data_17101 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17101 _Entry.Title ; 1H NMR study of the interaction of N,N',N''-triacetyl chitotriose with Ac-AMP2, a sugar binding antimicrobial protein isolated from Amaranthus caudatus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-08-02 _Entry.Accession_date 2010-08-02 _Entry.Last_release_date 2010-09-08 _Entry.Original_release_date 2010-09-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 Patricia Verheyden . . . 17101 2 Jurgen Pletinckx . . . 17101 3 Dominique Maes . . . 17101 4 Henri Pepermans . A.M. . 17101 5 Lode Wyns . . . 17101 6 Rudolph Willem . . . 17101 7 Jose Martins . C. . 17101 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID 'binding constants' 2 17101 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'binding constants' 2 17101 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 . . 2010-09-08 2010-08-02 original author . 17101 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17101 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 7656986 _Citation.Full_citation . _Citation.Title '1H NMR study of the interaction of N,N',N''-triacetyl chitotriose with Ac-AMP2, a sugar binding antimicrobial protein isolated from Amaranthus caudatus' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 370 _Citation.Journal_issue 3 _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 245 _Citation.Page_last 249 _Citation.Year 1995 _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.Entry_ID _Citation_author.Citation_ID 1 Patricia Verheyden . . . 17101 1 2 Jurgen Pletinckx . . . 17101 1 3 Dominique Maes . . . 17101 1 4 Henri Pepermans . A.M. . 17101 1 5 Lode Wyns . . . 17101 1 6 Rudolph Willem . . . 17101 1 7 Jose Martins . C. . 17101 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17101 _Assembly.ID 1 _Assembly.Name 'AMP2/CTO complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 AMP2 1 $AMP2 A . yes native no no . . . 17101 1 2 CTO 2 $CTO A . yes native no no . . . 17101 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AMP2 _Entity.Sf_category entity _Entity.Sf_framecode AMP2 _Entity.Entry_ID 17101 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AMP2 _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 ; VGECVRGRCPSGMCCSQFGY CGKGPKYCGR ; _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1MMC . "1h Nmr Study Of The Solution Structure Of Ac-Amp2" . . . . . 100.00 30 100.00 100.00 9.85e-11 . . . . 17101 1 2 no EMBL CAA51210 . "antimicrobial protein 2 [Amaranthus caudatus]" . . . . . 100.00 86 100.00 100.00 2.51e-12 . . . . 17101 1 3 no GB AAB22102 . "Ac-AMP2=antimicrobial peptide [Amaranthus caudatus, seeds, Peptide, 30 aa]" . . . . . 100.00 30 100.00 100.00 9.85e-11 . . . . 17101 1 4 no GB AAB22103 . "Ac-AMP1=antimicrobial peptide [Amaranthus caudatus, seeds, Peptide, 29 aa]" . . . . . 96.67 29 100.00 100.00 5.19e-10 . . . . 17101 1 5 no GB AAD34639 . "antimicrobial protein precursor [Amaranthus hypochondriacus]" . . . . . 100.00 86 100.00 100.00 2.51e-12 . . . . 17101 1 6 no GB ABK58701 . "anti-microbial protein 2 [Amaranthus albus]" . . . . . 100.00 86 100.00 100.00 1.83e-12 . . . . 17101 1 7 no GB ABK58702 . "anti-microbial protein 2 [Amaranthus caudatus]" . . . . . 100.00 86 100.00 100.00 1.84e-12 . . . . 17101 1 8 no SP P27275 . "RecName: Full=Antimicrobial peptide 2; Short=AMP2; Contains: RecName: Full=Antimicrobial peptide 1; Short=AMP1; Flags: Precurso" . . . . . 100.00 86 100.00 100.00 2.51e-12 . . . . 17101 1 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 . VAL . 17101 1 2 . GLY . 17101 1 3 . GLU . 17101 1 4 . CYS . 17101 1 5 . VAL . 17101 1 6 . ARG . 17101 1 7 . GLY . 17101 1 8 . ARG . 17101 1 9 . CYS . 17101 1 10 . PRO . 17101 1 11 . SER . 17101 1 12 . GLY . 17101 1 13 . MET . 17101 1 14 . CYS . 17101 1 15 . CYS . 17101 1 16 . SER . 17101 1 17 . GLN . 17101 1 18 . PHE . 17101 1 19 . GLY . 17101 1 20 . TYR . 17101 1 21 . CYS . 17101 1 22 . GLY . 17101 1 23 . LYS . 17101 1 24 . GLY . 17101 1 25 . PRO . 17101 1 26 . LYS . 17101 1 27 . TYR . 17101 1 28 . CYS . 17101 1 29 . GLY . 17101 1 30 . ARG . 17101 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 . VAL 1 1 17101 1 . GLY 2 2 17101 1 . GLU 3 3 17101 1 . CYS 4 4 17101 1 . VAL 5 5 17101 1 . ARG 6 6 17101 1 . GLY 7 7 17101 1 . ARG 8 8 17101 1 . CYS 9 9 17101 1 . PRO 10 10 17101 1 . SER 11 11 17101 1 . GLY 12 12 17101 1 . MET 13 13 17101 1 . CYS 14 14 17101 1 . CYS 15 15 17101 1 . SER 16 16 17101 1 . GLN 17 17 17101 1 . PHE 18 18 17101 1 . GLY 19 19 17101 1 . TYR 20 20 17101 1 . CYS 21 21 17101 1 . GLY 22 22 17101 1 . LYS 23 23 17101 1 . GLY 24 24 17101 1 . PRO 25 25 17101 1 . LYS 26 26 17101 1 . TYR 27 27 17101 1 . CYS 28 28 17101 1 . GLY 29 29 17101 1 . ARG 30 30 17101 1 stop_ save_ save_CTO _Entity.Sf_category entity _Entity.Sf_framecode CTO _Entity.Entry_ID 17101 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CTO _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CTO _Entity.Nonpolymer_comp_label $chem_comp_CTO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 . CTO . 17101 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 17101 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $AMP2 . 3567 organism . 'Amaranthus caudatus' Amaranth . . Eukaryota Viridiplantae Amaranthus caudatus . . . . . . . . . . . . . . . . . . . . . 17101 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 17101 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $AMP2 . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17101 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CTO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CTO _Chem_comp.Entry_ID 17101 _Chem_comp.ID CTO _Chem_comp.Provenance . _Chem_comp.Name TRIACETYLCHITOTRIOSE _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code . _Chem_comp.PDB_code CTO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CTO _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 CHITOTRIOSE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C24 H41 N3 O16' _Chem_comp.Formula_weight 627.593 _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 1BB5 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Dec 21 16:44:10 2011 ; _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 CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)NC(=O)C)O SMILES 'OpenEye OEToolkits' 1.5.0 17101 CTO CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)NC(=O)C)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17101 CTO CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 17101 CTO CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3NC(C)=O)[CH](O)[CH]2NC(C)=O)[CH]1O SMILES CACTVS 3.341 17101 CTO InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1 InChI InChI 1.03 17101 CTO O=C(NC3C(O)C(O)C(OC3OC2C(OC(OC1C(OC(O)C(NC(=O)C)C1O)CO)C(NC(=O)C)C2O)CO)CO)C SMILES ACDLabs 10.04 17101 CTO WZZVUHWLNMNWLW-VFCSDQTKSA-N InChIKey InChI 1.03 17101 CTO 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 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 17101 CTO N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17101 CTO 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 C11 . C11 . . C . . S 0 . . . . no no . . . . 14.371 . -10.068 . 33.472 . 0.462 0.035 -3.829 1 . 17101 CTO C21 . C21 . . C . . R 0 . . . . no no . . . . 14.058 . -11.405 . 34.260 . 1.129 -0.639 -5.030 2 . 17101 CTO N21 . N21 . . N . . N 0 . . . . no no . . . . 14.331 . -11.261 . 35.711 . 2.361 -1.302 -4.598 3 . 17101 CTO C71 . C71 . . C . . N 0 . . . . no no . . . . 13.576 . -11.882 . 36.677 . 2.329 -2.587 -4.193 4 . 17101 CTO O71 . O71 . . O . . N 0 . . . . no no . . . . 12.553 . -12.539 . 36.429 . 1.279 -3.194 -4.186 5 . 17101 CTO C81 . C81 . . C . . N 0 . . . . no no . . . . 14.064 . -11.734 . 38.099 . 3.597 -3.269 -3.748 6 . 17101 CTO C31 . C31 . . C . . R 0 . . . . no no . . . . 14.913 . -12.541 . 33.636 . 1.461 0.426 -6.081 7 . 17101 CTO O31 . O31 . . O . . N 0 . . . . no no . . . . 14.640 . -13.793 . 34.299 . 1.948 -0.201 -7.268 8 . 17101 CTO C41 . C41 . . C . . S 0 . . . . no no . . . . 14.589 . -12.674 . 32.143 . 0.185 1.212 -6.401 9 . 17101 CTO O41 . O41 . . O . . N 0 . . . . no no . . . . 15.377 . -13.731 . 31.540 . 0.498 2.305 -7.266 10 . 17101 CTO C51 . C51 . . C . . R 0 . . . . no no . . . . 14.887 . -11.341 . 31.428 . -0.411 1.747 -5.097 11 . 17101 CTO O51 . O51 . . O . . N 0 . . . . no no . . . . 14.099 . -10.256 . 32.057 . -0.752 0.658 -4.240 12 . 17101 CTO C61 . C61 . . C . . N 0 . . . . no no . . . . 14.541 . -11.368 . 29.942 . -1.668 2.561 -5.410 13 . 17101 CTO O61 . O61 . . O . . N 0 . . . . no no . . . . 13.212 . -11.809 . 29.707 . -2.223 3.067 -4.194 14 . 17101 CTO C12 . C12 . . C . . S 0 . . . . no no . . . . 13.364 . -5.213 . 35.038 . -0.984 -0.342 1.074 15 . 17101 CTO C22 . C22 . . C . . R 0 . . . . no no . . . . 12.424 . -5.739 . 33.926 . -2.082 -0.093 0.038 16 . 17101 CTO N22 . N22 . . N . . N 0 . . . . no no . . . . 11.141 . -5.015 . 33.922 . -3.341 -0.677 0.508 17 . 17101 CTO C72 . C72 . . C . . N 0 . . . . no no . . . . 10.744 . -4.173 . 32.925 . -4.194 0.062 1.243 18 . 17101 CTO O72 . O72 . . O . . N 0 . . . . no no . . . . 11.392 . -3.984 . 31.884 . -3.920 1.211 1.515 19 . 17101 CTO C82 . C82 . . C . . N 0 . . . . no no . . . . 9.435 . -3.456 . 33.157 . -5.489 -0.538 1.726 20 . 17101 CTO C32 . C32 . . C . . R 0 . . . . no no . . . . 12.218 . -7.258 . 34.090 . -1.676 -0.749 -1.286 21 . 17101 CTO O32 . O32 . . O . . N 0 . . . . no no . . . . 11.374 . -7.736 . 33.029 . -2.617 -0.402 -2.305 22 . 17101 CTO C42 . C42 . . C . . S 0 . . . . no no . . . . 13.554 . -7.991 . 34.085 . -0.284 -0.240 -1.677 23 . 17101 CTO O42 . O42 . . O . . N 0 . . . . no no . . . . 13.290 . -9.435 . 34.258 . 0.178 -0.946 -2.830 24 . 17101 CTO C52 . C52 . . C . . R 0 . . . . no no . . . . 14.422 . -7.413 . 35.267 . 0.678 -0.475 -0.511 25 . 17101 CTO O52 . O52 . . O . . N 0 . . . . no no . . . . 14.598 . -5.976 . 35.081 . 0.236 0.249 0.634 26 . 17101 CTO C62 . C62 . . C . . N 0 . . . . no no . . . . 15.829 . -7.981 . 35.360 . 2.078 -0.000 -0.905 27 . 17101 CTO O62 . O62 . . O . . N 0 . . . . no no . . . . 16.591 . -7.529 . 34.246 . 2.999 -0.312 0.141 28 . 17101 CTO C13 . C13 . . C . . R 0 . . . . no no . . . . 13.947 . -0.192 . 37.088 . 0.369 -0.290 6.019 29 . 17101 CTO O13 . O13 . . O . . N 0 . . . . no yes . . . . 14.158 . 0.813 . 38.412 . 1.214 -0.696 7.098 30 . 17101 CTO C23 . C23 . . C . . R 0 . . . . no no . . . . 15.181 . -1.105 . 36.926 . 1.156 0.615 5.069 31 . 17101 CTO N23 . N23 . . N . . N 0 . . . . no no . . . . 16.391 . -0.296 . 36.724 . 1.647 1.785 5.802 32 . 17101 CTO C73 . C73 . . C . . N 0 . . . . no no . . . . 17.543 . -0.434 . 37.417 . 2.854 1.749 6.399 33 . 17101 CTO O73 . O73 . . O . . N 0 . . . . no no . . . . 17.639 . -1.026 . 38.495 . 3.535 0.747 6.330 34 . 17101 CTO C83 . C83 . . C . . N 0 . . . . no no . . . . 18.749 . 0.207 . 36.792 . 3.359 2.952 7.153 35 . 17101 CTO C33 . C33 . . C . . R 0 . . . . no no . . . . 14.950 . -2.038 . 35.740 . 0.235 1.071 3.932 36 . 17101 CTO O33 . O33 . . O . . N 0 . . . . no no . . . . 16.078 . -2.913 . 35.603 . 0.989 1.792 2.956 37 . 17101 CTO C43 . C43 . . C . . S 0 . . . . no no . . . . 13.674 . -2.858 . 35.967 . -0.393 -0.167 3.284 38 . 17101 CTO O43 . O43 . . O . . N 0 . . . . no no . . . . 13.439 . -3.729 . 34.841 . -1.369 0.237 2.323 39 . 17101 CTO C53 . C53 . . C . . R 0 . . . . no no . . . . 12.472 . -1.894 . 36.119 . -1.063 -1.014 4.369 40 . 17101 CTO O53 . O53 . . O . . N 0 . . . . no no . . . . 12.735 . -0.983 . 37.239 . -0.088 -1.444 5.317 41 . 17101 CTO C63 . C63 . . C . . N 0 . . . . no no . . . . 11.146 . -2.602 . 36.397 . -1.720 -2.236 3.725 42 . 17101 CTO O63 . O63 . . O . . N 0 . . . . no no . . . . 11.102 . -3.142 . 37.697 . -2.432 -2.974 4.720 43 . 17101 CTO H11 . H11 . . H . . N 0 . . . . no no . . . . 15.371 . -9.578 . 33.422 . 1.134 0.788 -3.417 44 . 17101 CTO H21 . H21 . . H . . N 0 . . . . no no . . . . 12.973 . -11.649 . 34.168 . 0.450 -1.375 -5.460 45 . 17101 CTO HNL . HNL . . H . . N 0 . . . . no no . . . . 15.096 . -10.691 . 36.072 . 3.201 -0.816 -4.603 46 . 17101 CTO H811 . H811 . . H . . N 0 . . . . no no . . . . 13.451 . -12.237 . 38.882 . 3.374 -4.297 -3.459 47 . 17101 CTO H812 . H812 . . H . . N 0 . . . . no no . . . . 15.123 . -12.073 . 38.171 . 4.316 -3.270 -4.567 48 . 17101 CTO H813 . H813 . . H . . N 0 . . . . no no . . . . 14.181 . -10.653 . 38.347 . 4.017 -2.735 -2.896 49 . 17101 CTO H31 . H31 . . H . . N 0 . . . . no no . . . . 15.991 . -12.288 . 33.763 . 2.219 1.104 -5.688 50 . 17101 CTO HOV . HOV . . H . . N 0 . . . . no no . . . . 15.163 . -14.488 . 33.917 . 2.131 0.504 -7.903 51 . 17101 CTO H41 . H41 . . H . . N 0 . . . . no no . . . . 13.508 . -12.927 . 32.036 . -0.535 0.556 -6.889 52 . 17101 CTO HO4 . HO4 . . H . . N 0 . . . . no no . . . . 15.176 . -13.813 . 30.615 . -0.329 2.775 -7.435 53 . 17101 CTO H51 . H51 . . H . . N 0 . . . . no no . . . . 15.984 . -11.168 . 31.526 . 0.318 2.384 -4.599 54 . 17101 CTO H611 . H611 . . H . . N 0 . . . . no no . . . . 14.726 . -10.376 . 29.467 . -1.408 3.393 -6.065 55 . 17101 CTO H612 . H612 . . H . . N 0 . . . . no no . . . . 15.275 . -11.979 . 29.368 . -2.400 1.923 -5.906 56 . 17101 CTO HO6 . HO6 . . H . . N 0 . . . . no no . . . . 12.996 . -11.825 . 28.781 . -3.011 3.572 -4.436 57 . 17101 CTO H12 . H12 . . H . . N 0 . . . . no no . . . . 12.992 . -5.371 . 36.077 . -0.842 -1.415 1.201 58 . 17101 CTO H22 . H22 . . H . . N 0 . . . . no no . . . . 12.902 . -5.553 . 32.936 . -2.211 0.978 -0.109 59 . 17101 CTO HNM . HNM . . H . . N 0 . . . . no no . . . . 10.464 . -5.105 . 34.680 . -3.560 -1.597 0.290 60 . 17101 CTO H821 . H821 . . H . . N 0 . . . . no no . . . . 9.110 . -2.767 . 32.342 . -6.043 0.204 2.300 61 . 17101 CTO H822 . H822 . . H . . N 0 . . . . no no . . . . 8.629 . -4.195 . 33.374 . -6.085 -0.854 0.870 62 . 17101 CTO H823 . H823 . . H . . N 0 . . . . no no . . . . 9.468 . -2.907 . 34.127 . -5.276 -1.400 2.359 63 . 17101 CTO H32 . H32 . . H . . N 0 . . . . no no . . . . 11.728 . -7.456 . 35.071 . -1.649 -1.832 -1.167 64 . 17101 CTO HOW . HOW . . H . . N 0 . . . . no no . . . . 11.247 . -8.672 . 33.130 . -3.476 -0.741 -2.018 65 . 17101 CTO H42 . H42 . . H . . N 0 . . . . no no . . . . 14.108 . -7.848 . 33.128 . -0.334 0.826 -1.898 66 . 17101 CTO H52 . H52 . . H . . N 0 . . . . no no . . . . 13.861 . -7.689 . 36.190 . 0.709 -1.540 -0.277 67 . 17101 CTO H621 . H621 . . H . . N 0 . . . . no no . . . . 16.318 . -7.741 . 36.332 . 2.387 -0.501 -1.822 68 . 17101 CTO H622 . H622 . . H . . N 0 . . . . no no . . . . 15.831 . -9.092 . 35.451 . 2.063 1.077 -1.067 69 . 17101 CTO HO2 . HO2 . . H . . N 0 . . . . no no . . . . 17.470 . -7.884 . 34.304 . 3.867 0.003 -0.146 70 . 17101 CTO H13 . H13 . . H . . N 0 . . . . no no . . . . 13.839 . 0.431 . 36.169 . -0.486 0.256 6.415 71 . 17101 CTO HOD . HOD . . H . . N 0 . . . . no no . . . . 13.398 . 1.374 . 38.511 . 0.681 -1.263 7.672 72 . 17101 CTO H23 . H23 . . H . . N 0 . . . . no no . . . . 15.326 . -1.711 . 37.850 . 2.001 0.064 4.656 73 . 17101 CTO HNN . HNN . . H . . N 0 . . . . no no . . . . 16.436 . 0.444 . 36.024 . 1.102 2.586 5.857 74 . 17101 CTO H831 . H831 . . H . . N 0 . . . . no no . . . . 19.699 . 0.093 . 37.363 . 4.345 2.737 7.564 75 . 17101 CTO H832 . H832 . . H . . N 0 . . . . no no . . . . 18.882 . -0.164 . 35.749 . 3.426 3.804 6.475 76 . 17101 CTO H833 . H833 . . H . . N 0 . . . . no no . . . . 18.549 . 1.285 . 36.592 . 2.670 3.188 7.965 77 . 17101 CTO H33 . H33 . . H . . N 0 . . . . no no . . . . 14.831 . -1.438 . 34.807 . -0.549 1.711 4.335 78 . 17101 CTO HOX . HOX . . H . . N 0 . . . . no no . . . . 15.934 . -3.493 . 34.864 . 1.365 2.561 3.406 79 . 17101 CTO H43 . H43 . . H . . N 0 . . . . no no . . . . 13.793 . -3.473 . 36.889 . 0.382 -0.753 2.792 80 . 17101 CTO H53 . H53 . . H . . N 0 . . . . no no . . . . 12.370 . -1.359 . 35.145 . -1.823 -0.418 4.875 81 . 17101 CTO H631 . H631 . . H . . N 0 . . . . no no . . . . 10.278 . -1.927 . 36.208 . -2.413 -1.910 2.950 82 . 17101 CTO H632 . H632 . . H . . N 0 . . . . no no . . . . 10.932 . -3.380 . 35.627 . -0.952 -2.870 3.282 83 . 17101 CTO HO3 . HO3 . . H . . N 0 . . . . no no . . . . 10.277 . -3.582 . 37.869 . -2.830 -3.734 4.274 84 . 17101 CTO 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 C11 C21 no N 1 . 17101 CTO 2 . SING C11 O51 no N 2 . 17101 CTO 3 . SING C11 O42 no N 3 . 17101 CTO 4 . SING C11 H11 no N 4 . 17101 CTO 5 . SING C21 N21 no N 5 . 17101 CTO 6 . SING C21 C31 no N 6 . 17101 CTO 7 . SING C21 H21 no N 7 . 17101 CTO 8 . SING N21 C71 no N 8 . 17101 CTO 9 . SING N21 HNL no N 9 . 17101 CTO 10 . DOUB C71 O71 no N 10 . 17101 CTO 11 . SING C71 C81 no N 11 . 17101 CTO 12 . SING C81 H811 no N 12 . 17101 CTO 13 . SING C81 H812 no N 13 . 17101 CTO 14 . SING C81 H813 no N 14 . 17101 CTO 15 . SING C31 O31 no N 15 . 17101 CTO 16 . SING C31 C41 no N 16 . 17101 CTO 17 . SING C31 H31 no N 17 . 17101 CTO 18 . SING O31 HOV no N 18 . 17101 CTO 19 . SING C41 O41 no N 19 . 17101 CTO 20 . SING C41 C51 no N 20 . 17101 CTO 21 . SING C41 H41 no N 21 . 17101 CTO 22 . SING O41 HO4 no N 22 . 17101 CTO 23 . SING C51 O51 no N 23 . 17101 CTO 24 . SING C51 C61 no N 24 . 17101 CTO 25 . SING C51 H51 no N 25 . 17101 CTO 26 . SING C61 O61 no N 26 . 17101 CTO 27 . SING C61 H611 no N 27 . 17101 CTO 28 . SING C61 H612 no N 28 . 17101 CTO 29 . SING O61 HO6 no N 29 . 17101 CTO 30 . SING C12 C22 no N 30 . 17101 CTO 31 . SING C12 O52 no N 31 . 17101 CTO 32 . SING C12 O43 no N 32 . 17101 CTO 33 . SING C12 H12 no N 33 . 17101 CTO 34 . SING C22 N22 no N 34 . 17101 CTO 35 . SING C22 C32 no N 35 . 17101 CTO 36 . SING C22 H22 no N 36 . 17101 CTO 37 . SING N22 C72 no N 37 . 17101 CTO 38 . SING N22 HNM no N 38 . 17101 CTO 39 . DOUB C72 O72 no N 39 . 17101 CTO 40 . SING C72 C82 no N 40 . 17101 CTO 41 . SING C82 H821 no N 41 . 17101 CTO 42 . SING C82 H822 no N 42 . 17101 CTO 43 . SING C82 H823 no N 43 . 17101 CTO 44 . SING C32 O32 no N 44 . 17101 CTO 45 . SING C32 C42 no N 45 . 17101 CTO 46 . SING C32 H32 no N 46 . 17101 CTO 47 . SING O32 HOW no N 47 . 17101 CTO 48 . SING C42 O42 no N 48 . 17101 CTO 49 . SING C42 C52 no N 49 . 17101 CTO 50 . SING C42 H42 no N 50 . 17101 CTO 51 . SING C52 O52 no N 51 . 17101 CTO 52 . SING C52 C62 no N 52 . 17101 CTO 53 . SING C52 H52 no N 53 . 17101 CTO 54 . SING C62 O62 no N 54 . 17101 CTO 55 . SING C62 H621 no N 55 . 17101 CTO 56 . SING C62 H622 no N 56 . 17101 CTO 57 . SING O62 HO2 no N 57 . 17101 CTO 58 . SING C13 O13 no N 58 . 17101 CTO 59 . SING C13 C23 no N 59 . 17101 CTO 60 . SING C13 O53 no N 60 . 17101 CTO 61 . SING C13 H13 no N 61 . 17101 CTO 62 . SING O13 HOD no N 62 . 17101 CTO 63 . SING C23 N23 no N 63 . 17101 CTO 64 . SING C23 C33 no N 64 . 17101 CTO 65 . SING C23 H23 no N 65 . 17101 CTO 66 . SING N23 C73 no N 66 . 17101 CTO 67 . SING N23 HNN no N 67 . 17101 CTO 68 . DOUB C73 O73 no N 68 . 17101 CTO 69 . SING C73 C83 no N 69 . 17101 CTO 70 . SING C83 H831 no N 70 . 17101 CTO 71 . SING C83 H832 no N 71 . 17101 CTO 72 . SING C83 H833 no N 72 . 17101 CTO 73 . SING C33 O33 no N 73 . 17101 CTO 74 . SING C33 C43 no N 74 . 17101 CTO 75 . SING C33 H33 no N 75 . 17101 CTO 76 . SING O33 HOX no N 76 . 17101 CTO 77 . SING C43 O43 no N 77 . 17101 CTO 78 . SING C43 C53 no N 78 . 17101 CTO 79 . SING C43 H43 no N 79 . 17101 CTO 80 . SING C53 O53 no N 80 . 17101 CTO 81 . SING C53 C63 no N 81 . 17101 CTO 82 . SING C53 H53 no N 82 . 17101 CTO 83 . SING C63 O63 no N 83 . 17101 CTO 84 . SING C63 H631 no N 84 . 17101 CTO 85 . SING C63 H632 no N 85 . 17101 CTO 86 . SING O63 HO3 no N 86 . 17101 CTO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17101 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'CTO was titrated into solution' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'sodium azide' 'natural abundance' . . . . . . 50 . . uM . . . . 17101 1 2 'Na2HPO4/KH2PO4 buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 17101 1 3 AMP2 'natural abundance' . . 1 $AMP2 . . 2.5 . . mM . . . . 17101 1 4 CTO 'natural abundance' . . 2 $CTO . . . 0 0.3 M/L . . . . 17101 1 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17101 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17101 _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 6.9 . pH 17101 1 pressure 1 . atm 17101 1 temperature 315 . K 17101 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 17101 _Sample_condition_list.ID 2 _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 2.4 . pH 17101 2 pressure 1 . atm 17101 2 temperature 315 . K 17101 2 stop_ save_ ############################ # Computer software used # ############################ save_UXNMR _Software.Sf_category software _Software.Sf_framecode UXNMR _Software.Entry_ID 17101 _Software.ID 1 _Software.Name UXNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17101 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'baseline corrections' 17101 1 stop_ save_ save_Sigmaplot _Software.Sf_category software _Software.Sf_framecode Sigmaplot _Software.Entry_ID 17101 _Software.ID 2 _Software.Name Sigmaplot _Software.Version 4.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(Jandel Scientific)' . . 17101 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17101 2 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 17101 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 17101 _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 AMX . 600 . . . 17101 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 17101 _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 '1H NMR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17101 1 2 '1H NMR' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17101 1 stop_ save_ save_binding_data_1 _Binding_value_list.Sf_category binding_data _Binding_value_list.Sf_framecode 'binding_data_1' _Binding_value_list.Entry_ID 17101 _Binding_value_list.ID 1 _Binding_value_list.Sample_condition_list_ID 1 _Binding_value_list.Sample_condition_list_label $sample_conditions_1 _Binding_value_list.Details . _Binding_value_list.Text_data_format . _Binding_value_list.Text_data . loop_ _Binding_experiment.Experiment_ID _Binding_experiment.Experiment_name _Binding_experiment.Sample_ID _Binding_experiment.Sample_label _Binding_experiment.Sample_state _Binding_experiment.Entry_ID _Binding_experiment.Binding_value_list_ID 1 '1H NMR' 1 $sample_1 isotropic 17101 1 stop_ loop_ _Binding_software.Software_ID _Binding_software.Software_label _Binding_software.Method_ID _Binding_software.Method_label _Binding_software.Entry_ID _Binding_software.Binding_value_list_ID 1 $UXNMR . . 17101 1 2 $Sigmaplot . . 17101 1 stop_ loop_ _Binding_result.ID _Binding_result.Experiment_ID _Binding_result.Assembly_ID _Binding_result.Atm_obs_assembly_atom_ID _Binding_result.Atm_obs_entity_assembly_ID _Binding_result.Atm_obs_entity_ID _Binding_result.Atm_obs_comp_index_ID _Binding_result.Atm_obs_seq_ID _Binding_result.Atm_obs_comp_ID _Binding_result.Atm_obs_atom_ID _Binding_result.Atm_obs_atom_type _Binding_result.Atm_obs_atom_isotope_number _Binding_result.Resonance_ID _Binding_result.Atm_obs_auth_entity_assembly_ID _Binding_result.Atm_obs_auth_seq_ID _Binding_result.Atm_obs_auth_comp_ID _Binding_result.Atm_obs_auth_atom_ID _Binding_result.Expt_observed_param _Binding_result.Val_type _Binding_result.Val _Binding_result.Val_err _Binding_result.Val_units _Binding_result.Entry_ID _Binding_result.Binding_value_list_ID 1 1 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Ka 1000 440 M-1 17101 1 stop_ loop_ _Binding_partners.Binding_result_ID _Binding_partners.Assembly_ID _Binding_partners.Entity_assembly_ID _Binding_partners.Entity_assembly_name _Binding_partners.Entity_ID _Binding_partners.Entity_label _Binding_partners.Entry_ID _Binding_partners.Binding_value_list_ID 1 1 1 AMP2 1 $AMP2 17101 1 1 1 2 CTO 2 $CTO 17101 1 stop_ save_ save_binding_data_2 _Binding_value_list.Sf_category binding_data _Binding_value_list.Sf_framecode 'binding_data_2' _Binding_value_list.Entry_ID 17101 _Binding_value_list.ID 2 _Binding_value_list.Sample_condition_list_ID 2 _Binding_value_list.Sample_condition_list_label $sample_conditions_2 _Binding_value_list.Details . _Binding_value_list.Text_data_format . _Binding_value_list.Text_data . loop_ _Binding_experiment.Experiment_ID _Binding_experiment.Experiment_name _Binding_experiment.Sample_ID _Binding_experiment.Sample_label _Binding_experiment.Sample_state _Binding_experiment.Entry_ID _Binding_experiment.Binding_value_list_ID 2 '1H NMR' 1 $sample_1 isotropic 17101 2 stop_ loop_ _Binding_software.Software_ID _Binding_software.Software_label _Binding_software.Method_ID _Binding_software.Method_label _Binding_software.Entry_ID _Binding_software.Binding_value_list_ID 1 $UXNMR . . 17101 2 2 $Sigmaplot . . 17101 2 stop_ loop_ _Binding_result.ID _Binding_result.Experiment_ID _Binding_result.Assembly_ID _Binding_result.Atm_obs_assembly_atom_ID _Binding_result.Atm_obs_entity_assembly_ID _Binding_result.Atm_obs_entity_ID _Binding_result.Atm_obs_comp_index_ID _Binding_result.Atm_obs_seq_ID _Binding_result.Atm_obs_comp_ID _Binding_result.Atm_obs_atom_ID _Binding_result.Atm_obs_atom_type _Binding_result.Atm_obs_atom_isotope_number _Binding_result.Resonance_ID _Binding_result.Atm_obs_auth_entity_assembly_ID _Binding_result.Atm_obs_auth_seq_ID _Binding_result.Atm_obs_auth_comp_ID _Binding_result.Atm_obs_auth_atom_ID _Binding_result.Expt_observed_param _Binding_result.Val_type _Binding_result.Val _Binding_result.Val_err _Binding_result.Val_units _Binding_result.Entry_ID _Binding_result.Binding_value_list_ID 1 2 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Ka 200 60 M-1 17101 2 stop_ loop_ _Binding_partners.Binding_result_ID _Binding_partners.Assembly_ID _Binding_partners.Entity_assembly_ID _Binding_partners.Entity_assembly_name _Binding_partners.Entity_ID _Binding_partners.Entity_label _Binding_partners.Entry_ID _Binding_partners.Binding_value_list_ID 1 1 1 AMP2 1 $AMP2 17101 2 1 1 2 CTO 2 $CTO 17101 2 stop_ save_