7.75 0.01 . . . . . . 95 ALA HN . 26885 1 440 . 1 1 94 94 ALA C C 13 178.6 0.1 . . . . . . 95 ALA C . 26885 1 441 . 1 1 94 94 ALA CA C 13 55.5 0.1 . . . . . . 95 ALA CA . 26885 1 442 . 1 1 94 94 ALA CB C 13 16.9 0.1 . . . . . . 95 ALA CB . 26885 1 443 . 1 1 94 94 ALA N N 15 121.3 0.1 . . . . . . 95 ALA N . 26885 1 444 . 1 1 95 95 ALA H H 1 7.89 0.01 . . . . . . 96 ALA HN . 26885 1 445 . 1 1 95 95 ALA C C 13 181.1 0.1 . . . . . . 96 ALA C . 26885 1 446 . 1 1 95 95 ALA CA C 13 54.9 0.1 . . . . . . 96 ALA CA . 26885 1 447 . 1 1 95 95 ALA CB C 13 17.7 0.1 . . . . . . 96 ALA CB . 26885 1 448 . 1 1 95 95 ALA N N 15 119.7 0.1 . . . . . . 96 ALA N . 26885 1 449 . 1 1 96 96 HIS H H 1 8.18 0.01 . . . . . . 97 HIS HN . 26885 1 450 . 1 1 96 96 HIS C C 13 180.1 0.1 . . . . . . 97 HIS C . 26885 1 451 . 1 1 96 96 HIS CA C 13 60.1 0.1 . . . . . . 97 HIS CA . 26885 1 452 . 1 1 96 96 HIS CB C 13 31.9 0.1 . . . . . . 97 HIS CB . 26885 1 453 . 1 1 96 96 HIS N N 15 118.2 0.1 . . . . . . 97 HIS N . 26885 1 454 . 1 1 97 97 LEU H H 1 8.23 0.01 . . . . . . 98 LEU HN . 26885 1 455 . 1 1 97 97 LEU C C 13 177.3 0.1 . . . . . . 98 LEU C . 26885 1 456 . 1 1 97 97 LEU CA C 13 58.5 0.1 . . . . . . 98 LEU CA . 26885 1 457 . 1 1 97 97 LEU CB C 13 39.3 0.1 . . . . . . 98 LEU CB . 26885 1 458 . 1 1 97 97 LEU N N 15 125.5 0.1 . . . . . . 98 LEU N . 26885 1 459 . 1 1 98 98 ASP H H 1 8.21 0.01 . . . . . . 99 ASP HN . 26885 1 460 . 1 1 98 98 ASP C C 13 178.2 0.1 . . . . . . 99 ASP C . 26885 1 461 . 1 1 98 98 ASP CA C 13 58.7 0.1 . . . . . . 99 ASP CA . 26885 1 462 . 1 1 98 98 ASP CB C 13 42.1 0.1 . . . . . . 99 ASP CB . 26885 1 463 . 1 1 98 98 ASP N N 15 121.8 0.1 . . . . . . 99 ASP N . 26885 1 464 . 1 1 99 99 SER H H 1 8.53 0.01 . . . . . . 100 SER HN . 26885 1 465 . 1 1 99 99 SER C C 13 177.0 0.1 . . . . . . 100 SER C . 26885 1 466 . 1 1 99 99 SER CA C 13 62.1 0.1 . . . . . . 100 SER CA . 26885 1 467 . 1 1 99 99 SER CB C 13 63.1 0.1 . . . . . . 100 SER CB . 26885 1 468 . 1 1 99 99 SER N N 15 111.8 0.1 . . . . . . 100 SER N . 26885 1 469 . 1 1 100 100 THR H H 1 8.11 0.01 . . . . . . 101 THR HN . 26885 1 470 . 1 1 100 100 THR C C 13 175.9 0.1 . . . . . . 101 THR C . 26885 1 471 . 1 1 100 100 THR CA C 13 68.3 0.1 . . . . . . 101 THR CA . 26885 1 472 . 1 1 100 100 THR CB C 13 69.4 0.1 . . . . . . 101 THR CB . 26885 1 473 . 1 1 100 100 THR N N 15 119.9 0.1 . . . . . . 101 THR N . 26885 1 474 . 1 1 101 101 LEU H H 1 8.53 0.01 . . . . . . 102 LEU HN . 26885 1 475 . 1 1 101 101 LEU C C 13 178.7 0.1 . . . . . . 102 LEU C . 26885 1 476 . 1 1 101 101 LEU CA C 13 58.1 0.1 . . . . . . 102 LEU CA . 26885 1 477 . 1 1 101 101 LEU CB C 13 40.4 0.1 . . . . . . 102 LEU CB . 26885 1 478 . 1 1 101 101 LEU N N 15 119.3 0.1 . . . . . . 102 LEU N . 26885 1 479 . 1 1 102 102 GLN H H 1 8.53 0.01 . . . . . . 103 GLN HN . 26885 1 480 . 1 1 102 102 GLN C C 13 180.4 0.1 . . . . . . 103 GLN C . 26885 1 481 . 1 1 102 102 GLN CA C 13 59.2 0.1 . . . . . . 103 GLN CA . 26885 1 482 . 1 1 102 102 GLN CB C 13 28.9 0.1 . . . . . . 103 GLN CB . 26885 1 483 . 1 1 102 102 GLN N N 15 119.1 0.1 . . . . . . 103 GLN N . 26885 1 484 . 1 1 103 103 GLU H H 1 8.47 0.01 . . . . . . 104 GLU HN . 26885 1 485 . 1 1 103 103 GLU C C 13 178.6 0.1 . . . . . . 104 GLU C . 26885 1 486 . 1 1 103 103 GLU CA C 13 59.2 0.1 . . . . . . 104 GLU CA . 26885 1 487 . 1 1 103 103 GLU CB C 13 29.4 0.1 . . . . . . 104 GLU CB . 26885 1 488 . 1 1 103 103 GLU N N 15 122.1 0.1 . . . . . . 104 GLU N . 26885 1 489 . 1 1 104 104 LEU H H 1 7.89 0.01 . . . . . . 105 LEU HN . 26885 1 490 . 1 1 104 104 LEU C C 13 177.8 0.1 . . . . . . 105 LEU C . 26885 1 491 . 1 1 104 104 LEU CA C 13 55.4 0.1 . . . . . . 105 LEU CA . 26885 1 492 . 1 1 104 104 LEU CB C 13 42.4 0.1 . . . . . . 105 LEU CB . 26885 1 493 . 1 1 104 104 LEU N N 15 117.8 0.1 . . . . . . 105 LEU N . 26885 1 494 . 1 1 105 105 GLY H H 1 7.86 0.01 . . . . . . 106 GLY HN . 26885 1 495 . 1 1 105 105 GLY C C 13 174.9 0.1 . . . . . . 106 GLY C . 26885 1 496 . 1 1 105 105 GLY CA C 13 46.2 0.1 . . . . . . 106 GLY CA . 26885 1 497 . 1 1 105 105 GLY N N 15 107.9 0.1 . . . . . . 106 GLY N . 26885 1 498 . 1 1 106 106 VAL H H 1 7.44 0.01 . . . . . . 107 VAL HN . 26885 1 499 . 1 1 106 106 VAL C C 13 175.3 0.1 . . . . . . 107 VAL C . 26885 1 500 . 1 1 106 106 VAL CA C 13 62.6 0.1 . . . . . . 107 VAL CA . 26885 1 501 . 1 1 106 106 VAL CB C 13 32.0 0.1 . . . . . . 107 VAL CB . 26885 1 502 . 1 1 106 106 VAL N N 15 118.5 0.1 . . . . . . 107 VAL N . 26885 1 503 . 1 1 107 107 ALA H H 1 8.64 0.01 . . . . . . 108 ALA HN . 26885 1 504 . 1 1 107 107 ALA C C 13 178.8 0.1 . . . . . . 108 ALA C . 26885 1 505 . 1 1 107 107 ALA CA C 13 52.6 0.1 . . . . . . 108 ALA CA . 26885 1 506 . 1 1 107 107 ALA CB C 13 19.1 0.1 . . . . . . 108 ALA CB . 26885 1 507 . 1 1 107 107 ALA N N 15 128.5 0.1 . . . . . . 108 ALA N . 26885 1 508 . 1 1 108 108 GLN H H 1 8.89 0.01 . . . . . . 109 GLN HN . 26885 1 509 . 1 1 108 108 GLN C C 13 178.3 0.1 . . . . . . 109 GLN C . 26885 1 510 . 1 1 108 108 GLN CA C 13 59.6 0.1 . . . . . . 109 GLN CA . 26885 1 511 . 1 1 108 108 GLN CB C 13 28.3 0.1 . . . . . . 109 GLN CB . 26885 1 512 . 1 1 108 108 GLN N N 15 122.4 0.1 . . . . . . 109 GLN N . 26885 1 513 . 1 1 109 109 GLU H H 1 9.57 0.01 . . . . . . 110 GLU HN . 26885 1 514 . 1 1 109 109 GLU C C 13 178.6 0.1 . . . . . . 110 GLU C . 26885 1 515 . 1 1 109 109 GLU CA C 13 59.7 0.1 . . . . . . 110 GLU CA . 26885 1 516 . 1 1 109 109 GLU CB C 13 28.3 0.1 . . . . . . 110 GLU CB . 26885 1 517 . 1 1 109 109 GLU N N 15 118.0 0.1 . . . . . . 110 GLU N . 26885 1 518 . 1 1 110 110 LEU H H 1 6.89 0.01 . . . . . . 111 LEU HN . 26885 1 519 . 1 1 110 110 LEU C C 13 178.0 0.1 . . . . . . 111 LEU C . 26885 1 520 . 1 1 110 110 LEU CA C 13 57.2 0.1 . . . . . . 111 LEU CA . 26885 1 521 . 1 1 110 110 LEU CB C 13 41.6 0.1 . . . . . . 111 LEU CB . 26885 1 522 . 1 1 110 110 LEU N N 15 121.4 0.1 . . . . . . 111 LEU N . 26885 1 523 . 1 1 111 111 LYS H H 1 8.26 0.01 . . . . . . 112 LYS HN . 26885 1 524 . 1 1 111 111 LYS C C 13 177.7 0.1 . . . . . . 112 LYS C . 26885 1 525 . 1 1 111 111 LYS CA C 13 60.3 0.1 . . . . . . 112 LYS CA . 26885 1 526 . 1 1 111 111 LYS CB C 13 31.7 0.1 . . . . . . 112 LYS CB . 26885 1 527 . 1 1 111 111 LYS N N 15 120.2 0.1 . . . . . . 112 LYS N . 26885 1 528 . 1 1 112 112 ALA H H 1 8.23 0.01 . . . . . . 113 ALA HN . 26885 1 529 . 1 1 112 112 ALA C C 13 180.8 0.1 . . . . . . 113 ALA C . 26885 1 530 . 1 1 112 112 ALA CA C 13 55.0 0.1 . . . . . . 113 ALA CA . 26885 1 531 . 1 1 112 112 ALA CB C 13 17.7 0.1 . . . . . . 113 ALA CB . 26885 1 532 . 1 1 112 112 ALA N N 15 118.8 0.1 . . . . . . 113 ALA N . 26885 1 533 . 1 1 113 113 GLU H H 1 7.45 0.01 . . . . . . 114 GLU HN . 26885 1 534 . 1 1 113 113 GLU C C 13 178.8 0.1 . . . . . . 114 GLU C . 26885 1 535 . 1 1 113 113 GLU CA C 13 59.7 0.1 . . . . . . 114 GLU CA . 26885 1 536 . 1 1 113 113 GLU CB C 13 29.9 0.1 . . . . . . 114 GLU CB . 26885 1 537 . 1 1 113 113 GLU N N 15 120.0 0.1 . . . . . . 114 GLU N . 26885 1 538 . 1 1 114 114 ALA H H 1 7.96 0.01 . . . . . . 115 ALA HN . 26885 1 539 . 1 1 114 114 ALA C C 13 179.3 0.1 . . . . . . 115 ALA C . 26885 1 540 . 1 1 114 114 ALA CA C 13 55.0 0.1 . . . . . . 115 ALA CA . 26885 1 541 . 1 1 114 114 ALA CB C 13 17.4 0.1 . . . . . . 115 ALA CB . 26885 1 542 . 1 1 114 114 ALA N N 15 121.1 0.1 . . . . . . 115 ALA N . 26885 1 543 . 1 1 115 115 MET H H 1 8.40 0.01 . . . . . . 116 MET HN . 26885 1 544 . 1 1 115 115 MET C C 13 180.2 0.1 . . . . . . 116 MET C . 26885 1 545 . 1 1 115 115 MET CA C 13 55.2 0.1 . . . . . . 116 MET CA . 26885 1 546 . 1 1 115 115 MET CB C 13 28.3 0.1 . . . . . . 116 MET CB . 26885 1 547 . 1 1 115 115 MET N N 15 113.9 0.1 . . . . . . 116 MET N . 26885 1 548 . 1 1 116 116 ALA H H 1 7.89 0.01 . . . . . . 117 ALA HN . 26885 1 549 . 1 1 116 116 ALA C C 13 180.6 0.1 . . . . . . 117 ALA C . 26885 1 550 . 1 1 116 116 ALA CA C 13 54.7 0.1 . . . . . . 117 ALA CA . 26885 1 551 . 1 1 116 116 ALA CB C 13 17.5 0.1 . . . . . . 117 ALA CB . 26885 1 552 . 1 1 116 116 ALA N N 15 125.3 0.1 . . . . . . 117 ALA N . 26885 1 553 . 1 1 117 117 ILE H H 1 7.51 0.01 . . . . . . 118 ILE HN . 26885 1 554 . 1 1 117 117 ILE C C 13 180.7 0.1 . . . . . . 118 ILE C . 26885 1 555 . 1 1 117 117 ILE CA C 13 64.5 0.1 . . . . . . 118 ILE CA . 26885 1 556 . 1 1 117 117 ILE CB C 13 37.0 0.1 . . . . . . 118 ILE CB . 26885 1 557 . 1 1 117 117 ILE N N 15 121.1 0.1 . . . . . . 118 ILE N . 26885 1 558 . 1 1 118 118 VAL H H 1 8.14 0.01 . . . . . . 119 VAL HN . 26885 1 559 . 1 1 118 118 VAL C C 13 176.9 0.1 . . . . . . 119 VAL C . 26885 1 560 . 1 1 118 118 VAL CA C 13 67.4 0.1 . . . . . . 119 VAL CA . 26885 1 561 . 1 1 118 118 VAL CB C 13 30.6 0.1 . . . . . . 119 VAL CB . 26885 1 562 . 1 1 118 118 VAL N N 15 122.6 0.1 . . . . . . 119 VAL N . 26885 1 563 . 1 1 119 119 ALA H H 1 7.59 0.01 . . . . . . 120 ALA HN . 26885 1 564 . 1 1 119 119 ALA C C 13 180.9 0.1 . . . . . . 120 ALA C . 26885 1 565 . 1 1 119 119 ALA CA C 13 55.2 0.1 . . . . . . 120 ALA CA . 26885 1 566 . 1 1 119 119 ALA CB C 13 17.7 0.1 . . . . . . 120 ALA CB . 26885 1 567 . 1 1 119 119 ALA N N 15 120.0 0.1 . . . . . . 120 ALA N . 26885 1 568 . 1 1 120 120 SER H H 1 7.40 0.01 . . . . . . 121 SER HN . 26885 1 569 . 1 1 120 120 SER C C 13 173.8 0.1 . . . . . . 121 SER C . 26885 1 570 . 1 1 120 120 SER CA C 13 60.7 0.1 . . . . . . 121 SER CA . 26885 1 571 . 1 1 120 120 SER CB C 13 63.4 0.1 . . . . . . 121 SER CB . 26885 1 572 . 1 1 120 120 SER N N 15 113.8 0.1 . . . . . . 121 SER N . 26885 1 573 . 1 1 121 121 ALA H H 1 7.31 0.01 . . . . . . 122 ALA HN . 26885 1 574 . 1 1 121 121 ALA C C 13 177.8 0.1 . . . . . . 122 ALA C . 26885 1 575 . 1 1 121 121 ALA CA C 13 52.6 0.1 . . . . . . 122 ALA CA . 26885 1 576 . 1 1 121 121 ALA CB C 13 19.4 0.1 . . . . . . 122 ALA CB . 26885 1 577 . 1 1 121 121 ALA N N 15 121.4 0.1 . . . . . . 122 ALA N . 26885 1 578 . 1 1 122 122 ARG H H 1 6.72 0.01 . . . . . . 123 ARG HN . 26885 1 579 . 1 1 122 122 ARG C C 13 174.0 0.1 . . . . . . 123 ARG C . 26885 1 580 . 1 1 122 122 ARG CA C 13 61.7 0.1 . . . . . . 123 ARG CA . 26885 1 581 . 1 1 122 122 ARG CB C 13 27.8 0.1 . . . . . . 123 ARG CB . 26885 1 582 . 1 1 122 122 ARG N N 15 119.0 0.1 . . . . . . 123 ARG N . 26885 1 583 . 1 1 123 123 PRO C C 13 178.9 0.1 . . . . . . 124 PRO C . 26885 1 584 . 1 1 123 123 PRO CA C 13 64.8 0.1 . . . . . . 124 PRO CA . 26885 1 585 . 1 1 123 123 PRO CB C 13 30.7 0.1 . . . . . . 124 PRO CB . 26885 1 586 . 1 1 124 124 LEU H H 1 6.36 0.01 . . . . . . 125 LEU HN . 26885 1 587 . 1 1 124 124 LEU C C 13 178.8 0.1 . . . . . . 125 LEU C . 26885 1 588 . 1 1 124 124 LEU CA C 13 56.6 0.1 . . . . . . 125 LEU CA . 26885 1 589 . 1 1 124 124 LEU CB C 13 41.4 0.1 . . . . . . 125 LEU CB . 26885 1 590 . 1 1 124 124 LEU N N 15 116.7 0.1 . . . . . . 125 LEU N . 26885 1 591 . 1 1 125 125 ILE H H 1 7.43 0.01 . . . . . . 126 ILE HN . 26885 1 592 . 1 1 125 125 ILE C C 13 176.3 0.1 . . . . . . 126 ILE C . 26885 1 593 . 1 1 125 125 ILE CA C 13 64.8 0.1 . . . . . . 126 ILE CA . 26885 1 594 . 1 1 125 125 ILE CB C 13 38.5 0.1 . . . . . . 126 ILE CB . 26885 1 595 . 1 1 125 125 ILE N N 15 117.5 0.1 . . . . . . 126 ILE N . 26885 1 596 . 1 1 126 126 PHE H H 1 7.82 0.01 . . . . . . 127 PHE HN . 26885 1 597 . 1 1 126 126 PHE C C 13 177.2 0.1 . . . . . . 127 PHE C . 26885 1 598 . 1 1 126 126 PHE CA C 13 59.6 0.1 . . . . . . 127 PHE CA . 26885 1 599 . 1 1 126 126 PHE CB C 13 40.0 0.1 . . . . . . 127 PHE CB . 26885 1 600 . 1 1 126 126 PHE N N 15 112.3 0.1 . . . . . . 127 PHE N . 26885 1 601 . 1 1 127 127 GLY H H 1 7.87 0.01 . . . . . . 128 GLY HN . 26885 1 602 . 1 1 127 127 GLY C C 13 174.3 0.1 . . . . . . 128 GLY C . 26885 1 603 . 1 1 127 127 GLY CA C 13 45.8 0.1 . . . . . . 128 GLY CA . 26885 1 604 . 1 1 127 127 GLY N N 15 109.3 0.1 . . . . . . 128 GLY N . 26885 1 605 . 1 1 128 128 THR H H 1 8.37 0.01 . . . . . . 129 THR HN . 26885 1 606 . 1 1 128 128 THR C C 13 175.5 0.1 . . . . . . 129 THR C . 26885 1 607 . 1 1 128 128 THR CA C 13 61.8 0.1 . . . . . . 129 THR CA . 26885 1 608 . 1 1 128 128 THR CB C 13 69.8 0.1 . . . . . . 129 THR CB . 26885 1 609 . 1 1 128 128 THR N N 15 111.3 0.1 . . . . . . 129 THR N . 26885 1 610 . 1 1 129 129 GLY H H 1 8.56 0.01 . . . . . . 130 GLY HN . 26885 1 611 . 1 1 129 129 GLY C C 13 174.2 0.1 . . . . . . 130 GLY C . 26885 1 612 . 1 1 129 129 GLY CA C 13 45.3 0.1 . . . . . . 130 GLY CA . 26885 1 613 . 1 1 129 129 GLY N N 15 110.9 0.1 . . . . . . 130 GLY N . 26885 1 614 . 1 1 130 130 GLU H H 1 8.40 0.01 . . . . . . 131 GLU HN . 26885 1 615 . 1 1 130 130 GLU C C 13 176.5 0.1 . . . . . . 131 GLU C . 26885 1 616 . 1 1 130 130 GLU CA C 13 56.5 0.1 . . . . . . 131 GLU CA . 26885 1 617 . 1 1 130 130 GLU CB C 13 30.4 0.1 . . . . . . 131 GLU CB . 26885 1 618 . 1 1 130 130 GLU N N 15 121.0 0.1 . . . . . . 131 GLU N . 26885 1 619 . 1 1 131 131 ALA H H 1 8.48 0.01 . . . . . . 132 ALA HN . 26885 1 620 . 1 1 131 131 ALA C C 13 178.3 0.1 . . . . . . 132 ALA C . 26885 1 621 . 1 1 131 131 ALA CA C 13 52.9 0.1 . . . . . . 132 ALA CA . 26885 1 622 . 1 1 131 131 ALA CB C 13 19.0 0.1 . . . . . . 132 ALA CB . 26885 1 623 . 1 1 131 131 ALA N N 15 125.2 0.1 . . . . . . 132 ALA N . 26885 1 624 . 1 1 132 132 GLY H H 1 8.36 0.01 . . . . . . 133 GLY HN . 26885 1 625 . 1 1 132 132 GLY C C 13 173.8 0.1 . . . . . . 133 GLY C . 26885 1 626 . 1 1 132 132 GLY CA C 13 45.2 0.1 . . . . . . 133 GLY CA . 26885 1 627 . 1 1 132 132 GLY N N 15 108.2 0.1 . . . . . . 133 GLY N . 26885 1 628 . 1 1 133 133 ALA H H 1 8.04 0.01 . . . . . . 134 ALA HN . 26885 1 629 . 1 1 133 133 ALA C C 13 177.3 0.1 . . . . . . 134 ALA C . 26885 1 630 . 1 1 133 133 ALA CA C 13 52.3 0.1 . . . . . . 134 ALA CA . 26885 1 631 . 1 1 133 133 ALA CB C 13 19.5 0.1 . . . . . . 134 ALA CB . 26885 1 632 . 1 1 133 133 ALA N N 15 123.6 0.1 . . . . . . 134 ALA N . 26885 1 633 . 1 1 134 134 ALA H H 1 8.31 0.01 . . . . . . 135 ALA HN . 26885 1 634 . 1 1 134 134 ALA C C 13 176.6 0.1 . . . . . . 135 ALA C . 26885 1 635 . 1 1 134 134 ALA CA C 13 52.3 0.1 . . . . . . 135 ALA CA . 26885 1 636 . 1 1 134 134 ALA CB C 13 19.3 0.1 . . . . . . 135 ALA CB . 26885 1 637 . 1 1 134 134 ALA N N 15 123.8 0.1 . . . . . . 135 ALA N . 26885 1 638 . 1 1 135 135 ASN H H 1 7.93 0.01 . . . . . . 136 ASN HN . 26885 1 639 . 1 1 135 135 ASN C C 13 179.5 0.1 . . . . . . 136 ASN C . 26885 1 640 . 1 1 135 135 ASN CA C 13 54.7 0.1 . . . . . . 136 ASN CA . 26885 1 641 . 1 1 135 135 ASN CB C 13 40.5 0.1 . . . . . . 136 ASN CB . 26885 1 642 . 1 1 135 135 ASN N N 15 123.3 0.1 . . . . . . 136 ASN N . 26885 1 stop_ save_