data_17767 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17767 _Entry.Title ; NMR structure of cl-BABP/SS complexed with glycochenodeoxycholic and glycocholic acids ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-07-07 _Entry.Accession_date 2011-07-07 _Entry.Last_release_date 2012-03-27 _Entry.Original_release_date 2012-03-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'The first 10 (1-10) structures of the deposited bundle correspond to cluster 2( see paper) and the second ten structures (11-20) belong to cluster 1 (see paper)' _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 Simona Tomaselli . . . 17767 2 Clelia Cogliati . . . 17767 3 Katiuscia Pagano . . . 17767 4 Lucia Zetta . . . 17767 5 Serena Zanzoni . . . 17767 6 Michael Assfalg . . . 17767 7 Henriette Molinari . . . 17767 8 Laura Ragona . . . 17767 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17767 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'bile acid binding protein' . 17767 'bile acids' . 17767 'heterotypic complex' . 17767 liver . 17767 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17767 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 548 17767 '15N chemical shifts' 129 17767 '1H chemical shifts' 823 17767 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-03-27 2011-07-07 original author . 17767 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JN3 'entry containing coordinates of cl-BABP complexed with chenodeoxycholic acid' 17767 PDB 2LFO 'BMRB Entry Tracking System' 17767 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 17767 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22298334 _Citation.Full_citation . _Citation.Title 'A disulfide bridge allows for site-selective binding in liver bile Acid binding protein thereby stabilising the orientation of key amino Acid side chains.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full 'Chemistry (Weinheim an der Bergstrasse, Germany)' _Citation.Journal_volume 18 _Citation.Journal_issue 10 _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 2857 _Citation.Page_last 2866 _Citation.Year 2012 _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 Simona Tomaselli . . . 17767 1 2 Michael Assfalg . . . 17767 1 3 Katiuscia Pagano . . . 17767 1 4 Clelia Cogliati . . . 17767 1 5 Serena Zanzoni . . . 17767 1 6 Henriette Molinari . . . 17767 1 7 Laura Ragona . . . 17767 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17767 _Assembly.ID 1 _Assembly.Name 'cl-BABP/SS complex' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 cl_BABP 1 $cl_BABP A . yes native no no . . . 17767 1 2 6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL 2 $CHO B . no native no no . . . 17767 1 3 'SUGAR (4,5-DEHYDRO-D-GLUCURONIC ACID)' 3 $GCH C . no native no no . . . 17767 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 cl_BABP 1 CYS 80 80 SG . 1 cl_BABP 1 CYS 91 91 SG . cl_BABP 80 CYS SG . cl_BABP 91 CYS SG 17767 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cl_BABP _Entity.Sf_category entity _Entity.Sf_framecode cl_BABP _Entity.Entry_ID 17767 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cl_BABP _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _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 man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14102.333 _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 . . . . 17767 1 2 no BMRB 15854 . Gd(III)-chelate . . . . . 100.00 125 99.20 99.20 1.18e-84 . . . . 17767 1 3 no BMRB 16309 . holo_T91C . . . . . 100.00 125 100.00 100.00 5.72e-86 . . . . 17767 1 4 no BMRB 16310 . cL-BABP_T91C . . . . . 100.00 125 100.00 100.00 5.72e-86 . . . . 17767 1 5 no BMRB 16458 . cL-BABP . . . . . 100.00 125 99.20 99.20 1.18e-84 . . . . 17767 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 . . . . 17767 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 . . . . 17767 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 . . . . 17767 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 . . . . 17767 1 10 no PDB 2JN3 . "Nmr Structure Of Cl-Babp Complexed To Chenodeoxycholic Acid" . . . . . 100.00 125 99.20 99.20 1.18e-84 . . . . 17767 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 . . . . 17767 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 . . . . 17767 1 13 no GB AAK58094 . "liver basic fatty acid binding protein [Gallus gallus]" . . . . . 100.00 126 100.00 100.00 5.24e-86 . . . . 17767 1 14 no GB ADE59142 . "liver basic fatty acid binding protein [synthetic construct]" . . . . . 100.00 135 100.00 100.00 6.31e-86 . . . . 17767 1 15 no GB ADE59143 . "liver basic fatty acid binding protein [synthetic construct]" . . . . . 100.00 135 99.20 99.20 1.16e-84 . . . . 17767 1 16 no GB ADE59144 . "liver basic fatty acid binding protein [synthetic construct]" . . . . . 100.00 135 99.20 99.20 1.16e-84 . . . . 17767 1 17 no GB ADE59145 . "liver basic fatty acid binding protein [synthetic construct]" . . . . . 100.00 135 99.20 99.20 1.16e-84 . . . . 17767 1 18 no PRF 2106165A . "fatty acid-binding protein [Gallus gallus]" . . . . . 100.00 125 99.20 99.20 1.18e-84 . . . . 17767 1 19 no REF NP_989965 . "fatty acid-binding protein, liver [Gallus gallus]" . . . . . 100.00 126 100.00 100.00 5.24e-86 . . . . 17767 1 20 no REF XP_003212677 . "PREDICTED: fatty acid-binding protein, liver [Meleagris gallopavo]" . . . . . 100.00 126 97.60 99.20 4.87e-84 . . . . 17767 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 . . . . 17767 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 . 17767 1 2 . PHE . 17767 1 3 . SER . 17767 1 4 . GLY . 17767 1 5 . THR . 17767 1 6 . TRP . 17767 1 7 . GLN . 17767 1 8 . VAL . 17767 1 9 . TYR . 17767 1 10 . ALA . 17767 1 11 . GLN . 17767 1 12 . GLU . 17767 1 13 . ASN . 17767 1 14 . TYR . 17767 1 15 . GLU . 17767 1 16 . GLU . 17767 1 17 . PHE . 17767 1 18 . LEU . 17767 1 19 . LYS . 17767 1 20 . ALA . 17767 1 21 . LEU . 17767 1 22 . ALA . 17767 1 23 . LEU . 17767 1 24 . PRO . 17767 1 25 . GLU . 17767 1 26 . ASP . 17767 1 27 . LEU . 17767 1 28 . ILE . 17767 1 29 . LYS . 17767 1 30 . MET . 17767 1 31 . ALA . 17767 1 32 . ARG . 17767 1 33 . ASP . 17767 1 34 . ILE . 17767 1 35 . LYS . 17767 1 36 . PRO . 17767 1 37 . ILE . 17767 1 38 . VAL . 17767 1 39 . GLU . 17767 1 40 . ILE . 17767 1 41 . GLN . 17767 1 42 . GLN . 17767 1 43 . LYS . 17767 1 44 . GLY . 17767 1 45 . ASP . 17767 1 46 . ASP . 17767 1 47 . PHE . 17767 1 48 . VAL . 17767 1 49 . VAL . 17767 1 50 . THR . 17767 1 51 . SER . 17767 1 52 . LYS . 17767 1 53 . THR . 17767 1 54 . PRO . 17767 1 55 . ARG . 17767 1 56 . GLN . 17767 1 57 . THR . 17767 1 58 . VAL . 17767 1 59 . THR . 17767 1 60 . ASN . 17767 1 61 . SER . 17767 1 62 . PHE . 17767 1 63 . THR . 17767 1 64 . LEU . 17767 1 65 . GLY . 17767 1 66 . LYS . 17767 1 67 . GLU . 17767 1 68 . ALA . 17767 1 69 . ASP . 17767 1 70 . ILE . 17767 1 71 . THR . 17767 1 72 . THR . 17767 1 73 . MET . 17767 1 74 . ASP . 17767 1 75 . GLY . 17767 1 76 . LYS . 17767 1 77 . LYS . 17767 1 78 . LEU . 17767 1 79 . LYS . 17767 1 80 . CYS . 17767 1 81 . THR . 17767 1 82 . VAL . 17767 1 83 . HIS . 17767 1 84 . LEU . 17767 1 85 . ALA . 17767 1 86 . ASN . 17767 1 87 . GLY . 17767 1 88 . LYS . 17767 1 89 . LEU . 17767 1 90 . VAL . 17767 1 91 . CYS . 17767 1 92 . LYS . 17767 1 93 . SER . 17767 1 94 . GLU . 17767 1 95 . LYS . 17767 1 96 . PHE . 17767 1 97 . SER . 17767 1 98 . HIS . 17767 1 99 . GLU . 17767 1 100 . GLN . 17767 1 101 . GLU . 17767 1 102 . VAL . 17767 1 103 . LYS . 17767 1 104 . GLY . 17767 1 105 . ASN . 17767 1 106 . GLU . 17767 1 107 . MET . 17767 1 108 . VAL . 17767 1 109 . GLU . 17767 1 110 . THR . 17767 1 111 . ILE . 17767 1 112 . THR . 17767 1 113 . PHE . 17767 1 114 . GLY . 17767 1 115 . GLY . 17767 1 116 . VAL . 17767 1 117 . THR . 17767 1 118 . LEU . 17767 1 119 . ILE . 17767 1 120 . ARG . 17767 1 121 . ARG . 17767 1 122 . SER . 17767 1 123 . LYS . 17767 1 124 . ARG . 17767 1 125 . VAL . 17767 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 17767 1 . PHE 2 2 17767 1 . SER 3 3 17767 1 . GLY 4 4 17767 1 . THR 5 5 17767 1 . TRP 6 6 17767 1 . GLN 7 7 17767 1 . VAL 8 8 17767 1 . TYR 9 9 17767 1 . ALA 10 10 17767 1 . GLN 11 11 17767 1 . GLU 12 12 17767 1 . ASN 13 13 17767 1 . TYR 14 14 17767 1 . GLU 15 15 17767 1 . GLU 16 16 17767 1 . PHE 17 17 17767 1 . LEU 18 18 17767 1 . LYS 19 19 17767 1 . ALA 20 20 17767 1 . LEU 21 21 17767 1 . ALA 22 22 17767 1 . LEU 23 23 17767 1 . PRO 24 24 17767 1 . GLU 25 25 17767 1 . ASP 26 26 17767 1 . LEU 27 27 17767 1 . ILE 28 28 17767 1 . LYS 29 29 17767 1 . MET 30 30 17767 1 . ALA 31 31 17767 1 . ARG 32 32 17767 1 . ASP 33 33 17767 1 . ILE 34 34 17767 1 . LYS 35 35 17767 1 . PRO 36 36 17767 1 . ILE 37 37 17767 1 . VAL 38 38 17767 1 . GLU 39 39 17767 1 . ILE 40 40 17767 1 . GLN 41 41 17767 1 . GLN 42 42 17767 1 . LYS 43 43 17767 1 . GLY 44 44 17767 1 . ASP 45 45 17767 1 . ASP 46 46 17767 1 . PHE 47 47 17767 1 . VAL 48 48 17767 1 . VAL 49 49 17767 1 . THR 50 50 17767 1 . SER 51 51 17767 1 . LYS 52 52 17767 1 . THR 53 53 17767 1 . PRO 54 54 17767 1 . ARG 55 55 17767 1 . GLN 56 56 17767 1 . THR 57 57 17767 1 . VAL 58 58 17767 1 . THR 59 59 17767 1 . ASN 60 60 17767 1 . SER 61 61 17767 1 . PHE 62 62 17767 1 . THR 63 63 17767 1 . LEU 64 64 17767 1 . GLY 65 65 17767 1 . LYS 66 66 17767 1 . GLU 67 67 17767 1 . ALA 68 68 17767 1 . ASP 69 69 17767 1 . ILE 70 70 17767 1 . THR 71 71 17767 1 . THR 72 72 17767 1 . MET 73 73 17767 1 . ASP 74 74 17767 1 . GLY 75 75 17767 1 . LYS 76 76 17767 1 . LYS 77 77 17767 1 . LEU 78 78 17767 1 . LYS 79 79 17767 1 . CYS 80 80 17767 1 . THR 81 81 17767 1 . VAL 82 82 17767 1 . HIS 83 83 17767 1 . LEU 84 84 17767 1 . ALA 85 85 17767 1 . ASN 86 86 17767 1 . GLY 87 87 17767 1 . LYS 88 88 17767 1 . LEU 89 89 17767 1 . VAL 90 90 17767 1 . CYS 91 91 17767 1 . LYS 92 92 17767 1 . SER 93 93 17767 1 . GLU 94 94 17767 1 . LYS 95 95 17767 1 . PHE 96 96 17767 1 . SER 97 97 17767 1 . HIS 98 98 17767 1 . GLU 99 99 17767 1 . GLN 100 100 17767 1 . GLU 101 101 17767 1 . VAL 102 102 17767 1 . LYS 103 103 17767 1 . GLY 104 104 17767 1 . ASN 105 105 17767 1 . GLU 106 106 17767 1 . MET 107 107 17767 1 . VAL 108 108 17767 1 . GLU 109 109 17767 1 . THR 110 110 17767 1 . ILE 111 111 17767 1 . THR 112 112 17767 1 . PHE 113 113 17767 1 . GLY 114 114 17767 1 . GLY 115 115 17767 1 . VAL 116 116 17767 1 . THR 117 117 17767 1 . LEU 118 118 17767 1 . ILE 119 119 17767 1 . ARG 120 120 17767 1 . ARG 121 121 17767 1 . SER 122 122 17767 1 . LYS 123 123 17767 1 . ARG 124 124 17767 1 . VAL 125 125 17767 1 stop_ save_ save_CHO _Entity.Sf_category entity _Entity.Sf_framecode CHO _Entity.Entry_ID 17767 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CHO _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 CHO _Entity.Nonpolymer_comp_label $chem_comp_CHO _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 . CHO . 17767 2 stop_ save_ save_GCH _Entity.Sf_category entity _Entity.Sf_framecode GCH _Entity.Entry_ID 17767 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name 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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID GCH _Entity.Nonpolymer_comp_label $chem_comp_GCH _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _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 . GCH . 17767 3 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 17767 _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 $cl_BABP . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . . . . . . 17767 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 17767 _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 $cl_BABP . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . PET24D . . . . . . 17767 1 2 2 $CHO . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17767 1 3 3 $GCH . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17767 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CHO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CHO _Chem_comp.Entry_ID 17767 _Chem_comp.ID CHO _Chem_comp.Provenance . _Chem_comp.Name 'GLYCOCHENODEOXYCHOLIC ACID' _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code . _Chem_comp.PDB_code CHO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CHO _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C26 H43 N O5' _Chem_comp.Formula_weight 449.623 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1FMC _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 Thu Jul 14 10:29:54 2011 ; _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(CCC3C2C(CC4C3(CCC(C4)O)C)O)C SMILES 'OpenEye OEToolkits' 1.5.0 17767 CHO C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17767 CHO 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]3CC[C@]12C SMILES_CANONICAL CACTVS 3.341 17767 CHO 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]3CC[C]12C SMILES CACTVS 3.341 17767 CHO GHCZAUBVMUEKKP-GYPHWSFCSA-N InChIKey InChI 1.03 17767 CHO InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 InChI InChI 1.03 17767 CHO O=C(O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C SMILES ACDLabs 10.04 17767 CHO 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,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]pentanoyl]amino]ethanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17767 CHO N-[(3alpha,5beta,7beta,8alpha)-3,7-dihydroxy-24-oxocholan-24-yl]glycine 'SYSTEMATIC NAME' ACDLabs 10.04 17767 CHO 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 . . . . 45.572 . 29.682 . 1.925 . -0.191 -6.745 1.556 1 . 17767 CHO C2 . C2 . . C . . N 0 . . . . no no . . . . 44.611 . 29.347 . 0.787 . 0.299 -6.476 2.974 2 . 17767 CHO C3 . C3 . . C . . R 0 . . . . no no . . . . 43.218 . 28.976 . 1.313 . -0.822 -5.920 3.842 3 . 17767 CHO O3 . O3 . . O . . N 0 . . . . no no . . . . 42.294 . 28.634 . 0.260 . -0.289 -5.600 5.122 4 . 17767 CHO C4 . C4 . . C . . N 0 . . . . no no . . . . 43.311 . 27.833 . 2.321 . -1.444 -4.673 3.218 5 . 17767 CHO C5 . C5 . . C . . S 0 . . . . no no . . . . 44.321 . 28.093 . 3.461 . -1.924 -4.917 1.773 6 . 17767 CHO C6 . C6 . . C . . N 0 . . . . no no . . . . 44.397 . 26.864 . 4.348 . -2.537 -3.637 1.193 7 . 17767 CHO C7 . C7 . . C . . N 0 . . . . no no . . . . 45.158 . 25.735 . 3.705 . -1.507 -2.556 0.864 8 . 17767 CHO O7 . O7 . . O . . N 0 . . . . no no . . . . 44.644 . 24.652 . 3.366 . -2.195 -1.496 0.200 9 . 17767 CHO C8 . C8 . . C . . S 0 . . . . no no . . . . 46.589 . 26.126 . 3.406 . -0.372 -3.082 -0.037 10 . 17767 CHO C9 . C9 . . C . . S 0 . . . . no no . . . . 46.550 . 27.289 . 2.381 . 0.268 -4.382 0.561 11 . 17767 CHO C10 . C10 . . C . . S 0 . . . . no no . . . . 45.759 . 28.547 . 2.963 . -0.803 -5.499 0.851 12 . 17767 CHO C11 . C11 . . C . . N 0 . . . . no no . . . . 47.942 . 27.608 . 1.869 . 1.477 -4.873 -0.280 13 . 17767 CHO C12 . C12 . . C . . N 0 . . . . no no . . . . 48.753 . 26.384 . 1.389 . 2.513 -3.773 -0.561 14 . 17767 CHO C13 . C13 . . C . . R 0 . . . . no no . . . . 48.865 . 25.301 . 2.452 . 1.865 -2.532 -1.188 15 . 17767 CHO C14 . C14 . . C . . S 0 . . . . no no . . . . 47.423 . 24.951 . 2.851 . 0.749 -2.042 -0.236 16 . 17767 CHO C15 . C15 . . C . . N 0 . . . . no no . . . . 47.597 . 23.711 . 3.694 . 0.417 -0.651 -0.775 17 . 17767 CHO C16 . C16 . . C . . N 0 . . . . no no . . . . 48.572 . 22.904 . 2.839 . 1.764 -0.104 -1.282 18 . 17767 CHO C17 . C17 . . C . . R 0 . . . . no no . . . . 49.334 . 23.897 . 1.940 . 2.768 -1.274 -1.190 19 . 17767 CHO C18 . C18 . . C . . N 0 . . . . no no . . . . 49.744 . 25.757 . 3.662 . 1.372 -2.867 -2.618 20 . 17767 CHO C19 . C19 . . C . . N 0 . . . . no no . . . . 46.581 . 29.192 . 4.080 . -1.435 -6.016 -0.467 21 . 17767 CHO C20 . C20 . . C . . R 0 . . . . no no . . . . 50.840 . 23.546 . 1.832 . 3.849 -1.211 -2.260 22 . 17767 CHO C21 . C21 . . C . . N 0 . . . . no no . . . . 51.632 . 24.521 . 0.931 . 4.768 -2.433 -2.148 23 . 17767 CHO C22 . C22 . . C . . N 0 . . . . no no . . . . 50.971 . 22.132 . 1.331 . 4.695 0.075 -2.178 24 . 17767 CHO C23 . C23 . . C . . N 0 . . . . no no . . . . 52.376 . 21.602 . 1.345 . 5.743 0.183 -3.286 25 . 17767 CHO C24 . C24 . . C . . N 0 . . . . no no . . . . 52.496 . 20.218 . 0.661 . 6.517 1.489 -3.226 26 . 17767 CHO O24 . O24 . . O . . N 0 . . . . no no . . . . 51.642 . 19.366 . 0.886 . 6.318 2.351 -2.374 27 . 17767 CHO N25 . N25 . . N . . N 0 . . . . no no . . . . 53.453 . 20.014 . -0.096 . 7.462 1.568 -4.239 28 . 17767 CHO C26 . C26 . . C . . N 0 . . . . no no . . . . . . . . . . 8.342 2.701 -4.412 29 . 17767 CHO C27 . C27 . . C . . N 0 . . . . no no . . . . . . . . . . 9.592 2.460 -3.623 30 . 17767 CHO OT1 . OT1 . . O . . N 0 . . . . no no . . . . . . . . . . 9.851 1.470 -2.956 31 . 17767 CHO OT2 . OT2 . . O . . N 0 . . . . no no . . . . . . . . . . 10.431 3.522 -3.749 32 . 17767 CHO H11 . H11 . . H . . N 0 . . . . no no . . . . 46.555 . 29.899 . 1.483 . 0.622 -7.176 0.962 33 . 17767 CHO H12 . H12 . . H . . N 0 . . . . no no . . . . 45.136 . 30.535 . 2.465 . -0.958 -7.532 1.608 34 . 17767 CHO H21 . H21 . . H . . N 0 . . . . no no . . . . 44.519 . 30.226 . 0.132 . 0.675 -7.405 3.418 35 . 17767 CHO H22 . H22 . . H . . N 0 . . . . no no . . . . 45.014 . 28.483 . 0.239 . 1.155 -5.791 2.969 36 . 17767 CHO H3 . H3 . . H . . N 0 . . . . no no . . . . 42.822 . 29.874 . 1.811 . -1.594 -6.684 3.988 37 . 17767 CHO HO3 . HO3 . . H . . N 0 . . . . no no . . . . 41.418 . 28.559 . 0.619 . 0.217 -4.779 5.015 38 . 17767 CHO H41 . H41 . . H . . N 0 . . . . no no . . . . 42.317 . 27.692 . 2.771 . -0.723 -3.849 3.270 39 . 17767 CHO H42 . H42 . . H . . N 0 . . . . no no . . . . 43.661 . 26.945 . 1.774 . -2.288 -4.350 3.841 40 . 17767 CHO H5 . H5 . . H . . N 0 . . . . no no . . . . 43.947 . 28.951 . 4.039 . -2.732 -5.661 1.832 41 . 17767 CHO H61 . H61 . . H . . N 0 . . . . no no . . . . 44.907 . 27.140 . 5.283 . -3.098 -3.883 0.282 42 . 17767 CHO H62 . H62 . . H . . N 0 . . . . no no . . . . 43.369 . 26.516 . 4.529 . -3.288 -3.226 1.881 43 . 17767 CHO H7 . H7 . . H . . N 0 . . . . no no . . . . 44.952 . 24.702 . 4.022 . -1.093 -2.138 1.788 44 . 17767 CHO HO7 . HO7 . . H . . N 0 . . . . no no . . . . 44.513 . 24.644 . 2.425 . -1.808 -1.431 -0.686 45 . 17767 CHO H8 . H8 . . H . . N 0 . . . . no no . . . . 47.079 . 26.432 . 4.342 . -0.800 -3.312 -1.022 46 . 17767 CHO H9 . H9 . . H . . N 0 . . . . no no . . . . 45.976 . 26.970 . 1.498 . 0.699 -4.086 1.527 47 . 17767 CHO H111 . H111 . . H . . N 0 . . . . no no . . . . 47.836 . 28.295 . 1.016 . 1.121 -5.284 -1.232 48 . 17767 CHO H112 . H112 . . H . . N 0 . . . . no no . . . . 48.496 . 28.037 . 2.717 . 1.997 -5.685 0.240 49 . 17767 CHO H121 . H121 . . H . . N 0 . . . . no no . . . . 48.249 . 25.957 . 0.509 . 3.005 -3.507 0.383 50 . 17767 CHO H122 . H122 . . H . . N 0 . . . . no no . . . . 49.771 . 26.729 . 1.154 . 3.297 -4.167 -1.219 51 . 17767 CHO H14 . H14 . . H . . N 0 . . . . no no . . . . 46.760 . 24.735 . 2.001 . 1.193 -1.876 0.760 52 . 17767 CHO H151 . H151 . . H . . N 0 . . . . no no . . . . 48.004 . 23.937 . 4.691 . -0.005 0.001 -0.004 53 . 17767 CHO H152 . H152 . . H . . N 0 . . . . no no . . . . 46.657 . 23.186 . 3.918 . -0.297 -0.706 -1.604 54 . 17767 CHO H161 . H161 . . H . . N 0 . . . . no no . . . . 49.278 . 22.358 . 3.483 . 1.654 0.256 -2.312 55 . 17767 CHO H162 . H162 . . H . . N 0 . . . . no no . . . . 48.030 . 22.167 . 2.228 . 2.102 0.741 -0.672 56 . 17767 CHO H17 . H17 . . H . . N 0 . . . . no no . . . . 49.107 . 23.864 . 0.864 . 3.278 -1.198 -0.220 57 . 17767 CHO H181 . H181 . . H . . N 0 . . . . no no . . . . 50.789 . 25.864 . 3.337 . 0.328 -3.194 -2.597 58 . 17767 CHO H182 . H182 . . H . . N 0 . . . . no no . . . . 49.377 . 26.723 . 4.038 . 1.446 -1.989 -3.266 59 . 17767 CHO H183 . H183 . . H . . N 0 . . . . no no . . . . 49.685 . 25.005 . 4.462 . 1.975 -3.669 -3.054 60 . 17767 CHO H191 . H191 . . H . . N 0 . . . . no no . . . . 47.613 . 29.347 . 3.734 . -2.435 -6.419 -0.281 61 . 17767 CHO H192 . H192 . . H . . N 0 . . . . no no . . . . 46.136 . 30.161 . 4.350 . -1.520 -5.206 -1.196 62 . 17767 CHO H193 . H193 . . H . . N 0 . . . . no no . . . . 46.585 . 28.532 . 4.960 . -0.820 -6.810 -0.902 63 . 17767 CHO H20 . H20 . . H . . N 0 . . . . no no . . . . 51.281 . 23.643 . 2.835 . 3.367 -1.249 -3.247 64 . 17767 CHO H211 . H211 . . H . . N 0 . . . . no no . . . . 51.820 . 25.456 . 1.479 . 5.802 -2.123 -1.962 65 . 17767 CHO H212 . H212 . . H . . N 0 . . . . no no . . . . 52.591 . 24.062 . 0.649 . 4.458 -3.087 -1.326 66 . 17767 CHO H213 . H213 . . H . . N 0 . . . . no no . . . . 51.048 . 24.738 . 0.024 . 4.757 -3.020 -3.072 67 . 17767 CHO H221 . H221 . . H . . N 0 . . . . no no . . . . 50.359 . 21.486 . 1.977 . 5.191 0.132 -1.200 68 . 17767 CHO H222 . H222 . . H . . N 0 . . . . no no . . . . 50.641 . 22.134 . 0.282 . 4.029 0.947 -2.234 69 . 17767 CHO H231 . H231 . . H . . N 0 . . . . no no . . . . 53.022 . 22.313 . 0.808 . 5.257 0.118 -4.267 70 . 17767 CHO H232 . H232 . . H . . N 0 . . . . no no . . . . 52.680 . 21.484 . 2.396 . 6.468 -0.635 -3.210 71 . 17767 CHO HN . HN . . H . . N 0 . . . . no no . . . . 54.389 . 20.116 . -0.432 . 7.565 0.789 -4.883 72 . 17767 CHO H261 . H261 . . H . . N 0 . . . . no no . . . . . . . . . . 7.841 3.599 -4.042 73 . 17767 CHO H262 . H262 . . H . . N 0 . . . . no no . . . . . . . . . . 8.586 2.806 -5.472 74 . 17767 CHO HOT . HOT . . H . . N 0 . . . . no no . . . . . . . . . . 11.261 3.394 -3.243 75 . 17767 CHO 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 . 17767 CHO 2 . SING C1 C10 no N 2 . 17767 CHO 3 . SING C1 H11 no N 3 . 17767 CHO 4 . SING C1 H12 no N 4 . 17767 CHO 5 . SING C2 C3 no N 5 . 17767 CHO 6 . SING C2 H21 no N 6 . 17767 CHO 7 . SING C2 H22 no N 7 . 17767 CHO 8 . SING C3 O3 no N 8 . 17767 CHO 9 . SING C3 C4 no N 9 . 17767 CHO 10 . SING C3 H3 no N 10 . 17767 CHO 11 . SING O3 HO3 no N 11 . 17767 CHO 12 . SING C4 C5 no N 12 . 17767 CHO 13 . SING C4 H41 no N 13 . 17767 CHO 14 . SING C4 H42 no N 14 . 17767 CHO 15 . SING C5 C6 no N 15 . 17767 CHO 16 . SING C5 C10 no N 16 . 17767 CHO 17 . SING C5 H5 no N 17 . 17767 CHO 18 . SING C6 C7 no N 18 . 17767 CHO 19 . SING C6 H61 no N 19 . 17767 CHO 20 . SING C6 H62 no N 20 . 17767 CHO 21 . SING C7 O7 no N 21 . 17767 CHO 22 . SING C7 C8 no N 22 . 17767 CHO 23 . SING C7 H7 no N 23 . 17767 CHO 24 . SING O7 HO7 no N 24 . 17767 CHO 25 . SING C8 C9 no N 25 . 17767 CHO 26 . SING C8 C14 no N 26 . 17767 CHO 27 . SING C8 H8 no N 27 . 17767 CHO 28 . SING C9 C10 no N 28 . 17767 CHO 29 . SING C9 C11 no N 29 . 17767 CHO 30 . SING C9 H9 no N 30 . 17767 CHO 31 . SING C10 C19 no N 31 . 17767 CHO 32 . SING C11 C12 no N 32 . 17767 CHO 33 . SING C11 H111 no N 33 . 17767 CHO 34 . SING C11 H112 no N 34 . 17767 CHO 35 . SING C12 C13 no N 35 . 17767 CHO 36 . SING C12 H121 no N 36 . 17767 CHO 37 . SING C12 H122 no N 37 . 17767 CHO 38 . SING C13 C14 no N 38 . 17767 CHO 39 . SING C13 C17 no N 39 . 17767 CHO 40 . SING C13 C18 no N 40 . 17767 CHO 41 . SING C14 C15 no N 41 . 17767 CHO 42 . SING C14 H14 no N 42 . 17767 CHO 43 . SING C15 C16 no N 43 . 17767 CHO 44 . SING C15 H151 no N 44 . 17767 CHO 45 . SING C15 H152 no N 45 . 17767 CHO 46 . SING C16 C17 no N 46 . 17767 CHO 47 . SING C16 H161 no N 47 . 17767 CHO 48 . SING C16 H162 no N 48 . 17767 CHO 49 . SING C17 C20 no N 49 . 17767 CHO 50 . SING C17 H17 no N 50 . 17767 CHO 51 . SING C18 H181 no N 51 . 17767 CHO 52 . SING C18 H182 no N 52 . 17767 CHO 53 . SING C18 H183 no N 53 . 17767 CHO 54 . SING C19 H191 no N 54 . 17767 CHO 55 . SING C19 H192 no N 55 . 17767 CHO 56 . SING C19 H193 no N 56 . 17767 CHO 57 . SING C20 C21 no N 57 . 17767 CHO 58 . SING C20 C22 no N 58 . 17767 CHO 59 . SING C20 H20 no N 59 . 17767 CHO 60 . SING C21 H211 no N 60 . 17767 CHO 61 . SING C21 H212 no N 61 . 17767 CHO 62 . SING C21 H213 no N 62 . 17767 CHO 63 . SING C22 C23 no N 63 . 17767 CHO 64 . SING C22 H221 no N 64 . 17767 CHO 65 . SING C22 H222 no N 65 . 17767 CHO 66 . SING C23 C24 no N 66 . 17767 CHO 67 . SING C23 H231 no N 67 . 17767 CHO 68 . SING C23 H232 no N 68 . 17767 CHO 69 . DOUB C24 O24 no N 69 . 17767 CHO 70 . SING C24 N25 no N 70 . 17767 CHO 71 . SING N25 C26 no N 71 . 17767 CHO 72 . SING N25 HN no N 72 . 17767 CHO 73 . SING C26 C27 no N 73 . 17767 CHO 74 . SING C26 H261 no N 74 . 17767 CHO 75 . SING C26 H262 no N 75 . 17767 CHO 76 . DOUB C27 OT1 no N 76 . 17767 CHO 77 . SING C27 OT2 no N 77 . 17767 CHO 78 . SING OT2 HOT no N 78 . 17767 CHO stop_ save_ save_chem_comp_GCH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GCH _Chem_comp.Entry_ID 17767 _Chem_comp.ID GCH _Chem_comp.Provenance . _Chem_comp.Name 'GLYCOCHOLIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code GCH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-03-09 _Chem_comp.Modified_date 2011-06-04 _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 . _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 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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 14 10:32:10 2011 ; _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 17767 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 17767 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 17767 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 17767 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 17767 GCH O=C(O)CNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C SMILES ACDLabs 10.04 17767 GCH RFDAIACWWDREDC-FRVQLJSFSA-N InChIKey InChI 1.03 17767 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 17767 GCH N-[(3beta,5beta,7beta,9beta,12beta)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine 'SYSTEMATIC NAME' ACDLabs 10.04 17767 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 . . R 0 . . . . no no . . . . 0.298 . -2.898 . -4.787 . 0.563 -0.960 -6.700 1 . 17767 GCH O . O . . O . . N 0 . . . . no no . . . . 0.856 . -3.269 . -6.046 . 0.356 -2.315 -7.102 2 . 17767 GCH C1 . C1 . . C . . N 0 . . . . no no . . . . -0.167 . -1.448 . -4.834 . -0.690 -0.439 -5.995 3 . 17767 GCH C2 . C2 . . C . . S 0 . . . . no no . . . . -0.886 . -0.998 . -3.548 . -0.468 1.011 -5.563 4 . 17767 GCH C3 . C3 . . C . . S 0 . . . . no no . . . . -2.036 . -1.968 . -3.136 . 0.721 1.081 -4.604 5 . 17767 GCH C4 . C4 . . C . . N 0 . . . . no no . . . . -1.485 . -3.423 . -3.125 . 1.975 0.562 -5.311 6 . 17767 GCH C5 . C5 . . C . . N 0 . . . . no no . . . . -0.845 . -3.839 . -4.444 . 1.754 -0.888 -5.742 7 . 17767 GCH C6 . C6 . . C . . N 0 . . . . no no . . . . -2.464 . -1.641 . -1.685 . 0.943 2.531 -4.169 8 . 17767 GCH C7 . C7 . . C . . N 0 . . . . no no . . . . -1.368 . 0.464 . -3.668 . -1.723 1.530 -4.859 9 . 17767 GCH C8 . C8 . . C . . R 0 . . . . no no . . . . -2.613 . 0.662 . -4.535 . -2.008 0.673 -3.624 10 . 17767 GCH O1 . O1 . . O . . N 0 . . . . no no . . . . -2.224 . 0.567 . -5.908 . -2.214 -0.683 -4.022 11 . 17767 GCH C9 . C9 . . C . . R 0 . . . . no no . . . . -3.751 . -0.328 . -4.188 . -0.819 0.748 -2.665 12 . 17767 GCH C10 . C10 . . C . . S 0 . . . . no no . . . . -3.236 . -1.799 . -4.137 . 0.448 0.230 -3.362 13 . 17767 GCH C11 . C11 . . C . . N 0 . . . . no no . . . . -4.395 . -2.803 . -3.900 . 1.657 0.257 -2.434 14 . 17767 GCH C12 . C12 . . C . . S 0 . . . . no no . . . . -5.561 . -2.638 . -4.894 . 1.380 -0.509 -1.130 15 . 17767 GCH C13 . C13 . . C . . R 0 . . . . no no . . . . -6.109 . -1.196 . -4.890 . 0.137 0.062 -0.483 16 . 17767 GCH C14 . C14 . . C . . S 0 . . . . no no . . . . -4.911 . -0.251 . -5.188 . -1.060 -0.132 -1.454 17 . 17767 GCH C15 . C15 . . C . . N 0 . . . . no no . . . . -5.553 . 1.110 . -5.410 . -2.247 0.261 -0.567 18 . 17767 GCH C16 . C16 . . C . . N 0 . . . . no no . . . . -6.894 . 0.778 . -6.066 . -1.896 -0.398 0.794 19 . 17767 GCH C17 . C17 . . C . . R 0 . . . . no no . . . . -7.045 . -0.770 . -6.070 . -0.357 -0.571 0.812 20 . 17767 GCH C18 . C18 . . C . . R 0 . . . . no no . . . . -8.531 . -1.235 . -6.123 . 0.243 0.150 2.019 21 . 17767 GCH C19 . C19 . . C . . N 0 . . . . no no . . . . -8.645 . -2.743 . -6.367 . 1.767 0.024 1.983 22 . 17767 GCH C20 . C20 . . C . . N 0 . . . . no no . . . . -9.300 . -0.469 . -7.236 . -0.290 -0.479 3.308 23 . 17767 GCH C21 . C21 . . C . . N 0 . . . . no no . . . . -10.772 . -0.850 . -7.378 . 0.310 0.243 4.515 24 . 17767 GCH C22 . C22 . . C . . N 0 . . . . no no . . . . -11.549 . 0.268 . -8.046 . -0.214 -0.376 5.784 25 . 17767 GCH N . N . . N . . N 0 . . . . no no . . . . -11.675 . 0.167 . -9.408 . 0.180 0.100 6.981 26 . 17767 GCH CA . CA . . C . . N 0 . . . . no no . . . . -12.575 . 1.040 . -10.148 . -0.329 -0.502 8.215 27 . 17767 GCH O2 . O2 . . O . . N 0 . . . . no no . . . . -11.993 . 1.221 . -7.402 . -0.992 -1.305 5.729 28 . 17767 GCH C23 . C23 . . C . . N 0 . . . . no no . . . . -6.782 . -0.902 . -3.532 . 0.301 1.571 -0.291 29 . 17767 GCH O3 . O3 . . O . . N 0 . . . . no no . . . . -5.096 . -2.996 . -6.203 . 1.119 -1.884 -1.421 30 . 17767 GCH C24 . C24 . . C . . N 0 . . . . no no . . . . -12.025 . 2.446 . -10.363 . 0.262 0.209 9.404 31 . 17767 GCH O4 . O4 . . O . . N 0 . . . . no no . . . . -13.008 . 3.355 . -10.540 . -0.065 -0.175 10.648 32 . 17767 GCH O5 . O5 . . O . . N 0 . . . . no no . . . . -10.847 . 2.766 . -10.405 . 1.031 1.126 9.238 33 . 17767 GCH H12 . H12 . . H . . N 0 . . . . no no . . . . 1.077 . -3.006 . -4.037 . 0.766 -0.347 -7.579 34 . 17767 GCH H1 . H1 . . H . . N 0 . . . . no no . . . . 1.723 . -2.794 . -6.089 . 1.168 -2.604 -7.542 35 . 17767 GCH H10 . H10 . . H . . N 0 . . . . no no . . . . 0.695 . -0.795 . -5.015 . -0.893 -1.053 -5.117 36 . 17767 GCH H11 . H11 . . H . . N 0 . . . . no no . . . . -0.811 . -1.331 . -5.707 . -1.538 -0.490 -6.678 37 . 17767 GCH H9 . H9 . . H . . N 0 . . . . no no . . . . -0.126 . -1.015 . -2.753 . -0.264 1.624 -6.441 38 . 17767 GCH H4 . H4 . . H . . N 0 . . . . no no . . . . -2.264 . -4.144 . -2.855 . 2.824 0.613 -4.629 39 . 17767 GCH H5 . H5 . . H . . N 0 . . . . no no . . . . -0.727 . -3.512 . -2.336 . 2.177 1.176 -6.189 40 . 17767 GCH H2 . H2 . . H . . N 0 . . . . no no . . . . -0.462 . -4.862 . -4.366 . 1.551 -1.502 -4.864 41 . 17767 GCH H3 . H3 . . H . . N 0 . . . . no no . . . . -1.580 . -3.868 . -5.255 . 2.648 -1.258 -6.245 42 . 17767 GCH H6 . H6 . . H . . N 0 . . . . no no . . . . -3.260 . -2.304 . -1.341 . 1.147 3.146 -5.045 43 . 17767 GCH H7 . H7 . . H . . N 0 . . . . no no . . . . -1.622 . -1.755 . -0.993 . 0.050 2.900 -3.665 44 . 17767 GCH H8 . H8 . . H . . N 0 . . . . no no . . . . -2.829 . -0.619 . -1.570 . 1.791 2.579 -3.486 45 . 17767 GCH H17 . H17 . . H . . N 0 . . . . no no . . . . -0.549 . 1.077 . -4.068 . -2.571 1.477 -5.541 46 . 17767 GCH H18 . H18 . . H . . N 0 . . . . no no . . . . -1.577 . 0.850 . -2.664 . -1.566 2.565 -4.554 47 . 17767 GCH H16 . H16 . . H . . N 0 . . . . no no . . . . -2.966 . 1.689 . -4.384 . -2.903 1.044 -3.123 48 . 17767 GCH H13 . H13 . . H . . N 0 . . . . no no . . . . -2.943 . 0.945 . -6.446 . -2.971 -0.686 -4.624 49 . 17767 GCH H15 . H15 . . H . . N 0 . . . . no no . . . . -4.130 . -0.048 . -3.199 . -0.668 1.780 -2.346 50 . 17767 GCH H14 . H14 . . H . . N 0 . . . . no no . . . . -2.860 . -2.026 . -5.143 . 0.265 -0.798 -3.673 51 . 17767 GCH H41 . H41 . . H . . N 0 . . . . no no . . . . -4.015 . -3.824 . -4.009 . 2.507 -0.198 -2.942 52 . 17767 GCH H42 . H42 . . H . . N 0 . . . . no no . . . . -4.775 . -2.716 . -2.878 . 1.900 1.292 -2.195 53 . 17767 GCH H40 . H40 . . H . . N 0 . . . . no no . . . . -6.338 . -3.356 . -4.624 . 2.238 -0.428 -0.463 54 . 17767 GCH H35 . H35 . . H . . N 0 . . . . no no . . . . -4.494 . -0.555 . -6.156 . -1.140 -1.176 -1.755 55 . 17767 GCH H33 . H33 . . H . . N 0 . . . . no no . . . . -5.705 . 1.643 . -4.466 . -3.176 -0.145 -0.965 56 . 17767 GCH H34 . H34 . . H . . N 0 . . . . no no . . . . -4.951 . 1.757 . -6.057 . -2.310 1.344 -0.467 57 . 17767 GCH H31 . H31 . . H . . N 0 . . . . no no . . . . -6.912 . 1.157 . -7.090 . -2.384 -1.369 0.875 58 . 17767 GCH H32 . H32 . . H . . N 0 . . . . no no . . . . -7.699 . 1.265 . -5.505 . -2.210 0.248 1.614 59 . 17767 GCH H30 . H30 . . H . . N 0 . . . . no no . . . . -6.587 . -1.127 . -6.997 . -0.097 -1.630 0.838 60 . 17767 GCH H29 . H29 . . H . . N 0 . . . . no no . . . . -9.014 . -1.001 . -5.167 . -0.035 1.204 1.988 61 . 17767 GCH H19 . H19 . . H . . N 0 . . . . no no . . . . -9.691 . -3.069 . -6.378 . 2.045 -1.029 2.015 62 . 17767 GCH H20 . H20 . . H . . N 0 . . . . no no . . . . -8.192 . -3.026 . -7.323 . 2.147 0.473 1.065 63 . 17767 GCH H21 . H21 . . H . . N 0 . . . . no no . . . . -8.162 . -3.319 . -5.581 . 2.195 0.539 2.843 64 . 17767 GCH H27 . H27 . . H . . N 0 . . . . no no . . . . -9.254 . 0.603 . -7.027 . -1.376 -0.389 3.334 65 . 17767 GCH H28 . H28 . . H . . N 0 . . . . no no . . . . -8.800 . -0.615 . -8.201 . -0.011 -1.532 3.340 66 . 17767 GCH H25 . H25 . . H . . N 0 . . . . no no . . . . -10.874 . -1.771 . -7.959 . 1.396 0.153 4.489 67 . 17767 GCH H26 . H26 . . H . . N 0 . . . . no no . . . . -11.233 . -1.025 . -6.400 . 0.032 1.297 4.484 68 . 17767 GCH H24 . H24 . . H . . N 0 . . . . no no . . . . -11.358 . -0.678 . -9.871 . 0.803 0.843 7.026 69 . 17767 GCH H22 . H22 . . H . . N 0 . . . . no no . . . . -13.516 . 1.107 . -9.590 . -1.415 -0.412 8.241 70 . 17767 GCH H23 . H23 . . H . . N 0 . . . . no no . . . . -12.759 . 0.586 . -11.124 . -0.051 -1.555 8.247 71 . 17767 GCH H36 . H36 . . H . . N 0 . . . . no no . . . . -7.610 . -1.590 . -3.350 . 0.565 2.032 -1.243 72 . 17767 GCH H37 . H37 . . H . . N 0 . . . . no no . . . . -6.097 . -0.990 . -2.687 . -0.635 1.996 0.070 73 . 17767 GCH H38 . H38 . . H . . N 0 . . . . no no . . . . -7.202 . 0.104 . -3.491 . 1.091 1.761 0.435 74 . 17767 GCH H39 . H39 . . H . . N 0 . . . . no no . . . . -4.699 . -3.880 . -6.101 . 1.908 -2.231 -1.859 75 . 17767 GCH H43 . H43 . . H . . N 0 . . . . no no . . . . -12.581 . 4.247 . -10.649 . 0.314 0.281 11.411 76 . 17767 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 . 17767 GCH 2 . SING C C1 no N 2 . 17767 GCH 3 . SING C C5 no N 3 . 17767 GCH 4 . SING C H12 no N 4 . 17767 GCH 5 . SING O H1 no N 5 . 17767 GCH 6 . SING C1 C2 no N 6 . 17767 GCH 7 . SING C1 H10 no N 7 . 17767 GCH 8 . SING C1 H11 no N 8 . 17767 GCH 9 . SING C2 C3 no N 9 . 17767 GCH 10 . SING C2 C7 no N 10 . 17767 GCH 11 . SING C2 H9 no N 11 . 17767 GCH 12 . SING C3 C4 no N 12 . 17767 GCH 13 . SING C3 C6 no N 13 . 17767 GCH 14 . SING C3 C10 no N 14 . 17767 GCH 15 . SING C4 C5 no N 15 . 17767 GCH 16 . SING C4 H4 no N 16 . 17767 GCH 17 . SING C4 H5 no N 17 . 17767 GCH 18 . SING C5 H2 no N 18 . 17767 GCH 19 . SING C5 H3 no N 19 . 17767 GCH 20 . SING C6 H6 no N 20 . 17767 GCH 21 . SING C6 H7 no N 21 . 17767 GCH 22 . SING C6 H8 no N 22 . 17767 GCH 23 . SING C7 C8 no N 23 . 17767 GCH 24 . SING C7 H17 no N 24 . 17767 GCH 25 . SING C7 H18 no N 25 . 17767 GCH 26 . SING C8 O1 no N 26 . 17767 GCH 27 . SING C8 C9 no N 27 . 17767 GCH 28 . SING C8 H16 no N 28 . 17767 GCH 29 . SING O1 H13 no N 29 . 17767 GCH 30 . SING C9 C10 no N 30 . 17767 GCH 31 . SING C9 C14 no N 31 . 17767 GCH 32 . SING C9 H15 no N 32 . 17767 GCH 33 . SING C10 C11 no N 33 . 17767 GCH 34 . SING C10 H14 no N 34 . 17767 GCH 35 . SING C11 C12 no N 35 . 17767 GCH 36 . SING C11 H41 no N 36 . 17767 GCH 37 . SING C11 H42 no N 37 . 17767 GCH 38 . SING C12 C13 no N 38 . 17767 GCH 39 . SING C12 O3 no N 39 . 17767 GCH 40 . SING C12 H40 no N 40 . 17767 GCH 41 . SING C13 C14 no N 41 . 17767 GCH 42 . SING C13 C17 no N 42 . 17767 GCH 43 . SING C13 C23 no N 43 . 17767 GCH 44 . SING C14 C15 no N 44 . 17767 GCH 45 . SING C14 H35 no N 45 . 17767 GCH 46 . SING C15 C16 no N 46 . 17767 GCH 47 . SING C15 H33 no N 47 . 17767 GCH 48 . SING C15 H34 no N 48 . 17767 GCH 49 . SING C16 C17 no N 49 . 17767 GCH 50 . SING C16 H31 no N 50 . 17767 GCH 51 . SING C16 H32 no N 51 . 17767 GCH 52 . SING C17 C18 no N 52 . 17767 GCH 53 . SING C17 H30 no N 53 . 17767 GCH 54 . SING C18 C19 no N 54 . 17767 GCH 55 . SING C18 C20 no N 55 . 17767 GCH 56 . SING C18 H29 no N 56 . 17767 GCH 57 . SING C19 H19 no N 57 . 17767 GCH 58 . SING C19 H20 no N 58 . 17767 GCH 59 . SING C19 H21 no N 59 . 17767 GCH 60 . SING C20 C21 no N 60 . 17767 GCH 61 . SING C20 H27 no N 61 . 17767 GCH 62 . SING C20 H28 no N 62 . 17767 GCH 63 . SING C21 C22 no N 63 . 17767 GCH 64 . SING C21 H25 no N 64 . 17767 GCH 65 . SING C21 H26 no N 65 . 17767 GCH 66 . SING C22 N no N 66 . 17767 GCH 67 . DOUB C22 O2 no N 67 . 17767 GCH 68 . SING N CA no N 68 . 17767 GCH 69 . SING N H24 no N 69 . 17767 GCH 70 . SING CA C24 no N 70 . 17767 GCH 71 . SING CA H22 no N 71 . 17767 GCH 72 . SING CA H23 no N 72 . 17767 GCH 73 . SING C23 H36 no N 73 . 17767 GCH 74 . SING C23 H37 no N 74 . 17767 GCH 75 . SING C23 H38 no N 75 . 17767 GCH 76 . SING O3 H39 no N 76 . 17767 GCH 77 . SING C24 O4 no N 77 . 17767 GCH 78 . DOUB C24 O5 no N 78 . 17767 GCH 79 . SING O4 H43 no N 79 . 17767 GCH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17767 _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 cl_BABP '[U-99% 13C; U-99% 15N]' . . 1 $cl_BABP . . 0.5 . . mM . . . . 17767 1 2 'Glycochenodeoxycholic acid' 'natural abundance' . . 2 $CHO . . 0.5 . . mM . . . . 17767 1 3 'glycocholic acid' 'natural abundance' . . 3 $GCH . . 0.75 . . mM . . . . 17767 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17767 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17767 1 6 'sodium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 17767 1 7 NaN3 'natural abundance' . . . . . . 0.03 . . % . . . . 17767 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17767 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 cl_BABP '[U-99% 13C; U-99% 15N]' . . 1 $cl_BABP . . 0.5 . . mM . . . . 17767 2 2 'Glycochenodeoxycholic acid' 'natural abundance' . . 2 $CHO . . 0.5 . . mM . . . . 17767 2 3 'glycocholic acid' 'natural abundance' . . 3 $GCH . . 0.75 . . mM . . . . 17767 2 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17767 2 5 'sodium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 17767 2 6 NaN3 'natural abundance' . . . . . . 0.03 . . % . . . . 17767 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17767 _Sample.ID 3 _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 cl_BABP '[U-99% 15N]' . . 1 $cl_BABP . . 0.5 . . mM . . . . 17767 3 2 'Glycochenodeoxycholic acid' 'natural abundance' . . 2 $CHO . . 0.5 . . mM . . . . 17767 3 3 'Glycocholic acid' 'natural abundance' . . 3 $GCH . . 0.75 . . mM . . . . 17767 3 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17767 3 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17767 3 6 'sodium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 17767 3 7 NaN3 'natural abundance' . . . . . . 0.03 . . % . . . . 17767 3 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 17767 _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' 30 . mM 17767 1 pH 7.2 . pH 17767 1 pressure 1 . atm 17767 1 temperature 298 . K 17767 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17767 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.26 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17767 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17767 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17767 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17767 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17767 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17767 _Software.ID 3 _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' . . 17767 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17767 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17767 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17767 _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_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 17767 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 17767 _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 . . . 17767 1 2 spectrometer_2 Bruker DMX . 500 . . . 17767 1 3 spectrometer_3 Bruker Avance . 900 . . . 17767 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 17767 _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 . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17767 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17767 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17767 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17767 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17767 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17767 1 7 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17767 1 8 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17767 1 9 '3D F1-[13C]-filtered, F2-[13C]-separated, F3-[15N,13C]-edited NOESY-HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17767 1 10 'F1/F2-[15N,13C]-filtered NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17767 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 17767 _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 0.00 . indirect 0.251449530 . . . . . . . . . 17767 1 H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17767 1 N 15 TSP 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17767 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 17767 _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' . . . 17767 1 2 '3D CBCA(CO)NH' . . . 17767 1 3 '3D HNCACB' . . . 17767 1 4 '3D HNCO' . . . 17767 1 5 '3D HCCH-TOCSY' . . . 17767 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 HA H 1 4.030 0.001 . 1 . . . A 1 ALA HA . 17767 1 2 . 1 1 1 1 ALA HB1 H 1 1.580 0.001 . 1 . . . A 1 ALA HB1 . 17767 1 3 . 1 1 1 1 ALA HB2 H 1 1.580 0.001 . 1 . . . A 1 ALA HB2 . 17767 1 4 . 1 1 1 1 ALA HB3 H 1 1.580 0.001 . 1 . . . A 1 ALA HB3 . 17767 1 5 . 1 1 1 1 ALA CA C 13 52.400 0.03 . 1 . . . A 1 ALA CA . 17767 1 6 . 1 1 1 1 ALA CB C 13 20.080 0.03 . 1 . . . A 1 ALA CB . 17767 1 7 . 1 1 2 2 PHE HA H 1 4.460 0.001 . 1 . . . A 2 PHE HA . 17767 1 8 . 1 1 2 2 PHE HB2 H 1 3.030 0.001 . 2 . . . A 2 PHE HB2 . 17767 1 9 . 1 1 2 2 PHE HB3 H 1 3.330 0.001 . 2 . . . A 2 PHE HB3 . 17767 1 10 . 1 1 2 2 PHE HD1 H 1 7.380 0.001 . 3 . . . A 2 PHE HD1 . 17767 1 11 . 1 1 2 2 PHE HE1 H 1 7.240 0.001 . 3 . . . A 2 PHE HE1 . 17767 1 12 . 1 1 2 2 PHE HZ H 1 7.610 0.001 . 1 . . . A 2 PHE HZ . 17767 1 13 . 1 1 2 2 PHE C C 13 175.900 0.03 . 1 . . . A 2 PHE C . 17767 1 14 . 1 1 2 2 PHE CA C 13 61.170 0.03 . 1 . . . A 2 PHE CA . 17767 1 15 . 1 1 2 2 PHE CB C 13 40.690 0.03 . 1 . . . A 2 PHE CB . 17767 1 16 . 1 1 2 2 PHE CD1 C 13 128.200 0.03 . 3 . . . A 2 PHE CD1 . 17767 1 17 . 1 1 2 2 PHE CE1 C 13 128.500 0.03 . 3 . . . A 2 PHE CE1 . 17767 1 18 . 1 1 2 2 PHE CZ C 13 127.900 0.03 . 1 . . . A 2 PHE CZ . 17767 1 19 . 1 1 3 3 SER H H 1 7.968 0.001 . 1 . . . A 3 SER H . 17767 1 20 . 1 1 3 3 SER HA H 1 4.420 0.001 . 1 . . . A 3 SER HA . 17767 1 21 . 1 1 3 3 SER HB2 H 1 4.050 0.001 . 2 . . . A 3 SER HB2 . 17767 1 22 . 1 1 3 3 SER C C 13 174.700 0.03 . 1 . . . A 3 SER C . 17767 1 23 . 1 1 3 3 SER CA C 13 60.000 0.03 . 1 . . . A 3 SER CA . 17767 1 24 . 1 1 3 3 SER CB C 13 64.140 0.03 . 1 . . . A 3 SER CB . 17767 1 25 . 1 1 3 3 SER N N 15 111.380 0.01 . 1 . . . A 3 SER N . 17767 1 26 . 1 1 4 4 GLY H H 1 9.080 0.001 . 1 . . . A 4 GLY H . 17767 1 27 . 1 1 4 4 GLY HA2 H 1 3.850 0.001 . 2 . . . A 4 GLY HA2 . 17767 1 28 . 1 1 4 4 GLY HA3 H 1 4.100 0.001 . 2 . . . A 4 GLY HA3 . 17767 1 29 . 1 1 4 4 GLY C C 13 171.800 0.03 . 1 . . . A 4 GLY C . 17767 1 30 . 1 1 4 4 GLY CA C 13 44.150 0.03 . 1 . . . A 4 GLY CA . 17767 1 31 . 1 1 4 4 GLY N N 15 111.480 0.01 . 1 . . . A 4 GLY N . 17767 1 32 . 1 1 5 5 THR H H 1 8.270 0.001 . 1 . . . A 5 THR H . 17767 1 33 . 1 1 5 5 THR HA H 1 4.980 0.001 . 1 . . . A 5 THR HA . 17767 1 34 . 1 1 5 5 THR HB H 1 3.910 0.001 . 1 . . . A 5 THR HB . 17767 1 35 . 1 1 5 5 THR HG21 H 1 1.140 0.001 . 1 . . . A 5 THR HG21 . 17767 1 36 . 1 1 5 5 THR HG22 H 1 1.140 0.001 . 1 . . . A 5 THR HG22 . 17767 1 37 . 1 1 5 5 THR HG23 H 1 1.140 0.001 . 1 . . . A 5 THR HG23 . 17767 1 38 . 1 1 5 5 THR C C 13 173.190 0.03 . 1 . . . A 5 THR C . 17767 1 39 . 1 1 5 5 THR CA C 13 62.930 0.03 . 1 . . . A 5 THR CA . 17767 1 40 . 1 1 5 5 THR CB C 13 69.310 0.03 . 1 . . . A 5 THR CB . 17767 1 41 . 1 1 5 5 THR CG2 C 13 22.140 0.03 . 1 . . . A 5 THR CG2 . 17767 1 42 . 1 1 5 5 THR N N 15 117.770 0.01 . 1 . . . A 5 THR N . 17767 1 43 . 1 1 6 6 TRP H H 1 9.560 0.001 . 1 . . . A 6 TRP H . 17767 1 44 . 1 1 6 6 TRP HA H 1 5.130 0.001 . 1 . . . A 6 TRP HA . 17767 1 45 . 1 1 6 6 TRP HB2 H 1 3.060 0.001 . 2 . . . A 6 TRP HB2 . 17767 1 46 . 1 1 6 6 TRP HB3 H 1 3.230 0.001 . 2 . . . A 6 TRP HB3 . 17767 1 47 . 1 1 6 6 TRP HD1 H 1 7.070 0.001 . 1 . . . A 6 TRP HD1 . 17767 1 48 . 1 1 6 6 TRP HE1 H 1 9.500 0.001 . 1 . . . A 6 TRP HE1 . 17767 1 49 . 1 1 6 6 TRP HE3 H 1 6.960 0.001 . 1 . . . A 6 TRP HE3 . 17767 1 50 . 1 1 6 6 TRP HZ2 H 1 7.390 0.001 . 1 . . . A 6 TRP HZ2 . 17767 1 51 . 1 1 6 6 TRP HZ3 H 1 6.800 0.001 . 1 . . . A 6 TRP HZ3 . 17767 1 52 . 1 1 6 6 TRP HH2 H 1 6.990 0.001 . 1 . . . A 6 TRP HH2 . 17767 1 53 . 1 1 6 6 TRP CA C 13 55.300 0.03 . 1 . . . A 6 TRP CA . 17767 1 54 . 1 1 6 6 TRP CB C 13 32.290 0.03 . 1 . . . A 6 TRP CB . 17767 1 55 . 1 1 6 6 TRP CD1 C 13 124.700 0.03 . 1 . . . A 6 TRP CD1 . 17767 1 56 . 1 1 6 6 TRP CE3 C 13 116.470 0.03 . 1 . . . A 6 TRP CE3 . 17767 1 57 . 1 1 6 6 TRP CZ2 C 13 112.370 0.03 . 1 . . . A 6 TRP CZ2 . 17767 1 58 . 1 1 6 6 TRP CH2 C 13 121.170 0.03 . 1 . . . A 6 TRP CH2 . 17767 1 59 . 1 1 6 6 TRP N N 15 127.500 0.01 . 1 . . . A 6 TRP N . 17767 1 60 . 1 1 6 6 TRP NE1 N 15 126.111 0.01 . 1 . . . A 6 TRP NE1 . 17767 1 61 . 1 1 7 7 GLN HA H 1 4.970 0.001 . 1 . . . A 7 GLN HA . 17767 1 62 . 1 1 7 7 GLN HB2 H 1 2.170 0.001 . 2 . . . A 7 GLN HB2 . 17767 1 63 . 1 1 7 7 GLN HG2 H 1 2.450 0.001 . 2 . . . A 7 GLN HG2 . 17767 1 64 . 1 1 7 7 GLN HG3 H 1 2.400 0.001 . 2 . . . A 7 GLN HG3 . 17767 1 65 . 1 1 7 7 GLN C C 13 175.900 0.03 . 1 . . . A 7 GLN C . 17767 1 66 . 1 1 7 7 GLN CA C 13 54.720 0.03 . 1 . . . A 7 GLN CA . 17767 1 67 . 1 1 7 7 GLN CB C 13 32.400 0.03 . 1 . . . A 7 GLN CB . 17767 1 68 . 1 1 7 7 GLN CG C 13 34.040 0.03 . 1 . . . A 7 GLN CG . 17767 1 69 . 1 1 8 8 VAL H H 1 8.270 0.001 . 1 . . . A 8 VAL H . 17767 1 70 . 1 1 8 8 VAL HA H 1 4.450 0.001 . 1 . . . A 8 VAL HA . 17767 1 71 . 1 1 8 8 VAL HB H 1 2.000 0.001 . 1 . . . A 8 VAL HB . 17767 1 72 . 1 1 8 8 VAL HG11 H 1 0.780 0.001 . 2 . . . A 8 VAL HG11 . 17767 1 73 . 1 1 8 8 VAL HG12 H 1 0.780 0.001 . 2 . . . A 8 VAL HG12 . 17767 1 74 . 1 1 8 8 VAL HG13 H 1 0.780 0.001 . 2 . . . A 8 VAL HG13 . 17767 1 75 . 1 1 8 8 VAL HG21 H 1 0.890 0.001 . 2 . . . A 8 VAL HG21 . 17767 1 76 . 1 1 8 8 VAL HG22 H 1 0.890 0.001 . 2 . . . A 8 VAL HG22 . 17767 1 77 . 1 1 8 8 VAL HG23 H 1 0.890 0.001 . 2 . . . A 8 VAL HG23 . 17767 1 78 . 1 1 8 8 VAL CA C 13 63.500 0.03 . 1 . . . A 8 VAL CA . 17767 1 79 . 1 1 8 8 VAL CB C 13 32.300 0.03 . 1 . . . A 8 VAL CB . 17767 1 80 . 1 1 8 8 VAL CG1 C 13 20.270 0.03 . 1 . . . A 8 VAL CG1 . 17767 1 81 . 1 1 8 8 VAL CG2 C 13 22.050 0.03 . 1 . . . A 8 VAL CG2 . 17767 1 82 . 1 1 8 8 VAL N N 15 131.400 0.01 . 1 . . . A 8 VAL N . 17767 1 83 . 1 1 9 9 TYR H H 1 9.570 0.001 . 1 . . . A 9 TYR H . 17767 1 84 . 1 1 9 9 TYR HA H 1 5.140 0.001 . 1 . . . A 9 TYR HA . 17767 1 85 . 1 1 9 9 TYR HB2 H 1 3.390 0.001 . 2 . . . A 9 TYR HB2 . 17767 1 86 . 1 1 9 9 TYR HB3 H 1 2.840 0.001 . 2 . . . A 9 TYR HB3 . 17767 1 87 . 1 1 9 9 TYR HD1 H 1 7.130 0.001 . 3 . . . A 9 TYR HD1 . 17767 1 88 . 1 1 9 9 TYR HE1 H 1 6.820 0.001 . 3 . . . A 9 TYR HE1 . 17767 1 89 . 1 1 9 9 TYR C C 13 174.600 0.03 . 1 . . . A 9 TYR C . 17767 1 90 . 1 1 9 9 TYR CA C 13 56.600 0.03 . 1 . . . A 9 TYR CA . 17767 1 91 . 1 1 9 9 TYR CB C 13 40.880 0.03 . 1 . . . A 9 TYR CB . 17767 1 92 . 1 1 9 9 TYR CD1 C 13 130.860 0.03 . 3 . . . A 9 TYR CD1 . 17767 1 93 . 1 1 9 9 TYR CE1 C 13 115.890 0.03 . 3 . . . A 9 TYR CE1 . 17767 1 94 . 1 1 9 9 TYR N N 15 123.300 0.01 . 1 . . . A 9 TYR N . 17767 1 95 . 1 1 10 10 ALA H H 1 7.330 0.001 . 1 . . . A 10 ALA H . 17767 1 96 . 1 1 10 10 ALA HA H 1 4.680 0.001 . 1 . . . A 10 ALA HA . 17767 1 97 . 1 1 10 10 ALA HB1 H 1 1.180 0.001 . 1 . . . A 10 ALA HB1 . 17767 1 98 . 1 1 10 10 ALA HB2 H 1 1.180 0.001 . 1 . . . A 10 ALA HB2 . 17767 1 99 . 1 1 10 10 ALA HB3 H 1 1.180 0.001 . 1 . . . A 10 ALA HB3 . 17767 1 100 . 1 1 10 10 ALA C C 13 175.200 0.03 . 1 . . . A 10 ALA C . 17767 1 101 . 1 1 10 10 ALA CA C 13 51.780 0.03 . 1 . . . A 10 ALA CA . 17767 1 102 . 1 1 10 10 ALA CB C 13 22.070 0.03 . 1 . . . A 10 ALA CB . 17767 1 103 . 1 1 10 10 ALA N N 15 125.800 0.01 . 1 . . . A 10 ALA N . 17767 1 104 . 1 1 11 11 GLN H H 1 8.700 0.001 . 1 . . . A 11 GLN H . 17767 1 105 . 1 1 11 11 GLN HA H 1 5.370 0.001 . 1 . . . A 11 GLN HA . 17767 1 106 . 1 1 11 11 GLN HB2 H 1 1.790 0.001 . 2 . . . A 11 GLN HB2 . 17767 1 107 . 1 1 11 11 GLN HB3 H 1 1.840 0.001 . 2 . . . A 11 GLN HB3 . 17767 1 108 . 1 1 11 11 GLN HG2 H 1 1.900 0.001 . 2 . . . A 11 GLN HG2 . 17767 1 109 . 1 1 11 11 GLN HG3 H 1 2.000 0.001 . 2 . . . A 11 GLN HG3 . 17767 1 110 . 1 1 11 11 GLN HE21 H 1 6.780 0.001 . 2 . . . A 11 GLN HE21 . 17767 1 111 . 1 1 11 11 GLN C C 13 174.700 0.03 . 1 . . . A 11 GLN C . 17767 1 112 . 1 1 11 11 GLN CA C 13 54.460 0.03 . 1 . . . A 11 GLN CA . 17767 1 113 . 1 1 11 11 GLN CB C 13 32.870 0.03 . 1 . . . A 11 GLN CB . 17767 1 114 . 1 1 11 11 GLN CG C 13 34.940 0.03 . 1 . . . A 11 GLN CG . 17767 1 115 . 1 1 11 11 GLN N N 15 118.300 0.01 . 1 . . . A 11 GLN N . 17767 1 116 . 1 1 11 11 GLN NE2 N 15 105.300 0.01 . 1 . . . A 11 GLN NE2 . 17767 1 117 . 1 1 12 12 GLU H H 1 9.130 0.001 . 1 . . . A 12 GLU H . 17767 1 118 . 1 1 12 12 GLU HA H 1 4.600 0.001 . 1 . . . A 12 GLU HA . 17767 1 119 . 1 1 12 12 GLU HB2 H 1 2.110 0.001 . 2 . . . A 12 GLU HB2 . 17767 1 120 . 1 1 12 12 GLU HB3 H 1 1.930 0.001 . 2 . . . A 12 GLU HB3 . 17767 1 121 . 1 1 12 12 GLU HG2 H 1 2.220 0.001 . 2 . . . A 12 GLU HG2 . 17767 1 122 . 1 1 12 12 GLU HG3 H 1 2.300 0.001 . 2 . . . A 12 GLU HG3 . 17767 1 123 . 1 1 12 12 GLU C C 13 175.700 0.03 . 1 . . . A 12 GLU C . 17767 1 124 . 1 1 12 12 GLU CA C 13 55.300 0.03 . 1 . . . A 12 GLU CA . 17767 1 125 . 1 1 12 12 GLU CB C 13 31.760 0.03 . 1 . . . A 12 GLU CB . 17767 1 126 . 1 1 12 12 GLU CG C 13 35.940 0.03 . 1 . . . A 12 GLU CG . 17767 1 127 . 1 1 12 12 GLU N N 15 123.800 0.01 . 1 . . . A 12 GLU N . 17767 1 128 . 1 1 13 13 ASN H H 1 9.130 0.001 . 1 . . . A 13 ASN H . 17767 1 129 . 1 1 13 13 ASN HA H 1 4.790 0.001 . 1 . . . A 13 ASN HA . 17767 1 130 . 1 1 13 13 ASN HB2 H 1 3.200 0.001 . 2 . . . A 13 ASN HB2 . 17767 1 131 . 1 1 13 13 ASN HB3 H 1 3.510 0.001 . 2 . . . A 13 ASN HB3 . 17767 1 132 . 1 1 13 13 ASN HD21 H 1 7.790 0.001 . 2 . . . A 13 ASN HD21 . 17767 1 133 . 1 1 13 13 ASN HD22 H 1 7.080 0.001 . 2 . . . A 13 ASN HD22 . 17767 1 134 . 1 1 13 13 ASN C C 13 175.600 0.03 . 1 . . . A 13 ASN C . 17767 1 135 . 1 1 13 13 ASN CA C 13 54.100 0.03 . 1 . . . A 13 ASN CA . 17767 1 136 . 1 1 13 13 ASN CB C 13 37.100 0.03 . 1 . . . A 13 ASN CB . 17767 1 137 . 1 1 13 13 ASN N N 15 117.550 0.01 . 1 . . . A 13 ASN N . 17767 1 138 . 1 1 13 13 ASN ND2 N 15 113.500 0.01 . 1 . . . A 13 ASN ND2 . 17767 1 139 . 1 1 14 14 TYR H H 1 7.900 0.001 . 1 . . . A 14 TYR H . 17767 1 140 . 1 1 14 14 TYR HA H 1 4.360 0.001 . 1 . . . A 14 TYR HA . 17767 1 141 . 1 1 14 14 TYR HB2 H 1 2.870 0.001 . 2 . . . A 14 TYR HB2 . 17767 1 142 . 1 1 14 14 TYR HB3 H 1 3.040 0.001 . 2 . . . A 14 TYR HB3 . 17767 1 143 . 1 1 14 14 TYR HD1 H 1 7.085 0.001 . 3 . . . A 14 TYR HD1 . 17767 1 144 . 1 1 14 14 TYR HE1 H 1 6.890 0.001 . 3 . . . A 14 TYR HE1 . 17767 1 145 . 1 1 14 14 TYR C C 13 176.500 0.03 . 1 . . . A 14 TYR C . 17767 1 146 . 1 1 14 14 TYR CA C 13 60.590 0.03 . 1 . . . A 14 TYR CA . 17767 1 147 . 1 1 14 14 TYR CB C 13 39.450 0.03 . 1 . . . A 14 TYR CB . 17767 1 148 . 1 1 14 14 TYR CD1 C 13 129.400 0.03 . 3 . . . A 14 TYR CD1 . 17767 1 149 . 1 1 14 14 TYR CE1 C 13 115.600 0.03 . 3 . . . A 14 TYR CE1 . 17767 1 150 . 1 1 14 14 TYR N N 15 118.280 0.01 . 1 . . . A 14 TYR N . 17767 1 151 . 1 1 15 15 GLU H H 1 8.960 0.001 . 1 . . . A 15 GLU H . 17767 1 152 . 1 1 15 15 GLU HA H 1 3.550 0.001 . 1 . . . A 15 GLU HA . 17767 1 153 . 1 1 15 15 GLU HB2 H 1 2.020 0.001 . 2 . . . A 15 GLU HB2 . 17767 1 154 . 1 1 15 15 GLU HB3 H 1 2.080 0.001 . 2 . . . A 15 GLU HB3 . 17767 1 155 . 1 1 15 15 GLU HG2 H 1 2.250 0.001 . 2 . . . A 15 GLU HG2 . 17767 1 156 . 1 1 15 15 GLU HG3 H 1 2.320 0.001 . 2 . . . A 15 GLU HG3 . 17767 1 157 . 1 1 15 15 GLU C C 13 178.500 0.03 . 1 . . . A 15 GLU C . 17767 1 158 . 1 1 15 15 GLU CA C 13 61.170 0.03 . 1 . . . A 15 GLU CA . 17767 1 159 . 1 1 15 15 GLU CB C 13 28.700 0.03 . 1 . . . A 15 GLU CB . 17767 1 160 . 1 1 15 15 GLU CG C 13 37.310 0.03 . 1 . . . A 15 GLU CG . 17767 1 161 . 1 1 15 15 GLU N N 15 118.600 0.01 . 1 . . . A 15 GLU N . 17767 1 162 . 1 1 16 16 GLU H H 1 9.090 0.001 . 1 . . . A 16 GLU H . 17767 1 163 . 1 1 16 16 GLU HA H 1 3.880 0.001 . 1 . . . A 16 GLU HA . 17767 1 164 . 1 1 16 16 GLU HB2 H 1 1.960 0.001 . 2 . . . A 16 GLU HB2 . 17767 1 165 . 1 1 16 16 GLU HB3 H 1 2.070 0.001 . 2 . . . A 16 GLU HB3 . 17767 1 166 . 1 1 16 16 GLU HG2 H 1 2.340 0.001 . 2 . . . A 16 GLU HG2 . 17767 1 167 . 1 1 16 16 GLU HG3 H 1 2.370 0.001 . 2 . . . A 16 GLU HG3 . 17767 1 168 . 1 1 16 16 GLU C C 13 178.600 0.03 . 1 . . . A 16 GLU C . 17767 1 169 . 1 1 16 16 GLU CA C 13 60.300 0.03 . 1 . . . A 16 GLU CA . 17767 1 170 . 1 1 16 16 GLU CB C 13 28.600 0.03 . 1 . . . A 16 GLU CB . 17767 1 171 . 1 1 16 16 GLU CG C 13 37.410 0.03 . 1 . . . A 16 GLU CG . 17767 1 172 . 1 1 16 16 GLU N N 15 118.800 0.01 . 1 . . . A 16 GLU N . 17767 1 173 . 1 1 17 17 PHE H H 1 8.410 0.001 . 1 . . . A 17 PHE H . 17767 1 174 . 1 1 17 17 PHE HA H 1 3.960 0.001 . 1 . . . A 17 PHE HA . 17767 1 175 . 1 1 17 17 PHE HB2 H 1 3.240 0.001 . 2 . . . A 17 PHE HB2 . 17767 1 176 . 1 1 17 17 PHE HB3 H 1 3.340 0.001 . 2 . . . A 17 PHE HB3 . 17767 1 177 . 1 1 17 17 PHE HD1 H 1 6.990 0.001 . 3 . . . A 17 PHE HD1 . 17767 1 178 . 1 1 17 17 PHE HE1 H 1 7.280 0.001 . 3 . . . A 17 PHE HE1 . 17767 1 179 . 1 1 17 17 PHE C C 13 176.400 0.03 . 1 . . . A 17 PHE C . 17767 1 180 . 1 1 17 17 PHE CA C 13 62.350 0.03 . 1 . . . A 17 PHE CA . 17767 1 181 . 1 1 17 17 PHE CB C 13 40.380 0.03 . 1 . . . A 17 PHE CB . 17767 1 182 . 1 1 17 17 PHE CD1 C 13 128.800 0.03 . 3 . . . A 17 PHE CD1 . 17767 1 183 . 1 1 17 17 PHE CE1 C 13 128.800 0.03 . 3 . . . A 17 PHE CE1 . 17767 1 184 . 1 1 17 17 PHE N N 15 124.200 0.01 . 1 . . . A 17 PHE N . 17767 1 185 . 1 1 18 18 LEU H H 1 8.200 0.001 . 1 . . . A 18 LEU H . 17767 1 186 . 1 1 18 18 LEU HA H 1 3.780 0.001 . 1 . . . A 18 LEU HA . 17767 1 187 . 1 1 18 18 LEU HB2 H 1 1.140 0.001 . 2 . . . A 18 LEU HB2 . 17767 1 188 . 1 1 18 18 LEU HB3 H 1 1.830 0.001 . 2 . . . A 18 LEU HB3 . 17767 1 189 . 1 1 18 18 LEU HG H 1 1.600 0.001 . 1 . . . A 18 LEU HG . 17767 1 190 . 1 1 18 18 LEU HD11 H 1 0.660 0.001 . 2 . . . A 18 LEU HD11 . 17767 1 191 . 1 1 18 18 LEU HD12 H 1 0.660 0.001 . 2 . . . A 18 LEU HD12 . 17767 1 192 . 1 1 18 18 LEU HD13 H 1 0.660 0.001 . 2 . . . A 18 LEU HD13 . 17767 1 193 . 1 1 18 18 LEU HD21 H 1 0.300 0.001 . 2 . . . A 18 LEU HD21 . 17767 1 194 . 1 1 18 18 LEU HD22 H 1 0.300 0.001 . 2 . . . A 18 LEU HD22 . 17767 1 195 . 1 1 18 18 LEU HD23 H 1 0.300 0.001 . 2 . . . A 18 LEU HD23 . 17767 1 196 . 1 1 18 18 LEU C C 13 178.800 0.03 . 1 . . . A 18 LEU C . 17767 1 197 . 1 1 18 18 LEU CA C 13 58.240 0.03 . 1 . . . A 18 LEU CA . 17767 1 198 . 1 1 18 18 LEU CB C 13 41.220 0.03 . 1 . . . A 18 LEU CB . 17767 1 199 . 1 1 18 18 LEU CG C 13 25.720 0.03 . 1 . . . A 18 LEU CG . 17767 1 200 . 1 1 18 18 LEU CD1 C 13 22.090 0.03 . 1 . . . A 18 LEU CD1 . 17767 1 201 . 1 1 18 18 LEU CD2 C 13 25.950 0.03 . 1 . . . A 18 LEU CD2 . 17767 1 202 . 1 1 18 18 LEU N N 15 116.400 0.01 . 1 . . . A 18 LEU N . 17767 1 203 . 1 1 19 19 LYS H H 1 7.790 0.001 . 1 . . . A 19 LYS H . 17767 1 204 . 1 1 19 19 LYS HA H 1 4.040 0.001 . 1 . . . A 19 LYS HA . 17767 1 205 . 1 1 19 19 LYS HB2 H 1 1.880 0.001 . 2 . . . A 19 LYS HB2 . 17767 1 206 . 1 1 19 19 LYS HG2 H 1 1.610 0.001 . 2 . . . A 19 LYS HG2 . 17767 1 207 . 1 1 19 19 LYS HG3 H 1 1.410 0.001 . 2 . . . A 19 LYS HG3 . 17767 1 208 . 1 1 19 19 LYS HD2 H 1 1.690 0.001 . 2 . . . A 19 LYS HD2 . 17767 1 209 . 1 1 19 19 LYS HE2 H 1 2.960 0.001 . 2 . . . A 19 LYS HE2 . 17767 1 210 . 1 1 19 19 LYS C C 13 179.800 0.03 . 1 . . . A 19 LYS C . 17767 1 211 . 1 1 19 19 LYS CA C 13 58.820 0.03 . 1 . . . A 19 LYS CA . 17767 1 212 . 1 1 19 19 LYS CB C 13 32.150 0.03 . 1 . . . A 19 LYS CB . 17767 1 213 . 1 1 19 19 LYS CG C 13 25.950 0.03 . 1 . . . A 19 LYS CG . 17767 1 214 . 1 1 19 19 LYS CD C 13 29.200 0.03 . 1 . . . A 19 LYS CD . 17767 1 215 . 1 1 19 19 LYS CE C 13 41.870 0.03 . 1 . . . A 19 LYS CE . 17767 1 216 . 1 1 19 19 LYS N N 15 116.590 0.01 . 1 . . . A 19 LYS N . 17767 1 217 . 1 1 20 20 ALA H H 1 7.990 0.001 . 1 . . . A 20 ALA H . 17767 1 218 . 1 1 20 20 ALA HA H 1 4.160 0.001 . 1 . . . A 20 ALA HA . 17767 1 219 . 1 1 20 20 ALA HB1 H 1 1.540 0.001 . 1 . . . A 20 ALA HB1 . 17767 1 220 . 1 1 20 20 ALA HB2 H 1 1.540 0.001 . 1 . . . A 20 ALA HB2 . 17767 1 221 . 1 1 20 20 ALA HB3 H 1 1.540 0.001 . 1 . . . A 20 ALA HB3 . 17767 1 222 . 1 1 20 20 ALA C C 13 178.600 0.03 . 1 . . . A 20 ALA C . 17767 1 223 . 1 1 20 20 ALA CA C 13 55.300 0.03 . 1 . . . A 20 ALA CA . 17767 1 224 . 1 1 20 20 ALA CB C 13 17.700 0.03 . 1 . . . A 20 ALA CB . 17767 1 225 . 1 1 20 20 ALA N N 15 126.110 0.01 . 1 . . . A 20 ALA N . 17767 1 226 . 1 1 21 21 LEU H H 1 7.380 0.001 . 1 . . . A 21 LEU H . 17767 1 227 . 1 1 21 21 LEU HA H 1 3.688 0.001 . 1 . . . A 21 LEU HA . 17767 1 228 . 1 1 21 21 LEU HB2 H 1 1.270 0.001 . 2 . . . A 21 LEU HB2 . 17767 1 229 . 1 1 21 21 LEU HB3 H 1 1.510 0.001 . 2 . . . A 21 LEU HB3 . 17767 1 230 . 1 1 21 21 LEU HG H 1 1.160 0.001 . 1 . . . A 21 LEU HG . 17767 1 231 . 1 1 21 21 LEU HD11 H 1 -0.080 0.001 . 2 . . . A 21 LEU HD11 . 17767 1 232 . 1 1 21 21 LEU HD12 H 1 -0.080 0.001 . 2 . . . A 21 LEU HD12 . 17767 1 233 . 1 1 21 21 LEU HD13 H 1 -0.080 0.001 . 2 . . . A 21 LEU HD13 . 17767 1 234 . 1 1 21 21 LEU HD21 H 1 0.400 0.001 . 2 . . . A 21 LEU HD21 . 17767 1 235 . 1 1 21 21 LEU HD22 H 1 0.400 0.001 . 2 . . . A 21 LEU HD22 . 17767 1 236 . 1 1 21 21 LEU HD23 H 1 0.400 0.001 . 2 . . . A 21 LEU HD23 . 17767 1 237 . 1 1 21 21 LEU C C 13 176.100 0.03 . 1 . . . A 21 LEU C . 17767 1 238 . 1 1 21 21 LEU CA C 13 55.400 0.03 . 1 . . . A 21 LEU CA . 17767 1 239 . 1 1 21 21 LEU CB C 13 42.700 0.03 . 1 . . . A 21 LEU CB . 17767 1 240 . 1 1 21 21 LEU CG C 13 25.960 0.03 . 1 . . . A 21 LEU CG . 17767 1 241 . 1 1 21 21 LEU CD1 C 13 22.240 0.03 . 1 . . . A 21 LEU CD1 . 17767 1 242 . 1 1 21 21 LEU CD2 C 13 25.960 0.03 . 1 . . . A 21 LEU CD2 . 17767 1 243 . 1 1 21 21 LEU N N 15 117.110 0.01 . 1 . . . A 21 LEU N . 17767 1 244 . 1 1 22 22 ALA H H 1 7.920 0.001 . 1 . . . A 22 ALA H . 17767 1 245 . 1 1 22 22 ALA HA H 1 3.985 0.001 . 1 . . . A 22 ALA HA . 17767 1 246 . 1 1 22 22 ALA HB1 H 1 1.420 0.001 . 1 . . . A 22 ALA HB1 . 17767 1 247 . 1 1 22 22 ALA HB2 H 1 1.420 0.001 . 1 . . . A 22 ALA HB2 . 17767 1 248 . 1 1 22 22 ALA HB3 H 1 1.420 0.001 . 1 . . . A 22 ALA HB3 . 17767 1 249 . 1 1 22 22 ALA C C 13 177.000 0.03 . 1 . . . A 22 ALA C . 17767 1 250 . 1 1 22 22 ALA CA C 13 52.370 0.03 . 1 . . . A 22 ALA CA . 17767 1 251 . 1 1 22 22 ALA CB C 13 15.960 0.03 . 1 . . . A 22 ALA CB . 17767 1 252 . 1 1 22 22 ALA N N 15 118.800 0.01 . 1 . . . A 22 ALA N . 17767 1 253 . 1 1 23 23 LEU H H 1 6.950 0.001 . 1 . . . A 23 LEU H . 17767 1 254 . 1 1 23 23 LEU HA H 1 4.425 0.001 . 1 . . . A 23 LEU HA . 17767 1 255 . 1 1 23 23 LEU HB2 H 1 1.360 0.001 . 2 . . . A 23 LEU HB2 . 17767 1 256 . 1 1 23 23 LEU HG H 1 1.710 0.001 . 1 . . . A 23 LEU HG . 17767 1 257 . 1 1 23 23 LEU HD11 H 1 0.820 0.001 . 2 . . . A 23 LEU HD11 . 17767 1 258 . 1 1 23 23 LEU HD12 H 1 0.820 0.001 . 2 . . . A 23 LEU HD12 . 17767 1 259 . 1 1 23 23 LEU HD13 H 1 0.820 0.001 . 2 . . . A 23 LEU HD13 . 17767 1 260 . 1 1 23 23 LEU HD21 H 1 0.804 0.001 . 2 . . . A 23 LEU HD21 . 17767 1 261 . 1 1 23 23 LEU HD22 H 1 0.804 0.001 . 2 . . . A 23 LEU HD22 . 17767 1 262 . 1 1 23 23 LEU HD23 H 1 0.804 0.001 . 2 . . . A 23 LEU HD23 . 17767 1 263 . 1 1 23 23 LEU C C 13 174.500 0.03 . 1 . . . A 23 LEU C . 17767 1 264 . 1 1 23 23 LEU CA C 13 54.130 0.03 . 1 . . . A 23 LEU CA . 17767 1 265 . 1 1 23 23 LEU CB C 13 41.220 0.03 . 1 . . . A 23 LEU CB . 17767 1 266 . 1 1 23 23 LEU CG C 13 27.130 0.03 . 1 . . . A 23 LEU CG . 17767 1 267 . 1 1 23 23 LEU CD1 C 13 22.920 0.03 . 1 . . . A 23 LEU CD1 . 17767 1 268 . 1 1 23 23 LEU CD2 C 13 26.540 0.03 . 1 . . . A 23 LEU CD2 . 17767 1 269 . 1 1 23 23 LEU N N 15 118.470 0.01 . 1 . . . A 23 LEU N . 17767 1 270 . 1 1 24 24 PRO HA H 1 4.475 0.001 . 1 . . . A 24 PRO HA . 17767 1 271 . 1 1 24 24 PRO HB2 H 1 2.040 0.001 . 2 . . . A 24 PRO HB2 . 17767 1 272 . 1 1 24 24 PRO HB3 H 1 2.480 0.001 . 2 . . . A 24 PRO HB3 . 17767 1 273 . 1 1 24 24 PRO HG2 H 1 2.160 0.001 . 2 . . . A 24 PRO HG2 . 17767 1 274 . 1 1 24 24 PRO HD2 H 1 3.530 0.001 . 2 . . . A 24 PRO HD2 . 17767 1 275 . 1 1 24 24 PRO HD3 H 1 4.000 0.001 . 2 . . . A 24 PRO HD3 . 17767 1 276 . 1 1 24 24 PRO C C 13 177.500 0.03 . 1 . . . A 24 PRO C . 17767 1 277 . 1 1 24 24 PRO CA C 13 62.940 0.03 . 1 . . . A 24 PRO CA . 17767 1 278 . 1 1 24 24 PRO CB C 13 32.600 0.03 . 1 . . . A 24 PRO CB . 17767 1 279 . 1 1 24 24 PRO CG C 13 28.300 0.03 . 1 . . . A 24 PRO CG . 17767 1 280 . 1 1 24 24 PRO CD C 13 50.570 0.03 . 1 . . . A 24 PRO CD . 17767 1 281 . 1 1 25 25 GLU H H 1 8.840 0.001 . 1 . . . A 25 GLU H . 17767 1 282 . 1 1 25 25 GLU HA H 1 3.860 0.001 . 1 . . . A 25 GLU HA . 17767 1 283 . 1 1 25 25 GLU HB2 H 1 2.040 0.001 . 2 . . . A 25 GLU HB2 . 17767 1 284 . 1 1 25 25 GLU HB3 H 1 2.090 0.001 . 2 . . . A 25 GLU HB3 . 17767 1 285 . 1 1 25 25 GLU HG2 H 1 2.320 0.001 . 2 . . . A 25 GLU HG2 . 17767 1 286 . 1 1 25 25 GLU HG3 H 1 2.360 0.001 . 2 . . . A 25 GLU HG3 . 17767 1 287 . 1 1 25 25 GLU C C 13 177.900 0.03 . 1 . . . A 25 GLU C . 17767 1 288 . 1 1 25 25 GLU CA C 13 60.100 0.03 . 1 . . . A 25 GLU CA . 17767 1 289 . 1 1 25 25 GLU CB C 13 29.690 0.03 . 1 . . . A 25 GLU CB . 17767 1 290 . 1 1 25 25 GLU CG C 13 36.250 0.03 . 1 . . . A 25 GLU CG . 17767 1 291 . 1 1 25 25 GLU N N 15 122.500 0.01 . 1 . . . A 25 GLU N . 17767 1 292 . 1 1 26 26 ASP H H 1 8.920 0.001 . 1 . . . A 26 ASP H . 17767 1 293 . 1 1 26 26 ASP HA H 1 4.360 0.001 . 1 . . . A 26 ASP HA . 17767 1 294 . 1 1 26 26 ASP HB2 H 1 2.580 0.001 . 2 . . . A 26 ASP HB2 . 17767 1 295 . 1 1 26 26 ASP HB3 H 1 2.680 0.001 . 2 . . . A 26 ASP HB3 . 17767 1 296 . 1 1 26 26 ASP C C 13 177.900 0.03 . 1 . . . A 26 ASP C . 17767 1 297 . 1 1 26 26 ASP CA C 13 57.080 0.03 . 1 . . . A 26 ASP CA . 17767 1 298 . 1 1 26 26 ASP CB C 13 40.040 0.03 . 1 . . . A 26 ASP CB . 17767 1 299 . 1 1 26 26 ASP N N 15 117.110 0.01 . 1 . . . A 26 ASP N . 17767 1 300 . 1 1 27 27 LEU H H 1 7.220 0.001 . 1 . . . A 27 LEU H . 17767 1 301 . 1 1 27 27 LEU HA H 1 4.270 0.001 . 1 . . . A 27 LEU HA . 17767 1 302 . 1 1 27 27 LEU HB2 H 1 1.730 0.001 . 2 . . . A 27 LEU HB2 . 17767 1 303 . 1 1 27 27 LEU HG H 1 1.630 0.001 . 1 . . . A 27 LEU HG . 17767 1 304 . 1 1 27 27 LEU HD11 H 1 0.930 0.001 . 2 . . . A 27 LEU HD11 . 17767 1 305 . 1 1 27 27 LEU HD12 H 1 0.930 0.001 . 2 . . . A 27 LEU HD12 . 17767 1 306 . 1 1 27 27 LEU HD13 H 1 0.930 0.001 . 2 . . . A 27 LEU HD13 . 17767 1 307 . 1 1 27 27 LEU HD21 H 1 0.980 0.001 . 2 . . . A 27 LEU HD21 . 17767 1 308 . 1 1 27 27 LEU HD22 H 1 0.980 0.001 . 2 . . . A 27 LEU HD22 . 17767 1 309 . 1 1 27 27 LEU HD23 H 1 0.980 0.001 . 2 . . . A 27 LEU HD23 . 17767 1 310 . 1 1 27 27 LEU C C 13 178.070 0.03 . 1 . . . A 27 LEU C . 17767 1 311 . 1 1 27 27 LEU CA C 13 57.650 0.03 . 1 . . . A 27 LEU CA . 17767 1 312 . 1 1 27 27 LEU CB C 13 42.230 0.03 . 1 . . . A 27 LEU CB . 17767 1 313 . 1 1 27 27 LEU CG C 13 27.700 0.03 . 1 . . . A 27 LEU CG . 17767 1 314 . 1 1 27 27 LEU CD1 C 13 25.320 0.03 . 1 . . . A 27 LEU CD1 . 17767 1 315 . 1 1 27 27 LEU CD2 C 13 24.330 0.03 . 1 . . . A 27 LEU CD2 . 17767 1 316 . 1 1 27 27 LEU N N 15 121.990 0.01 . 1 . . . A 27 LEU N . 17767 1 317 . 1 1 28 28 ILE H H 1 7.900 0.001 . 1 . . . A 28 ILE H . 17767 1 318 . 1 1 28 28 ILE HA H 1 3.317 0.001 . 1 . . . A 28 ILE HA . 17767 1 319 . 1 1 28 28 ILE HB H 1 1.870 0.001 . 1 . . . A 28 ILE HB . 17767 1 320 . 1 1 28 28 ILE HG12 H 1 1.600 0.001 . 1 . . . A 28 ILE HG12 . 17767 1 321 . 1 1 28 28 ILE HG21 H 1 0.810 0.001 . 1 . . . A 28 ILE HG21 . 17767 1 322 . 1 1 28 28 ILE HG22 H 1 0.810 0.001 . 1 . . . A 28 ILE HG22 . 17767 1 323 . 1 1 28 28 ILE HG23 H 1 0.810 0.001 . 1 . . . A 28 ILE HG23 . 17767 1 324 . 1 1 28 28 ILE HD11 H 1 0.680 0.001 . 1 . . . A 28 ILE HD11 . 17767 1 325 . 1 1 28 28 ILE HD12 H 1 0.680 0.001 . 1 . . . A 28 ILE HD12 . 17767 1 326 . 1 1 28 28 ILE HD13 H 1 0.680 0.001 . 1 . . . A 28 ILE HD13 . 17767 1 327 . 1 1 28 28 ILE C C 13 177.400 0.03 . 1 . . . A 28 ILE C . 17767 1 328 . 1 1 28 28 ILE CA C 13 67.040 0.03 . 1 . . . A 28 ILE CA . 17767 1 329 . 1 1 28 28 ILE CB C 13 37.110 0.03 . 1 . . . A 28 ILE CB . 17767 1 330 . 1 1 28 28 ILE CG1 C 13 29.870 0.03 . 1 . . . A 28 ILE CG1 . 17767 1 331 . 1 1 28 28 ILE CG2 C 13 16.680 0.03 . 1 . . . A 28 ILE CG2 . 17767 1 332 . 1 1 28 28 ILE CD1 C 13 12.980 0.03 . 1 . . . A 28 ILE CD1 . 17767 1 333 . 1 1 28 28 ILE N N 15 120.350 0.01 . 1 . . . A 28 ILE N . 17767 1 334 . 1 1 29 29 LYS H H 1 7.850 0.001 . 1 . . . A 29 LYS H . 17767 1 335 . 1 1 29 29 LYS HA H 1 3.947 0.001 . 1 . . . A 29 LYS HA . 17767 1 336 . 1 1 29 29 LYS HB2 H 1 1.900 0.001 . 2 . . . A 29 LYS HB2 . 17767 1 337 . 1 1 29 29 LYS HG2 H 1 1.605 0.001 . 2 . . . A 29 LYS HG2 . 17767 1 338 . 1 1 29 29 LYS HG3 H 1 1.430 0.001 . 2 . . . A 29 LYS HG3 . 17767 1 339 . 1 1 29 29 LYS HD2 H 1 1.720 0.001 . 2 . . . A 29 LYS HD2 . 17767 1 340 . 1 1 29 29 LYS HE2 H 1 3.000 0.001 . 2 . . . A 29 LYS HE2 . 17767 1 341 . 1 1 29 29 LYS C C 13 178.900 0.03 . 1 . . . A 29 LYS C . 17767 1 342 . 1 1 29 29 LYS CA C 13 60.000 0.03 . 1 . . . A 29 LYS CA . 17767 1 343 . 1 1 29 29 LYS CB C 13 32.390 0.03 . 1 . . . A 29 LYS CB . 17767 1 344 . 1 1 29 29 LYS CG C 13 25.500 0.03 . 1 . . . A 29 LYS CG . 17767 1 345 . 1 1 29 29 LYS CD C 13 29.300 0.03 . 1 . . . A 29 LYS CD . 17767 1 346 . 1 1 29 29 LYS CE C 13 41.860 0.03 . 1 . . . A 29 LYS CE . 17767 1 347 . 1 1 29 29 LYS N N 15 117.110 0.01 . 1 . . . A 29 LYS N . 17767 1 348 . 1 1 30 30 MET H H 1 7.450 0.001 . 1 . . . A 30 MET H . 17767 1 349 . 1 1 30 30 MET HA H 1 4.320 0.001 . 1 . . . A 30 MET HA . 17767 1 350 . 1 1 30 30 MET HB2 H 1 2.160 0.001 . 2 . . . A 30 MET HB2 . 17767 1 351 . 1 1 30 30 MET HB3 H 1 2.280 0.001 . 2 . . . A 30 MET HB3 . 17767 1 352 . 1 1 30 30 MET HG2 H 1 2.790 0.001 . 2 . . . A 30 MET HG2 . 17767 1 353 . 1 1 30 30 MET HG3 H 1 2.630 0.001 . 2 . . . A 30 MET HG3 . 17767 1 354 . 1 1 30 30 MET HE1 H 1 2.070 0.001 . 1 . . . A 30 MET HE1 . 17767 1 355 . 1 1 30 30 MET HE2 H 1 2.070 0.001 . 1 . . . A 30 MET HE2 . 17767 1 356 . 1 1 30 30 MET HE3 H 1 2.070 0.001 . 1 . . . A 30 MET HE3 . 17767 1 357 . 1 1 30 30 MET C C 13 177.500 0.03 . 1 . . . A 30 MET C . 17767 1 358 . 1 1 30 30 MET CA C 13 57.650 0.03 . 1 . . . A 30 MET CA . 17767 1 359 . 1 1 30 30 MET CB C 13 32.970 0.03 . 1 . . . A 30 MET CB . 17767 1 360 . 1 1 30 30 MET CG C 13 31.900 0.03 . 1 . . . A 30 MET CG . 17767 1 361 . 1 1 30 30 MET CE C 13 17.150 0.03 . 1 . . . A 30 MET CE . 17767 1 362 . 1 1 30 30 MET N N 15 117.110 0.01 . 1 . . . A 30 MET N . 17767 1 363 . 1 1 31 31 ALA H H 1 8.420 0.001 . 1 . . . A 31 ALA H . 17767 1 364 . 1 1 31 31 ALA HA H 1 4.270 0.001 . 1 . . . A 31 ALA HA . 17767 1 365 . 1 1 31 31 ALA HB1 H 1 1.450 0.001 . 1 . . . A 31 ALA HB1 . 17767 1 366 . 1 1 31 31 ALA HB2 H 1 1.450 0.001 . 1 . . . A 31 ALA HB2 . 17767 1 367 . 1 1 31 31 ALA HB3 H 1 1.450 0.001 . 1 . . . A 31 ALA HB3 . 17767 1 368 . 1 1 31 31 ALA CA C 13 53.545 0.03 . 1 . . . A 31 ALA CA . 17767 1 369 . 1 1 31 31 ALA CB C 13 19.290 0.03 . 1 . . . A 31 ALA CB . 17767 1 370 . 1 1 31 31 ALA N N 15 120.480 0.01 . 1 . . . A 31 ALA N . 17767 1 371 . 1 1 32 32 ARG H H 1 7.770 0.001 . 1 . . . A 32 ARG H . 17767 1 372 . 1 1 32 32 ARG HA H 1 4.109 0.001 . 1 . . . A 32 ARG HA . 17767 1 373 . 1 1 32 32 ARG HB2 H 1 2.040 0.001 . 2 . . . A 32 ARG HB2 . 17767 1 374 . 1 1 32 32 ARG HB3 H 1 1.890 0.001 . 2 . . . A 32 ARG HB3 . 17767 1 375 . 1 1 32 32 ARG HG2 H 1 1.700 0.001 . 2 . . . A 32 ARG HG2 . 17767 1 376 . 1 1 32 32 ARG HG3 H 1 1.840 0.001 . 2 . . . A 32 ARG HG3 . 17767 1 377 . 1 1 32 32 ARG HD2 H 1 3.270 0.001 . 2 . . . A 32 ARG HD2 . 17767 1 378 . 1 1 32 32 ARG C C 13 176.500 0.03 . 1 . . . A 32 ARG C . 17767 1 379 . 1 1 32 32 ARG CA C 13 61.170 0.03 . 1 . . . A 32 ARG CA . 17767 1 380 . 1 1 32 32 ARG CB C 13 30.600 0.03 . 1 . . . A 32 ARG CB . 17767 1 381 . 1 1 32 32 ARG CG C 13 27.050 0.03 . 1 . . . A 32 ARG CG . 17767 1 382 . 1 1 32 32 ARG CD C 13 43.520 0.03 . 1 . . . A 32 ARG CD . 17767 1 383 . 1 1 32 32 ARG N N 15 122.170 0.01 . 1 . . . A 32 ARG N . 17767 1 384 . 1 1 33 33 ASP H H 1 8.330 0.001 . 1 . . . A 33 ASP H . 17767 1 385 . 1 1 33 33 ASP HA H 1 4.920 0.001 . 1 . . . A 33 ASP HA . 17767 1 386 . 1 1 33 33 ASP HB2 H 1 2.590 0.001 . 2 . . . A 33 ASP HB2 . 17767 1 387 . 1 1 33 33 ASP HB3 H 1 2.960 0.001 . 2 . . . A 33 ASP HB3 . 17767 1 388 . 1 1 33 33 ASP C C 13 175.900 0.03 . 1 . . . A 33 ASP C . 17767 1 389 . 1 1 33 33 ASP CA C 13 54.130 0.03 . 1 . . . A 33 ASP CA . 17767 1 390 . 1 1 33 33 ASP CB C 13 41.760 0.03 . 1 . . . A 33 ASP CB . 17767 1 391 . 1 1 33 33 ASP N N 15 116.550 0.01 . 1 . . . A 33 ASP N . 17767 1 392 . 1 1 34 34 ILE H H 1 7.240 0.001 . 1 . . . A 34 ILE H . 17767 1 393 . 1 1 34 34 ILE HA H 1 4.120 0.001 . 1 . . . A 34 ILE HA . 17767 1 394 . 1 1 34 34 ILE HB H 1 1.940 0.001 . 1 . . . A 34 ILE HB . 17767 1 395 . 1 1 34 34 ILE HG12 H 1 1.400 0.001 . 1 . . . A 34 ILE HG12 . 17767 1 396 . 1 1 34 34 ILE HG13 H 1 1.700 0.001 . 1 . . . A 34 ILE HG13 . 17767 1 397 . 1 1 34 34 ILE HG21 H 1 0.890 0.001 . 1 . . . A 34 ILE HG21 . 17767 1 398 . 1 1 34 34 ILE HG22 H 1 0.890 0.001 . 1 . . . A 34 ILE HG22 . 17767 1 399 . 1 1 34 34 ILE HG23 H 1 0.890 0.001 . 1 . . . A 34 ILE HG23 . 17767 1 400 . 1 1 34 34 ILE HD11 H 1 0.950 0.001 . 1 . . . A 34 ILE HD11 . 17767 1 401 . 1 1 34 34 ILE HD12 H 1 0.950 0.001 . 1 . . . A 34 ILE HD12 . 17767 1 402 . 1 1 34 34 ILE HD13 H 1 0.950 0.001 . 1 . . . A 34 ILE HD13 . 17767 1 403 . 1 1 34 34 ILE C C 13 176.100 0.03 . 1 . . . A 34 ILE C . 17767 1 404 . 1 1 34 34 ILE CA C 13 61.170 0.03 . 1 . . . A 34 ILE CA . 17767 1 405 . 1 1 34 34 ILE CB C 13 37.860 0.03 . 1 . . . A 34 ILE CB . 17767 1 406 . 1 1 34 34 ILE CG1 C 13 28.300 0.03 . 1 . . . A 34 ILE CG1 . 17767 1 407 . 1 1 34 34 ILE CG2 C 13 17.740 0.03 . 1 . . . A 34 ILE CG2 . 17767 1 408 . 1 1 34 34 ILE CD1 C 13 12.460 0.03 . 1 . . . A 34 ILE CD1 . 17767 1 409 . 1 1 34 34 ILE N N 15 120.060 0.01 . 1 . . . A 34 ILE N . 17767 1 410 . 1 1 35 35 LYS H H 1 8.980 0.001 . 1 . . . A 35 LYS H . 17767 1 411 . 1 1 35 35 LYS HA H 1 4.700 0.001 . 1 . . . A 35 LYS HA . 17767 1 412 . 1 1 35 35 LYS HB2 H 1 1.720 0.001 . 2 . . . A 35 LYS HB2 . 17767 1 413 . 1 1 35 35 LYS HB3 H 1 1.910 0.001 . 2 . . . A 35 LYS HB3 . 17767 1 414 . 1 1 35 35 LYS HG2 H 1 1.125 0.001 . 2 . . . A 35 LYS HG2 . 17767 1 415 . 1 1 35 35 LYS HG3 H 1 1.400 0.001 . 2 . . . A 35 LYS HG3 . 17767 1 416 . 1 1 35 35 LYS HD2 H 1 1.610 0.001 . 2 . . . A 35 LYS HD2 . 17767 1 417 . 1 1 35 35 LYS HE2 H 1 2.940 0.001 . 2 . . . A 35 LYS HE2 . 17767 1 418 . 1 1 35 35 LYS HE3 H 1 2.990 0.001 . 2 . . . A 35 LYS HE3 . 17767 1 419 . 1 1 35 35 LYS C C 13 173.700 0.03 . 1 . . . A 35 LYS C . 17767 1 420 . 1 1 35 35 LYS CA C 13 52.970 0.03 . 1 . . . A 35 LYS CA . 17767 1 421 . 1 1 35 35 LYS CB C 13 32.750 0.03 . 1 . . . A 35 LYS CB . 17767 1 422 . 1 1 35 35 LYS CG C 13 24.900 0.03 . 1 . . . A 35 LYS CG . 17767 1 423 . 1 1 35 35 LYS CD C 13 27.700 0.03 . 1 . . . A 35 LYS CD . 17767 1 424 . 1 1 35 35 LYS CE C 13 42.120 0.03 . 1 . . . A 35 LYS CE . 17767 1 425 . 1 1 35 35 LYS N N 15 131.170 0.01 . 1 . . . A 35 LYS N . 17767 1 426 . 1 1 36 36 PRO HA H 1 4.510 0.001 . 1 . . . A 36 PRO HA . 17767 1 427 . 1 1 36 36 PRO HB2 H 1 1.730 0.001 . 2 . . . A 36 PRO HB2 . 17767 1 428 . 1 1 36 36 PRO HB3 H 1 2.160 0.001 . 2 . . . A 36 PRO HB3 . 17767 1 429 . 1 1 36 36 PRO HG2 H 1 1.590 0.001 . 2 . . . A 36 PRO HG2 . 17767 1 430 . 1 1 36 36 PRO HG3 H 1 1.860 0.001 . 2 . . . A 36 PRO HG3 . 17767 1 431 . 1 1 36 36 PRO HD2 H 1 3.390 0.001 . 2 . . . A 36 PRO HD2 . 17767 1 432 . 1 1 36 36 PRO HD3 H 1 3.915 0.001 . 2 . . . A 36 PRO HD3 . 17767 1 433 . 1 1 36 36 PRO CA C 13 63.523 0.03 . 1 . . . A 36 PRO CA . 17767 1 434 . 1 1 36 36 PRO CB C 13 32.840 0.03 . 1 . . . A 36 PRO CB . 17767 1 435 . 1 1 36 36 PRO CG C 13 27.260 0.03 . 1 . . . A 36 PRO CG . 17767 1 436 . 1 1 36 36 PRO CD C 13 51.780 0.03 . 1 . . . A 36 PRO CD . 17767 1 437 . 1 1 37 37 ILE HA H 1 4.920 0.001 . 1 . . . A 37 ILE HA . 17767 1 438 . 1 1 37 37 ILE HB H 1 1.710 0.001 . 1 . . . A 37 ILE HB . 17767 1 439 . 1 1 37 37 ILE HG12 H 1 1.100 0.001 . 1 . . . A 37 ILE HG12 . 17767 1 440 . 1 1 37 37 ILE HG13 H 1 1.750 0.001 . 1 . . . A 37 ILE HG13 . 17767 1 441 . 1 1 37 37 ILE HG21 H 1 0.920 0.001 . 1 . . . A 37 ILE HG21 . 17767 1 442 . 1 1 37 37 ILE HG22 H 1 0.920 0.001 . 1 . . . A 37 ILE HG22 . 17767 1 443 . 1 1 37 37 ILE HG23 H 1 0.920 0.001 . 1 . . . A 37 ILE HG23 . 17767 1 444 . 1 1 37 37 ILE HD11 H 1 0.930 0.001 . 1 . . . A 37 ILE HD11 . 17767 1 445 . 1 1 37 37 ILE HD12 H 1 0.930 0.001 . 1 . . . A 37 ILE HD12 . 17767 1 446 . 1 1 37 37 ILE HD13 H 1 0.930 0.001 . 1 . . . A 37 ILE HD13 . 17767 1 447 . 1 1 37 37 ILE C C 13 175.500 0.03 . 1 . . . A 37 ILE C . 17767 1 448 . 1 1 37 37 ILE CA C 13 60.588 0.03 . 1 . . . A 37 ILE CA . 17767 1 449 . 1 1 37 37 ILE CB C 13 40.630 0.03 . 1 . . . A 37 ILE CB . 17767 1 450 . 1 1 37 37 ILE CG1 C 13 28.800 0.03 . 1 . . . A 37 ILE CG1 . 17767 1 451 . 1 1 37 37 ILE CG2 C 13 13.630 0.03 . 1 . . . A 37 ILE CG2 . 17767 1 452 . 1 1 37 37 ILE CD1 C 13 18.300 0.03 . 1 . . . A 37 ILE CD1 . 17767 1 453 . 1 1 38 38 VAL H H 1 9.540 0.001 . 1 . . . A 38 VAL H . 17767 1 454 . 1 1 38 38 VAL HA H 1 5.120 0.001 . 1 . . . A 38 VAL HA . 17767 1 455 . 1 1 38 38 VAL HB H 1 2.050 0.001 . 1 . . . A 38 VAL HB . 17767 1 456 . 1 1 38 38 VAL HG11 H 1 0.930 0.001 . 2 . . . A 38 VAL HG11 . 17767 1 457 . 1 1 38 38 VAL HG12 H 1 0.930 0.001 . 2 . . . A 38 VAL HG12 . 17767 1 458 . 1 1 38 38 VAL HG13 H 1 0.930 0.001 . 2 . . . A 38 VAL HG13 . 17767 1 459 . 1 1 38 38 VAL HG21 H 1 0.870 0.001 . 2 . . . A 38 VAL HG21 . 17767 1 460 . 1 1 38 38 VAL HG22 H 1 0.870 0.001 . 2 . . . A 38 VAL HG22 . 17767 1 461 . 1 1 38 38 VAL HG23 H 1 0.870 0.001 . 2 . . . A 38 VAL HG23 . 17767 1 462 . 1 1 38 38 VAL C C 13 175.100 0.03 . 1 . . . A 38 VAL C . 17767 1 463 . 1 1 38 38 VAL CA C 13 61.176 0.03 . 1 . . . A 38 VAL CA . 17767 1 464 . 1 1 38 38 VAL CB C 13 34.850 0.03 . 1 . . . A 38 VAL CB . 17767 1 465 . 1 1 38 38 VAL CG1 C 13 21.010 0.03 . 1 . . . A 38 VAL CG1 . 17767 1 466 . 1 1 38 38 VAL CG2 C 13 20.550 0.03 . 1 . . . A 38 VAL CG2 . 17767 1 467 . 1 1 38 38 VAL N N 15 129.000 0.01 . 1 . . . A 38 VAL N . 17767 1 468 . 1 1 39 39 GLU H H 1 9.590 0.001 . 1 . . . A 39 GLU H . 17767 1 469 . 1 1 39 39 GLU HA H 1 5.440 0.001 . 1 . . . A 39 GLU HA . 17767 1 470 . 1 1 39 39 GLU HB2 H 1 2.030 0.001 . 2 . . . A 39 GLU HB2 . 17767 1 471 . 1 1 39 39 GLU HB3 H 1 2.135 0.001 . 2 . . . A 39 GLU HB3 . 17767 1 472 . 1 1 39 39 GLU HG2 H 1 2.220 0.001 . 2 . . . A 39 GLU HG2 . 17767 1 473 . 1 1 39 39 GLU HG3 H 1 2.280 0.001 . 2 . . . A 39 GLU HG3 . 17767 1 474 . 1 1 39 39 GLU C C 13 176.000 0.03 . 1 . . . A 39 GLU C . 17767 1 475 . 1 1 39 39 GLU CA C 13 54.720 0.03 . 1 . . . A 39 GLU CA . 17767 1 476 . 1 1 39 39 GLU CB C 13 32.410 0.03 . 1 . . . A 39 GLU CB . 17767 1 477 . 1 1 39 39 GLU CG C 13 36.520 0.03 . 1 . . . A 39 GLU CG . 17767 1 478 . 1 1 39 39 GLU N N 15 128.350 0.01 . 1 . . . A 39 GLU N . 17767 1 479 . 1 1 40 40 ILE H H 1 9.630 0.001 . 1 . . . A 40 ILE H . 17767 1 480 . 1 1 40 40 ILE HA H 1 5.050 0.001 . 1 . . . A 40 ILE HA . 17767 1 481 . 1 1 40 40 ILE HB H 1 2.450 0.001 . 1 . . . A 40 ILE HB . 17767 1 482 . 1 1 40 40 ILE HG12 H 1 1.210 0.001 . 1 . . . A 40 ILE HG12 . 17767 1 483 . 1 1 40 40 ILE HG13 H 1 1.970 0.001 . 1 . . . A 40 ILE HG13 . 17767 1 484 . 1 1 40 40 ILE HG21 H 1 0.840 0.001 . 1 . . . A 40 ILE HG21 . 17767 1 485 . 1 1 40 40 ILE HG22 H 1 0.840 0.001 . 1 . . . A 40 ILE HG22 . 17767 1 486 . 1 1 40 40 ILE HG23 H 1 0.840 0.001 . 1 . . . A 40 ILE HG23 . 17767 1 487 . 1 1 40 40 ILE HD11 H 1 0.930 0.001 . 1 . . . A 40 ILE HD11 . 17767 1 488 . 1 1 40 40 ILE HD12 H 1 0.930 0.001 . 1 . . . A 40 ILE HD12 . 17767 1 489 . 1 1 40 40 ILE HD13 H 1 0.930 0.001 . 1 . . . A 40 ILE HD13 . 17767 1 490 . 1 1 40 40 ILE C C 13 175.800 0.03 . 1 . . . A 40 ILE C . 17767 1 491 . 1 1 40 40 ILE CA C 13 61.330 0.03 . 1 . . . A 40 ILE CA . 17767 1 492 . 1 1 40 40 ILE CB C 13 40.160 0.03 . 1 . . . A 40 ILE CB . 17767 1 493 . 1 1 40 40 ILE CG1 C 13 28.630 0.03 . 1 . . . A 40 ILE CG1 . 17767 1 494 . 1 1 40 40 ILE CG2 C 13 13.050 0.03 . 1 . . . A 40 ILE CG2 . 17767 1 495 . 1 1 40 40 ILE CD1 C 13 17.090 0.03 . 1 . . . A 40 ILE CD1 . 17767 1 496 . 1 1 40 40 ILE N N 15 126.110 0.01 . 1 . . . A 40 ILE N . 17767 1 497 . 1 1 41 41 GLN H H 1 9.270 0.001 . 1 . . . A 41 GLN H . 17767 1 498 . 1 1 41 41 GLN HA H 1 4.720 0.001 . 1 . . . A 41 GLN HA . 17767 1 499 . 1 1 41 41 GLN HB2 H 1 1.975 0.001 . 2 . . . A 41 GLN HB2 . 17767 1 500 . 1 1 41 41 GLN HB3 H 1 2.050 0.001 . 2 . . . A 41 GLN HB3 . 17767 1 501 . 1 1 41 41 GLN HG2 H 1 2.280 0.001 . 2 . . . A 41 GLN HG2 . 17767 1 502 . 1 1 41 41 GLN HE21 H 1 7.590 0.001 . 2 . . . A 41 GLN HE21 . 17767 1 503 . 1 1 41 41 GLN HE22 H 1 6.800 0.001 . 2 . . . A 41 GLN HE22 . 17767 1 504 . 1 1 41 41 GLN C C 13 173.900 0.03 . 1 . . . A 41 GLN C . 17767 1 505 . 1 1 41 41 GLN CA C 13 54.940 0.03 . 1 . . . A 41 GLN CA . 17767 1 506 . 1 1 41 41 GLN CB C 13 31.820 0.03 . 1 . . . A 41 GLN CB . 17767 1 507 . 1 1 41 41 GLN CG C 13 33.600 0.03 . 1 . . . A 41 GLN CG . 17767 1 508 . 1 1 41 41 GLN N N 15 128.360 0.01 . 1 . . . A 41 GLN N . 17767 1 509 . 1 1 41 41 GLN NE2 N 15 110.800 0.01 . 1 . . . A 41 GLN NE2 . 17767 1 510 . 1 1 42 42 GLN H H 1 8.250 0.001 . 1 . . . A 42 GLN H . 17767 1 511 . 1 1 42 42 GLN HA H 1 4.380 0.001 . 1 . . . A 42 GLN HA . 17767 1 512 . 1 1 42 42 GLN HB2 H 1 1.720 0.001 . 2 . . . A 42 GLN HB2 . 17767 1 513 . 1 1 42 42 GLN HG2 H 1 1.050 0.001 . 2 . . . A 42 GLN HG2 . 17767 1 514 . 1 1 42 42 GLN HG3 H 1 1.790 0.001 . 2 . . . A 42 GLN HG3 . 17767 1 515 . 1 1 42 42 GLN HE21 H 1 7.650 0.001 . 2 . . . A 42 GLN HE21 . 17767 1 516 . 1 1 42 42 GLN HE22 H 1 6.870 0.001 . 2 . . . A 42 GLN HE22 . 17767 1 517 . 1 1 42 42 GLN C C 13 174.700 0.03 . 1 . . . A 42 GLN C . 17767 1 518 . 1 1 42 42 GLN CA C 13 54.150 0.03 . 1 . . . A 42 GLN CA . 17767 1 519 . 1 1 42 42 GLN CB C 13 30.000 0.03 . 1 . . . A 42 GLN CB . 17767 1 520 . 1 1 42 42 GLN CG C 13 33.000 0.03 . 1 . . . A 42 GLN CG . 17767 1 521 . 1 1 42 42 GLN N N 15 126.110 0.01 . 1 . . . A 42 GLN N . 17767 1 522 . 1 1 42 42 GLN NE2 N 15 108.180 0.01 . 1 . . . A 42 GLN NE2 . 17767 1 523 . 1 1 43 43 LYS H H 1 8.820 0.001 . 1 . . . A 43 LYS H . 17767 1 524 . 1 1 43 43 LYS HA H 1 4.460 0.001 . 1 . . . A 43 LYS HA . 17767 1 525 . 1 1 43 43 LYS HB2 H 1 1.670 0.001 . 2 . . . A 43 LYS HB2 . 17767 1 526 . 1 1 43 43 LYS HB3 H 1 1.610 0.001 . 2 . . . A 43 LYS HB3 . 17767 1 527 . 1 1 43 43 LYS HG2 H 1 1.340 0.001 . 2 . . . A 43 LYS HG2 . 17767 1 528 . 1 1 43 43 LYS HD2 H 1 1.330 0.001 . 2 . . . A 43 LYS HD2 . 17767 1 529 . 1 1 43 43 LYS HD3 H 1 1.590 0.001 . 2 . . . A 43 LYS HD3 . 17767 1 530 . 1 1 43 43 LYS HE2 H 1 2.950 0.001 . 2 . . . A 43 LYS HE2 . 17767 1 531 . 1 1 43 43 LYS C C 13 176.030 0.03 . 1 . . . A 43 LYS C . 17767 1 532 . 1 1 43 43 LYS CA C 13 55.306 0.03 . 1 . . . A 43 LYS CA . 17767 1 533 . 1 1 43 43 LYS CB C 13 33.270 0.03 . 1 . . . A 43 LYS CB . 17767 1 534 . 1 1 43 43 LYS CG C 13 24.230 0.03 . 1 . . . A 43 LYS CG . 17767 1 535 . 1 1 43 43 LYS CD C 13 29.140 0.03 . 1 . . . A 43 LYS CD . 17767 1 536 . 1 1 43 43 LYS CE C 13 41.810 0.03 . 1 . . . A 43 LYS CE . 17767 1 537 . 1 1 43 43 LYS N N 15 130.610 0.01 . 1 . . . A 43 LYS N . 17767 1 538 . 1 1 44 44 GLY H H 1 8.940 0.001 . 1 . . . A 44 GLY H . 17767 1 539 . 1 1 44 44 GLY HA2 H 1 4.050 0.001 . 2 . . . A 44 GLY HA2 . 17767 1 540 . 1 1 44 44 GLY HA3 H 1 3.730 0.001 . 2 . . . A 44 GLY HA3 . 17767 1 541 . 1 1 44 44 GLY C C 13 174.300 0.03 . 1 . . . A 44 GLY C . 17767 1 542 . 1 1 44 44 GLY CA C 13 47.480 0.03 . 1 . . . A 44 GLY CA . 17767 1 543 . 1 1 44 44 GLY N N 15 117.110 0.01 . 1 . . . A 44 GLY N . 17767 1 544 . 1 1 45 45 ASP H H 1 8.870 0.001 . 1 . . . A 45 ASP H . 17767 1 545 . 1 1 45 45 ASP HA H 1 4.870 0.001 . 1 . . . A 45 ASP HA . 17767 1 546 . 1 1 45 45 ASP HB2 H 1 2.710 0.001 . 2 . . . A 45 ASP HB2 . 17767 1 547 . 1 1 45 45 ASP HB3 H 1 3.140 0.001 . 2 . . . A 45 ASP HB3 . 17767 1 548 . 1 1 45 45 ASP C C 13 174.700 0.03 . 1 . . . A 45 ASP C . 17767 1 549 . 1 1 45 45 ASP CA C 13 54.719 0.03 . 1 . . . A 45 ASP CA . 17767 1 550 . 1 1 45 45 ASP CB C 13 41.270 0.03 . 1 . . . A 45 ASP CB . 17767 1 551 . 1 1 45 45 ASP N N 15 127.799 0.01 . 1 . . . A 45 ASP N . 17767 1 552 . 1 1 46 46 ASP H H 1 8.060 0.001 . 1 . . . A 46 ASP H . 17767 1 553 . 1 1 46 46 ASP HA H 1 5.230 0.001 . 1 . . . A 46 ASP HA . 17767 1 554 . 1 1 46 46 ASP HB2 H 1 2.740 0.001 . 2 . . . A 46 ASP HB2 . 17767 1 555 . 1 1 46 46 ASP HB3 H 1 2.900 0.001 . 2 . . . A 46 ASP HB3 . 17767 1 556 . 1 1 46 46 ASP C C 13 175.070 0.03 . 1 . . . A 46 ASP C . 17767 1 557 . 1 1 46 46 ASP CA C 13 54.132 0.03 . 1 . . . A 46 ASP CA . 17767 1 558 . 1 1 46 46 ASP CB C 13 41.570 0.03 . 1 . . . A 46 ASP CB . 17767 1 559 . 1 1 46 46 ASP N N 15 120.480 0.01 . 1 . . . A 46 ASP N . 17767 1 560 . 1 1 47 47 PHE H H 1 9.296 0.001 . 1 . . . A 47 PHE H . 17767 1 561 . 1 1 47 47 PHE HA H 1 5.090 0.001 . 1 . . . A 47 PHE HA . 17767 1 562 . 1 1 47 47 PHE HB2 H 1 1.350 0.001 . 2 . . . A 47 PHE HB2 . 17767 1 563 . 1 1 47 47 PHE HB3 H 1 1.730 0.001 . 2 . . . A 47 PHE HB3 . 17767 1 564 . 1 1 47 47 PHE HD2 H 1 6.810 0.001 . 3 . . . A 47 PHE HD2 . 17767 1 565 . 1 1 47 47 PHE HE2 H 1 6.960 0.001 . 3 . . . A 47 PHE HE2 . 17767 1 566 . 1 1 47 47 PHE C C 13 176.400 0.03 . 1 . . . A 47 PHE C . 17767 1 567 . 1 1 47 47 PHE CA C 13 56.420 0.03 . 1 . . . A 47 PHE CA . 17767 1 568 . 1 1 47 47 PHE CB C 13 44.150 0.03 . 1 . . . A 47 PHE CB . 17767 1 569 . 1 1 47 47 PHE CD1 C 13 127.900 0.03 . 3 . . . A 47 PHE CD1 . 17767 1 570 . 1 1 47 47 PHE CD2 C 13 127.900 0.03 . 3 . . . A 47 PHE CD2 . 17767 1 571 . 1 1 47 47 PHE CE1 C 13 127.600 0.03 . 3 . . . A 47 PHE CE1 . 17767 1 572 . 1 1 47 47 PHE CE2 C 13 127.600 0.03 . 3 . . . A 47 PHE CE2 . 17767 1 573 . 1 1 47 47 PHE N N 15 122.730 0.01 . 1 . . . A 47 PHE N . 17767 1 574 . 1 1 48 48 VAL H H 1 8.520 0.001 . 1 . . . A 48 VAL H . 17767 1 575 . 1 1 48 48 VAL HA H 1 4.500 0.001 . 1 . . . A 48 VAL HA . 17767 1 576 . 1 1 48 48 VAL HB H 1 1.870 0.001 . 1 . . . A 48 VAL HB . 17767 1 577 . 1 1 48 48 VAL HG21 H 1 0.850 0.001 . 2 . . . A 48 VAL HG21 . 17767 1 578 . 1 1 48 48 VAL HG22 H 1 0.850 0.001 . 2 . . . A 48 VAL HG22 . 17767 1 579 . 1 1 48 48 VAL HG23 H 1 0.850 0.001 . 2 . . . A 48 VAL HG23 . 17767 1 580 . 1 1 48 48 VAL C C 13 175.700 0.03 . 1 . . . A 48 VAL C . 17767 1 581 . 1 1 48 48 VAL CA C 13 62.930 0.03 . 1 . . . A 48 VAL CA . 17767 1 582 . 1 1 48 48 VAL CB C 13 34.670 0.03 . 1 . . . A 48 VAL CB . 17767 1 583 . 1 1 48 48 VAL CG2 C 13 21.150 0.03 . 1 . . . A 48 VAL CG2 . 17767 1 584 . 1 1 48 48 VAL N N 15 121.690 0.01 . 1 . . . A 48 VAL N . 17767 1 585 . 1 1 49 49 VAL H H 1 9.330 0.001 . 1 . . . A 49 VAL H . 17767 1 586 . 1 1 49 49 VAL HA H 1 5.250 0.001 . 1 . . . A 49 VAL HA . 17767 1 587 . 1 1 49 49 VAL HB H 1 2.060 0.001 . 1 . . . A 49 VAL HB . 17767 1 588 . 1 1 49 49 VAL HG11 H 1 1.020 0.001 . 2 . . . A 49 VAL HG11 . 17767 1 589 . 1 1 49 49 VAL HG12 H 1 1.020 0.001 . 2 . . . A 49 VAL HG12 . 17767 1 590 . 1 1 49 49 VAL HG13 H 1 1.020 0.001 . 2 . . . A 49 VAL HG13 . 17767 1 591 . 1 1 49 49 VAL HG21 H 1 1.080 0.001 . 2 . . . A 49 VAL HG21 . 17767 1 592 . 1 1 49 49 VAL HG22 H 1 1.080 0.001 . 2 . . . A 49 VAL HG22 . 17767 1 593 . 1 1 49 49 VAL HG23 H 1 1.080 0.001 . 2 . . . A 49 VAL HG23 . 17767 1 594 . 1 1 49 49 VAL C C 13 175.700 0.03 . 1 . . . A 49 VAL C . 17767 1 595 . 1 1 49 49 VAL CA C 13 61.180 0.03 . 1 . . . A 49 VAL CA . 17767 1 596 . 1 1 49 49 VAL CB C 13 34.660 0.03 . 1 . . . A 49 VAL CB . 17767 1 597 . 1 1 49 49 VAL CG1 C 13 21.300 0.03 . 1 . . . A 49 VAL CG1 . 17767 1 598 . 1 1 49 49 VAL CG2 C 13 20.700 0.03 . 1 . . . A 49 VAL CG2 . 17767 1 599 . 1 1 49 49 VAL N N 15 127.200 0.01 . 1 . . . A 49 VAL N . 17767 1 600 . 1 1 50 50 THR H H 1 9.730 0.001 . 1 . . . A 50 THR H . 17767 1 601 . 1 1 50 50 THR HA H 1 5.430 0.001 . 1 . . . A 50 THR HA . 17767 1 602 . 1 1 50 50 THR HB H 1 4.100 0.001 . 1 . . . A 50 THR HB . 17767 1 603 . 1 1 50 50 THR HG21 H 1 1.140 0.001 . 1 . . . A 50 THR HG21 . 17767 1 604 . 1 1 50 50 THR HG22 H 1 1.140 0.001 . 1 . . . A 50 THR HG22 . 17767 1 605 . 1 1 50 50 THR HG23 H 1 1.140 0.001 . 1 . . . A 50 THR HG23 . 17767 1 606 . 1 1 50 50 THR C C 13 173.810 0.03 . 1 . . . A 50 THR C . 17767 1 607 . 1 1 50 50 THR CA C 13 61.530 0.03 . 1 . . . A 50 THR CA . 17767 1 608 . 1 1 50 50 THR CB C 13 70.760 0.03 . 1 . . . A 50 THR CB . 17767 1 609 . 1 1 50 50 THR CG2 C 13 21.740 0.03 . 1 . . . A 50 THR CG2 . 17767 1 610 . 1 1 50 50 THR N N 15 128.500 0.01 . 1 . . . A 50 THR N . 17767 1 611 . 1 1 51 51 SER H H 1 9.190 0.001 . 1 . . . A 51 SER H . 17767 1 612 . 1 1 51 51 SER HA H 1 5.430 0.001 . 1 . . . A 51 SER HA . 17767 1 613 . 1 1 51 51 SER HB2 H 1 3.790 0.001 . 2 . . . A 51 SER HB2 . 17767 1 614 . 1 1 51 51 SER HB3 H 1 3.870 0.001 . 2 . . . A 51 SER HB3 . 17767 1 615 . 1 1 51 51 SER C C 13 173.800 0.03 . 1 . . . A 51 SER C . 17767 1 616 . 1 1 51 51 SER CA C 13 57.060 0.03 . 1 . . . A 51 SER CA . 17767 1 617 . 1 1 51 51 SER CB C 13 64.550 0.03 . 1 . . . A 51 SER CB . 17767 1 618 . 1 1 51 51 SER N N 15 122.730 0.01 . 1 . . . A 51 SER N . 17767 1 619 . 1 1 52 52 LYS H H 1 9.490 0.001 . 1 . . . A 52 LYS H . 17767 1 620 . 1 1 52 52 LYS HA H 1 5.310 0.001 . 1 . . . A 52 LYS HA . 17767 1 621 . 1 1 52 52 LYS HB2 H 1 1.800 0.001 . 2 . . . A 52 LYS HB2 . 17767 1 622 . 1 1 52 52 LYS HB3 H 1 1.870 0.001 . 2 . . . A 52 LYS HB3 . 17767 1 623 . 1 1 52 52 LYS HG2 H 1 1.430 0.001 . 2 . . . A 52 LYS HG2 . 17767 1 624 . 1 1 52 52 LYS HD2 H 1 1.630 0.001 . 2 . . . A 52 LYS HD2 . 17767 1 625 . 1 1 52 52 LYS HE2 H 1 2.860 0.001 . 2 . . . A 52 LYS HE2 . 17767 1 626 . 1 1 52 52 LYS C C 13 175.900 0.03 . 1 . . . A 52 LYS C . 17767 1 627 . 1 1 52 52 LYS CA C 13 56.120 0.03 . 1 . . . A 52 LYS CA . 17767 1 628 . 1 1 52 52 LYS CB C 13 36.130 0.03 . 1 . . . A 52 LYS CB . 17767 1 629 . 1 1 52 52 LYS CG C 13 25.300 0.03 . 1 . . . A 52 LYS CG . 17767 1 630 . 1 1 52 52 LYS CD C 13 29.540 0.03 . 1 . . . A 52 LYS CD . 17767 1 631 . 1 1 52 52 LYS CE C 13 41.920 0.03 . 1 . . . A 52 LYS CE . 17767 1 632 . 1 1 52 52 LYS N N 15 125.550 0.01 . 1 . . . A 52 LYS N . 17767 1 633 . 1 1 53 53 THR H H 1 8.760 0.001 . 1 . . . A 53 THR H . 17767 1 634 . 1 1 53 53 THR HA H 1 5.024 0.001 . 1 . . . A 53 THR HA . 17767 1 635 . 1 1 53 53 THR HB H 1 3.950 0.001 . 1 . . . A 53 THR HB . 17767 1 636 . 1 1 53 53 THR HG21 H 1 1.170 0.001 . 1 . . . A 53 THR HG21 . 17767 1 637 . 1 1 53 53 THR HG22 H 1 1.170 0.001 . 1 . . . A 53 THR HG22 . 17767 1 638 . 1 1 53 53 THR HG23 H 1 1.170 0.001 . 1 . . . A 53 THR HG23 . 17767 1 639 . 1 1 53 53 THR C C 13 173.400 0.03 . 1 . . . A 53 THR C . 17767 1 640 . 1 1 53 53 THR CA C 13 59.140 0.03 . 1 . . . A 53 THR CA . 17767 1 641 . 1 1 53 53 THR CB C 13 69.300 0.03 . 1 . . . A 53 THR CB . 17767 1 642 . 1 1 53 53 THR CG2 C 13 22.760 0.03 . 1 . . . A 53 THR CG2 . 17767 1 643 . 1 1 53 53 THR N N 15 115.980 0.01 . 1 . . . A 53 THR N . 17767 1 644 . 1 1 54 54 PRO HA H 1 4.350 0.001 . 1 . . . A 54 PRO HA . 17767 1 645 . 1 1 54 54 PRO HB2 H 1 1.880 0.001 . 2 . . . A 54 PRO HB2 . 17767 1 646 . 1 1 54 54 PRO HB3 H 1 2.500 0.001 . 2 . . . A 54 PRO HB3 . 17767 1 647 . 1 1 54 54 PRO HG2 H 1 2.050 0.001 . 2 . . . A 54 PRO HG2 . 17767 1 648 . 1 1 54 54 PRO HG3 H 1 2.230 0.001 . 2 . . . A 54 PRO HG3 . 17767 1 649 . 1 1 54 54 PRO HD2 H 1 3.790 0.001 . 2 . . . A 54 PRO HD2 . 17767 1 650 . 1 1 54 54 PRO HD3 H 1 4.010 0.001 . 2 . . . A 54 PRO HD3 . 17767 1 651 . 1 1 54 54 PRO C C 13 177.200 0.03 . 1 . . . A 54 PRO C . 17767 1 652 . 1 1 54 54 PRO CA C 13 66.458 0.03 . 1 . . . A 54 PRO CA . 17767 1 653 . 1 1 54 54 PRO CB C 13 32.400 0.03 . 1 . . . A 54 PRO CB . 17767 1 654 . 1 1 54 54 PRO CG C 13 28.890 0.03 . 1 . . . A 54 PRO CG . 17767 1 655 . 1 1 54 54 PRO CD C 13 50.760 0.03 . 1 . . . A 54 PRO CD . 17767 1 656 . 1 1 55 55 ARG H H 1 8.010 0.001 . 1 . . . A 55 ARG H . 17767 1 657 . 1 1 55 55 ARG HA H 1 4.510 0.001 . 1 . . . A 55 ARG HA . 17767 1 658 . 1 1 55 55 ARG HB2 H 1 1.720 0.001 . 2 . . . A 55 ARG HB2 . 17767 1 659 . 1 1 55 55 ARG HB3 H 1 2.000 0.001 . 2 . . . A 55 ARG HB3 . 17767 1 660 . 1 1 55 55 ARG HG2 H 1 1.610 0.001 . 2 . . . A 55 ARG HG2 . 17767 1 661 . 1 1 55 55 ARG HD2 H 1 3.240 0.001 . 2 . . . A 55 ARG HD2 . 17767 1 662 . 1 1 55 55 ARG C C 13 175.800 0.03 . 1 . . . A 55 ARG C . 17767 1 663 . 1 1 55 55 ARG CA C 13 55.893 0.03 . 1 . . . A 55 ARG CA . 17767 1 664 . 1 1 55 55 ARG CB C 13 32.520 0.03 . 1 . . . A 55 ARG CB . 17767 1 665 . 1 1 55 55 ARG CG C 13 27.570 0.03 . 1 . . . A 55 ARG CG . 17767 1 666 . 1 1 55 55 ARG CD C 13 43.000 0.03 . 1 . . . A 55 ARG CD . 17767 1 667 . 1 1 55 55 ARG N N 15 111.480 0.01 . 1 . . . A 55 ARG N . 17767 1 668 . 1 1 56 56 GLN H H 1 7.530 0.001 . 1 . . . A 56 GLN H . 17767 1 669 . 1 1 56 56 GLN HA H 1 4.830 0.001 . 1 . . . A 56 GLN HA . 17767 1 670 . 1 1 56 56 GLN HB2 H 1 1.890 0.001 . 2 . . . A 56 GLN HB2 . 17767 1 671 . 1 1 56 56 GLN HB3 H 1 2.010 0.001 . 2 . . . A 56 GLN HB3 . 17767 1 672 . 1 1 56 56 GLN HG2 H 1 2.160 0.001 . 2 . . . A 56 GLN HG2 . 17767 1 673 . 1 1 56 56 GLN HG3 H 1 2.240 0.001 . 2 . . . A 56 GLN HG3 . 17767 1 674 . 1 1 56 56 GLN HE21 H 1 7.260 0.001 . 2 . . . A 56 GLN HE21 . 17767 1 675 . 1 1 56 56 GLN HE22 H 1 7.130 0.001 . 2 . . . A 56 GLN HE22 . 17767 1 676 . 1 1 56 56 GLN C C 13 174.200 0.03 . 1 . . . A 56 GLN C . 17767 1 677 . 1 1 56 56 GLN CA C 13 55.610 0.03 . 1 . . . A 56 GLN CA . 17767 1 678 . 1 1 56 56 GLN CB C 13 32.880 0.03 . 1 . . . A 56 GLN CB . 17767 1 679 . 1 1 56 56 GLN CG C 13 33.700 0.03 . 1 . . . A 56 GLN CG . 17767 1 680 . 1 1 56 56 GLN N N 15 118.230 0.01 . 1 . . . A 56 GLN N . 17767 1 681 . 1 1 56 56 GLN NE2 N 15 109.800 0.01 . 1 . . . A 56 GLN NE2 . 17767 1 682 . 1 1 57 57 THR H H 1 8.610 0.001 . 1 . . . A 57 THR H . 17767 1 683 . 1 1 57 57 THR HA H 1 5.330 0.001 . 1 . . . A 57 THR HA . 17767 1 684 . 1 1 57 57 THR HB H 1 4.000 0.001 . 1 . . . A 57 THR HB . 17767 1 685 . 1 1 57 57 THR HG21 H 1 1.140 0.001 . 1 . . . A 57 THR HG21 . 17767 1 686 . 1 1 57 57 THR HG22 H 1 1.140 0.001 . 1 . . . A 57 THR HG22 . 17767 1 687 . 1 1 57 57 THR HG23 H 1 1.140 0.001 . 1 . . . A 57 THR HG23 . 17767 1 688 . 1 1 57 57 THR C C 13 174.000 0.03 . 1 . . . A 57 THR C . 17767 1 689 . 1 1 57 57 THR CA C 13 61.760 0.03 . 1 . . . A 57 THR CA . 17767 1 690 . 1 1 57 57 THR CB C 13 71.500 0.03 . 1 . . . A 57 THR CB . 17767 1 691 . 1 1 57 57 THR CG2 C 13 21.740 0.03 . 1 . . . A 57 THR CG2 . 17767 1 692 . 1 1 57 57 THR N N 15 120.480 0.01 . 1 . . . A 57 THR N . 17767 1 693 . 1 1 58 58 VAL H H 1 8.830 0.001 . 1 . . . A 58 VAL H . 17767 1 694 . 1 1 58 58 VAL HA H 1 4.540 0.001 . 1 . . . A 58 VAL HA . 17767 1 695 . 1 1 58 58 VAL HB H 1 1.960 0.001 . 1 . . . A 58 VAL HB . 17767 1 696 . 1 1 58 58 VAL HG11 H 1 0.920 0.001 . 2 . . . A 58 VAL HG11 . 17767 1 697 . 1 1 58 58 VAL HG12 H 1 0.920 0.001 . 2 . . . A 58 VAL HG12 . 17767 1 698 . 1 1 58 58 VAL HG13 H 1 0.920 0.001 . 2 . . . A 58 VAL HG13 . 17767 1 699 . 1 1 58 58 VAL HG21 H 1 0.820 0.001 . 2 . . . A 58 VAL HG21 . 17767 1 700 . 1 1 58 58 VAL HG22 H 1 0.820 0.001 . 2 . . . A 58 VAL HG22 . 17767 1 701 . 1 1 58 58 VAL HG23 H 1 0.820 0.001 . 2 . . . A 58 VAL HG23 . 17767 1 702 . 1 1 58 58 VAL C C 13 174.400 0.03 . 1 . . . A 58 VAL C . 17767 1 703 . 1 1 58 58 VAL CA C 13 61.170 0.03 . 1 . . . A 58 VAL CA . 17767 1 704 . 1 1 58 58 VAL CB C 13 35.560 0.03 . 1 . . . A 58 VAL CB . 17767 1 705 . 1 1 58 58 VAL CG1 C 13 21.290 0.03 . 1 . . . A 58 VAL CG1 . 17767 1 706 . 1 1 58 58 VAL CG2 C 13 21.290 0.03 . 1 . . . A 58 VAL CG2 . 17767 1 707 . 1 1 58 58 VAL N N 15 125.200 0.01 . 1 . . . A 58 VAL N . 17767 1 708 . 1 1 59 59 THR H H 1 8.870 0.001 . 1 . . . A 59 THR H . 17767 1 709 . 1 1 59 59 THR HA H 1 5.260 0.001 . 1 . . . A 59 THR HA . 17767 1 710 . 1 1 59 59 THR HB H 1 3.820 0.001 . 1 . . . A 59 THR HB . 17767 1 711 . 1 1 59 59 THR HG21 H 1 1.120 0.001 . 1 . . . A 59 THR HG21 . 17767 1 712 . 1 1 59 59 THR HG22 H 1 1.120 0.001 . 1 . . . A 59 THR HG22 . 17767 1 713 . 1 1 59 59 THR HG23 H 1 1.120 0.001 . 1 . . . A 59 THR HG23 . 17767 1 714 . 1 1 59 59 THR C C 13 173.400 0.03 . 1 . . . A 59 THR C . 17767 1 715 . 1 1 59 59 THR CA C 13 61.980 0.03 . 1 . . . A 59 THR CA . 17767 1 716 . 1 1 59 59 THR CB C 13 71.150 0.03 . 1 . . . A 59 THR CB . 17767 1 717 . 1 1 59 59 THR CG2 C 13 21.700 0.03 . 1 . . . A 59 THR CG2 . 17767 1 718 . 1 1 59 59 THR N N 15 125.500 0.01 . 1 . . . A 59 THR N . 17767 1 719 . 1 1 60 60 ASN H H 1 9.180 0.001 . 1 . . . A 60 ASN H . 17767 1 720 . 1 1 60 60 ASN HA H 1 5.270 0.001 . 1 . . . A 60 ASN HA . 17767 1 721 . 1 1 60 60 ASN HB2 H 1 2.520 0.001 . 2 . . . A 60 ASN HB2 . 17767 1 722 . 1 1 60 60 ASN HB3 H 1 2.690 0.001 . 2 . . . A 60 ASN HB3 . 17767 1 723 . 1 1 60 60 ASN C C 13 173.300 0.03 . 1 . . . A 60 ASN C . 17767 1 724 . 1 1 60 60 ASN CA C 13 53.000 0.03 . 1 . . . A 60 ASN CA . 17767 1 725 . 1 1 60 60 ASN CB C 13 44.700 0.03 . 1 . . . A 60 ASN CB . 17767 1 726 . 1 1 60 60 ASN N N 15 124.700 0.01 . 1 . . . A 60 ASN N . 17767 1 727 . 1 1 61 61 SER H H 1 8.840 0.001 . 1 . . . A 61 SER H . 17767 1 728 . 1 1 61 61 SER HA H 1 5.430 0.001 . 1 . . . A 61 SER HA . 17767 1 729 . 1 1 61 61 SER HB2 H 1 3.920 0.001 . 2 . . . A 61 SER HB2 . 17767 1 730 . 1 1 61 61 SER C C 13 173.300 0.03 . 1 . . . A 61 SER C . 17767 1 731 . 1 1 61 61 SER CA C 13 57.060 0.03 . 1 . . . A 61 SER CA . 17767 1 732 . 1 1 61 61 SER CB C 13 65.590 0.03 . 1 . . . A 61 SER CB . 17767 1 733 . 1 1 61 61 SER N N 15 115.980 0.01 . 1 . . . A 61 SER N . 17767 1 734 . 1 1 62 62 PHE H H 1 8.235 0.001 . 1 . . . A 62 PHE H . 17767 1 735 . 1 1 62 62 PHE HA H 1 5.020 0.001 . 1 . . . A 62 PHE HA . 17767 1 736 . 1 1 62 62 PHE HB2 H 1 3.070 0.001 . 2 . . . A 62 PHE HB2 . 17767 1 737 . 1 1 62 62 PHE HB3 H 1 3.380 0.001 . 2 . . . A 62 PHE HB3 . 17767 1 738 . 1 1 62 62 PHE HD1 H 1 6.550 0.001 . 3 . . . A 62 PHE HD1 . 17767 1 739 . 1 1 62 62 PHE HE1 H 1 6.260 0.001 . 3 . . . A 62 PHE HE1 . 17767 1 740 . 1 1 62 62 PHE HZ H 1 6.460 0.001 . 1 . . . A 62 PHE HZ . 17767 1 741 . 1 1 62 62 PHE C C 13 173.100 0.03 . 1 . . . A 62 PHE C . 17767 1 742 . 1 1 62 62 PHE CA C 13 56.590 0.03 . 1 . . . A 62 PHE CA . 17767 1 743 . 1 1 62 62 PHE CB C 13 40.030 0.03 . 1 . . . A 62 PHE CB . 17767 1 744 . 1 1 62 62 PHE CD1 C 13 128.800 0.03 . 3 . . . A 62 PHE CD1 . 17767 1 745 . 1 1 62 62 PHE CD2 C 13 128.800 0.03 . 3 . . . A 62 PHE CD2 . 17767 1 746 . 1 1 62 62 PHE CE1 C 13 125.000 0.03 . 3 . . . A 62 PHE CE1 . 17767 1 747 . 1 1 62 62 PHE CE2 C 13 125.000 0.03 . 3 . . . A 62 PHE CE2 . 17767 1 748 . 1 1 62 62 PHE CZ C 13 127.600 0.03 . 1 . . . A 62 PHE CZ . 17767 1 749 . 1 1 62 62 PHE N N 15 117.670 0.01 . 1 . . . A 62 PHE N . 17767 1 750 . 1 1 63 63 THR H H 1 9.650 0.001 . 1 . . . A 63 THR H . 17767 1 751 . 1 1 63 63 THR HA H 1 5.500 0.001 . 1 . . . A 63 THR HA . 17767 1 752 . 1 1 63 63 THR HB H 1 3.800 0.001 . 1 . . . A 63 THR HB . 17767 1 753 . 1 1 63 63 THR HG21 H 1 1.470 0.001 . 1 . . . A 63 THR HG21 . 17767 1 754 . 1 1 63 63 THR HG22 H 1 1.470 0.001 . 1 . . . A 63 THR HG22 . 17767 1 755 . 1 1 63 63 THR HG23 H 1 1.470 0.001 . 1 . . . A 63 THR HG23 . 17767 1 756 . 1 1 63 63 THR C C 13 175.600 0.03 . 1 . . . A 63 THR C . 17767 1 757 . 1 1 63 63 THR CA C 13 61.170 0.03 . 1 . . . A 63 THR CA . 17767 1 758 . 1 1 63 63 THR CB C 13 72.320 0.03 . 1 . . . A 63 THR CB . 17767 1 759 . 1 1 63 63 THR CG2 C 13 21.850 0.03 . 1 . . . A 63 THR CG2 . 17767 1 760 . 1 1 63 63 THR N N 15 119.920 0.01 . 1 . . . A 63 THR N . 17767 1 761 . 1 1 64 64 LEU H H 1 9.280 0.001 . 1 . . . A 64 LEU H . 17767 1 762 . 1 1 64 64 LEU HA H 1 4.430 0.001 . 1 . . . A 64 LEU HA . 17767 1 763 . 1 1 64 64 LEU HB2 H 1 1.680 0.001 . 2 . . . A 64 LEU HB2 . 17767 1 764 . 1 1 64 64 LEU HB3 H 1 1.950 0.001 . 2 . . . A 64 LEU HB3 . 17767 1 765 . 1 1 64 64 LEU HG H 1 2.340 0.001 . 1 . . . A 64 LEU HG . 17767 1 766 . 1 1 64 64 LEU HD11 H 1 0.660 0.001 . 2 . . . A 64 LEU HD11 . 17767 1 767 . 1 1 64 64 LEU HD12 H 1 0.660 0.001 . 2 . . . A 64 LEU HD12 . 17767 1 768 . 1 1 64 64 LEU HD13 H 1 0.660 0.001 . 2 . . . A 64 LEU HD13 . 17767 1 769 . 1 1 64 64 LEU HD21 H 1 1.250 0.001 . 2 . . . A 64 LEU HD21 . 17767 1 770 . 1 1 64 64 LEU HD22 H 1 1.250 0.001 . 2 . . . A 64 LEU HD22 . 17767 1 771 . 1 1 64 64 LEU HD23 H 1 1.250 0.001 . 2 . . . A 64 LEU HD23 . 17767 1 772 . 1 1 64 64 LEU C C 13 178.000 0.03 . 1 . . . A 64 LEU C . 17767 1 773 . 1 1 64 64 LEU CA C 13 56.100 0.03 . 1 . . . A 64 LEU CA . 17767 1 774 . 1 1 64 64 LEU CB C 13 41.330 0.03 . 1 . . . A 64 LEU CB . 17767 1 775 . 1 1 64 64 LEU CG C 13 26.600 0.03 . 1 . . . A 64 LEU CG . 17767 1 776 . 1 1 64 64 LEU CD1 C 13 22.810 0.03 . 1 . . . A 64 LEU CD1 . 17767 1 777 . 1 1 64 64 LEU CD2 C 13 27.100 0.03 . 1 . . . A 64 LEU CD2 . 17767 1 778 . 1 1 64 64 LEU N N 15 126.300 0.01 . 1 . . . A 64 LEU N . 17767 1 779 . 1 1 65 65 GLY H H 1 9.110 0.001 . 1 . . . A 65 GLY H . 17767 1 780 . 1 1 65 65 GLY HA2 H 1 4.270 0.001 . 2 . . . A 65 GLY HA2 . 17767 1 781 . 1 1 65 65 GLY HA3 H 1 3.320 0.001 . 2 . . . A 65 GLY HA3 . 17767 1 782 . 1 1 65 65 GLY C C 13 173.800 0.03 . 1 . . . A 65 GLY C . 17767 1 783 . 1 1 65 65 GLY CA C 13 45.780 0.03 . 1 . . . A 65 GLY CA . 17767 1 784 . 1 1 65 65 GLY N N 15 107.520 0.01 . 1 . . . A 65 GLY N . 17767 1 785 . 1 1 66 66 LYS H H 1 7.910 0.001 . 1 . . . A 66 LYS H . 17767 1 786 . 1 1 66 66 LYS HA H 1 4.780 0.001 . 1 . . . A 66 LYS HA . 17767 1 787 . 1 1 66 66 LYS HB2 H 1 1.820 0.001 . 2 . . . A 66 LYS HB2 . 17767 1 788 . 1 1 66 66 LYS HB3 H 1 1.950 0.001 . 2 . . . A 66 LYS HB3 . 17767 1 789 . 1 1 66 66 LYS HG2 H 1 1.470 0.001 . 2 . . . A 66 LYS HG2 . 17767 1 790 . 1 1 66 66 LYS HG3 H 1 1.400 0.001 . 2 . . . A 66 LYS HG3 . 17767 1 791 . 1 1 66 66 LYS HD2 H 1 1.750 0.001 . 2 . . . A 66 LYS HD2 . 17767 1 792 . 1 1 66 66 LYS HE2 H 1 3.090 0.001 . 2 . . . A 66 LYS HE2 . 17767 1 793 . 1 1 66 66 LYS C C 13 175.600 0.03 . 1 . . . A 66 LYS C . 17767 1 794 . 1 1 66 66 LYS CA C 13 54.100 0.03 . 1 . . . A 66 LYS CA . 17767 1 795 . 1 1 66 66 LYS CB C 13 34.620 0.03 . 1 . . . A 66 LYS CB . 17767 1 796 . 1 1 66 66 LYS CG C 13 24.800 0.03 . 1 . . . A 66 LYS CG . 17767 1 797 . 1 1 66 66 LYS CD C 13 29.080 0.03 . 1 . . . A 66 LYS CD . 17767 1 798 . 1 1 66 66 LYS CE C 13 42.070 0.03 . 1 . . . A 66 LYS CE . 17767 1 799 . 1 1 66 66 LYS N N 15 121.600 0.01 . 1 . . . A 66 LYS N . 17767 1 800 . 1 1 67 67 GLU H H 1 8.940 0.001 . 1 . . . A 67 GLU H . 17767 1 801 . 1 1 67 67 GLU HA H 1 4.070 0.001 . 1 . . . A 67 GLU HA . 17767 1 802 . 1 1 67 67 GLU HB2 H 1 1.940 0.001 . 2 . . . A 67 GLU HB2 . 17767 1 803 . 1 1 67 67 GLU HG2 H 1 1.950 0.001 . 2 . . . A 67 GLU HG2 . 17767 1 804 . 1 1 67 67 GLU HG3 H 1 2.040 0.001 . 2 . . . A 67 GLU HG3 . 17767 1 805 . 1 1 67 67 GLU C C 13 175.030 0.03 . 1 . . . A 67 GLU C . 17767 1 806 . 1 1 67 67 GLU CA C 13 59.220 0.03 . 1 . . . A 67 GLU CA . 17767 1 807 . 1 1 67 67 GLU CB C 13 30.400 0.03 . 1 . . . A 67 GLU CB . 17767 1 808 . 1 1 67 67 GLU CG C 13 37.700 0.03 . 1 . . . A 67 GLU CG . 17767 1 809 . 1 1 67 67 GLU N N 15 129.400 0.01 . 1 . . . A 67 GLU N . 17767 1 810 . 1 1 68 68 ALA H H 1 8.660 0.001 . 1 . . . A 68 ALA H . 17767 1 811 . 1 1 68 68 ALA HA H 1 4.900 0.001 . 1 . . . A 68 ALA HA . 17767 1 812 . 1 1 68 68 ALA HB1 H 1 1.670 0.001 . 1 . . . A 68 ALA HB1 . 17767 1 813 . 1 1 68 68 ALA HB2 H 1 1.670 0.001 . 1 . . . A 68 ALA HB2 . 17767 1 814 . 1 1 68 68 ALA HB3 H 1 1.670 0.001 . 1 . . . A 68 ALA HB3 . 17767 1 815 . 1 1 68 68 ALA C C 13 176.000 0.03 . 1 . . . A 68 ALA C . 17767 1 816 . 1 1 68 68 ALA CA C 13 51.000 0.03 . 1 . . . A 68 ALA CA . 17767 1 817 . 1 1 68 68 ALA CB C 13 22.440 0.03 . 1 . . . A 68 ALA CB . 17767 1 818 . 1 1 68 68 ALA N N 15 130.940 0.01 . 1 . . . A 68 ALA N . 17767 1 819 . 1 1 69 69 ASP H H 1 8.330 0.001 . 1 . . . A 69 ASP H . 17767 1 820 . 1 1 69 69 ASP HA H 1 5.000 0.001 . 1 . . . A 69 ASP HA . 17767 1 821 . 1 1 69 69 ASP HB2 H 1 2.630 0.001 . 2 . . . A 69 ASP HB2 . 17767 1 822 . 1 1 69 69 ASP HB3 H 1 2.720 0.001 . 2 . . . A 69 ASP HB3 . 17767 1 823 . 1 1 69 69 ASP C C 13 174.400 0.03 . 1 . . . A 69 ASP C . 17767 1 824 . 1 1 69 69 ASP CA C 13 54.670 0.03 . 1 . . . A 69 ASP CA . 17767 1 825 . 1 1 69 69 ASP CB C 13 41.930 0.03 . 1 . . . A 69 ASP CB . 17767 1 826 . 1 1 69 69 ASP N N 15 120.500 0.01 . 1 . . . A 69 ASP N . 17767 1 827 . 1 1 70 70 ILE H H 1 8.850 0.001 . 1 . . . A 70 ILE H . 17767 1 828 . 1 1 70 70 ILE HA H 1 4.510 0.001 . 1 . . . A 70 ILE HA . 17767 1 829 . 1 1 70 70 ILE HB H 1 1.580 0.001 . 1 . . . A 70 ILE HB . 17767 1 830 . 1 1 70 70 ILE HG12 H 1 0.990 0.001 . 1 . . . A 70 ILE HG12 . 17767 1 831 . 1 1 70 70 ILE HG13 H 1 1.370 0.001 . 1 . . . A 70 ILE HG13 . 17767 1 832 . 1 1 70 70 ILE HG21 H 1 0.570 0.001 . 1 . . . A 70 ILE HG21 . 17767 1 833 . 1 1 70 70 ILE HG22 H 1 0.570 0.001 . 1 . . . A 70 ILE HG22 . 17767 1 834 . 1 1 70 70 ILE HG23 H 1 0.570 0.001 . 1 . . . A 70 ILE HG23 . 17767 1 835 . 1 1 70 70 ILE HD11 H 1 0.600 0.001 . 1 . . . A 70 ILE HD11 . 17767 1 836 . 1 1 70 70 ILE HD12 H 1 0.600 0.001 . 1 . . . A 70 ILE HD12 . 17767 1 837 . 1 1 70 70 ILE HD13 H 1 0.600 0.001 . 1 . . . A 70 ILE HD13 . 17767 1 838 . 1 1 70 70 ILE C C 13 175.300 0.03 . 1 . . . A 70 ILE C . 17767 1 839 . 1 1 70 70 ILE CA C 13 57.690 0.03 . 1 . . . A 70 ILE CA . 17767 1 840 . 1 1 70 70 ILE CB C 13 40.040 0.03 . 1 . . . A 70 ILE CB . 17767 1 841 . 1 1 70 70 ILE CG1 C 13 27.130 0.03 . 1 . . . A 70 ILE CG1 . 17767 1 842 . 1 1 70 70 ILE CG2 C 13 11.870 0.03 . 1 . . . A 70 ILE CG2 . 17767 1 843 . 1 1 70 70 ILE CD1 C 13 18.770 0.03 . 1 . . . A 70 ILE CD1 . 17767 1 844 . 1 1 70 70 ILE N N 15 125.540 0.01 . 1 . . . A 70 ILE N . 17767 1 845 . 1 1 71 71 THR H H 1 9.460 0.001 . 1 . . . A 71 THR H . 17767 1 846 . 1 1 71 71 THR HA H 1 5.240 0.001 . 1 . . . A 71 THR HA . 17767 1 847 . 1 1 71 71 THR HB H 1 3.960 0.001 . 1 . . . A 71 THR HB . 17767 1 848 . 1 1 71 71 THR HG21 H 1 1.300 0.001 . 1 . . . A 71 THR HG21 . 17767 1 849 . 1 1 71 71 THR HG22 H 1 1.300 0.001 . 1 . . . A 71 THR HG22 . 17767 1 850 . 1 1 71 71 THR HG23 H 1 1.300 0.001 . 1 . . . A 71 THR HG23 . 17767 1 851 . 1 1 71 71 THR C C 13 174.600 0.03 . 1 . . . A 71 THR C . 17767 1 852 . 1 1 71 71 THR CA C 13 61.610 0.03 . 1 . . . A 71 THR CA . 17767 1 853 . 1 1 71 71 THR CB C 13 70.370 0.03 . 1 . . . A 71 THR CB . 17767 1 854 . 1 1 71 71 THR CG2 C 13 21.300 0.03 . 1 . . . A 71 THR CG2 . 17767 1 855 . 1 1 71 71 THR N N 15 123.860 0.01 . 1 . . . A 71 THR N . 17767 1 856 . 1 1 72 72 THR H H 1 8.700 0.001 . 1 . . . A 72 THR H . 17767 1 857 . 1 1 72 72 THR HA H 1 4.550 0.001 . 1 . . . A 72 THR HA . 17767 1 858 . 1 1 72 72 THR HB H 1 4.670 0.001 . 1 . . . A 72 THR HB . 17767 1 859 . 1 1 72 72 THR HG21 H 1 0.990 0.001 . 1 . . . A 72 THR HG21 . 17767 1 860 . 1 1 72 72 THR HG22 H 1 0.990 0.001 . 1 . . . A 72 THR HG22 . 17767 1 861 . 1 1 72 72 THR HG23 H 1 0.990 0.001 . 1 . . . A 72 THR HG23 . 17767 1 862 . 1 1 72 72 THR C C 13 177.300 0.03 . 1 . . . A 72 THR C . 17767 1 863 . 1 1 72 72 THR CA C 13 60.550 0.03 . 1 . . . A 72 THR CA . 17767 1 864 . 1 1 72 72 THR CB C 13 70.710 0.03 . 1 . . . A 72 THR CB . 17767 1 865 . 1 1 72 72 THR CG2 C 13 22.700 0.03 . 1 . . . A 72 THR CG2 . 17767 1 866 . 1 1 72 72 THR N N 15 115.980 0.01 . 1 . . . A 72 THR N . 17767 1 867 . 1 1 73 73 MET H H 1 10.360 0.001 . 1 . . . A 73 MET H . 17767 1 868 . 1 1 73 73 MET HA H 1 4.110 0.001 . 1 . . . A 73 MET HA . 17767 1 869 . 1 1 73 73 MET HB2 H 1 2.480 0.001 . 2 . . . A 73 MET HB2 . 17767 1 870 . 1 1 73 73 MET HB3 H 1 2.800 0.001 . 2 . . . A 73 MET HB3 . 17767 1 871 . 1 1 73 73 MET HG2 H 1 2.580 0.001 . 2 . . . A 73 MET HG2 . 17767 1 872 . 1 1 73 73 MET HG3 H 1 2.750 0.001 . 2 . . . A 73 MET HG3 . 17767 1 873 . 1 1 73 73 MET HE1 H 1 2.060 0.001 . 1 . . . A 73 MET HE1 . 17767 1 874 . 1 1 73 73 MET HE2 H 1 2.060 0.001 . 1 . . . A 73 MET HE2 . 17767 1 875 . 1 1 73 73 MET HE3 H 1 2.060 0.001 . 1 . . . A 73 MET HE3 . 17767 1 876 . 1 1 73 73 MET C C 13 176.200 0.03 . 1 . . . A 73 MET C . 17767 1 877 . 1 1 73 73 MET CA C 13 58.900 0.03 . 1 . . . A 73 MET CA . 17767 1 878 . 1 1 73 73 MET CB C 13 34.760 0.03 . 1 . . . A 73 MET CB . 17767 1 879 . 1 1 73 73 MET CG C 13 34.200 0.03 . 1 . . . A 73 MET CG . 17767 1 880 . 1 1 73 73 MET CE C 13 18.330 0.03 . 1 . . . A 73 MET CE . 17767 1 881 . 1 1 73 73 MET N N 15 119.830 0.01 . 1 . . . A 73 MET N . 17767 1 882 . 1 1 74 74 ASP H H 1 8.680 0.001 . 1 . . . A 74 ASP H . 17767 1 883 . 1 1 74 74 ASP HA H 1 4.800 0.001 . 1 . . . A 74 ASP HA . 17767 1 884 . 1 1 74 74 ASP HB2 H 1 2.330 0.001 . 2 . . . A 74 ASP HB2 . 17767 1 885 . 1 1 74 74 ASP HB3 H 1 2.920 0.001 . 2 . . . A 74 ASP HB3 . 17767 1 886 . 1 1 74 74 ASP C C 13 175.600 0.03 . 1 . . . A 74 ASP C . 17767 1 887 . 1 1 74 74 ASP CA C 13 52.630 0.03 . 1 . . . A 74 ASP CA . 17767 1 888 . 1 1 74 74 ASP CB C 13 38.870 0.03 . 1 . . . A 74 ASP CB . 17767 1 889 . 1 1 74 74 ASP N N 15 112.220 0.01 . 1 . . . A 74 ASP N . 17767 1 890 . 1 1 75 75 GLY H H 1 7.600 0.001 . 1 . . . A 75 GLY H . 17767 1 891 . 1 1 75 75 GLY HA2 H 1 4.050 0.001 . 2 . . . A 75 GLY HA2 . 17767 1 892 . 1 1 75 75 GLY HA3 H 1 3.700 0.001 . 2 . . . A 75 GLY HA3 . 17767 1 893 . 1 1 75 75 GLY C C 13 175.000 0.03 . 1 . . . A 75 GLY C . 17767 1 894 . 1 1 75 75 GLY CA C 13 46.400 0.03 . 1 . . . A 75 GLY CA . 17767 1 895 . 1 1 75 75 GLY N N 15 108.040 0.01 . 1 . . . A 75 GLY N . 17767 1 896 . 1 1 76 76 LYS H H 1 8.260 0.001 . 1 . . . A 76 LYS H . 17767 1 897 . 1 1 76 76 LYS HA H 1 4.440 0.001 . 1 . . . A 76 LYS HA . 17767 1 898 . 1 1 76 76 LYS HB2 H 1 1.660 0.001 . 2 . . . A 76 LYS HB2 . 17767 1 899 . 1 1 76 76 LYS HB3 H 1 1.800 0.001 . 2 . . . A 76 LYS HB3 . 17767 1 900 . 1 1 76 76 LYS HG2 H 1 1.350 0.001 . 2 . . . A 76 LYS HG2 . 17767 1 901 . 1 1 76 76 LYS HD2 H 1 1.620 0.001 . 2 . . . A 76 LYS HD2 . 17767 1 902 . 1 1 76 76 LYS HE2 H 1 2.930 0.001 . 2 . . . A 76 LYS HE2 . 17767 1 903 . 1 1 76 76 LYS C C 13 175.400 0.03 . 1 . . . A 76 LYS C . 17767 1 904 . 1 1 76 76 LYS CA C 13 55.240 0.03 . 1 . . . A 76 LYS CA . 17767 1 905 . 1 1 76 76 LYS CB C 13 33.500 0.03 . 1 . . . A 76 LYS CB . 17767 1 906 . 1 1 76 76 LYS CG C 13 24.520 0.03 . 1 . . . A 76 LYS CG . 17767 1 907 . 1 1 76 76 LYS CD C 13 29.150 0.03 . 1 . . . A 76 LYS CD . 17767 1 908 . 1 1 76 76 LYS CE C 13 42.060 0.03 . 1 . . . A 76 LYS CE . 17767 1 909 . 1 1 76 76 LYS N N 15 120.500 0.01 . 1 . . . A 76 LYS N . 17767 1 910 . 1 1 77 77 LYS H H 1 8.130 0.001 . 1 . . . A 77 LYS H . 17767 1 911 . 1 1 77 77 LYS HA H 1 5.370 0.001 . 1 . . . A 77 LYS HA . 17767 1 912 . 1 1 77 77 LYS HB2 H 1 1.870 0.001 . 2 . . . A 77 LYS HB2 . 17767 1 913 . 1 1 77 77 LYS HB3 H 1 1.760 0.001 . 2 . . . A 77 LYS HB3 . 17767 1 914 . 1 1 77 77 LYS HG2 H 1 1.500 0.001 . 2 . . . A 77 LYS HG2 . 17767 1 915 . 1 1 77 77 LYS HG3 H 1 1.460 0.001 . 2 . . . A 77 LYS HG3 . 17767 1 916 . 1 1 77 77 LYS HD2 H 1 1.740 0.001 . 2 . . . A 77 LYS HD2 . 17767 1 917 . 1 1 77 77 LYS HD3 H 1 1.810 0.001 . 2 . . . A 77 LYS HD3 . 17767 1 918 . 1 1 77 77 LYS HE2 H 1 2.980 0.001 . 2 . . . A 77 LYS HE2 . 17767 1 919 . 1 1 77 77 LYS C C 13 176.100 0.03 . 1 . . . A 77 LYS C . 17767 1 920 . 1 1 77 77 LYS CA C 13 54.360 0.03 . 1 . . . A 77 LYS CA . 17767 1 921 . 1 1 77 77 LYS CB C 13 32.840 0.03 . 1 . . . A 77 LYS CB . 17767 1 922 . 1 1 77 77 LYS CG C 13 24.100 0.03 . 1 . . . A 77 LYS CG . 17767 1 923 . 1 1 77 77 LYS CD C 13 33.780 0.03 . 1 . . . A 77 LYS CD . 17767 1 924 . 1 1 77 77 LYS CE C 13 41.650 0.03 . 1 . . . A 77 LYS CE . 17767 1 925 . 1 1 77 77 LYS N N 15 119.300 0.01 . 1 . . . A 77 LYS N . 17767 1 926 . 1 1 78 78 LEU H H 1 9.028 0.001 . 1 . . . A 78 LEU H . 17767 1 927 . 1 1 78 78 LEU HA H 1 4.910 0.001 . 1 . . . A 78 LEU HA . 17767 1 928 . 1 1 78 78 LEU HB2 H 1 1.340 0.001 . 2 . . . A 78 LEU HB2 . 17767 1 929 . 1 1 78 78 LEU HB3 H 1 1.710 0.001 . 2 . . . A 78 LEU HB3 . 17767 1 930 . 1 1 78 78 LEU HG H 1 1.330 0.001 . 1 . . . A 78 LEU HG . 17767 1 931 . 1 1 78 78 LEU HD11 H 1 0.840 0.001 . 2 . . . A 78 LEU HD11 . 17767 1 932 . 1 1 78 78 LEU HD12 H 1 0.840 0.001 . 2 . . . A 78 LEU HD12 . 17767 1 933 . 1 1 78 78 LEU HD13 H 1 0.840 0.001 . 2 . . . A 78 LEU HD13 . 17767 1 934 . 1 1 78 78 LEU HD21 H 1 0.530 0.001 . 2 . . . A 78 LEU HD21 . 17767 1 935 . 1 1 78 78 LEU HD22 H 1 0.530 0.001 . 2 . . . A 78 LEU HD22 . 17767 1 936 . 1 1 78 78 LEU HD23 H 1 0.530 0.001 . 2 . . . A 78 LEU HD23 . 17767 1 937 . 1 1 78 78 LEU C C 13 175.600 0.03 . 1 . . . A 78 LEU C . 17767 1 938 . 1 1 78 78 LEU CA C 13 53.170 0.03 . 1 . . . A 78 LEU CA . 17767 1 939 . 1 1 78 78 LEU CB C 13 45.780 0.03 . 1 . . . A 78 LEU CB . 17767 1 940 . 1 1 78 78 LEU CG C 13 26.900 0.03 . 1 . . . A 78 LEU CG . 17767 1 941 . 1 1 78 78 LEU CD1 C 13 23.840 0.03 . 1 . . . A 78 LEU CD1 . 17767 1 942 . 1 1 78 78 LEU CD2 C 13 27.130 0.03 . 1 . . . A 78 LEU CD2 . 17767 1 943 . 1 1 78 78 LEU N N 15 123.860 0.01 . 1 . . . A 78 LEU N . 17767 1 944 . 1 1 79 79 LYS H H 1 8.240 0.001 . 1 . . . A 79 LYS H . 17767 1 945 . 1 1 79 79 LYS HA H 1 5.615 0.001 . 1 . . . A 79 LYS HA . 17767 1 946 . 1 1 79 79 LYS HB2 H 1 1.660 0.001 . 2 . . . A 79 LYS HB2 . 17767 1 947 . 1 1 79 79 LYS HG2 H 1 1.390 0.001 . 2 . . . A 79 LYS HG2 . 17767 1 948 . 1 1 79 79 LYS HG3 H 1 1.520 0.001 . 2 . . . A 79 LYS HG3 . 17767 1 949 . 1 1 79 79 LYS HD2 H 1 1.500 0.001 . 2 . . . A 79 LYS HD2 . 17767 1 950 . 1 1 79 79 LYS HE2 H 1 2.910 0.001 . 2 . . . A 79 LYS HE2 . 17767 1 951 . 1 1 79 79 LYS HE3 H 1 2.960 0.001 . 2 . . . A 79 LYS HE3 . 17767 1 952 . 1 1 79 79 LYS C C 13 176.600 0.03 . 1 . . . A 79 LYS C . 17767 1 953 . 1 1 79 79 LYS CA C 13 55.000 0.03 . 1 . . . A 79 LYS CA . 17767 1 954 . 1 1 79 79 LYS CB C 13 36.850 0.03 . 1 . . . A 79 LYS CB . 17767 1 955 . 1 1 79 79 LYS CG C 13 24.960 0.03 . 1 . . . A 79 LYS CG . 17767 1 956 . 1 1 79 79 LYS CD C 13 29.480 0.03 . 1 . . . A 79 LYS CD . 17767 1 957 . 1 1 79 79 LYS CE C 13 42.220 0.03 . 1 . . . A 79 LYS CE . 17767 1 958 . 1 1 79 79 LYS N N 15 119.280 0.01 . 1 . . . A 79 LYS N . 17767 1 959 . 1 1 80 80 CYS H H 1 8.306 0.001 . 1 . . . A 80 CYS H . 17767 1 960 . 1 1 80 80 CYS HA H 1 4.700 0.001 . 1 . . . A 80 CYS HA . 17767 1 961 . 1 1 80 80 CYS HB2 H 1 2.860 0.001 . 2 . . . A 80 CYS HB2 . 17767 1 962 . 1 1 80 80 CYS C C 13 173.500 0.03 . 1 . . . A 80 CYS C . 17767 1 963 . 1 1 80 80 CYS CA C 13 56.500 0.03 . 1 . . . A 80 CYS CA . 17767 1 964 . 1 1 80 80 CYS CB C 13 45.700 0.03 . 1 . . . A 80 CYS CB . 17767 1 965 . 1 1 80 80 CYS N N 15 115.980 0.01 . 1 . . . A 80 CYS N . 17767 1 966 . 1 1 81 81 THR H H 1 8.840 0.001 . 1 . . . A 81 THR H . 17767 1 967 . 1 1 81 81 THR HA H 1 4.303 0.001 . 1 . . . A 81 THR HA . 17767 1 968 . 1 1 81 81 THR HB H 1 4.110 0.001 . 1 . . . A 81 THR HB . 17767 1 969 . 1 1 81 81 THR HG21 H 1 0.760 0.001 . 1 . . . A 81 THR HG21 . 17767 1 970 . 1 1 81 81 THR HG22 H 1 0.760 0.001 . 1 . . . A 81 THR HG22 . 17767 1 971 . 1 1 81 81 THR HG23 H 1 0.760 0.001 . 1 . . . A 81 THR HG23 . 17767 1 972 . 1 1 81 81 THR C C 13 173.100 0.03 . 1 . . . A 81 THR C . 17767 1 973 . 1 1 81 81 THR CA C 13 62.460 0.03 . 1 . . . A 81 THR CA . 17767 1 974 . 1 1 81 81 THR CB C 13 68.200 0.03 . 1 . . . A 81 THR CB . 17767 1 975 . 1 1 81 81 THR CG2 C 13 20.990 0.03 . 1 . . . A 81 THR CG2 . 17767 1 976 . 1 1 81 81 THR N N 15 122.000 0.01 . 1 . . . A 81 THR N . 17767 1 977 . 1 1 82 82 VAL H H 1 9.520 0.001 . 1 . . . A 82 VAL H . 17767 1 978 . 1 1 82 82 VAL HA H 1 4.449 0.001 . 1 . . . A 82 VAL HA . 17767 1 979 . 1 1 82 82 VAL HB H 1 1.430 0.001 . 1 . . . A 82 VAL HB . 17767 1 980 . 1 1 82 82 VAL HG11 H 1 -0.079 0.001 . 2 . . . A 82 VAL HG11 . 17767 1 981 . 1 1 82 82 VAL HG12 H 1 -0.079 0.001 . 2 . . . A 82 VAL HG12 . 17767 1 982 . 1 1 82 82 VAL HG13 H 1 -0.079 0.001 . 2 . . . A 82 VAL HG13 . 17767 1 983 . 1 1 82 82 VAL HG21 H 1 0.340 0.001 . 2 . . . A 82 VAL HG21 . 17767 1 984 . 1 1 82 82 VAL HG22 H 1 0.340 0.001 . 2 . . . A 82 VAL HG22 . 17767 1 985 . 1 1 82 82 VAL HG23 H 1 0.340 0.001 . 2 . . . A 82 VAL HG23 . 17767 1 986 . 1 1 82 82 VAL C C 13 175.100 0.03 . 1 . . . A 82 VAL C . 17767 1 987 . 1 1 82 82 VAL CA C 13 61.760 0.03 . 1 . . . A 82 VAL CA . 17767 1 988 . 1 1 82 82 VAL CB C 13 31.200 0.03 . 1 . . . A 82 VAL CB . 17767 1 989 . 1 1 82 82 VAL CG1 C 13 22.430 0.03 . 1 . . . A 82 VAL CG1 . 17767 1 990 . 1 1 82 82 VAL CG2 C 13 22.470 0.03 . 1 . . . A 82 VAL CG2 . 17767 1 991 . 1 1 82 82 VAL N N 15 132.160 0.01 . 1 . . . A 82 VAL N . 17767 1 992 . 1 1 83 83 HIS H H 1 8.740 0.001 . 1 . . . A 83 HIS H . 17767 1 993 . 1 1 83 83 HIS HA H 1 5.009 0.001 . 1 . . . A 83 HIS HA . 17767 1 994 . 1 1 83 83 HIS HB2 H 1 2.940 0.001 . 2 . . . A 83 HIS HB2 . 17767 1 995 . 1 1 83 83 HIS HB3 H 1 3.070 0.001 . 2 . . . A 83 HIS HB3 . 17767 1 996 . 1 1 83 83 HIS HD2 H 1 6.910 0.001 . 1 . . . A 83 HIS HD2 . 17767 1 997 . 1 1 83 83 HIS HE1 H 1 7.830 0.001 . 1 . . . A 83 HIS HE1 . 17767 1 998 . 1 1 83 83 HIS C C 13 173.500 0.03 . 1 . . . A 83 HIS C . 17767 1 999 . 1 1 83 83 HIS CA C 13 55.300 0.03 . 1 . . . A 83 HIS CA . 17767 1 1000 . 1 1 83 83 HIS CB C 13 33.400 0.03 . 1 . . . A 83 HIS CB . 17767 1 1001 . 1 1 83 83 HIS CD2 C 13 120.000 0.03 . 1 . . . A 83 HIS CD2 . 17767 1 1002 . 1 1 83 83 HIS CE1 C 13 134.400 0.03 . 1 . . . A 83 HIS CE1 . 17767 1 1003 . 1 1 83 83 HIS N N 15 123.860 0.01 . 1 . . . A 83 HIS N . 17767 1 1004 . 1 1 83 83 HIS ND1 N 15 207.700 0.01 . 1 . . . A 83 HIS ND1 . 17767 1 1005 . 1 1 83 83 HIS NE2 N 15 197.600 0.01 . 1 . . . A 83 HIS NE2 . 17767 1 1006 . 1 1 84 84 LEU H H 1 8.850 0.001 . 1 . . . A 84 LEU H . 17767 1 1007 . 1 1 84 84 LEU HA H 1 5.420 0.001 . 1 . . . A 84 LEU HA . 17767 1 1008 . 1 1 84 84 LEU HB2 H 1 1.530 0.001 . 2 . . . A 84 LEU HB2 . 17767 1 1009 . 1 1 84 84 LEU HB3 H 1 1.800 0.001 . 2 . . . A 84 LEU HB3 . 17767 1 1010 . 1 1 84 84 LEU HG H 1 1.580 0.001 . 1 . . . A 84 LEU HG . 17767 1 1011 . 1 1 84 84 LEU HD11 H 1 0.960 0.001 . 2 . . . A 84 LEU HD11 . 17767 1 1012 . 1 1 84 84 LEU HD12 H 1 0.960 0.001 . 2 . . . A 84 LEU HD12 . 17767 1 1013 . 1 1 84 84 LEU HD13 H 1 0.960 0.001 . 2 . . . A 84 LEU HD13 . 17767 1 1014 . 1 1 84 84 LEU C C 13 176.500 0.03 . 1 . . . A 84 LEU C . 17767 1 1015 . 1 1 84 84 LEU CA C 13 53.790 0.03 . 1 . . . A 84 LEU CA . 17767 1 1016 . 1 1 84 84 LEU CB C 13 44.740 0.03 . 1 . . . A 84 LEU CB . 17767 1 1017 . 1 1 84 84 LEU CG C 13 27.830 0.03 . 1 . . . A 84 LEU CG . 17767 1 1018 . 1 1 84 84 LEU CD1 C 13 24.800 0.03 . 1 . . . A 84 LEU CD1 . 17767 1 1019 . 1 1 84 84 LEU N N 15 121.600 0.01 . 1 . . . A 84 LEU N . 17767 1 1020 . 1 1 85 85 ALA H H 1 9.230 0.001 . 1 . . . A 85 ALA H . 17767 1 1021 . 1 1 85 85 ALA HA H 1 4.750 0.001 . 1 . . . A 85 ALA HA . 17767 1 1022 . 1 1 85 85 ALA HB1 H 1 1.350 0.001 . 1 . . . A 85 ALA HB1 . 17767 1 1023 . 1 1 85 85 ALA HB2 H 1 1.350 0.001 . 1 . . . A 85 ALA HB2 . 17767 1 1024 . 1 1 85 85 ALA HB3 H 1 1.350 0.001 . 1 . . . A 85 ALA HB3 . 17767 1 1025 . 1 1 85 85 ALA C C 13 177.000 0.03 . 1 . . . A 85 ALA C . 17767 1 1026 . 1 1 85 85 ALA CA C 13 51.480 0.03 . 1 . . . A 85 ALA CA . 17767 1 1027 . 1 1 85 85 ALA CB C 13 20.910 0.03 . 1 . . . A 85 ALA CB . 17767 1 1028 . 1 1 85 85 ALA N N 15 128.800 0.01 . 1 . . . A 85 ALA N . 17767 1 1029 . 1 1 86 86 ASN HA H 1 4.430 0.001 . 1 . . . A 86 ASN HA . 17767 1 1030 . 1 1 86 86 ASN HB2 H 1 3.090 0.001 . 2 . . . A 86 ASN HB2 . 17767 1 1031 . 1 1 86 86 ASN HB3 H 1 2.790 0.001 . 2 . . . A 86 ASN HB3 . 17767 1 1032 . 1 1 86 86 ASN HD21 H 1 7.660 0.001 . 2 . . . A 86 ASN HD21 . 17767 1 1033 . 1 1 86 86 ASN HD22 H 1 6.960 0.001 . 2 . . . A 86 ASN HD22 . 17767 1 1034 . 1 1 86 86 ASN C C 13 175.400 0.03 . 1 . . . A 86 ASN C . 17767 1 1035 . 1 1 86 86 ASN CA C 13 54.140 0.03 . 1 . . . A 86 ASN CA . 17767 1 1036 . 1 1 86 86 ASN CB C 13 37.550 0.03 . 1 . . . A 86 ASN CB . 17767 1 1037 . 1 1 86 86 ASN ND2 N 15 111.910 0.01 . 1 . . . A 86 ASN ND2 . 17767 1 1038 . 1 1 87 87 GLY H H 1 8.620 0.001 . 1 . . . A 87 GLY H . 17767 1 1039 . 1 1 87 87 GLY HA2 H 1 4.310 0.001 . 2 . . . A 87 GLY HA2 . 17767 1 1040 . 1 1 87 87 GLY HA3 H 1 3.700 0.001 . 2 . . . A 87 GLY HA3 . 17767 1 1041 . 1 1 87 87 GLY C C 13 173.800 0.03 . 1 . . . A 87 GLY C . 17767 1 1042 . 1 1 87 87 GLY CA C 13 45.670 0.03 . 1 . . . A 87 GLY CA . 17767 1 1043 . 1 1 87 87 GLY N N 15 103.430 0.01 . 1 . . . A 87 GLY N . 17767 1 1044 . 1 1 88 88 LYS H H 1 7.880 0.001 . 1 . . . A 88 LYS H . 17767 1 1045 . 1 1 88 88 LYS HA H 1 5.120 0.001 . 1 . . . A 88 LYS HA . 17767 1 1046 . 1 1 88 88 LYS HB2 H 1 1.870 0.001 . 2 . . . A 88 LYS HB2 . 17767 1 1047 . 1 1 88 88 LYS HG2 H 1 1.250 0.001 . 2 . . . A 88 LYS HG2 . 17767 1 1048 . 1 1 88 88 LYS HD2 H 1 1.580 0.001 . 2 . . . A 88 LYS HD2 . 17767 1 1049 . 1 1 88 88 LYS HE2 H 1 2.910 0.001 . 2 . . . A 88 LYS HE2 . 17767 1 1050 . 1 1 88 88 LYS HE3 H 1 2.940 0.001 . 2 . . . A 88 LYS HE3 . 17767 1 1051 . 1 1 88 88 LYS C C 13 175.500 0.03 . 1 . . . A 88 LYS C . 17767 1 1052 . 1 1 88 88 LYS CA C 13 55.140 0.03 . 1 . . . A 88 LYS CA . 17767 1 1053 . 1 1 88 88 LYS CB C 13 34.610 0.03 . 1 . . . A 88 LYS CB . 17767 1 1054 . 1 1 88 88 LYS CG C 13 25.290 0.03 . 1 . . . A 88 LYS CG . 17767 1 1055 . 1 1 88 88 LYS CD C 13 30.060 0.03 . 1 . . . A 88 LYS CD . 17767 1 1056 . 1 1 88 88 LYS CE C 13 41.770 0.03 . 1 . . . A 88 LYS CE . 17767 1 1057 . 1 1 88 88 LYS N N 15 120.490 0.01 . 1 . . . A 88 LYS N . 17767 1 1058 . 1 1 89 89 LEU H H 1 8.780 0.001 . 1 . . . A 89 LEU H . 17767 1 1059 . 1 1 89 89 LEU HA H 1 4.730 0.001 . 1 . . . A 89 LEU HA . 17767 1 1060 . 1 1 89 89 LEU HB2 H 1 1.030 0.001 . 2 . . . A 89 LEU HB2 . 17767 1 1061 . 1 1 89 89 LEU HB3 H 1 1.080 0.001 . 2 . . . A 89 LEU HB3 . 17767 1 1062 . 1 1 89 89 LEU HG H 1 0.810 0.001 . 1 . . . A 89 LEU HG . 17767 1 1063 . 1 1 89 89 LEU HD11 H 1 -0.098 0.001 . 2 . . . A 89 LEU HD11 . 17767 1 1064 . 1 1 89 89 LEU HD12 H 1 -0.098 0.001 . 2 . . . A 89 LEU HD12 . 17767 1 1065 . 1 1 89 89 LEU HD13 H 1 -0.098 0.001 . 2 . . . A 89 LEU HD13 . 17767 1 1066 . 1 1 89 89 LEU HD21 H 1 0.120 0.001 . 2 . . . A 89 LEU HD21 . 17767 1 1067 . 1 1 89 89 LEU HD22 H 1 0.120 0.001 . 2 . . . A 89 LEU HD22 . 17767 1 1068 . 1 1 89 89 LEU HD23 H 1 0.120 0.001 . 2 . . . A 89 LEU HD23 . 17767 1 1069 . 1 1 89 89 LEU C C 13 176.700 0.03 . 1 . . . A 89 LEU C . 17767 1 1070 . 1 1 89 89 LEU CA C 13 54.500 0.03 . 1 . . . A 89 LEU CA . 17767 1 1071 . 1 1 89 89 LEU CB C 13 44.150 0.03 . 1 . . . A 89 LEU CB . 17767 1 1072 . 1 1 89 89 LEU CG C 13 26.060 0.03 . 1 . . . A 89 LEU CG . 17767 1 1073 . 1 1 89 89 LEU CD1 C 13 24.630 0.03 . 1 . . . A 89 LEU CD1 . 17767 1 1074 . 1 1 89 89 LEU CD2 C 13 24.190 0.03 . 1 . . . A 89 LEU CD2 . 17767 1 1075 . 1 1 89 89 LEU N N 15 124.420 0.01 . 1 . . . A 89 LEU N . 17767 1 1076 . 1 1 90 90 VAL H H 1 9.050 0.001 . 1 . . . A 90 VAL H . 17767 1 1077 . 1 1 90 90 VAL HA H 1 5.420 0.001 . 1 . . . A 90 VAL HA . 17767 1 1078 . 1 1 90 90 VAL HB H 1 1.680 0.001 . 1 . . . A 90 VAL HB . 17767 1 1079 . 1 1 90 90 VAL HG21 H 1 0.960 0.001 . 2 . . . A 90 VAL HG21 . 17767 1 1080 . 1 1 90 90 VAL HG22 H 1 0.960 0.001 . 2 . . . A 90 VAL HG22 . 17767 1 1081 . 1 1 90 90 VAL HG23 H 1 0.960 0.001 . 2 . . . A 90 VAL HG23 . 17767 1 1082 . 1 1 90 90 VAL C C 13 175.200 0.03 . 1 . . . A 90 VAL C . 17767 1 1083 . 1 1 90 90 VAL CA C 13 60.350 0.03 . 1 . . . A 90 VAL CA . 17767 1 1084 . 1 1 90 90 VAL CB C 13 35.930 0.03 . 1 . . . A 90 VAL CB . 17767 1 1085 . 1 1 90 90 VAL CG2 C 13 21.550 0.03 . 1 . . . A 90 VAL CG2 . 17767 1 1086 . 1 1 90 90 VAL N N 15 122.500 0.01 . 1 . . . A 90 VAL N . 17767 1 1087 . 1 1 91 91 CYS H H 1 8.820 0.001 . 1 . . . A 91 CYS H . 17767 1 1088 . 1 1 91 91 CYS HA H 1 5.370 0.001 . 1 . . . A 91 CYS HA . 17767 1 1089 . 1 1 91 91 CYS HB2 H 1 2.990 0.001 . 2 . . . A 91 CYS HB2 . 17767 1 1090 . 1 1 91 91 CYS HB3 H 1 3.290 0.001 . 2 . . . A 91 CYS HB3 . 17767 1 1091 . 1 1 91 91 CYS C C 13 172.700 0.03 . 1 . . . A 91 CYS C . 17767 1 1092 . 1 1 91 91 CYS CA C 13 55.230 0.03 . 1 . . . A 91 CYS CA . 17767 1 1093 . 1 1 91 91 CYS CB C 13 42.970 0.03 . 1 . . . A 91 CYS CB . 17767 1 1094 . 1 1 91 91 CYS N N 15 123.100 0.01 . 1 . . . A 91 CYS N . 17767 1 1095 . 1 1 92 92 LYS H H 1 9.450 0.001 . 1 . . . A 92 LYS H . 17767 1 1096 . 1 1 92 92 LYS HA H 1 5.000 0.001 . 1 . . . A 92 LYS HA . 17767 1 1097 . 1 1 92 92 LYS HB2 H 1 1.860 0.001 . 2 . . . A 92 LYS HB2 . 17767 1 1098 . 1 1 92 92 LYS HB3 H 1 1.930 0.001 . 2 . . . A 92 LYS HB3 . 17767 1 1099 . 1 1 92 92 LYS HG2 H 1 1.470 0.001 . 2 . . . A 92 LYS HG2 . 17767 1 1100 . 1 1 92 92 LYS HD2 H 1 1.700 0.001 . 2 . . . A 92 LYS HD2 . 17767 1 1101 . 1 1 92 92 LYS HE2 H 1 2.940 0.001 . 2 . . . A 92 LYS HE2 . 17767 1 1102 . 1 1 92 92 LYS C C 13 174.270 0.03 . 1 . . . A 92 LYS C . 17767 1 1103 . 1 1 92 92 LYS CA C 13 55.360 0.03 . 1 . . . A 92 LYS CA . 17767 1 1104 . 1 1 92 92 LYS CB C 13 35.960 0.03 . 1 . . . A 92 LYS CB . 17767 1 1105 . 1 1 92 92 LYS CG C 13 24.800 0.03 . 1 . . . A 92 LYS CG . 17767 1 1106 . 1 1 92 92 LYS CD C 13 29.390 0.03 . 1 . . . A 92 LYS CD . 17767 1 1107 . 1 1 92 92 LYS CE C 13 41.960 0.03 . 1 . . . A 92 LYS CE . 17767 1 1108 . 1 1 92 92 LYS N N 15 128.900 0.01 . 1 . . . A 92 LYS N . 17767 1 1109 . 1 1 93 93 SER H H 1 8.620 0.001 . 1 . . . A 93 SER H . 17767 1 1110 . 1 1 93 93 SER HA H 1 4.710 0.001 . 1 . . . A 93 SER HA . 17767 1 1111 . 1 1 93 93 SER HB2 H 1 3.800 0.001 . 2 . . . A 93 SER HB2 . 17767 1 1112 . 1 1 93 93 SER HB3 H 1 2.890 0.001 . 2 . . . A 93 SER HB3 . 17767 1 1113 . 1 1 93 93 SER C C 13 174.200 0.03 . 1 . . . A 93 SER C . 17767 1 1114 . 1 1 93 93 SER CA C 13 55.430 0.03 . 1 . . . A 93 SER CA . 17767 1 1115 . 1 1 93 93 SER CB C 13 66.460 0.03 . 1 . . . A 93 SER CB . 17767 1 1116 . 1 1 93 93 SER N N 15 119.300 0.01 . 1 . . . A 93 SER N . 17767 1 1117 . 1 1 94 94 GLU H H 1 8.670 0.001 . 1 . . . A 94 GLU H . 17767 1 1118 . 1 1 94 94 GLU HA H 1 4.090 0.001 . 1 . . . A 94 GLU HA . 17767 1 1119 . 1 1 94 94 GLU HB2 H 1 2.060 0.001 . 2 . . . A 94 GLU HB2 . 17767 1 1120 . 1 1 94 94 GLU HG2 H 1 2.280 0.001 . 2 . . . A 94 GLU HG2 . 17767 1 1121 . 1 1 94 94 GLU HG3 H 1 2.360 0.001 . 2 . . . A 94 GLU HG3 . 17767 1 1122 . 1 1 94 94 GLU C C 13 177.600 0.03 . 1 . . . A 94 GLU C . 17767 1 1123 . 1 1 94 94 GLU CA C 13 59.440 0.03 . 1 . . . A 94 GLU CA . 17767 1 1124 . 1 1 94 94 GLU CB C 13 29.360 0.03 . 1 . . . A 94 GLU CB . 17767 1 1125 . 1 1 94 94 GLU CG C 13 36.420 0.03 . 1 . . . A 94 GLU CG . 17767 1 1126 . 1 1 94 94 GLU N N 15 119.900 0.01 . 1 . . . A 94 GLU N . 17767 1 1127 . 1 1 95 95 LYS H H 1 8.300 0.001 . 1 . . . A 95 LYS H . 17767 1 1128 . 1 1 95 95 LYS HA H 1 4.430 0.001 . 1 . . . A 95 LYS HA . 17767 1 1129 . 1 1 95 95 LYS HB2 H 1 1.920 0.001 . 2 . . . A 95 LYS HB2 . 17767 1 1130 . 1 1 95 95 LYS HB3 H 1 2.020 0.001 . 2 . . . A 95 LYS HB3 . 17767 1 1131 . 1 1 95 95 LYS HG2 H 1 1.400 0.001 . 2 . . . A 95 LYS HG2 . 17767 1 1132 . 1 1 95 95 LYS HG3 H 1 1.590 0.001 . 2 . . . A 95 LYS HG3 . 17767 1 1133 . 1 1 95 95 LYS HD2 H 1 1.820 0.001 . 2 . . . A 95 LYS HD2 . 17767 1 1134 . 1 1 95 95 LYS HE2 H 1 3.060 0.001 . 2 . . . A 95 LYS HE2 . 17767 1 1135 . 1 1 95 95 LYS C C 13 175.980 0.03 . 1 . . . A 95 LYS C . 17767 1 1136 . 1 1 95 95 LYS CA C 13 56.180 0.03 . 1 . . . A 95 LYS CA . 17767 1 1137 . 1 1 95 95 LYS CB C 13 35.220 0.03 . 1 . . . A 95 LYS CB . 17767 1 1138 . 1 1 95 95 LYS CG C 13 25.400 0.03 . 1 . . . A 95 LYS CG . 17767 1 1139 . 1 1 95 95 LYS CD C 13 29.000 0.03 . 1 . . . A 95 LYS CD . 17767 1 1140 . 1 1 95 95 LYS CE C 13 42.050 0.03 . 1 . . . A 95 LYS CE . 17767 1 1141 . 1 1 95 95 LYS N N 15 113.500 0.01 . 1 . . . A 95 LYS N . 17767 1 1142 . 1 1 96 96 PHE H H 1 7.000 0.001 . 1 . . . A 96 PHE H . 17767 1 1143 . 1 1 96 96 PHE HA H 1 5.860 0.001 . 1 . . . A 96 PHE HA . 17767 1 1144 . 1 1 96 96 PHE HB2 H 1 3.600 0.001 . 2 . . . A 96 PHE HB2 . 17767 1 1145 . 1 1 96 96 PHE HB3 H 1 3.160 0.001 . 2 . . . A 96 PHE HB3 . 17767 1 1146 . 1 1 96 96 PHE HD2 H 1 6.970 0.001 . 3 . . . A 96 PHE HD2 . 17767 1 1147 . 1 1 96 96 PHE HE2 H 1 7.290 0.001 . 3 . . . A 96 PHE HE2 . 17767 1 1148 . 1 1 96 96 PHE HZ H 1 7.280 0.001 . 1 . . . A 96 PHE HZ . 17767 1 1149 . 1 1 96 96 PHE C C 13 173.900 0.03 . 1 . . . A 96 PHE C . 17767 1 1150 . 1 1 96 96 PHE CA C 13 55.890 0.03 . 1 . . . A 96 PHE CA . 17767 1 1151 . 1 1 96 96 PHE CB C 13 43.560 0.03 . 1 . . . A 96 PHE CB . 17767 1 1152 . 1 1 96 96 PHE CD1 C 13 128.200 0.03 . 3 . . . A 96 PHE CD1 . 17767 1 1153 . 1 1 96 96 PHE CD2 C 13 128.200 0.03 . 3 . . . A 96 PHE CD2 . 17767 1 1154 . 1 1 96 96 PHE CE1 C 13 128.200 0.03 . 3 . . . A 96 PHE CE1 . 17767 1 1155 . 1 1 96 96 PHE CE2 C 13 128.200 0.03 . 3 . . . A 96 PHE CE2 . 17767 1 1156 . 1 1 96 96 PHE CZ C 13 128.200 0.03 . 1 . . . A 96 PHE CZ . 17767 1 1157 . 1 1 96 96 PHE N N 15 113.270 0.01 . 1 . . . A 96 PHE N . 17767 1 1158 . 1 1 97 97 SER H H 1 8.790 0.001 . 1 . . . A 97 SER H . 17767 1 1159 . 1 1 97 97 SER HA H 1 5.220 0.001 . 1 . . . A 97 SER HA . 17767 1 1160 . 1 1 97 97 SER HB2 H 1 3.950 0.001 . 2 . . . A 97 SER HB2 . 17767 1 1161 . 1 1 97 97 SER C C 13 172.560 0.03 . 1 . . . A 97 SER C . 17767 1 1162 . 1 1 97 97 SER CA C 13 57.870 0.03 . 1 . . . A 97 SER CA . 17767 1 1163 . 1 1 97 97 SER CB C 13 65.990 0.03 . 1 . . . A 97 SER CB . 17767 1 1164 . 1 1 97 97 SER N N 15 112.050 0.01 . 1 . . . A 97 SER N . 17767 1 1165 . 1 1 98 98 HIS H H 1 9.190 0.001 . 1 . . . A 98 HIS H . 17767 1 1166 . 1 1 98 98 HIS HA H 1 5.190 0.001 . 1 . . . A 98 HIS HA . 17767 1 1167 . 1 1 98 98 HIS HB2 H 1 2.850 0.001 . 2 . . . A 98 HIS HB2 . 17767 1 1168 . 1 1 98 98 HIS HB3 H 1 3.340 0.001 . 2 . . . A 98 HIS HB3 . 17767 1 1169 . 1 1 98 98 HIS HD2 H 1 6.410 0.001 . 1 . . . A 98 HIS HD2 . 17767 1 1170 . 1 1 98 98 HIS HE1 H 1 7.830 0.001 . 1 . . . A 98 HIS HE1 . 17767 1 1171 . 1 1 98 98 HIS HE2 H 1 11.500 0.001 . 1 . . . A 98 HIS HE2 . 17767 1 1172 . 1 1 98 98 HIS C C 13 174.500 0.03 . 1 . . . A 98 HIS C . 17767 1 1173 . 1 1 98 98 HIS CA C 13 56.260 0.03 . 1 . . . A 98 HIS CA . 17767 1 1174 . 1 1 98 98 HIS CB C 13 36.270 0.03 . 1 . . . A 98 HIS CB . 17767 1 1175 . 1 1 98 98 HIS CD2 C 13 112.960 0.03 . 1 . . . A 98 HIS CD2 . 17767 1 1176 . 1 1 98 98 HIS CE1 C 13 135.200 0.03 . 1 . . . A 98 HIS CE1 . 17767 1 1177 . 1 1 98 98 HIS N N 15 126.300 0.01 . 1 . . . A 98 HIS N . 17767 1 1178 . 1 1 98 98 HIS ND1 N 15 257.700 0.01 . 1 . . . A 98 HIS ND1 . 17767 1 1179 . 1 1 98 98 HIS NE2 N 15 167.900 0.01 . 1 . . . A 98 HIS NE2 . 17767 1 1180 . 1 1 99 99 GLU H H 1 8.350 0.001 . 1 . . . A 99 GLU H . 17767 1 1181 . 1 1 99 99 GLU HA H 1 5.390 0.001 . 1 . . . A 99 GLU HA . 17767 1 1182 . 1 1 99 99 GLU HB2 H 1 1.910 0.001 . 2 . . . A 99 GLU HB2 . 17767 1 1183 . 1 1 99 99 GLU HB3 H 1 1.970 0.001 . 2 . . . A 99 GLU HB3 . 17767 1 1184 . 1 1 99 99 GLU HG2 H 1 2.190 0.001 . 2 . . . A 99 GLU HG2 . 17767 1 1185 . 1 1 99 99 GLU HG3 H 1 2.290 0.001 . 2 . . . A 99 GLU HG3 . 17767 1 1186 . 1 1 99 99 GLU C C 13 175.400 0.03 . 1 . . . A 99 GLU C . 17767 1 1187 . 1 1 99 99 GLU CA C 13 55.000 0.03 . 1 . . . A 99 GLU CA . 17767 1 1188 . 1 1 99 99 GLU CB C 13 34.000 0.03 . 1 . . . A 99 GLU CB . 17767 1 1189 . 1 1 99 99 GLU CG C 13 36.980 0.03 . 1 . . . A 99 GLU CG . 17767 1 1190 . 1 1 99 99 GLU N N 15 126.670 0.01 . 1 . . . A 99 GLU N . 17767 1 1191 . 1 1 100 100 GLN HE21 H 1 7.470 0.001 . 2 . . . A 100 GLN HE21 . 17767 1 1192 . 1 1 100 100 GLN HE22 H 1 6.030 0.001 . 2 . . . A 100 GLN HE22 . 17767 1 1193 . 1 1 100 100 GLN NE2 N 15 108.670 0.01 . 1 . . . A 100 GLN NE2 . 17767 1 1194 . 1 1 101 101 GLU H H 1 8.900 0.001 . 1 . . . A 101 GLU H . 17767 1 1195 . 1 1 101 101 GLU HA H 1 5.160 0.001 . 1 . . . A 101 GLU HA . 17767 1 1196 . 1 1 101 101 GLU HB2 H 1 1.870 0.001 . 2 . . . A 101 GLU HB2 . 17767 1 1197 . 1 1 101 101 GLU HB3 H 1 2.000 0.001 . 2 . . . A 101 GLU HB3 . 17767 1 1198 . 1 1 101 101 GLU HG2 H 1 2.140 0.001 . 2 . . . A 101 GLU HG2 . 17767 1 1199 . 1 1 101 101 GLU HG3 H 1 2.190 0.001 . 2 . . . A 101 GLU HG3 . 17767 1 1200 . 1 1 101 101 GLU CA C 13 54.090 0.03 . 1 . . . A 101 GLU CA . 17767 1 1201 . 1 1 101 101 GLU CB C 13 34.800 0.03 . 1 . . . A 101 GLU CB . 17767 1 1202 . 1 1 101 101 GLU CG C 13 36.040 0.03 . 1 . . . A 101 GLU CG . 17767 1 1203 . 1 1 101 101 GLU N N 15 125.500 0.01 . 1 . . . A 101 GLU N . 17767 1 1204 . 1 1 102 102 VAL H H 1 8.790 0.001 . 1 . . . A 102 VAL H . 17767 1 1205 . 1 1 102 102 VAL HA H 1 4.630 0.001 . 1 . . . A 102 VAL HA . 17767 1 1206 . 1 1 102 102 VAL HB H 1 1.520 0.001 . 1 . . . A 102 VAL HB . 17767 1 1207 . 1 1 102 102 VAL HG11 H 1 0.808 0.001 . 2 . . . A 102 VAL HG11 . 17767 1 1208 . 1 1 102 102 VAL HG12 H 1 0.808 0.001 . 2 . . . A 102 VAL HG12 . 17767 1 1209 . 1 1 102 102 VAL HG13 H 1 0.808 0.001 . 2 . . . A 102 VAL HG13 . 17767 1 1210 . 1 1 102 102 VAL HG21 H 1 0.570 0.001 . 2 . . . A 102 VAL HG21 . 17767 1 1211 . 1 1 102 102 VAL HG22 H 1 0.570 0.001 . 2 . . . A 102 VAL HG22 . 17767 1 1212 . 1 1 102 102 VAL HG23 H 1 0.570 0.001 . 2 . . . A 102 VAL HG23 . 17767 1 1213 . 1 1 102 102 VAL C C 13 175.200 0.03 . 1 . . . A 102 VAL C . 17767 1 1214 . 1 1 102 102 VAL CA C 13 61.380 0.03 . 1 . . . A 102 VAL CA . 17767 1 1215 . 1 1 102 102 VAL CB C 13 34.100 0.03 . 1 . . . A 102 VAL CB . 17767 1 1216 . 1 1 102 102 VAL CG1 C 13 21.140 0.03 . 1 . . . A 102 VAL CG1 . 17767 1 1217 . 1 1 102 102 VAL CG2 C 13 22.800 0.03 . 1 . . . A 102 VAL CG2 . 17767 1 1218 . 1 1 102 102 VAL N N 15 124.420 0.01 . 1 . . . A 102 VAL N . 17767 1 1219 . 1 1 103 103 LYS H H 1 8.950 0.001 . 1 . . . A 103 LYS H . 17767 1 1220 . 1 1 103 103 LYS HA H 1 4.570 0.001 . 1 . . . A 103 LYS HA . 17767 1 1221 . 1 1 103 103 LYS HB2 H 1 1.790 0.001 . 2 . . . A 103 LYS HB2 . 17767 1 1222 . 1 1 103 103 LYS HB3 H 1 1.720 0.001 . 2 . . . A 103 LYS HB3 . 17767 1 1223 . 1 1 103 103 LYS HG2 H 1 1.340 0.001 . 2 . . . A 103 LYS HG2 . 17767 1 1224 . 1 1 103 103 LYS HD2 H 1 1.700 0.001 . 2 . . . A 103 LYS HD2 . 17767 1 1225 . 1 1 103 103 LYS HE2 H 1 2.940 0.001 . 2 . . . A 103 LYS HE2 . 17767 1 1226 . 1 1 103 103 LYS C C 13 176.500 0.03 . 1 . . . A 103 LYS C . 17767 1 1227 . 1 1 103 103 LYS CA C 13 55.340 0.03 . 1 . . . A 103 LYS CA . 17767 1 1228 . 1 1 103 103 LYS CB C 13 33.760 0.03 . 1 . . . A 103 LYS CB . 17767 1 1229 . 1 1 103 103 LYS CG C 13 24.500 0.03 . 1 . . . A 103 LYS CG . 17767 1 1230 . 1 1 103 103 LYS CD C 13 29.160 0.03 . 1 . . . A 103 LYS CD . 17767 1 1231 . 1 1 103 103 LYS CE C 13 41.780 0.03 . 1 . . . A 103 LYS CE . 17767 1 1232 . 1 1 103 103 LYS N N 15 129.480 0.01 . 1 . . . A 103 LYS N . 17767 1 1233 . 1 1 104 104 GLY H H 1 9.140 0.001 . 1 . . . A 104 GLY H . 17767 1 1234 . 1 1 104 104 GLY HA2 H 1 3.620 0.001 . 2 . . . A 104 GLY HA2 . 17767 1 1235 . 1 1 104 104 GLY HA3 H 1 4.000 0.001 . 2 . . . A 104 GLY HA3 . 17767 1 1236 . 1 1 104 104 GLY C C 13 174.500 0.03 . 1 . . . A 104 GLY C . 17767 1 1237 . 1 1 104 104 GLY CA C 13 47.680 0.03 . 1 . . . A 104 GLY CA . 17767 1 1238 . 1 1 104 104 GLY N N 15 116.700 0.01 . 1 . . . A 104 GLY N . 17767 1 1239 . 1 1 105 105 ASN H H 1 9.030 0.001 . 1 . . . A 105 ASN H . 17767 1 1240 . 1 1 105 105 ASN HA H 1 5.000 0.001 . 1 . . . A 105 ASN HA . 17767 1 1241 . 1 1 105 105 ASN HB2 H 1 2.930 0.001 . 2 . . . A 105 ASN HB2 . 17767 1 1242 . 1 1 105 105 ASN HB3 H 1 3.300 0.001 . 2 . . . A 105 ASN HB3 . 17767 1 1243 . 1 1 105 105 ASN HD21 H 1 7.730 0.001 . 2 . . . A 105 ASN HD21 . 17767 1 1244 . 1 1 105 105 ASN HD22 H 1 7.050 0.001 . 2 . . . A 105 ASN HD22 . 17767 1 1245 . 1 1 105 105 ASN CA C 13 53.130 0.03 . 1 . . . A 105 ASN CA . 17767 1 1246 . 1 1 105 105 ASN CB C 13 39.060 0.03 . 1 . . . A 105 ASN CB . 17767 1 1247 . 1 1 105 105 ASN N N 15 125.540 0.01 . 1 . . . A 105 ASN N . 17767 1 1248 . 1 1 105 105 ASN ND2 N 15 112.970 0.01 . 1 . . . A 105 ASN ND2 . 17767 1 1249 . 1 1 106 106 GLU H H 1 8.100 0.001 . 1 . . . A 106 GLU H . 17767 1 1250 . 1 1 106 106 GLU HA H 1 5.550 0.001 . 1 . . . A 106 GLU HA . 17767 1 1251 . 1 1 106 106 GLU HB2 H 1 2.446 0.001 . 2 . . . A 106 GLU HB2 . 17767 1 1252 . 1 1 106 106 GLU HB3 H 1 2.160 0.001 . 2 . . . A 106 GLU HB3 . 17767 1 1253 . 1 1 106 106 GLU HG2 H 1 2.400 0.001 . 2 . . . A 106 GLU HG2 . 17767 1 1254 . 1 1 106 106 GLU HG3 H 1 2.540 0.001 . 2 . . . A 106 GLU HG3 . 17767 1 1255 . 1 1 106 106 GLU CA C 13 55.550 0.03 . 1 . . . A 106 GLU CA . 17767 1 1256 . 1 1 106 106 GLU CB C 13 33.160 0.03 . 1 . . . A 106 GLU CB . 17767 1 1257 . 1 1 106 106 GLU CG C 13 36.300 0.03 . 1 . . . A 106 GLU CG . 17767 1 1258 . 1 1 106 106 GLU N N 15 120.480 0.01 . 1 . . . A 106 GLU N . 17767 1 1259 . 1 1 107 107 MET H H 1 8.930 0.001 . 1 . . . A 107 MET H . 17767 1 1260 . 1 1 107 107 MET HA H 1 5.120 0.001 . 1 . . . A 107 MET HA . 17767 1 1261 . 1 1 107 107 MET HB2 H 1 1.550 0.001 . 2 . . . A 107 MET HB2 . 17767 1 1262 . 1 1 107 107 MET HG2 H 1 1.940 0.001 . 2 . . . A 107 MET HG2 . 17767 1 1263 . 1 1 107 107 MET HE1 H 1 1.110 0.001 . 1 . . . A 107 MET HE1 . 17767 1 1264 . 1 1 107 107 MET HE2 H 1 1.110 0.001 . 1 . . . A 107 MET HE2 . 17767 1 1265 . 1 1 107 107 MET HE3 H 1 1.110 0.001 . 1 . . . A 107 MET HE3 . 17767 1 1266 . 1 1 107 107 MET CA C 13 53.700 0.03 . 1 . . . A 107 MET CA . 17767 1 1267 . 1 1 107 107 MET CB C 13 36.800 0.03 . 1 . . . A 107 MET CB . 17767 1 1268 . 1 1 107 107 MET CG C 13 30.550 0.03 . 1 . . . A 107 MET CG . 17767 1 1269 . 1 1 107 107 MET CE C 13 15.980 0.03 . 1 . . . A 107 MET CE . 17767 1 1270 . 1 1 107 107 MET N N 15 124.080 0.01 . 1 . . . A 107 MET N . 17767 1 1271 . 1 1 108 108 VAL H H 1 9.017 0.001 . 1 . . . A 108 VAL H . 17767 1 1272 . 1 1 108 108 VAL HA H 1 5.250 0.001 . 1 . . . A 108 VAL HA . 17767 1 1273 . 1 1 108 108 VAL HB H 1 2.080 0.001 . 1 . . . A 108 VAL HB . 17767 1 1274 . 1 1 108 108 VAL HG11 H 1 1.030 0.001 . 2 . . . A 108 VAL HG11 . 17767 1 1275 . 1 1 108 108 VAL HG12 H 1 1.030 0.001 . 2 . . . A 108 VAL HG12 . 17767 1 1276 . 1 1 108 108 VAL HG13 H 1 1.030 0.001 . 2 . . . A 108 VAL HG13 . 17767 1 1277 . 1 1 108 108 VAL HG21 H 1 1.080 0.001 . 2 . . . A 108 VAL HG21 . 17767 1 1278 . 1 1 108 108 VAL HG22 H 1 1.080 0.001 . 2 . . . A 108 VAL HG22 . 17767 1 1279 . 1 1 108 108 VAL HG23 H 1 1.080 0.001 . 2 . . . A 108 VAL HG23 . 17767 1 1280 . 1 1 108 108 VAL CA C 13 61.340 0.03 . 1 . . . A 108 VAL CA . 17767 1 1281 . 1 1 108 108 VAL CB C 13 34.900 0.03 . 1 . . . A 108 VAL CB . 17767 1 1282 . 1 1 108 108 VAL CG1 C 13 21.900 0.03 . 1 . . . A 108 VAL CG1 . 17767 1 1283 . 1 1 108 108 VAL CG2 C 13 21.200 0.03 . 1 . . . A 108 VAL CG2 . 17767 1 1284 . 1 1 108 108 VAL N N 15 126.820 0.01 . 1 . . . A 108 VAL N . 17767 1 1285 . 1 1 109 109 GLU H H 1 9.100 0.001 . 1 . . . A 109 GLU H . 17767 1 1286 . 1 1 109 109 GLU HA H 1 5.040 0.001 . 1 . . . A 109 GLU HA . 17767 1 1287 . 1 1 109 109 GLU HB2 H 1 1.890 0.001 . 2 . . . A 109 GLU HB2 . 17767 1 1288 . 1 1 109 109 GLU HB3 H 1 1.620 0.001 . 2 . . . A 109 GLU HB3 . 17767 1 1289 . 1 1 109 109 GLU HG2 H 1 1.980 0.001 . 2 . . . A 109 GLU HG2 . 17767 1 1290 . 1 1 109 109 GLU HG3 H 1 1.780 0.001 . 2 . . . A 109 GLU HG3 . 17767 1 1291 . 1 1 109 109 GLU C C 13 174.410 0.03 . 1 . . . A 109 GLU C . 17767 1 1292 . 1 1 109 109 GLU CA C 13 54.440 0.03 . 1 . . . A 109 GLU CA . 17767 1 1293 . 1 1 109 109 GLU CB C 13 34.760 0.03 . 1 . . . A 109 GLU CB . 17767 1 1294 . 1 1 109 109 GLU CG C 13 37.920 0.03 . 1 . . . A 109 GLU CG . 17767 1 1295 . 1 1 109 109 GLU N N 15 128.300 0.01 . 1 . . . A 109 GLU N . 17767 1 1296 . 1 1 110 110 THR H H 1 8.876 0.001 . 1 . . . A 110 THR H . 17767 1 1297 . 1 1 110 110 THR HA H 1 4.850 0.001 . 1 . . . A 110 THR HA . 17767 1 1298 . 1 1 110 110 THR HB H 1 3.900 0.001 . 1 . . . A 110 THR HB . 17767 1 1299 . 1 1 110 110 THR HG21 H 1 0.990 0.001 . 1 . . . A 110 THR HG21 . 17767 1 1300 . 1 1 110 110 THR HG22 H 1 0.990 0.001 . 1 . . . A 110 THR HG22 . 17767 1 1301 . 1 1 110 110 THR HG23 H 1 0.990 0.001 . 1 . . . A 110 THR HG23 . 17767 1 1302 . 1 1 110 110 THR C C 13 174.900 0.03 . 1 . . . A 110 THR C . 17767 1 1303 . 1 1 110 110 THR CA C 13 61.980 0.03 . 1 . . . A 110 THR CA . 17767 1 1304 . 1 1 110 110 THR CB C 13 69.520 0.03 . 1 . . . A 110 THR CB . 17767 1 1305 . 1 1 110 110 THR CG2 C 13 21.160 0.03 . 1 . . . A 110 THR CG2 . 17767 1 1306 . 1 1 110 110 THR N N 15 120.760 0.01 . 1 . . . A 110 THR N . 17767 1 1307 . 1 1 111 111 ILE H H 1 9.490 0.001 . 1 . . . A 111 ILE H . 17767 1 1308 . 1 1 111 111 ILE HA H 1 5.240 0.001 . 1 . . . A 111 ILE HA . 17767 1 1309 . 1 1 111 111 ILE HB H 1 1.480 0.001 . 1 . . . A 111 ILE HB . 17767 1 1310 . 1 1 111 111 ILE HG12 H 1 1.150 0.001 . 1 . . . A 111 ILE HG12 . 17767 1 1311 . 1 1 111 111 ILE HG13 H 1 1.000 0.001 . 1 . . . A 111 ILE HG13 . 17767 1 1312 . 1 1 111 111 ILE HG21 H 1 1.080 0.001 . 1 . . . A 111 ILE HG21 . 17767 1 1313 . 1 1 111 111 ILE HG22 H 1 1.080 0.001 . 1 . . . A 111 ILE HG22 . 17767 1 1314 . 1 1 111 111 ILE HG23 H 1 1.080 0.001 . 1 . . . A 111 ILE HG23 . 17767 1 1315 . 1 1 111 111 ILE HD11 H 1 0.690 0.001 . 1 . . . A 111 ILE HD11 . 17767 1 1316 . 1 1 111 111 ILE HD12 H 1 0.690 0.001 . 1 . . . A 111 ILE HD12 . 17767 1 1317 . 1 1 111 111 ILE HD13 H 1 0.690 0.001 . 1 . . . A 111 ILE HD13 . 17767 1 1318 . 1 1 111 111 ILE C C 13 174.600 0.03 . 1 . . . A 111 ILE C . 17767 1 1319 . 1 1 111 111 ILE CA C 13 60.310 0.03 . 1 . . . A 111 ILE CA . 17767 1 1320 . 1 1 111 111 ILE CB C 13 41.220 0.03 . 1 . . . A 111 ILE CB . 17767 1 1321 . 1 1 111 111 ILE CG1 C 13 26.400 0.03 . 1 . . . A 111 ILE CG1 . 17767 1 1322 . 1 1 111 111 ILE CG2 C 13 19.500 0.03 . 1 . . . A 111 ILE CG2 . 17767 1 1323 . 1 1 111 111 ILE CD1 C 13 14.800 0.03 . 1 . . . A 111 ILE CD1 . 17767 1 1324 . 1 1 111 111 ILE N N 15 131.030 0.01 . 1 . . . A 111 ILE N . 17767 1 1325 . 1 1 112 112 THR H H 1 9.490 0.001 . 1 . . . A 112 THR H . 17767 1 1326 . 1 1 112 112 THR HA H 1 5.960 0.001 . 1 . . . A 112 THR HA . 17767 1 1327 . 1 1 112 112 THR HB H 1 4.020 0.001 . 1 . . . A 112 THR HB . 17767 1 1328 . 1 1 112 112 THR HG21 H 1 1.150 0.001 . 1 . . . A 112 THR HG21 . 17767 1 1329 . 1 1 112 112 THR HG22 H 1 1.150 0.001 . 1 . . . A 112 THR HG22 . 17767 1 1330 . 1 1 112 112 THR HG23 H 1 1.150 0.001 . 1 . . . A 112 THR HG23 . 17767 1 1331 . 1 1 112 112 THR C C 13 174.370 0.03 . 1 . . . A 112 THR C . 17767 1 1332 . 1 1 112 112 THR CA C 13 61.180 0.03 . 1 . . . A 112 THR CA . 17767 1 1333 . 1 1 112 112 THR CB C 13 71.250 0.03 . 1 . . . A 112 THR CB . 17767 1 1334 . 1 1 112 112 THR CG2 C 13 21.180 0.03 . 1 . . . A 112 THR CG2 . 17767 1 1335 . 1 1 112 112 THR N N 15 122.800 0.01 . 1 . . . A 112 THR N . 17767 1 1336 . 1 1 113 113 PHE H H 1 9.000 0.001 . 1 . . . A 113 PHE H . 17767 1 1337 . 1 1 113 113 PHE HA H 1 4.820 0.001 . 1 . . . A 113 PHE HA . 17767 1 1338 . 1 1 113 113 PHE HB2 H 1 2.640 0.001 . 2 . . . A 113 PHE HB2 . 17767 1 1339 . 1 1 113 113 PHE HB3 H 1 3.160 0.001 . 2 . . . A 113 PHE HB3 . 17767 1 1340 . 1 1 113 113 PHE HD2 H 1 6.900 0.001 . 3 . . . A 113 PHE HD2 . 17767 1 1341 . 1 1 113 113 PHE HE2 H 1 7.240 0.001 . 3 . . . A 113 PHE HE2 . 17767 1 1342 . 1 1 113 113 PHE HZ H 1 7.480 0.001 . 1 . . . A 113 PHE HZ . 17767 1 1343 . 1 1 113 113 PHE C C 13 175.700 0.03 . 1 . . . A 113 PHE C . 17767 1 1344 . 1 1 113 113 PHE CA C 13 58.800 0.03 . 1 . . . A 113 PHE CA . 17767 1 1345 . 1 1 113 113 PHE CB C 13 43.480 0.03 . 1 . . . A 113 PHE CB . 17767 1 1346 . 1 1 113 113 PHE CD1 C 13 125.300 0.03 . 3 . . . A 113 PHE CD1 . 17767 1 1347 . 1 1 113 113 PHE CD2 C 13 125.300 0.03 . 3 . . . A 113 PHE CD2 . 17767 1 1348 . 1 1 113 113 PHE CE1 C 13 128.500 0.03 . 3 . . . A 113 PHE CE1 . 17767 1 1349 . 1 1 113 113 PHE CE2 C 13 129.400 0.03 . 3 . . . A 113 PHE CE2 . 17767 1 1350 . 1 1 113 113 PHE CZ C 13 129.400 0.03 . 1 . . . A 113 PHE CZ . 17767 1 1351 . 1 1 113 113 PHE N N 15 124.980 0.01 . 1 . . . A 113 PHE N . 17767 1 1352 . 1 1 114 114 GLY H H 1 8.410 0.001 . 1 . . . A 114 GLY H . 17767 1 1353 . 1 1 114 114 GLY HA3 H 1 3.490 0.001 . 2 . . . A 114 GLY HA3 . 17767 1 1354 . 1 1 114 114 GLY C C 13 175.300 0.03 . 1 . . . A 114 GLY C . 17767 1 1355 . 1 1 114 114 GLY CA C 13 46.840 0.03 . 1 . . . A 114 GLY CA . 17767 1 1356 . 1 1 114 114 GLY N N 15 116.550 0.01 . 1 . . . A 114 GLY N . 17767 1 1357 . 1 1 115 115 GLY H H 1 8.560 0.001 . 1 . . . A 115 GLY H . 17767 1 1358 . 1 1 115 115 GLY HA2 H 1 4.140 0.001 . 2 . . . A 115 GLY HA2 . 17767 1 1359 . 1 1 115 115 GLY HA3 H 1 3.630 0.001 . 2 . . . A 115 GLY HA3 . 17767 1 1360 . 1 1 115 115 GLY C C 13 174.200 0.03 . 1 . . . A 115 GLY C . 17767 1 1361 . 1 1 115 115 GLY CA C 13 44.890 0.03 . 1 . . . A 115 GLY CA . 17767 1 1362 . 1 1 115 115 GLY N N 15 105.640 0.01 . 1 . . . A 115 GLY N . 17767 1 1363 . 1 1 116 116 VAL H H 1 8.164 0.001 . 1 . . . A 116 VAL H . 17767 1 1364 . 1 1 116 116 VAL HA H 1 4.310 0.001 . 1 . . . A 116 VAL HA . 17767 1 1365 . 1 1 116 116 VAL HB H 1 2.310 0.001 . 1 . . . A 116 VAL HB . 17767 1 1366 . 1 1 116 116 VAL HG11 H 1 0.980 0.001 . 2 . . . A 116 VAL HG11 . 17767 1 1367 . 1 1 116 116 VAL HG12 H 1 0.980 0.001 . 2 . . . A 116 VAL HG12 . 17767 1 1368 . 1 1 116 116 VAL HG13 H 1 0.980 0.001 . 2 . . . A 116 VAL HG13 . 17767 1 1369 . 1 1 116 116 VAL HG21 H 1 1.110 0.001 . 2 . . . A 116 VAL HG21 . 17767 1 1370 . 1 1 116 116 VAL HG22 H 1 1.110 0.001 . 2 . . . A 116 VAL HG22 . 17767 1 1371 . 1 1 116 116 VAL HG23 H 1 1.110 0.001 . 2 . . . A 116 VAL HG23 . 17767 1 1372 . 1 1 116 116 VAL C C 13 174.640 0.03 . 1 . . . A 116 VAL C . 17767 1 1373 . 1 1 116 116 VAL CA C 13 62.250 0.03 . 1 . . . A 116 VAL CA . 17767 1 1374 . 1 1 116 116 VAL CB C 13 34.170 0.03 . 1 . . . A 116 VAL CB . 17767 1 1375 . 1 1 116 116 VAL CG1 C 13 21.300 0.03 . 1 . . . A 116 VAL CG1 . 17767 1 1376 . 1 1 116 116 VAL CG2 C 13 22.500 0.03 . 1 . . . A 116 VAL CG2 . 17767 1 1377 . 1 1 116 116 VAL N N 15 123.600 0.01 . 1 . . . A 116 VAL N . 17767 1 1378 . 1 1 117 117 THR H H 1 8.770 0.001 . 1 . . . A 117 THR H . 17767 1 1379 . 1 1 117 117 THR HA H 1 5.250 0.001 . 1 . . . A 117 THR HA . 17767 1 1380 . 1 1 117 117 THR HB H 1 3.840 0.001 . 1 . . . A 117 THR HB . 17767 1 1381 . 1 1 117 117 THR HG21 H 1 1.020 0.001 . 1 . . . A 117 THR HG21 . 17767 1 1382 . 1 1 117 117 THR HG22 H 1 1.020 0.001 . 1 . . . A 117 THR HG22 . 17767 1 1383 . 1 1 117 117 THR HG23 H 1 1.020 0.001 . 1 . . . A 117 THR HG23 . 17767 1 1384 . 1 1 117 117 THR C C 13 173.800 0.03 . 1 . . . A 117 THR C . 17767 1 1385 . 1 1 117 117 THR CA C 13 61.900 0.03 . 1 . . . A 117 THR CA . 17767 1 1386 . 1 1 117 117 THR CB C 13 70.450 0.03 . 1 . . . A 117 THR CB . 17767 1 1387 . 1 1 117 117 THR CG2 C 13 22.050 0.03 . 1 . . . A 117 THR CG2 . 17767 1 1388 . 1 1 117 117 THR N N 15 123.270 0.01 . 1 . . . A 117 THR N . 17767 1 1389 . 1 1 118 118 LEU H H 1 9.700 0.001 . 1 . . . A 118 LEU H . 17767 1 1390 . 1 1 118 118 LEU HA H 1 4.880 0.001 . 1 . . . A 118 LEU HA . 17767 1 1391 . 1 1 118 118 LEU HB2 H 1 1.220 0.001 . 2 . . . A 118 LEU HB2 . 17767 1 1392 . 1 1 118 118 LEU HB3 H 1 0.830 0.001 . 2 . . . A 118 LEU HB3 . 17767 1 1393 . 1 1 118 118 LEU HG H 1 0.390 0.001 . 1 . . . A 118 LEU HG . 17767 1 1394 . 1 1 118 118 LEU HD11 H 1 0.840 0.001 . 2 . . . A 118 LEU HD11 . 17767 1 1395 . 1 1 118 118 LEU HD12 H 1 0.840 0.001 . 2 . . . A 118 LEU HD12 . 17767 1 1396 . 1 1 118 118 LEU HD13 H 1 0.840 0.001 . 2 . . . A 118 LEU HD13 . 17767 1 1397 . 1 1 118 118 LEU HD21 H 1 1.130 0.001 . 2 . . . A 118 LEU HD21 . 17767 1 1398 . 1 1 118 118 LEU HD22 H 1 1.130 0.001 . 2 . . . A 118 LEU HD22 . 17767 1 1399 . 1 1 118 118 LEU HD23 H 1 1.130 0.001 . 2 . . . A 118 LEU HD23 . 17767 1 1400 . 1 1 118 118 LEU C C 13 175.200 0.03 . 1 . . . A 118 LEU C . 17767 1 1401 . 1 1 118 118 LEU CA C 13 53.570 0.03 . 1 . . . A 118 LEU CA . 17767 1 1402 . 1 1 118 118 LEU CB C 13 44.730 0.03 . 1 . . . A 118 LEU CB . 17767 1 1403 . 1 1 118 118 LEU CG C 13 28.890 0.03 . 1 . . . A 118 LEU CG . 17767 1 1404 . 1 1 118 118 LEU CD1 C 13 24.780 0.03 . 1 . . . A 118 LEU CD1 . 17767 1 1405 . 1 1 118 118 LEU CD2 C 13 27.720 0.03 . 1 . . . A 118 LEU CD2 . 17767 1 1406 . 1 1 118 118 LEU N N 15 132.800 0.01 . 1 . . . A 118 LEU N . 17767 1 1407 . 1 1 119 119 ILE H H 1 7.800 0.001 . 1 . . . A 119 ILE H . 17767 1 1408 . 1 1 119 119 ILE HA H 1 5.240 0.001 . 1 . . . A 119 ILE HA . 17767 1 1409 . 1 1 119 119 ILE HB H 1 1.660 0.001 . 1 . . . A 119 ILE HB . 17767 1 1410 . 1 1 119 119 ILE HG12 H 1 1.470 0.001 . 1 . . . A 119 ILE HG12 . 17767 1 1411 . 1 1 119 119 ILE HG13 H 1 1.140 0.001 . 1 . . . A 119 ILE HG13 . 17767 1 1412 . 1 1 119 119 ILE HG21 H 1 0.710 0.001 . 1 . . . A 119 ILE HG21 . 17767 1 1413 . 1 1 119 119 ILE HG22 H 1 0.710 0.001 . 1 . . . A 119 ILE HG22 . 17767 1 1414 . 1 1 119 119 ILE HG23 H 1 0.710 0.001 . 1 . . . A 119 ILE HG23 . 17767 1 1415 . 1 1 119 119 ILE HD11 H 1 0.810 0.001 . 1 . . . A 119 ILE HD11 . 17767 1 1416 . 1 1 119 119 ILE HD12 H 1 0.810 0.001 . 1 . . . A 119 ILE HD12 . 17767 1 1417 . 1 1 119 119 ILE HD13 H 1 0.810 0.001 . 1 . . . A 119 ILE HD13 . 17767 1 1418 . 1 1 119 119 ILE C C 13 175.900 0.03 . 1 . . . A 119 ILE C . 17767 1 1419 . 1 1 119 119 ILE CA C 13 59.340 0.03 . 1 . . . A 119 ILE CA . 17767 1 1420 . 1 1 119 119 ILE CB C 13 39.550 0.03 . 1 . . . A 119 ILE CB . 17767 1 1421 . 1 1 119 119 ILE CG1 C 13 27.640 0.03 . 1 . . . A 119 ILE CG1 . 17767 1 1422 . 1 1 119 119 ILE CG2 C 13 17.740 0.03 . 1 . . . A 119 ILE CG2 . 17767 1 1423 . 1 1 119 119 ILE CD1 C 13 13.190 0.03 . 1 . . . A 119 ILE CD1 . 17767 1 1424 . 1 1 119 119 ILE N N 15 124.980 0.01 . 1 . . . A 119 ILE N . 17767 1 1425 . 1 1 120 120 ARG H H 1 9.400 0.001 . 1 . . . A 120 ARG H . 17767 1 1426 . 1 1 120 120 ARG HA H 1 5.040 0.001 . 1 . . . A 120 ARG HA . 17767 1 1427 . 1 1 120 120 ARG HB2 H 1 1.910 0.001 . 2 . . . A 120 ARG HB2 . 17767 1 1428 . 1 1 120 120 ARG HB3 H 1 1.590 0.001 . 2 . . . A 120 ARG HB3 . 17767 1 1429 . 1 1 120 120 ARG HG2 H 1 1.470 0.001 . 2 . . . A 120 ARG HG2 . 17767 1 1430 . 1 1 120 120 ARG HG3 H 1 1.590 0.001 . 2 . . . A 120 ARG HG3 . 17767 1 1431 . 1 1 120 120 ARG HD2 H 1 3.140 0.001 . 2 . . . A 120 ARG HD2 . 17767 1 1432 . 1 1 120 120 ARG HD3 H 1 2.920 0.001 . 2 . . . A 120 ARG HD3 . 17767 1 1433 . 1 1 120 120 ARG C C 13 175.300 0.03 . 1 . . . A 120 ARG C . 17767 1 1434 . 1 1 120 120 ARG CA C 13 54.990 0.03 . 1 . . . A 120 ARG CA . 17767 1 1435 . 1 1 120 120 ARG CB C 13 34.760 0.03 . 1 . . . A 120 ARG CB . 17767 1 1436 . 1 1 120 120 ARG CG C 13 27.720 0.03 . 1 . . . A 120 ARG CG . 17767 1 1437 . 1 1 120 120 ARG CD C 13 45.330 0.03 . 1 . . . A 120 ARG CD . 17767 1 1438 . 1 1 120 120 ARG N N 15 126.110 0.01 . 1 . . . A 120 ARG N . 17767 1 1439 . 1 1 121 121 ARG H H 1 9.110 0.001 . 1 . . . A 121 ARG H . 17767 1 1440 . 1 1 121 121 ARG HA H 1 5.350 0.001 . 1 . . . A 121 ARG HA . 17767 1 1441 . 1 1 121 121 ARG HB2 H 1 1.890 0.001 . 2 . . . A 121 ARG HB2 . 17767 1 1442 . 1 1 121 121 ARG HB3 H 1 1.090 0.001 . 2 . . . A 121 ARG HB3 . 17767 1 1443 . 1 1 121 121 ARG HG2 H 1 1.370 0.001 . 2 . . . A 121 ARG HG2 . 17767 1 1444 . 1 1 121 121 ARG HG3 H 1 1.490 0.001 . 2 . . . A 121 ARG HG3 . 17767 1 1445 . 1 1 121 121 ARG HD2 H 1 3.290 0.001 . 2 . . . A 121 ARG HD2 . 17767 1 1446 . 1 1 121 121 ARG C C 13 175.020 0.03 . 1 . . . A 121 ARG C . 17767 1 1447 . 1 1 121 121 ARG CA C 13 55.250 0.03 . 1 . . . A 121 ARG CA . 17767 1 1448 . 1 1 121 121 ARG CB C 13 31.830 0.03 . 1 . . . A 121 ARG CB . 17767 1 1449 . 1 1 121 121 ARG CG C 13 28.590 0.03 . 1 . . . A 121 ARG CG . 17767 1 1450 . 1 1 121 121 ARG CD C 13 42.870 0.03 . 1 . . . A 121 ARG CD . 17767 1 1451 . 1 1 121 121 ARG N N 15 126.600 0.01 . 1 . . . A 121 ARG N . 17767 1 1452 . 1 1 122 122 SER H H 1 9.290 0.001 . 1 . . . A 122 SER H . 17767 1 1453 . 1 1 122 122 SER HA H 1 5.730 0.001 . 1 . . . A 122 SER HA . 17767 1 1454 . 1 1 122 122 SER HB2 H 1 3.700 0.001 . 2 . . . A 122 SER HB2 . 17767 1 1455 . 1 1 122 122 SER HB3 H 1 3.870 0.001 . 2 . . . A 122 SER HB3 . 17767 1 1456 . 1 1 122 122 SER C C 13 173.010 0.03 . 1 . . . A 122 SER C . 17767 1 1457 . 1 1 122 122 SER CA C 13 58.100 0.03 . 1 . . . A 122 SER CA . 17767 1 1458 . 1 1 122 122 SER CB C 13 66.850 0.03 . 1 . . . A 122 SER CB . 17767 1 1459 . 1 1 122 122 SER N N 15 118.200 0.01 . 1 . . . A 122 SER N . 17767 1 1460 . 1 1 123 123 LYS H H 1 8.650 0.001 . 1 . . . A 123 LYS H . 17767 1 1461 . 1 1 123 123 LYS HA H 1 5.780 0.001 . 1 . . . A 123 LYS HA . 17767 1 1462 . 1 1 123 123 LYS HB2 H 1 2.000 0.001 . 2 . . . A 123 LYS HB2 . 17767 1 1463 . 1 1 123 123 LYS HG2 H 1 1.630 0.001 . 2 . . . A 123 LYS HG2 . 17767 1 1464 . 1 1 123 123 LYS HG3 H 1 1.520 0.001 . 2 . . . A 123 LYS HG3 . 17767 1 1465 . 1 1 123 123 LYS HD2 H 1 1.518 0.001 . 2 . . . A 123 LYS HD2 . 17767 1 1466 . 1 1 123 123 LYS HE2 H 1 2.590 0.001 . 2 . . . A 123 LYS HE2 . 17767 1 1467 . 1 1 123 123 LYS C C 13 175.600 0.03 . 1 . . . A 123 LYS C . 17767 1 1468 . 1 1 123 123 LYS CA C 13 54.130 0.03 . 1 . . . A 123 LYS CA . 17767 1 1469 . 1 1 123 123 LYS CB C 13 36.330 0.03 . 1 . . . A 123 LYS CB . 17767 1 1470 . 1 1 123 123 LYS CG C 13 24.740 0.03 . 1 . . . A 123 LYS CG . 17767 1 1471 . 1 1 123 123 LYS CD C 13 29.230 0.03 . 1 . . . A 123 LYS CD . 17767 1 1472 . 1 1 123 123 LYS CE C 13 41.630 0.03 . 1 . . . A 123 LYS CE . 17767 1 1473 . 1 1 123 123 LYS N N 15 120.480 0.01 . 1 . . . A 123 LYS N . 17767 1 1474 . 1 1 124 124 ARG H H 1 8.200 0.001 . 1 . . . A 124 ARG H . 17767 1 1475 . 1 1 124 124 ARG HA H 1 3.940 0.001 . 1 . . . A 124 ARG HA . 17767 1 1476 . 1 1 124 124 ARG HB2 H 1 1.380 0.001 . 2 . . . A 124 ARG HB2 . 17767 1 1477 . 1 1 124 124 ARG HB3 H 1 1.140 0.001 . 2 . . . A 124 ARG HB3 . 17767 1 1478 . 1 1 124 124 ARG HG2 H 1 0.780 0.001 . 2 . . . A 124 ARG HG2 . 17767 1 1479 . 1 1 124 124 ARG HD2 H 1 2.860 0.001 . 2 . . . A 124 ARG HD2 . 17767 1 1480 . 1 1 124 124 ARG HD3 H 1 2.990 0.001 . 2 . . . A 124 ARG HD3 . 17767 1 1481 . 1 1 124 124 ARG C C 13 176.500 0.03 . 1 . . . A 124 ARG C . 17767 1 1482 . 1 1 124 124 ARG CA C 13 56.900 0.03 . 1 . . . A 124 ARG CA . 17767 1 1483 . 1 1 124 124 ARG CB C 13 30.380 0.03 . 1 . . . A 124 ARG CB . 17767 1 1484 . 1 1 124 124 ARG CG C 13 27.720 0.03 . 1 . . . A 124 ARG CG . 17767 1 1485 . 1 1 124 124 ARG CD C 13 43.560 0.03 . 1 . . . A 124 ARG CD . 17767 1 1486 . 1 1 124 124 ARG N N 15 124.980 0.01 . 1 . . . A 124 ARG N . 17767 1 1487 . 1 1 125 125 VAL H H 1 8.240 0.001 . 1 . . . A 125 VAL H . 17767 1 1488 . 1 1 125 125 VAL HA H 1 4.020 0.001 . 1 . . . A 125 VAL HA . 17767 1 1489 . 1 1 125 125 VAL HB H 1 2.000 0.001 . 1 . . . A 125 VAL HB . 17767 1 1490 . 1 1 125 125 VAL HG11 H 1 0.800 0.001 . 2 . . . A 125 VAL HG11 . 17767 1 1491 . 1 1 125 125 VAL HG12 H 1 0.800 0.001 . 2 . . . A 125 VAL HG12 . 17767 1 1492 . 1 1 125 125 VAL HG13 H 1 0.800 0.001 . 2 . . . A 125 VAL HG13 . 17767 1 1493 . 1 1 125 125 VAL HG21 H 1 0.930 0.001 . 2 . . . A 125 VAL HG21 . 17767 1 1494 . 1 1 125 125 VAL HG22 H 1 0.930 0.001 . 2 . . . A 125 VAL HG22 . 17767 1 1495 . 1 1 125 125 VAL HG23 H 1 0.930 0.001 . 2 . . . A 125 VAL HG23 . 17767 1 1496 . 1 1 125 125 VAL CA C 13 64.110 0.03 . 1 . . . A 125 VAL CA . 17767 1 1497 . 1 1 125 125 VAL CB C 13 33.180 0.03 . 1 . . . A 125 VAL CB . 17767 1 1498 . 1 1 125 125 VAL CG1 C 13 20.630 0.03 . 1 . . . A 125 VAL CG1 . 17767 1 1499 . 1 1 125 125 VAL CG2 C 13 21.940 0.03 . 1 . . . A 125 VAL CG2 . 17767 1 1500 . 1 1 125 125 VAL N N 15 128.530 0.01 . 1 . . . A 125 VAL N . 17767 1 stop_ save_