data_52175 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52175 _Entry.Title ; Ligand-induced transition state stabilization of protein conformational change switches the binding pathway from conformational selection to induced fit - LACTOSE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-10-15 _Entry.Accession_date 2023-10-15 _Entry.Last_release_date 2023-10-16 _Entry.Original_release_date 2023-10-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Gal3C Lactose bound' _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 Olof Stenstrom . . . 0000-0002-0308-7311 52175 2 Carl Diehl . . . 0000-0002-0959-6459 52175 3 Kristofer Modig . . . 0000-0001-9054-6979 52175 4 Mikael Akke . . . 0000-0002-2395-825X 52175 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID heteronucl_T2_relaxation 7 52175 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 2 . . 2024-04-04 2023-10-15 update BMRB 'update entry citation' 52175 1 . . 2024-02-22 2023-10-15 original author 'original release' 52175 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52174 'Galectin-3C, apo form' 52175 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52175 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38527204 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Ligand-induced transition state stabilization of protein conformational change switches the binding pathway from conformational selection to induced fit ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 121 _Citation.Journal_issue 14 _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 e2317747121 _Citation.Page_last e2317747121 _Citation.Year 2024 _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 Olof Stenstrom . . . . 52175 1 2 Carl Diehl . . . . 52175 1 3 Kristofer Modig . . . . 52175 1 4 Mikael Akke . . . . 52175 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52175 _Assembly.ID 1 _Assembly.Name 'Galectin-3C Lac' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _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-3C 1 $entity_1 . . yes native yes no . . . 52175 1 2 Lactose 2 $entity_2 . . no native yes no . . . 52175 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52175 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_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 ; ALIVPYNLPLPGGVVPRMLI TILGTVKPNANRIALDFQRG NDVAFHFNPRFNENNRRVIV CNTKLDNNWGREERQSVFPF ESGKPFKIQVLVEPDHFKVA VNDAHLLQYNHRVKKLNEIS KLGISGDIDLTSASYTMI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 138 _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 . ALA . 52175 1 2 . LEU . 52175 1 3 . ILE . 52175 1 4 . VAL . 52175 1 5 . PRO . 52175 1 6 . TYR . 52175 1 7 . ASN . 52175 1 8 . LEU . 52175 1 9 . PRO . 52175 1 10 . LEU . 52175 1 11 . PRO . 52175 1 12 . GLY . 52175 1 13 . GLY . 52175 1 14 . VAL . 52175 1 15 . VAL . 52175 1 16 . PRO . 52175 1 17 . ARG . 52175 1 18 . MET . 52175 1 19 . LEU . 52175 1 20 . ILE . 52175 1 21 . THR . 52175 1 22 . ILE . 52175 1 23 . LEU . 52175 1 24 . GLY . 52175 1 25 . THR . 52175 1 26 . VAL . 52175 1 27 . LYS . 52175 1 28 . PRO . 52175 1 29 . ASN . 52175 1 30 . ALA . 52175 1 31 . ASN . 52175 1 32 . ARG . 52175 1 33 . ILE . 52175 1 34 . ALA . 52175 1 35 . LEU . 52175 1 36 . ASP . 52175 1 37 . PHE . 52175 1 38 . GLN . 52175 1 39 . ARG . 52175 1 40 . GLY . 52175 1 41 . ASN . 52175 1 42 . ASP . 52175 1 43 . VAL . 52175 1 44 . ALA . 52175 1 45 . PHE . 52175 1 46 . HIS . 52175 1 47 . PHE . 52175 1 48 . ASN . 52175 1 49 . PRO . 52175 1 50 . ARG . 52175 1 51 . PHE . 52175 1 52 . ASN . 52175 1 53 . GLU . 52175 1 54 . ASN . 52175 1 55 . ASN . 52175 1 56 . ARG . 52175 1 57 . ARG . 52175 1 58 . VAL . 52175 1 59 . ILE . 52175 1 60 . VAL . 52175 1 61 . CYS . 52175 1 62 . ASN . 52175 1 63 . THR . 52175 1 64 . LYS . 52175 1 65 . LEU . 52175 1 66 . ASP . 52175 1 67 . ASN . 52175 1 68 . ASN . 52175 1 69 . TRP . 52175 1 70 . GLY . 52175 1 71 . ARG . 52175 1 72 . GLU . 52175 1 73 . GLU . 52175 1 74 . ARG . 52175 1 75 . GLN . 52175 1 76 . SER . 52175 1 77 . VAL . 52175 1 78 . PHE . 52175 1 79 . PRO . 52175 1 80 . PHE . 52175 1 81 . GLU . 52175 1 82 . SER . 52175 1 83 . GLY . 52175 1 84 . LYS . 52175 1 85 . PRO . 52175 1 86 . PHE . 52175 1 87 . LYS . 52175 1 88 . ILE . 52175 1 89 . GLN . 52175 1 90 . VAL . 52175 1 91 . LEU . 52175 1 92 . VAL . 52175 1 93 . GLU . 52175 1 94 . PRO . 52175 1 95 . ASP . 52175 1 96 . HIS . 52175 1 97 . PHE . 52175 1 98 . LYS . 52175 1 99 . VAL . 52175 1 100 . ALA . 52175 1 101 . VAL . 52175 1 102 . ASN . 52175 1 103 . ASP . 52175 1 104 . ALA . 52175 1 105 . HIS . 52175 1 106 . LEU . 52175 1 107 . LEU . 52175 1 108 . GLN . 52175 1 109 . TYR . 52175 1 110 . ASN . 52175 1 111 . HIS . 52175 1 112 . ARG . 52175 1 113 . VAL . 52175 1 114 . LYS . 52175 1 115 . LYS . 52175 1 116 . LEU . 52175 1 117 . ASN . 52175 1 118 . GLU . 52175 1 119 . ILE . 52175 1 120 . SER . 52175 1 121 . LYS . 52175 1 122 . LEU . 52175 1 123 . GLY . 52175 1 124 . ILE . 52175 1 125 . SER . 52175 1 126 . GLY . 52175 1 127 . ASP . 52175 1 128 . ILE . 52175 1 129 . ASP . 52175 1 130 . LEU . 52175 1 131 . THR . 52175 1 132 . SER . 52175 1 133 . ALA . 52175 1 134 . SER . 52175 1 135 . TYR . 52175 1 136 . THR . 52175 1 137 . MET . 52175 1 138 . ILE . 52175 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 52175 1 . LEU 2 2 52175 1 . ILE 3 3 52175 1 . VAL 4 4 52175 1 . PRO 5 5 52175 1 . TYR 6 6 52175 1 . ASN 7 7 52175 1 . LEU 8 8 52175 1 . PRO 9 9 52175 1 . LEU 10 10 52175 1 . PRO 11 11 52175 1 . GLY 12 12 52175 1 . GLY 13 13 52175 1 . VAL 14 14 52175 1 . VAL 15 15 52175 1 . PRO 16 16 52175 1 . ARG 17 17 52175 1 . MET 18 18 52175 1 . LEU 19 19 52175 1 . ILE 20 20 52175 1 . THR 21 21 52175 1 . ILE 22 22 52175 1 . LEU 23 23 52175 1 . GLY 24 24 52175 1 . THR 25 25 52175 1 . VAL 26 26 52175 1 . LYS 27 27 52175 1 . PRO 28 28 52175 1 . ASN 29 29 52175 1 . ALA 30 30 52175 1 . ASN 31 31 52175 1 . ARG 32 32 52175 1 . ILE 33 33 52175 1 . ALA 34 34 52175 1 . LEU 35 35 52175 1 . ASP 36 36 52175 1 . PHE 37 37 52175 1 . GLN 38 38 52175 1 . ARG 39 39 52175 1 . GLY 40 40 52175 1 . ASN 41 41 52175 1 . ASP 42 42 52175 1 . VAL 43 43 52175 1 . ALA 44 44 52175 1 . PHE 45 45 52175 1 . HIS 46 46 52175 1 . PHE 47 47 52175 1 . ASN 48 48 52175 1 . PRO 49 49 52175 1 . ARG 50 50 52175 1 . PHE 51 51 52175 1 . ASN 52 52 52175 1 . GLU 53 53 52175 1 . ASN 54 54 52175 1 . ASN 55 55 52175 1 . ARG 56 56 52175 1 . ARG 57 57 52175 1 . VAL 58 58 52175 1 . ILE 59 59 52175 1 . VAL 60 60 52175 1 . CYS 61 61 52175 1 . ASN 62 62 52175 1 . THR 63 63 52175 1 . LYS 64 64 52175 1 . LEU 65 65 52175 1 . ASP 66 66 52175 1 . ASN 67 67 52175 1 . ASN 68 68 52175 1 . TRP 69 69 52175 1 . GLY 70 70 52175 1 . ARG 71 71 52175 1 . GLU 72 72 52175 1 . GLU 73 73 52175 1 . ARG 74 74 52175 1 . GLN 75 75 52175 1 . SER 76 76 52175 1 . VAL 77 77 52175 1 . PHE 78 78 52175 1 . PRO 79 79 52175 1 . PHE 80 80 52175 1 . GLU 81 81 52175 1 . SER 82 82 52175 1 . GLY 83 83 52175 1 . LYS 84 84 52175 1 . PRO 85 85 52175 1 . PHE 86 86 52175 1 . LYS 87 87 52175 1 . ILE 88 88 52175 1 . GLN 89 89 52175 1 . VAL 90 90 52175 1 . LEU 91 91 52175 1 . VAL 92 92 52175 1 . GLU 93 93 52175 1 . PRO 94 94 52175 1 . ASP 95 95 52175 1 . HIS 96 96 52175 1 . PHE 97 97 52175 1 . LYS 98 98 52175 1 . VAL 99 99 52175 1 . ALA 100 100 52175 1 . VAL 101 101 52175 1 . ASN 102 102 52175 1 . ASP 103 103 52175 1 . ALA 104 104 52175 1 . HIS 105 105 52175 1 . LEU 106 106 52175 1 . LEU 107 107 52175 1 . GLN 108 108 52175 1 . TYR 109 109 52175 1 . ASN 110 110 52175 1 . HIS 111 111 52175 1 . ARG 112 112 52175 1 . VAL 113 113 52175 1 . LYS 114 114 52175 1 . LYS 115 115 52175 1 . LEU 116 116 52175 1 . ASN 117 117 52175 1 . GLU 118 118 52175 1 . ILE 119 119 52175 1 . SER 120 120 52175 1 . LYS 121 121 52175 1 . LEU 122 122 52175 1 . GLY 123 123 52175 1 . ILE 124 124 52175 1 . SER 125 125 52175 1 . GLY 126 126 52175 1 . ASP 127 127 52175 1 . ILE 128 128 52175 1 . ASP 129 129 52175 1 . LEU 130 130 52175 1 . THR 131 131 52175 1 . SER 132 132 52175 1 . ALA 133 133 52175 1 . SER 134 134 52175 1 . TYR 135 135 52175 1 . THR 136 136 52175 1 . MET 137 137 52175 1 . ILE 138 138 52175 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 52175 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polysaccharide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 2 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GAL . 52175 2 2 . BGC . 52175 2 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 . GAL 1 1 52175 2 . BGC 2 2 52175 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 52175 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52175 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 52175 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . PET9a . . . 52175 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GAL _Chem_comp.Entry_ID 52175 _Chem_comp.ID GAL _Chem_comp.Provenance PDB _Chem_comp.Name BETA-D-GALACTOSE _Chem_comp.Type 'D-SACCHARIDE, BETA LINKING' _Chem_comp.BMRB_code GAL _Chem_comp.PDB_code GAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces GLB _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GAL _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1 _Chem_comp.Mon_nstd_flag no _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 'C6 H12 O6' _Chem_comp.Formula_weight 180.156 _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 2SBA _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 C(C1C(C(C(C(O1)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.7.2 52175 GAL C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 52175 GAL InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1 InChI InChI 1.03 52175 GAL OC1C(O)C(OC(O)C1O)CO SMILES ACDLabs 12.01 52175 GAL OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O SMILES_CANONICAL CACTVS 3.370 52175 GAL OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.370 52175 GAL WQZGKKKJIJFFOK-FPRJBGLDSA-N InChIKey InChI 1.03 52175 GAL 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,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 52175 GAL DGalpb 'CONDENSED IUPAC CARBOHYDRATE SYMBOL' GMML 1.0 52175 GAL Gal 'SNFG CARBOHYDRATE SYMBOL' GMML 1.0 52175 GAL b-D-Galp 'IUPAC CARBOHYDRATE SYMBOL' PDB-CARE 1.0 52175 GAL b-D-galactopyranose 'COMMON NAME' GMML 1.0 52175 GAL beta-D-galactopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 52175 GAL stop_ loop_ _PDBX_chem_comp_feature.Type _PDBX_chem_comp_feature.Value _PDBX_chem_comp_feature.Source _PDBX_chem_comp_feature.Support _PDBX_chem_comp_feature.Entry_ID _PDBX_chem_comp_feature.Comp_ID 'CARBOHYDRATE ANOMER' beta PDB . 52175 GAL 'CARBOHYDRATE ISOMER' D PDB . 52175 GAL 'CARBOHYDRATE RING' pyranose PDB . 52175 GAL 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 . . R 0 . . . 1 N N . . . . 4.917 . 90.579 . 82.825 . 0.516 1.409 -0.191 1 . 52175 GAL C2 C2 C2 C2 . C . . R 0 . . . 1 N N . . . . 4.266 . 91.826 . 82.131 . 1.522 0.302 0.136 2 . 52175 GAL C3 C3 C3 C3 . C . . S 0 . . . 1 N N . . . . 4.688 . 91.932 . 80.680 . 1.103 -0.986 -0.578 3 . 52175 GAL C4 C4 C4 C4 . C . . R 0 . . . 1 N N . . . . 6.237 . 91.798 . 80.545 . -0.322 -1.352 -0.152 4 . 52175 GAL C5 C5 C5 C5 . C . . R 0 . . . 1 N N . . . . 6.741 . 90.512 . 81.139 . -1.258 -0.182 -0.468 5 . 52175 GAL C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 8.268 . 90.598 . 81.059 . -2.672 -0.516 0.009 6 . 52175 GAL O1 O1 O1 O1 . O . . N 0 . . . 1 N Y . . . . 5.162 . 90.127 . 84.186 . 0.870 2.599 0.517 7 . 52175 GAL O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 2.834 . 91.865 . 82.221 . 2.823 0.693 -0.308 8 . 52175 GAL O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 4.152 . 93.123 . 80.095 . 1.995 -2.044 -0.220 9 . 52175 GAL O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 6.919 . 92.828 . 81.225 . -0.348 -1.618 1.251 10 . 52175 GAL O5 O5 O5 O5 . O . . N 0 . . . 1 N N . . . . 6.348 . 90.446 . 82.531 . -0.793 0.992 0.202 11 . 52175 GAL O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 9.020 . 89.410 . 81.129 . -3.567 0.525 -0.389 12 . 52175 GAL H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 4.004 . 90.086 . 82.459 . 0.528 1.606 -1.263 13 . 52175 GAL H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 4.644 . 92.693 . 82.693 . 1.540 0.132 1.213 14 . 52175 GAL H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 4.267 . 91.093 . 80.106 . 1.133 -0.831 -1.657 15 . 52175 GAL H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 6.432 . 91.842 . 79.463 . -0.650 -2.237 -0.698 16 . 52175 GAL H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 6.343 . 89.630 . 80.615 . -1.269 -0.006 -1.544 17 . 52175 GAL H61 H61 H61 H61 . H . . N 0 . . . 1 N N . . . . 8.504 . 91.059 . 80.089 . -2.992 -1.459 -0.434 18 . 52175 GAL H62 H62 H62 H62 . H . . N 0 . . . 1 N N . . . . 8.590 . 91.221 . 81.907 . -2.678 -0.604 1.095 19 . 52175 GAL HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 N Y . . . . 5.598 . 89.283 . 84.166 . 0.274 3.343 0.357 20 . 52175 GAL HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N Y . . . . 2.510 . 92.642 . 81.782 . 3.151 1.506 0.100 21 . 52175 GAL HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 N Y . . . . 4.423 . 93.179 . 79.186 . 2.918 -1.876 -0.455 22 . 52175 GAL HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 N Y . . . . 7.856 . 92.712 . 81.119 . 0.227 -2.347 1.524 23 . 52175 GAL HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 N Y . . . . 9.945 . 89.616 . 81.067 . -4.484 0.379 -0.119 24 . 52175 GAL 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 N N 1 . 52175 GAL 2 . SING C1 O1 N N 2 . 52175 GAL 3 . SING C1 O5 N N 3 . 52175 GAL 4 . SING C1 H1 N N 4 . 52175 GAL 5 . SING C2 C3 N N 5 . 52175 GAL 6 . SING C2 O2 N N 6 . 52175 GAL 7 . SING C2 H2 N N 7 . 52175 GAL 8 . SING C3 C4 N N 8 . 52175 GAL 9 . SING C3 O3 N N 9 . 52175 GAL 10 . SING C3 H3 N N 10 . 52175 GAL 11 . SING C4 C5 N N 11 . 52175 GAL 12 . SING C4 O4 N N 12 . 52175 GAL 13 . SING C4 H4 N N 13 . 52175 GAL 14 . SING C5 C6 N N 14 . 52175 GAL 15 . SING C5 O5 N N 15 . 52175 GAL 16 . SING C5 H5 N N 16 . 52175 GAL 17 . SING C6 O6 N N 17 . 52175 GAL 18 . SING C6 H61 N N 18 . 52175 GAL 19 . SING C6 H62 N N 19 . 52175 GAL 20 . SING O1 HO1 N N 20 . 52175 GAL 21 . SING O2 HO2 N N 21 . 52175 GAL 22 . SING O3 HO3 N N 22 . 52175 GAL 23 . SING O4 HO4 N N 23 . 52175 GAL 24 . SING O6 HO6 N N 24 . 52175 GAL stop_ save_ save_chem_comp_BGC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BGC _Chem_comp.Entry_ID 52175 _Chem_comp.ID BGC _Chem_comp.Provenance PDB _Chem_comp.Name BETA-D-GLUCOSE _Chem_comp.Type 'D-SACCHARIDE, BETA LINKING' _Chem_comp.BMRB_code BGC _Chem_comp.PDB_code BGC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code BGC _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 _Chem_comp.Mon_nstd_flag no _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 'C6 H12 O6' _Chem_comp.Formula_weight 180.156 _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 1GU3 _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 C(C1C(C(C(C(O1)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 52175 BGC C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 52175 BGC InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 InChI InChI 1.03 52175 BGC OC1C(O)C(OC(O)C1O)CO SMILES ACDLabs 12.01 52175 BGC OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 52175 BGC OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.370 52175 BGC WQZGKKKJIJFFOK-VFUOTHLCSA-N InChIKey InChI 1.03 52175 BGC 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,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 52175 BGC DGlcpb 'CONDENSED IUPAC CARBOHYDRATE SYMBOL' GMML 1.0 52175 BGC Glc 'SNFG CARBOHYDRATE SYMBOL' GMML 1.0 52175 BGC b-D-Glcp 'IUPAC CARBOHYDRATE SYMBOL' PDB-CARE 1.0 52175 BGC b-D-glucopyranose 'COMMON NAME' GMML 1.0 52175 BGC beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 52175 BGC stop_ loop_ _PDBX_chem_comp_feature.Type _PDBX_chem_comp_feature.Value _PDBX_chem_comp_feature.Source _PDBX_chem_comp_feature.Support _PDBX_chem_comp_feature.Entry_ID _PDBX_chem_comp_feature.Comp_ID 'CARBOHYDRATE ANOMER' beta PDB . 52175 BGC 'CARBOHYDRATE ISOMER' D PDB . 52175 BGC 'CARBOHYDRATE RING' pyranose PDB . 52175 BGC 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 C2 C2 C2 C2 . C . . R 0 . . . 1 N N . . . . -10.996 . 33.341 . 27.027 . -1.599 0.273 -0.228 1 . 52175 BGC C3 C3 C3 C3 . C . . S 0 . . . 1 N N . . . . -12.038 . 32.592 . 26.187 . -1.032 -1.069 0.244 2 . 52175 BGC C4 C4 C4 C4 . C . . S 0 . . . 1 N N . . . . -11.494 . 31.246 . 25.653 . 0.406 -1.210 -0.265 3 . 52175 BGC C5 C5 C5 C5 . C . . R 0 . . . 1 N N . . . . -10.708 . 30.453 . 26.718 . 1.234 -0.022 0.232 4 . 52175 BGC C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . -9.957 . 29.291 . 26.064 . 2.657 -0.124 -0.322 5 . 52175 BGC C1 C1 C1 C1 . C . . R 0 . . . 1 N N . . . . -10.467 . 32.372 . 28.084 . -0.694 1.404 0.269 6 . 52175 BGC O1 O1 O1 O1 . O . . N 0 . . . 1 N Y . . . . -9.562 . 33.031 . 28.945 . -1.186 2.655 -0.214 7 . 52175 BGC O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . -11.604 . 34.434 . 27.662 . -2.915 0.448 0.302 8 . 52175 BGC O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . -12.595 . 33.387 . 25.141 . -1.829 -2.135 -0.276 9 . 52175 BGC O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . -12.566 . 30.471 . 25.149 . 0.971 -2.426 0.229 10 . 52175 BGC O5 O5 O5 O5 . O . . N 0 . . . 1 N N . . . . -9.808 . 31.290 . 27.452 . 0.635 1.195 -0.215 11 . 52175 BGC O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . -9.968 . 28.157 . 26.895 . 3.460 0.918 0.235 12 . 52175 BGC H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . -10.168 . 33.665 . 26.379 . -1.639 0.290 -1.317 13 . 52175 BGC H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . -12.857 . 32.335 . 26.875 . -1.038 -1.105 1.333 14 . 52175 BGC H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . -10.799 . 31.475 . 24.832 . 0.407 -1.223 -1.355 15 . 52175 BGC H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . -11.442 . 30.023 . 27.416 . 1.266 -0.033 1.322 16 . 52175 BGC H6C1 H6C1 H6C1 H6C1 . H . . N 0 . . . 0 N N . . . . -10.441 . 29.042 . 25.108 . 3.082 -1.092 -0.056 17 . 52175 BGC H6C2 H6C2 H6C2 H6C2 . H . . N 0 . . . 0 N N . . . . -8.915 . 29.593 . 25.880 . 2.632 -0.024 -1.407 18 . 52175 BGC H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . -11.323 . 31.996 . 28.663 . -0.687 1.412 1.359 19 . 52175 BGC HA HA HA HA . H . . N 0 . . . 1 N Y . . . . -9.241 . 32.419 . 29.596 . -0.660 3.418 0.062 20 . 52175 BGC HB HB HB HB . H . . N 0 . . . 1 N Y . . . . -10.958 . 34.898 . 28.182 . -3.336 1.279 0.043 21 . 52175 BGC HC HC HC HC . H . . N 0 . . . 1 N Y . . . . -13.231 . 32.874 . 24.657 . -2.755 -2.104 0.001 22 . 52175 BGC HD HD HD HD . H . . N 0 . . . 1 N Y . . . . -12.233 . 29.644 . 24.821 . 0.493 -3.221 -0.044 23 . 52175 BGC H6 H6 H6 H6 . H . . N 0 . . . 1 N Y . . . . -9.498 . 27.449 . 26.471 . 4.377 0.915 -0.072 24 . 52175 BGC 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 C2 C3 N N 1 . 52175 BGC 2 . SING C2 C1 N N 2 . 52175 BGC 3 . SING C2 O2 N N 3 . 52175 BGC 4 . SING C2 H2 N N 4 . 52175 BGC 5 . SING C3 C4 N N 5 . 52175 BGC 6 . SING C3 O3 N N 6 . 52175 BGC 7 . SING C3 H3 N N 7 . 52175 BGC 8 . SING C4 C5 N N 8 . 52175 BGC 9 . SING C4 O4 N N 9 . 52175 BGC 10 . SING C4 H4 N N 10 . 52175 BGC 11 . SING C5 C6 N N 11 . 52175 BGC 12 . SING C5 O5 N N 12 . 52175 BGC 13 . SING C5 H5 N N 13 . 52175 BGC 14 . SING C6 O6 N N 14 . 52175 BGC 15 . SING C6 H6C1 N N 15 . 52175 BGC 16 . SING C6 H6C2 N N 16 . 52175 BGC 17 . SING C1 O1 N N 17 . 52175 BGC 18 . SING C1 O5 N N 18 . 52175 BGC 19 . SING C1 H1 N N 19 . 52175 BGC 20 . SING O1 HA N N 20 . 52175 BGC 21 . SING O2 HB N N 21 . 52175 BGC 22 . SING O3 HC N N 22 . 52175 BGC 23 . SING O4 HD N N 23 . 52175 BGC 24 . SING O6 H6 N N 24 . 52175 BGC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52175 _Sample.ID 1 _Sample.Name '0.029 mM Lac' _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 HEPES 'natural abundance' . . . . . . 5 . . mM . . . . 52175 1 2 Galectin-3C 'natural abundance' . . 1 $entity_1 . . 0.206 . . mM . . . . 52175 1 3 Lactose 'natural abundance' . . 2 $entity_2 . . 0.029 . . mM . . . . 52175 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52175 _Sample.ID 2 _Sample.Name '0.058 mM Lac' _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 HEPES 'natural abundance' . . . . . . 5 . . mM . . . . 52175 2 2 Galectin-3C 'natural abundance' . . 1 $entity_1 . . 0.205 . . mM . . . . 52175 2 3 Lactose 'natural abundance' . . 2 $entity_2 . . 0.058 . . mM . . . . 52175 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 52175 _Sample.ID 3 _Sample.Name '0.086 mM Lac' _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 HEPES 'natural abundance' . . . . . . 5 . . mM . . . . 52175 3 2 Galectin-3C 'natural abundance' . . 1 $entity_1 . . 0.205 . . mM . . . . 52175 3 3 Lactose 'natural abundance' . . 2 $entity_2 . . 0.086 . . mM . . . . 52175 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 52175 _Sample.ID 4 _Sample.Name '0.166 mM Lac' _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 HEPES 'natural abundance' . . . . . . 5 . . mM . . . . 52175 4 2 Galectin-3C 'natural abundance' . . 1 $entity_1 . . 0.204 . . mM . . . . 52175 4 3 Lactose 'natural abundance' . . 2 $entity_2 . . 0.166 . . mM . . . . 52175 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 52175 _Sample.ID 5 _Sample.Name '0.217 mM Lac' _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 HEPES 'natural abundance' . . . . . . 5 . . mM . . . . 52175 5 2 Galectin-3C 'natural abundance' . . 1 $entity_1 . . 0.203 . . mM . . . . 52175 5 3 Lactose 'natural abundance' . . 2 $entity_2 . . 0.166 . . mM . . . . 52175 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 52175 _Sample.ID 6 _Sample.Name '0.248 mM Lac' _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 HEPES 'natural abundance' . . . . . . 5 . . mM . . . . 52175 6 2 Galectin-3C 'natural abundance' . . 1 $entity_1 . . 0.302 . . mM . . . . 52175 6 3 Lactose 'natural abundance' . . 2 $entity_2 . . 0.248 . . mM . . . . 52175 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 52175 _Sample.ID 7 _Sample.Name '0.946 mM Lac' _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 HEPES 'natural abundance' . . . . . . 5 . . mM . . . . 52175 7 2 Galectin-3C 'natural abundance' . . 1 $entity_1 . . 0.321 . . mM . . . . 52175 7 3 Lactose 'natural abundance' . . 2 $entity_2 . . 0.946 . . mM . . . . 52175 7 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 52175 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'The conditions' _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' 0.0025 . M 52175 1 pH 7.4 . pH 52175 1 pressure 1 . atm 52175 1 temperature 301 . K 52175 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52175 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52175 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52175 _Software.ID 2 _Software.Type . _Software.Name PINT _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Peak Integration' . 52175 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52175 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _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 52175 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H-15N CPMG' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52175 1 2 '1H-15N CPMG' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52175 1 3 '1H-15N CPMG' no no yes . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52175 1 4 '1H-15N CPMG' no no yes . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52175 1 5 '1H-15N CPMG' no no yes . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52175 1 6 '1H-15N CPMG' no no yes . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52175 1 7 '1H-15N CPMG' no no yes . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52175 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 52175 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name 'Lac 0.029 mM' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format text _Heteronucl_T2_list.Text_data ; DATA CARRIER_FREQ (MHz) 60.790000 DATA NUCPMG (Hz) @CARRIER_FREQ 1 33.33 33.33 66.67 66.67 100.00 133.33 133.33 166.67 200.00 233.33 266.67 300.00 333.33 400.00 533.33 700.00 966.67 DATA ASSIGNMENTS 1 144 2 147 3 155 4 174 5 176 6 183 7 184 8 187 DATA R2 (s-1) @CARRIER_FREQ 1 1 13.3721 13.3058 13.0567 13.3336 13.1423 12.8597 12.9946 12.7965 12.7063 12.6789 12.7960 12.8892 12.8004 12.4074 12.3925 12.1851 12.2414 2 14.2698 14.2599 13.5933 13.5656 13.3831 13.9716 14.0894 13.6582 13.4313 13.4494 13.4114 13.4159 13.1067 12.9834 13.2629 12.4858 12.7486 3 14.2830 14.2705 13.8582 14.2790 13.8824 13.8056 13.7779 13.7826 13.6887 13.8597 13.3808 13.7681 13.4163 13.0658 13.2045 13.3200 12.9799 4 16.4074 15.9739 15.8560 15.3473 15.3031 16.0194 15.4401 14.7620 14.7445 14.5345 14.7914 14.1952 14.3491 13.4573 13.0262 13.1621 12.8111 5 14.2406 13.9686 14.1288 14.1158 13.6094 14.1059 13.5892 13.8544 13.6187 13.8255 13.5775 13.8047 13.5092 13.3003 13.3095 13.3518 13.0595 6 21.0792 21.4633 20.8500 20.8236 20.3158 20.2053 20.7980 19.7372 20.0209 19.6188 19.3907 18.8411 18.7921 18.4268 17.9066 18.5371 17.3507 7 17.7137 17.5793 17.1971 17.2926 17.0312 16.0714 16.1086 16.2166 15.1849 15.2002 15.1146 14.2365 14.1382 13.7452 13.1893 13.0277 12.5717 8 13.8429 13.4378 13.1869 13.6250 13.5380 13.1688 13.2862 13.1176 13.0265 12.6457 12.9372 12.8047 12.7672 12.7026 12.8808 12.1894 12.3161 DATA R2ERRORS (s-1) @CARRIER_FREQ 1 1 0.1189 0.1185 0.1171 0.1187 0.1176 0.1159 0.1167 0.1156 0.1150 0.1149 0.1156 0.1161 0.1156 0.1134 0.1133 0.1121 0.1125 2 0.0836 0.0836 0.0808 0.0807 0.0799 0.0823 0.0828 0.0811 0.0801 0.0802 0.0801 0.0801 0.0789 0.0784 0.0795 0.0765 0.0775 3 0.1679 0.1678 0.1643 0.1678 0.1645 0.1639 0.1636 0.1637 0.1629 0.1643 0.1604 0.1636 0.1607 0.1579 0.1590 0.1599 0.1572 4 0.3635 0.3553 0.3531 0.3439 0.3431 0.3562 0.3456 0.3337 0.3334 0.3298 0.3342 0.3242 0.3267 0.3123 0.3057 0.3078 0.3025 5 0.1828 0.1803 0.1818 0.1817 0.1771 0.1816 0.1769 0.1793 0.1772 0.1790 0.1768 0.1788 0.1762 0.1744 0.1744 0.1748 0.1723 6 0.1975 0.2018 0.1950 0.1947 0.1893 0.1882 0.1944 0.1834 0.1863 0.1822 0.1799 0.1746 0.1742 0.1708 0.1660 0.1718 0.1612 7 0.0841 0.0835 0.0818 0.0822 0.0811 0.0771 0.0772 0.0777 0.0736 0.0737 0.0734 0.0701 0.0698 0.0684 0.0665 0.0660 0.0645 8 0.2803 0.2747 0.2712 0.2772 0.2760 0.2710 0.2726 0.2703 0.2691 0.2641 0.2679 0.2661 0.2657 0.2648 0.2671 0.2582 0.2598 ; loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 1 '1H-15N CPMG' . . . 52175 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 52175 1 2 $software_2 . . 52175 1 stop_ save_ save_heteronucl_T2_relaxation_2 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_2 _Heteronucl_T2_list.Entry_ID 52175 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Name 'Lac 0.058 mM' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format text _Heteronucl_T2_list.Text_data ; DATA CARRIER_FREQ (MHz) 60.790000 DATA NUCPMG (Hz) @CARRIER_FREQ 1 33.33 33.33 66.67 66.67 100.00 133.33 133.33 166.67 200.00 233.33 266.67 300.00 333.33 400.00 533.33 700.00 966.67 DATA ASSIGNMENTS 1 144 2 147 3 155 4 174 5 176 6 183 7 184 8 187 DATA R2 (s-1) @CARRIER_FREQ 1 1 13.1306 13.2403 12.9123 12.9520 12.5521 12.8380 12.7395 13.0221 12.6983 12.5292 12.8615 12.6871 12.9557 12.2518 12.5178 12.5277 11.8962 2 14.4176 14.4831 14.2122 14.1974 13.5508 13.6360 13.8789 13.7192 13.6501 13.7975 13.1986 13.5768 13.0290 12.8892 13.2410 13.2359 12.9117 3 14.6596 14.0432 14.0150 14.1044 13.6791 14.1415 13.5886 13.8367 14.0171 13.6886 13.2647 13.8818 13.7912 13.4610 13.3371 13.2489 12.7447 4 16.0150 15.8044 15.7769 15.3496 15.2505 15.2926 15.0244 14.5664 14.3332 14.3501 14.0439 13.8703 13.6079 13.3846 12.9189 13.6838 12.6753 5 14.1491 14.2710 14.4807 13.8755 12.9492 14.4073 14.2217 13.6777 13.3540 13.0793 13.5097 13.4482 12.8898 13.0480 12.9722 13.3931 12.8219 6 21.1256 21.0614 20.9130 21.4656 20.6525 19.7811 20.4494 19.3001 19.4196 19.8632 18.8461 18.9871 18.4104 18.3242 18.4255 18.4643 17.5319 7 18.4842 17.5528 17.3524 17.0655 17.1276 16.0673 16.9779 15.5055 15.8947 15.2993 15.5889 14.9572 14.5880 14.1144 13.4153 12.9580 12.2440 8 13.7024 13.6132 13.5117 13.5408 13.3005 13.0867 12.7489 13.0587 13.1721 12.8658 12.8485 12.6429 12.7101 12.9414 12.2077 12.1622 11.8952 DATA R2ERRORS (s-1) @CARRIER_FREQ 1 1 0.0848 0.0853 0.0839 0.0841 0.0824 0.0836 0.0832 0.0844 0.0830 0.0823 0.0837 0.0830 0.0841 0.0812 0.0823 0.0823 0.0798 2 0.0954 0.0957 0.0944 0.0943 0.0913 0.0917 0.0928 0.0921 0.0917 0.0924 0.0897 0.0914 0.0889 0.0883 0.0899 0.0899 0.0884 3 0.3862 0.3743 0.3738 0.3754 0.3675 0.3762 0.3658 0.3704 0.3738 0.3676 0.3599 0.3712 0.3696 0.3635 0.3612 0.3596 0.3508 4 0.0796 0.0788 0.0786 0.0769 0.0765 0.0767 0.0756 0.0739 0.0730 0.0731 0.0719 0.0713 0.0704 0.0696 0.0680 0.0706 0.0672 5 0.2288 0.2303 0.2327 0.2257 0.2155 0.2319 0.2297 0.2235 0.2199 0.2169 0.2216 0.2209 0.2148 0.2165 0.2157 0.2203 0.2141 6 0.5049 0.5031 0.4989 0.5145 0.4918 0.4687 0.4863 0.4565 0.4595 0.4708 0.4454 0.4488 0.4350 0.4330 0.4354 0.4363 0.4149 7 0.6817 0.6484 0.6415 0.6317 0.6338 0.5993 0.6288 0.5820 0.5939 0.5758 0.5845 0.5658 0.5551 0.5419 0.5232 0.5114 0.4938 8 0.2120 0.2110 0.2100 0.2103 0.2078 0.2056 0.2022 0.2053 0.2064 0.2033 0.2032 0.2011 0.2018 0.2041 0.1969 0.1964 0.1939 ; loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 1 '1H-15N CPMG' . . . 52175 2 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 52175 2 2 $software_2 . . 52175 2 stop_ save_ save_heteronucl_T2_relaxation_3 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_3 _Heteronucl_T2_list.Entry_ID 52175 _Heteronucl_T2_list.ID 3 _Heteronucl_T2_list.Name 'Lac 0.086 mM' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format text _Heteronucl_T2_list.Text_data ; DATA CARRIER_FREQ (MHz) 60.790000 DATA NUCPMG (Hz) @CARRIER_FREQ 1 33.33 33.33 66.67 100.00 133.33 133.33 166.67 200.00 233.33 266.67 300.00 333.33 400.00 533.33 700.00 966.67 DATA ASSIGNMENTS 1 144 2 147 3 155 3 174 5 176 6 183 7 184 8 187 DATA R2 (s-1) @CARRIER_FREQ 1 1 13.4038 13.5768 12.9488 12.8104 12.7792 13.0232 12.8922 12.6581 12.7251 12.8680 12.5756 12.3690 12.4636 12.4677 12.3122 12.0358 2 14.5270 14.1685 14.1477 14.5895 14.3950 14.0164 13.7418 13.5395 13.6785 13.8068 13.7807 13.6271 13.4463 13.0570 13.2562 13.0156 3 13.9559 14.2620 13.9549 13.8004 13.8307 13.9895 13.4499 13.7841 13.7656 13.5142 13.2882 13.2700 13.1822 13.1438 13.2886 12.8375 4 16.2763 16.1888 15.6882 15.4156 15.3181 15.0721 15.3041 15.1142 14.5900 14.0976 13.8477 14.3599 14.1428 13.0825 13.2059 12.6701 5 14.3562 14.3472 14.0132 14.3310 13.1846 13.8586 13.8947 13.2469 13.3031 13.2549 13.3576 13.2830 13.4125 12.8766 12.8987 12.3736 6 21.2650 21.6255 21.5746 19.9467 20.7788 20.4498 19.6092 19.5883 18.9497 18.9885 19.2185 19.1419 18.2425 17.6728 17.8008 17.1359 7 18.1929 18.6019 17.6558 17.2892 16.5382 16.6753 16.7238 15.5606 15.3650 15.1891 15.1600 15.0164 14.1506 13.3844 13.2730 12.4853 8 13.8652 13.5997 13.7446 13.2455 13.3473 13.1218 13.4039 13.3973 12.8959 12.9410 12.9448 12.6248 12.4093 12.5221 12.2934 12.4167 DATA R2ERRORS (s-1) @CARRIER_FREQ 1 1 0.0734 0.0741 0.0718 0.0713 0.0712 0.0721 0.0716 0.0708 0.0710 0.0715 0.0705 0.0698 0.0701 0.0701 0.0696 0.0686 2 0.3315 0.3255 0.3251 0.3325 0.3292 0.3230 0.3185 0.3153 0.3175 0.3196 0.3192 0.3167 0.3138 0.3078 0.3109 0.3072 3 0.2522 0.2562 0.2522 0.2503 0.2506 0.2527 0.2459 0.2501 0.2498 0.2467 0.2439 0.2437 0.2426 0.2422 0.2439 0.2385 4 0.1972 0.1963 0.1912 0.1885 0.1876 0.1852 0.1875 0.1856 0.1807 0.1762 0.1740 0.1786 0.1766 0.1675 0.1685 0.1641 5 0.4603 0.4601 0.4523 0.4597 0.4339 0.4488 0.4496 0.4353 0.4365 0.4354 0.4377 0.4360 0.4389 0.4273 0.4278 0.4169 6 0.3052 0.3114 0.3106 0.2838 0.2971 0.2917 0.2786 0.2782 0.2687 0.2693 0.2727 0.2715 0.2586 0.2508 0.2525 0.2437 7 0.2672 0.2731 0.2596 0.2545 0.2446 0.2464 0.2470 0.2324 0.2300 0.2280 0.2276 0.2259 0.2162 0.2080 0.2068 0.1989 8 0.3148 0.3106 0.3129 0.3052 0.3067 0.3033 0.3076 0.3075 0.2999 0.3006 0.3007 0.2959 0.2928 0.2945 0.2912 0.2929 ; loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 1 '1H-15N CPMG' . . . 52175 3 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 52175 3 2 $software_2 . . 52175 3 stop_ save_ save_heteronucl_T2_relaxation_4 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_4 _Heteronucl_T2_list.Entry_ID 52175 _Heteronucl_T2_list.ID 4 _Heteronucl_T2_list.Name 'Lac 0.166 mM' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format text _Heteronucl_T2_list.Text_data ; DATA CARRIER_FREQ (MHz) 60.790000 DATA NUCPMG (Hz) @CARRIER_FREQ 1 33.33 33.33 66.67 66.67 100.00 133.33 166.67 200.00 300.00 400.00 400.00 600.00 700.00 800.00 800.00 966.67 DATA ASSIGNMENTS 1 144 2 147 3 155 4 174 5 176 6 183 7 184 8 187 DATA R2 (s-1) @CARRIER_FREQ 1 1 13.3744 13.8770 12.8075 13.3499 13.0238 13.0738 12.9183 13.0590 12.7158 13.0035 12.3902 12.3780 12.2969 12.3097 12.0098 11.9450 2 14.4093 14.7090 14.7595 14.1158 13.9466 13.8657 13.8796 13.5745 13.0541 13.4521 13.0305 13.0274 13.1463 11.8923 12.5889 12.8518 3 14.2459 14.8809 15.1248 14.0038 14.5497 14.4046 14.4440 14.1015 13.4645 13.5938 13.8969 13.5250 13.8475 13.4618 13.2634 13.4705 4 17.1364 16.4707 16.1879 16.3238 15.9148 16.1480 15.5466 15.2352 14.7064 14.4643 14.2171 13.6275 13.6425 12.9936 13.4480 13.0228 5 14.3101 14.6241 13.7313 14.2104 14.6345 13.8896 14.2174 13.4098 13.3914 13.3564 12.9430 13.0866 13.1923 12.7340 13.0248 12.8025 6 20.8491 21.9478 20.5635 20.9408 20.9510 20.5399 20.3416 19.8750 19.7521 18.5621 18.9281 18.2988 17.7354 17.5667 17.4512 17.5997 7 19.0856 18.4389 18.3981 18.6995 18.1321 17.2275 17.6258 16.7999 15.6784 14.9771 14.5620 14.0376 13.4124 12.7162 12.8439 12.7551 8 13.5595 14.4162 13.7054 13.3520 13.6202 13.3729 13.7952 13.3031 13.1568 12.7607 13.1954 12.2886 12.8019 12.6014 12.5026 12.8390 DATA R2ERRORS (s-1) @CARRIER_FREQ 1 1 0.4115 0.4220 0.4001 0.4110 0.4044 0.4054 0.4023 0.4051 0.3983 0.4040 0.3919 0.3917 0.3902 0.3904 0.3848 0.3835 2 0.4525 0.4595 0.4606 0.4458 0.4420 0.4402 0.4405 0.4338 0.4227 0.4311 0.4222 0.4221 0.4246 0.3993 0.4131 0.4184 3 0.6948 0.7177 0.7267 0.6863 0.7056 0.7004 0.7018 0.6897 0.6679 0.6723 0.6826 0.6699 0.6809 0.6678 0.6612 0.6681 4 0.3993 0.3854 0.3797 0.3825 0.3743 0.3789 0.3672 0.3614 0.3517 0.3473 0.3430 0.3329 0.3332 0.3226 0.3299 0.3230 5 0.2822 0.2867 0.2740 0.2807 0.2869 0.2762 0.2808 0.2696 0.2694 0.2689 0.2634 0.2653 0.2667 0.2607 0.2645 0.2616 6 0.3151 0.3349 0.3101 0.3167 0.3168 0.3097 0.3063 0.2986 0.2965 0.2779 0.2835 0.2740 0.2658 0.2634 0.2618 0.2639 7 0.3335 0.3220 0.3213 0.3266 0.3167 0.3017 0.3082 0.2950 0.2781 0.2682 0.2625 0.2556 0.2477 0.2393 0.2408 0.2397 8 0.3761 0.3928 0.3789 0.3722 0.3773 0.3726 0.3806 0.3713 0.3686 0.3615 0.3693 0.3532 0.3622 0.3586 0.3569 0.3629 ; loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 1 '1H-15N CPMG' . . . 52175 4 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 52175 4 2 $software_2 . . 52175 4 stop_ save_ save_heteronucl_T2_relaxation_5 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_5 _Heteronucl_T2_list.Entry_ID 52175 _Heteronucl_T2_list.ID 5 _Heteronucl_T2_list.Name 'Lac 0.217 mM' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format text _Heteronucl_T2_list.Text_data ; DATA CARRIER_FREQ (MHz) 60.790000 DATA NUCPMG (Hz) @CARRIER_FREQ 1 33.33 33.33 66.67 66.67 100.00 133.33 166.67 200.00 300.00 400.00 400.00 600.00 700.00 800.00 800.00 966.67 DATA ASSIGNMENTS 1 144 2 147 3 155 4 174 5 176 6 183 7 184 8 187 DATA R2 (s-1) @CARRIER_FREQ 1 1 13.2846 13.1193 12.7761 13.0436 12.3934 12.7438 12.6485 12.2912 12.6567 12.4317 12.2872 11.8510 12.4502 12.2929 11.9368 11.7933 2 14.2120 14.5592 13.8591 14.3299 13.7288 14.1806 13.8037 13.8279 13.8910 13.7056 13.3649 12.7436 12.9477 12.6756 13.3708 12.7126 3 13.7300 14.0759 13.9475 13.6228 13.8858 13.5269 14.0177 13.6151 13.4198 13.0068 13.1055 13.3730 12.6532 12.7857 12.9477 13.0654 4 16.5306 16.2891 15.6767 15.5781 15.8237 15.3901 15.5326 14.3774 14.9543 14.1415 13.9536 13.5493 13.4883 13.0877 12.4220 12.9292 5 13.5975 14.2718 14.2322 13.7441 14.1439 13.6118 13.3087 13.0896 13.2435 13.1390 13.1858 13.0277 12.8445 12.3786 12.9864 12.5605 6 20.9113 21.1915 20.6541 20.1486 19.7565 19.9286 19.2523 19.1795 18.5295 18.6257 17.8178 17.2137 17.4359 17.0688 17.1052 17.2653 7 18.0813 18.7231 17.8281 17.9564 17.3594 17.1538 17.0291 16.3195 15.4442 14.8248 14.6859 13.7809 13.4443 13.0997 12.7750 12.7557 8 13.7541 13.7880 13.2369 13.7841 13.4697 13.3380 13.3088 13.0244 12.9112 12.7136 12.4461 12.6031 12.5601 12.3012 12.3107 11.7870 DATA R2ERRORS (s-1) @CARRIER_FREQ 1 1 0.2416 0.2396 0.2356 0.2387 0.2312 0.2352 0.2341 0.2300 0.2342 0.2316 0.2300 0.2252 0.2318 0.2301 0.2261 0.2246 2 0.3146 0.3202 0.3090 0.3165 0.3070 0.3141 0.3082 0.3085 0.3095 0.3067 0.3015 0.2923 0.2953 0.2913 0.3016 0.2919 3 0.2486 0.2530 0.2513 0.2473 0.2506 0.2461 0.2522 0.2472 0.2448 0.2398 0.2410 0.2442 0.2356 0.2372 0.2391 0.2405 4 0.2201 0.2173 0.2105 0.2094 0.2121 0.2074 0.2089 0.1968 0.2027 0.1945 0.1927 0.1888 0.1882 0.1845 0.1785 0.1830 5 0.4078 0.4219 0.4211 0.4108 0.4192 0.4081 0.4020 0.3976 0.4007 0.3986 0.3995 0.3964 0.3928 0.3839 0.3956 0.3874 6 0.3593 0.3650 0.3542 0.3445 0.3371 0.3403 0.3280 0.3267 0.3153 0.3170 0.3035 0.2938 0.2973 0.2916 0.2921 0.2946 7 0.3599 0.3726 0.3551 0.3575 0.3463 0.3425 0.3402 0.3277 0.3131 0.3032 0.3011 0.2875 0.2827 0.2779 0.2735 0.2732 8 0.2506 0.2510 0.2442 0.2510 0.2471 0.2454 0.2451 0.2416 0.2403 0.2379 0.2348 0.2367 0.2362 0.2332 0.2333 0.2274 ; loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 1 '1H-15N CPMG' . . . 52175 5 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 52175 5 2 $software_2 . . 52175 5 stop_ save_ save_heteronucl_T2_relaxation_6 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_6 _Heteronucl_T2_list.Entry_ID 52175 _Heteronucl_T2_list.ID 6 _Heteronucl_T2_list.Name 'Lac 0.248 mM' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format text _Heteronucl_T2_list.Text_data ; DATA CARRIER_FREQ (MHz) 60.790000 DATA NUCPMG (Hz) @CARRIER_FREQ 1 33.33 33.33 66.67 66.67 100.00 133.33 166.67 200.00 300.00 400.00 400.00 600.00 700.00 800.00 800.00 966.67 DATA ASSIGNMENTS 1 144 2 147 3 155 4 174 5 176 6 183 7 184 8 187 DATA R2 (s-1) @CARRIER_FREQ 1 1 13.5897 13.3192 13.0384 13.1394 13.1737 13.0413 13.1877 12.9655 13.0431 12.8562 12.7606 12.7537 12.4380 12.4876 12.4617 12.3418 2 14.2052 13.9959 13.9904 14.0510 14.0899 13.7294 13.9132 13.4866 13.5784 13.6994 13.3100 12.9863 13.5934 13.1316 13.1609 13.0412 3 14.2480 14.2026 14.0892 13.9290 14.3632 14.2585 13.8001 13.8660 13.6095 13.3311 13.5212 13.2182 13.1254 13.0568 13.0172 12.7915 4 15.9642 15.9954 15.5841 15.5307 15.2748 15.6275 15.4911 14.8923 14.8616 14.9432 14.6621 13.6309 13.6876 13.4308 13.4897 13.0678 5 14.3104 14.1412 14.0718 13.9818 14.2268 13.6370 13.9588 13.6268 13.7880 13.6883 13.4821 13.4411 13.6208 13.6241 13.3741 13.3497 6 20.5711 20.0321 20.2080 19.7327 19.6794 19.5057 19.4320 19.0783 18.8081 18.3871 17.9638 18.1854 17.8805 17.5692 17.9028 17.0906 7 17.0704 17.2853 16.8965 16.7949 16.6877 16.6556 16.5020 15.8303 15.7062 15.1732 14.9326 14.2052 14.2580 13.7758 13.8738 13.2909 8 13.8245 13.5541 13.3481 13.7344 13.4713 13.3047 13.2672 13.1396 13.0034 12.7487 12.7200 12.4664 12.3007 12.3712 12.3162 12.2061 DATA R2ERRORS (s-1) @CARRIER_FREQ 1 1 0.1113 0.1098 0.1083 0.1089 0.1091 0.1083 0.1091 0.1079 0.1083 0.1074 0.1068 0.1068 0.1052 0.1054 0.1053 0.1047 2 0.1979 0.1959 0.1958 0.1964 0.1968 0.1932 0.1950 0.1909 0.1918 0.1929 0.1892 0.1862 0.1919 0.1875 0.1878 0.1867 3 0.1547 0.1544 0.1535 0.1522 0.1556 0.1548 0.1513 0.1518 0.1498 0.1477 0.1492 0.1469 0.1462 0.1457 0.1455 0.1438 4 0.2947 0.2952 0.2889 0.2881 0.2843 0.2895 0.2875 0.2787 0.2783 0.2795 0.2755 0.2614 0.2622 0.2588 0.2596 0.2542 5 0.1317 0.1306 0.1302 0.1296 0.1312 0.1273 0.1294 0.1273 0.1283 0.1277 0.1264 0.1261 0.1272 0.1273 0.1257 0.1255 6 0.3057 0.2968 0.2997 0.2919 0.2911 0.2883 0.2872 0.2817 0.2776 0.2713 0.2652 0.2684 0.2640 0.2596 0.2643 0.2531 7 0.2137 0.2161 0.2117 0.2106 0.2094 0.2090 0.2073 0.2002 0.1989 0.1934 0.1911 0.1841 0.1846 0.1801 0.1810 0.1758 8 0.2001 0.1974 0.1954 0.1992 0.1966 0.1949 0.1946 0.1933 0.1920 0.1896 0.1894 0.1870 0.1855 0.1862 0.1857 0.1847 ; loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 1 '1H-15N CPMG' . . . 52175 6 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 52175 6 2 $software_2 . . 52175 6 stop_ save_ save_heteronucl_T2_relaxation_7 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_7 _Heteronucl_T2_list.Entry_ID 52175 _Heteronucl_T2_list.ID 7 _Heteronucl_T2_list.Name 'Lac 0.946 mM' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format text _Heteronucl_T2_list.Text_data ; DATA CARRIER_FREQ (MHz) DATA NUCPMG (Hz) @CARRIER_FREQ 1 33.33 66.67 66.67 100.00 133.33 133.33 166.67 200.00 233.33 300.00 400.00 566.67 700.00 866.67 966.67 DATA ASSIGNMENTS 1 144 2 147 3 155 4 174 5 176 6 183 7 184 8 187 DATA R2 (s-1) @CARRIER_FREQ 1 1 13.43 12.78 12.82 12.51 12.66 12.95 12.80 12.75 13.13 12.72 12.61 12.66 12.51 12.54 12.30 2 13.73 13.49 13.20 13.58 12.89 13.37 13.67 13.31 13.28 13.24 12.95 12.94 12.72 13.06 12.72 3 13.85 13.88 13.59 13.70 13.93 13.85 13.62 13.82 13.45 13.52 13.64 13.71 13.36 13.62 13.87 4 13.76 13.57 13.88 13.72 13.63 13.77 13.63 13.93 13.82 13.52 13.73 13.52 13.50 13.30 13.50 5 14.32 13.65 13.98 14.39 13.91 13.24 14.07 13.76 14.15 13.98 13.29 13.36 13.72 13.20 13.20 6 17.52 17.16 17.19 17.59 17.19 17.36 17.15 17.03 17.53 16.73 17.14 16.92 16.35 16.54 16.45 7 14.11 14.04 14.00 13.68 13.75 13.72 13.80 13.73 13.59 13.84 13.60 13.31 13.29 13.42 13.16 8 13.65 13.47 13.60 13.26 13.28 13.26 13.05 13.06 13.18 13.10 13.14 12.54 12.43 12.62 12.33 DATA R2ERRORS (s-1) @CARRIER_FREQ 1 1 0.25 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.23 2 0.41 0.40 0.39 0.40 0.39 0.40 0.40 0.40 0.40 0.40 0.39 0.39 0.39 0.39 0.39 3 0.33 0.33 0.33 0.33 0.33 0.33 0.33 0.33 0.33 0.33 0.33 0.33 0.32 0.33 0.33 4 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 5 0.41 0.39 0.40 0.41 0.40 0.39 0.40 0.40 0.40 0.40 0.39 0.39 0.40 0.39 0.39 6 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 7 0.03 0.03 0.03 0.02 0.03 0.03 0.03 0.03 0.02 0.03 0.02 0.02 0.02 0.02 0.02 8 0.15 0.15 0.15 0.15 0.15 0.15 0.15 0.15 0.15 0.15 0.15 0.15 0.14 0.15 0.14 ; loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 1 '1H-15N CPMG' . . . 52175 7 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 52175 7 2 $software_2 . . 52175 7 stop_ save_