data_16309 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16309 _Entry.Title ; 15N, 13C cL-BABP T91C holo ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-05-21 _Entry.Accession_date 2009-05-21 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Clelia Cogliati . . . 16309 2 Simona Tomaselli . . . 16309 3 Michael Assfalg . . . 16309 4 Massimo Pedo . . . 16309 5 Lucia Zetta . . . 16309 6 Henriette Molinari . . . 16309 7 Laura Ragona . . . 16309 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Council of National Research (CNR)' . 16309 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16309 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 237 16309 '15N chemical shifts' 116 16309 '1H chemical shifts' 115 16309 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 . . 2010-01-21 2009-05-21 update BMRB 'complete entry citation' 16309 1 . . 2009-10-14 2009-05-21 original author 'original release' 16309 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16310 'apo cL-BABP T91C' 16309 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16309 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19754879 _Citation.Full_citation . _Citation.Title 'Disulfide bridge regulates ligand-binding site selectivity in liver bile acid-binding proteins.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full 'The FEBS journal' _Citation.Journal_volume 276 _Citation.Journal_issue 20 _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 6011 _Citation.Page_last 6023 _Citation.Year 2009 _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 Clelia Cogliati . . . 16309 1 2 Simona Tomaselli . . . 16309 1 3 Michael Assfalg . . . 16309 1 4 Massimo Pedo . . . 16309 1 5 Pasquale Ferranti . . . 16309 1 6 Lucia Zetta . . . 16309 1 7 Henriette Molinari . . . 16309 1 8 Laura Ragona . . . 16309 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16309 _Assembly.ID 1 _Assembly.Name 'holo cL-BABP T91C' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 'chain A' 1 $holo_T91C A . yes native no no . . . 16309 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 disulfide single . 1 . 1 CYS 80 80 SG . 1 . 1 CYS 91 91 SG . . . . . . . . . . 16309 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_holo_T91C _Entity.Sf_category entity _Entity.Sf_framecode holo_T91C _Entity.Entry_ID 16309 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name holo_T91C _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 ; AFSGTWQVYAQENYEEFLKA LALPEDLIKMARDIKPIVEI QQKGDDFVVTSKTPRQTVTN SFTLGKEADITTMDGKKLKC TVHLANGKLVCKSEKFSHEQ EVKGNEMVETITFGGVTLIR RSKRV ; _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 125 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15084 . cl-BABP . . . . . 100.00 125 99.20 99.20 1.18e-84 . . . . 16309 1 2 no BMRB 15854 . Gd(III)-chelate . . . . . 100.00 125 99.20 99.20 1.18e-84 . . . . 16309 1 3 no BMRB 16310 . cL-BABP_T91C . . . . . 100.00 125 100.00 100.00 5.72e-86 . . . . 16309 1 4 no BMRB 16458 . cL-BABP . . . . . 100.00 125 99.20 99.20 1.18e-84 . . . . 16309 1 5 no BMRB 17767 . cl_BABP . . . . . 100.00 125 100.00 100.00 5.72e-86 . . . . 16309 1 6 no PDB 1MVG . "Nmr Solution Structure Of Chicken Liver Basic Fatty Acid Binding Protein (Lb-Fabp)" . . . . . 100.00 125 99.20 99.20 1.18e-84 . . . . 16309 1 7 no PDB 1TVQ . "Crystal Structure Of Apo Chicken Liver Basic Fatty Acid Binding Protein (Or Bile Acid Binding Protein)" . . . . . 100.00 125 99.20 99.20 1.18e-84 . . . . 16309 1 8 no PDB 1TW4 . "Crystal Structure Of Chicken Liver Basic Fatty Acid Binding Protein (Bile Acid Binding Protein) Complexed With Cholic Acid" . . . . . 100.00 125 99.20 99.20 1.18e-84 . . . . 16309 1 9 no PDB 1ZRY . "Nmr Structural Analysis Of Apo Chicken Liver Bile Acid Binding Protein" . . . . . 100.00 125 99.20 99.20 1.18e-84 . . . . 16309 1 10 no PDB 2JN3 . "Nmr Structure Of Cl-Babp Complexed To Chenodeoxycholic Acid" . . . . . 100.00 125 99.20 99.20 1.18e-84 . . . . 16309 1 11 no PDB 2K62 . "Nmr Solution Structure Of The Supramolecular Adduct Between A Liver Cytosolic Bile Acid Binding Protein And A Bile Acid-Based G" . . . . . 100.00 125 99.20 99.20 1.18e-84 . . . . 16309 1 12 no PDB 2LFO . "Nmr Structure Of Cl-BabpSS COMPLEXED WITH GLYCOCHENODEOXYCHOLIC AND Glycocholic Acids" . . . . . 100.00 125 100.00 100.00 5.72e-86 . . . . 16309 1 13 no GB AAK58094 . "liver basic fatty acid binding protein [Gallus gallus]" . . . . . 100.00 126 100.00 100.00 5.24e-86 . . . . 16309 1 14 no GB ADE59142 . "liver basic fatty acid binding protein [synthetic construct]" . . . . . 100.00 135 100.00 100.00 6.31e-86 . . . . 16309 1 15 no GB ADE59143 . "liver basic fatty acid binding protein [synthetic construct]" . . . . . 100.00 135 99.20 99.20 1.16e-84 . . . . 16309 1 16 no GB ADE59144 . "liver basic fatty acid binding protein [synthetic construct]" . . . . . 100.00 135 99.20 99.20 1.16e-84 . . . . 16309 1 17 no GB ADE59145 . "liver basic fatty acid binding protein [synthetic construct]" . . . . . 100.00 135 99.20 99.20 1.16e-84 . . . . 16309 1 18 no PRF 2106165A . "fatty acid-binding protein [Gallus gallus]" . . . . . 100.00 125 99.20 99.20 1.18e-84 . . . . 16309 1 19 no REF NP_989965 . "fatty acid-binding protein, liver [Gallus gallus]" . . . . . 100.00 126 100.00 100.00 5.24e-86 . . . . 16309 1 20 no REF XP_003212677 . "PREDICTED: fatty acid-binding protein, liver [Meleagris gallopavo]" . . . . . 100.00 126 97.60 99.20 4.87e-84 . . . . 16309 1 21 no SP P80226 . "RecName: Full=Fatty acid-binding protein, liver; AltName: Full=Fatty acid-binding protein 1; AltName: Full=Liver basic FABP; Sh" . . . . . 100.00 126 99.20 99.20 1.04e-84 . . . . 16309 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'bile acids binding and transport' 16309 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 . ALA . 16309 1 2 . PHE . 16309 1 3 . SER . 16309 1 4 . GLY . 16309 1 5 . THR . 16309 1 6 . TRP . 16309 1 7 . GLN . 16309 1 8 . VAL . 16309 1 9 . TYR . 16309 1 10 . ALA . 16309 1 11 . GLN . 16309 1 12 . GLU . 16309 1 13 . ASN . 16309 1 14 . TYR . 16309 1 15 . GLU . 16309 1 16 . GLU . 16309 1 17 . PHE . 16309 1 18 . LEU . 16309 1 19 . LYS . 16309 1 20 . ALA . 16309 1 21 . LEU . 16309 1 22 . ALA . 16309 1 23 . LEU . 16309 1 24 . PRO . 16309 1 25 . GLU . 16309 1 26 . ASP . 16309 1 27 . LEU . 16309 1 28 . ILE . 16309 1 29 . LYS . 16309 1 30 . MET . 16309 1 31 . ALA . 16309 1 32 . ARG . 16309 1 33 . ASP . 16309 1 34 . ILE . 16309 1 35 . LYS . 16309 1 36 . PRO . 16309 1 37 . ILE . 16309 1 38 . VAL . 16309 1 39 . GLU . 16309 1 40 . ILE . 16309 1 41 . GLN . 16309 1 42 . GLN . 16309 1 43 . LYS . 16309 1 44 . GLY . 16309 1 45 . ASP . 16309 1 46 . ASP . 16309 1 47 . PHE . 16309 1 48 . VAL . 16309 1 49 . VAL . 16309 1 50 . THR . 16309 1 51 . SER . 16309 1 52 . LYS . 16309 1 53 . THR . 16309 1 54 . PRO . 16309 1 55 . ARG . 16309 1 56 . GLN . 16309 1 57 . THR . 16309 1 58 . VAL . 16309 1 59 . THR . 16309 1 60 . ASN . 16309 1 61 . SER . 16309 1 62 . PHE . 16309 1 63 . THR . 16309 1 64 . LEU . 16309 1 65 . GLY . 16309 1 66 . LYS . 16309 1 67 . GLU . 16309 1 68 . ALA . 16309 1 69 . ASP . 16309 1 70 . ILE . 16309 1 71 . THR . 16309 1 72 . THR . 16309 1 73 . MET . 16309 1 74 . ASP . 16309 1 75 . GLY . 16309 1 76 . LYS . 16309 1 77 . LYS . 16309 1 78 . LEU . 16309 1 79 . LYS . 16309 1 80 . CYS . 16309 1 81 . THR . 16309 1 82 . VAL . 16309 1 83 . HIS . 16309 1 84 . LEU . 16309 1 85 . ALA . 16309 1 86 . ASN . 16309 1 87 . GLY . 16309 1 88 . LYS . 16309 1 89 . LEU . 16309 1 90 . VAL . 16309 1 91 . CYS . 16309 1 92 . LYS . 16309 1 93 . SER . 16309 1 94 . GLU . 16309 1 95 . LYS . 16309 1 96 . PHE . 16309 1 97 . SER . 16309 1 98 . HIS . 16309 1 99 . GLU . 16309 1 100 . GLN . 16309 1 101 . GLU . 16309 1 102 . VAL . 16309 1 103 . LYS . 16309 1 104 . GLY . 16309 1 105 . ASN . 16309 1 106 . GLU . 16309 1 107 . MET . 16309 1 108 . VAL . 16309 1 109 . GLU . 16309 1 110 . THR . 16309 1 111 . ILE . 16309 1 112 . THR . 16309 1 113 . PHE . 16309 1 114 . GLY . 16309 1 115 . GLY . 16309 1 116 . VAL . 16309 1 117 . THR . 16309 1 118 . LEU . 16309 1 119 . ILE . 16309 1 120 . ARG . 16309 1 121 . ARG . 16309 1 122 . SER . 16309 1 123 . LYS . 16309 1 124 . ARG . 16309 1 125 . VAL . 16309 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 16309 1 . PHE 2 2 16309 1 . SER 3 3 16309 1 . GLY 4 4 16309 1 . THR 5 5 16309 1 . TRP 6 6 16309 1 . GLN 7 7 16309 1 . VAL 8 8 16309 1 . TYR 9 9 16309 1 . ALA 10 10 16309 1 . GLN 11 11 16309 1 . GLU 12 12 16309 1 . ASN 13 13 16309 1 . TYR 14 14 16309 1 . GLU 15 15 16309 1 . GLU 16 16 16309 1 . PHE 17 17 16309 1 . LEU 18 18 16309 1 . LYS 19 19 16309 1 . ALA 20 20 16309 1 . LEU 21 21 16309 1 . ALA 22 22 16309 1 . LEU 23 23 16309 1 . PRO 24 24 16309 1 . GLU 25 25 16309 1 . ASP 26 26 16309 1 . LEU 27 27 16309 1 . ILE 28 28 16309 1 . LYS 29 29 16309 1 . MET 30 30 16309 1 . ALA 31 31 16309 1 . ARG 32 32 16309 1 . ASP 33 33 16309 1 . ILE 34 34 16309 1 . LYS 35 35 16309 1 . PRO 36 36 16309 1 . ILE 37 37 16309 1 . VAL 38 38 16309 1 . GLU 39 39 16309 1 . ILE 40 40 16309 1 . GLN 41 41 16309 1 . GLN 42 42 16309 1 . LYS 43 43 16309 1 . GLY 44 44 16309 1 . ASP 45 45 16309 1 . ASP 46 46 16309 1 . PHE 47 47 16309 1 . VAL 48 48 16309 1 . VAL 49 49 16309 1 . THR 50 50 16309 1 . SER 51 51 16309 1 . LYS 52 52 16309 1 . THR 53 53 16309 1 . PRO 54 54 16309 1 . ARG 55 55 16309 1 . GLN 56 56 16309 1 . THR 57 57 16309 1 . VAL 58 58 16309 1 . THR 59 59 16309 1 . ASN 60 60 16309 1 . SER 61 61 16309 1 . PHE 62 62 16309 1 . THR 63 63 16309 1 . LEU 64 64 16309 1 . GLY 65 65 16309 1 . LYS 66 66 16309 1 . GLU 67 67 16309 1 . ALA 68 68 16309 1 . ASP 69 69 16309 1 . ILE 70 70 16309 1 . THR 71 71 16309 1 . THR 72 72 16309 1 . MET 73 73 16309 1 . ASP 74 74 16309 1 . GLY 75 75 16309 1 . LYS 76 76 16309 1 . LYS 77 77 16309 1 . LEU 78 78 16309 1 . LYS 79 79 16309 1 . CYS 80 80 16309 1 . THR 81 81 16309 1 . VAL 82 82 16309 1 . HIS 83 83 16309 1 . LEU 84 84 16309 1 . ALA 85 85 16309 1 . ASN 86 86 16309 1 . GLY 87 87 16309 1 . LYS 88 88 16309 1 . LEU 89 89 16309 1 . VAL 90 90 16309 1 . CYS 91 91 16309 1 . LYS 92 92 16309 1 . SER 93 93 16309 1 . GLU 94 94 16309 1 . LYS 95 95 16309 1 . PHE 96 96 16309 1 . SER 97 97 16309 1 . HIS 98 98 16309 1 . GLU 99 99 16309 1 . GLN 100 100 16309 1 . GLU 101 101 16309 1 . VAL 102 102 16309 1 . LYS 103 103 16309 1 . GLY 104 104 16309 1 . ASN 105 105 16309 1 . GLU 106 106 16309 1 . MET 107 107 16309 1 . VAL 108 108 16309 1 . GLU 109 109 16309 1 . THR 110 110 16309 1 . ILE 111 111 16309 1 . THR 112 112 16309 1 . PHE 113 113 16309 1 . GLY 114 114 16309 1 . GLY 115 115 16309 1 . VAL 116 116 16309 1 . THR 117 117 16309 1 . LEU 118 118 16309 1 . ILE 119 119 16309 1 . ARG 120 120 16309 1 . ARG 121 121 16309 1 . SER 122 122 16309 1 . LYS 123 123 16309 1 . ARG 124 124 16309 1 . VAL 125 125 16309 1 stop_ save_ save_JN3 _Entity.Sf_category entity _Entity.Sf_framecode JN3 _Entity.Entry_ID 16309 _Entity.ID 2 _Entity.BMRB_code 2 _Entity.Name JN3 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID JN3 _Entity.Nonpolymer_comp_label $chem_comp_JN3 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . JN3 . 16309 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 16309 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $holo_T91C . 9031 plasmid . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . . . . . . 16309 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 16309 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $holo_T91C . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . PET . . . . . . 16309 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_JN3 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_JN3 _Chem_comp.Entry_ID 16309 _Chem_comp.ID JN3 _Chem_comp.Provenance . _Chem_comp.Name 'CHENODEOXYCHOLIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code JN3 _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2007-01-02 _Chem_comp.Modified_date 2008-10-15 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code JN3 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms '(3ALPHA,5ALPHA,7BETA,8ALPHA,17ALPHA)-3,7-DIHYDROXYCHOLAN-24-OIC ACID' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C24 H40 O4' _Chem_comp.Formula_weight 392.572 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Nov 18 19:37:02 2008 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C SMILES 'OpenEye OEToolkits' 1.5.0 16309 JN3 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16309 JN3 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C SMILES_CANONICAL CACTVS 3.341 16309 JN3 C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C SMILES CACTVS 3.341 16309 JN3 InChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1/f/h27H InChI InChI 1.02b 16309 JN3 O=C(O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C SMILES ACDLabs 10.04 16309 JN3 RUDATBOHQWOJDD-ONAQWCKTDY InChIKey InChI 1.02b 16309 JN3 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 '(3alpha,5alpha,7beta,8alpha,17alpha)-3,7-dihydroxycholan-24-oic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 16309 JN3 '(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16309 JN3 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 C1 . C1 . . C . . N 0 . . . . no no . . . . -3.242 . 2.450 . -7.283 . 1.271 -6.281 2.615 1 . 16309 JN3 C2 . C2 . . C . . N 0 . . . . no no . . . . -1.801 . 1.975 . -7.134 . 1.810 -5.735 3.930 2 . 16309 JN3 C3 . C3 . . C . . R 0 . . . . no no . . . . -1.668 . 1.330 . -5.663 . 0.671 -5.279 4.831 3 . 16309 JN3 O3 . O3 . . O . . N 0 . . . . no no . . . . -0.327 . 0.906 . -5.447 . 1.204 -4.698 6.017 4 . 16309 JN3 C4 . C4 . . C . . N 0 . . . . no no . . . . -2.060 . 2.370 . -4.608 . -0.199 -4.241 4.129 5 . 16309 JN3 C5 . C5 . . C . . S 0 . . . . no no . . . . -3.565 . 2.841 . -4.838 . -0.744 -4.747 2.776 6 . 16309 JN3 C6 . C6 . . C . . N 0 . . . . no no . . . . -4.053 . 3.853 . -3.761 . -1.632 -3.682 2.101 7 . 16309 JN3 C7 . C7 . . C . . R 0 . . . . no no . . . . -3.196 . 5.169 . -3.779 . -0.864 -2.527 1.453 8 . 16309 JN3 O7 . O7 . . O . . N 0 . . . . no no . . . . -1.821 . 4.853 . -3.589 . -0.353 -1.654 2.455 9 . 16309 JN3 C8 . C8 . . C . . S 0 . . . . no no . . . . -3.356 . 5.930 . -5.147 . 0.275 -3.018 0.538 10 . 16309 JN3 C9 . C9 . . C . . S 0 . . . . no no . . . . -2.814 . 4.905 . -6.320 . 1.202 -4.054 1.260 11 . 16309 JN3 C10 . C10 . . C . . S 0 . . . . no no . . . . -3.702 . 3.469 . -6.273 . 0.381 -5.276 1.825 12 . 16309 JN3 C11 . C11 . . C . . N 0 . . . . no no . . . . -2.974 . 5.634 . -7.702 . 2.414 -4.464 0.378 13 . 16309 JN3 C12 . C12 . . C . . N 0 . . . . no no . . . . -2.099 . 6.934 . -7.751 . 3.172 -3.273 -0.233 14 . 16309 JN3 C13 . C13 . . C . . R 0 . . . . no no . . . . -2.598 . 7.983 . -6.688 . 2.228 -2.324 -0.980 15 . 16309 JN3 C14 . C14 . . C . . S 0 . . . . no no . . . . -2.487 . 7.243 . -5.229 . 1.144 -1.863 0.018 16 . 16309 JN3 C15 . C15 . . C . . N 0 . . . . no no . . . . -2.862 . 8.390 . -4.251 . 0.467 -0.699 -0.701 17 . 16309 JN3 C16 . C16 . . C . . N 0 . . . . no no . . . . -2.240 . 9.646 . -4.935 . 1.608 -0.025 -1.484 18 . 16309 JN3 C17 . C17 . . C . . R 0 . . . . no no . . . . -1.733 . 9.203 . -6.364 . 2.841 -0.946 -1.333 19 . 16309 JN3 C18 . C18 . . C . . N 0 . . . . no no . . . . -4.200 . 8.386 . -6.952 . 1.672 -3.026 -2.244 20 . 16309 JN3 C19 . C19 . . C . . N 0 . . . . no no . . . . -5.212 . 3.760 . -6.566 . -0.264 -6.097 0.677 21 . 16309 JN3 C20 . C20 . . C . . R 0 . . . . no no . . . . -1.720 . 10.429 . -7.467 . 3.766 -0.900 -2.541 22 . 16309 JN3 C21 . C21 . . C . . N 0 . . . . no no . . . . -1.458 . 10.121 . -8.886 . 4.931 -1.876 -2.348 23 . 16309 JN3 C22 . C22 . . C . . N 0 . . . . no no . . . . -0.687 . 11.522 . -7.003 . 4.254 0.543 -2.782 24 . 16309 JN3 C23 . C23 . . C . . N 0 . . . . no no . . . . -1.157 . 12.972 . -7.088 . 5.249 0.673 -3.937 25 . 16309 JN3 O25 . O25 . . O . . N 0 . . . . no no . . . . 0.636 . 13.766 . -5.702 . 3.450 0.416 -5.559 26 . 16309 JN3 C24 . C24 . . C . . N 0 . . . . no no . . . . -0.568 . 13.812 . -6.042 . 4.629 0.284 -5.261 27 . 16309 JN3 O26 . O26 . . O . . N 0 . . . . no no . . . . -1.342 . 14.621 . -5.467 . 5.551 -0.251 -6.103 28 . 16309 JN3 H11 . H11 . . H . . N 0 . . . . no no . . . . -3.337 . 2.907 . -8.279 . 2.103 -6.640 2.000 29 . 16309 JN3 H12 . H12 . . H . . N 0 . . . . no no . . . . -3.872 . 1.562 . -7.126 . 0.677 -7.177 2.847 30 . 16309 JN3 H21 . H21 . . H . . N 0 . . . . no no . . . . -1.565 . 1.225 . -7.903 . 2.392 -6.512 4.442 31 . 16309 JN3 H22 . H22 . . H . . N 0 . . . . no no . . . . -1.098 . 2.811 . -7.260 . 2.513 -4.913 3.755 32 . 16309 JN3 H3 . H3 . . H . . N 0 . . . . no no . . . . -2.339 . 0.462 . -5.582 . 0.055 -6.136 5.127 33 . 16309 JN3 HO3 . HO3 . . H . . N 0 . . . . no no . . . . 0.114 . 0.812 . -6.283 . 1.736 -3.936 5.738 34 . 16309 JN3 H41 . H41 . . H . . N 0 . . . . no no . . . . -1.968 . 1.924 . -3.607 . 0.386 -3.324 4.014 35 . 16309 JN3 H42 . H42 . . H . . N 0 . . . . no no . . . . -1.392 . 3.240 . -4.694 . -1.033 -3.969 4.788 36 . 16309 JN3 H5 . H5 . . H . . N 0 . . . . no no . . . . -4.206 . 1.952 . -4.748 . -1.404 -5.594 3.018 37 . 16309 JN3 H61 . H61 . . H . . N 0 . . . . no no . . . . -5.103 . 4.110 . -3.966 . -2.239 -4.171 1.329 38 . 16309 JN3 H62 . H62 . . H . . N 0 . . . . no no . . . . -3.947 . 3.384 . -2.772 . -2.340 -3.287 2.840 39 . 16309 JN3 H7 . H7 . . H . . N 0 . . . . no no . . . . -3.554 . 5.817 . -2.965 . -1.569 -1.935 0.857 40 . 16309 JN3 HO7 . HO7 . . H . . N 0 . . . . no no . . . . -1.392 . 4.783 . -4.434 . 0.178 -0.985 1.995 41 . 16309 JN3 H8 . H8 . . H . . N 0 . . . . no no . . . . -4.410 . 6.222 . -5.261 . -0.203 -3.504 -0.318 42 . 16309 JN3 H9 . H9 . . H . . N 0 . . . . no no . . . . -1.757 . 4.645 . -6.164 . 1.642 -3.528 2.118 43 . 16309 JN3 H111 . H111 . . H . . N 0 . . . . no no . . . . -4.030 . 5.907 . -7.843 . 2.092 -5.131 -0.428 44 . 16309 JN3 H112 . H112 . . H . . N 0 . . . . no no . . . . -2.641 . 4.954 . -8.500 . 3.133 -5.032 0.978 45 . 16309 JN3 H121 . H121 . . H . . N 0 . . . . no no . . . . -1.053 . 6.671 . -7.533 . 3.685 -2.736 0.576 46 . 16309 JN3 H122 . H122 . . H . . N 0 . . . . no no . . . . -2.183 . 7.379 . -8.753 . 3.958 -3.644 -0.902 47 . 16309 JN3 H14 . H14 . . H . . N 0 . . . . no no . . . . -1.495 . 6.832 . -4.989 . 1.653 -1.426 0.893 48 . 16309 JN3 H151 . H151 . . H . . N 0 . . . . no no . . . . -3.952 . 8.487 . -4.135 . 0.000 0.000 0.000 49 . 16309 JN3 H152 . H152 . . H . . N 0 . . . . no no . . . . -2.490 . 8.226 . -3.229 . -0.312 -1.050 -1.387 50 . 16309 JN3 H161 . H161 . . H . . N 0 . . . . no no . . . . -1.400 . 10.027 . -4.336 . 1.315 0.104 -2.532 51 . 16309 JN3 H162 . H162 . . H . . N 0 . . . . no no . . . . -2.986 . 10.450 . -5.021 . 1.825 0.971 -1.082 52 . 16309 JN3 H17 . H17 . . H . . N 0 . . . . no no . . . . -0.668 . 8.928 . -6.393 . 3.420 -0.587 -0.470 53 . 16309 JN3 H181 . H181 . . H . . N 0 . . . . no no . . . . -4.720 . 8.474 . -5.987 . 0.749 -3.566 -2.009 54 . 16309 JN3 H182 . H182 . . H . . N 0 . . . . no no . . . . -4.253 . 9.346 . -7.486 . 1.453 -2.294 -3.026 55 . 16309 JN3 H183 . H183 . . H . . N 0 . . . . no no . . . . -4.680 . 7.602 . -7.557 . 2.399 -3.743 -2.637 56 . 16309 JN3 H191 . H191 . . H . . N 0 . . . . no no . . . . -5.764 . 3.828 . -5.617 . -1.136 -6.649 1.042 57 . 16309 JN3 H192 . H192 . . H . . N 0 . . . . no no . . . . -5.303 . 4.711 . -7.112 . -0.590 -5.436 -0.132 58 . 16309 JN3 H193 . H193 . . H . . N 0 . . . . no no . . . . -5.631 . 2.945 . -7.175 . 0.452 -6.815 0.268 59 . 16309 JN3 H20 . H20 . . H . . N 0 . . . . no no . . . . -2.770 . 10.757 . -7.469 . 3.196 -1.225 -3.424 60 . 16309 JN3 H211 . H211 . . H . . N 0 . . . . no no . . . . -1.393 . 11.058 . -9.459 . 4.819 -2.445 -1.418 61 . 16309 JN3 H212 . H212 . . H . . N 0 . . . . no no . . . . -0.509 . 9.572 . -8.973 . 5.005 -2.587 -3.177 62 . 16309 JN3 H213 . H213 . . H . . N 0 . . . . no no . . . . -2.277 . 9.504 . -9.284 . 5.882 -1.335 -2.300 63 . 16309 JN3 H221 . H221 . . H . . N 0 . . . . no no . . . . -0.446 . 11.318 . -5.949 . 3.394 1.200 -2.966 64 . 16309 JN3 H222 . H222 . . H . . N 0 . . . . no no . . . . 0.163 . 11.443 . -7.696 . 4.729 0.911 -1.863 65 . 16309 JN3 H231 . H231 . . H . . N 0 . . . . no no . . . . -0.864 . 13.377 . -8.068 . 5.590 1.711 -4.012 66 . 16309 JN3 H232 . H232 . . H . . N 0 . . . . no no . . . . -2.249 . 12.981 . -6.953 . 6.111 0.019 -3.771 67 . 16309 JN3 HO26 . HO26 . . H . . N 0 . . . . no no . . . . -0.859 . 15.111 . -4.812 . 5.202 -0.527 -6.977 68 . 16309 JN3 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 C1 C2 no N 1 . 16309 JN3 2 . SING C1 C10 no N 2 . 16309 JN3 3 . SING C1 H11 no N 3 . 16309 JN3 4 . SING C1 H12 no N 4 . 16309 JN3 5 . SING C2 C3 no N 5 . 16309 JN3 6 . SING C2 H21 no N 6 . 16309 JN3 7 . SING C2 H22 no N 7 . 16309 JN3 8 . SING C3 O3 no N 8 . 16309 JN3 9 . SING C3 C4 no N 9 . 16309 JN3 10 . SING C3 H3 no N 10 . 16309 JN3 11 . SING O3 HO3 no N 11 . 16309 JN3 12 . SING C4 C5 no N 12 . 16309 JN3 13 . SING C4 H41 no N 13 . 16309 JN3 14 . SING C4 H42 no N 14 . 16309 JN3 15 . SING C5 C10 no N 15 . 16309 JN3 16 . SING C5 C6 no N 16 . 16309 JN3 17 . SING C5 H5 no N 17 . 16309 JN3 18 . SING C6 C7 no N 18 . 16309 JN3 19 . SING C6 H61 no N 19 . 16309 JN3 20 . SING C6 H62 no N 20 . 16309 JN3 21 . SING C7 C8 no N 21 . 16309 JN3 22 . SING C7 O7 no N 22 . 16309 JN3 23 . SING C7 H7 no N 23 . 16309 JN3 24 . SING O7 HO7 no N 24 . 16309 JN3 25 . SING C8 C9 no N 25 . 16309 JN3 26 . SING C8 C14 no N 26 . 16309 JN3 27 . SING C8 H8 no N 27 . 16309 JN3 28 . SING C9 C11 no N 28 . 16309 JN3 29 . SING C9 C10 no N 29 . 16309 JN3 30 . SING C9 H9 no N 30 . 16309 JN3 31 . SING C10 C19 no N 31 . 16309 JN3 32 . SING C11 C12 no N 32 . 16309 JN3 33 . SING C11 H111 no N 33 . 16309 JN3 34 . SING C11 H112 no N 34 . 16309 JN3 35 . SING C12 C13 no N 35 . 16309 JN3 36 . SING C12 H121 no N 36 . 16309 JN3 37 . SING C12 H122 no N 37 . 16309 JN3 38 . SING C13 C18 no N 38 . 16309 JN3 39 . SING C13 C17 no N 39 . 16309 JN3 40 . SING C13 C14 no N 40 . 16309 JN3 41 . SING C14 C15 no N 41 . 16309 JN3 42 . SING C14 H14 no N 42 . 16309 JN3 43 . SING C15 C16 no N 43 . 16309 JN3 44 . SING C15 H151 no N 44 . 16309 JN3 45 . SING C15 H152 no N 45 . 16309 JN3 46 . SING C16 C17 no N 46 . 16309 JN3 47 . SING C16 H161 no N 47 . 16309 JN3 48 . SING C16 H162 no N 48 . 16309 JN3 49 . SING C17 C20 no N 49 . 16309 JN3 50 . SING C17 H17 no N 50 . 16309 JN3 51 . SING C18 H181 no N 51 . 16309 JN3 52 . SING C18 H182 no N 52 . 16309 JN3 53 . SING C18 H183 no N 53 . 16309 JN3 54 . SING C19 H191 no N 54 . 16309 JN3 55 . SING C19 H192 no N 55 . 16309 JN3 56 . SING C19 H193 no N 56 . 16309 JN3 57 . SING C20 C21 no N 57 . 16309 JN3 58 . SING C20 C22 no N 58 . 16309 JN3 59 . SING C20 H20 no N 59 . 16309 JN3 60 . SING C21 H211 no N 60 . 16309 JN3 61 . SING C21 H212 no N 61 . 16309 JN3 62 . SING C21 H213 no N 62 . 16309 JN3 63 . SING C22 C23 no N 63 . 16309 JN3 64 . SING C22 H221 no N 64 . 16309 JN3 65 . SING C22 H222 no N 65 . 16309 JN3 66 . SING C23 C24 no N 66 . 16309 JN3 67 . SING C23 H231 no N 67 . 16309 JN3 68 . SING C23 H232 no N 68 . 16309 JN3 69 . DOUB O25 C24 no N 69 . 16309 JN3 70 . SING C24 O26 no N 70 . 16309 JN3 71 . SING O26 HO26 no N 71 . 16309 JN3 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16309 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'holo T91C' '[U-100% 13C; U-100% 15N]' . . 1 $holo_T91C . . 0.5 . . mM . . . . 16309 1 2 'sodium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 16309 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16309 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16309 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 16309 _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 7.2 . pH 16309 1 pressure 1 . atm 16309 1 temperature 298 . K 16309 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 16309 _Software.ID 1 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 16309 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16309 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 16309 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 16309 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 16309 _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 cryoprobe . . 16309 1 2 spectrometer_2 Bruker DMX . 500 . . . 16309 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 16309 _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 . . . . . . . . . . . . . . . . . . . . . 16309 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16309 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16309 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16309 1 5 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16309 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 16309 _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 TSP 'methyl protons' . . . . ppm 0 na indirect 0.251449530 . . . . . . . . . 16309 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 16309 1 N 15 TSP 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . . . . . 16309 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 16309 _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' . . . 16309 1 2 '3D HNCACB' . . . 16309 1 3 '3D CBCA(CO)NH' . . . 16309 1 4 '3D 1H-15N NOESY' . . . 16309 1 5 '3D 1H-15N TOCSY' . . . 16309 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 1 1 ALA CA C 13 51.670 0.15 . 1 . . . . 1 A CA . 16309 1 2 . 1 1 1 1 ALA CB C 13 16.510 0.15 . 1 . . . . 1 A CB . 16309 1 3 . 1 1 2 2 PHE H H 1 8.550 0.01 . 1 . . . . 2 F HN . 16309 1 4 . 1 1 2 2 PHE CA C 13 58.200 0.15 . 1 . . . . 2 F CA . 16309 1 5 . 1 1 2 2 PHE CB C 13 38.040 0.15 . 1 . . . . 2 F CB . 16309 1 6 . 1 1 2 2 PHE N N 15 113.370 0.30 . 1 . . . . 2 F N . 16309 1 7 . 1 1 3 3 SER H H 1 8.000 0.01 . 1 . . . . 3 S HN . 16309 1 8 . 1 1 3 3 SER CA C 13 58.674 0.15 . 1 . . . . 3 S CA . 16309 1 9 . 1 1 3 3 SER CB C 13 61.317 0.15 . 1 . . . . 3 S CB . 16309 1 10 . 1 1 3 3 SER N N 15 111.627 0.30 . 1 . . . . 3 S N . 16309 1 11 . 1 1 4 4 GLY H H 1 9.067 0.01 . 1 . . . . 4 G HN . 16309 1 12 . 1 1 4 4 GLY CA C 13 41.573 0.15 . 1 . . . . 4 G CA . 16309 1 13 . 1 1 4 4 GLY N N 15 111.096 0.30 . 1 . . . . 4 G N . 16309 1 14 . 1 1 5 5 THR H H 1 8.211 0.01 . 1 . . . . 5 T HN . 16309 1 15 . 1 1 5 5 THR CA C 13 59.959 0.15 . 1 . . . . 5 T CA . 16309 1 16 . 1 1 5 5 THR CB C 13 66.400 0.15 . 1 . . . . 5 T CB . 16309 1 17 . 1 1 5 5 THR N N 15 118.003 0.30 . 1 . . . . 5 T N . 16309 1 18 . 1 1 6 6 TRP H H 1 9.608 0.01 . 1 . . . . 6 W HN . 16309 1 19 . 1 1 6 6 TRP CA C 13 52.655 0.15 . 1 . . . . 6 W CA . 16309 1 20 . 1 1 6 6 TRP CB C 13 29.506 0.15 . 1 . . . . 6 W CB . 16309 1 21 . 1 1 6 6 TRP N N 15 127.567 0.30 . 1 . . . . 6 W N . 16309 1 22 . 1 1 7 7 GLN CA C 13 51.845 0.15 . 1 . . . . 7 Q CA . 16309 1 23 . 1 1 7 7 GLN CB C 13 29.530 0.15 . 1 . . . . 7 Q CB . 16309 1 24 . 1 1 8 8 VAL H H 1 8.245 0.01 . 1 . . . . 8 V HN . 16309 1 25 . 1 1 8 8 VAL CA C 13 61.040 0.15 . 1 . . . . 8 V CA . 16309 1 26 . 1 1 8 8 VAL N N 15 131.817 0.30 . 1 . . . . 8 V N . 16309 1 27 . 1 1 9 9 TYR H H 1 9.555 0.01 . 1 . . . . 9 Y HN . 16309 1 28 . 1 1 9 9 TYR CA C 13 54.161 0.15 . 1 . . . . 9 Y CA . 16309 1 29 . 1 1 9 9 TYR CB C 13 38.177 0.15 . 1 . . . . 9 Y CB . 16309 1 30 . 1 1 9 9 TYR N N 15 123.847 0.30 . 1 . . . . 9 Y N . 16309 1 31 . 1 1 10 10 ALA H H 1 7.328 0.01 . 1 . . . . 10 A HN . 16309 1 32 . 1 1 10 10 ALA CA C 13 49.218 0.15 . 1 . . . . 10 A CA . 16309 1 33 . 1 1 10 10 ALA CB C 13 19.277 0.15 . 1 . . . . 10 A CB . 16309 1 34 . 1 1 10 10 ALA N N 15 125.976 0.30 . 1 . . . . 10 A N . 16309 1 35 . 1 1 11 11 GLN H H 1 8.725 0.01 . 1 . . . . 11 Q HN . 16309 1 36 . 1 1 11 11 GLN CA C 13 51.863 0.15 . 1 . . . . 11 Q CA . 16309 1 37 . 1 1 11 11 GLN CB C 13 29.317 0.15 . 1 . . . . 11 Q CB . 16309 1 38 . 1 1 11 11 GLN N N 15 119.200 0.30 . 1 . . . . 11 Q N . 16309 1 39 . 1 1 12 12 GLU H H 1 9.095 0.01 . 1 . . . . 12 E HN . 16309 1 40 . 1 1 12 12 GLU CA C 13 53.144 0.15 . 1 . . . . 12 E CA . 16309 1 41 . 1 1 12 12 GLU CB C 13 28.893 0.15 . 1 . . . . 12 E CB . 16309 1 42 . 1 1 12 12 GLU N N 15 123.847 0.30 . 1 . . . . 12 E N . 16309 1 43 . 1 1 13 13 ASN H H 1 9.105 0.01 . 1 . . . . 13 N HN . 16309 1 44 . 1 1 13 13 ASN CA C 13 51.532 0.15 . 1 . . . . 13 N CA . 16309 1 45 . 1 1 13 13 ASN CB C 13 34.263 0.15 . 1 . . . . 13 N CB . 16309 1 46 . 1 1 13 13 ASN N N 15 118.003 0.30 . 1 . . . . 13 N N . 16309 1 47 . 1 1 14 14 TYR H H 1 7.804 0.01 . 1 . . . . 14 Y HN . 16309 1 48 . 1 1 14 14 TYR CA C 13 57.900 0.15 . 1 . . . . 14 Y CA . 16309 1 49 . 1 1 14 14 TYR CB C 13 36.683 0.15 . 1 . . . . 14 Y CB . 16309 1 50 . 1 1 14 14 TYR N N 15 118.534 0.30 . 1 . . . . 14 Y N . 16309 1 51 . 1 1 15 15 GLU H H 1 8.945 0.01 . 1 . . . . 15 E HN . 16309 1 52 . 1 1 15 15 GLU CA C 13 58.121 0.15 . 1 . . . . 15 E CA . 16309 1 53 . 1 1 15 15 GLU CB C 13 26.246 0.15 . 1 . . . . 15 E CB . 16309 1 54 . 1 1 15 15 GLU N N 15 118.534 0.30 . 1 . . . . 15 E N . 16309 1 55 . 1 1 16 16 GLU H H 1 9.026 0.01 . 1 . . . . 16 E HN . 16309 1 56 . 1 1 16 16 GLU CA C 13 58.028 0.15 . 1 . . . . 16 E CA . 16309 1 57 . 1 1 16 16 GLU CB C 13 26.074 0.15 . 1 . . . . 16 E CB . 16309 1 58 . 1 1 16 16 GLU N N 15 118.534 0.30 . 1 . . . . 16 E N . 16309 1 59 . 1 1 17 17 PHE H H 1 8.359 0.01 . 1 . . . . 17 F HN . 16309 1 60 . 1 1 17 17 PHE CA C 13 59.884 0.15 . 1 . . . . 17 F CA . 16309 1 61 . 1 1 17 17 PHE CB C 13 37.693 0.15 . 1 . . . . 17 F CB . 16309 1 62 . 1 1 17 17 PHE N N 15 123.847 0.30 . 1 . . . . 17 F N . 16309 1 63 . 1 1 18 18 LEU H H 1 8.273 0.01 . 1 . . . . 18 L HN . 16309 1 64 . 1 1 18 18 LEU CA C 13 37.916 0.15 . 1 . . . . 18 L CA . 16309 1 65 . 1 1 18 18 LEU CB C 13 55.546 0.15 . 1 . . . . 18 L CB . 16309 1 66 . 1 1 18 18 LEU N N 15 116.940 0.30 . 1 . . . . 18 L N . 16309 1 67 . 1 1 19 19 LYS H H 1 7.791 0.01 . 1 . . . . 19 K HN . 16309 1 68 . 1 1 19 19 LYS CA C 13 56.299 0.15 . 1 . . . . 19 K CA . 16309 1 69 . 1 1 19 19 LYS CB C 13 29.542 0.15 . 1 . . . . 19 K CB . 16309 1 70 . 1 1 19 19 LYS N N 15 116.640 0.30 . 1 . . . . 19 K N . 16309 1 71 . 1 1 20 20 ALA H H 1 7.949 0.01 . 1 . . . . 20 A HN . 16309 1 72 . 1 1 20 20 ALA CA C 13 52.353 0.15 . 1 . . . . 20 A CA . 16309 1 73 . 1 1 20 20 ALA CB C 13 14.968 0.15 . 1 . . . . 20 A CB . 16309 1 74 . 1 1 20 20 ALA N N 15 126.504 0.30 . 1 . . . . 20 A N . 16309 1 75 . 1 1 21 21 LEU H H 1 7.390 0.01 . 1 . . . . 21 L HN . 16309 1 76 . 1 1 21 21 LEU CA C 13 52.528 0.15 . 1 . . . . 21 L CA . 16309 1 77 . 1 1 21 21 LEU CB C 13 40.124 0.15 . 1 . . . . 21 L CB . 16309 1 78 . 1 1 21 21 LEU N N 15 116.940 0.30 . 1 . . . . 21 L N . 16309 1 79 . 1 1 22 22 ALA H H 1 7.836 0.01 . 1 . . . . 22 A HN . 16309 1 80 . 1 1 22 22 ALA CA C 13 49.812 0.15 . 1 . . . . 22 A CA . 16309 1 81 . 1 1 22 22 ALA CB C 13 13.155 0.15 . 1 . . . . 22 A CB . 16309 1 82 . 1 1 22 22 ALA N N 15 118.534 0.30 . 1 . . . . 22 A N . 16309 1 83 . 1 1 23 23 LEU H H 1 6.873 0.01 . 1 . . . . 23 L HN . 16309 1 84 . 1 1 23 23 LEU CA C 13 50.960 0.15 . 1 . . . . 23 L CA . 16309 1 85 . 1 1 23 23 LEU CB C 13 37.936 0.15 . 1 . . . . 23 L CB . 16309 1 86 . 1 1 23 23 LEU N N 15 118.534 0.30 . 1 . . . . 23 L N . 16309 1 87 . 1 1 24 24 PRO CA C 13 59.833 0.15 . 1 . . . . 24 P CA . 16309 1 88 . 1 1 24 24 PRO CB C 13 29.657 0.15 . 1 . . . . 24 P CB . 16309 1 89 . 1 1 25 25 GLU H H 1 8.823 0.01 . 1 . . . . 25 E HN . 16309 1 90 . 1 1 25 25 GLU CA C 13 57.511 0.15 . 1 . . . . 25 E CA . 16309 1 91 . 1 1 25 25 GLU CB C 13 26.778 0.15 . 1 . . . . 25 E CB . 16309 1 92 . 1 1 25 25 GLU N N 15 123.316 0.30 . 1 . . . . 25 E N . 16309 1 93 . 1 1 26 26 ASP H H 1 8.896 0.01 . 1 . . . . 26 D HN . 16309 1 94 . 1 1 26 26 ASP CA C 13 54.266 0.15 . 1 . . . . 26 D CA . 16309 1 95 . 1 1 26 26 ASP CB C 13 36.982 0.15 . 1 . . . . 26 D CB . 16309 1 96 . 1 1 26 26 ASP N N 15 116.409 0.30 . 1 . . . . 26 D N . 16309 1 97 . 1 1 27 27 LEU H H 1 7.194 0.01 . 1 . . . . 27 L HN . 16309 1 98 . 1 1 27 27 LEU CA C 13 54.420 0.15 . 1 . . . . 27 L CA . 16309 1 99 . 1 1 27 27 LEU CB C 13 39.254 0.15 . 1 . . . . 27 L CB . 16309 1 100 . 1 1 27 27 LEU N N 15 122.254 0.30 . 1 . . . . 27 L N . 16309 1 101 . 1 1 28 28 ILE H H 1 7.865 0.01 . 1 . . . . 28 I HN . 16309 1 102 . 1 1 28 28 ILE CA C 13 63.889 0.15 . 1 . . . . 28 I CA . 16309 1 103 . 1 1 28 28 ILE CB C 13 34.666 0.15 . 1 . . . . 28 I CB . 16309 1 104 . 1 1 28 28 ILE N N 15 120.111 0.30 . 1 . . . . 28 I N . 16309 1 105 . 1 1 29 29 LYS H H 1 7.795 0.01 . 1 . . . . 29 K HN . 16309 1 106 . 1 1 29 29 LYS CA C 13 57.049 0.15 . 1 . . . . 29 K CA . 16309 1 107 . 1 1 29 29 LYS CB C 13 29.820 0.15 . 1 . . . . 29 K CB . 16309 1 108 . 1 1 29 29 LYS N N 15 116.940 0.30 . 1 . . . . 29 K N . 16309 1 109 . 1 1 30 30 MET H H 1 7.441 0.01 . 1 . . . . 30 M HN . 16309 1 110 . 1 1 30 30 MET CA C 13 55.067 0.15 . 1 . . . . 30 M CA . 16309 1 111 . 1 1 30 30 MET CB C 13 30.127 0.15 . 1 . . . . 30 M CB . 16309 1 112 . 1 1 30 30 MET N N 15 116.940 0.30 . 1 . . . . 30 M N . 16309 1 113 . 1 1 31 31 ALA H H 1 8.547 0.01 . 1 . . . . 31 A HN . 16309 1 114 . 1 1 31 31 ALA CA C 13 50.583 0.15 . 1 . . . . 31 A CA . 16309 1 115 . 1 1 31 31 ALA CB C 13 16.583 0.15 . 1 . . . . 31 A CB . 16309 1 116 . 1 1 31 31 ALA N N 15 120.660 0.30 . 1 . . . . 31 A N . 16309 1 117 . 1 1 32 32 ARG H H 1 7.766 0.01 . 1 . . . . 32 R HN . 16309 1 118 . 1 1 32 32 ARG CA C 13 57.852 0.15 . 1 . . . . 32 R CA . 16309 1 119 . 1 1 32 32 ARG CB C 13 27.764 0.15 . 1 . . . . 32 R CB . 16309 1 120 . 1 1 32 32 ARG N N 15 120.660 0.30 . 1 . . . . 32 R N . 16309 1 121 . 1 1 33 33 ASP H H 1 8.240 0.01 . 1 . . . . 33 D HN . 16309 1 122 . 1 1 33 33 ASP CA C 13 57.890 0.15 . 1 . . . . 33 D CA . 16309 1 123 . 1 1 33 33 ASP CB C 13 39.108 0.15 . 1 . . . . 33 D CB . 16309 1 124 . 1 1 33 33 ASP N N 15 116.409 0.30 . 1 . . . . 33 D N . 16309 1 125 . 1 1 34 34 ILE H H 1 7.311 0.01 . 1 . . . . 34 I HN . 16309 1 126 . 1 1 34 34 ILE CA C 13 58.001 0.15 . 1 . . . . 34 I CA . 16309 1 127 . 1 1 34 34 ILE CB C 13 35.267 0.15 . 1 . . . . 34 I CB . 16309 1 128 . 1 1 34 34 ILE N N 15 120.660 0.30 . 1 . . . . 34 I N . 16309 1 129 . 1 1 35 35 LYS H H 1 8.924 0.01 . 1 . . . . 35 K HN . 16309 1 130 . 1 1 35 35 LYS CA C 13 50.188 0.15 . 1 . . . . 35 K CA . 16309 1 131 . 1 1 35 35 LYS CB C 13 29.966 0.15 . 1 . . . . 35 K CB . 16309 1 132 . 1 1 35 35 LYS N N 15 131.286 0.30 . 1 . . . . 35 K N . 16309 1 133 . 1 1 37 37 ILE CA C 13 57.480 0.15 . 1 . . . . 37 I CA . 16309 1 134 . 1 1 37 37 ILE CB C 13 37.900 0.15 . 1 . . . . 37 I CB . 16309 1 135 . 1 1 38 38 VAL H H 1 9.444 0.01 . 1 . . . . 38 V HN . 16309 1 136 . 1 1 38 38 VAL CA C 13 58.032 0.15 . 1 . . . . 38 V CA . 16309 1 137 . 1 1 38 38 VAL CB C 13 37.716 0.15 . 1 . . . . 38 V CB . 16309 1 138 . 1 1 38 38 VAL N N 15 129.692 0.30 . 1 . . . . 38 V N . 16309 1 139 . 1 1 39 39 GLU H H 1 9.558 0.01 . 1 . . . . 39 E HN . 16309 1 140 . 1 1 39 39 GLU CA C 13 52.015 0.15 . 1 . . . . 39 E CA . 16309 1 141 . 1 1 39 39 GLU CB C 13 29.441 0.15 . 1 . . . . 39 E CB . 16309 1 142 . 1 1 39 39 GLU N N 15 128.629 0.30 . 1 . . . . 39 E N . 16309 1 143 . 1 1 40 40 ILE H H 1 9.636 0.01 . 1 . . . . 40 I HN . 16309 1 144 . 1 1 40 40 ILE CA C 13 58.308 0.15 . 1 . . . . 40 I CA . 16309 1 145 . 1 1 40 40 ILE CB C 13 37.382 0.15 . 1 . . . . 40 I CB . 16309 1 146 . 1 1 40 40 ILE N N 15 125.973 0.30 . 1 . . . . 40 I N . 16309 1 147 . 1 1 41 41 GLN H H 1 9.253 0.01 . 1 . . . . 41 Q HN . 16309 1 148 . 1 1 41 41 GLN CA C 13 52.020 0.15 . 1 . . . . 41 Q CA . 16309 1 149 . 1 1 41 41 GLN CB C 13 28.675 0.15 . 1 . . . . 41 Q CB . 16309 1 150 . 1 1 41 41 GLN N N 15 128.098 0.30 . 1 . . . . 41 Q N . 16309 1 151 . 1 1 42 42 GLN H H 1 8.226 0.01 . 1 . . . . 42 Q HN . 16309 1 152 . 1 1 42 42 GLN CA C 13 51.100 0.15 . 1 . . . . 42 Q CA . 16309 1 153 . 1 1 42 42 GLN CB C 13 27.564 0.15 . 1 . . . . 42 Q CB . 16309 1 154 . 1 1 42 42 GLN N N 15 126.504 0.30 . 1 . . . . 42 Q N . 16309 1 155 . 1 1 43 43 LYS H H 1 8.805 0.01 . 1 . . . . 43 K HN . 16309 1 156 . 1 1 43 43 LYS CA C 13 52.686 0.15 . 1 . . . . 43 K CA . 16309 1 157 . 1 1 43 43 LYS CB C 13 30.458 0.15 . 1 . . . . 43 K CB . 16309 1 158 . 1 1 43 43 LYS N N 15 130.223 0.30 . 1 . . . . 43 K N . 16309 1 159 . 1 1 44 44 GLY H H 1 8.915 0.01 . 1 . . . . 44 G HN . 16309 1 160 . 1 1 44 44 GLY CA C 13 44.817 0.15 . 1 . . . . 44 G CA . 16309 1 161 . 1 1 44 44 GLY N N 15 118.003 0.30 . 1 . . . . 44 G N . 16309 1 162 . 1 1 45 45 ASP H H 1 8.837 0.01 . 1 . . . . 45 D HN . 16309 1 163 . 1 1 45 45 ASP CA C 13 51.844 0.15 . 1 . . . . 45 D CA . 16309 1 164 . 1 1 45 45 ASP CB C 13 38.535 0.15 . 1 . . . . 45 D CB . 16309 1 165 . 1 1 45 45 ASP N N 15 128.089 0.30 . 1 . . . . 45 D N . 16309 1 166 . 1 1 46 46 ASP H H 1 8.024 0.01 . 1 . . . . 46 D HN . 16309 1 167 . 1 1 46 46 ASP CA C 13 51.702 0.15 . 1 . . . . 46 D CA . 16309 1 168 . 1 1 46 46 ASP CB C 13 38.860 0.15 . 1 . . . . 46 D CB . 16309 1 169 . 1 1 46 46 ASP N N 15 120.660 0.30 . 1 . . . . 46 D N . 16309 1 170 . 1 1 47 47 PHE H H 1 9.275 0.01 . 1 . . . . 47 F HN . 16309 1 171 . 1 1 47 47 PHE CA C 13 53.865 0.15 . 1 . . . . 47 F CA . 16309 1 172 . 1 1 47 47 PHE CB C 13 41.000 0.15 . 1 . . . . 47 F CB . 16309 1 173 . 1 1 47 47 PHE N N 15 122.254 0.30 . 1 . . . . 47 F N . 16309 1 174 . 1 1 48 48 VAL H H 1 8.516 0.01 . 1 . . . . 48 V HN . 16309 1 175 . 1 1 48 48 VAL CA C 13 59.924 0.15 . 1 . . . . 48 V CA . 16309 1 176 . 1 1 48 48 VAL CB C 13 31.902 0.15 . 1 . . . . 48 V CB . 16309 1 177 . 1 1 48 48 VAL N N 15 121.722 0.30 . 1 . . . . 48 V N . 16309 1 178 . 1 1 49 49 VAL H H 1 9.314 0.01 . 1 . . . . 49 V HN . 16309 1 179 . 1 1 49 49 VAL CA C 13 58.417 0.15 . 1 . . . . 49 V CA . 16309 1 180 . 1 1 49 49 VAL CB C 13 31.925 0.15 . 1 . . . . 49 V CB . 16309 1 181 . 1 1 49 49 VAL N N 15 127.567 0.30 . 1 . . . . 49 V N . 16309 1 182 . 1 1 50 50 THR H H 1 9.800 0.01 . 1 . . . . 50 T HN . 16309 1 183 . 1 1 50 50 THR CA C 13 58.881 0.15 . 1 . . . . 50 T CA . 16309 1 184 . 1 1 50 50 THR CB C 13 67.888 0.15 . 1 . . . . 50 T CB . 16309 1 185 . 1 1 50 50 THR N N 15 129.161 0.30 . 1 . . . . 50 T N . 16309 1 186 . 1 1 51 51 SER H H 1 9.150 0.01 . 1 . . . . 51 S HN . 16309 1 187 . 1 1 51 51 SER CA C 13 54.095 0.15 . 1 . . . . 51 S CA . 16309 1 188 . 1 1 51 51 SER CB C 13 61.679 0.15 . 1 . . . . 51 S CB . 16309 1 189 . 1 1 51 51 SER N N 15 122.254 0.30 . 1 . . . . 51 S N . 16309 1 190 . 1 1 52 52 LYS H H 1 9.343 0.01 . 1 . . . . 52 K HN . 16309 1 191 . 1 1 52 52 LYS CA C 13 53.282 0.15 . 1 . . . . 52 K CA . 16309 1 192 . 1 1 52 52 LYS CB C 13 33.483 0.15 . 1 . . . . 52 K CB . 16309 1 193 . 1 1 52 52 LYS N N 15 126.504 0.30 . 1 . . . . 52 K N . 16309 1 194 . 1 1 53 53 THR H H 1 8.970 0.01 . 1 . . . . 53 T HN . 16309 1 195 . 1 1 53 53 THR CA C 13 56.261 0.15 . 1 . . . . 53 T CA . 16309 1 196 . 1 1 53 53 THR CB C 13 65.647 0.15 . 1 . . . . 53 T CB . 16309 1 197 . 1 1 53 53 THR N N 15 116.650 0.30 . 1 . . . . 53 T N . 16309 1 198 . 1 1 54 54 PRO CA C 13 63.101 0.15 . 1 . . . . 54 P CA . 16309 1 199 . 1 1 54 54 PRO CB C 13 30.109 0.15 . 1 . . . . 54 P CB . 16309 1 200 . 1 1 55 55 ARG H H 1 8.241 0.01 . 1 . . . . 55 R HN . 16309 1 201 . 1 1 55 55 ARG CA C 13 54.244 0.15 . 1 . . . . 55 R CA . 16309 1 202 . 1 1 55 55 ARG CB C 13 30.109 0.15 . 1 . . . . 55 R CB . 16309 1 203 . 1 1 55 55 ARG N N 15 112.690 0.30 . 1 . . . . 55 R N . 16309 1 204 . 1 1 56 56 GLN H H 1 7.679 0.01 . 1 . . . . 56 Q HN . 16309 1 205 . 1 1 56 56 GLN CA C 13 52.703 0.15 . 1 . . . . 56 Q CA . 16309 1 206 . 1 1 56 56 GLN CB C 13 30.169 0.15 . 1 . . . . 56 Q CB . 16309 1 207 . 1 1 56 56 GLN N N 15 116.409 0.30 . 1 . . . . 56 Q N . 16309 1 208 . 1 1 57 57 THR H H 1 8.483 0.01 . 1 . . . . 57 T HN . 16309 1 209 . 1 1 57 57 THR CA C 13 58.994 0.15 . 1 . . . . 57 T CA . 16309 1 210 . 1 1 57 57 THR CB C 13 68.679 0.15 . 1 . . . . 57 T CB . 16309 1 211 . 1 1 57 57 THR N N 15 118.003 0.30 . 1 . . . . 57 T N . 16309 1 212 . 1 1 58 58 VAL H H 1 8.900 0.01 . 1 . . . . 58 V HN . 16309 1 213 . 1 1 58 58 VAL CA C 13 58.753 0.15 . 1 . . . . 58 V CA . 16309 1 214 . 1 1 58 58 VAL CB C 13 32.557 0.15 . 1 . . . . 58 V CB . 16309 1 215 . 1 1 58 58 VAL N N 15 125.973 0.30 . 1 . . . . 58 V N . 16309 1 216 . 1 1 59 59 THR H H 1 8.960 0.01 . 1 . . . . 59 T HN . 16309 1 217 . 1 1 59 59 THR CA C 13 59.350 0.15 . 1 . . . . 59 T CA . 16309 1 218 . 1 1 59 59 THR CB C 13 67.936 0.15 . 1 . . . . 59 T CB . 16309 1 219 . 1 1 59 59 THR N N 15 127.035 0.30 . 1 . . . . 59 T N . 16309 1 220 . 1 1 60 60 ASN H H 1 9.134 0.01 . 1 . . . . 60 N HN . 16309 1 221 . 1 1 60 60 ASN CA C 13 50.349 0.15 . 1 . . . . 60 N CA . 16309 1 222 . 1 1 60 60 ASN CB C 13 41.449 0.15 . 1 . . . . 60 N CB . 16309 1 223 . 1 1 60 60 ASN N N 15 124.900 0.30 . 1 . . . . 60 N N . 16309 1 224 . 1 1 61 61 SER H H 1 8.846 0.01 . 1 . . . . 61 S HN . 16309 1 225 . 1 1 61 61 SER CA C 13 54.162 0.15 . 1 . . . . 61 S CA . 16309 1 226 . 1 1 61 61 SER CB C 13 62.835 0.15 . 1 . . . . 61 S CB . 16309 1 227 . 1 1 61 61 SER N N 15 116.402 0.30 . 1 . . . . 61 S N . 16309 1 228 . 1 1 62 62 PHE H H 1 8.243 0.01 . 1 . . . . 62 F HN . 16309 1 229 . 1 1 62 62 PHE CA C 13 54.011 0.15 . 1 . . . . 62 F CA . 16309 1 230 . 1 1 62 62 PHE CB C 13 37.526 0.15 . 1 . . . . 62 F CB . 16309 1 231 . 1 1 62 62 PHE N N 15 118.000 0.30 . 1 . . . . 62 F N . 16309 1 232 . 1 1 63 63 THR H H 1 9.656 0.01 . 1 . . . . 63 T HN . 16309 1 233 . 1 1 63 63 THR CA C 13 58.286 0.15 . 1 . . . . 63 T CA . 16309 1 234 . 1 1 63 63 THR CB C 13 69.101 0.15 . 1 . . . . 63 T CB . 16309 1 235 . 1 1 63 63 THR N N 15 120.128 0.30 . 1 . . . . 63 T N . 16309 1 236 . 1 1 64 64 LEU H H 1 9.217 0.01 . 1 . . . . 64 L HN . 16309 1 237 . 1 1 64 64 LEU CA C 13 53.624 0.15 . 1 . . . . 64 L CA . 16309 1 238 . 1 1 64 64 LEU CB C 13 38.622 0.15 . 1 . . . . 64 L CB . 16309 1 239 . 1 1 64 64 LEU N N 15 127.035 0.30 . 1 . . . . 64 L N . 16309 1 240 . 1 1 65 65 GLY H H 1 9.098 0.01 . 1 . . . . 65 G HN . 16309 1 241 . 1 1 65 65 GLY CA C 13 43.087 0.15 . 1 . . . . 65 G CA . 16309 1 242 . 1 1 65 65 GLY N N 15 107.377 0.30 . 1 . . . . 65 G N . 16309 1 243 . 1 1 66 66 LYS H H 1 7.924 0.01 . 1 . . . . 66 K HN . 16309 1 244 . 1 1 66 66 LYS CB C 13 31.875 0.15 . 1 . . . . 66 K CB . 16309 1 245 . 1 1 66 66 LYS N N 15 121.191 0.30 . 1 . . . . 66 K N . 16309 1 246 . 1 1 67 67 GLU H H 1 8.916 0.01 . 1 . . . . 67 E HN . 16309 1 247 . 1 1 67 67 GLU CA C 13 56.444 0.15 . 1 . . . . 67 E CA . 16309 1 248 . 1 1 67 67 GLU CB C 13 27.730 0.15 . 1 . . . . 67 E CB . 16309 1 249 . 1 1 67 67 GLU N N 15 130.223 0.30 . 1 . . . . 67 E N . 16309 1 250 . 1 1 68 68 ALA H H 1 8.660 0.01 . 1 . . . . 68 A HN . 16309 1 251 . 1 1 68 68 ALA CA C 13 48.267 0.15 . 1 . . . . 68 A CA . 16309 1 252 . 1 1 68 68 ALA CB C 13 19.620 0.15 . 1 . . . . 68 A CB . 16309 1 253 . 1 1 68 68 ALA N N 15 131.286 0.30 . 1 . . . . 68 A N . 16309 1 254 . 1 1 69 69 ASP H H 1 8.323 0.01 . 1 . . . . 69 D HN . 16309 1 255 . 1 1 69 69 ASP CA C 13 52.010 0.15 . 1 . . . . 69 D CA . 16309 1 256 . 1 1 69 69 ASP CB C 13 39.214 0.15 . 1 . . . . 69 D CB . 16309 1 257 . 1 1 69 69 ASP N N 15 120.128 0.30 . 1 . . . . 69 D N . 16309 1 258 . 1 1 70 70 ILE H H 1 8.940 0.01 . 1 . . . . 70 I HN . 16309 1 259 . 1 1 70 70 ILE CA C 13 54.820 0.15 . 1 . . . . 70 I CA . 16309 1 260 . 1 1 70 70 ILE CB C 13 36.662 0.15 . 1 . . . . 70 I CB . 16309 1 261 . 1 1 70 70 ILE N N 15 125.800 0.30 . 1 . . . . 70 I N . 16309 1 262 . 1 1 71 71 THR H H 1 9.408 0.01 . 1 . . . . 71 T HN . 16309 1 263 . 1 1 71 71 THR CA C 13 58.440 0.15 . 1 . . . . 71 T CA . 16309 1 264 . 1 1 71 71 THR CB C 13 67.542 0.15 . 1 . . . . 71 T CB . 16309 1 265 . 1 1 71 71 THR N N 15 123.847 0.30 . 1 . . . . 71 T N . 16309 1 266 . 1 1 72 72 THR H H 1 8.553 0.01 . 1 . . . . 72 T HN . 16309 1 267 . 1 1 72 72 THR CA C 13 57.826 0.15 . 1 . . . . 72 T CA . 16309 1 268 . 1 1 72 72 THR CB C 13 68.228 0.15 . 1 . . . . 72 T CB . 16309 1 269 . 1 1 72 72 THR N N 15 115.878 0.30 . 1 . . . . 72 T N . 16309 1 270 . 1 1 73 73 MET H H 1 10.317 0.01 . 1 . . . . 73 M HN . 16309 1 271 . 1 1 73 73 MET CA C 13 56.213 0.15 . 1 . . . . 73 M CA . 16309 1 272 . 1 1 73 73 MET CB C 13 31.811 0.15 . 1 . . . . 73 M CB . 16309 1 273 . 1 1 73 73 MET N N 15 120.128 0.30 . 1 . . . . 73 M N . 16309 1 274 . 1 1 74 74 ASP H H 1 8.677 0.01 . 1 . . . . 74 D HN . 16309 1 275 . 1 1 74 74 ASP CA C 13 50.262 0.15 . 1 . . . . 74 D CA . 16309 1 276 . 1 1 74 74 ASP CB C 13 35.932 0.15 . 1 . . . . 74 D CB . 16309 1 277 . 1 1 74 74 ASP N N 15 112.690 0.30 . 1 . . . . 74 D N . 16309 1 278 . 1 1 75 75 GLY H H 1 7.570 0.01 . 1 . . . . 75 G HN . 16309 1 279 . 1 1 75 75 GLY CA C 13 43.575 0.15 . 1 . . . . 75 G CA . 16309 1 280 . 1 1 75 75 GLY N N 15 107.908 0.30 . 1 . . . . 75 G N . 16309 1 281 . 1 1 76 76 LYS H H 1 8.122 0.01 . 1 . . . . 76 K HN . 16309 1 282 . 1 1 76 76 LYS CA C 13 53.176 0.15 . 1 . . . . 76 K CA . 16309 1 283 . 1 1 76 76 LYS CB C 13 30.930 0.15 . 1 . . . . 76 K CB . 16309 1 284 . 1 1 76 76 LYS N N 15 120.660 0.30 . 1 . . . . 76 K N . 16309 1 285 . 1 1 77 77 LYS H H 1 8.040 0.01 . 1 . . . . 77 K HN . 16309 1 286 . 1 1 77 77 LYS CA C 13 52.014 0.15 . 1 . . . . 77 K CA . 16309 1 287 . 1 1 77 77 LYS CB C 13 30.586 0.15 . 1 . . . . 77 K CB . 16309 1 288 . 1 1 77 77 LYS N N 15 119.597 0.30 . 1 . . . . 77 K N . 16309 1 289 . 1 1 78 78 LEU H H 1 9.034 0.01 . 1 . . . . 78 L HN . 16309 1 290 . 1 1 78 78 LEU CA C 13 50.760 0.15 . 1 . . . . 78 L CA . 16309 1 291 . 1 1 78 78 LEU CB C 13 42.840 0.15 . 1 . . . . 78 L CB . 16309 1 292 . 1 1 78 78 LEU N N 15 123.847 0.30 . 1 . . . . 78 L N . 16309 1 293 . 1 1 79 79 LYS H H 1 8.209 0.01 . 1 . . . . 79 K HN . 16309 1 294 . 1 1 79 79 LYS CA C 13 52.074 0.15 . 1 . . . . 79 K CA . 16309 1 295 . 1 1 79 79 LYS CB C 13 33.752 0.15 . 1 . . . . 79 K CB . 16309 1 296 . 1 1 79 79 LYS N N 15 119.597 0.30 . 1 . . . . 79 K N . 16309 1 297 . 1 1 80 80 CYS H H 1 8.385 0.01 . 1 . . . . 80 C HN . 16309 1 298 . 1 1 80 80 CYS CA C 13 54.040 0.15 . 1 . . . . 80 C CA . 16309 1 299 . 1 1 80 80 CYS CB C 13 43.600 0.15 . 1 . . . . 80 C CB . 16309 1 300 . 1 1 80 80 CYS N N 15 116.970 0.30 . 1 . . . . 80 C N . 16309 1 301 . 1 1 81 81 THR H H 1 8.740 0.01 . 1 . . . . 81 T HN . 16309 1 302 . 1 1 81 81 THR CA C 13 59.610 0.15 . 1 . . . . 81 T CA . 16309 1 303 . 1 1 81 81 THR CB C 13 65.340 0.15 . 1 . . . . 81 T CB . 16309 1 304 . 1 1 81 81 THR N N 15 124.000 0.30 . 1 . . . . 81 T N . 16309 1 305 . 1 1 82 82 VAL H H 1 9.513 0.01 . 1 . . . . 82 V HN . 16309 1 306 . 1 1 82 82 VAL CA C 13 58.923 0.15 . 1 . . . . 82 V CA . 16309 1 307 . 1 1 82 82 VAL CB C 13 28.542 0.15 . 1 . . . . 82 V CB . 16309 1 308 . 1 1 82 82 VAL N N 15 132.349 0.30 . 1 . . . . 82 V N . 16309 1 309 . 1 1 83 83 HIS H H 1 8.653 0.01 . 1 . . . . 83 H HN . 16309 1 310 . 1 1 83 83 HIS CA C 13 52.337 0.15 . 1 . . . . 83 H CA . 16309 1 311 . 1 1 83 83 HIS CB C 13 30.919 0.15 . 1 . . . . 83 H CB . 16309 1 312 . 1 1 83 83 HIS N N 15 123.847 0.30 . 1 . . . . 83 H N . 16309 1 313 . 1 1 84 84 LEU H H 1 8.766 0.01 . 1 . . . . 84 L HN . 16309 1 314 . 1 1 84 84 LEU CA C 13 50.925 0.15 . 1 . . . . 84 L CA . 16309 1 315 . 1 1 84 84 LEU CB C 13 41.480 0.15 . 1 . . . . 84 L CB . 16309 1 316 . 1 1 84 84 LEU N N 15 122.254 0.30 . 1 . . . . 84 L N . 16309 1 317 . 1 1 85 85 ALA H H 1 9.242 0.01 . 1 . . . . 85 A HN . 16309 1 318 . 1 1 85 85 ALA CA C 13 48.702 0.15 . 1 . . . . 85 A CA . 16309 1 319 . 1 1 85 85 ALA CB C 13 18.074 0.15 . 1 . . . . 85 A CB . 16309 1 320 . 1 1 85 85 ALA N N 15 129.692 0.30 . 1 . . . . 85 A N . 16309 1 321 . 1 1 86 86 ASN CA C 13 51.410 0.15 . 1 . . . . 86 N CA . 16309 1 322 . 1 1 86 86 ASN CB C 13 34.570 0.15 . 1 . . . . 86 N CB . 16309 1 323 . 1 1 87 87 GLY H H 1 8.583 0.01 . 1 . . . . 87 G HN . 16309 1 324 . 1 1 87 87 GLY CA C 13 42.984 0.15 . 1 . . . . 87 G CA . 16309 1 325 . 1 1 87 87 GLY N N 15 103.126 0.30 . 1 . . . . 87 G N . 16309 1 326 . 1 1 88 88 LYS H H 1 7.833 0.01 . 1 . . . . 88 K HN . 16309 1 327 . 1 1 88 88 LYS CA C 13 52.338 0.15 . 1 . . . . 88 K CA . 16309 1 328 . 1 1 88 88 LYS CB C 13 31.754 0.15 . 1 . . . . 88 K CB . 16309 1 329 . 1 1 88 88 LYS N N 15 120.128 0.30 . 1 . . . . 88 K N . 16309 1 330 . 1 1 89 89 LEU H H 1 8.970 0.01 . 1 . . . . 89 L HN . 16309 1 331 . 1 1 89 89 LEU CA C 13 51.788 0.15 . 1 . . . . 89 L CA . 16309 1 332 . 1 1 89 89 LEU CB C 13 41.074 0.15 . 1 . . . . 89 L CB . 16309 1 333 . 1 1 89 89 LEU N N 15 124.900 0.30 . 1 . . . . 89 L N . 16309 1 334 . 1 1 90 90 VAL H H 1 8.963 0.01 . 1 . . . . 90 V HN . 16309 1 335 . 1 1 90 90 VAL CA C 13 57.818 0.15 . 1 . . . . 90 V CA . 16309 1 336 . 1 1 90 90 VAL CB C 13 33.276 0.15 . 1 . . . . 90 V CB . 16309 1 337 . 1 1 90 90 VAL N N 15 121.722 0.30 . 1 . . . . 90 V N . 16309 1 338 . 1 1 91 91 CYS H H 1 8.860 0.01 . 1 . . . . 91 C HN . 16309 1 339 . 1 1 91 91 CYS CA C 13 58.400 0.15 . 1 . . . . 91 C CA . 16309 1 340 . 1 1 91 91 CYS CB C 13 39.930 0.15 . 1 . . . . 91 C CB . 16309 1 341 . 1 1 91 91 CYS N N 15 128.600 0.30 . 1 . . . . 91 C N . 16309 1 342 . 1 1 92 92 LYS CA C 13 52.504 0.15 . 1 . . . . 92 K CA . 16309 1 343 . 1 1 92 92 LYS CB C 13 32.995 0.15 . 1 . . . . 92 K CB . 16309 1 344 . 1 1 92 92 LYS N N 15 128.600 0.30 . 1 . . . . 92 K N . 16309 1 345 . 1 1 93 93 SER H H 1 8.488 0.01 . 1 . . . . 93 S HN . 16309 1 346 . 1 1 93 93 SER CA C 13 52.762 0.15 . 1 . . . . 93 S CA . 16309 1 347 . 1 1 93 93 SER CB C 13 63.360 0.15 . 1 . . . . 93 S CB . 16309 1 348 . 1 1 93 93 SER N N 15 119.597 0.30 . 1 . . . . 93 S N . 16309 1 349 . 1 1 94 94 GLU H H 1 9.148 0.01 . 1 . . . . 94 E HN . 16309 1 350 . 1 1 94 94 GLU CA C 13 56.210 0.15 . 1 . . . . 94 E CA . 16309 1 351 . 1 1 94 94 GLU CB C 13 26.690 0.15 . 1 . . . . 94 E CB . 16309 1 352 . 1 1 94 94 GLU N N 15 128.780 0.30 . 1 . . . . 94 E N . 16309 1 353 . 1 1 95 95 LYS H H 1 8.154 0.01 . 1 . . . . 95 K HN . 16309 1 354 . 1 1 95 95 LYS CA C 13 53.000 0.15 . 1 . . . . 95 K CA . 16309 1 355 . 1 1 95 95 LYS CB C 13 32.257 0.15 . 1 . . . . 95 K CB . 16309 1 356 . 1 1 95 95 LYS N N 15 114.812 0.30 . 1 . . . . 95 K N . 16309 1 357 . 1 1 96 96 PHE H H 1 6.936 0.01 . 1 . . . . 96 F HN . 16309 1 358 . 1 1 96 96 PHE CA C 13 52.982 0.15 . 1 . . . . 96 F CA . 16309 1 359 . 1 1 96 96 PHE CB C 13 40.344 0.15 . 1 . . . . 96 F CB . 16309 1 360 . 1 1 96 96 PHE N N 15 113.221 0.30 . 1 . . . . 96 F N . 16309 1 361 . 1 1 97 97 SER H H 1 8.800 0.01 . 1 . . . . 97 S HN . 16309 1 362 . 1 1 97 97 SER CA C 13 54.800 0.15 . 1 . . . . 97 S CA . 16309 1 363 . 1 1 97 97 SER CB C 13 62.870 0.15 . 1 . . . . 97 S CB . 16309 1 364 . 1 1 97 97 SER N N 15 112.588 0.30 . 1 . . . . 97 S N . 16309 1 365 . 1 1 98 98 HIS H H 1 9.159 0.01 . 1 . . . . 98 H HN . 16309 1 366 . 1 1 98 98 HIS CA C 13 54.470 0.15 . 1 . . . . 98 H CA . 16309 1 367 . 1 1 98 98 HIS CB C 13 32.990 0.15 . 1 . . . . 98 H CB . 16309 1 368 . 1 1 98 98 HIS N N 15 129.063 0.30 . 1 . . . . 98 H N . 16309 1 369 . 1 1 99 99 GLU H H 1 7.989 0.01 . 1 . . . . 99 E HN . 16309 1 370 . 1 1 99 99 GLU CA C 13 52.094 0.15 . 1 . . . . 99 E CA . 16309 1 371 . 1 1 99 99 GLU CB C 13 31.622 0.15 . 1 . . . . 99 E CB . 16309 1 372 . 1 1 99 99 GLU N N 15 125.097 0.30 . 1 . . . . 99 E N . 16309 1 373 . 1 1 101 101 GLU H H 1 8.867 0.01 . 1 . . . . 101 E HN . 16309 1 374 . 1 1 101 101 GLU CA C 13 52.000 0.15 . 1 . . . . 101 E CA . 16309 1 375 . 1 1 101 101 GLU CB C 13 32.150 0.15 . 1 . . . . 101 E CB . 16309 1 376 . 1 1 101 101 GLU N N 15 125.052 0.30 . 1 . . . . 101 E N . 16309 1 377 . 1 1 102 102 VAL H H 1 8.740 0.01 . 1 . . . . 102 V HN . 16309 1 378 . 1 1 102 102 VAL CA C 13 58.833 0.15 . 1 . . . . 102 V CA . 16309 1 379 . 1 1 102 102 VAL CB C 13 31.537 0.15 . 1 . . . . 102 V CB . 16309 1 380 . 1 1 102 102 VAL N N 15 124.910 0.30 . 1 . . . . 102 V N . 16309 1 381 . 1 1 103 103 LYS H H 1 8.922 0.01 . 1 . . . . 103 K HN . 16309 1 382 . 1 1 103 103 LYS CA C 13 52.383 0.15 . 1 . . . . 103 K CA . 16309 1 383 . 1 1 103 103 LYS CB C 13 31.044 0.15 . 1 . . . . 103 K CB . 16309 1 384 . 1 1 103 103 LYS N N 15 129.161 0.30 . 1 . . . . 103 K N . 16309 1 385 . 1 1 104 104 GLY H H 1 9.398 0.01 . 1 . . . . 104 G HN . 16309 1 386 . 1 1 104 104 GLY CA C 13 44.968 0.15 . 1 . . . . 104 G CA . 16309 1 387 . 1 1 104 104 GLY N N 15 119.535 0.30 . 1 . . . . 104 G N . 16309 1 388 . 1 1 105 105 ASN CA C 13 50.330 0.15 . 1 . . . . 105 N CA . 16309 1 389 . 1 1 105 105 ASN CB C 13 35.930 0.15 . 1 . . . . 105 N CB . 16309 1 390 . 1 1 106 106 GLU H H 1 8.064 0.01 . 1 . . . . 106 E HN . 16309 1 391 . 1 1 106 106 GLU CA C 13 52.788 0.15 . 1 . . . . 106 E CA . 16309 1 392 . 1 1 106 106 GLU CB C 13 30.590 0.15 . 1 . . . . 106 E CB . 16309 1 393 . 1 1 106 106 GLU N N 15 120.128 0.30 . 1 . . . . 106 E N . 16309 1 394 . 1 1 107 107 MET H H 1 8.882 0.01 . 1 . . . . 107 M HN . 16309 1 395 . 1 1 107 107 MET CA C 13 51.087 0.15 . 1 . . . . 107 M CA . 16309 1 396 . 1 1 107 107 MET CB C 13 33.766 0.15 . 1 . . . . 107 M CB . 16309 1 397 . 1 1 107 107 MET N N 15 123.847 0.30 . 1 . . . . 107 M N . 16309 1 398 . 1 1 108 108 VAL H H 1 9.022 0.01 . 1 . . . . 108 V HN . 16309 1 399 . 1 1 108 108 VAL CA C 13 58.737 0.15 . 1 . . . . 108 V CA . 16309 1 400 . 1 1 108 108 VAL CB C 13 32.730 0.15 . 1 . . . . 108 V CB . 16309 1 401 . 1 1 108 108 VAL N N 15 126.504 0.30 . 1 . . . . 108 V N . 16309 1 402 . 1 1 109 109 GLU H H 1 9.110 0.01 . 1 . . . . 109 E HN . 16309 1 403 . 1 1 109 109 GLU CA C 13 51.656 0.15 . 1 . . . . 109 E CA . 16309 1 404 . 1 1 109 109 GLU CB C 13 31.400 0.15 . 1 . . . . 109 E CB . 16309 1 405 . 1 1 109 109 GLU N N 15 129.161 0.30 . 1 . . . . 109 E N . 16309 1 406 . 1 1 110 110 THR H H 1 8.836 0.01 . 1 . . . . 110 T HN . 16309 1 407 . 1 1 110 110 THR CA C 13 59.140 0.15 . 1 . . . . 110 T CA . 16309 1 408 . 1 1 110 110 THR CB C 13 66.743 0.15 . 1 . . . . 110 T CB . 16309 1 409 . 1 1 110 110 THR N N 15 120.660 0.30 . 1 . . . . 110 T N . 16309 1 410 . 1 1 111 111 ILE H H 1 9.349 0.01 . 1 . . . . 111 I HN . 16309 1 411 . 1 1 111 111 ILE CA C 13 57.502 0.15 . 1 . . . . 111 I CA . 16309 1 412 . 1 1 111 111 ILE CB C 13 37.397 0.15 . 1 . . . . 111 I CB . 16309 1 413 . 1 1 111 111 ILE N N 15 130.223 0.30 . 1 . . . . 111 I N . 16309 1 414 . 1 1 112 112 THR H H 1 9.475 0.01 . 1 . . . . 112 T HN . 16309 1 415 . 1 1 112 112 THR CA C 13 58.384 0.15 . 1 . . . . 112 T CA . 16309 1 416 . 1 1 112 112 THR CB C 13 68.256 0.15 . 1 . . . . 112 T CB . 16309 1 417 . 1 1 112 112 THR N N 15 122.785 0.30 . 1 . . . . 112 T N . 16309 1 418 . 1 1 113 113 PHE H H 1 9.120 0.01 . 1 . . . . 113 F HN . 16309 1 419 . 1 1 113 113 PHE CA C 13 55.881 0.15 . 1 . . . . 113 F CA . 16309 1 420 . 1 1 113 113 PHE CB C 13 40.953 0.15 . 1 . . . . 113 F CB . 16309 1 421 . 1 1 113 113 PHE N N 15 127.035 0.30 . 1 . . . . 113 F N . 16309 1 422 . 1 1 114 114 GLY H H 1 8.357 0.01 . 1 . . . . 114 G HN . 16309 1 423 . 1 1 114 114 GLY CA C 13 44.554 0.15 . 1 . . . . 114 G CA . 16309 1 424 . 1 1 114 114 GLY N N 15 116.940 0.30 . 1 . . . . 114 G N . 16309 1 425 . 1 1 115 115 GLY H H 1 8.527 0.01 . 1 . . . . 115 G HN . 16309 1 426 . 1 1 115 115 GLY CA C 13 42.257 0.15 . 1 . . . . 115 G CA . 16309 1 427 . 1 1 115 115 GLY N N 15 105.251 0.30 . 1 . . . . 115 G N . 16309 1 428 . 1 1 116 116 VAL H H 1 8.140 0.01 . 1 . . . . 116 V HN . 16309 1 429 . 1 1 116 116 VAL CA C 13 59.554 0.15 . 1 . . . . 116 V CA . 16309 1 430 . 1 1 116 116 VAL CB C 13 30.977 0.15 . 1 . . . . 116 V CB . 16309 1 431 . 1 1 116 116 VAL N N 15 124.379 0.30 . 1 . . . . 116 V N . 16309 1 432 . 1 1 117 117 THR H H 1 8.736 0.01 . 1 . . . . 117 T HN . 16309 1 433 . 1 1 117 117 THR CA C 13 59.411 0.15 . 1 . . . . 117 T CA . 16309 1 434 . 1 1 117 117 THR CB C 13 67.847 0.15 . 1 . . . . 117 T CB . 16309 1 435 . 1 1 117 117 THR N N 15 124.379 0.30 . 1 . . . . 117 T N . 16309 1 436 . 1 1 118 118 LEU H H 1 9.565 0.01 . 1 . . . . 118 L HN . 16309 1 437 . 1 1 118 118 LEU CA C 13 50.682 0.15 . 1 . . . . 118 L CA . 16309 1 438 . 1 1 118 118 LEU CB C 13 41.645 0.15 . 1 . . . . 118 L CB . 16309 1 439 . 1 1 118 118 LEU N N 15 132.349 0.30 . 1 . . . . 118 L N . 16309 1 440 . 1 1 119 119 ILE H H 1 7.734 0.01 . 1 . . . . 119 I HN . 16309 1 441 . 1 1 119 119 ILE CA C 13 56.882 0.15 . 1 . . . . 119 I CA . 16309 1 442 . 1 1 119 119 ILE CB C 13 36.842 0.15 . 1 . . . . 119 I CB . 16309 1 443 . 1 1 119 119 ILE N N 15 124.910 0.30 . 1 . . . . 119 I N . 16309 1 444 . 1 1 120 120 ARG H H 1 9.418 0.01 . 1 . . . . 120 R HN . 16309 1 445 . 1 1 120 120 ARG CA C 13 52.410 0.15 . 1 . . . . 120 R CA . 16309 1 446 . 1 1 120 120 ARG CB C 13 31.850 0.15 . 1 . . . . 120 R CB . 16309 1 447 . 1 1 120 120 ARG N N 15 127.567 0.30 . 1 . . . . 120 R N . 16309 1 448 . 1 1 121 121 ARG H H 1 9.097 0.01 . 1 . . . . 121 R HN . 16309 1 449 . 1 1 121 121 ARG CA C 13 52.484 0.15 . 1 . . . . 121 R CA . 16309 1 450 . 1 1 121 121 ARG CB C 13 29.128 0.15 . 1 . . . . 121 R CB . 16309 1 451 . 1 1 121 121 ARG N N 15 127.035 0.30 . 1 . . . . 121 R N . 16309 1 452 . 1 1 122 122 SER H H 1 9.285 0.01 . 1 . . . . 122 S HN . 16309 1 453 . 1 1 122 122 SER CA C 13 55.488 0.15 . 1 . . . . 122 S CA . 16309 1 454 . 1 1 122 122 SER CB C 13 64.103 0.15 . 1 . . . . 122 S CB . 16309 1 455 . 1 1 122 122 SER N N 15 118.003 0.30 . 1 . . . . 122 S N . 16309 1 456 . 1 1 123 123 LYS H H 1 8.658 0.01 . 1 . . . . 123 K HN . 16309 1 457 . 1 1 123 123 LYS CA C 13 51.057 0.15 . 1 . . . . 123 K CA . 16309 1 458 . 1 1 123 123 LYS CB C 13 33.543 0.15 . 1 . . . . 123 K CB . 16309 1 459 . 1 1 123 123 LYS N N 15 120.660 0.30 . 1 . . . . 123 K N . 16309 1 460 . 1 1 124 124 ARG H H 1 8.168 0.01 . 1 . . . . 124 R HN . 16309 1 461 . 1 1 124 124 ARG CA C 13 54.242 0.15 . 1 . . . . 124 R CA . 16309 1 462 . 1 1 124 124 ARG CB C 13 27.812 0.15 . 1 . . . . 124 R CB . 16309 1 463 . 1 1 124 124 ARG N N 15 124.910 0.30 . 1 . . . . 124 R N . 16309 1 464 . 1 1 125 125 VAL H H 1 8.216 0.01 . 1 . . . . 125 V HN . 16309 1 465 . 1 1 125 125 VAL CA C 13 60.958 0.15 . 1 . . . . 125 V CA . 16309 1 466 . 1 1 125 125 VAL CB C 13 30.498 0.15 . 1 . . . . 125 V CB . 16309 1 467 . 1 1 125 125 VAL N N 15 128.628 0.30 . 1 . . . . 125 V N . 16309 1 stop_ save_