data_27136 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27136 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for T94T variant of human liver FABP in complex with glycocholic acid ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-06-12 _Entry.Accession_date 2017-06-12 _Entry.Last_release_date 2017-06-13 _Entry.Original_release_date 2017-06-13 _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 Mariapina D'Onofrio . . . . 27136 2 'Carlo Giorgio' Barracchia . . . . 27136 3 Andrea Bortot . . . . 27136 4 Francesca Munari . . . . 27136 5 Serena Zanzoni . . . . 27136 6 Michael Assfalg . . . . 27136 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27136 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 233 27136 '15N chemical shifts' 126 27136 '1H chemical shifts' 126 27136 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 . . 2017-10-05 2017-06-12 update BMRB 'update entry citation' 27136 1 . . 2017-07-06 2017-06-12 original author 'original release' 27136 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27129 'T94T variant of human liver FABP, apo form' 27136 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 27136 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.bbapap.2017.06.025 _Citation.PubMed_ID 28668637 _Citation.Full_citation . _Citation.Title ; Molecular differences between human liver fatty acid binding protein and its T94A variant in their unbound and lipid-bound states ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1865 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0006-3002 _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 1152 _Citation.Page_last 1159 _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 Mariapina D'Onofrio . . . . 27136 1 2 'Carlo Giorgio' Barracchia . . . . 27136 1 3 Andrea Bortot . . . . 27136 1 4 Francesca Munari . . . . 27136 1 5 Serena Zanzoni . . . . 27136 1 6 Michael Assfalg . . . . 27136 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID GCA 27136 1 'T94T variant' 27136 1 'fatty acid carrier' 27136 1 'lipid binding protein' 27136 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27136 _Assembly.ID 1 _Assembly.Name hL-FABP:GCA _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 hL-FABP 1 $hL-FABP_T94T_variant A . yes native no no . . . 27136 1 2 GCA 2 $entity_GCH A . no na no no . . . 27136 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hL-FABP_T94T_variant _Entity.Sf_category entity _Entity.Sf_framecode hL-FABP_T94T_variant _Entity.Entry_ID 27136 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hL-FABP_T94T_variant _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 ; MRGSMSFSGKYQLQSQENFE AFMKAIGLPEELIQKGKDIK GVSEIVQNGKHFKFTITAGS KVIQNEFTVGEECELETMTG EKVKTVVQLEGDNKLVTTFK NIKSVTELNGDIITNTMTLG DIVFKRISKRILVPR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '-3M, -2R, -1G, 0S, 1M,' _Entity.Polymer_author_seq_details 'First and last four residues are added for cloning and tag purposes' _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 no _Entity.Thiol_state 'all free' _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_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -3 MET . 27136 1 2 -2 ARG . 27136 1 3 -1 GLY . 27136 1 4 0 SER . 27136 1 5 1 MET . 27136 1 6 2 SER . 27136 1 7 3 PHE . 27136 1 8 4 SER . 27136 1 9 5 GLY . 27136 1 10 6 LYS . 27136 1 11 7 TYR . 27136 1 12 8 GLN . 27136 1 13 9 LEU . 27136 1 14 10 GLN . 27136 1 15 11 SER . 27136 1 16 12 GLN . 27136 1 17 13 GLU . 27136 1 18 14 ASN . 27136 1 19 15 PHE . 27136 1 20 16 GLU . 27136 1 21 17 ALA . 27136 1 22 18 PHE . 27136 1 23 19 MET . 27136 1 24 20 LYS . 27136 1 25 21 ALA . 27136 1 26 22 ILE . 27136 1 27 23 GLY . 27136 1 28 24 LEU . 27136 1 29 25 PRO . 27136 1 30 26 GLU . 27136 1 31 27 GLU . 27136 1 32 28 LEU . 27136 1 33 29 ILE . 27136 1 34 30 GLN . 27136 1 35 31 LYS . 27136 1 36 32 GLY . 27136 1 37 33 LYS . 27136 1 38 34 ASP . 27136 1 39 35 ILE . 27136 1 40 36 LYS . 27136 1 41 37 GLY . 27136 1 42 38 VAL . 27136 1 43 39 SER . 27136 1 44 40 GLU . 27136 1 45 41 ILE . 27136 1 46 42 VAL . 27136 1 47 43 GLN . 27136 1 48 44 ASN . 27136 1 49 45 GLY . 27136 1 50 46 LYS . 27136 1 51 47 HIS . 27136 1 52 48 PHE . 27136 1 53 49 LYS . 27136 1 54 50 PHE . 27136 1 55 51 THR . 27136 1 56 52 ILE . 27136 1 57 53 THR . 27136 1 58 54 ALA . 27136 1 59 55 GLY . 27136 1 60 56 SER . 27136 1 61 57 LYS . 27136 1 62 58 VAL . 27136 1 63 59 ILE . 27136 1 64 60 GLN . 27136 1 65 61 ASN . 27136 1 66 62 GLU . 27136 1 67 63 PHE . 27136 1 68 64 THR . 27136 1 69 65 VAL . 27136 1 70 66 GLY . 27136 1 71 67 GLU . 27136 1 72 68 GLU . 27136 1 73 69 CYS . 27136 1 74 70 GLU . 27136 1 75 71 LEU . 27136 1 76 72 GLU . 27136 1 77 73 THR . 27136 1 78 74 MET . 27136 1 79 75 THR . 27136 1 80 76 GLY . 27136 1 81 77 GLU . 27136 1 82 78 LYS . 27136 1 83 79 VAL . 27136 1 84 80 LYS . 27136 1 85 81 THR . 27136 1 86 82 VAL . 27136 1 87 83 VAL . 27136 1 88 84 GLN . 27136 1 89 85 LEU . 27136 1 90 86 GLU . 27136 1 91 87 GLY . 27136 1 92 88 ASP . 27136 1 93 89 ASN . 27136 1 94 90 LYS . 27136 1 95 91 LEU . 27136 1 96 92 VAL . 27136 1 97 93 THR . 27136 1 98 94 THR . 27136 1 99 95 PHE . 27136 1 100 96 LYS . 27136 1 101 97 ASN . 27136 1 102 98 ILE . 27136 1 103 99 LYS . 27136 1 104 100 SER . 27136 1 105 101 VAL . 27136 1 106 102 THR . 27136 1 107 103 GLU . 27136 1 108 104 LEU . 27136 1 109 105 ASN . 27136 1 110 106 GLY . 27136 1 111 107 ASP . 27136 1 112 108 ILE . 27136 1 113 109 ILE . 27136 1 114 110 THR . 27136 1 115 111 ASN . 27136 1 116 112 THR . 27136 1 117 113 MET . 27136 1 118 114 THR . 27136 1 119 115 LEU . 27136 1 120 116 GLY . 27136 1 121 117 ASP . 27136 1 122 118 ILE . 27136 1 123 119 VAL . 27136 1 124 120 PHE . 27136 1 125 121 LYS . 27136 1 126 122 ARG . 27136 1 127 123 ILE . 27136 1 128 124 SER . 27136 1 129 125 LYS . 27136 1 130 126 ARG . 27136 1 131 127 ILE . 27136 1 132 128 LEU . 27136 1 133 129 VAL . 27136 1 134 130 PRO . 27136 1 135 131 ARG . 27136 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 27136 1 . ARG 2 2 27136 1 . GLY 3 3 27136 1 . SER 4 4 27136 1 . MET 5 5 27136 1 . SER 6 6 27136 1 . PHE 7 7 27136 1 . SER 8 8 27136 1 . GLY 9 9 27136 1 . LYS 10 10 27136 1 . TYR 11 11 27136 1 . GLN 12 12 27136 1 . LEU 13 13 27136 1 . GLN 14 14 27136 1 . SER 15 15 27136 1 . GLN 16 16 27136 1 . GLU 17 17 27136 1 . ASN 18 18 27136 1 . PHE 19 19 27136 1 . GLU 20 20 27136 1 . ALA 21 21 27136 1 . PHE 22 22 27136 1 . MET 23 23 27136 1 . LYS 24 24 27136 1 . ALA 25 25 27136 1 . ILE 26 26 27136 1 . GLY 27 27 27136 1 . LEU 28 28 27136 1 . PRO 29 29 27136 1 . GLU 30 30 27136 1 . GLU 31 31 27136 1 . LEU 32 32 27136 1 . ILE 33 33 27136 1 . GLN 34 34 27136 1 . LYS 35 35 27136 1 . GLY 36 36 27136 1 . LYS 37 37 27136 1 . ASP 38 38 27136 1 . ILE 39 39 27136 1 . LYS 40 40 27136 1 . GLY 41 41 27136 1 . VAL 42 42 27136 1 . SER 43 43 27136 1 . GLU 44 44 27136 1 . ILE 45 45 27136 1 . VAL 46 46 27136 1 . GLN 47 47 27136 1 . ASN 48 48 27136 1 . GLY 49 49 27136 1 . LYS 50 50 27136 1 . HIS 51 51 27136 1 . PHE 52 52 27136 1 . LYS 53 53 27136 1 . PHE 54 54 27136 1 . THR 55 55 27136 1 . ILE 56 56 27136 1 . THR 57 57 27136 1 . ALA 58 58 27136 1 . GLY 59 59 27136 1 . SER 60 60 27136 1 . LYS 61 61 27136 1 . VAL 62 62 27136 1 . ILE 63 63 27136 1 . GLN 64 64 27136 1 . ASN 65 65 27136 1 . GLU 66 66 27136 1 . PHE 67 67 27136 1 . THR 68 68 27136 1 . VAL 69 69 27136 1 . GLY 70 70 27136 1 . GLU 71 71 27136 1 . GLU 72 72 27136 1 . CYS 73 73 27136 1 . GLU 74 74 27136 1 . LEU 75 75 27136 1 . GLU 76 76 27136 1 . THR 77 77 27136 1 . MET 78 78 27136 1 . THR 79 79 27136 1 . GLY 80 80 27136 1 . GLU 81 81 27136 1 . LYS 82 82 27136 1 . VAL 83 83 27136 1 . LYS 84 84 27136 1 . THR 85 85 27136 1 . VAL 86 86 27136 1 . VAL 87 87 27136 1 . GLN 88 88 27136 1 . LEU 89 89 27136 1 . GLU 90 90 27136 1 . GLY 91 91 27136 1 . ASP 92 92 27136 1 . ASN 93 93 27136 1 . LYS 94 94 27136 1 . LEU 95 95 27136 1 . VAL 96 96 27136 1 . THR 97 97 27136 1 . THR 98 98 27136 1 . PHE 99 99 27136 1 . LYS 100 100 27136 1 . ASN 101 101 27136 1 . ILE 102 102 27136 1 . LYS 103 103 27136 1 . SER 104 104 27136 1 . VAL 105 105 27136 1 . THR 106 106 27136 1 . GLU 107 107 27136 1 . LEU 108 108 27136 1 . ASN 109 109 27136 1 . GLY 110 110 27136 1 . ASP 111 111 27136 1 . ILE 112 112 27136 1 . ILE 113 113 27136 1 . THR 114 114 27136 1 . ASN 115 115 27136 1 . THR 116 116 27136 1 . MET 117 117 27136 1 . THR 118 118 27136 1 . LEU 119 119 27136 1 . GLY 120 120 27136 1 . ASP 121 121 27136 1 . ILE 122 122 27136 1 . VAL 123 123 27136 1 . PHE 124 124 27136 1 . LYS 125 125 27136 1 . ARG 126 126 27136 1 . ILE 127 127 27136 1 . SER 128 128 27136 1 . LYS 129 129 27136 1 . ARG 130 130 27136 1 . ILE 131 131 27136 1 . LEU 132 132 27136 1 . VAL 133 133 27136 1 . PRO 134 134 27136 1 . ARG 135 135 27136 1 stop_ save_ save_entity_GCH _Entity.Sf_category entity _Entity.Sf_framecode entity_GCH _Entity.Entry_ID 27136 _Entity.ID 2 _Entity.BMRB_code GCH _Entity.Name entity_GCH _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 GCH _Entity.Nonpolymer_comp_label $chem_comp_GCH _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 465.623 _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 'GLYCOCHOLIC ACID' BMRB 27136 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'GLYCOCHOLIC ACID' BMRB 27136 2 GCH 'Three letter code' 27136 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 GCH $chem_comp_GCH 27136 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 27136 _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 $hL-FABP_T94T_variant . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27136 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 27136 _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 $hL-FABP_T94T_variant . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pQE50 . . . 27136 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GCH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GCH _Chem_comp.Entry_ID 27136 _Chem_comp.ID GCH _Chem_comp.Provenance PDB _Chem_comp.Name 'GLYCOCHOLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GCH _Chem_comp.PDB_code GCH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GCH _Chem_comp.Number_atoms_all 76 _Chem_comp.Number_atoms_nh 33 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 ; _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 N-CHOLYLGLYCINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C26 H43 N O6' _Chem_comp.Formula_weight 465.623 _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 1EIO _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 CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C SMILES 'OpenEye OEToolkits' 1.5.0 27136 GCH C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27136 GCH C[C@H](CCC(=O)NCC(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]3C[C@H](O)[C@]12C SMILES_CANONICAL CACTVS 3.341 27136 GCH C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C SMILES CACTVS 3.341 27136 GCH ; InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 ; InChI InChI 1.03 27136 GCH O=C(O)CNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C SMILES ACDLabs 10.04 27136 GCH RFDAIACWWDREDC-FRVQLJSFSA-N InChIKey InChI 1.03 27136 GCH 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 ; 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoic acid ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27136 GCH N-[(3beta,5beta,7beta,9beta,12beta)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine 'SYSTEMATIC NAME' ACDLabs 10.04 27136 GCH 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 C C C C . C . . R 0 . . . 1 no no . . . . 0.298 . -2.898 . -4.787 . 0.563 -0.960 -6.700 1 . 27136 GCH O O O O . O . . N 0 . . . 1 no no . . . . 0.856 . -3.269 . -6.046 . 0.356 -2.315 -7.102 2 . 27136 GCH C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -0.167 . -1.448 . -4.834 . -0.690 -0.439 -5.995 3 . 27136 GCH C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . -0.886 . -0.998 . -3.548 . -0.468 1.011 -5.563 4 . 27136 GCH C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . -2.036 . -1.968 . -3.136 . 0.721 1.081 -4.604 5 . 27136 GCH C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -1.485 . -3.423 . -3.125 . 1.975 0.562 -5.311 6 . 27136 GCH C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -0.845 . -3.839 . -4.444 . 1.754 -0.888 -5.742 7 . 27136 GCH C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -2.464 . -1.641 . -1.685 . 0.943 2.531 -4.169 8 . 27136 GCH C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -1.368 . 0.464 . -3.668 . -1.723 1.530 -4.859 9 . 27136 GCH C8 C8 C8 C8 . C . . R 0 . . . 1 no no . . . . -2.613 . 0.662 . -4.535 . -2.008 0.673 -3.624 10 . 27136 GCH O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -2.224 . 0.567 . -5.908 . -2.214 -0.683 -4.022 11 . 27136 GCH C9 C9 C9 C9 . C . . R 0 . . . 1 no no . . . . -3.751 . -0.328 . -4.188 . -0.819 0.748 -2.665 12 . 27136 GCH C10 C10 C10 C10 . C . . S 0 . . . 1 no no . . . . -3.236 . -1.799 . -4.137 . 0.448 0.230 -3.362 13 . 27136 GCH C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . -4.395 . -2.803 . -3.900 . 1.657 0.257 -2.434 14 . 27136 GCH C12 C12 C12 C12 . C . . S 0 . . . 1 no no . . . . -5.561 . -2.638 . -4.894 . 1.380 -0.509 -1.130 15 . 27136 GCH C13 C13 C13 C13 . C . . R 0 . . . 1 no no . . . . -6.109 . -1.196 . -4.890 . 0.137 0.062 -0.483 16 . 27136 GCH C14 C14 C14 C14 . C . . S 0 . . . 1 no no . . . . -4.911 . -0.251 . -5.188 . -1.060 -0.132 -1.454 17 . 27136 GCH C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . -5.553 . 1.110 . -5.410 . -2.247 0.261 -0.567 18 . 27136 GCH C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . -6.894 . 0.778 . -6.066 . -1.896 -0.398 0.794 19 . 27136 GCH C17 C17 C17 C17 . C . . R 0 . . . 1 no no . . . . -7.045 . -0.770 . -6.070 . -0.357 -0.571 0.812 20 . 27136 GCH C18 C18 C18 C18 . C . . R 0 . . . 1 no no . . . . -8.531 . -1.235 . -6.123 . 0.243 0.150 2.019 21 . 27136 GCH C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . -8.645 . -2.743 . -6.367 . 1.767 0.024 1.983 22 . 27136 GCH C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . -9.300 . -0.469 . -7.236 . -0.290 -0.479 3.308 23 . 27136 GCH C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . -10.772 . -0.850 . -7.378 . 0.310 0.243 4.515 24 . 27136 GCH C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . -11.549 . 0.268 . -8.046 . -0.214 -0.376 5.784 25 . 27136 GCH N N N N . N . . N 0 . . . 1 no no . . . . -11.675 . 0.167 . -9.408 . 0.180 0.100 6.981 26 . 27136 GCH CA CA CA CA . C . . N 0 . . . 1 no no . . . . -12.575 . 1.040 . -10.148 . -0.329 -0.502 8.215 27 . 27136 GCH O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -11.993 . 1.221 . -7.402 . -0.992 -1.305 5.729 28 . 27136 GCH C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . -6.782 . -0.902 . -3.532 . 0.301 1.571 -0.291 29 . 27136 GCH O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -5.096 . -2.996 . -6.203 . 1.119 -1.884 -1.421 30 . 27136 GCH C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . -12.025 . 2.446 . -10.363 . 0.262 0.209 9.404 31 . 27136 GCH O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -13.008 . 3.355 . -10.540 . -0.065 -0.175 10.648 32 . 27136 GCH O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -10.847 . 2.766 . -10.405 . 1.031 1.126 9.238 33 . 27136 GCH H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 1.077 . -3.006 . -4.037 . 0.766 -0.347 -7.579 34 . 27136 GCH H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 1.723 . -2.794 . -6.089 . 1.168 -2.604 -7.542 35 . 27136 GCH H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 0.695 . -0.795 . -5.015 . -0.893 -1.053 -5.117 36 . 27136 GCH H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . -0.811 . -1.331 . -5.707 . -1.538 -0.490 -6.678 37 . 27136 GCH H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . -0.126 . -1.015 . -2.753 . -0.264 1.624 -6.441 38 . 27136 GCH H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -2.264 . -4.144 . -2.855 . 2.824 0.613 -4.629 39 . 27136 GCH H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -0.727 . -3.512 . -2.336 . 2.177 1.176 -6.189 40 . 27136 GCH H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -0.462 . -4.862 . -4.366 . 1.551 -1.502 -4.864 41 . 27136 GCH H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -1.580 . -3.868 . -5.255 . 2.648 -1.258 -6.245 42 . 27136 GCH H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -3.260 . -2.304 . -1.341 . 1.147 3.146 -5.045 43 . 27136 GCH H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -1.622 . -1.755 . -0.993 . 0.050 2.900 -3.665 44 . 27136 GCH H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -2.829 . -0.619 . -1.570 . 1.791 2.579 -3.486 45 . 27136 GCH H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . -0.549 . 1.077 . -4.068 . -2.571 1.477 -5.541 46 . 27136 GCH H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . -1.577 . 0.850 . -2.664 . -1.566 2.565 -4.554 47 . 27136 GCH H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . -2.966 . 1.689 . -4.384 . -2.903 1.044 -3.123 48 . 27136 GCH H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . -2.943 . 0.945 . -6.446 . -2.971 -0.686 -4.624 49 . 27136 GCH H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . -4.130 . -0.048 . -3.199 . -0.668 1.780 -2.346 50 . 27136 GCH H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . -2.860 . -2.026 . -5.143 . 0.265 -0.798 -3.673 51 . 27136 GCH H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . -4.015 . -3.824 . -4.009 . 2.507 -0.198 -2.942 52 . 27136 GCH H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . -4.775 . -2.716 . -2.878 . 1.900 1.292 -2.195 53 . 27136 GCH H40 H40 H40 H40 . H . . N 0 . . . 1 no no . . . . -6.338 . -3.356 . -4.624 . 2.238 -0.428 -0.463 54 . 27136 GCH H35 H35 H35 H35 . H . . N 0 . . . 1 no no . . . . -4.494 . -0.555 . -6.156 . -1.140 -1.176 -1.755 55 . 27136 GCH H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . -5.705 . 1.643 . -4.466 . -3.176 -0.145 -0.965 56 . 27136 GCH H34 H34 H34 H34 . H . . N 0 . . . 1 no no . . . . -4.951 . 1.757 . -6.057 . -2.310 1.344 -0.467 57 . 27136 GCH H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . -6.912 . 1.157 . -7.090 . -2.384 -1.369 0.875 58 . 27136 GCH H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . -7.699 . 1.265 . -5.505 . -2.210 0.248 1.614 59 . 27136 GCH H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . -6.587 . -1.127 . -6.997 . -0.097 -1.630 0.838 60 . 27136 GCH H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . -9.014 . -1.001 . -5.167 . -0.035 1.204 1.988 61 . 27136 GCH H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . -9.691 . -3.069 . -6.378 . 2.045 -1.029 2.015 62 . 27136 GCH H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . -8.192 . -3.026 . -7.323 . 2.147 0.473 1.065 63 . 27136 GCH H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . -8.162 . -3.319 . -5.581 . 2.195 0.539 2.843 64 . 27136 GCH H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . -9.254 . 0.603 . -7.027 . -1.376 -0.389 3.334 65 . 27136 GCH H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . -8.800 . -0.615 . -8.201 . -0.011 -1.532 3.340 66 . 27136 GCH H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . -10.874 . -1.771 . -7.959 . 1.396 0.153 4.489 67 . 27136 GCH H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . -11.233 . -1.025 . -6.400 . 0.032 1.297 4.484 68 . 27136 GCH H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . -11.358 . -0.678 . -9.871 . 0.803 0.843 7.026 69 . 27136 GCH H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -13.516 . 1.107 . -9.590 . -1.415 -0.412 8.241 70 . 27136 GCH H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . -12.759 . 0.586 . -11.124 . -0.051 -1.555 8.247 71 . 27136 GCH H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . -7.610 . -1.590 . -3.350 . 0.565 2.032 -1.243 72 . 27136 GCH H37 H37 H37 H37 . H . . N 0 . . . 1 no no . . . . -6.097 . -0.990 . -2.687 . -0.635 1.996 0.070 73 . 27136 GCH H38 H38 H38 H38 . H . . N 0 . . . 1 no no . . . . -7.202 . 0.104 . -3.491 . 1.091 1.761 0.435 74 . 27136 GCH H39 H39 H39 H39 . H . . N 0 . . . 1 no no . . . . -4.699 . -3.880 . -6.101 . 1.908 -2.231 -1.859 75 . 27136 GCH H43 H43 H43 H43 . H . . N 0 . . . 1 no no . . . . -12.581 . 4.247 . -10.649 . 0.314 0.281 11.411 76 . 27136 GCH 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 C O no N 1 . 27136 GCH 2 . SING C C1 no N 2 . 27136 GCH 3 . SING C C5 no N 3 . 27136 GCH 4 . SING C H12 no N 4 . 27136 GCH 5 . SING O H1 no N 5 . 27136 GCH 6 . SING C1 C2 no N 6 . 27136 GCH 7 . SING C1 H10 no N 7 . 27136 GCH 8 . SING C1 H11 no N 8 . 27136 GCH 9 . SING C2 C3 no N 9 . 27136 GCH 10 . SING C2 C7 no N 10 . 27136 GCH 11 . SING C2 H9 no N 11 . 27136 GCH 12 . SING C3 C4 no N 12 . 27136 GCH 13 . SING C3 C6 no N 13 . 27136 GCH 14 . SING C3 C10 no N 14 . 27136 GCH 15 . SING C4 C5 no N 15 . 27136 GCH 16 . SING C4 H4 no N 16 . 27136 GCH 17 . SING C4 H5 no N 17 . 27136 GCH 18 . SING C5 H2 no N 18 . 27136 GCH 19 . SING C5 H3 no N 19 . 27136 GCH 20 . SING C6 H6 no N 20 . 27136 GCH 21 . SING C6 H7 no N 21 . 27136 GCH 22 . SING C6 H8 no N 22 . 27136 GCH 23 . SING C7 C8 no N 23 . 27136 GCH 24 . SING C7 H17 no N 24 . 27136 GCH 25 . SING C7 H18 no N 25 . 27136 GCH 26 . SING C8 O1 no N 26 . 27136 GCH 27 . SING C8 C9 no N 27 . 27136 GCH 28 . SING C8 H16 no N 28 . 27136 GCH 29 . SING O1 H13 no N 29 . 27136 GCH 30 . SING C9 C10 no N 30 . 27136 GCH 31 . SING C9 C14 no N 31 . 27136 GCH 32 . SING C9 H15 no N 32 . 27136 GCH 33 . SING C10 C11 no N 33 . 27136 GCH 34 . SING C10 H14 no N 34 . 27136 GCH 35 . SING C11 C12 no N 35 . 27136 GCH 36 . SING C11 H41 no N 36 . 27136 GCH 37 . SING C11 H42 no N 37 . 27136 GCH 38 . SING C12 C13 no N 38 . 27136 GCH 39 . SING C12 O3 no N 39 . 27136 GCH 40 . SING C12 H40 no N 40 . 27136 GCH 41 . SING C13 C14 no N 41 . 27136 GCH 42 . SING C13 C17 no N 42 . 27136 GCH 43 . SING C13 C23 no N 43 . 27136 GCH 44 . SING C14 C15 no N 44 . 27136 GCH 45 . SING C14 H35 no N 45 . 27136 GCH 46 . SING C15 C16 no N 46 . 27136 GCH 47 . SING C15 H33 no N 47 . 27136 GCH 48 . SING C15 H34 no N 48 . 27136 GCH 49 . SING C16 C17 no N 49 . 27136 GCH 50 . SING C16 H31 no N 50 . 27136 GCH 51 . SING C16 H32 no N 51 . 27136 GCH 52 . SING C17 C18 no N 52 . 27136 GCH 53 . SING C17 H30 no N 53 . 27136 GCH 54 . SING C18 C19 no N 54 . 27136 GCH 55 . SING C18 C20 no N 55 . 27136 GCH 56 . SING C18 H29 no N 56 . 27136 GCH 57 . SING C19 H19 no N 57 . 27136 GCH 58 . SING C19 H20 no N 58 . 27136 GCH 59 . SING C19 H21 no N 59 . 27136 GCH 60 . SING C20 C21 no N 60 . 27136 GCH 61 . SING C20 H27 no N 61 . 27136 GCH 62 . SING C20 H28 no N 62 . 27136 GCH 63 . SING C21 C22 no N 63 . 27136 GCH 64 . SING C21 H25 no N 64 . 27136 GCH 65 . SING C21 H26 no N 65 . 27136 GCH 66 . SING C22 N no N 66 . 27136 GCH 67 . DOUB C22 O2 no N 67 . 27136 GCH 68 . SING N CA no N 68 . 27136 GCH 69 . SING N H24 no N 69 . 27136 GCH 70 . SING CA C24 no N 70 . 27136 GCH 71 . SING CA H22 no N 71 . 27136 GCH 72 . SING CA H23 no N 72 . 27136 GCH 73 . SING C23 H36 no N 73 . 27136 GCH 74 . SING C23 H37 no N 74 . 27136 GCH 75 . SING C23 H38 no N 75 . 27136 GCH 76 . SING O3 H39 no N 76 . 27136 GCH 77 . SING C24 O4 no N 77 . 27136 GCH 78 . DOUB C24 O5 no N 78 . 27136 GCH 79 . SING O4 H43 no N 79 . 27136 GCH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27136 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'hL-FABP T94T variant' '[U-100% 13C; U-100% 15N]' . . 1 $hL-FABP_T94T_variant . . 0.5 . . mM . . . . 27136 1 2 'glycocholic acid' 'natural abundance' . . 2 $entity_GCH . . 2.5 . . mM . . . . 27136 1 3 'phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 27136 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 27136 _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' 10 . mM 27136 1 pH 6.5 . pH 27136 1 pressure 1 . atm 27136 1 temperature 298 . K 27136 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 27136 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 27136 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27136 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 27136 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'with Cryo probe' _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 27136 _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 'with Cryo probe' . . 27136 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 27136 _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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27136 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27136 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27136 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 27136 _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 TSP protons . . . . ppm 0 external indirect 0.251449530 . . . . . 27136 1 H 1 TSP protons . . . . ppm 0 external direct 1.00 . . . . . 27136 1 N 15 TSP protons . . . . ppm 0 external indirect 0.101329118 . . . . . 27136 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 27136 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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' . . . 27136 1 2 '3D CBCA(CO)NH' . . . 27136 1 3 '3D HNCACB' . . . 27136 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 SER H H 1 8.171 0.02 . 1 . . . . 0 SER H . 27136 1 2 . 1 1 4 4 SER CA C 13 58.366 0.3 . 1 . . . . 0 SER CA . 27136 1 3 . 1 1 4 4 SER CB C 13 63.931 0.3 . 1 . . . . 0 SER CB . 27136 1 4 . 1 1 4 4 SER N N 15 115.378 0.2 . 1 . . . . 0 SER N . 27136 1 5 . 1 1 5 5 MET H H 1 8.437 0.02 . 1 . . . . 1 MET H . 27136 1 6 . 1 1 5 5 MET CA C 13 55.027 0.3 . 1 . . . . 1 MET CA . 27136 1 7 . 1 1 5 5 MET CB C 13 32.891 0.3 . 1 . . . . 1 MET CB . 27136 1 8 . 1 1 5 5 MET N N 15 122.174 0.2 . 1 . . . . 1 MET N . 27136 1 9 . 1 1 6 6 SER H H 1 8.1 0.02 . 1 . . . . 2 SER H . 27136 1 10 . 1 1 6 6 SER CA C 13 57.253 0.3 . 1 . . . . 2 SER CA . 27136 1 11 . 1 1 6 6 SER CB C 13 64.302 0.3 . 1 . . . . 2 SER CB . 27136 1 12 . 1 1 6 6 SER N N 15 116.719 0.2 . 1 . . . . 2 SER N . 27136 1 13 . 1 1 7 7 PHE H H 1 9.608 0.02 . 1 . . . . 3 PHE H . 27136 1 14 . 1 1 7 7 PHE CA C 13 59.788 0.3 . 1 . . . . 3 PHE CA . 27136 1 15 . 1 1 7 7 PHE CB C 13 40.744 0.3 . 1 . . . . 3 PHE CB . 27136 1 16 . 1 1 7 7 PHE N N 15 122.095 0.2 . 1 . . . . 3 PHE N . 27136 1 17 . 1 1 8 8 SER H H 1 8.302 0.02 . 1 . . . . 4 SER H . 27136 1 18 . 1 1 8 8 SER CA C 13 60.035 0.3 . 1 . . . . 4 SER CA . 27136 1 19 . 1 1 8 8 SER CB C 13 63.683 0.3 . 1 . . . . 4 SER CB . 27136 1 20 . 1 1 8 8 SER N N 15 116.247 0.2 . 1 . . . . 4 SER N . 27136 1 21 . 1 1 9 9 GLY H H 1 8.821 0.02 . 1 . . . . 5 GLY H . 27136 1 22 . 1 1 9 9 GLY CA C 13 44.578 0.3 . 1 . . . . 5 GLY CA . 27136 1 23 . 1 1 9 9 GLY N N 15 110.893 0.2 . 1 . . . . 5 GLY N . 27136 1 24 . 1 1 10 10 LYS H H 1 8.041 0.02 . 1 . . . . 6 LYS H . 27136 1 25 . 1 1 10 10 LYS CA C 13 55.151 0.3 . 1 . . . . 6 LYS CA . 27136 1 26 . 1 1 10 10 LYS CB C 13 34.87 0.3 . 1 . . . . 6 LYS CB . 27136 1 27 . 1 1 10 10 LYS N N 15 119.941 0.2 . 1 . . . . 6 LYS N . 27136 1 28 . 1 1 11 11 TYR H H 1 9.151 0.02 . 1 . . . . 7 TYR H . 27136 1 29 . 1 1 11 11 TYR CA C 13 56.325 0.3 . 1 . . . . 7 TYR CA . 27136 1 30 . 1 1 11 11 TYR CB C 13 41.548 0.3 . 1 . . . . 7 TYR CB . 27136 1 31 . 1 1 11 11 TYR N N 15 120.739 0.2 . 1 . . . . 7 TYR N . 27136 1 32 . 1 1 12 12 GLN H H 1 8.989 0.02 . 1 . . . . 8 GLN H . 27136 1 33 . 1 1 12 12 GLN CA C 13 53.976 0.3 . 1 . . . . 8 GLN CA . 27136 1 34 . 1 1 12 12 GLN CB C 13 31.593 0.3 . 1 . . . . 8 GLN CB . 27136 1 35 . 1 1 12 12 GLN N N 15 123.76 0.2 . 1 . . . . 8 GLN N . 27136 1 36 . 1 1 13 13 LEU H H 1 8.583 0.02 . 1 . . . . 9 LEU H . 27136 1 37 . 1 1 13 13 LEU CA C 13 57.191 0.3 . 1 . . . . 9 LEU CA . 27136 1 38 . 1 1 13 13 LEU CB C 13 42.475 0.3 . 1 . . . . 9 LEU CB . 27136 1 39 . 1 1 13 13 LEU N N 15 131.748 0.2 . 1 . . . . 9 LEU N . 27136 1 40 . 1 1 14 14 GLN H H 1 9.944 0.02 . 1 . . . . 10 GLN H . 27136 1 41 . 1 1 14 14 GLN CA C 13 56.202 0.3 . 1 . . . . 10 GLN CA . 27136 1 42 . 1 1 14 14 GLN CB C 13 31.717 0.3 . 1 . . . . 10 GLN CB . 27136 1 43 . 1 1 14 14 GLN N N 15 125.17 0.2 . 1 . . . . 10 GLN N . 27136 1 44 . 1 1 15 15 SER H H 1 7.901 0.02 . 1 . . . . 11 SER H . 27136 1 45 . 1 1 15 15 SER CA C 13 57.624 0.3 . 1 . . . . 11 SER CA . 27136 1 46 . 1 1 15 15 SER CB C 13 64.92 0.3 . 1 . . . . 11 SER CB . 27136 1 47 . 1 1 15 15 SER N N 15 110.541 0.2 . 1 . . . . 11 SER N . 27136 1 48 . 1 1 16 16 GLN H H 1 8.54 0.02 . 1 . . . . 12 GLN H . 27136 1 49 . 1 1 16 16 GLN CA C 13 54.1 0.3 . 1 . . . . 12 GLN CA . 27136 1 50 . 1 1 16 16 GLN CB C 13 32.768 0.3 . 1 . . . . 12 GLN CB . 27136 1 51 . 1 1 16 16 GLN N N 15 115.687 0.2 . 1 . . . . 12 GLN N . 27136 1 52 . 1 1 17 17 GLU H H 1 8.99 0.02 . 1 . . . . 13 GLU H . 27136 1 53 . 1 1 17 17 GLU CA C 13 55.212 0.3 . 1 . . . . 13 GLU CA . 27136 1 54 . 1 1 17 17 GLU CB C 13 33.633 0.3 . 1 . . . . 13 GLU CB . 27136 1 55 . 1 1 17 17 GLU N N 15 121.009 0.2 . 1 . . . . 13 GLU N . 27136 1 56 . 1 1 18 18 ASN H H 1 9.237 0.02 . 1 . . . . 14 ASN H . 27136 1 57 . 1 1 18 18 ASN CB C 13 36.23 0.3 . 1 . . . . 14 ASN CB . 27136 1 58 . 1 1 18 18 ASN N N 15 118.409 0.2 . 1 . . . . 14 ASN N . 27136 1 59 . 1 1 19 19 PHE H H 1 8.319 0.02 . 1 . . . . 15 PHE H . 27136 1 60 . 1 1 19 19 PHE CA C 13 61.334 0.3 . 1 . . . . 15 PHE CA . 27136 1 61 . 1 1 19 19 PHE CB C 13 39.817 0.3 . 1 . . . . 15 PHE CB . 27136 1 62 . 1 1 19 19 PHE N N 15 117.796 0.2 . 1 . . . . 15 PHE N . 27136 1 63 . 1 1 20 20 GLU H H 1 9.437 0.02 . 1 . . . . 16 GLU H . 27136 1 64 . 1 1 20 20 GLU CB C 13 28.13 0.3 . 1 . . . . 16 GLU CB . 27136 1 65 . 1 1 20 20 GLU N N 15 119.034 0.2 . 1 . . . . 16 GLU N . 27136 1 66 . 1 1 21 21 ALA H H 1 8.183 0.02 . 1 . . . . 17 ALA H . 27136 1 67 . 1 1 21 21 ALA CA C 13 54.594 0.3 . 1 . . . . 17 ALA CA . 27136 1 68 . 1 1 21 21 ALA CB C 13 18.114 0.3 . 1 . . . . 17 ALA CB . 27136 1 69 . 1 1 21 21 ALA N N 15 119.325 0.2 . 1 . . . . 17 ALA N . 27136 1 70 . 1 1 22 22 PHE H H 1 7.62 0.02 . 1 . . . . 18 PHE H . 27136 1 71 . 1 1 22 22 PHE CA C 13 62.199 0.3 . 1 . . . . 18 PHE CA . 27136 1 72 . 1 1 22 22 PHE CB C 13 39.569 0.3 . 1 . . . . 18 PHE CB . 27136 1 73 . 1 1 22 22 PHE N N 15 118.674 0.2 . 1 . . . . 18 PHE N . 27136 1 74 . 1 1 23 23 MET H H 1 7.856 0.02 . 1 . . . . 19 MET H . 27136 1 75 . 1 1 23 23 MET CA C 13 56.573 0.3 . 1 . . . . 19 MET CA . 27136 1 76 . 1 1 23 23 MET CB C 13 32.149 0.3 . 1 . . . . 19 MET CB . 27136 1 77 . 1 1 23 23 MET N N 15 115.542 0.2 . 1 . . . . 19 MET N . 27136 1 78 . 1 1 24 24 LYS H H 1 7.849 0.02 . 1 . . . . 20 LYS H . 27136 1 79 . 1 1 24 24 LYS CA C 13 58.675 0.3 . 1 . . . . 20 LYS CA . 27136 1 80 . 1 1 24 24 LYS N N 15 116.988 0.2 . 1 . . . . 20 LYS N . 27136 1 81 . 1 1 25 25 ALA H H 1 7.54 0.02 . 1 . . . . 21 ALA H . 27136 1 82 . 1 1 25 25 ALA CA C 13 54.656 0.3 . 1 . . . . 21 ALA CA . 27136 1 83 . 1 1 25 25 ALA CB C 13 18.299 0.3 . 1 . . . . 21 ALA CB . 27136 1 84 . 1 1 25 25 ALA N N 15 123.084 0.2 . 1 . . . . 21 ALA N . 27136 1 85 . 1 1 26 26 ILE H H 1 7.267 0.02 . 1 . . . . 22 ILE H . 27136 1 86 . 1 1 26 26 ILE CA C 13 61.828 0.3 . 1 . . . . 22 ILE CA . 27136 1 87 . 1 1 26 26 ILE CB C 13 37.281 0.3 . 1 . . . . 22 ILE CB . 27136 1 88 . 1 1 26 26 ILE N N 15 109.935 0.2 . 1 . . . . 22 ILE N . 27136 1 89 . 1 1 27 27 GLY H H 1 7.368 0.02 . 1 . . . . 23 GLY H . 27136 1 90 . 1 1 27 27 GLY CA C 13 45.814 0.3 . 1 . . . . 23 GLY CA . 27136 1 91 . 1 1 27 27 GLY N N 15 108.925 0.2 . 1 . . . . 23 GLY N . 27136 1 92 . 1 1 28 28 LEU H H 1 7.437 0.02 . 1 . . . . 24 LEU H . 27136 1 93 . 1 1 28 28 LEU CA C 13 52.801 0.3 . 1 . . . . 24 LEU CA . 27136 1 94 . 1 1 28 28 LEU CB C 13 40.868 0.3 . 1 . . . . 24 LEU CB . 27136 1 95 . 1 1 28 28 LEU N N 15 121.767 0.2 . 1 . . . . 24 LEU N . 27136 1 96 . 1 1 30 30 GLU H H 1 8.657 0.02 . 1 . . . . 26 GLU H . 27136 1 97 . 1 1 30 30 GLU CA C 13 59.355 0.3 . 1 . . . . 26 GLU CA . 27136 1 98 . 1 1 30 30 GLU CB C 13 29.305 0.3 . 1 . . . . 26 GLU CB . 27136 1 99 . 1 1 30 30 GLU N N 15 122.107 0.2 . 1 . . . . 26 GLU N . 27136 1 100 . 1 1 31 31 GLU H H 1 9.168 0.02 . 1 . . . . 27 GLU H . 27136 1 101 . 1 1 31 31 GLU CA C 13 59.726 0.3 . 1 . . . . 27 GLU CA . 27136 1 102 . 1 1 31 31 GLU CB C 13 28.934 0.3 . 1 . . . . 27 GLU CB . 27136 1 103 . 1 1 31 31 GLU N N 15 117.524 0.2 . 1 . . . . 27 GLU N . 27136 1 104 . 1 1 32 32 LEU H H 1 7.176 0.02 . 1 . . . . 28 LEU H . 27136 1 105 . 1 1 32 32 LEU CA C 13 56.696 0.3 . 1 . . . . 28 LEU CA . 27136 1 106 . 1 1 32 32 LEU CB C 13 41.733 0.3 . 1 . . . . 28 LEU CB . 27136 1 107 . 1 1 32 32 LEU N N 15 117.078 0.2 . 1 . . . . 28 LEU N . 27136 1 108 . 1 1 33 33 ILE H H 1 7.434 0.02 . 1 . . . . 29 ILE H . 27136 1 109 . 1 1 33 33 ILE CA C 13 65.724 0.3 . 1 . . . . 29 ILE CA . 27136 1 110 . 1 1 33 33 ILE CB C 13 37.22 0.3 . 1 . . . . 29 ILE CB . 27136 1 111 . 1 1 33 33 ILE N N 15 120.969 0.2 . 1 . . . . 29 ILE N . 27136 1 112 . 1 1 34 34 GLN H H 1 8.127 0.02 . 1 . . . . 30 GLN H . 27136 1 113 . 1 1 34 34 GLN CA C 13 58.49 0.3 . 1 . . . . 30 GLN CA . 27136 1 114 . 1 1 34 34 GLN CB C 13 27.759 0.3 . 1 . . . . 30 GLN CB . 27136 1 115 . 1 1 34 34 GLN N N 15 116.353 0.2 . 1 . . . . 30 GLN N . 27136 1 116 . 1 1 35 35 LYS H H 1 7.48 0.02 . 1 . . . . 31 LYS H . 27136 1 117 . 1 1 35 35 LYS CB C 13 33.201 0.3 . 1 . . . . 31 LYS CB . 27136 1 118 . 1 1 35 35 LYS N N 15 116.1 0.2 . 1 . . . . 31 LYS N . 27136 1 119 . 1 1 36 36 GLY H H 1 8.076 0.02 . 1 . . . . 32 GLY H . 27136 1 120 . 1 1 36 36 GLY CA C 13 46.061 0.3 . 1 . . . . 32 GLY CA . 27136 1 121 . 1 1 36 36 GLY N N 15 104.127 0.2 . 1 . . . . 32 GLY N . 27136 1 122 . 1 1 37 37 LYS H H 1 7.497 0.02 . 1 . . . . 33 LYS H . 27136 1 123 . 1 1 37 37 LYS CA C 13 58.799 0.3 . 1 . . . . 33 LYS CA . 27136 1 124 . 1 1 37 37 LYS CB C 13 32.026 0.3 . 1 . . . . 33 LYS CB . 27136 1 125 . 1 1 37 37 LYS N N 15 119.309 0.2 . 1 . . . . 33 LYS N . 27136 1 126 . 1 1 38 38 ASP H H 1 7.605 0.02 . 1 . . . . 34 ASP H . 27136 1 127 . 1 1 38 38 ASP CA C 13 54.223 0.3 . 1 . . . . 34 ASP CA . 27136 1 128 . 1 1 38 38 ASP CB C 13 41.424 0.3 . 1 . . . . 34 ASP CB . 27136 1 129 . 1 1 38 38 ASP N N 15 117.165 0.2 . 1 . . . . 34 ASP N . 27136 1 130 . 1 1 39 39 ILE H H 1 7.272 0.02 . 1 . . . . 35 ILE H . 27136 1 131 . 1 1 39 39 ILE CA C 13 60.839 0.3 . 1 . . . . 35 ILE CA . 27136 1 132 . 1 1 39 39 ILE CB C 13 37.529 0.3 . 1 . . . . 35 ILE CB . 27136 1 133 . 1 1 39 39 ILE N N 15 120.271 0.2 . 1 . . . . 35 ILE N . 27136 1 134 . 1 1 41 41 GLY H H 1 7.788 0.02 . 1 . . . . 37 GLY H . 27136 1 135 . 1 1 41 41 GLY CA C 13 45.258 0.3 . 1 . . . . 37 GLY CA . 27136 1 136 . 1 1 41 41 GLY N N 15 111.121 0.2 . 1 . . . . 37 GLY N . 27136 1 137 . 1 1 42 42 VAL H H 1 8.154 0.02 . 1 . . . . 38 VAL H . 27136 1 138 . 1 1 42 42 VAL CA C 13 60.654 0.3 . 1 . . . . 38 VAL CA . 27136 1 139 . 1 1 42 42 VAL CB C 13 35.674 0.3 . 1 . . . . 38 VAL CB . 27136 1 140 . 1 1 42 42 VAL N N 15 120.114 0.2 . 1 . . . . 38 VAL N . 27136 1 141 . 1 1 43 43 SER H H 1 8.948 0.02 . 1 . . . . 39 SER H . 27136 1 142 . 1 1 43 43 SER CA C 13 56.882 0.3 . 1 . . . . 39 SER CA . 27136 1 143 . 1 1 43 43 SER CB C 13 65.662 0.3 . 1 . . . . 39 SER CB . 27136 1 144 . 1 1 43 43 SER N N 15 119.979 0.2 . 1 . . . . 39 SER N . 27136 1 145 . 1 1 44 44 GLU H H 1 9.336 0.02 . 1 . . . . 40 GLU H . 27136 1 146 . 1 1 44 44 GLU CA C 13 54.903 0.3 . 1 . . . . 40 GLU CA . 27136 1 147 . 1 1 44 44 GLU CB C 13 31.84 0.3 . 1 . . . . 40 GLU CB . 27136 1 148 . 1 1 44 44 GLU N N 15 126.565 0.2 . 1 . . . . 40 GLU N . 27136 1 149 . 1 1 45 45 ILE H H 1 9.496 0.02 . 1 . . . . 41 ILE H . 27136 1 150 . 1 1 45 45 ILE CA C 13 60.221 0.3 . 1 . . . . 41 ILE CA . 27136 1 151 . 1 1 45 45 ILE CB C 13 39.507 0.3 . 1 . . . . 41 ILE CB . 27136 1 152 . 1 1 45 45 ILE N N 15 126.151 0.2 . 1 . . . . 41 ILE N . 27136 1 153 . 1 1 46 46 VAL H H 1 8.937 0.02 . 1 . . . . 42 VAL H . 27136 1 154 . 1 1 46 46 VAL CA C 13 62.261 0.3 . 1 . . . . 42 VAL CA . 27136 1 155 . 1 1 46 46 VAL CB C 13 33.819 0.3 . 1 . . . . 42 VAL CB . 27136 1 156 . 1 1 46 46 VAL N N 15 128.59 0.2 . 1 . . . . 42 VAL N . 27136 1 157 . 1 1 47 47 GLN H H 1 8.42 0.02 . 1 . . . . 43 GLN H . 27136 1 158 . 1 1 47 47 GLN CA C 13 53.419 0.3 . 1 . . . . 43 GLN CA . 27136 1 159 . 1 1 47 47 GLN CB C 13 29.553 0.3 . 1 . . . . 43 GLN CB . 27136 1 160 . 1 1 47 47 GLN N N 15 131.142 0.2 . 1 . . . . 43 GLN N . 27136 1 161 . 1 1 48 48 ASN H H 1 8.939 0.02 . 1 . . . . 44 ASN H . 27136 1 162 . 1 1 48 48 ASN CA C 13 51.874 0.3 . 1 . . . . 44 ASN CA . 27136 1 163 . 1 1 48 48 ASN CB C 13 39.384 0.3 . 1 . . . . 44 ASN CB . 27136 1 164 . 1 1 48 48 ASN N N 15 127.196 0.2 . 1 . . . . 44 ASN N . 27136 1 165 . 1 1 50 50 LYS H H 1 8.677 0.02 . 1 . . . . 46 LYS H . 27136 1 166 . 1 1 50 50 LYS CB C 13 33.51 0.3 . 1 . . . . 46 LYS CB . 27136 1 167 . 1 1 50 50 LYS N N 15 125.932 0.2 . 1 . . . . 46 LYS N . 27136 1 168 . 1 1 51 51 HIS H H 1 7.928 0.02 . 1 . . . . 47 HIS H . 27136 1 169 . 1 1 51 51 HIS CA C 13 56.078 0.3 . 1 . . . . 47 HIS CA . 27136 1 170 . 1 1 51 51 HIS CB C 13 31.593 0.3 . 1 . . . . 47 HIS CB . 27136 1 171 . 1 1 51 51 HIS N N 15 120.018 0.2 . 1 . . . . 47 HIS N . 27136 1 172 . 1 1 52 52 PHE H H 1 8.707 0.02 . 1 . . . . 48 PHE H . 27136 1 173 . 1 1 52 52 PHE CA C 13 56.635 0.3 . 1 . . . . 48 PHE CA . 27136 1 174 . 1 1 52 52 PHE CB C 13 43.341 0.3 . 1 . . . . 48 PHE CB . 27136 1 175 . 1 1 52 52 PHE N N 15 124.879 0.2 . 1 . . . . 48 PHE N . 27136 1 176 . 1 1 53 53 LYS H H 1 8.096 0.02 . 1 . . . . 49 LYS H . 27136 1 177 . 1 1 53 53 LYS CA C 13 55.398 0.3 . 1 . . . . 49 LYS CA . 27136 1 178 . 1 1 53 53 LYS CB C 13 35.55 0.3 . 1 . . . . 49 LYS CB . 27136 1 179 . 1 1 53 53 LYS N N 15 118.969 0.2 . 1 . . . . 49 LYS N . 27136 1 180 . 1 1 54 54 PHE H H 1 9.459 0.02 . 1 . . . . 50 PHE H . 27136 1 181 . 1 1 54 54 PHE CA C 13 56.511 0.3 . 1 . . . . 50 PHE CA . 27136 1 182 . 1 1 54 54 PHE CB C 13 42.846 0.3 . 1 . . . . 50 PHE CB . 27136 1 183 . 1 1 54 54 PHE N N 15 125.218 0.2 . 1 . . . . 50 PHE N . 27136 1 184 . 1 1 55 55 THR H H 1 9.301 0.02 . 1 . . . . 51 THR H . 27136 1 185 . 1 1 55 55 THR CA C 13 62.57 0.3 . 1 . . . . 51 THR CA . 27136 1 186 . 1 1 55 55 THR CB C 13 69.805 0.3 . 1 . . . . 51 THR CB . 27136 1 187 . 1 1 55 55 THR N N 15 120.989 0.2 . 1 . . . . 51 THR N . 27136 1 188 . 1 1 56 56 ILE H H 1 9.42 0.02 . 1 . . . . 52 ILE H . 27136 1 189 . 1 1 56 56 ILE CA C 13 60.53 0.3 . 1 . . . . 52 ILE CA . 27136 1 190 . 1 1 56 56 ILE CB C 13 40.311 0.3 . 1 . . . . 52 ILE CB . 27136 1 191 . 1 1 56 56 ILE N N 15 130.916 0.2 . 1 . . . . 52 ILE N . 27136 1 192 . 1 1 57 57 THR H H 1 8.844 0.02 . 1 . . . . 53 THR H . 27136 1 193 . 1 1 57 57 THR CA C 13 61.581 0.3 . 1 . . . . 53 THR CA . 27136 1 194 . 1 1 57 57 THR CB C 13 70.361 0.3 . 1 . . . . 53 THR CB . 27136 1 195 . 1 1 57 57 THR N N 15 122.26 0.2 . 1 . . . . 53 THR N . 27136 1 196 . 1 1 58 58 ALA H H 1 8.94 0.02 . 1 . . . . 54 ALA H . 27136 1 197 . 1 1 58 58 ALA CA C 13 51.132 0.3 . 1 . . . . 54 ALA CA . 27136 1 198 . 1 1 58 58 ALA CB C 13 19.969 0.3 . 1 . . . . 54 ALA CB . 27136 1 199 . 1 1 58 58 ALA N N 15 130.344 0.2 . 1 . . . . 54 ALA N . 27136 1 200 . 1 1 59 59 GLY H H 1 8.912 0.02 . 1 . . . . 55 GLY H . 27136 1 201 . 1 1 59 59 GLY CA C 13 46.68 0.3 . 1 . . . . 55 GLY CA . 27136 1 202 . 1 1 59 59 GLY N N 15 115.119 0.2 . 1 . . . . 55 GLY N . 27136 1 203 . 1 1 60 60 SER H H 1 8.885 0.02 . 1 . . . . 56 SER H . 27136 1 204 . 1 1 60 60 SER N N 15 122.273 0.2 . 1 . . . . 56 SER N . 27136 1 205 . 1 1 61 61 LYS H H 1 7.771 0.02 . 1 . . . . 57 LYS H . 27136 1 206 . 1 1 61 61 LYS CA C 13 55.583 0.3 . 1 . . . . 57 LYS CA . 27136 1 207 . 1 1 61 61 LYS CB C 13 34.004 0.3 . 1 . . . . 57 LYS CB . 27136 1 208 . 1 1 61 61 LYS N N 15 124.155 0.2 . 1 . . . . 57 LYS N . 27136 1 209 . 1 1 62 62 VAL H H 1 8.223 0.02 . 1 . . . . 58 VAL H . 27136 1 210 . 1 1 62 62 VAL CA C 13 60.654 0.3 . 1 . . . . 58 VAL CA . 27136 1 211 . 1 1 62 62 VAL N N 15 125.433 0.2 . 1 . . . . 58 VAL N . 27136 1 212 . 1 1 63 63 ILE H H 1 8.991 0.02 . 1 . . . . 59 ILE H . 27136 1 213 . 1 1 63 63 ILE CA C 13 58.984 0.3 . 1 . . . . 59 ILE CA . 27136 1 214 . 1 1 63 63 ILE CB C 13 41.486 0.3 . 1 . . . . 59 ILE CB . 27136 1 215 . 1 1 63 63 ILE N N 15 125.17 0.2 . 1 . . . . 59 ILE N . 27136 1 216 . 1 1 65 65 ASN H H 1 9.104 0.02 . 1 . . . . 61 ASN H . 27136 1 217 . 1 1 65 65 ASN CA C 13 52.059 0.3 . 1 . . . . 61 ASN CA . 27136 1 218 . 1 1 65 65 ASN CB C 13 44.825 0.3 . 1 . . . . 61 ASN CB . 27136 1 219 . 1 1 65 65 ASN N N 15 121.865 0.2 . 1 . . . . 61 ASN N . 27136 1 220 . 1 1 66 66 GLU H H 1 8.979 0.02 . 1 . . . . 62 GLU H . 27136 1 221 . 1 1 66 66 GLU CA C 13 54.842 0.3 . 1 . . . . 62 GLU CA . 27136 1 222 . 1 1 66 66 GLU CB C 13 33.448 0.3 . 1 . . . . 62 GLU CB . 27136 1 223 . 1 1 66 66 GLU N N 15 122.211 0.2 . 1 . . . . 62 GLU N . 27136 1 224 . 1 1 67 67 PHE H H 1 8.221 0.02 . 1 . . . . 63 PHE H . 27136 1 225 . 1 1 67 67 PHE CA C 13 56.573 0.3 . 1 . . . . 63 PHE CA . 27136 1 226 . 1 1 67 67 PHE CB C 13 41.3 0.3 . 1 . . . . 63 PHE CB . 27136 1 227 . 1 1 67 67 PHE N N 15 115.486 0.2 . 1 . . . . 63 PHE N . 27136 1 228 . 1 1 68 68 THR H H 1 9.019 0.02 . 1 . . . . 64 THR H . 27136 1 229 . 1 1 68 68 THR CA C 13 61.025 0.3 . 1 . . . . 64 THR CA . 27136 1 230 . 1 1 68 68 THR CB C 13 70.361 0.3 . 1 . . . . 64 THR CB . 27136 1 231 . 1 1 68 68 THR N N 15 118.014 0.2 . 1 . . . . 64 THR N . 27136 1 232 . 1 1 69 69 VAL H H 1 9.137 0.02 . 1 . . . . 65 VAL H . 27136 1 233 . 1 1 69 69 VAL CA C 13 64.116 0.3 . 1 . . . . 65 VAL CA . 27136 1 234 . 1 1 69 69 VAL CB C 13 31.778 0.3 . 1 . . . . 65 VAL CB . 27136 1 235 . 1 1 69 69 VAL N N 15 125.17 0.2 . 1 . . . . 65 VAL N . 27136 1 236 . 1 1 70 70 GLY H H 1 8.787 0.02 . 1 . . . . 66 GLY H . 27136 1 237 . 1 1 70 70 GLY CA C 13 45.134 0.3 . 1 . . . . 66 GLY CA . 27136 1 238 . 1 1 70 70 GLY N N 15 109.412 0.2 . 1 . . . . 66 GLY N . 27136 1 239 . 1 1 71 71 GLU H H 1 7.753 0.02 . 1 . . . . 67 GLU H . 27136 1 240 . 1 1 71 71 GLU CA C 13 54.038 0.3 . 1 . . . . 67 GLU CA . 27136 1 241 . 1 1 71 71 GLU CB C 13 31.655 0.3 . 1 . . . . 67 GLU CB . 27136 1 242 . 1 1 71 71 GLU N N 15 119.065 0.2 . 1 . . . . 67 GLU N . 27136 1 243 . 1 1 72 72 GLU H H 1 8.98 0.02 . 1 . . . . 68 GLU H . 27136 1 244 . 1 1 72 72 GLU CA C 13 57.995 0.3 . 1 . . . . 68 GLU CA . 27136 1 245 . 1 1 72 72 GLU CB C 13 29.862 0.3 . 1 . . . . 68 GLU CB . 27136 1 246 . 1 1 72 72 GLU N N 15 125.997 0.2 . 1 . . . . 68 GLU N . 27136 1 247 . 1 1 73 73 CYS H H 1 8.958 0.02 . 1 . . . . 69 CYS H . 27136 1 248 . 1 1 73 73 CYS CA C 13 55.212 0.3 . 1 . . . . 69 CYS CA . 27136 1 249 . 1 1 73 73 CYS CB C 13 32.026 0.3 . 1 . . . . 69 CYS CB . 27136 1 250 . 1 1 73 73 CYS N N 15 121.97 0.2 . 1 . . . . 69 CYS N . 27136 1 251 . 1 1 74 74 GLU H H 1 8.387 0.02 . 1 . . . . 70 GLU H . 27136 1 252 . 1 1 74 74 GLU CA C 13 55.027 0.3 . 1 . . . . 70 GLU CA . 27136 1 253 . 1 1 74 74 GLU CB C 13 31.778 0.3 . 1 . . . . 70 GLU CB . 27136 1 254 . 1 1 74 74 GLU N N 15 119.979 0.2 . 1 . . . . 70 GLU N . 27136 1 255 . 1 1 75 75 LEU H H 1 8.933 0.02 . 1 . . . . 71 LEU H . 27136 1 256 . 1 1 75 75 LEU CA C 13 52.801 0.3 . 1 . . . . 71 LEU CA . 27136 1 257 . 1 1 75 75 LEU CB C 13 44.145 0.3 . 1 . . . . 71 LEU CB . 27136 1 258 . 1 1 75 75 LEU N N 15 126.478 0.2 . 1 . . . . 71 LEU N . 27136 1 259 . 1 1 76 76 GLU H H 1 8.741 0.02 . 1 . . . . 72 GLU H . 27136 1 260 . 1 1 76 76 GLU CA C 13 54.842 0.3 . 1 . . . . 72 GLU CA . 27136 1 261 . 1 1 76 76 GLU CB C 13 32.026 0.3 . 1 . . . . 72 GLU CB . 27136 1 262 . 1 1 76 76 GLU N N 15 123.273 0.2 . 1 . . . . 72 GLU N . 27136 1 263 . 1 1 77 77 THR H H 1 8.47 0.02 . 1 . . . . 73 THR H . 27136 1 264 . 1 1 77 77 THR CA C 13 59.541 0.3 . 1 . . . . 73 THR CA . 27136 1 265 . 1 1 77 77 THR CB C 13 70.485 0.3 . 1 . . . . 73 THR CB . 27136 1 266 . 1 1 77 77 THR N N 15 114.292 0.2 . 1 . . . . 73 THR N . 27136 1 267 . 1 1 78 78 MET H H 1 9.457 0.02 . 1 . . . . 74 MET H . 27136 1 268 . 1 1 78 78 MET CA C 13 57.995 0.3 . 1 . . . . 74 MET CA . 27136 1 269 . 1 1 78 78 MET CB C 13 32.582 0.3 . 1 . . . . 74 MET CB . 27136 1 270 . 1 1 78 78 MET N N 15 117.899 0.2 . 1 . . . . 74 MET N . 27136 1 271 . 1 1 79 79 THR H H 1 7.879 0.02 . 1 . . . . 75 THR H . 27136 1 272 . 1 1 79 79 THR CA C 13 61.767 0.3 . 1 . . . . 75 THR CA . 27136 1 273 . 1 1 79 79 THR CB C 13 69.186 0.3 . 1 . . . . 75 THR CB . 27136 1 274 . 1 1 79 79 THR N N 15 107.136 0.2 . 1 . . . . 75 THR N . 27136 1 275 . 1 1 80 80 GLY H H 1 7.67 0.02 . 1 . . . . 76 GLY H . 27136 1 276 . 1 1 80 80 GLY CA C 13 44.639 0.3 . 1 . . . . 76 GLY CA . 27136 1 277 . 1 1 80 80 GLY N N 15 110.023 0.2 . 1 . . . . 76 GLY N . 27136 1 278 . 1 1 81 81 GLU H H 1 7.18 0.02 . 1 . . . . 77 GLU H . 27136 1 279 . 1 1 81 81 GLU CA C 13 56.14 0.3 . 1 . . . . 77 GLU CA . 27136 1 280 . 1 1 81 81 GLU CB C 13 29.862 0.3 . 1 . . . . 77 GLU CB . 27136 1 281 . 1 1 81 81 GLU N N 15 121.469 0.2 . 1 . . . . 77 GLU N . 27136 1 282 . 1 1 82 82 LYS H H 1 8.28 0.02 . 1 . . . . 78 LYS H . 27136 1 283 . 1 1 82 82 LYS CA C 13 54.471 0.3 . 1 . . . . 78 LYS CA . 27136 1 284 . 1 1 82 82 LYS CB C 13 33.695 0.3 . 1 . . . . 78 LYS CB . 27136 1 285 . 1 1 82 82 LYS N N 15 121.655 0.2 . 1 . . . . 78 LYS N . 27136 1 286 . 1 1 83 83 VAL H H 1 8.741 0.02 . 1 . . . . 79 VAL H . 27136 1 287 . 1 1 83 83 VAL CA C 13 60.097 0.3 . 1 . . . . 79 VAL CA . 27136 1 288 . 1 1 83 83 VAL N N 15 122.51 0.2 . 1 . . . . 79 VAL N . 27136 1 289 . 1 1 84 84 LYS H H 1 8.081 0.02 . 1 . . . . 80 LYS H . 27136 1 290 . 1 1 84 84 LYS CA C 13 54.78 0.3 . 1 . . . . 80 LYS CA . 27136 1 291 . 1 1 84 84 LYS CB C 13 33.139 0.3 . 1 . . . . 80 LYS CB . 27136 1 292 . 1 1 84 84 LYS N N 15 126.155 0.2 . 1 . . . . 80 LYS N . 27136 1 293 . 1 1 85 85 THR H H 1 8.372 0.02 . 1 . . . . 81 THR H . 27136 1 294 . 1 1 85 85 THR CA C 13 59.417 0.3 . 1 . . . . 81 THR CA . 27136 1 295 . 1 1 85 85 THR CB C 13 69.557 0.3 . 1 . . . . 81 THR CB . 27136 1 296 . 1 1 85 85 THR N N 15 117.988 0.2 . 1 . . . . 81 THR N . 27136 1 297 . 1 1 86 86 VAL H H 1 8.079 0.02 . 1 . . . . 82 VAL H . 27136 1 298 . 1 1 86 86 VAL CA C 13 61.396 0.3 . 1 . . . . 82 VAL CA . 27136 1 299 . 1 1 86 86 VAL CB C 13 34.561 0.3 . 1 . . . . 82 VAL CB . 27136 1 300 . 1 1 86 86 VAL N N 15 120.094 0.2 . 1 . . . . 82 VAL N . 27136 1 301 . 1 1 87 87 VAL H H 1 9.743 0.02 . 1 . . . . 83 VAL H . 27136 1 302 . 1 1 87 87 VAL CA C 13 61.025 0.3 . 1 . . . . 83 VAL CA . 27136 1 303 . 1 1 87 87 VAL CB C 13 31.717 0.3 . 1 . . . . 83 VAL CB . 27136 1 304 . 1 1 87 87 VAL N N 15 133.832 0.2 . 1 . . . . 83 VAL N . 27136 1 305 . 1 1 88 88 GLN H H 1 8.811 0.02 . 1 . . . . 84 GLN H . 27136 1 306 . 1 1 88 88 GLN CA C 13 53.667 0.3 . 1 . . . . 84 GLN CA . 27136 1 307 . 1 1 88 88 GLN CB C 13 30.666 0.3 . 1 . . . . 84 GLN CB . 27136 1 308 . 1 1 88 88 GLN N N 15 124.549 0.2 . 1 . . . . 84 GLN N . 27136 1 309 . 1 1 89 89 LEU H H 1 8.454 0.02 . 1 . . . . 85 LEU H . 27136 1 310 . 1 1 89 89 LEU CA C 13 53.914 0.3 . 1 . . . . 85 LEU CA . 27136 1 311 . 1 1 89 89 LEU CB C 13 44.33 0.3 . 1 . . . . 85 LEU CB . 27136 1 312 . 1 1 89 89 LEU N N 15 123.386 0.2 . 1 . . . . 85 LEU N . 27136 1 313 . 1 1 90 90 GLU H H 1 9.033 0.02 . 1 . . . . 86 GLU H . 27136 1 314 . 1 1 90 90 GLU CA C 13 55.212 0.3 . 1 . . . . 86 GLU CA . 27136 1 315 . 1 1 90 90 GLU CB C 13 31.407 0.3 . 1 . . . . 86 GLU CB . 27136 1 316 . 1 1 90 90 GLU N N 15 128.253 0.2 . 1 . . . . 86 GLU N . 27136 1 317 . 1 1 91 91 GLY H H 1 8.387 0.02 . 1 . . . . 87 GLY H . 27136 1 318 . 1 1 91 91 GLY CA C 13 45.752 0.3 . 1 . . . . 87 GLY CA . 27136 1 319 . 1 1 91 91 GLY N N 15 112.615 0.2 . 1 . . . . 87 GLY N . 27136 1 320 . 1 1 92 92 ASP H H 1 8.416 0.02 . 1 . . . . 88 ASP H . 27136 1 321 . 1 1 92 92 ASP CA C 13 54.594 0.3 . 1 . . . . 88 ASP CA . 27136 1 322 . 1 1 92 92 ASP CB C 13 41.548 0.3 . 1 . . . . 88 ASP CB . 27136 1 323 . 1 1 92 92 ASP N N 15 117.902 0.2 . 1 . . . . 88 ASP N . 27136 1 324 . 1 1 93 93 ASN H H 1 8.111 0.02 . 1 . . . . 89 ASN H . 27136 1 325 . 1 1 93 93 ASN CA C 13 53.172 0.3 . 1 . . . . 89 ASN CA . 27136 1 326 . 1 1 93 93 ASN CB C 13 39.446 0.3 . 1 . . . . 89 ASN CB . 27136 1 327 . 1 1 93 93 ASN N N 15 114.472 0.2 . 1 . . . . 89 ASN N . 27136 1 328 . 1 1 94 94 LYS H H 1 7.4 0.02 . 1 . . . . 90 LYS H . 27136 1 329 . 1 1 94 94 LYS CA C 13 55.027 0.3 . 1 . . . . 90 LYS CA . 27136 1 330 . 1 1 94 94 LYS CB C 13 35.798 0.3 . 1 . . . . 90 LYS CB . 27136 1 331 . 1 1 94 94 LYS N N 15 118.29 0.2 . 1 . . . . 90 LYS N . 27136 1 332 . 1 1 95 95 LEU H H 1 8.902 0.02 . 1 . . . . 91 LEU H . 27136 1 333 . 1 1 95 95 LEU CA C 13 52.677 0.3 . 1 . . . . 91 LEU CA . 27136 1 334 . 1 1 95 95 LEU CB C 13 44.207 0.3 . 1 . . . . 91 LEU CB . 27136 1 335 . 1 1 95 95 LEU N N 15 123.741 0.2 . 1 . . . . 91 LEU N . 27136 1 336 . 1 1 96 96 VAL H H 1 9.234 0.02 . 1 . . . . 92 VAL H . 27136 1 337 . 1 1 96 96 VAL CA C 13 60.468 0.3 . 1 . . . . 92 VAL CA . 27136 1 338 . 1 1 96 96 VAL CB C 13 35.55 0.3 . 1 . . . . 92 VAL CB . 27136 1 339 . 1 1 96 96 VAL N N 15 123.067 0.2 . 1 . . . . 92 VAL N . 27136 1 340 . 1 1 97 97 THR H H 1 8.726 0.02 . 1 . . . . 93 THR H . 27136 1 341 . 1 1 97 97 THR CA C 13 61.272 0.3 . 1 . . . . 93 THR CA . 27136 1 342 . 1 1 97 97 THR CB C 13 69.372 0.3 . 1 . . . . 93 THR CB . 27136 1 343 . 1 1 97 97 THR N N 15 119.902 0.2 . 1 . . . . 93 THR N . 27136 1 344 . 1 1 98 98 THR H H 1 8.048 0.02 . 1 . . . . 94 THR H . 27136 1 345 . 1 1 98 98 THR CA C 13 60.468 0.3 . 1 . . . . 94 THR CA . 27136 1 346 . 1 1 98 98 THR CB C 13 71.289 0.3 . 1 . . . . 94 THR CB . 27136 1 347 . 1 1 98 98 THR N N 15 118.94 0.2 . 1 . . . . 94 THR N . 27136 1 348 . 1 1 99 99 PHE H H 1 8.649 0.02 . 1 . . . . 95 PHE H . 27136 1 349 . 1 1 99 99 PHE CA C 13 57.253 0.3 . 1 . . . . 95 PHE CA . 27136 1 350 . 1 1 99 99 PHE CB C 13 41.424 0.3 . 1 . . . . 95 PHE CB . 27136 1 351 . 1 1 99 99 PHE N N 15 124.869 0.2 . 1 . . . . 95 PHE N . 27136 1 352 . 1 1 100 100 LYS H H 1 8.774 0.02 . 1 . . . . 96 LYS H . 27136 1 353 . 1 1 100 100 LYS CA C 13 58.428 0.3 . 1 . . . . 96 LYS CA . 27136 1 354 . 1 1 100 100 LYS CB C 13 29.553 0.3 . 1 . . . . 96 LYS CB . 27136 1 355 . 1 1 100 100 LYS N N 15 124.994 0.2 . 1 . . . . 96 LYS N . 27136 1 356 . 1 1 102 102 ILE H H 1 8.563 0.02 . 1 . . . . 98 ILE H . 27136 1 357 . 1 1 102 102 ILE CA C 13 60.901 0.3 . 1 . . . . 98 ILE CA . 27136 1 358 . 1 1 102 102 ILE CB C 13 39.817 0.3 . 1 . . . . 98 ILE CB . 27136 1 359 . 1 1 102 102 ILE N N 15 121.963 0.2 . 1 . . . . 98 ILE N . 27136 1 360 . 1 1 103 103 LYS H H 1 8.345 0.02 . 1 . . . . 99 LYS H . 27136 1 361 . 1 1 103 103 LYS CA C 13 55.027 0.3 . 1 . . . . 99 LYS CA . 27136 1 362 . 1 1 103 103 LYS CB C 13 33.881 0.3 . 1 . . . . 99 LYS CB . 27136 1 363 . 1 1 103 103 LYS N N 15 127.623 0.2 . 1 . . . . 99 LYS N . 27136 1 364 . 1 1 104 104 SER H H 1 8.862 0.02 . 1 . . . . 100 SER H . 27136 1 365 . 1 1 104 104 SER CA C 13 56.078 0.3 . 1 . . . . 100 SER CA . 27136 1 366 . 1 1 104 104 SER CB C 13 64.487 0.3 . 1 . . . . 100 SER CB . 27136 1 367 . 1 1 104 104 SER N N 15 120.653 0.2 . 1 . . . . 100 SER N . 27136 1 368 . 1 1 105 105 VAL H H 1 8.867 0.02 . 1 . . . . 101 VAL H . 27136 1 369 . 1 1 105 105 VAL CA C 13 61.519 0.3 . 1 . . . . 101 VAL CA . 27136 1 370 . 1 1 105 105 VAL CB C 13 34.994 0.3 . 1 . . . . 101 VAL CB . 27136 1 371 . 1 1 105 105 VAL N N 15 128.33 0.2 . 1 . . . . 101 VAL N . 27136 1 372 . 1 1 106 106 THR H H 1 9.278 0.02 . 1 . . . . 102 THR H . 27136 1 373 . 1 1 106 106 THR CA C 13 61.952 0.3 . 1 . . . . 102 THR CA . 27136 1 374 . 1 1 106 106 THR CB C 13 70.052 0.3 . 1 . . . . 102 THR CB . 27136 1 375 . 1 1 106 106 THR N N 15 128.167 0.2 . 1 . . . . 102 THR N . 27136 1 376 . 1 1 107 107 GLU H H 1 8.94 0.02 . 1 . . . . 103 GLU H . 27136 1 377 . 1 1 107 107 GLU CA C 13 53.79 0.3 . 1 . . . . 103 GLU CA . 27136 1 378 . 1 1 107 107 GLU CB C 13 33.819 0.3 . 1 . . . . 103 GLU CB . 27136 1 379 . 1 1 107 107 GLU N N 15 127.109 0.2 . 1 . . . . 103 GLU N . 27136 1 380 . 1 1 108 108 LEU H H 1 8.418 0.02 . 1 . . . . 104 LEU H . 27136 1 381 . 1 1 108 108 LEU CA C 13 53.605 0.3 . 1 . . . . 104 LEU CA . 27136 1 382 . 1 1 108 108 LEU CB C 13 44.516 0.3 . 1 . . . . 104 LEU CB . 27136 1 383 . 1 1 108 108 LEU N N 15 128.441 0.2 . 1 . . . . 104 LEU N . 27136 1 384 . 1 1 109 109 ASN H H 1 8.85 0.02 . 1 . . . . 105 ASN H . 27136 1 385 . 1 1 109 109 ASN CA C 13 52.43 0.3 . 1 . . . . 105 ASN CA . 27136 1 386 . 1 1 109 109 ASN CB C 13 40.126 0.3 . 1 . . . . 105 ASN CB . 27136 1 387 . 1 1 109 109 ASN N N 15 126.278 0.2 . 1 . . . . 105 ASN N . 27136 1 388 . 1 1 110 110 GLY H H 1 8.881 0.02 . 1 . . . . 106 GLY H . 27136 1 389 . 1 1 110 110 GLY CA C 13 47.669 0.3 . 1 . . . . 106 GLY CA . 27136 1 390 . 1 1 110 110 GLY N N 15 115.475 0.2 . 1 . . . . 106 GLY N . 27136 1 391 . 1 1 111 111 ASP H H 1 8.86 0.02 . 1 . . . . 107 ASP H . 27136 1 392 . 1 1 111 111 ASP CA C 13 53.852 0.3 . 1 . . . . 107 ASP CA . 27136 1 393 . 1 1 111 111 ASP CB C 13 41.795 0.3 . 1 . . . . 107 ASP CB . 27136 1 394 . 1 1 111 111 ASP N N 15 127.109 0.2 . 1 . . . . 107 ASP N . 27136 1 395 . 1 1 112 112 ILE H H 1 7.87 0.02 . 1 . . . . 108 ILE H . 27136 1 396 . 1 1 112 112 ILE CA C 13 58.737 0.3 . 1 . . . . 108 ILE CA . 27136 1 397 . 1 1 112 112 ILE CB C 13 39.136 0.3 . 1 . . . . 108 ILE CB . 27136 1 398 . 1 1 112 112 ILE N N 15 119.931 0.2 . 1 . . . . 108 ILE N . 27136 1 399 . 1 1 113 113 ILE H H 1 8.701 0.02 . 1 . . . . 109 ILE H . 27136 1 400 . 1 1 113 113 ILE CA C 13 59.046 0.3 . 1 . . . . 109 ILE CA . 27136 1 401 . 1 1 113 113 ILE CB C 13 40.559 0.3 . 1 . . . . 109 ILE CB . 27136 1 402 . 1 1 113 113 ILE N N 15 126.364 0.2 . 1 . . . . 109 ILE N . 27136 1 403 . 1 1 114 114 THR H H 1 8.845 0.02 . 1 . . . . 110 THR H . 27136 1 404 . 1 1 114 114 THR CA C 13 61.21 0.3 . 1 . . . . 110 THR CA . 27136 1 405 . 1 1 114 114 THR CB C 13 69.743 0.3 . 1 . . . . 110 THR CB . 27136 1 406 . 1 1 114 114 THR N N 15 123.732 0.2 . 1 . . . . 110 THR N . 27136 1 407 . 1 1 115 115 ASN H H 1 9.149 0.02 . 1 . . . . 111 ASN H . 27136 1 408 . 1 1 115 115 ASN CA C 13 51.503 0.3 . 1 . . . . 111 ASN CA . 27136 1 409 . 1 1 115 115 ASN CB C 13 41.548 0.3 . 1 . . . . 111 ASN CB . 27136 1 410 . 1 1 115 115 ASN N N 15 127.349 0.2 . 1 . . . . 111 ASN N . 27136 1 411 . 1 1 116 116 THR H H 1 9.262 0.02 . 1 . . . . 112 THR H . 27136 1 412 . 1 1 116 116 THR CA C 13 61.828 0.3 . 1 . . . . 112 THR CA . 27136 1 413 . 1 1 116 116 THR CB C 13 69.495 0.3 . 1 . . . . 112 THR CB . 27136 1 414 . 1 1 116 116 THR N N 15 122.98 0.2 . 1 . . . . 112 THR N . 27136 1 415 . 1 1 117 117 MET H H 1 9.428 0.02 . 1 . . . . 113 MET H . 27136 1 416 . 1 1 117 117 MET CA C 13 53.914 0.3 . 1 . . . . 113 MET CA . 27136 1 417 . 1 1 117 117 MET CB C 13 36.23 0.3 . 1 . . . . 113 MET CB . 27136 1 418 . 1 1 117 117 MET N N 15 128.148 0.2 . 1 . . . . 113 MET N . 27136 1 419 . 1 1 118 118 THR H H 1 8.913 0.02 . 1 . . . . 114 THR H . 27136 1 420 . 1 1 118 118 THR CA C 13 60.839 0.3 . 1 . . . . 114 THR CA . 27136 1 421 . 1 1 118 118 THR CB C 13 70.794 0.3 . 1 . . . . 114 THR CB . 27136 1 422 . 1 1 118 118 THR N N 15 117.815 0.2 . 1 . . . . 114 THR N . 27136 1 423 . 1 1 119 119 LEU H H 1 8.668 0.02 . 1 . . . . 115 LEU H . 27136 1 424 . 1 1 119 119 LEU CA C 13 54.1 0.3 . 1 . . . . 115 LEU CA . 27136 1 425 . 1 1 119 119 LEU CB C 13 44.516 0.3 . 1 . . . . 115 LEU CB . 27136 1 426 . 1 1 119 119 LEU N N 15 128.811 0.2 . 1 . . . . 115 LEU N . 27136 1 427 . 1 1 120 120 GLY H H 1 9.246 0.02 . 1 . . . . 116 GLY H . 27136 1 428 . 1 1 120 120 GLY CA C 13 47.174 0.3 . 1 . . . . 116 GLY CA . 27136 1 429 . 1 1 120 120 GLY N N 15 117.937 0.2 . 1 . . . . 116 GLY N . 27136 1 430 . 1 1 121 121 ASP H H 1 8.617 0.02 . 1 . . . . 117 ASP H . 27136 1 431 . 1 1 121 121 ASP CA C 13 54.038 0.3 . 1 . . . . 117 ASP CA . 27136 1 432 . 1 1 121 121 ASP CB C 13 40.682 0.3 . 1 . . . . 117 ASP CB . 27136 1 433 . 1 1 121 121 ASP N N 15 126.268 0.2 . 1 . . . . 117 ASP N . 27136 1 434 . 1 1 122 122 ILE H H 1 8.291 0.02 . 1 . . . . 118 ILE H . 27136 1 435 . 1 1 122 122 ILE CA C 13 61.705 0.3 . 1 . . . . 118 ILE CA . 27136 1 436 . 1 1 122 122 ILE CB C 13 38.518 0.3 . 1 . . . . 118 ILE CB . 27136 1 437 . 1 1 122 122 ILE N N 15 122.549 0.2 . 1 . . . . 118 ILE N . 27136 1 438 . 1 1 123 123 VAL H H 1 8.331 0.02 . 1 . . . . 119 VAL H . 27136 1 439 . 1 1 123 123 VAL CA C 13 61.519 0.3 . 1 . . . . 119 VAL CA . 27136 1 440 . 1 1 123 123 VAL CB C 13 31.902 0.3 . 1 . . . . 119 VAL CB . 27136 1 441 . 1 1 123 123 VAL N N 15 127.537 0.2 . 1 . . . . 119 VAL N . 27136 1 442 . 1 1 124 124 PHE H H 1 9.268 0.02 . 1 . . . . 120 PHE H . 27136 1 443 . 1 1 124 124 PHE CA C 13 53.914 0.3 . 1 . . . . 120 PHE CA . 27136 1 444 . 1 1 124 124 PHE CB C 13 40.806 0.3 . 1 . . . . 120 PHE CB . 27136 1 445 . 1 1 124 124 PHE N N 15 131.541 0.2 . 1 . . . . 120 PHE N . 27136 1 446 . 1 1 125 125 LYS H H 1 7.982 0.02 . 1 . . . . 121 LYS H . 27136 1 447 . 1 1 125 125 LYS CA C 13 54.223 0.3 . 1 . . . . 121 LYS CA . 27136 1 448 . 1 1 125 125 LYS CB C 13 36.972 0.3 . 1 . . . . 121 LYS CB . 27136 1 449 . 1 1 125 125 LYS N N 15 127.902 0.2 . 1 . . . . 121 LYS N . 27136 1 450 . 1 1 126 126 ARG H H 1 8.612 0.02 . 1 . . . . 122 ARG H . 27136 1 451 . 1 1 126 126 ARG CA C 13 55.027 0.3 . 1 . . . . 122 ARG CA . 27136 1 452 . 1 1 126 126 ARG CB C 13 34.314 0.3 . 1 . . . . 122 ARG CB . 27136 1 453 . 1 1 126 126 ARG N N 15 121.914 0.2 . 1 . . . . 122 ARG N . 27136 1 454 . 1 1 127 127 ILE H H 1 8.678 0.02 . 1 . . . . 123 ILE H . 27136 1 455 . 1 1 127 127 ILE CA C 13 60.839 0.3 . 1 . . . . 123 ILE CA . 27136 1 456 . 1 1 127 127 ILE CB C 13 39.446 0.3 . 1 . . . . 123 ILE CB . 27136 1 457 . 1 1 127 127 ILE N N 15 125.893 0.2 . 1 . . . . 123 ILE N . 27136 1 458 . 1 1 128 128 SER H H 1 9.212 0.02 . 1 . . . . 124 SER H . 27136 1 459 . 1 1 128 128 SER CA C 13 57.315 0.3 . 1 . . . . 124 SER CA . 27136 1 460 . 1 1 128 128 SER CB C 13 65.415 0.3 . 1 . . . . 124 SER CB . 27136 1 461 . 1 1 128 128 SER N N 15 122.547 0.2 . 1 . . . . 124 SER N . 27136 1 462 . 1 1 129 129 LYS H H 1 8.592 0.02 . 1 . . . . 125 LYS H . 27136 1 463 . 1 1 129 129 LYS CA C 13 54.285 0.3 . 1 . . . . 125 LYS CA . 27136 1 464 . 1 1 129 129 LYS CB C 13 36.91 0.3 . 1 . . . . 125 LYS CB . 27136 1 465 . 1 1 129 129 LYS N N 15 122.905 0.2 . 1 . . . . 125 LYS N . 27136 1 466 . 1 1 130 130 ARG H H 1 9.21 0.02 . 1 . . . . 126 ARG H . 27136 1 467 . 1 1 130 130 ARG CA C 13 57.006 0.3 . 1 . . . . 126 ARG CA . 27136 1 468 . 1 1 130 130 ARG CB C 13 31.346 0.3 . 1 . . . . 126 ARG CB . 27136 1 469 . 1 1 130 130 ARG N N 15 129.334 0.2 . 1 . . . . 126 ARG N . 27136 1 470 . 1 1 131 131 ILE H H 1 8.604 0.02 . 1 . . . . 127 ILE H . 27136 1 471 . 1 1 131 131 ILE CA C 13 60.654 0.3 . 1 . . . . 127 ILE CA . 27136 1 472 . 1 1 131 131 ILE CB C 13 39.322 0.3 . 1 . . . . 127 ILE CB . 27136 1 473 . 1 1 131 131 ILE N N 15 126.172 0.2 . 1 . . . . 127 ILE N . 27136 1 474 . 1 1 132 132 LEU H H 1 8.269 0.02 . 1 . . . . 128 LEU H . 27136 1 475 . 1 1 132 132 LEU CA C 13 54.656 0.3 . 1 . . . . 128 LEU CA . 27136 1 476 . 1 1 132 132 LEU CB C 13 42.413 0.3 . 1 . . . . 128 LEU CB . 27136 1 477 . 1 1 132 132 LEU N N 15 127.056 0.2 . 1 . . . . 128 LEU N . 27136 1 478 . 1 1 133 133 VAL H H 1 8.017 0.02 . 1 . . . . 129 VAL H . 27136 1 479 . 1 1 133 133 VAL CA C 13 59.417 0.3 . 1 . . . . 129 VAL CA . 27136 1 480 . 1 1 133 133 VAL CB C 13 32.52 0.3 . 1 . . . . 129 VAL CB . 27136 1 481 . 1 1 133 133 VAL N N 15 122.963 0.2 . 1 . . . . 129 VAL N . 27136 1 482 . 1 1 135 135 ARG H H 1 7.93 0.02 . 1 . . . . 131 ARG H . 27136 1 483 . 1 1 135 135 ARG CA C 13 57.686 0.3 . 1 . . . . 131 ARG CA . 27136 1 484 . 1 1 135 135 ARG CB C 13 30.851 0.3 . 1 . . . . 131 ARG CB . 27136 1 485 . 1 1 135 135 ARG N N 15 125.395 0.2 . 1 . . . . 131 ARG N . 27136 1 stop_ save_