data_27255 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27255 _Entry.Title ; Hydrogen exchange rate of human galectin-1 in apo and lactose-bound form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-09-18 _Entry.Accession_date 2017-09-18 _Entry.Last_release_date 2017-09-20 _Entry.Original_release_date 2017-09-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.10 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 'Chih-Ta Henry' Chien . . . . 27255 2 'Shang-Te Danny' Hsu . . . . 27255 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID H_exch_rates 2 27255 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'H exchange rates' 132 27255 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 . . 2017-11-17 . original BMRB . 27255 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27256 'Galactin-7 in apo form' 27255 BMRB 27257 'Galactin-8 NTD in apo form' 27255 BMRB 27258 'Galactin-8 CTD in apo form' 27255 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27255 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28813004 _Citation.Full_citation . _Citation.Title ; Lactose Binding Induces Opposing Dynamics Changes in Human Galectins Revealed by NMR-Based Hydrogen-Deuterium Exchange. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Molecules _Citation.Journal_name_full . _Citation.Journal_volume 22 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1357 _Citation.Page_last . _Citation.Year 2017 _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 'Chih-Ta Henry' Chien . . . . 27255 1 2 Meng-Ru Ho . . . . 27255 1 3 Chung-Hung Lin . . . . 27255 1 4 'Shang-Te Danny' Hsu . . . . 27255 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Galectin 27255 1 HDX 27255 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 27255 _Assembly.ID 1 _Assembly.Name 'galectin-1 in apo form' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'galectin-1 in apo form' 1 $galectin-1 A . yes native no no . . . 27255 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1W6N . . X-ray . 'Lactose-bound form structure of galecin 1' . 27255 1 stop_ save_ save_assembly_2 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_2 _Assembly.Entry_ID 27255 _Assembly.ID 2 _Assembly.Name 'galectin-1 in lactose-bound form' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 galectin-1 1 $galectin-1 A . yes native no no . . . 27255 2 2 ligand 2 $entity_LAT A . no na no no . . . 27255 2 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1W6N . . X-ray . 'Lactose-bound form structure of galecin 1' . 27255 2 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_galectin-1 _Entity.Sf_category entity _Entity.Sf_framecode galectin-1 _Entity.Entry_ID 27255 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name galectin-1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ASGLVASNLNLKPGECLRVR GEVAPDAKSFVLNLGKDSNN LCLHFNPRFNAHGDANTIVC NSKDDGAWGTEQREAVFPFQ PGSVAEVCITFDQANLTVKL PDGYEFKFPNRLNLEAINYM AADGDFKIKCVAFD ; _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 134 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 27255 1 2 . SER . 27255 1 3 . GLY . 27255 1 4 . LEU . 27255 1 5 . VAL . 27255 1 6 . ALA . 27255 1 7 . SER . 27255 1 8 . ASN . 27255 1 9 . LEU . 27255 1 10 . ASN . 27255 1 11 . LEU . 27255 1 12 . LYS . 27255 1 13 . PRO . 27255 1 14 . GLY . 27255 1 15 . GLU . 27255 1 16 . CYS . 27255 1 17 . LEU . 27255 1 18 . ARG . 27255 1 19 . VAL . 27255 1 20 . ARG . 27255 1 21 . GLY . 27255 1 22 . GLU . 27255 1 23 . VAL . 27255 1 24 . ALA . 27255 1 25 . PRO . 27255 1 26 . ASP . 27255 1 27 . ALA . 27255 1 28 . LYS . 27255 1 29 . SER . 27255 1 30 . PHE . 27255 1 31 . VAL . 27255 1 32 . LEU . 27255 1 33 . ASN . 27255 1 34 . LEU . 27255 1 35 . GLY . 27255 1 36 . LYS . 27255 1 37 . ASP . 27255 1 38 . SER . 27255 1 39 . ASN . 27255 1 40 . ASN . 27255 1 41 . LEU . 27255 1 42 . CYS . 27255 1 43 . LEU . 27255 1 44 . HIS . 27255 1 45 . PHE . 27255 1 46 . ASN . 27255 1 47 . PRO . 27255 1 48 . ARG . 27255 1 49 . PHE . 27255 1 50 . ASN . 27255 1 51 . ALA . 27255 1 52 . HIS . 27255 1 53 . GLY . 27255 1 54 . ASP . 27255 1 55 . ALA . 27255 1 56 . ASN . 27255 1 57 . THR . 27255 1 58 . ILE . 27255 1 59 . VAL . 27255 1 60 . CYS . 27255 1 61 . ASN . 27255 1 62 . SER . 27255 1 63 . LYS . 27255 1 64 . ASP . 27255 1 65 . ASP . 27255 1 66 . GLY . 27255 1 67 . ALA . 27255 1 68 . TRP . 27255 1 69 . GLY . 27255 1 70 . THR . 27255 1 71 . GLU . 27255 1 72 . GLN . 27255 1 73 . ARG . 27255 1 74 . GLU . 27255 1 75 . ALA . 27255 1 76 . VAL . 27255 1 77 . PHE . 27255 1 78 . PRO . 27255 1 79 . PHE . 27255 1 80 . GLN . 27255 1 81 . PRO . 27255 1 82 . GLY . 27255 1 83 . SER . 27255 1 84 . VAL . 27255 1 85 . ALA . 27255 1 86 . GLU . 27255 1 87 . VAL . 27255 1 88 . CYS . 27255 1 89 . ILE . 27255 1 90 . THR . 27255 1 91 . PHE . 27255 1 92 . ASP . 27255 1 93 . GLN . 27255 1 94 . ALA . 27255 1 95 . ASN . 27255 1 96 . LEU . 27255 1 97 . THR . 27255 1 98 . VAL . 27255 1 99 . LYS . 27255 1 100 . LEU . 27255 1 101 . PRO . 27255 1 102 . ASP . 27255 1 103 . GLY . 27255 1 104 . TYR . 27255 1 105 . GLU . 27255 1 106 . PHE . 27255 1 107 . LYS . 27255 1 108 . PHE . 27255 1 109 . PRO . 27255 1 110 . ASN . 27255 1 111 . ARG . 27255 1 112 . LEU . 27255 1 113 . ASN . 27255 1 114 . LEU . 27255 1 115 . GLU . 27255 1 116 . ALA . 27255 1 117 . ILE . 27255 1 118 . ASN . 27255 1 119 . TYR . 27255 1 120 . MET . 27255 1 121 . ALA . 27255 1 122 . ALA . 27255 1 123 . ASP . 27255 1 124 . GLY . 27255 1 125 . ASP . 27255 1 126 . PHE . 27255 1 127 . LYS . 27255 1 128 . ILE . 27255 1 129 . LYS . 27255 1 130 . CYS . 27255 1 131 . VAL . 27255 1 132 . ALA . 27255 1 133 . PHE . 27255 1 134 . ASP . 27255 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 27255 1 . SER 2 2 27255 1 . GLY 3 3 27255 1 . LEU 4 4 27255 1 . VAL 5 5 27255 1 . ALA 6 6 27255 1 . SER 7 7 27255 1 . ASN 8 8 27255 1 . LEU 9 9 27255 1 . ASN 10 10 27255 1 . LEU 11 11 27255 1 . LYS 12 12 27255 1 . PRO 13 13 27255 1 . GLY 14 14 27255 1 . GLU 15 15 27255 1 . CYS 16 16 27255 1 . LEU 17 17 27255 1 . ARG 18 18 27255 1 . VAL 19 19 27255 1 . ARG 20 20 27255 1 . GLY 21 21 27255 1 . GLU 22 22 27255 1 . VAL 23 23 27255 1 . ALA 24 24 27255 1 . PRO 25 25 27255 1 . ASP 26 26 27255 1 . ALA 27 27 27255 1 . LYS 28 28 27255 1 . SER 29 29 27255 1 . PHE 30 30 27255 1 . VAL 31 31 27255 1 . LEU 32 32 27255 1 . ASN 33 33 27255 1 . LEU 34 34 27255 1 . GLY 35 35 27255 1 . LYS 36 36 27255 1 . ASP 37 37 27255 1 . SER 38 38 27255 1 . ASN 39 39 27255 1 . ASN 40 40 27255 1 . LEU 41 41 27255 1 . CYS 42 42 27255 1 . LEU 43 43 27255 1 . HIS 44 44 27255 1 . PHE 45 45 27255 1 . ASN 46 46 27255 1 . PRO 47 47 27255 1 . ARG 48 48 27255 1 . PHE 49 49 27255 1 . ASN 50 50 27255 1 . ALA 51 51 27255 1 . HIS 52 52 27255 1 . GLY 53 53 27255 1 . ASP 54 54 27255 1 . ALA 55 55 27255 1 . ASN 56 56 27255 1 . THR 57 57 27255 1 . ILE 58 58 27255 1 . VAL 59 59 27255 1 . CYS 60 60 27255 1 . ASN 61 61 27255 1 . SER 62 62 27255 1 . LYS 63 63 27255 1 . ASP 64 64 27255 1 . ASP 65 65 27255 1 . GLY 66 66 27255 1 . ALA 67 67 27255 1 . TRP 68 68 27255 1 . GLY 69 69 27255 1 . THR 70 70 27255 1 . GLU 71 71 27255 1 . GLN 72 72 27255 1 . ARG 73 73 27255 1 . GLU 74 74 27255 1 . ALA 75 75 27255 1 . VAL 76 76 27255 1 . PHE 77 77 27255 1 . PRO 78 78 27255 1 . PHE 79 79 27255 1 . GLN 80 80 27255 1 . PRO 81 81 27255 1 . GLY 82 82 27255 1 . SER 83 83 27255 1 . VAL 84 84 27255 1 . ALA 85 85 27255 1 . GLU 86 86 27255 1 . VAL 87 87 27255 1 . CYS 88 88 27255 1 . ILE 89 89 27255 1 . THR 90 90 27255 1 . PHE 91 91 27255 1 . ASP 92 92 27255 1 . GLN 93 93 27255 1 . ALA 94 94 27255 1 . ASN 95 95 27255 1 . LEU 96 96 27255 1 . THR 97 97 27255 1 . VAL 98 98 27255 1 . LYS 99 99 27255 1 . LEU 100 100 27255 1 . PRO 101 101 27255 1 . ASP 102 102 27255 1 . GLY 103 103 27255 1 . TYR 104 104 27255 1 . GLU 105 105 27255 1 . PHE 106 106 27255 1 . LYS 107 107 27255 1 . PHE 108 108 27255 1 . PRO 109 109 27255 1 . ASN 110 110 27255 1 . ARG 111 111 27255 1 . LEU 112 112 27255 1 . ASN 113 113 27255 1 . LEU 114 114 27255 1 . GLU 115 115 27255 1 . ALA 116 116 27255 1 . ILE 117 117 27255 1 . ASN 118 118 27255 1 . TYR 119 119 27255 1 . MET 120 120 27255 1 . ALA 121 121 27255 1 . ALA 122 122 27255 1 . ASP 123 123 27255 1 . GLY 124 124 27255 1 . ASP 125 125 27255 1 . PHE 126 126 27255 1 . LYS 127 127 27255 1 . ILE 128 128 27255 1 . LYS 129 129 27255 1 . CYS 130 130 27255 1 . VAL 131 131 27255 1 . ALA 132 132 27255 1 . PHE 133 133 27255 1 . ASP 134 134 27255 1 stop_ save_ save_entity_LAT _Entity.Sf_category entity _Entity.Sf_framecode entity_LAT _Entity.Entry_ID 27255 _Entity.ID 2 _Entity.BMRB_code LAT _Entity.Name BETA-LACTOSE _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 LAT _Entity.Nonpolymer_comp_label $chem_comp_LAT _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 342.296 _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 BETA-LACTOSE BMRB 27255 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID BETA-LACTOSE BMRB 27255 2 LAT 'Three letter code' 27255 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 LAT $chem_comp_LAT 27255 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27255 _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 $galectin-1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . 'human protein' 27255 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27255 _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 $galectin-1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET15b . . . 27255 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_LAT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LAT _Chem_comp.Entry_ID 27255 _Chem_comp.ID LAT _Chem_comp.Provenance PDB _Chem_comp.Name BETA-LACTOSE _Chem_comp.Type SACCHARIDE _Chem_comp.BMRB_code LAT _Chem_comp.PDB_code LAT _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LAT _Chem_comp.Number_atoms_all 45 _Chem_comp.Number_atoms_nh 23 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C12 H22 O11' _Chem_comp.Formula_weight 342.296 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1DLL _Chem_comp.Processing_site PDBJ _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 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 27255 LAT C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27255 LAT GUBGYTABKSRVRQ-DCSYEGIMSA-N InChIKey InChI 1.03 27255 LAT ; InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 ; InChI InChI 1.03 27255 LAT O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO SMILES ACDLabs 10.04 27255 LAT OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O SMILES_CANONICAL CACTVS 3.341 27255 LAT OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 27255 LAT 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,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27255 LAT 4-O-beta-D-galactopyranosyl-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 27255 LAT stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . S 0 . . . 1 no no . . . . 24.303 . 15.400 . 77.362 . -0.482 0.116 -1.129 1 . 27255 LAT C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 24.409 . 14.955 . 75.927 . -1.232 0.711 -2.323 2 . 27255 LAT C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . 23.175 . 15.384 . 75.136 . -1.045 -0.205 -3.537 3 . 27255 LAT C4 C4 C4 C4 . C . . R 0 . . . 1 no no . . . . 21.957 . 14.835 . 75.867 . 0.455 -0.428 -3.754 4 . 27255 LAT C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 21.929 . 15.374 . 77.289 . 1.077 -0.938 -2.452 5 . 27255 LAT C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 20.745 . 14.816 . 78.048 . 2.569 -1.198 -2.669 6 . 27255 LAT O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 25.347 . 14.809 . 78.097 . -0.677 0.949 0.015 7 . 27255 LAT O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 25.601 . 15.386 . 75.280 . -2.623 0.816 -2.010 8 . 27255 LAT O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 23.272 . 14.957 . 73.786 . -1.614 0.410 -4.694 9 . 27255 LAT O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 22.027 . 13.423 . 75.959 . 1.072 0.804 -4.133 10 . 27255 LAT O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 23.113 . 14.938 . 77.987 . 0.910 0.036 -1.424 11 . 27255 LAT O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 20.907 . 15.096 . 79.425 . 3.150 -1.677 -1.455 12 . 27255 LAT C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 27.195 . 15.055 . 81.755 . 0.011 0.041 3.973 13 . 27255 LAT C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 25.680 . 15.187 . 81.860 . 1.274 0.323 3.156 14 . 27255 LAT C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . 25.055 . 14.764 . 80.516 . 0.882 1.047 1.863 15 . 27255 LAT C4' C4' C4' C4' . C . . S 0 . . . 1 no no . . . . 25.709 . 15.482 . 79.329 . -0.190 0.221 1.144 16 . 27255 LAT C5' C5' C5' C5' . C . . R 0 . . . 1 no no . . . . 27.233 . 15.429 . 79.387 . -1.342 -0.054 2.112 17 . 27255 LAT C6' C6' C6' C6' . C . . N 0 . . . 1 no no . . . . 27.890 . 16.349 . 78.374 . -2.432 -0.852 1.394 18 . 27255 LAT O1' O1' O1' O1' . O . . N 0 . . . 1 no yes . . . . 27.785 . 15.504 . 82.930 . 0.370 -0.607 5.194 19 . 27255 LAT O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 25.147 . 14.351 . 82.853 . 2.163 1.145 3.914 20 . 27255 LAT O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 23.661 . 14.972 . 80.608 . 2.027 1.185 1.020 21 . 27255 LAT O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 27.668 . 15.866 . 80.680 . -0.866 -0.801 3.230 22 . 27255 LAT O6' O6' O6' O6' . O . . N 0 . . . 1 no no . . . . 28.766 . 15.614 . 77.533 . -3.512 -1.102 2.295 23 . 27255 LAT H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 24.329 . 16.514 . 77.351 . -0.867 -0.881 -0.920 24 . 27255 LAT H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 24.460 . 13.841 . 75.952 . -0.834 1.700 -2.548 25 . 27255 LAT H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 23.084 . 16.494 . 75.081 . -1.535 -1.161 -3.353 26 . 27255 LAT H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 21.048 . 15.143 . 75.298 . 0.604 -1.167 -4.542 27 . 27255 LAT H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 21.867 . 16.485 . 77.233 . 0.587 -1.865 -2.156 28 . 27255 LAT H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 19.772 . 15.188 . 77.650 . 3.060 -0.271 -2.966 29 . 27255 LAT H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 20.588 . 13.729 . 77.851 . 2.698 -1.944 -3.453 30 . 27255 LAT HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 25.667 . 15.105 . 74.374 . -2.693 1.394 -1.239 31 . 27255 LAT HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 22.504 . 15.223 . 73.294 . -2.553 0.542 -4.507 32 . 27255 LAT HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 21.267 . 13.080 . 76.415 . 0.646 1.089 -4.952 33 . 27255 LAT HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 20.163 . 14.745 . 79.901 . 4.089 -1.828 -1.635 34 . 27255 LAT H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 27.455 . 13.985 . 81.578 . -0.492 0.981 4.197 35 . 27255 LAT H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 25.449 . 16.246 . 82.118 . 1.767 -0.617 2.911 36 . 27255 LAT H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 25.243 . 13.683 . 80.317 . 0.484 2.033 2.103 37 . 27255 LAT H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 25.356 . 16.539 . 79.370 . 0.239 -0.723 0.810 38 . 27255 LAT H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 27.525 . 14.375 . 79.167 . -1.756 0.892 2.459 39 . 27255 LAT H6'1 H6'1 H6'1 1H6' . H . . N 0 . . . 0 no no . . . . 27.137 . 16.925 . 77.787 . -2.797 -0.282 0.539 40 . 27255 LAT H6'2 H6'2 H6'2 2H6' . H . . N 0 . . . 0 no no . . . . 28.407 . 17.205 . 78.865 . -2.020 -1.800 1.048 41 . 27255 LAT HO1' HO1' HO1' "'HO1" . H . . N 0 . . . 0 no no . . . . 28.729 . 15.421 . 82.864 . -0.450 -0.766 5.678 42 . 27255 LAT HO2' HO2' HO2' "'HO2" . H . . N 0 . . . 0 no no . . . . 24.202 . 14.433 . 82.918 . 2.384 0.653 4.716 43 . 27255 LAT HO3' HO3' HO3' "'HO3" . H . . N 0 . . . 0 no no . . . . 23.275 . 14.711 . 79.779 . 2.674 1.710 1.510 44 . 27255 LAT HO6' HO6' HO6' "'HO6" . H . . N 0 . . . 0 no no . . . . 29.177 . 16.189 . 76.899 . -4.176 -1.606 1.804 45 . 27255 LAT stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 27255 LAT 2 . SING C1 O1 no N 2 . 27255 LAT 3 . SING C1 O5 no N 3 . 27255 LAT 4 . SING C1 H1 no N 4 . 27255 LAT 5 . SING C2 C3 no N 5 . 27255 LAT 6 . SING C2 O2 no N 6 . 27255 LAT 7 . SING C2 H2 no N 7 . 27255 LAT 8 . SING C3 C4 no N 8 . 27255 LAT 9 . SING C3 O3 no N 9 . 27255 LAT 10 . SING C3 H3 no N 10 . 27255 LAT 11 . SING C4 C5 no N 11 . 27255 LAT 12 . SING C4 O4 no N 12 . 27255 LAT 13 . SING C4 H4 no N 13 . 27255 LAT 14 . SING C5 C6 no N 14 . 27255 LAT 15 . SING C5 O5 no N 15 . 27255 LAT 16 . SING C5 H5 no N 16 . 27255 LAT 17 . SING C6 O6 no N 17 . 27255 LAT 18 . SING C6 H61 no N 18 . 27255 LAT 19 . SING C6 H62 no N 19 . 27255 LAT 20 . SING O1 C4' no N 20 . 27255 LAT 21 . SING O2 HO2 no N 21 . 27255 LAT 22 . SING O3 HO3 no N 22 . 27255 LAT 23 . SING O4 HO4 no N 23 . 27255 LAT 24 . SING O6 HO6 no N 24 . 27255 LAT 25 . SING C1' C2' no N 25 . 27255 LAT 26 . SING C1' O1' no N 26 . 27255 LAT 27 . SING C1' O5' no N 27 . 27255 LAT 28 . SING C1' H1' no N 28 . 27255 LAT 29 . SING C2' C3' no N 29 . 27255 LAT 30 . SING C2' O2' no N 30 . 27255 LAT 31 . SING C2' H2' no N 31 . 27255 LAT 32 . SING C3' C4' no N 32 . 27255 LAT 33 . SING C3' O3' no N 33 . 27255 LAT 34 . SING C3' H3' no N 34 . 27255 LAT 35 . SING C4' C5' no N 35 . 27255 LAT 36 . SING C4' H4' no N 36 . 27255 LAT 37 . SING C5' C6' no N 37 . 27255 LAT 38 . SING C5' O5' no N 38 . 27255 LAT 39 . SING C5' H5' no N 39 . 27255 LAT 40 . SING C6' O6' no N 40 . 27255 LAT 41 . SING C6' H6'1 no N 41 . 27255 LAT 42 . SING C6' H6'2 no N 42 . 27255 LAT 43 . SING O1' HO1' no N 43 . 27255 LAT 44 . SING O2' HO2' no N 44 . 27255 LAT 45 . SING O3' HO3' no N 45 . 27255 LAT 46 . SING O6' HO6' no N 46 . 27255 LAT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27255 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 galectin-1 '[U-100% 15N]' . . 1 $galectin-1 . . 200 . . uM . . . . 27255 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27255 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 galectin-1 '[U-100% 15N]' . . 1 $galectin-1 . . 200 . . uM . . . . 27255 2 2 Lactose 'natural abundance' . . 2 $entity_LAT . . 8.5 . . mM . . . . 27255 2 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 27255 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 . pH 27255 1 pressure 1 . atm 27255 1 temperature 310 . K 27255 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27255 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27255 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27255 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27255 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27255 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 27255 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27255 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27255 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27255 1 stop_ save_ ############################# # Hydrogen exchange rates # ############################# save_H_exch_rate_list_1 _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode H_exch_rate_list_1 _H_exch_rate_list.Entry_ID 27255 _H_exch_rate_list.ID 1 _H_exch_rate_list.Sample_condition_list_ID 1 _H_exch_rate_list.Sample_condition_list_label $sample_conditions_1 _H_exch_rate_list.Val_units min-1 _H_exch_rate_list.Details . _H_exch_rate_list.Text_data_format . _H_exch_rate_list.Text_data . loop_ _H_exch_rate_experiment.Experiment_ID _H_exch_rate_experiment.Experiment_name _H_exch_rate_experiment.Sample_ID _H_exch_rate_experiment.Sample_label _H_exch_rate_experiment.Sample_state _H_exch_rate_experiment.Entry_ID _H_exch_rate_experiment.H_exch_rate_list_ID 1 '2D 1H-15N HSQC' . . . 27255 1 stop_ loop_ _H_exch_rate_software.Software_ID _H_exch_rate_software.Software_label _H_exch_rate_software.Method_ID _H_exch_rate_software.Method_label _H_exch_rate_software.Entry_ID _H_exch_rate_software.H_exch_rate_list_ID 1 $SPARKY . . 27255 1 stop_ loop_ _H_exch_rate.ID _H_exch_rate.Assembly_atom_ID _H_exch_rate.Entity_assembly_ID _H_exch_rate.Entity_ID _H_exch_rate.Comp_index_ID _H_exch_rate.Seq_ID _H_exch_rate.Comp_ID _H_exch_rate.Atom_ID _H_exch_rate.Atom_type _H_exch_rate.Atom_isotope_number _H_exch_rate.Val _H_exch_rate.Val_min _H_exch_rate.Val_max _H_exch_rate.Val_err _H_exch_rate.Resonance_ID _H_exch_rate.Auth_entity_assembly_ID _H_exch_rate.Auth_seq_ID _H_exch_rate.Auth_comp_ID _H_exch_rate.Auth_atom_ID _H_exch_rate.Entry_ID _H_exch_rate.H_exch_rate_list_ID 1 . 1 1 5 5 VAL H H 1 0.06567 . . . . . . . . 27255 1 2 . 1 1 9 9 LEU H H 1 0.305 . . . . . . . . 27255 1 3 . 1 1 11 11 LEU H H 1 0.05207 . . . . . . . . 27255 1 4 . 1 1 17 17 LEU H H 1 0.0009867 . . . . . . . . 27255 1 5 . 1 1 18 18 ARG H H 1 0.001083 . . . . . . . . 27255 1 6 . 1 1 19 19 VAL H H 1 0.03322 . . . . . . . . 27255 1 7 . 1 1 21 21 GLY H H 1 0.0006873 . . . . . . . . 27255 1 8 . 1 1 22 22 GLU H H 1 0.01575 . . . . . . . . 27255 1 9 . 1 1 23 23 VAL H H 1 0.06502 . . . . . . . . 27255 1 10 . 1 1 30 30 PHE H H 1 0.1127 . . . . . . . . 27255 1 11 . 1 1 31 31 VAL H H 1 0.006678 . . . . . . . . 27255 1 12 . 1 1 33 33 ASN H H 1 0.03678 . . . . . . . . 27255 1 13 . 1 1 34 34 LEU H H 1 0.00147 . . . . . . . . 27255 1 14 . 1 1 35 35 GLY H H 1 0.002866 . . . . . . . . 27255 1 15 . 1 1 36 36 LYS H H 1 0.002613 . . . . . . . . 27255 1 16 . 1 1 37 37 ASP H H 1 0.0131 . . . . . . . . 27255 1 17 . 1 1 41 41 LEU H H 1 0.02705 . . . . . . . . 27255 1 18 . 1 1 42 42 CYS H H 1 0.004741 . . . . . . . . 27255 1 19 . 1 1 43 43 LEU H H 1 0 . . . . . . . . 27255 1 20 . 1 1 44 44 HIS H H 1 0.01334 . . . . . . . . 27255 1 21 . 1 1 45 45 PHE H H 1 0.005285 . . . . . . . . 27255 1 22 . 1 1 46 46 ASN H H 1 0.03098 . . . . . . . . 27255 1 23 . 1 1 48 48 ARG H H 1 0.001027 . . . . . . . . 27255 1 24 . 1 1 49 49 PHE H H 1 0.03356 . . . . . . . . 27255 1 25 . 1 1 54 54 ASP H H 1 0.0767 . . . . . . . . 27255 1 26 . 1 1 55 55 ALA H H 1 0.02054 . . . . . . . . 27255 1 27 . 1 1 59 59 VAL H H 1 0.00347 . . . . . . . . 27255 1 28 . 1 1 60 60 CYS H H 1 0.03967 . . . . . . . . 27255 1 29 . 1 1 61 61 ASN H H 1 0.004992 . . . . . . . . 27255 1 30 . 1 1 62 62 SER H H 1 0.001812 . . . . . . . . 27255 1 31 . 1 1 63 63 LYS H H 1 0.02146 . . . . . . . . 27255 1 32 . 1 1 69 69 GLY H H 1 0.14 . . . . . . . . 27255 1 33 . 1 1 71 71 GLU H H 1 0.0002092 . . . . . . . . 27255 1 34 . 1 1 72 72 GLN H H 1 0.06181 . . . . . . . . 27255 1 35 . 1 1 73 73 ARG H H 1 0.08865 . . . . . . . . 27255 1 36 . 1 1 79 79 PHE H H 1 0.1289 . . . . . . . . 27255 1 37 . 1 1 85 85 ALA H H 1 0.0323 . . . . . . . . 27255 1 38 . 1 1 86 86 GLU H H 1 0.1118 . . . . . . . . 27255 1 39 . 1 1 87 87 VAL H H 1 0 . . . . . . . . 27255 1 40 . 1 1 88 88 CYS H H 1 0.00005786 . . . . . . . . 27255 1 41 . 1 1 89 89 ILE H H 1 1.931E-07 . . . . . . . . 27255 1 42 . 1 1 90 90 THR H H 1 0.01246 . . . . . . . . 27255 1 43 . 1 1 91 91 PHE H H 1 0.1383 . . . . . . . . 27255 1 44 . 1 1 92 92 ASP H H 1 0.03191 . . . . . . . . 27255 1 45 . 1 1 96 96 LEU H H 1 0.002106 . . . . . . . . 27255 1 46 . 1 1 97 97 THR H H 1 0.03177 . . . . . . . . 27255 1 47 . 1 1 98 98 VAL H H 1 1.155E-07 . . . . . . . . 27255 1 48 . 1 1 100 100 LEU H H 1 0.0005611 . . . . . . . . 27255 1 49 . 1 1 106 106 PHE H H 1 4.264E-07 . . . . . . . . 27255 1 50 . 1 1 108 108 PHE H H 1 0.0005617 . . . . . . . . 27255 1 51 . 1 1 115 115 GLU H H 1 0.06657 . . . . . . . . 27255 1 52 . 1 1 117 117 ILE H H 1 0.008243 . . . . . . . . 27255 1 53 . 1 1 119 119 TYR H H 1 0.0004131 . . . . . . . . 27255 1 54 . 1 1 120 120 MET H H 1 0.01045 . . . . . . . . 27255 1 55 . 1 1 121 121 ALA H H 1 0.000000293 . . . . . . . . 27255 1 56 . 1 1 122 122 ALA H H 1 0.08042 . . . . . . . . 27255 1 57 . 1 1 123 123 ASP H H 1 0.03262 . . . . . . . . 27255 1 58 . 1 1 125 125 ASP H H 1 1.519E-07 . . . . . . . . 27255 1 59 . 1 1 126 126 PHE H H 1 0.05379 . . . . . . . . 27255 1 60 . 1 1 127 127 LYS H H 1 0.002882 . . . . . . . . 27255 1 61 . 1 1 128 128 ILE H H 1 0.02165 . . . . . . . . 27255 1 62 . 1 1 129 129 LYS H H 1 0 . . . . . . . . 27255 1 63 . 1 1 130 130 CYS H H 1 0.1499 . . . . . . . . 27255 1 64 . 1 1 132 132 ALA H H 1 0.02973 . . . . . . . . 27255 1 65 . 1 1 133 133 PHE H H 1 0.09093 . . . . . . . . 27255 1 66 . 1 1 134 134 ASP H H 1 0.09515 . . . . . . . . 27255 1 stop_ save_ save_H_exch_rate_list_2 _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode H_exch_rate_list_2 _H_exch_rate_list.Entry_ID 27255 _H_exch_rate_list.ID 2 _H_exch_rate_list.Sample_condition_list_ID 1 _H_exch_rate_list.Sample_condition_list_label $sample_conditions_1 _H_exch_rate_list.Val_units min-1 _H_exch_rate_list.Details . _H_exch_rate_list.Text_data_format . _H_exch_rate_list.Text_data . loop_ _H_exch_rate_experiment.Experiment_ID _H_exch_rate_experiment.Experiment_name _H_exch_rate_experiment.Sample_ID _H_exch_rate_experiment.Sample_label _H_exch_rate_experiment.Sample_state _H_exch_rate_experiment.Entry_ID _H_exch_rate_experiment.H_exch_rate_list_ID 2 '2D 1H-15N HSQC' . . . 27255 2 stop_ loop_ _H_exch_rate_software.Software_ID _H_exch_rate_software.Software_label _H_exch_rate_software.Method_ID _H_exch_rate_software.Method_label _H_exch_rate_software.Entry_ID _H_exch_rate_software.H_exch_rate_list_ID 1 $SPARKY . . 27255 2 stop_ loop_ _H_exch_rate.ID _H_exch_rate.Assembly_atom_ID _H_exch_rate.Entity_assembly_ID _H_exch_rate.Entity_ID _H_exch_rate.Comp_index_ID _H_exch_rate.Seq_ID _H_exch_rate.Comp_ID _H_exch_rate.Atom_ID _H_exch_rate.Atom_type _H_exch_rate.Atom_isotope_number _H_exch_rate.Val _H_exch_rate.Val_min _H_exch_rate.Val_max _H_exch_rate.Val_err _H_exch_rate.Resonance_ID _H_exch_rate.Auth_entity_assembly_ID _H_exch_rate.Auth_seq_ID _H_exch_rate.Auth_comp_ID _H_exch_rate.Auth_atom_ID _H_exch_rate.Entry_ID _H_exch_rate.H_exch_rate_list_ID 1 . 1 1 2 2 SER H H 1 0.0206 . . . . . . . . 27255 2 2 . 1 1 5 5 VAL H H 1 0.001425 . . . . . . . . 27255 2 3 . 1 1 11 11 LEU H H 1 0.1058 . . . . . . . . 27255 2 4 . 1 1 17 17 LEU H H 1 0.01795 . . . . . . . . 27255 2 5 . 1 1 18 18 ARG H H 1 0.002203 . . . . . . . . 27255 2 6 . 1 1 19 19 VAL H H 1 0.01585 . . . . . . . . 27255 2 7 . 1 1 21 21 GLY H H 1 0.001925 . . . . . . . . 27255 2 8 . 1 1 22 22 GLU H H 1 0.02226 . . . . . . . . 27255 2 9 . 1 1 23 23 VAL H H 1 0.09854 . . . . . . . . 27255 2 10 . 1 1 31 31 VAL H H 1 0.01398 . . . . . . . . 27255 2 11 . 1 1 32 32 LEU H H 1 0.03961 . . . . . . . . 27255 2 12 . 1 1 33 33 ASN H H 1 0.005055 . . . . . . . . 27255 2 13 . 1 1 34 34 LEU H H 1 0.002191 . . . . . . . . 27255 2 14 . 1 1 35 35 GLY H H 1 0.0641 . . . . . . . . 27255 2 15 . 1 1 36 36 LYS H H 1 0.00838 . . . . . . . . 27255 2 16 . 1 1 37 37 ASP H H 1 0.02258 . . . . . . . . 27255 2 17 . 1 1 41 41 LEU H H 1 0.009654 . . . . . . . . 27255 2 18 . 1 1 42 42 CYS H H 1 0.007625 . . . . . . . . 27255 2 19 . 1 1 43 43 LEU H H 1 0 . . . . . . . . 27255 2 20 . 1 1 44 44 HIS H H 1 0.1266 . . . . . . . . 27255 2 21 . 1 1 45 45 PHE H H 1 0.002702 . . . . . . . . 27255 2 22 . 1 1 46 46 ASN H H 1 0.001214 . . . . . . . . 27255 2 23 . 1 1 48 48 ARG H H 1 0.01401 . . . . . . . . 27255 2 24 . 1 1 49 49 PHE H H 1 0.05142 . . . . . . . . 27255 2 25 . 1 1 54 54 ASP H H 1 0.07712 . . . . . . . . 27255 2 26 . 1 1 55 55 ALA H H 1 0.141 . . . . . . . . 27255 2 27 . 1 1 59 59 VAL H H 1 0.003276 . . . . . . . . 27255 2 28 . 1 1 60 60 CYS H H 1 0.001568 . . . . . . . . 27255 2 29 . 1 1 61 61 ASN H H 1 0.007625 . . . . . . . . 27255 2 30 . 1 1 62 62 SER H H 1 0.001247 . . . . . . . . 27255 2 31 . 1 1 63 63 LYS H H 1 0.005034 . . . . . . . . 27255 2 32 . 1 1 68 68 TRP H H 1 0.02208 . . . . . . . . 27255 2 33 . 1 1 69 69 GLY H H 1 0.003867 . . . . . . . . 27255 2 34 . 1 1 70 70 THR H H 1 0.02095 . . . . . . . . 27255 2 35 . 1 1 71 71 GLU H H 1 0.5367 . . . . . . . . 27255 2 36 . 1 1 72 72 GLN H H 1 0.0008538 . . . . . . . . 27255 2 37 . 1 1 79 79 PHE H H 1 0.0681 . . . . . . . . 27255 2 38 . 1 1 85 85 ALA H H 1 0.0268 . . . . . . . . 27255 2 39 . 1 1 87 87 VAL H H 1 0.009076 . . . . . . . . 27255 2 40 . 1 1 88 88 CYS H H 1 0.002743 . . . . . . . . 27255 2 41 . 1 1 89 89 ILE H H 1 0.004271 . . . . . . . . 27255 2 42 . 1 1 90 90 THR H H 1 0.01461 . . . . . . . . 27255 2 43 . 1 1 91 91 PHE H H 1 0.1411 . . . . . . . . 27255 2 44 . 1 1 92 92 ASP H H 1 0.1174 . . . . . . . . 27255 2 45 . 1 1 96 96 LEU H H 1 0.001833 . . . . . . . . 27255 2 46 . 1 1 97 97 THR H H 1 0.003802 . . . . . . . . 27255 2 47 . 1 1 98 98 VAL H H 1 0.006419 . . . . . . . . 27255 2 48 . 1 1 100 100 LEU H H 1 0.01546 . . . . . . . . 27255 2 49 . 1 1 106 106 PHE H H 1 0.003441 . . . . . . . . 27255 2 50 . 1 1 108 108 PHE H H 1 0.002207 . . . . . . . . 27255 2 51 . 1 1 110 110 ASN H H 1 0.01912 . . . . . . . . 27255 2 52 . 1 1 112 112 LEU H H 1 0.006282 . . . . . . . . 27255 2 53 . 1 1 119 119 TYR H H 1 0.001482 . . . . . . . . 27255 2 54 . 1 1 120 120 MET H H 1 0.01309 . . . . . . . . 27255 2 55 . 1 1 121 121 ALA H H 1 0.01647 . . . . . . . . 27255 2 56 . 1 1 122 122 ALA H H 1 0.0896 . . . . . . . . 27255 2 57 . 1 1 123 123 ASP H H 1 0.02657 . . . . . . . . 27255 2 58 . 1 1 125 125 ASP H H 1 0.02382 . . . . . . . . 27255 2 59 . 1 1 126 126 PHE H H 1 0.03847 . . . . . . . . 27255 2 60 . 1 1 127 127 LYS H H 1 0.002639 . . . . . . . . 27255 2 61 . 1 1 128 128 ILE H H 1 0.02016 . . . . . . . . 27255 2 62 . 1 1 129 129 LYS H H 1 0.1679 . . . . . . . . 27255 2 63 . 1 1 130 130 CYS H H 1 0.06687 . . . . . . . . 27255 2 64 . 1 1 132 132 ALA H H 1 0.03437 . . . . . . . . 27255 2 65 . 1 1 133 133 PHE H H 1 0.1171 . . . . . . . . 27255 2 66 . 1 1 134 134 ASP H H 1 0.1167 . . . . . . . . 27255 2 stop_ save_