data_50175 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50175 _Entry.Title ; Rab1b bound to GDP (AMPylation at Y77) ; _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 . . . . 50175 2 Katja Barthelmes . . . . 50175 3 Michael Sattler . . . . 50175 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' . 50175 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50175 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 144 50175 '1H chemical shifts' 155 50175 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 . 50175 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50172 'Rab1b bound to GTP' 50175 BMRB 50173 'Rab1b bound to GDP' 50175 BMRB 50174 'Rab1b bound to GTP (AMPylation at Y77)' 50175 BMRB 50176 'Rab1b bound to GTP (Phosphocholination at S76)' 50175 BMRB 50177 'Rab1b bound to GDP (Phosphocholination at S76)' 50175 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50175 _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 . . . . 50175 1 2 Evelyn Ramcke . . . . 50175 1 3 Hyun-Seo Kang . . . . 50175 1 4 Michael Sattler . . . . 50175 1 5 Aymelt Itzen . . . . 50175 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50175 _Assembly.ID 1 _Assembly.Name AMP(Y77)-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 (AMPylation at Y77)' _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 . . . 50175 1 2 GDP 2 $entity_GDP . . no native no no . . . 50175 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1_Rab1b _Entity.Sf_category entity _Entity.Sf_framecode entity_1_Rab1b _Entity.Entry_ID 50175 _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 'AMPylation at Y77' _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 . 50175 1 2 3 PRO . 50175 1 3 4 GLU . 50175 1 4 5 TYR . 50175 1 5 6 ASP . 50175 1 6 7 TYR . 50175 1 7 8 LEU . 50175 1 8 9 PHE . 50175 1 9 10 LYS . 50175 1 10 11 LEU . 50175 1 11 12 LEU . 50175 1 12 13 LEU . 50175 1 13 14 ILE . 50175 1 14 15 GLY . 50175 1 15 16 ASP . 50175 1 16 17 SER . 50175 1 17 18 GLY . 50175 1 18 19 VAL . 50175 1 19 20 GLY . 50175 1 20 21 LYS . 50175 1 21 22 SER . 50175 1 22 23 CYS . 50175 1 23 24 LEU . 50175 1 24 25 LEU . 50175 1 25 26 LEU . 50175 1 26 27 ARG . 50175 1 27 28 PHE . 50175 1 28 29 ALA . 50175 1 29 30 ASP . 50175 1 30 31 ASP . 50175 1 31 32 THR . 50175 1 32 33 TYR . 50175 1 33 34 THR . 50175 1 34 35 GLU . 50175 1 35 36 SER . 50175 1 36 37 TYR . 50175 1 37 38 ILE . 50175 1 38 39 SER . 50175 1 39 40 THR . 50175 1 40 41 ILE . 50175 1 41 42 GLY . 50175 1 42 43 VAL . 50175 1 43 44 ASP . 50175 1 44 45 PHE . 50175 1 45 46 LYS . 50175 1 46 47 ILE . 50175 1 47 48 ARG . 50175 1 48 49 THR . 50175 1 49 50 ILE . 50175 1 50 51 GLU . 50175 1 51 52 LEU . 50175 1 52 53 ASP . 50175 1 53 54 GLY . 50175 1 54 55 LYS . 50175 1 55 56 THR . 50175 1 56 57 ILE . 50175 1 57 58 LYS . 50175 1 58 59 LEU . 50175 1 59 60 GLN . 50175 1 60 61 ILE . 50175 1 61 62 TRP . 50175 1 62 63 ASP . 50175 1 63 64 THR . 50175 1 64 65 ALA . 50175 1 65 66 GLY . 50175 1 66 67 ALA . 50175 1 67 68 GLU . 50175 1 68 69 ARG . 50175 1 69 70 PHE . 50175 1 70 71 ARG . 50175 1 71 72 THR . 50175 1 72 73 ILE . 50175 1 73 74 THR . 50175 1 74 75 SER . 50175 1 75 76 SER . 50175 1 76 77 TYR . 50175 1 77 78 TYR . 50175 1 78 79 ARG . 50175 1 79 80 GLY . 50175 1 80 81 ALA . 50175 1 81 82 HIS . 50175 1 82 83 GLY . 50175 1 83 84 ILE . 50175 1 84 85 ILE . 50175 1 85 86 VAL . 50175 1 86 87 VAL . 50175 1 87 88 TYR . 50175 1 88 89 ASP . 50175 1 89 90 VAL . 50175 1 90 91 THR . 50175 1 91 92 ASP . 50175 1 92 93 GLN . 50175 1 93 94 GLU . 50175 1 94 95 SER . 50175 1 95 96 TYR . 50175 1 96 97 ALA . 50175 1 97 98 ASN . 50175 1 98 99 VAL . 50175 1 99 100 LYS . 50175 1 100 101 GLN . 50175 1 101 102 TRP . 50175 1 102 103 LEU . 50175 1 103 104 GLN . 50175 1 104 105 GLU . 50175 1 105 106 ILE . 50175 1 106 107 ASP . 50175 1 107 108 ARG . 50175 1 108 109 TYR . 50175 1 109 110 ALA . 50175 1 110 111 SER . 50175 1 111 112 GLU . 50175 1 112 113 ASN . 50175 1 113 114 VAL . 50175 1 114 115 ASN . 50175 1 115 116 LYS . 50175 1 116 117 LEU . 50175 1 117 118 LEU . 50175 1 118 119 VAL . 50175 1 119 120 GLY . 50175 1 120 121 ASN . 50175 1 121 122 LYS . 50175 1 122 123 SER . 50175 1 123 124 ASP . 50175 1 124 125 LEU . 50175 1 125 126 THR . 50175 1 126 127 THR . 50175 1 127 128 LYS . 50175 1 128 129 LYS . 50175 1 129 130 VAL . 50175 1 130 131 VAL . 50175 1 131 132 ASP . 50175 1 132 133 ASN . 50175 1 133 134 THR . 50175 1 134 135 THR . 50175 1 135 136 ALA . 50175 1 136 137 LYS . 50175 1 137 138 GLU . 50175 1 138 139 PHE . 50175 1 139 140 ALA . 50175 1 140 141 ASP . 50175 1 141 142 SER . 50175 1 142 143 LEU . 50175 1 143 144 GLY . 50175 1 144 145 ILE . 50175 1 145 146 PRO . 50175 1 146 147 PHE . 50175 1 147 148 LEU . 50175 1 148 149 GLU . 50175 1 149 150 THR . 50175 1 150 151 SER . 50175 1 151 152 ALA . 50175 1 152 153 LYS . 50175 1 153 154 ASN . 50175 1 154 155 ALA . 50175 1 155 156 THR . 50175 1 156 157 ASN . 50175 1 157 158 VAL . 50175 1 158 159 GLU . 50175 1 159 160 GLN . 50175 1 160 161 ALA . 50175 1 161 162 PHE . 50175 1 162 163 MET . 50175 1 163 164 THR . 50175 1 164 165 MET . 50175 1 165 166 ALA . 50175 1 166 167 ALA . 50175 1 167 168 GLU . 50175 1 168 169 ILE . 50175 1 169 170 LYS . 50175 1 170 171 LYS . 50175 1 171 172 ARG . 50175 1 172 173 MET . 50175 1 173 174 GLY . 50175 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 50175 1 . PRO 2 2 50175 1 . GLU 3 3 50175 1 . TYR 4 4 50175 1 . ASP 5 5 50175 1 . TYR 6 6 50175 1 . LEU 7 7 50175 1 . PHE 8 8 50175 1 . LYS 9 9 50175 1 . LEU 10 10 50175 1 . LEU 11 11 50175 1 . LEU 12 12 50175 1 . ILE 13 13 50175 1 . GLY 14 14 50175 1 . ASP 15 15 50175 1 . SER 16 16 50175 1 . GLY 17 17 50175 1 . VAL 18 18 50175 1 . GLY 19 19 50175 1 . LYS 20 20 50175 1 . SER 21 21 50175 1 . CYS 22 22 50175 1 . LEU 23 23 50175 1 . LEU 24 24 50175 1 . LEU 25 25 50175 1 . ARG 26 26 50175 1 . PHE 27 27 50175 1 . ALA 28 28 50175 1 . ASP 29 29 50175 1 . ASP 30 30 50175 1 . THR 31 31 50175 1 . TYR 32 32 50175 1 . THR 33 33 50175 1 . GLU 34 34 50175 1 . SER 35 35 50175 1 . TYR 36 36 50175 1 . ILE 37 37 50175 1 . SER 38 38 50175 1 . THR 39 39 50175 1 . ILE 40 40 50175 1 . GLY 41 41 50175 1 . VAL 42 42 50175 1 . ASP 43 43 50175 1 . PHE 44 44 50175 1 . LYS 45 45 50175 1 . ILE 46 46 50175 1 . ARG 47 47 50175 1 . THR 48 48 50175 1 . ILE 49 49 50175 1 . GLU 50 50 50175 1 . LEU 51 51 50175 1 . ASP 52 52 50175 1 . GLY 53 53 50175 1 . LYS 54 54 50175 1 . THR 55 55 50175 1 . ILE 56 56 50175 1 . LYS 57 57 50175 1 . LEU 58 58 50175 1 . GLN 59 59 50175 1 . ILE 60 60 50175 1 . TRP 61 61 50175 1 . ASP 62 62 50175 1 . THR 63 63 50175 1 . ALA 64 64 50175 1 . GLY 65 65 50175 1 . ALA 66 66 50175 1 . GLU 67 67 50175 1 . ARG 68 68 50175 1 . PHE 69 69 50175 1 . ARG 70 70 50175 1 . THR 71 71 50175 1 . ILE 72 72 50175 1 . THR 73 73 50175 1 . SER 74 74 50175 1 . SER 75 75 50175 1 . TYR 76 76 50175 1 . TYR 77 77 50175 1 . ARG 78 78 50175 1 . GLY 79 79 50175 1 . ALA 80 80 50175 1 . HIS 81 81 50175 1 . GLY 82 82 50175 1 . ILE 83 83 50175 1 . ILE 84 84 50175 1 . VAL 85 85 50175 1 . VAL 86 86 50175 1 . TYR 87 87 50175 1 . ASP 88 88 50175 1 . VAL 89 89 50175 1 . THR 90 90 50175 1 . ASP 91 91 50175 1 . GLN 92 92 50175 1 . GLU 93 93 50175 1 . SER 94 94 50175 1 . TYR 95 95 50175 1 . ALA 96 96 50175 1 . ASN 97 97 50175 1 . VAL 98 98 50175 1 . LYS 99 99 50175 1 . GLN 100 100 50175 1 . TRP 101 101 50175 1 . LEU 102 102 50175 1 . GLN 103 103 50175 1 . GLU 104 104 50175 1 . ILE 105 105 50175 1 . ASP 106 106 50175 1 . ARG 107 107 50175 1 . TYR 108 108 50175 1 . ALA 109 109 50175 1 . SER 110 110 50175 1 . GLU 111 111 50175 1 . ASN 112 112 50175 1 . VAL 113 113 50175 1 . ASN 114 114 50175 1 . LYS 115 115 50175 1 . LEU 116 116 50175 1 . LEU 117 117 50175 1 . VAL 118 118 50175 1 . GLY 119 119 50175 1 . ASN 120 120 50175 1 . LYS 121 121 50175 1 . SER 122 122 50175 1 . ASP 123 123 50175 1 . LEU 124 124 50175 1 . THR 125 125 50175 1 . THR 126 126 50175 1 . LYS 127 127 50175 1 . LYS 128 128 50175 1 . VAL 129 129 50175 1 . VAL 130 130 50175 1 . ASP 131 131 50175 1 . ASN 132 132 50175 1 . THR 133 133 50175 1 . THR 134 134 50175 1 . ALA 135 135 50175 1 . LYS 136 136 50175 1 . GLU 137 137 50175 1 . PHE 138 138 50175 1 . ALA 139 139 50175 1 . ASP 140 140 50175 1 . SER 141 141 50175 1 . LEU 142 142 50175 1 . GLY 143 143 50175 1 . ILE 144 144 50175 1 . PRO 145 145 50175 1 . PHE 146 146 50175 1 . LEU 147 147 50175 1 . GLU 148 148 50175 1 . THR 149 149 50175 1 . SER 150 150 50175 1 . ALA 151 151 50175 1 . LYS 152 152 50175 1 . ASN 153 153 50175 1 . ALA 154 154 50175 1 . THR 155 155 50175 1 . ASN 156 156 50175 1 . VAL 157 157 50175 1 . GLU 158 158 50175 1 . GLN 159 159 50175 1 . ALA 160 160 50175 1 . PHE 161 161 50175 1 . MET 162 162 50175 1 . THR 163 163 50175 1 . MET 164 164 50175 1 . ALA 165 165 50175 1 . ALA 166 166 50175 1 . GLU 167 167 50175 1 . ILE 168 168 50175 1 . LYS 169 169 50175 1 . LYS 170 170 50175 1 . ARG 171 171 50175 1 . MET 172 172 50175 1 . GLY 173 173 50175 1 stop_ save_ save_entity_GDP _Entity.Sf_category entity _Entity.Sf_framecode entity_GDP _Entity.Entry_ID 50175 _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 50175 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 50175 2 GDP 'Three letter code' 50175 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 50175 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 50175 _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 . . . . . . . . . . . . . 50175 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 50175 _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 . . . 50175 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 50175 _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 50175 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 50175 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 50175 GDP O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 50175 GDP QGWNDRXFNXRZMB-UUOKFMHZSA-N InChIKey InChI 1.03 50175 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 50175 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 50175 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 50175 GDP "guanosine 5'-(trihydrogen diphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 50175 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 . 50175 GDP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 14.317 . 18.299 . 28.131 . -6.829 -0.831 -0.300 2 . 50175 GDP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 14.465 . 15.868 . 28.851 . -6.293 -1.885 1.930 3 . 50175 GDP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 12.657 . 17.014 . 29.609 . -5.234 -2.787 -0.301 4 . 50175 GDP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 13.031 . 16.438 . 26.904 . -4.519 -0.438 0.638 5 . 50175 GDP PA PA PA PA . P . . N 0 . . . 1 no no . . . . 12.164 . 17.382 . 25.843 . -3.821 0.633 -0.340 6 . 50175 GDP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 11.308 . 16.310 . 25.239 . -3.718 0.063 -1.702 7 . 50175 GDP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 11.654 . 18.737 . 26.082 . -4.708 1.976 -0.386 8 . 50175 GDP O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 13.417 . 17.470 . 24.852 . -2.348 0.981 0.208 9 . 50175 GDP C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 14.543 . 18.324 . 25.037 . -1.434 1.823 -0.497 10 . 50175 GDP C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 15.043 . 18.710 . 23.648 . -0.133 1.943 0.299 11 . 50175 GDP O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 15.183 . 17.536 . 22.793 . 0.533 0.670 0.344 12 . 50175 GDP C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 13.926 . 19.400 . 22.829 . 0.820 2.933 -0.399 13 . 50175 GDP O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 14.002 . 20.787 . 23.226 . 1.125 4.028 0.467 14 . 50175 GDP C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 14.511 . 19.303 . 21.406 . 2.091 2.098 -0.686 15 . 50175 GDP O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 15.627 . 20.165 . 21.220 . 3.271 2.861 -0.428 16 . 50175 GDP C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 15.015 . 17.874 . 21.438 . 1.952 0.935 0.329 17 . 50175 GDP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 13.968 . 16.928 . 20.922 . 2.691 -0.243 -0.132 18 . 50175 GDP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 13.129 . 16.056 . 21.555 . 2.200 -1.252 -0.908 19 . 50175 GDP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 12.358 . 15.405 . 20.737 . 3.131 -2.134 -1.125 20 . 50175 GDP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 12.701 . 15.869 . 19.474 . 4.272 -1.746 -0.504 21 . 50175 GDP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 12.214 . 15.545 . 18.183 . 5.571 -2.295 -0.396 22 . 50175 GDP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 11.326 . 14.728 . 17.882 . 5.850 -3.350 -0.939 23 . 50175 GDP N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 12.870 . 16.282 . 17.187 . 6.495 -1.620 0.324 24 . 50175 GDP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 13.858 . 17.205 . 17.402 . 6.171 -0.441 0.927 25 . 50175 GDP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 14.348 . 17.795 . 16.316 . 7.130 0.222 1.651 26 . 50175 GDP N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 14.329 . 17.524 . 18.614 . 4.968 0.079 0.834 27 . 50175 GDP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 13.701 . 16.819 . 19.565 . 4.003 -0.529 0.133 28 . 50175 GDP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 no no . . . . 15.376 . 16.131 . 28.902 . -7.033 -2.508 1.908 29 . 50175 GDP HOB3 HOB3 HOB3 HOB3 . H . . N 0 . . . 0 no no . . . . 12.643 . 17.873 . 30.015 . -4.521 -3.259 0.151 30 . 50175 GDP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 no no . . . . 10.749 . 18.789 . 25.799 . -4.818 2.404 0.474 31 . 50175 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 . 50175 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 . 50175 GDP H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 15.955 . 19.324 . 23.692 . -0.349 2.285 1.312 34 . 50175 GDP H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 12.939 . 18.927 . 22.938 . 0.380 3.294 -1.329 35 . 50175 GDP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 13.340 . 21.286 . 22.762 . 1.722 4.683 0.078 36 . 50175 GDP H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 13.729 . 19.439 . 20.644 . 2.088 1.724 -1.710 37 . 50175 GDP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . 15.954 . 20.073 . 20.333 . 3.357 3.652 -0.979 38 . 50175 GDP H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 15.948 . 17.778 . 20.863 . 2.295 1.244 1.316 39 . 50175 GDP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 13.109 . 15.921 . 22.626 . 1.190 -1.310 -1.285 40 . 50175 GDP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 12.593 . 16.120 . 16.240 . 7.392 -1.977 0.412 41 . 50175 GDP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 no no . . . . 15.071 . 18.480 . 16.402 . 8.023 -0.150 1.728 42 . 50175 GDP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 no no . . . . 13.993 . 17.554 . 15.413 . 6.915 1.062 2.086 43 . 50175 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 . 50175 GDP 2 . SING PB O2B no N 2 . 50175 GDP 3 . SING PB O3B no N 3 . 50175 GDP 4 . SING PB O3A no N 4 . 50175 GDP 5 . SING O2B HOB2 no N 5 . 50175 GDP 6 . SING O3B HOB3 no N 6 . 50175 GDP 7 . SING O3A PA no N 7 . 50175 GDP 8 . DOUB PA O1A no N 8 . 50175 GDP 9 . SING PA O2A no N 9 . 50175 GDP 10 . SING PA O5' no N 10 . 50175 GDP 11 . SING O2A HOA2 no N 11 . 50175 GDP 12 . SING O5' C5' no N 12 . 50175 GDP 13 . SING C5' C4' no N 13 . 50175 GDP 14 . SING C5' H5' no N 14 . 50175 GDP 15 . SING C5' H5'' no N 15 . 50175 GDP 16 . SING C4' O4' no N 16 . 50175 GDP 17 . SING C4' C3' no N 17 . 50175 GDP 18 . SING C4' H4' no N 18 . 50175 GDP 19 . SING O4' C1' no N 19 . 50175 GDP 20 . SING C3' O3' no N 20 . 50175 GDP 21 . SING C3' C2' no N 21 . 50175 GDP 22 . SING C3' H3' no N 22 . 50175 GDP 23 . SING O3' HO3' no N 23 . 50175 GDP 24 . SING C2' O2' no N 24 . 50175 GDP 25 . SING C2' C1' no N 25 . 50175 GDP 26 . SING C2' H2' no N 26 . 50175 GDP 27 . SING O2' HO2' no N 27 . 50175 GDP 28 . SING C1' N9 no N 28 . 50175 GDP 29 . SING C1' H1' no N 29 . 50175 GDP 30 . SING N9 C8 yes N 30 . 50175 GDP 31 . SING N9 C4 yes N 31 . 50175 GDP 32 . DOUB C8 N7 yes N 32 . 50175 GDP 33 . SING C8 H8 no N 33 . 50175 GDP 34 . SING N7 C5 yes N 34 . 50175 GDP 35 . SING C5 C6 no N 35 . 50175 GDP 36 . DOUB C5 C4 yes N 36 . 50175 GDP 37 . DOUB C6 O6 no N 37 . 50175 GDP 38 . SING C6 N1 no N 38 . 50175 GDP 39 . SING N1 C2 no N 39 . 50175 GDP 40 . SING N1 HN1 no N 40 . 50175 GDP 41 . SING C2 N2 no N 41 . 50175 GDP 42 . DOUB C2 N3 no N 42 . 50175 GDP 43 . SING N2 HN21 no N 43 . 50175 GDP 44 . SING N2 HN22 no N 44 . 50175 GDP 45 . SING N3 C4 no N 45 . 50175 GDP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50175 _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 . . . . 50175 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 50175 1 3 DTE 'natural abundance' . . . . . . 2 . . mM . . . . 50175 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50175 1 5 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 50175 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 50175 _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 50175 1 pH 7.5 . pH 50175 1 pressure 1 . atm 50175 1 temperature 298 . K 50175 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1_CcpNMR _Software.Sf_category software _Software.Sf_framecode software_1_CcpNMR _Software.Entry_ID 50175 _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 . . 50175 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50175 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 50175 _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_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50175 _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 . . . . . . . . . . . . . . . . 50175 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1_600 . . . . . . . . . . . . . . . . 50175 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 50175 _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 . . . . . 50175 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-GTP _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1_Rab1b-GTP _Assigned_chem_shift_list.Entry_ID 50175 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Rab1b-GTP _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' . . . 50175 1 2 '3D 1H-15N NOESY' . . . 50175 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 GLU H H 1 8.504 0.000 . 1 . . . . . 4 GLU H . 50175 1 2 . 1 . 1 3 3 GLU HA H 1 4.306 0.000 . 1 . . . . . 4 GLU HA . 50175 1 3 . 1 . 1 3 3 GLU N N 15 122.224 0.000 . 1 . . . . . 4 GLU N . 50175 1 4 . 1 . 1 4 4 TYR H H 1 7.053 0.000 . 1 . . . . . 5 TYR H . 50175 1 5 . 1 . 1 4 4 TYR HA H 1 4.109 0.000 . 1 . . . . . 5 TYR HA . 50175 1 6 . 1 . 1 4 4 TYR HE1 H 1 6.697 0.000 . 1 . . . . . 5 TYR HE1 . 50175 1 7 . 1 . 1 4 4 TYR HE2 H 1 6.697 0.000 . 1 . . . . . 5 TYR HE2 . 50175 1 8 . 1 . 1 4 4 TYR N N 15 115.070 0.000 . 1 . . . . . 5 TYR N . 50175 1 9 . 1 . 1 5 5 ASP H H 1 9.044 0.000 . 1 . . . . . 6 ASP H . 50175 1 10 . 1 . 1 5 5 ASP HA H 1 4.538 0.000 . 1 . . . . . 6 ASP HA . 50175 1 11 . 1 . 1 5 5 ASP HB2 H 1 2.686 0.000 . 2 . . . . . 6 ASP HB2 . 50175 1 12 . 1 . 1 5 5 ASP HB3 H 1 2.940 0.000 . 2 . . . . . 6 ASP HB3 . 50175 1 13 . 1 . 1 5 5 ASP N N 15 120.676 0.000 . 1 . . . . . 6 ASP N . 50175 1 14 . 1 . 1 6 6 TYR H H 1 7.745 0.000 . 1 . . . . . 7 TYR H . 50175 1 15 . 1 . 1 6 6 TYR HA H 1 4.566 0.000 . 1 . . . . . 7 TYR HA . 50175 1 16 . 1 . 1 6 6 TYR HD1 H 1 7.012 0.000 . 1 . . . . . 7 TYR HD1 . 50175 1 17 . 1 . 1 6 6 TYR HD2 H 1 7.012 0.000 . 1 . . . . . 7 TYR HD2 . 50175 1 18 . 1 . 1 6 6 TYR HE1 H 1 6.713 0.000 . 1 . . . . . 7 TYR HE1 . 50175 1 19 . 1 . 1 6 6 TYR HE2 H 1 6.713 0.000 . 1 . . . . . 7 TYR HE2 . 50175 1 20 . 1 . 1 6 6 TYR N N 15 115.931 0.000 . 1 . . . . . 7 TYR N . 50175 1 21 . 1 . 1 7 7 LEU H H 1 8.410 0.000 . 1 . . . . . 8 LEU H . 50175 1 22 . 1 . 1 7 7 LEU N N 15 126.294 0.000 . 1 . . . . . 8 LEU N . 50175 1 23 . 1 . 1 8 8 PHE H H 1 8.731 0.000 . 1 . . . . . 9 PHE H . 50175 1 24 . 1 . 1 8 8 PHE N N 15 125.045 0.000 . 1 . . . . . 9 PHE N . 50175 1 25 . 1 . 1 9 9 LYS H H 1 11.493 0.000 . 1 . . . . . 10 LYS H . 50175 1 26 . 1 . 1 9 9 LYS N N 15 127.790 0.000 . 1 . . . . . 10 LYS N . 50175 1 27 . 1 . 1 10 10 LEU H H 1 9.720 0.000 . 1 . . . . . 11 LEU H . 50175 1 28 . 1 . 1 10 10 LEU N N 15 126.945 0.000 . 1 . . . . . 11 LEU N . 50175 1 29 . 1 . 1 11 11 LEU H H 1 8.111 0.000 . 1 . . . . . 12 LEU H . 50175 1 30 . 1 . 1 11 11 LEU N N 15 122.315 0.000 . 1 . . . . . 12 LEU N . 50175 1 31 . 1 . 1 12 12 LEU H H 1 8.262 0.000 . 1 . . . . . 13 LEU H . 50175 1 32 . 1 . 1 12 12 LEU N N 15 123.844 0.000 . 1 . . . . . 13 LEU N . 50175 1 33 . 1 . 1 13 13 ILE H H 1 8.809 0.000 . 1 . . . . . 14 ILE H . 50175 1 34 . 1 . 1 13 13 ILE N N 15 117.486 0.000 . 1 . . . . . 14 ILE N . 50175 1 35 . 1 . 1 15 15 ASP H H 1 8.702 0.000 . 1 . . . . . 16 ASP H . 50175 1 36 . 1 . 1 15 15 ASP N N 15 121.242 0.000 . 1 . . . . . 16 ASP N . 50175 1 37 . 1 . 1 16 16 SER H H 1 8.869 0.000 . 1 . . . . . 17 SER H . 50175 1 38 . 1 . 1 16 16 SER N N 15 116.321 0.000 . 1 . . . . . 17 SER N . 50175 1 39 . 1 . 1 17 17 GLY N N 15 112.610 0.000 . 1 . . . . . 18 GLY N . 50175 1 40 . 1 . 1 18 18 VAL H H 1 7.457 0.000 . 1 . . . . . 19 VAL H . 50175 1 41 . 1 . 1 18 18 VAL N N 15 113.633 0.000 . 1 . . . . . 19 VAL N . 50175 1 42 . 1 . 1 19 19 GLY H H 1 8.451 0.000 . 1 . . . . . 20 GLY H . 50175 1 43 . 1 . 1 19 19 GLY N N 15 108.516 0.000 . 1 . . . . . 20 GLY N . 50175 1 44 . 1 . 1 20 20 LYS H H 1 9.037 0.000 . 1 . . . . . 21 LYS H . 50175 1 45 . 1 . 1 20 20 LYS N N 15 123.986 0.000 . 1 . . . . . 21 LYS N . 50175 1 46 . 1 . 1 21 21 SER H H 1 9.078 0.000 . 1 . . . . . 22 SER H . 50175 1 47 . 1 . 1 21 21 SER N N 15 117.728 0.000 . 1 . . . . . 22 SER N . 50175 1 48 . 1 . 1 22 22 CYS H H 1 9.323 0.000 . 1 . . . . . 23 CYS H . 50175 1 49 . 1 . 1 22 22 CYS N N 15 122.574 0.000 . 1 . . . . . 23 CYS N . 50175 1 50 . 1 . 1 23 23 LEU H H 1 9.069 0.000 . 1 . . . . . 24 LEU H . 50175 1 51 . 1 . 1 23 23 LEU N N 15 126.457 0.000 . 1 . . . . . 24 LEU N . 50175 1 52 . 1 . 1 24 24 LEU H H 1 7.966 0.000 . 1 . . . . . 25 LEU H . 50175 1 53 . 1 . 1 24 24 LEU N N 15 120.020 0.000 . 1 . . . . . 25 LEU N . 50175 1 54 . 1 . 1 25 25 LEU H H 1 8.893 0.000 . 1 . . . . . 26 LEU H . 50175 1 55 . 1 . 1 25 25 LEU N N 15 122.106 0.000 . 1 . . . . . 26 LEU N . 50175 1 56 . 1 . 1 26 26 ARG H H 1 8.460 0.000 . 1 . . . . . 27 ARG H . 50175 1 57 . 1 . 1 26 26 ARG N N 15 120.553 0.000 . 1 . . . . . 27 ARG N . 50175 1 58 . 1 . 1 27 27 PHE H H 1 8.240 0.000 . 1 . . . . . 28 PHE H . 50175 1 59 . 1 . 1 27 27 PHE N N 15 120.380 0.000 . 1 . . . . . 28 PHE N . 50175 1 60 . 1 . 1 28 28 ALA H H 1 9.264 0.000 . 1 . . . . . 29 ALA H . 50175 1 61 . 1 . 1 28 28 ALA N N 15 119.455 0.000 . 1 . . . . . 29 ALA N . 50175 1 62 . 1 . 1 29 29 ASP H H 1 7.622 0.000 . 1 . . . . . 30 ASP H . 50175 1 63 . 1 . 1 29 29 ASP N N 15 115.894 0.000 . 1 . . . . . 30 ASP N . 50175 1 64 . 1 . 1 30 30 ASP H H 1 7.744 0.000 . 1 . . . . . 31 ASP H . 50175 1 65 . 1 . 1 30 30 ASP N N 15 121.834 0.000 . 1 . . . . . 31 ASP N . 50175 1 66 . 1 . 1 31 31 THR H H 1 7.194 0.000 . 1 . . . . . 32 THR H . 50175 1 67 . 1 . 1 31 31 THR N N 15 110.596 0.000 . 1 . . . . . 32 THR N . 50175 1 68 . 1 . 1 32 32 TYR H H 1 8.086 0.000 . 1 . . . . . 33 TYR H . 50175 1 69 . 1 . 1 32 32 TYR N N 15 119.400 0.000 . 1 . . . . . 33 TYR N . 50175 1 70 . 1 . 1 34 34 GLU H H 1 8.390 0.000 . 1 . . . . . 35 GLU H . 50175 1 71 . 1 . 1 34 34 GLU N N 15 125.227 0.000 . 1 . . . . . 35 GLU N . 50175 1 72 . 1 . 1 35 35 SER H H 1 8.092 0.000 . 1 . . . . . 36 SER H . 50175 1 73 . 1 . 1 35 35 SER N N 15 119.449 0.000 . 1 . . . . . 36 SER N . 50175 1 74 . 1 . 1 36 36 TYR H H 1 8.793 0.000 . 1 . . . . . 37 TYR H . 50175 1 75 . 1 . 1 36 36 TYR N N 15 125.234 0.000 . 1 . . . . . 37 TYR N . 50175 1 76 . 1 . 1 37 37 ILE H H 1 8.851 0.000 . 1 . . . . . 38 ILE H . 50175 1 77 . 1 . 1 37 37 ILE N N 15 134.335 0.000 . 1 . . . . . 38 ILE N . 50175 1 78 . 1 . 1 45 45 LYS H H 1 8.416 0.000 . 1 . . . . . 46 LYS H . 50175 1 79 . 1 . 1 45 45 LYS N N 15 122.951 0.000 . 1 . . . . . 46 LYS N . 50175 1 80 . 1 . 1 46 46 ILE H H 1 8.079 0.000 . 1 . . . . . 47 ILE H . 50175 1 81 . 1 . 1 46 46 ILE N N 15 118.645 0.000 . 1 . . . . . 47 ILE N . 50175 1 82 . 1 . 1 47 47 ARG H H 1 8.492 0.000 . 1 . . . . . 48 ARG H . 50175 1 83 . 1 . 1 47 47 ARG N N 15 126.091 0.000 . 1 . . . . . 48 ARG N . 50175 1 84 . 1 . 1 48 48 THR H H 1 8.677 0.000 . 1 . . . . . 49 THR H . 50175 1 85 . 1 . 1 48 48 THR N N 15 123.292 0.000 . 1 . . . . . 49 THR N . 50175 1 86 . 1 . 1 49 49 ILE H H 1 9.181 0.000 . 1 . . . . . 50 ILE H . 50175 1 87 . 1 . 1 49 49 ILE N N 15 121.728 0.000 . 1 . . . . . 50 ILE N . 50175 1 88 . 1 . 1 50 50 GLU H H 1 8.305 0.000 . 1 . . . . . 51 GLU H . 50175 1 89 . 1 . 1 50 50 GLU N N 15 122.478 0.000 . 1 . . . . . 51 GLU N . 50175 1 90 . 1 . 1 51 51 LEU H H 1 8.799 0.000 . 1 . . . . . 52 LEU H . 50175 1 91 . 1 . 1 51 51 LEU N N 15 125.961 0.000 . 1 . . . . . 52 LEU N . 50175 1 92 . 1 . 1 52 52 ASP H H 1 9.421 0.000 . 1 . . . . . 53 ASP H . 50175 1 93 . 1 . 1 52 52 ASP N N 15 126.447 0.000 . 1 . . . . . 53 ASP N . 50175 1 94 . 1 . 1 53 53 GLY H H 1 8.887 0.000 . 1 . . . . . 54 GLY H . 50175 1 95 . 1 . 1 53 53 GLY N N 15 105.495 0.000 . 1 . . . . . 54 GLY N . 50175 1 96 . 1 . 1 54 54 LYS H H 1 8.054 0.000 . 1 . . . . . 55 LYS H . 50175 1 97 . 1 . 1 54 54 LYS N N 15 121.166 0.000 . 1 . . . . . 55 LYS N . 50175 1 98 . 1 . 1 56 56 ILE H H 1 9.434 0.000 . 1 . . . . . 57 ILE H . 50175 1 99 . 1 . 1 56 56 ILE N N 15 130.940 0.000 . 1 . . . . . 57 ILE N . 50175 1 100 . 1 . 1 57 57 LYS H H 1 8.795 0.000 . 1 . . . . . 58 LYS H . 50175 1 101 . 1 . 1 57 57 LYS N N 15 130.529 0.000 . 1 . . . . . 58 LYS N . 50175 1 102 . 1 . 1 58 58 LEU H H 1 8.749 0.000 . 1 . . . . . 59 LEU H . 50175 1 103 . 1 . 1 58 58 LEU N N 15 127.127 0.000 . 1 . . . . . 59 LEU N . 50175 1 104 . 1 . 1 59 59 GLN H H 1 8.859 0.000 . 1 . . . . . 60 GLN H . 50175 1 105 . 1 . 1 59 59 GLN N N 15 125.682 0.000 . 1 . . . . . 60 GLN N . 50175 1 106 . 1 . 1 60 60 ILE H H 1 8.602 0.000 . 1 . . . . . 61 ILE H . 50175 1 107 . 1 . 1 60 60 ILE N N 15 126.694 0.000 . 1 . . . . . 61 ILE N . 50175 1 108 . 1 . 1 61 61 TRP H H 1 9.298 0.000 . 1 . . . . . 62 TRP H . 50175 1 109 . 1 . 1 61 61 TRP HE1 H 1 9.710 0.000 . 1 . . . . . 62 TRP HE1 . 50175 1 110 . 1 . 1 61 61 TRP N N 15 128.001 0.000 . 1 . . . . . 62 TRP N . 50175 1 111 . 1 . 1 61 61 TRP NE1 N 15 129.389 0.000 . 1 . . . . . 62 TRP NE1 . 50175 1 112 . 1 . 1 62 62 ASP H H 1 8.942 0.000 . 1 . . . . . 63 ASP H . 50175 1 113 . 1 . 1 62 62 ASP N N 15 125.918 0.000 . 1 . . . . . 63 ASP N . 50175 1 114 . 1 . 1 79 79 GLY H H 1 7.559 0.000 . 1 . . . . . 80 GLY H . 50175 1 115 . 1 . 1 79 79 GLY N N 15 108.669 0.000 . 1 . . . . . 80 GLY N . 50175 1 116 . 1 . 1 80 80 ALA H H 1 7.063 0.000 . 1 . . . . . 81 ALA H . 50175 1 117 . 1 . 1 80 80 ALA N N 15 121.633 0.000 . 1 . . . . . 81 ALA N . 50175 1 118 . 1 . 1 81 81 HIS H H 1 9.730 0.000 . 1 . . . . . 82 HIS H . 50175 1 119 . 1 . 1 81 81 HIS N N 15 122.697 0.000 . 1 . . . . . 82 HIS N . 50175 1 120 . 1 . 1 82 82 GLY H H 1 7.797 0.000 . 1 . . . . . 83 GLY H . 50175 1 121 . 1 . 1 82 82 GLY N N 15 105.010 0.000 . 1 . . . . . 83 GLY N . 50175 1 122 . 1 . 1 83 83 ILE H H 1 8.863 0.000 . 1 . . . . . 84 ILE H . 50175 1 123 . 1 . 1 83 83 ILE N N 15 124.508 0.000 . 1 . . . . . 84 ILE N . 50175 1 124 . 1 . 1 84 84 ILE H H 1 9.023 0.000 . 1 . . . . . 85 ILE H . 50175 1 125 . 1 . 1 84 84 ILE N N 15 129.279 0.000 . 1 . . . . . 85 ILE N . 50175 1 126 . 1 . 1 85 85 VAL H H 1 8.920 0.000 . 1 . . . . . 86 VAL H . 50175 1 127 . 1 . 1 85 85 VAL N N 15 129.662 0.000 . 1 . . . . . 86 VAL N . 50175 1 128 . 1 . 1 86 86 VAL H H 1 8.770 0.000 . 1 . . . . . 87 VAL H . 50175 1 129 . 1 . 1 86 86 VAL N N 15 128.563 0.000 . 1 . . . . . 87 VAL N . 50175 1 130 . 1 . 1 87 87 TYR H H 1 9.175 0.000 . 1 . . . . . 88 TYR H . 50175 1 131 . 1 . 1 87 87 TYR N N 15 123.835 0.000 . 1 . . . . . 88 TYR N . 50175 1 132 . 1 . 1 88 88 ASP H H 1 8.885 0.000 . 1 . . . . . 89 ASP H . 50175 1 133 . 1 . 1 88 88 ASP N N 15 122.964 0.000 . 1 . . . . . 89 ASP N . 50175 1 134 . 1 . 1 89 89 VAL H H 1 8.793 0.000 . 1 . . . . . 90 VAL H . 50175 1 135 . 1 . 1 89 89 VAL N N 15 119.765 0.000 . 1 . . . . . 90 VAL N . 50175 1 136 . 1 . 1 90 90 THR H H 1 9.507 0.000 . 1 . . . . . 91 THR H . 50175 1 137 . 1 . 1 90 90 THR N N 15 114.447 0.000 . 1 . . . . . 91 THR N . 50175 1 138 . 1 . 1 91 91 ASP H H 1 8.299 0.000 . 1 . . . . . 92 ASP H . 50175 1 139 . 1 . 1 91 91 ASP N N 15 125.371 0.000 . 1 . . . . . 92 ASP N . 50175 1 140 . 1 . 1 92 92 GLN H H 1 9.188 0.000 . 1 . . . . . 93 GLN H . 50175 1 141 . 1 . 1 92 92 GLN N N 15 127.948 0.000 . 1 . . . . . 93 GLN N . 50175 1 142 . 1 . 1 93 93 GLU H H 1 8.297 0.000 . 1 . . . . . 94 GLU H . 50175 1 143 . 1 . 1 93 93 GLU N N 15 121.562 0.000 . 1 . . . . . 94 GLU N . 50175 1 144 . 1 . 1 94 94 SER H H 1 7.951 0.000 . 1 . . . . . 95 SER H . 50175 1 145 . 1 . 1 94 94 SER N N 15 117.579 0.000 . 1 . . . . . 95 SER N . 50175 1 146 . 1 . 1 95 95 TYR H H 1 7.185 0.000 . 1 . . . . . 96 TYR H . 50175 1 147 . 1 . 1 95 95 TYR N N 15 124.037 0.000 . 1 . . . . . 96 TYR N . 50175 1 148 . 1 . 1 96 96 ALA H H 1 8.698 0.000 . 1 . . . . . 97 ALA H . 50175 1 149 . 1 . 1 96 96 ALA N N 15 128.047 0.000 . 1 . . . . . 97 ALA N . 50175 1 150 . 1 . 1 97 97 ASN H H 1 8.496 0.000 . 1 . . . . . 98 ASN H . 50175 1 151 . 1 . 1 97 97 ASN N N 15 115.305 0.000 . 1 . . . . . 98 ASN N . 50175 1 152 . 1 . 1 98 98 VAL H H 1 8.032 0.000 . 1 . . . . . 99 VAL H . 50175 1 153 . 1 . 1 98 98 VAL N N 15 125.113 0.000 . 1 . . . . . 99 VAL N . 50175 1 154 . 1 . 1 99 99 LYS H H 1 7.396 0.000 . 1 . . . . . 100 LYS H . 50175 1 155 . 1 . 1 99 99 LYS N N 15 117.199 0.000 . 1 . . . . . 100 LYS N . 50175 1 156 . 1 . 1 100 100 GLN H H 1 7.344 0.000 . 1 . . . . . 101 GLN H . 50175 1 157 . 1 . 1 100 100 GLN N N 15 120.675 0.000 . 1 . . . . . 101 GLN N . 50175 1 158 . 1 . 1 101 101 TRP H H 1 8.022 0.000 . 1 . . . . . 102 TRP H . 50175 1 159 . 1 . 1 101 101 TRP HE1 H 1 11.239 0.000 . 1 . . . . . 102 TRP HE1 . 50175 1 160 . 1 . 1 101 101 TRP N N 15 123.313 0.000 . 1 . . . . . 102 TRP N . 50175 1 161 . 1 . 1 101 101 TRP NE1 N 15 132.944 0.000 . 1 . . . . . 102 TRP NE1 . 50175 1 162 . 1 . 1 102 102 LEU H H 1 8.775 0.000 . 1 . . . . . 103 LEU H . 50175 1 163 . 1 . 1 102 102 LEU N N 15 118.771 0.000 . 1 . . . . . 103 LEU N . 50175 1 164 . 1 . 1 103 103 GLN H H 1 7.520 0.000 . 1 . . . . . 104 GLN H . 50175 1 165 . 1 . 1 103 103 GLN N N 15 120.623 0.000 . 1 . . . . . 104 GLN N . 50175 1 166 . 1 . 1 104 104 GLU H H 1 7.994 0.000 . 1 . . . . . 105 GLU H . 50175 1 167 . 1 . 1 104 104 GLU N N 15 122.531 0.000 . 1 . . . . . 105 GLU N . 50175 1 168 . 1 . 1 105 105 ILE H H 1 8.088 0.000 . 1 . . . . . 106 ILE H . 50175 1 169 . 1 . 1 105 105 ILE N N 15 120.102 0.000 . 1 . . . . . 106 ILE N . 50175 1 170 . 1 . 1 106 106 ASP H H 1 7.769 0.000 . 1 . . . . . 107 ASP H . 50175 1 171 . 1 . 1 106 106 ASP N N 15 119.843 0.000 . 1 . . . . . 107 ASP N . 50175 1 172 . 1 . 1 107 107 ARG H H 1 7.588 0.000 . 1 . . . . . 108 ARG H . 50175 1 173 . 1 . 1 107 107 ARG N N 15 118.582 0.000 . 1 . . . . . 108 ARG N . 50175 1 174 . 1 . 1 108 108 TYR H H 1 7.740 0.000 . 1 . . . . . 109 TYR H . 50175 1 175 . 1 . 1 108 108 TYR N N 15 115.325 0.000 . 1 . . . . . 109 TYR N . 50175 1 176 . 1 . 1 109 109 ALA H H 1 8.827 0.000 . 1 . . . . . 110 ALA H . 50175 1 177 . 1 . 1 109 109 ALA N N 15 122.046 0.000 . 1 . . . . . 110 ALA N . 50175 1 178 . 1 . 1 110 110 SER H H 1 8.843 0.000 . 1 . . . . . 111 SER H . 50175 1 179 . 1 . 1 110 110 SER N N 15 116.260 0.000 . 1 . . . . . 111 SER N . 50175 1 180 . 1 . 1 111 111 GLU H H 1 9.064 0.000 . 1 . . . . . 112 GLU H . 50175 1 181 . 1 . 1 111 111 GLU N N 15 124.774 0.000 . 1 . . . . . 112 GLU N . 50175 1 182 . 1 . 1 112 112 ASN H H 1 8.347 0.000 . 1 . . . . . 113 ASN H . 50175 1 183 . 1 . 1 112 112 ASN N N 15 116.644 0.000 . 1 . . . . . 113 ASN N . 50175 1 184 . 1 . 1 113 113 VAL H H 1 7.049 0.000 . 1 . . . . . 114 VAL H . 50175 1 185 . 1 . 1 113 113 VAL N N 15 120.501 0.000 . 1 . . . . . 114 VAL N . 50175 1 186 . 1 . 1 114 114 ASN H H 1 7.834 0.000 . 1 . . . . . 115 ASN H . 50175 1 187 . 1 . 1 114 114 ASN N N 15 125.641 0.000 . 1 . . . . . 115 ASN N . 50175 1 188 . 1 . 1 115 115 LYS H H 1 8.395 0.000 . 1 . . . . . 116 LYS H . 50175 1 189 . 1 . 1 115 115 LYS N N 15 121.311 0.000 . 1 . . . . . 116 LYS N . 50175 1 190 . 1 . 1 116 116 LEU H H 1 7.737 0.000 . 1 . . . . . 117 LEU H . 50175 1 191 . 1 . 1 116 116 LEU N N 15 121.776 0.000 . 1 . . . . . 117 LEU N . 50175 1 192 . 1 . 1 117 117 LEU H H 1 8.603 0.000 . 1 . . . . . 118 LEU H . 50175 1 193 . 1 . 1 117 117 LEU N N 15 129.271 0.000 . 1 . . . . . 118 LEU N . 50175 1 194 . 1 . 1 118 118 VAL H H 1 9.274 0.000 . 1 . . . . . 119 VAL H . 50175 1 195 . 1 . 1 118 118 VAL N N 15 127.086 0.000 . 1 . . . . . 119 VAL N . 50175 1 196 . 1 . 1 119 119 GLY H H 1 8.192 0.000 . 1 . . . . . 120 GLY H . 50175 1 197 . 1 . 1 119 119 GLY N N 15 113.690 0.000 . 1 . . . . . 120 GLY N . 50175 1 198 . 1 . 1 120 120 ASN H H 1 9.072 0.000 . 1 . . . . . 121 ASN H . 50175 1 199 . 1 . 1 120 120 ASN N N 15 124.490 0.000 . 1 . . . . . 121 ASN N . 50175 1 200 . 1 . 1 121 121 LYS H H 1 7.237 0.000 . 1 . . . . . 122 LYS H . 50175 1 201 . 1 . 1 121 121 LYS N N 15 113.151 0.000 . 1 . . . . . 122 LYS N . 50175 1 202 . 1 . 1 122 122 SER H H 1 8.952 0.000 . 1 . . . . . 123 SER H . 50175 1 203 . 1 . 1 122 122 SER N N 15 115.146 0.000 . 1 . . . . . 123 SER N . 50175 1 204 . 1 . 1 123 123 ASP H H 1 8.508 0.000 . 1 . . . . . 124 ASP H . 50175 1 205 . 1 . 1 123 123 ASP N N 15 117.265 0.000 . 1 . . . . . 124 ASP N . 50175 1 206 . 1 . 1 124 124 LEU H H 1 7.842 0.000 . 1 . . . . . 125 LEU H . 50175 1 207 . 1 . 1 124 124 LEU N N 15 125.713 0.000 . 1 . . . . . 125 LEU N . 50175 1 208 . 1 . 1 125 125 THR H H 1 7.855 0.000 . 1 . . . . . 126 THR H . 50175 1 209 . 1 . 1 125 125 THR N N 15 113.696 0.000 . 1 . . . . . 126 THR N . 50175 1 210 . 1 . 1 127 127 LYS H H 1 7.295 0.000 . 1 . . . . . 128 LYS H . 50175 1 211 . 1 . 1 127 127 LYS N N 15 120.450 0.000 . 1 . . . . . 128 LYS N . 50175 1 212 . 1 . 1 128 128 LYS H H 1 7.027 0.000 . 1 . . . . . 129 LYS H . 50175 1 213 . 1 . 1 128 128 LYS N N 15 122.534 0.000 . 1 . . . . . 129 LYS N . 50175 1 214 . 1 . 1 129 129 VAL H H 1 8.772 0.000 . 1 . . . . . 130 VAL H . 50175 1 215 . 1 . 1 129 129 VAL N N 15 121.100 0.000 . 1 . . . . . 130 VAL N . 50175 1 216 . 1 . 1 130 130 VAL H H 1 7.563 0.000 . 1 . . . . . 131 VAL H . 50175 1 217 . 1 . 1 130 130 VAL N N 15 124.656 0.000 . 1 . . . . . 131 VAL N . 50175 1 218 . 1 . 1 131 131 ASP H H 1 8.608 0.000 . 1 . . . . . 132 ASP H . 50175 1 219 . 1 . 1 131 131 ASP N N 15 130.672 0.000 . 1 . . . . . 132 ASP N . 50175 1 220 . 1 . 1 133 133 THR H H 1 8.409 0.000 . 1 . . . . . 134 THR H . 50175 1 221 . 1 . 1 133 133 THR N N 15 116.870 0.000 . 1 . . . . . 134 THR N . 50175 1 222 . 1 . 1 134 134 THR H H 1 7.387 0.000 . 1 . . . . . 135 THR H . 50175 1 223 . 1 . 1 134 134 THR N N 15 121.390 0.000 . 1 . . . . . 135 THR N . 50175 1 224 . 1 . 1 135 135 ALA H H 1 7.211 0.000 . 1 . . . . . 136 ALA H . 50175 1 225 . 1 . 1 135 135 ALA N N 15 126.376 0.000 . 1 . . . . . 136 ALA N . 50175 1 226 . 1 . 1 136 136 LYS H H 1 8.031 0.000 . 1 . . . . . 137 LYS H . 50175 1 227 . 1 . 1 136 136 LYS N N 15 119.214 0.000 . 1 . . . . . 137 LYS N . 50175 1 228 . 1 . 1 137 137 GLU H H 1 7.865 0.000 . 1 . . . . . 138 GLU H . 50175 1 229 . 1 . 1 137 137 GLU N N 15 119.730 0.000 . 1 . . . . . 138 GLU N . 50175 1 230 . 1 . 1 138 138 PHE H H 1 7.817 0.000 . 1 . . . . . 139 PHE H . 50175 1 231 . 1 . 1 138 138 PHE N N 15 122.896 0.000 . 1 . . . . . 139 PHE N . 50175 1 232 . 1 . 1 139 139 ALA H H 1 8.902 0.000 . 1 . . . . . 140 ALA H . 50175 1 233 . 1 . 1 139 139 ALA N N 15 126.647 0.000 . 1 . . . . . 140 ALA N . 50175 1 234 . 1 . 1 140 140 ASP H H 1 9.360 0.000 . 1 . . . . . 141 ASP H . 50175 1 235 . 1 . 1 140 140 ASP N N 15 119.836 0.000 . 1 . . . . . 141 ASP N . 50175 1 236 . 1 . 1 141 141 SER H H 1 8.020 0.000 . 1 . . . . . 142 SER H . 50175 1 237 . 1 . 1 141 141 SER N N 15 119.383 0.000 . 1 . . . . . 142 SER N . 50175 1 238 . 1 . 1 142 142 LEU H H 1 7.182 0.000 . 1 . . . . . 143 LEU H . 50175 1 239 . 1 . 1 142 142 LEU N N 15 122.799 0.000 . 1 . . . . . 143 LEU N . 50175 1 240 . 1 . 1 143 143 GLY H H 1 8.007 0.000 . 1 . . . . . 144 GLY H . 50175 1 241 . 1 . 1 143 143 GLY N N 15 111.069 0.000 . 1 . . . . . 144 GLY N . 50175 1 242 . 1 . 1 144 144 ILE H H 1 7.845 0.000 . 1 . . . . . 145 ILE H . 50175 1 243 . 1 . 1 144 144 ILE N N 15 117.882 0.000 . 1 . . . . . 145 ILE N . 50175 1 244 . 1 . 1 146 146 PHE H H 1 7.894 0.000 . 1 . . . . . 147 PHE H . 50175 1 245 . 1 . 1 146 146 PHE N N 15 121.236 0.000 . 1 . . . . . 147 PHE N . 50175 1 246 . 1 . 1 147 147 LEU H H 1 8.013 0.000 . 1 . . . . . 148 LEU H . 50175 1 247 . 1 . 1 147 147 LEU N N 15 129.475 0.000 . 1 . . . . . 148 LEU N . 50175 1 248 . 1 . 1 148 148 GLU H H 1 8.004 0.000 . 1 . . . . . 149 GLU H . 50175 1 249 . 1 . 1 148 148 GLU N N 15 118.570 0.000 . 1 . . . . . 149 GLU N . 50175 1 250 . 1 . 1 149 149 THR H H 1 9.286 0.000 . 1 . . . . . 150 THR H . 50175 1 251 . 1 . 1 149 149 THR N N 15 114.856 0.000 . 1 . . . . . 150 THR N . 50175 1 252 . 1 . 1 150 150 SER H H 1 8.201 0.000 . 1 . . . . . 151 SER H . 50175 1 253 . 1 . 1 150 150 SER N N 15 112.597 0.000 . 1 . . . . . 151 SER N . 50175 1 254 . 1 . 1 151 151 ALA H H 1 9.094 0.000 . 1 . . . . . 152 ALA H . 50175 1 255 . 1 . 1 151 151 ALA N N 15 134.586 0.000 . 1 . . . . . 152 ALA N . 50175 1 256 . 1 . 1 152 152 LYS H H 1 7.008 0.000 . 1 . . . . . 153 LYS H . 50175 1 257 . 1 . 1 152 152 LYS N N 15 118.980 0.000 . 1 . . . . . 153 LYS N . 50175 1 258 . 1 . 1 153 153 ASN H H 1 7.920 0.000 . 1 . . . . . 154 ASN H . 50175 1 259 . 1 . 1 153 153 ASN N N 15 115.354 0.000 . 1 . . . . . 154 ASN N . 50175 1 260 . 1 . 1 154 154 ALA H H 1 7.746 0.000 . 1 . . . . . 155 ALA H . 50175 1 261 . 1 . 1 154 154 ALA N N 15 119.979 0.000 . 1 . . . . . 155 ALA N . 50175 1 262 . 1 . 1 155 155 THR H H 1 8.149 0.000 . 1 . . . . . 156 THR H . 50175 1 263 . 1 . 1 155 155 THR N N 15 118.677 0.000 . 1 . . . . . 156 THR N . 50175 1 264 . 1 . 1 156 156 ASN H H 1 9.356 0.000 . 1 . . . . . 157 ASN H . 50175 1 265 . 1 . 1 156 156 ASN N N 15 122.099 0.000 . 1 . . . . . 157 ASN N . 50175 1 266 . 1 . 1 157 157 VAL H H 1 7.623 0.000 . 1 . . . . . 158 VAL H . 50175 1 267 . 1 . 1 157 157 VAL N N 15 123.022 0.000 . 1 . . . . . 158 VAL N . 50175 1 268 . 1 . 1 158 158 GLU H H 1 8.710 0.000 . 1 . . . . . 159 GLU H . 50175 1 269 . 1 . 1 158 158 GLU N N 15 120.692 0.000 . 1 . . . . . 159 GLU N . 50175 1 270 . 1 . 1 159 159 GLN H H 1 8.481 0.000 . 1 . . . . . 160 GLN H . 50175 1 271 . 1 . 1 159 159 GLN N N 15 117.901 0.000 . 1 . . . . . 160 GLN N . 50175 1 272 . 1 . 1 160 160 ALA H H 1 8.163 0.000 . 1 . . . . . 161 ALA H . 50175 1 273 . 1 . 1 160 160 ALA N N 15 125.778 0.000 . 1 . . . . . 161 ALA N . 50175 1 274 . 1 . 1 161 161 PHE H H 1 6.941 0.000 . 1 . . . . . 162 PHE H . 50175 1 275 . 1 . 1 161 161 PHE N N 15 115.184 0.000 . 1 . . . . . 162 PHE N . 50175 1 276 . 1 . 1 162 162 MET H H 1 8.822 0.000 . 1 . . . . . 163 MET H . 50175 1 277 . 1 . 1 162 162 MET N N 15 118.864 0.000 . 1 . . . . . 163 MET N . 50175 1 278 . 1 . 1 163 163 THR H H 1 8.626 0.000 . 1 . . . . . 164 THR H . 50175 1 279 . 1 . 1 163 163 THR N N 15 119.512 0.000 . 1 . . . . . 164 THR N . 50175 1 280 . 1 . 1 164 164 MET H H 1 7.470 0.000 . 1 . . . . . 165 MET H . 50175 1 281 . 1 . 1 164 164 MET N N 15 121.019 0.000 . 1 . . . . . 165 MET N . 50175 1 282 . 1 . 1 165 165 ALA H H 1 8.401 0.000 . 1 . . . . . 166 ALA H . 50175 1 283 . 1 . 1 165 165 ALA N N 15 120.981 0.000 . 1 . . . . . 166 ALA N . 50175 1 284 . 1 . 1 166 166 ALA H H 1 8.428 0.000 . 1 . . . . . 167 ALA H . 50175 1 285 . 1 . 1 166 166 ALA N N 15 120.766 0.000 . 1 . . . . . 167 ALA N . 50175 1 286 . 1 . 1 167 167 GLU H H 1 8.174 0.000 . 1 . . . . . 168 GLU H . 50175 1 287 . 1 . 1 167 167 GLU N N 15 120.493 0.000 . 1 . . . . . 168 GLU N . 50175 1 288 . 1 . 1 168 168 ILE H H 1 7.925 0.000 . 1 . . . . . 169 ILE H . 50175 1 289 . 1 . 1 168 168 ILE N N 15 122.228 0.000 . 1 . . . . . 169 ILE N . 50175 1 290 . 1 . 1 169 169 LYS H H 1 8.247 0.000 . 1 . . . . . 170 LYS H . 50175 1 291 . 1 . 1 169 169 LYS N N 15 120.523 0.000 . 1 . . . . . 170 LYS N . 50175 1 292 . 1 . 1 170 170 LYS H H 1 7.715 0.000 . 1 . . . . . 171 LYS H . 50175 1 293 . 1 . 1 170 170 LYS N N 15 119.126 0.000 . 1 . . . . . 171 LYS N . 50175 1 294 . 1 . 1 171 171 ARG H H 1 7.479 0.000 . 1 . . . . . 172 ARG H . 50175 1 295 . 1 . 1 171 171 ARG N N 15 118.522 0.000 . 1 . . . . . 172 ARG N . 50175 1 296 . 1 . 1 172 172 MET H H 1 8.077 0.000 . 1 . . . . . 173 MET H . 50175 1 297 . 1 . 1 172 172 MET N N 15 119.371 0.000 . 1 . . . . . 173 MET N . 50175 1 298 . 1 . 1 173 173 GLY H H 1 7.912 0.000 . 1 . . . . . 174 GLY H . 50175 1 299 . 1 . 1 173 173 GLY N N 15 115.258 0.000 . 1 . . . . . 174 GLY N . 50175 1 stop_ save_