data_17551 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17551 _Entry.Title ; Solution structure of chicken ileal BABP in complex with glycochenodeoxycholic acid ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-03-28 _Entry.Accession_date 2011-03-28 _Entry.Last_release_date 2012-05-10 _Entry.Original_release_date 2012-05-10 _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 Serena Zanzoni . . . 17551 2 Michael Assfalg . . . 17551 3 Alejandro Giorgetti . . . 17551 4 Mariapina D'Onofrio . . . 17551 5 Henriette Molinari . . . 17551 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' . 17551 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Bile Acid Binding Protein' . 17551 'Glycochenodeoxycholic acid' . 17551 'intracellular lipid binding protein' . 17551 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17551 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 472 17551 '15N chemical shifts' 129 17551 '1H chemical shifts' 844 17551 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-05-10 2011-03-28 original author . 17551 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LBA 'BMRB Entry Tracking System' 17551 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17551 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21917914 _Citation.Full_citation . _Citation.Title 'Structural requirements for cooperativity in ileal bile acid-binding proteins.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 286 _Citation.Journal_issue 45 _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 39307 _Citation.Page_last 39317 _Citation.Year 2011 _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 Serena Zanzoni . . . 17551 1 2 Michael Assfalg . . . 17551 1 3 Alejandro Giorgetti . . . 17551 1 4 Mariapina Molinari . . . 17551 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17551 _Assembly.ID 1 _Assembly.Name 'cI-BABP-GCDA complex' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 cI-BABP 1 $Protein A . yes native no no . . . 17551 1 2 GCDA_1 2 $CHO B . no native no no . . . 17551 1 3 GCDA_2 2 $CHO C . no native no no . . . 17551 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Protein _Entity.Sf_category entity _Entity.Sf_framecode Protein _Entity.Entry_ID 17551 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Protein _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 ; AFTGKYEFESDENYDDFVKK IGLPADKIEMGRNCKIVTEV VQNGNDFTWTQHFPGGRTTT NSFTIDKEADMETMGGRKFK ATVKMEGGKIVADFPNYHHT AEISGGKLVEISTSSGVVYK RTSKKIA ; _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 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14145.013 _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 PDB 2LBA . "Solution Structure Of Chicken Ileal Babp In Complex With Glycochenodeoxycholic Acid" . . . . . 100.00 136 100.00 100.00 3.83e-87 . . . . 17551 1 2 no REF NP_001264629 . "gastrotropin [Gallus gallus]" . . . . . 100.00 128 99.21 100.00 6.40e-87 . . . . 17551 1 3 no REF NP_001264630 . "gastrotropin [Gallus gallus]" . . . . . 100.00 128 99.21 100.00 6.40e-87 . . . . 17551 1 4 no REF XP_003210329 . "PREDICTED: gastrotropin [Meleagris gallopavo]" . . . . . 100.00 128 97.64 98.43 5.10e-85 . . . . 17551 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 . 17551 1 2 . PHE . 17551 1 3 . THR . 17551 1 4 . GLY . 17551 1 5 . LYS . 17551 1 6 . TYR . 17551 1 7 . GLU . 17551 1 8 . PHE . 17551 1 9 . GLU . 17551 1 10 . SER . 17551 1 11 . ASP . 17551 1 12 . GLU . 17551 1 13 . ASN . 17551 1 14 . TYR . 17551 1 15 . ASP . 17551 1 16 . ASP . 17551 1 17 . PHE . 17551 1 18 . VAL . 17551 1 19 . LYS . 17551 1 20 . LYS . 17551 1 21 . ILE . 17551 1 22 . GLY . 17551 1 23 . LEU . 17551 1 24 . PRO . 17551 1 25 . ALA . 17551 1 26 . ASP . 17551 1 27 . LYS . 17551 1 28 . ILE . 17551 1 29 . GLU . 17551 1 30 . MET . 17551 1 31 . GLY . 17551 1 32 . ARG . 17551 1 33 . ASN . 17551 1 34 . CYS . 17551 1 35 . LYS . 17551 1 36 . ILE . 17551 1 37 . VAL . 17551 1 38 . THR . 17551 1 39 . GLU . 17551 1 40 . VAL . 17551 1 41 . VAL . 17551 1 42 . GLN . 17551 1 43 . ASN . 17551 1 44 . GLY . 17551 1 45 . ASN . 17551 1 46 . ASP . 17551 1 47 . PHE . 17551 1 48 . THR . 17551 1 49 . TRP . 17551 1 50 . THR . 17551 1 51 . GLN . 17551 1 52 . HIS . 17551 1 53 . PHE . 17551 1 54 . PRO . 17551 1 55 . GLY . 17551 1 56 . GLY . 17551 1 57 . ARG . 17551 1 58 . THR . 17551 1 59 . THR . 17551 1 60 . THR . 17551 1 61 . ASN . 17551 1 62 . SER . 17551 1 63 . PHE . 17551 1 64 . THR . 17551 1 65 . ILE . 17551 1 66 . ASP . 17551 1 67 . LYS . 17551 1 68 . GLU . 17551 1 69 . ALA . 17551 1 70 . ASP . 17551 1 71 . MET . 17551 1 72 . GLU . 17551 1 73 . THR . 17551 1 74 . MET . 17551 1 75 . GLY . 17551 1 76 . GLY . 17551 1 77 . ARG . 17551 1 78 . LYS . 17551 1 79 . PHE . 17551 1 80 . LYS . 17551 1 81 . ALA . 17551 1 82 . THR . 17551 1 83 . VAL . 17551 1 84 . LYS . 17551 1 85 . MET . 17551 1 86 . GLU . 17551 1 87 . GLY . 17551 1 88 . GLY . 17551 1 89 . LYS . 17551 1 90 . ILE . 17551 1 91 . VAL . 17551 1 92 . ALA . 17551 1 93 . ASP . 17551 1 94 . PHE . 17551 1 95 . PRO . 17551 1 96 . ASN . 17551 1 97 . TYR . 17551 1 98 . HIS . 17551 1 99 . HIS . 17551 1 100 . THR . 17551 1 101 . ALA . 17551 1 102 . GLU . 17551 1 103 . ILE . 17551 1 104 . SER . 17551 1 105 . GLY . 17551 1 106 . GLY . 17551 1 107 . LYS . 17551 1 108 . LEU . 17551 1 109 . VAL . 17551 1 110 . GLU . 17551 1 111 . ILE . 17551 1 112 . SER . 17551 1 113 . THR . 17551 1 114 . SER . 17551 1 115 . SER . 17551 1 116 . GLY . 17551 1 117 . VAL . 17551 1 118 . VAL . 17551 1 119 . TYR . 17551 1 120 . LYS . 17551 1 121 . ARG . 17551 1 122 . THR . 17551 1 123 . SER . 17551 1 124 . LYS . 17551 1 125 . LYS . 17551 1 126 . ILE . 17551 1 127 . ALA . 17551 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 17551 1 . PHE 2 2 17551 1 . THR 3 3 17551 1 . GLY 4 4 17551 1 . LYS 5 5 17551 1 . TYR 6 6 17551 1 . GLU 7 7 17551 1 . PHE 8 8 17551 1 . GLU 9 9 17551 1 . SER 10 10 17551 1 . ASP 11 11 17551 1 . GLU 12 12 17551 1 . ASN 13 13 17551 1 . TYR 14 14 17551 1 . ASP 15 15 17551 1 . ASP 16 16 17551 1 . PHE 17 17 17551 1 . VAL 18 18 17551 1 . LYS 19 19 17551 1 . LYS 20 20 17551 1 . ILE 21 21 17551 1 . GLY 22 22 17551 1 . LEU 23 23 17551 1 . PRO 24 24 17551 1 . ALA 25 25 17551 1 . ASP 26 26 17551 1 . LYS 27 27 17551 1 . ILE 28 28 17551 1 . GLU 29 29 17551 1 . MET 30 30 17551 1 . GLY 31 31 17551 1 . ARG 32 32 17551 1 . ASN 33 33 17551 1 . CYS 34 34 17551 1 . LYS 35 35 17551 1 . ILE 36 36 17551 1 . VAL 37 37 17551 1 . THR 38 38 17551 1 . GLU 39 39 17551 1 . VAL 40 40 17551 1 . VAL 41 41 17551 1 . GLN 42 42 17551 1 . ASN 43 43 17551 1 . GLY 44 44 17551 1 . ASN 45 45 17551 1 . ASP 46 46 17551 1 . PHE 47 47 17551 1 . THR 48 48 17551 1 . TRP 49 49 17551 1 . THR 50 50 17551 1 . GLN 51 51 17551 1 . HIS 52 52 17551 1 . PHE 53 53 17551 1 . PRO 54 54 17551 1 . GLY 55 55 17551 1 . GLY 56 56 17551 1 . ARG 57 57 17551 1 . THR 58 58 17551 1 . THR 59 59 17551 1 . THR 60 60 17551 1 . ASN 61 61 17551 1 . SER 62 62 17551 1 . PHE 63 63 17551 1 . THR 64 64 17551 1 . ILE 65 65 17551 1 . ASP 66 66 17551 1 . LYS 67 67 17551 1 . GLU 68 68 17551 1 . ALA 69 69 17551 1 . ASP 70 70 17551 1 . MET 71 71 17551 1 . GLU 72 72 17551 1 . THR 73 73 17551 1 . MET 74 74 17551 1 . GLY 75 75 17551 1 . GLY 76 76 17551 1 . ARG 77 77 17551 1 . LYS 78 78 17551 1 . PHE 79 79 17551 1 . LYS 80 80 17551 1 . ALA 81 81 17551 1 . THR 82 82 17551 1 . VAL 83 83 17551 1 . LYS 84 84 17551 1 . MET 85 85 17551 1 . GLU 86 86 17551 1 . GLY 87 87 17551 1 . GLY 88 88 17551 1 . LYS 89 89 17551 1 . ILE 90 90 17551 1 . VAL 91 91 17551 1 . ALA 92 92 17551 1 . ASP 93 93 17551 1 . PHE 94 94 17551 1 . PRO 95 95 17551 1 . ASN 96 96 17551 1 . TYR 97 97 17551 1 . HIS 98 98 17551 1 . HIS 99 99 17551 1 . THR 100 100 17551 1 . ALA 101 101 17551 1 . GLU 102 102 17551 1 . ILE 103 103 17551 1 . SER 104 104 17551 1 . GLY 105 105 17551 1 . GLY 106 106 17551 1 . LYS 107 107 17551 1 . LEU 108 108 17551 1 . VAL 109 109 17551 1 . GLU 110 110 17551 1 . ILE 111 111 17551 1 . SER 112 112 17551 1 . THR 113 113 17551 1 . SER 114 114 17551 1 . SER 115 115 17551 1 . GLY 116 116 17551 1 . VAL 117 117 17551 1 . VAL 118 118 17551 1 . TYR 119 119 17551 1 . LYS 120 120 17551 1 . ARG 121 121 17551 1 . THR 122 122 17551 1 . SER 123 123 17551 1 . LYS 124 124 17551 1 . LYS 125 125 17551 1 . ILE 126 126 17551 1 . ALA 127 127 17551 1 stop_ save_ save_CHO _Entity.Sf_category entity _Entity.Sf_framecode CHO _Entity.Entry_ID 17551 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CHO _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CHO _Entity.Nonpolymer_comp_label $chem_comp_CHO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CHO . 17551 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17551 _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 $Protein . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . . . . . . 17551 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 17551 _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 $Protein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli SG . . . . . . . . . . . . . . . pQE50 . . . . . . 17551 1 2 2 $CHO . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17551 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CHO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CHO _Chem_comp.Entry_ID 17551 _Chem_comp.ID CHO _Chem_comp.Provenance . _Chem_comp.Name 'GLYCOCHENODEOXYCHOLIC ACID' _Chem_comp.Type D-saccharide _Chem_comp.BMRB_code . _Chem_comp.PDB_code CHO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CHO _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C26 H43 N O5' _Chem_comp.Formula_weight 449.623 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1FMC _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Apr 8 12:56:24 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C SMILES 'OpenEye OEToolkits' 1.5.0 17551 CHO C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17551 CHO C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C SMILES_CANONICAL CACTVS 3.341 17551 CHO C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C SMILES CACTVS 3.341 17551 CHO GHCZAUBVMUEKKP-WFTJTOAUDN InChIKey InChI 1.02b 17551 CHO InChI=1/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/f/h27,31H InChI InChI 1.02b 17551 CHO O=C(O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C SMILES ACDLabs 10.04 17551 CHO stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '2-[[(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17551 CHO N-[(3alpha,5beta,7beta,8alpha)-3,7-dihydroxy-24-oxocholan-24-yl]glycine 'SYSTEMATIC NAME' ACDLabs 10.04 17551 CHO stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . no no . . . . 45.572 . 29.682 . 1.925 . -0.191 -6.745 1.556 1 . 17551 CHO C2 . C2 . . C . . N 0 . . . . no no . . . . 44.611 . 29.347 . 0.787 . 0.299 -6.476 2.974 2 . 17551 CHO C3 . C3 . . C . . R 0 . . . . no no . . . . 43.218 . 28.976 . 1.313 . -0.822 -5.920 3.842 3 . 17551 CHO O3 . O3 . . O . . N 0 . . . . no no . . . . 42.294 . 28.634 . 0.260 . -0.289 -5.600 5.122 4 . 17551 CHO C4 . C4 . . C . . N 0 . . . . no no . . . . 43.311 . 27.833 . 2.321 . -1.444 -4.673 3.218 5 . 17551 CHO C5 . C5 . . C . . S 0 . . . . no no . . . . 44.321 . 28.093 . 3.461 . -1.924 -4.917 1.773 6 . 17551 CHO C6 . C6 . . C . . N 0 . . . . no no . . . . 44.397 . 26.864 . 4.348 . -2.537 -3.637 1.193 7 . 17551 CHO C7 . C7 . . C . . N 0 . . . . no no . . . . 45.158 . 25.735 . 3.705 . -1.507 -2.556 0.864 8 . 17551 CHO O7 . O7 . . O . . N 0 . . . . no no . . . . 44.644 . 24.652 . 3.366 . -2.195 -1.496 0.200 9 . 17551 CHO C8 . C8 . . C . . S 0 . . . . no no . . . . 46.589 . 26.126 . 3.406 . -0.372 -3.082 -0.037 10 . 17551 CHO C9 . C9 . . C . . S 0 . . . . no no . . . . 46.550 . 27.289 . 2.381 . 0.268 -4.382 0.561 11 . 17551 CHO C10 . C10 . . C . . S 0 . . . . no no . . . . 45.759 . 28.547 . 2.963 . -0.803 -5.499 0.851 12 . 17551 CHO C11 . C11 . . C . . N 0 . . . . no no . . . . 47.942 . 27.608 . 1.869 . 1.477 -4.873 -0.280 13 . 17551 CHO C12 . C12 . . C . . N 0 . . . . no no . . . . 48.753 . 26.384 . 1.389 . 2.513 -3.773 -0.561 14 . 17551 CHO C13 . C13 . . C . . R 0 . . . . no no . . . . 48.865 . 25.301 . 2.452 . 1.865 -2.532 -1.188 15 . 17551 CHO C14 . C14 . . C . . S 0 . . . . no no . . . . 47.423 . 24.951 . 2.851 . 0.749 -2.042 -0.236 16 . 17551 CHO C15 . C15 . . C . . N 0 . . . . no no . . . . 47.597 . 23.711 . 3.694 . 0.417 -0.651 -0.775 17 . 17551 CHO C16 . C16 . . C . . N 0 . . . . no no . . . . 48.572 . 22.904 . 2.839 . 1.764 -0.104 -1.282 18 . 17551 CHO C17 . C17 . . C . . R 0 . . . . no no . . . . 49.334 . 23.897 . 1.940 . 2.768 -1.274 -1.190 19 . 17551 CHO C18 . C18 . . C . . N 0 . . . . no no . . . . 49.744 . 25.757 . 3.662 . 1.372 -2.867 -2.618 20 . 17551 CHO C19 . C19 . . C . . N 0 . . . . no no . . . . 46.581 . 29.192 . 4.080 . -1.435 -6.016 -0.467 21 . 17551 CHO C20 . C20 . . C . . R 0 . . . . no no . . . . 50.840 . 23.546 . 1.832 . 3.849 -1.211 -2.260 22 . 17551 CHO C21 . C21 . . C . . N 0 . . . . no no . . . . 51.632 . 24.521 . 0.931 . 4.768 -2.433 -2.148 23 . 17551 CHO C22 . C22 . . C . . N 0 . . . . no no . . . . 50.971 . 22.132 . 1.331 . 4.695 0.075 -2.178 24 . 17551 CHO C23 . C23 . . C . . N 0 . . . . no no . . . . 52.376 . 21.602 . 1.345 . 5.743 0.183 -3.286 25 . 17551 CHO C24 . C24 . . C . . N 0 . . . . no no . . . . 52.496 . 20.218 . 0.661 . 6.517 1.489 -3.226 26 . 17551 CHO O24 . O24 . . O . . N 0 . . . . no no . . . . 51.642 . 19.366 . 0.886 . 6.318 2.351 -2.374 27 . 17551 CHO N25 . N25 . . N . . N 0 . . . . no no . . . . 53.453 . 20.014 . -0.096 . 7.462 1.568 -4.239 28 . 17551 CHO C26 . C26 . . C . . N 0 . . . . no no . . . . . . . . . . 8.342 2.701 -4.412 29 . 17551 CHO C27 . C27 . . C . . N 0 . . . . no no . . . . . . . . . . 9.592 2.460 -3.623 30 . 17551 CHO OT1 . OT1 . . O . . N 0 . . . . no no . . . . . . . . . . 9.851 1.470 -2.956 31 . 17551 CHO OT2 . OT2 . . O . . N 0 . . . . no no . . . . . . . . . . 10.431 3.522 -3.749 32 . 17551 CHO H11 . H11 . . H . . N 0 . . . . no no . . . . 46.555 . 29.899 . 1.483 . 0.622 -7.176 0.962 33 . 17551 CHO H12 . H12 . . H . . N 0 . . . . no no . . . . 45.136 . 30.535 . 2.465 . -0.958 -7.532 1.608 34 . 17551 CHO H21 . H21 . . H . . N 0 . . . . no no . . . . 44.519 . 30.226 . 0.132 . 0.675 -7.405 3.418 35 . 17551 CHO H22 . H22 . . H . . N 0 . . . . no no . . . . 45.014 . 28.483 . 0.239 . 1.155 -5.791 2.969 36 . 17551 CHO H3 . H3 . . H . . N 0 . . . . no no . . . . 42.822 . 29.874 . 1.811 . -1.594 -6.684 3.988 37 . 17551 CHO HO3 . HO3 . . H . . N 0 . . . . no no . . . . 41.418 . 28.559 . 0.619 . 0.217 -4.779 5.015 38 . 17551 CHO H41 . H41 . . H . . N 0 . . . . no no . . . . 42.317 . 27.692 . 2.771 . -0.723 -3.849 3.270 39 . 17551 CHO H42 . H42 . . H . . N 0 . . . . no no . . . . 43.661 . 26.945 . 1.774 . -2.288 -4.350 3.841 40 . 17551 CHO H5 . H5 . . H . . N 0 . . . . no no . . . . 43.947 . 28.951 . 4.039 . -2.732 -5.661 1.832 41 . 17551 CHO H61 . H61 . . H . . N 0 . . . . no no . . . . 44.907 . 27.140 . 5.283 . -3.098 -3.883 0.282 42 . 17551 CHO H62 . H62 . . H . . N 0 . . . . no no . . . . 43.369 . 26.516 . 4.529 . -3.288 -3.226 1.881 43 . 17551 CHO H7 . H7 . . H . . N 0 . . . . no no . . . . 44.952 . 24.702 . 4.022 . -1.093 -2.138 1.788 44 . 17551 CHO HO7 . HO7 . . H . . N 0 . . . . no no . . . . 44.513 . 24.644 . 2.425 . -1.808 -1.431 -0.686 45 . 17551 CHO H8 . H8 . . H . . N 0 . . . . no no . . . . 47.079 . 26.432 . 4.342 . -0.800 -3.312 -1.022 46 . 17551 CHO H9 . H9 . . H . . N 0 . . . . no no . . . . 45.976 . 26.970 . 1.498 . 0.699 -4.086 1.527 47 . 17551 CHO H111 . H111 . . H . . N 0 . . . . no no . . . . 47.836 . 28.295 . 1.016 . 1.121 -5.284 -1.232 48 . 17551 CHO H112 . H112 . . H . . N 0 . . . . no no . . . . 48.496 . 28.037 . 2.717 . 1.997 -5.685 0.240 49 . 17551 CHO H121 . H121 . . H . . N 0 . . . . no no . . . . 48.249 . 25.957 . 0.509 . 3.005 -3.507 0.383 50 . 17551 CHO H122 . H122 . . H . . N 0 . . . . no no . . . . 49.771 . 26.729 . 1.154 . 3.297 -4.167 -1.219 51 . 17551 CHO H14 . H14 . . H . . N 0 . . . . no no . . . . 46.760 . 24.735 . 2.001 . 1.193 -1.876 0.760 52 . 17551 CHO H151 . H151 . . H . . N 0 . . . . no no . . . . 48.004 . 23.937 . 4.691 . -0.005 0.001 -0.004 53 . 17551 CHO H152 . H152 . . H . . N 0 . . . . no no . . . . 46.657 . 23.186 . 3.918 . -0.297 -0.706 -1.604 54 . 17551 CHO H161 . H161 . . H . . N 0 . . . . no no . . . . 49.278 . 22.358 . 3.483 . 1.654 0.256 -2.312 55 . 17551 CHO H162 . H162 . . H . . N 0 . . . . no no . . . . 48.030 . 22.167 . 2.228 . 2.102 0.741 -0.672 56 . 17551 CHO H17 . H17 . . H . . N 0 . . . . no no . . . . 49.107 . 23.864 . 0.864 . 3.278 -1.198 -0.220 57 . 17551 CHO H181 . H181 . . H . . N 0 . . . . no no . . . . 50.789 . 25.864 . 3.337 . 0.328 -3.194 -2.597 58 . 17551 CHO H182 . H182 . . H . . N 0 . . . . no no . . . . 49.377 . 26.723 . 4.038 . 1.446 -1.989 -3.266 59 . 17551 CHO H183 . H183 . . H . . N 0 . . . . no no . . . . 49.685 . 25.005 . 4.462 . 1.975 -3.669 -3.054 60 . 17551 CHO H191 . H191 . . H . . N 0 . . . . no no . . . . 47.613 . 29.347 . 3.734 . -2.435 -6.419 -0.281 61 . 17551 CHO H192 . H192 . . H . . N 0 . . . . no no . . . . 46.136 . 30.161 . 4.350 . -1.520 -5.206 -1.196 62 . 17551 CHO H193 . H193 . . H . . N 0 . . . . no no . . . . 46.585 . 28.532 . 4.960 . -0.820 -6.810 -0.902 63 . 17551 CHO H20 . H20 . . H . . N 0 . . . . no no . . . . 51.281 . 23.643 . 2.835 . 3.367 -1.249 -3.247 64 . 17551 CHO H211 . H211 . . H . . N 0 . . . . no no . . . . 51.820 . 25.456 . 1.479 . 5.802 -2.123 -1.962 65 . 17551 CHO H212 . H212 . . H . . N 0 . . . . no no . . . . 52.591 . 24.062 . 0.649 . 4.458 -3.087 -1.326 66 . 17551 CHO H213 . H213 . . H . . N 0 . . . . no no . . . . 51.048 . 24.738 . 0.024 . 4.757 -3.020 -3.072 67 . 17551 CHO H221 . H221 . . H . . N 0 . . . . no no . . . . 50.359 . 21.486 . 1.977 . 5.191 0.132 -1.200 68 . 17551 CHO H222 . H222 . . H . . N 0 . . . . no no . . . . 50.641 . 22.134 . 0.282 . 4.029 0.947 -2.234 69 . 17551 CHO H231 . H231 . . H . . N 0 . . . . no no . . . . 53.022 . 22.313 . 0.808 . 5.257 0.118 -4.267 70 . 17551 CHO H232 . H232 . . H . . N 0 . . . . no no . . . . 52.680 . 21.484 . 2.396 . 6.468 -0.635 -3.210 71 . 17551 CHO HN . HN . . H . . N 0 . . . . no no . . . . 54.389 . 20.116 . -0.432 . 7.565 0.789 -4.883 72 . 17551 CHO H261 . H261 . . H . . N 0 . . . . no no . . . . . . . . . . 7.841 3.599 -4.042 73 . 17551 CHO H262 . H262 . . H . . N 0 . . . . no no . . . . . . . . . . 8.586 2.806 -5.472 74 . 17551 CHO HOT . HOT . . H . . N 0 . . . . no no . . . . . . . . . . 11.261 3.394 -3.243 75 . 17551 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 . 17551 CHO 2 . SING C1 C10 no N 2 . 17551 CHO 3 . SING C1 H11 no N 3 . 17551 CHO 4 . SING C1 H12 no N 4 . 17551 CHO 5 . SING C2 C3 no N 5 . 17551 CHO 6 . SING C2 H21 no N 6 . 17551 CHO 7 . SING C2 H22 no N 7 . 17551 CHO 8 . SING C3 O3 no N 8 . 17551 CHO 9 . SING C3 C4 no N 9 . 17551 CHO 10 . SING C3 H3 no N 10 . 17551 CHO 11 . SING O3 HO3 no N 11 . 17551 CHO 12 . SING C4 C5 no N 12 . 17551 CHO 13 . SING C4 H41 no N 13 . 17551 CHO 14 . SING C4 H42 no N 14 . 17551 CHO 15 . SING C5 C6 no N 15 . 17551 CHO 16 . SING C5 C10 no N 16 . 17551 CHO 17 . SING C5 H5 no N 17 . 17551 CHO 18 . SING C6 C7 no N 18 . 17551 CHO 19 . SING C6 H61 no N 19 . 17551 CHO 20 . SING C6 H62 no N 20 . 17551 CHO 21 . SING C7 O7 no N 21 . 17551 CHO 22 . SING C7 C8 no N 22 . 17551 CHO 23 . SING C7 H7 no N 23 . 17551 CHO 24 . SING O7 HO7 no N 24 . 17551 CHO 25 . SING C8 C9 no N 25 . 17551 CHO 26 . SING C8 C14 no N 26 . 17551 CHO 27 . SING C8 H8 no N 27 . 17551 CHO 28 . SING C9 C10 no N 28 . 17551 CHO 29 . SING C9 C11 no N 29 . 17551 CHO 30 . SING C9 H9 no N 30 . 17551 CHO 31 . SING C10 C19 no N 31 . 17551 CHO 32 . SING C11 C12 no N 32 . 17551 CHO 33 . SING C11 H111 no N 33 . 17551 CHO 34 . SING C11 H112 no N 34 . 17551 CHO 35 . SING C12 C13 no N 35 . 17551 CHO 36 . SING C12 H121 no N 36 . 17551 CHO 37 . SING C12 H122 no N 37 . 17551 CHO 38 . SING C13 C14 no N 38 . 17551 CHO 39 . SING C13 C17 no N 39 . 17551 CHO 40 . SING C13 C18 no N 40 . 17551 CHO 41 . SING C14 C15 no N 41 . 17551 CHO 42 . SING C14 H14 no N 42 . 17551 CHO 43 . SING C15 C16 no N 43 . 17551 CHO 44 . SING C15 H151 no N 44 . 17551 CHO 45 . SING C15 H152 no N 45 . 17551 CHO 46 . SING C16 C17 no N 46 . 17551 CHO 47 . SING C16 H161 no N 47 . 17551 CHO 48 . SING C16 H162 no N 48 . 17551 CHO 49 . SING C17 C20 no N 49 . 17551 CHO 50 . SING C17 H17 no N 50 . 17551 CHO 51 . SING C18 H181 no N 51 . 17551 CHO 52 . SING C18 H182 no N 52 . 17551 CHO 53 . SING C18 H183 no N 53 . 17551 CHO 54 . SING C19 H191 no N 54 . 17551 CHO 55 . SING C19 H192 no N 55 . 17551 CHO 56 . SING C19 H193 no N 56 . 17551 CHO 57 . SING C20 C21 no N 57 . 17551 CHO 58 . SING C20 C22 no N 58 . 17551 CHO 59 . SING C20 H20 no N 59 . 17551 CHO 60 . SING C21 H211 no N 60 . 17551 CHO 61 . SING C21 H212 no N 61 . 17551 CHO 62 . SING C21 H213 no N 62 . 17551 CHO 63 . SING C22 C23 no N 63 . 17551 CHO 64 . SING C22 H221 no N 64 . 17551 CHO 65 . SING C22 H222 no N 65 . 17551 CHO 66 . SING C23 C24 no N 66 . 17551 CHO 67 . SING C23 H231 no N 67 . 17551 CHO 68 . SING C23 H232 no N 68 . 17551 CHO 69 . DOUB C24 O24 no N 69 . 17551 CHO 70 . SING C24 N25 no N 70 . 17551 CHO 71 . SING N25 C26 no N 71 . 17551 CHO 72 . SING N25 HN no N 72 . 17551 CHO 73 . SING C26 C27 no N 73 . 17551 CHO 74 . SING C26 H261 no N 74 . 17551 CHO 75 . SING C26 H262 no N 75 . 17551 CHO 76 . DOUB C27 OT1 no N 76 . 17551 CHO 77 . SING C27 OT2 no N 77 . 17551 CHO 78 . SING OT2 HOT no N 78 . 17551 CHO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17551 _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 Protein 'natural abundance' . . 1 $Protein . . 0.4 . . mM . . . . 17551 1 2 'GLYCOCHENODEOXYCHOLIC ACID' 'natural abundance' . . 2 $CHO . . 1.6 . . mM . . . . 17551 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17551 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17551 1 5 'phosphate buffer' 'natural abundance' . . . . . . 30 . . mM . . . . 17551 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17551 _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 Protein '[U-100% 13C; U-100% 15N]' . . 1 $Protein . . 0.8 . . mM . . . . 17551 2 2 'GLYCOCHENODEOXYCHOLIC ACID' 'natural abundance' . . 2 $CHO . . 3.2 . . mM . . . . 17551 2 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17551 2 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17551 2 5 'phosphate buffer' 'natural abundance' . . . . . . 30 . . mM . . . . 17551 2 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17551 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Protein '[U-100% 13C; U-100% 15N]' . . 1 $Protein . . 0.8 . . mM . . . . 17551 3 2 'GLYCOCHENODEOXYCHOLIC ACID' 'natural abundance' . . 2 $CHO . . 3.2 . . mM . . . . 17551 3 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17551 3 4 'phosphate buffer' 'natural abundance' . . . . . . 30 . . mM . . . . 17551 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17551 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'sodium phosphate buffer' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 30 . mM 17551 1 pH 6.5 . pH 17551 1 pressure 1 . atm 17551 1 temperature 298 . K 17551 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17551 _Software.ID 1 _Software.Name NMRView _Software.Version 8.0.a.30 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 17551 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17551 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17551 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17551 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17551 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17551 _Software.ID 3 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17551 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17551 3 stop_ save_ save_HADDOCK _Software.Sf_category software _Software.Sf_framecode HADDOCK _Software.Entry_ID 17551 _Software.ID 4 _Software.Name HADDOCK _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bonvin . . 17551 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17551 4 'structure solution' 17551 4 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 17551 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17551 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 17551 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 17551 1 2 spectrometer_2 Varian INOVA . 800 . . . 17551 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 17551 _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 . . . . . . . . . . 2 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17551 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17551 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17551 1 4 '3D (H)CCH-TOCSY' no . . . . . . . . . . 3 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17551 1 5 '3D H(C)CH-TOCSY' no . . . . . . . . . . 3 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17551 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17551 1 7 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17551 1 8 '3D 13C-edited 13C-filtered NOESY' no . . . . . . . . . . 3 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17551 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 17551 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl protons' . . . . ppm 0 external indirect 0.25144954 . . . . . . . . . 17551 1 H 1 TSP 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . . . . . 17551 1 N 15 TSP 'methyl protons' . . . . ppm 0 external indirect 0.101329 . . . . . . . . . 17551 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 17551 _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 3 '2D 1H-1H NOESY' . . . 17551 1 6 '3D 1H-15N NOESY' . . . 17551 1 7 '3D 1H-13C NOESY aliphatic' . . . 17551 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 4.315 0.040 . 1 . . . A 1 ALA HA . 17551 1 2 . 1 1 1 1 ALA HB1 H 1 1.468 0.040 . 1 . . . A 1 ALA HB1 . 17551 1 3 . 1 1 1 1 ALA HB2 H 1 1.468 0.040 . 1 . . . A 1 ALA HB2 . 17551 1 4 . 1 1 1 1 ALA HB3 H 1 1.468 0.040 . 1 . . . A 1 ALA HB3 . 17551 1 5 . 1 1 1 1 ALA C C 13 178.345 0.450 . 1 . . . A 1 ALA C . 17551 1 6 . 1 1 1 1 ALA N N 15 125.055 0.450 . 1 . . . A 1 ALA N . 17551 1 7 . 1 1 2 2 PHE H H 1 9.501 0.040 . 1 . . . A 2 PHE H . 17551 1 8 . 1 1 2 2 PHE HA H 1 4.205 0.040 . 1 . . . A 2 PHE HA . 17551 1 9 . 1 1 2 2 PHE HB2 H 1 3.232 0.040 . 2 . . . A 2 PHE HB2 . 17551 1 10 . 1 1 2 2 PHE HB3 H 1 3.251 0.040 . 2 . . . A 2 PHE HB3 . 17551 1 11 . 1 1 2 2 PHE HD1 H 1 7.554 0.040 . 3 . . . A 2 PHE HD1 . 17551 1 12 . 1 1 2 2 PHE HD2 H 1 7.554 0.040 . 3 . . . A 2 PHE HD2 . 17551 1 13 . 1 1 2 2 PHE HE1 H 1 7.321 0.040 . 3 . . . A 2 PHE HE1 . 17551 1 14 . 1 1 2 2 PHE HE2 H 1 7.321 0.040 . 3 . . . A 2 PHE HE2 . 17551 1 15 . 1 1 2 2 PHE HZ H 1 7.706 0.040 . 1 . . . A 2 PHE HZ . 17551 1 16 . 1 1 2 2 PHE C C 13 177.675 0.450 . 1 . . . A 2 PHE C . 17551 1 17 . 1 1 2 2 PHE CA C 13 59.748 0.450 . 1 . . . A 2 PHE CA . 17551 1 18 . 1 1 2 2 PHE CB C 13 41.014 0.450 . 1 . . . A 2 PHE CB . 17551 1 19 . 1 1 2 2 PHE N N 15 114.421 0.450 . 1 . . . A 2 PHE N . 17551 1 20 . 1 1 3 3 THR H H 1 7.721 0.040 . 1 . . . A 3 THR H . 17551 1 21 . 1 1 3 3 THR HA H 1 4.021 0.040 . 1 . . . A 3 THR HA . 17551 1 22 . 1 1 3 3 THR HB H 1 4.200 0.040 . 1 . . . A 3 THR HB . 17551 1 23 . 1 1 3 3 THR HG21 H 1 1.488 0.040 . 1 . . . A 3 THR HG21 . 17551 1 24 . 1 1 3 3 THR HG22 H 1 1.488 0.040 . 1 . . . A 3 THR HG22 . 17551 1 25 . 1 1 3 3 THR HG23 H 1 1.488 0.040 . 1 . . . A 3 THR HG23 . 17551 1 26 . 1 1 3 3 THR C C 13 173.811 0.450 . 1 . . . A 3 THR C . 17551 1 27 . 1 1 3 3 THR CA C 13 63.646 0.450 . 1 . . . A 3 THR CA . 17551 1 28 . 1 1 3 3 THR CB C 13 69.230 0.450 . 1 . . . A 3 THR CB . 17551 1 29 . 1 1 3 3 THR CG2 C 13 21.705 0.450 . 1 . . . A 3 THR CG2 . 17551 1 30 . 1 1 3 3 THR N N 15 118.304 0.450 . 1 . . . A 3 THR N . 17551 1 31 . 1 1 4 4 GLY H H 1 8.881 0.040 . 1 . . . A 4 GLY H . 17551 1 32 . 1 1 4 4 GLY HA2 H 1 3.759 0.040 . 2 . . . A 4 GLY HA2 . 17551 1 33 . 1 1 4 4 GLY HA3 H 1 3.921 0.040 . 2 . . . A 4 GLY HA3 . 17551 1 34 . 1 1 4 4 GLY C C 13 169.382 0.450 . 1 . . . A 4 GLY C . 17551 1 35 . 1 1 4 4 GLY CA C 13 44.343 0.450 . 1 . . . A 4 GLY CA . 17551 1 36 . 1 1 4 4 GLY N N 15 113.320 0.450 . 1 . . . A 4 GLY N . 17551 1 37 . 1 1 5 5 LYS H H 1 7.914 0.040 . 1 . . . A 5 LYS H . 17551 1 38 . 1 1 5 5 LYS HA H 1 5.255 0.040 . 1 . . . A 5 LYS HA . 17551 1 39 . 1 1 5 5 LYS HB2 H 1 1.572 0.040 . 1 . . . A 5 LYS HB2 . 17551 1 40 . 1 1 5 5 LYS HB3 H 1 1.572 0.040 . 1 . . . A 5 LYS HB3 . 17551 1 41 . 1 1 5 5 LYS HG2 H 1 1.183 0.040 . 2 . . . A 5 LYS HG2 . 17551 1 42 . 1 1 5 5 LYS HG3 H 1 1.369 0.040 . 2 . . . A 5 LYS HG3 . 17551 1 43 . 1 1 5 5 LYS HD2 H 1 1.597 0.040 . 1 . . . A 5 LYS HD2 . 17551 1 44 . 1 1 5 5 LYS HD3 H 1 1.597 0.040 . 1 . . . A 5 LYS HD3 . 17551 1 45 . 1 1 5 5 LYS HE2 H 1 2.817 0.040 . 1 . . . A 5 LYS HE2 . 17551 1 46 . 1 1 5 5 LYS HE3 H 1 2.817 0.040 . 1 . . . A 5 LYS HE3 . 17551 1 47 . 1 1 5 5 LYS C C 13 174.306 0.450 . 1 . . . A 5 LYS C . 17551 1 48 . 1 1 5 5 LYS CA C 13 54.232 0.450 . 1 . . . A 5 LYS CA . 17551 1 49 . 1 1 5 5 LYS CB C 13 35.137 0.450 . 1 . . . A 5 LYS CB . 17551 1 50 . 1 1 5 5 LYS CD C 13 29.267 0.450 . 1 . . . A 5 LYS CD . 17551 1 51 . 1 1 5 5 LYS CE C 13 41.525 0.450 . 1 . . . A 5 LYS CE . 17551 1 52 . 1 1 5 5 LYS N N 15 120.330 0.450 . 1 . . . A 5 LYS N . 17551 1 53 . 1 1 6 6 TYR H H 1 9.736 0.040 . 1 . . . A 6 TYR H . 17551 1 54 . 1 1 6 6 TYR HA H 1 5.617 0.040 . 1 . . . A 6 TYR HA . 17551 1 55 . 1 1 6 6 TYR HB2 H 1 2.673 0.040 . 2 . . . A 6 TYR HB2 . 17551 1 56 . 1 1 6 6 TYR HB3 H 1 2.686 0.040 . 2 . . . A 6 TYR HB3 . 17551 1 57 . 1 1 6 6 TYR HD1 H 1 6.729 0.040 . 3 . . . A 6 TYR HD1 . 17551 1 58 . 1 1 6 6 TYR HD2 H 1 6.729 0.040 . 3 . . . A 6 TYR HD2 . 17551 1 59 . 1 1 6 6 TYR HE1 H 1 6.519 0.040 . 3 . . . A 6 TYR HE1 . 17551 1 60 . 1 1 6 6 TYR HE2 H 1 6.519 0.040 . 3 . . . A 6 TYR HE2 . 17551 1 61 . 1 1 6 6 TYR C C 13 174.519 0.450 . 1 . . . A 6 TYR C . 17551 1 62 . 1 1 6 6 TYR CA C 13 55.158 0.450 . 1 . . . A 6 TYR CA . 17551 1 63 . 1 1 6 6 TYR CB C 13 41.637 0.450 . 1 . . . A 6 TYR CB . 17551 1 64 . 1 1 6 6 TYR N N 15 122.260 0.450 . 1 . . . A 6 TYR N . 17551 1 65 . 1 1 7 7 GLU H H 1 9.461 0.040 . 1 . . . A 7 GLU H . 17551 1 66 . 1 1 7 7 GLU HA H 1 5.096 0.040 . 1 . . . A 7 GLU HA . 17551 1 67 . 1 1 7 7 GLU HB2 H 1 2.032 0.040 . 2 . . . A 7 GLU HB2 . 17551 1 68 . 1 1 7 7 GLU HB3 H 1 2.033 0.040 . 2 . . . A 7 GLU HB3 . 17551 1 69 . 1 1 7 7 GLU HG2 H 1 2.126 0.040 . 2 . . . A 7 GLU HG2 . 17551 1 70 . 1 1 7 7 GLU HG3 H 1 2.346 0.040 . 2 . . . A 7 GLU HG3 . 17551 1 71 . 1 1 7 7 GLU C C 13 174.888 0.450 . 1 . . . A 7 GLU C . 17551 1 72 . 1 1 7 7 GLU CA C 13 53.988 0.450 . 1 . . . A 7 GLU CA . 17551 1 73 . 1 1 7 7 GLU CB C 13 33.716 0.450 . 1 . . . A 7 GLU CB . 17551 1 74 . 1 1 7 7 GLU CG C 13 36.300 0.450 . 1 . . . A 7 GLU CG . 17551 1 75 . 1 1 7 7 GLU N N 15 122.025 0.450 . 1 . . . A 7 GLU N . 17551 1 76 . 1 1 8 8 PHE H H 1 7.986 0.040 . 1 . . . A 8 PHE H . 17551 1 77 . 1 1 8 8 PHE HA H 1 4.599 0.040 . 1 . . . A 8 PHE HA . 17551 1 78 . 1 1 8 8 PHE HB2 H 1 2.768 0.040 . 2 . . . A 8 PHE HB2 . 17551 1 79 . 1 1 8 8 PHE HB3 H 1 3.546 0.040 . 2 . . . A 8 PHE HB3 . 17551 1 80 . 1 1 8 8 PHE HD1 H 1 6.945 0.040 . 3 . . . A 8 PHE HD1 . 17551 1 81 . 1 1 8 8 PHE HD2 H 1 6.945 0.040 . 3 . . . A 8 PHE HD2 . 17551 1 82 . 1 1 8 8 PHE HE1 H 1 7.075 0.040 . 3 . . . A 8 PHE HE1 . 17551 1 83 . 1 1 8 8 PHE HE2 H 1 7.075 0.040 . 3 . . . A 8 PHE HE2 . 17551 1 84 . 1 1 8 8 PHE C C 13 172.999 0.450 . 1 . . . A 8 PHE C . 17551 1 85 . 1 1 8 8 PHE CA C 13 59.847 0.450 . 1 . . . A 8 PHE CA . 17551 1 86 . 1 1 8 8 PHE CB C 13 40.687 0.450 . 1 . . . A 8 PHE CB . 17551 1 87 . 1 1 8 8 PHE N N 15 126.529 0.450 . 1 . . . A 8 PHE N . 17551 1 88 . 1 1 9 9 GLU H H 1 9.151 0.040 . 1 . . . A 9 GLU H . 17551 1 89 . 1 1 9 9 GLU HA H 1 4.306 0.040 . 1 . . . A 9 GLU HA . 17551 1 90 . 1 1 9 9 GLU HB2 H 1 1.784 0.040 . 2 . . . A 9 GLU HB2 . 17551 1 91 . 1 1 9 9 GLU HB3 H 1 1.860 0.040 . 2 . . . A 9 GLU HB3 . 17551 1 92 . 1 1 9 9 GLU HG2 H 1 1.937 0.040 . 2 . . . A 9 GLU HG2 . 17551 1 93 . 1 1 9 9 GLU HG3 H 1 2.133 0.040 . 2 . . . A 9 GLU HG3 . 17551 1 94 . 1 1 9 9 GLU C C 13 174.528 0.450 . 1 . . . A 9 GLU C . 17551 1 95 . 1 1 9 9 GLU CA C 13 56.545 0.450 . 1 . . . A 9 GLU CA . 17551 1 96 . 1 1 9 9 GLU CB C 13 32.798 0.450 . 1 . . . A 9 GLU CB . 17551 1 97 . 1 1 9 9 GLU CG C 13 36.474 0.450 . 1 . . . A 9 GLU CG . 17551 1 98 . 1 1 9 9 GLU N N 15 129.046 0.450 . 1 . . . A 9 GLU N . 17551 1 99 . 1 1 10 10 SER H H 1 7.612 0.040 . 1 . . . A 10 SER H . 17551 1 100 . 1 1 10 10 SER HA H 1 4.258 0.040 . 1 . . . A 10 SER HA . 17551 1 101 . 1 1 10 10 SER HB2 H 1 3.811 0.040 . 2 . . . A 10 SER HB2 . 17551 1 102 . 1 1 10 10 SER HB3 H 1 3.926 0.040 . 2 . . . A 10 SER HB3 . 17551 1 103 . 1 1 10 10 SER C C 13 171.216 0.450 . 1 . . . A 10 SER C . 17551 1 104 . 1 1 10 10 SER CA C 13 57.930 0.450 . 1 . . . A 10 SER CA . 17551 1 105 . 1 1 10 10 SER CB C 13 64.720 0.450 . 1 . . . A 10 SER CB . 17551 1 106 . 1 1 10 10 SER N N 15 111.041 0.450 . 1 . . . A 10 SER N . 17551 1 107 . 1 1 11 11 ASP H H 1 8.632 0.040 . 1 . . . A 11 ASP H . 17551 1 108 . 1 1 11 11 ASP HA H 1 5.500 0.040 . 1 . . . A 11 ASP HA . 17551 1 109 . 1 1 11 11 ASP HB2 H 1 3.301 0.040 . 2 . . . A 11 ASP HB2 . 17551 1 110 . 1 1 11 11 ASP HB3 H 1 3.598 0.040 . 2 . . . A 11 ASP HB3 . 17551 1 111 . 1 1 11 11 ASP C C 13 174.845 0.450 . 1 . . . A 11 ASP C . 17551 1 112 . 1 1 11 11 ASP CA C 13 51.633 0.450 . 1 . . . A 11 ASP CA . 17551 1 113 . 1 1 11 11 ASP N N 15 118.058 0.450 . 1 . . . A 11 ASP N . 17551 1 114 . 1 1 12 12 GLU H H 1 8.562 0.040 . 1 . . . A 12 GLU H . 17551 1 115 . 1 1 12 12 GLU HA H 1 4.782 0.040 . 1 . . . A 12 GLU HA . 17551 1 116 . 1 1 12 12 GLU HB2 H 1 1.851 0.040 . 2 . . . A 12 GLU HB2 . 17551 1 117 . 1 1 12 12 GLU HB3 H 1 2.033 0.040 . 2 . . . A 12 GLU HB3 . 17551 1 118 . 1 1 12 12 GLU HG2 H 1 2.257 0.040 . 2 . . . A 12 GLU HG2 . 17551 1 119 . 1 1 12 12 GLU HG3 H 1 1.451 0.040 . 2 . . . A 12 GLU HG3 . 17551 1 120 . 1 1 12 12 GLU C C 13 175.293 0.450 . 1 . . . A 12 GLU C . 17551 1 121 . 1 1 12 12 GLU CB C 13 33.450 0.450 . 1 . . . A 12 GLU CB . 17551 1 122 . 1 1 12 12 GLU CG C 13 35.987 0.450 . 1 . . . A 12 GLU CG . 17551 1 123 . 1 1 12 12 GLU N N 15 117.523 0.450 . 1 . . . A 12 GLU N . 17551 1 124 . 1 1 13 13 ASN H H 1 9.110 0.040 . 1 . . . A 13 ASN H . 17551 1 125 . 1 1 13 13 ASN HA H 1 4.742 0.040 . 1 . . . A 13 ASN HA . 17551 1 126 . 1 1 13 13 ASN HB2 H 1 3.283 0.040 . 2 . . . A 13 ASN HB2 . 17551 1 127 . 1 1 13 13 ASN HB3 H 1 3.797 0.040 . 2 . . . A 13 ASN HB3 . 17551 1 128 . 1 1 13 13 ASN HD21 H 1 7.127 0.040 . 1 . . . A 13 ASN HD21 . 17551 1 129 . 1 1 13 13 ASN HD22 H 1 8.086 0.040 . 1 . . . A 13 ASN HD22 . 17551 1 130 . 1 1 13 13 ASN C C 13 175.303 0.450 . 1 . . . A 13 ASN C . 17551 1 131 . 1 1 13 13 ASN CA C 13 53.373 0.450 . 1 . . . A 13 ASN CA . 17551 1 132 . 1 1 13 13 ASN CB C 13 37.207 0.450 . 1 . . . A 13 ASN CB . 17551 1 133 . 1 1 13 13 ASN N N 15 118.877 0.450 . 1 . . . A 13 ASN N . 17551 1 134 . 1 1 13 13 ASN ND2 N 15 112.467 0.450 . 1 . . . A 13 ASN ND2 . 17551 1 135 . 1 1 14 14 TYR H H 1 8.731 0.040 . 1 . . . A 14 TYR H . 17551 1 136 . 1 1 14 14 TYR HA H 1 4.015 0.040 . 1 . . . A 14 TYR HA . 17551 1 137 . 1 1 14 14 TYR HB2 H 1 2.996 0.040 . 2 . . . A 14 TYR HB2 . 17551 1 138 . 1 1 14 14 TYR HB3 H 1 3.542 0.040 . 2 . . . A 14 TYR HB3 . 17551 1 139 . 1 1 14 14 TYR HD1 H 1 7.022 0.040 . 3 . . . A 14 TYR HD1 . 17551 1 140 . 1 1 14 14 TYR HD2 H 1 7.022 0.040 . 3 . . . A 14 TYR HD2 . 17551 1 141 . 1 1 14 14 TYR HE1 H 1 6.520 0.040 . 3 . . . A 14 TYR HE1 . 17551 1 142 . 1 1 14 14 TYR HE2 H 1 6.520 0.040 . 3 . . . A 14 TYR HE2 . 17551 1 143 . 1 1 14 14 TYR C C 13 176.581 0.450 . 1 . . . A 14 TYR C . 17551 1 144 . 1 1 14 14 TYR CA C 13 62.797 0.450 . 1 . . . A 14 TYR CA . 17551 1 145 . 1 1 14 14 TYR CB C 13 38.998 0.450 . 1 . . . A 14 TYR CB . 17551 1 146 . 1 1 14 14 TYR N N 15 118.061 0.450 . 1 . . . A 14 TYR N . 17551 1 147 . 1 1 15 15 ASP H H 1 8.316 0.040 . 1 . . . A 15 ASP H . 17551 1 148 . 1 1 15 15 ASP HA H 1 4.112 0.040 . 1 . . . A 15 ASP HA . 17551 1 149 . 1 1 15 15 ASP HB2 H 1 2.593 0.040 . 2 . . . A 15 ASP HB2 . 17551 1 150 . 1 1 15 15 ASP HB3 H 1 2.623 0.040 . 2 . . . A 15 ASP HB3 . 17551 1 151 . 1 1 15 15 ASP C C 13 178.333 0.450 . 1 . . . A 15 ASP C . 17551 1 152 . 1 1 15 15 ASP CA C 13 57.819 0.450 . 1 . . . A 15 ASP CA . 17551 1 153 . 1 1 15 15 ASP CB C 13 40.410 0.450 . 1 . . . A 15 ASP CB . 17551 1 154 . 1 1 15 15 ASP N N 15 115.317 0.450 . 1 . . . A 15 ASP N . 17551 1 155 . 1 1 16 16 ASP H H 1 8.449 0.040 . 1 . . . A 16 ASP H . 17551 1 156 . 1 1 16 16 ASP HA H 1 4.392 0.040 . 1 . . . A 16 ASP HA . 17551 1 157 . 1 1 16 16 ASP HB2 H 1 2.567 0.040 . 2 . . . A 16 ASP HB2 . 17551 1 158 . 1 1 16 16 ASP HB3 H 1 2.639 0.040 . 2 . . . A 16 ASP HB3 . 17551 1 159 . 1 1 16 16 ASP C C 13 178.597 0.450 . 1 . . . A 16 ASP C . 17551 1 160 . 1 1 16 16 ASP CA C 13 56.348 0.450 . 1 . . . A 16 ASP CA . 17551 1 161 . 1 1 16 16 ASP CB C 13 39.883 0.450 . 1 . . . A 16 ASP CB . 17551 1 162 . 1 1 16 16 ASP N N 15 117.774 0.450 . 1 . . . A 16 ASP N . 17551 1 163 . 1 1 17 17 PHE H H 1 7.931 0.040 . 1 . . . A 17 PHE H . 17551 1 164 . 1 1 17 17 PHE HA H 1 4.068 0.040 . 1 . . . A 17 PHE HA . 17551 1 165 . 1 1 17 17 PHE HB2 H 1 2.818 0.040 . 2 . . . A 17 PHE HB2 . 17551 1 166 . 1 1 17 17 PHE HB3 H 1 3.063 0.040 . 2 . . . A 17 PHE HB3 . 17551 1 167 . 1 1 17 17 PHE HD1 H 1 6.635 0.040 . 3 . . . A 17 PHE HD1 . 17551 1 168 . 1 1 17 17 PHE HD2 H 1 6.635 0.040 . 3 . . . A 17 PHE HD2 . 17551 1 169 . 1 1 17 17 PHE HE1 H 1 7.042 0.040 . 3 . . . A 17 PHE HE1 . 17551 1 170 . 1 1 17 17 PHE HE2 H 1 7.042 0.040 . 3 . . . A 17 PHE HE2 . 17551 1 171 . 1 1 17 17 PHE C C 13 176.755 0.450 . 1 . . . A 17 PHE C . 17551 1 172 . 1 1 17 17 PHE CA C 13 61.840 0.450 . 1 . . . A 17 PHE CA . 17551 1 173 . 1 1 17 17 PHE CB C 13 39.794 0.450 . 1 . . . A 17 PHE CB . 17551 1 174 . 1 1 17 17 PHE N N 15 120.363 0.450 . 1 . . . A 17 PHE N . 17551 1 175 . 1 1 18 18 VAL H H 1 8.294 0.040 . 1 . . . A 18 VAL H . 17551 1 176 . 1 1 18 18 VAL HA H 1 3.595 0.040 . 1 . . . A 18 VAL HA . 17551 1 177 . 1 1 18 18 VAL HB H 1 1.794 0.040 . 1 . . . A 18 VAL HB . 17551 1 178 . 1 1 18 18 VAL HG11 H 1 0.720 0.040 . 2 . . . A 18 VAL HG11 . 17551 1 179 . 1 1 18 18 VAL HG12 H 1 0.720 0.040 . 2 . . . A 18 VAL HG12 . 17551 1 180 . 1 1 18 18 VAL HG13 H 1 0.720 0.040 . 2 . . . A 18 VAL HG13 . 17551 1 181 . 1 1 18 18 VAL HG21 H 1 0.390 0.040 . 2 . . . A 18 VAL HG21 . 17551 1 182 . 1 1 18 18 VAL HG22 H 1 0.390 0.040 . 2 . . . A 18 VAL HG22 . 17551 1 183 . 1 1 18 18 VAL HG23 H 1 0.390 0.040 . 2 . . . A 18 VAL HG23 . 17551 1 184 . 1 1 18 18 VAL C C 13 178.434 0.450 . 1 . . . A 18 VAL C . 17551 1 185 . 1 1 18 18 VAL CA C 13 64.697 0.450 . 1 . . . A 18 VAL CA . 17551 1 186 . 1 1 18 18 VAL CB C 13 29.602 0.450 . 1 . . . A 18 VAL CB . 17551 1 187 . 1 1 18 18 VAL CG1 C 13 17.930 0.450 . 2 . . . A 18 VAL CG1 . 17551 1 188 . 1 1 18 18 VAL CG2 C 13 21.913 0.450 . 2 . . . A 18 VAL CG2 . 17551 1 189 . 1 1 18 18 VAL N N 15 110.180 0.450 . 1 . . . A 18 VAL N . 17551 1 190 . 1 1 19 19 LYS H H 1 7.382 0.040 . 1 . . . A 19 LYS H . 17551 1 191 . 1 1 19 19 LYS HA H 1 4.108 0.040 . 1 . . . A 19 LYS HA . 17551 1 192 . 1 1 19 19 LYS HB2 H 1 1.875 0.040 . 2 . . . A 19 LYS HB2 . 17551 1 193 . 1 1 19 19 LYS HB3 H 1 1.873 0.040 . 2 . . . A 19 LYS HB3 . 17551 1 194 . 1 1 19 19 LYS HG2 H 1 1.388 0.040 . 2 . . . A 19 LYS HG2 . 17551 1 195 . 1 1 19 19 LYS HG3 H 1 1.569 0.040 . 2 . . . A 19 LYS HG3 . 17551 1 196 . 1 1 19 19 LYS HD2 H 1 1.692 0.040 . 1 . . . A 19 LYS HD2 . 17551 1 197 . 1 1 19 19 LYS HD3 H 1 1.692 0.040 . 1 . . . A 19 LYS HD3 . 17551 1 198 . 1 1 19 19 LYS HE2 H 1 2.995 0.040 . 1 . . . A 19 LYS HE2 . 17551 1 199 . 1 1 19 19 LYS HE3 H 1 2.995 0.040 . 1 . . . A 19 LYS HE3 . 17551 1 200 . 1 1 19 19 LYS C C 13 179.796 0.450 . 1 . . . A 19 LYS C . 17551 1 201 . 1 1 19 19 LYS CA C 13 58.320 0.450 . 1 . . . A 19 LYS CA . 17551 1 202 . 1 1 19 19 LYS CB C 13 31.918 0.450 . 1 . . . A 19 LYS CB . 17551 1 203 . 1 1 19 19 LYS CG C 13 24.896 0.450 . 1 . . . A 19 LYS CG . 17551 1 204 . 1 1 19 19 LYS CE C 13 41.622 0.450 . 1 . . . A 19 LYS CE . 17551 1 205 . 1 1 19 19 LYS N N 15 119.749 0.450 . 1 . . . A 19 LYS N . 17551 1 206 . 1 1 20 20 LYS H H 1 7.718 0.040 . 1 . . . A 20 LYS H . 17551 1 207 . 1 1 20 20 LYS HA H 1 4.071 0.040 . 1 . . . A 20 LYS HA . 17551 1 208 . 1 1 20 20 LYS HB2 H 1 1.927 0.040 . 2 . . . A 20 LYS HB2 . 17551 1 209 . 1 1 20 20 LYS HB3 H 1 2.004 0.040 . 2 . . . A 20 LYS HB3 . 17551 1 210 . 1 1 20 20 LYS HG2 H 1 1.586 0.040 . 2 . . . A 20 LYS HG2 . 17551 1 211 . 1 1 20 20 LYS HG3 H 1 1.420 0.040 . 2 . . . A 20 LYS HG3 . 17551 1 212 . 1 1 20 20 LYS HD2 H 1 1.762 0.040 . 1 . . . A 20 LYS HD2 . 17551 1 213 . 1 1 20 20 LYS HD3 H 1 1.762 0.040 . 1 . . . A 20 LYS HD3 . 17551 1 214 . 1 1 20 20 LYS HE2 H 1 3.060 0.040 . 1 . . . A 20 LYS HE2 . 17551 1 215 . 1 1 20 20 LYS HE3 H 1 3.060 0.040 . 1 . . . A 20 LYS HE3 . 17551 1 216 . 1 1 20 20 LYS C C 13 179.071 0.450 . 1 . . . A 20 LYS C . 17551 1 217 . 1 1 20 20 LYS CA C 13 57.347 0.450 . 1 . . . A 20 LYS CA . 17551 1 218 . 1 1 20 20 LYS CB C 13 30.633 0.450 . 1 . . . A 20 LYS CB . 17551 1 219 . 1 1 20 20 LYS CD C 13 27.396 0.450 . 1 . . . A 20 LYS CD . 17551 1 220 . 1 1 20 20 LYS N N 15 121.187 0.450 . 1 . . . A 20 LYS N . 17551 1 221 . 1 1 21 21 ILE H H 1 7.591 0.040 . 1 . . . A 21 ILE H . 17551 1 222 . 1 1 21 21 ILE HA H 1 4.212 0.040 . 1 . . . A 21 ILE HA . 17551 1 223 . 1 1 21 21 ILE HB H 1 2.020 0.040 . 1 . . . A 21 ILE HB . 17551 1 224 . 1 1 21 21 ILE HG12 H 1 1.154 0.040 . 2 . . . A 21 ILE HG12 . 17551 1 225 . 1 1 21 21 ILE HG13 H 1 1.170 0.040 . 2 . . . A 21 ILE HG13 . 17551 1 226 . 1 1 21 21 ILE HG21 H 1 0.469 0.040 . 1 . . . A 21 ILE HG21 . 17551 1 227 . 1 1 21 21 ILE HG22 H 1 0.469 0.040 . 1 . . . A 21 ILE HG22 . 17551 1 228 . 1 1 21 21 ILE HG23 H 1 0.469 0.040 . 1 . . . A 21 ILE HG23 . 17551 1 229 . 1 1 21 21 ILE HD11 H 1 0.564 0.040 . 1 . . . A 21 ILE HD11 . 17551 1 230 . 1 1 21 21 ILE HD12 H 1 0.564 0.040 . 1 . . . A 21 ILE HD12 . 17551 1 231 . 1 1 21 21 ILE HD13 H 1 0.564 0.040 . 1 . . . A 21 ILE HD13 . 17551 1 232 . 1 1 21 21 ILE C C 13 176.366 0.450 . 1 . . . A 21 ILE C . 17551 1 233 . 1 1 21 21 ILE CA C 13 61.610 0.450 . 1 . . . A 21 ILE CA . 17551 1 234 . 1 1 21 21 ILE CB C 13 36.968 0.450 . 1 . . . A 21 ILE CB . 17551 1 235 . 1 1 21 21 ILE CG1 C 13 25.074 0.450 . 1 . . . A 21 ILE CG1 . 17551 1 236 . 1 1 21 21 ILE CG2 C 13 15.739 0.450 . 1 . . . A 21 ILE CG2 . 17551 1 237 . 1 1 21 21 ILE CD1 C 13 13.594 0.450 . 1 . . . A 21 ILE CD1 . 17551 1 238 . 1 1 21 21 ILE N N 15 109.363 0.450 . 1 . . . A 21 ILE N . 17551 1 239 . 1 1 22 22 GLY H H 1 7.260 0.040 . 1 . . . A 22 GLY H . 17551 1 240 . 1 1 22 22 GLY HA2 H 1 3.693 0.040 . 2 . . . A 22 GLY HA2 . 17551 1 241 . 1 1 22 22 GLY HA3 H 1 3.911 0.040 . 2 . . . A 22 GLY HA3 . 17551 1 242 . 1 1 22 22 GLY C C 13 174.877 0.450 . 1 . . . A 22 GLY C . 17551 1 243 . 1 1 22 22 GLY CA C 13 45.510 0.450 . 1 . . . A 22 GLY CA . 17551 1 244 . 1 1 22 22 GLY N N 15 107.961 0.450 . 1 . . . A 22 GLY N . 17551 1 245 . 1 1 23 23 LEU H H 1 7.314 0.040 . 1 . . . A 23 LEU H . 17551 1 246 . 1 1 23 23 LEU HA H 1 4.207 0.040 . 1 . . . A 23 LEU HA . 17551 1 247 . 1 1 23 23 LEU HB2 H 1 1.242 0.040 . 2 . . . A 23 LEU HB2 . 17551 1 248 . 1 1 23 23 LEU HB3 H 1 1.422 0.040 . 2 . . . A 23 LEU HB3 . 17551 1 249 . 1 1 23 23 LEU HG H 1 1.616 0.040 . 1 . . . A 23 LEU HG . 17551 1 250 . 1 1 23 23 LEU HD11 H 1 0.738 0.040 . 2 . . . A 23 LEU HD11 . 17551 1 251 . 1 1 23 23 LEU HD12 H 1 0.738 0.040 . 2 . . . A 23 LEU HD12 . 17551 1 252 . 1 1 23 23 LEU HD13 H 1 0.738 0.040 . 2 . . . A 23 LEU HD13 . 17551 1 253 . 1 1 23 23 LEU HD21 H 1 0.831 0.040 . 2 . . . A 23 LEU HD21 . 17551 1 254 . 1 1 23 23 LEU HD22 H 1 0.831 0.040 . 2 . . . A 23 LEU HD22 . 17551 1 255 . 1 1 23 23 LEU HD23 H 1 0.831 0.040 . 2 . . . A 23 LEU HD23 . 17551 1 256 . 1 1 23 23 LEU CA C 13 52.923 0.450 . 1 . . . A 23 LEU CA . 17551 1 257 . 1 1 23 23 LEU CB C 13 42.241 0.450 . 1 . . . A 23 LEU CB . 17551 1 258 . 1 1 23 23 LEU CD1 C 13 24.061 0.450 . 2 . . . A 23 LEU CD1 . 17551 1 259 . 1 1 23 23 LEU CD2 C 13 25.154 0.450 . 2 . . . A 23 LEU CD2 . 17551 1 260 . 1 1 23 23 LEU N N 15 120.597 0.450 . 1 . . . A 23 LEU N . 17551 1 261 . 1 1 24 24 PRO HA H 1 4.537 0.040 . 1 . . . A 24 PRO HA . 17551 1 262 . 1 1 24 24 PRO HB2 H 1 2.148 0.040 . 2 . . . A 24 PRO HB2 . 17551 1 263 . 1 1 24 24 PRO HB3 H 1 2.455 0.040 . 2 . . . A 24 PRO HB3 . 17551 1 264 . 1 1 24 24 PRO HG2 H 1 2.084 0.040 . 2 . . . A 24 PRO HG2 . 17551 1 265 . 1 1 24 24 PRO HG3 H 1 2.151 0.040 . 2 . . . A 24 PRO HG3 . 17551 1 266 . 1 1 24 24 PRO HD2 H 1 3.418 0.040 . 2 . . . A 24 PRO HD2 . 17551 1 267 . 1 1 24 24 PRO HD3 H 1 3.979 0.040 . 2 . . . A 24 PRO HD3 . 17551 1 268 . 1 1 24 24 PRO C C 13 177.702 0.450 . 1 . . . A 24 PRO C . 17551 1 269 . 1 1 24 24 PRO CA C 13 61.891 0.450 . 1 . . . A 24 PRO CA . 17551 1 270 . 1 1 24 24 PRO CB C 13 32.260 0.450 . 1 . . . A 24 PRO CB . 17551 1 271 . 1 1 24 24 PRO CG C 13 27.440 0.450 . 1 . . . A 24 PRO CG . 17551 1 272 . 1 1 24 24 PRO CD C 13 50.453 0.450 . 1 . . . A 24 PRO CD . 17551 1 273 . 1 1 25 25 ALA H H 1 8.738 0.040 . 1 . . . A 25 ALA H . 17551 1 274 . 1 1 25 25 ALA HA H 1 3.935 0.040 . 1 . . . A 25 ALA HA . 17551 1 275 . 1 1 25 25 ALA HB1 H 1 1.517 0.040 . 1 . . . A 25 ALA HB1 . 17551 1 276 . 1 1 25 25 ALA HB2 H 1 1.517 0.040 . 1 . . . A 25 ALA HB2 . 17551 1 277 . 1 1 25 25 ALA HB3 H 1 1.517 0.040 . 1 . . . A 25 ALA HB3 . 17551 1 278 . 1 1 25 25 ALA C C 13 179.461 0.450 . 1 . . . A 25 ALA C . 17551 1 279 . 1 1 25 25 ALA CA C 13 55.314 0.450 . 1 . . . A 25 ALA CA . 17551 1 280 . 1 1 25 25 ALA CB C 13 18.220 0.450 . 1 . . . A 25 ALA CB . 17551 1 281 . 1 1 25 25 ALA N N 15 123.142 0.450 . 1 . . . A 25 ALA N . 17551 1 282 . 1 1 26 26 ASP H H 1 8.971 0.040 . 1 . . . A 26 ASP H . 17551 1 283 . 1 1 26 26 ASP HA H 1 4.379 0.040 . 1 . . . A 26 ASP HA . 17551 1 284 . 1 1 26 26 ASP HB2 H 1 2.602 0.040 . 2 . . . A 26 ASP HB2 . 17551 1 285 . 1 1 26 26 ASP HB3 H 1 2.779 0.040 . 2 . . . A 26 ASP HB3 . 17551 1 286 . 1 1 26 26 ASP C C 13 179.291 0.450 . 1 . . . A 26 ASP C . 17551 1 287 . 1 1 26 26 ASP CA C 13 56.015 0.450 . 1 . . . A 26 ASP CA . 17551 1 288 . 1 1 26 26 ASP CB C 13 38.136 0.450 . 1 . . . A 26 ASP CB . 17551 1 289 . 1 1 26 26 ASP N N 15 115.440 0.450 . 1 . . . A 26 ASP N . 17551 1 290 . 1 1 27 27 LYS H H 1 7.434 0.040 . 1 . . . A 27 LYS H . 17551 1 291 . 1 1 27 27 LYS HA H 1 4.160 0.040 . 1 . . . A 27 LYS HA . 17551 1 292 . 1 1 27 27 LYS HB2 H 1 1.799 0.040 . 2 . . . A 27 LYS HB2 . 17551 1 293 . 1 1 27 27 LYS HB3 H 1 1.842 0.040 . 2 . . . A 27 LYS HB3 . 17551 1 294 . 1 1 27 27 LYS HG2 H 1 1.387 0.040 . 2 . . . A 27 LYS HG2 . 17551 1 295 . 1 1 27 27 LYS HG3 H 1 1.550 0.040 . 2 . . . A 27 LYS HG3 . 17551 1 296 . 1 1 27 27 LYS HD2 H 1 1.645 0.040 . 1 . . . A 27 LYS HD2 . 17551 1 297 . 1 1 27 27 LYS HD3 H 1 1.645 0.040 . 1 . . . A 27 LYS HD3 . 17551 1 298 . 1 1 27 27 LYS C C 13 177.758 0.450 . 1 . . . A 27 LYS C . 17551 1 299 . 1 1 27 27 LYS CA C 13 58.022 0.450 . 1 . . . A 27 LYS CA . 17551 1 300 . 1 1 27 27 LYS CB C 13 31.334 0.450 . 1 . . . A 27 LYS CB . 17551 1 301 . 1 1 27 27 LYS CG C 13 25.415 0.450 . 1 . . . A 27 LYS CG . 17551 1 302 . 1 1 27 27 LYS CD C 13 28.816 0.450 . 1 . . . A 27 LYS CD . 17551 1 303 . 1 1 27 27 LYS N N 15 122.292 0.450 . 1 . . . A 27 LYS N . 17551 1 304 . 1 1 28 28 ILE H H 1 8.016 0.040 . 1 . . . A 28 ILE H . 17551 1 305 . 1 1 28 28 ILE HA H 1 3.586 0.040 . 1 . . . A 28 ILE HA . 17551 1 306 . 1 1 28 28 ILE HB H 1 2.034 0.040 . 1 . . . A 28 ILE HB . 17551 1 307 . 1 1 28 28 ILE HG12 H 1 1.634 0.040 . 2 . . . A 28 ILE HG12 . 17551 1 308 . 1 1 28 28 ILE HG13 H 1 0.491 0.040 . 2 . . . A 28 ILE HG13 . 17551 1 309 . 1 1 28 28 ILE HG21 H 1 0.949 0.040 . 1 . . . A 28 ILE HG21 . 17551 1 310 . 1 1 28 28 ILE HG22 H 1 0.949 0.040 . 1 . . . A 28 ILE HG22 . 17551 1 311 . 1 1 28 28 ILE HG23 H 1 0.949 0.040 . 1 . . . A 28 ILE HG23 . 17551 1 312 . 1 1 28 28 ILE HD11 H 1 0.726 0.040 . 1 . . . A 28 ILE HD11 . 17551 1 313 . 1 1 28 28 ILE HD12 H 1 0.726 0.040 . 1 . . . A 28 ILE HD12 . 17551 1 314 . 1 1 28 28 ILE HD13 H 1 0.726 0.040 . 1 . . . A 28 ILE HD13 . 17551 1 315 . 1 1 28 28 ILE C C 13 180.386 0.450 . 1 . . . A 28 ILE C . 17551 1 316 . 1 1 28 28 ILE CA C 13 65.027 0.450 . 1 . . . A 28 ILE CA . 17551 1 317 . 1 1 28 28 ILE CB C 13 37.002 0.450 . 1 . . . A 28 ILE CB . 17551 1 318 . 1 1 28 28 ILE CG1 C 13 28.925 0.450 . 1 . . . A 28 ILE CG1 . 17551 1 319 . 1 1 28 28 ILE CG2 C 13 16.525 0.450 . 1 . . . A 28 ILE CG2 . 17551 1 320 . 1 1 28 28 ILE CD1 C 13 12.548 0.450 . 1 . . . A 28 ILE CD1 . 17551 1 321 . 1 1 28 28 ILE N N 15 119.737 0.450 . 1 . . . A 28 ILE N . 17551 1 322 . 1 1 29 29 GLU H H 1 7.755 0.040 . 1 . . . A 29 GLU H . 17551 1 323 . 1 1 29 29 GLU HA H 1 4.294 0.040 . 1 . . . A 29 GLU HA . 17551 1 324 . 1 1 29 29 GLU HB2 H 1 2.038 0.040 . 2 . . . A 29 GLU HB2 . 17551 1 325 . 1 1 29 29 GLU HB3 H 1 2.199 0.040 . 2 . . . A 29 GLU HB3 . 17551 1 326 . 1 1 29 29 GLU HG2 H 1 2.462 0.040 . 1 . . . A 29 GLU HG2 . 17551 1 327 . 1 1 29 29 GLU HG3 H 1 2.462 0.040 . 1 . . . A 29 GLU HG3 . 17551 1 328 . 1 1 29 29 GLU C C 13 179.024 0.450 . 1 . . . A 29 GLU C . 17551 1 329 . 1 1 29 29 GLU CA C 13 58.139 0.450 . 1 . . . A 29 GLU CA . 17551 1 330 . 1 1 29 29 GLU CB C 13 28.028 0.450 . 1 . . . A 29 GLU CB . 17551 1 331 . 1 1 29 29 GLU CG C 13 35.004 0.450 . 1 . . . A 29 GLU CG . 17551 1 332 . 1 1 29 29 GLU N N 15 117.216 0.450 . 1 . . . A 29 GLU N . 17551 1 333 . 1 1 30 30 MET H H 1 7.659 0.040 . 1 . . . A 30 MET H . 17551 1 334 . 1 1 30 30 MET HA H 1 4.194 0.040 . 1 . . . A 30 MET HA . 17551 1 335 . 1 1 30 30 MET HB2 H 1 2.088 0.040 . 2 . . . A 30 MET HB2 . 17551 1 336 . 1 1 30 30 MET HB3 H 1 2.327 0.040 . 2 . . . A 30 MET HB3 . 17551 1 337 . 1 1 30 30 MET HG2 H 1 2.647 0.040 . 2 . . . A 30 MET HG2 . 17551 1 338 . 1 1 30 30 MET HG3 H 1 2.770 0.040 . 2 . . . A 30 MET HG3 . 17551 1 339 . 1 1 30 30 MET HE1 H 1 2.009 0.040 . 1 . . . A 30 MET HE1 . 17551 1 340 . 1 1 30 30 MET HE2 H 1 2.009 0.040 . 1 . . . A 30 MET HE2 . 17551 1 341 . 1 1 30 30 MET HE3 H 1 2.009 0.040 . 1 . . . A 30 MET HE3 . 17551 1 342 . 1 1 30 30 MET C C 13 177.683 0.450 . 1 . . . A 30 MET C . 17551 1 343 . 1 1 30 30 MET CA C 13 58.150 0.450 . 1 . . . A 30 MET CA . 17551 1 344 . 1 1 30 30 MET CB C 13 33.162 0.450 . 1 . . . A 30 MET CB . 17551 1 345 . 1 1 30 30 MET CG C 13 31.402 0.450 . 1 . . . A 30 MET CG . 17551 1 346 . 1 1 30 30 MET CE C 13 16.459 0.450 . 1 . . . A 30 MET CE . 17551 1 347 . 1 1 30 30 MET N N 15 119.183 0.450 . 1 . . . A 30 MET N . 17551 1 348 . 1 1 31 31 GLY H H 1 7.839 0.040 . 1 . . . A 31 GLY H . 17551 1 349 . 1 1 31 31 GLY HA2 H 1 3.948 0.040 . 2 . . . A 31 GLY HA2 . 17551 1 350 . 1 1 31 31 GLY HA3 H 1 4.216 0.040 . 2 . . . A 31 GLY HA3 . 17551 1 351 . 1 1 31 31 GLY C C 13 172.264 0.450 . 1 . . . A 31 GLY C . 17551 1 352 . 1 1 31 31 GLY CA C 13 45.433 0.450 . 1 . . . A 31 GLY CA . 17551 1 353 . 1 1 31 31 GLY N N 15 102.603 0.450 . 1 . . . A 31 GLY N . 17551 1 354 . 1 1 32 32 ARG H H 1 6.954 0.040 . 1 . . . A 32 ARG H . 17551 1 355 . 1 1 32 32 ARG HA H 1 3.072 0.040 . 1 . . . A 32 ARG HA . 17551 1 356 . 1 1 32 32 ARG HB2 H 1 1.709 0.040 . 2 . . . A 32 ARG HB2 . 17551 1 357 . 1 1 32 32 ARG HB3 H 1 1.846 0.040 . 2 . . . A 32 ARG HB3 . 17551 1 358 . 1 1 32 32 ARG HG2 H 1 1.579 0.040 . 2 . . . A 32 ARG HG2 . 17551 1 359 . 1 1 32 32 ARG HG3 H 1 1.321 0.040 . 2 . . . A 32 ARG HG3 . 17551 1 360 . 1 1 32 32 ARG HD2 H 1 3.443 0.040 . 2 . . . A 32 ARG HD2 . 17551 1 361 . 1 1 32 32 ARG HD3 H 1 3.138 0.040 . 2 . . . A 32 ARG HD3 . 17551 1 362 . 1 1 32 32 ARG C C 13 175.932 0.450 . 1 . . . A 32 ARG C . 17551 1 363 . 1 1 32 32 ARG CA C 13 56.894 0.450 . 1 . . . A 32 ARG CA . 17551 1 364 . 1 1 32 32 ARG CB C 13 29.004 0.450 . 1 . . . A 32 ARG CB . 17551 1 365 . 1 1 32 32 ARG CG C 13 26.658 0.450 . 1 . . . A 32 ARG CG . 17551 1 366 . 1 1 32 32 ARG CD C 13 41.974 0.450 . 1 . . . A 32 ARG CD . 17551 1 367 . 1 1 32 32 ARG N N 15 121.453 0.450 . 1 . . . A 32 ARG N . 17551 1 368 . 1 1 33 33 ASN H H 1 8.990 0.040 . 1 . . . A 33 ASN H . 17551 1 369 . 1 1 33 33 ASN HA H 1 4.066 0.040 . 1 . . . A 33 ASN HA . 17551 1 370 . 1 1 33 33 ASN HB2 H 1 2.649 0.040 . 2 . . . A 33 ASN HB2 . 17551 1 371 . 1 1 33 33 ASN HB3 H 1 2.974 0.040 . 2 . . . A 33 ASN HB3 . 17551 1 372 . 1 1 33 33 ASN HD21 H 1 6.968 0.040 . 1 . . . A 33 ASN HD21 . 17551 1 373 . 1 1 33 33 ASN HD22 H 1 7.677 0.040 . 1 . . . A 33 ASN HD22 . 17551 1 374 . 1 1 33 33 ASN C C 13 173.939 0.450 . 1 . . . A 33 ASN C . 17551 1 375 . 1 1 33 33 ASN CA C 13 53.539 0.450 . 1 . . . A 33 ASN CA . 17551 1 376 . 1 1 33 33 ASN CB C 13 37.017 0.450 . 1 . . . A 33 ASN CB . 17551 1 377 . 1 1 33 33 ASN N N 15 127.905 0.450 . 1 . . . A 33 ASN N . 17551 1 378 . 1 1 33 33 ASN ND2 N 15 113.307 0.450 . 1 . . . A 33 ASN ND2 . 17551 1 379 . 1 1 34 34 CYS H H 1 7.443 0.040 . 1 . . . A 34 CYS H . 17551 1 380 . 1 1 34 34 CYS HA H 1 4.018 0.040 . 1 . . . A 34 CYS HA . 17551 1 381 . 1 1 34 34 CYS HB2 H 1 2.471 0.040 . 2 . . . A 34 CYS HB2 . 17551 1 382 . 1 1 34 34 CYS HB3 H 1 2.509 0.040 . 2 . . . A 34 CYS HB3 . 17551 1 383 . 1 1 34 34 CYS C C 13 175.384 0.450 . 1 . . . A 34 CYS C . 17551 1 384 . 1 1 34 34 CYS CA C 13 57.216 0.450 . 1 . . . A 34 CYS CA . 17551 1 385 . 1 1 34 34 CYS CB C 13 27.200 0.450 . 1 . . . A 34 CYS CB . 17551 1 386 . 1 1 34 34 CYS N N 15 116.649 0.450 . 1 . . . A 34 CYS N . 17551 1 387 . 1 1 35 35 LYS H H 1 8.691 0.040 . 1 . . . A 35 LYS H . 17551 1 388 . 1 1 35 35 LYS HA H 1 4.296 0.040 . 1 . . . A 35 LYS HA . 17551 1 389 . 1 1 35 35 LYS HB2 H 1 1.688 0.040 . 2 . . . A 35 LYS HB2 . 17551 1 390 . 1 1 35 35 LYS HB3 H 1 2.017 0.040 . 2 . . . A 35 LYS HB3 . 17551 1 391 . 1 1 35 35 LYS HG2 H 1 1.498 0.040 . 2 . . . A 35 LYS HG2 . 17551 1 392 . 1 1 35 35 LYS HG3 H 1 1.661 0.040 . 2 . . . A 35 LYS HG3 . 17551 1 393 . 1 1 35 35 LYS HD2 H 1 1.811 0.040 . 1 . . . A 35 LYS HD2 . 17551 1 394 . 1 1 35 35 LYS HD3 H 1 1.811 0.040 . 1 . . . A 35 LYS HD3 . 17551 1 395 . 1 1 35 35 LYS HE2 H 1 3.095 0.040 . 1 . . . A 35 LYS HE2 . 17551 1 396 . 1 1 35 35 LYS HE3 H 1 3.095 0.040 . 1 . . . A 35 LYS HE3 . 17551 1 397 . 1 1 35 35 LYS C C 13 175.272 0.450 . 1 . . . A 35 LYS C . 17551 1 398 . 1 1 35 35 LYS CA C 13 55.577 0.450 . 1 . . . A 35 LYS CA . 17551 1 399 . 1 1 35 35 LYS CB C 13 29.487 0.450 . 1 . . . A 35 LYS CB . 17551 1 400 . 1 1 35 35 LYS CG C 13 24.644 0.450 . 1 . . . A 35 LYS CG . 17551 1 401 . 1 1 35 35 LYS CD C 13 28.935 0.450 . 1 . . . A 35 LYS CD . 17551 1 402 . 1 1 35 35 LYS N N 15 130.727 0.450 . 1 . . . A 35 LYS N . 17551 1 403 . 1 1 36 36 ILE H H 1 7.658 0.040 . 1 . . . A 36 ILE H . 17551 1 404 . 1 1 36 36 ILE HA H 1 4.010 0.040 . 1 . . . A 36 ILE HA . 17551 1 405 . 1 1 36 36 ILE HB H 1 1.810 0.040 . 1 . . . A 36 ILE HB . 17551 1 406 . 1 1 36 36 ILE HG12 H 1 1.574 0.040 . 2 . . . A 36 ILE HG12 . 17551 1 407 . 1 1 36 36 ILE HG13 H 1 0.886 0.040 . 2 . . . A 36 ILE HG13 . 17551 1 408 . 1 1 36 36 ILE HG21 H 1 0.949 0.040 . 1 . . . A 36 ILE HG21 . 17551 1 409 . 1 1 36 36 ILE HG22 H 1 0.949 0.040 . 1 . . . A 36 ILE HG22 . 17551 1 410 . 1 1 36 36 ILE HG23 H 1 0.949 0.040 . 1 . . . A 36 ILE HG23 . 17551 1 411 . 1 1 36 36 ILE HD11 H 1 1.079 0.040 . 1 . . . A 36 ILE HD11 . 17551 1 412 . 1 1 36 36 ILE HD12 H 1 1.079 0.040 . 1 . . . A 36 ILE HD12 . 17551 1 413 . 1 1 36 36 ILE HD13 H 1 1.079 0.040 . 1 . . . A 36 ILE HD13 . 17551 1 414 . 1 1 36 36 ILE C C 13 177.115 0.450 . 1 . . . A 36 ILE C . 17551 1 415 . 1 1 36 36 ILE CA C 13 62.608 0.450 . 1 . . . A 36 ILE CA . 17551 1 416 . 1 1 36 36 ILE CB C 13 39.739 0.450 . 1 . . . A 36 ILE CB . 17551 1 417 . 1 1 36 36 ILE CG1 C 13 29.920 0.450 . 1 . . . A 36 ILE CG1 . 17551 1 418 . 1 1 36 36 ILE CG2 C 13 16.587 0.450 . 1 . . . A 36 ILE CG2 . 17551 1 419 . 1 1 36 36 ILE CD1 C 13 13.979 0.450 . 1 . . . A 36 ILE CD1 . 17551 1 420 . 1 1 36 36 ILE N N 15 125.658 0.450 . 1 . . . A 36 ILE N . 17551 1 421 . 1 1 37 37 VAL H H 1 7.909 0.040 . 1 . . . A 37 VAL H . 17551 1 422 . 1 1 37 37 VAL HA H 1 5.105 0.040 . 1 . . . A 37 VAL HA . 17551 1 423 . 1 1 37 37 VAL HB H 1 2.087 0.040 . 1 . . . A 37 VAL HB . 17551 1 424 . 1 1 37 37 VAL HG11 H 1 1.153 0.040 . 2 . . . A 37 VAL HG11 . 17551 1 425 . 1 1 37 37 VAL HG12 H 1 1.153 0.040 . 2 . . . A 37 VAL HG12 . 17551 1 426 . 1 1 37 37 VAL HG13 H 1 1.153 0.040 . 2 . . . A 37 VAL HG13 . 17551 1 427 . 1 1 37 37 VAL HG21 H 1 1.023 0.040 . 2 . . . A 37 VAL HG21 . 17551 1 428 . 1 1 37 37 VAL HG22 H 1 1.023 0.040 . 2 . . . A 37 VAL HG22 . 17551 1 429 . 1 1 37 37 VAL HG23 H 1 1.023 0.040 . 2 . . . A 37 VAL HG23 . 17551 1 430 . 1 1 37 37 VAL C C 13 175.295 0.450 . 1 . . . A 37 VAL C . 17551 1 431 . 1 1 37 37 VAL CA C 13 60.845 0.450 . 1 . . . A 37 VAL CA . 17551 1 432 . 1 1 37 37 VAL CB C 13 33.716 0.450 . 1 . . . A 37 VAL CB . 17551 1 433 . 1 1 37 37 VAL CG1 C 13 21.380 0.450 . 2 . . . A 37 VAL CG1 . 17551 1 434 . 1 1 37 37 VAL CG2 C 13 20.221 0.450 . 2 . . . A 37 VAL CG2 . 17551 1 435 . 1 1 37 37 VAL N N 15 130.730 0.450 . 1 . . . A 37 VAL N . 17551 1 436 . 1 1 38 38 THR H H 1 9.393 0.040 . 1 . . . A 38 THR H . 17551 1 437 . 1 1 38 38 THR HA H 1 5.405 0.040 . 1 . . . A 38 THR HA . 17551 1 438 . 1 1 38 38 THR HB H 1 3.894 0.040 . 1 . . . A 38 THR HB . 17551 1 439 . 1 1 38 38 THR HG21 H 1 0.838 0.040 . 1 . . . A 38 THR HG21 . 17551 1 440 . 1 1 38 38 THR HG22 H 1 0.838 0.040 . 1 . . . A 38 THR HG22 . 17551 1 441 . 1 1 38 38 THR HG23 H 1 0.838 0.040 . 1 . . . A 38 THR HG23 . 17551 1 442 . 1 1 38 38 THR C C 13 174.035 0.450 . 1 . . . A 38 THR C . 17551 1 443 . 1 1 38 38 THR CA C 13 61.303 0.450 . 1 . . . A 38 THR CA . 17551 1 444 . 1 1 38 38 THR CB C 13 70.474 0.450 . 1 . . . A 38 THR CB . 17551 1 445 . 1 1 38 38 THR CG2 C 13 21.045 0.450 . 1 . . . A 38 THR CG2 . 17551 1 446 . 1 1 38 38 THR N N 15 127.066 0.450 . 1 . . . A 38 THR N . 17551 1 447 . 1 1 39 39 GLU H H 1 9.728 0.040 . 1 . . . A 39 GLU H . 17551 1 448 . 1 1 39 39 GLU HA H 1 5.216 0.040 . 1 . . . A 39 GLU HA . 17551 1 449 . 1 1 39 39 GLU HB2 H 1 2.010 0.040 . 2 . . . A 39 GLU HB2 . 17551 1 450 . 1 1 39 39 GLU HB3 H 1 1.886 0.040 . 2 . . . A 39 GLU HB3 . 17551 1 451 . 1 1 39 39 GLU HG2 H 1 2.120 0.040 . 2 . . . A 39 GLU HG2 . 17551 1 452 . 1 1 39 39 GLU HG3 H 1 2.150 0.040 . 2 . . . A 39 GLU HG3 . 17551 1 453 . 1 1 39 39 GLU C C 13 174.379 0.450 . 1 . . . A 39 GLU C . 17551 1 454 . 1 1 39 39 GLU CA C 13 54.232 0.450 . 1 . . . A 39 GLU CA . 17551 1 455 . 1 1 39 39 GLU CB C 13 32.531 0.450 . 1 . . . A 39 GLU CB . 17551 1 456 . 1 1 39 39 GLU CG C 13 36.622 0.450 . 1 . . . A 39 GLU CG . 17551 1 457 . 1 1 39 39 GLU N N 15 126.804 0.450 . 1 . . . A 39 GLU N . 17551 1 458 . 1 1 40 40 VAL H H 1 9.326 0.040 . 1 . . . A 40 VAL H . 17551 1 459 . 1 1 40 40 VAL HA H 1 4.859 0.040 . 1 . . . A 40 VAL HA . 17551 1 460 . 1 1 40 40 VAL HB H 1 2.182 0.040 . 1 . . . A 40 VAL HB . 17551 1 461 . 1 1 40 40 VAL HG11 H 1 0.883 0.040 . 2 . . . A 40 VAL HG11 . 17551 1 462 . 1 1 40 40 VAL HG12 H 1 0.883 0.040 . 2 . . . A 40 VAL HG12 . 17551 1 463 . 1 1 40 40 VAL HG13 H 1 0.883 0.040 . 2 . . . A 40 VAL HG13 . 17551 1 464 . 1 1 40 40 VAL HG21 H 1 -0.327 0.040 . 2 . . . A 40 VAL HG21 . 17551 1 465 . 1 1 40 40 VAL HG22 H 1 -0.327 0.040 . 2 . . . A 40 VAL HG22 . 17551 1 466 . 1 1 40 40 VAL HG23 H 1 -0.327 0.040 . 2 . . . A 40 VAL HG23 . 17551 1 467 . 1 1 40 40 VAL C C 13 176.139 0.450 . 1 . . . A 40 VAL C . 17551 1 468 . 1 1 40 40 VAL CA C 13 60.091 0.450 . 1 . . . A 40 VAL CA . 17551 1 469 . 1 1 40 40 VAL CB C 13 33.952 0.450 . 1 . . . A 40 VAL CB . 17551 1 470 . 1 1 40 40 VAL CG1 C 13 22.537 0.450 . 2 . . . A 40 VAL CG1 . 17551 1 471 . 1 1 40 40 VAL CG2 C 13 18.885 0.450 . 2 . . . A 40 VAL CG2 . 17551 1 472 . 1 1 40 40 VAL N N 15 125.405 0.450 . 1 . . . A 40 VAL N . 17551 1 473 . 1 1 41 41 VAL H H 1 8.811 0.040 . 1 . . . A 41 VAL H . 17551 1 474 . 1 1 41 41 VAL HA H 1 4.144 0.040 . 1 . . . A 41 VAL HA . 17551 1 475 . 1 1 41 41 VAL HB H 1 1.948 0.040 . 1 . . . A 41 VAL HB . 17551 1 476 . 1 1 41 41 VAL HG11 H 1 0.835 0.040 . 2 . . . A 41 VAL HG11 . 17551 1 477 . 1 1 41 41 VAL HG12 H 1 0.835 0.040 . 2 . . . A 41 VAL HG12 . 17551 1 478 . 1 1 41 41 VAL HG13 H 1 0.835 0.040 . 2 . . . A 41 VAL HG13 . 17551 1 479 . 1 1 41 41 VAL HG21 H 1 0.880 0.040 . 2 . . . A 41 VAL HG21 . 17551 1 480 . 1 1 41 41 VAL HG22 H 1 0.880 0.040 . 2 . . . A 41 VAL HG22 . 17551 1 481 . 1 1 41 41 VAL HG23 H 1 0.880 0.040 . 2 . . . A 41 VAL HG23 . 17551 1 482 . 1 1 41 41 VAL C C 13 173.604 0.450 . 1 . . . A 41 VAL C . 17551 1 483 . 1 1 41 41 VAL CA C 13 62.522 0.450 . 1 . . . A 41 VAL CA . 17551 1 484 . 1 1 41 41 VAL CB C 13 33.757 0.450 . 1 . . . A 41 VAL CB . 17551 1 485 . 1 1 41 41 VAL CG1 C 13 20.623 0.450 . 1 . . . A 41 VAL CG1 . 17551 1 486 . 1 1 41 41 VAL CG2 C 13 20.623 0.450 . 1 . . . A 41 VAL CG2 . 17551 1 487 . 1 1 41 41 VAL N N 15 127.197 0.450 . 1 . . . A 41 VAL N . 17551 1 488 . 1 1 42 42 GLN H H 1 8.345 0.040 . 1 . . . A 42 GLN H . 17551 1 489 . 1 1 42 42 GLN HA H 1 4.430 0.040 . 1 . . . A 42 GLN HA . 17551 1 490 . 1 1 42 42 GLN HB2 H 1 1.895 0.040 . 2 . . . A 42 GLN HB2 . 17551 1 491 . 1 1 42 42 GLN HB3 H 1 1.825 0.040 . 2 . . . A 42 GLN HB3 . 17551 1 492 . 1 1 42 42 GLN C C 13 174.239 0.450 . 1 . . . A 42 GLN C . 17551 1 493 . 1 1 42 42 GLN CA C 13 52.960 0.450 . 1 . . . A 42 GLN CA . 17551 1 494 . 1 1 42 42 GLN CB C 13 29.877 0.450 . 1 . . . A 42 GLN CB . 17551 1 495 . 1 1 42 42 GLN N N 15 130.317 0.450 . 1 . . . A 42 GLN N . 17551 1 496 . 1 1 43 43 ASN H H 1 8.772 0.040 . 1 . . . A 43 ASN H . 17551 1 497 . 1 1 43 43 ASN HA H 1 4.826 0.040 . 1 . . . A 43 ASN HA . 17551 1 498 . 1 1 43 43 ASN HB2 H 1 2.781 0.040 . 2 . . . A 43 ASN HB2 . 17551 1 499 . 1 1 43 43 ASN HB3 H 1 2.506 0.040 . 2 . . . A 43 ASN HB3 . 17551 1 500 . 1 1 43 43 ASN HD21 H 1 6.760 0.040 . 1 . . . A 43 ASN HD21 . 17551 1 501 . 1 1 43 43 ASN HD22 H 1 7.757 0.040 . 1 . . . A 43 ASN HD22 . 17551 1 502 . 1 1 43 43 ASN C C 13 175.350 0.450 . 1 . . . A 43 ASN C . 17551 1 503 . 1 1 43 43 ASN CA C 13 51.303 0.450 . 1 . . . A 43 ASN CA . 17551 1 504 . 1 1 43 43 ASN CB C 13 39.051 0.450 . 1 . . . A 43 ASN CB . 17551 1 505 . 1 1 43 43 ASN N N 15 125.513 0.450 . 1 . . . A 43 ASN N . 17551 1 506 . 1 1 43 43 ASN ND2 N 15 113.105 0.450 . 1 . . . A 43 ASN ND2 . 17551 1 507 . 1 1 44 44 GLY H H 1 9.187 0.040 . 1 . . . A 44 GLY H . 17551 1 508 . 1 1 44 44 GLY HA2 H 1 3.972 0.040 . 2 . . . A 44 GLY HA2 . 17551 1 509 . 1 1 44 44 GLY HA3 H 1 3.611 0.040 . 2 . . . A 44 GLY HA3 . 17551 1 510 . 1 1 44 44 GLY C C 13 173.199 0.450 . 1 . . . A 44 GLY C . 17551 1 511 . 1 1 44 44 GLY CA C 13 46.964 0.450 . 1 . . . A 44 GLY CA . 17551 1 512 . 1 1 44 44 GLY N N 15 115.694 0.450 . 1 . . . A 44 GLY N . 17551 1 513 . 1 1 45 45 ASN H H 1 8.854 0.040 . 1 . . . A 45 ASN H . 17551 1 514 . 1 1 45 45 ASN HA H 1 4.991 0.040 . 1 . . . A 45 ASN HA . 17551 1 515 . 1 1 45 45 ASN HB2 H 1 3.195 0.040 . 2 . . . A 45 ASN HB2 . 17551 1 516 . 1 1 45 45 ASN HB3 H 1 2.844 0.040 . 2 . . . A 45 ASN HB3 . 17551 1 517 . 1 1 45 45 ASN HD21 H 1 6.954 0.040 . 1 . . . A 45 ASN HD21 . 17551 1 518 . 1 1 45 45 ASN HD22 H 1 7.606 0.040 . 1 . . . A 45 ASN HD22 . 17551 1 519 . 1 1 45 45 ASN C C 13 173.822 0.450 . 1 . . . A 45 ASN C . 17551 1 520 . 1 1 45 45 ASN CA C 13 52.215 0.450 . 1 . . . A 45 ASN CA . 17551 1 521 . 1 1 45 45 ASN CB C 13 38.700 0.450 . 1 . . . A 45 ASN CB . 17551 1 522 . 1 1 45 45 ASN N N 15 125.520 0.450 . 1 . . . A 45 ASN N . 17551 1 523 . 1 1 45 45 ASN ND2 N 15 111.607 0.450 . 1 . . . A 45 ASN ND2 . 17551 1 524 . 1 1 46 46 ASP H H 1 7.921 0.040 . 1 . . . A 46 ASP H . 17551 1 525 . 1 1 46 46 ASP HA H 1 5.185 0.040 . 1 . . . A 46 ASP HA . 17551 1 526 . 1 1 46 46 ASP HB2 H 1 2.879 0.040 . 2 . . . A 46 ASP HB2 . 17551 1 527 . 1 1 46 46 ASP HB3 H 1 2.694 0.040 . 2 . . . A 46 ASP HB3 . 17551 1 528 . 1 1 46 46 ASP C C 13 174.705 0.450 . 1 . . . A 46 ASP C . 17551 1 529 . 1 1 46 46 ASP CA C 13 53.658 0.450 . 1 . . . A 46 ASP CA . 17551 1 530 . 1 1 46 46 ASP CB C 13 41.025 0.450 . 1 . . . A 46 ASP CB . 17551 1 531 . 1 1 46 46 ASP N N 15 120.842 0.450 . 1 . . . A 46 ASP N . 17551 1 532 . 1 1 47 47 PHE H H 1 9.263 0.040 . 1 . . . A 47 PHE H . 17551 1 533 . 1 1 47 47 PHE HA H 1 5.161 0.040 . 1 . . . A 47 PHE HA . 17551 1 534 . 1 1 47 47 PHE HB2 H 1 2.042 0.040 . 2 . . . A 47 PHE HB2 . 17551 1 535 . 1 1 47 47 PHE HB3 H 1 1.359 0.040 . 2 . . . A 47 PHE HB3 . 17551 1 536 . 1 1 47 47 PHE HD1 H 1 6.935 0.040 . 3 . . . A 47 PHE HD1 . 17551 1 537 . 1 1 47 47 PHE HD2 H 1 6.935 0.040 . 3 . . . A 47 PHE HD2 . 17551 1 538 . 1 1 47 47 PHE C C 13 177.125 0.450 . 1 . . . A 47 PHE C . 17551 1 539 . 1 1 47 47 PHE CA C 13 56.591 0.450 . 1 . . . A 47 PHE CA . 17551 1 540 . 1 1 47 47 PHE CB C 13 44.035 0.450 . 1 . . . A 47 PHE CB . 17551 1 541 . 1 1 47 47 PHE N N 15 121.470 0.450 . 1 . . . A 47 PHE N . 17551 1 542 . 1 1 48 48 THR H H 1 8.831 0.040 . 1 . . . A 48 THR H . 17551 1 543 . 1 1 48 48 THR HA H 1 4.861 0.040 . 1 . . . A 48 THR HA . 17551 1 544 . 1 1 48 48 THR HB H 1 3.898 0.040 . 1 . . . A 48 THR HB . 17551 1 545 . 1 1 48 48 THR HG21 H 1 1.170 0.040 . 1 . . . A 48 THR HG21 . 17551 1 546 . 1 1 48 48 THR HG22 H 1 1.170 0.040 . 1 . . . A 48 THR HG22 . 17551 1 547 . 1 1 48 48 THR HG23 H 1 1.170 0.040 . 1 . . . A 48 THR HG23 . 17551 1 548 . 1 1 48 48 THR C C 13 172.499 0.450 . 1 . . . A 48 THR C . 17551 1 549 . 1 1 48 48 THR CA C 13 62.943 0.450 . 1 . . . A 48 THR CA . 17551 1 550 . 1 1 48 48 THR CB C 13 70.360 0.450 . 1 . . . A 48 THR CB . 17551 1 551 . 1 1 48 48 THR CG2 C 13 21.073 0.450 . 1 . . . A 48 THR CG2 . 17551 1 552 . 1 1 48 48 THR N N 15 116.950 0.450 . 1 . . . A 48 THR N . 17551 1 553 . 1 1 49 49 TRP H H 1 9.914 0.040 . 1 . . . A 49 TRP H . 17551 1 554 . 1 1 49 49 TRP HA H 1 4.955 0.040 . 1 . . . A 49 TRP HA . 17551 1 555 . 1 1 49 49 TRP HB2 H 1 3.830 0.040 . 2 . . . A 49 TRP HB2 . 17551 1 556 . 1 1 49 49 TRP HB3 H 1 3.035 0.040 . 2 . . . A 49 TRP HB3 . 17551 1 557 . 1 1 49 49 TRP HD1 H 1 6.963 0.040 . 1 . . . A 49 TRP HD1 . 17551 1 558 . 1 1 49 49 TRP HE1 H 1 11.091 0.040 . 1 . . . A 49 TRP HE1 . 17551 1 559 . 1 1 49 49 TRP HE3 H 1 7.395 0.040 . 1 . . . A 49 TRP HE3 . 17551 1 560 . 1 1 49 49 TRP HZ2 H 1 7.661 0.040 . 1 . . . A 49 TRP HZ2 . 17551 1 561 . 1 1 49 49 TRP HZ3 H 1 6.530 0.040 . 1 . . . A 49 TRP HZ3 . 17551 1 562 . 1 1 49 49 TRP HH2 H 1 6.850 0.040 . 1 . . . A 49 TRP HH2 . 17551 1 563 . 1 1 49 49 TRP C C 13 175.842 0.450 . 1 . . . A 49 TRP C . 17551 1 564 . 1 1 49 49 TRP CA C 13 57.286 0.450 . 1 . . . A 49 TRP CA . 17551 1 565 . 1 1 49 49 TRP CB C 13 31.894 0.450 . 1 . . . A 49 TRP CB . 17551 1 566 . 1 1 49 49 TRP N N 15 132.266 0.450 . 1 . . . A 49 TRP N . 17551 1 567 . 1 1 49 49 TRP NE1 N 15 134.671 0.450 . 1 . . . A 49 TRP NE1 . 17551 1 568 . 1 1 50 50 THR H H 1 9.524 0.040 . 1 . . . A 50 THR H . 17551 1 569 . 1 1 50 50 THR HA H 1 5.928 0.040 . 1 . . . A 50 THR HA . 17551 1 570 . 1 1 50 50 THR HB H 1 4.034 0.040 . 1 . . . A 50 THR HB . 17551 1 571 . 1 1 50 50 THR HG21 H 1 0.731 0.040 . 1 . . . A 50 THR HG21 . 17551 1 572 . 1 1 50 50 THR HG22 H 1 0.731 0.040 . 1 . . . A 50 THR HG22 . 17551 1 573 . 1 1 50 50 THR HG23 H 1 0.731 0.040 . 1 . . . A 50 THR HG23 . 17551 1 574 . 1 1 50 50 THR C C 13 173.408 0.450 . 1 . . . A 50 THR C . 17551 1 575 . 1 1 50 50 THR CA C 13 60.993 0.450 . 1 . . . A 50 THR CA . 17551 1 576 . 1 1 50 50 THR CB C 13 70.957 0.450 . 1 . . . A 50 THR CB . 17551 1 577 . 1 1 50 50 THR CG2 C 13 21.084 0.450 . 1 . . . A 50 THR CG2 . 17551 1 578 . 1 1 50 50 THR N N 15 131.707 0.450 . 1 . . . A 50 THR N . 17551 1 579 . 1 1 51 51 GLN H H 1 9.456 0.040 . 1 . . . A 51 GLN H . 17551 1 580 . 1 1 51 51 GLN HA H 1 5.056 0.040 . 1 . . . A 51 GLN HA . 17551 1 581 . 1 1 51 51 GLN HB2 H 1 2.211 0.040 . 2 . . . A 51 GLN HB2 . 17551 1 582 . 1 1 51 51 GLN HB3 H 1 2.573 0.040 . 2 . . . A 51 GLN HB3 . 17551 1 583 . 1 1 51 51 GLN HG2 H 1 3.148 0.040 . 2 . . . A 51 GLN HG2 . 17551 1 584 . 1 1 51 51 GLN HG3 H 1 2.277 0.040 . 2 . . . A 51 GLN HG3 . 17551 1 585 . 1 1 51 51 GLN C C 13 175.328 0.450 . 1 . . . A 51 GLN C . 17551 1 586 . 1 1 51 51 GLN CA C 13 56.309 0.450 . 1 . . . A 51 GLN CA . 17551 1 587 . 1 1 51 51 GLN CB C 13 29.046 0.450 . 1 . . . A 51 GLN CB . 17551 1 588 . 1 1 51 51 GLN CG C 13 32.892 0.450 . 1 . . . A 51 GLN CG . 17551 1 589 . 1 1 51 51 GLN N N 15 124.680 0.450 . 1 . . . A 51 GLN N . 17551 1 590 . 1 1 52 52 HIS H H 1 9.534 0.040 . 1 . . . A 52 HIS H . 17551 1 591 . 1 1 52 52 HIS HA H 1 5.051 0.040 . 1 . . . A 52 HIS HA . 17551 1 592 . 1 1 52 52 HIS HB2 H 1 3.278 0.040 . 2 . . . A 52 HIS HB2 . 17551 1 593 . 1 1 52 52 HIS HB3 H 1 3.181 0.040 . 2 . . . A 52 HIS HB3 . 17551 1 594 . 1 1 52 52 HIS HD2 H 1 6.775 0.040 . 1 . . . A 52 HIS HD2 . 17551 1 595 . 1 1 52 52 HIS HE1 H 1 8.285 0.040 . 1 . . . A 52 HIS HE1 . 17551 1 596 . 1 1 52 52 HIS C C 13 174.819 0.450 . 1 . . . A 52 HIS C . 17551 1 597 . 1 1 52 52 HIS CA C 13 54.039 0.450 . 1 . . . A 52 HIS CA . 17551 1 598 . 1 1 52 52 HIS CB C 13 29.432 0.450 . 1 . . . A 52 HIS CB . 17551 1 599 . 1 1 52 52 HIS N N 15 122.268 0.450 . 1 . . . A 52 HIS N . 17551 1 600 . 1 1 53 53 PHE H H 1 8.641 0.040 . 1 . . . A 53 PHE H . 17551 1 601 . 1 1 53 53 PHE HA H 1 4.584 0.040 . 1 . . . A 53 PHE HA . 17551 1 602 . 1 1 53 53 PHE HB2 H 1 3.309 0.040 . 2 . . . A 53 PHE HB2 . 17551 1 603 . 1 1 53 53 PHE HB3 H 1 3.074 0.040 . 2 . . . A 53 PHE HB3 . 17551 1 604 . 1 1 53 53 PHE HD1 H 1 7.088 0.040 . 3 . . . A 53 PHE HD1 . 17551 1 605 . 1 1 53 53 PHE HD2 H 1 7.088 0.040 . 3 . . . A 53 PHE HD2 . 17551 1 606 . 1 1 53 53 PHE HE1 H 1 7.459 0.040 . 3 . . . A 53 PHE HE1 . 17551 1 607 . 1 1 53 53 PHE HE2 H 1 7.459 0.040 . 3 . . . A 53 PHE HE2 . 17551 1 608 . 1 1 53 53 PHE HZ H 1 7.270 0.040 . 1 . . . A 53 PHE HZ . 17551 1 609 . 1 1 53 53 PHE CA C 13 56.312 0.450 . 1 . . . A 53 PHE CA . 17551 1 610 . 1 1 53 53 PHE CB C 13 40.660 0.450 . 1 . . . A 53 PHE CB . 17551 1 611 . 1 1 53 53 PHE N N 15 129.837 0.450 . 1 . . . A 53 PHE N . 17551 1 612 . 1 1 54 54 PRO HA H 1 4.291 0.040 . 1 . . . A 54 PRO HA . 17551 1 613 . 1 1 54 54 PRO HB2 H 1 2.071 0.040 . 2 . . . A 54 PRO HB2 . 17551 1 614 . 1 1 54 54 PRO HB3 H 1 1.866 0.040 . 2 . . . A 54 PRO HB3 . 17551 1 615 . 1 1 54 54 PRO HG2 H 1 1.607 0.040 . 1 . . . A 54 PRO HG2 . 17551 1 616 . 1 1 54 54 PRO HG3 H 1 1.607 0.040 . 1 . . . A 54 PRO HG3 . 17551 1 617 . 1 1 54 54 PRO HD2 H 1 3.070 0.040 . 2 . . . A 54 PRO HD2 . 17551 1 618 . 1 1 54 54 PRO HD3 H 1 2.329 0.040 . 2 . . . A 54 PRO HD3 . 17551 1 619 . 1 1 54 54 PRO C C 13 177.389 0.450 . 1 . . . A 54 PRO C . 17551 1 620 . 1 1 54 54 PRO CA C 13 63.569 0.450 . 1 . . . A 54 PRO CA . 17551 1 621 . 1 1 54 54 PRO CB C 13 30.471 0.450 . 1 . . . A 54 PRO CB . 17551 1 622 . 1 1 54 54 PRO CG C 13 26.584 0.450 . 1 . . . A 54 PRO CG . 17551 1 623 . 1 1 54 54 PRO CD C 13 49.472 0.450 . 1 . . . A 54 PRO CD . 17551 1 624 . 1 1 55 55 GLY H H 1 8.926 0.040 . 1 . . . A 55 GLY H . 17551 1 625 . 1 1 55 55 GLY HA2 H 1 4.222 0.040 . 2 . . . A 55 GLY HA2 . 17551 1 626 . 1 1 55 55 GLY HA3 H 1 3.847 0.040 . 2 . . . A 55 GLY HA3 . 17551 1 627 . 1 1 55 55 GLY C C 13 175.164 0.450 . 1 . . . A 55 GLY C . 17551 1 628 . 1 1 55 55 GLY CA C 13 45.258 0.450 . 1 . . . A 55 GLY CA . 17551 1 629 . 1 1 55 55 GLY N N 15 113.867 0.450 . 1 . . . A 55 GLY N . 17551 1 630 . 1 1 56 56 GLY H H 1 8.426 0.040 . 1 . . . A 56 GLY H . 17551 1 631 . 1 1 56 56 GLY HA2 H 1 4.204 0.040 . 2 . . . A 56 GLY HA2 . 17551 1 632 . 1 1 56 56 GLY HA3 H 1 4.532 0.040 . 2 . . . A 56 GLY HA3 . 17551 1 633 . 1 1 56 56 GLY C C 13 174.054 0.450 . 1 . . . A 56 GLY C . 17551 1 634 . 1 1 56 56 GLY CA C 13 44.534 0.450 . 1 . . . A 56 GLY CA . 17551 1 635 . 1 1 56 56 GLY N N 15 108.877 0.450 . 1 . . . A 56 GLY N . 17551 1 636 . 1 1 57 57 ARG H H 1 8.474 0.040 . 1 . . . A 57 ARG H . 17551 1 637 . 1 1 57 57 ARG HA H 1 4.483 0.040 . 1 . . . A 57 ARG HA . 17551 1 638 . 1 1 57 57 ARG HB2 H 1 1.901 0.040 . 2 . . . A 57 ARG HB2 . 17551 1 639 . 1 1 57 57 ARG HB3 H 1 1.873 0.040 . 2 . . . A 57 ARG HB3 . 17551 1 640 . 1 1 57 57 ARG HG2 H 1 1.625 0.040 . 2 . . . A 57 ARG HG2 . 17551 1 641 . 1 1 57 57 ARG HG3 H 1 1.642 0.040 . 2 . . . A 57 ARG HG3 . 17551 1 642 . 1 1 57 57 ARG HD2 H 1 3.102 0.040 . 2 . . . A 57 ARG HD2 . 17551 1 643 . 1 1 57 57 ARG HD3 H 1 3.136 0.040 . 2 . . . A 57 ARG HD3 . 17551 1 644 . 1 1 57 57 ARG C C 13 176.728 0.450 . 1 . . . A 57 ARG C . 17551 1 645 . 1 1 57 57 ARG CA C 13 56.217 0.450 . 1 . . . A 57 ARG CA . 17551 1 646 . 1 1 57 57 ARG CB C 13 31.388 0.450 . 1 . . . A 57 ARG CB . 17551 1 647 . 1 1 57 57 ARG CG C 13 26.989 0.450 . 1 . . . A 57 ARG CG . 17551 1 648 . 1 1 57 57 ARG CD C 13 43.087 0.450 . 1 . . . A 57 ARG CD . 17551 1 649 . 1 1 57 57 ARG N N 15 123.871 0.450 . 1 . . . A 57 ARG N . 17551 1 650 . 1 1 58 58 THR H H 1 8.818 0.040 . 1 . . . A 58 THR H . 17551 1 651 . 1 1 58 58 THR HA H 1 5.299 0.040 . 1 . . . A 58 THR HA . 17551 1 652 . 1 1 58 58 THR HB H 1 3.991 0.040 . 1 . . . A 58 THR HB . 17551 1 653 . 1 1 58 58 THR HG21 H 1 1.021 0.040 . 1 . . . A 58 THR HG21 . 17551 1 654 . 1 1 58 58 THR HG22 H 1 1.021 0.040 . 1 . . . A 58 THR HG22 . 17551 1 655 . 1 1 58 58 THR HG23 H 1 1.021 0.040 . 1 . . . A 58 THR HG23 . 17551 1 656 . 1 1 58 58 THR C C 13 174.092 0.450 . 1 . . . A 58 THR C . 17551 1 657 . 1 1 58 58 THR CA C 13 62.125 0.450 . 1 . . . A 58 THR CA . 17551 1 658 . 1 1 58 58 THR CB C 13 70.339 0.450 . 1 . . . A 58 THR CB . 17551 1 659 . 1 1 58 58 THR CG2 C 13 21.654 0.450 . 1 . . . A 58 THR CG2 . 17551 1 660 . 1 1 58 58 THR N N 15 122.156 0.450 . 1 . . . A 58 THR N . 17551 1 661 . 1 1 59 59 THR H H 1 9.281 0.040 . 1 . . . A 59 THR H . 17551 1 662 . 1 1 59 59 THR HA H 1 4.505 0.040 . 1 . . . A 59 THR HA . 17551 1 663 . 1 1 59 59 THR HB H 1 4.311 0.040 . 1 . . . A 59 THR HB . 17551 1 664 . 1 1 59 59 THR HG21 H 1 1.131 0.040 . 1 . . . A 59 THR HG21 . 17551 1 665 . 1 1 59 59 THR HG22 H 1 1.131 0.040 . 1 . . . A 59 THR HG22 . 17551 1 666 . 1 1 59 59 THR HG23 H 1 1.131 0.040 . 1 . . . A 59 THR HG23 . 17551 1 667 . 1 1 59 59 THR C C 13 172.626 0.450 . 1 . . . A 59 THR C . 17551 1 668 . 1 1 59 59 THR CA C 13 62.163 0.450 . 1 . . . A 59 THR CA . 17551 1 669 . 1 1 59 59 THR CB C 13 70.565 0.450 . 1 . . . A 59 THR CB . 17551 1 670 . 1 1 59 59 THR CG2 C 13 20.780 0.450 . 1 . . . A 59 THR CG2 . 17551 1 671 . 1 1 59 59 THR N N 15 127.287 0.450 . 1 . . . A 59 THR N . 17551 1 672 . 1 1 60 60 THR H H 1 8.952 0.040 . 1 . . . A 60 THR H . 17551 1 673 . 1 1 60 60 THR HA H 1 5.105 0.040 . 1 . . . A 60 THR HA . 17551 1 674 . 1 1 60 60 THR HB H 1 3.794 0.040 . 1 . . . A 60 THR HB . 17551 1 675 . 1 1 60 60 THR HG21 H 1 1.123 0.040 . 1 . . . A 60 THR HG21 . 17551 1 676 . 1 1 60 60 THR HG22 H 1 1.123 0.040 . 1 . . . A 60 THR HG22 . 17551 1 677 . 1 1 60 60 THR HG23 H 1 1.123 0.040 . 1 . . . A 60 THR HG23 . 17551 1 678 . 1 1 60 60 THR C C 13 172.453 0.450 . 1 . . . A 60 THR C . 17551 1 679 . 1 1 60 60 THR CA C 13 61.277 0.450 . 1 . . . A 60 THR CA . 17551 1 680 . 1 1 60 60 THR CB C 13 70.432 0.450 . 1 . . . A 60 THR CB . 17551 1 681 . 1 1 60 60 THR CG2 C 13 20.789 0.450 . 1 . . . A 60 THR CG2 . 17551 1 682 . 1 1 60 60 THR N N 15 123.658 0.450 . 1 . . . A 60 THR N . 17551 1 683 . 1 1 61 61 ASN H H 1 8.848 0.040 . 1 . . . A 61 ASN H . 17551 1 684 . 1 1 61 61 ASN HA H 1 5.384 0.040 . 1 . . . A 61 ASN HA . 17551 1 685 . 1 1 61 61 ASN HB2 H 1 2.765 0.040 . 2 . . . A 61 ASN HB2 . 17551 1 686 . 1 1 61 61 ASN HB3 H 1 2.516 0.040 . 2 . . . A 61 ASN HB3 . 17551 1 687 . 1 1 61 61 ASN C C 13 173.609 0.450 . 1 . . . A 61 ASN C . 17551 1 688 . 1 1 61 61 ASN CA C 13 52.190 0.450 . 1 . . . A 61 ASN CA . 17551 1 689 . 1 1 61 61 ASN CB C 13 43.987 0.450 . 1 . . . A 61 ASN CB . 17551 1 690 . 1 1 61 61 ASN N N 15 124.292 0.450 . 1 . . . A 61 ASN N . 17551 1 691 . 1 1 62 62 SER H H 1 8.986 0.040 . 1 . . . A 62 SER H . 17551 1 692 . 1 1 62 62 SER HA H 1 5.659 0.040 . 1 . . . A 62 SER HA . 17551 1 693 . 1 1 62 62 SER HB2 H 1 3.987 0.040 . 2 . . . A 62 SER HB2 . 17551 1 694 . 1 1 62 62 SER HB3 H 1 3.791 0.040 . 2 . . . A 62 SER HB3 . 17551 1 695 . 1 1 62 62 SER C C 13 172.545 0.450 . 1 . . . A 62 SER C . 17551 1 696 . 1 1 62 62 SER CA C 13 56.974 0.450 . 1 . . . A 62 SER CA . 17551 1 697 . 1 1 62 62 SER CB C 13 64.719 0.450 . 1 . . . A 62 SER CB . 17551 1 698 . 1 1 62 62 SER N N 15 118.046 0.450 . 1 . . . A 62 SER N . 17551 1 699 . 1 1 63 63 PHE H H 1 8.514 0.040 . 1 . . . A 63 PHE H . 17551 1 700 . 1 1 63 63 PHE HA H 1 5.016 0.040 . 1 . . . A 63 PHE HA . 17551 1 701 . 1 1 63 63 PHE HB2 H 1 3.255 0.040 . 2 . . . A 63 PHE HB2 . 17551 1 702 . 1 1 63 63 PHE HB3 H 1 3.231 0.040 . 2 . . . A 63 PHE HB3 . 17551 1 703 . 1 1 63 63 PHE HD1 H 1 6.648 0.040 . 3 . . . A 63 PHE HD1 . 17551 1 704 . 1 1 63 63 PHE HD2 H 1 6.648 0.040 . 3 . . . A 63 PHE HD2 . 17551 1 705 . 1 1 63 63 PHE HE1 H 1 6.228 0.040 . 3 . . . A 63 PHE HE1 . 17551 1 706 . 1 1 63 63 PHE HE2 H 1 6.228 0.040 . 3 . . . A 63 PHE HE2 . 17551 1 707 . 1 1 63 63 PHE HZ H 1 6.940 0.040 . 1 . . . A 63 PHE HZ . 17551 1 708 . 1 1 63 63 PHE C C 13 172.500 0.450 . 1 . . . A 63 PHE C . 17551 1 709 . 1 1 63 63 PHE CA C 13 55.793 0.450 . 1 . . . A 63 PHE CA . 17551 1 710 . 1 1 63 63 PHE CB C 13 39.459 0.450 . 1 . . . A 63 PHE CB . 17551 1 711 . 1 1 63 63 PHE N N 15 118.769 0.450 . 1 . . . A 63 PHE N . 17551 1 712 . 1 1 64 64 THR H H 1 9.743 0.040 . 1 . . . A 64 THR H . 17551 1 713 . 1 1 64 64 THR HA H 1 5.617 0.040 . 1 . . . A 64 THR HA . 17551 1 714 . 1 1 64 64 THR HB H 1 3.883 0.040 . 1 . . . A 64 THR HB . 17551 1 715 . 1 1 64 64 THR HG21 H 1 1.455 0.040 . 1 . . . A 64 THR HG21 . 17551 1 716 . 1 1 64 64 THR HG22 H 1 1.455 0.040 . 1 . . . A 64 THR HG22 . 17551 1 717 . 1 1 64 64 THR HG23 H 1 1.455 0.040 . 1 . . . A 64 THR HG23 . 17551 1 718 . 1 1 64 64 THR C C 13 175.240 0.450 . 1 . . . A 64 THR C . 17551 1 719 . 1 1 64 64 THR CA C 13 60.409 0.450 . 1 . . . A 64 THR CA . 17551 1 720 . 1 1 64 64 THR CB C 13 71.213 0.450 . 1 . . . A 64 THR CB . 17551 1 721 . 1 1 64 64 THR CG2 C 13 20.806 0.450 . 1 . . . A 64 THR CG2 . 17551 1 722 . 1 1 64 64 THR N N 15 120.318 0.450 . 1 . . . A 64 THR N . 17551 1 723 . 1 1 65 65 ILE H H 1 8.961 0.040 . 1 . . . A 65 ILE H . 17551 1 724 . 1 1 65 65 ILE HA H 1 4.089 0.040 . 1 . . . A 65 ILE HA . 17551 1 725 . 1 1 65 65 ILE HB H 1 2.153 0.040 . 1 . . . A 65 ILE HB . 17551 1 726 . 1 1 65 65 ILE HG12 H 1 2.298 0.040 . 2 . . . A 65 ILE HG12 . 17551 1 727 . 1 1 65 65 ILE HG13 H 1 1.694 0.040 . 2 . . . A 65 ILE HG13 . 17551 1 728 . 1 1 65 65 ILE HG21 H 1 1.088 0.040 . 1 . . . A 65 ILE HG21 . 17551 1 729 . 1 1 65 65 ILE HG22 H 1 1.088 0.040 . 1 . . . A 65 ILE HG22 . 17551 1 730 . 1 1 65 65 ILE HG23 H 1 1.088 0.040 . 1 . . . A 65 ILE HG23 . 17551 1 731 . 1 1 65 65 ILE HD11 H 1 0.656 0.040 . 1 . . . A 65 ILE HD11 . 17551 1 732 . 1 1 65 65 ILE HD12 H 1 0.656 0.040 . 1 . . . A 65 ILE HD12 . 17551 1 733 . 1 1 65 65 ILE HD13 H 1 0.656 0.040 . 1 . . . A 65 ILE HD13 . 17551 1 734 . 1 1 65 65 ILE C C 13 176.477 0.450 . 1 . . . A 65 ILE C . 17551 1 735 . 1 1 65 65 ILE CA C 13 59.299 0.450 . 1 . . . A 65 ILE CA . 17551 1 736 . 1 1 65 65 ILE CB C 13 35.445 0.450 . 1 . . . A 65 ILE CB . 17551 1 737 . 1 1 65 65 ILE CG1 C 13 26.333 0.450 . 1 . . . A 65 ILE CG1 . 17551 1 738 . 1 1 65 65 ILE CG2 C 13 17.861 0.450 . 1 . . . A 65 ILE CG2 . 17551 1 739 . 1 1 65 65 ILE CD1 C 13 8.472 0.450 . 1 . . . A 65 ILE CD1 . 17551 1 740 . 1 1 65 65 ILE N N 15 127.640 0.450 . 1 . . . A 65 ILE N . 17551 1 741 . 1 1 66 66 ASP H H 1 9.264 0.040 . 1 . . . A 66 ASP H . 17551 1 742 . 1 1 66 66 ASP HA H 1 4.080 0.040 . 1 . . . A 66 ASP HA . 17551 1 743 . 1 1 66 66 ASP HB2 H 1 3.243 0.040 . 2 . . . A 66 ASP HB2 . 17551 1 744 . 1 1 66 66 ASP HB3 H 1 2.989 0.040 . 2 . . . A 66 ASP HB3 . 17551 1 745 . 1 1 66 66 ASP C C 13 174.730 0.450 . 1 . . . A 66 ASP C . 17551 1 746 . 1 1 66 66 ASP CA C 13 57.150 0.450 . 1 . . . A 66 ASP CA . 17551 1 747 . 1 1 66 66 ASP CB C 13 38.442 0.450 . 1 . . . A 66 ASP CB . 17551 1 748 . 1 1 66 66 ASP N N 15 117.361 0.450 . 1 . . . A 66 ASP N . 17551 1 749 . 1 1 67 67 LYS H H 1 8.185 0.040 . 1 . . . A 67 LYS H . 17551 1 750 . 1 1 67 67 LYS HA H 1 4.805 0.040 . 1 . . . A 67 LYS HA . 17551 1 751 . 1 1 67 67 LYS HB2 H 1 1.935 0.040 . 2 . . . A 67 LYS HB2 . 17551 1 752 . 1 1 67 67 LYS HB3 H 1 1.773 0.040 . 2 . . . A 67 LYS HB3 . 17551 1 753 . 1 1 67 67 LYS HG2 H 1 1.416 0.040 . 2 . . . A 67 LYS HG2 . 17551 1 754 . 1 1 67 67 LYS HG3 H 1 1.485 0.040 . 2 . . . A 67 LYS HG3 . 17551 1 755 . 1 1 67 67 LYS HD2 H 1 1.757 0.040 . 1 . . . A 67 LYS HD2 . 17551 1 756 . 1 1 67 67 LYS HD3 H 1 1.757 0.040 . 1 . . . A 67 LYS HD3 . 17551 1 757 . 1 1 67 67 LYS HE2 H 1 3.076 0.040 . 1 . . . A 67 LYS HE2 . 17551 1 758 . 1 1 67 67 LYS HE3 H 1 3.076 0.040 . 1 . . . A 67 LYS HE3 . 17551 1 759 . 1 1 67 67 LYS C C 13 175.115 0.450 . 1 . . . A 67 LYS C . 17551 1 760 . 1 1 67 67 LYS CA C 13 53.900 0.450 . 1 . . . A 67 LYS CA . 17551 1 761 . 1 1 67 67 LYS CB C 13 34.256 0.450 . 1 . . . A 67 LYS CB . 17551 1 762 . 1 1 67 67 LYS CG C 13 24.300 0.450 . 1 . . . A 67 LYS CG . 17551 1 763 . 1 1 67 67 LYS CD C 13 28.680 0.450 . 1 . . . A 67 LYS CD . 17551 1 764 . 1 1 67 67 LYS CE C 13 42.206 0.450 . 1 . . . A 67 LYS CE . 17551 1 765 . 1 1 67 67 LYS N N 15 121.171 0.450 . 1 . . . A 67 LYS N . 17551 1 766 . 1 1 68 68 GLU H H 1 8.879 0.040 . 1 . . . A 68 GLU H . 17551 1 767 . 1 1 68 68 GLU HA H 1 4.194 0.040 . 1 . . . A 68 GLU HA . 17551 1 768 . 1 1 68 68 GLU HB2 H 1 1.890 0.040 . 1 . . . A 68 GLU HB2 . 17551 1 769 . 1 1 68 68 GLU HB3 H 1 1.890 0.040 . 1 . . . A 68 GLU HB3 . 17551 1 770 . 1 1 68 68 GLU C C 13 175.449 0.450 . 1 . . . A 68 GLU C . 17551 1 771 . 1 1 68 68 GLU CA C 13 58.343 0.450 . 1 . . . A 68 GLU CA . 17551 1 772 . 1 1 68 68 GLU N N 15 130.373 0.450 . 1 . . . A 68 GLU N . 17551 1 773 . 1 1 69 69 ALA H H 1 8.864 0.040 . 1 . . . A 69 ALA H . 17551 1 774 . 1 1 69 69 ALA HA H 1 4.924 0.040 . 1 . . . A 69 ALA HA . 17551 1 775 . 1 1 69 69 ALA HB1 H 1 1.751 0.040 . 1 . . . A 69 ALA HB1 . 17551 1 776 . 1 1 69 69 ALA HB2 H 1 1.751 0.040 . 1 . . . A 69 ALA HB2 . 17551 1 777 . 1 1 69 69 ALA HB3 H 1 1.751 0.040 . 1 . . . A 69 ALA HB3 . 17551 1 778 . 1 1 69 69 ALA C C 13 175.797 0.450 . 1 . . . A 69 ALA C . 17551 1 779 . 1 1 69 69 ALA CA C 13 50.151 0.450 . 1 . . . A 69 ALA CA . 17551 1 780 . 1 1 69 69 ALA CB C 13 22.239 0.450 . 1 . . . A 69 ALA CB . 17551 1 781 . 1 1 69 69 ALA N N 15 130.113 0.450 . 1 . . . A 69 ALA N . 17551 1 782 . 1 1 70 70 ASP H H 1 8.319 0.040 . 1 . . . A 70 ASP H . 17551 1 783 . 1 1 70 70 ASP HA H 1 4.852 0.040 . 1 . . . A 70 ASP HA . 17551 1 784 . 1 1 70 70 ASP HB2 H 1 2.718 0.040 . 2 . . . A 70 ASP HB2 . 17551 1 785 . 1 1 70 70 ASP HB3 H 1 2.548 0.040 . 2 . . . A 70 ASP HB3 . 17551 1 786 . 1 1 70 70 ASP C C 13 175.541 0.450 . 1 . . . A 70 ASP C . 17551 1 787 . 1 1 70 70 ASP CA C 13 54.211 0.450 . 1 . . . A 70 ASP CA . 17551 1 788 . 1 1 70 70 ASP CB C 13 41.052 0.450 . 1 . . . A 70 ASP CB . 17551 1 789 . 1 1 70 70 ASP N N 15 120.889 0.450 . 1 . . . A 70 ASP N . 17551 1 790 . 1 1 71 71 MET H H 1 8.796 0.040 . 1 . . . A 71 MET H . 17551 1 791 . 1 1 71 71 MET HA H 1 4.743 0.040 . 1 . . . A 71 MET HA . 17551 1 792 . 1 1 71 71 MET HB2 H 1 1.194 0.040 . 2 . . . A 71 MET HB2 . 17551 1 793 . 1 1 71 71 MET HB3 H 1 0.252 0.040 . 2 . . . A 71 MET HB3 . 17551 1 794 . 1 1 71 71 MET HG2 H 1 2.337 0.040 . 2 . . . A 71 MET HG2 . 17551 1 795 . 1 1 71 71 MET HG3 H 1 2.030 0.040 . 2 . . . A 71 MET HG3 . 17551 1 796 . 1 1 71 71 MET HE1 H 1 1.626 0.040 . 1 . . . A 71 MET HE1 . 17551 1 797 . 1 1 71 71 MET HE2 H 1 1.626 0.040 . 1 . . . A 71 MET HE2 . 17551 1 798 . 1 1 71 71 MET HE3 H 1 1.626 0.040 . 1 . . . A 71 MET HE3 . 17551 1 799 . 1 1 71 71 MET C C 13 174.047 0.450 . 1 . . . A 71 MET C . 17551 1 800 . 1 1 71 71 MET CA C 13 54.265 0.450 . 1 . . . A 71 MET CA . 17551 1 801 . 1 1 71 71 MET CB C 13 39.844 0.450 . 1 . . . A 71 MET CB . 17551 1 802 . 1 1 71 71 MET CG C 13 33.379 0.450 . 1 . . . A 71 MET CG . 17551 1 803 . 1 1 71 71 MET CE C 13 18.408 0.450 . 1 . . . A 71 MET CE . 17551 1 804 . 1 1 71 71 MET N N 15 125.005 0.450 . 1 . . . A 71 MET N . 17551 1 805 . 1 1 72 72 GLU H H 1 9.225 0.040 . 1 . . . A 72 GLU H . 17551 1 806 . 1 1 72 72 GLU HA H 1 5.613 0.040 . 1 . . . A 72 GLU HA . 17551 1 807 . 1 1 72 72 GLU HB2 H 1 1.948 0.040 . 2 . . . A 72 GLU HB2 . 17551 1 808 . 1 1 72 72 GLU HB3 H 1 1.750 0.040 . 2 . . . A 72 GLU HB3 . 17551 1 809 . 1 1 72 72 GLU HG2 H 1 2.351 0.040 . 2 . . . A 72 GLU HG2 . 17551 1 810 . 1 1 72 72 GLU HG3 H 1 2.127 0.040 . 2 . . . A 72 GLU HG3 . 17551 1 811 . 1 1 72 72 GLU C C 13 176.109 0.450 . 1 . . . A 72 GLU C . 17551 1 812 . 1 1 72 72 GLU CA C 13 53.790 0.450 . 1 . . . A 72 GLU CA . 17551 1 813 . 1 1 72 72 GLU CB C 13 33.986 0.450 . 1 . . . A 72 GLU CB . 17551 1 814 . 1 1 72 72 GLU CG C 13 35.733 0.450 . 1 . . . A 72 GLU CG . 17551 1 815 . 1 1 72 72 GLU N N 15 118.909 0.450 . 1 . . . A 72 GLU N . 17551 1 816 . 1 1 73 73 THR H H 1 8.904 0.040 . 1 . . . A 73 THR H . 17551 1 817 . 1 1 73 73 THR HA H 1 4.538 0.040 . 1 . . . A 73 THR HA . 17551 1 818 . 1 1 73 73 THR HB H 1 5.018 0.040 . 1 . . . A 73 THR HB . 17551 1 819 . 1 1 73 73 THR HG21 H 1 1.151 0.040 . 1 . . . A 73 THR HG21 . 17551 1 820 . 1 1 73 73 THR HG22 H 1 1.151 0.040 . 1 . . . A 73 THR HG22 . 17551 1 821 . 1 1 73 73 THR HG23 H 1 1.151 0.040 . 1 . . . A 73 THR HG23 . 17551 1 822 . 1 1 73 73 THR C C 13 176.660 0.450 . 1 . . . A 73 THR C . 17551 1 823 . 1 1 73 73 THR CA C 13 59.666 0.450 . 1 . . . A 73 THR CA . 17551 1 824 . 1 1 73 73 THR CB C 13 69.710 0.450 . 1 . . . A 73 THR CB . 17551 1 825 . 1 1 73 73 THR CG2 C 13 22.458 0.450 . 1 . . . A 73 THR CG2 . 17551 1 826 . 1 1 73 73 THR N N 15 109.667 0.450 . 1 . . . A 73 THR N . 17551 1 827 . 1 1 74 74 MET H H 1 8.206 0.040 . 1 . . . A 74 MET H . 17551 1 828 . 1 1 74 74 MET HA H 1 4.776 0.040 . 1 . . . A 74 MET HA . 17551 1 829 . 1 1 74 74 MET HB2 H 1 2.088 0.040 . 1 . . . A 74 MET HB2 . 17551 1 830 . 1 1 74 74 MET HB3 H 1 2.088 0.040 . 1 . . . A 74 MET HB3 . 17551 1 831 . 1 1 74 74 MET HG2 H 1 2.794 0.040 . 2 . . . A 74 MET HG2 . 17551 1 832 . 1 1 74 74 MET HG3 H 1 2.578 0.040 . 2 . . . A 74 MET HG3 . 17551 1 833 . 1 1 74 74 MET HE1 H 1 2.202 0.040 . 1 . . . A 74 MET HE1 . 17551 1 834 . 1 1 74 74 MET HE2 H 1 2.202 0.040 . 1 . . . A 74 MET HE2 . 17551 1 835 . 1 1 74 74 MET HE3 H 1 2.202 0.040 . 1 . . . A 74 MET HE3 . 17551 1 836 . 1 1 74 74 MET C C 13 176.641 0.450 . 1 . . . A 74 MET C . 17551 1 837 . 1 1 74 74 MET CA C 13 58.631 0.450 . 1 . . . A 74 MET CA . 17551 1 838 . 1 1 74 74 MET CG C 13 33.303 0.450 . 1 . . . A 74 MET CG . 17551 1 839 . 1 1 74 74 MET CE C 13 17.884 0.450 . 1 . . . A 74 MET CE . 17551 1 840 . 1 1 74 74 MET N N 15 117.519 0.450 . 1 . . . A 74 MET N . 17551 1 841 . 1 1 75 75 GLY H H 1 8.067 0.040 . 1 . . . A 75 GLY H . 17551 1 842 . 1 1 75 75 GLY HA2 H 1 4.229 0.040 . 2 . . . A 75 GLY HA2 . 17551 1 843 . 1 1 75 75 GLY HA3 H 1 3.433 0.040 . 2 . . . A 75 GLY HA3 . 17551 1 844 . 1 1 75 75 GLY C C 13 173.956 0.450 . 1 . . . A 75 GLY C . 17551 1 845 . 1 1 75 75 GLY CA C 13 43.728 0.450 . 1 . . . A 75 GLY CA . 17551 1 846 . 1 1 75 75 GLY N N 15 103.810 0.450 . 1 . . . A 75 GLY N . 17551 1 847 . 1 1 76 76 GLY H H 1 7.702 0.040 . 1 . . . A 76 GLY H . 17551 1 848 . 1 1 76 76 GLY HA2 H 1 4.100 0.040 . 2 . . . A 76 GLY HA2 . 17551 1 849 . 1 1 76 76 GLY HA3 H 1 3.735 0.040 . 2 . . . A 76 GLY HA3 . 17551 1 850 . 1 1 76 76 GLY C C 13 173.267 0.450 . 1 . . . A 76 GLY C . 17551 1 851 . 1 1 76 76 GLY CA C 13 44.563 0.450 . 1 . . . A 76 GLY CA . 17551 1 852 . 1 1 76 76 GLY N N 15 108.498 0.450 . 1 . . . A 76 GLY N . 17551 1 853 . 1 1 77 77 ARG H H 1 7.328 0.040 . 1 . . . A 77 ARG H . 17551 1 854 . 1 1 77 77 ARG HA H 1 4.348 0.040 . 1 . . . A 77 ARG HA . 17551 1 855 . 1 1 77 77 ARG HB2 H 1 1.805 0.040 . 2 . . . A 77 ARG HB2 . 17551 1 856 . 1 1 77 77 ARG HB3 H 1 1.796 0.040 . 2 . . . A 77 ARG HB3 . 17551 1 857 . 1 1 77 77 ARG HG2 H 1 1.632 0.040 . 2 . . . A 77 ARG HG2 . 17551 1 858 . 1 1 77 77 ARG HG3 H 1 1.394 0.040 . 2 . . . A 77 ARG HG3 . 17551 1 859 . 1 1 77 77 ARG HD2 H 1 3.290 0.040 . 2 . . . A 77 ARG HD2 . 17551 1 860 . 1 1 77 77 ARG HD3 H 1 2.837 0.040 . 2 . . . A 77 ARG HD3 . 17551 1 861 . 1 1 77 77 ARG C C 13 176.083 0.450 . 1 . . . A 77 ARG C . 17551 1 862 . 1 1 77 77 ARG CA C 13 55.350 0.450 . 1 . . . A 77 ARG CA . 17551 1 863 . 1 1 77 77 ARG CB C 13 30.904 0.450 . 1 . . . A 77 ARG CB . 17551 1 864 . 1 1 77 77 ARG CG C 13 26.080 0.450 . 1 . . . A 77 ARG CG . 17551 1 865 . 1 1 77 77 ARG CD C 13 43.340 0.450 . 1 . . . A 77 ARG CD . 17551 1 866 . 1 1 77 77 ARG N N 15 121.161 0.450 . 1 . . . A 77 ARG N . 17551 1 867 . 1 1 78 78 LYS H H 1 8.771 0.040 . 1 . . . A 78 LYS H . 17551 1 868 . 1 1 78 78 LYS HA H 1 5.147 0.040 . 1 . . . A 78 LYS HA . 17551 1 869 . 1 1 78 78 LYS HB2 H 1 1.992 0.040 . 2 . . . A 78 LYS HB2 . 17551 1 870 . 1 1 78 78 LYS HB3 H 1 1.824 0.040 . 2 . . . A 78 LYS HB3 . 17551 1 871 . 1 1 78 78 LYS HG2 H 1 1.636 0.040 . 2 . . . A 78 LYS HG2 . 17551 1 872 . 1 1 78 78 LYS HG3 H 1 1.529 0.040 . 2 . . . A 78 LYS HG3 . 17551 1 873 . 1 1 78 78 LYS HD2 H 1 1.716 0.040 . 2 . . . A 78 LYS HD2 . 17551 1 874 . 1 1 78 78 LYS HD3 H 1 1.719 0.040 . 2 . . . A 78 LYS HD3 . 17551 1 875 . 1 1 78 78 LYS HE2 H 1 3.023 0.040 . 1 . . . A 78 LYS HE2 . 17551 1 876 . 1 1 78 78 LYS HE3 H 1 3.023 0.040 . 1 . . . A 78 LYS HE3 . 17551 1 877 . 1 1 78 78 LYS C C 13 176.961 0.450 . 1 . . . A 78 LYS C . 17551 1 878 . 1 1 78 78 LYS CA C 13 55.487 0.450 . 1 . . . A 78 LYS CA . 17551 1 879 . 1 1 78 78 LYS CB C 13 32.769 0.450 . 1 . . . A 78 LYS CB . 17551 1 880 . 1 1 78 78 LYS CG C 13 24.834 0.450 . 1 . . . A 78 LYS CG . 17551 1 881 . 1 1 78 78 LYS CD C 13 28.385 0.450 . 1 . . . A 78 LYS CD . 17551 1 882 . 1 1 78 78 LYS CE C 13 41.672 0.450 . 1 . . . A 78 LYS CE . 17551 1 883 . 1 1 78 78 LYS N N 15 126.790 0.450 . 1 . . . A 78 LYS N . 17551 1 884 . 1 1 79 79 PHE H H 1 8.794 0.040 . 1 . . . A 79 PHE H . 17551 1 885 . 1 1 79 79 PHE HA H 1 4.898 0.040 . 1 . . . A 79 PHE HA . 17551 1 886 . 1 1 79 79 PHE HB2 H 1 3.027 0.040 . 2 . . . A 79 PHE HB2 . 17551 1 887 . 1 1 79 79 PHE HB3 H 1 3.028 0.040 . 2 . . . A 79 PHE HB3 . 17551 1 888 . 1 1 79 79 PHE HD1 H 1 7.046 0.040 . 3 . . . A 79 PHE HD1 . 17551 1 889 . 1 1 79 79 PHE HD2 H 1 7.046 0.040 . 3 . . . A 79 PHE HD2 . 17551 1 890 . 1 1 79 79 PHE HE1 H 1 6.809 0.040 . 3 . . . A 79 PHE HE1 . 17551 1 891 . 1 1 79 79 PHE HE2 H 1 6.809 0.040 . 3 . . . A 79 PHE HE2 . 17551 1 892 . 1 1 79 79 PHE HZ H 1 6.870 0.040 . 1 . . . A 79 PHE HZ . 17551 1 893 . 1 1 79 79 PHE C C 13 171.587 0.450 . 1 . . . A 79 PHE C . 17551 1 894 . 1 1 79 79 PHE CA C 13 55.817 0.450 . 1 . . . A 79 PHE CA . 17551 1 895 . 1 1 79 79 PHE CB C 13 40.702 0.450 . 1 . . . A 79 PHE CB . 17551 1 896 . 1 1 79 79 PHE N N 15 119.480 0.450 . 1 . . . A 79 PHE N . 17551 1 897 . 1 1 80 80 LYS H H 1 8.414 0.040 . 1 . . . A 80 LYS H . 17551 1 898 . 1 1 80 80 LYS HA H 1 5.460 0.040 . 1 . . . A 80 LYS HA . 17551 1 899 . 1 1 80 80 LYS HB2 H 1 1.640 0.040 . 2 . . . A 80 LYS HB2 . 17551 1 900 . 1 1 80 80 LYS HB3 H 1 1.603 0.040 . 2 . . . A 80 LYS HB3 . 17551 1 901 . 1 1 80 80 LYS HG2 H 1 1.456 0.040 . 2 . . . A 80 LYS HG2 . 17551 1 902 . 1 1 80 80 LYS HG3 H 1 1.337 0.040 . 2 . . . A 80 LYS HG3 . 17551 1 903 . 1 1 80 80 LYS HD2 H 1 1.559 0.040 . 1 . . . A 80 LYS HD2 . 17551 1 904 . 1 1 80 80 LYS HD3 H 1 1.559 0.040 . 1 . . . A 80 LYS HD3 . 17551 1 905 . 1 1 80 80 LYS HE2 H 1 2.951 0.040 . 1 . . . A 80 LYS HE2 . 17551 1 906 . 1 1 80 80 LYS HE3 H 1 2.951 0.040 . 1 . . . A 80 LYS HE3 . 17551 1 907 . 1 1 80 80 LYS C C 13 176.538 0.450 . 1 . . . A 80 LYS C . 17551 1 908 . 1 1 80 80 LYS CA C 13 53.988 0.450 . 1 . . . A 80 LYS CA . 17551 1 909 . 1 1 80 80 LYS CB C 13 35.754 0.450 . 1 . . . A 80 LYS CB . 17551 1 910 . 1 1 80 80 LYS CG C 13 24.596 0.450 . 1 . . . A 80 LYS CG . 17551 1 911 . 1 1 80 80 LYS CD C 13 28.998 0.450 . 1 . . . A 80 LYS CD . 17551 1 912 . 1 1 80 80 LYS N N 15 119.760 0.450 . 1 . . . A 80 LYS N . 17551 1 913 . 1 1 81 81 ALA H H 1 8.525 0.040 . 1 . . . A 81 ALA H . 17551 1 914 . 1 1 81 81 ALA HA H 1 4.738 0.040 . 1 . . . A 81 ALA HA . 17551 1 915 . 1 1 81 81 ALA HB1 H 1 1.410 0.040 . 1 . . . A 81 ALA HB1 . 17551 1 916 . 1 1 81 81 ALA HB2 H 1 1.410 0.040 . 1 . . . A 81 ALA HB2 . 17551 1 917 . 1 1 81 81 ALA HB3 H 1 1.410 0.040 . 1 . . . A 81 ALA HB3 . 17551 1 918 . 1 1 81 81 ALA C C 13 175.290 0.450 . 1 . . . A 81 ALA C . 17551 1 919 . 1 1 81 81 ALA CA C 13 51.262 0.450 . 1 . . . A 81 ALA CA . 17551 1 920 . 1 1 81 81 ALA CB C 13 22.568 0.450 . 1 . . . A 81 ALA CB . 17551 1 921 . 1 1 81 81 ALA N N 15 121.171 0.450 . 1 . . . A 81 ALA N . 17551 1 922 . 1 1 82 82 THR H H 1 8.448 0.040 . 1 . . . A 82 THR H . 17551 1 923 . 1 1 82 82 THR HA H 1 4.292 0.040 . 1 . . . A 82 THR HA . 17551 1 924 . 1 1 82 82 THR HB H 1 3.934 0.040 . 1 . . . A 82 THR HB . 17551 1 925 . 1 1 82 82 THR HG21 H 1 0.926 0.040 . 1 . . . A 82 THR HG21 . 17551 1 926 . 1 1 82 82 THR HG22 H 1 0.926 0.040 . 1 . . . A 82 THR HG22 . 17551 1 927 . 1 1 82 82 THR HG23 H 1 0.926 0.040 . 1 . . . A 82 THR HG23 . 17551 1 928 . 1 1 82 82 THR C C 13 172.556 0.450 . 1 . . . A 82 THR C . 17551 1 929 . 1 1 82 82 THR CA C 13 61.640 0.450 . 1 . . . A 82 THR CA . 17551 1 930 . 1 1 82 82 THR CB C 13 68.485 0.450 . 1 . . . A 82 THR CB . 17551 1 931 . 1 1 82 82 THR CG2 C 13 20.225 0.450 . 1 . . . A 82 THR CG2 . 17551 1 932 . 1 1 82 82 THR N N 15 117.970 0.450 . 1 . . . A 82 THR N . 17551 1 933 . 1 1 83 83 VAL H H 1 9.722 0.040 . 1 . . . A 83 VAL H . 17551 1 934 . 1 1 83 83 VAL HA H 1 3.784 0.040 . 1 . . . A 83 VAL HA . 17551 1 935 . 1 1 83 83 VAL HB H 1 1.496 0.040 . 1 . . . A 83 VAL HB . 17551 1 936 . 1 1 83 83 VAL HG11 H 1 0.450 0.040 . 2 . . . A 83 VAL HG11 . 17551 1 937 . 1 1 83 83 VAL HG12 H 1 0.450 0.040 . 2 . . . A 83 VAL HG12 . 17551 1 938 . 1 1 83 83 VAL HG13 H 1 0.450 0.040 . 2 . . . A 83 VAL HG13 . 17551 1 939 . 1 1 83 83 VAL HG21 H 1 -0.041 0.040 . 2 . . . A 83 VAL HG21 . 17551 1 940 . 1 1 83 83 VAL HG22 H 1 -0.041 0.040 . 2 . . . A 83 VAL HG22 . 17551 1 941 . 1 1 83 83 VAL HG23 H 1 -0.041 0.040 . 2 . . . A 83 VAL HG23 . 17551 1 942 . 1 1 83 83 VAL C C 13 174.167 0.450 . 1 . . . A 83 VAL C . 17551 1 943 . 1 1 83 83 VAL CA C 13 62.059 0.450 . 1 . . . A 83 VAL CA . 17551 1 944 . 1 1 83 83 VAL CB C 13 31.076 0.450 . 1 . . . A 83 VAL CB . 17551 1 945 . 1 1 83 83 VAL CG1 C 13 23.064 0.450 . 2 . . . A 83 VAL CG1 . 17551 1 946 . 1 1 83 83 VAL CG2 C 13 21.832 0.450 . 2 . . . A 83 VAL CG2 . 17551 1 947 . 1 1 83 83 VAL N N 15 131.564 0.450 . 1 . . . A 83 VAL N . 17551 1 948 . 1 1 84 84 LYS H H 1 8.541 0.040 . 1 . . . A 84 LYS H . 17551 1 949 . 1 1 84 84 LYS HA H 1 4.851 0.040 . 1 . . . A 84 LYS HA . 17551 1 950 . 1 1 84 84 LYS HB2 H 1 1.919 0.040 . 2 . . . A 84 LYS HB2 . 17551 1 951 . 1 1 84 84 LYS HB3 H 1 1.618 0.040 . 2 . . . A 84 LYS HB3 . 17551 1 952 . 1 1 84 84 LYS HG2 H 1 1.556 0.040 . 2 . . . A 84 LYS HG2 . 17551 1 953 . 1 1 84 84 LYS HG3 H 1 1.367 0.040 . 2 . . . A 84 LYS HG3 . 17551 1 954 . 1 1 84 84 LYS HD2 H 1 1.682 0.040 . 1 . . . A 84 LYS HD2 . 17551 1 955 . 1 1 84 84 LYS HD3 H 1 1.682 0.040 . 1 . . . A 84 LYS HD3 . 17551 1 956 . 1 1 84 84 LYS HE2 H 1 2.922 0.040 . 1 . . . A 84 LYS HE2 . 17551 1 957 . 1 1 84 84 LYS HE3 H 1 2.922 0.040 . 1 . . . A 84 LYS HE3 . 17551 1 958 . 1 1 84 84 LYS C C 13 175.025 0.450 . 1 . . . A 84 LYS C . 17551 1 959 . 1 1 84 84 LYS CA C 13 54.213 0.450 . 1 . . . A 84 LYS CA . 17551 1 960 . 1 1 84 84 LYS CB C 13 35.076 0.450 . 1 . . . A 84 LYS CB . 17551 1 961 . 1 1 84 84 LYS CG C 13 24.527 0.450 . 1 . . . A 84 LYS CG . 17551 1 962 . 1 1 84 84 LYS CD C 13 28.140 0.450 . 1 . . . A 84 LYS CD . 17551 1 963 . 1 1 84 84 LYS CE C 13 41.319 0.450 . 1 . . . A 84 LYS CE . 17551 1 964 . 1 1 84 84 LYS N N 15 125.930 0.450 . 1 . . . A 84 LYS N . 17551 1 965 . 1 1 85 85 MET H H 1 8.992 0.040 . 1 . . . A 85 MET H . 17551 1 966 . 1 1 85 85 MET HA H 1 5.517 0.040 . 1 . . . A 85 MET HA . 17551 1 967 . 1 1 85 85 MET HB2 H 1 2.143 0.040 . 2 . . . A 85 MET HB2 . 17551 1 968 . 1 1 85 85 MET HB3 H 1 1.811 0.040 . 2 . . . A 85 MET HB3 . 17551 1 969 . 1 1 85 85 MET HG2 H 1 2.533 0.040 . 2 . . . A 85 MET HG2 . 17551 1 970 . 1 1 85 85 MET HG3 H 1 2.385 0.040 . 2 . . . A 85 MET HG3 . 17551 1 971 . 1 1 85 85 MET HE1 H 1 2.230 0.040 . 1 . . . A 85 MET HE1 . 17551 1 972 . 1 1 85 85 MET HE2 H 1 2.230 0.040 . 1 . . . A 85 MET HE2 . 17551 1 973 . 1 1 85 85 MET HE3 H 1 2.230 0.040 . 1 . . . A 85 MET HE3 . 17551 1 974 . 1 1 85 85 MET C C 13 175.698 0.450 . 1 . . . A 85 MET C . 17551 1 975 . 1 1 85 85 MET CA C 13 54.256 0.450 . 1 . . . A 85 MET CA . 17551 1 976 . 1 1 85 85 MET CB C 13 35.406 0.450 . 1 . . . A 85 MET CB . 17551 1 977 . 1 1 85 85 MET CG C 13 31.909 0.450 . 1 . . . A 85 MET CG . 17551 1 978 . 1 1 85 85 MET CE C 13 16.632 0.450 . 1 . . . A 85 MET CE . 17551 1 979 . 1 1 85 85 MET N N 15 119.366 0.450 . 1 . . . A 85 MET N . 17551 1 980 . 1 1 86 86 GLU H H 1 9.063 0.040 . 1 . . . A 86 GLU H . 17551 1 981 . 1 1 86 86 GLU HA H 1 4.654 0.040 . 1 . . . A 86 GLU HA . 17551 1 982 . 1 1 86 86 GLU HB2 H 1 1.949 0.040 . 2 . . . A 86 GLU HB2 . 17551 1 983 . 1 1 86 86 GLU HB3 H 1 1.866 0.040 . 2 . . . A 86 GLU HB3 . 17551 1 984 . 1 1 86 86 GLU HG2 H 1 2.132 0.040 . 2 . . . A 86 GLU HG2 . 17551 1 985 . 1 1 86 86 GLU HG3 H 1 2.152 0.040 . 2 . . . A 86 GLU HG3 . 17551 1 986 . 1 1 86 86 GLU C C 13 177.223 0.450 . 1 . . . A 86 GLU C . 17551 1 987 . 1 1 86 86 GLU CA C 13 54.213 0.450 . 1 . . . A 86 GLU CA . 17551 1 988 . 1 1 86 86 GLU CB C 13 31.578 0.450 . 1 . . . A 86 GLU CB . 17551 1 989 . 1 1 86 86 GLU CG C 13 35.451 0.450 . 1 . . . A 86 GLU CG . 17551 1 990 . 1 1 86 86 GLU N N 15 125.741 0.450 . 1 . . . A 86 GLU N . 17551 1 991 . 1 1 87 87 GLY H H 1 9.300 0.040 . 1 . . . A 87 GLY H . 17551 1 992 . 1 1 87 87 GLY HA2 H 1 3.913 0.040 . 2 . . . A 87 GLY HA2 . 17551 1 993 . 1 1 87 87 GLY HA3 H 1 3.972 0.040 . 2 . . . A 87 GLY HA3 . 17551 1 994 . 1 1 87 87 GLY C C 13 175.275 0.450 . 1 . . . A 87 GLY C . 17551 1 995 . 1 1 87 87 GLY CA C 13 46.902 0.450 . 1 . . . A 87 GLY CA . 17551 1 996 . 1 1 87 87 GLY N N 15 117.720 0.450 . 1 . . . A 87 GLY N . 17551 1 997 . 1 1 88 88 GLY H H 1 8.739 0.040 . 1 . . . A 88 GLY H . 17551 1 998 . 1 1 88 88 GLY HA2 H 1 4.127 0.040 . 2 . . . A 88 GLY HA2 . 17551 1 999 . 1 1 88 88 GLY HA3 H 1 4.035 0.040 . 2 . . . A 88 GLY HA3 . 17551 1 1000 . 1 1 88 88 GLY C C 13 172.863 0.450 . 1 . . . A 88 GLY C . 17551 1 1001 . 1 1 88 88 GLY CA C 13 44.853 0.450 . 1 . . . A 88 GLY CA . 17551 1 1002 . 1 1 88 88 GLY N N 15 109.070 0.450 . 1 . . . A 88 GLY N . 17551 1 1003 . 1 1 89 89 LYS H H 1 7.853 0.040 . 1 . . . A 89 LYS H . 17551 1 1004 . 1 1 89 89 LYS HA H 1 5.113 0.040 . 1 . . . A 89 LYS HA . 17551 1 1005 . 1 1 89 89 LYS HB2 H 1 1.849 0.040 . 2 . . . A 89 LYS HB2 . 17551 1 1006 . 1 1 89 89 LYS HB3 H 1 1.851 0.040 . 2 . . . A 89 LYS HB3 . 17551 1 1007 . 1 1 89 89 LYS HG2 H 1 1.479 0.040 . 2 . . . A 89 LYS HG2 . 17551 1 1008 . 1 1 89 89 LYS HG3 H 1 1.328 0.040 . 2 . . . A 89 LYS HG3 . 17551 1 1009 . 1 1 89 89 LYS C C 13 175.487 0.450 . 1 . . . A 89 LYS C . 17551 1 1010 . 1 1 89 89 LYS CA C 13 54.363 0.450 . 1 . . . A 89 LYS CA . 17551 1 1011 . 1 1 89 89 LYS CB C 13 33.753 0.450 . 1 . . . A 89 LYS CB . 17551 1 1012 . 1 1 89 89 LYS CG C 13 24.541 0.450 . 1 . . . A 89 LYS CG . 17551 1 1013 . 1 1 89 89 LYS N N 15 120.150 0.450 . 1 . . . A 89 LYS N . 17551 1 1014 . 1 1 90 90 ILE H H 1 9.081 0.040 . 1 . . . A 90 ILE H . 17551 1 1015 . 1 1 90 90 ILE HA H 1 4.489 0.040 . 1 . . . A 90 ILE HA . 17551 1 1016 . 1 1 90 90 ILE HB H 1 1.499 0.040 . 1 . . . A 90 ILE HB . 17551 1 1017 . 1 1 90 90 ILE HG12 H 1 1.253 0.040 . 2 . . . A 90 ILE HG12 . 17551 1 1018 . 1 1 90 90 ILE HG13 H 1 0.523 0.040 . 2 . . . A 90 ILE HG13 . 17551 1 1019 . 1 1 90 90 ILE HG21 H 1 0.421 0.040 . 1 . . . A 90 ILE HG21 . 17551 1 1020 . 1 1 90 90 ILE HG22 H 1 0.421 0.040 . 1 . . . A 90 ILE HG22 . 17551 1 1021 . 1 1 90 90 ILE HG23 H 1 0.421 0.040 . 1 . . . A 90 ILE HG23 . 17551 1 1022 . 1 1 90 90 ILE HD11 H 1 -0.212 0.040 . 1 . . . A 90 ILE HD11 . 17551 1 1023 . 1 1 90 90 ILE HD12 H 1 -0.212 0.040 . 1 . . . A 90 ILE HD12 . 17551 1 1024 . 1 1 90 90 ILE HD13 H 1 -0.212 0.040 . 1 . . . A 90 ILE HD13 . 17551 1 1025 . 1 1 90 90 ILE C C 13 175.679 0.450 . 1 . . . A 90 ILE C . 17551 1 1026 . 1 1 90 90 ILE CA C 13 60.930 0.450 . 1 . . . A 90 ILE CA . 17551 1 1027 . 1 1 90 90 ILE CB C 13 38.367 0.450 . 1 . . . A 90 ILE CB . 17551 1 1028 . 1 1 90 90 ILE CG1 C 13 27.805 0.450 . 1 . . . A 90 ILE CG1 . 17551 1 1029 . 1 1 90 90 ILE CG2 C 13 16.851 0.450 . 1 . . . A 90 ILE CG2 . 17551 1 1030 . 1 1 90 90 ILE CD1 C 13 13.198 0.450 . 1 . . . A 90 ILE CD1 . 17551 1 1031 . 1 1 90 90 ILE N N 15 124.537 0.450 . 1 . . . A 90 ILE N . 17551 1 1032 . 1 1 91 91 VAL H H 1 8.786 0.040 . 1 . . . A 91 VAL H . 17551 1 1033 . 1 1 91 91 VAL HA H 1 4.591 0.040 . 1 . . . A 91 VAL HA . 17551 1 1034 . 1 1 91 91 VAL HB H 1 1.618 0.040 . 1 . . . A 91 VAL HB . 17551 1 1035 . 1 1 91 91 VAL HG11 H 1 0.818 0.040 . 2 . . . A 91 VAL HG11 . 17551 1 1036 . 1 1 91 91 VAL HG12 H 1 0.818 0.040 . 2 . . . A 91 VAL HG12 . 17551 1 1037 . 1 1 91 91 VAL HG13 H 1 0.818 0.040 . 2 . . . A 91 VAL HG13 . 17551 1 1038 . 1 1 91 91 VAL HG21 H 1 0.680 0.040 . 2 . . . A 91 VAL HG21 . 17551 1 1039 . 1 1 91 91 VAL HG22 H 1 0.680 0.040 . 2 . . . A 91 VAL HG22 . 17551 1 1040 . 1 1 91 91 VAL HG23 H 1 0.680 0.040 . 2 . . . A 91 VAL HG23 . 17551 1 1041 . 1 1 91 91 VAL C C 13 173.890 0.450 . 1 . . . A 91 VAL C . 17551 1 1042 . 1 1 91 91 VAL CA C 13 60.743 0.450 . 1 . . . A 91 VAL CA . 17551 1 1043 . 1 1 91 91 VAL CB C 13 35.279 0.450 . 1 . . . A 91 VAL CB . 17551 1 1044 . 1 1 91 91 VAL CG1 C 13 20.364 0.450 . 2 . . . A 91 VAL CG1 . 17551 1 1045 . 1 1 91 91 VAL CG2 C 13 21.076 0.450 . 2 . . . A 91 VAL CG2 . 17551 1 1046 . 1 1 91 91 VAL N N 15 124.871 0.450 . 1 . . . A 91 VAL N . 17551 1 1047 . 1 1 92 92 ALA H H 1 9.228 0.040 . 1 . . . A 92 ALA H . 17551 1 1048 . 1 1 92 92 ALA HA H 1 4.563 0.040 . 1 . . . A 92 ALA HA . 17551 1 1049 . 1 1 92 92 ALA HB1 H 1 0.995 0.040 . 1 . . . A 92 ALA HB1 . 17551 1 1050 . 1 1 92 92 ALA HB2 H 1 0.995 0.040 . 1 . . . A 92 ALA HB2 . 17551 1 1051 . 1 1 92 92 ALA HB3 H 1 0.995 0.040 . 1 . . . A 92 ALA HB3 . 17551 1 1052 . 1 1 92 92 ALA C C 13 173.855 0.450 . 1 . . . A 92 ALA C . 17551 1 1053 . 1 1 92 92 ALA CA C 13 49.864 0.450 . 1 . . . A 92 ALA CA . 17551 1 1054 . 1 1 92 92 ALA CB C 13 21.948 0.450 . 1 . . . A 92 ALA CB . 17551 1 1055 . 1 1 92 92 ALA N N 15 129.590 0.450 . 1 . . . A 92 ALA N . 17551 1 1056 . 1 1 93 93 ASP H H 1 8.326 0.040 . 1 . . . A 93 ASP H . 17551 1 1057 . 1 1 93 93 ASP HA H 1 5.342 0.040 . 1 . . . A 93 ASP HA . 17551 1 1058 . 1 1 93 93 ASP HB2 H 1 2.575 0.040 . 2 . . . A 93 ASP HB2 . 17551 1 1059 . 1 1 93 93 ASP HB3 H 1 2.272 0.040 . 2 . . . A 93 ASP HB3 . 17551 1 1060 . 1 1 93 93 ASP C C 13 173.521 0.450 . 1 . . . A 93 ASP C . 17551 1 1061 . 1 1 93 93 ASP CA C 13 53.658 0.450 . 1 . . . A 93 ASP CA . 17551 1 1062 . 1 1 93 93 ASP CB C 13 44.462 0.450 . 1 . . . A 93 ASP CB . 17551 1 1063 . 1 1 93 93 ASP N N 15 121.654 0.450 . 1 . . . A 93 ASP N . 17551 1 1064 . 1 1 94 94 PHE H H 1 8.776 0.040 . 1 . . . A 94 PHE H . 17551 1 1065 . 1 1 94 94 PHE HA H 1 5.024 0.040 . 1 . . . A 94 PHE HA . 17551 1 1066 . 1 1 94 94 PHE HB2 H 1 3.241 0.040 . 2 . . . A 94 PHE HB2 . 17551 1 1067 . 1 1 94 94 PHE HB3 H 1 3.006 0.040 . 2 . . . A 94 PHE HB3 . 17551 1 1068 . 1 1 94 94 PHE HD1 H 1 7.374 0.040 . 3 . . . A 94 PHE HD1 . 17551 1 1069 . 1 1 94 94 PHE HD2 H 1 7.374 0.040 . 3 . . . A 94 PHE HD2 . 17551 1 1070 . 1 1 94 94 PHE HE1 H 1 7.002 0.040 . 3 . . . A 94 PHE HE1 . 17551 1 1071 . 1 1 94 94 PHE HE2 H 1 7.002 0.040 . 3 . . . A 94 PHE HE2 . 17551 1 1072 . 1 1 94 94 PHE HZ H 1 6.731 0.040 . 1 . . . A 94 PHE HZ . 17551 1 1073 . 1 1 94 94 PHE CA C 13 53.952 0.450 . 1 . . . A 94 PHE CA . 17551 1 1074 . 1 1 94 94 PHE CB C 13 38.958 0.450 . 1 . . . A 94 PHE CB . 17551 1 1075 . 1 1 94 94 PHE N N 15 122.296 0.450 . 1 . . . A 94 PHE N . 17551 1 1076 . 1 1 95 95 PRO HA H 1 4.396 0.040 . 1 . . . A 95 PRO HA . 17551 1 1077 . 1 1 95 95 PRO HB2 H 1 2.332 0.040 . 2 . . . A 95 PRO HB2 . 17551 1 1078 . 1 1 95 95 PRO HB3 H 1 1.962 0.040 . 2 . . . A 95 PRO HB3 . 17551 1 1079 . 1 1 95 95 PRO HG2 H 1 2.255 0.040 . 2 . . . A 95 PRO HG2 . 17551 1 1080 . 1 1 95 95 PRO HG3 H 1 2.055 0.040 . 2 . . . A 95 PRO HG3 . 17551 1 1081 . 1 1 95 95 PRO HD2 H 1 4.067 0.040 . 2 . . . A 95 PRO HD2 . 17551 1 1082 . 1 1 95 95 PRO HD3 H 1 3.780 0.040 . 2 . . . A 95 PRO HD3 . 17551 1 1083 . 1 1 95 95 PRO C C 13 177.375 0.450 . 1 . . . A 95 PRO C . 17551 1 1084 . 1 1 95 95 PRO CA C 13 64.386 0.450 . 1 . . . A 95 PRO CA . 17551 1 1085 . 1 1 95 95 PRO CB C 13 30.432 0.450 . 1 . . . A 95 PRO CB . 17551 1 1086 . 1 1 95 95 PRO CG C 13 27.801 0.450 . 1 . . . A 95 PRO CG . 17551 1 1087 . 1 1 95 95 PRO CD C 13 49.806 0.450 . 1 . . . A 95 PRO CD . 17551 1 1088 . 1 1 96 96 ASN H H 1 9.183 0.040 . 1 . . . A 96 ASN H . 17551 1 1089 . 1 1 96 96 ASN HA H 1 4.619 0.040 . 1 . . . A 96 ASN HA . 17551 1 1090 . 1 1 96 96 ASN HB2 H 1 3.209 0.040 . 2 . . . A 96 ASN HB2 . 17551 1 1091 . 1 1 96 96 ASN HB3 H 1 2.629 0.040 . 2 . . . A 96 ASN HB3 . 17551 1 1092 . 1 1 96 96 ASN HD21 H 1 7.194 0.040 . 1 . . . A 96 ASN HD21 . 17551 1 1093 . 1 1 96 96 ASN HD22 H 1 7.651 0.040 . 1 . . . A 96 ASN HD22 . 17551 1 1094 . 1 1 96 96 ASN C C 13 174.189 0.450 . 1 . . . A 96 ASN C . 17551 1 1095 . 1 1 96 96 ASN CA C 13 53.442 0.450 . 1 . . . A 96 ASN CA . 17551 1 1096 . 1 1 96 96 ASN CB C 13 38.069 0.450 . 1 . . . A 96 ASN CB . 17551 1 1097 . 1 1 96 96 ASN N N 15 120.924 0.450 . 1 . . . A 96 ASN N . 17551 1 1098 . 1 1 96 96 ASN ND2 N 15 113.459 0.450 . 1 . . . A 96 ASN ND2 . 17551 1 1099 . 1 1 97 97 TYR H H 1 8.066 0.040 . 1 . . . A 97 TYR H . 17551 1 1100 . 1 1 97 97 TYR HA H 1 4.804 0.040 . 1 . . . A 97 TYR HA . 17551 1 1101 . 1 1 97 97 TYR HB2 H 1 3.169 0.040 . 2 . . . A 97 TYR HB2 . 17551 1 1102 . 1 1 97 97 TYR HB3 H 1 2.656 0.040 . 2 . . . A 97 TYR HB3 . 17551 1 1103 . 1 1 97 97 TYR HD1 H 1 7.009 0.040 . 3 . . . A 97 TYR HD1 . 17551 1 1104 . 1 1 97 97 TYR HD2 H 1 7.009 0.040 . 3 . . . A 97 TYR HD2 . 17551 1 1105 . 1 1 97 97 TYR HE1 H 1 6.710 0.040 . 3 . . . A 97 TYR HE1 . 17551 1 1106 . 1 1 97 97 TYR HE2 H 1 6.710 0.040 . 3 . . . A 97 TYR HE2 . 17551 1 1107 . 1 1 97 97 TYR C C 13 172.713 0.450 . 1 . . . A 97 TYR C . 17551 1 1108 . 1 1 97 97 TYR CA C 13 59.314 0.450 . 1 . . . A 97 TYR CA . 17551 1 1109 . 1 1 97 97 TYR CB C 13 40.512 0.450 . 1 . . . A 97 TYR CB . 17551 1 1110 . 1 1 97 97 TYR N N 15 120.943 0.450 . 1 . . . A 97 TYR N . 17551 1 1111 . 1 1 98 98 HIS H H 1 8.786 0.040 . 1 . . . A 98 HIS H . 17551 1 1112 . 1 1 98 98 HIS HA H 1 5.466 0.040 . 1 . . . A 98 HIS HA . 17551 1 1113 . 1 1 98 98 HIS HB2 H 1 3.251 0.040 . 2 . . . A 98 HIS HB2 . 17551 1 1114 . 1 1 98 98 HIS HB3 H 1 3.200 0.040 . 2 . . . A 98 HIS HB3 . 17551 1 1115 . 1 1 98 98 HIS HD2 H 1 7.363 0.040 . 1 . . . A 98 HIS HD2 . 17551 1 1116 . 1 1 98 98 HIS HE1 H 1 8.443 0.040 . 1 . . . A 98 HIS HE1 . 17551 1 1117 . 1 1 98 98 HIS C C 13 172.821 0.450 . 1 . . . A 98 HIS C . 17551 1 1118 . 1 1 98 98 HIS CA C 13 54.311 0.450 . 1 . . . A 98 HIS CA . 17551 1 1119 . 1 1 98 98 HIS CB C 13 31.053 0.450 . 1 . . . A 98 HIS CB . 17551 1 1120 . 1 1 98 98 HIS N N 15 128.370 0.450 . 1 . . . A 98 HIS N . 17551 1 1121 . 1 1 99 99 HIS H H 1 8.963 0.040 . 1 . . . A 99 HIS H . 17551 1 1122 . 1 1 99 99 HIS HA H 1 5.689 0.040 . 1 . . . A 99 HIS HA . 17551 1 1123 . 1 1 99 99 HIS HB2 H 1 3.059 0.040 . 2 . . . A 99 HIS HB2 . 17551 1 1124 . 1 1 99 99 HIS HB3 H 1 2.838 0.040 . 2 . . . A 99 HIS HB3 . 17551 1 1125 . 1 1 99 99 HIS HD2 H 1 6.095 0.040 . 1 . . . A 99 HIS HD2 . 17551 1 1126 . 1 1 99 99 HIS HE1 H 1 7.671 0.040 . 1 . . . A 99 HIS HE1 . 17551 1 1127 . 1 1 99 99 HIS HE2 H 1 12.007 0.040 . 1 . . . A 99 HIS HE2 . 17551 1 1128 . 1 1 99 99 HIS C C 13 173.405 0.450 . 1 . . . A 99 HIS C . 17551 1 1129 . 1 1 99 99 HIS CA C 13 55.101 0.450 . 1 . . . A 99 HIS CA . 17551 1 1130 . 1 1 99 99 HIS CB C 13 34.888 0.450 . 1 . . . A 99 HIS CB . 17551 1 1131 . 1 1 99 99 HIS N N 15 130.146 0.450 . 1 . . . A 99 HIS N . 17551 1 1132 . 1 1 100 100 THR H H 1 8.871 0.040 . 1 . . . A 100 THR H . 17551 1 1133 . 1 1 100 100 THR HA H 1 5.597 0.040 . 1 . . . A 100 THR HA . 17551 1 1134 . 1 1 100 100 THR HB H 1 4.105 0.040 . 1 . . . A 100 THR HB . 17551 1 1135 . 1 1 100 100 THR HG21 H 1 0.999 0.040 . 1 . . . A 100 THR HG21 . 17551 1 1136 . 1 1 100 100 THR HG22 H 1 0.999 0.040 . 1 . . . A 100 THR HG22 . 17551 1 1137 . 1 1 100 100 THR HG23 H 1 0.999 0.040 . 1 . . . A 100 THR HG23 . 17551 1 1138 . 1 1 100 100 THR C C 13 172.563 0.450 . 1 . . . A 100 THR C . 17551 1 1139 . 1 1 100 100 THR CA C 13 57.863 0.450 . 1 . . . A 100 THR CA . 17551 1 1140 . 1 1 100 100 THR CB C 13 71.830 0.450 . 1 . . . A 100 THR CB . 17551 1 1141 . 1 1 100 100 THR CG2 C 13 20.777 0.450 . 1 . . . A 100 THR CG2 . 17551 1 1142 . 1 1 100 100 THR N N 15 117.843 0.450 . 1 . . . A 100 THR N . 17551 1 1143 . 1 1 101 101 ALA H H 1 8.825 0.040 . 1 . . . A 101 ALA H . 17551 1 1144 . 1 1 101 101 ALA HA H 1 5.318 0.040 . 1 . . . A 101 ALA HA . 17551 1 1145 . 1 1 101 101 ALA HB1 H 1 1.407 0.040 . 1 . . . A 101 ALA HB1 . 17551 1 1146 . 1 1 101 101 ALA HB2 H 1 1.407 0.040 . 1 . . . A 101 ALA HB2 . 17551 1 1147 . 1 1 101 101 ALA HB3 H 1 1.407 0.040 . 1 . . . A 101 ALA HB3 . 17551 1 1148 . 1 1 101 101 ALA C C 13 175.540 0.450 . 1 . . . A 101 ALA C . 17551 1 1149 . 1 1 101 101 ALA CA C 13 50.320 0.450 . 1 . . . A 101 ALA CA . 17551 1 1150 . 1 1 101 101 ALA CB C 13 22.819 0.450 . 1 . . . A 101 ALA CB . 17551 1 1151 . 1 1 101 101 ALA N N 15 121.591 0.450 . 1 . . . A 101 ALA N . 17551 1 1152 . 1 1 102 102 GLU H H 1 8.785 0.040 . 1 . . . A 102 GLU H . 17551 1 1153 . 1 1 102 102 GLU HA H 1 5.194 0.040 . 1 . . . A 102 GLU HA . 17551 1 1154 . 1 1 102 102 GLU HB2 H 1 2.170 0.040 . 2 . . . A 102 GLU HB2 . 17551 1 1155 . 1 1 102 102 GLU HB3 H 1 1.933 0.040 . 2 . . . A 102 GLU HB3 . 17551 1 1156 . 1 1 102 102 GLU HG2 H 1 2.356 0.040 . 2 . . . A 102 GLU HG2 . 17551 1 1157 . 1 1 102 102 GLU HG3 H 1 1.842 0.040 . 2 . . . A 102 GLU HG3 . 17551 1 1158 . 1 1 102 102 GLU C C 13 172.497 0.450 . 1 . . . A 102 GLU C . 17551 1 1159 . 1 1 102 102 GLU CA C 13 53.879 0.450 . 1 . . . A 102 GLU CA . 17551 1 1160 . 1 1 102 102 GLU CG C 13 35.441 0.450 . 1 . . . A 102 GLU CG . 17551 1 1161 . 1 1 102 102 GLU N N 15 118.491 0.450 . 1 . . . A 102 GLU N . 17551 1 1162 . 1 1 103 103 ILE H H 1 8.442 0.040 . 1 . . . A 103 ILE H . 17551 1 1163 . 1 1 103 103 ILE HA H 1 5.129 0.040 . 1 . . . A 103 ILE HA . 17551 1 1164 . 1 1 103 103 ILE HB H 1 1.737 0.040 . 1 . . . A 103 ILE HB . 17551 1 1165 . 1 1 103 103 ILE HG12 H 1 0.801 0.040 . 2 . . . A 103 ILE HG12 . 17551 1 1166 . 1 1 103 103 ILE HG13 H 1 0.474 0.040 . 2 . . . A 103 ILE HG13 . 17551 1 1167 . 1 1 103 103 ILE HG21 H 1 0.688 0.040 . 1 . . . A 103 ILE HG21 . 17551 1 1168 . 1 1 103 103 ILE HG22 H 1 0.688 0.040 . 1 . . . A 103 ILE HG22 . 17551 1 1169 . 1 1 103 103 ILE HG23 H 1 0.688 0.040 . 1 . . . A 103 ILE HG23 . 17551 1 1170 . 1 1 103 103 ILE HD11 H 1 0.477 0.040 . 1 . . . A 103 ILE HD11 . 17551 1 1171 . 1 1 103 103 ILE HD12 H 1 0.477 0.040 . 1 . . . A 103 ILE HD12 . 17551 1 1172 . 1 1 103 103 ILE HD13 H 1 0.477 0.040 . 1 . . . A 103 ILE HD13 . 17551 1 1173 . 1 1 103 103 ILE C C 13 177.119 0.450 . 1 . . . A 103 ILE C . 17551 1 1174 . 1 1 103 103 ILE CA C 13 56.631 0.450 . 1 . . . A 103 ILE CA . 17551 1 1175 . 1 1 103 103 ILE CB C 13 34.564 0.450 . 1 . . . A 103 ILE CB . 17551 1 1176 . 1 1 103 103 ILE CG1 C 13 24.424 0.450 . 1 . . . A 103 ILE CG1 . 17551 1 1177 . 1 1 103 103 ILE CG2 C 13 16.112 0.450 . 1 . . . A 103 ILE CG2 . 17551 1 1178 . 1 1 103 103 ILE CD1 C 13 9.106 0.450 . 1 . . . A 103 ILE CD1 . 17551 1 1179 . 1 1 103 103 ILE N N 15 121.813 0.450 . 1 . . . A 103 ILE N . 17551 1 1180 . 1 1 104 104 SER H H 1 9.119 0.040 . 1 . . . A 104 SER H . 17551 1 1181 . 1 1 104 104 SER HA H 1 4.783 0.040 . 1 . . . A 104 SER HA . 17551 1 1182 . 1 1 104 104 SER HB2 H 1 3.607 0.040 . 2 . . . A 104 SER HB2 . 17551 1 1183 . 1 1 104 104 SER HB3 H 1 3.620 0.040 . 2 . . . A 104 SER HB3 . 17551 1 1184 . 1 1 104 104 SER CA C 13 55.521 0.450 . 1 . . . A 104 SER CA . 17551 1 1185 . 1 1 104 104 SER CB C 13 63.426 0.450 . 1 . . . A 104 SER CB . 17551 1 1186 . 1 1 104 104 SER N N 15 122.295 0.450 . 1 . . . A 104 SER N . 17551 1 1187 . 1 1 105 105 GLY HA2 H 1 3.975 0.040 . 2 . . . A 105 GLY HA2 . 17551 1 1188 . 1 1 105 105 GLY HA3 H 1 3.881 0.040 . 2 . . . A 105 GLY HA3 . 17551 1 1189 . 1 1 105 105 GLY C C 13 175.730 0.450 . 1 . . . A 105 GLY C . 17551 1 1190 . 1 1 105 105 GLY CA C 13 46.925 0.450 . 1 . . . A 105 GLY CA . 17551 1 1191 . 1 1 106 106 GLY H H 1 8.476 0.040 . 1 . . . A 106 GLY H . 17551 1 1192 . 1 1 106 106 GLY HA2 H 1 4.166 0.040 . 2 . . . A 106 GLY HA2 . 17551 1 1193 . 1 1 106 106 GLY HA3 H 1 3.658 0.040 . 2 . . . A 106 GLY HA3 . 17551 1 1194 . 1 1 106 106 GLY C C 13 173.229 0.450 . 1 . . . A 106 GLY C . 17551 1 1195 . 1 1 106 106 GLY CA C 13 44.771 0.450 . 1 . . . A 106 GLY CA . 17551 1 1196 . 1 1 106 106 GLY N N 15 105.123 0.450 . 1 . . . A 106 GLY N . 17551 1 1197 . 1 1 107 107 LYS H H 1 7.639 0.040 . 1 . . . A 107 LYS H . 17551 1 1198 . 1 1 107 107 LYS HA H 1 4.856 0.040 . 1 . . . A 107 LYS HA . 17551 1 1199 . 1 1 107 107 LYS HB2 H 1 1.797 0.040 . 2 . . . A 107 LYS HB2 . 17551 1 1200 . 1 1 107 107 LYS HB3 H 1 1.791 0.040 . 2 . . . A 107 LYS HB3 . 17551 1 1201 . 1 1 107 107 LYS HG2 H 1 1.426 0.040 . 2 . . . A 107 LYS HG2 . 17551 1 1202 . 1 1 107 107 LYS HG3 H 1 1.498 0.040 . 2 . . . A 107 LYS HG3 . 17551 1 1203 . 1 1 107 107 LYS C C 13 174.072 0.450 . 1 . . . A 107 LYS C . 17551 1 1204 . 1 1 107 107 LYS CA C 13 54.240 0.450 . 1 . . . A 107 LYS CA . 17551 1 1205 . 1 1 107 107 LYS CB C 13 34.508 0.450 . 1 . . . A 107 LYS CB . 17551 1 1206 . 1 1 107 107 LYS CG C 13 25.422 0.450 . 1 . . . A 107 LYS CG . 17551 1 1207 . 1 1 107 107 LYS N N 15 119.187 0.450 . 1 . . . A 107 LYS N . 17551 1 1208 . 1 1 108 108 LEU H H 1 8.481 0.040 . 1 . . . A 108 LEU H . 17551 1 1209 . 1 1 108 108 LEU HA H 1 4.793 0.040 . 1 . . . A 108 LEU HA . 17551 1 1210 . 1 1 108 108 LEU HB2 H 1 1.407 0.040 . 2 . . . A 108 LEU HB2 . 17551 1 1211 . 1 1 108 108 LEU HB3 H 1 0.306 0.040 . 2 . . . A 108 LEU HB3 . 17551 1 1212 . 1 1 108 108 LEU HG H 1 0.586 0.040 . 1 . . . A 108 LEU HG . 17551 1 1213 . 1 1 108 108 LEU HD11 H 1 0.975 0.040 . 1 . . . A 108 LEU HD11 . 17551 1 1214 . 1 1 108 108 LEU HD12 H 1 0.975 0.040 . 1 . . . A 108 LEU HD12 . 17551 1 1215 . 1 1 108 108 LEU HD13 H 1 0.975 0.040 . 1 . . . A 108 LEU HD13 . 17551 1 1216 . 1 1 108 108 LEU HD21 H 1 0.975 0.040 . 1 . . . A 108 LEU HD21 . 17551 1 1217 . 1 1 108 108 LEU HD22 H 1 0.975 0.040 . 1 . . . A 108 LEU HD22 . 17551 1 1218 . 1 1 108 108 LEU HD23 H 1 0.975 0.040 . 1 . . . A 108 LEU HD23 . 17551 1 1219 . 1 1 108 108 LEU C C 13 174.906 0.450 . 1 . . . A 108 LEU C . 17551 1 1220 . 1 1 108 108 LEU CA C 13 54.275 0.450 . 1 . . . A 108 LEU CA . 17551 1 1221 . 1 1 108 108 LEU CB C 13 42.801 0.450 . 1 . . . A 108 LEU CB . 17551 1 1222 . 1 1 108 108 LEU CG C 13 24.971 0.450 . 1 . . . A 108 LEU CG . 17551 1 1223 . 1 1 108 108 LEU CD1 C 13 22.309 0.450 . 1 . . . A 108 LEU CD1 . 17551 1 1224 . 1 1 108 108 LEU CD2 C 13 22.309 0.450 . 1 . . . A 108 LEU CD2 . 17551 1 1225 . 1 1 108 108 LEU N N 15 122.725 0.450 . 1 . . . A 108 LEU N . 17551 1 1226 . 1 1 109 109 VAL H H 1 9.391 0.040 . 1 . . . A 109 VAL H . 17551 1 1227 . 1 1 109 109 VAL HA H 1 4.953 0.040 . 1 . . . A 109 VAL HA . 17551 1 1228 . 1 1 109 109 VAL HB H 1 1.899 0.040 . 1 . . . A 109 VAL HB . 17551 1 1229 . 1 1 109 109 VAL HG11 H 1 0.963 0.040 . 2 . . . A 109 VAL HG11 . 17551 1 1230 . 1 1 109 109 VAL HG12 H 1 0.963 0.040 . 2 . . . A 109 VAL HG12 . 17551 1 1231 . 1 1 109 109 VAL HG13 H 1 0.963 0.040 . 2 . . . A 109 VAL HG13 . 17551 1 1232 . 1 1 109 109 VAL HG21 H 1 0.798 0.040 . 2 . . . A 109 VAL HG21 . 17551 1 1233 . 1 1 109 109 VAL HG22 H 1 0.798 0.040 . 2 . . . A 109 VAL HG22 . 17551 1 1234 . 1 1 109 109 VAL HG23 H 1 0.798 0.040 . 2 . . . A 109 VAL HG23 . 17551 1 1235 . 1 1 109 109 VAL C C 13 176.004 0.450 . 1 . . . A 109 VAL C . 17551 1 1236 . 1 1 109 109 VAL CA C 13 61.541 0.450 . 1 . . . A 109 VAL CA . 17551 1 1237 . 1 1 109 109 VAL CB C 13 32.721 0.450 . 1 . . . A 109 VAL CB . 17551 1 1238 . 1 1 109 109 VAL CG1 C 13 20.837 0.450 . 2 . . . A 109 VAL CG1 . 17551 1 1239 . 1 1 109 109 VAL CG2 C 13 20.273 0.450 . 2 . . . A 109 VAL CG2 . 17551 1 1240 . 1 1 109 109 VAL N N 15 130.844 0.450 . 1 . . . A 109 VAL N . 17551 1 1241 . 1 1 110 110 GLU H H 1 9.386 0.040 . 1 . . . A 110 GLU H . 17551 1 1242 . 1 1 110 110 GLU HA H 1 5.393 0.040 . 1 . . . A 110 GLU HA . 17551 1 1243 . 1 1 110 110 GLU C C 13 175.537 0.450 . 1 . . . A 110 GLU C . 17551 1 1244 . 1 1 110 110 GLU CA C 13 53.476 0.450 . 1 . . . A 110 GLU CA . 17551 1 1245 . 1 1 110 110 GLU N N 15 130.618 0.450 . 1 . . . A 110 GLU N . 17551 1 1246 . 1 1 111 111 ILE H H 1 8.912 0.040 . 1 . . . A 111 ILE H . 17551 1 1247 . 1 1 111 111 ILE HA H 1 4.910 0.040 . 1 . . . A 111 ILE HA . 17551 1 1248 . 1 1 111 111 ILE HB H 1 1.654 0.040 . 1 . . . A 111 ILE HB . 17551 1 1249 . 1 1 111 111 ILE HG12 H 1 1.459 0.040 . 2 . . . A 111 ILE HG12 . 17551 1 1250 . 1 1 111 111 ILE HG13 H 1 0.505 0.040 . 2 . . . A 111 ILE HG13 . 17551 1 1251 . 1 1 111 111 ILE HG21 H 1 0.667 0.040 . 1 . . . A 111 ILE HG21 . 17551 1 1252 . 1 1 111 111 ILE HG22 H 1 0.667 0.040 . 1 . . . A 111 ILE HG22 . 17551 1 1253 . 1 1 111 111 ILE HG23 H 1 0.667 0.040 . 1 . . . A 111 ILE HG23 . 17551 1 1254 . 1 1 111 111 ILE HD11 H 1 0.676 0.040 . 1 . . . A 111 ILE HD11 . 17551 1 1255 . 1 1 111 111 ILE HD12 H 1 0.676 0.040 . 1 . . . A 111 ILE HD12 . 17551 1 1256 . 1 1 111 111 ILE HD13 H 1 0.676 0.040 . 1 . . . A 111 ILE HD13 . 17551 1 1257 . 1 1 111 111 ILE C C 13 175.156 0.450 . 1 . . . A 111 ILE C . 17551 1 1258 . 1 1 111 111 ILE CA C 13 59.562 0.450 . 1 . . . A 111 ILE CA . 17551 1 1259 . 1 1 111 111 ILE CB C 13 39.029 0.450 . 1 . . . A 111 ILE CB . 17551 1 1260 . 1 1 111 111 ILE CG1 C 13 27.517 0.450 . 1 . . . A 111 ILE CG1 . 17551 1 1261 . 1 1 111 111 ILE CG2 C 13 17.561 0.450 . 1 . . . A 111 ILE CG2 . 17551 1 1262 . 1 1 111 111 ILE CD1 C 13 12.782 0.450 . 1 . . . A 111 ILE CD1 . 17551 1 1263 . 1 1 111 111 ILE N N 15 126.952 0.450 . 1 . . . A 111 ILE N . 17551 1 1264 . 1 1 112 112 SER H H 1 9.495 0.040 . 1 . . . A 112 SER H . 17551 1 1265 . 1 1 112 112 SER HA H 1 5.524 0.040 . 1 . . . A 112 SER HA . 17551 1 1266 . 1 1 112 112 SER HB2 H 1 3.749 0.040 . 2 . . . A 112 SER HB2 . 17551 1 1267 . 1 1 112 112 SER HB3 H 1 3.339 0.040 . 2 . . . A 112 SER HB3 . 17551 1 1268 . 1 1 112 112 SER C C 13 172.120 0.450 . 1 . . . A 112 SER C . 17551 1 1269 . 1 1 112 112 SER CA C 13 55.756 0.450 . 1 . . . A 112 SER CA . 17551 1 1270 . 1 1 112 112 SER CB C 13 64.025 0.450 . 1 . . . A 112 SER CB . 17551 1 1271 . 1 1 112 112 SER N N 15 125.389 0.450 . 1 . . . A 112 SER N . 17551 1 1272 . 1 1 113 113 THR H H 1 9.274 0.040 . 1 . . . A 113 THR H . 17551 1 1273 . 1 1 113 113 THR HA H 1 5.633 0.040 . 1 . . . A 113 THR HA . 17551 1 1274 . 1 1 113 113 THR HB H 1 3.992 0.040 . 1 . . . A 113 THR HB . 17551 1 1275 . 1 1 113 113 THR HG21 H 1 1.061 0.040 . 1 . . . A 113 THR HG21 . 17551 1 1276 . 1 1 113 113 THR HG22 H 1 1.061 0.040 . 1 . . . A 113 THR HG22 . 17551 1 1277 . 1 1 113 113 THR HG23 H 1 1.061 0.040 . 1 . . . A 113 THR HG23 . 17551 1 1278 . 1 1 113 113 THR C C 13 174.911 0.450 . 1 . . . A 113 THR C . 17551 1 1279 . 1 1 113 113 THR CA C 13 60.362 0.450 . 1 . . . A 113 THR CA . 17551 1 1280 . 1 1 113 113 THR CB C 13 70.377 0.450 . 1 . . . A 113 THR CB . 17551 1 1281 . 1 1 113 113 THR CG2 C 13 20.147 0.450 . 1 . . . A 113 THR CG2 . 17551 1 1282 . 1 1 113 113 THR N N 15 119.329 0.450 . 1 . . . A 113 THR N . 17551 1 1283 . 1 1 114 114 SER H H 1 8.657 0.040 . 1 . . . A 114 SER H . 17551 1 1284 . 1 1 114 114 SER HA H 1 4.479 0.040 . 1 . . . A 114 SER HA . 17551 1 1285 . 1 1 114 114 SER HB2 H 1 3.705 0.040 . 2 . . . A 114 SER HB2 . 17551 1 1286 . 1 1 114 114 SER HB3 H 1 3.325 0.040 . 2 . . . A 114 SER HB3 . 17551 1 1287 . 1 1 114 114 SER C C 13 174.507 0.450 . 1 . . . A 114 SER C . 17551 1 1288 . 1 1 114 114 SER CA C 13 57.423 0.450 . 1 . . . A 114 SER CA . 17551 1 1289 . 1 1 114 114 SER CB C 13 64.798 0.450 . 1 . . . A 114 SER CB . 17551 1 1290 . 1 1 114 114 SER N N 15 121.027 0.450 . 1 . . . A 114 SER N . 17551 1 1291 . 1 1 115 115 SER H H 1 9.265 0.040 . 1 . . . A 115 SER H . 17551 1 1292 . 1 1 115 115 SER HA H 1 4.092 0.040 . 1 . . . A 115 SER HA . 17551 1 1293 . 1 1 115 115 SER HB2 H 1 4.148 0.040 . 2 . . . A 115 SER HB2 . 17551 1 1294 . 1 1 115 115 SER HB3 H 1 3.875 0.040 . 2 . . . A 115 SER HB3 . 17551 1 1295 . 1 1 115 115 SER C C 13 174.387 0.450 . 1 . . . A 115 SER C . 17551 1 1296 . 1 1 115 115 SER CA C 13 58.417 0.450 . 1 . . . A 115 SER CA . 17551 1 1297 . 1 1 115 115 SER CB C 13 61.860 0.450 . 1 . . . A 115 SER CB . 17551 1 1298 . 1 1 115 115 SER N N 15 122.405 0.450 . 1 . . . A 115 SER N . 17551 1 1299 . 1 1 116 116 GLY H H 1 8.730 0.040 . 1 . . . A 116 GLY H . 17551 1 1300 . 1 1 116 116 GLY HA2 H 1 4.124 0.040 . 2 . . . A 116 GLY HA2 . 17551 1 1301 . 1 1 116 116 GLY HA3 H 1 3.528 0.040 . 2 . . . A 116 GLY HA3 . 17551 1 1302 . 1 1 116 116 GLY C C 13 173.618 0.450 . 1 . . . A 116 GLY C . 17551 1 1303 . 1 1 116 116 GLY CA C 13 44.584 0.450 . 1 . . . A 116 GLY CA . 17551 1 1304 . 1 1 116 116 GLY N N 15 103.741 0.450 . 1 . . . A 116 GLY N . 17551 1 1305 . 1 1 117 117 VAL H H 1 8.177 0.040 . 1 . . . A 117 VAL H . 17551 1 1306 . 1 1 117 117 VAL HA H 1 4.242 0.040 . 1 . . . A 117 VAL HA . 17551 1 1307 . 1 1 117 117 VAL HB H 1 2.312 0.040 . 1 . . . A 117 VAL HB . 17551 1 1308 . 1 1 117 117 VAL HG11 H 1 1.070 0.040 . 2 . . . A 117 VAL HG11 . 17551 1 1309 . 1 1 117 117 VAL HG12 H 1 1.070 0.040 . 2 . . . A 117 VAL HG12 . 17551 1 1310 . 1 1 117 117 VAL HG13 H 1 1.070 0.040 . 2 . . . A 117 VAL HG13 . 17551 1 1311 . 1 1 117 117 VAL HG21 H 1 0.983 0.040 . 2 . . . A 117 VAL HG21 . 17551 1 1312 . 1 1 117 117 VAL HG22 H 1 0.983 0.040 . 2 . . . A 117 VAL HG22 . 17551 1 1313 . 1 1 117 117 VAL HG23 H 1 0.983 0.040 . 2 . . . A 117 VAL HG23 . 17551 1 1314 . 1 1 117 117 VAL C C 13 173.712 0.450 . 1 . . . A 117 VAL C . 17551 1 1315 . 1 1 117 117 VAL CA C 13 61.946 0.450 . 1 . . . A 117 VAL CA . 17551 1 1316 . 1 1 117 117 VAL CB C 13 32.244 0.450 . 1 . . . A 117 VAL CB . 17551 1 1317 . 1 1 117 117 VAL CG1 C 13 21.363 0.450 . 2 . . . A 117 VAL CG1 . 17551 1 1318 . 1 1 117 117 VAL CG2 C 13 21.623 0.450 . 2 . . . A 117 VAL CG2 . 17551 1 1319 . 1 1 117 117 VAL N N 15 123.819 0.450 . 1 . . . A 117 VAL N . 17551 1 1320 . 1 1 118 118 VAL H H 1 8.441 0.040 . 1 . . . A 118 VAL H . 17551 1 1321 . 1 1 118 118 VAL HA H 1 4.519 0.040 . 1 . . . A 118 VAL HA . 17551 1 1322 . 1 1 118 118 VAL HB H 1 1.907 0.040 . 1 . . . A 118 VAL HB . 17551 1 1323 . 1 1 118 118 VAL HG11 H 1 0.879 0.040 . 2 . . . A 118 VAL HG11 . 17551 1 1324 . 1 1 118 118 VAL HG12 H 1 0.879 0.040 . 2 . . . A 118 VAL HG12 . 17551 1 1325 . 1 1 118 118 VAL HG13 H 1 0.879 0.040 . 2 . . . A 118 VAL HG13 . 17551 1 1326 . 1 1 118 118 VAL HG21 H 1 0.717 0.040 . 2 . . . A 118 VAL HG21 . 17551 1 1327 . 1 1 118 118 VAL HG22 H 1 0.717 0.040 . 2 . . . A 118 VAL HG22 . 17551 1 1328 . 1 1 118 118 VAL HG23 H 1 0.717 0.040 . 2 . . . A 118 VAL HG23 . 17551 1 1329 . 1 1 118 118 VAL C C 13 174.793 0.450 . 1 . . . A 118 VAL C . 17551 1 1330 . 1 1 118 118 VAL CA C 13 61.227 0.450 . 1 . . . A 118 VAL CA . 17551 1 1331 . 1 1 118 118 VAL CB C 13 32.503 0.450 . 1 . . . A 118 VAL CB . 17551 1 1332 . 1 1 118 118 VAL CG1 C 13 20.459 0.450 . 2 . . . A 118 VAL CG1 . 17551 1 1333 . 1 1 118 118 VAL CG2 C 13 21.074 0.450 . 2 . . . A 118 VAL CG2 . 17551 1 1334 . 1 1 118 118 VAL N N 15 127.074 0.450 . 1 . . . A 118 VAL N . 17551 1 1335 . 1 1 119 119 TYR H H 1 9.315 0.040 . 1 . . . A 119 TYR H . 17551 1 1336 . 1 1 119 119 TYR HA H 1 5.095 0.040 . 1 . . . A 119 TYR HA . 17551 1 1337 . 1 1 119 119 TYR HB2 H 1 2.134 0.040 . 2 . . . A 119 TYR HB2 . 17551 1 1338 . 1 1 119 119 TYR HB3 H 1 1.658 0.040 . 2 . . . A 119 TYR HB3 . 17551 1 1339 . 1 1 119 119 TYR HE1 H 1 6.762 0.040 . 3 . . . A 119 TYR HE1 . 17551 1 1340 . 1 1 119 119 TYR HE2 H 1 6.762 0.040 . 3 . . . A 119 TYR HE2 . 17551 1 1341 . 1 1 119 119 TYR C C 13 173.029 0.450 . 1 . . . A 119 TYR C . 17551 1 1342 . 1 1 119 119 TYR CA C 13 54.862 0.450 . 1 . . . A 119 TYR CA . 17551 1 1343 . 1 1 119 119 TYR CB C 13 40.213 0.450 . 1 . . . A 119 TYR CB . 17551 1 1344 . 1 1 119 119 TYR N N 15 131.178 0.450 . 1 . . . A 119 TYR N . 17551 1 1345 . 1 1 120 120 LYS H H 1 7.342 0.040 . 1 . . . A 120 LYS H . 17551 1 1346 . 1 1 120 120 LYS HA H 1 4.922 0.040 . 1 . . . A 120 LYS HA . 17551 1 1347 . 1 1 120 120 LYS HB2 H 1 2.251 0.040 . 2 . . . A 120 LYS HB2 . 17551 1 1348 . 1 1 120 120 LYS HB3 H 1 1.452 0.040 . 2 . . . A 120 LYS HB3 . 17551 1 1349 . 1 1 120 120 LYS HG2 H 1 1.102 0.040 . 1 . . . A 120 LYS HG2 . 17551 1 1350 . 1 1 120 120 LYS HG3 H 1 1.102 0.040 . 1 . . . A 120 LYS HG3 . 17551 1 1351 . 1 1 120 120 LYS HD2 H 1 1.446 0.040 . 1 . . . A 120 LYS HD2 . 17551 1 1352 . 1 1 120 120 LYS HD3 H 1 1.446 0.040 . 1 . . . A 120 LYS HD3 . 17551 1 1353 . 1 1 120 120 LYS HE2 H 1 2.643 0.040 . 2 . . . A 120 LYS HE2 . 17551 1 1354 . 1 1 120 120 LYS HE3 H 1 2.697 0.040 . 2 . . . A 120 LYS HE3 . 17551 1 1355 . 1 1 120 120 LYS C C 13 173.813 0.450 . 1 . . . A 120 LYS C . 17551 1 1356 . 1 1 120 120 LYS CA C 13 53.685 0.450 . 1 . . . A 120 LYS CA . 17551 1 1357 . 1 1 120 120 LYS CB C 13 36.014 0.450 . 1 . . . A 120 LYS CB . 17551 1 1358 . 1 1 120 120 LYS CG C 13 24.524 0.450 . 1 . . . A 120 LYS CG . 17551 1 1359 . 1 1 120 120 LYS CE C 13 41.262 0.450 . 1 . . . A 120 LYS CE . 17551 1 1360 . 1 1 120 120 LYS N N 15 126.654 0.450 . 1 . . . A 120 LYS N . 17551 1 1361 . 1 1 121 121 ARG H H 1 9.087 0.040 . 1 . . . A 121 ARG H . 17551 1 1362 . 1 1 121 121 ARG HA H 1 4.798 0.040 . 1 . . . A 121 ARG HA . 17551 1 1363 . 1 1 121 121 ARG HB2 H 1 2.107 0.040 . 2 . . . A 121 ARG HB2 . 17551 1 1364 . 1 1 121 121 ARG HB3 H 1 1.696 0.040 . 2 . . . A 121 ARG HB3 . 17551 1 1365 . 1 1 121 121 ARG C C 13 174.874 0.450 . 1 . . . A 121 ARG C . 17551 1 1366 . 1 1 121 121 ARG CB C 13 34.257 0.450 . 1 . . . A 121 ARG CB . 17551 1 1367 . 1 1 121 121 ARG N N 15 124.124 0.450 . 1 . . . A 121 ARG N . 17551 1 1368 . 1 1 122 122 THR H H 1 9.358 0.040 . 1 . . . A 122 THR H . 17551 1 1369 . 1 1 122 122 THR HA H 1 5.224 0.040 . 1 . . . A 122 THR HA . 17551 1 1370 . 1 1 122 122 THR HB H 1 3.975 0.040 . 1 . . . A 122 THR HB . 17551 1 1371 . 1 1 122 122 THR HG21 H 1 1.103 0.040 . 1 . . . A 122 THR HG21 . 17551 1 1372 . 1 1 122 122 THR HG22 H 1 1.103 0.040 . 1 . . . A 122 THR HG22 . 17551 1 1373 . 1 1 122 122 THR HG23 H 1 1.103 0.040 . 1 . . . A 122 THR HG23 . 17551 1 1374 . 1 1 122 122 THR C C 13 174.321 0.450 . 1 . . . A 122 THR C . 17551 1 1375 . 1 1 122 122 THR CA C 13 62.177 0.450 . 1 . . . A 122 THR CA . 17551 1 1376 . 1 1 122 122 THR CB C 13 69.459 0.450 . 1 . . . A 122 THR CB . 17551 1 1377 . 1 1 122 122 THR CG2 C 13 22.299 0.450 . 1 . . . A 122 THR CG2 . 17551 1 1378 . 1 1 122 122 THR N N 15 122.859 0.450 . 1 . . . A 122 THR N . 17551 1 1379 . 1 1 123 123 SER H H 1 9.749 0.040 . 1 . . . A 123 SER H . 17551 1 1380 . 1 1 123 123 SER HA H 1 5.196 0.040 . 1 . . . A 123 SER HA . 17551 1 1381 . 1 1 123 123 SER HB2 H 1 3.698 0.040 . 2 . . . A 123 SER HB2 . 17551 1 1382 . 1 1 123 123 SER HB3 H 1 3.841 0.040 . 2 . . . A 123 SER HB3 . 17551 1 1383 . 1 1 123 123 SER C C 13 172.464 0.450 . 1 . . . A 123 SER C . 17551 1 1384 . 1 1 123 123 SER CA C 13 57.571 0.450 . 1 . . . A 123 SER CA . 17551 1 1385 . 1 1 123 123 SER CB C 13 65.697 0.450 . 1 . . . A 123 SER CB . 17551 1 1386 . 1 1 123 123 SER N N 15 123.389 0.450 . 1 . . . A 123 SER N . 17551 1 1387 . 1 1 124 124 LYS H H 1 8.808 0.040 . 1 . . . A 124 LYS H . 17551 1 1388 . 1 1 124 124 LYS HA H 1 4.681 0.040 . 1 . . . A 124 LYS HA . 17551 1 1389 . 1 1 124 124 LYS HB2 H 1 1.880 0.040 . 2 . . . A 124 LYS HB2 . 17551 1 1390 . 1 1 124 124 LYS HB3 H 1 2.006 0.040 . 2 . . . A 124 LYS HB3 . 17551 1 1391 . 1 1 124 124 LYS HG2 H 1 1.564 0.040 . 2 . . . A 124 LYS HG2 . 17551 1 1392 . 1 1 124 124 LYS HG3 H 1 1.383 0.040 . 2 . . . A 124 LYS HG3 . 17551 1 1393 . 1 1 124 124 LYS HD2 H 1 1.725 0.040 . 1 . . . A 124 LYS HD2 . 17551 1 1394 . 1 1 124 124 LYS HD3 H 1 1.725 0.040 . 1 . . . A 124 LYS HD3 . 17551 1 1395 . 1 1 124 124 LYS HE2 H 1 2.980 0.040 . 1 . . . A 124 LYS HE2 . 17551 1 1396 . 1 1 124 124 LYS HE3 H 1 2.980 0.040 . 1 . . . A 124 LYS HE3 . 17551 1 1397 . 1 1 124 124 LYS C C 13 175.141 0.450 . 1 . . . A 124 LYS C . 17551 1 1398 . 1 1 124 124 LYS CA C 13 54.444 0.450 . 1 . . . A 124 LYS CA . 17551 1 1399 . 1 1 124 124 LYS CB C 13 33.492 0.450 . 1 . . . A 124 LYS CB . 17551 1 1400 . 1 1 124 124 LYS CG C 13 23.664 0.450 . 1 . . . A 124 LYS CG . 17551 1 1401 . 1 1 124 124 LYS CD C 13 29.005 0.450 . 1 . . . A 124 LYS CD . 17551 1 1402 . 1 1 124 124 LYS N N 15 125.058 0.450 . 1 . . . A 124 LYS N . 17551 1 1403 . 1 1 125 125 LYS H H 1 9.215 0.040 . 1 . . . A 125 LYS H . 17551 1 1404 . 1 1 125 125 LYS HA H 1 4.367 0.040 . 1 . . . A 125 LYS HA . 17551 1 1405 . 1 1 125 125 LYS HB2 H 1 1.871 0.040 . 2 . . . A 125 LYS HB2 . 17551 1 1406 . 1 1 125 125 LYS HB3 H 1 1.691 0.040 . 2 . . . A 125 LYS HB3 . 17551 1 1407 . 1 1 125 125 LYS HG2 H 1 1.209 0.040 . 2 . . . A 125 LYS HG2 . 17551 1 1408 . 1 1 125 125 LYS HG3 H 1 0.930 0.040 . 2 . . . A 125 LYS HG3 . 17551 1 1409 . 1 1 125 125 LYS HD2 H 1 1.620 0.040 . 1 . . . A 125 LYS HD2 . 17551 1 1410 . 1 1 125 125 LYS HD3 H 1 1.620 0.040 . 1 . . . A 125 LYS HD3 . 17551 1 1411 . 1 1 125 125 LYS HE2 H 1 2.971 0.040 . 1 . . . A 125 LYS HE2 . 17551 1 1412 . 1 1 125 125 LYS HE3 H 1 2.971 0.040 . 1 . . . A 125 LYS HE3 . 17551 1 1413 . 1 1 125 125 LYS C C 13 176.828 0.450 . 1 . . . A 125 LYS C . 17551 1 1414 . 1 1 125 125 LYS CA C 13 56.752 0.450 . 1 . . . A 125 LYS CA . 17551 1 1415 . 1 1 125 125 LYS CB C 13 32.912 0.450 . 1 . . . A 125 LYS CB . 17551 1 1416 . 1 1 125 125 LYS CG C 13 25.132 0.450 . 1 . . . A 125 LYS CG . 17551 1 1417 . 1 1 125 125 LYS CD C 13 29.308 0.450 . 1 . . . A 125 LYS CD . 17551 1 1418 . 1 1 125 125 LYS CE C 13 42.172 0.450 . 1 . . . A 125 LYS CE . 17551 1 1419 . 1 1 125 125 LYS N N 15 126.114 0.450 . 1 . . . A 125 LYS N . 17551 1 1420 . 1 1 126 126 ILE H H 1 8.777 0.040 . 1 . . . A 126 ILE H . 17551 1 1421 . 1 1 126 126 ILE HA H 1 4.302 0.040 . 1 . . . A 126 ILE HA . 17551 1 1422 . 1 1 126 126 ILE HB H 1 1.797 0.040 . 1 . . . A 126 ILE HB . 17551 1 1423 . 1 1 126 126 ILE HG12 H 1 1.259 0.040 . 2 . . . A 126 ILE HG12 . 17551 1 1424 . 1 1 126 126 ILE HG13 H 1 0.974 0.040 . 2 . . . A 126 ILE HG13 . 17551 1 1425 . 1 1 126 126 ILE HG21 H 1 0.895 0.040 . 1 . . . A 126 ILE HG21 . 17551 1 1426 . 1 1 126 126 ILE HG22 H 1 0.895 0.040 . 1 . . . A 126 ILE HG22 . 17551 1 1427 . 1 1 126 126 ILE HG23 H 1 0.895 0.040 . 1 . . . A 126 ILE HG23 . 17551 1 1428 . 1 1 126 126 ILE HD11 H 1 0.807 0.040 . 1 . . . A 126 ILE HD11 . 17551 1 1429 . 1 1 126 126 ILE HD12 H 1 0.807 0.040 . 1 . . . A 126 ILE HD12 . 17551 1 1430 . 1 1 126 126 ILE HD13 H 1 0.807 0.040 . 1 . . . A 126 ILE HD13 . 17551 1 1431 . 1 1 126 126 ILE C C 13 175.240 0.450 . 1 . . . A 126 ILE C . 17551 1 1432 . 1 1 126 126 ILE CA C 13 60.067 0.450 . 1 . . . A 126 ILE CA . 17551 1 1433 . 1 1 126 126 ILE CB C 13 38.611 0.450 . 1 . . . A 126 ILE CB . 17551 1 1434 . 1 1 126 126 ILE CG1 C 13 26.247 0.450 . 1 . . . A 126 ILE CG1 . 17551 1 1435 . 1 1 126 126 ILE CG2 C 13 17.516 0.450 . 1 . . . A 126 ILE CG2 . 17551 1 1436 . 1 1 126 126 ILE CD1 C 13 12.784 0.450 . 1 . . . A 126 ILE CD1 . 17551 1 1437 . 1 1 126 126 ILE N N 15 125.207 0.450 . 1 . . . A 126 ILE N . 17551 1 1438 . 1 1 127 127 ALA H H 1 8.196 0.040 . 1 . . . A 127 ALA H . 17551 1 1439 . 1 1 127 127 ALA HA H 1 4.377 0.040 . 1 . . . A 127 ALA HA . 17551 1 1440 . 1 1 127 127 ALA HB1 H 1 1.366 0.040 . 1 . . . A 127 ALA HB1 . 17551 1 1441 . 1 1 127 127 ALA HB2 H 1 1.366 0.040 . 1 . . . A 127 ALA HB2 . 17551 1 1442 . 1 1 127 127 ALA HB3 H 1 1.366 0.040 . 1 . . . A 127 ALA HB3 . 17551 1 1443 . 1 1 127 127 ALA CA C 13 51.557 0.450 . 1 . . . A 127 ALA CA . 17551 1 1444 . 1 1 127 127 ALA CB C 13 19.713 0.450 . 1 . . . A 127 ALA CB . 17551 1 1445 . 1 1 127 127 ALA N N 15 126.609 0.450 . 1 . . . A 127 ALA N . 17551 1 stop_ save_