data_19843 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19843 _Entry.Title ; Solution NMR structure of the ternary complex of human ileal bile acid-binding protein with glycocholate and glycochenodeoxycholate ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-03-07 _Entry.Accession_date 2014-03-07 _Entry.Last_release_date 2014-05-05 _Entry.Original_release_date 2014-05-05 _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 . _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 Gergo Horvath . . . 19843 2 Orsolya Egyed . . . 19843 3 Akos Bencsura . . . 19843 4 Agnes Simon . . . 19843 5 Gregory Tochtrop . P. . 19843 6 Gergory DeKoster . T. . 19843 7 Douglas Covey . F. . 19843 8 David Cistola . P. . 19843 9 Orsolya Toke . . . 19843 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' . 19843 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'lipid-binding proteins' . 19843 'orthogonal beta sheets' . 19843 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19843 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 541 19843 '15N chemical shifts' 139 19843 '1H chemical shifts' 884 19843 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 . . 2014-05-05 2014-03-07 original author . 19843 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MM3 'BMRB Entry Tracking System' 19843 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 19843 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution NMR structure of the ternary complex of human ileal bile acid-binding protein with glycocholate and glycochenodeoxycholate' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Gergo Horvath . . . 19843 1 2 Orsolya Egyed . . . 19843 1 3 Akos Bencsura . . . 19843 1 4 Agnes Simon . . . 19843 1 5 Gregory Tochtrop . P. . 19843 1 6 Gergory DeKoster . T. . 19843 1 7 Douglas Covey . F. . 19843 1 8 David Cistola . P. . 19843 1 9 Orsolya Toke . . . 19843 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 19843 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16411748 _Citation.Full_citation . _Citation.Title 'Determinants of cooperativity and site selectivity in human ileal bile acid binding protein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 45 _Citation.Journal_issue 3 _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 727 _Citation.Page_last 737 _Citation.Year 2006 _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 Orsolya Toke . . . 19843 2 2 John Monsey . D. . 19843 2 3 Gregory DeKoster . T. . 19843 2 4 Gregory Tochtrop . P. . 19843 2 5 Changguo Tang . . . 19843 2 6 David Cistola . P. . 19843 2 stop_ save_ save_citation_3 _Citation.Sf_category citations _Citation.Sf_framecode citation_3 _Citation.Entry_ID 19843 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15339188 _Citation.Full_citation . _Citation.Title 'A single hydroxyl group governs ligand site selectivity in human ileal bile acid binding protein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 126 _Citation.Journal_issue 35 _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 11024 _Citation.Page_last 11029 _Citation.Year 2004 _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 Gregory Tochtrop . P. . 19843 3 2 Gregory DeKoster . T. . 19843 3 3 Douglas Covey . F. . 19843 3 4 David Cistola . P. . 19843 3 stop_ save_ save_citation_4 _Citation.Sf_category citations _Citation.Sf_framecode citation_4 _Citation.Entry_ID 19843 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17432832 _Citation.Full_citation . _Citation.Title 'Kinetic mechanism of ligand binding in human ileal bile acid binding protein as determined by stopped-flow fluorescence analysis' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 46 _Citation.Journal_issue 18 _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 5427 _Citation.Page_last 5436 _Citation.Year 2007 _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 Orsolya Toke . . . 19843 4 2 John Monsey . . . 19843 4 3 David Cistola . P. . 19843 4 stop_ save_ save_citation_5 _Citation.Sf_category citations _Citation.Sf_framecode citation_5 _Citation.Entry_ID 19843 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22329738 _Citation.Full_citation . _Citation.Title 'Internal motions and exchange processes in human ileal bile acid binding protein as studied by backbone (15)N nuclear magnetic resonance spectroscopy' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 51 _Citation.Journal_issue 9 _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 1848 _Citation.Page_last 1861 _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 Gergo Horvath . . . 19843 5 2 Peter Kiraly . . . 19843 5 3 Gabor Tarkanyi . . . 19843 5 4 Orsolya Toke . . . 19843 5 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19843 _Assembly.ID 1 _Assembly.Name 'ternary complex of human ileal bile acid-binding protein with glycocholate and glycochenodeoxycholate' _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 entity_1 1 $entity_1 A . yes native no no . . . 19843 1 2 'GLYCOCHOLIC ACID' 2 $entity_GCH B . no native no no . . . 19843 1 3 'GLYCOCHENODEOXYCHOLIC ACID' 3 $entity_CHO C . no native no no . . . 19843 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 19843 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; AFTGKFEMESEKNYDEFMKL LGISSDVIEKARNFKIVTEV QQDGQDFTWSQHYSGGHTMT NKFTVGKESNIQTMGGKTFK ATVQMEGGKLVVNFPNYHQT SEIVGDKLVEVSTIGGVTYE RVSKRLA ; _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 127 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14258.153 _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 17220 . BABP . . . . . 100.00 127 100.00 100.00 3.63e-86 . . . . 19843 1 2 no PDB 1O1U . "Human Ileal Lipid-Binding Protein (Ilbp) In Free Form" . . . . . 99.21 127 100.00 100.00 2.35e-85 . . . . 19843 1 3 no PDB 1O1V . "Human Ileal Lipid-Binding Protein (Ilbp) In Complex With Cholyltaurine" . . . . . 99.21 127 100.00 100.00 2.35e-85 . . . . 19843 1 4 no PDB 2MM3 . "Solution Nmr Structure Of The Ternary Complex Of Human Ileal Bile Acid-binding Protein With Glycocholate And Glycochenodeoxycho" . . . . . 100.00 127 100.00 100.00 3.63e-86 . . . . 19843 1 5 no DBJ BAI46829 . "fatty acid binding protein 6, ileal [synthetic construct]" . . . . . 100.00 177 100.00 100.00 1.67e-86 . . . . 19843 1 6 no EMBL CAA62415 . "15kDa protein (I-15P), bile acid-binding protein (I-BABP) [Homo sapiens]" . . . . . 100.00 128 100.00 100.00 3.63e-86 . . . . 19843 1 7 no GB AAB82751 . "fatty acid binding protein 6 [Homo sapiens]" . . . . . 100.00 128 100.00 100.00 3.63e-86 . . . . 19843 1 8 no GB AAH22489 . "FABP6 protein [Homo sapiens]" . . . . . 100.00 128 98.43 98.43 4.06e-84 . . . . 19843 1 9 no GB ABA12611 . "ileal bile acid binding protein long isoform [Homo sapiens]" . . . . . 100.00 177 100.00 100.00 1.67e-86 . . . . 19843 1 10 no GB ADQ32819 . "fatty acid binding protein 6, ileal (gastrotropin) [synthetic construct]" . . . . . 100.00 128 98.43 98.43 4.06e-84 . . . . 19843 1 11 no GB AIC54371 . "FABP6, partial [synthetic construct]" . . . . . 100.00 128 98.43 98.43 4.06e-84 . . . . 19843 1 12 no REF NP_001035532 . "gastrotropin isoform 1 [Homo sapiens]" . . . . . 100.00 177 100.00 100.00 1.67e-86 . . . . 19843 1 13 no REF NP_001124430 . "gastrotropin isoform 1 [Homo sapiens]" . . . . . 100.00 177 100.00 100.00 1.67e-86 . . . . 19843 1 14 no REF NP_001436 . "gastrotropin isoform 2 [Homo sapiens]" . . . . . 100.00 128 100.00 100.00 3.63e-86 . . . . 19843 1 15 no REF XP_001083748 . "PREDICTED: gastrotropin isoform 1 [Macaca mulatta]" . . . . . 100.00 128 97.64 99.21 2.40e-84 . . . . 19843 1 16 no REF XP_001083965 . "PREDICTED: gastrotropin isoform 3 [Macaca mulatta]" . . . . . 100.00 151 97.64 99.21 2.06e-84 . . . . 19843 1 17 no SP P51161 . "RecName: Full=Gastrotropin; Short=GT; AltName: Full=Fatty acid-binding protein 6; AltName: Full=Ileal lipid-binding protein; Sh" . . . . . 100.00 128 100.00 100.00 3.63e-86 . . . . 19843 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 . 19843 1 2 . PHE . 19843 1 3 . THR . 19843 1 4 . GLY . 19843 1 5 . LYS . 19843 1 6 . PHE . 19843 1 7 . GLU . 19843 1 8 . MET . 19843 1 9 . GLU . 19843 1 10 . SER . 19843 1 11 . GLU . 19843 1 12 . LYS . 19843 1 13 . ASN . 19843 1 14 . TYR . 19843 1 15 . ASP . 19843 1 16 . GLU . 19843 1 17 . PHE . 19843 1 18 . MET . 19843 1 19 . LYS . 19843 1 20 . LEU . 19843 1 21 . LEU . 19843 1 22 . GLY . 19843 1 23 . ILE . 19843 1 24 . SER . 19843 1 25 . SER . 19843 1 26 . ASP . 19843 1 27 . VAL . 19843 1 28 . ILE . 19843 1 29 . GLU . 19843 1 30 . LYS . 19843 1 31 . ALA . 19843 1 32 . ARG . 19843 1 33 . ASN . 19843 1 34 . PHE . 19843 1 35 . LYS . 19843 1 36 . ILE . 19843 1 37 . VAL . 19843 1 38 . THR . 19843 1 39 . GLU . 19843 1 40 . VAL . 19843 1 41 . GLN . 19843 1 42 . GLN . 19843 1 43 . ASP . 19843 1 44 . GLY . 19843 1 45 . GLN . 19843 1 46 . ASP . 19843 1 47 . PHE . 19843 1 48 . THR . 19843 1 49 . TRP . 19843 1 50 . SER . 19843 1 51 . GLN . 19843 1 52 . HIS . 19843 1 53 . TYR . 19843 1 54 . SER . 19843 1 55 . GLY . 19843 1 56 . GLY . 19843 1 57 . HIS . 19843 1 58 . THR . 19843 1 59 . MET . 19843 1 60 . THR . 19843 1 61 . ASN . 19843 1 62 . LYS . 19843 1 63 . PHE . 19843 1 64 . THR . 19843 1 65 . VAL . 19843 1 66 . GLY . 19843 1 67 . LYS . 19843 1 68 . GLU . 19843 1 69 . SER . 19843 1 70 . ASN . 19843 1 71 . ILE . 19843 1 72 . GLN . 19843 1 73 . THR . 19843 1 74 . MET . 19843 1 75 . GLY . 19843 1 76 . GLY . 19843 1 77 . LYS . 19843 1 78 . THR . 19843 1 79 . PHE . 19843 1 80 . LYS . 19843 1 81 . ALA . 19843 1 82 . THR . 19843 1 83 . VAL . 19843 1 84 . GLN . 19843 1 85 . MET . 19843 1 86 . GLU . 19843 1 87 . GLY . 19843 1 88 . GLY . 19843 1 89 . LYS . 19843 1 90 . LEU . 19843 1 91 . VAL . 19843 1 92 . VAL . 19843 1 93 . ASN . 19843 1 94 . PHE . 19843 1 95 . PRO . 19843 1 96 . ASN . 19843 1 97 . TYR . 19843 1 98 . HIS . 19843 1 99 . GLN . 19843 1 100 . THR . 19843 1 101 . SER . 19843 1 102 . GLU . 19843 1 103 . ILE . 19843 1 104 . VAL . 19843 1 105 . GLY . 19843 1 106 . ASP . 19843 1 107 . LYS . 19843 1 108 . LEU . 19843 1 109 . VAL . 19843 1 110 . GLU . 19843 1 111 . VAL . 19843 1 112 . SER . 19843 1 113 . THR . 19843 1 114 . ILE . 19843 1 115 . GLY . 19843 1 116 . GLY . 19843 1 117 . VAL . 19843 1 118 . THR . 19843 1 119 . TYR . 19843 1 120 . GLU . 19843 1 121 . ARG . 19843 1 122 . VAL . 19843 1 123 . SER . 19843 1 124 . LYS . 19843 1 125 . ARG . 19843 1 126 . LEU . 19843 1 127 . ALA . 19843 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 19843 1 . PHE 2 2 19843 1 . THR 3 3 19843 1 . GLY 4 4 19843 1 . LYS 5 5 19843 1 . PHE 6 6 19843 1 . GLU 7 7 19843 1 . MET 8 8 19843 1 . GLU 9 9 19843 1 . SER 10 10 19843 1 . GLU 11 11 19843 1 . LYS 12 12 19843 1 . ASN 13 13 19843 1 . TYR 14 14 19843 1 . ASP 15 15 19843 1 . GLU 16 16 19843 1 . PHE 17 17 19843 1 . MET 18 18 19843 1 . LYS 19 19 19843 1 . LEU 20 20 19843 1 . LEU 21 21 19843 1 . GLY 22 22 19843 1 . ILE 23 23 19843 1 . SER 24 24 19843 1 . SER 25 25 19843 1 . ASP 26 26 19843 1 . VAL 27 27 19843 1 . ILE 28 28 19843 1 . GLU 29 29 19843 1 . LYS 30 30 19843 1 . ALA 31 31 19843 1 . ARG 32 32 19843 1 . ASN 33 33 19843 1 . PHE 34 34 19843 1 . LYS 35 35 19843 1 . ILE 36 36 19843 1 . VAL 37 37 19843 1 . THR 38 38 19843 1 . GLU 39 39 19843 1 . VAL 40 40 19843 1 . GLN 41 41 19843 1 . GLN 42 42 19843 1 . ASP 43 43 19843 1 . GLY 44 44 19843 1 . GLN 45 45 19843 1 . ASP 46 46 19843 1 . PHE 47 47 19843 1 . THR 48 48 19843 1 . TRP 49 49 19843 1 . SER 50 50 19843 1 . GLN 51 51 19843 1 . HIS 52 52 19843 1 . TYR 53 53 19843 1 . SER 54 54 19843 1 . GLY 55 55 19843 1 . GLY 56 56 19843 1 . HIS 57 57 19843 1 . THR 58 58 19843 1 . MET 59 59 19843 1 . THR 60 60 19843 1 . ASN 61 61 19843 1 . LYS 62 62 19843 1 . PHE 63 63 19843 1 . THR 64 64 19843 1 . VAL 65 65 19843 1 . GLY 66 66 19843 1 . LYS 67 67 19843 1 . GLU 68 68 19843 1 . SER 69 69 19843 1 . ASN 70 70 19843 1 . ILE 71 71 19843 1 . GLN 72 72 19843 1 . THR 73 73 19843 1 . MET 74 74 19843 1 . GLY 75 75 19843 1 . GLY 76 76 19843 1 . LYS 77 77 19843 1 . THR 78 78 19843 1 . PHE 79 79 19843 1 . LYS 80 80 19843 1 . ALA 81 81 19843 1 . THR 82 82 19843 1 . VAL 83 83 19843 1 . GLN 84 84 19843 1 . MET 85 85 19843 1 . GLU 86 86 19843 1 . GLY 87 87 19843 1 . GLY 88 88 19843 1 . LYS 89 89 19843 1 . LEU 90 90 19843 1 . VAL 91 91 19843 1 . VAL 92 92 19843 1 . ASN 93 93 19843 1 . PHE 94 94 19843 1 . PRO 95 95 19843 1 . ASN 96 96 19843 1 . TYR 97 97 19843 1 . HIS 98 98 19843 1 . GLN 99 99 19843 1 . THR 100 100 19843 1 . SER 101 101 19843 1 . GLU 102 102 19843 1 . ILE 103 103 19843 1 . VAL 104 104 19843 1 . GLY 105 105 19843 1 . ASP 106 106 19843 1 . LYS 107 107 19843 1 . LEU 108 108 19843 1 . VAL 109 109 19843 1 . GLU 110 110 19843 1 . VAL 111 111 19843 1 . SER 112 112 19843 1 . THR 113 113 19843 1 . ILE 114 114 19843 1 . GLY 115 115 19843 1 . GLY 116 116 19843 1 . VAL 117 117 19843 1 . THR 118 118 19843 1 . TYR 119 119 19843 1 . GLU 120 120 19843 1 . ARG 121 121 19843 1 . VAL 122 122 19843 1 . SER 123 123 19843 1 . LYS 124 124 19843 1 . ARG 125 125 19843 1 . LEU 126 126 19843 1 . ALA 127 127 19843 1 stop_ save_ save_entity_GCH _Entity.Sf_category entity _Entity.Sf_framecode entity_GCH _Entity.Entry_ID 19843 _Entity.ID 2 _Entity.BMRB_code GCH _Entity.Name entity_GCH _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID GCH _Entity.Nonpolymer_comp_label $chem_comp_GCH _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 465.623 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'GLYCOCHOLIC ACID' BMRB 19843 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'GLYCOCHOLIC ACID' BMRB 19843 2 GCH 'Three letter code' 19843 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GCH $chem_comp_GCH 19843 2 stop_ save_ save_entity_CHO _Entity.Sf_category entity _Entity.Sf_framecode entity_CHO _Entity.Entry_ID 19843 _Entity.ID 3 _Entity.BMRB_code CHO _Entity.Name entity_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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CHO _Entity.Nonpolymer_comp_label $chem_comp_CHO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 449.623 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'GLYCOCHENODEOXYCHOLIC ACID' BMRB 19843 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'GLYCOCHENODEOXYCHOLIC ACID' BMRB 19843 3 CHO 'Three letter code' 19843 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CHO $chem_comp_CHO 19843 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 19843 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19843 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 19843 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pMON5840 . . . . . . 19843 1 2 2 $entity_GCH . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19843 1 3 3 $entity_CHO . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19843 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GCH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GCH _Chem_comp.Entry_ID 19843 _Chem_comp.ID GCH _Chem_comp.Provenance PDB _Chem_comp.Name 'GLYCOCHOLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GCH _Chem_comp.PDB_code GCH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GCH _Chem_comp.Number_atoms_all 76 _Chem_comp.Number_atoms_nh 33 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms N-CHOLYLGLYCINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C26 H43 N O6' _Chem_comp.Formula_weight 465.623 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EIO _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C SMILES 'OpenEye OEToolkits' 1.5.0 19843 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 19843 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 19843 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 19843 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 19843 GCH O=C(O)CNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C SMILES ACDLabs 10.04 19843 GCH RFDAIACWWDREDC-FRVQLJSFSA-N InChIKey InChI 1.03 19843 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 19843 GCH N-[(3beta,5beta,7beta,9beta,12beta)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine 'SYSTEMATIC NAME' ACDLabs 10.04 19843 GCH stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . R 0 . . . 1 no no . . . . 0.298 . -2.898 . -4.787 . 0.563 -0.960 -6.700 1 . 19843 GCH O O O O . O . . N 0 . . . 1 no no . . . . 0.856 . -3.269 . -6.046 . 0.356 -2.315 -7.102 2 . 19843 GCH C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -0.167 . -1.448 . -4.834 . -0.690 -0.439 -5.995 3 . 19843 GCH C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . -0.886 . -0.998 . -3.548 . -0.468 1.011 -5.563 4 . 19843 GCH C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . -2.036 . -1.968 . -3.136 . 0.721 1.081 -4.604 5 . 19843 GCH C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -1.485 . -3.423 . -3.125 . 1.975 0.562 -5.311 6 . 19843 GCH C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -0.845 . -3.839 . -4.444 . 1.754 -0.888 -5.742 7 . 19843 GCH C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -2.464 . -1.641 . -1.685 . 0.943 2.531 -4.169 8 . 19843 GCH C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -1.368 . 0.464 . -3.668 . -1.723 1.530 -4.859 9 . 19843 GCH C8 C8 C8 C8 . C . . R 0 . . . 1 no no . . . . -2.613 . 0.662 . -4.535 . -2.008 0.673 -3.624 10 . 19843 GCH O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -2.224 . 0.567 . -5.908 . -2.214 -0.683 -4.022 11 . 19843 GCH C9 C9 C9 C9 . C . . R 0 . . . 1 no no . . . . -3.751 . -0.328 . -4.188 . -0.819 0.748 -2.665 12 . 19843 GCH C10 C10 C10 C10 . C . . S 0 . . . 1 no no . . . . -3.236 . -1.799 . -4.137 . 0.448 0.230 -3.362 13 . 19843 GCH C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . -4.395 . -2.803 . -3.900 . 1.657 0.257 -2.434 14 . 19843 GCH C12 C12 C12 C12 . C . . S 0 . . . 1 no no . . . . -5.561 . -2.638 . -4.894 . 1.380 -0.509 -1.130 15 . 19843 GCH C13 C13 C13 C13 . C . . R 0 . . . 1 no no . . . . -6.109 . -1.196 . -4.890 . 0.137 0.062 -0.483 16 . 19843 GCH C14 C14 C14 C14 . C . . S 0 . . . 1 no no . . . . -4.911 . -0.251 . -5.188 . -1.060 -0.132 -1.454 17 . 19843 GCH C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . -5.553 . 1.110 . -5.410 . -2.247 0.261 -0.567 18 . 19843 GCH C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . -6.894 . 0.778 . -6.066 . -1.896 -0.398 0.794 19 . 19843 GCH C17 C17 C17 C17 . C . . R 0 . . . 1 no no . . . . -7.045 . -0.770 . -6.070 . -0.357 -0.571 0.812 20 . 19843 GCH C18 C18 C18 C18 . C . . R 0 . . . 1 no no . . . . -8.531 . -1.235 . -6.123 . 0.243 0.150 2.019 21 . 19843 GCH C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . -8.645 . -2.743 . -6.367 . 1.767 0.024 1.983 22 . 19843 GCH C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . -9.300 . -0.469 . -7.236 . -0.290 -0.479 3.308 23 . 19843 GCH C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . -10.772 . -0.850 . -7.378 . 0.310 0.243 4.515 24 . 19843 GCH C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . -11.549 . 0.268 . -8.046 . -0.214 -0.376 5.784 25 . 19843 GCH N N N N . N . . N 0 . . . 1 no no . . . . -11.675 . 0.167 . -9.408 . 0.180 0.100 6.981 26 . 19843 GCH CA CA CA CA . C . . N 0 . . . 1 no no . . . . -12.575 . 1.040 . -10.148 . -0.329 -0.502 8.215 27 . 19843 GCH O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -11.993 . 1.221 . -7.402 . -0.992 -1.305 5.729 28 . 19843 GCH C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . -6.782 . -0.902 . -3.532 . 0.301 1.571 -0.291 29 . 19843 GCH O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -5.096 . -2.996 . -6.203 . 1.119 -1.884 -1.421 30 . 19843 GCH C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . -12.025 . 2.446 . -10.363 . 0.262 0.209 9.404 31 . 19843 GCH O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -13.008 . 3.355 . -10.540 . -0.065 -0.175 10.648 32 . 19843 GCH O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -10.847 . 2.766 . -10.405 . 1.031 1.126 9.238 33 . 19843 GCH H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 1.077 . -3.006 . -4.037 . 0.766 -0.347 -7.579 34 . 19843 GCH H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 1.723 . -2.794 . -6.089 . 1.168 -2.604 -7.542 35 . 19843 GCH H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 0.695 . -0.795 . -5.015 . -0.893 -1.053 -5.117 36 . 19843 GCH H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . -0.811 . -1.331 . -5.707 . -1.538 -0.490 -6.678 37 . 19843 GCH H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . -0.126 . -1.015 . -2.753 . -0.264 1.624 -6.441 38 . 19843 GCH H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -2.264 . -4.144 . -2.855 . 2.824 0.613 -4.629 39 . 19843 GCH H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -0.727 . -3.512 . -2.336 . 2.177 1.176 -6.189 40 . 19843 GCH H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -0.462 . -4.862 . -4.366 . 1.551 -1.502 -4.864 41 . 19843 GCH H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -1.580 . -3.868 . -5.255 . 2.648 -1.258 -6.245 42 . 19843 GCH H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -3.260 . -2.304 . -1.341 . 1.147 3.146 -5.045 43 . 19843 GCH H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -1.622 . -1.755 . -0.993 . 0.050 2.900 -3.665 44 . 19843 GCH H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -2.829 . -0.619 . -1.570 . 1.791 2.579 -3.486 45 . 19843 GCH H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . -0.549 . 1.077 . -4.068 . -2.571 1.477 -5.541 46 . 19843 GCH H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . -1.577 . 0.850 . -2.664 . -1.566 2.565 -4.554 47 . 19843 GCH H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . -2.966 . 1.689 . -4.384 . -2.903 1.044 -3.123 48 . 19843 GCH H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . -2.943 . 0.945 . -6.446 . -2.971 -0.686 -4.624 49 . 19843 GCH H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . -4.130 . -0.048 . -3.199 . -0.668 1.780 -2.346 50 . 19843 GCH H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . -2.860 . -2.026 . -5.143 . 0.265 -0.798 -3.673 51 . 19843 GCH H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . -4.015 . -3.824 . -4.009 . 2.507 -0.198 -2.942 52 . 19843 GCH H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . -4.775 . -2.716 . -2.878 . 1.900 1.292 -2.195 53 . 19843 GCH H40 H40 H40 H40 . H . . N 0 . . . 1 no no . . . . -6.338 . -3.356 . -4.624 . 2.238 -0.428 -0.463 54 . 19843 GCH H35 H35 H35 H35 . H . . N 0 . . . 1 no no . . . . -4.494 . -0.555 . -6.156 . -1.140 -1.176 -1.755 55 . 19843 GCH H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . -5.705 . 1.643 . -4.466 . -3.176 -0.145 -0.965 56 . 19843 GCH H34 H34 H34 H34 . H . . N 0 . . . 1 no no . . . . -4.951 . 1.757 . -6.057 . -2.310 1.344 -0.467 57 . 19843 GCH H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . -6.912 . 1.157 . -7.090 . -2.384 -1.369 0.875 58 . 19843 GCH H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . -7.699 . 1.265 . -5.505 . -2.210 0.248 1.614 59 . 19843 GCH H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . -6.587 . -1.127 . -6.997 . -0.097 -1.630 0.838 60 . 19843 GCH H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . -9.014 . -1.001 . -5.167 . -0.035 1.204 1.988 61 . 19843 GCH H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . -9.691 . -3.069 . -6.378 . 2.045 -1.029 2.015 62 . 19843 GCH H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . -8.192 . -3.026 . -7.323 . 2.147 0.473 1.065 63 . 19843 GCH H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . -8.162 . -3.319 . -5.581 . 2.195 0.539 2.843 64 . 19843 GCH H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . -9.254 . 0.603 . -7.027 . -1.376 -0.389 3.334 65 . 19843 GCH H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . -8.800 . -0.615 . -8.201 . -0.011 -1.532 3.340 66 . 19843 GCH H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . -10.874 . -1.771 . -7.959 . 1.396 0.153 4.489 67 . 19843 GCH H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . -11.233 . -1.025 . -6.400 . 0.032 1.297 4.484 68 . 19843 GCH H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . -11.358 . -0.678 . -9.871 . 0.803 0.843 7.026 69 . 19843 GCH H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -13.516 . 1.107 . -9.590 . -1.415 -0.412 8.241 70 . 19843 GCH H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . -12.759 . 0.586 . -11.124 . -0.051 -1.555 8.247 71 . 19843 GCH H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . -7.610 . -1.590 . -3.350 . 0.565 2.032 -1.243 72 . 19843 GCH H37 H37 H37 H37 . H . . N 0 . . . 1 no no . . . . -6.097 . -0.990 . -2.687 . -0.635 1.996 0.070 73 . 19843 GCH H38 H38 H38 H38 . H . . N 0 . . . 1 no no . . . . -7.202 . 0.104 . -3.491 . 1.091 1.761 0.435 74 . 19843 GCH H39 H39 H39 H39 . H . . N 0 . . . 1 no no . . . . -4.699 . -3.880 . -6.101 . 1.908 -2.231 -1.859 75 . 19843 GCH H43 H43 H43 H43 . H . . N 0 . . . 1 no no . . . . -12.581 . 4.247 . -10.649 . 0.314 0.281 11.411 76 . 19843 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 . 19843 GCH 2 . SING C C1 no N 2 . 19843 GCH 3 . SING C C5 no N 3 . 19843 GCH 4 . SING C H12 no N 4 . 19843 GCH 5 . SING O H1 no N 5 . 19843 GCH 6 . SING C1 C2 no N 6 . 19843 GCH 7 . SING C1 H10 no N 7 . 19843 GCH 8 . SING C1 H11 no N 8 . 19843 GCH 9 . SING C2 C3 no N 9 . 19843 GCH 10 . SING C2 C7 no N 10 . 19843 GCH 11 . SING C2 H9 no N 11 . 19843 GCH 12 . SING C3 C4 no N 12 . 19843 GCH 13 . SING C3 C6 no N 13 . 19843 GCH 14 . SING C3 C10 no N 14 . 19843 GCH 15 . SING C4 C5 no N 15 . 19843 GCH 16 . SING C4 H4 no N 16 . 19843 GCH 17 . SING C4 H5 no N 17 . 19843 GCH 18 . SING C5 H2 no N 18 . 19843 GCH 19 . SING C5 H3 no N 19 . 19843 GCH 20 . SING C6 H6 no N 20 . 19843 GCH 21 . SING C6 H7 no N 21 . 19843 GCH 22 . SING C6 H8 no N 22 . 19843 GCH 23 . SING C7 C8 no N 23 . 19843 GCH 24 . SING C7 H17 no N 24 . 19843 GCH 25 . SING C7 H18 no N 25 . 19843 GCH 26 . SING C8 O1 no N 26 . 19843 GCH 27 . SING C8 C9 no N 27 . 19843 GCH 28 . SING C8 H16 no N 28 . 19843 GCH 29 . SING O1 H13 no N 29 . 19843 GCH 30 . SING C9 C10 no N 30 . 19843 GCH 31 . SING C9 C14 no N 31 . 19843 GCH 32 . SING C9 H15 no N 32 . 19843 GCH 33 . SING C10 C11 no N 33 . 19843 GCH 34 . SING C10 H14 no N 34 . 19843 GCH 35 . SING C11 C12 no N 35 . 19843 GCH 36 . SING C11 H41 no N 36 . 19843 GCH 37 . SING C11 H42 no N 37 . 19843 GCH 38 . SING C12 C13 no N 38 . 19843 GCH 39 . SING C12 O3 no N 39 . 19843 GCH 40 . SING C12 H40 no N 40 . 19843 GCH 41 . SING C13 C14 no N 41 . 19843 GCH 42 . SING C13 C17 no N 42 . 19843 GCH 43 . SING C13 C23 no N 43 . 19843 GCH 44 . SING C14 C15 no N 44 . 19843 GCH 45 . SING C14 H35 no N 45 . 19843 GCH 46 . SING C15 C16 no N 46 . 19843 GCH 47 . SING C15 H33 no N 47 . 19843 GCH 48 . SING C15 H34 no N 48 . 19843 GCH 49 . SING C16 C17 no N 49 . 19843 GCH 50 . SING C16 H31 no N 50 . 19843 GCH 51 . SING C16 H32 no N 51 . 19843 GCH 52 . SING C17 C18 no N 52 . 19843 GCH 53 . SING C17 H30 no N 53 . 19843 GCH 54 . SING C18 C19 no N 54 . 19843 GCH 55 . SING C18 C20 no N 55 . 19843 GCH 56 . SING C18 H29 no N 56 . 19843 GCH 57 . SING C19 H19 no N 57 . 19843 GCH 58 . SING C19 H20 no N 58 . 19843 GCH 59 . SING C19 H21 no N 59 . 19843 GCH 60 . SING C20 C21 no N 60 . 19843 GCH 61 . SING C20 H27 no N 61 . 19843 GCH 62 . SING C20 H28 no N 62 . 19843 GCH 63 . SING C21 C22 no N 63 . 19843 GCH 64 . SING C21 H25 no N 64 . 19843 GCH 65 . SING C21 H26 no N 65 . 19843 GCH 66 . SING C22 N no N 66 . 19843 GCH 67 . DOUB C22 O2 no N 67 . 19843 GCH 68 . SING N CA no N 68 . 19843 GCH 69 . SING N H24 no N 69 . 19843 GCH 70 . SING CA C24 no N 70 . 19843 GCH 71 . SING CA H22 no N 71 . 19843 GCH 72 . SING CA H23 no N 72 . 19843 GCH 73 . SING C23 H36 no N 73 . 19843 GCH 74 . SING C23 H37 no N 74 . 19843 GCH 75 . SING C23 H38 no N 75 . 19843 GCH 76 . SING O3 H39 no N 76 . 19843 GCH 77 . SING C24 O4 no N 77 . 19843 GCH 78 . DOUB C24 O5 no N 78 . 19843 GCH 79 . SING O4 H43 no N 79 . 19843 GCH stop_ save_ save_chem_comp_CHO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CHO _Chem_comp.Entry_ID 19843 _Chem_comp.ID CHO _Chem_comp.Provenance PDB _Chem_comp.Name 'GLYCOCHENODEOXYCHOLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CHO _Chem_comp.PDB_code CHO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-12-21 _Chem_comp.Modified_date 2012-12-21 _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 75 _Chem_comp.Number_atoms_nh 32 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code 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 _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 Corina _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 . _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' 1.7.6 19843 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' 1.7.6 19843 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 3.370 19843 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 3.370 19843 CHO GHCZAUBVMUEKKP-GYPHWSFCSA-N InChIKey InChI 1.03 19843 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 19843 CHO O=C(O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C SMILES ACDLabs 12.01 19843 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)-10,13-dimethyl-3,7-bis(oxidanyl)-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' 1.7.6 19843 CHO N-[(3alpha,5beta,7beta,8alpha)-3,7-dihydroxy-24-oxocholan-24-yl]glycine 'SYSTEMATIC NAME' ACDLabs 12.01 19843 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 C1 C1 . C . . N 0 . . . 1 no no . . . . 45.572 . 29.682 . 1.925 . 5.382 -2.036 0.195 1 . 19843 CHO C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 44.611 . 29.347 . 0.787 . 5.839 -1.558 -1.184 2 . 19843 CHO C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . 43.218 . 28.976 . 1.313 . 6.771 -0.355 -1.024 3 . 19843 CHO O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 42.294 . 28.634 . 0.260 . 7.194 0.094 -2.313 4 . 19843 CHO C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 43.311 . 27.833 . 2.321 . 6.027 0.775 -0.310 5 . 19843 CHO C5 C5 C5 C5 . C . . S 0 . . . 1 no no . . . . 44.321 . 28.093 . 3.461 . 5.570 0.295 1.069 6 . 19843 CHO C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 44.397 . 26.864 . 4.348 . 4.825 1.427 1.780 7 . 19843 CHO C7 C7 C7 C7 . C . . R 0 . . . 1 no no . . . . 45.158 . 25.735 . 3.705 . 3.608 1.839 0.948 8 . 19843 CHO O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 44.644 . 24.652 . 3.366 . 4.040 2.286 -0.338 9 . 19843 CHO C8 C8 C8 C8 . C . . R 0 . . . 1 no no . . . . 46.589 . 26.126 . 3.406 . 2.673 0.640 0.785 10 . 19843 CHO C9 C9 C9 C9 . C . . S 0 . . . 1 no no . . . . 46.550 . 27.289 . 2.381 . 3.425 -0.492 0.066 11 . 19843 CHO C10 C10 C10 C10 . C . . S 0 . . . 1 no no . . . . 45.759 . 28.547 . 2.963 . 4.635 -0.905 0.905 12 . 19843 CHO C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 47.942 . 27.608 . 1.869 . 2.523 -1.696 -0.179 13 . 19843 CHO C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 48.753 . 26.384 . 1.389 . 1.249 -1.296 -0.943 14 . 19843 CHO C13 C13 C13 C13 . C . . R 0 . . . 1 no no . . . . 48.865 . 25.301 . 2.452 . 0.550 -0.228 -0.126 15 . 19843 CHO C14 C14 C14 C14 . C . . S 0 . . . 1 no no . . . . 47.423 . 24.951 . 2.851 . 1.485 1.011 -0.083 16 . 19843 CHO C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 47.597 . 23.711 . 3.694 . 0.552 2.085 0.486 17 . 19843 CHO C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 48.572 . 22.904 . 2.839 . -0.782 1.817 -0.263 18 . 19843 CHO C17 C17 C17 C17 . C . . R 0 . . . 1 no no . . . . 49.334 . 23.897 . 1.940 . -0.746 0.332 -0.703 19 . 19843 CHO C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 49.744 . 25.757 . 3.662 . 0.305 -0.741 1.294 20 . 19843 CHO C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 46.581 . 29.192 . 4.080 . 4.170 -1.384 2.282 21 . 19843 CHO C20 C20 C20 C20 . C . . R 0 . . . 1 no no . . . . 50.840 . 23.546 . 1.832 . -1.949 -0.420 -0.132 22 . 19843 CHO C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 51.632 . 24.521 . 0.931 . -1.918 -1.872 -0.613 23 . 19843 CHO C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 50.971 . 22.132 . 1.331 . -3.241 0.248 -0.608 24 . 19843 CHO C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . 52.376 . 21.602 . 1.345 . -4.440 -0.426 0.062 25 . 19843 CHO C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . 52.496 . 20.218 . 0.661 . -5.713 0.231 -0.406 26 . 19843 CHO O24 O24 O24 O24 . O . . N 0 . . . 1 no no . . . . 51.642 . 19.366 . 0.886 . -5.665 1.149 -1.198 27 . 19843 CHO N25 N25 N25 N25 . N . . N 0 . . . 1 no no . . . . 53.453 . 20.014 . -0.096 . -6.903 -0.200 0.055 28 . 19843 CHO C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . . . . . . . -8.140 0.439 -0.401 29 . 19843 CHO C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . . . . . . . -9.321 -0.225 0.259 30 . 19843 CHO OT1 OT1 OT1 OT1 . O . . N 0 . . . 1 no no . . . . . . . . . . -9.148 -1.138 1.031 31 . 19843 CHO OT2 OT2 OT2 OT2 . O . . N 0 . . . 1 no no . . . . . . . . . . -10.566 0.199 -0.011 32 . 19843 CHO H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 46.555 . 29.913 . 1.488 . 4.720 -2.895 0.081 33 . 19843 CHO H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 45.187 . 30.568 . 2.451 . 6.252 -2.325 0.786 34 . 19843 CHO H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 44.522 . 30.222 . 0.126 . 6.370 -2.364 -1.691 35 . 19843 CHO H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 45.015 . 28.497 . 0.217 . 4.969 -1.268 -1.774 36 . 19843 CHO H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 42.826 . 29.854 . 1.848 . 7.641 -0.645 -0.436 37 . 19843 CHO HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 41.451 . 28.413 . 0.637 . 7.674 -0.573 -2.823 38 . 19843 CHO H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . 42.317 . 27.680 . 2.766 . 6.692 1.632 -0.195 39 . 19843 CHO H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . 43.618 . 26.922 . 1.786 . 5.157 1.067 -0.899 40 . 19843 CHO H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 43.921 . 28.917 . 4.069 . 6.439 0.004 1.660 41 . 19843 CHO H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 44.899 . 27.138 . 5.288 . 4.495 1.084 2.761 42 . 19843 CHO H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 43.374 . 26.522 . 4.565 . 5.490 2.282 1.899 43 . 19843 CHO H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 45.444 . 25.331 . 4.687 . 3.079 2.646 1.455 44 . 19843 CHO HO7 HO7 HO7 HO7 . H . . N 0 . . . 1 no no . . . . 45.309 . 24.092 . 2.983 . 4.637 3.045 -0.311 45 . 19843 CHO H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 47.063 . 26.489 . 4.330 . 2.340 0.296 1.764 46 . 19843 CHO H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 45.965 . 26.931 . 1.521 . 3.774 -0.125 -0.899 47 . 19843 CHO H111 H111 H111 H111 . H . . N 0 . . . 0 no no . . . . 47.844 . 28.306 . 1.024 . 3.069 -2.439 -0.760 48 . 19843 CHO H112 H112 H112 H112 . H . . N 0 . . . 0 no no . . . . 48.503 . 28.092 . 2.682 . 2.241 -2.132 0.780 49 . 19843 CHO H121 H121 H121 H121 . H . . N 0 . . . 0 no no . . . . 48.258 . 25.959 . 0.504 . 1.514 -0.900 -1.923 50 . 19843 CHO H122 H122 H122 H122 . H . . N 0 . . . 0 no no . . . . 49.766 . 26.717 . 1.118 . 0.597 -2.162 -1.057 51 . 19843 CHO H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 46.920 . 24.631 . 1.927 . 1.817 1.274 -1.087 52 . 19843 CHO H151 H151 H151 H151 . H . . N 0 . . . 0 no no . . . . 48.026 . 23.950 . 4.678 . 0.423 1.955 1.561 53 . 19843 CHO H152 H152 H152 H152 . H . . N 0 . . . 0 no no . . . . 46.644 . 23.179 . 3.829 . 0.928 3.083 0.260 54 . 19843 CHO H161 H161 H161 H161 . H . . N 0 . . . 0 no no . . . . 49.279 . 22.364 . 3.485 . -1.627 1.989 0.404 55 . 19843 CHO H162 H162 H162 H162 . H . . N 0 . . . 0 no no . . . . 48.019 . 22.184 . 2.218 . -0.857 2.465 -1.137 56 . 19843 CHO H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 48.917 . 23.785 . 0.928 . -0.737 0.261 -1.791 57 . 19843 CHO H181 H181 H181 H181 . H . . N 0 . . . 0 no no . . . . 49.797 . 24.946 . 4.403 . 1.255 -1.022 1.748 58 . 19843 CHO H182 H182 H182 H182 . H . . N 0 . . . 0 no no . . . . 50.757 . 25.998 . 3.309 . -0.164 0.044 1.888 59 . 19843 CHO H183 H183 H183 H183 . H . . N 0 . . . 0 no no . . . . 49.296 . 26.648 . 4.125 . -0.352 -1.610 1.258 60 . 19843 CHO H191 H191 H191 H191 . H . . N 0 . . . 0 no no . . . . 46.766 . 28.453 . 4.873 . 5.035 -1.676 2.876 61 . 19843 CHO H192 H192 H192 H192 . H . . N 0 . . . 0 no no . . . . 47.541 . 29.542 . 3.673 . 3.637 -0.577 2.786 62 . 19843 CHO H193 H193 H193 H193 . H . . N 0 . . . 0 no no . . . . 46.027 . 30.046 . 4.497 . 3.505 -2.240 2.164 63 . 19843 CHO H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 51.270 . 23.596 . 2.843 . -1.908 -0.397 0.957 64 . 19843 CHO H211 H211 H211 H211 . H . . N 0 . . . 0 no no . . . . 52.688 . 24.215 . 0.899 . -1.890 -1.893 -1.702 65 . 19843 CHO H212 H212 H212 H212 . H . . N 0 . . . 0 no no . . . . 51.214 . 24.502 . -0.086 . -1.032 -2.368 -0.216 66 . 19843 CHO H213 H213 H213 H213 . H . . N 0 . . . 0 no no . . . . 51.558 . 25.540 . 1.339 . -2.811 -2.390 -0.263 67 . 19843 CHO H221 H221 H221 H221 . H . . N 0 . . . 0 no no . . . . 50.351 . 21.482 . 1.966 . -3.223 1.304 -0.342 68 . 19843 CHO H222 H222 H222 H222 . H . . N 0 . . . 0 no no . . . . 50.599 . 22.097 . 0.296 . -3.325 0.146 -1.690 69 . 19843 CHO H231 H231 H231 H231 . H . . N 0 . . . 0 no no . . . . 53.027 . 22.314 . 0.816 . -4.458 -1.483 -0.203 70 . 19843 CHO H232 H232 H232 H232 . H . . N 0 . . . 0 no no . . . . 52.707 . 21.509 . 2.390 . -4.356 -0.325 1.144 71 . 19843 CHO HN HN HN HN . H . . N 0 . . . 1 no no . . . . 54.389 . 20.116 . -0.432 . -6.941 -0.934 0.688 72 . 19843 CHO H261 H261 H261 H261 . H . . N 0 . . . 0 no no . . . . . . . . . . -8.122 1.496 -0.135 73 . 19843 CHO H262 H262 H262 H262 . H . . N 0 . . . 0 no no . . . . . . . . . . -8.224 0.338 -1.483 74 . 19843 CHO HOT HOT HOT HOT . H . . N 0 . . . 1 no no . . . . . . . . . . -11.292 -0.258 0.437 75 . 19843 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 . 19843 CHO 2 . SING C1 C10 no N 2 . 19843 CHO 3 . SING C1 H11 no N 3 . 19843 CHO 4 . SING C1 H12 no N 4 . 19843 CHO 5 . SING C2 C3 no N 5 . 19843 CHO 6 . SING C2 H21 no N 6 . 19843 CHO 7 . SING C2 H22 no N 7 . 19843 CHO 8 . SING C3 O3 no N 8 . 19843 CHO 9 . SING C3 C4 no N 9 . 19843 CHO 10 . SING C3 H3 no N 10 . 19843 CHO 11 . SING O3 HO3 no N 11 . 19843 CHO 12 . SING C4 C5 no N 12 . 19843 CHO 13 . SING C4 H41 no N 13 . 19843 CHO 14 . SING C4 H42 no N 14 . 19843 CHO 15 . SING C5 C6 no N 15 . 19843 CHO 16 . SING C5 C10 no N 16 . 19843 CHO 17 . SING C5 H5 no N 17 . 19843 CHO 18 . SING C6 C7 no N 18 . 19843 CHO 19 . SING C6 H61 no N 19 . 19843 CHO 20 . SING C6 H62 no N 20 . 19843 CHO 21 . SING C7 O7 no N 21 . 19843 CHO 22 . SING C7 C8 no N 22 . 19843 CHO 23 . SING C7 H7 no N 23 . 19843 CHO 24 . SING O7 HO7 no N 24 . 19843 CHO 25 . SING C8 C9 no N 25 . 19843 CHO 26 . SING C8 C14 no N 26 . 19843 CHO 27 . SING C8 H8 no N 27 . 19843 CHO 28 . SING C9 C10 no N 28 . 19843 CHO 29 . SING C9 C11 no N 29 . 19843 CHO 30 . SING C9 H9 no N 30 . 19843 CHO 31 . SING C10 C19 no N 31 . 19843 CHO 32 . SING C11 C12 no N 32 . 19843 CHO 33 . SING C11 H111 no N 33 . 19843 CHO 34 . SING C11 H112 no N 34 . 19843 CHO 35 . SING C12 C13 no N 35 . 19843 CHO 36 . SING C12 H121 no N 36 . 19843 CHO 37 . SING C12 H122 no N 37 . 19843 CHO 38 . SING C13 C14 no N 38 . 19843 CHO 39 . SING C13 C17 no N 39 . 19843 CHO 40 . SING C13 C18 no N 40 . 19843 CHO 41 . SING C14 C15 no N 41 . 19843 CHO 42 . SING C14 H14 no N 42 . 19843 CHO 43 . SING C15 C16 no N 43 . 19843 CHO 44 . SING C15 H151 no N 44 . 19843 CHO 45 . SING C15 H152 no N 45 . 19843 CHO 46 . SING C16 C17 no N 46 . 19843 CHO 47 . SING C16 H161 no N 47 . 19843 CHO 48 . SING C16 H162 no N 48 . 19843 CHO 49 . SING C17 C20 no N 49 . 19843 CHO 50 . SING C17 H17 no N 50 . 19843 CHO 51 . SING C18 H181 no N 51 . 19843 CHO 52 . SING C18 H182 no N 52 . 19843 CHO 53 . SING C18 H183 no N 53 . 19843 CHO 54 . SING C19 H191 no N 54 . 19843 CHO 55 . SING C19 H192 no N 55 . 19843 CHO 56 . SING C19 H193 no N 56 . 19843 CHO 57 . SING C20 C21 no N 57 . 19843 CHO 58 . SING C20 C22 no N 58 . 19843 CHO 59 . SING C20 H20 no N 59 . 19843 CHO 60 . SING C21 H211 no N 60 . 19843 CHO 61 . SING C21 H212 no N 61 . 19843 CHO 62 . SING C21 H213 no N 62 . 19843 CHO 63 . SING C22 C23 no N 63 . 19843 CHO 64 . SING C22 H221 no N 64 . 19843 CHO 65 . SING C22 H222 no N 65 . 19843 CHO 66 . SING C23 C24 no N 66 . 19843 CHO 67 . SING C23 H231 no N 67 . 19843 CHO 68 . SING C23 H232 no N 68 . 19843 CHO 69 . DOUB C24 O24 no N 69 . 19843 CHO 70 . SING C24 N25 no N 70 . 19843 CHO 71 . SING N25 C26 no N 71 . 19843 CHO 72 . SING N25 HN no N 72 . 19843 CHO 73 . SING C26 C27 no N 73 . 19843 CHO 74 . SING C26 H261 no N 74 . 19843 CHO 75 . SING C26 H262 no N 75 . 19843 CHO 76 . DOUB C27 OT1 no N 76 . 19843 CHO 77 . SING C27 OT2 no N 77 . 19843 CHO 78 . SING OT2 HOT no N 78 . 19843 CHO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19843 _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 'human ileal bile acid-binding protein' '[U-13C; U-15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 19843 1 2 'GLYCOCHOLIC ACID' 'natural abundance' . . 2 $entity_GCH . . 1.5 . . mM . . . . 19843 1 3 'GLYCOCHENODEOXYCHOLIC ACID' 'natural abundance' . . 3 $entity_CHO . . 1.5 . . mM . . . . 19843 1 4 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19843 1 5 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19843 1 6 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 19843 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19843 _Sample.ID 2 _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 'human ileal bile acid-binding protein' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 19843 2 2 'GLYCOCHOLIC ACID' [U-15N] . . 2 $entity_GCH . . 1.5 . . mM . . . . 19843 2 3 'GLYCOCHENODEOXYCHOLIC ACID' [U-15N] . . 3 $entity_CHO . . 1.5 . . mM . . . . 19843 2 4 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19843 2 5 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19843 2 6 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 19843 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 19843 _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 'human ileal bile acid-binding protein' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 19843 3 2 'GLYCOCHOLIC ACID' [1',2'-13C] . . 2 $entity_GCH . . 1.5 . . mM . . . . 19843 3 3 'GLYCOCHENODEOXYCHOLIC ACID' [1',2'-13C] . . 3 $entity_CHO . . 1.5 . . mM . . . . 19843 3 4 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19843 3 5 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19843 3 6 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 19843 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 19843 _Sample.ID 4 _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 'human ileal bile acid-binding protein' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 19843 4 2 'GLYCOCHOLIC ACID' [3,4-13C] . . 2 $entity_GCH . . 1.5 . . mM . . . . 19843 4 3 'GLYCOCHENODEOXYCHOLIC ACID' [3,4-13C] . . 3 $entity_CHO . . 1.5 . . mM . . . . 19843 4 4 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19843 4 5 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19843 4 6 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 19843 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 19843 _Sample.ID 5 _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 'human ileal bile acid-binding protein' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 19843 5 2 'GLYCOCHOLIC ACID' [23,24-13C] . . 2 $entity_GCH . . 1.5 . . mM . . . . 19843 5 3 'GLYCOCHENODEOXYCHOLIC ACID' [23,24-13C] . . 3 $entity_CHO . . 1.5 . . mM . . . . 19843 5 4 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19843 5 5 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19843 5 6 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 19843 5 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 19843 _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' 70 . mM 19843 1 pH 6.3 . pH 19843 1 pressure 1 . atm 19843 1 temperature 293 . K 19843 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 19843 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 19843 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection' 19843 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 19843 _Software.ID 2 _Software.Name Felix _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 19843 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19843 2 'peak picking' 19843 2 processing 19843 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 19843 _Software.ID 3 _Software.Name ARIA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 19843 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19843 3 'structure solution' 19843 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 19843 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Varian NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19843 _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 Varian 'Varian NMR System' . 600 . . . 19843 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 19843 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 5 CBCACOCAHA no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 6 HN(CO)CA no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 7 '3D CC-TOCSY-NNH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 8 '3D HCC-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 10 '2D CG(CB)HB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 11 '2D CG(CD)HD' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 12 '2D CG(CDCE)HE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 13 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 14 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 15 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 16 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 17 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 18 '3D NH-NH NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 19 '3D MET-MET NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 20 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 21 '2D 15N-edited NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 22 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 23 '2D 13C-edited NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 24 '2D 1H-13C HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 25 '2D 13C-edited NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 26 '2D 1H-13C HSQC' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 1 27 '2D 13C-edited NOESY' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19843 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 19843 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.251449530 . . . . . . . . . 19843 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.00 . . . . . . . . . 19843 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 . . . . . . . . . 19843 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 19843 _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' . . . 19843 1 2 '3D HNCACB' . . . 19843 1 3 '3D CBCA(CO)NH' . . . 19843 1 4 '3D HNCO' . . . 19843 1 5 CBCACOCAHA . . . 19843 1 6 HN(CO)CA . . . 19843 1 7 '3D CC-TOCSY-NNH' . . . 19843 1 8 '3D HCC-TOCSY' . . . 19843 1 9 '3D HCCH-TOCSY' . . . 19843 1 10 '2D CG(CB)HB' . . . 19843 1 11 '2D CG(CD)HD' . . . 19843 1 12 '2D CG(CDCE)HE' . . . 19843 1 13 '2D 1H-13C HSQC aliphatic' . . . 19843 1 14 '2D 1H-13C HSQC aromatic' . . . 19843 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 4.298 0.003 . . . . . A 1 ALA HA . 19843 1 2 . 1 1 1 1 ALA HB1 H 1 1.65 0.003 . . . . . A 1 ALA HB1 . 19843 1 3 . 1 1 1 1 ALA HB2 H 1 1.65 0.003 . . . . . A 1 ALA HB2 . 19843 1 4 . 1 1 1 1 ALA HB3 H 1 1.65 0.003 . . . . . A 1 ALA HB3 . 19843 1 5 . 1 1 1 1 ALA CA C 13 52.238 0.03 . . . . . A 1 ALA CA . 19843 1 6 . 1 1 1 1 ALA CB C 13 19.77 0.03 . . . . . A 1 ALA CB . 19843 1 7 . 1 1 2 2 PHE H H 1 9.313 0.003 . . . . . A 2 PHE H . 19843 1 8 . 1 1 2 2 PHE HA H 1 4.29 0.003 . . . . . A 2 PHE HA . 19843 1 9 . 1 1 2 2 PHE HB2 H 1 3.318 0.003 . . . . . A 2 PHE HB2 . 19843 1 10 . 1 1 2 2 PHE HB3 H 1 3.175 0.003 . . . . . A 2 PHE HB3 . 19843 1 11 . 1 1 2 2 PHE HD1 H 1 7.49 0.003 . . . . . A 2 PHE HD1 . 19843 1 12 . 1 1 2 2 PHE HD2 H 1 7.49 0.003 . . . . . A 2 PHE HD2 . 19843 1 13 . 1 1 2 2 PHE HE1 H 1 7.265 0.003 . . . . . A 2 PHE HE1 . 19843 1 14 . 1 1 2 2 PHE HE2 H 1 7.265 0.003 . . . . . A 2 PHE HE2 . 19843 1 15 . 1 1 2 2 PHE HZ H 1 7.75 0.003 . . . . . A 2 PHE HZ . 19843 1 16 . 1 1 2 2 PHE C C 13 173.7 0.03 . . . . . A 2 PHE C . 19843 1 17 . 1 1 2 2 PHE CA C 13 60.231 0.03 . . . . . A 2 PHE CA . 19843 1 18 . 1 1 2 2 PHE CB C 13 41.5 0.03 . . . . . A 2 PHE CB . 19843 1 19 . 1 1 2 2 PHE CD1 C 13 131.717 0.03 . . . . . A 2 PHE CD1 . 19843 1 20 . 1 1 2 2 PHE CE1 C 13 131 0.03 . . . . . A 2 PHE CE1 . 19843 1 21 . 1 1 2 2 PHE CZ C 13 131.1 0.03 . . . . . A 2 PHE CZ . 19843 1 22 . 1 1 2 2 PHE N N 15 121.104 0.03 . . . . . A 2 PHE N . 19843 1 23 . 1 1 3 3 THR H H 1 7.116 0.003 . . . . . A 3 THR H . 19843 1 24 . 1 1 3 3 THR HA H 1 3.978 0.003 . . . . . A 3 THR HA . 19843 1 25 . 1 1 3 3 THR HB H 1 3.978 0.003 . . . . . A 3 THR HB . 19843 1 26 . 1 1 3 3 THR HG21 H 1 1.348 0.003 . . . . . A 3 THR HG21 . 19843 1 27 . 1 1 3 3 THR HG22 H 1 1.348 0.003 . . . . . A 3 THR HG22 . 19843 1 28 . 1 1 3 3 THR HG23 H 1 1.348 0.003 . . . . . A 3 THR HG23 . 19843 1 29 . 1 1 3 3 THR C C 13 175 0.03 . . . . . A 3 THR C . 19843 1 30 . 1 1 3 3 THR CA C 13 63.715 0.03 . . . . . A 3 THR CA . 19843 1 31 . 1 1 3 3 THR CB C 13 70.053 0.03 . . . . . A 3 THR CB . 19843 1 32 . 1 1 3 3 THR CG2 C 13 22.621 0.03 . . . . . A 3 THR CG2 . 19843 1 33 . 1 1 3 3 THR N N 15 112.612 0.03 . . . . . A 3 THR N . 19843 1 34 . 1 1 4 4 GLY H H 1 8.988 0.003 . . . . . A 4 GLY H . 19843 1 35 . 1 1 4 4 GLY HA2 H 1 3.786 0.003 . . . . . A 4 GLY HA2 . 19843 1 36 . 1 1 4 4 GLY HA3 H 1 3.895 0.003 . . . . . A 4 GLY HA3 . 19843 1 37 . 1 1 4 4 GLY C C 13 169.8 0.03 . . . . . A 4 GLY C . 19843 1 38 . 1 1 4 4 GLY CA C 13 45.46 0.03 . . . . . A 4 GLY CA . 19843 1 39 . 1 1 4 4 GLY N N 15 118.625 0.03 . . . . . A 4 GLY N . 19843 1 40 . 1 1 5 5 LYS H H 1 7.791 0.003 . . . . . A 5 LYS H . 19843 1 41 . 1 1 5 5 LYS HA H 1 5.15 0.003 . . . . . A 5 LYS HA . 19843 1 42 . 1 1 5 5 LYS HB2 H 1 1.502 0.003 . . . . . A 5 LYS HB2 . 19843 1 43 . 1 1 5 5 LYS HB3 H 1 1.596 0.003 . . . . . A 5 LYS HB3 . 19843 1 44 . 1 1 5 5 LYS HG2 H 1 1.33 0.003 . . . . . A 5 LYS HG2 . 19843 1 45 . 1 1 5 5 LYS HG3 H 1 1.139 0.003 . . . . . A 5 LYS HG3 . 19843 1 46 . 1 1 5 5 LYS HD2 H 1 1.529 0.003 . . . . . A 5 LYS HD2 . 19843 1 47 . 1 1 5 5 LYS HD3 H 1 1.529 0.003 . . . . . A 5 LYS HD3 . 19843 1 48 . 1 1 5 5 LYS HE2 H 1 2.719 0.003 . . . . . A 5 LYS HE2 . 19843 1 49 . 1 1 5 5 LYS HE3 H 1 2.719 0.003 . . . . . A 5 LYS HE3 . 19843 1 50 . 1 1 5 5 LYS C C 13 174.4 0.03 . . . . . A 5 LYS C . 19843 1 51 . 1 1 5 5 LYS CA C 13 55.042 0.03 . . . . . A 5 LYS CA . 19843 1 52 . 1 1 5 5 LYS CB C 13 35.7 0.03 . . . . . A 5 LYS CB . 19843 1 53 . 1 1 5 5 LYS CG C 13 26.2 0.03 . . . . . A 5 LYS CG . 19843 1 54 . 1 1 5 5 LYS CD C 13 29.657 0.03 . . . . . A 5 LYS CD . 19843 1 55 . 1 1 5 5 LYS CE C 13 41.728 0.03 . . . . . A 5 LYS CE . 19843 1 56 . 1 1 5 5 LYS N N 15 122.048 0.03 . . . . . A 5 LYS N . 19843 1 57 . 1 1 6 6 PHE H H 1 9.638 0.003 . . . . . A 6 PHE H . 19843 1 58 . 1 1 6 6 PHE HA H 1 5.521 0.003 . . . . . A 6 PHE HA . 19843 1 59 . 1 1 6 6 PHE HB2 H 1 2.68 0.003 . . . . . A 6 PHE HB2 . 19843 1 60 . 1 1 6 6 PHE HB3 H 1 2.68 0.003 . . . . . A 6 PHE HB3 . 19843 1 61 . 1 1 6 6 PHE HD1 H 1 6.867 0.003 . . . . . A 6 PHE HD1 . 19843 1 62 . 1 1 6 6 PHE HD2 H 1 6.867 0.003 . . . . . A 6 PHE HD2 . 19843 1 63 . 1 1 6 6 PHE C C 13 173.9 0.03 . . . . . A 6 PHE C . 19843 1 64 . 1 1 6 6 PHE CA C 13 55.674 0.03 . . . . . A 6 PHE CA . 19843 1 65 . 1 1 6 6 PHE CB C 13 43.26 0.03 . . . . . A 6 PHE CB . 19843 1 66 . 1 1 6 6 PHE CD2 C 13 132.3 0.03 . . . . . A 6 PHE CD2 . 19843 1 67 . 1 1 6 6 PHE N N 15 125.358 0.03 . . . . . A 6 PHE N . 19843 1 68 . 1 1 7 7 GLU H H 1 9.441 0.003 . . . . . A 7 GLU H . 19843 1 69 . 1 1 7 7 GLU HA H 1 5.15 0.003 . . . . . A 7 GLU HA . 19843 1 70 . 1 1 7 7 GLU HB2 H 1 2.126 0.003 . . . . . A 7 GLU HB2 . 19843 1 71 . 1 1 7 7 GLU HB3 H 1 1.955 0.003 . . . . . A 7 GLU HB3 . 19843 1 72 . 1 1 7 7 GLU C C 13 175.3 0.03 . . . . . A 7 GLU C . 19843 1 73 . 1 1 7 7 GLU CA C 13 54.803 0.03 . . . . . A 7 GLU CA . 19843 1 74 . 1 1 7 7 GLU CB C 13 35.3 0.03 . . . . . A 7 GLU CB . 19843 1 75 . 1 1 7 7 GLU N N 15 126.103 0.03 . . . . . A 7 GLU N . 19843 1 76 . 1 1 8 8 MET H H 1 8.162 0.003 . . . . . A 8 MET H . 19843 1 77 . 1 1 8 8 MET HA H 1 4.38 0.003 . . . . . A 8 MET HA . 19843 1 78 . 1 1 8 8 MET HB2 H 1 1.955 0.003 . . . . . A 8 MET HB2 . 19843 1 79 . 1 1 8 8 MET HB3 H 1 2.126 0.003 . . . . . A 8 MET HB3 . 19843 1 80 . 1 1 8 8 MET HG2 H 1 2.31 0.003 . . . . . A 8 MET HG2 . 19843 1 81 . 1 1 8 8 MET HG3 H 1 2.691 0.003 . . . . . A 8 MET HG3 . 19843 1 82 . 1 1 8 8 MET HE1 H 1 2.013 0.003 . . . . . A 8 MET HE1 . 19843 1 83 . 1 1 8 8 MET HE2 H 1 2.013 0.003 . . . . . A 8 MET HE2 . 19843 1 84 . 1 1 8 8 MET HE3 H 1 2.013 0.003 . . . . . A 8 MET HE3 . 19843 1 85 . 1 1 8 8 MET C C 13 173.7 0.03 . . . . . A 8 MET C . 19843 1 86 . 1 1 8 8 MET CA C 13 59.854 0.03 . . . . . A 8 MET CA . 19843 1 87 . 1 1 8 8 MET CB C 13 35.324 0.03 . . . . . A 8 MET CB . 19843 1 88 . 1 1 8 8 MET CG C 13 33.452 0.03 . . . . . A 8 MET CG . 19843 1 89 . 1 1 8 8 MET CE C 13 19.185 0.03 . . . . . A 8 MET CE . 19843 1 90 . 1 1 8 8 MET N N 15 131.059 0.03 . . . . . A 8 MET N . 19843 1 91 . 1 1 9 9 GLU H H 1 10.218 0.003 . . . . . A 9 GLU H . 19843 1 92 . 1 1 9 9 GLU HA H 1 4.641 0.003 . . . . . A 9 GLU HA . 19843 1 93 . 1 1 9 9 GLU HB2 H 1 2.064 0.003 . . . . . A 9 GLU HB2 . 19843 1 94 . 1 1 9 9 GLU HB3 H 1 2.292 0.003 . . . . . A 9 GLU HB3 . 19843 1 95 . 1 1 9 9 GLU HG2 H 1 2.184 0.003 . . . . . A 9 GLU HG2 . 19843 1 96 . 1 1 9 9 GLU HG3 H 1 2.184 0.003 . . . . . A 9 GLU HG3 . 19843 1 97 . 1 1 9 9 GLU C C 13 175.5 0.03 . . . . . A 9 GLU C . 19843 1 98 . 1 1 9 9 GLU CA C 13 56.8 0.03 . . . . . A 9 GLU CA . 19843 1 99 . 1 1 9 9 GLU CB C 13 33.66 0.03 . . . . . A 9 GLU CB . 19843 1 100 . 1 1 9 9 GLU CG C 13 36.68 0.03 . . . . . A 9 GLU CG . 19843 1 101 . 1 1 9 9 GLU N N 15 129.267 0.03 . . . . . A 9 GLU N . 19843 1 102 . 1 1 10 10 SER H H 1 8.473 0.003 . . . . . A 10 SER H . 19843 1 103 . 1 1 10 10 SER HA H 1 4.811 0.003 . . . . . A 10 SER HA . 19843 1 104 . 1 1 10 10 SER HB2 H 1 3.9 0.003 . . . . . A 10 SER HB2 . 19843 1 105 . 1 1 10 10 SER HB3 H 1 3.85 0.003 . . . . . A 10 SER HB3 . 19843 1 106 . 1 1 10 10 SER C C 13 171.1 0.03 . . . . . A 10 SER C . 19843 1 107 . 1 1 10 10 SER CA C 13 57.702 0.03 . . . . . A 10 SER CA . 19843 1 108 . 1 1 10 10 SER CB C 13 65.777 0.03 . . . . . A 10 SER CB . 19843 1 109 . 1 1 10 10 SER N N 15 116.706 0.03 . . . . . A 10 SER N . 19843 1 110 . 1 1 11 11 GLU H H 1 8.423 0.003 . . . . . A 11 GLU H . 19843 1 111 . 1 1 11 11 GLU HA H 1 5.392 0.003 . . . . . A 11 GLU HA . 19843 1 112 . 1 1 11 11 GLU HB2 H 1 2.237 0.003 . . . . . A 11 GLU HB2 . 19843 1 113 . 1 1 11 11 GLU HB3 H 1 2.345 0.003 . . . . . A 11 GLU HB3 . 19843 1 114 . 1 1 11 11 GLU HG2 H 1 2.283 0.003 . . . . . A 11 GLU HG2 . 19843 1 115 . 1 1 11 11 GLU HG3 H 1 2.283 0.003 . . . . . A 11 GLU HG3 . 19843 1 116 . 1 1 11 11 GLU C C 13 174.8 0.03 . . . . . A 11 GLU C . 19843 1 117 . 1 1 11 11 GLU CA C 13 54.711 0.03 . . . . . A 11 GLU CA . 19843 1 118 . 1 1 11 11 GLU CB C 13 31.779 0.03 . . . . . A 11 GLU CB . 19843 1 119 . 1 1 11 11 GLU CG C 13 34.048 0.03 . . . . . A 11 GLU CG . 19843 1 120 . 1 1 11 11 GLU N N 15 118.423 0.03 . . . . . A 11 GLU N . 19843 1 121 . 1 1 12 12 LYS H H 1 8.247 0.003 . . . . . A 12 LYS H . 19843 1 122 . 1 1 12 12 LYS HA H 1 4.617 0.003 . . . . . A 12 LYS HA . 19843 1 123 . 1 1 12 12 LYS HB2 H 1 1.503 0.003 . . . . . A 12 LYS HB2 . 19843 1 124 . 1 1 12 12 LYS HB3 H 1 1.685 0.003 . . . . . A 12 LYS HB3 . 19843 1 125 . 1 1 12 12 LYS HG2 H 1 1.344 0.003 . . . . . A 12 LYS HG2 . 19843 1 126 . 1 1 12 12 LYS HG3 H 1 1.344 0.003 . . . . . A 12 LYS HG3 . 19843 1 127 . 1 1 12 12 LYS HD2 H 1 1.62 0.003 . . . . . A 12 LYS HD2 . 19843 1 128 . 1 1 12 12 LYS HD3 H 1 1.62 0.003 . . . . . A 12 LYS HD3 . 19843 1 129 . 1 1 12 12 LYS HE2 H 1 2.886 0.003 . . . . . A 12 LYS HE2 . 19843 1 130 . 1 1 12 12 LYS HE3 H 1 2.886 0.003 . . . . . A 12 LYS HE3 . 19843 1 131 . 1 1 12 12 LYS C C 13 174.4 0.03 . . . . . A 12 LYS C . 19843 1 132 . 1 1 12 12 LYS CA C 13 56.185 0.03 . . . . . A 12 LYS CA . 19843 1 133 . 1 1 12 12 LYS CB C 13 37.424 0.03 . . . . . A 12 LYS CB . 19843 1 134 . 1 1 12 12 LYS CG C 13 25.105 0.03 . . . . . A 12 LYS CG . 19843 1 135 . 1 1 12 12 LYS CD C 13 29.436 0.03 . . . . . A 12 LYS CD . 19843 1 136 . 1 1 12 12 LYS CE C 13 41.255 0.03 . . . . . A 12 LYS CE . 19843 1 137 . 1 1 12 12 LYS N N 15 121.837 0.03 . . . . . A 12 LYS N . 19843 1 138 . 1 1 13 13 ASN H H 1 8.813 0.003 . . . . . A 13 ASN H . 19843 1 139 . 1 1 13 13 ASN HA H 1 4.691 0.003 . . . . . A 13 ASN HA . 19843 1 140 . 1 1 13 13 ASN HB2 H 1 3.615 0.003 . . . . . A 13 ASN HB2 . 19843 1 141 . 1 1 13 13 ASN HB3 H 1 3.151 0.003 . . . . . A 13 ASN HB3 . 19843 1 142 . 1 1 13 13 ASN HD21 H 1 7.817 0.003 . . . . . A 13 ASN HD21 . 19843 1 143 . 1 1 13 13 ASN HD22 H 1 7.173 0.003 . . . . . A 13 ASN HD22 . 19843 1 144 . 1 1 13 13 ASN C C 13 174.9 0.03 . . . . . A 13 ASN C . 19843 1 145 . 1 1 13 13 ASN CA C 13 54.18 0.03 . . . . . A 13 ASN CA . 19843 1 146 . 1 1 13 13 ASN CB C 13 36.8 0.03 . . . . . A 13 ASN CB . 19843 1 147 . 1 1 13 13 ASN N N 15 119.574 0.03 . . . . . A 13 ASN N . 19843 1 148 . 1 1 13 13 ASN ND2 N 15 114.69 0.03 . . . . . A 13 ASN ND2 . 19843 1 149 . 1 1 14 14 TYR H H 1 8.519 0.003 . . . . . A 14 TYR H . 19843 1 150 . 1 1 14 14 TYR HA H 1 4.27 0.003 . . . . . A 14 TYR HA . 19843 1 151 . 1 1 14 14 TYR HB2 H 1 3.2 0.003 . . . . . A 14 TYR HB2 . 19843 1 152 . 1 1 14 14 TYR HB3 H 1 3.034 0.003 . . . . . A 14 TYR HB3 . 19843 1 153 . 1 1 14 14 TYR HD1 H 1 7.255 0.003 . . . . . A 14 TYR HD1 . 19843 1 154 . 1 1 14 14 TYR HD2 H 1 7.255 0.003 . . . . . A 14 TYR HD2 . 19843 1 155 . 1 1 14 14 TYR HE1 H 1 6.766 0.003 . . . . . A 14 TYR HE1 . 19843 1 156 . 1 1 14 14 TYR HE2 H 1 6.766 0.003 . . . . . A 14 TYR HE2 . 19843 1 157 . 1 1 14 14 TYR C C 13 175.9 0.03 . . . . . A 14 TYR C . 19843 1 158 . 1 1 14 14 TYR CA C 13 63.201 0.03 . . . . . A 14 TYR CA . 19843 1 159 . 1 1 14 14 TYR CB C 13 40.046 0.03 . . . . . A 14 TYR CB . 19843 1 160 . 1 1 14 14 TYR CD2 C 13 134.5 0.03 . . . . . A 14 TYR CD2 . 19843 1 161 . 1 1 14 14 TYR CE2 C 13 118.5 0.03 . . . . . A 14 TYR CE2 . 19843 1 162 . 1 1 14 14 TYR N N 15 120.449 0.03 . . . . . A 14 TYR N . 19843 1 163 . 1 1 15 15 ASP H H 1 8.552 0.003 . . . . . A 15 ASP H . 19843 1 164 . 1 1 15 15 ASP HA H 1 3.8 0.003 . . . . . A 15 ASP HA . 19843 1 165 . 1 1 15 15 ASP HB2 H 1 2.696 0.003 . . . . . A 15 ASP HB2 . 19843 1 166 . 1 1 15 15 ASP HB3 H 1 2.533 0.003 . . . . . A 15 ASP HB3 . 19843 1 167 . 1 1 15 15 ASP C C 13 178.4 0.03 . . . . . A 15 ASP C . 19843 1 168 . 1 1 15 15 ASP CA C 13 59.536 0.03 . . . . . A 15 ASP CA . 19843 1 169 . 1 1 15 15 ASP CB C 13 41.3 0.03 . . . . . A 15 ASP CB . 19843 1 170 . 1 1 15 15 ASP N N 15 119.792 0.03 . . . . . A 15 ASP N . 19843 1 171 . 1 1 16 16 GLU H H 1 8.83 0.003 . . . . . A 16 GLU H . 19843 1 172 . 1 1 16 16 GLU HA H 1 3.938 0.003 . . . . . A 16 GLU HA . 19843 1 173 . 1 1 16 16 GLU HB2 H 1 1.974 0.003 . . . . . A 16 GLU HB2 . 19843 1 174 . 1 1 16 16 GLU HB3 H 1 1.974 0.003 . . . . . A 16 GLU HB3 . 19843 1 175 . 1 1 16 16 GLU HG2 H 1 2.382 0.003 . . . . . A 16 GLU HG2 . 19843 1 176 . 1 1 16 16 GLU HG3 H 1 2.382 0.003 . . . . . A 16 GLU HG3 . 19843 1 177 . 1 1 16 16 GLU C C 13 178.8 0.03 . . . . . A 16 GLU C . 19843 1 178 . 1 1 16 16 GLU CA C 13 59.153 0.03 . . . . . A 16 GLU CA . 19843 1 179 . 1 1 16 16 GLU CB C 13 30.009 0.03 . . . . . A 16 GLU CB . 19843 1 180 . 1 1 16 16 GLU CG C 13 36.893 0.03 . . . . . A 16 GLU CG . 19843 1 181 . 1 1 16 16 GLU N N 15 119.131 0.03 . . . . . A 16 GLU N . 19843 1 182 . 1 1 17 17 PHE H H 1 7.815 0.003 . . . . . A 17 PHE H . 19843 1 183 . 1 1 17 17 PHE HA H 1 4.083 0.003 . . . . . A 17 PHE HA . 19843 1 184 . 1 1 17 17 PHE HB2 H 1 3.009 0.003 . . . . . A 17 PHE HB2 . 19843 1 185 . 1 1 17 17 PHE HB3 H 1 2.878 0.003 . . . . . A 17 PHE HB3 . 19843 1 186 . 1 1 17 17 PHE HD1 H 1 6.71 0.003 . . . . . A 17 PHE HD1 . 19843 1 187 . 1 1 17 17 PHE HD2 H 1 6.71 0.003 . . . . . A 17 PHE HD2 . 19843 1 188 . 1 1 17 17 PHE HZ H 1 7.22 0.003 . . . . . A 17 PHE HZ . 19843 1 189 . 1 1 17 17 PHE C C 13 176.5 0.03 . . . . . A 17 PHE C . 19843 1 190 . 1 1 17 17 PHE CA C 13 62.14 0.03 . . . . . A 17 PHE CA . 19843 1 191 . 1 1 17 17 PHE CB C 13 41.595 0.03 . . . . . A 17 PHE CB . 19843 1 192 . 1 1 17 17 PHE CD2 C 13 131.4 0.03 . . . . . A 17 PHE CD2 . 19843 1 193 . 1 1 17 17 PHE CZ C 13 129.1 0.03 . . . . . A 17 PHE CZ . 19843 1 194 . 1 1 17 17 PHE N N 15 120.758 0.03 . . . . . A 17 PHE N . 19843 1 195 . 1 1 18 18 MET H H 1 8.412 0.003 . . . . . A 18 MET H . 19843 1 196 . 1 1 18 18 MET HA H 1 3.966 0.003 . . . . . A 18 MET HA . 19843 1 197 . 1 1 18 18 MET HB2 H 1 1.523 0.003 . . . . . A 18 MET HB2 . 19843 1 198 . 1 1 18 18 MET HB3 H 1 1.212 0.003 . . . . . A 18 MET HB3 . 19843 1 199 . 1 1 18 18 MET HG2 H 1 2.117 0.003 . . . . . A 18 MET HG2 . 19843 1 200 . 1 1 18 18 MET HG3 H 1 1.833 0.003 . . . . . A 18 MET HG3 . 19843 1 201 . 1 1 18 18 MET HE1 H 1 1.693 0.003 . . . . . A 18 MET HE1 . 19843 1 202 . 1 1 18 18 MET HE2 H 1 1.693 0.003 . . . . . A 18 MET HE2 . 19843 1 203 . 1 1 18 18 MET HE3 H 1 1.693 0.003 . . . . . A 18 MET HE3 . 19843 1 204 . 1 1 18 18 MET C C 13 178.5 0.03 . . . . . A 18 MET C . 19843 1 205 . 1 1 18 18 MET CA C 13 56.848 0.03 . . . . . A 18 MET CA . 19843 1 206 . 1 1 18 18 MET CB C 13 31.757 0.03 . . . . . A 18 MET CB . 19843 1 207 . 1 1 18 18 MET CG C 13 33.577 0.03 . . . . . A 18 MET CG . 19843 1 208 . 1 1 18 18 MET CE C 13 19.296 0.03 . . . . . A 18 MET CE . 19843 1 209 . 1 1 18 18 MET N N 15 117.491 0.03 . . . . . A 18 MET N . 19843 1 210 . 1 1 19 19 LYS H H 1 7.085 0.003 . . . . . A 19 LYS H . 19843 1 211 . 1 1 19 19 LYS HA H 1 3.94 0.003 . . . . . A 19 LYS HA . 19843 1 212 . 1 1 19 19 LYS HB2 H 1 1.769 0.003 . . . . . A 19 LYS HB2 . 19843 1 213 . 1 1 19 19 LYS HB3 H 1 1.769 0.003 . . . . . A 19 LYS HB3 . 19843 1 214 . 1 1 19 19 LYS HG2 H 1 1.52 0.003 . . . . . A 19 LYS HG2 . 19843 1 215 . 1 1 19 19 LYS HG3 H 1 1.286 0.003 . . . . . A 19 LYS HG3 . 19843 1 216 . 1 1 19 19 LYS HD2 H 1 1.635 0.003 . . . . . A 19 LYS HD2 . 19843 1 217 . 1 1 19 19 LYS HD3 H 1 1.635 0.003 . . . . . A 19 LYS HD3 . 19843 1 218 . 1 1 19 19 LYS HE2 H 1 2.903 0.003 . . . . . A 19 LYS HE2 . 19843 1 219 . 1 1 19 19 LYS HE3 H 1 2.903 0.003 . . . . . A 19 LYS HE3 . 19843 1 220 . 1 1 19 19 LYS C C 13 180.3 0.03 . . . . . A 19 LYS C . 19843 1 221 . 1 1 19 19 LYS CA C 13 59.579 0.03 . . . . . A 19 LYS CA . 19843 1 222 . 1 1 19 19 LYS CB C 13 32.527 0.03 . . . . . A 19 LYS CB . 19843 1 223 . 1 1 19 19 LYS CG C 13 25.3 0.03 . . . . . A 19 LYS CG . 19843 1 224 . 1 1 19 19 LYS CD C 13 29.672 0.03 . . . . . A 19 LYS CD . 19843 1 225 . 1 1 19 19 LYS CE C 13 41.912 0.03 . . . . . A 19 LYS CE . 19843 1 226 . 1 1 19 19 LYS N N 15 118.604 0.03 . . . . . A 19 LYS N . 19843 1 227 . 1 1 20 20 LEU H H 1 7.252 0.003 . . . . . A 20 LEU H . 19843 1 228 . 1 1 20 20 LEU HA H 1 3.978 0.003 . . . . . A 20 LEU HA . 19843 1 229 . 1 1 20 20 LEU HB2 H 1 1.734 0.003 . . . . . A 20 LEU HB2 . 19843 1 230 . 1 1 20 20 LEU HB3 H 1 1.286 0.003 . . . . . A 20 LEU HB3 . 19843 1 231 . 1 1 20 20 LEU HG H 1 1.719 0.003 . . . . . A 20 LEU HG . 19843 1 232 . 1 1 20 20 LEU HD11 H 1 0.83 0.003 . . . . . A 20 LEU HD11 . 19843 1 233 . 1 1 20 20 LEU HD12 H 1 0.83 0.003 . . . . . A 20 LEU HD12 . 19843 1 234 . 1 1 20 20 LEU HD13 H 1 0.83 0.003 . . . . . A 20 LEU HD13 . 19843 1 235 . 1 1 20 20 LEU HD21 H 1 0.922 0.003 . . . . . A 20 LEU HD21 . 19843 1 236 . 1 1 20 20 LEU HD22 H 1 0.922 0.003 . . . . . A 20 LEU HD22 . 19843 1 237 . 1 1 20 20 LEU HD23 H 1 0.922 0.003 . . . . . A 20 LEU HD23 . 19843 1 238 . 1 1 20 20 LEU C C 13 178 0.03 . . . . . A 20 LEU C . 19843 1 239 . 1 1 20 20 LEU CA C 13 57.33 0.03 . . . . . A 20 LEU CA . 19843 1 240 . 1 1 20 20 LEU CB C 13 41.995 0.03 . . . . . A 20 LEU CB . 19843 1 241 . 1 1 20 20 LEU CG C 13 26.997 0.03 . . . . . A 20 LEU CG . 19843 1 242 . 1 1 20 20 LEU CD1 C 13 23.04 0.03 . . . . . A 20 LEU CD1 . 19843 1 243 . 1 1 20 20 LEU CD2 C 13 26.236 0.03 . . . . . A 20 LEU CD2 . 19843 1 244 . 1 1 20 20 LEU N N 15 124.606 0.03 . . . . . A 20 LEU N . 19843 1 245 . 1 1 21 21 LEU H H 1 7.72 0.003 . . . . . A 21 LEU H . 19843 1 246 . 1 1 21 21 LEU HA H 1 3.745 0.003 . . . . . A 21 LEU HA . 19843 1 247 . 1 1 21 21 LEU HB2 H 1 1.51 0.003 . . . . . A 21 LEU HB2 . 19843 1 248 . 1 1 21 21 LEU HB3 H 1 1.107 0.003 . . . . . A 21 LEU HB3 . 19843 1 249 . 1 1 21 21 LEU HG H 1 1.39 0.003 . . . . . A 21 LEU HG . 19843 1 250 . 1 1 21 21 LEU HD11 H 1 0.768 0.003 . . . . . A 21 LEU HD11 . 19843 1 251 . 1 1 21 21 LEU HD12 H 1 0.768 0.003 . . . . . A 21 LEU HD12 . 19843 1 252 . 1 1 21 21 LEU HD13 H 1 0.768 0.003 . . . . . A 21 LEU HD13 . 19843 1 253 . 1 1 21 21 LEU HD21 H 1 0.752 0.003 . . . . . A 21 LEU HD21 . 19843 1 254 . 1 1 21 21 LEU HD22 H 1 0.752 0.003 . . . . . A 21 LEU HD22 . 19843 1 255 . 1 1 21 21 LEU HD23 H 1 0.752 0.003 . . . . . A 21 LEU HD23 . 19843 1 256 . 1 1 21 21 LEU C C 13 175.9 0.03 . . . . . A 21 LEU C . 19843 1 257 . 1 1 21 21 LEU CA C 13 55.37 0.03 . . . . . A 21 LEU CA . 19843 1 258 . 1 1 21 21 LEU CB C 13 43.021 0.03 . . . . . A 21 LEU CB . 19843 1 259 . 1 1 21 21 LEU CG C 13 26.248 0.03 . . . . . A 21 LEU CG . 19843 1 260 . 1 1 21 21 LEU CD1 C 13 26.1 0.03 . . . . . A 21 LEU CD1 . 19843 1 261 . 1 1 21 21 LEU CD2 C 13 26.6 0.03 . . . . . A 21 LEU CD2 . 19843 1 262 . 1 1 21 21 LEU N N 15 121.068 0.03 . . . . . A 21 LEU N . 19843 1 263 . 1 1 22 22 GLY H H 1 7.39 0.003 . . . . . A 22 GLY H . 19843 1 264 . 1 1 22 22 GLY HA2 H 1 3.525 0.003 . . . . . A 22 GLY HA2 . 19843 1 265 . 1 1 22 22 GLY HA3 H 1 4.012 0.003 . . . . . A 22 GLY HA3 . 19843 1 266 . 1 1 22 22 GLY C C 13 174.6 0.03 . . . . . A 22 GLY C . 19843 1 267 . 1 1 22 22 GLY CA C 13 45.354 0.03 . . . . . A 22 GLY CA . 19843 1 268 . 1 1 22 22 GLY N N 15 106.136 0.03 . . . . . A 22 GLY N . 19843 1 269 . 1 1 23 23 ILE H H 1 7.332 0.003 . . . . . A 23 ILE H . 19843 1 270 . 1 1 23 23 ILE HA H 1 3.875 0.003 . . . . . A 23 ILE HA . 19843 1 271 . 1 1 23 23 ILE HB H 1 1.53 0.003 . . . . . A 23 ILE HB . 19843 1 272 . 1 1 23 23 ILE HG12 H 1 1.37 0.003 . . . . . A 23 ILE HG12 . 19843 1 273 . 1 1 23 23 ILE HG13 H 1 1.166 0.003 . . . . . A 23 ILE HG13 . 19843 1 274 . 1 1 23 23 ILE HG21 H 1 0.91 0.003 . . . . . A 23 ILE HG21 . 19843 1 275 . 1 1 23 23 ILE HG22 H 1 0.91 0.003 . . . . . A 23 ILE HG22 . 19843 1 276 . 1 1 23 23 ILE HG23 H 1 0.91 0.003 . . . . . A 23 ILE HG23 . 19843 1 277 . 1 1 23 23 ILE HD11 H 1 0.531 0.003 . . . . . A 23 ILE HD11 . 19843 1 278 . 1 1 23 23 ILE HD12 H 1 0.531 0.003 . . . . . A 23 ILE HD12 . 19843 1 279 . 1 1 23 23 ILE HD13 H 1 0.531 0.003 . . . . . A 23 ILE HD13 . 19843 1 280 . 1 1 23 23 ILE C C 13 175.4 0.03 . . . . . A 23 ILE C . 19843 1 281 . 1 1 23 23 ILE CA C 13 58.887 0.03 . . . . . A 23 ILE CA . 19843 1 282 . 1 1 23 23 ILE CB C 13 35.736 0.03 . . . . . A 23 ILE CB . 19843 1 283 . 1 1 23 23 ILE CG1 C 13 26.9 0.03 . . . . . A 23 ILE CG1 . 19843 1 284 . 1 1 23 23 ILE CG2 C 13 18.375 0.03 . . . . . A 23 ILE CG2 . 19843 1 285 . 1 1 23 23 ILE CD1 C 13 9.752 0.03 . . . . . A 23 ILE CD1 . 19843 1 286 . 1 1 23 23 ILE N N 15 123.3 0.03 . . . . . A 23 ILE N . 19843 1 287 . 1 1 24 24 SER H H 1 8.557 0.003 . . . . . A 24 SER H . 19843 1 288 . 1 1 24 24 SER HA H 1 4.266 0.003 . . . . . A 24 SER HA . 19843 1 289 . 1 1 24 24 SER HB2 H 1 4.179 0.003 . . . . . A 24 SER HB2 . 19843 1 290 . 1 1 24 24 SER HB3 H 1 4.179 0.003 . . . . . A 24 SER HB3 . 19843 1 291 . 1 1 24 24 SER C C 13 175.7 0.03 . . . . . A 24 SER C . 19843 1 292 . 1 1 24 24 SER CA C 13 59.034 0.03 . . . . . A 24 SER CA . 19843 1 293 . 1 1 24 24 SER CB C 13 64.309 0.03 . . . . . A 24 SER CB . 19843 1 294 . 1 1 24 24 SER N N 15 125.085 0.03 . . . . . A 24 SER N . 19843 1 295 . 1 1 25 25 SER H H 1 8.981 0.003 . . . . . A 25 SER H . 19843 1 296 . 1 1 25 25 SER HA H 1 3.957 0.003 . . . . . A 25 SER HA . 19843 1 297 . 1 1 25 25 SER HB2 H 1 3.953 0.003 . . . . . A 25 SER HB2 . 19843 1 298 . 1 1 25 25 SER HB3 H 1 3.953 0.003 . . . . . A 25 SER HB3 . 19843 1 299 . 1 1 25 25 SER C C 13 176.2 0.03 . . . . . A 25 SER C . 19843 1 300 . 1 1 25 25 SER CA C 13 62.438 0.03 . . . . . A 25 SER CA . 19843 1 301 . 1 1 25 25 SER CB C 13 62.732 0.03 . . . . . A 25 SER CB . 19843 1 302 . 1 1 25 25 SER N N 15 121.15 0.03 . . . . . A 25 SER N . 19843 1 303 . 1 1 26 26 ASP H H 1 8.651 0.003 . . . . . A 26 ASP H . 19843 1 304 . 1 1 26 26 ASP HA H 1 4.362 0.003 . . . . . A 26 ASP HA . 19843 1 305 . 1 1 26 26 ASP HB2 H 1 2.649 0.003 . . . . . A 26 ASP HB2 . 19843 1 306 . 1 1 26 26 ASP HB3 H 1 2.557 0.003 . . . . . A 26 ASP HB3 . 19843 1 307 . 1 1 26 26 ASP C C 13 178.5 0.03 . . . . . A 26 ASP C . 19843 1 308 . 1 1 26 26 ASP CA C 13 56.867 0.03 . . . . . A 26 ASP CA . 19843 1 309 . 1 1 26 26 ASP CB C 13 40.125 0.03 . . . . . A 26 ASP CB . 19843 1 310 . 1 1 26 26 ASP N N 15 121.524 0.03 . . . . . A 26 ASP N . 19843 1 311 . 1 1 27 27 VAL H H 1 7.336 0.003 . . . . . A 27 VAL H . 19843 1 312 . 1 1 27 27 VAL HA H 1 3.446 0.003 . . . . . A 27 VAL HA . 19843 1 313 . 1 1 27 27 VAL HB H 1 2.085 0.003 . . . . . A 27 VAL HB . 19843 1 314 . 1 1 27 27 VAL HG11 H 1 0.885 0.003 . . . . . A 27 VAL HG11 . 19843 1 315 . 1 1 27 27 VAL HG12 H 1 0.885 0.003 . . . . . A 27 VAL HG12 . 19843 1 316 . 1 1 27 27 VAL HG13 H 1 0.885 0.003 . . . . . A 27 VAL HG13 . 19843 1 317 . 1 1 27 27 VAL HG21 H 1 0.762 0.003 . . . . . A 27 VAL HG21 . 19843 1 318 . 1 1 27 27 VAL HG22 H 1 0.762 0.003 . . . . . A 27 VAL HG22 . 19843 1 319 . 1 1 27 27 VAL HG23 H 1 0.762 0.003 . . . . . A 27 VAL HG23 . 19843 1 320 . 1 1 27 27 VAL C C 13 176.8 0.03 . . . . . A 27 VAL C . 19843 1 321 . 1 1 27 27 VAL CA C 13 66.436 0.03 . . . . . A 27 VAL CA . 19843 1 322 . 1 1 27 27 VAL CB C 13 31.103 0.03 . . . . . A 27 VAL CB . 19843 1 323 . 1 1 27 27 VAL CG1 C 13 23.748 0.03 . . . . . A 27 VAL CG1 . 19843 1 324 . 1 1 27 27 VAL CG2 C 13 22.7 0.03 . . . . . A 27 VAL CG2 . 19843 1 325 . 1 1 27 27 VAL N N 15 125.741 0.03 . . . . . A 27 VAL N . 19843 1 326 . 1 1 28 28 ILE H H 1 8.363 0.003 . . . . . A 28 ILE H . 19843 1 327 . 1 1 28 28 ILE HA H 1 3.445 0.003 . . . . . A 28 ILE HA . 19843 1 328 . 1 1 28 28 ILE HB H 1 1.903 0.003 . . . . . A 28 ILE HB . 19843 1 329 . 1 1 28 28 ILE HG12 H 1 1.573 0.003 . . . . . A 28 ILE HG12 . 19843 1 330 . 1 1 28 28 ILE HG13 H 1 0.286 0.003 . . . . . A 28 ILE HG13 . 19843 1 331 . 1 1 28 28 ILE HG21 H 1 0.825 0.003 . . . . . A 28 ILE HG21 . 19843 1 332 . 1 1 28 28 ILE HG22 H 1 0.825 0.003 . . . . . A 28 ILE HG22 . 19843 1 333 . 1 1 28 28 ILE HG23 H 1 0.825 0.003 . . . . . A 28 ILE HG23 . 19843 1 334 . 1 1 28 28 ILE HD11 H 1 0.535 0.003 . . . . . A 28 ILE HD11 . 19843 1 335 . 1 1 28 28 ILE HD12 H 1 0.535 0.003 . . . . . A 28 ILE HD12 . 19843 1 336 . 1 1 28 28 ILE HD13 H 1 0.535 0.003 . . . . . A 28 ILE HD13 . 19843 1 337 . 1 1 28 28 ILE C C 13 179.6 0.03 . . . . . A 28 ILE C . 19843 1 338 . 1 1 28 28 ILE CA C 13 65.934 0.03 . . . . . A 28 ILE CA . 19843 1 339 . 1 1 28 28 ILE CB C 13 37.981 0.03 . . . . . A 28 ILE CB . 19843 1 340 . 1 1 28 28 ILE CG1 C 13 30.414 0.03 . . . . . A 28 ILE CG1 . 19843 1 341 . 1 1 28 28 ILE CG2 C 13 18.033 0.03 . . . . . A 28 ILE CG2 . 19843 1 342 . 1 1 28 28 ILE CD1 C 13 13.581 0.03 . . . . . A 28 ILE CD1 . 19843 1 343 . 1 1 28 28 ILE N N 15 123.631 0.03 . . . . . A 28 ILE N . 19843 1 344 . 1 1 29 29 GLU H H 1 7.528 0.003 . . . . . A 29 GLU H . 19843 1 345 . 1 1 29 29 GLU HA H 1 4.36 0.003 . . . . . A 29 GLU HA . 19843 1 346 . 1 1 29 29 GLU HB2 H 1 2.158 0.003 . . . . . A 29 GLU HB2 . 19843 1 347 . 1 1 29 29 GLU HB3 H 1 2.07 0.003 . . . . . A 29 GLU HB3 . 19843 1 348 . 1 1 29 29 GLU HG2 H 1 2.499 0.003 . . . . . A 29 GLU HG2 . 19843 1 349 . 1 1 29 29 GLU HG3 H 1 2.424 0.003 . . . . . A 29 GLU HG3 . 19843 1 350 . 1 1 29 29 GLU C C 13 178.9 0.03 . . . . . A 29 GLU C . 19843 1 351 . 1 1 29 29 GLU CA C 13 58.567 0.03 . . . . . A 29 GLU CA . 19843 1 352 . 1 1 29 29 GLU CB C 13 29.141 0.03 . . . . . A 29 GLU CB . 19843 1 353 . 1 1 29 29 GLU CG C 13 35.227 0.03 . . . . . A 29 GLU CG . 19843 1 354 . 1 1 29 29 GLU N N 15 118.657 0.03 . . . . . A 29 GLU N . 19843 1 355 . 1 1 30 30 LYS H H 1 7.829 0.003 . . . . . A 30 LYS H . 19843 1 356 . 1 1 30 30 LYS HA H 1 4.092 0.003 . . . . . A 30 LYS HA . 19843 1 357 . 1 1 30 30 LYS HB2 H 1 1.855 0.003 . . . . . A 30 LYS HB2 . 19843 1 358 . 1 1 30 30 LYS HB3 H 1 1.855 0.003 . . . . . A 30 LYS HB3 . 19843 1 359 . 1 1 30 30 LYS HG2 H 1 1.518 0.003 . . . . . A 30 LYS HG2 . 19843 1 360 . 1 1 30 30 LYS HG3 H 1 1.589 0.003 . . . . . A 30 LYS HG3 . 19843 1 361 . 1 1 30 30 LYS HD2 H 1 1.637 0.003 . . . . . A 30 LYS HD2 . 19843 1 362 . 1 1 30 30 LYS HD3 H 1 1.637 0.003 . . . . . A 30 LYS HD3 . 19843 1 363 . 1 1 30 30 LYS HE2 H 1 2.902 0.003 . . . . . A 30 LYS HE2 . 19843 1 364 . 1 1 30 30 LYS HE3 H 1 2.902 0.003 . . . . . A 30 LYS HE3 . 19843 1 365 . 1 1 30 30 LYS C C 13 178.9 0.03 . . . . . A 30 LYS C . 19843 1 366 . 1 1 30 30 LYS CA C 13 59.635 0.03 . . . . . A 30 LYS CA . 19843 1 367 . 1 1 30 30 LYS CB C 13 33.338 0.03 . . . . . A 30 LYS CB . 19843 1 368 . 1 1 30 30 LYS CG C 13 25.546 0.03 . . . . . A 30 LYS CG . 19843 1 369 . 1 1 30 30 LYS CD C 13 29.465 0.03 . . . . . A 30 LYS CD . 19843 1 370 . 1 1 30 30 LYS CE C 13 41.805 0.03 . . . . . A 30 LYS CE . 19843 1 371 . 1 1 30 30 LYS N N 15 123.425 0.03 . . . . . A 30 LYS N . 19843 1 372 . 1 1 31 31 ALA H H 1 8.515 0.003 . . . . . A 31 ALA H . 19843 1 373 . 1 1 31 31 ALA HA H 1 4.332 0.003 . . . . . A 31 ALA HA . 19843 1 374 . 1 1 31 31 ALA HB1 H 1 1.547 0.003 . . . . . A 31 ALA HB1 . 19843 1 375 . 1 1 31 31 ALA HB2 H 1 1.547 0.003 . . . . . A 31 ALA HB2 . 19843 1 376 . 1 1 31 31 ALA HB3 H 1 1.547 0.003 . . . . . A 31 ALA HB3 . 19843 1 377 . 1 1 31 31 ALA C C 13 178.5 0.03 . . . . . A 31 ALA C . 19843 1 378 . 1 1 31 31 ALA CA C 13 52.83 0.03 . . . . . A 31 ALA CA . 19843 1 379 . 1 1 31 31 ALA CB C 13 19.178 0.03 . . . . . A 31 ALA CB . 19843 1 380 . 1 1 31 31 ALA N N 15 121.488 0.03 . . . . . A 31 ALA N . 19843 1 381 . 1 1 32 32 ARG H H 1 7.233 0.003 . . . . . A 32 ARG H . 19843 1 382 . 1 1 32 32 ARG HA H 1 3.586 0.003 . . . . . A 32 ARG HA . 19843 1 383 . 1 1 32 32 ARG HB2 H 1 2.23 0.003 . . . . . A 32 ARG HB2 . 19843 1 384 . 1 1 32 32 ARG HB3 H 1 1.758 0.003 . . . . . A 32 ARG HB3 . 19843 1 385 . 1 1 32 32 ARG HG2 H 1 1.484 0.003 . . . . . A 32 ARG HG2 . 19843 1 386 . 1 1 32 32 ARG HG3 H 1 1.343 0.003 . . . . . A 32 ARG HG3 . 19843 1 387 . 1 1 32 32 ARG HD2 H 1 3.457 0.003 . . . . . A 32 ARG HD2 . 19843 1 388 . 1 1 32 32 ARG HD3 H 1 3.127 0.003 . . . . . A 32 ARG HD3 . 19843 1 389 . 1 1 32 32 ARG C C 13 177.2 0.03 . . . . . A 32 ARG C . 19843 1 390 . 1 1 32 32 ARG CA C 13 59.3 0.03 . . . . . A 32 ARG CA . 19843 1 391 . 1 1 32 32 ARG CB C 13 30.58 0.03 . . . . . A 32 ARG CB . 19843 1 392 . 1 1 32 32 ARG CG C 13 27.1 0.03 . . . . . A 32 ARG CG . 19843 1 393 . 1 1 32 32 ARG CD C 13 42.87 0.03 . . . . . A 32 ARG CD . 19843 1 394 . 1 1 32 32 ARG N N 15 124.006 0.03 . . . . . A 32 ARG N . 19843 1 395 . 1 1 33 33 ASN H H 1 9.102 0.003 . . . . . A 33 ASN H . 19843 1 396 . 1 1 33 33 ASN HA H 1 4.362 0.003 . . . . . A 33 ASN HA . 19843 1 397 . 1 1 33 33 ASN HB2 H 1 3.007 0.003 . . . . . A 33 ASN HB2 . 19843 1 398 . 1 1 33 33 ASN HB3 H 1 3.007 0.003 . . . . . A 33 ASN HB3 . 19843 1 399 . 1 1 33 33 ASN HD21 H 1 7.71 0.003 . . . . . A 33 ASN HD21 . 19843 1 400 . 1 1 33 33 ASN HD22 H 1 7.039 0.003 . . . . . A 33 ASN HD22 . 19843 1 401 . 1 1 33 33 ASN C C 13 173.9 0.03 . . . . . A 33 ASN C . 19843 1 402 . 1 1 33 33 ASN CA C 13 54.461 0.03 . . . . . A 33 ASN CA . 19843 1 403 . 1 1 33 33 ASN CB C 13 38.22 0.03 . . . . . A 33 ASN CB . 19843 1 404 . 1 1 33 33 ASN N N 15 120.925 0.03 . . . . . A 33 ASN N . 19843 1 405 . 1 1 33 33 ASN ND2 N 15 117.14 0.03 . . . . . A 33 ASN ND2 . 19843 1 406 . 1 1 34 34 PHE H H 1 7.956 0.003 . . . . . A 34 PHE H . 19843 1 407 . 1 1 34 34 PHE HA H 1 4.315 0.003 . . . . . A 34 PHE HA . 19843 1 408 . 1 1 34 34 PHE HB2 H 1 3.312 0.003 . . . . . A 34 PHE HB2 . 19843 1 409 . 1 1 34 34 PHE HB3 H 1 3.2 0.003 . . . . . A 34 PHE HB3 . 19843 1 410 . 1 1 34 34 PHE HD1 H 1 7.229 0.003 . . . . . A 34 PHE HD1 . 19843 1 411 . 1 1 34 34 PHE HD2 H 1 7.229 0.003 . . . . . A 34 PHE HD2 . 19843 1 412 . 1 1 34 34 PHE HE1 H 1 7.469 0.003 . . . . . A 34 PHE HE1 . 19843 1 413 . 1 1 34 34 PHE HE2 H 1 7.469 0.003 . . . . . A 34 PHE HE2 . 19843 1 414 . 1 1 34 34 PHE HZ H 1 6.96 0.003 . . . . . A 34 PHE HZ . 19843 1 415 . 1 1 34 34 PHE C C 13 175.8 0.03 . . . . . A 34 PHE C . 19843 1 416 . 1 1 34 34 PHE CA C 13 59.642 0.03 . . . . . A 34 PHE CA . 19843 1 417 . 1 1 34 34 PHE CB C 13 40.256 0.03 . . . . . A 34 PHE CB . 19843 1 418 . 1 1 34 34 PHE CD1 C 13 131.7 0.03 . . . . . A 34 PHE CD1 . 19843 1 419 . 1 1 34 34 PHE CE1 C 13 131.3 0.03 . . . . . A 34 PHE CE1 . 19843 1 420 . 1 1 34 34 PHE CZ C 13 128.8 0.03 . . . . . A 34 PHE CZ . 19843 1 421 . 1 1 34 34 PHE N N 15 124.992 0.03 . . . . . A 34 PHE N . 19843 1 422 . 1 1 35 35 LYS H H 1 7.962 0.003 . . . . . A 35 LYS H . 19843 1 423 . 1 1 35 35 LYS HA H 1 4.242 0.003 . . . . . A 35 LYS HA . 19843 1 424 . 1 1 35 35 LYS HB2 H 1 1.54 0.003 . . . . . A 35 LYS HB2 . 19843 1 425 . 1 1 35 35 LYS HB3 H 1 1.54 0.003 . . . . . A 35 LYS HB3 . 19843 1 426 . 1 1 35 35 LYS HG2 H 1 1.249 0.003 . . . . . A 35 LYS HG2 . 19843 1 427 . 1 1 35 35 LYS HG3 H 1 1.4 0.003 . . . . . A 35 LYS HG3 . 19843 1 428 . 1 1 35 35 LYS HD2 H 1 1.589 0.003 . . . . . A 35 LYS HD2 . 19843 1 429 . 1 1 35 35 LYS HD3 H 1 1.589 0.003 . . . . . A 35 LYS HD3 . 19843 1 430 . 1 1 35 35 LYS HE2 H 1 2.99 0.003 . . . . . A 35 LYS HE2 . 19843 1 431 . 1 1 35 35 LYS HE3 H 1 2.99 0.003 . . . . . A 35 LYS HE3 . 19843 1 432 . 1 1 35 35 LYS C C 13 172.9 0.03 . . . . . A 35 LYS C . 19843 1 433 . 1 1 35 35 LYS CA C 13 55.485 0.03 . . . . . A 35 LYS CA . 19843 1 434 . 1 1 35 35 LYS CB C 13 31.131 0.03 . . . . . A 35 LYS CB . 19843 1 435 . 1 1 35 35 LYS CG C 13 24.903 0.03 . . . . . A 35 LYS CG . 19843 1 436 . 1 1 35 35 LYS CD C 13 29.298 0.03 . . . . . A 35 LYS CD . 19843 1 437 . 1 1 35 35 LYS CE C 13 42.424 0.03 . . . . . A 35 LYS CE . 19843 1 438 . 1 1 35 35 LYS N N 15 131.675 0.03 . . . . . A 35 LYS N . 19843 1 439 . 1 1 36 36 ILE H H 1 7.79 0.003 . . . . . A 36 ILE H . 19843 1 440 . 1 1 36 36 ILE HA H 1 4.332 0.003 . . . . . A 36 ILE HA . 19843 1 441 . 1 1 36 36 ILE HB H 1 1.851 0.003 . . . . . A 36 ILE HB . 19843 1 442 . 1 1 36 36 ILE HG12 H 1 2.182 0.003 . . . . . A 36 ILE HG12 . 19843 1 443 . 1 1 36 36 ILE HG13 H 1 1.469 0.003 . . . . . A 36 ILE HG13 . 19843 1 444 . 1 1 36 36 ILE HG21 H 1 1.012 0.003 . . . . . A 36 ILE HG21 . 19843 1 445 . 1 1 36 36 ILE HG22 H 1 1.012 0.003 . . . . . A 36 ILE HG22 . 19843 1 446 . 1 1 36 36 ILE HG23 H 1 1.012 0.003 . . . . . A 36 ILE HG23 . 19843 1 447 . 1 1 36 36 ILE HD11 H 1 1.212 0.003 . . . . . A 36 ILE HD11 . 19843 1 448 . 1 1 36 36 ILE HD12 H 1 1.212 0.003 . . . . . A 36 ILE HD12 . 19843 1 449 . 1 1 36 36 ILE HD13 H 1 1.212 0.003 . . . . . A 36 ILE HD13 . 19843 1 450 . 1 1 36 36 ILE C C 13 176.8 0.03 . . . . . A 36 ILE C . 19843 1 451 . 1 1 36 36 ILE CA C 13 63.928 0.03 . . . . . A 36 ILE CA . 19843 1 452 . 1 1 36 36 ILE CB C 13 39.64 0.03 . . . . . A 36 ILE CB . 19843 1 453 . 1 1 36 36 ILE CG1 C 13 30.65 0.03 . . . . . A 36 ILE CG1 . 19843 1 454 . 1 1 36 36 ILE CG2 C 13 15.67 0.03 . . . . . A 36 ILE CG2 . 19843 1 455 . 1 1 36 36 ILE CD1 C 13 14.188 0.03 . . . . . A 36 ILE CD1 . 19843 1 456 . 1 1 36 36 ILE N N 15 129.29 0.03 . . . . . A 36 ILE N . 19843 1 457 . 1 1 37 37 VAL H H 1 8.49 0.003 . . . . . A 37 VAL H . 19843 1 458 . 1 1 37 37 VAL HA H 1 5.391 0.003 . . . . . A 37 VAL HA . 19843 1 459 . 1 1 37 37 VAL HB H 1 2.281 0.003 . . . . . A 37 VAL HB . 19843 1 460 . 1 1 37 37 VAL HG11 H 1 1.162 0.003 . . . . . A 37 VAL HG11 . 19843 1 461 . 1 1 37 37 VAL HG12 H 1 1.162 0.003 . . . . . A 37 VAL HG12 . 19843 1 462 . 1 1 37 37 VAL HG13 H 1 1.162 0.003 . . . . . A 37 VAL HG13 . 19843 1 463 . 1 1 37 37 VAL HG21 H 1 1.011 0.003 . . . . . A 37 VAL HG21 . 19843 1 464 . 1 1 37 37 VAL HG22 H 1 1.011 0.003 . . . . . A 37 VAL HG22 . 19843 1 465 . 1 1 37 37 VAL HG23 H 1 1.011 0.003 . . . . . A 37 VAL HG23 . 19843 1 466 . 1 1 37 37 VAL C C 13 175.3 0.03 . . . . . A 37 VAL C . 19843 1 467 . 1 1 37 37 VAL CA C 13 60.902 0.03 . . . . . A 37 VAL CA . 19843 1 468 . 1 1 37 37 VAL CB C 13 34.272 0.03 . . . . . A 37 VAL CB . 19843 1 469 . 1 1 37 37 VAL CG1 C 13 22.207 0.03 . . . . . A 37 VAL CG1 . 19843 1 470 . 1 1 37 37 VAL CG2 C 13 20.798 0.03 . . . . . A 37 VAL CG2 . 19843 1 471 . 1 1 37 37 VAL N N 15 134.011 0.03 . . . . . A 37 VAL N . 19843 1 472 . 1 1 38 38 THR H H 1 9.522 0.003 . . . . . A 38 THR H . 19843 1 473 . 1 1 38 38 THR HA H 1 5.124 0.003 . . . . . A 38 THR HA . 19843 1 474 . 1 1 38 38 THR HB H 1 3.851 0.003 . . . . . A 38 THR HB . 19843 1 475 . 1 1 38 38 THR HG21 H 1 0.912 0.003 . . . . . A 38 THR HG21 . 19843 1 476 . 1 1 38 38 THR HG22 H 1 0.912 0.003 . . . . . A 38 THR HG22 . 19843 1 477 . 1 1 38 38 THR HG23 H 1 0.912 0.003 . . . . . A 38 THR HG23 . 19843 1 478 . 1 1 38 38 THR C C 13 173.2 0.03 . . . . . A 38 THR C . 19843 1 479 . 1 1 38 38 THR CA C 13 62.291 0.03 . . . . . A 38 THR CA . 19843 1 480 . 1 1 38 38 THR CB C 13 70.294 0.03 . . . . . A 38 THR CB . 19843 1 481 . 1 1 38 38 THR CG2 C 13 21.602 0.03 . . . . . A 38 THR CG2 . 19843 1 482 . 1 1 38 38 THR N N 15 129.769 0.03 . . . . . A 38 THR N . 19843 1 483 . 1 1 39 39 GLU H H 1 9.452 0.003 . . . . . A 39 GLU H . 19843 1 484 . 1 1 39 39 GLU HA H 1 5.23 0.003 . . . . . A 39 GLU HA . 19843 1 485 . 1 1 39 39 GLU HB2 H 1 2.039 0.003 . . . . . A 39 GLU HB2 . 19843 1 486 . 1 1 39 39 GLU HB3 H 1 1.768 0.003 . . . . . A 39 GLU HB3 . 19843 1 487 . 1 1 39 39 GLU HG2 H 1 2.142 0.003 . . . . . A 39 GLU HG2 . 19843 1 488 . 1 1 39 39 GLU HG3 H 1 2.142 0.003 . . . . . A 39 GLU HG3 . 19843 1 489 . 1 1 39 39 GLU C C 13 174.1 0.03 . . . . . A 39 GLU C . 19843 1 490 . 1 1 39 39 GLU CA C 13 54.816 0.03 . . . . . A 39 GLU CA . 19843 1 491 . 1 1 39 39 GLU CB C 13 33.58 0.03 . . . . . A 39 GLU CB . 19843 1 492 . 1 1 39 39 GLU CG C 13 36.215 0.03 . . . . . A 39 GLU CG . 19843 1 493 . 1 1 39 39 GLU N N 15 131.503 0.03 . . . . . A 39 GLU N . 19843 1 494 . 1 1 40 40 VAL H H 1 9.449 0.003 . . . . . A 40 VAL H . 19843 1 495 . 1 1 40 40 VAL HA H 1 4.87 0.003 . . . . . A 40 VAL HA . 19843 1 496 . 1 1 40 40 VAL HB H 1 2.291 0.003 . . . . . A 40 VAL HB . 19843 1 497 . 1 1 40 40 VAL HG11 H 1 0.862 0.003 . . . . . A 40 VAL HG11 . 19843 1 498 . 1 1 40 40 VAL HG12 H 1 0.862 0.003 . . . . . A 40 VAL HG12 . 19843 1 499 . 1 1 40 40 VAL HG13 H 1 0.862 0.003 . . . . . A 40 VAL HG13 . 19843 1 500 . 1 1 40 40 VAL HG21 H 1 -0.266 0.003 . . . . . A 40 VAL HG21 . 19843 1 501 . 1 1 40 40 VAL HG22 H 1 -0.266 0.003 . . . . . A 40 VAL HG22 . 19843 1 502 . 1 1 40 40 VAL HG23 H 1 -0.266 0.003 . . . . . A 40 VAL HG23 . 19843 1 503 . 1 1 40 40 VAL C C 13 175.9 0.03 . . . . . A 40 VAL C . 19843 1 504 . 1 1 40 40 VAL CA C 13 60.664 0.03 . . . . . A 40 VAL CA . 19843 1 505 . 1 1 40 40 VAL CB C 13 35.063 0.03 . . . . . A 40 VAL CB . 19843 1 506 . 1 1 40 40 VAL CG1 C 13 23.558 0.03 . . . . . A 40 VAL CG1 . 19843 1 507 . 1 1 40 40 VAL CG2 C 13 19.443 0.03 . . . . . A 40 VAL CG2 . 19843 1 508 . 1 1 40 40 VAL N N 15 129.937 0.03 . . . . . A 40 VAL N . 19843 1 509 . 1 1 41 41 GLN H H 1 9.051 0.003 . . . . . A 41 GLN H . 19843 1 510 . 1 1 41 41 GLN HA H 1 4.532 0.003 . . . . . A 41 GLN HA . 19843 1 511 . 1 1 41 41 GLN HB2 H 1 1.99 0.003 . . . . . A 41 GLN HB2 . 19843 1 512 . 1 1 41 41 GLN HB3 H 1 1.99 0.003 . . . . . A 41 GLN HB3 . 19843 1 513 . 1 1 41 41 GLN HG2 H 1 2.28 0.003 . . . . . A 41 GLN HG2 . 19843 1 514 . 1 1 41 41 GLN HG3 H 1 2.153 0.003 . . . . . A 41 GLN HG3 . 19843 1 515 . 1 1 41 41 GLN HE21 H 1 7.631 0.003 . . . . . A 41 GLN HE21 . 19843 1 516 . 1 1 41 41 GLN HE22 H 1 6.741 0.003 . . . . . A 41 GLN HE22 . 19843 1 517 . 1 1 41 41 GLN C C 13 173.1 0.03 . . . . . A 41 GLN C . 19843 1 518 . 1 1 41 41 GLN CA C 13 55.706 0.03 . . . . . A 41 GLN CA . 19843 1 519 . 1 1 41 41 GLN CB C 13 31.4 0.03 . . . . . A 41 GLN CB . 19843 1 520 . 1 1 41 41 GLN CG C 13 33.836 0.03 . . . . . A 41 GLN CG . 19843 1 521 . 1 1 41 41 GLN N N 15 129.83 0.03 . . . . . A 41 GLN N . 19843 1 522 . 1 1 41 41 GLN NE2 N 15 115.006 0.03 . . . . . A 41 GLN NE2 . 19843 1 523 . 1 1 42 42 GLN H H 1 8.334 0.003 . . . . . A 42 GLN H . 19843 1 524 . 1 1 42 42 GLN HA H 1 4.313 0.003 . . . . . A 42 GLN HA . 19843 1 525 . 1 1 42 42 GLN HB2 H 1 1.87 0.003 . . . . . A 42 GLN HB2 . 19843 1 526 . 1 1 42 42 GLN HB3 H 1 1.03 0.003 . . . . . A 42 GLN HB3 . 19843 1 527 . 1 1 42 42 GLN HG2 H 1 1.797 0.003 . . . . . A 42 GLN HG2 . 19843 1 528 . 1 1 42 42 GLN HG3 H 1 0.863 0.003 . . . . . A 42 GLN HG3 . 19843 1 529 . 1 1 42 42 GLN HE21 H 1 7.59 0.003 . . . . . A 42 GLN HE21 . 19843 1 530 . 1 1 42 42 GLN HE22 H 1 7.03 0.003 . . . . . A 42 GLN HE22 . 19843 1 531 . 1 1 42 42 GLN C C 13 173.7 0.03 . . . . . A 42 GLN C . 19843 1 532 . 1 1 42 42 GLN CA C 13 53.975 0.03 . . . . . A 42 GLN CA . 19843 1 533 . 1 1 42 42 GLN CB C 13 30.05 0.03 . . . . . A 42 GLN CB . 19843 1 534 . 1 1 42 42 GLN CG C 13 32.48 0.03 . . . . . A 42 GLN CG . 19843 1 535 . 1 1 42 42 GLN N N 15 131.52 0.03 . . . . . A 42 GLN N . 19843 1 536 . 1 1 42 42 GLN NE2 N 15 111.103 0.03 . . . . . A 42 GLN NE2 . 19843 1 537 . 1 1 43 43 ASP H H 1 8.86 0.003 . . . . . A 43 ASP H . 19843 1 538 . 1 1 43 43 ASP HA H 1 4.771 0.003 . . . . . A 43 ASP HA . 19843 1 539 . 1 1 43 43 ASP HB2 H 1 2.65 0.003 . . . . . A 43 ASP HB2 . 19843 1 540 . 1 1 43 43 ASP HB3 H 1 2.379 0.003 . . . . . A 43 ASP HB3 . 19843 1 541 . 1 1 43 43 ASP C C 13 175.7 0.03 . . . . . A 43 ASP C . 19843 1 542 . 1 1 43 43 ASP CA C 13 52.764 0.03 . . . . . A 43 ASP CA . 19843 1 543 . 1 1 43 43 ASP CB C 13 41.94 0.03 . . . . . A 43 ASP CB . 19843 1 544 . 1 1 43 43 ASP N N 15 131.6 0.03 . . . . . A 43 ASP N . 19843 1 545 . 1 1 44 44 GLY H H 1 8.845 0.003 . . . . . A 44 GLY H . 19843 1 546 . 1 1 44 44 GLY HA2 H 1 3.561 0.003 . . . . . A 44 GLY HA2 . 19843 1 547 . 1 1 44 44 GLY HA3 H 1 4.007 0.003 . . . . . A 44 GLY HA3 . 19843 1 548 . 1 1 44 44 GLY C C 13 174.1 0.03 . . . . . A 44 GLY C . 19843 1 549 . 1 1 44 44 GLY CA C 13 47.653 0.03 . . . . . A 44 GLY CA . 19843 1 550 . 1 1 44 44 GLY N N 15 117.374 0.03 . . . . . A 44 GLY N . 19843 1 551 . 1 1 45 45 GLN H H 1 8.973 0.003 . . . . . A 45 GLN H . 19843 1 552 . 1 1 45 45 GLN HA H 1 4.496 0.003 . . . . . A 45 GLN HA . 19843 1 553 . 1 1 45 45 GLN HB2 H 1 2.556 0.003 . . . . . A 45 GLN HB2 . 19843 1 554 . 1 1 45 45 GLN HB3 H 1 2.556 0.003 . . . . . A 45 GLN HB3 . 19843 1 555 . 1 1 45 45 GLN HG2 H 1 2.482 0.003 . . . . . A 45 GLN HG2 . 19843 1 556 . 1 1 45 45 GLN HG3 H 1 2.358 0.003 . . . . . A 45 GLN HG3 . 19843 1 557 . 1 1 45 45 GLN HE21 H 1 7.486 0.003 . . . . . A 45 GLN HE21 . 19843 1 558 . 1 1 45 45 GLN HE22 H 1 6.756 0.003 . . . . . A 45 GLN HE22 . 19843 1 559 . 1 1 45 45 GLN C C 13 174.4 0.03 . . . . . A 45 GLN C . 19843 1 560 . 1 1 45 45 GLN CA C 13 55.735 0.03 . . . . . A 45 GLN CA . 19843 1 561 . 1 1 45 45 GLN CB C 13 29.921 0.03 . . . . . A 45 GLN CB . 19843 1 562 . 1 1 45 45 GLN CG C 13 34.626 0.03 . . . . . A 45 GLN CG . 19843 1 563 . 1 1 45 45 GLN N N 15 128.23 0.03 . . . . . A 45 GLN N . 19843 1 564 . 1 1 45 45 GLN NE2 N 15 114.015 0.03 . . . . . A 45 GLN NE2 . 19843 1 565 . 1 1 46 46 ASP H H 1 8.025 0.003 . . . . . A 46 ASP H . 19843 1 566 . 1 1 46 46 ASP HA H 1 5.132 0.003 . . . . . A 46 ASP HA . 19843 1 567 . 1 1 46 46 ASP HB2 H 1 2.933 0.003 . . . . . A 46 ASP HB2 . 19843 1 568 . 1 1 46 46 ASP HB3 H 1 2.692 0.003 . . . . . A 46 ASP HB3 . 19843 1 569 . 1 1 46 46 ASP C C 13 174.8 0.03 . . . . . A 46 ASP C . 19843 1 570 . 1 1 46 46 ASP CA C 13 54.4 0.03 . . . . . A 46 ASP CA . 19843 1 571 . 1 1 46 46 ASP CB C 13 41.648 0.03 . . . . . A 46 ASP CB . 19843 1 572 . 1 1 46 46 ASP N N 15 122.8 0.03 . . . . . A 46 ASP N . 19843 1 573 . 1 1 47 47 PHE H H 1 9.285 0.003 . . . . . A 47 PHE H . 19843 1 574 . 1 1 47 47 PHE HA H 1 5.054 0.003 . . . . . A 47 PHE HA . 19843 1 575 . 1 1 47 47 PHE HB2 H 1 1.975 0.003 . . . . . A 47 PHE HB2 . 19843 1 576 . 1 1 47 47 PHE HB3 H 1 1.341 0.003 . . . . . A 47 PHE HB3 . 19843 1 577 . 1 1 47 47 PHE HD1 H 1 7.001 0.003 . . . . . A 47 PHE HD1 . 19843 1 578 . 1 1 47 47 PHE HD2 H 1 7.001 0.003 . . . . . A 47 PHE HD2 . 19843 1 579 . 1 1 47 47 PHE HE1 H 1 7.001 0.003 . . . . . A 47 PHE HE1 . 19843 1 580 . 1 1 47 47 PHE HE2 H 1 7.001 0.003 . . . . . A 47 PHE HE2 . 19843 1 581 . 1 1 47 47 PHE C C 13 176.5 0.03 . . . . . A 47 PHE C . 19843 1 582 . 1 1 47 47 PHE CA C 13 57.222 0.03 . . . . . A 47 PHE CA . 19843 1 583 . 1 1 47 47 PHE CB C 13 43.761 0.03 . . . . . A 47 PHE CB . 19843 1 584 . 1 1 47 47 PHE CD1 C 13 130.8 0.03 . . . . . A 47 PHE CD1 . 19843 1 585 . 1 1 47 47 PHE CE1 C 13 130.8 0.03 . . . . . A 47 PHE CE1 . 19843 1 586 . 1 1 47 47 PHE N N 15 124.596 0.03 . . . . . A 47 PHE N . 19843 1 587 . 1 1 48 48 THR H H 1 8.777 0.003 . . . . . A 48 THR H . 19843 1 588 . 1 1 48 48 THR HA H 1 4.843 0.003 . . . . . A 48 THR HA . 19843 1 589 . 1 1 48 48 THR HB H 1 4.061 0.003 . . . . . A 48 THR HB . 19843 1 590 . 1 1 48 48 THR HG21 H 1 1.176 0.003 . . . . . A 48 THR HG21 . 19843 1 591 . 1 1 48 48 THR HG22 H 1 1.176 0.003 . . . . . A 48 THR HG22 . 19843 1 592 . 1 1 48 48 THR HG23 H 1 1.176 0.003 . . . . . A 48 THR HG23 . 19843 1 593 . 1 1 48 48 THR C C 13 172.8 0.03 . . . . . A 48 THR C . 19843 1 594 . 1 1 48 48 THR CA C 13 63.213 0.03 . . . . . A 48 THR CA . 19843 1 595 . 1 1 48 48 THR CB C 13 69.966 0.03 . . . . . A 48 THR CB . 19843 1 596 . 1 1 48 48 THR CG2 C 13 21.339 0.03 . . . . . A 48 THR CG2 . 19843 1 597 . 1 1 48 48 THR N N 15 120.954 0.03 . . . . . A 48 THR N . 19843 1 598 . 1 1 49 49 TRP H H 1 9.841 0.003 . . . . . A 49 TRP H . 19843 1 599 . 1 1 49 49 TRP HA H 1 5.077 0.003 . . . . . A 49 TRP HA . 19843 1 600 . 1 1 49 49 TRP HB2 H 1 3.636 0.003 . . . . . A 49 TRP HB2 . 19843 1 601 . 1 1 49 49 TRP HB3 H 1 2.93 0.003 . . . . . A 49 TRP HB3 . 19843 1 602 . 1 1 49 49 TRP HD1 H 1 6.958 0.003 . . . . . A 49 TRP HD1 . 19843 1 603 . 1 1 49 49 TRP HE1 H 1 10.419 0.003 . . . . . A 49 TRP HE1 . 19843 1 604 . 1 1 49 49 TRP HE3 H 1 7.398 0.003 . . . . . A 49 TRP HE3 . 19843 1 605 . 1 1 49 49 TRP HZ2 H 1 7.516 0.003 . . . . . A 49 TRP HZ2 . 19843 1 606 . 1 1 49 49 TRP HZ3 H 1 6.546 0.003 . . . . . A 49 TRP HZ3 . 19843 1 607 . 1 1 49 49 TRP HH2 H 1 6.913 0.003 . . . . . A 49 TRP HH2 . 19843 1 608 . 1 1 49 49 TRP C C 13 175.9 0.03 . . . . . A 49 TRP C . 19843 1 609 . 1 1 49 49 TRP CA C 13 57.93 0.03 . . . . . A 49 TRP CA . 19843 1 610 . 1 1 49 49 TRP CB C 13 32.726 0.03 . . . . . A 49 TRP CB . 19843 1 611 . 1 1 49 49 TRP CD1 C 13 125.692 0.03 . . . . . A 49 TRP CD1 . 19843 1 612 . 1 1 49 49 TRP CE3 C 13 119.911 0.03 . . . . . A 49 TRP CE3 . 19843 1 613 . 1 1 49 49 TRP CZ2 C 13 115.3 0.03 . . . . . A 49 TRP CZ2 . 19843 1 614 . 1 1 49 49 TRP CZ3 C 13 121.7 0.03 . . . . . A 49 TRP CZ3 . 19843 1 615 . 1 1 49 49 TRP CH2 C 13 122.9 0.03 . . . . . A 49 TRP CH2 . 19843 1 616 . 1 1 49 49 TRP N N 15 134.26 0.03 . . . . . A 49 TRP N . 19843 1 617 . 1 1 49 49 TRP NE1 N 15 135.913 0.03 . . . . . A 49 TRP NE1 . 19843 1 618 . 1 1 50 50 SER H H 1 9.602 0.003 . . . . . A 50 SER H . 19843 1 619 . 1 1 50 50 SER HA H 1 6.292 0.003 . . . . . A 50 SER HA . 19843 1 620 . 1 1 50 50 SER HB2 H 1 3.672 0.003 . . . . . A 50 SER HB2 . 19843 1 621 . 1 1 50 50 SER HB3 H 1 3.49 0.003 . . . . . A 50 SER HB3 . 19843 1 622 . 1 1 50 50 SER C C 13 172.3 0.03 . . . . . A 50 SER C . 19843 1 623 . 1 1 50 50 SER CA C 13 57.437 0.03 . . . . . A 50 SER CA . 19843 1 624 . 1 1 50 50 SER CB C 13 65.922 0.03 . . . . . A 50 SER CB . 19843 1 625 . 1 1 50 50 SER N N 15 130.865 0.03 . . . . . A 50 SER N . 19843 1 626 . 1 1 51 51 GLN H H 1 9.078 0.003 . . . . . A 51 GLN H . 19843 1 627 . 1 1 51 51 GLN HA H 1 5.247 0.003 . . . . . A 51 GLN HA . 19843 1 628 . 1 1 51 51 GLN HB2 H 1 2.557 0.003 . . . . . A 51 GLN HB2 . 19843 1 629 . 1 1 51 51 GLN HB3 H 1 1.678 0.003 . . . . . A 51 GLN HB3 . 19843 1 630 . 1 1 51 51 GLN HG2 H 1 3.066 0.003 . . . . . A 51 GLN HG2 . 19843 1 631 . 1 1 51 51 GLN HG3 H 1 2.427 0.003 . . . . . A 51 GLN HG3 . 19843 1 632 . 1 1 51 51 GLN HE21 H 1 6.473 0.003 . . . . . A 51 GLN HE21 . 19843 1 633 . 1 1 51 51 GLN HE22 H 1 8.104 0.003 . . . . . A 51 GLN HE22 . 19843 1 634 . 1 1 51 51 GLN C C 13 174.7 0.03 . . . . . A 51 GLN C . 19843 1 635 . 1 1 51 51 GLN CA C 13 57.1 0.03 . . . . . A 51 GLN CA . 19843 1 636 . 1 1 51 51 GLN CB C 13 28.6 0.03 . . . . . A 51 GLN CB . 19843 1 637 . 1 1 51 51 GLN CG C 13 32.8 0.03 . . . . . A 51 GLN CG . 19843 1 638 . 1 1 51 51 GLN N N 15 124.467 0.03 . . . . . A 51 GLN N . 19843 1 639 . 1 1 51 51 GLN NE2 N 15 108.37 0.03 . . . . . A 51 GLN NE2 . 19843 1 640 . 1 1 52 52 HIS H H 1 9.684 0.003 . . . . . A 52 HIS H . 19843 1 641 . 1 1 52 52 HIS HA H 1 5.565 0.003 . . . . . A 52 HIS HA . 19843 1 642 . 1 1 52 52 HIS HB2 H 1 3.895 0.003 . . . . . A 52 HIS HB2 . 19843 1 643 . 1 1 52 52 HIS HB3 H 1 3.699 0.003 . . . . . A 52 HIS HB3 . 19843 1 644 . 1 1 52 52 HIS HD2 H 1 6.809 0.003 . . . . . A 52 HIS HD2 . 19843 1 645 . 1 1 52 52 HIS HE1 H 1 8.273 0.003 . . . . . A 52 HIS HE1 . 19843 1 646 . 1 1 52 52 HIS C C 13 174.3 0.03 . . . . . A 52 HIS C . 19843 1 647 . 1 1 52 52 HIS CA C 13 54.54 0.03 . . . . . A 52 HIS CA . 19843 1 648 . 1 1 52 52 HIS CB C 13 29.703 0.03 . . . . . A 52 HIS CB . 19843 1 649 . 1 1 52 52 HIS CD2 C 13 118.5 0.03 . . . . . A 52 HIS CD2 . 19843 1 650 . 1 1 52 52 HIS CE1 C 13 137.945 0.03 . . . . . A 52 HIS CE1 . 19843 1 651 . 1 1 52 52 HIS N N 15 125.488 0.03 . . . . . A 52 HIS N . 19843 1 652 . 1 1 53 53 TYR H H 1 8.636 0.003 . . . . . A 53 TYR H . 19843 1 653 . 1 1 53 53 TYR HA H 1 5.322 0.003 . . . . . A 53 TYR HA . 19843 1 654 . 1 1 53 53 TYR HB2 H 1 3.89 0.003 . . . . . A 53 TYR HB2 . 19843 1 655 . 1 1 53 53 TYR HB3 H 1 2.526 0.003 . . . . . A 53 TYR HB3 . 19843 1 656 . 1 1 53 53 TYR HD1 H 1 6.917 0.003 . . . . . A 53 TYR HD1 . 19843 1 657 . 1 1 53 53 TYR HD2 H 1 6.917 0.003 . . . . . A 53 TYR HD2 . 19843 1 658 . 1 1 53 53 TYR HE1 H 1 6.356 0.003 . . . . . A 53 TYR HE1 . 19843 1 659 . 1 1 53 53 TYR HE2 H 1 6.356 0.003 . . . . . A 53 TYR HE2 . 19843 1 660 . 1 1 53 53 TYR C C 13 174.2 0.03 . . . . . A 53 TYR C . 19843 1 661 . 1 1 53 53 TYR CA C 13 55.56 0.03 . . . . . A 53 TYR CA . 19843 1 662 . 1 1 53 53 TYR CB C 13 40.468 0.03 . . . . . A 53 TYR CB . 19843 1 663 . 1 1 53 53 TYR CD1 C 13 134.75 0.03 . . . . . A 53 TYR CD1 . 19843 1 664 . 1 1 53 53 TYR CE1 C 13 117.05 0.03 . . . . . A 53 TYR CE1 . 19843 1 665 . 1 1 53 53 TYR N N 15 123.991 0.03 . . . . . A 53 TYR N . 19843 1 666 . 1 1 54 54 SER H H 1 8.333 0.003 . . . . . A 54 SER H . 19843 1 667 . 1 1 54 54 SER HA H 1 2.571 0.003 . . . . . A 54 SER HA . 19843 1 668 . 1 1 54 54 SER HB2 H 1 3.623 0.003 . . . . . A 54 SER HB2 . 19843 1 669 . 1 1 54 54 SER HB3 H 1 3.915 0.003 . . . . . A 54 SER HB3 . 19843 1 670 . 1 1 54 54 SER C C 13 173.7 0.03 . . . . . A 54 SER C . 19843 1 671 . 1 1 54 54 SER CA C 13 60.977 0.03 . . . . . A 54 SER CA . 19843 1 672 . 1 1 54 54 SER CB C 13 63.148 0.03 . . . . . A 54 SER CB . 19843 1 673 . 1 1 54 54 SER N N 15 120.406 0.03 . . . . . A 54 SER N . 19843 1 674 . 1 1 55 55 GLY H H 1 8.451 0.003 . . . . . A 55 GLY H . 19843 1 675 . 1 1 55 55 GLY HA2 H 1 3.673 0.003 . . . . . A 55 GLY HA2 . 19843 1 676 . 1 1 55 55 GLY HA3 H 1 4.012 0.003 . . . . . A 55 GLY HA3 . 19843 1 677 . 1 1 55 55 GLY C C 13 175.2 0.03 . . . . . A 55 GLY C . 19843 1 678 . 1 1 55 55 GLY CA C 13 45.907 0.03 . . . . . A 55 GLY CA . 19843 1 679 . 1 1 55 55 GLY N N 15 112.039 0.03 . . . . . A 55 GLY N . 19843 1 680 . 1 1 56 56 GLY H H 1 8.021 0.003 . . . . . A 56 GLY H . 19843 1 681 . 1 1 56 56 GLY HA2 H 1 3.745 0.003 . . . . . A 56 GLY HA2 . 19843 1 682 . 1 1 56 56 GLY HA3 H 1 3.745 0.003 . . . . . A 56 GLY HA3 . 19843 1 683 . 1 1 56 56 GLY C C 13 174.5 0.03 . . . . . A 56 GLY C . 19843 1 684 . 1 1 56 56 GLY CA C 13 46.42 0.03 . . . . . A 56 GLY CA . 19843 1 685 . 1 1 56 56 GLY N N 15 109.789 0.03 . . . . . A 56 GLY N . 19843 1 686 . 1 1 57 57 HIS H H 1 6.274 0.003 . . . . . A 57 HIS H . 19843 1 687 . 1 1 57 57 HIS HA H 1 4.485 0.003 . . . . . A 57 HIS HA . 19843 1 688 . 1 1 57 57 HIS HB2 H 1 2.449 0.003 . . . . . A 57 HIS HB2 . 19843 1 689 . 1 1 57 57 HIS HB3 H 1 1.102 0.003 . . . . . A 57 HIS HB3 . 19843 1 690 . 1 1 57 57 HIS HD2 H 1 7.437 0.003 . . . . . A 57 HIS HD2 . 19843 1 691 . 1 1 57 57 HIS HE1 H 1 8.453 0.003 . . . . . A 57 HIS HE1 . 19843 1 692 . 1 1 57 57 HIS C C 13 173.7 0.03 . . . . . A 57 HIS C . 19843 1 693 . 1 1 57 57 HIS CA C 13 56.141 0.03 . . . . . A 57 HIS CA . 19843 1 694 . 1 1 57 57 HIS CB C 13 29.904 0.03 . . . . . A 57 HIS CB . 19843 1 695 . 1 1 57 57 HIS CD2 C 13 120.5 0.03 . . . . . A 57 HIS CD2 . 19843 1 696 . 1 1 57 57 HIS CE1 C 13 136.2 0.03 . . . . . A 57 HIS CE1 . 19843 1 697 . 1 1 57 57 HIS N N 15 118.585 0.03 . . . . . A 57 HIS N . 19843 1 698 . 1 1 58 58 THR H H 1 8.588 0.003 . . . . . A 58 THR H . 19843 1 699 . 1 1 58 58 THR HA H 1 5.489 0.003 . . . . . A 58 THR HA . 19843 1 700 . 1 1 58 58 THR HB H 1 3.804 0.003 . . . . . A 58 THR HB . 19843 1 701 . 1 1 58 58 THR HG21 H 1 0.95 0.003 . . . . . A 58 THR HG21 . 19843 1 702 . 1 1 58 58 THR HG22 H 1 0.95 0.003 . . . . . A 58 THR HG22 . 19843 1 703 . 1 1 58 58 THR HG23 H 1 0.95 0.003 . . . . . A 58 THR HG23 . 19843 1 704 . 1 1 58 58 THR C C 13 173.5 0.03 . . . . . A 58 THR C . 19843 1 705 . 1 1 58 58 THR CA C 13 61.95 0.03 . . . . . A 58 THR CA . 19843 1 706 . 1 1 58 58 THR CB C 13 72.461 0.03 . . . . . A 58 THR CB . 19843 1 707 . 1 1 58 58 THR CG2 C 13 21.7 0.03 . . . . . A 58 THR CG2 . 19843 1 708 . 1 1 58 58 THR N N 15 120.326 0.03 . . . . . A 58 THR N . 19843 1 709 . 1 1 59 59 MET H H 1 9.136 0.003 . . . . . A 59 MET H . 19843 1 710 . 1 1 59 59 MET HA H 1 5.008 0.003 . . . . . A 59 MET HA . 19843 1 711 . 1 1 59 59 MET HB2 H 1 2.727 0.003 . . . . . A 59 MET HB2 . 19843 1 712 . 1 1 59 59 MET HB3 H 1 2.484 0.003 . . . . . A 59 MET HB3 . 19843 1 713 . 1 1 59 59 MET HG2 H 1 2.484 0.003 . . . . . A 59 MET HG2 . 19843 1 714 . 1 1 59 59 MET HG3 H 1 2.365 0.003 . . . . . A 59 MET HG3 . 19843 1 715 . 1 1 59 59 MET HE1 H 1 1.933 0.003 . . . . . A 59 MET HE1 . 19843 1 716 . 1 1 59 59 MET HE2 H 1 1.933 0.003 . . . . . A 59 MET HE2 . 19843 1 717 . 1 1 59 59 MET HE3 H 1 1.933 0.003 . . . . . A 59 MET HE3 . 19843 1 718 . 1 1 59 59 MET C C 13 173.9 0.03 . . . . . A 59 MET C . 19843 1 719 . 1 1 59 59 MET CA C 13 55.106 0.03 . . . . . A 59 MET CA . 19843 1 720 . 1 1 59 59 MET CB C 13 36.583 0.03 . . . . . A 59 MET CB . 19843 1 721 . 1 1 59 59 MET CG C 13 30.257 0.03 . . . . . A 59 MET CG . 19843 1 722 . 1 1 59 59 MET CE C 13 16.158 0.03 . . . . . A 59 MET CE . 19843 1 723 . 1 1 59 59 MET N N 15 129.782 0.03 . . . . . A 59 MET N . 19843 1 724 . 1 1 60 60 THR H H 1 8.751 0.003 . . . . . A 60 THR H . 19843 1 725 . 1 1 60 60 THR HA H 1 5.103 0.003 . . . . . A 60 THR HA . 19843 1 726 . 1 1 60 60 THR HB H 1 3.733 0.003 . . . . . A 60 THR HB . 19843 1 727 . 1 1 60 60 THR HG21 H 1 1.104 0.003 . . . . . A 60 THR HG21 . 19843 1 728 . 1 1 60 60 THR HG22 H 1 1.104 0.003 . . . . . A 60 THR HG22 . 19843 1 729 . 1 1 60 60 THR HG23 H 1 1.104 0.003 . . . . . A 60 THR HG23 . 19843 1 730 . 1 1 60 60 THR C C 13 172.6 0.03 . . . . . A 60 THR C . 19843 1 731 . 1 1 60 60 THR CA C 13 62.397 0.03 . . . . . A 60 THR CA . 19843 1 732 . 1 1 60 60 THR CB C 13 71.632 0.03 . . . . . A 60 THR CB . 19843 1 733 . 1 1 60 60 THR CG2 C 13 22.02 0.03 . . . . . A 60 THR CG2 . 19843 1 734 . 1 1 60 60 THR N N 15 123.344 0.03 . . . . . A 60 THR N . 19843 1 735 . 1 1 61 61 ASN H H 1 8.913 0.003 . . . . . A 61 ASN H . 19843 1 736 . 1 1 61 61 ASN HA H 1 5.181 0.003 . . . . . A 61 ASN HA . 19843 1 737 . 1 1 61 61 ASN HB2 H 1 2.729 0.003 . . . . . A 61 ASN HB2 . 19843 1 738 . 1 1 61 61 ASN HB3 H 1 2.556 0.003 . . . . . A 61 ASN HB3 . 19843 1 739 . 1 1 61 61 ASN HD21 H 1 8.463 0.003 . . . . . A 61 ASN HD21 . 19843 1 740 . 1 1 61 61 ASN HD22 H 1 7.757 0.003 . . . . . A 61 ASN HD22 . 19843 1 741 . 1 1 61 61 ASN C C 13 172.4 0.03 . . . . . A 61 ASN C . 19843 1 742 . 1 1 61 61 ASN CA C 13 53.013 0.03 . . . . . A 61 ASN CA . 19843 1 743 . 1 1 61 61 ASN CB C 13 45.679 0.03 . . . . . A 61 ASN CB . 19843 1 744 . 1 1 61 61 ASN N N 15 127.403 0.03 . . . . . A 61 ASN N . 19843 1 745 . 1 1 61 61 ASN ND2 N 15 119.27 0.03 . . . . . A 61 ASN ND2 . 19843 1 746 . 1 1 62 62 LYS H H 1 9.274 0.003 . . . . . A 62 LYS H . 19843 1 747 . 1 1 62 62 LYS HA H 1 5.488 0.003 . . . . . A 62 LYS HA . 19843 1 748 . 1 1 62 62 LYS HB2 H 1 1.929 0.003 . . . . . A 62 LYS HB2 . 19843 1 749 . 1 1 62 62 LYS HB3 H 1 1.721 0.003 . . . . . A 62 LYS HB3 . 19843 1 750 . 1 1 62 62 LYS HG2 H 1 1.453 0.003 . . . . . A 62 LYS HG2 . 19843 1 751 . 1 1 62 62 LYS HG3 H 1 1.635 0.003 . . . . . A 62 LYS HG3 . 19843 1 752 . 1 1 62 62 LYS HD2 H 1 1.446 0.003 . . . . . A 62 LYS HD2 . 19843 1 753 . 1 1 62 62 LYS HD3 H 1 1.446 0.003 . . . . . A 62 LYS HD3 . 19843 1 754 . 1 1 62 62 LYS HE2 H 1 2.908 0.003 . . . . . A 62 LYS HE2 . 19843 1 755 . 1 1 62 62 LYS HE3 H 1 2.908 0.003 . . . . . A 62 LYS HE3 . 19843 1 756 . 1 1 62 62 LYS C C 13 174.8 0.03 . . . . . A 62 LYS C . 19843 1 757 . 1 1 62 62 LYS CA C 13 55.258 0.03 . . . . . A 62 LYS CA . 19843 1 758 . 1 1 62 62 LYS CB C 13 36.29 0.03 . . . . . A 62 LYS CB . 19843 1 759 . 1 1 62 62 LYS CG C 13 25.596 0.03 . . . . . A 62 LYS CG . 19843 1 760 . 1 1 62 62 LYS CD C 13 29.436 0.03 . . . . . A 62 LYS CD . 19843 1 761 . 1 1 62 62 LYS CE C 13 41.934 0.03 . . . . . A 62 LYS CE . 19843 1 762 . 1 1 62 62 LYS N N 15 123.956 0.03 . . . . . A 62 LYS N . 19843 1 763 . 1 1 63 63 PHE H H 1 8.315 0.003 . . . . . A 63 PHE H . 19843 1 764 . 1 1 63 63 PHE HA H 1 4.956 0.003 . . . . . A 63 PHE HA . 19843 1 765 . 1 1 63 63 PHE HB2 H 1 3.214 0.003 . . . . . A 63 PHE HB2 . 19843 1 766 . 1 1 63 63 PHE HB3 H 1 3.007 0.003 . . . . . A 63 PHE HB3 . 19843 1 767 . 1 1 63 63 PHE HD1 H 1 6.561 0.003 . . . . . A 63 PHE HD1 . 19843 1 768 . 1 1 63 63 PHE HD2 H 1 6.561 0.003 . . . . . A 63 PHE HD2 . 19843 1 769 . 1 1 63 63 PHE HE1 H 1 6.435 0.003 . . . . . A 63 PHE HE1 . 19843 1 770 . 1 1 63 63 PHE HE2 H 1 6.435 0.003 . . . . . A 63 PHE HE2 . 19843 1 771 . 1 1 63 63 PHE HZ H 1 6.156 0.003 . . . . . A 63 PHE HZ . 19843 1 772 . 1 1 63 63 PHE C C 13 172.5 0.03 . . . . . A 63 PHE C . 19843 1 773 . 1 1 63 63 PHE CA C 13 56.417 0.03 . . . . . A 63 PHE CA . 19843 1 774 . 1 1 63 63 PHE CB C 13 41.298 0.03 . . . . . A 63 PHE CB . 19843 1 775 . 1 1 63 63 PHE CD2 C 13 131.3 0.03 . . . . . A 63 PHE CD2 . 19843 1 776 . 1 1 63 63 PHE CE2 C 13 130.1 0.03 . . . . . A 63 PHE CE2 . 19843 1 777 . 1 1 63 63 PHE CZ C 13 128.1 0.03 . . . . . A 63 PHE CZ . 19843 1 778 . 1 1 63 63 PHE N N 15 117.353 0.03 . . . . . A 63 PHE N . 19843 1 779 . 1 1 64 64 THR H H 1 8.034 0.003 . . . . . A 64 THR H . 19843 1 780 . 1 1 64 64 THR HA H 1 5.497 0.003 . . . . . A 64 THR HA . 19843 1 781 . 1 1 64 64 THR HB H 1 3.664 0.003 . . . . . A 64 THR HB . 19843 1 782 . 1 1 64 64 THR HG21 H 1 1.315 0.003 . . . . . A 64 THR HG21 . 19843 1 783 . 1 1 64 64 THR HG22 H 1 1.315 0.003 . . . . . A 64 THR HG22 . 19843 1 784 . 1 1 64 64 THR HG23 H 1 1.315 0.003 . . . . . A 64 THR HG23 . 19843 1 785 . 1 1 64 64 THR C C 13 175.5 0.03 . . . . . A 64 THR C . 19843 1 786 . 1 1 64 64 THR CA C 13 61.318 0.03 . . . . . A 64 THR CA . 19843 1 787 . 1 1 64 64 THR CB C 13 72.186 0.03 . . . . . A 64 THR CB . 19843 1 788 . 1 1 64 64 THR CG2 C 13 21.69 0.03 . . . . . A 64 THR CG2 . 19843 1 789 . 1 1 64 64 THR N N 15 120.981 0.03 . . . . . A 64 THR N . 19843 1 790 . 1 1 65 65 VAL H H 1 9.239 0.003 . . . . . A 65 VAL H . 19843 1 791 . 1 1 65 65 VAL HA H 1 3.998 0.003 . . . . . A 65 VAL HA . 19843 1 792 . 1 1 65 65 VAL HB H 1 2.194 0.003 . . . . . A 65 VAL HB . 19843 1 793 . 1 1 65 65 VAL HG11 H 1 1.193 0.003 . . . . . A 65 VAL HG11 . 19843 1 794 . 1 1 65 65 VAL HG12 H 1 1.193 0.003 . . . . . A 65 VAL HG12 . 19843 1 795 . 1 1 65 65 VAL HG13 H 1 1.193 0.003 . . . . . A 65 VAL HG13 . 19843 1 796 . 1 1 65 65 VAL HG21 H 1 1.016 0.003 . . . . . A 65 VAL HG21 . 19843 1 797 . 1 1 65 65 VAL HG22 H 1 1.016 0.003 . . . . . A 65 VAL HG22 . 19843 1 798 . 1 1 65 65 VAL HG23 H 1 1.016 0.003 . . . . . A 65 VAL HG23 . 19843 1 799 . 1 1 65 65 VAL C C 13 176.8 0.03 . . . . . A 65 VAL C . 19843 1 800 . 1 1 65 65 VAL CA C 13 64.724 0.03 . . . . . A 65 VAL CA . 19843 1 801 . 1 1 65 65 VAL CB C 13 32.15 0.03 . . . . . A 65 VAL CB . 19843 1 802 . 1 1 65 65 VAL CG1 C 13 23 0.03 . . . . . A 65 VAL CG1 . 19843 1 803 . 1 1 65 65 VAL CG2 C 13 23.05 0.03 . . . . . A 65 VAL CG2 . 19843 1 804 . 1 1 65 65 VAL N N 15 130.369 0.03 . . . . . A 65 VAL N . 19843 1 805 . 1 1 66 66 GLY H H 1 9.18 0.003 . . . . . A 66 GLY H . 19843 1 806 . 1 1 66 66 GLY HA2 H 1 3.585 0.003 . . . . . A 66 GLY HA2 . 19843 1 807 . 1 1 66 66 GLY HA3 H 1 4.231 0.003 . . . . . A 66 GLY HA3 . 19843 1 808 . 1 1 66 66 GLY C C 13 173.2 0.03 . . . . . A 66 GLY C . 19843 1 809 . 1 1 66 66 GLY CA C 13 45.457 0.03 . . . . . A 66 GLY CA . 19843 1 810 . 1 1 66 66 GLY N N 15 113.765 0.03 . . . . . A 66 GLY N . 19843 1 811 . 1 1 67 67 LYS H H 1 7.909 0.003 . . . . . A 67 LYS H . 19843 1 812 . 1 1 67 67 LYS HA H 1 4.714 0.003 . . . . . A 67 LYS HA . 19843 1 813 . 1 1 67 67 LYS HB2 H 1 1.6 0.003 . . . . . A 67 LYS HB2 . 19843 1 814 . 1 1 67 67 LYS HB3 H 1 1.757 0.003 . . . . . A 67 LYS HB3 . 19843 1 815 . 1 1 67 67 LYS HG2 H 1 1.397 0.003 . . . . . A 67 LYS HG2 . 19843 1 816 . 1 1 67 67 LYS HG3 H 1 1.757 0.003 . . . . . A 67 LYS HG3 . 19843 1 817 . 1 1 67 67 LYS HD2 H 1 1.6 0.003 . . . . . A 67 LYS HD2 . 19843 1 818 . 1 1 67 67 LYS HD3 H 1 1.6 0.003 . . . . . A 67 LYS HD3 . 19843 1 819 . 1 1 67 67 LYS HE2 H 1 3.036 0.003 . . . . . A 67 LYS HE2 . 19843 1 820 . 1 1 67 67 LYS HE3 H 1 3.036 0.003 . . . . . A 67 LYS HE3 . 19843 1 821 . 1 1 67 67 LYS C C 13 174.6 0.03 . . . . . A 67 LYS C . 19843 1 822 . 1 1 67 67 LYS CA C 13 54.445 0.03 . . . . . A 67 LYS CA . 19843 1 823 . 1 1 67 67 LYS CB C 13 36.184 0.03 . . . . . A 67 LYS CB . 19843 1 824 . 1 1 67 67 LYS CG C 13 24.892 0.03 . . . . . A 67 LYS CG . 19843 1 825 . 1 1 67 67 LYS CD C 13 29.321 0.03 . . . . . A 67 LYS CD . 19843 1 826 . 1 1 67 67 LYS CE C 13 42.297 0.03 . . . . . A 67 LYS CE . 19843 1 827 . 1 1 67 67 LYS N N 15 122.87 0.03 . . . . . A 67 LYS N . 19843 1 828 . 1 1 68 68 GLU H H 1 8.809 0.003 . . . . . A 68 GLU H . 19843 1 829 . 1 1 68 68 GLU HA H 1 4.243 0.003 . . . . . A 68 GLU HA . 19843 1 830 . 1 1 68 68 GLU HB2 H 1 1.885 0.003 . . . . . A 68 GLU HB2 . 19843 1 831 . 1 1 68 68 GLU HB3 H 1 1.885 0.003 . . . . . A 68 GLU HB3 . 19843 1 832 . 1 1 68 68 GLU HG2 H 1 2.037 0.003 . . . . . A 68 GLU HG2 . 19843 1 833 . 1 1 68 68 GLU HG3 H 1 2.072 0.003 . . . . . A 68 GLU HG3 . 19843 1 834 . 1 1 68 68 GLU C C 13 176.6 0.03 . . . . . A 68 GLU C . 19843 1 835 . 1 1 68 68 GLU CA C 13 58.298 0.03 . . . . . A 68 GLU CA . 19843 1 836 . 1 1 68 68 GLU CB C 13 30.363 0.03 . . . . . A 68 GLU CB . 19843 1 837 . 1 1 68 68 GLU CG C 13 37.792 0.03 . . . . . A 68 GLU CG . 19843 1 838 . 1 1 68 68 GLU N N 15 129.229 0.03 . . . . . A 68 GLU N . 19843 1 839 . 1 1 69 69 SER H H 1 9.112 0.003 . . . . . A 69 SER H . 19843 1 840 . 1 1 69 69 SER HA H 1 5.017 0.003 . . . . . A 69 SER HA . 19843 1 841 . 1 1 69 69 SER HB2 H 1 4.238 0.003 . . . . . A 69 SER HB2 . 19843 1 842 . 1 1 69 69 SER HB3 H 1 3.854 0.003 . . . . . A 69 SER HB3 . 19843 1 843 . 1 1 69 69 SER C C 13 171.3 0.03 . . . . . A 69 SER C . 19843 1 844 . 1 1 69 69 SER CA C 13 58.046 0.03 . . . . . A 69 SER CA . 19843 1 845 . 1 1 69 69 SER CB C 13 67.03 0.03 . . . . . A 69 SER CB . 19843 1 846 . 1 1 69 69 SER N N 15 125.649 0.03 . . . . . A 69 SER N . 19843 1 847 . 1 1 70 70 ASN H H 1 8.75 0.003 . . . . . A 70 ASN H . 19843 1 848 . 1 1 70 70 ASN HA H 1 4.917 0.003 . . . . . A 70 ASN HA . 19843 1 849 . 1 1 70 70 ASN HB2 H 1 2.752 0.003 . . . . . A 70 ASN HB2 . 19843 1 850 . 1 1 70 70 ASN HB3 H 1 2.451 0.003 . . . . . A 70 ASN HB3 . 19843 1 851 . 1 1 70 70 ASN HD21 H 1 7.57 0.003 . . . . . A 70 ASN HD21 . 19843 1 852 . 1 1 70 70 ASN HD22 H 1 6.849 0.003 . . . . . A 70 ASN HD22 . 19843 1 853 . 1 1 70 70 ASN C C 13 173.4 0.03 . . . . . A 70 ASN C . 19843 1 854 . 1 1 70 70 ASN CA C 13 53.75 0.03 . . . . . A 70 ASN CA . 19843 1 855 . 1 1 70 70 ASN CB C 13 39.351 0.03 . . . . . A 70 ASN CB . 19843 1 856 . 1 1 70 70 ASN N N 15 124.967 0.03 . . . . . A 70 ASN N . 19843 1 857 . 1 1 70 70 ASN ND2 N 15 115.49 0.03 . . . . . A 70 ASN ND2 . 19843 1 858 . 1 1 71 71 ILE H H 1 9.007 0.003 . . . . . A 71 ILE H . 19843 1 859 . 1 1 71 71 ILE HA H 1 4.069 0.003 . . . . . A 71 ILE HA . 19843 1 860 . 1 1 71 71 ILE HG12 H 1 1.261 0.003 . . . . . A 71 ILE HG12 . 19843 1 861 . 1 1 71 71 ILE HG13 H 1 0.508 0.003 . . . . . A 71 ILE HG13 . 19843 1 862 . 1 1 71 71 ILE HG21 H 1 0.571 0.003 . . . . . A 71 ILE HG21 . 19843 1 863 . 1 1 71 71 ILE HG22 H 1 0.571 0.003 . . . . . A 71 ILE HG22 . 19843 1 864 . 1 1 71 71 ILE HG23 H 1 0.571 0.003 . . . . . A 71 ILE HG23 . 19843 1 865 . 1 1 71 71 ILE HD11 H 1 0.509 0.003 . . . . . A 71 ILE HD11 . 19843 1 866 . 1 1 71 71 ILE HD12 H 1 0.509 0.003 . . . . . A 71 ILE HD12 . 19843 1 867 . 1 1 71 71 ILE HD13 H 1 0.509 0.003 . . . . . A 71 ILE HD13 . 19843 1 868 . 1 1 71 71 ILE C C 13 173.2 0.03 . . . . . A 71 ILE C . 19843 1 869 . 1 1 71 71 ILE CA C 13 57.377 0.03 . . . . . A 71 ILE CA . 19843 1 870 . 1 1 71 71 ILE CB C 13 37.346 0.03 . . . . . A 71 ILE CB . 19843 1 871 . 1 1 71 71 ILE CG1 C 13 27.458 0.03 . . . . . A 71 ILE CG1 . 19843 1 872 . 1 1 71 71 ILE CG2 C 13 19.776 0.03 . . . . . A 71 ILE CG2 . 19843 1 873 . 1 1 71 71 ILE CD1 C 13 9.547 0.03 . . . . . A 71 ILE CD1 . 19843 1 874 . 1 1 71 71 ILE N N 15 129.158 0.03 . . . . . A 71 ILE N . 19843 1 875 . 1 1 72 72 GLN H H 1 8.98 0.003 . . . . . A 72 GLN H . 19843 1 876 . 1 1 72 72 GLN HA H 1 5.565 0.003 . . . . . A 72 GLN HA . 19843 1 877 . 1 1 72 72 GLN HB2 H 1 2.023 0.003 . . . . . A 72 GLN HB2 . 19843 1 878 . 1 1 72 72 GLN HB3 H 1 2.023 0.003 . . . . . A 72 GLN HB3 . 19843 1 879 . 1 1 72 72 GLN HG2 H 1 2.498 0.003 . . . . . A 72 GLN HG2 . 19843 1 880 . 1 1 72 72 GLN HG3 H 1 2.231 0.003 . . . . . A 72 GLN HG3 . 19843 1 881 . 1 1 72 72 GLN HE21 H 1 7.502 0.003 . . . . . A 72 GLN HE21 . 19843 1 882 . 1 1 72 72 GLN HE22 H 1 6.751 0.003 . . . . . A 72 GLN HE22 . 19843 1 883 . 1 1 72 72 GLN C C 13 176.4 0.03 . . . . . A 72 GLN C . 19843 1 884 . 1 1 72 72 GLN CA C 13 54.526 0.03 . . . . . A 72 GLN CA . 19843 1 885 . 1 1 72 72 GLN CB C 13 32.467 0.03 . . . . . A 72 GLN CB . 19843 1 886 . 1 1 72 72 GLN CG C 13 34.83 0.03 . . . . . A 72 GLN CG . 19843 1 887 . 1 1 72 72 GLN N N 15 126.221 0.03 . . . . . A 72 GLN N . 19843 1 888 . 1 1 72 72 GLN NE2 N 15 113.853 0.03 . . . . . A 72 GLN NE2 . 19843 1 889 . 1 1 73 73 THR H H 1 8.747 0.003 . . . . . A 73 THR H . 19843 1 890 . 1 1 73 73 THR HA H 1 4.5 0.003 . . . . . A 73 THR HA . 19843 1 891 . 1 1 73 73 THR HB H 1 5.21 0.003 . . . . . A 73 THR HB . 19843 1 892 . 1 1 73 73 THR HG21 H 1 1.193 0.003 . . . . . A 73 THR HG21 . 19843 1 893 . 1 1 73 73 THR HG22 H 1 1.193 0.003 . . . . . A 73 THR HG22 . 19843 1 894 . 1 1 73 73 THR HG23 H 1 1.193 0.003 . . . . . A 73 THR HG23 . 19843 1 895 . 1 1 73 73 THR C C 13 176.9 0.03 . . . . . A 73 THR C . 19843 1 896 . 1 1 73 73 THR CA C 13 60.56 0.03 . . . . . A 73 THR CA . 19843 1 897 . 1 1 73 73 THR CB C 13 69.884 0.03 . . . . . A 73 THR CB . 19843 1 898 . 1 1 73 73 THR CG2 C 13 23.126 0.03 . . . . . A 73 THR CG2 . 19843 1 899 . 1 1 73 73 THR N N 15 113.83 0.03 . . . . . A 73 THR N . 19843 1 900 . 1 1 74 74 MET H H 1 8.913 0.003 . . . . . A 74 MET H . 19843 1 901 . 1 1 74 74 MET HA H 1 4.233 0.003 . . . . . A 74 MET HA . 19843 1 902 . 1 1 74 74 MET HB2 H 1 2.099 0.003 . . . . . A 74 MET HB2 . 19843 1 903 . 1 1 74 74 MET HB3 H 1 1.818 0.003 . . . . . A 74 MET HB3 . 19843 1 904 . 1 1 74 74 MET HG2 H 1 2.405 0.003 . . . . . A 74 MET HG2 . 19843 1 905 . 1 1 74 74 MET HG3 H 1 2.405 0.003 . . . . . A 74 MET HG3 . 19843 1 906 . 1 1 74 74 MET HE1 H 1 1.78 0.003 . . . . . A 74 MET HE1 . 19843 1 907 . 1 1 74 74 MET HE2 H 1 1.78 0.003 . . . . . A 74 MET HE2 . 19843 1 908 . 1 1 74 74 MET HE3 H 1 1.78 0.003 . . . . . A 74 MET HE3 . 19843 1 909 . 1 1 74 74 MET C C 13 177.9 0.03 . . . . . A 74 MET C . 19843 1 910 . 1 1 74 74 MET CA C 13 59.644 0.03 . . . . . A 74 MET CA . 19843 1 911 . 1 1 74 74 MET CB C 13 33.366 0.03 . . . . . A 74 MET CB . 19843 1 912 . 1 1 74 74 MET CG C 13 31.877 0.03 . . . . . A 74 MET CG . 19843 1 913 . 1 1 74 74 MET CE C 13 16.513 0.03 . . . . . A 74 MET CE . 19843 1 914 . 1 1 74 74 MET N N 15 123.527 0.03 . . . . . A 74 MET N . 19843 1 915 . 1 1 75 75 GLY H H 1 8.155 0.003 . . . . . A 75 GLY H . 19843 1 916 . 1 1 75 75 GLY HA2 H 1 3.757 0.003 . . . . . A 75 GLY HA2 . 19843 1 917 . 1 1 75 75 GLY HA3 H 1 4.241 0.003 . . . . . A 75 GLY HA3 . 19843 1 918 . 1 1 75 75 GLY C C 13 174.8 0.03 . . . . . A 75 GLY C . 19843 1 919 . 1 1 75 75 GLY CA C 13 45.422 0.03 . . . . . A 75 GLY CA . 19843 1 920 . 1 1 75 75 GLY N N 15 107.692 0.03 . . . . . A 75 GLY N . 19843 1 921 . 1 1 76 76 GLY H H 1 7.771 0.003 . . . . . A 76 GLY H . 19843 1 922 . 1 1 76 76 GLY HA2 H 1 3.664 0.003 . . . . . A 76 GLY HA2 . 19843 1 923 . 1 1 76 76 GLY HA3 H 1 4.233 0.003 . . . . . A 76 GLY HA3 . 19843 1 924 . 1 1 76 76 GLY C C 13 174.4 0.03 . . . . . A 76 GLY C . 19843 1 925 . 1 1 76 76 GLY CA C 13 45.613 0.03 . . . . . A 76 GLY CA . 19843 1 926 . 1 1 76 76 GLY N N 15 110.712 0.03 . . . . . A 76 GLY N . 19843 1 927 . 1 1 77 77 LYS H H 1 7.619 0.003 . . . . . A 77 LYS H . 19843 1 928 . 1 1 77 77 LYS HA H 1 4.48 0.003 . . . . . A 77 LYS HA . 19843 1 929 . 1 1 77 77 LYS HB2 H 1 1.798 0.003 . . . . . A 77 LYS HB2 . 19843 1 930 . 1 1 77 77 LYS HB3 H 1 1.877 0.003 . . . . . A 77 LYS HB3 . 19843 1 931 . 1 1 77 77 LYS HG2 H 1 1.298 0.003 . . . . . A 77 LYS HG2 . 19843 1 932 . 1 1 77 77 LYS HG3 H 1 1.395 0.003 . . . . . A 77 LYS HG3 . 19843 1 933 . 1 1 77 77 LYS HD2 H 1 1.586 0.003 . . . . . A 77 LYS HD2 . 19843 1 934 . 1 1 77 77 LYS HD3 H 1 1.586 0.003 . . . . . A 77 LYS HD3 . 19843 1 935 . 1 1 77 77 LYS HE2 H 1 2.909 0.003 . . . . . A 77 LYS HE2 . 19843 1 936 . 1 1 77 77 LYS HE3 H 1 2.909 0.003 . . . . . A 77 LYS HE3 . 19843 1 937 . 1 1 77 77 LYS C C 13 175.7 0.03 . . . . . A 77 LYS C . 19843 1 938 . 1 1 77 77 LYS CA C 13 56.146 0.03 . . . . . A 77 LYS CA . 19843 1 939 . 1 1 77 77 LYS CB C 13 33.1 0.03 . . . . . A 77 LYS CB . 19843 1 940 . 1 1 77 77 LYS CG C 13 25.378 0.03 . . . . . A 77 LYS CG . 19843 1 941 . 1 1 77 77 LYS CD C 13 29.191 0.03 . . . . . A 77 LYS CD . 19843 1 942 . 1 1 77 77 LYS CE C 13 42.486 0.03 . . . . . A 77 LYS CE . 19843 1 943 . 1 1 77 77 LYS N N 15 124.365 0.03 . . . . . A 77 LYS N . 19843 1 944 . 1 1 78 78 THR H H 1 8.49 0.003 . . . . . A 78 THR H . 19843 1 945 . 1 1 78 78 THR HA H 1 5.583 0.003 . . . . . A 78 THR HA . 19843 1 946 . 1 1 78 78 THR HB H 1 3.985 0.003 . . . . . A 78 THR HB . 19843 1 947 . 1 1 78 78 THR HG21 H 1 1.104 0.003 . . . . . A 78 THR HG21 . 19843 1 948 . 1 1 78 78 THR HG22 H 1 1.104 0.003 . . . . . A 78 THR HG22 . 19843 1 949 . 1 1 78 78 THR HG23 H 1 1.104 0.003 . . . . . A 78 THR HG23 . 19843 1 950 . 1 1 78 78 THR C C 13 173.9 0.03 . . . . . A 78 THR C . 19843 1 951 . 1 1 78 78 THR CA C 13 61.306 0.03 . . . . . A 78 THR CA . 19843 1 952 . 1 1 78 78 THR CB C 13 70.656 0.03 . . . . . A 78 THR CB . 19843 1 953 . 1 1 78 78 THR N N 15 120.355 0.03 . . . . . A 78 THR N . 19843 1 954 . 1 1 79 79 PHE H H 1 9.338 0.003 . . . . . A 79 PHE H . 19843 1 955 . 1 1 79 79 PHE HA H 1 4.919 0.003 . . . . . A 79 PHE HA . 19843 1 956 . 1 1 79 79 PHE HB2 H 1 3.014 0.003 . . . . . A 79 PHE HB2 . 19843 1 957 . 1 1 79 79 PHE HB3 H 1 2.879 0.003 . . . . . A 79 PHE HB3 . 19843 1 958 . 1 1 79 79 PHE HD1 H 1 6.84 0.003 . . . . . A 79 PHE HD1 . 19843 1 959 . 1 1 79 79 PHE HD2 H 1 6.84 0.003 . . . . . A 79 PHE HD2 . 19843 1 960 . 1 1 79 79 PHE HE1 H 1 6.525 0.003 . . . . . A 79 PHE HE1 . 19843 1 961 . 1 1 79 79 PHE HE2 H 1 6.525 0.003 . . . . . A 79 PHE HE2 . 19843 1 962 . 1 1 79 79 PHE HZ H 1 6.503 0.003 . . . . . A 79 PHE HZ . 19843 1 963 . 1 1 79 79 PHE C C 13 171.6 0.03 . . . . . A 79 PHE C . 19843 1 964 . 1 1 79 79 PHE CA C 13 55.569 0.03 . . . . . A 79 PHE CA . 19843 1 965 . 1 1 79 79 PHE CB C 13 39.897 0.03 . . . . . A 79 PHE CB . 19843 1 966 . 1 1 79 79 PHE CD2 C 13 132.5 0.03 . . . . . A 79 PHE CD2 . 19843 1 967 . 1 1 79 79 PHE CE2 C 13 129.9 0.03 . . . . . A 79 PHE CE2 . 19843 1 968 . 1 1 79 79 PHE CZ C 13 128 0.03 . . . . . A 79 PHE CZ . 19843 1 969 . 1 1 79 79 PHE N N 15 127.275 0.03 . . . . . A 79 PHE N . 19843 1 970 . 1 1 80 80 LYS H H 1 8.379 0.003 . . . . . A 80 LYS H . 19843 1 971 . 1 1 80 80 LYS HA H 1 4.932 0.003 . . . . . A 80 LYS HA . 19843 1 972 . 1 1 80 80 LYS HB2 H 1 1.733 0.003 . . . . . A 80 LYS HB2 . 19843 1 973 . 1 1 80 80 LYS HB3 H 1 1.52 0.003 . . . . . A 80 LYS HB3 . 19843 1 974 . 1 1 80 80 LYS HG2 H 1 1.381 0.003 . . . . . A 80 LYS HG2 . 19843 1 975 . 1 1 80 80 LYS HG3 H 1 1.381 0.003 . . . . . A 80 LYS HG3 . 19843 1 976 . 1 1 80 80 LYS HD2 H 1 1.458 0.003 . . . . . A 80 LYS HD2 . 19843 1 977 . 1 1 80 80 LYS HD3 H 1 1.458 0.003 . . . . . A 80 LYS HD3 . 19843 1 978 . 1 1 80 80 LYS HE2 H 1 2.901 0.003 . . . . . A 80 LYS HE2 . 19843 1 979 . 1 1 80 80 LYS HE3 H 1 2.901 0.003 . . . . . A 80 LYS HE3 . 19843 1 980 . 1 1 80 80 LYS C C 13 176.1 0.03 . . . . . A 80 LYS C . 19843 1 981 . 1 1 80 80 LYS CA C 13 54.931 0.03 . . . . . A 80 LYS CA . 19843 1 982 . 1 1 80 80 LYS CB C 13 34.559 0.03 . . . . . A 80 LYS CB . 19843 1 983 . 1 1 80 80 LYS CG C 13 25.145 0.03 . . . . . A 80 LYS CG . 19843 1 984 . 1 1 80 80 LYS CD C 13 29.174 0.03 . . . . . A 80 LYS CD . 19843 1 985 . 1 1 80 80 LYS CE C 13 42.14 0.03 . . . . . A 80 LYS CE . 19843 1 986 . 1 1 80 80 LYS N N 15 121.07 0.03 . . . . . A 80 LYS N . 19843 1 987 . 1 1 81 81 ALA H H 1 8.874 0.003 . . . . . A 81 ALA H . 19843 1 988 . 1 1 81 81 ALA HA H 1 4.821 0.003 . . . . . A 81 ALA HA . 19843 1 989 . 1 1 81 81 ALA HB1 H 1 1.25 0.003 . . . . . A 81 ALA HB1 . 19843 1 990 . 1 1 81 81 ALA HB2 H 1 1.25 0.003 . . . . . A 81 ALA HB2 . 19843 1 991 . 1 1 81 81 ALA HB3 H 1 1.25 0.003 . . . . . A 81 ALA HB3 . 19843 1 992 . 1 1 81 81 ALA C C 13 176.2 0.03 . . . . . A 81 ALA C . 19843 1 993 . 1 1 81 81 ALA CA C 13 51.108 0.03 . . . . . A 81 ALA CA . 19843 1 994 . 1 1 81 81 ALA CB C 13 24.31 0.03 . . . . . A 81 ALA CB . 19843 1 995 . 1 1 81 81 ALA N N 15 125.676 0.03 . . . . . A 81 ALA N . 19843 1 996 . 1 1 82 82 THR H H 1 8.941 0.003 . . . . . A 82 THR H . 19843 1 997 . 1 1 82 82 THR HA H 1 4.48 0.003 . . . . . A 82 THR HA . 19843 1 998 . 1 1 82 82 THR HB H 1 3.996 0.003 . . . . . A 82 THR HB . 19843 1 999 . 1 1 82 82 THR HG21 H 1 0.846 0.003 . . . . . A 82 THR HG21 . 19843 1 1000 . 1 1 82 82 THR HG22 H 1 0.846 0.003 . . . . . A 82 THR HG22 . 19843 1 1001 . 1 1 82 82 THR HG23 H 1 0.846 0.003 . . . . . A 82 THR HG23 . 19843 1 1002 . 1 1 82 82 THR C C 13 172.9 0.03 . . . . . A 82 THR C . 19843 1 1003 . 1 1 82 82 THR CA C 13 61.874 0.03 . . . . . A 82 THR CA . 19843 1 1004 . 1 1 82 82 THR CB C 13 68.955 0.03 . . . . . A 82 THR CB . 19843 1 1005 . 1 1 82 82 THR N N 15 122.024 0.03 . . . . . A 82 THR N . 19843 1 1006 . 1 1 83 83 VAL H H 1 9.57 0.003 . . . . . A 83 VAL H . 19843 1 1007 . 1 1 83 83 VAL HA H 1 3.74 0.003 . . . . . A 83 VAL HA . 19843 1 1008 . 1 1 83 83 VAL HB H 1 1.503 0.003 . . . . . A 83 VAL HB . 19843 1 1009 . 1 1 83 83 VAL HG11 H 1 0.401 0.003 . . . . . A 83 VAL HG11 . 19843 1 1010 . 1 1 83 83 VAL HG12 H 1 0.401 0.003 . . . . . A 83 VAL HG12 . 19843 1 1011 . 1 1 83 83 VAL HG13 H 1 0.401 0.003 . . . . . A 83 VAL HG13 . 19843 1 1012 . 1 1 83 83 VAL HG21 H 1 -0.089 0.003 . . . . . A 83 VAL HG21 . 19843 1 1013 . 1 1 83 83 VAL HG22 H 1 -0.089 0.003 . . . . . A 83 VAL HG22 . 19843 1 1014 . 1 1 83 83 VAL HG23 H 1 -0.089 0.003 . . . . . A 83 VAL HG23 . 19843 1 1015 . 1 1 83 83 VAL C C 13 175.2 0.03 . . . . . A 83 VAL C . 19843 1 1016 . 1 1 83 83 VAL CA C 13 62.41 0.03 . . . . . A 83 VAL CA . 19843 1 1017 . 1 1 83 83 VAL CB C 13 32.277 0.03 . . . . . A 83 VAL CB . 19843 1 1018 . 1 1 83 83 VAL CG1 C 13 22.553 0.03 . . . . . A 83 VAL CG1 . 19843 1 1019 . 1 1 83 83 VAL CG2 C 13 21.046 0.03 . . . . . A 83 VAL CG2 . 19843 1 1020 . 1 1 83 83 VAL N N 15 133.618 0.03 . . . . . A 83 VAL N . 19843 1 1021 . 1 1 84 84 GLN H H 1 8.283 0.003 . . . . . A 84 GLN H . 19843 1 1022 . 1 1 84 84 GLN HA H 1 4.921 0.003 . . . . . A 84 GLN HA . 19843 1 1023 . 1 1 84 84 GLN HB2 H 1 2.102 0.003 . . . . . A 84 GLN HB2 . 19843 1 1024 . 1 1 84 84 GLN HB3 H 1 1.688 0.003 . . . . . A 84 GLN HB3 . 19843 1 1025 . 1 1 84 84 GLN HG2 H 1 2.39 0.003 . . . . . A 84 GLN HG2 . 19843 1 1026 . 1 1 84 84 GLN HG3 H 1 2.29 0.003 . . . . . A 84 GLN HG3 . 19843 1 1027 . 1 1 84 84 GLN HE21 H 1 7.45 0.003 . . . . . A 84 GLN HE21 . 19843 1 1028 . 1 1 84 84 GLN HE22 H 1 6.901 0.003 . . . . . A 84 GLN HE22 . 19843 1 1029 . 1 1 84 84 GLN C C 13 174.4 0.03 . . . . . A 84 GLN C . 19843 1 1030 . 1 1 84 84 GLN CA C 13 54.058 0.03 . . . . . A 84 GLN CA . 19843 1 1031 . 1 1 84 84 GLN CB C 13 31.331 0.03 . . . . . A 84 GLN CB . 19843 1 1032 . 1 1 84 84 GLN CG C 13 32.619 0.03 . . . . . A 84 GLN CG . 19843 1 1033 . 1 1 84 84 GLN N N 15 127.425 0.03 . . . . . A 84 GLN N . 19843 1 1034 . 1 1 84 84 GLN NE2 N 15 113.26 0.03 . . . . . A 84 GLN NE2 . 19843 1 1035 . 1 1 85 85 MET H H 1 8.776 0.003 . . . . . A 85 MET H . 19843 1 1036 . 1 1 85 85 MET HA H 1 5.556 0.003 . . . . . A 85 MET HA . 19843 1 1037 . 1 1 85 85 MET HB2 H 1 2.521 0.003 . . . . . A 85 MET HB2 . 19843 1 1038 . 1 1 85 85 MET HB3 H 1 2.521 0.003 . . . . . A 85 MET HB3 . 19843 1 1039 . 1 1 85 85 MET HG2 H 1 2.29 0.003 . . . . . A 85 MET HG2 . 19843 1 1040 . 1 1 85 85 MET HG3 H 1 2.29 0.003 . . . . . A 85 MET HG3 . 19843 1 1041 . 1 1 85 85 MET HE1 H 1 2.253 0.003 . . . . . A 85 MET HE1 . 19843 1 1042 . 1 1 85 85 MET HE2 H 1 2.253 0.003 . . . . . A 85 MET HE2 . 19843 1 1043 . 1 1 85 85 MET HE3 H 1 2.253 0.003 . . . . . A 85 MET HE3 . 19843 1 1044 . 1 1 85 85 MET C C 13 175.5 0.03 . . . . . A 85 MET C . 19843 1 1045 . 1 1 85 85 MET CA C 13 54.611 0.03 . . . . . A 85 MET CA . 19843 1 1046 . 1 1 85 85 MET CB C 13 35.819 0.03 . . . . . A 85 MET CB . 19843 1 1047 . 1 1 85 85 MET CG C 13 32.583 0.03 . . . . . A 85 MET CG . 19843 1 1048 . 1 1 85 85 MET CE C 13 17.695 0.03 . . . . . A 85 MET CE . 19843 1 1049 . 1 1 85 85 MET N N 15 122.734 0.03 . . . . . A 85 MET N . 19843 1 1050 . 1 1 86 86 GLU H H 1 9.093 0.003 . . . . . A 86 GLU H . 19843 1 1051 . 1 1 86 86 GLU HA H 1 4.642 0.003 . . . . . A 86 GLU HA . 19843 1 1052 . 1 1 86 86 GLU HB2 H 1 1.821 0.003 . . . . . A 86 GLU HB2 . 19843 1 1053 . 1 1 86 86 GLU HB3 H 1 1.91 0.003 . . . . . A 86 GLU HB3 . 19843 1 1054 . 1 1 86 86 GLU HG2 H 1 2.107 0.003 . . . . . A 86 GLU HG2 . 19843 1 1055 . 1 1 86 86 GLU HG3 H 1 2.107 0.003 . . . . . A 86 GLU HG3 . 19843 1 1056 . 1 1 86 86 GLU C C 13 177 0.03 . . . . . A 86 GLU C . 19843 1 1057 . 1 1 86 86 GLU CA C 13 54.885 0.03 . . . . . A 86 GLU CA . 19843 1 1058 . 1 1 86 86 GLU CB C 13 31.464 0.03 . . . . . A 86 GLU CB . 19843 1 1059 . 1 1 86 86 GLU CG C 13 35.789 0.03 . . . . . A 86 GLU CG . 19843 1 1060 . 1 1 86 86 GLU N N 15 129.873 0.03 . . . . . A 86 GLU N . 19843 1 1061 . 1 1 87 87 GLY H H 1 9.251 0.003 . . . . . A 87 GLY H . 19843 1 1062 . 1 1 87 87 GLY HA2 H 1 3.68 0.003 . . . . . A 87 GLY HA2 . 19843 1 1063 . 1 1 87 87 GLY HA3 H 1 3.89 0.003 . . . . . A 87 GLY HA3 . 19843 1 1064 . 1 1 87 87 GLY C C 13 175.3 0.03 . . . . . A 87 GLY C . 19843 1 1065 . 1 1 87 87 GLY CA C 13 47.818 0.03 . . . . . A 87 GLY CA . 19843 1 1066 . 1 1 87 87 GLY N N 15 120.82 0.03 . . . . . A 87 GLY N . 19843 1 1067 . 1 1 88 88 GLY H H 1 8.723 0.003 . . . . . A 88 GLY H . 19843 1 1068 . 1 1 88 88 GLY HA2 H 1 3.68 0.003 . . . . . A 88 GLY HA2 . 19843 1 1069 . 1 1 88 88 GLY HA3 H 1 4.1 0.003 . . . . . A 88 GLY HA3 . 19843 1 1070 . 1 1 88 88 GLY C C 13 172.9 0.03 . . . . . A 88 GLY C . 19843 1 1071 . 1 1 88 88 GLY CA C 13 45.475 0.03 . . . . . A 88 GLY CA . 19843 1 1072 . 1 1 88 88 GLY N N 15 112.669 0.03 . . . . . A 88 GLY N . 19843 1 1073 . 1 1 89 89 LYS H H 1 7.883 0.003 . . . . . A 89 LYS H . 19843 1 1074 . 1 1 89 89 LYS HA H 1 5.05 0.003 . . . . . A 89 LYS HA . 19843 1 1075 . 1 1 89 89 LYS HB2 H 1 1.74 0.003 . . . . . A 89 LYS HB2 . 19843 1 1076 . 1 1 89 89 LYS HB3 H 1 1.838 0.003 . . . . . A 89 LYS HB3 . 19843 1 1077 . 1 1 89 89 LYS HG2 H 1 1.29 0.003 . . . . . A 89 LYS HG2 . 19843 1 1078 . 1 1 89 89 LYS HG3 H 1 1.43 0.003 . . . . . A 89 LYS HG3 . 19843 1 1079 . 1 1 89 89 LYS HD2 H 1 1.569 0.003 . . . . . A 89 LYS HD2 . 19843 1 1080 . 1 1 89 89 LYS HD3 H 1 1.569 0.003 . . . . . A 89 LYS HD3 . 19843 1 1081 . 1 1 89 89 LYS HE2 H 1 2.958 0.003 . . . . . A 89 LYS HE2 . 19843 1 1082 . 1 1 89 89 LYS HE3 H 1 2.958 0.003 . . . . . A 89 LYS HE3 . 19843 1 1083 . 1 1 89 89 LYS C C 13 175.9 0.03 . . . . . A 89 LYS C . 19843 1 1084 . 1 1 89 89 LYS CA C 13 55.1 0.03 . . . . . A 89 LYS CA . 19843 1 1085 . 1 1 89 89 LYS CB C 13 34.705 0.03 . . . . . A 89 LYS CB . 19843 1 1086 . 1 1 89 89 LYS CG C 13 24.864 0.03 . . . . . A 89 LYS CG . 19843 1 1087 . 1 1 89 89 LYS CD C 13 29.691 0.03 . . . . . A 89 LYS CD . 19843 1 1088 . 1 1 89 89 LYS CE C 13 41.831 0.03 . . . . . A 89 LYS CE . 19843 1 1089 . 1 1 89 89 LYS N N 15 122.617 0.03 . . . . . A 89 LYS N . 19843 1 1090 . 1 1 90 90 LEU H H 1 9.062 0.003 . . . . . A 90 LEU H . 19843 1 1091 . 1 1 90 90 LEU HA H 1 4.906 0.003 . . . . . A 90 LEU HA . 19843 1 1092 . 1 1 90 90 LEU HB2 H 1 1.432 0.003 . . . . . A 90 LEU HB2 . 19843 1 1093 . 1 1 90 90 LEU HB3 H 1 0.708 0.003 . . . . . A 90 LEU HB3 . 19843 1 1094 . 1 1 90 90 LEU HG H 1 1.231 0.003 . . . . . A 90 LEU HG . 19843 1 1095 . 1 1 90 90 LEU HD11 H 1 -0.113 0.003 . . . . . A 90 LEU HD11 . 19843 1 1096 . 1 1 90 90 LEU HD12 H 1 -0.113 0.003 . . . . . A 90 LEU HD12 . 19843 1 1097 . 1 1 90 90 LEU HD13 H 1 -0.113 0.003 . . . . . A 90 LEU HD13 . 19843 1 1098 . 1 1 90 90 LEU HD21 H 1 0.257 0.003 . . . . . A 90 LEU HD21 . 19843 1 1099 . 1 1 90 90 LEU HD22 H 1 0.257 0.003 . . . . . A 90 LEU HD22 . 19843 1 1100 . 1 1 90 90 LEU HD23 H 1 0.257 0.003 . . . . . A 90 LEU HD23 . 19843 1 1101 . 1 1 90 90 LEU C C 13 176.8 0.03 . . . . . A 90 LEU C . 19843 1 1102 . 1 1 90 90 LEU CA C 13 54.128 0.03 . . . . . A 90 LEU CA . 19843 1 1103 . 1 1 90 90 LEU CB C 13 42.99 0.03 . . . . . A 90 LEU CB . 19843 1 1104 . 1 1 90 90 LEU CG C 13 30.177 0.03 . . . . . A 90 LEU CG . 19843 1 1105 . 1 1 90 90 LEU CD1 C 13 26.43 0.03 . . . . . A 90 LEU CD1 . 19843 1 1106 . 1 1 90 90 LEU CD2 C 13 23.685 0.03 . . . . . A 90 LEU CD2 . 19843 1 1107 . 1 1 90 90 LEU N N 15 125.886 0.03 . . . . . A 90 LEU N . 19843 1 1108 . 1 1 91 91 VAL H H 1 8.791 0.003 . . . . . A 91 VAL H . 19843 1 1109 . 1 1 91 91 VAL HA H 1 4.798 0.003 . . . . . A 91 VAL HA . 19843 1 1110 . 1 1 91 91 VAL HB H 1 1.616 0.003 . . . . . A 91 VAL HB . 19843 1 1111 . 1 1 91 91 VAL HG11 H 1 0.79 0.003 . . . . . A 91 VAL HG11 . 19843 1 1112 . 1 1 91 91 VAL HG12 H 1 0.79 0.003 . . . . . A 91 VAL HG12 . 19843 1 1113 . 1 1 91 91 VAL HG13 H 1 0.79 0.003 . . . . . A 91 VAL HG13 . 19843 1 1114 . 1 1 91 91 VAL HG21 H 1 0.707 0.003 . . . . . A 91 VAL HG21 . 19843 1 1115 . 1 1 91 91 VAL HG22 H 1 0.707 0.003 . . . . . A 91 VAL HG22 . 19843 1 1116 . 1 1 91 91 VAL HG23 H 1 0.707 0.003 . . . . . A 91 VAL HG23 . 19843 1 1117 . 1 1 91 91 VAL C C 13 175 0.03 . . . . . A 91 VAL C . 19843 1 1118 . 1 1 91 91 VAL CA C 13 61.176 0.03 . . . . . A 91 VAL CA . 19843 1 1119 . 1 1 91 91 VAL CB C 13 35.762 0.03 . . . . . A 91 VAL CB . 19843 1 1120 . 1 1 91 91 VAL CG1 C 13 21.426 0.03 . . . . . A 91 VAL CG1 . 19843 1 1121 . 1 1 91 91 VAL CG2 C 13 21.378 0.03 . . . . . A 91 VAL CG2 . 19843 1 1122 . 1 1 91 91 VAL N N 15 123.5 0.03 . . . . . A 91 VAL N . 19843 1 1123 . 1 1 92 92 VAL H H 1 8.477 0.003 . . . . . A 92 VAL H . 19843 1 1124 . 1 1 92 92 VAL HA H 1 4.36 0.003 . . . . . A 92 VAL HA . 19843 1 1125 . 1 1 92 92 VAL HB H 1 1.377 0.003 . . . . . A 92 VAL HB . 19843 1 1126 . 1 1 92 92 VAL HG11 H 1 0.512 0.003 . . . . . A 92 VAL HG11 . 19843 1 1127 . 1 1 92 92 VAL HG12 H 1 0.512 0.003 . . . . . A 92 VAL HG12 . 19843 1 1128 . 1 1 92 92 VAL HG13 H 1 0.512 0.003 . . . . . A 92 VAL HG13 . 19843 1 1129 . 1 1 92 92 VAL HG21 H 1 0.45 0.003 . . . . . A 92 VAL HG21 . 19843 1 1130 . 1 1 92 92 VAL HG22 H 1 0.45 0.003 . . . . . A 92 VAL HG22 . 19843 1 1131 . 1 1 92 92 VAL HG23 H 1 0.45 0.003 . . . . . A 92 VAL HG23 . 19843 1 1132 . 1 1 92 92 VAL C C 13 172.8 0.03 . . . . . A 92 VAL C . 19843 1 1133 . 1 1 92 92 VAL CA C 13 59.785 0.03 . . . . . A 92 VAL CA . 19843 1 1134 . 1 1 92 92 VAL CB C 13 35.409 0.03 . . . . . A 92 VAL CB . 19843 1 1135 . 1 1 92 92 VAL CG1 C 13 22.625 0.03 . . . . . A 92 VAL CG1 . 19843 1 1136 . 1 1 92 92 VAL CG2 C 13 20.96 0.03 . . . . . A 92 VAL CG2 . 19843 1 1137 . 1 1 92 92 VAL N N 15 125.622 0.03 . . . . . A 92 VAL N . 19843 1 1138 . 1 1 93 93 ASN H H 1 8.104 0.003 . . . . . A 93 ASN H . 19843 1 1139 . 1 1 93 93 ASN HA H 1 5.363 0.003 . . . . . A 93 ASN HA . 19843 1 1140 . 1 1 93 93 ASN HB2 H 1 2.634 0.003 . . . . . A 93 ASN HB2 . 19843 1 1141 . 1 1 93 93 ASN HB3 H 1 2.489 0.003 . . . . . A 93 ASN HB3 . 19843 1 1142 . 1 1 93 93 ASN HD21 H 1 7.826 0.003 . . . . . A 93 ASN HD21 . 19843 1 1143 . 1 1 93 93 ASN HD22 H 1 7.189 0.003 . . . . . A 93 ASN HD22 . 19843 1 1144 . 1 1 93 93 ASN C C 13 173 0.03 . . . . . A 93 ASN C . 19843 1 1145 . 1 1 93 93 ASN CA C 13 53.38 0.03 . . . . . A 93 ASN CA . 19843 1 1146 . 1 1 93 93 ASN CB C 13 42.652 0.03 . . . . . A 93 ASN CB . 19843 1 1147 . 1 1 93 93 ASN N N 15 124.962 0.03 . . . . . A 93 ASN N . 19843 1 1148 . 1 1 93 93 ASN ND2 N 15 119.349 0.03 . . . . . A 93 ASN ND2 . 19843 1 1149 . 1 1 94 94 PHE H H 1 9.053 0.003 . . . . . A 94 PHE H . 19843 1 1150 . 1 1 94 94 PHE HA H 1 5.369 0.003 . . . . . A 94 PHE HA . 19843 1 1151 . 1 1 94 94 PHE HB2 H 1 3.452 0.003 . . . . . A 94 PHE HB2 . 19843 1 1152 . 1 1 94 94 PHE HB3 H 1 2.77 0.003 . . . . . A 94 PHE HB3 . 19843 1 1153 . 1 1 94 94 PHE HD1 H 1 7.189 0.003 . . . . . A 94 PHE HD1 . 19843 1 1154 . 1 1 94 94 PHE HD2 H 1 7.189 0.003 . . . . . A 94 PHE HD2 . 19843 1 1155 . 1 1 94 94 PHE HE1 H 1 7.109 0.003 . . . . . A 94 PHE HE1 . 19843 1 1156 . 1 1 94 94 PHE HE2 H 1 7.109 0.003 . . . . . A 94 PHE HE2 . 19843 1 1157 . 1 1 94 94 PHE HZ H 1 6.961 0.003 . . . . . A 94 PHE HZ . 19843 1 1158 . 1 1 94 94 PHE CA C 13 53.724 0.03 . . . . . A 94 PHE CA . 19843 1 1159 . 1 1 94 94 PHE CB C 13 39.3 0.03 . . . . . A 94 PHE CB . 19843 1 1160 . 1 1 94 94 PHE CD1 C 13 131.8 0.03 . . . . . A 94 PHE CD1 . 19843 1 1161 . 1 1 94 94 PHE CE1 C 13 130.3 0.03 . . . . . A 94 PHE CE1 . 19843 1 1162 . 1 1 94 94 PHE CZ C 13 128.3 0.03 . . . . . A 94 PHE CZ . 19843 1 1163 . 1 1 94 94 PHE N N 15 125.723 0.03 . . . . . A 94 PHE N . 19843 1 1164 . 1 1 95 95 PRO HA H 1 4.339 0.003 . . . . . A 95 PRO HA . 19843 1 1165 . 1 1 95 95 PRO HB2 H 1 2.274 0.003 . . . . . A 95 PRO HB2 . 19843 1 1166 . 1 1 95 95 PRO HB3 H 1 1.891 0.003 . . . . . A 95 PRO HB3 . 19843 1 1167 . 1 1 95 95 PRO HG2 H 1 2.16 0.003 . . . . . A 95 PRO HG2 . 19843 1 1168 . 1 1 95 95 PRO HG3 H 1 1.989 0.003 . . . . . A 95 PRO HG3 . 19843 1 1169 . 1 1 95 95 PRO HD2 H 1 3.996 0.003 . . . . . A 95 PRO HD2 . 19843 1 1170 . 1 1 95 95 PRO HD3 H 1 3.589 0.003 . . . . . A 95 PRO HD3 . 19843 1 1171 . 1 1 95 95 PRO CA C 13 65.861 0.03 . . . . . A 95 PRO CA . 19843 1 1172 . 1 1 95 95 PRO CB C 13 30.636 0.03 . . . . . A 95 PRO CB . 19843 1 1173 . 1 1 95 95 PRO CG C 13 28.7 0.03 . . . . . A 95 PRO CG . 19843 1 1174 . 1 1 95 95 PRO CD C 13 50.425 0.03 . . . . . A 95 PRO CD . 19843 1 1175 . 1 1 96 96 ASN H H 1 7.779 0.003 . . . . . A 96 ASN H . 19843 1 1176 . 1 1 96 96 ASN HA H 1 4.537 0.003 . . . . . A 96 ASN HA . 19843 1 1177 . 1 1 96 96 ASN HB2 H 1 3.188 0.003 . . . . . A 96 ASN HB2 . 19843 1 1178 . 1 1 96 96 ASN HB3 H 1 2.715 0.003 . . . . . A 96 ASN HB3 . 19843 1 1179 . 1 1 96 96 ASN HD21 H 1 7.58 0.003 . . . . . A 96 ASN HD21 . 19843 1 1180 . 1 1 96 96 ASN HD22 H 1 6.813 0.003 . . . . . A 96 ASN HD22 . 19843 1 1181 . 1 1 96 96 ASN C C 13 173.1 0.03 . . . . . A 96 ASN C . 19843 1 1182 . 1 1 96 96 ASN CA C 13 54.211 0.03 . . . . . A 96 ASN CA . 19843 1 1183 . 1 1 96 96 ASN CB C 13 39.73 0.03 . . . . . A 96 ASN CB . 19843 1 1184 . 1 1 96 96 ASN N N 15 121.15 0.03 . . . . . A 96 ASN N . 19843 1 1185 . 1 1 96 96 ASN ND2 N 15 115.07 0.03 . . . . . A 96 ASN ND2 . 19843 1 1186 . 1 1 97 97 TYR H H 1 7.914 0.003 . . . . . A 97 TYR H . 19843 1 1187 . 1 1 97 97 TYR HA H 1 5.081 0.003 . . . . . A 97 TYR HA . 19843 1 1188 . 1 1 97 97 TYR HB2 H 1 2.945 0.003 . . . . . A 97 TYR HB2 . 19843 1 1189 . 1 1 97 97 TYR HB3 H 1 2.63 0.003 . . . . . A 97 TYR HB3 . 19843 1 1190 . 1 1 97 97 TYR HD1 H 1 6.702 0.003 . . . . . A 97 TYR HD1 . 19843 1 1191 . 1 1 97 97 TYR HD2 H 1 6.702 0.003 . . . . . A 97 TYR HD2 . 19843 1 1192 . 1 1 97 97 TYR HE1 H 1 6.52 0.003 . . . . . A 97 TYR HE1 . 19843 1 1193 . 1 1 97 97 TYR HE2 H 1 6.52 0.003 . . . . . A 97 TYR HE2 . 19843 1 1194 . 1 1 97 97 TYR C C 13 173.1 0.03 . . . . . A 97 TYR C . 19843 1 1195 . 1 1 97 97 TYR CA C 13 59.513 0.03 . . . . . A 97 TYR CA . 19843 1 1196 . 1 1 97 97 TYR CB C 13 43.2 0.03 . . . . . A 97 TYR CB . 19843 1 1197 . 1 1 97 97 TYR CD1 C 13 132.2 0.03 . . . . . A 97 TYR CD1 . 19843 1 1198 . 1 1 97 97 TYR CE1 C 13 116.8 0.03 . . . . . A 97 TYR CE1 . 19843 1 1199 . 1 1 97 97 TYR N N 15 118.785 0.03 . . . . . A 97 TYR N . 19843 1 1200 . 1 1 98 98 HIS H H 1 7.844 0.003 . . . . . A 98 HIS H . 19843 1 1201 . 1 1 98 98 HIS HA H 1 5.271 0.003 . . . . . A 98 HIS HA . 19843 1 1202 . 1 1 98 98 HIS HB2 H 1 3.127 0.003 . . . . . A 98 HIS HB2 . 19843 1 1203 . 1 1 98 98 HIS HB3 H 1 2.931 0.003 . . . . . A 98 HIS HB3 . 19843 1 1204 . 1 1 98 98 HIS HD2 H 1 7.315 0.003 . . . . . A 98 HIS HD2 . 19843 1 1205 . 1 1 98 98 HIS HE1 H 1 8.306 0.003 . . . . . A 98 HIS HE1 . 19843 1 1206 . 1 1 98 98 HIS C C 13 171.8 0.03 . . . . . A 98 HIS C . 19843 1 1207 . 1 1 98 98 HIS CA C 13 54.033 0.03 . . . . . A 98 HIS CA . 19843 1 1208 . 1 1 98 98 HIS CB C 13 32.63 0.03 . . . . . A 98 HIS CB . 19843 1 1209 . 1 1 98 98 HIS CD2 C 13 120.6 0.03 . . . . . A 98 HIS CD2 . 19843 1 1210 . 1 1 98 98 HIS CE1 C 13 136.2 0.03 . . . . . A 98 HIS CE1 . 19843 1 1211 . 1 1 98 98 HIS N N 15 129.852 0.03 . . . . . A 98 HIS N . 19843 1 1212 . 1 1 99 99 GLN H H 1 7.985 0.003 . . . . . A 99 GLN H . 19843 1 1213 . 1 1 99 99 GLN HA H 1 5.387 0.003 . . . . . A 99 GLN HA . 19843 1 1214 . 1 1 99 99 GLN HG2 H 1 1.611 0.003 . . . . . A 99 GLN HG2 . 19843 1 1215 . 1 1 99 99 GLN HG3 H 1 2.727 0.003 . . . . . A 99 GLN HG3 . 19843 1 1216 . 1 1 99 99 GLN HE21 H 1 6.189 0.003 . . . . . A 99 GLN HE21 . 19843 1 1217 . 1 1 99 99 GLN HE22 H 1 5.59 0.003 . . . . . A 99 GLN HE22 . 19843 1 1218 . 1 1 99 99 GLN C C 13 174.8 0.03 . . . . . A 99 GLN C . 19843 1 1219 . 1 1 99 99 GLN CA C 13 54.544 0.03 . . . . . A 99 GLN CA . 19843 1 1220 . 1 1 99 99 GLN CB C 13 32.463 0.03 . . . . . A 99 GLN CB . 19843 1 1221 . 1 1 99 99 GLN CG C 13 33.462 0.03 . . . . . A 99 GLN CG . 19843 1 1222 . 1 1 99 99 GLN N N 15 128.968 0.03 . . . . . A 99 GLN N . 19843 1 1223 . 1 1 99 99 GLN NE2 N 15 108.58 0.03 . . . . . A 99 GLN NE2 . 19843 1 1224 . 1 1 100 100 THR H H 1 8.74 0.003 . . . . . A 100 THR H . 19843 1 1225 . 1 1 100 100 THR HA H 1 5.58 0.003 . . . . . A 100 THR HA . 19843 1 1226 . 1 1 100 100 THR HB H 1 4.062 0.003 . . . . . A 100 THR HB . 19843 1 1227 . 1 1 100 100 THR HG21 H 1 1.11 0.003 . . . . . A 100 THR HG21 . 19843 1 1228 . 1 1 100 100 THR HG22 H 1 1.11 0.003 . . . . . A 100 THR HG22 . 19843 1 1229 . 1 1 100 100 THR HG23 H 1 1.11 0.003 . . . . . A 100 THR HG23 . 19843 1 1230 . 1 1 100 100 THR C C 13 174.2 0.03 . . . . . A 100 THR C . 19843 1 1231 . 1 1 100 100 THR CA C 13 59.808 0.03 . . . . . A 100 THR CA . 19843 1 1232 . 1 1 100 100 THR CB C 13 71.927 0.03 . . . . . A 100 THR CB . 19843 1 1233 . 1 1 100 100 THR CG2 C 13 22.03 0.03 . . . . . A 100 THR CG2 . 19843 1 1234 . 1 1 100 100 THR N N 15 117.419 0.03 . . . . . A 100 THR N . 19843 1 1235 . 1 1 101 101 SER H H 1 8.624 0.003 . . . . . A 101 SER H . 19843 1 1236 . 1 1 101 101 SER HA H 1 5.451 0.003 . . . . . A 101 SER HA . 19843 1 1237 . 1 1 101 101 SER HB2 H 1 3.965 0.003 . . . . . A 101 SER HB2 . 19843 1 1238 . 1 1 101 101 SER HB3 H 1 3.599 0.003 . . . . . A 101 SER HB3 . 19843 1 1239 . 1 1 101 101 SER C C 13 172.6 0.03 . . . . . A 101 SER C . 19843 1 1240 . 1 1 101 101 SER CA C 13 57.92 0.03 . . . . . A 101 SER CA . 19843 1 1241 . 1 1 101 101 SER CB C 13 66.137 0.03 . . . . . A 101 SER CB . 19843 1 1242 . 1 1 101 101 SER N N 15 119.338 0.03 . . . . . A 101 SER N . 19843 1 1243 . 1 1 102 102 GLU H H 1 9.138 0.003 . . . . . A 102 GLU H . 19843 1 1244 . 1 1 102 102 GLU HA H 1 4.97 0.003 . . . . . A 102 GLU HA . 19843 1 1245 . 1 1 102 102 GLU HG2 H 1 2.23 0.003 . . . . . A 102 GLU HG2 . 19843 1 1246 . 1 1 102 102 GLU HG3 H 1 2.085 0.003 . . . . . A 102 GLU HG3 . 19843 1 1247 . 1 1 102 102 GLU C C 13 172.7 0.03 . . . . . A 102 GLU C . 19843 1 1248 . 1 1 102 102 GLU CA C 13 55.405 0.03 . . . . . A 102 GLU CA . 19843 1 1249 . 1 1 102 102 GLU CB C 13 34.797 0.03 . . . . . A 102 GLU CB . 19843 1 1250 . 1 1 102 102 GLU CG C 13 36.076 0.03 . . . . . A 102 GLU CG . 19843 1 1251 . 1 1 102 102 GLU N N 15 127.385 0.03 . . . . . A 102 GLU N . 19843 1 1252 . 1 1 103 103 ILE H H 1 8.398 0.003 . . . . . A 103 ILE H . 19843 1 1253 . 1 1 103 103 ILE HA H 1 4.974 0.003 . . . . . A 103 ILE HA . 19843 1 1254 . 1 1 103 103 ILE HB H 1 1.637 0.003 . . . . . A 103 ILE HB . 19843 1 1255 . 1 1 103 103 ILE HG12 H 1 0.648 0.003 . . . . . A 103 ILE HG12 . 19843 1 1256 . 1 1 103 103 ILE HG13 H 1 0.318 0.003 . . . . . A 103 ILE HG13 . 19843 1 1257 . 1 1 103 103 ILE HG21 H 1 0.636 0.003 . . . . . A 103 ILE HG21 . 19843 1 1258 . 1 1 103 103 ILE HG22 H 1 0.636 0.003 . . . . . A 103 ILE HG22 . 19843 1 1259 . 1 1 103 103 ILE HG23 H 1 0.636 0.003 . . . . . A 103 ILE HG23 . 19843 1 1260 . 1 1 103 103 ILE HD11 H 1 0.325 0.003 . . . . . A 103 ILE HD11 . 19843 1 1261 . 1 1 103 103 ILE HD12 H 1 0.325 0.003 . . . . . A 103 ILE HD12 . 19843 1 1262 . 1 1 103 103 ILE HD13 H 1 0.325 0.003 . . . . . A 103 ILE HD13 . 19843 1 1263 . 1 1 103 103 ILE C C 13 176.4 0.03 . . . . . A 103 ILE C . 19843 1 1264 . 1 1 103 103 ILE CA C 13 57.479 0.03 . . . . . A 103 ILE CA . 19843 1 1265 . 1 1 103 103 ILE CB C 13 35.168 0.03 . . . . . A 103 ILE CB . 19843 1 1266 . 1 1 103 103 ILE CG1 C 13 25.056 0.03 . . . . . A 103 ILE CG1 . 19843 1 1267 . 1 1 103 103 ILE CG2 C 13 17.07 0.03 . . . . . A 103 ILE CG2 . 19843 1 1268 . 1 1 103 103 ILE CD1 C 13 10.797 0.03 . . . . . A 103 ILE CD1 . 19843 1 1269 . 1 1 103 103 ILE N N 15 127.226 0.03 . . . . . A 103 ILE N . 19843 1 1270 . 1 1 104 104 VAL H H 1 9.104 0.003 . . . . . A 104 VAL H . 19843 1 1271 . 1 1 104 104 VAL HA H 1 4.201 0.003 . . . . . A 104 VAL HA . 19843 1 1272 . 1 1 104 104 VAL HB H 1 1.887 0.003 . . . . . A 104 VAL HB . 19843 1 1273 . 1 1 104 104 VAL HG11 H 1 0.843 0.003 . . . . . A 104 VAL HG11 . 19843 1 1274 . 1 1 104 104 VAL HG12 H 1 0.843 0.003 . . . . . A 104 VAL HG12 . 19843 1 1275 . 1 1 104 104 VAL HG13 H 1 0.843 0.003 . . . . . A 104 VAL HG13 . 19843 1 1276 . 1 1 104 104 VAL HG21 H 1 0.763 0.003 . . . . . A 104 VAL HG21 . 19843 1 1277 . 1 1 104 104 VAL HG22 H 1 0.763 0.003 . . . . . A 104 VAL HG22 . 19843 1 1278 . 1 1 104 104 VAL HG23 H 1 0.763 0.003 . . . . . A 104 VAL HG23 . 19843 1 1279 . 1 1 104 104 VAL C C 13 177.2 0.03 . . . . . A 104 VAL C . 19843 1 1280 . 1 1 104 104 VAL CA C 13 61.414 0.03 . . . . . A 104 VAL CA . 19843 1 1281 . 1 1 104 104 VAL CB C 13 33.442 0.03 . . . . . A 104 VAL CB . 19843 1 1282 . 1 1 104 104 VAL CG1 C 13 20.883 0.03 . . . . . A 104 VAL CG1 . 19843 1 1283 . 1 1 104 104 VAL CG2 C 13 20.392 0.03 . . . . . A 104 VAL CG2 . 19843 1 1284 . 1 1 104 104 VAL N N 15 132.916 0.03 . . . . . A 104 VAL N . 19843 1 1285 . 1 1 105 105 GLY H H 1 9.235 0.003 . . . . . A 105 GLY H . 19843 1 1286 . 1 1 105 105 GLY HA2 H 1 3.68 0.003 . . . . . A 105 GLY HA2 . 19843 1 1287 . 1 1 105 105 GLY HA3 H 1 3.888 0.003 . . . . . A 105 GLY HA3 . 19843 1 1288 . 1 1 105 105 GLY C C 13 174.2 0.03 . . . . . A 105 GLY C . 19843 1 1289 . 1 1 105 105 GLY CA C 13 47.818 0.03 . . . . . A 105 GLY CA . 19843 1 1290 . 1 1 105 105 GLY N N 15 122.576 0.03 . . . . . A 105 GLY N . 19843 1 1291 . 1 1 106 106 ASP H H 1 8.664 0.003 . . . . . A 106 ASP H . 19843 1 1292 . 1 1 106 106 ASP HA H 1 4.606 0.003 . . . . . A 106 ASP HA . 19843 1 1293 . 1 1 106 106 ASP HB2 H 1 2.935 0.003 . . . . . A 106 ASP HB2 . 19843 1 1294 . 1 1 106 106 ASP HB3 H 1 2.664 0.003 . . . . . A 106 ASP HB3 . 19843 1 1295 . 1 1 106 106 ASP C C 13 174 0.03 . . . . . A 106 ASP C . 19843 1 1296 . 1 1 106 106 ASP CA C 13 54.706 0.03 . . . . . A 106 ASP CA . 19843 1 1297 . 1 1 106 106 ASP CB C 13 41.696 0.03 . . . . . A 106 ASP CB . 19843 1 1298 . 1 1 106 106 ASP N N 15 124.955 0.03 . . . . . A 106 ASP N . 19843 1 1299 . 1 1 107 107 LYS H H 1 7.757 0.003 . . . . . A 107 LYS H . 19843 1 1300 . 1 1 107 107 LYS HA H 1 5.042 0.003 . . . . . A 107 LYS HA . 19843 1 1301 . 1 1 107 107 LYS HB2 H 1 1.615 0.003 . . . . . A 107 LYS HB2 . 19843 1 1302 . 1 1 107 107 LYS HB3 H 1 1.818 0.003 . . . . . A 107 LYS HB3 . 19843 1 1303 . 1 1 107 107 LYS HG2 H 1 1.39 0.003 . . . . . A 107 LYS HG2 . 19843 1 1304 . 1 1 107 107 LYS HG3 H 1 1.526 0.003 . . . . . A 107 LYS HG3 . 19843 1 1305 . 1 1 107 107 LYS HD2 H 1 1.588 0.003 . . . . . A 107 LYS HD2 . 19843 1 1306 . 1 1 107 107 LYS HD3 H 1 1.588 0.003 . . . . . A 107 LYS HD3 . 19843 1 1307 . 1 1 107 107 LYS HE2 H 1 2.983 0.003 . . . . . A 107 LYS HE2 . 19843 1 1308 . 1 1 107 107 LYS HE3 H 1 2.983 0.003 . . . . . A 107 LYS HE3 . 19843 1 1309 . 1 1 107 107 LYS C C 13 174.2 0.03 . . . . . A 107 LYS C . 19843 1 1310 . 1 1 107 107 LYS CA C 13 54.812 0.03 . . . . . A 107 LYS CA . 19843 1 1311 . 1 1 107 107 LYS CB C 13 35.448 0.03 . . . . . A 107 LYS CB . 19843 1 1312 . 1 1 107 107 LYS CG C 13 26.054 0.03 . . . . . A 107 LYS CG . 19843 1 1313 . 1 1 107 107 LYS CD C 13 29.53 0.03 . . . . . A 107 LYS CD . 19843 1 1314 . 1 1 107 107 LYS CE C 13 42.793 0.03 . . . . . A 107 LYS CE . 19843 1 1315 . 1 1 107 107 LYS N N 15 119.046 0.03 . . . . . A 107 LYS N . 19843 1 1316 . 1 1 108 108 LEU H H 1 8.504 0.003 . . . . . A 108 LEU H . 19843 1 1317 . 1 1 108 108 LEU HA H 1 4.617 0.003 . . . . . A 108 LEU HA . 19843 1 1318 . 1 1 108 108 LEU HB2 H 1 1.22 0.003 . . . . . A 108 LEU HB2 . 19843 1 1319 . 1 1 108 108 LEU HB3 H 1 -0.167 0.003 . . . . . A 108 LEU HB3 . 19843 1 1320 . 1 1 108 108 LEU HG H 1 1.364 0.003 . . . . . A 108 LEU HG . 19843 1 1321 . 1 1 108 108 LEU HD11 H 1 0.836 0.003 . . . . . A 108 LEU HD11 . 19843 1 1322 . 1 1 108 108 LEU HD12 H 1 0.836 0.003 . . . . . A 108 LEU HD12 . 19843 1 1323 . 1 1 108 108 LEU HD13 H 1 0.836 0.003 . . . . . A 108 LEU HD13 . 19843 1 1324 . 1 1 108 108 LEU HD21 H 1 0.608 0.003 . . . . . A 108 LEU HD21 . 19843 1 1325 . 1 1 108 108 LEU HD22 H 1 0.608 0.003 . . . . . A 108 LEU HD22 . 19843 1 1326 . 1 1 108 108 LEU HD23 H 1 0.608 0.003 . . . . . A 108 LEU HD23 . 19843 1 1327 . 1 1 108 108 LEU C C 13 175.1 0.03 . . . . . A 108 LEU C . 19843 1 1328 . 1 1 108 108 LEU CA C 13 54.612 0.03 . . . . . A 108 LEU CA . 19843 1 1329 . 1 1 108 108 LEU CB C 13 42.9 0.03 . . . . . A 108 LEU CB . 19843 1 1330 . 1 1 108 108 LEU CG C 13 27.816 0.03 . . . . . A 108 LEU CG . 19843 1 1331 . 1 1 108 108 LEU CD1 C 13 23.153 0.03 . . . . . A 108 LEU CD1 . 19843 1 1332 . 1 1 108 108 LEU CD2 C 13 26.096 0.03 . . . . . A 108 LEU CD2 . 19843 1 1333 . 1 1 108 108 LEU N N 15 125.56 0.03 . . . . . A 108 LEU N . 19843 1 1334 . 1 1 109 109 VAL H H 1 9.661 0.003 . . . . . A 109 VAL H . 19843 1 1335 . 1 1 109 109 VAL HA H 1 4.699 0.003 . . . . . A 109 VAL HA . 19843 1 1336 . 1 1 109 109 VAL HB H 1 1.976 0.003 . . . . . A 109 VAL HB . 19843 1 1337 . 1 1 109 109 VAL HG11 H 1 0.905 0.003 . . . . . A 109 VAL HG11 . 19843 1 1338 . 1 1 109 109 VAL HG12 H 1 0.905 0.003 . . . . . A 109 VAL HG12 . 19843 1 1339 . 1 1 109 109 VAL HG13 H 1 0.905 0.003 . . . . . A 109 VAL HG13 . 19843 1 1340 . 1 1 109 109 VAL HG21 H 1 0.825 0.003 . . . . . A 109 VAL HG21 . 19843 1 1341 . 1 1 109 109 VAL HG22 H 1 0.825 0.003 . . . . . A 109 VAL HG22 . 19843 1 1342 . 1 1 109 109 VAL HG23 H 1 0.825 0.003 . . . . . A 109 VAL HG23 . 19843 1 1343 . 1 1 109 109 VAL C C 13 175.8 0.03 . . . . . A 109 VAL C . 19843 1 1344 . 1 1 109 109 VAL CA C 13 62.412 0.03 . . . . . A 109 VAL CA . 19843 1 1345 . 1 1 109 109 VAL CB C 13 34 0.03 . . . . . A 109 VAL CB . 19843 1 1346 . 1 1 109 109 VAL CG1 C 13 21.539 0.03 . . . . . A 109 VAL CG1 . 19843 1 1347 . 1 1 109 109 VAL CG2 C 13 20.6 0.03 . . . . . A 109 VAL CG2 . 19843 1 1348 . 1 1 109 109 VAL N N 15 134.15 0.03 . . . . . A 109 VAL N . 19843 1 1349 . 1 1 110 110 GLU H H 1 9.243 0.003 . . . . . A 110 GLU H . 19843 1 1350 . 1 1 110 110 GLU HA H 1 5.563 0.003 . . . . . A 110 GLU HA . 19843 1 1351 . 1 1 110 110 GLU HG2 H 1 2.408 0.003 . . . . . A 110 GLU HG2 . 19843 1 1352 . 1 1 110 110 GLU HG3 H 1 2.022 0.003 . . . . . A 110 GLU HG3 . 19843 1 1353 . 1 1 110 110 GLU C C 13 175 0.03 . . . . . A 110 GLU C . 19843 1 1354 . 1 1 110 110 GLU CA C 13 54.517 0.03 . . . . . A 110 GLU CA . 19843 1 1355 . 1 1 110 110 GLU CB C 13 34.417 0.03 . . . . . A 110 GLU CB . 19843 1 1356 . 1 1 110 110 GLU CG C 13 37.4 0.03 . . . . . A 110 GLU CG . 19843 1 1357 . 1 1 110 110 GLU N N 15 132.115 0.03 . . . . . A 110 GLU N . 19843 1 1358 . 1 1 111 111 VAL H H 1 8.723 0.003 . . . . . A 111 VAL H . 19843 1 1359 . 1 1 111 111 VAL HA H 1 4.678 0.003 . . . . . A 111 VAL HA . 19843 1 1360 . 1 1 111 111 VAL HB H 1 2.007 0.003 . . . . . A 111 VAL HB . 19843 1 1361 . 1 1 111 111 VAL HG11 H 1 0.74 0.003 . . . . . A 111 VAL HG11 . 19843 1 1362 . 1 1 111 111 VAL HG12 H 1 0.74 0.003 . . . . . A 111 VAL HG12 . 19843 1 1363 . 1 1 111 111 VAL HG13 H 1 0.74 0.003 . . . . . A 111 VAL HG13 . 19843 1 1364 . 1 1 111 111 VAL HG21 H 1 0.756 0.003 . . . . . A 111 VAL HG21 . 19843 1 1365 . 1 1 111 111 VAL HG22 H 1 0.756 0.003 . . . . . A 111 VAL HG22 . 19843 1 1366 . 1 1 111 111 VAL HG23 H 1 0.756 0.003 . . . . . A 111 VAL HG23 . 19843 1 1367 . 1 1 111 111 VAL C C 13 175.5 0.03 . . . . . A 111 VAL C . 19843 1 1368 . 1 1 111 111 VAL CA C 13 62.18 0.03 . . . . . A 111 VAL CA . 19843 1 1369 . 1 1 111 111 VAL CB C 13 34.272 0.03 . . . . . A 111 VAL CB . 19843 1 1370 . 1 1 111 111 VAL CG1 C 13 22.42 0.03 . . . . . A 111 VAL CG1 . 19843 1 1371 . 1 1 111 111 VAL CG2 C 13 20.39 0.03 . . . . . A 111 VAL CG2 . 19843 1 1372 . 1 1 111 111 VAL N N 15 128.353 0.03 . . . . . A 111 VAL N . 19843 1 1373 . 1 1 112 112 SER H H 1 9.137 0.003 . . . . . A 112 SER H . 19843 1 1374 . 1 1 112 112 SER HA H 1 5.382 0.003 . . . . . A 112 SER HA . 19843 1 1375 . 1 1 112 112 SER HB2 H 1 3.687 0.003 . . . . . A 112 SER HB2 . 19843 1 1376 . 1 1 112 112 SER HB3 H 1 3.345 0.003 . . . . . A 112 SER HB3 . 19843 1 1377 . 1 1 112 112 SER C C 13 172.5 0.03 . . . . . A 112 SER C . 19843 1 1378 . 1 1 112 112 SER CA C 13 58.381 0.03 . . . . . A 112 SER CA . 19843 1 1379 . 1 1 112 112 SER CB C 13 66.624 0.03 . . . . . A 112 SER CB . 19843 1 1380 . 1 1 112 112 SER N N 15 128.718 0.03 . . . . . A 112 SER N . 19843 1 1381 . 1 1 113 113 THR H H 1 9.179 0.003 . . . . . A 113 THR H . 19843 1 1382 . 1 1 113 113 THR HA H 1 5.643 0.003 . . . . . A 113 THR HA . 19843 1 1383 . 1 1 113 113 THR HB H 1 3.672 0.003 . . . . . A 113 THR HB . 19843 1 1384 . 1 1 113 113 THR HG21 H 1 0.992 0.003 . . . . . A 113 THR HG21 . 19843 1 1385 . 1 1 113 113 THR HG22 H 1 0.992 0.003 . . . . . A 113 THR HG22 . 19843 1 1386 . 1 1 113 113 THR HG23 H 1 0.992 0.003 . . . . . A 113 THR HG23 . 19843 1 1387 . 1 1 113 113 THR C C 13 174.3 0.03 . . . . . A 113 THR C . 19843 1 1388 . 1 1 113 113 THR CA C 13 61.834 0.03 . . . . . A 113 THR CA . 19843 1 1389 . 1 1 113 113 THR CB C 13 72.46 0.03 . . . . . A 113 THR CB . 19843 1 1390 . 1 1 113 113 THR CG2 C 13 21.43 0.03 . . . . . A 113 THR CG2 . 19843 1 1391 . 1 1 113 113 THR N N 15 122.067 0.03 . . . . . A 113 THR N . 19843 1 1392 . 1 1 114 114 ILE H H 1 8.711 0.003 . . . . . A 114 ILE H . 19843 1 1393 . 1 1 114 114 ILE HA H 1 4.56 0.003 . . . . . A 114 ILE HA . 19843 1 1394 . 1 1 114 114 ILE HB H 1 1.511 0.003 . . . . . A 114 ILE HB . 19843 1 1395 . 1 1 114 114 ILE HG12 H 1 1.755 0.003 . . . . . A 114 ILE HG12 . 19843 1 1396 . 1 1 114 114 ILE HG13 H 1 1.444 0.003 . . . . . A 114 ILE HG13 . 19843 1 1397 . 1 1 114 114 ILE HG21 H 1 0.922 0.003 . . . . . A 114 ILE HG21 . 19843 1 1398 . 1 1 114 114 ILE HG22 H 1 0.922 0.003 . . . . . A 114 ILE HG22 . 19843 1 1399 . 1 1 114 114 ILE HG23 H 1 0.922 0.003 . . . . . A 114 ILE HG23 . 19843 1 1400 . 1 1 114 114 ILE HD11 H 1 0.474 0.003 . . . . . A 114 ILE HD11 . 19843 1 1401 . 1 1 114 114 ILE HD12 H 1 0.474 0.003 . . . . . A 114 ILE HD12 . 19843 1 1402 . 1 1 114 114 ILE HD13 H 1 0.474 0.003 . . . . . A 114 ILE HD13 . 19843 1 1403 . 1 1 114 114 ILE C C 13 176.4 0.03 . . . . . A 114 ILE C . 19843 1 1404 . 1 1 114 114 ILE CA C 13 60.737 0.03 . . . . . A 114 ILE CA . 19843 1 1405 . 1 1 114 114 ILE CB C 13 42.081 0.03 . . . . . A 114 ILE CB . 19843 1 1406 . 1 1 114 114 ILE CG1 C 13 27.87 0.03 . . . . . A 114 ILE CG1 . 19843 1 1407 . 1 1 114 114 ILE CG2 C 13 17.763 0.03 . . . . . A 114 ILE CG2 . 19843 1 1408 . 1 1 114 114 ILE CD1 C 13 14.747 0.03 . . . . . A 114 ILE CD1 . 19843 1 1409 . 1 1 114 114 ILE N N 15 130.719 0.03 . . . . . A 114 ILE N . 19843 1 1410 . 1 1 115 115 GLY H H 1 8.419 0.003 . . . . . A 115 GLY H . 19843 1 1411 . 1 1 115 115 GLY HA2 H 1 3.68 0.003 . . . . . A 115 GLY HA2 . 19843 1 1412 . 1 1 115 115 GLY HA3 H 1 3.855 0.003 . . . . . A 115 GLY HA3 . 19843 1 1413 . 1 1 115 115 GLY C C 13 175.3 0.03 . . . . . A 115 GLY C . 19843 1 1414 . 1 1 115 115 GLY CA C 13 47.792 0.03 . . . . . A 115 GLY CA . 19843 1 1415 . 1 1 115 115 GLY N N 15 118.119 0.03 . . . . . A 115 GLY N . 19843 1 1416 . 1 1 116 116 GLY H H 1 8.532 0.003 . . . . . A 116 GLY H . 19843 1 1417 . 1 1 116 116 GLY HA2 H 1 3.68 0.003 . . . . . A 116 GLY HA2 . 19843 1 1418 . 1 1 116 116 GLY HA3 H 1 3.898 0.003 . . . . . A 116 GLY HA3 . 19843 1 1419 . 1 1 116 116 GLY C C 13 175.2 0.03 . . . . . A 116 GLY C . 19843 1 1420 . 1 1 116 116 GLY CA C 13 45.36 0.03 . . . . . A 116 GLY CA . 19843 1 1421 . 1 1 116 116 GLY N N 15 112.124 0.03 . . . . . A 116 GLY N . 19843 1 1422 . 1 1 117 117 VAL H H 1 8.396 0.003 . . . . . A 117 VAL H . 19843 1 1423 . 1 1 117 117 VAL HA H 1 4.217 0.003 . . . . . A 117 VAL HA . 19843 1 1424 . 1 1 117 117 VAL HB H 1 2.33 0.003 . . . . . A 117 VAL HB . 19843 1 1425 . 1 1 117 117 VAL HG11 H 1 0.966 0.003 . . . . . A 117 VAL HG11 . 19843 1 1426 . 1 1 117 117 VAL HG12 H 1 0.966 0.003 . . . . . A 117 VAL HG12 . 19843 1 1427 . 1 1 117 117 VAL HG13 H 1 0.966 0.003 . . . . . A 117 VAL HG13 . 19843 1 1428 . 1 1 117 117 VAL HG21 H 1 0.981 0.003 . . . . . A 117 VAL HG21 . 19843 1 1429 . 1 1 117 117 VAL HG22 H 1 0.981 0.003 . . . . . A 117 VAL HG22 . 19843 1 1430 . 1 1 117 117 VAL HG23 H 1 0.981 0.003 . . . . . A 117 VAL HG23 . 19843 1 1431 . 1 1 117 117 VAL C C 13 173.9 0.03 . . . . . A 117 VAL C . 19843 1 1432 . 1 1 117 117 VAL CA C 13 63.006 0.03 . . . . . A 117 VAL CA . 19843 1 1433 . 1 1 117 117 VAL CB C 13 33.387 0.03 . . . . . A 117 VAL CB . 19843 1 1434 . 1 1 117 117 VAL CG1 C 13 21.53 0.03 . . . . . A 117 VAL CG1 . 19843 1 1435 . 1 1 117 117 VAL CG2 C 13 21.053 0.03 . . . . . A 117 VAL CG2 . 19843 1 1436 . 1 1 117 117 VAL N N 15 127.447 0.03 . . . . . A 117 VAL N . 19843 1 1437 . 1 1 118 118 THR H H 1 8.712 0.003 . . . . . A 118 THR H . 19843 1 1438 . 1 1 118 118 THR HA H 1 5.305 0.003 . . . . . A 118 THR HA . 19843 1 1439 . 1 1 118 118 THR HB H 1 3.753 0.003 . . . . . A 118 THR HB . 19843 1 1440 . 1 1 118 118 THR HG21 H 1 0.993 0.003 . . . . . A 118 THR HG21 . 19843 1 1441 . 1 1 118 118 THR HG22 H 1 0.993 0.003 . . . . . A 118 THR HG22 . 19843 1 1442 . 1 1 118 118 THR HG23 H 1 0.993 0.003 . . . . . A 118 THR HG23 . 19843 1 1443 . 1 1 118 118 THR C C 13 173.1 0.03 . . . . . A 118 THR C . 19843 1 1444 . 1 1 118 118 THR CA C 13 61.985 0.03 . . . . . A 118 THR CA . 19843 1 1445 . 1 1 118 118 THR CB C 13 70.845 0.03 . . . . . A 118 THR CB . 19843 1 1446 . 1 1 118 118 THR CG2 C 13 23.134 0.03 . . . . . A 118 THR CG2 . 19843 1 1447 . 1 1 118 118 THR N N 15 126.688 0.03 . . . . . A 118 THR N . 19843 1 1448 . 1 1 119 119 TYR H H 1 9.615 0.003 . . . . . A 119 TYR H . 19843 1 1449 . 1 1 119 119 TYR HA H 1 4.983 0.003 . . . . . A 119 TYR HA . 19843 1 1450 . 1 1 119 119 TYR HB2 H 1 2.244 0.003 . . . . . A 119 TYR HB2 . 19843 1 1451 . 1 1 119 119 TYR HB3 H 1 1.257 0.003 . . . . . A 119 TYR HB3 . 19843 1 1452 . 1 1 119 119 TYR HD1 H 1 6.89 0.003 . . . . . A 119 TYR HD1 . 19843 1 1453 . 1 1 119 119 TYR HD2 H 1 6.89 0.003 . . . . . A 119 TYR HD2 . 19843 1 1454 . 1 1 119 119 TYR HE1 H 1 6.74 0.003 . . . . . A 119 TYR HE1 . 19843 1 1455 . 1 1 119 119 TYR HE2 H 1 6.74 0.003 . . . . . A 119 TYR HE2 . 19843 1 1456 . 1 1 119 119 TYR C C 13 172.9 0.03 . . . . . A 119 TYR C . 19843 1 1457 . 1 1 119 119 TYR CA C 13 55.429 0.03 . . . . . A 119 TYR CA . 19843 1 1458 . 1 1 119 119 TYR CB C 13 42.139 0.03 . . . . . A 119 TYR CB . 19843 1 1459 . 1 1 119 119 TYR CD1 C 13 134.4 0.03 . . . . . A 119 TYR CD1 . 19843 1 1460 . 1 1 119 119 TYR CE1 C 13 116.15 0.03 . . . . . A 119 TYR CE1 . 19843 1 1461 . 1 1 119 119 TYR N N 15 135.21 0.03 . . . . . A 119 TYR N . 19843 1 1462 . 1 1 120 120 GLU H H 1 6.86 0.003 . . . . . A 120 GLU H . 19843 1 1463 . 1 1 120 120 GLU HA H 1 5.04 0.003 . . . . . A 120 GLU HA . 19843 1 1464 . 1 1 120 120 GLU HB2 H 1 1.737 0.003 . . . . . A 120 GLU HB2 . 19843 1 1465 . 1 1 120 120 GLU HB3 H 1 1.566 0.003 . . . . . A 120 GLU HB3 . 19843 1 1466 . 1 1 120 120 GLU HG2 H 1 1.935 0.003 . . . . . A 120 GLU HG2 . 19843 1 1467 . 1 1 120 120 GLU HG3 H 1 1.935 0.003 . . . . . A 120 GLU HG3 . 19843 1 1468 . 1 1 120 120 GLU C C 13 173.1 0.03 . . . . . A 120 GLU C . 19843 1 1469 . 1 1 120 120 GLU CA C 13 53.327 0.03 . . . . . A 120 GLU CA . 19843 1 1470 . 1 1 120 120 GLU CB C 13 34.09 0.03 . . . . . A 120 GLU CB . 19843 1 1471 . 1 1 120 120 GLU CG C 13 37.258 0.03 . . . . . A 120 GLU CG . 19843 1 1472 . 1 1 120 120 GLU N N 15 127.423 0.03 . . . . . A 120 GLU N . 19843 1 1473 . 1 1 121 121 ARG H H 1 8.895 0.003 . . . . . A 121 ARG H . 19843 1 1474 . 1 1 121 121 ARG HA H 1 4.712 0.003 . . . . . A 121 ARG HA . 19843 1 1475 . 1 1 121 121 ARG HB2 H 1 2.15 0.003 . . . . . A 121 ARG HB2 . 19843 1 1476 . 1 1 121 121 ARG HB3 H 1 2.15 0.003 . . . . . A 121 ARG HB3 . 19843 1 1477 . 1 1 121 121 ARG HG2 H 1 1.955 0.003 . . . . . A 121 ARG HG2 . 19843 1 1478 . 1 1 121 121 ARG HG3 H 1 1.729 0.003 . . . . . A 121 ARG HG3 . 19843 1 1479 . 1 1 121 121 ARG HD2 H 1 3.369 0.003 . . . . . A 121 ARG HD2 . 19843 1 1480 . 1 1 121 121 ARG HD3 H 1 3.061 0.003 . . . . . A 121 ARG HD3 . 19843 1 1481 . 1 1 121 121 ARG HE H 1 7.177 0.003 . . . . . A 121 ARG HE . 19843 1 1482 . 1 1 121 121 ARG C C 13 174.2 0.03 . . . . . A 121 ARG C . 19843 1 1483 . 1 1 121 121 ARG CA C 13 55.184 0.03 . . . . . A 121 ARG CA . 19843 1 1484 . 1 1 121 121 ARG CB C 13 36.024 0.03 . . . . . A 121 ARG CB . 19843 1 1485 . 1 1 121 121 ARG CG C 13 27.791 0.03 . . . . . A 121 ARG CG . 19843 1 1486 . 1 1 121 121 ARG CD C 13 44.295 0.03 . . . . . A 121 ARG CD . 19843 1 1487 . 1 1 121 121 ARG N N 15 125.228 0.03 . . . . . A 121 ARG N . 19843 1 1488 . 1 1 122 122 VAL H H 1 8.855 0.003 . . . . . A 122 VAL H . 19843 1 1489 . 1 1 122 122 VAL HA H 1 4.935 0.003 . . . . . A 122 VAL HA . 19843 1 1490 . 1 1 122 122 VAL HB H 1 2.211 0.003 . . . . . A 122 VAL HB . 19843 1 1491 . 1 1 122 122 VAL HG11 H 1 0.898 0.003 . . . . . A 122 VAL HG11 . 19843 1 1492 . 1 1 122 122 VAL HG12 H 1 0.898 0.003 . . . . . A 122 VAL HG12 . 19843 1 1493 . 1 1 122 122 VAL HG13 H 1 0.898 0.003 . . . . . A 122 VAL HG13 . 19843 1 1494 . 1 1 122 122 VAL C C 13 176.4 0.03 . . . . . A 122 VAL C . 19843 1 1495 . 1 1 122 122 VAL CA C 13 61.539 0.03 . . . . . A 122 VAL CA . 19843 1 1496 . 1 1 122 122 VAL CB C 13 33.882 0.03 . . . . . A 122 VAL CB . 19843 1 1497 . 1 1 122 122 VAL CG1 C 13 22.132 0.03 . . . . . A 122 VAL CG1 . 19843 1 1498 . 1 1 122 122 VAL CG2 C 13 20.936 0.03 . . . . . A 122 VAL CG2 . 19843 1 1499 . 1 1 122 122 VAL N N 15 130.918 0.03 . . . . . A 122 VAL N . 19843 1 1500 . 1 1 123 123 SER H H 1 9.642 0.003 . . . . . A 123 SER H . 19843 1 1501 . 1 1 123 123 SER HA H 1 5.33 0.003 . . . . . A 123 SER HA . 19843 1 1502 . 1 1 123 123 SER HB2 H 1 3.845 0.003 . . . . . A 123 SER HB2 . 19843 1 1503 . 1 1 123 123 SER HB3 H 1 3.587 0.003 . . . . . A 123 SER HB3 . 19843 1 1504 . 1 1 123 123 SER C C 13 172.5 0.03 . . . . . A 123 SER C . 19843 1 1505 . 1 1 123 123 SER CA C 13 57.592 0.03 . . . . . A 123 SER CA . 19843 1 1506 . 1 1 123 123 SER CB C 13 65.772 0.03 . . . . . A 123 SER CB . 19843 1 1507 . 1 1 123 123 SER N N 15 126.358 0.03 . . . . . A 123 SER N . 19843 1 1508 . 1 1 124 124 LYS H H 1 8.846 0.003 . . . . . A 124 LYS H . 19843 1 1509 . 1 1 124 124 LYS HA H 1 4.718 0.003 . . . . . A 124 LYS HA . 19843 1 1510 . 1 1 124 124 LYS HB2 H 1 2.001 0.003 . . . . . A 124 LYS HB2 . 19843 1 1511 . 1 1 124 124 LYS HB3 H 1 2.001 0.003 . . . . . A 124 LYS HB3 . 19843 1 1512 . 1 1 124 124 LYS HG2 H 1 1.332 0.003 . . . . . A 124 LYS HG2 . 19843 1 1513 . 1 1 124 124 LYS HG3 H 1 1.7 0.003 . . . . . A 124 LYS HG3 . 19843 1 1514 . 1 1 124 124 LYS HD2 H 1 1.71 0.003 . . . . . A 124 LYS HD2 . 19843 1 1515 . 1 1 124 124 LYS HD3 H 1 1.71 0.003 . . . . . A 124 LYS HD3 . 19843 1 1516 . 1 1 124 124 LYS HE2 H 1 3.03 0.003 . . . . . A 124 LYS HE2 . 19843 1 1517 . 1 1 124 124 LYS HE3 H 1 3.03 0.003 . . . . . A 124 LYS HE3 . 19843 1 1518 . 1 1 124 124 LYS C C 13 175.2 0.03 . . . . . A 124 LYS C . 19843 1 1519 . 1 1 124 124 LYS CA C 13 55.016 0.03 . . . . . A 124 LYS CA . 19843 1 1520 . 1 1 124 124 LYS CB C 13 33.952 0.03 . . . . . A 124 LYS CB . 19843 1 1521 . 1 1 124 124 LYS CG C 13 23.852 0.03 . . . . . A 124 LYS CG . 19843 1 1522 . 1 1 124 124 LYS CD C 13 29.265 0.03 . . . . . A 124 LYS CD . 19843 1 1523 . 1 1 124 124 LYS CE C 13 42.363 0.03 . . . . . A 124 LYS CE . 19843 1 1524 . 1 1 124 124 LYS N N 15 128.123 0.03 . . . . . A 124 LYS N . 19843 1 1525 . 1 1 125 125 ARG H H 1 9.107 0.003 . . . . . A 125 ARG H . 19843 1 1526 . 1 1 125 125 ARG HA H 1 4.122 0.003 . . . . . A 125 ARG HA . 19843 1 1527 . 1 1 125 125 ARG HB2 H 1 1.947 0.003 . . . . . A 125 ARG HB2 . 19843 1 1528 . 1 1 125 125 ARG HB3 H 1 1.689 0.003 . . . . . A 125 ARG HB3 . 19843 1 1529 . 1 1 125 125 ARG HG2 H 1 1.183 0.003 . . . . . A 125 ARG HG2 . 19843 1 1530 . 1 1 125 125 ARG HG3 H 1 1.183 0.003 . . . . . A 125 ARG HG3 . 19843 1 1531 . 1 1 125 125 ARG HD2 H 1 3.213 0.003 . . . . . A 125 ARG HD2 . 19843 1 1532 . 1 1 125 125 ARG HD3 H 1 2.994 0.003 . . . . . A 125 ARG HD3 . 19843 1 1533 . 1 1 125 125 ARG C C 13 176.5 0.03 . . . . . A 125 ARG C . 19843 1 1534 . 1 1 125 125 ARG CA C 13 58.097 0.03 . . . . . A 125 ARG CA . 19843 1 1535 . 1 1 125 125 ARG CB C 13 31.178 0.03 . . . . . A 125 ARG CB . 19843 1 1536 . 1 1 125 125 ARG CG C 13 28.8 0.03 . . . . . A 125 ARG CG . 19843 1 1537 . 1 1 125 125 ARG CD C 13 43.5 0.03 . . . . . A 125 ARG CD . 19843 1 1538 . 1 1 125 125 ARG N N 15 127.454 0.03 . . . . . A 125 ARG N . 19843 1 1539 . 1 1 126 126 LEU H H 1 9.229 0.003 . . . . . A 126 LEU H . 19843 1 1540 . 1 1 126 126 LEU HA H 1 4.393 0.003 . . . . . A 126 LEU HA . 19843 1 1541 . 1 1 126 126 LEU HB2 H 1 1.455 0.003 . . . . . A 126 LEU HB2 . 19843 1 1542 . 1 1 126 126 LEU HB3 H 1 1.383 0.003 . . . . . A 126 LEU HB3 . 19843 1 1543 . 1 1 126 126 LEU HG H 1 1.528 0.003 . . . . . A 126 LEU HG . 19843 1 1544 . 1 1 126 126 LEU HD11 H 1 0.802 0.003 . . . . . A 126 LEU HD11 . 19843 1 1545 . 1 1 126 126 LEU HD12 H 1 0.802 0.003 . . . . . A 126 LEU HD12 . 19843 1 1546 . 1 1 126 126 LEU HD13 H 1 0.802 0.003 . . . . . A 126 LEU HD13 . 19843 1 1547 . 1 1 126 126 LEU HD21 H 1 0.812 0.003 . . . . . A 126 LEU HD21 . 19843 1 1548 . 1 1 126 126 LEU HD22 H 1 0.812 0.003 . . . . . A 126 LEU HD22 . 19843 1 1549 . 1 1 126 126 LEU HD23 H 1 0.812 0.003 . . . . . A 126 LEU HD23 . 19843 1 1550 . 1 1 126 126 LEU C C 13 176.3 0.03 . . . . . A 126 LEU C . 19843 1 1551 . 1 1 126 126 LEU CA C 13 54.829 0.03 . . . . . A 126 LEU CA . 19843 1 1552 . 1 1 126 126 LEU CB C 13 43.716 0.03 . . . . . A 126 LEU CB . 19843 1 1553 . 1 1 126 126 LEU CG C 13 26.24 0.03 . . . . . A 126 LEU CG . 19843 1 1554 . 1 1 126 126 LEU CD1 C 13 22.733 0.03 . . . . . A 126 LEU CD1 . 19843 1 1555 . 1 1 126 126 LEU CD2 C 13 26.048 0.03 . . . . . A 126 LEU CD2 . 19843 1 1556 . 1 1 126 126 LEU N N 15 131.025 0.03 . . . . . A 126 LEU N . 19843 1 1557 . 1 1 127 127 ALA H H 1 7.898 0.003 . . . . . A 127 ALA H . 19843 1 1558 . 1 1 127 127 ALA HA H 1 4.064 0.003 . . . . . A 127 ALA HA . 19843 1 1559 . 1 1 127 127 ALA HB1 H 1 1.252 0.003 . . . . . A 127 ALA HB1 . 19843 1 1560 . 1 1 127 127 ALA HB2 H 1 1.252 0.003 . . . . . A 127 ALA HB2 . 19843 1 1561 . 1 1 127 127 ALA HB3 H 1 1.252 0.003 . . . . . A 127 ALA HB3 . 19843 1 1562 . 1 1 127 127 ALA CA C 13 53.967 0.03 . . . . . A 127 ALA CA . 19843 1 1563 . 1 1 127 127 ALA CB C 13 20.924 0.03 . . . . . A 127 ALA CB . 19843 1 1564 . 1 1 127 127 ALA N N 15 131.563 0.03 . . . . . A 127 ALA N . 19843 1 stop_ save_