data_27935 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27935 _Entry.Title ; Backbone 13C, and 15N Chemical Shift Assignments for C3 domain of Adhesin P1. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-06-04 _Entry.Accession_date 2019-06-04 _Entry.Last_release_date 2019-06-04 _Entry.Original_release_date 2019-06-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Gwladys Riviere . L. . . 27935 2 Joanna Long . R. . . 27935 3 Jeannine Brady . L. . . 27935 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Florida' . 27935 2 . 'College of Dentistry, University of Dentistry' . 27935 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27935 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 344 27935 '15N chemical shifts' 117 27935 '1H chemical shifts' 117 27935 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 3 . . 2022-04-04 2019-06-04 update BMRB 'update Polymer_type' 27935 2 . . 2021-08-23 2019-06-04 update BMRB 'update entry citation' 27935 1 . . 2019-12-10 2019-06-04 original author 'original release' 27935 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27935 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31782893 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Characterization of an intermolecular quaternary interaction between discrete segments of the Streptococcus mutans adhesin P1 by NMR Spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full 'The FEBS journal' _Citation.Journal_volume 287 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1742-4658 _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 2597 _Citation.Page_last 2611 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Gwladys Riviere G. . . . 27935 1 2 Emily-Qingqing Peng E. Q. . . 27935 1 3 Albert Brotgandel A. . . . 27935 1 4 Jacob Andring J. T. . . 27935 1 5 Renuk Lakshmanan R. V. . . 27935 1 6 M Agbandje-McKenna M. . . . 27935 1 7 Robert McKenna R. . . . 27935 1 8 'L Jeannine' Brady L. J. . . 27935 1 9 Joanna Long J. R. . . 27935 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Adhesin P1' 27935 1 'C123 domain' 27935 1 'C3 domain' 27935 1 'Quaternary interaction' 27935 1 'Streptoccocus mutans' 27935 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27935 _Assembly.ID 1 _Assembly.Name 'C3 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'C3 monomer' 1 $C3 A . yes native no no . . . 27935 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 4TSH . . . . . . 27935 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Cellular adhesion' 27935 1 'Quaternary interaction with A3VP1 domain' 27935 1 'biofilm-associated amyloid formation' 27935 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_C3 _Entity.Sf_category entity _Entity.Sf_framecode C3 _Entity.Entry_ID 27935 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name C3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MASMTGGQQMGRIQINPKKD VTLTLDPADTNNVDGQTIPL NTVFNYRLIGGIIPANHSEE LFKYNFYDDYDQTGDHYTGQ YKVFAKVDITLKNGVIIKSG TELTQYTTAEVDTTKGAITI KFKEAFLRSVSIDSAFQAES YIQMKRIAVGTFENTYINTV NGVTYSSLEHHHHHH ; _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 175 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 27935 1 2 . ALA . 27935 1 3 . SER . 27935 1 4 . MET . 27935 1 5 . THR . 27935 1 6 . GLY . 27935 1 7 . GLY . 27935 1 8 . GLN . 27935 1 9 . GLN . 27935 1 10 . MET . 27935 1 11 . GLY . 27935 1 12 . ARG . 27935 1 13 . ILE . 27935 1 14 . GLN . 27935 1 15 . ILE . 27935 1 16 . ASN . 27935 1 17 . PRO . 27935 1 18 . LYS . 27935 1 19 . LYS . 27935 1 20 . ASP . 27935 1 21 . VAL . 27935 1 22 . THR . 27935 1 23 . LEU . 27935 1 24 . THR . 27935 1 25 . LEU . 27935 1 26 . ASP . 27935 1 27 . PRO . 27935 1 28 . ALA . 27935 1 29 . ASP . 27935 1 30 . THR . 27935 1 31 . ASN . 27935 1 32 . ASN . 27935 1 33 . VAL . 27935 1 34 . ASP . 27935 1 35 . GLY . 27935 1 36 . GLN . 27935 1 37 . THR . 27935 1 38 . ILE . 27935 1 39 . PRO . 27935 1 40 . LEU . 27935 1 41 . ASN . 27935 1 42 . THR . 27935 1 43 . VAL . 27935 1 44 . PHE . 27935 1 45 . ASN . 27935 1 46 . TYR . 27935 1 47 . ARG . 27935 1 48 . LEU . 27935 1 49 . ILE . 27935 1 50 . GLY . 27935 1 51 . GLY . 27935 1 52 . ILE . 27935 1 53 . ILE . 27935 1 54 . PRO . 27935 1 55 . ALA . 27935 1 56 . ASN . 27935 1 57 . HIS . 27935 1 58 . SER . 27935 1 59 . GLU . 27935 1 60 . GLU . 27935 1 61 . LEU . 27935 1 62 . PHE . 27935 1 63 . LYS . 27935 1 64 . TYR . 27935 1 65 . ASN . 27935 1 66 . PHE . 27935 1 67 . TYR . 27935 1 68 . ASP . 27935 1 69 . ASP . 27935 1 70 . TYR . 27935 1 71 . ASP . 27935 1 72 . GLN . 27935 1 73 . THR . 27935 1 74 . GLY . 27935 1 75 . ASP . 27935 1 76 . HIS . 27935 1 77 . TYR . 27935 1 78 . THR . 27935 1 79 . GLY . 27935 1 80 . GLN . 27935 1 81 . TYR . 27935 1 82 . LYS . 27935 1 83 . VAL . 27935 1 84 . PHE . 27935 1 85 . ALA . 27935 1 86 . LYS . 27935 1 87 . VAL . 27935 1 88 . ASP . 27935 1 89 . ILE . 27935 1 90 . THR . 27935 1 91 . LEU . 27935 1 92 . LYS . 27935 1 93 . ASN . 27935 1 94 . GLY . 27935 1 95 . VAL . 27935 1 96 . ILE . 27935 1 97 . ILE . 27935 1 98 . LYS . 27935 1 99 . SER . 27935 1 100 . GLY . 27935 1 101 . THR . 27935 1 102 . GLU . 27935 1 103 . LEU . 27935 1 104 . THR . 27935 1 105 . GLN . 27935 1 106 . TYR . 27935 1 107 . THR . 27935 1 108 . THR . 27935 1 109 . ALA . 27935 1 110 . GLU . 27935 1 111 . VAL . 27935 1 112 . ASP . 27935 1 113 . THR . 27935 1 114 . THR . 27935 1 115 . LYS . 27935 1 116 . GLY . 27935 1 117 . ALA . 27935 1 118 . ILE . 27935 1 119 . THR . 27935 1 120 . ILE . 27935 1 121 . LYS . 27935 1 122 . PHE . 27935 1 123 . LYS . 27935 1 124 . GLU . 27935 1 125 . ALA . 27935 1 126 . PHE . 27935 1 127 . LEU . 27935 1 128 . ARG . 27935 1 129 . SER . 27935 1 130 . VAL . 27935 1 131 . SER . 27935 1 132 . ILE . 27935 1 133 . ASP . 27935 1 134 . SER . 27935 1 135 . ALA . 27935 1 136 . PHE . 27935 1 137 . GLN . 27935 1 138 . ALA . 27935 1 139 . GLU . 27935 1 140 . SER . 27935 1 141 . TYR . 27935 1 142 . ILE . 27935 1 143 . GLN . 27935 1 144 . MET . 27935 1 145 . LYS . 27935 1 146 . ARG . 27935 1 147 . ILE . 27935 1 148 . ALA . 27935 1 149 . VAL . 27935 1 150 . GLY . 27935 1 151 . THR . 27935 1 152 . PHE . 27935 1 153 . GLU . 27935 1 154 . ASN . 27935 1 155 . THR . 27935 1 156 . TYR . 27935 1 157 . ILE . 27935 1 158 . ASN . 27935 1 159 . THR . 27935 1 160 . VAL . 27935 1 161 . ASN . 27935 1 162 . GLY . 27935 1 163 . VAL . 27935 1 164 . THR . 27935 1 165 . TYR . 27935 1 166 . SER . 27935 1 167 . SER . 27935 1 168 . LEU . 27935 1 169 . GLU . 27935 1 170 . HIS . 27935 1 171 . HIS . 27935 1 172 . HIS . 27935 1 173 . HIS . 27935 1 174 . HIS . 27935 1 175 . HIS . 27935 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 27935 1 . ALA 2 2 27935 1 . SER 3 3 27935 1 . MET 4 4 27935 1 . THR 5 5 27935 1 . GLY 6 6 27935 1 . GLY 7 7 27935 1 . GLN 8 8 27935 1 . GLN 9 9 27935 1 . MET 10 10 27935 1 . GLY 11 11 27935 1 . ARG 12 12 27935 1 . ILE 13 13 27935 1 . GLN 14 14 27935 1 . ILE 15 15 27935 1 . ASN 16 16 27935 1 . PRO 17 17 27935 1 . LYS 18 18 27935 1 . LYS 19 19 27935 1 . ASP 20 20 27935 1 . VAL 21 21 27935 1 . THR 22 22 27935 1 . LEU 23 23 27935 1 . THR 24 24 27935 1 . LEU 25 25 27935 1 . ASP 26 26 27935 1 . PRO 27 27 27935 1 . ALA 28 28 27935 1 . ASP 29 29 27935 1 . THR 30 30 27935 1 . ASN 31 31 27935 1 . ASN 32 32 27935 1 . VAL 33 33 27935 1 . ASP 34 34 27935 1 . GLY 35 35 27935 1 . GLN 36 36 27935 1 . THR 37 37 27935 1 . ILE 38 38 27935 1 . PRO 39 39 27935 1 . LEU 40 40 27935 1 . ASN 41 41 27935 1 . THR 42 42 27935 1 . VAL 43 43 27935 1 . PHE 44 44 27935 1 . ASN 45 45 27935 1 . TYR 46 46 27935 1 . ARG 47 47 27935 1 . LEU 48 48 27935 1 . ILE 49 49 27935 1 . GLY 50 50 27935 1 . GLY 51 51 27935 1 . ILE 52 52 27935 1 . ILE 53 53 27935 1 . PRO 54 54 27935 1 . ALA 55 55 27935 1 . ASN 56 56 27935 1 . HIS 57 57 27935 1 . SER 58 58 27935 1 . GLU 59 59 27935 1 . GLU 60 60 27935 1 . LEU 61 61 27935 1 . PHE 62 62 27935 1 . LYS 63 63 27935 1 . TYR 64 64 27935 1 . ASN 65 65 27935 1 . PHE 66 66 27935 1 . TYR 67 67 27935 1 . ASP 68 68 27935 1 . ASP 69 69 27935 1 . TYR 70 70 27935 1 . ASP 71 71 27935 1 . GLN 72 72 27935 1 . THR 73 73 27935 1 . GLY 74 74 27935 1 . ASP 75 75 27935 1 . HIS 76 76 27935 1 . TYR 77 77 27935 1 . THR 78 78 27935 1 . GLY 79 79 27935 1 . GLN 80 80 27935 1 . TYR 81 81 27935 1 . LYS 82 82 27935 1 . VAL 83 83 27935 1 . PHE 84 84 27935 1 . ALA 85 85 27935 1 . LYS 86 86 27935 1 . VAL 87 87 27935 1 . ASP 88 88 27935 1 . ILE 89 89 27935 1 . THR 90 90 27935 1 . LEU 91 91 27935 1 . LYS 92 92 27935 1 . ASN 93 93 27935 1 . GLY 94 94 27935 1 . VAL 95 95 27935 1 . ILE 96 96 27935 1 . ILE 97 97 27935 1 . LYS 98 98 27935 1 . SER 99 99 27935 1 . GLY 100 100 27935 1 . THR 101 101 27935 1 . GLU 102 102 27935 1 . LEU 103 103 27935 1 . THR 104 104 27935 1 . GLN 105 105 27935 1 . TYR 106 106 27935 1 . THR 107 107 27935 1 . THR 108 108 27935 1 . ALA 109 109 27935 1 . GLU 110 110 27935 1 . VAL 111 111 27935 1 . ASP 112 112 27935 1 . THR 113 113 27935 1 . THR 114 114 27935 1 . LYS 115 115 27935 1 . GLY 116 116 27935 1 . ALA 117 117 27935 1 . ILE 118 118 27935 1 . THR 119 119 27935 1 . ILE 120 120 27935 1 . LYS 121 121 27935 1 . PHE 122 122 27935 1 . LYS 123 123 27935 1 . GLU 124 124 27935 1 . ALA 125 125 27935 1 . PHE 126 126 27935 1 . LEU 127 127 27935 1 . ARG 128 128 27935 1 . SER 129 129 27935 1 . VAL 130 130 27935 1 . SER 131 131 27935 1 . ILE 132 132 27935 1 . ASP 133 133 27935 1 . SER 134 134 27935 1 . ALA 135 135 27935 1 . PHE 136 136 27935 1 . GLN 137 137 27935 1 . ALA 138 138 27935 1 . GLU 139 139 27935 1 . SER 140 140 27935 1 . TYR 141 141 27935 1 . ILE 142 142 27935 1 . GLN 143 143 27935 1 . MET 144 144 27935 1 . LYS 145 145 27935 1 . ARG 146 146 27935 1 . ILE 147 147 27935 1 . ALA 148 148 27935 1 . VAL 149 149 27935 1 . GLY 150 150 27935 1 . THR 151 151 27935 1 . PHE 152 152 27935 1 . GLU 153 153 27935 1 . ASN 154 154 27935 1 . THR 155 155 27935 1 . TYR 156 156 27935 1 . ILE 157 157 27935 1 . ASN 158 158 27935 1 . THR 159 159 27935 1 . VAL 160 160 27935 1 . ASN 161 161 27935 1 . GLY 162 162 27935 1 . VAL 163 163 27935 1 . THR 164 164 27935 1 . TYR 165 165 27935 1 . SER 166 166 27935 1 . SER 167 167 27935 1 . LEU 168 168 27935 1 . GLU 169 169 27935 1 . HIS 170 170 27935 1 . HIS 171 171 27935 1 . HIS 172 172 27935 1 . HIS 173 173 27935 1 . HIS 174 174 27935 1 . HIS 175 175 27935 1 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 27935 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $C3 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 27935 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 27935 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $C3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'pET 23' . . . 27935 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27935 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; [C3]=500 uM 10 mM MES +100 mM NaCl pH5 ; _Sample.Aggregate_sample_number 3 _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 C3 '[U-100% 15N]' . . 1 $C3 . . 200 . . uM . . . . 27935 1 2 C3 '[U-100% 13C; U-100% 15N]' . . 1 $C3 . . 500 . . uM . . . . 27935 1 3 MES 'natural abundance' . . . . . . 10 . . mM . . . . 27935 1 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 27935 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27935 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 27935 1 pH 5 . pH 27935 1 pressure 1 . atm 27935 1 temperature 273 . K 27935 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 27935 _Software.ID 1 _Software.Type . _Software.Name CCPNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27935 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 27935 1 'data analysis' . 27935 1 'peak picking' . 27935 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27935 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Advanced Magnetic Resonance Imaging and Spectroscopy Facility' _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 27935 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'National High Magnetic Field Laboratory' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 27935 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 'Advanced Magnetic Resonance Imaging and Spectroscopy Facility' . . 27935 1 2 spectrometer_2 Bruker Avance . 800 'National High Magnetic Field Laboratory' . . 27935 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 27935 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . . 27935 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . . 27935 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . . 27935 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . . 27935 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . . 27935 1 6 '3D HCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . . 27935 1 7 '3D HN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . . 27935 1 8 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . . 27935 1 9 '3D 1H-15N NOESY-HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . . 27935 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 27935 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water 'methyl carbons' . . . . ppm 4.699 na direct . . . . . . 27935 1 H 1 water protons . . . . ppm 4.699 na direct 1.0 . . . . . 27935 1 N 15 water nitrogen . . . . ppm 4.699 na direct . . . . . . 27935 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 27935 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27935 1 2 '3D HNCO' . . . 27935 1 3 '3D HNCA' . . . 27935 1 4 '3D HNCACB' . . . 27935 1 5 '3D HN(CO)CA' . . . 27935 1 6 '3D HCACO' . . . 27935 1 7 '3D HN(COCA)CB' . . . 27935 1 8 '3D CBCA(CO)NH' . . . 27935 1 9 '3D 1H-15N NOESY-HSQC' . . . 27935 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CCPNMR . . 27935 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 3 3 SER H H 1 8.4951 . . 1 . . . . . 3 S H . 27935 1 2 . 1 . 1 3 3 SER C C 13 174.3470 . . 1 . . . . . 3 S C . 27935 1 3 . 1 . 1 3 3 SER CA C 13 58.2450 . . 1 . . . . . 3 S CA . 27935 1 4 . 1 . 1 3 3 SER CB C 13 63.7961 . . 1 . . . . . 3 S CB . 27935 1 5 . 1 . 1 3 3 SER N N 15 114.9512 . . 1 . . . . . 3 S N . 27935 1 6 . 1 . 1 4 4 MET H H 1 8.5277 . . 1 . . . . . 4 M H . 27935 1 7 . 1 . 1 4 4 MET C C 13 176.4453 . . 1 . . . . . 4 M C . 27935 1 8 . 1 . 1 4 4 MET CA C 13 55.4837 . . 1 . . . . . 4 M CA . 27935 1 9 . 1 . 1 4 4 MET CB C 13 32.9601 . . 1 . . . . . 4 M CB . 27935 1 10 . 1 . 1 4 4 MET N N 15 122.9491 . . 1 . . . . . 4 M N . 27935 1 11 . 1 . 1 5 5 THR H H 1 8.1015 . . 1 . . . . . 5 T H . 27935 1 12 . 1 . 1 5 5 THR C C 13 175.0831 . . 1 . . . . . 5 T C . 27935 1 13 . 1 . 1 5 5 THR CA C 13 61.8681 . . 1 . . . . . 5 T CA . 27935 1 14 . 1 . 1 5 5 THR CB C 13 69.7450 . . 1 . . . . . 5 T CB . 27935 1 15 . 1 . 1 5 5 THR N N 15 114.8371 . . 1 . . . . . 5 T N . 27935 1 16 . 1 . 1 6 6 GLY H H 1 8.3370 . . 1 . . . . . 6 G H . 27935 1 17 . 1 . 1 6 6 GLY C C 13 174.6851 . . 1 . . . . . 6 G C . 27935 1 18 . 1 . 1 6 6 GLY CA C 13 45.4359 . . 1 . . . . . 6 G CA . 27935 1 19 . 1 . 1 6 6 GLY N N 15 111.2915 . . 1 . . . . . 6 G N . 27935 1 20 . 1 . 1 7 7 GLY H H 1 8.1967 . . 1 . . . . . 7 G H . 27935 1 21 . 1 . 1 7 7 GLY C C 13 174.2668 . . 1 . . . . . 7 G C . 27935 1 22 . 1 . 1 7 7 GLY CA C 13 45.2174 . . 1 . . . . . 7 G CA . 27935 1 23 . 1 . 1 7 7 GLY N N 15 108.6221 . . 1 . . . . . 7 G N . 27935 1 24 . 1 . 1 8 8 GLN H H 1 8.1637 . . 1 . . . . . 8 Q H . 27935 1 25 . 1 . 1 8 8 GLN C C 13 176.0124 . . 1 . . . . . 8 Q C . 27935 1 26 . 1 . 1 8 8 GLN CA C 13 55.9070 . . 1 . . . . . 8 Q CA . 27935 1 27 . 1 . 1 8 8 GLN CB C 13 29.2950 . . 1 . . . . . 8 Q CB . 27935 1 28 . 1 . 1 8 8 GLN N N 15 119.7442 . . 1 . . . . . 8 Q N . 27935 1 29 . 1 . 1 9 9 GLN H H 1 8.3471 . . 1 . . . . . 9 Q H . 27935 1 30 . 1 . 1 9 9 GLN C C 13 175.9550 . . 1 . . . . . 9 Q C . 27935 1 31 . 1 . 1 9 9 GLN CA C 13 55.8614 . . 1 . . . . . 9 Q CA . 27935 1 32 . 1 . 1 9 9 GLN CB C 13 29.0636 . . 1 . . . . . 9 Q CB . 27935 1 33 . 1 . 1 9 9 GLN N N 15 121.4383 . . 1 . . . . . 9 Q N . 27935 1 34 . 1 . 1 10 10 MET H H 1 8.2974 . . 1 . . . . . 10 M H . 27935 1 35 . 1 . 1 10 10 MET C C 13 176.5874 . . 1 . . . . . 10 M C . 27935 1 36 . 1 . 1 10 10 MET CA C 13 55.5816 . . 1 . . . . . 10 M CA . 27935 1 37 . 1 . 1 10 10 MET CB C 13 32.6508 . . 1 . . . . . 10 M CB . 27935 1 38 . 1 . 1 10 10 MET N N 15 121.7136 . . 1 . . . . . 10 M N . 27935 1 39 . 1 . 1 11 11 GLY H H 1 8.3078 . . 1 . . . . . 11 G H . 27935 1 40 . 1 . 1 11 11 GLY C C 13 173.5486 . . 1 . . . . . 11 G C . 27935 1 41 . 1 . 1 11 11 GLY CA C 13 45.1678 . . 1 . . . . . 11 G CA . 27935 1 42 . 1 . 1 11 11 GLY N N 15 110.1383 . . 1 . . . . . 11 G N . 27935 1 43 . 1 . 1 12 12 ARG H H 1 7.9068 . . 1 . . . . . 12 R H . 27935 1 44 . 1 . 1 12 12 ARG C C 13 175.6850 . . 1 . . . . . 12 R C . 27935 1 45 . 1 . 1 12 12 ARG CA C 13 55.9343 . . 1 . . . . . 12 R CA . 27935 1 46 . 1 . 1 12 12 ARG CB C 13 30.7795 . . 1 . . . . . 12 R CB . 27935 1 47 . 1 . 1 12 12 ARG N N 15 120.5904 . . 1 . . . . . 12 R N . 27935 1 48 . 1 . 1 13 13 ILE H H 1 8.5115 . . 1 . . . . . 13 I H . 27935 1 49 . 1 . 1 13 13 ILE C C 13 176.4958 . . 1 . . . . . 13 I C . 27935 1 50 . 1 . 1 13 13 ILE CA C 13 60.1211 . . 1 . . . . . 13 I CA . 27935 1 51 . 1 . 1 13 13 ILE CB C 13 38.8465 . . 1 . . . . . 13 I CB . 27935 1 52 . 1 . 1 13 13 ILE N N 15 126.0621 . . 1 . . . . . 13 I N . 27935 1 53 . 1 . 1 14 14 GLN H H 1 8.5634 . . 1 . . . . . 14 Q H . 27935 1 54 . 1 . 1 14 14 GLN C C 13 175.7932 . . 1 . . . . . 14 Q C . 27935 1 55 . 1 . 1 14 14 GLN CA C 13 55.5005 . . 1 . . . . . 14 Q CA . 27935 1 56 . 1 . 1 14 14 GLN CB C 13 29.4706 . . 1 . . . . . 14 Q CB . 27935 1 57 . 1 . 1 14 14 GLN N N 15 127.2937 . . 1 . . . . . 14 Q N . 27935 1 58 . 1 . 1 15 15 ILE H H 1 8.2150 . . 1 . . . . . 15 I H . 27935 1 59 . 1 . 1 15 15 ILE C C 13 176.9479 . . 1 . . . . . 15 I C . 27935 1 60 . 1 . 1 15 15 ILE CA C 13 62.2378 . . 1 . . . . . 15 I CA . 27935 1 61 . 1 . 1 15 15 ILE CB C 13 41.3653 . . 1 . . . . . 15 I CB . 27935 1 62 . 1 . 1 15 15 ILE N N 15 122.9590 . . 1 . . . . . 15 I N . 27935 1 63 . 1 . 1 16 16 ASN H H 1 8.3449 . . 1 . . . . . 16 N H . 27935 1 64 . 1 . 1 16 16 ASN C C 13 176.5616 . . 1 . . . . . 16 N C . 27935 1 65 . 1 . 1 16 16 ASN CA C 13 56.9935 . . 1 . . . . . 16 N CA . 27935 1 66 . 1 . 1 16 16 ASN CB C 13 42.2620 . . 1 . . . . . 16 N CB . 27935 1 67 . 1 . 1 16 16 ASN N N 15 124.2525 . . 1 . . . . . 16 N N . 27935 1 68 . 1 . 1 27 27 PRO C C 13 176.1144 . . 1 . . . . . 27 P C . 27935 1 69 . 1 . 1 27 27 PRO CA C 13 64.2392 . . 1 . . . . . 27 P CA . 27935 1 70 . 1 . 1 27 27 PRO CB C 13 32.5753 . . 1 . . . . . 27 P CB . 27935 1 71 . 1 . 1 28 28 ALA H H 1 8.0876 . . 1 . . . . . 28 A H . 27935 1 72 . 1 . 1 28 28 ALA C C 13 177.4221 . . 1 . . . . . 28 A C . 27935 1 73 . 1 . 1 28 28 ALA CA C 13 52.3944 . . 1 . . . . . 28 A CA . 27935 1 74 . 1 . 1 28 28 ALA CB C 13 19.1572 . . 1 . . . . . 28 A CB . 27935 1 75 . 1 . 1 28 28 ALA N N 15 118.0474 . . 1 . . . . . 28 A N . 27935 1 76 . 1 . 1 29 29 ASP H H 1 7.7917 . . 1 . . . . . 29 D H . 27935 1 77 . 1 . 1 29 29 ASP C C 13 176.1813 . . 1 . . . . . 29 D C . 27935 1 78 . 1 . 1 29 29 ASP CA C 13 53.4835 . . 1 . . . . . 29 D CA . 27935 1 79 . 1 . 1 29 29 ASP CB C 13 41.8715 . . 1 . . . . . 29 D CB . 27935 1 80 . 1 . 1 29 29 ASP N N 15 119.4381 . . 1 . . . . . 29 D N . 27935 1 81 . 1 . 1 30 30 THR H H 1 8.2176 . . 1 . . . . . 30 T H . 27935 1 82 . 1 . 1 30 30 THR C C 13 174.8390 . . 1 . . . . . 30 T C . 27935 1 83 . 1 . 1 30 30 THR CA C 13 62.0986 . . 1 . . . . . 30 T CA . 27935 1 84 . 1 . 1 30 30 THR CB C 13 69.2166 . . 1 . . . . . 30 T CB . 27935 1 85 . 1 . 1 30 30 THR N N 15 114.7902 . . 1 . . . . . 30 T N . 27935 1 86 . 1 . 1 31 31 ASN H H 1 8.3455 . . 1 . . . . . 31 N H . 27935 1 87 . 1 . 1 31 31 ASN C C 13 174.6602 . . 1 . . . . . 31 N C . 27935 1 88 . 1 . 1 31 31 ASN CA C 13 53.3702 . . 1 . . . . . 31 N CA . 27935 1 89 . 1 . 1 31 31 ASN CB C 13 39.3650 . . 1 . . . . . 31 N CB . 27935 1 90 . 1 . 1 31 31 ASN N N 15 120.8656 . . 1 . . . . . 31 N N . 27935 1 91 . 1 . 1 32 32 ASN H H 1 8.3082 . . 1 . . . . . 32 N H . 27935 1 92 . 1 . 1 32 32 ASN C C 13 175.1839 . . 1 . . . . . 32 N C . 27935 1 93 . 1 . 1 32 32 ASN CA C 13 53.3880 . . 1 . . . . . 32 N CA . 27935 1 94 . 1 . 1 32 32 ASN CB C 13 39.0315 . . 1 . . . . . 32 N CB . 27935 1 95 . 1 . 1 32 32 ASN N N 15 119.8784 . . 1 . . . . . 32 N N . 27935 1 96 . 1 . 1 33 33 VAL H H 1 8.1929 . . 1 . . . . . 33 V H . 27935 1 97 . 1 . 1 33 33 VAL C C 13 175.8079 . . 1 . . . . . 33 V C . 27935 1 98 . 1 . 1 33 33 VAL CA C 13 62.1426 . . 1 . . . . . 33 V CA . 27935 1 99 . 1 . 1 33 33 VAL CB C 13 32.7794 . . 1 . . . . . 33 V CB . 27935 1 100 . 1 . 1 33 33 VAL N N 15 120.5677 . . 1 . . . . . 33 V N . 27935 1 101 . 1 . 1 34 34 ASP H H 1 8.3616 . . 1 . . . . . 34 D H . 27935 1 102 . 1 . 1 34 34 ASP C C 13 176.7464 . . 1 . . . . . 34 D C . 27935 1 103 . 1 . 1 34 34 ASP CA C 13 54.5531 . . 1 . . . . . 34 D CA . 27935 1 104 . 1 . 1 34 34 ASP CB C 13 41.2937 . . 1 . . . . . 34 D CB . 27935 1 105 . 1 . 1 34 34 ASP N N 15 124.2171 . . 1 . . . . . 34 D N . 27935 1 106 . 1 . 1 35 35 GLY H H 1 8.3395 . . 1 . . . . . 35 G H . 27935 1 107 . 1 . 1 35 35 GLY C C 13 174.1836 . . 1 . . . . . 35 G C . 27935 1 108 . 1 . 1 35 35 GLY CA C 13 45.3689 . . 1 . . . . . 35 G CA . 27935 1 109 . 1 . 1 35 35 GLY N N 15 109.4808 . . 1 . . . . . 35 G N . 27935 1 110 . 1 . 1 36 36 GLN H H 1 7.9726 . . 1 . . . . . 36 Q H . 27935 1 111 . 1 . 1 36 36 GLN C C 13 175.6082 . . 1 . . . . . 36 Q C . 27935 1 112 . 1 . 1 36 36 GLN CA C 13 55.8790 . . 1 . . . . . 36 Q CA . 27935 1 113 . 1 . 1 36 36 GLN CB C 13 29.9851 . . 1 . . . . . 36 Q CB . 27935 1 114 . 1 . 1 36 36 GLN N N 15 119.8499 . . 1 . . . . . 36 Q N . 27935 1 115 . 1 . 1 51 51 GLY H H 1 8.3136 . . 1 . . . . . 51 G H . 27935 1 116 . 1 . 1 51 51 GLY C C 13 174.37 . . 1 . . . . . 51 G C . 27935 1 117 . 1 . 1 51 51 GLY CA C 13 45.2922 . . 1 . . . . . 51 G CA . 27935 1 118 . 1 . 1 51 51 GLY N N 15 106.0361 . . 1 . . . . . 51 G N . 27935 1 119 . 1 . 1 52 52 ILE H H 1 8.3718 . . 1 . . . . . 52 I H . 27935 1 120 . 1 . 1 52 52 ILE C C 13 175.3813 . . 1 . . . . . 52 I C . 27935 1 121 . 1 . 1 52 52 ILE CA C 13 60.5072 . . 1 . . . . . 52 I CA . 27935 1 122 . 1 . 1 52 52 ILE CB C 13 40.3401 . . 1 . . . . . 52 I CB . 27935 1 123 . 1 . 1 52 52 ILE N N 15 122.2032 . . 1 . . . . . 52 I N . 27935 1 124 . 1 . 1 53 53 ILE H H 1 8.8674 . . 1 . . . . . 53 I H . 27935 1 125 . 1 . 1 53 53 ILE C C 13 173.6810 . . 1 . . . . . 53 I C . 27935 1 126 . 1 . 1 53 53 ILE CA C 13 56.4704 . . 1 . . . . . 53 I CA . 27935 1 127 . 1 . 1 53 53 ILE CB C 13 37.8952 . . 1 . . . . . 53 I CB . 27935 1 128 . 1 . 1 53 53 ILE N N 15 131.8375 . . 1 . . . . . 53 I N . 27935 1 129 . 1 . 1 54 54 PRO C C 13 175.9441 . . 1 . . . . . 54 P C . 27935 1 130 . 1 . 1 54 54 PRO CA C 13 62.0498 . . 1 . . . . . 54 P CA . 27935 1 131 . 1 . 1 54 54 PRO CB C 13 32.8322 . . 1 . . . . . 54 P CB . 27935 1 132 . 1 . 1 55 55 ALA H H 1 8.4374 . . 1 . . . . . 55 A H . 27935 1 133 . 1 . 1 55 55 ALA C C 13 177.7597 . . 1 . . . . . 55 A C . 27935 1 134 . 1 . 1 55 55 ALA CA C 13 52.4903 . . 1 . . . . . 55 A CA . 27935 1 135 . 1 . 1 55 55 ALA CB C 13 18.8756 . . 1 . . . . . 55 A CB . 27935 1 136 . 1 . 1 55 55 ALA N N 15 120.8808 . . 1 . . . . . 55 A N . 27935 1 137 . 1 . 1 56 56 ASN H H 1 8.0274 . . 1 . . . . . 56 N H . 27935 1 138 . 1 . 1 56 56 ASN C C 13 174.7551 . . 1 . . . . . 56 N C . 27935 1 139 . 1 . 1 56 56 ASN CA C 13 54.5659 . . 1 . . . . . 56 N CA . 27935 1 140 . 1 . 1 56 56 ASN CB C 13 36.6168 . . 1 . . . . . 56 N CB . 27935 1 141 . 1 . 1 56 56 ASN N N 15 114.3355 . . 1 . . . . . 56 N N . 27935 1 142 . 1 . 1 57 57 HIS H H 1 7.0825 . . 1 . . . . . 57 H H . 27935 1 143 . 1 . 1 57 57 HIS C C 13 174.5212 . . 1 . . . . . 57 H C . 27935 1 144 . 1 . 1 57 57 HIS CA C 13 55.0998 . . 1 . . . . . 57 H CA . 27935 1 145 . 1 . 1 57 57 HIS CB C 13 27.8919 . . 1 . . . . . 57 H CB . 27935 1 146 . 1 . 1 57 57 HIS N N 15 113.4934 . . 1 . . . . . 57 H N . 27935 1 147 . 1 . 1 58 58 SER H H 1 8.1643 . . 1 . . . . . 58 S H . 27935 1 148 . 1 . 1 58 58 SER C C 13 174.1066 . . 1 . . . . . 58 S C . 27935 1 149 . 1 . 1 58 58 SER CA C 13 60.4511 . . 1 . . . . . 58 S CA . 27935 1 150 . 1 . 1 58 58 SER CB C 13 63.6633 . . 1 . . . . . 58 S CB . 27935 1 151 . 1 . 1 58 58 SER N N 15 113.1793 . . 1 . . . . . 58 S N . 27935 1 152 . 1 . 1 59 59 GLU H H 1 7.9456 . . 1 . . . . . 59 E H . 27935 1 153 . 1 . 1 59 59 GLU C C 13 175.2912 . . 1 . . . . . 59 E C . 27935 1 154 . 1 . 1 59 59 GLU CA C 13 54.7956 . . 1 . . . . . 59 E CA . 27935 1 155 . 1 . 1 59 59 GLU CB C 13 32.1126 . . 1 . . . . . 59 E CB . 27935 1 156 . 1 . 1 59 59 GLU N N 15 120.5283 . . 1 . . . . . 59 E N . 27935 1 157 . 1 . 1 60 60 GLU H H 1 8.3384 . . 1 . . . . . 60 E H . 27935 1 158 . 1 . 1 60 60 GLU C C 13 176.3481 . . 1 . . . . . 60 E C . 27935 1 159 . 1 . 1 60 60 GLU CA C 13 57.0913 . . 1 . . . . . 60 E CA . 27935 1 160 . 1 . 1 60 60 GLU CB C 13 30.1541 . . 1 . . . . . 60 E CB . 27935 1 161 . 1 . 1 60 60 GLU N N 15 121.5920 . . 1 . . . . . 60 E N . 27935 1 162 . 1 . 1 61 61 LEU H H 1 8.4283 . . 1 . . . . . 61 L H . 27935 1 163 . 1 . 1 61 61 LEU C C 13 174.1165 . . 1 . . . . . 61 L C . 27935 1 164 . 1 . 1 61 61 LEU CA C 13 54.5841 . . 1 . . . . . 61 L CA . 27935 1 165 . 1 . 1 61 61 LEU CB C 13 43.1285 . . 1 . . . . . 61 L CB . 27935 1 166 . 1 . 1 61 61 LEU N N 15 125.4596 . . 1 . . . . . 61 L N . 27935 1 167 . 1 . 1 62 62 PHE H H 1 8.6538 . . 1 . . . . . 62 F H . 27935 1 168 . 1 . 1 62 62 PHE C C 13 174.2167 . . 1 . . . . . 62 F C . 27935 1 169 . 1 . 1 62 62 PHE CA C 13 56.4627 . . 1 . . . . . 62 F CA . 27935 1 170 . 1 . 1 62 62 PHE CB C 13 41.3119 . . 1 . . . . . 62 F CB . 27935 1 171 . 1 . 1 62 62 PHE N N 15 116.1460 . . 1 . . . . . 62 F N . 27935 1 172 . 1 . 1 63 63 LYS H H 1 6.9934 . . 1 . . . . . 63 K H . 27935 1 173 . 1 . 1 63 63 LYS C C 13 174.1425 . . 1 . . . . . 63 K C . 27935 1 174 . 1 . 1 63 63 LYS CA C 13 55.8550 . . 1 . . . . . 63 K CA . 27935 1 175 . 1 . 1 63 63 LYS CB C 13 36.1995 . . 1 . . . . . 63 K CB . 27935 1 176 . 1 . 1 63 63 LYS N N 15 123.0272 . . 1 . . . . . 63 K N . 27935 1 177 . 1 . 1 64 64 TYR H H 1 8.8070 . . 1 . . . . . 64 Y H . 27935 1 178 . 1 . 1 64 64 TYR C C 13 173.1603 . . 1 . . . . . 64 Y C . 27935 1 179 . 1 . 1 64 64 TYR CA C 13 58.5543 . . 1 . . . . . 64 Y CA . 27935 1 180 . 1 . 1 64 64 TYR CB C 13 39.3222 . . 1 . . . . . 64 Y CB . 27935 1 181 . 1 . 1 64 64 TYR N N 15 129.6862 . . 1 . . . . . 64 Y N . 27935 1 182 . 1 . 1 65 65 ASN H H 1 8.6336 . . 1 . . . . . 65 N H . 27935 1 183 . 1 . 1 65 65 ASN C C 13 176.1031 . . 1 . . . . . 65 N C . 27935 1 184 . 1 . 1 65 65 ASN CA C 13 50.8624 . . 1 . . . . . 65 N CA . 27935 1 185 . 1 . 1 65 65 ASN CB C 13 41.6139 . . 1 . . . . . 65 N CB . 27935 1 186 . 1 . 1 65 65 ASN N N 15 122.2195 . . 1 . . . . . 65 N N . 27935 1 187 . 1 . 1 66 66 PHE H H 1 9.9806 . . 1 . . . . . 66 F H . 27935 1 188 . 1 . 1 66 66 PHE C C 13 172.8521 . . 1 . . . . . 66 F C . 27935 1 189 . 1 . 1 66 66 PHE CA C 13 56.7448 . . 1 . . . . . 66 F CA . 27935 1 190 . 1 . 1 66 66 PHE CB C 13 42.1981 . . 1 . . . . . 66 F CB . 27935 1 191 . 1 . 1 66 66 PHE N N 15 121.0081 . . 1 . . . . . 66 F N . 27935 1 192 . 1 . 1 67 67 TYR H H 1 9.1360 . . 1 . . . . . 67 Y H . 27935 1 193 . 1 . 1 67 67 TYR C C 13 173.7003 . . 1 . . . . . 67 Y C . 27935 1 194 . 1 . 1 67 67 TYR CA C 13 56.2321 . . 1 . . . . . 67 Y CA . 27935 1 195 . 1 . 1 67 67 TYR CB C 13 40.6466 . . 1 . . . . . 67 Y CB . 27935 1 196 . 1 . 1 67 67 TYR N N 15 124.6279 . . 1 . . . . . 67 Y N . 27935 1 197 . 1 . 1 68 68 ASP H H 1 8.9508 . . 1 . . . . . 68 D H . 27935 1 198 . 1 . 1 68 68 ASP C C 13 175.1372 . . 1 . . . . . 68 D C . 27935 1 199 . 1 . 1 68 68 ASP CA C 13 52.4474 . . 1 . . . . . 68 D CA . 27935 1 200 . 1 . 1 68 68 ASP CB C 13 41.1738 . . 1 . . . . . 68 D CB . 27935 1 201 . 1 . 1 68 68 ASP N N 15 127.1384 . . 1 . . . . . 68 D N . 27935 1 202 . 1 . 1 69 69 ASP H H 1 7.5793 . . 1 . . . . . 69 D H . 27935 1 203 . 1 . 1 69 69 ASP CA C 13 53.6861 . . 1 . . . . . 69 D CA . 27935 1 204 . 1 . 1 69 69 ASP CB C 13 40.1589 . . 1 . . . . . 69 D CB . 27935 1 205 . 1 . 1 69 69 ASP N N 15 122.6827 . . 1 . . . . . 69 D N . 27935 1 206 . 1 . 1 71 71 ASP C C 13 177.2959 . . 1 . . . . . 71 D C . 27935 1 207 . 1 . 1 72 72 GLN H H 1 8.9431 . . 1 . . . . . 72 Q H . 27935 1 208 . 1 . 1 72 72 GLN C C 13 176.6023 . . 1 . . . . . 72 Q C . 27935 1 209 . 1 . 1 72 72 GLN CA C 13 57.3161 . . 1 . . . . . 72 Q CA . 27935 1 210 . 1 . 1 72 72 GLN CB C 13 28.7884 . . 1 . . . . . 72 Q CB . 27935 1 211 . 1 . 1 72 72 GLN N N 15 125.9682 . . 1 . . . . . 72 Q N . 27935 1 212 . 1 . 1 73 73 THR H H 1 8.5381 . . 1 . . . . . 73 T H . 27935 1 213 . 1 . 1 73 73 THR C C 13 174.0634 . . 1 . . . . . 73 T C . 27935 1 214 . 1 . 1 73 73 THR CA C 13 64.0857 . . 1 . . . . . 73 T CA . 27935 1 215 . 1 . 1 73 73 THR CB C 13 68.8176 . . 1 . . . . . 73 T CB . 27935 1 216 . 1 . 1 73 73 THR N N 15 112.7996 . . 1 . . . . . 73 T N . 27935 1 217 . 1 . 1 74 74 GLY H H 1 7.0349 . . 1 . . . . . 74 G H . 27935 1 218 . 1 . 1 74 74 GLY C C 13 171.4198 . . 1 . . . . . 74 G C . 27935 1 219 . 1 . 1 74 74 GLY CA C 13 44.6750 . . 1 . . . . . 74 G CA . 27935 1 220 . 1 . 1 74 74 GLY N N 15 106.7514 . . 1 . . . . . 74 G N . 27935 1 221 . 1 . 1 75 75 ASP H H 1 8.4402 . . 1 . . . . . 75 D H . 27935 1 222 . 1 . 1 75 75 ASP C C 13 172.7411 . . 1 . . . . . 75 D C . 27935 1 223 . 1 . 1 75 75 ASP CA C 13 53.4962 . . 1 . . . . . 75 D CA . 27935 1 224 . 1 . 1 75 75 ASP CB C 13 44.1654 . . 1 . . . . . 75 D CB . 27935 1 225 . 1 . 1 75 75 ASP N N 15 123.1103 . . 1 . . . . . 75 D N . 27935 1 226 . 1 . 1 76 76 HIS H H 1 8.6646 . . 1 . . . . . 76 H H . 27935 1 227 . 1 . 1 76 76 HIS C C 13 174.0024 . . 1 . . . . . 76 H C . 27935 1 228 . 1 . 1 76 76 HIS CA C 13 53.2959 . . 1 . . . . . 76 H CA . 27935 1 229 . 1 . 1 76 76 HIS CB C 13 31.6587 . . 1 . . . . . 76 H CB . 27935 1 230 . 1 . 1 76 76 HIS N N 15 118.5100 . . 1 . . . . . 76 H N . 27935 1 231 . 1 . 1 77 77 TYR H H 1 7.4531 . . 1 . . . . . 77 Y H . 27935 1 232 . 1 . 1 77 77 TYR CA C 13 56.9191 . . 1 . . . . . 77 Y CA . 27935 1 233 . 1 . 1 77 77 TYR N N 15 128.4435 . . 1 . . . . . 77 Y N . 27935 1 234 . 1 . 1 78 78 THR C C 13 174.5746 . . 1 . . . . . 78 T C . 27935 1 235 . 1 . 1 78 78 THR CA C 13 62.0937 . . 1 . . . . . 78 T CA . 27935 1 236 . 1 . 1 78 78 THR CB C 13 69.9091 . . 1 . . . . . 78 T CB . 27935 1 237 . 1 . 1 79 79 GLY H H 1 8.5006 . . 1 . . . . . 79 G H . 27935 1 238 . 1 . 1 79 79 GLY C C 13 172.6884 . . 1 . . . . . 79 G C . 27935 1 239 . 1 . 1 79 79 GLY CA C 13 45.5210 . . 1 . . . . . 79 G CA . 27935 1 240 . 1 . 1 79 79 GLY N N 15 111.9173 . . 1 . . . . . 79 G N . 27935 1 241 . 1 . 1 80 80 GLN H H 1 6.5618 . . 1 . . . . . 80 Q H . 27935 1 242 . 1 . 1 80 80 GLN C C 13 172.0680 . . 1 . . . . . 80 Q C . 27935 1 243 . 1 . 1 80 80 GLN CA C 13 54.3672 . . 1 . . . . . 80 Q CA . 27935 1 244 . 1 . 1 80 80 GLN CB C 13 31.4273 . . 1 . . . . . 80 Q CB . 27935 1 245 . 1 . 1 80 80 GLN N N 15 117.3349 . . 1 . . . . . 80 Q N . 27935 1 246 . 1 . 1 81 81 TYR H H 1 7.4219 . . 1 . . . . . 81 Y H . 27935 1 247 . 1 . 1 81 81 TYR C C 13 173.1038 . . 1 . . . . . 81 Y C . 27935 1 248 . 1 . 1 81 81 TYR CA C 13 55.7874 . . 1 . . . . . 81 Y CA . 27935 1 249 . 1 . 1 81 81 TYR CB C 13 41.5563 . . 1 . . . . . 81 Y CB . 27935 1 250 . 1 . 1 81 81 TYR N N 15 119.1894 . . 1 . . . . . 81 Y N . 27935 1 251 . 1 . 1 82 82 LYS H H 1 8.6978 . . 1 . . . . . 82 K H . 27935 1 252 . 1 . 1 82 82 LYS C C 13 175.0521 . . 1 . . . . . 82 K C . 27935 1 253 . 1 . 1 82 82 LYS CA C 13 55.4343 . . 1 . . . . . 82 K CA . 27935 1 254 . 1 . 1 82 82 LYS N N 15 118.1577 . . 1 . . . . . 82 K N . 27935 1 255 . 1 . 1 83 83 VAL H H 1 7.9663 . . 1 . . . . . 83 V H . 27935 1 256 . 1 . 1 83 83 VAL C C 13 174.5456 . . 1 . . . . . 83 V C . 27935 1 257 . 1 . 1 83 83 VAL CA C 13 60.3380 . . 1 . . . . . 83 V CA . 27935 1 258 . 1 . 1 83 83 VAL CB C 13 35.3676 . . 1 . . . . . 83 V CB . 27935 1 259 . 1 . 1 83 83 VAL N N 15 121.2276 . . 1 . . . . . 83 V N . 27935 1 260 . 1 . 1 84 84 PHE H H 1 9.2952 . . 1 . . . . . 84 F H . 27935 1 261 . 1 . 1 84 84 PHE C C 13 175.7479 . . 1 . . . . . 84 F C . 27935 1 262 . 1 . 1 84 84 PHE CA C 13 56.7008 . . 1 . . . . . 84 F CA . 27935 1 263 . 1 . 1 84 84 PHE CB C 13 44.3903 . . 1 . . . . . 84 F CB . 27935 1 264 . 1 . 1 84 84 PHE N N 15 122.9174 . . 1 . . . . . 84 F N . 27935 1 265 . 1 . 1 85 85 ALA H H 1 8.7922 . . 1 . . . . . 85 A H . 27935 1 266 . 1 . 1 85 85 ALA C C 13 178.4793 . . 1 . . . . . 85 A C . 27935 1 267 . 1 . 1 85 85 ALA CA C 13 52.6905 . . 1 . . . . . 85 A CA . 27935 1 268 . 1 . 1 85 85 ALA CB C 13 19.1893 . . 1 . . . . . 85 A CB . 27935 1 269 . 1 . 1 85 85 ALA N N 15 123.4060 . . 1 . . . . . 85 A N . 27935 1 270 . 1 . 1 86 86 LYS H H 1 8.3365 . . 1 . . . . . 86 K H . 27935 1 271 . 1 . 1 86 86 LYS C C 13 174.0916 . . 1 . . . . . 86 K C . 27935 1 272 . 1 . 1 86 86 LYS CA C 13 55.6512 . . 1 . . . . . 86 K CA . 27935 1 273 . 1 . 1 86 86 LYS CB C 13 35.0636 . . 1 . . . . . 86 K CB . 27935 1 274 . 1 . 1 86 86 LYS N N 15 125.8643 . . 1 . . . . . 86 K N . 27935 1 275 . 1 . 1 87 87 VAL H H 1 7.1568 . . 1 . . . . . 87 V H . 27935 1 276 . 1 . 1 87 87 VAL C C 13 173.4904 . . 1 . . . . . 87 V C . 27935 1 277 . 1 . 1 87 87 VAL CA C 13 58.0401 . . 1 . . . . . 87 V CA . 27935 1 278 . 1 . 1 87 87 VAL CB C 13 35.7814 . . 1 . . . . . 87 V CB . 27935 1 279 . 1 . 1 87 87 VAL N N 15 109.8688 . . 1 . . . . . 87 V N . 27935 1 280 . 1 . 1 88 88 ASP H H 1 8.0261 . . 1 . . . . . 88 D H . 27935 1 281 . 1 . 1 88 88 ASP C C 13 176.2741 . . 1 . . . . . 88 D C . 27935 1 282 . 1 . 1 88 88 ASP CA C 13 54.1675 . . 1 . . . . . 88 D CA . 27935 1 283 . 1 . 1 88 88 ASP CB C 13 39.9330 . . 1 . . . . . 88 D CB . 27935 1 284 . 1 . 1 88 88 ASP N N 15 118.8953 . . 1 . . . . . 88 D N . 27935 1 285 . 1 . 1 89 89 ILE H H 1 9.1927 . . 1 . . . . . 89 I H . 27935 1 286 . 1 . 1 89 89 ILE C C 13 174.6500 . . 1 . . . . . 89 I C . 27935 1 287 . 1 . 1 89 89 ILE CA C 13 60.2136 . . 1 . . . . . 89 I CA . 27935 1 288 . 1 . 1 89 89 ILE CB C 13 42.7482 . . 1 . . . . . 89 I CB . 27935 1 289 . 1 . 1 89 89 ILE N N 15 126.2781 . . 1 . . . . . 89 I N . 27935 1 290 . 1 . 1 90 90 THR H H 1 9.1352 . . 1 . . . . . 90 T H . 27935 1 291 . 1 . 1 90 90 THR C C 13 174.0795 . . 1 . . . . . 90 T C . 27935 1 292 . 1 . 1 90 90 THR CA C 13 61.7936 . . 1 . . . . . 90 T CA . 27935 1 293 . 1 . 1 90 90 THR CB C 13 70.0684 . . 1 . . . . . 90 T CB . 27935 1 294 . 1 . 1 90 90 THR N N 15 124.1938 . . 1 . . . . . 90 T N . 27935 1 295 . 1 . 1 91 91 LEU H H 1 9.0277 . . 1 . . . . . 91 L H . 27935 1 296 . 1 . 1 91 91 LEU C C 13 180.2463 . . 1 . . . . . 91 L C . 27935 1 297 . 1 . 1 91 91 LEU CA C 13 53.9687 . . 1 . . . . . 91 L CA . 27935 1 298 . 1 . 1 91 91 LEU CB C 13 41.4371 . . 1 . . . . . 91 L CB . 27935 1 299 . 1 . 1 91 91 LEU N N 15 125.4450 . . 1 . . . . . 91 L N . 27935 1 300 . 1 . 1 92 92 LYS H H 1 9.0787 . . 1 . . . . . 92 K H . 27935 1 301 . 1 . 1 92 92 LYS C C 13 176.8269 . . 1 . . . . . 92 K C . 27935 1 302 . 1 . 1 92 92 LYS CA C 13 60.1364 . . 1 . . . . . 92 K CA . 27935 1 303 . 1 . 1 92 92 LYS CB C 13 33.1564 . . 1 . . . . . 92 K CB . 27935 1 304 . 1 . 1 92 92 LYS N N 15 122.0179 . . 1 . . . . . 92 K N . 27935 1 305 . 1 . 1 93 93 ASN H H 1 7.6155 . . 1 . . . . . 93 N H . 27935 1 306 . 1 . 1 93 93 ASN C C 13 176.5752 . . 1 . . . . . 93 N C . 27935 1 307 . 1 . 1 93 93 ASN CA C 13 52.4008 . . 1 . . . . . 93 N CA . 27935 1 308 . 1 . 1 93 93 ASN CB C 13 37.0328 . . 1 . . . . . 93 N CB . 27935 1 309 . 1 . 1 93 93 ASN N N 15 113.9112 . . 1 . . . . . 93 N N . 27935 1 310 . 1 . 1 94 94 GLY H H 1 7.9619 . . 1 . . . . . 94 G H . 27935 1 311 . 1 . 1 94 94 GLY C C 13 174.3106 . . 1 . . . . . 94 G C . 27935 1 312 . 1 . 1 94 94 GLY CA C 13 44.9301 . . 1 . . . . . 94 G CA . 27935 1 313 . 1 . 1 94 94 GLY N N 15 108.2136 . . 1 . . . . . 94 G N . 27935 1 314 . 1 . 1 95 95 VAL H H 1 7.4865 . . 1 . . . . . 95 V H . 27935 1 315 . 1 . 1 95 95 VAL C C 13 174.0333 . . 1 . . . . . 95 V C . 27935 1 316 . 1 . 1 95 95 VAL CA C 13 64.1646 . . 1 . . . . . 95 V CA . 27935 1 317 . 1 . 1 95 95 VAL CB C 13 32.1403 . . 1 . . . . . 95 V CB . 27935 1 318 . 1 . 1 95 95 VAL N N 15 123.2640 . . 1 . . . . . 95 V N . 27935 1 319 . 1 . 1 96 96 ILE H H 1 8.0084 . . 1 . . . . . 96 I H . 27935 1 320 . 1 . 1 96 96 ILE C C 13 176.9199 . . 1 . . . . . 96 I C . 27935 1 321 . 1 . 1 96 96 ILE CA C 13 59.7360 . . 1 . . . . . 96 I CA . 27935 1 322 . 1 . 1 96 96 ILE CB C 13 40.0476 . . 1 . . . . . 96 I CB . 27935 1 323 . 1 . 1 96 96 ILE N N 15 125.2525 . . 1 . . . . . 96 I N . 27935 1 324 . 1 . 1 97 97 ILE H H 1 9.7183 . . 1 . . . . . 97 I H . 27935 1 325 . 1 . 1 97 97 ILE C C 13 174.9185 . . 1 . . . . . 97 I C . 27935 1 326 . 1 . 1 97 97 ILE CA C 13 60.2345 . . 1 . . . . . 97 I CA . 27935 1 327 . 1 . 1 97 97 ILE CB C 13 38.8733 . . 1 . . . . . 97 I CB . 27935 1 328 . 1 . 1 97 97 ILE N N 15 131.4247 . . 1 . . . . . 97 I N . 27935 1 329 . 1 . 1 98 98 LYS H H 1 8.4235 . . 1 . . . . . 98 K H . 27935 1 330 . 1 . 1 98 98 LYS C C 13 178.5706 . . 1 . . . . . 98 K C . 27935 1 331 . 1 . 1 98 98 LYS CA C 13 55.4895 . . 1 . . . . . 98 K CA . 27935 1 332 . 1 . 1 98 98 LYS CB C 13 32.3559 . . 1 . . . . . 98 K CB . 27935 1 333 . 1 . 1 98 98 LYS N N 15 125.4664 . . 1 . . . . . 98 K N . 27935 1 334 . 1 . 1 99 99 SER H H 1 9.3885 . . 1 . . . . . 99 S H . 27935 1 335 . 1 . 1 99 99 SER C C 13 175.0783 . . 1 . . . . . 99 S C . 27935 1 336 . 1 . 1 99 99 SER CA C 13 60.4708 . . 1 . . . . . 99 S CA . 27935 1 337 . 1 . 1 99 99 SER CB C 13 62.6533 . . 1 . . . . . 99 S CB . 27935 1 338 . 1 . 1 99 99 SER N N 15 118.6184 . . 1 . . . . . 99 S N . 27935 1 339 . 1 . 1 100 100 GLY H H 1 8.3295 . . 1 . . . . . 100 G H . 27935 1 340 . 1 . 1 100 100 GLY C C 13 174.9107 . . 1 . . . . . 100 G C . 27935 1 341 . 1 . 1 100 100 GLY CA C 13 44.6752 . . 1 . . . . . 100 G CA . 27935 1 342 . 1 . 1 100 100 GLY N N 15 114.1297 . . 1 . . . . . 100 G N . 27935 1 343 . 1 . 1 101 101 THR H H 1 7.8658 . . 1 . . . . . 101 T H . 27935 1 344 . 1 . 1 101 101 THR C C 13 174.0165 . . 1 . . . . . 101 T C . 27935 1 345 . 1 . 1 101 101 THR CA C 13 64.5582 . . 1 . . . . . 101 T CA . 27935 1 346 . 1 . 1 101 101 THR CB C 13 69.3713 . . 1 . . . . . 101 T CB . 27935 1 347 . 1 . 1 101 101 THR N N 15 117.5530 . . 1 . . . . . 101 T N . 27935 1 348 . 1 . 1 102 102 GLU H H 1 9.2341 . . 1 . . . . . 102 E H . 27935 1 349 . 1 . 1 102 102 GLU C C 13 175.6274 . . 1 . . . . . 102 E C . 27935 1 350 . 1 . 1 102 102 GLU CA C 13 58.0673 . . 1 . . . . . 102 E CA . 27935 1 351 . 1 . 1 102 102 GLU CB C 13 28.8043 . . 1 . . . . . 102 E CB . 27935 1 352 . 1 . 1 102 102 GLU N N 15 128.8019 . . 1 . . . . . 102 E N . 27935 1 353 . 1 . 1 103 103 LEU H H 1 8.9011 . . 1 . . . . . 103 L H . 27935 1 354 . 1 . 1 103 103 LEU C C 13 176.2878 . . 1 . . . . . 103 L C . 27935 1 355 . 1 . 1 103 103 LEU CA C 13 52.9742 . . 1 . . . . . 103 L CA . 27935 1 356 . 1 . 1 103 103 LEU CB C 13 44.8187 . . 1 . . . . . 103 L CB . 27935 1 357 . 1 . 1 103 103 LEU N N 15 123.7382 . . 1 . . . . . 103 L N . 27935 1 358 . 1 . 1 104 104 THR H H 1 7.5039 . . 1 . . . . . 104 T H . 27935 1 359 . 1 . 1 104 104 THR C C 13 175.9572 . . 1 . . . . . 104 T C . 27935 1 360 . 1 . 1 104 104 THR CA C 13 65.9141 . . 1 . . . . . 104 T CA . 27935 1 361 . 1 . 1 104 104 THR CB C 13 68.7531 . . 1 . . . . . 104 T CB . 27935 1 362 . 1 . 1 104 104 THR N N 15 118.0496 . . 1 . . . . . 104 T N . 27935 1 363 . 1 . 1 105 105 GLN H H 1 9.5275 . . 1 . . . . . 105 Q H . 27935 1 364 . 1 . 1 105 105 GLN C C 13 175.5568 . . 1 . . . . . 105 Q C . 27935 1 365 . 1 . 1 105 105 GLN CA C 13 57.8108 . . 1 . . . . . 105 Q CA . 27935 1 366 . 1 . 1 105 105 GLN CB C 13 26.8209 . . 1 . . . . . 105 Q CB . 27935 1 367 . 1 . 1 105 105 GLN N N 15 119.7296 . . 1 . . . . . 105 Q N . 27935 1 368 . 1 . 1 106 106 TYR H H 1 7.8771 . . 1 . . . . . 106 Y H . 27935 1 369 . 1 . 1 106 106 TYR C C 13 173.4718 . . 1 . . . . . 106 Y C . 27935 1 370 . 1 . 1 106 106 TYR CA C 13 56.8025 . . 1 . . . . . 106 Y CA . 27935 1 371 . 1 . 1 106 106 TYR CB C 13 37.5381 . . 1 . . . . . 106 Y CB . 27935 1 372 . 1 . 1 106 106 TYR N N 15 121.1194 . . 1 . . . . . 106 Y N . 27935 1 373 . 1 . 1 107 107 THR H H 1 7.6300 . . 1 . . . . . 107 T H . 27935 1 374 . 1 . 1 107 107 THR C C 13 172.7455 . . 1 . . . . . 107 T C . 27935 1 375 . 1 . 1 107 107 THR CA C 13 59.4668 . . 1 . . . . . 107 T CA . 27935 1 376 . 1 . 1 107 107 THR CB C 13 74.0585 . . 1 . . . . . 107 T CB . 27935 1 377 . 1 . 1 107 107 THR N N 15 108.8400 . . 1 . . . . . 107 T N . 27935 1 378 . 1 . 1 108 108 THR H H 1 8.5989 . . 1 . . . . . 108 T H . 27935 1 379 . 1 . 1 108 108 THR C C 13 172.2641 . . 1 . . . . . 108 T C . 27935 1 380 . 1 . 1 108 108 THR CA C 13 60.4156 . . 1 . . . . . 108 T CA . 27935 1 381 . 1 . 1 108 108 THR CB C 13 71.8023 . . 1 . . . . . 108 T CB . 27935 1 382 . 1 . 1 108 108 THR N N 15 109.9579 . . 1 . . . . . 108 T N . 27935 1 383 . 1 . 1 109 109 ALA H H 1 8.3726 . . 1 . . . . . 109 A H . 27935 1 384 . 1 . 1 109 109 ALA C C 13 177.0718 . . 1 . . . . . 109 A C . 27935 1 385 . 1 . 1 109 109 ALA CA C 13 50.5451 . . 1 . . . . . 109 A CA . 27935 1 386 . 1 . 1 109 109 ALA CB C 13 22.7340 . . 1 . . . . . 109 A CB . 27935 1 387 . 1 . 1 109 109 ALA N N 15 121.1350 . . 1 . . . . . 109 A N . 27935 1 388 . 1 . 1 110 110 GLU H H 1 8.6853 . . 1 . . . . . 110 E H . 27935 1 389 . 1 . 1 110 110 GLU C C 13 174.8617 . . 1 . . . . . 110 E C . 27935 1 390 . 1 . 1 110 110 GLU CA C 13 54.6837 . . 1 . . . . . 110 E CA . 27935 1 391 . 1 . 1 110 110 GLU CB C 13 32.6393 . . 1 . . . . . 110 E CB . 27935 1 392 . 1 . 1 110 110 GLU N N 15 122.1114 . . 1 . . . . . 110 E N . 27935 1 393 . 1 . 1 111 111 VAL H H 1 8.7858 . . 1 . . . . . 111 V H . 27935 1 394 . 1 . 1 111 111 VAL C C 13 174.7800 . . 1 . . . . . 111 V C . 27935 1 395 . 1 . 1 111 111 VAL CA C 13 61.2131 . . 1 . . . . . 111 V CA . 27935 1 396 . 1 . 1 111 111 VAL CB C 13 34.3710 . . 1 . . . . . 111 V CB . 27935 1 397 . 1 . 1 111 111 VAL N N 15 125.1143 . . 1 . . . . . 111 V N . 27935 1 398 . 1 . 1 112 112 ASP H H 1 8.9307 . . 1 . . . . . 112 D H . 27935 1 399 . 1 . 1 112 112 ASP C C 13 177.8520 . . 1 . . . . . 112 D C . 27935 1 400 . 1 . 1 112 112 ASP CA C 13 52.1964 . . 1 . . . . . 112 D CA . 27935 1 401 . 1 . 1 112 112 ASP CB C 13 41.8868 . . 1 . . . . . 112 D CB . 27935 1 402 . 1 . 1 112 112 ASP N N 15 127.4206 . . 1 . . . . . 112 D N . 27935 1 403 . 1 . 1 113 113 THR H H 1 8.8447 . . 1 . . . . . 113 T H . 27935 1 404 . 1 . 1 113 113 THR C C 13 176.0196 . . 1 . . . . . 113 T C . 27935 1 405 . 1 . 1 113 113 THR CA C 13 63.5369 . . 1 . . . . . 113 T CA . 27935 1 406 . 1 . 1 113 113 THR CB C 13 68.5150 . . 1 . . . . . 113 T CB . 27935 1 407 . 1 . 1 113 113 THR N N 15 117.1593 . . 1 . . . . . 113 T N . 27935 1 408 . 1 . 1 114 114 THR H H 1 8.3728 . . 1 . . . . . 114 T H . 27935 1 409 . 1 . 1 114 114 THR C C 13 175.7203 . . 1 . . . . . 114 T C . 27935 1 410 . 1 . 1 114 114 THR CA C 13 65.3912 . . 1 . . . . . 114 T CA . 27935 1 411 . 1 . 1 114 114 THR CB C 13 68.3263 . . 1 . . . . . 114 T CB . 27935 1 412 . 1 . 1 114 114 THR N N 15 119.8225 . . 1 . . . . . 114 T N . 27935 1 413 . 1 . 1 115 115 LYS H H 1 7.6881 . . 1 . . . . . 115 K H . 27935 1 414 . 1 . 1 115 115 LYS C C 13 177.2886 . . 1 . . . . . 115 K C . 27935 1 415 . 1 . 1 115 115 LYS CA C 13 55.9993 . . 1 . . . . . 115 K CA . 27935 1 416 . 1 . 1 115 115 LYS CB C 13 33.6488 . . 1 . . . . . 115 K CB . 27935 1 417 . 1 . 1 115 115 LYS N N 15 119.8142 . . 1 . . . . . 115 K N . 27935 1 418 . 1 . 1 116 116 GLY H H 1 7.3665 . . 1 . . . . . 116 G H . 27935 1 419 . 1 . 1 116 116 GLY C C 13 171.0126 . . 1 . . . . . 116 G C . 27935 1 420 . 1 . 1 116 116 GLY CA C 13 46.6933 . . 1 . . . . . 116 G CA . 27935 1 421 . 1 . 1 116 116 GLY N N 15 109.1313 . . 1 . . . . . 116 G N . 27935 1 422 . 1 . 1 117 117 ALA H H 1 7.7597 . . 1 . . . . . 117 A H . 27935 1 423 . 1 . 1 117 117 ALA C C 13 175.4322 . . 1 . . . . . 117 A C . 27935 1 424 . 1 . 1 117 117 ALA CA C 13 50.9480 . . 1 . . . . . 117 A CA . 27935 1 425 . 1 . 1 117 117 ALA CB C 13 21.7784 . . 1 . . . . . 117 A CB . 27935 1 426 . 1 . 1 117 117 ALA N N 15 121.4401 . . 1 . . . . . 117 A N . 27935 1 427 . 1 . 1 118 118 ILE H H 1 8.7869 . . 1 . . . . . 118 I H . 27935 1 428 . 1 . 1 118 118 ILE C C 13 177.1718 . . 1 . . . . . 118 I C . 27935 1 429 . 1 . 1 118 118 ILE CA C 13 58.9879 . . 1 . . . . . 118 I CA . 27935 1 430 . 1 . 1 118 118 ILE CB C 13 42.5367 . . 1 . . . . . 118 I CB . 27935 1 431 . 1 . 1 118 118 ILE N N 15 122.0498 . . 1 . . . . . 118 I N . 27935 1 432 . 1 . 1 119 119 THR H H 1 8.6043 . . 1 . . . . . 119 T H . 27935 1 433 . 1 . 1 119 119 THR C C 13 174.0042 . . 1 . . . . . 119 T C . 27935 1 434 . 1 . 1 119 119 THR CA C 13 61.4140 . . 1 . . . . . 119 T CA . 27935 1 435 . 1 . 1 119 119 THR CB C 13 69.8243 . . 1 . . . . . 119 T CB . 27935 1 436 . 1 . 1 119 119 THR N N 15 121.9655 . . 1 . . . . . 119 T N . 27935 1 437 . 1 . 1 120 120 ILE H H 1 9.5208 . . 1 . . . . . 120 I H . 27935 1 438 . 1 . 1 120 120 ILE C C 13 175.0466 . . 1 . . . . . 120 I C . 27935 1 439 . 1 . 1 120 120 ILE CA C 13 60.0249 . . 1 . . . . . 120 I CA . 27935 1 440 . 1 . 1 120 120 ILE CB C 13 40.6147 . . 1 . . . . . 120 I CB . 27935 1 441 . 1 . 1 120 120 ILE N N 15 128.8137 . . 1 . . . . . 120 I N . 27935 1 442 . 1 . 1 121 121 LYS H H 1 8.9520 . . 1 . . . . . 121 K H . 27935 1 443 . 1 . 1 121 121 LYS C C 13 178.0641 . . 1 . . . . . 121 K C . 27935 1 444 . 1 . 1 121 121 LYS CA C 13 54.4357 . . 1 . . . . . 121 K CA . 27935 1 445 . 1 . 1 121 121 LYS CB C 13 35.8361 . . 1 . . . . . 121 K CB . 27935 1 446 . 1 . 1 121 121 LYS N N 15 125.9473 . . 1 . . . . . 121 K N . 27935 1 447 . 1 . 1 122 122 PHE H H 1 8.0325 . . 1 . . . . . 122 F H . 27935 1 448 . 1 . 1 122 122 PHE C C 13 177.7432 . . 1 . . . . . 122 F C . 27935 1 449 . 1 . 1 122 122 PHE CA C 13 60.1100 . . 1 . . . . . 122 F CA . 27935 1 450 . 1 . 1 122 122 PHE CB C 13 40.4978 . . 1 . . . . . 122 F CB . 27935 1 451 . 1 . 1 122 122 PHE N N 15 120.6816 . . 1 . . . . . 122 F N . 27935 1 452 . 1 . 1 123 123 LYS H H 1 9.0669 . . 1 . . . . . 123 K H . 27935 1 453 . 1 . 1 123 123 LYS C C 13 177.8512 . . 1 . . . . . 123 K C . 27935 1 454 . 1 . 1 123 123 LYS CA C 13 57.1286 . . 1 . . . . . 123 K CA . 27935 1 455 . 1 . 1 123 123 LYS CB C 13 33.0577 . . 1 . . . . . 123 K CB . 27935 1 456 . 1 . 1 123 123 LYS N N 15 123.0142 . . 1 . . . . . 123 K N . 27935 1 457 . 1 . 1 124 124 GLU H H 1 9.1139 . . 1 . . . . . 124 E H . 27935 1 458 . 1 . 1 124 124 GLU C C 13 177.8383 . . 1 . . . . . 124 E C . 27935 1 459 . 1 . 1 124 124 GLU CA C 13 60.4809 . . 1 . . . . . 124 E CA . 27935 1 460 . 1 . 1 124 124 GLU CB C 13 29.6492 . . 1 . . . . . 124 E CB . 27935 1 461 . 1 . 1 124 124 GLU N N 15 128.7807 . . 1 . . . . . 124 E N . 27935 1 462 . 1 . 1 125 125 ALA H H 1 8.8703 . . 1 . . . . . 125 A H . 27935 1 463 . 1 . 1 125 125 ALA C C 13 180.5955 . . 1 . . . . . 125 A C . 27935 1 464 . 1 . 1 125 125 ALA CA C 13 55.1021 . . 1 . . . . . 125 A CA . 27935 1 465 . 1 . 1 125 125 ALA CB C 13 18.1316 . . 1 . . . . . 125 A CB . 27935 1 466 . 1 . 1 125 125 ALA N N 15 117.9892 . . 1 . . . . . 125 A N . 27935 1 467 . 1 . 1 126 126 PHE H H 1 6.8660 . . 1 . . . . . 126 F H . 27935 1 468 . 1 . 1 126 126 PHE C C 13 178.3354 . . 1 . . . . . 126 F C . 27935 1 469 . 1 . 1 126 126 PHE CA C 13 60.3516 . . 1 . . . . . 126 F CA . 27935 1 470 . 1 . 1 126 126 PHE CB C 13 39.0837 . . 1 . . . . . 126 F CB . 27935 1 471 . 1 . 1 126 126 PHE N N 15 115.1024 . . 1 . . . . . 126 F N . 27935 1 472 . 1 . 1 127 127 LEU H H 1 7.4823 . . 1 . . . . . 127 L H . 27935 1 473 . 1 . 1 127 127 LEU C C 13 179.2582 . . 1 . . . . . 127 L C . 27935 1 474 . 1 . 1 127 127 LEU CA C 13 57.6038 . . 1 . . . . . 127 L CA . 27935 1 475 . 1 . 1 127 127 LEU CB C 13 40.3299 . . 1 . . . . . 127 L CB . 27935 1 476 . 1 . 1 127 127 LEU N N 15 121.0366 . . 1 . . . . . 127 L N . 27935 1 477 . 1 . 1 128 128 ARG H H 1 8.3618 . . 1 . . . . . 128 R H . 27935 1 478 . 1 . 1 128 128 ARG C C 13 175.9642 . . 1 . . . . . 128 R C . 27935 1 479 . 1 . 1 128 128 ARG CA C 13 58.5261 . . 1 . . . . . 128 R CA . 27935 1 480 . 1 . 1 128 128 ARG CB C 13 29.9212 . . 1 . . . . . 128 R CB . 27935 1 481 . 1 . 1 128 128 ARG N N 15 116.2886 . . 1 . . . . . 128 R N . 27935 1 482 . 1 . 1 129 129 SER H H 1 7.3632 . . 1 . . . . . 129 S H . 27935 1 483 . 1 . 1 129 129 SER C C 13 173.1326 . . 1 . . . . . 129 S C . 27935 1 484 . 1 . 1 129 129 SER CA C 13 59.0230 . . 1 . . . . . 129 S CA . 27935 1 485 . 1 . 1 129 129 SER CB C 13 63.9979 . . 1 . . . . . 129 S CB . 27935 1 486 . 1 . 1 129 129 SER N N 15 114.4935 . . 1 . . . . . 129 S N . 27935 1 487 . 1 . 1 130 130 VAL H H 1 6.9056 . . 1 . . . . . 130 V H . 27935 1 488 . 1 . 1 130 130 VAL C C 13 176.5885 . . 1 . . . . . 130 V C . 27935 1 489 . 1 . 1 130 130 VAL CA C 13 63.8372 . . 1 . . . . . 130 V CA . 27935 1 490 . 1 . 1 130 130 VAL CB C 13 31.7616 . . 1 . . . . . 130 V CB . 27935 1 491 . 1 . 1 130 130 VAL N N 15 125.5702 . . 1 . . . . . 130 V N . 27935 1 492 . 1 . 1 131 131 SER H H 1 8.7022 . . 1 . . . . . 131 S H . 27935 1 493 . 1 . 1 131 131 SER C C 13 177.6804 . . 1 . . . . . 131 S C . 27935 1 494 . 1 . 1 131 131 SER CA C 13 58.5167 . . 1 . . . . . 131 S CA . 27935 1 495 . 1 . 1 131 131 SER CB C 13 63.0912 . . 1 . . . . . 131 S CB . 27935 1 496 . 1 . 1 131 131 SER N N 15 122.0094 . . 1 . . . . . 131 S N . 27935 1 497 . 1 . 1 132 132 ILE H H 1 8.8889 . . 1 . . . . . 132 I H . 27935 1 498 . 1 . 1 132 132 ILE C C 13 174.5395 . . 1 . . . . . 132 I C . 27935 1 499 . 1 . 1 132 132 ILE CA C 13 62.7799 . . 1 . . . . . 132 I CA . 27935 1 500 . 1 . 1 132 132 ILE CB C 13 37.2432 . . 1 . . . . . 132 I CB . 27935 1 501 . 1 . 1 132 132 ILE N N 15 127.6303 . . 1 . . . . . 132 I N . 27935 1 502 . 1 . 1 133 133 ASP H H 1 7.5825 . . 1 . . . . . 133 D H . 27935 1 503 . 1 . 1 133 133 ASP C C 13 177.0811 . . 1 . . . . . 133 D C . 27935 1 504 . 1 . 1 133 133 ASP CA C 13 54.1100 . . 1 . . . . . 133 D CA . 27935 1 505 . 1 . 1 133 133 ASP CB C 13 41.1800 . . 1 . . . . . 133 D CB . 27935 1 506 . 1 . 1 133 133 ASP N N 15 115.6924 . . 1 . . . . . 133 D N . 27935 1 507 . 1 . 1 134 134 SER H H 1 7.3017 . . 1 . . . . . 134 S H . 27935 1 508 . 1 . 1 134 134 SER C C 13 175.5009 . . 1 . . . . . 134 S C . 27935 1 509 . 1 . 1 134 134 SER CA C 13 57.7568 . . 1 . . . . . 134 S CA . 27935 1 510 . 1 . 1 134 134 SER CB C 13 65.4610 . . 1 . . . . . 134 S CB . 27935 1 511 . 1 . 1 134 134 SER N N 15 114.9671 . . 1 . . . . . 134 S N . 27935 1 512 . 1 . 1 135 135 ALA H H 1 8.4837 . . 1 . . . . . 135 A H . 27935 1 513 . 1 . 1 135 135 ALA C C 13 178.0957 . . 1 . . . . . 135 A C . 27935 1 514 . 1 . 1 135 135 ALA CA C 13 52.2206 . . 1 . . . . . 135 A CA . 27935 1 515 . 1 . 1 135 135 ALA CB C 13 20.1743 . . 1 . . . . . 135 A CB . 27935 1 516 . 1 . 1 135 135 ALA N N 15 126.8457 . . 1 . . . . . 135 A N . 27935 1 517 . 1 . 1 136 136 PHE H H 1 8.7243 . . 1 . . . . . 136 F H . 27935 1 518 . 1 . 1 136 136 PHE C C 13 172.5001 . . 1 . . . . . 136 F C . 27935 1 519 . 1 . 1 136 136 PHE CA C 13 60.5864 . . 1 . . . . . 136 F CA . 27935 1 520 . 1 . 1 136 136 PHE CB C 13 42.7894 . . 1 . . . . . 136 F CB . 27935 1 521 . 1 . 1 136 136 PHE N N 15 115.5104 . . 1 . . . . . 136 F N . 27935 1 522 . 1 . 1 137 137 GLN H H 1 5.3832 . . 1 . . . . . 137 Q H . 27935 1 523 . 1 . 1 137 137 GLN C C 13 172.9185 . . 1 . . . . . 137 Q C . 27935 1 524 . 1 . 1 137 137 GLN CA C 13 56.4612 . . 1 . . . . . 137 Q CA . 27935 1 525 . 1 . 1 137 137 GLN CB C 13 30.4950 . . 1 . . . . . 137 Q CB . 27935 1 526 . 1 . 1 137 137 GLN N N 15 124.0667 . . 1 . . . . . 137 Q N . 27935 1 527 . 1 . 1 138 138 ALA H H 1 7.7327 . . 1 . . . . . 138 A H . 27935 1 528 . 1 . 1 138 138 ALA C C 13 173.9285 . . 1 . . . . . 138 A C . 27935 1 529 . 1 . 1 138 138 ALA CA C 13 50.0903 . . 1 . . . . . 138 A CA . 27935 1 530 . 1 . 1 138 138 ALA CB C 13 23.7567 . . 1 . . . . . 138 A CB . 27935 1 531 . 1 . 1 138 138 ALA N N 15 128.0677 . . 1 . . . . . 138 A N . 27935 1 532 . 1 . 1 139 139 GLU H H 1 8.8865 . . 1 . . . . . 139 E H . 27935 1 533 . 1 . 1 139 139 GLU C C 13 174.1015 . . 1 . . . . . 139 E C . 27935 1 534 . 1 . 1 139 139 GLU CA C 13 53.5909 . . 1 . . . . . 139 E CA . 27935 1 535 . 1 . 1 139 139 GLU CB C 13 33.9292 . . 1 . . . . . 139 E CB . 27935 1 536 . 1 . 1 139 139 GLU N N 15 115.3405 . . 1 . . . . . 139 E N . 27935 1 537 . 1 . 1 140 140 SER H H 1 8.5961 . . 1 . . . . . 140 S H . 27935 1 538 . 1 . 1 140 140 SER C C 13 171.7117 . . 1 . . . . . 140 S C . 27935 1 539 . 1 . 1 140 140 SER CA C 13 56.6952 . . 1 . . . . . 140 S CA . 27935 1 540 . 1 . 1 140 140 SER CB C 13 66.6324 . . 1 . . . . . 140 S CB . 27935 1 541 . 1 . 1 140 140 SER N N 15 116.0190 . . 1 . . . . . 140 S N . 27935 1 542 . 1 . 1 141 141 TYR H H 1 9.3905 . . 1 . . . . . 141 Y H . 27935 1 543 . 1 . 1 141 141 TYR C C 13 175.0125 . . 1 . . . . . 141 Y C . 27935 1 544 . 1 . 1 141 141 TYR CA C 13 56.7091 . . 1 . . . . . 141 Y CA . 27935 1 545 . 1 . 1 141 141 TYR N N 15 123.4116 . . 1 . . . . . 141 Y N . 27935 1 546 . 1 . 1 142 142 ILE H H 1 8.7802 . . 1 . . . . . 142 I H . 27935 1 547 . 1 . 1 142 142 ILE C C 13 173.7873 . . 1 . . . . . 142 I C . 27935 1 548 . 1 . 1 142 142 ILE CA C 13 59.9294 . . 1 . . . . . 142 I CA . 27935 1 549 . 1 . 1 142 142 ILE CB C 13 40.4020 . . 1 . . . . . 142 I CB . 27935 1 550 . 1 . 1 142 142 ILE N N 15 118.5606 . . 1 . . . . . 142 I N . 27935 1 551 . 1 . 1 143 143 GLN H H 1 8.0123 . . 1 . . . . . 143 Q H . 27935 1 552 . 1 . 1 143 143 GLN C C 13 172.8655 . . 1 . . . . . 143 Q C . 27935 1 553 . 1 . 1 143 143 GLN CA C 13 56.7521 . . 1 . . . . . 143 Q CA . 27935 1 554 . 1 . 1 143 143 GLN CB C 13 31.4557 . . 1 . . . . . 143 Q CB . 27935 1 555 . 1 . 1 143 143 GLN N N 15 127.6962 . . 1 . . . . . 143 Q N . 27935 1 556 . 1 . 1 148 148 ALA H H 1 7.2534 . . 1 . . . . . 148 A H . 27935 1 557 . 1 . 1 148 148 ALA C C 13 175.1824 . . 1 . . . . . 148 A C . 27935 1 558 . 1 . 1 148 148 ALA CA C 13 51.3067 . . 1 . . . . . 148 A CA . 27935 1 559 . 1 . 1 148 148 ALA CB C 13 23.0349 . . 1 . . . . . 148 A CB . 27935 1 560 . 1 . 1 148 148 ALA N N 15 122.1578 . . 1 . . . . . 148 A N . 27935 1 561 . 1 . 1 149 149 VAL H H 1 8.2715 . . 1 . . . . . 149 V H . 27935 1 562 . 1 . 1 149 149 VAL C C 13 175.8865 . . 1 . . . . . 149 V C . 27935 1 563 . 1 . 1 149 149 VAL CA C 13 62.3113 . . 1 . . . . . 149 V CA . 27935 1 564 . 1 . 1 149 149 VAL CB C 13 32.6892 . . 1 . . . . . 149 V CB . 27935 1 565 . 1 . 1 149 149 VAL N N 15 117.6136 . . 1 . . . . . 149 V N . 27935 1 566 . 1 . 1 150 150 GLY H H 1 8.1314 . . 1 . . . . . 150 G H . 27935 1 567 . 1 . 1 150 150 GLY C C 13 171.5635 . . 1 . . . . . 150 G C . 27935 1 568 . 1 . 1 150 150 GLY CA C 13 44.5253 . . 1 . . . . . 150 G CA . 27935 1 569 . 1 . 1 150 150 GLY N N 15 113.3035 . . 1 . . . . . 150 G N . 27935 1 570 . 1 . 1 151 151 THR H H 1 7.5079 . . 1 . . . . . 151 T H . 27935 1 571 . 1 . 1 151 151 THR C C 13 173.2576 . . 1 . . . . . 151 T C . 27935 1 572 . 1 . 1 151 151 THR CA C 13 60.9152 . . 1 . . . . . 151 T CA . 27935 1 573 . 1 . 1 151 151 THR CB C 13 70.1448 . . 1 . . . . . 151 T CB . 27935 1 574 . 1 . 1 151 151 THR N N 15 114.3533 . . 1 . . . . . 151 T N . 27935 1 575 . 1 . 1 152 152 PHE H H 1 8.1136 . . 1 . . . . . 152 F H . 27935 1 576 . 1 . 1 152 152 PHE CA C 13 57.5942 . . 1 . . . . . 152 F CA . 27935 1 577 . 1 . 1 152 152 PHE CB C 13 41.7917 . . 1 . . . . . 152 F CB . 27935 1 578 . 1 . 1 152 152 PHE N N 15 123.3941 . . 1 . . . . . 152 F N . 27935 1 stop_ save_