data_50173 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50173 _Entry.Title ; Rab1b bound to GDP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-01-28 _Entry.Accession_date 2020-01-28 _Entry.Last_release_date 2020-01-28 _Entry.Original_release_date 2020-01-28 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 1 _Entry.Generated_software_label $software_1_CcpNMR _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 Hyun-Seo Kang . . . . 50173 2 Katja Barthelmes . . . . 50173 3 Michael Sattler . . . . 50173 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Technische Universitaet Muenchen' . 50173 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50173 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 382 50173 '15N chemical shifts' 145 50173 '1H chemical shifts' 145 50173 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 . . 2020-05-30 . original BMRB . 50173 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50172 'Rab1b bound to GTP' 50173 BMRB 50174 'Rab1b bound to GTP (AMPylation at Y77)' 50173 BMRB 50175 'Rab1b bound to GDP (AMPylation at Y77)' 50173 BMRB 50176 'Rab1b bound to GTP (Phosphocholination at S76)' 50173 BMRB 50177 'Rab1b bound to GDP (Phosphocholination at S76)' 50173 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50173 _Citation.ID 1 _Citation.Name 'Rab1b and Cdc42' _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32123090 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Conformational Control of Small GTPases by AMPylation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 117 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 5772 _Citation.Page_last 5781 _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 Katja Barthelmes . . . . 50173 1 2 Evelyn Ramcke . . . . 50173 1 3 Hyun-Seo Kang . . . . 50173 1 4 Michael Sattler . . . . 50173 1 5 Aymelt Itzen . . . . 50173 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50173 _Assembly.ID 1 _Assembly.Name Rab1b:GDP _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'Rab1 bound to GDP' _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 Rab1b 1 $entity_1_Rab1b . . yes native no no . . . 50173 1 2 GDP 2 $entity_GDP . . no native no no . . . 50173 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1_Rab1b _Entity.Sf_category entity _Entity.Sf_framecode entity_1_Rab1b _Entity.Entry_ID 50173 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1_Rab1b _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 ; MPEYDYLFKLLLIGDSGVGK SCLLLRFADDTYTESYISTI GVDFKIRTIELDGKTIKLQI WDTAGAERFRTITSSYYRGA HGIIVVYDVTDQESYANVKQ WLQEIDRYASENVNKLLVGN KSDLTTKKVVDNTTAKEFAD SLGIPFLETSAKNATNVEQA FMTMAAEIKKRMG ; _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 173 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2 MET . 50173 1 2 3 PRO . 50173 1 3 4 GLU . 50173 1 4 5 TYR . 50173 1 5 6 ASP . 50173 1 6 7 TYR . 50173 1 7 8 LEU . 50173 1 8 9 PHE . 50173 1 9 10 LYS . 50173 1 10 11 LEU . 50173 1 11 12 LEU . 50173 1 12 13 LEU . 50173 1 13 14 ILE . 50173 1 14 15 GLY . 50173 1 15 16 ASP . 50173 1 16 17 SER . 50173 1 17 18 GLY . 50173 1 18 19 VAL . 50173 1 19 20 GLY . 50173 1 20 21 LYS . 50173 1 21 22 SER . 50173 1 22 23 CYS . 50173 1 23 24 LEU . 50173 1 24 25 LEU . 50173 1 25 26 LEU . 50173 1 26 27 ARG . 50173 1 27 28 PHE . 50173 1 28 29 ALA . 50173 1 29 30 ASP . 50173 1 30 31 ASP . 50173 1 31 32 THR . 50173 1 32 33 TYR . 50173 1 33 34 THR . 50173 1 34 35 GLU . 50173 1 35 36 SER . 50173 1 36 37 TYR . 50173 1 37 38 ILE . 50173 1 38 39 SER . 50173 1 39 40 THR . 50173 1 40 41 ILE . 50173 1 41 42 GLY . 50173 1 42 43 VAL . 50173 1 43 44 ASP . 50173 1 44 45 PHE . 50173 1 45 46 LYS . 50173 1 46 47 ILE . 50173 1 47 48 ARG . 50173 1 48 49 THR . 50173 1 49 50 ILE . 50173 1 50 51 GLU . 50173 1 51 52 LEU . 50173 1 52 53 ASP . 50173 1 53 54 GLY . 50173 1 54 55 LYS . 50173 1 55 56 THR . 50173 1 56 57 ILE . 50173 1 57 58 LYS . 50173 1 58 59 LEU . 50173 1 59 60 GLN . 50173 1 60 61 ILE . 50173 1 61 62 TRP . 50173 1 62 63 ASP . 50173 1 63 64 THR . 50173 1 64 65 ALA . 50173 1 65 66 GLY . 50173 1 66 67 ALA . 50173 1 67 68 GLU . 50173 1 68 69 ARG . 50173 1 69 70 PHE . 50173 1 70 71 ARG . 50173 1 71 72 THR . 50173 1 72 73 ILE . 50173 1 73 74 THR . 50173 1 74 75 SER . 50173 1 75 76 SER . 50173 1 76 77 TYR . 50173 1 77 78 TYR . 50173 1 78 79 ARG . 50173 1 79 80 GLY . 50173 1 80 81 ALA . 50173 1 81 82 HIS . 50173 1 82 83 GLY . 50173 1 83 84 ILE . 50173 1 84 85 ILE . 50173 1 85 86 VAL . 50173 1 86 87 VAL . 50173 1 87 88 TYR . 50173 1 88 89 ASP . 50173 1 89 90 VAL . 50173 1 90 91 THR . 50173 1 91 92 ASP . 50173 1 92 93 GLN . 50173 1 93 94 GLU . 50173 1 94 95 SER . 50173 1 95 96 TYR . 50173 1 96 97 ALA . 50173 1 97 98 ASN . 50173 1 98 99 VAL . 50173 1 99 100 LYS . 50173 1 100 101 GLN . 50173 1 101 102 TRP . 50173 1 102 103 LEU . 50173 1 103 104 GLN . 50173 1 104 105 GLU . 50173 1 105 106 ILE . 50173 1 106 107 ASP . 50173 1 107 108 ARG . 50173 1 108 109 TYR . 50173 1 109 110 ALA . 50173 1 110 111 SER . 50173 1 111 112 GLU . 50173 1 112 113 ASN . 50173 1 113 114 VAL . 50173 1 114 115 ASN . 50173 1 115 116 LYS . 50173 1 116 117 LEU . 50173 1 117 118 LEU . 50173 1 118 119 VAL . 50173 1 119 120 GLY . 50173 1 120 121 ASN . 50173 1 121 122 LYS . 50173 1 122 123 SER . 50173 1 123 124 ASP . 50173 1 124 125 LEU . 50173 1 125 126 THR . 50173 1 126 127 THR . 50173 1 127 128 LYS . 50173 1 128 129 LYS . 50173 1 129 130 VAL . 50173 1 130 131 VAL . 50173 1 131 132 ASP . 50173 1 132 133 ASN . 50173 1 133 134 THR . 50173 1 134 135 THR . 50173 1 135 136 ALA . 50173 1 136 137 LYS . 50173 1 137 138 GLU . 50173 1 138 139 PHE . 50173 1 139 140 ALA . 50173 1 140 141 ASP . 50173 1 141 142 SER . 50173 1 142 143 LEU . 50173 1 143 144 GLY . 50173 1 144 145 ILE . 50173 1 145 146 PRO . 50173 1 146 147 PHE . 50173 1 147 148 LEU . 50173 1 148 149 GLU . 50173 1 149 150 THR . 50173 1 150 151 SER . 50173 1 151 152 ALA . 50173 1 152 153 LYS . 50173 1 153 154 ASN . 50173 1 154 155 ALA . 50173 1 155 156 THR . 50173 1 156 157 ASN . 50173 1 157 158 VAL . 50173 1 158 159 GLU . 50173 1 159 160 GLN . 50173 1 160 161 ALA . 50173 1 161 162 PHE . 50173 1 162 163 MET . 50173 1 163 164 THR . 50173 1 164 165 MET . 50173 1 165 166 ALA . 50173 1 166 167 ALA . 50173 1 167 168 GLU . 50173 1 168 169 ILE . 50173 1 169 170 LYS . 50173 1 170 171 LYS . 50173 1 171 172 ARG . 50173 1 172 173 MET . 50173 1 173 174 GLY . 50173 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 50173 1 . PRO 2 2 50173 1 . GLU 3 3 50173 1 . TYR 4 4 50173 1 . ASP 5 5 50173 1 . TYR 6 6 50173 1 . LEU 7 7 50173 1 . PHE 8 8 50173 1 . LYS 9 9 50173 1 . LEU 10 10 50173 1 . LEU 11 11 50173 1 . LEU 12 12 50173 1 . ILE 13 13 50173 1 . GLY 14 14 50173 1 . ASP 15 15 50173 1 . SER 16 16 50173 1 . GLY 17 17 50173 1 . VAL 18 18 50173 1 . GLY 19 19 50173 1 . LYS 20 20 50173 1 . SER 21 21 50173 1 . CYS 22 22 50173 1 . LEU 23 23 50173 1 . LEU 24 24 50173 1 . LEU 25 25 50173 1 . ARG 26 26 50173 1 . PHE 27 27 50173 1 . ALA 28 28 50173 1 . ASP 29 29 50173 1 . ASP 30 30 50173 1 . THR 31 31 50173 1 . TYR 32 32 50173 1 . THR 33 33 50173 1 . GLU 34 34 50173 1 . SER 35 35 50173 1 . TYR 36 36 50173 1 . ILE 37 37 50173 1 . SER 38 38 50173 1 . THR 39 39 50173 1 . ILE 40 40 50173 1 . GLY 41 41 50173 1 . VAL 42 42 50173 1 . ASP 43 43 50173 1 . PHE 44 44 50173 1 . LYS 45 45 50173 1 . ILE 46 46 50173 1 . ARG 47 47 50173 1 . THR 48 48 50173 1 . ILE 49 49 50173 1 . GLU 50 50 50173 1 . LEU 51 51 50173 1 . ASP 52 52 50173 1 . GLY 53 53 50173 1 . LYS 54 54 50173 1 . THR 55 55 50173 1 . ILE 56 56 50173 1 . LYS 57 57 50173 1 . LEU 58 58 50173 1 . GLN 59 59 50173 1 . ILE 60 60 50173 1 . TRP 61 61 50173 1 . ASP 62 62 50173 1 . THR 63 63 50173 1 . ALA 64 64 50173 1 . GLY 65 65 50173 1 . ALA 66 66 50173 1 . GLU 67 67 50173 1 . ARG 68 68 50173 1 . PHE 69 69 50173 1 . ARG 70 70 50173 1 . THR 71 71 50173 1 . ILE 72 72 50173 1 . THR 73 73 50173 1 . SER 74 74 50173 1 . SER 75 75 50173 1 . TYR 76 76 50173 1 . TYR 77 77 50173 1 . ARG 78 78 50173 1 . GLY 79 79 50173 1 . ALA 80 80 50173 1 . HIS 81 81 50173 1 . GLY 82 82 50173 1 . ILE 83 83 50173 1 . ILE 84 84 50173 1 . VAL 85 85 50173 1 . VAL 86 86 50173 1 . TYR 87 87 50173 1 . ASP 88 88 50173 1 . VAL 89 89 50173 1 . THR 90 90 50173 1 . ASP 91 91 50173 1 . GLN 92 92 50173 1 . GLU 93 93 50173 1 . SER 94 94 50173 1 . TYR 95 95 50173 1 . ALA 96 96 50173 1 . ASN 97 97 50173 1 . VAL 98 98 50173 1 . LYS 99 99 50173 1 . GLN 100 100 50173 1 . TRP 101 101 50173 1 . LEU 102 102 50173 1 . GLN 103 103 50173 1 . GLU 104 104 50173 1 . ILE 105 105 50173 1 . ASP 106 106 50173 1 . ARG 107 107 50173 1 . TYR 108 108 50173 1 . ALA 109 109 50173 1 . SER 110 110 50173 1 . GLU 111 111 50173 1 . ASN 112 112 50173 1 . VAL 113 113 50173 1 . ASN 114 114 50173 1 . LYS 115 115 50173 1 . LEU 116 116 50173 1 . LEU 117 117 50173 1 . VAL 118 118 50173 1 . GLY 119 119 50173 1 . ASN 120 120 50173 1 . LYS 121 121 50173 1 . SER 122 122 50173 1 . ASP 123 123 50173 1 . LEU 124 124 50173 1 . THR 125 125 50173 1 . THR 126 126 50173 1 . LYS 127 127 50173 1 . LYS 128 128 50173 1 . VAL 129 129 50173 1 . VAL 130 130 50173 1 . ASP 131 131 50173 1 . ASN 132 132 50173 1 . THR 133 133 50173 1 . THR 134 134 50173 1 . ALA 135 135 50173 1 . LYS 136 136 50173 1 . GLU 137 137 50173 1 . PHE 138 138 50173 1 . ALA 139 139 50173 1 . ASP 140 140 50173 1 . SER 141 141 50173 1 . LEU 142 142 50173 1 . GLY 143 143 50173 1 . ILE 144 144 50173 1 . PRO 145 145 50173 1 . PHE 146 146 50173 1 . LEU 147 147 50173 1 . GLU 148 148 50173 1 . THR 149 149 50173 1 . SER 150 150 50173 1 . ALA 151 151 50173 1 . LYS 152 152 50173 1 . ASN 153 153 50173 1 . ALA 154 154 50173 1 . THR 155 155 50173 1 . ASN 156 156 50173 1 . VAL 157 157 50173 1 . GLU 158 158 50173 1 . GLN 159 159 50173 1 . ALA 160 160 50173 1 . PHE 161 161 50173 1 . MET 162 162 50173 1 . THR 163 163 50173 1 . MET 164 164 50173 1 . ALA 165 165 50173 1 . ALA 166 166 50173 1 . GLU 167 167 50173 1 . ILE 168 168 50173 1 . LYS 169 169 50173 1 . LYS 170 170 50173 1 . ARG 171 171 50173 1 . MET 172 172 50173 1 . GLY 173 173 50173 1 stop_ save_ save_entity_GDP _Entity.Sf_category entity _Entity.Sf_framecode entity_GDP _Entity.Entry_ID 50173 _Entity.ID 2 _Entity.BMRB_code GDP _Entity.Name entity_GDP _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID GDP _Entity.Nonpolymer_comp_label $chem_comp_GDP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 443.201 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID GUANOSINE-5'-DIPHOSPHATE BMRB 50173 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID GUANOSINE-5'-DIPHOSPHATE BMRB 50173 2 GDP 'Three letter code' 50173 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GDP $chem_comp_GDP 50173 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50173 _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 $entity_1_Rab1b . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50173 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50173 _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 $entity_1_Rab1b . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pMAL . . . 50173 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GDP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GDP _Chem_comp.Entry_ID 50173 _Chem_comp.ID GDP _Chem_comp.Provenance PDB _Chem_comp.Name GUANOSINE-5'-DIPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code GDP _Chem_comp.PDB_code GDP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-05-13 _Chem_comp.Modified_date 2014-05-13 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code GDP _Chem_comp.Number_atoms_all 43 _Chem_comp.Number_atoms_nh 28 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID G _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H15 N5 O11 P2' _Chem_comp.Formula_weight 443.201 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EK0 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 50173 GDP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.385 50173 GDP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.385 50173 GDP O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 50173 GDP QGWNDRXFNXRZMB-UUOKFMHZSA-N InChIKey InChI 1.03 50173 GDP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.6 50173 GDP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 50173 GDP 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 '[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 50173 GDP "guanosine 5'-(trihydrogen diphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 50173 GDP 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 PB PB PB PB . P . . N 0 . . . 1 no no . . . . 13.635 . 17.027 . 28.402 . -5.743 -1.471 0.475 1 . 50173 GDP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 14.317 . 18.299 . 28.131 . -6.829 -0.831 -0.300 2 . 50173 GDP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 14.465 . 15.868 . 28.851 . -6.293 -1.885 1.930 3 . 50173 GDP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 12.657 . 17.014 . 29.609 . -5.234 -2.787 -0.301 4 . 50173 GDP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 13.031 . 16.438 . 26.904 . -4.519 -0.438 0.638 5 . 50173 GDP PA PA PA PA . P . . N 0 . . . 1 no no . . . . 12.164 . 17.382 . 25.843 . -3.821 0.633 -0.340 6 . 50173 GDP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 11.308 . 16.310 . 25.239 . -3.718 0.063 -1.702 7 . 50173 GDP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 11.654 . 18.737 . 26.082 . -4.708 1.976 -0.386 8 . 50173 GDP O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 13.417 . 17.470 . 24.852 . -2.348 0.981 0.208 9 . 50173 GDP C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 14.543 . 18.324 . 25.037 . -1.434 1.823 -0.497 10 . 50173 GDP C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 15.043 . 18.710 . 23.648 . -0.133 1.943 0.299 11 . 50173 GDP O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 15.183 . 17.536 . 22.793 . 0.533 0.670 0.344 12 . 50173 GDP C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 13.926 . 19.400 . 22.829 . 0.820 2.933 -0.399 13 . 50173 GDP O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 14.002 . 20.787 . 23.226 . 1.125 4.028 0.467 14 . 50173 GDP C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 14.511 . 19.303 . 21.406 . 2.091 2.098 -0.686 15 . 50173 GDP O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 15.627 . 20.165 . 21.220 . 3.271 2.861 -0.428 16 . 50173 GDP C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 15.015 . 17.874 . 21.438 . 1.952 0.935 0.329 17 . 50173 GDP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 13.968 . 16.928 . 20.922 . 2.691 -0.243 -0.132 18 . 50173 GDP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 13.129 . 16.056 . 21.555 . 2.200 -1.252 -0.908 19 . 50173 GDP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 12.358 . 15.405 . 20.737 . 3.131 -2.134 -1.125 20 . 50173 GDP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 12.701 . 15.869 . 19.474 . 4.272 -1.746 -0.504 21 . 50173 GDP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 12.214 . 15.545 . 18.183 . 5.571 -2.295 -0.396 22 . 50173 GDP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 11.326 . 14.728 . 17.882 . 5.850 -3.350 -0.939 23 . 50173 GDP N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 12.870 . 16.282 . 17.187 . 6.495 -1.620 0.324 24 . 50173 GDP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 13.858 . 17.205 . 17.402 . 6.171 -0.441 0.927 25 . 50173 GDP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 14.348 . 17.795 . 16.316 . 7.130 0.222 1.651 26 . 50173 GDP N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 14.329 . 17.524 . 18.614 . 4.968 0.079 0.834 27 . 50173 GDP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 13.701 . 16.819 . 19.565 . 4.003 -0.529 0.133 28 . 50173 GDP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 no no . . . . 15.376 . 16.131 . 28.902 . -7.033 -2.508 1.908 29 . 50173 GDP HOB3 HOB3 HOB3 HOB3 . H . . N 0 . . . 0 no no . . . . 12.643 . 17.873 . 30.015 . -4.521 -3.259 0.151 30 . 50173 GDP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 no no . . . . 10.749 . 18.789 . 25.799 . -4.818 2.404 0.474 31 . 50173 GDP H5' H5' H5' H5'1 . H . . N 0 . . . 1 no no . . . . 14.247 . 19.224 . 25.596 . -1.222 1.390 -1.475 32 . 50173 GDP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 no no . . . . 15.333 . 17.793 . 25.589 . -1.874 2.811 -0.625 33 . 50173 GDP H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 15.955 . 19.324 . 23.692 . -0.349 2.285 1.312 34 . 50173 GDP H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 12.939 . 18.927 . 22.938 . 0.380 3.294 -1.329 35 . 50173 GDP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 13.340 . 21.286 . 22.762 . 1.722 4.683 0.078 36 . 50173 GDP H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 13.729 . 19.439 . 20.644 . 2.088 1.724 -1.710 37 . 50173 GDP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . 15.954 . 20.073 . 20.333 . 3.357 3.652 -0.979 38 . 50173 GDP H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 15.948 . 17.778 . 20.863 . 2.295 1.244 1.316 39 . 50173 GDP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 13.109 . 15.921 . 22.626 . 1.190 -1.310 -1.285 40 . 50173 GDP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 12.593 . 16.120 . 16.240 . 7.392 -1.977 0.412 41 . 50173 GDP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 no no . . . . 15.071 . 18.480 . 16.402 . 8.023 -0.150 1.728 42 . 50173 GDP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 no no . . . . 13.993 . 17.554 . 15.413 . 6.915 1.062 2.086 43 . 50173 GDP 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 . DOUB PB O1B no N 1 . 50173 GDP 2 . SING PB O2B no N 2 . 50173 GDP 3 . SING PB O3B no N 3 . 50173 GDP 4 . SING PB O3A no N 4 . 50173 GDP 5 . SING O2B HOB2 no N 5 . 50173 GDP 6 . SING O3B HOB3 no N 6 . 50173 GDP 7 . SING O3A PA no N 7 . 50173 GDP 8 . DOUB PA O1A no N 8 . 50173 GDP 9 . SING PA O2A no N 9 . 50173 GDP 10 . SING PA O5' no N 10 . 50173 GDP 11 . SING O2A HOA2 no N 11 . 50173 GDP 12 . SING O5' C5' no N 12 . 50173 GDP 13 . SING C5' C4' no N 13 . 50173 GDP 14 . SING C5' H5' no N 14 . 50173 GDP 15 . SING C5' H5'' no N 15 . 50173 GDP 16 . SING C4' O4' no N 16 . 50173 GDP 17 . SING C4' C3' no N 17 . 50173 GDP 18 . SING C4' H4' no N 18 . 50173 GDP 19 . SING O4' C1' no N 19 . 50173 GDP 20 . SING C3' O3' no N 20 . 50173 GDP 21 . SING C3' C2' no N 21 . 50173 GDP 22 . SING C3' H3' no N 22 . 50173 GDP 23 . SING O3' HO3' no N 23 . 50173 GDP 24 . SING C2' O2' no N 24 . 50173 GDP 25 . SING C2' C1' no N 25 . 50173 GDP 26 . SING C2' H2' no N 26 . 50173 GDP 27 . SING O2' HO2' no N 27 . 50173 GDP 28 . SING C1' N9 no N 28 . 50173 GDP 29 . SING C1' H1' no N 29 . 50173 GDP 30 . SING N9 C8 yes N 30 . 50173 GDP 31 . SING N9 C4 yes N 31 . 50173 GDP 32 . DOUB C8 N7 yes N 32 . 50173 GDP 33 . SING C8 H8 no N 33 . 50173 GDP 34 . SING N7 C5 yes N 34 . 50173 GDP 35 . SING C5 C6 no N 35 . 50173 GDP 36 . DOUB C5 C4 yes N 36 . 50173 GDP 37 . DOUB C6 O6 no N 37 . 50173 GDP 38 . SING C6 N1 no N 38 . 50173 GDP 39 . SING N1 C2 no N 39 . 50173 GDP 40 . SING N1 HN1 no N 40 . 50173 GDP 41 . SING C2 N2 no N 41 . 50173 GDP 42 . DOUB C2 N3 no N 42 . 50173 GDP 43 . SING N2 HN21 no N 43 . 50173 GDP 44 . SING N2 HN22 no N 44 . 50173 GDP 45 . SING N3 C4 no N 45 . 50173 GDP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50173 _Sample.ID 1 _Sample.Name Rab1b _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1_Rab1b . . 0.3 . . mM . . . . 50173 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 50173 1 3 DTE 'natural abundance' . . . . . . 2 . . mM . . . . 50173 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50173 1 5 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 50173 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 50173 _Sample_condition_list.ID 1 _Sample_condition_list.Name Rab1b _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' 0.05 . M 50173 1 pH 7.5 . pH 50173 1 pressure 1 . atm 50173 1 temperature 298 . K 50173 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1_CcpNMR _Software.Sf_category software _Software.Sf_framecode software_1_CcpNMR _Software.Entry_ID 50173 _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 . . 50173 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50173 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1_600 _NMR_spectrometer.Entry_ID 50173 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2_800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2_800 _NMR_spectrometer.Entry_ID 50173 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_3_900 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3_900 _NMR_spectrometer.Entry_ID 50173 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 900 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50173 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1_600 . . . . . . . . . . . . . . . . 50173 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3_900 . . . . . . . . . . . . . . . . 50173 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2_800 . . . . . . . . . . . . . . . . 50173 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2_800 . . . . . . . . . . . . . . . . 50173 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2_800 . . . . . . . . . . . . . . . . 50173 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2_800 . . . . . . . . . . . . . . . . 50173 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1_DSS _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1_DSS _Chem_shift_reference.Entry_ID 50173 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50173 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_chemical_shifts_1_Rab1b-GDP _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1_Rab1b-GDP _Assigned_chem_shift_list.Entry_ID 50173 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Rab1b-GDP _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 $chem_shift_reference_1_DSS _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' . . . 50173 1 2 '3D 1H-15N NOESY' . . . 50173 1 3 '3D HNCACB' . . . 50173 1 4 '3D CBCA(CO)NH' . . . 50173 1 5 '3D HNCO' . . . 50173 1 6 '3D HN(CO)CA' . . . 50173 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 2 2 PRO C C 13 179.442 0.000 . 1 . . . . . 3 PRO C . 50173 1 2 . 1 . 1 2 2 PRO CA C 13 65.598 0.013 . 1 . . . . . 3 PRO CA . 50173 1 3 . 1 . 1 2 2 PRO CB C 13 34.601 0.000 . 1 . . . . . 3 PRO CB . 50173 1 4 . 1 . 1 3 3 GLU H H 1 8.529 0.018 . 1 . . . . . 4 GLU H . 50173 1 5 . 1 . 1 3 3 GLU C C 13 178.008 0.011 . 1 . . . . . 4 GLU C . 50173 1 6 . 1 . 1 3 3 GLU CA C 13 59.754 0.022 . 1 . . . . . 4 GLU CA . 50173 1 7 . 1 . 1 3 3 GLU CB C 13 32.894 0.045 . 1 . . . . . 4 GLU CB . 50173 1 8 . 1 . 1 3 3 GLU N N 15 122.191 0.095 . 1 . . . . . 4 GLU N . 50173 1 9 . 1 . 1 4 4 TYR H H 1 7.050 0.011 . 1 . . . . . 5 TYR H . 50173 1 10 . 1 . 1 4 4 TYR C C 13 176.299 0.042 . 1 . . . . . 5 TYR C . 50173 1 11 . 1 . 1 4 4 TYR CA C 13 58.294 0.007 . 1 . . . . . 5 TYR CA . 50173 1 12 . 1 . 1 4 4 TYR N N 15 114.972 0.075 . 1 . . . . . 5 TYR N . 50173 1 13 . 1 . 1 5 5 ASP H H 1 8.997 0.015 . 1 . . . . . 6 ASP H . 50173 1 14 . 1 . 1 5 5 ASP C C 13 178.106 0.018 . 1 . . . . . 6 ASP C . 50173 1 15 . 1 . 1 5 5 ASP CA C 13 59.382 0.041 . 1 . . . . . 6 ASP CA . 50173 1 16 . 1 . 1 5 5 ASP N N 15 120.505 0.113 . 1 . . . . . 6 ASP N . 50173 1 17 . 1 . 1 6 6 TYR H H 1 7.733 0.012 . 1 . . . . . 7 TYR H . 50173 1 18 . 1 . 1 6 6 TYR C C 13 175.291 0.031 . 1 . . . . . 7 TYR C . 50173 1 19 . 1 . 1 6 6 TYR CA C 13 59.078 0.037 . 1 . . . . . 7 TYR CA . 50173 1 20 . 1 . 1 6 6 TYR CB C 13 46.469 0.000 . 1 . . . . . 7 TYR CB . 50173 1 21 . 1 . 1 6 6 TYR N N 15 116.075 0.094 . 1 . . . . . 7 TYR N . 50173 1 22 . 1 . 1 7 7 LEU H H 1 8.362 0.020 . 1 . . . . . 8 LEU H . 50173 1 23 . 1 . 1 7 7 LEU C C 13 178.452 0.018 . 1 . . . . . 8 LEU C . 50173 1 24 . 1 . 1 7 7 LEU CA C 13 56.652 0.009 . 1 . . . . . 8 LEU CA . 50173 1 25 . 1 . 1 7 7 LEU N N 15 126.215 0.094 . 1 . . . . . 8 LEU N . 50173 1 26 . 1 . 1 8 8 PHE H H 1 8.687 0.014 . 1 . . . . . 9 PHE H . 50173 1 27 . 1 . 1 8 8 PHE C C 13 176.730 0.046 . 1 . . . . . 9 PHE C . 50173 1 28 . 1 . 1 8 8 PHE CA C 13 53.705 0.027 . 1 . . . . . 9 PHE CA . 50173 1 29 . 1 . 1 8 8 PHE N N 15 125.121 0.124 . 1 . . . . . 9 PHE N . 50173 1 30 . 1 . 1 9 9 LYS H H 1 11.662 0.021 . 1 . . . . . 10 LYS H . 50173 1 31 . 1 . 1 9 9 LYS N N 15 129.687 0.203 . 1 . . . . . 10 LYS N . 50173 1 32 . 1 . 1 14 14 GLY C C 13 175.357 0.000 . 1 . . . . . 15 GLY C . 50173 1 33 . 1 . 1 14 14 GLY CA C 13 75.392 0.000 . 1 . . . . . 15 GLY CA . 50173 1 34 . 1 . 1 15 15 ASP H H 1 9.066 0.023 . 1 . . . . . 16 ASP H . 50173 1 35 . 1 . 1 15 15 ASP C C 13 179.580 0.012 . 1 . . . . . 16 ASP C . 50173 1 36 . 1 . 1 15 15 ASP CA C 13 58.508 0.015 . 1 . . . . . 16 ASP CA . 50173 1 37 . 1 . 1 15 15 ASP CB C 13 43.264 0.000 . 1 . . . . . 16 ASP CB . 50173 1 38 . 1 . 1 15 15 ASP N N 15 123.929 0.126 . 1 . . . . . 16 ASP N . 50173 1 39 . 1 . 1 16 16 SER H H 1 8.826 0.017 . 1 . . . . . 17 SER H . 50173 1 40 . 1 . 1 16 16 SER C C 13 178.796 0.000 . 1 . . . . . 17 SER C . 50173 1 41 . 1 . 1 16 16 SER CA C 13 62.950 0.017 . 1 . . . . . 17 SER CA . 50173 1 42 . 1 . 1 16 16 SER CB C 13 66.196 0.000 . 1 . . . . . 17 SER CB . 50173 1 43 . 1 . 1 16 16 SER N N 15 116.656 0.129 . 1 . . . . . 17 SER N . 50173 1 44 . 1 . 1 17 17 GLY H H 1 11.203 0.010 . 1 . . . . . 18 GLY H . 50173 1 45 . 1 . 1 17 17 GLY C C 13 177.205 0.000 . 1 . . . . . 18 GLY C . 50173 1 46 . 1 . 1 17 17 GLY CA C 13 48.475 0.030 . 1 . . . . . 18 GLY CA . 50173 1 47 . 1 . 1 17 17 GLY N N 15 117.740 0.061 . 1 . . . . . 18 GLY N . 50173 1 48 . 1 . 1 18 18 VAL H H 1 7.579 0.012 . 1 . . . . . 19 VAL H . 50173 1 49 . 1 . 1 18 18 VAL C C 13 177.010 0.010 . 1 . . . . . 19 VAL C . 50173 1 50 . 1 . 1 18 18 VAL CA C 13 65.733 0.003 . 1 . . . . . 19 VAL CA . 50173 1 51 . 1 . 1 18 18 VAL CB C 13 34.359 0.000 . 1 . . . . . 19 VAL CB . 50173 1 52 . 1 . 1 18 18 VAL N N 15 113.680 0.099 . 1 . . . . . 19 VAL N . 50173 1 53 . 1 . 1 19 19 GLY H H 1 8.428 0.023 . 1 . . . . . 20 GLY H . 50173 1 54 . 1 . 1 19 19 GLY C C 13 177.075 0.009 . 1 . . . . . 20 GLY C . 50173 1 55 . 1 . 1 19 19 GLY CA C 13 48.703 0.003 . 1 . . . . . 20 GLY CA . 50173 1 56 . 1 . 1 19 19 GLY N N 15 110.143 0.166 . 1 . . . . . 20 GLY N . 50173 1 57 . 1 . 1 20 20 LYS H H 1 10.464 0.017 . 1 . . . . . 21 LYS H . 50173 1 58 . 1 . 1 20 20 LYS CA C 13 63.671 0.016 . 1 . . . . . 21 LYS CA . 50173 1 59 . 1 . 1 20 20 LYS N N 15 125.137 0.083 . 1 . . . . . 21 LYS N . 50173 1 60 . 1 . 1 21 21 SER H H 1 9.369 0.043 . 1 . . . . . 22 SER H . 50173 1 61 . 1 . 1 21 21 SER C C 13 179.321 0.000 . 1 . . . . . 22 SER C . 50173 1 62 . 1 . 1 21 21 SER CA C 13 65.389 0.035 . 1 . . . . . 22 SER CA . 50173 1 63 . 1 . 1 21 21 SER N N 15 119.602 0.286 . 1 . . . . . 22 SER N . 50173 1 64 . 1 . 1 22 22 CYS H H 1 9.663 0.032 . 1 . . . . . 23 CYS H . 50173 1 65 . 1 . 1 22 22 CYS C C 13 181.770 0.000 . 1 . . . . . 23 CYS C . 50173 1 66 . 1 . 1 22 22 CYS CA C 13 67.249 0.007 . 1 . . . . . 23 CYS CA . 50173 1 67 . 1 . 1 22 22 CYS N N 15 122.151 0.186 . 1 . . . . . 23 CYS N . 50173 1 68 . 1 . 1 23 23 LEU H H 1 9.328 0.016 . 1 . . . . . 24 LEU H . 50173 1 69 . 1 . 1 23 23 LEU C C 13 180.553 0.026 . 1 . . . . . 24 LEU C . 50173 1 70 . 1 . 1 23 23 LEU CA C 13 62.062 0.049 . 1 . . . . . 24 LEU CA . 50173 1 71 . 1 . 1 23 23 LEU N N 15 127.181 0.130 . 1 . . . . . 24 LEU N . 50173 1 72 . 1 . 1 24 24 LEU H H 1 7.995 0.008 . 1 . . . . . 25 LEU H . 50173 1 73 . 1 . 1 24 24 LEU C C 13 181.024 0.000 . 1 . . . . . 25 LEU C . 50173 1 74 . 1 . 1 24 24 LEU CA C 13 61.533 0.024 . 1 . . . . . 25 LEU CA . 50173 1 75 . 1 . 1 24 24 LEU CB C 13 43.264 0.000 . 1 . . . . . 25 LEU CB . 50173 1 76 . 1 . 1 24 24 LEU N N 15 120.574 0.113 . 1 . . . . . 25 LEU N . 50173 1 77 . 1 . 1 25 25 LEU H H 1 8.821 0.029 . 1 . . . . . 26 LEU H . 50173 1 78 . 1 . 1 25 25 LEU C C 13 182.829 0.000 . 1 . . . . . 26 LEU C . 50173 1 79 . 1 . 1 25 25 LEU CA C 13 60.954 0.028 . 1 . . . . . 26 LEU CA . 50173 1 80 . 1 . 1 25 25 LEU N N 15 120.265 0.109 . 1 . . . . . 26 LEU N . 50173 1 81 . 1 . 1 26 26 ARG H H 1 8.514 0.038 . 1 . . . . . 27 ARG H . 50173 1 82 . 1 . 1 26 26 ARG C C 13 180.681 0.038 . 1 . . . . . 27 ARG C . 50173 1 83 . 1 . 1 26 26 ARG CA C 13 60.320 0.043 . 1 . . . . . 27 ARG CA . 50173 1 84 . 1 . 1 26 26 ARG N N 15 120.152 0.145 . 1 . . . . . 27 ARG N . 50173 1 85 . 1 . 1 27 27 PHE H H 1 8.223 0.013 . 1 . . . . . 28 PHE H . 50173 1 86 . 1 . 1 27 27 PHE C C 13 178.964 0.034 . 1 . . . . . 28 PHE C . 50173 1 87 . 1 . 1 27 27 PHE CA C 13 62.778 0.052 . 1 . . . . . 28 PHE CA . 50173 1 88 . 1 . 1 27 27 PHE N N 15 120.239 0.131 . 1 . . . . . 28 PHE N . 50173 1 89 . 1 . 1 28 28 ALA H H 1 9.132 0.014 . 1 . . . . . 29 ALA H . 50173 1 90 . 1 . 1 28 28 ALA C C 13 180.341 0.026 . 1 . . . . . 29 ALA C . 50173 1 91 . 1 . 1 28 28 ALA CA C 13 57.462 0.026 . 1 . . . . . 29 ALA CA . 50173 1 92 . 1 . 1 28 28 ALA CB C 13 21.649 0.041 . 1 . . . . . 29 ALA CB . 50173 1 93 . 1 . 1 28 28 ALA N N 15 118.897 0.089 . 1 . . . . . 29 ALA N . 50173 1 94 . 1 . 1 29 29 ASP H H 1 7.743 0.020 . 1 . . . . . 30 ASP H . 50173 1 95 . 1 . 1 29 29 ASP C C 13 178.512 0.020 . 1 . . . . . 30 ASP C . 50173 1 96 . 1 . 1 29 29 ASP CA C 13 56.584 0.026 . 1 . . . . . 30 ASP CA . 50173 1 97 . 1 . 1 29 29 ASP CB C 13 45.361 0.034 . 1 . . . . . 30 ASP CB . 50173 1 98 . 1 . 1 29 29 ASP N N 15 115.180 0.099 . 1 . . . . . 30 ASP N . 50173 1 99 . 1 . 1 30 30 ASP H H 1 7.770 0.016 . 1 . . . . . 31 ASP H . 50173 1 100 . 1 . 1 30 30 ASP C C 13 177.276 0.033 . 1 . . . . . 31 ASP C . 50173 1 101 . 1 . 1 30 30 ASP CA C 13 57.857 0.034 . 1 . . . . . 31 ASP CA . 50173 1 102 . 1 . 1 30 30 ASP CB C 13 42.538 0.000 . 1 . . . . . 31 ASP CB . 50173 1 103 . 1 . 1 30 30 ASP N N 15 121.856 0.051 . 1 . . . . . 31 ASP N . 50173 1 104 . 1 . 1 31 31 THR H H 1 7.062 0.014 . 1 . . . . . 32 THR H . 50173 1 105 . 1 . 1 31 31 THR C C 13 175.615 0.011 . 1 . . . . . 32 THR C . 50173 1 106 . 1 . 1 31 31 THR CA C 13 62.203 0.073 . 1 . . . . . 32 THR CA . 50173 1 107 . 1 . 1 31 31 THR CB C 13 74.495 0.013 . 1 . . . . . 32 THR CB . 50173 1 108 . 1 . 1 31 31 THR N N 15 107.829 0.041 . 1 . . . . . 32 THR N . 50173 1 109 . 1 . 1 32 32 TYR H H 1 8.104 0.020 . 1 . . . . . 33 TYR H . 50173 1 110 . 1 . 1 32 32 TYR C C 13 175.996 0.007 . 1 . . . . . 33 TYR C . 50173 1 111 . 1 . 1 32 32 TYR CA C 13 61.512 0.037 . 1 . . . . . 33 TYR CA . 50173 1 112 . 1 . 1 32 32 TYR CB C 13 44.341 0.034 . 1 . . . . . 33 TYR CB . 50173 1 113 . 1 . 1 32 32 TYR N N 15 120.149 0.205 . 1 . . . . . 33 TYR N . 50173 1 114 . 1 . 1 33 33 THR H H 1 7.495 0.021 . 1 . . . . . 34 THR H . 50173 1 115 . 1 . 1 33 33 THR C C 13 173.616 0.000 . 1 . . . . . 34 THR C . 50173 1 116 . 1 . 1 33 33 THR CA C 13 61.613 0.027 . 1 . . . . . 34 THR CA . 50173 1 117 . 1 . 1 33 33 THR CB C 13 72.822 0.033 . 1 . . . . . 34 THR CB . 50173 1 118 . 1 . 1 33 33 THR N N 15 124.091 0.081 . 1 . . . . . 34 THR N . 50173 1 119 . 1 . 1 34 34 GLU H H 1 8.286 0.015 . 1 . . . . . 35 GLU H . 50173 1 120 . 1 . 1 34 34 GLU C C 13 179.745 0.010 . 1 . . . . . 35 GLU C . 50173 1 121 . 1 . 1 34 34 GLU CA C 13 58.985 0.024 . 1 . . . . . 35 GLU CA . 50173 1 122 . 1 . 1 34 34 GLU CB C 13 32.087 0.075 . 1 . . . . . 35 GLU CB . 50173 1 123 . 1 . 1 34 34 GLU N N 15 124.017 0.094 . 1 . . . . . 35 GLU N . 50173 1 124 . 1 . 1 35 35 SER H H 1 7.984 0.021 . 1 . . . . . 36 SER H . 50173 1 125 . 1 . 1 35 35 SER C C 13 175.726 0.000 . 1 . . . . . 36 SER C . 50173 1 126 . 1 . 1 35 35 SER CA C 13 61.238 0.089 . 1 . . . . . 36 SER CA . 50173 1 127 . 1 . 1 35 35 SER CB C 13 66.399 0.027 . 1 . . . . . 36 SER CB . 50173 1 128 . 1 . 1 35 35 SER N N 15 118.507 0.133 . 1 . . . . . 36 SER N . 50173 1 129 . 1 . 1 36 36 TYR H H 1 8.352 0.026 . 1 . . . . . 37 TYR H . 50173 1 130 . 1 . 1 36 36 TYR C C 13 178.363 0.003 . 1 . . . . . 37 TYR C . 50173 1 131 . 1 . 1 36 36 TYR CA C 13 61.462 0.025 . 1 . . . . . 37 TYR CA . 50173 1 132 . 1 . 1 36 36 TYR CB C 13 40.985 0.000 . 1 . . . . . 37 TYR CB . 50173 1 133 . 1 . 1 36 36 TYR N N 15 124.726 0.151 . 1 . . . . . 37 TYR N . 50173 1 134 . 1 . 1 37 37 ILE H H 1 8.594 0.021 . 1 . . . . . 38 ILE H . 50173 1 135 . 1 . 1 37 37 ILE CA C 13 62.742 0.000 . 1 . . . . . 38 ILE CA . 50173 1 136 . 1 . 1 37 37 ILE CB C 13 41.424 0.000 . 1 . . . . . 38 ILE CB . 50173 1 137 . 1 . 1 37 37 ILE N N 15 131.273 0.193 . 1 . . . . . 38 ILE N . 50173 1 138 . 1 . 1 40 40 ILE C C 13 179.534 0.000 . 1 . . . . . 41 ILE C . 50173 1 139 . 1 . 1 40 40 ILE CA C 13 64.869 0.000 . 1 . . . . . 41 ILE CA . 50173 1 140 . 1 . 1 41 41 GLY H H 1 8.564 0.022 . 1 . . . . . 42 GLY H . 50173 1 141 . 1 . 1 41 41 GLY C C 13 175.427 0.006 . 1 . . . . . 42 GLY C . 50173 1 142 . 1 . 1 41 41 GLY CA C 13 48.392 0.015 . 1 . . . . . 42 GLY CA . 50173 1 143 . 1 . 1 41 41 GLY N N 15 112.944 0.084 . 1 . . . . . 42 GLY N . 50173 1 144 . 1 . 1 42 42 VAL H H 1 7.233 0.007 . 1 . . . . . 43 VAL H . 50173 1 145 . 1 . 1 42 42 VAL C C 13 177.809 0.000 . 1 . . . . . 43 VAL C . 50173 1 146 . 1 . 1 42 42 VAL CA C 13 62.359 0.075 . 1 . . . . . 43 VAL CA . 50173 1 147 . 1 . 1 42 42 VAL N N 15 115.057 0.080 . 1 . . . . . 43 VAL N . 50173 1 148 . 1 . 1 43 43 ASP H H 1 8.409 0.025 . 1 . . . . . 44 ASP H . 50173 1 149 . 1 . 1 43 43 ASP C C 13 177.138 0.000 . 1 . . . . . 44 ASP C . 50173 1 150 . 1 . 1 43 43 ASP CA C 13 59.009 0.025 . 1 . . . . . 44 ASP CA . 50173 1 151 . 1 . 1 43 43 ASP N N 15 122.423 0.064 . 1 . . . . . 44 ASP N . 50173 1 152 . 1 . 1 44 44 PHE H H 1 6.566 0.010 . 1 . . . . . 45 PHE H . 50173 1 153 . 1 . 1 44 44 PHE C C 13 176.418 0.000 . 1 . . . . . 45 PHE C . 50173 1 154 . 1 . 1 44 44 PHE CA C 13 56.949 0.013 . 1 . . . . . 45 PHE CA . 50173 1 155 . 1 . 1 44 44 PHE N N 15 110.844 0.032 . 1 . . . . . 45 PHE N . 50173 1 156 . 1 . 1 45 45 LYS H H 1 8.481 0.008 . 1 . . . . . 46 LYS H . 50173 1 157 . 1 . 1 45 45 LYS C C 13 177.226 0.028 . 1 . . . . . 46 LYS C . 50173 1 158 . 1 . 1 45 45 LYS CA C 13 56.409 0.023 . 1 . . . . . 46 LYS CA . 50173 1 159 . 1 . 1 45 45 LYS N N 15 117.752 0.089 . 1 . . . . . 46 LYS N . 50173 1 160 . 1 . 1 46 46 ILE H H 1 8.559 0.019 . 1 . . . . . 47 ILE H . 50173 1 161 . 1 . 1 46 46 ILE C C 13 178.754 0.029 . 1 . . . . . 47 ILE C . 50173 1 162 . 1 . 1 46 46 ILE CA C 13 61.190 0.046 . 1 . . . . . 47 ILE CA . 50173 1 163 . 1 . 1 46 46 ILE CB C 13 43.474 0.000 . 1 . . . . . 47 ILE CB . 50173 1 164 . 1 . 1 46 46 ILE N N 15 120.139 0.135 . 1 . . . . . 47 ILE N . 50173 1 165 . 1 . 1 47 47 ARG H H 1 8.482 0.016 . 1 . . . . . 48 ARG H . 50173 1 166 . 1 . 1 47 47 ARG C C 13 176.695 0.013 . 1 . . . . . 48 ARG C . 50173 1 167 . 1 . 1 47 47 ARG CA C 13 58.249 0.013 . 1 . . . . . 48 ARG CA . 50173 1 168 . 1 . 1 47 47 ARG CB C 13 36.693 0.000 . 1 . . . . . 48 ARG CB . 50173 1 169 . 1 . 1 47 47 ARG N N 15 126.228 0.199 . 1 . . . . . 48 ARG N . 50173 1 170 . 1 . 1 48 48 THR H H 1 8.768 0.022 . 1 . . . . . 49 THR H . 50173 1 171 . 1 . 1 48 48 THR C C 13 176.886 0.050 . 1 . . . . . 49 THR C . 50173 1 172 . 1 . 1 48 48 THR CA C 13 64.588 0.048 . 1 . . . . . 49 THR CA . 50173 1 173 . 1 . 1 48 48 THR CB C 13 72.266 0.000 . 1 . . . . . 49 THR CB . 50173 1 174 . 1 . 1 48 48 THR N N 15 124.409 0.111 . 1 . . . . . 49 THR N . 50173 1 175 . 1 . 1 49 49 ILE H H 1 9.247 0.013 . 1 . . . . . 50 ILE H . 50173 1 176 . 1 . 1 49 49 ILE C C 13 175.970 0.024 . 1 . . . . . 50 ILE C . 50173 1 177 . 1 . 1 49 49 ILE CA C 13 61.810 0.015 . 1 . . . . . 50 ILE CA . 50173 1 178 . 1 . 1 49 49 ILE CB C 13 44.937 0.000 . 1 . . . . . 50 ILE CB . 50173 1 179 . 1 . 1 49 49 ILE N N 15 122.283 0.072 . 1 . . . . . 50 ILE N . 50173 1 180 . 1 . 1 50 50 GLU H H 1 8.338 0.017 . 1 . . . . . 51 GLU H . 50173 1 181 . 1 . 1 50 50 GLU C C 13 178.269 0.014 . 1 . . . . . 51 GLU C . 50173 1 182 . 1 . 1 50 50 GLU CA C 13 57.259 0.021 . 1 . . . . . 51 GLU CA . 50173 1 183 . 1 . 1 50 50 GLU CB C 13 34.747 0.000 . 1 . . . . . 51 GLU CB . 50173 1 184 . 1 . 1 50 50 GLU N N 15 122.390 0.183 . 1 . . . . . 51 GLU N . 50173 1 185 . 1 . 1 51 51 LEU H H 1 8.763 0.010 . 1 . . . . . 52 LEU H . 50173 1 186 . 1 . 1 51 51 LEU C C 13 178.671 0.000 . 1 . . . . . 52 LEU C . 50173 1 187 . 1 . 1 51 51 LEU CA C 13 56.871 0.028 . 1 . . . . . 52 LEU CA . 50173 1 188 . 1 . 1 51 51 LEU CB C 13 48.710 0.000 . 1 . . . . . 52 LEU CB . 50173 1 189 . 1 . 1 51 51 LEU N N 15 125.819 0.124 . 1 . . . . . 52 LEU N . 50173 1 190 . 1 . 1 52 52 ASP H H 1 9.424 0.021 . 1 . . . . . 53 ASP H . 50173 1 191 . 1 . 1 52 52 ASP C C 13 178.635 0.019 . 1 . . . . . 53 ASP C . 50173 1 192 . 1 . 1 52 52 ASP CA C 13 57.804 0.056 . 1 . . . . . 53 ASP CA . 50173 1 193 . 1 . 1 52 52 ASP CB C 13 42.536 0.000 . 1 . . . . . 53 ASP CB . 50173 1 194 . 1 . 1 52 52 ASP N N 15 125.799 0.102 . 1 . . . . . 53 ASP N . 50173 1 195 . 1 . 1 53 53 GLY H H 1 8.907 0.018 . 1 . . . . . 54 GLY H . 50173 1 196 . 1 . 1 53 53 GLY C C 13 176.600 0.027 . 1 . . . . . 54 GLY C . 50173 1 197 . 1 . 1 53 53 GLY CA C 13 48.079 0.034 . 1 . . . . . 54 GLY CA . 50173 1 198 . 1 . 1 53 53 GLY N N 15 125.600 7.613 . 1 . . . . . 54 GLY N . 50173 1 199 . 1 . 1 54 54 LYS H H 1 8.070 0.011 . 1 . . . . . 55 LYS H . 50173 1 200 . 1 . 1 54 54 LYS C C 13 178.085 0.028 . 1 . . . . . 55 LYS C . 50173 1 201 . 1 . 1 54 54 LYS CA C 13 55.353 0.008 . 1 . . . . . 55 LYS CA . 50173 1 202 . 1 . 1 54 54 LYS CB C 13 36.297 0.000 . 1 . . . . . 55 LYS CB . 50173 1 203 . 1 . 1 54 54 LYS N N 15 121.185 0.063 . 1 . . . . . 55 LYS N . 50173 1 204 . 1 . 1 55 55 THR H H 1 9.907 0.014 . 1 . . . . . 56 THR H . 50173 1 205 . 1 . 1 55 55 THR C C 13 177.322 0.000 . 1 . . . . . 56 THR C . 50173 1 206 . 1 . 1 55 55 THR CA C 13 65.609 0.010 . 1 . . . . . 56 THR CA . 50173 1 207 . 1 . 1 55 55 THR CB C 13 72.369 0.000 . 1 . . . . . 56 THR CB . 50173 1 208 . 1 . 1 55 55 THR N N 15 120.795 0.109 . 1 . . . . . 56 THR N . 50173 1 209 . 1 . 1 56 56 ILE H H 1 9.448 0.011 . 1 . . . . . 57 ILE H . 50173 1 210 . 1 . 1 56 56 ILE C C 13 176.350 0.036 . 1 . . . . . 57 ILE C . 50173 1 211 . 1 . 1 56 56 ILE CA C 13 62.295 0.041 . 1 . . . . . 57 ILE CA . 50173 1 212 . 1 . 1 56 56 ILE N N 15 130.946 0.095 . 1 . . . . . 57 ILE N . 50173 1 213 . 1 . 1 57 57 LYS H H 1 8.843 0.010 . 1 . . . . . 58 LYS H . 50173 1 214 . 1 . 1 57 57 LYS C C 13 176.372 0.023 . 1 . . . . . 58 LYS C . 50173 1 215 . 1 . 1 57 57 LYS CA C 13 58.439 0.029 . 1 . . . . . 58 LYS CA . 50173 1 216 . 1 . 1 57 57 LYS N N 15 130.220 0.077 . 1 . . . . . 58 LYS N . 50173 1 217 . 1 . 1 58 58 LEU H H 1 8.766 0.016 . 1 . . . . . 59 LEU H . 50173 1 218 . 1 . 1 58 58 LEU C C 13 177.145 0.019 . 1 . . . . . 59 LEU C . 50173 1 219 . 1 . 1 58 58 LEU CA C 13 55.554 0.002 . 1 . . . . . 59 LEU CA . 50173 1 220 . 1 . 1 58 58 LEU N N 15 126.728 0.083 . 1 . . . . . 59 LEU N . 50173 1 221 . 1 . 1 59 59 GLN H H 1 8.976 0.025 . 1 . . . . . 60 GLN H . 50173 1 222 . 1 . 1 59 59 GLN C C 13 177.042 0.016 . 1 . . . . . 60 GLN C . 50173 1 223 . 1 . 1 59 59 GLN CA C 13 57.264 0.016 . 1 . . . . . 60 GLN CA . 50173 1 224 . 1 . 1 59 59 GLN CB C 13 33.623 0.000 . 1 . . . . . 60 GLN CB . 50173 1 225 . 1 . 1 59 59 GLN N N 15 125.849 0.107 . 1 . . . . . 60 GLN N . 50173 1 226 . 1 . 1 60 60 ILE H H 1 9.203 0.018 . 1 . . . . . 61 ILE H . 50173 1 227 . 1 . 1 60 60 ILE C C 13 177.132 0.000 . 1 . . . . . 61 ILE C . 50173 1 228 . 1 . 1 60 60 ILE CA C 13 63.894 0.000 . 1 . . . . . 61 ILE CA . 50173 1 229 . 1 . 1 60 60 ILE N N 15 128.087 0.100 . 1 . . . . . 61 ILE N . 50173 1 230 . 1 . 1 61 61 TRP H H 1 9.582 0.015 . 1 . . . . . 62 TRP H . 50173 1 231 . 1 . 1 61 61 TRP HE1 H 1 10.038 0.021 . 1 . . . . . 62 TRP HE1 . 50173 1 232 . 1 . 1 61 61 TRP N N 15 128.612 0.163 . 1 . . . . . 62 TRP N . 50173 1 233 . 1 . 1 61 61 TRP NE1 N 15 130.596 0.129 . 1 . . . . . 62 TRP NE1 . 50173 1 234 . 1 . 1 62 62 ASP H H 1 8.105 0.017 . 1 . . . . . 63 ASP H . 50173 1 235 . 1 . 1 62 62 ASP N N 15 120.154 0.230 . 1 . . . . . 63 ASP N . 50173 1 236 . 1 . 1 79 79 GLY C C 13 176.450 0.000 . 1 . . . . . 80 GLY C . 50173 1 237 . 1 . 1 79 79 GLY CA C 13 47.661 0.000 . 1 . . . . . 80 GLY CA . 50173 1 238 . 1 . 1 80 80 ALA H H 1 7.124 0.013 . 1 . . . . . 81 ALA H . 50173 1 239 . 1 . 1 80 80 ALA C C 13 179.862 0.006 . 1 . . . . . 81 ALA C . 50173 1 240 . 1 . 1 80 80 ALA CA C 13 55.304 0.008 . 1 . . . . . 81 ALA CA . 50173 1 241 . 1 . 1 80 80 ALA CB C 13 20.725 0.000 . 1 . . . . . 81 ALA CB . 50173 1 242 . 1 . 1 80 80 ALA N N 15 121.426 0.098 . 1 . . . . . 81 ALA N . 50173 1 243 . 1 . 1 81 81 HIS H H 1 9.700 0.019 . 1 . . . . . 82 HIS H . 50173 1 244 . 1 . 1 81 81 HIS C C 13 178.543 0.017 . 1 . . . . . 82 HIS C . 50173 1 245 . 1 . 1 81 81 HIS CA C 13 62.444 0.058 . 1 . . . . . 82 HIS CA . 50173 1 246 . 1 . 1 81 81 HIS N N 15 123.327 0.093 . 1 . . . . . 82 HIS N . 50173 1 247 . 1 . 1 82 82 GLY H H 1 7.704 0.014 . 1 . . . . . 83 GLY H . 50173 1 248 . 1 . 1 82 82 GLY C C 13 173.930 0.000 . 1 . . . . . 83 GLY C . 50173 1 249 . 1 . 1 82 82 GLY CA C 13 48.031 0.019 . 1 . . . . . 83 GLY CA . 50173 1 250 . 1 . 1 82 82 GLY N N 15 104.393 0.022 . 1 . . . . . 83 GLY N . 50173 1 251 . 1 . 1 83 83 ILE H H 1 8.910 0.010 . 1 . . . . . 84 ILE H . 50173 1 252 . 1 . 1 83 83 ILE C C 13 175.885 0.012 . 1 . . . . . 84 ILE C . 50173 1 253 . 1 . 1 83 83 ILE CA C 13 62.976 0.022 . 1 . . . . . 84 ILE CA . 50173 1 254 . 1 . 1 83 83 ILE N N 15 124.253 0.053 . 1 . . . . . 84 ILE N . 50173 1 255 . 1 . 1 84 84 ILE H H 1 8.910 0.011 . 1 . . . . . 85 ILE H . 50173 1 256 . 1 . 1 84 84 ILE C C 13 176.675 0.001 . 1 . . . . . 85 ILE C . 50173 1 257 . 1 . 1 84 84 ILE CA C 13 63.230 0.028 . 1 . . . . . 85 ILE CA . 50173 1 258 . 1 . 1 84 84 ILE N N 15 129.123 0.154 . 1 . . . . . 85 ILE N . 50173 1 259 . 1 . 1 85 85 VAL H H 1 9.117 0.022 . 1 . . . . . 86 VAL H . 50173 1 260 . 1 . 1 85 85 VAL C C 13 176.529 0.040 . 1 . . . . . 86 VAL C . 50173 1 261 . 1 . 1 85 85 VAL CA C 13 63.716 0.026 . 1 . . . . . 86 VAL CA . 50173 1 262 . 1 . 1 85 85 VAL N N 15 130.540 0.179 . 1 . . . . . 86 VAL N . 50173 1 263 . 1 . 1 86 86 VAL H H 1 8.869 0.019 . 1 . . . . . 87 VAL H . 50173 1 264 . 1 . 1 86 86 VAL C C 13 178.019 0.004 . 1 . . . . . 87 VAL C . 50173 1 265 . 1 . 1 86 86 VAL CA C 13 62.879 0.018 . 1 . . . . . 87 VAL CA . 50173 1 266 . 1 . 1 86 86 VAL N N 15 128.351 0.116 . 1 . . . . . 87 VAL N . 50173 1 267 . 1 . 1 87 87 TYR H H 1 9.125 0.009 . 1 . . . . . 88 TYR H . 50173 1 268 . 1 . 1 87 87 TYR C C 13 173.191 0.000 . 1 . . . . . 88 TYR C . 50173 1 269 . 1 . 1 87 87 TYR CA C 13 58.195 0.019 . 1 . . . . . 88 TYR CA . 50173 1 270 . 1 . 1 87 87 TYR CB C 13 42.651 0.000 . 1 . . . . . 88 TYR CB . 50173 1 271 . 1 . 1 87 87 TYR N N 15 123.514 0.111 . 1 . . . . . 88 TYR N . 50173 1 272 . 1 . 1 88 88 ASP H H 1 8.886 0.013 . 1 . . . . . 89 ASP H . 50173 1 273 . 1 . 1 88 88 ASP C C 13 180.593 0.021 . 1 . . . . . 89 ASP C . 50173 1 274 . 1 . 1 88 88 ASP CA C 13 53.911 0.039 . 1 . . . . . 89 ASP CA . 50173 1 275 . 1 . 1 88 88 ASP N N 15 122.790 0.125 . 1 . . . . . 89 ASP N . 50173 1 276 . 1 . 1 89 89 VAL H H 1 8.752 0.011 . 1 . . . . . 90 VAL H . 50173 1 277 . 1 . 1 89 89 VAL C C 13 178.960 0.015 . 1 . . . . . 90 VAL C . 50173 1 278 . 1 . 1 89 89 VAL CA C 13 66.819 0.010 . 1 . . . . . 90 VAL CA . 50173 1 279 . 1 . 1 89 89 VAL CB C 13 33.564 0.000 . 1 . . . . . 90 VAL CB . 50173 1 280 . 1 . 1 89 89 VAL N N 15 119.728 0.112 . 1 . . . . . 90 VAL N . 50173 1 281 . 1 . 1 90 90 THR H H 1 9.497 0.019 . 1 . . . . . 91 THR H . 50173 1 282 . 1 . 1 90 90 THR C C 13 176.031 0.008 . 1 . . . . . 91 THR C . 50173 1 283 . 1 . 1 90 90 THR CA C 13 64.535 0.010 . 1 . . . . . 91 THR CA . 50173 1 284 . 1 . 1 90 90 THR CB C 13 72.806 0.000 . 1 . . . . . 91 THR CB . 50173 1 285 . 1 . 1 90 90 THR N N 15 114.294 0.082 . 1 . . . . . 91 THR N . 50173 1 286 . 1 . 1 91 91 ASP H H 1 8.316 0.008 . 1 . . . . . 92 ASP H . 50173 1 287 . 1 . 1 91 91 ASP C C 13 178.375 0.010 . 1 . . . . . 92 ASP C . 50173 1 288 . 1 . 1 91 91 ASP CA C 13 55.115 0.016 . 1 . . . . . 92 ASP CA . 50173 1 289 . 1 . 1 91 91 ASP CB C 13 45.657 0.000 . 1 . . . . . 92 ASP CB . 50173 1 290 . 1 . 1 91 91 ASP N N 15 125.266 0.128 . 1 . . . . . 92 ASP N . 50173 1 291 . 1 . 1 92 92 GLN H H 1 9.199 0.019 . 1 . . . . . 93 GLN H . 50173 1 292 . 1 . 1 92 92 GLN C C 13 180.713 0.025 . 1 . . . . . 93 GLN C . 50173 1 293 . 1 . 1 92 92 GLN CA C 13 61.691 0.041 . 1 . . . . . 93 GLN CA . 50173 1 294 . 1 . 1 92 92 GLN CB C 13 31.041 0.000 . 1 . . . . . 93 GLN CB . 50173 1 295 . 1 . 1 92 92 GLN N N 15 128.076 0.127 . 1 . . . . . 93 GLN N . 50173 1 296 . 1 . 1 93 93 GLU H H 1 8.311 0.012 . 1 . . . . . 94 GLU H . 50173 1 297 . 1 . 1 93 93 GLU C C 13 180.821 0.047 . 1 . . . . . 94 GLU C . 50173 1 298 . 1 . 1 93 93 GLU CA C 13 62.291 0.068 . 1 . . . . . 94 GLU CA . 50173 1 299 . 1 . 1 93 93 GLU CB C 13 31.233 0.000 . 1 . . . . . 94 GLU CB . 50173 1 300 . 1 . 1 93 93 GLU N N 15 121.695 0.174 . 1 . . . . . 94 GLU N . 50173 1 301 . 1 . 1 94 94 SER H H 1 7.987 0.014 . 1 . . . . . 95 SER H . 50173 1 302 . 1 . 1 94 94 SER C C 13 178.846 0.000 . 1 . . . . . 95 SER C . 50173 1 303 . 1 . 1 94 94 SER CA C 13 63.909 0.020 . 1 . . . . . 95 SER CA . 50173 1 304 . 1 . 1 94 94 SER CB C 13 66.278 0.000 . 1 . . . . . 95 SER CB . 50173 1 305 . 1 . 1 94 94 SER N N 15 117.372 0.110 . 1 . . . . . 95 SER N . 50173 1 306 . 1 . 1 95 95 TYR H H 1 7.209 0.013 . 1 . . . . . 96 TYR H . 50173 1 307 . 1 . 1 95 95 TYR C C 13 181.147 0.033 . 1 . . . . . 96 TYR C . 50173 1 308 . 1 . 1 95 95 TYR CA C 13 62.762 0.043 . 1 . . . . . 96 TYR CA . 50173 1 309 . 1 . 1 95 95 TYR CB C 13 41.845 0.000 . 1 . . . . . 96 TYR CB . 50173 1 310 . 1 . 1 95 95 TYR N N 15 124.207 0.097 . 1 . . . . . 96 TYR N . 50173 1 311 . 1 . 1 96 96 ALA H H 1 8.706 0.014 . 1 . . . . . 97 ALA H . 50173 1 312 . 1 . 1 96 96 ALA C C 13 183.818 0.041 . 1 . . . . . 97 ALA C . 50173 1 313 . 1 . 1 96 96 ALA CA C 13 57.886 0.026 . 1 . . . . . 97 ALA CA . 50173 1 314 . 1 . 1 96 96 ALA CB C 13 20.201 0.000 . 1 . . . . . 97 ALA CB . 50173 1 315 . 1 . 1 96 96 ALA N N 15 127.759 0.087 . 1 . . . . . 97 ALA N . 50173 1 316 . 1 . 1 97 97 ASN H H 1 8.403 0.014 . 1 . . . . . 98 ASN H . 50173 1 317 . 1 . 1 97 97 ASN C C 13 180.068 0.025 . 1 . . . . . 98 ASN C . 50173 1 318 . 1 . 1 97 97 ASN CA C 13 56.749 0.052 . 1 . . . . . 98 ASN CA . 50173 1 319 . 1 . 1 97 97 ASN CB C 13 40.837 0.000 . 1 . . . . . 98 ASN CB . 50173 1 320 . 1 . 1 97 97 ASN N N 15 115.188 0.109 . 1 . . . . . 98 ASN N . 50173 1 321 . 1 . 1 98 98 VAL H H 1 7.972 0.012 . 1 . . . . . 99 VAL H . 50173 1 322 . 1 . 1 98 98 VAL C C 13 180.043 0.013 . 1 . . . . . 99 VAL C . 50173 1 323 . 1 . 1 98 98 VAL CA C 13 70.298 0.043 . 1 . . . . . 99 VAL CA . 50173 1 324 . 1 . 1 98 98 VAL CB C 13 33.156 0.000 . 1 . . . . . 99 VAL CB . 50173 1 325 . 1 . 1 98 98 VAL N N 15 124.463 0.084 . 1 . . . . . 99 VAL N . 50173 1 326 . 1 . 1 99 99 LYS H H 1 7.399 0.017 . 1 . . . . . 100 LYS H . 50173 1 327 . 1 . 1 99 99 LYS C C 13 181.428 0.038 . 1 . . . . . 100 LYS C . 50173 1 328 . 1 . 1 99 99 LYS CA C 13 63.250 0.023 . 1 . . . . . 100 LYS CA . 50173 1 329 . 1 . 1 99 99 LYS CB C 13 34.590 0.000 . 1 . . . . . 100 LYS CB . 50173 1 330 . 1 . 1 99 99 LYS N N 15 117.236 0.114 . 1 . . . . . 100 LYS N . 50173 1 331 . 1 . 1 100 100 GLN H H 1 7.288 0.017 . 1 . . . . . 101 GLN H . 50173 1 332 . 1 . 1 100 100 GLN C C 13 181.764 0.043 . 1 . . . . . 101 GLN C . 50173 1 333 . 1 . 1 100 100 GLN CA C 13 61.268 0.037 . 1 . . . . . 101 GLN CA . 50173 1 334 . 1 . 1 100 100 GLN CB C 13 30.450 0.000 . 1 . . . . . 101 GLN CB . 50173 1 335 . 1 . 1 100 100 GLN N N 15 120.417 0.117 . 1 . . . . . 101 GLN N . 50173 1 336 . 1 . 1 101 101 TRP H H 1 7.871 0.011 . 1 . . . . . 102 TRP H . 50173 1 337 . 1 . 1 101 101 TRP C C 13 181.495 0.036 . 1 . . . . . 102 TRP C . 50173 1 338 . 1 . 1 101 101 TRP CA C 13 63.118 0.025 . 1 . . . . . 102 TRP CA . 50173 1 339 . 1 . 1 101 101 TRP CB C 13 32.183 0.000 . 1 . . . . . 102 TRP CB . 50173 1 340 . 1 . 1 101 101 TRP N N 15 122.817 0.081 . 1 . . . . . 102 TRP N . 50173 1 341 . 1 . 1 102 102 LEU H H 1 8.779 0.016 . 1 . . . . . 103 LEU H . 50173 1 342 . 1 . 1 102 102 LEU C C 13 181.772 0.046 . 1 . . . . . 103 LEU C . 50173 1 343 . 1 . 1 102 102 LEU CA C 13 60.989 0.039 . 1 . . . . . 103 LEU CA . 50173 1 344 . 1 . 1 102 102 LEU CB C 13 43.606 0.000 . 1 . . . . . 103 LEU CB . 50173 1 345 . 1 . 1 102 102 LEU N N 15 118.990 0.123 . 1 . . . . . 103 LEU N . 50173 1 346 . 1 . 1 103 103 GLN H H 1 7.509 0.010 . 1 . . . . . 104 GLN H . 50173 1 347 . 1 . 1 103 103 GLN C C 13 181.306 0.025 . 1 . . . . . 104 GLN C . 50173 1 348 . 1 . 1 103 103 GLN CA C 13 61.644 0.048 . 1 . . . . . 104 GLN CA . 50173 1 349 . 1 . 1 103 103 GLN CB C 13 31.055 0.000 . 1 . . . . . 104 GLN CB . 50173 1 350 . 1 . 1 103 103 GLN N N 15 119.888 0.075 . 1 . . . . . 104 GLN N . 50173 1 351 . 1 . 1 104 104 GLU H H 1 7.790 0.009 . 1 . . . . . 105 GLU H . 50173 1 352 . 1 . 1 104 104 GLU C C 13 180.717 0.024 . 1 . . . . . 105 GLU C . 50173 1 353 . 1 . 1 104 104 GLU CA C 13 62.564 0.035 . 1 . . . . . 105 GLU CA . 50173 1 354 . 1 . 1 104 104 GLU CB C 13 32.298 0.000 . 1 . . . . . 105 GLU CB . 50173 1 355 . 1 . 1 104 104 GLU N N 15 122.337 0.099 . 1 . . . . . 105 GLU N . 50173 1 356 . 1 . 1 105 105 ILE H H 1 7.998 0.035 . 1 . . . . . 106 ILE H . 50173 1 357 . 1 . 1 105 105 ILE C C 13 180.708 0.016 . 1 . . . . . 106 ILE C . 50173 1 358 . 1 . 1 105 105 ILE CA C 13 68.374 0.016 . 1 . . . . . 106 ILE CA . 50173 1 359 . 1 . 1 105 105 ILE CB C 13 40.874 0.000 . 1 . . . . . 106 ILE CB . 50173 1 360 . 1 . 1 105 105 ILE N N 15 120.031 0.159 . 1 . . . . . 106 ILE N . 50173 1 361 . 1 . 1 106 106 ASP H H 1 7.761 0.027 . 1 . . . . . 107 ASP H . 50173 1 362 . 1 . 1 106 106 ASP C C 13 180.569 0.036 . 1 . . . . . 107 ASP C . 50173 1 363 . 1 . 1 106 106 ASP CA C 13 59.618 0.010 . 1 . . . . . 107 ASP CA . 50173 1 364 . 1 . 1 106 106 ASP CB C 13 43.000 0.000 . 1 . . . . . 107 ASP CB . 50173 1 365 . 1 . 1 106 106 ASP N N 15 119.442 0.167 . 1 . . . . . 107 ASP N . 50173 1 366 . 1 . 1 107 107 ARG H H 1 7.422 0.010 . 1 . . . . . 108 ARG H . 50173 1 367 . 1 . 1 107 107 ARG C C 13 180.960 0.010 . 1 . . . . . 108 ARG C . 50173 1 368 . 1 . 1 107 107 ARG CA C 13 61.144 0.051 . 1 . . . . . 108 ARG CA . 50173 1 369 . 1 . 1 107 107 ARG CB C 13 33.074 0.000 . 1 . . . . . 108 ARG CB . 50173 1 370 . 1 . 1 107 107 ARG N N 15 118.418 0.063 . 1 . . . . . 108 ARG N . 50173 1 371 . 1 . 1 108 108 TYR H H 1 7.535 0.014 . 1 . . . . . 109 TYR H . 50173 1 372 . 1 . 1 108 108 TYR C C 13 178.966 0.000 . 1 . . . . . 109 TYR C . 50173 1 373 . 1 . 1 108 108 TYR CA C 13 60.419 0.050 . 1 . . . . . 109 TYR CA . 50173 1 374 . 1 . 1 108 108 TYR CB C 13 44.247 0.000 . 1 . . . . . 109 TYR CB . 50173 1 375 . 1 . 1 108 108 TYR N N 15 115.308 0.109 . 1 . . . . . 109 TYR N . 50173 1 376 . 1 . 1 109 109 ALA H H 1 8.638 0.020 . 1 . . . . . 110 ALA H . 50173 1 377 . 1 . 1 109 109 ALA C C 13 179.275 0.025 . 1 . . . . . 110 ALA C . 50173 1 378 . 1 . 1 109 109 ALA CA C 13 53.802 0.023 . 1 . . . . . 110 ALA CA . 50173 1 379 . 1 . 1 109 109 ALA CB C 13 24.142 0.089 . 1 . . . . . 110 ALA CB . 50173 1 380 . 1 . 1 109 109 ALA N N 15 122.995 0.235 . 1 . . . . . 110 ALA N . 50173 1 381 . 1 . 1 110 110 SER H H 1 8.751 0.041 . 1 . . . . . 111 SER H . 50173 1 382 . 1 . 1 110 110 SER C C 13 178.245 0.000 . 1 . . . . . 111 SER C . 50173 1 383 . 1 . 1 110 110 SER CA C 13 61.813 0.039 . 1 . . . . . 111 SER CA . 50173 1 384 . 1 . 1 110 110 SER CB C 13 66.699 0.000 . 1 . . . . . 111 SER CB . 50173 1 385 . 1 . 1 110 110 SER N N 15 116.354 0.111 . 1 . . . . . 111 SER N . 50173 1 386 . 1 . 1 111 111 GLU H H 1 9.016 0.010 . 1 . . . . . 112 GLU H . 50173 1 387 . 1 . 1 111 111 GLU C C 13 179.452 0.000 . 1 . . . . . 112 GLU C . 50173 1 388 . 1 . 1 111 111 GLU CA C 13 61.162 0.003 . 1 . . . . . 112 GLU CA . 50173 1 389 . 1 . 1 111 111 GLU N N 15 125.088 0.082 . 1 . . . . . 112 GLU N . 50173 1 390 . 1 . 1 112 112 ASN H H 1 8.337 0.025 . 1 . . . . . 113 ASN H . 50173 1 391 . 1 . 1 112 112 ASN C C 13 177.008 0.038 . 1 . . . . . 113 ASN C . 50173 1 392 . 1 . 1 112 112 ASN CA C 13 55.418 0.043 . 1 . . . . . 113 ASN CA . 50173 1 393 . 1 . 1 112 112 ASN N N 15 116.669 0.179 . 1 . . . . . 113 ASN N . 50173 1 394 . 1 . 1 113 113 VAL H H 1 7.063 0.032 . 1 . . . . . 114 VAL H . 50173 1 395 . 1 . 1 113 113 VAL C C 13 176.840 0.018 . 1 . . . . . 114 VAL C . 50173 1 396 . 1 . 1 113 113 VAL CA C 13 65.057 0.018 . 1 . . . . . 114 VAL CA . 50173 1 397 . 1 . 1 113 113 VAL CB C 13 34.612 0.000 . 1 . . . . . 114 VAL CB . 50173 1 398 . 1 . 1 113 113 VAL N N 15 120.006 0.094 . 1 . . . . . 114 VAL N . 50173 1 399 . 1 . 1 114 114 ASN H H 1 7.751 0.010 . 1 . . . . . 115 ASN H . 50173 1 400 . 1 . 1 114 114 ASN C C 13 177.253 0.008 . 1 . . . . . 115 ASN C . 50173 1 401 . 1 . 1 114 114 ASN CA C 13 58.450 0.023 . 1 . . . . . 115 ASN CA . 50173 1 402 . 1 . 1 114 114 ASN CB C 13 43.680 0.000 . 1 . . . . . 115 ASN CB . 50173 1 403 . 1 . 1 114 114 ASN N N 15 125.415 0.153 . 1 . . . . . 115 ASN N . 50173 1 404 . 1 . 1 115 115 LYS H H 1 8.448 0.014 . 1 . . . . . 116 LYS H . 50173 1 405 . 1 . 1 115 115 LYS C C 13 177.092 0.014 . 1 . . . . . 116 LYS C . 50173 1 406 . 1 . 1 115 115 LYS CA C 13 57.739 0.016 . 1 . . . . . 116 LYS CA . 50173 1 407 . 1 . 1 115 115 LYS CB C 13 39.617 0.000 . 1 . . . . . 116 LYS CB . 50173 1 408 . 1 . 1 115 115 LYS N N 15 121.332 0.134 . 1 . . . . . 116 LYS N . 50173 1 409 . 1 . 1 116 116 LEU H H 1 7.707 0.015 . 1 . . . . . 117 LEU H . 50173 1 410 . 1 . 1 116 116 LEU C C 13 175.387 0.000 . 1 . . . . . 117 LEU C . 50173 1 411 . 1 . 1 116 116 LEU CA C 13 57.841 0.036 . 1 . . . . . 117 LEU CA . 50173 1 412 . 1 . 1 116 116 LEU CB C 13 49.892 0.000 . 1 . . . . . 117 LEU CB . 50173 1 413 . 1 . 1 116 116 LEU N N 15 121.677 0.102 . 1 . . . . . 117 LEU N . 50173 1 414 . 1 . 1 117 117 LEU H H 1 8.681 0.013 . 1 . . . . . 118 LEU H . 50173 1 415 . 1 . 1 117 117 LEU C C 13 176.193 0.000 . 1 . . . . . 118 LEU C . 50173 1 416 . 1 . 1 117 117 LEU CA C 13 56.345 0.010 . 1 . . . . . 118 LEU CA . 50173 1 417 . 1 . 1 117 117 LEU N N 15 129.451 0.114 . 1 . . . . . 118 LEU N . 50173 1 418 . 1 . 1 118 118 VAL H H 1 9.348 0.014 . 1 . . . . . 119 VAL H . 50173 1 419 . 1 . 1 118 118 VAL CA C 13 62.222 0.048 . 1 . . . . . 119 VAL CA . 50173 1 420 . 1 . 1 118 118 VAL CB C 13 38.692 0.000 . 1 . . . . . 119 VAL CB . 50173 1 421 . 1 . 1 118 118 VAL N N 15 127.015 0.105 . 1 . . . . . 119 VAL N . 50173 1 422 . 1 . 1 119 119 GLY H H 1 8.122 0.014 . 1 . . . . . 120 GLY H . 50173 1 423 . 1 . 1 119 119 GLY CA C 13 47.045 0.021 . 1 . . . . . 120 GLY CA . 50173 1 424 . 1 . 1 119 119 GLY N N 15 113.455 0.152 . 1 . . . . . 120 GLY N . 50173 1 425 . 1 . 1 120 120 ASN H H 1 9.104 0.012 . 1 . . . . . 121 ASN H . 50173 1 426 . 1 . 1 120 120 ASN CA C 13 54.104 0.022 . 1 . . . . . 121 ASN CA . 50173 1 427 . 1 . 1 120 120 ASN CB C 13 44.170 0.000 . 1 . . . . . 121 ASN CB . 50173 1 428 . 1 . 1 120 120 ASN N N 15 124.378 0.084 . 1 . . . . . 121 ASN N . 50173 1 429 . 1 . 1 121 121 LYS H H 1 7.246 0.020 . 1 . . . . . 122 LYS H . 50173 1 430 . 1 . 1 121 121 LYS CA C 13 60.199 0.027 . 1 . . . . . 122 LYS CA . 50173 1 431 . 1 . 1 121 121 LYS N N 15 113.134 0.090 . 1 . . . . . 122 LYS N . 50173 1 432 . 1 . 1 122 122 SER H H 1 8.956 0.017 . 1 . . . . . 123 SER H . 50173 1 433 . 1 . 1 122 122 SER CA C 13 63.348 0.051 . 1 . . . . . 123 SER CA . 50173 1 434 . 1 . 1 122 122 SER CB C 13 66.068 0.000 . 1 . . . . . 123 SER CB . 50173 1 435 . 1 . 1 122 122 SER N N 15 115.245 0.069 . 1 . . . . . 123 SER N . 50173 1 436 . 1 . 1 123 123 ASP H H 1 8.492 0.039 . 1 . . . . . 124 ASP H . 50173 1 437 . 1 . 1 123 123 ASP CA C 13 56.981 0.007 . 1 . . . . . 124 ASP CA . 50173 1 438 . 1 . 1 123 123 ASP CB C 13 43.814 0.000 . 1 . . . . . 124 ASP CB . 50173 1 439 . 1 . 1 123 123 ASP N N 15 117.228 0.186 . 1 . . . . . 124 ASP N . 50173 1 440 . 1 . 1 124 124 LEU H H 1 7.865 0.018 . 1 . . . . . 125 LEU H . 50173 1 441 . 1 . 1 124 124 LEU CA C 13 55.508 0.013 . 1 . . . . . 125 LEU CA . 50173 1 442 . 1 . 1 124 124 LEU CB C 13 43.961 0.000 . 1 . . . . . 125 LEU CB . 50173 1 443 . 1 . 1 124 124 LEU N N 15 125.742 0.109 . 1 . . . . . 125 LEU N . 50173 1 444 . 1 . 1 125 125 THR H H 1 7.831 0.014 . 1 . . . . . 126 THR H . 50173 1 445 . 1 . 1 125 125 THR CA C 13 68.422 0.000 . 1 . . . . . 126 THR CA . 50173 1 446 . 1 . 1 125 125 THR CB C 13 71.183 0.000 . 1 . . . . . 126 THR CB . 50173 1 447 . 1 . 1 125 125 THR N N 15 113.609 0.119 . 1 . . . . . 126 THR N . 50173 1 448 . 1 . 1 126 126 THR C C 13 177.899 0.000 . 1 . . . . . 127 THR C . 50173 1 449 . 1 . 1 126 126 THR CA C 13 66.029 0.010 . 1 . . . . . 127 THR CA . 50173 1 450 . 1 . 1 127 127 LYS H H 1 7.298 0.010 . 1 . . . . . 128 LYS H . 50173 1 451 . 1 . 1 127 127 LYS C C 13 177.750 0.015 . 1 . . . . . 128 LYS C . 50173 1 452 . 1 . 1 127 127 LYS CA C 13 57.379 0.017 . 1 . . . . . 128 LYS CA . 50173 1 453 . 1 . 1 127 127 LYS CB C 13 34.598 0.000 . 1 . . . . . 128 LYS CB . 50173 1 454 . 1 . 1 127 127 LYS N N 15 120.463 0.070 . 1 . . . . . 128 LYS N . 50173 1 455 . 1 . 1 128 128 LYS H H 1 7.030 0.014 . 1 . . . . . 129 LYS H . 50173 1 456 . 1 . 1 128 128 LYS C C 13 178.906 0.025 . 1 . . . . . 129 LYS C . 50173 1 457 . 1 . 1 128 128 LYS CA C 13 61.529 0.022 . 1 . . . . . 129 LYS CA . 50173 1 458 . 1 . 1 128 128 LYS CB C 13 36.212 0.000 . 1 . . . . . 129 LYS CB . 50173 1 459 . 1 . 1 128 128 LYS N N 15 122.442 0.095 . 1 . . . . . 129 LYS N . 50173 1 460 . 1 . 1 129 129 VAL H H 1 8.787 0.018 . 1 . . . . . 130 VAL H . 50173 1 461 . 1 . 1 129 129 VAL C C 13 177.913 0.003 . 1 . . . . . 130 VAL C . 50173 1 462 . 1 . 1 129 129 VAL CA C 13 63.993 0.054 . 1 . . . . . 130 VAL CA . 50173 1 463 . 1 . 1 129 129 VAL CB C 13 36.635 0.000 . 1 . . . . . 130 VAL CB . 50173 1 464 . 1 . 1 129 129 VAL N N 15 120.875 0.192 . 1 . . . . . 130 VAL N . 50173 1 465 . 1 . 1 130 130 VAL H H 1 7.560 0.024 . 1 . . . . . 131 VAL H . 50173 1 466 . 1 . 1 130 130 VAL C C 13 177.914 0.023 . 1 . . . . . 131 VAL C . 50173 1 467 . 1 . 1 130 130 VAL CA C 13 64.363 0.008 . 1 . . . . . 131 VAL CA . 50173 1 468 . 1 . 1 130 130 VAL CB C 13 34.227 0.000 . 1 . . . . . 131 VAL CB . 50173 1 469 . 1 . 1 130 130 VAL N N 15 124.614 0.178 . 1 . . . . . 131 VAL N . 50173 1 470 . 1 . 1 131 131 ASP H H 1 8.620 0.017 . 1 . . . . . 132 ASP H . 50173 1 471 . 1 . 1 131 131 ASP C C 13 179.203 0.000 . 1 . . . . . 132 ASP C . 50173 1 472 . 1 . 1 131 131 ASP CA C 13 57.366 0.000 . 1 . . . . . 132 ASP CA . 50173 1 473 . 1 . 1 131 131 ASP CB C 13 44.706 0.000 . 1 . . . . . 132 ASP CB . 50173 1 474 . 1 . 1 131 131 ASP N N 15 130.586 0.130 . 1 . . . . . 132 ASP N . 50173 1 475 . 1 . 1 132 132 ASN H H 1 8.806 0.023 . 1 . . . . . 133 ASN H . 50173 1 476 . 1 . 1 132 132 ASN C C 13 179.800 0.000 . 1 . . . . . 133 ASN C . 50173 1 477 . 1 . 1 132 132 ASN CA C 13 59.229 0.023 . 1 . . . . . 133 ASN CA . 50173 1 478 . 1 . 1 132 132 ASN N N 15 124.242 0.026 . 1 . . . . . 133 ASN N . 50173 1 479 . 1 . 1 133 133 THR H H 1 8.425 0.018 . 1 . . . . . 134 THR H . 50173 1 480 . 1 . 1 133 133 THR C C 13 179.194 0.000 . 1 . . . . . 134 THR C . 50173 1 481 . 1 . 1 133 133 THR CA C 13 68.735 0.018 . 1 . . . . . 134 THR CA . 50173 1 482 . 1 . 1 133 133 THR CB C 13 70.906 0.000 . 1 . . . . . 134 THR CB . 50173 1 483 . 1 . 1 133 133 THR N N 15 116.938 0.098 . 1 . . . . . 134 THR N . 50173 1 484 . 1 . 1 134 134 THR H H 1 7.390 0.008 . 1 . . . . . 135 THR H . 50173 1 485 . 1 . 1 134 134 THR C C 13 178.757 0.026 . 1 . . . . . 135 THR C . 50173 1 486 . 1 . 1 134 134 THR CA C 13 68.603 0.050 . 1 . . . . . 135 THR CA . 50173 1 487 . 1 . 1 134 134 THR CB C 13 71.516 0.000 . 1 . . . . . 135 THR CB . 50173 1 488 . 1 . 1 134 134 THR N N 15 121.422 0.072 . 1 . . . . . 135 THR N . 50173 1 489 . 1 . 1 135 135 ALA H H 1 7.215 0.012 . 1 . . . . . 136 ALA H . 50173 1 490 . 1 . 1 135 135 ALA C C 13 181.172 0.043 . 1 . . . . . 136 ALA C . 50173 1 491 . 1 . 1 135 135 ALA CA C 13 57.339 0.013 . 1 . . . . . 136 ALA CA . 50173 1 492 . 1 . 1 135 135 ALA CB C 13 22.828 0.000 . 1 . . . . . 136 ALA CB . 50173 1 493 . 1 . 1 135 135 ALA N N 15 126.332 0.114 . 1 . . . . . 136 ALA N . 50173 1 494 . 1 . 1 136 136 LYS H H 1 8.028 0.015 . 1 . . . . . 137 LYS H . 50173 1 495 . 1 . 1 136 136 LYS C C 13 180.767 0.023 . 1 . . . . . 137 LYS C . 50173 1 496 . 1 . 1 136 136 LYS CA C 13 61.906 0.016 . 1 . . . . . 137 LYS CA . 50173 1 497 . 1 . 1 136 136 LYS N N 15 119.359 0.150 . 1 . . . . . 137 LYS N . 50173 1 498 . 1 . 1 137 137 GLU H H 1 7.861 0.014 . 1 . . . . . 138 GLU H . 50173 1 499 . 1 . 1 137 137 GLU C C 13 182.462 0.037 . 1 . . . . . 138 GLU C . 50173 1 500 . 1 . 1 137 137 GLU CA C 13 62.343 0.050 . 1 . . . . . 138 GLU CA . 50173 1 501 . 1 . 1 137 137 GLU CB C 13 31.777 0.000 . 1 . . . . . 138 GLU CB . 50173 1 502 . 1 . 1 137 137 GLU N N 15 119.695 0.139 . 1 . . . . . 138 GLU N . 50173 1 503 . 1 . 1 138 138 PHE H H 1 7.810 0.013 . 1 . . . . . 139 PHE H . 50173 1 504 . 1 . 1 138 138 PHE C C 13 180.910 0.035 . 1 . . . . . 139 PHE C . 50173 1 505 . 1 . 1 138 138 PHE CA C 13 62.562 0.054 . 1 . . . . . 139 PHE CA . 50173 1 506 . 1 . 1 138 138 PHE CB C 13 41.711 0.000 . 1 . . . . . 139 PHE CB . 50173 1 507 . 1 . 1 138 138 PHE N N 15 122.882 0.141 . 1 . . . . . 139 PHE N . 50173 1 508 . 1 . 1 139 139 ALA H H 1 8.905 0.013 . 1 . . . . . 140 ALA H . 50173 1 509 . 1 . 1 139 139 ALA C C 13 182.991 0.043 . 1 . . . . . 140 ALA C . 50173 1 510 . 1 . 1 139 139 ALA CA C 13 58.723 0.030 . 1 . . . . . 140 ALA CA . 50173 1 511 . 1 . 1 139 139 ALA CB C 13 20.729 0.000 . 1 . . . . . 140 ALA CB . 50173 1 512 . 1 . 1 139 139 ALA N N 15 126.636 0.122 . 1 . . . . . 140 ALA N . 50173 1 513 . 1 . 1 140 140 ASP H H 1 9.360 0.017 . 1 . . . . . 141 ASP H . 50173 1 514 . 1 . 1 140 140 ASP C C 13 183.032 0.035 . 1 . . . . . 141 ASP C . 50173 1 515 . 1 . 1 140 140 ASP CA C 13 59.959 0.017 . 1 . . . . . 141 ASP CA . 50173 1 516 . 1 . 1 140 140 ASP CB C 13 42.378 0.000 . 1 . . . . . 141 ASP CB . 50173 1 517 . 1 . 1 140 140 ASP N N 15 119.774 0.113 . 1 . . . . . 141 ASP N . 50173 1 518 . 1 . 1 141 141 SER H H 1 8.028 0.015 . 1 . . . . . 142 SER H . 50173 1 519 . 1 . 1 141 141 SER C C 13 177.810 0.013 . 1 . . . . . 142 SER C . 50173 1 520 . 1 . 1 141 141 SER CA C 13 64.184 0.034 . 1 . . . . . 142 SER CA . 50173 1 521 . 1 . 1 141 141 SER CB C 13 65.347 0.000 . 1 . . . . . 142 SER CB . 50173 1 522 . 1 . 1 141 141 SER N N 15 119.421 0.156 . 1 . . . . . 142 SER N . 50173 1 523 . 1 . 1 142 142 LEU H H 1 7.179 0.019 . 1 . . . . . 143 LEU H . 50173 1 524 . 1 . 1 142 142 LEU C C 13 180.094 0.043 . 1 . . . . . 143 LEU C . 50173 1 525 . 1 . 1 142 142 LEU CA C 13 57.090 0.029 . 1 . . . . . 143 LEU CA . 50173 1 526 . 1 . 1 142 142 LEU CB C 13 46.350 0.000 . 1 . . . . . 143 LEU CB . 50173 1 527 . 1 . 1 142 142 LEU N N 15 122.784 0.093 . 1 . . . . . 143 LEU N . 50173 1 528 . 1 . 1 143 143 GLY H H 1 8.004 0.018 . 1 . . . . . 144 GLY H . 50173 1 529 . 1 . 1 143 143 GLY C C 13 177.578 0.033 . 1 . . . . . 144 GLY C . 50173 1 530 . 1 . 1 143 143 GLY CA C 13 48.914 0.007 . 1 . . . . . 144 GLY CA . 50173 1 531 . 1 . 1 143 143 GLY N N 15 111.007 0.075 . 1 . . . . . 144 GLY N . 50173 1 532 . 1 . 1 144 144 ILE H H 1 7.833 0.012 . 1 . . . . . 145 ILE H . 50173 1 533 . 1 . 1 144 144 ILE C C 13 175.506 0.000 . 1 . . . . . 145 ILE C . 50173 1 534 . 1 . 1 144 144 ILE CA C 13 60.711 0.000 . 1 . . . . . 145 ILE CA . 50173 1 535 . 1 . 1 144 144 ILE CB C 13 42.154 0.000 . 1 . . . . . 145 ILE CB . 50173 1 536 . 1 . 1 144 144 ILE N N 15 117.390 0.094 . 1 . . . . . 145 ILE N . 50173 1 537 . 1 . 1 145 145 PRO C C 13 176.812 0.000 . 1 . . . . . 146 PRO C . 50173 1 538 . 1 . 1 145 145 PRO CA C 13 65.061 0.004 . 1 . . . . . 146 PRO CA . 50173 1 539 . 1 . 1 146 146 PHE H H 1 7.907 0.019 . 1 . . . . . 147 PHE H . 50173 1 540 . 1 . 1 146 146 PHE C C 13 177.378 0.006 . 1 . . . . . 147 PHE C . 50173 1 541 . 1 . 1 146 146 PHE CA C 13 57.939 0.015 . 1 . . . . . 147 PHE CA . 50173 1 542 . 1 . 1 146 146 PHE CB C 13 34.269 0.000 . 1 . . . . . 147 PHE CB . 50173 1 543 . 1 . 1 146 146 PHE N N 15 121.052 0.135 . 1 . . . . . 147 PHE N . 50173 1 544 . 1 . 1 147 147 LEU H H 1 8.042 0.011 . 1 . . . . . 148 LEU H . 50173 1 545 . 1 . 1 147 147 LEU C C 13 176.128 0.033 . 1 . . . . . 148 LEU C . 50173 1 546 . 1 . 1 147 147 LEU CA C 13 57.266 0.006 . 1 . . . . . 148 LEU CA . 50173 1 547 . 1 . 1 147 147 LEU CB C 13 49.737 0.000 . 1 . . . . . 148 LEU CB . 50173 1 548 . 1 . 1 147 147 LEU N N 15 129.428 0.110 . 1 . . . . . 148 LEU N . 50173 1 549 . 1 . 1 148 148 GLU H H 1 8.022 0.018 . 1 . . . . . 149 GLU H . 50173 1 550 . 1 . 1 148 148 GLU C C 13 180.168 0.008 . 1 . . . . . 149 GLU C . 50173 1 551 . 1 . 1 148 148 GLU CA C 13 56.889 0.012 . 1 . . . . . 149 GLU CA . 50173 1 552 . 1 . 1 148 148 GLU CB C 13 34.891 0.000 . 1 . . . . . 149 GLU CB . 50173 1 553 . 1 . 1 148 148 GLU N N 15 118.380 0.185 . 1 . . . . . 149 GLU N . 50173 1 554 . 1 . 1 149 149 THR H H 1 9.281 0.016 . 1 . . . . . 150 THR H . 50173 1 555 . 1 . 1 149 149 THR C C 13 177.805 0.037 . 1 . . . . . 150 THR C . 50173 1 556 . 1 . 1 149 149 THR CA C 13 62.657 0.029 . 1 . . . . . 150 THR CA . 50173 1 557 . 1 . 1 149 149 THR CB C 13 76.478 0.012 . 1 . . . . . 150 THR CB . 50173 1 558 . 1 . 1 149 149 THR N N 15 114.653 0.080 . 1 . . . . . 150 THR N . 50173 1 559 . 1 . 1 150 150 SER H H 1 8.218 0.008 . 1 . . . . . 151 SER H . 50173 1 560 . 1 . 1 150 150 SER C C 13 178.517 0.000 . 1 . . . . . 151 SER C . 50173 1 561 . 1 . 1 150 150 SER CA C 13 59.419 0.022 . 1 . . . . . 151 SER CA . 50173 1 562 . 1 . 1 150 150 SER CB C 13 67.219 0.000 . 1 . . . . . 151 SER CB . 50173 1 563 . 1 . 1 150 150 SER N N 15 112.697 0.077 . 1 . . . . . 151 SER N . 50173 1 564 . 1 . 1 151 151 ALA H H 1 9.059 0.020 . 1 . . . . . 152 ALA H . 50173 1 565 . 1 . 1 151 151 ALA C C 13 180.795 0.024 . 1 . . . . . 152 ALA C . 50173 1 566 . 1 . 1 151 151 ALA CA C 13 58.742 0.020 . 1 . . . . . 152 ALA CA . 50173 1 567 . 1 . 1 151 151 ALA N N 15 134.271 0.053 . 1 . . . . . 152 ALA N . 50173 1 568 . 1 . 1 152 152 LYS H H 1 7.117 0.026 . 1 . . . . . 153 LYS H . 50173 1 569 . 1 . 1 152 152 LYS C C 13 179.526 0.000 . 1 . . . . . 153 LYS C . 50173 1 570 . 1 . 1 152 152 LYS CA C 13 61.117 0.055 . 1 . . . . . 153 LYS CA . 50173 1 571 . 1 . 1 152 152 LYS N N 15 119.074 0.125 . 1 . . . . . 153 LYS N . 50173 1 572 . 1 . 1 153 153 ASN H H 1 7.983 0.011 . 1 . . . . . 154 ASN H . 50173 1 573 . 1 . 1 153 153 ASN C C 13 177.851 0.008 . 1 . . . . . 154 ASN C . 50173 1 574 . 1 . 1 153 153 ASN CA C 13 54.803 0.046 . 1 . . . . . 154 ASN CA . 50173 1 575 . 1 . 1 153 153 ASN CB C 13 40.735 0.039 . 1 . . . . . 154 ASN CB . 50173 1 576 . 1 . 1 153 153 ASN N N 15 115.490 0.160 . 1 . . . . . 154 ASN N . 50173 1 577 . 1 . 1 154 154 ALA H H 1 7.771 0.010 . 1 . . . . . 155 ALA H . 50173 1 578 . 1 . 1 154 154 ALA C C 13 178.894 0.032 . 1 . . . . . 155 ALA C . 50173 1 579 . 1 . 1 154 154 ALA CA C 13 57.689 0.049 . 1 . . . . . 155 ALA CA . 50173 1 580 . 1 . 1 154 154 ALA CB C 13 19.871 0.003 . 1 . . . . . 155 ALA CB . 50173 1 581 . 1 . 1 154 154 ALA N N 15 120.146 0.062 . 1 . . . . . 155 ALA N . 50173 1 582 . 1 . 1 155 155 THR H H 1 8.105 0.014 . 1 . . . . . 156 THR H . 50173 1 583 . 1 . 1 155 155 THR C C 13 177.589 0.019 . 1 . . . . . 156 THR C . 50173 1 584 . 1 . 1 155 155 THR CA C 13 67.020 0.007 . 1 . . . . . 156 THR CA . 50173 1 585 . 1 . 1 155 155 THR CB C 13 71.734 0.000 . 1 . . . . . 156 THR CB . 50173 1 586 . 1 . 1 155 155 THR N N 15 118.557 0.091 . 1 . . . . . 156 THR N . 50173 1 587 . 1 . 1 156 156 ASN H H 1 9.388 0.018 . 1 . . . . . 157 ASN H . 50173 1 588 . 1 . 1 156 156 ASN C C 13 177.185 0.040 . 1 . . . . . 157 ASN C . 50173 1 589 . 1 . 1 156 156 ASN CA C 13 57.042 0.071 . 1 . . . . . 157 ASN CA . 50173 1 590 . 1 . 1 156 156 ASN CB C 13 39.680 0.015 . 1 . . . . . 157 ASN CB . 50173 1 591 . 1 . 1 156 156 ASN N N 15 122.100 0.136 . 1 . . . . . 157 ASN N . 50173 1 592 . 1 . 1 157 157 VAL H H 1 7.695 0.011 . 1 . . . . . 158 VAL H . 50173 1 593 . 1 . 1 157 157 VAL C C 13 179.789 0.030 . 1 . . . . . 158 VAL C . 50173 1 594 . 1 . 1 157 157 VAL CA C 13 71.056 0.056 . 1 . . . . . 158 VAL CA . 50173 1 595 . 1 . 1 157 157 VAL CB C 13 33.376 0.070 . 1 . . . . . 158 VAL CB . 50173 1 596 . 1 . 1 157 157 VAL N N 15 123.248 0.067 . 1 . . . . . 158 VAL N . 50173 1 597 . 1 . 1 158 158 GLU H H 1 8.778 0.013 . 1 . . . . . 159 GLU H . 50173 1 598 . 1 . 1 158 158 GLU C C 13 181.468 0.028 . 1 . . . . . 159 GLU C . 50173 1 599 . 1 . 1 158 158 GLU CA C 13 63.187 0.018 . 1 . . . . . 159 GLU CA . 50173 1 600 . 1 . 1 158 158 GLU CB C 13 31.809 0.000 . 1 . . . . . 159 GLU CB . 50173 1 601 . 1 . 1 158 158 GLU N N 15 120.734 0.096 . 1 . . . . . 159 GLU N . 50173 1 602 . 1 . 1 159 159 GLN H H 1 8.510 0.019 . 1 . . . . . 160 GLN H . 50173 1 603 . 1 . 1 159 159 GLN C C 13 181.171 0.019 . 1 . . . . . 160 GLN C . 50173 1 604 . 1 . 1 159 159 GLN CA C 13 61.876 0.048 . 1 . . . . . 160 GLN CA . 50173 1 605 . 1 . 1 159 159 GLN CB C 13 30.164 0.000 . 1 . . . . . 160 GLN CB . 50173 1 606 . 1 . 1 159 159 GLN N N 15 117.958 0.212 . 1 . . . . . 160 GLN N . 50173 1 607 . 1 . 1 160 160 ALA H H 1 8.194 0.016 . 1 . . . . . 161 ALA H . 50173 1 608 . 1 . 1 160 160 ALA C C 13 180.571 0.031 . 1 . . . . . 161 ALA C . 50173 1 609 . 1 . 1 160 160 ALA CA C 13 58.441 0.022 . 1 . . . . . 161 ALA CA . 50173 1 610 . 1 . 1 160 160 ALA N N 15 125.453 0.131 . 1 . . . . . 161 ALA N . 50173 1 611 . 1 . 1 161 161 PHE H H 1 7.030 0.021 . 1 . . . . . 162 PHE H . 50173 1 612 . 1 . 1 161 161 PHE C C 13 180.899 0.000 . 1 . . . . . 162 PHE C . 50173 1 613 . 1 . 1 161 161 PHE CA C 13 65.544 0.010 . 1 . . . . . 162 PHE CA . 50173 1 614 . 1 . 1 161 161 PHE CB C 13 42.576 0.000 . 1 . . . . . 162 PHE CB . 50173 1 615 . 1 . 1 161 161 PHE N N 15 115.109 0.110 . 1 . . . . . 162 PHE N . 50173 1 616 . 1 . 1 162 162 MET H H 1 8.850 0.017 . 1 . . . . . 163 MET H . 50173 1 617 . 1 . 1 162 162 MET C C 13 181.906 0.033 . 1 . . . . . 163 MET C . 50173 1 618 . 1 . 1 162 162 MET CA C 13 60.856 0.042 . 1 . . . . . 163 MET CA . 50173 1 619 . 1 . 1 162 162 MET N N 15 118.981 0.121 . 1 . . . . . 163 MET N . 50173 1 620 . 1 . 1 163 163 THR H H 1 8.585 0.021 . 1 . . . . . 164 THR H . 50173 1 621 . 1 . 1 163 163 THR C C 13 178.531 0.000 . 1 . . . . . 164 THR C . 50173 1 622 . 1 . 1 163 163 THR CA C 13 69.712 0.037 . 1 . . . . . 164 THR CA . 50173 1 623 . 1 . 1 163 163 THR CB C 13 71.205 0.000 . 1 . . . . . 164 THR CB . 50173 1 624 . 1 . 1 163 163 THR N N 15 119.510 0.169 . 1 . . . . . 164 THR N . 50173 1 625 . 1 . 1 164 164 MET H H 1 7.491 0.018 . 1 . . . . . 165 MET H . 50173 1 626 . 1 . 1 164 164 MET C C 13 179.552 0.032 . 1 . . . . . 165 MET C . 50173 1 627 . 1 . 1 164 164 MET CA C 13 60.929 0.030 . 1 . . . . . 165 MET CA . 50173 1 628 . 1 . 1 164 164 MET CB C 13 34.854 0.000 . 1 . . . . . 165 MET CB . 50173 1 629 . 1 . 1 164 164 MET N N 15 121.086 0.119 . 1 . . . . . 165 MET N . 50173 1 630 . 1 . 1 165 165 ALA H H 1 8.404 0.024 . 1 . . . . . 166 ALA H . 50173 1 631 . 1 . 1 165 165 ALA C C 13 180.745 0.028 . 1 . . . . . 166 ALA C . 50173 1 632 . 1 . 1 165 165 ALA CA C 13 58.342 0.019 . 1 . . . . . 166 ALA CA . 50173 1 633 . 1 . 1 165 165 ALA CB C 13 21.463 0.000 . 1 . . . . . 166 ALA CB . 50173 1 634 . 1 . 1 165 165 ALA N N 15 120.820 0.155 . 1 . . . . . 166 ALA N . 50173 1 635 . 1 . 1 166 166 ALA H H 1 8.353 0.019 . 1 . . . . . 167 ALA H . 50173 1 636 . 1 . 1 166 166 ALA C C 13 183.542 0.045 . 1 . . . . . 167 ALA C . 50173 1 637 . 1 . 1 166 166 ALA CA C 13 57.825 0.009 . 1 . . . . . 167 ALA CA . 50173 1 638 . 1 . 1 166 166 ALA CB C 13 20.922 0.000 . 1 . . . . . 167 ALA CB . 50173 1 639 . 1 . 1 166 166 ALA N N 15 120.468 0.115 . 1 . . . . . 167 ALA N . 50173 1 640 . 1 . 1 167 167 GLU H H 1 8.185 0.016 . 1 . . . . . 168 GLU H . 50173 1 641 . 1 . 1 167 167 GLU C C 13 181.951 0.036 . 1 . . . . . 168 GLU C . 50173 1 642 . 1 . 1 167 167 GLU CA C 13 61.777 0.023 . 1 . . . . . 168 GLU CA . 50173 1 643 . 1 . 1 167 167 GLU CB C 13 32.012 0.000 . 1 . . . . . 168 GLU CB . 50173 1 644 . 1 . 1 167 167 GLU N N 15 120.401 0.094 . 1 . . . . . 168 GLU N . 50173 1 645 . 1 . 1 168 168 ILE H H 1 7.939 0.012 . 1 . . . . . 169 ILE H . 50173 1 646 . 1 . 1 168 168 ILE C C 13 180.872 0.026 . 1 . . . . . 169 ILE C . 50173 1 647 . 1 . 1 168 168 ILE CA C 13 67.148 0.043 . 1 . . . . . 169 ILE CA . 50173 1 648 . 1 . 1 168 168 ILE CB C 13 41.269 0.000 . 1 . . . . . 169 ILE CB . 50173 1 649 . 1 . 1 168 168 ILE N N 15 122.123 0.086 . 1 . . . . . 169 ILE N . 50173 1 650 . 1 . 1 169 169 LYS H H 1 8.215 0.027 . 1 . . . . . 170 LYS H . 50173 1 651 . 1 . 1 169 169 LYS C C 13 181.026 0.000 . 1 . . . . . 170 LYS C . 50173 1 652 . 1 . 1 169 169 LYS CA C 13 62.798 0.046 . 1 . . . . . 170 LYS CA . 50173 1 653 . 1 . 1 169 169 LYS CB C 13 34.954 0.000 . 1 . . . . . 170 LYS CB . 50173 1 654 . 1 . 1 169 169 LYS N N 15 120.307 0.086 . 1 . . . . . 170 LYS N . 50173 1 655 . 1 . 1 170 170 LYS H H 1 7.739 0.016 . 1 . . . . . 171 LYS H . 50173 1 656 . 1 . 1 170 170 LYS C C 13 180.673 0.041 . 1 . . . . . 171 LYS C . 50173 1 657 . 1 . 1 170 170 LYS CA C 13 61.935 0.037 . 1 . . . . . 171 LYS CA . 50173 1 658 . 1 . 1 170 170 LYS CB C 13 35.228 0.000 . 1 . . . . . 171 LYS CB . 50173 1 659 . 1 . 1 170 170 LYS N N 15 119.180 0.093 . 1 . . . . . 171 LYS N . 50173 1 660 . 1 . 1 171 171 ARG H H 1 7.472 0.026 . 1 . . . . . 172 ARG H . 50173 1 661 . 1 . 1 171 171 ARG C C 13 180.101 0.031 . 1 . . . . . 172 ARG C . 50173 1 662 . 1 . 1 171 171 ARG CA C 13 59.964 0.036 . 1 . . . . . 172 ARG CA . 50173 1 663 . 1 . 1 171 171 ARG CB C 13 32.976 0.000 . 1 . . . . . 172 ARG CB . 50173 1 664 . 1 . 1 171 171 ARG N N 15 118.441 0.112 . 1 . . . . . 172 ARG N . 50173 1 665 . 1 . 1 172 172 MET H H 1 8.034 0.012 . 1 . . . . . 173 MET H . 50173 1 666 . 1 . 1 172 172 MET C C 13 179.257 0.021 . 1 . . . . . 173 MET C . 50173 1 667 . 1 . 1 172 172 MET CA C 13 58.725 0.022 . 1 . . . . . 173 MET CA . 50173 1 668 . 1 . 1 172 172 MET CB C 13 34.833 0.000 . 1 . . . . . 173 MET CB . 50173 1 669 . 1 . 1 172 172 MET N N 15 119.462 0.087 . 1 . . . . . 173 MET N . 50173 1 670 . 1 . 1 173 173 GLY H H 1 7.892 0.013 . 1 . . . . . 174 GLY H . 50173 1 671 . 1 . 1 173 173 GLY CA C 13 49.107 0.000 . 1 . . . . . 174 GLY CA . 50173 1 672 . 1 . 1 173 173 GLY N N 15 115.099 0.103 . 1 . . . . . 174 GLY N . 50173 1 stop_ save_