data_bmse011483 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011483 _Entry.Title ; NMR quality control of fragment libraries for screening ; _Entry.Type 'compound library' _Entry.Version_type original _Entry.Submission_date 2020-09-15 _Entry.Accession_date 2020-09-15 _Entry.Last_release_date 2020-09-15 _Entry.Original_release_date 2020-09-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _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 10.12018/bmse011483 _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011483 stop_ 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 Sridhar Sreeramulu S. . . . bmse011483 2 Christian Richter C. . . . bmse011483 3 Till Kuehn T. . . . bmse011483 4 Kamal Azzaoui K. . . . bmse011483 5 Marcel Blommers M. J.J. . . bmse011483 6 Rebecca 'Del Conte' R. . . . bmse011483 7 Marco Fragai M. . . . bmse011483 8 Nils Trieloff N. . . . bmse011483 9 Peter Schmieder P. . . . bmse011483 10 Marc Nazare M. . . . bmse011483 11 Edgar Specker E. . . . bmse011483 12 Vladimir Ivanov V. . . . bmse011483 13 Hartmut Oschkinat H. . . . bmse011483 14 Lucia Banci L. . . . bmse011483 15 Harald Schwalbe H. . . . bmse011483 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' ? bmse011483 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011483 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 1 bmse011483 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 NMR-STAR 3.2.11.4 2020-09-15 . original author . bmse011483 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.DOI _Auxiliary_files.Path _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011483.sdf sdf na . . 'Structure Definition File' bmse011483 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011483 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s10858-020-00327-9 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR quality control of fragment libraries for screening ; _Citation.Status published _Citation.Type 'open access' _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sridhar Sreeramulu S. . . . bmse011483 1 2 Christian Richter C. . . . bmse011483 1 3 Till Kuehn T. . . . bmse011483 1 4 Kamal Azzaoui K. . . . bmse011483 1 5 Marcel Blommers M. J.J. . . bmse011483 1 6 Rebecca 'Del Conte' R. . . . bmse011483 1 7 Marco Fragai M. . . . bmse011483 1 8 Nils Trieloff N. . . . bmse011483 1 9 Peter Schmieder P. . . . bmse011483 1 10 Marc Nazare M. . . . bmse011483 1 11 Edgar Specker E. . . . bmse011483 1 12 Vladimir Ivanov V. . . . bmse011483 1 13 Hartmut Oschkinat H. . . . bmse011483 1 14 Lucia Banci L. . . . bmse011483 1 15 Harald Schwalbe H. . . . bmse011483 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011483 _Assembly.ID 1 _Assembly.Name "ethyl 3-(4-fluorophenyl)-1,2-oxazole-5-carboxylate" _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state na _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 Z2106600670 1 $entity_1 . . yes native no no . . . bmse011483 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_type_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.PDB_one_letter_code _Atom.PDB_strand_ID _Atom.PDB_ins_code _Atom.PDB_asym_ID _Atom.PDB_seq_ID _Atom.PDB_comp_ID _Atom.PDB_group _Atom.PDB_atom_ID _Atom.PDB_atom_type _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 Z2106600670 . C1 C . . . . . . . . . bmse011483 1 2 1 1 1 1 Z2106600670 . C2 C . . . . . . . . . bmse011483 1 3 1 1 1 1 Z2106600670 . C3 C . . . . . . . . . bmse011483 1 4 1 1 1 1 Z2106600670 . C4 C . . . . . . . . . bmse011483 1 5 1 1 1 1 Z2106600670 . C5 C . . . . . . . . . bmse011483 1 6 1 1 1 1 Z2106600670 . C6 C . . . . . . . . . bmse011483 1 7 1 1 1 1 Z2106600670 . C7 C . . . . . . . . . bmse011483 1 8 1 1 1 1 Z2106600670 . C8 C . . . . . . . . . bmse011483 1 9 1 1 1 1 Z2106600670 . C9 C . . . . . . . . . bmse011483 1 10 1 1 1 1 Z2106600670 . C10 C . . . . . . . . . bmse011483 1 11 1 1 1 1 Z2106600670 . C11 C . . . . . . . . . bmse011483 1 12 1 1 1 1 Z2106600670 . C12 C . . . . . . . . . bmse011483 1 13 1 1 1 1 Z2106600670 . F13 F . . . . . . . . . bmse011483 1 14 1 1 1 1 Z2106600670 . N14 N . . . . . . . . . bmse011483 1 15 1 1 1 1 Z2106600670 . O15 O . . . . . . . . . bmse011483 1 16 1 1 1 1 Z2106600670 . O16 O . . . . . . . . . bmse011483 1 17 1 1 1 1 Z2106600670 . O17 O . . . . . . . . . bmse011483 1 18 1 1 1 1 Z2106600670 . H18 H . . . . . . . . . bmse011483 1 19 1 1 1 1 Z2106600670 . H19 H . . . . . . . . . bmse011483 1 20 1 1 1 1 Z2106600670 . H20 H . . . . . . . . . bmse011483 1 21 1 1 1 1 Z2106600670 . H21 H . . . . . . . . . bmse011483 1 22 1 1 1 1 Z2106600670 . H22 H . . . . . . . . . bmse011483 1 23 1 1 1 1 Z2106600670 . H23 H . . . . . . . . . bmse011483 1 24 1 1 1 1 Z2106600670 . H24 H . . . . . . . . . bmse011483 1 25 1 1 1 1 Z2106600670 . H25 H . . . . . . . . . bmse011483 1 26 1 1 1 1 Z2106600670 . H26 H . . . . . . . . . bmse011483 1 27 1 1 1 1 Z2106600670 . H27 H . . . . . . . . . bmse011483 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011483 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name "ethyl 3-(4-fluorophenyl)-1,2-oxazole-5-carboxylate" _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 . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z2106600670 _Entity.Nonpolymer_comp_label $chem_comp_1 _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 235.2111031999999 _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 1 Z2106600670 $chem_comp_1 bmse011483 1 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 bmse011483 _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 . na na yes na na . . na . na na . . . . . . . . . . . . . bmse011483 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 bmse011483 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . bmse011483 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse011483 _Chem_comp.ID Z2106600670 _Chem_comp.Provenance iNEXT _Chem_comp.Name "ethyl 3-(4-fluorophenyl)-1,2-oxazole-5-carboxylate" _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C12H10FNO3/c1-2-16-12(15)11-7-10(14-17-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3 _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 P6_C01 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic . _Chem_comp.Formula C12H10FNO3 _Chem_comp.Formula_weight 235.2111031999999 _Chem_comp.Formula_mono_iso_wt_nat 235.064471405 _Chem_comp.Formula_mono_iso_wt_13C 247.10472946100006 _Chem_comp.Formula_mono_iso_wt_15N 236.061506298 _Chem_comp.Formula_mono_iso_wt_13C_15N 248.10176435400007 _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 bmse011483.sdf _Chem_comp.Struct_file_format sdf _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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 O=C(OCC)C=1ON=C(C1)C=2C=CC(F)=CC2 SMILES Bruker_TopSpin_FBS na bmse011483 Z2106600670 CCOC(=O)c1cc(-c2ccc(F)cc2)no1 SMILES_CANONICAL RDKit 2017.09.3 bmse011483 Z2106600670 CCOC(=O)c1cc(-c2ccc(F)cc2)no1 SMILES_ISOMERIC RDKit 2017.09.3 bmse011483 Z2106600670 CCOC(=O)c1cc(-c2ccc(F)cc2)no1 SMILES RDKit 2017.09.3 bmse011483 Z2106600670 CCOC(=O)c1onc(c1)c1ccc(cc1)F SMILES_CANONICAL OpenBabel 2.3.2 bmse011483 Z2106600670 CCOC(=O)c1onc(c1)c1ccc(cc1)F SMILES OpenBabel 2.3.2 bmse011483 Z2106600670 InChI=1S/C12H10FNO3/c1-2-16-12(15)11-7-10(14-17-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3 InChI OpenBabel 2.3.2 bmse011483 Z2106600670 MPABJNMHRUYNLO-UHFFFAOYSA-N InChI_KEY OpenBabel 2.3.2 bmse011483 Z2106600670 InChI=1S/C12H10FNO3/c1-2-16-12(15)11-7-10(14-17-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3 InChI ALATIS na bmse011483 Z2106600670 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 'ethyl 3-(4-fluorophenyl)-1,2-oxazole-5-carboxylate' 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse011483 Z2106600670 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 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 1 . bmse011483 Z2106600670 C2 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 2 . bmse011483 Z2106600670 C3 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 3 . bmse011483 Z2106600670 C4 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 4 . bmse011483 Z2106600670 C5 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 5 . bmse011483 Z2106600670 C6 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 6 . bmse011483 Z2106600670 C7 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 7 . bmse011483 Z2106600670 C8 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 8 . bmse011483 Z2106600670 C9 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 9 . bmse011483 Z2106600670 C10 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 10 . bmse011483 Z2106600670 C11 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 11 . bmse011483 Z2106600670 C12 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 12 . bmse011483 Z2106600670 F13 . . . . F . . N 0 . . . . no . . . . . . . . . . . . . . 13 . bmse011483 Z2106600670 N14 . . . . N . . N 0 . . . . yes . . . . . . . . . . . . . . 14 . bmse011483 Z2106600670 O15 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 15 . bmse011483 Z2106600670 O16 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 16 . bmse011483 Z2106600670 O17 . . . . O . . N 0 . . . . yes . . . . . . . . . . . . . . 17 . bmse011483 Z2106600670 H18 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 18 . bmse011483 Z2106600670 H19 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 19 . bmse011483 Z2106600670 H20 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 20 . bmse011483 Z2106600670 H21 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 21 . bmse011483 Z2106600670 H22 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 22 . bmse011483 Z2106600670 H23 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 23 . bmse011483 Z2106600670 H24 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 24 . bmse011483 Z2106600670 H25 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 25 . bmse011483 Z2106600670 H26 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 26 . bmse011483 Z2106600670 H27 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 27 . bmse011483 Z2106600670 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C17 C1 bmse011483 Z2106600670 author C16 C2 bmse011483 Z2106600670 author C9 C3 bmse011483 Z2106600670 author C10 C4 bmse011483 Z2106600670 author C14 C5 bmse011483 Z2106600670 author C13 C6 bmse011483 Z2106600670 author C2 C7 bmse011483 Z2106600670 author C7 C8 bmse011483 Z2106600670 author C12 C9 bmse011483 Z2106600670 author C5 C10 bmse011483 Z2106600670 author C1 C11 bmse011483 Z2106600670 author C6 C12 bmse011483 Z2106600670 author F15 F13 bmse011483 Z2106600670 author N3 N14 bmse011483 Z2106600670 author O8 O15 bmse011483 Z2106600670 author O11 O16 bmse011483 Z2106600670 author O4 O17 bmse011483 Z2106600670 author H25 H18 bmse011483 Z2106600670 author H27 H19 bmse011483 Z2106600670 author H26 H20 bmse011483 Z2106600670 author H23 H21 bmse011483 Z2106600670 author H24 H22 bmse011483 Z2106600670 author H19 H23 bmse011483 Z2106600670 author H20 H24 bmse011483 Z2106600670 author H22 H25 bmse011483 Z2106600670 author H21 H26 bmse011483 Z2106600670 author H18 H27 bmse011483 Z2106600670 ALATIS C1 C1 bmse011483 Z2106600670 ALATIS C2 C2 bmse011483 Z2106600670 ALATIS C3 C3 bmse011483 Z2106600670 ALATIS C4 C4 bmse011483 Z2106600670 ALATIS C5 C5 bmse011483 Z2106600670 ALATIS C6 C6 bmse011483 Z2106600670 ALATIS C7 C7 bmse011483 Z2106600670 ALATIS C8 C8 bmse011483 Z2106600670 ALATIS C9 C9 bmse011483 Z2106600670 ALATIS C10 C10 bmse011483 Z2106600670 ALATIS C11 C11 bmse011483 Z2106600670 ALATIS C12 C12 bmse011483 Z2106600670 ALATIS F13 F13 bmse011483 Z2106600670 ALATIS N14 N14 bmse011483 Z2106600670 ALATIS O15 O15 bmse011483 Z2106600670 ALATIS O16 O16 bmse011483 Z2106600670 ALATIS O17 O17 bmse011483 Z2106600670 ALATIS H18 H18 bmse011483 Z2106600670 ALATIS H19 H19 bmse011483 Z2106600670 ALATIS H20 H20 bmse011483 Z2106600670 ALATIS H21 H21 bmse011483 Z2106600670 ALATIS H22 H22 bmse011483 Z2106600670 ALATIS H23 H23 bmse011483 Z2106600670 ALATIS H24 H24 bmse011483 Z2106600670 ALATIS H25 H25 bmse011483 Z2106600670 ALATIS H26 H26 bmse011483 Z2106600670 ALATIS H27 H27 bmse011483 Z2106600670 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 covalent AROM C3 C8 yes N 1 . bmse011483 Z2106600670 2 covalent AROM C4 C8 yes N 2 . bmse011483 Z2106600670 3 covalent AROM C5 C3 yes N 3 . bmse011483 Z2106600670 4 covalent AROM C6 C4 yes N 4 . bmse011483 Z2106600670 5 covalent AROM C7 C11 yes N 5 . bmse011483 Z2106600670 6 covalent AROM C9 C5 yes N 6 . bmse011483 Z2106600670 7 covalent AROM C9 C6 yes N 7 . bmse011483 Z2106600670 8 covalent AROM C10 C7 yes N 8 . bmse011483 Z2106600670 9 covalent AROM N14 C10 yes N 9 . bmse011483 Z2106600670 10 covalent AROM N14 O17 yes N 10 . bmse011483 Z2106600670 11 covalent AROM O17 C11 yes N 11 . bmse011483 Z2106600670 12 carbonyl DOUB O15 C12 no N 12 . bmse011483 Z2106600670 13 covalent SING C1 C2 no N 13 . bmse011483 Z2106600670 14 covalent SING C1 H18 no N 14 . bmse011483 Z2106600670 15 covalent SING C1 H19 no N 15 . bmse011483 Z2106600670 16 covalent SING C1 H20 no N 16 . bmse011483 Z2106600670 17 covalent SING C2 O16 no N 17 . bmse011483 Z2106600670 18 covalent SING C2 H21 no N 18 . bmse011483 Z2106600670 19 covalent SING C2 H22 no N 19 . bmse011483 Z2106600670 20 covalent SING C3 H23 no N 20 . bmse011483 Z2106600670 21 covalent SING C4 H24 no N 21 . bmse011483 Z2106600670 22 covalent SING C5 H25 no N 22 . bmse011483 Z2106600670 23 covalent SING C6 H26 no N 23 . bmse011483 Z2106600670 24 covalent SING C7 H27 no N 24 . bmse011483 Z2106600670 25 covalent SING C8 C10 no N 25 . bmse011483 Z2106600670 26 covalent SING C12 C11 no N 26 . bmse011483 Z2106600670 27 covalent SING F13 C9 no N 27 . bmse011483 Z2106600670 28 ester SING O16 C12 no N 28 . bmse011483 Z2106600670 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011483 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 Z2106600670 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 1 . . mM . . . . bmse011483 1 2 'Potassium phosphate' 'natural abundance' . . . . . buffer 25 . . mM . . . . bmse011483 1 3 'Potassium chloride' 'natural abundance' . . . . . salt 50 . . mM . . . . bmse011483 1 4 'Magnesium chloride' 'natural abundance' . . . . . salt 5 . . mM . . . . bmse011483 1 5 D2O 'natural abundance' . . . . . solvent 9 . . % . . . . bmse011483 1 6 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . bmse011483 1 7 DMSO '[2H U-100%]' . . . . . solvent 1 . . % . . . . bmse011483 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 bmse011483 _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 6.0 ? pH bmse011483 1 pressure 1 . atm bmse011483 1 temperature 298 0.1 K bmse011483 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011483 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 4.0.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/ bmse011483 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011483 1 'peak picking' bmse011483 1 processing bmse011483 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_Bruker _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_Bruker _NMR_spectrometer.Entry_ID bmse011483 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse011483 _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 '1D 1H' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_Bruker . . . . . . . . . . . . . . . . bmse011483 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory 'NMR experiment directory' nmr/1 . bmse011483 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/1/pdata/1/ . bmse011483 1 1 multiplet.txt text 'Peak list' nmr/1/pdata/1/ . bmse011483 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/1/pdata/1/ . bmse011483 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set _Chem_shift_reference.Entry_ID bmse011483 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse011483 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H _Spectral_peak_list.Entry_ID bmse011483 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details 'F1: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . 600.1728185 H 1 'Full H' . . 12.0157698570257 ppm . . . . . . bmse011483 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin . . bmse011483 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Type _Peak.Restraint _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 . . . . bmse011483 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Details _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 2.6028 . . . . . . . DMSO bmse011483 1 stop_ loop_ _Peak_coupling.ID _Peak_coupling.Peak_ID _Peak_coupling.Spectral_dim_ID _Peak_coupling.Multiplet_component_ID _Peak_coupling.Type _Peak_coupling.Coupling_val _Peak_coupling.Coupling_val_err _Peak_coupling.Strong_coupling_effect_val _Peak_coupling.Strong_coupling_effect_val_err _Peak_coupling.Intensity_val _Peak_coupling.Intensity_val_err _Peak_coupling.Partner_coupling_peak_ID _Peak_coupling.Entry_ID _Peak_coupling.Spectral_peak_list_ID 1 1 1 . . 2.0082 . . . . . . bmse011483 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse011483 1 2 . . . bmse011483 1 3 . . . bmse011483 1 4 . . . bmse011483 1 5 . . . bmse011483 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 2.5961 . . . . . . . bmse011483 1 2 . 1 2.6000 . . . . . . . bmse011483 1 3 . 1 2.6027 . . . . . . . bmse011483 1 4 . 1 2.6055 . . . . . . . bmse011483 1 5 . 1 2.6095 . . . . . . . bmse011483 1 stop_ save_