data_bmse011668 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011668 _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.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.DOI 10.12018/bmse011668 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011668 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Sridhar Sreeramulu S. . bmse011668 2 Christian Richter C. . bmse011668 3 Till Kuehn T. . bmse011668 4 Kamal Azzaoui K. . bmse011668 5 Marcel Blommers M. J.J. bmse011668 6 Rebecca 'Del Conte' R. . bmse011668 7 Marco Fragai M. . bmse011668 8 Nils Trieloff N. . bmse011668 9 Peter Schmieder P. . bmse011668 10 Marc Nazare M. . bmse011668 11 Edgar Specker E. . bmse011668 12 Vladimir Ivanov V. . bmse011668 13 Hartmut Oschkinat H. . bmse011668 14 Lucia Banci L. . bmse011668 15 Harald Schwalbe H. . bmse011668 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011668 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011668 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 11 bmse011668 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 . bmse011668 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011668.sdf sdf na 'Structure Definition File' bmse011668 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011668 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.DOI 10.1007/s10858-020-00327-9 _Citation.Title ; NMR quality control of fragment libraries for screening ; _Citation.Status published _Citation.Type 'open access' _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Year 2020 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sridhar Sreeramulu S. . bmse011668 1 2 Christian Richter C. . bmse011668 1 3 Till Kuehn T. . bmse011668 1 4 Kamal Azzaoui K. . bmse011668 1 5 Marcel Blommers M. J.J. bmse011668 1 6 Rebecca 'Del Conte' R. . bmse011668 1 7 Marco Fragai M. . bmse011668 1 8 Nils Trieloff N. . bmse011668 1 9 Peter Schmieder P. . bmse011668 1 10 Marc Nazare M. . bmse011668 1 11 Edgar Specker E. . bmse011668 1 12 Vladimir Ivanov V. . bmse011668 1 13 Hartmut Oschkinat H. . bmse011668 1 14 Lucia Banci L. . bmse011668 1 15 Harald Schwalbe H. . bmse011668 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011668 _Assembly.ID 1 _Assembly.Name [4-(2-methylpropoxy)phenyl]-pyrrolidin-1-ylmethanone _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state na loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Z31480458 1 $entity_1 yes native no no bmse011668 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_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 Z31480458 C1 C bmse011668 1 2 1 1 1 1 Z31480458 C2 C bmse011668 1 3 1 1 1 1 Z31480458 C3 C bmse011668 1 4 1 1 1 1 Z31480458 C4 C bmse011668 1 5 1 1 1 1 Z31480458 C5 C bmse011668 1 6 1 1 1 1 Z31480458 C6 C bmse011668 1 7 1 1 1 1 Z31480458 C7 C bmse011668 1 8 1 1 1 1 Z31480458 C8 C bmse011668 1 9 1 1 1 1 Z31480458 C9 C bmse011668 1 10 1 1 1 1 Z31480458 C10 C bmse011668 1 11 1 1 1 1 Z31480458 C11 C bmse011668 1 12 1 1 1 1 Z31480458 C12 C bmse011668 1 13 1 1 1 1 Z31480458 C13 C bmse011668 1 14 1 1 1 1 Z31480458 C14 C bmse011668 1 15 1 1 1 1 Z31480458 C15 C bmse011668 1 16 1 1 1 1 Z31480458 N16 N bmse011668 1 17 1 1 1 1 Z31480458 O17 O bmse011668 1 18 1 1 1 1 Z31480458 O18 O bmse011668 1 19 1 1 1 1 Z31480458 H19 H bmse011668 1 20 1 1 1 1 Z31480458 H20 H bmse011668 1 21 1 1 1 1 Z31480458 H21 H bmse011668 1 22 1 1 1 1 Z31480458 H22 H bmse011668 1 23 1 1 1 1 Z31480458 H23 H bmse011668 1 24 1 1 1 1 Z31480458 H24 H bmse011668 1 25 1 1 1 1 Z31480458 H25 H bmse011668 1 26 1 1 1 1 Z31480458 H26 H bmse011668 1 27 1 1 1 1 Z31480458 H27 H bmse011668 1 28 1 1 1 1 Z31480458 H28 H bmse011668 1 29 1 1 1 1 Z31480458 H29 H bmse011668 1 30 1 1 1 1 Z31480458 H30 H bmse011668 1 31 1 1 1 1 Z31480458 H31 H bmse011668 1 32 1 1 1 1 Z31480458 H32 H bmse011668 1 33 1 1 1 1 Z31480458 H33 H bmse011668 1 34 1 1 1 1 Z31480458 H34 H bmse011668 1 35 1 1 1 1 Z31480458 H35 H bmse011668 1 36 1 1 1 1 Z31480458 H36 H bmse011668 1 37 1 1 1 1 Z31480458 H37 H bmse011668 1 38 1 1 1 1 Z31480458 H38 H bmse011668 1 39 1 1 1 1 Z31480458 H39 H bmse011668 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011668 _Entity.ID 1 _Entity.Name [4-(2-methylpropoxy)phenyl]-pyrrolidin-1-ylmethanone _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z31480458 _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.Formula_weight 247.33273999999977 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 Z31480458 $chem_comp_1 bmse011668 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 bmse011668 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _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.Superkingdom _Entity_natural_src.Genus _Entity_natural_src.Species _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 bmse011668 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 bmse011668 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 'chemical synthesis' bmse011668 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 bmse011668 _Chem_comp.ID Z31480458 _Chem_comp.Provenance iNEXT _Chem_comp.Name [4-(2-methylpropoxy)phenyl]-pyrrolidin-1-ylmethanone _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 39 _Chem_comp.Number_atoms_nh 18 _Chem_comp.InChI_code InChI=1S/C15H21NO2/c1-12(2)11-18-14-7-5-13(6-8-14)15(17)16-9-3-4-10-16/h5-8,12H,3-4,9-11H2,1-2H3 _Chem_comp.Synonyms P7_D12 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C15H21NO2 _Chem_comp.Formula_weight 247.33273999999977 _Chem_comp.Formula_mono_iso_wt_nat 247.157228917 _Chem_comp.Formula_mono_iso_wt_13C 262.2075514870003 _Chem_comp.Formula_mono_iso_wt_15N 248.15426381 _Chem_comp.Formula_mono_iso_wt_13C_15N 263.2045863800003 _Chem_comp.Image_file_name bmse011668.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011668.sdf _Chem_comp.Struct_file_format sdf 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(C1=CC=C(OCC(C)C)C=C1)N2CCCC2 SMILES Bruker_TopSpin_FBS na bmse011668 Z31480458 CC(C)COc1ccc(C(=O)N2CCCC2)cc1 SMILES_CANONICAL RDKit 2017.09.3 bmse011668 Z31480458 CC(C)COc1ccc(C(=O)N2CCCC2)cc1 SMILES_ISOMERIC RDKit 2017.09.3 bmse011668 Z31480458 CC(C)COc1ccc(C(=O)N2CCCC2)cc1 SMILES RDKit 2017.09.3 bmse011668 Z31480458 CC(COc1ccc(cc1)C(=O)N1CCCC1)C SMILES_CANONICAL OpenBabel 2.3.2 bmse011668 Z31480458 CC(COc1ccc(cc1)C(=O)N1CCCC1)C SMILES OpenBabel 2.3.2 bmse011668 Z31480458 InChI=1S/C15H21NO2/c1-12(2)11-18-14-7-5-13(6-8-14)15(17)16-9-3-4-10-16/h5-8,12H,3-4,9-11H2,1-2H3 InChI OpenBabel 2.3.2 bmse011668 Z31480458 DBLYAHVDVFVLKJ-UHFFFAOYSA-N InChI_KEY OpenBabel 2.3.2 bmse011668 Z31480458 InChI=1S/C15H21NO2/c1-12(2)11-18-14-7-5-13(6-8-14)15(17)16-9-3-4-10-16/h5-8,12H,3-4,9-11H2,1-2H3 InChI ALATIS na bmse011668 Z31480458 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 [4-(2-methylpropoxy)phenyl]-pyrrolidin-1-ylmethanone 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse011668 Z31480458 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C N 0 no 1 bmse011668 Z31480458 C2 C N 0 no 2 bmse011668 Z31480458 C3 C N 0 no 3 bmse011668 Z31480458 C4 C N 0 no 4 bmse011668 Z31480458 C5 C N 0 yes 5 bmse011668 Z31480458 C6 C N 0 yes 6 bmse011668 Z31480458 C7 C N 0 yes 7 bmse011668 Z31480458 C8 C N 0 yes 8 bmse011668 Z31480458 C9 C N 0 no 9 bmse011668 Z31480458 C10 C N 0 no 10 bmse011668 Z31480458 C11 C N 0 no 11 bmse011668 Z31480458 C12 C N 0 no 12 bmse011668 Z31480458 C13 C N 0 yes 13 bmse011668 Z31480458 C14 C N 0 yes 14 bmse011668 Z31480458 C15 C N 0 no 15 bmse011668 Z31480458 N16 N N 0 no 16 bmse011668 Z31480458 O17 O N 0 no 17 bmse011668 Z31480458 O18 O N 0 no 18 bmse011668 Z31480458 H19 H N 0 no 19 bmse011668 Z31480458 H20 H N 0 no 20 bmse011668 Z31480458 H21 H N 0 no 21 bmse011668 Z31480458 H22 H N 0 no 22 bmse011668 Z31480458 H23 H N 0 no 23 bmse011668 Z31480458 H24 H N 0 no 24 bmse011668 Z31480458 H25 H N 0 no 25 bmse011668 Z31480458 H26 H N 0 no 26 bmse011668 Z31480458 H27 H N 0 no 27 bmse011668 Z31480458 H28 H N 0 no 28 bmse011668 Z31480458 H29 H N 0 no 29 bmse011668 Z31480458 H30 H N 0 no 30 bmse011668 Z31480458 H31 H N 0 no 31 bmse011668 Z31480458 H32 H N 0 no 32 bmse011668 Z31480458 H33 H N 0 no 33 bmse011668 Z31480458 H34 H N 0 no 34 bmse011668 Z31480458 H35 H N 0 no 35 bmse011668 Z31480458 H36 H N 0 no 36 bmse011668 Z31480458 H37 H N 0 no 37 bmse011668 Z31480458 H38 H N 0 no 38 bmse011668 Z31480458 H39 H N 0 no 39 bmse011668 Z31480458 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 bmse011668 Z31480458 author C18 C2 bmse011668 Z31480458 author C15 C3 bmse011668 Z31480458 author C16 C4 bmse011668 Z31480458 author C5 C5 bmse011668 Z31480458 author C6 C6 bmse011668 Z31480458 author C9 C7 bmse011668 Z31480458 author C10 C8 bmse011668 Z31480458 author C13 C9 bmse011668 Z31480458 author C12 C10 bmse011668 Z31480458 author C11 C11 bmse011668 Z31480458 author C14 C12 bmse011668 Z31480458 author C3 C13 bmse011668 Z31480458 author C8 C14 bmse011668 Z31480458 author C1 C15 bmse011668 Z31480458 author N2 N16 bmse011668 Z31480458 author O4 O17 bmse011668 Z31480458 author O7 O18 bmse011668 Z31480458 author H35 H19 bmse011668 Z31480458 author H36 H20 bmse011668 Z31480458 author H34 H21 bmse011668 Z31480458 author H39 H22 bmse011668 Z31480458 author H37 H23 bmse011668 Z31480458 author H38 H24 bmse011668 Z31480458 author H30 H25 bmse011668 Z31480458 author H31 H26 bmse011668 Z31480458 author H32 H27 bmse011668 Z31480458 author H33 H28 bmse011668 Z31480458 author H19 H29 bmse011668 Z31480458 author H20 H30 bmse011668 Z31480458 author H21 H31 bmse011668 Z31480458 author H22 H32 bmse011668 Z31480458 author H27 H33 bmse011668 Z31480458 author H28 H34 bmse011668 Z31480458 author H25 H35 bmse011668 Z31480458 author H26 H36 bmse011668 Z31480458 author H23 H37 bmse011668 Z31480458 author H24 H38 bmse011668 Z31480458 author H29 H39 bmse011668 Z31480458 ALATIS C1 C1 bmse011668 Z31480458 ALATIS C2 C2 bmse011668 Z31480458 ALATIS C3 C3 bmse011668 Z31480458 ALATIS C4 C4 bmse011668 Z31480458 ALATIS C5 C5 bmse011668 Z31480458 ALATIS C6 C6 bmse011668 Z31480458 ALATIS C7 C7 bmse011668 Z31480458 ALATIS C8 C8 bmse011668 Z31480458 ALATIS C9 C9 bmse011668 Z31480458 ALATIS C10 C10 bmse011668 Z31480458 ALATIS C11 C11 bmse011668 Z31480458 ALATIS C12 C12 bmse011668 Z31480458 ALATIS C13 C13 bmse011668 Z31480458 ALATIS C14 C14 bmse011668 Z31480458 ALATIS C15 C15 bmse011668 Z31480458 ALATIS N16 N16 bmse011668 Z31480458 ALATIS O17 O17 bmse011668 Z31480458 ALATIS O18 O18 bmse011668 Z31480458 ALATIS H19 H19 bmse011668 Z31480458 ALATIS H20 H20 bmse011668 Z31480458 ALATIS H21 H21 bmse011668 Z31480458 ALATIS H22 H22 bmse011668 Z31480458 ALATIS H23 H23 bmse011668 Z31480458 ALATIS H24 H24 bmse011668 Z31480458 ALATIS H25 H25 bmse011668 Z31480458 ALATIS H26 H26 bmse011668 Z31480458 ALATIS H27 H27 bmse011668 Z31480458 ALATIS H28 H28 bmse011668 Z31480458 ALATIS H29 H29 bmse011668 Z31480458 ALATIS H30 H30 bmse011668 Z31480458 ALATIS H31 H31 bmse011668 Z31480458 ALATIS H32 H32 bmse011668 Z31480458 ALATIS H33 H33 bmse011668 Z31480458 ALATIS H34 H34 bmse011668 Z31480458 ALATIS H35 H35 bmse011668 Z31480458 ALATIS H36 H36 bmse011668 Z31480458 ALATIS H37 H37 bmse011668 Z31480458 ALATIS H38 H38 bmse011668 Z31480458 ALATIS H39 H39 bmse011668 Z31480458 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent AROM C5 C13 yes N 1 bmse011668 Z31480458 2 covalent AROM C6 C13 yes N 2 bmse011668 Z31480458 3 covalent AROM C7 C5 yes N 3 bmse011668 Z31480458 4 covalent AROM C8 C6 yes N 4 bmse011668 Z31480458 5 covalent AROM C8 C14 yes N 5 bmse011668 Z31480458 6 covalent AROM C14 C7 yes N 6 bmse011668 Z31480458 7 carbonyl DOUB O17 C15 no N 7 bmse011668 Z31480458 8 covalent SING C1 C12 no N 8 bmse011668 Z31480458 9 covalent SING C1 H19 no N 9 bmse011668 Z31480458 10 covalent SING C1 H20 no N 10 bmse011668 Z31480458 11 covalent SING C1 H21 no N 11 bmse011668 Z31480458 12 covalent SING C2 C12 no N 12 bmse011668 Z31480458 13 covalent SING C2 H22 no N 13 bmse011668 Z31480458 14 covalent SING C2 H23 no N 14 bmse011668 Z31480458 15 covalent SING C2 H24 no N 15 bmse011668 Z31480458 16 covalent SING C3 C4 no N 16 bmse011668 Z31480458 17 covalent SING C3 C9 no N 17 bmse011668 Z31480458 18 covalent SING C3 H25 no N 18 bmse011668 Z31480458 19 covalent SING C3 H26 no N 19 bmse011668 Z31480458 20 covalent SING C4 C10 no N 20 bmse011668 Z31480458 21 covalent SING C4 H27 no N 21 bmse011668 Z31480458 22 covalent SING C4 H28 no N 22 bmse011668 Z31480458 23 covalent SING C5 H29 no N 23 bmse011668 Z31480458 24 covalent SING C6 H30 no N 24 bmse011668 Z31480458 25 covalent SING C7 H31 no N 25 bmse011668 Z31480458 26 covalent SING C8 H32 no N 26 bmse011668 Z31480458 27 covalent SING C9 N16 no N 27 bmse011668 Z31480458 28 covalent SING C9 H33 no N 28 bmse011668 Z31480458 29 covalent SING C9 H34 no N 29 bmse011668 Z31480458 30 covalent SING C10 N16 no N 30 bmse011668 Z31480458 31 covalent SING C10 H35 no N 31 bmse011668 Z31480458 32 covalent SING C10 H36 no N 32 bmse011668 Z31480458 33 covalent SING C11 O18 no N 33 bmse011668 Z31480458 34 covalent SING C11 H37 no N 34 bmse011668 Z31480458 35 covalent SING C11 H38 no N 35 bmse011668 Z31480458 36 covalent SING C12 C11 no N 36 bmse011668 Z31480458 37 covalent SING C12 H39 no N 37 bmse011668 Z31480458 38 covalent SING C13 C15 no N 38 bmse011668 Z31480458 39 amide SING N16 C15 no N 39 bmse011668 Z31480458 40 covalent SING O18 C14 no N 40 bmse011668 Z31480458 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011668 _Sample.ID 1 _Sample.Type solution 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Z31480458 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011668 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011668 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011668 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011668 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011668 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011668 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011668 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 bmse011668 _Sample_condition_list.ID 1 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 bmse011668 1 pressure 1 . atm bmse011668 1 temperature 298 0.1 K bmse011668 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011668 _Software.ID 1 _Software.Name TopSpin _Software.Version 4.0.3 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/ bmse011668 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011668 1 'peak picking' bmse011668 1 processing bmse011668 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 bmse011668 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 bmse011668 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $spectrometer_Bruker bmse011668 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory 'NMR experiment directory' nmr/set01/ bmse011668 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011668 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011668 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011668 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011668 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 bmse011668 _Chem_shift_reference.ID 1 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.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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' ppm 0.0 internal direct 1.0 bmse011668 1 stop_ save_ ######################### # 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 bmse011668 _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.Number_of_spectral_dimensions 1 _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 600.1728185 H 1 'Full H' 12.0157698570257 ppm bmse011668 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse011668 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011668 1 2 bmse011668 1 3 bmse011668 1 4 bmse011668 1 5 bmse011668 1 6 bmse011668 1 7 bmse011668 1 8 bmse011668 1 9 bmse011668 1 10 bmse011668 1 11 bmse011668 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Details _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 2.6027 DMSO bmse011668 1 2 1 4.6500 SUP bmse011668 1 3 1 3.4687 13_t bmse011668 1 4 1 3.4093 12_t bmse011668 1 5 1 6.9919 9,10_m bmse011668 1 6 1 3.8162 11_d_Q2 bmse011668 1 7 1 1.7842 16_quint bmse011668 1 8 1 0.9201 17,18_d bmse011668 1 9 1 1.9925 14_m_Q1 bmse011668 1 10 1 7.4236 5,6_m_Q3 bmse011668 1 11 1 1.8931 15_quint bmse011668 1 stop_ loop_ _Peak_coupling.ID _Peak_coupling.Peak_ID _Peak_coupling.Spectral_dim_ID _Peak_coupling.Coupling_val _Peak_coupling.Entry_ID _Peak_coupling.Spectral_peak_list_ID 1 1 1 1.8156 bmse011668 1 2 2 1 0.0000 bmse011668 1 3 3 1 7.1526 bmse011668 1 4 4 1 6.7124 bmse011668 1 5 5 1 2.8610 bmse011668 1 6 6 1 6.7124 bmse011668 1 7 7 1 6.7399 bmse011668 1 8 8 1 6.8224 bmse011668 1 9 9 1 6.7491 bmse011668 1 10 10 1 2.8610 bmse011668 1 11 11 1 6.9050 bmse011668 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011668 1 2 bmse011668 1 3 bmse011668 1 4 bmse011668 1 5 bmse011668 1 6 bmse011668 1 7 bmse011668 1 8 bmse011668 1 9 bmse011668 1 10 bmse011668 1 11 bmse011668 1 12 bmse011668 1 13 bmse011668 1 14 bmse011668 1 15 bmse011668 1 16 bmse011668 1 17 bmse011668 1 18 bmse011668 1 19 bmse011668 1 20 bmse011668 1 21 bmse011668 1 22 bmse011668 1 23 bmse011668 1 24 bmse011668 1 25 bmse011668 1 26 bmse011668 1 27 bmse011668 1 28 bmse011668 1 29 bmse011668 1 30 bmse011668 1 31 bmse011668 1 32 bmse011668 1 33 bmse011668 1 34 bmse011668 1 35 bmse011668 1 36 bmse011668 1 37 bmse011668 1 38 bmse011668 1 39 bmse011668 1 40 bmse011668 1 41 bmse011668 1 42 bmse011668 1 43 bmse011668 1 44 bmse011668 1 45 bmse011668 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 2.5967 bmse011668 1 2 1 2.5998 bmse011668 1 3 1 2.6027 bmse011668 1 4 1 2.6058 bmse011668 1 5 1 2.6088 bmse011668 1 6 1 4.6500 bmse011668 1 7 1 3.4567 bmse011668 1 8 1 3.4687 bmse011668 1 9 1 3.4806 bmse011668 1 10 1 3.3981 bmse011668 1 11 1 3.4093 bmse011668 1 12 1 3.4204 bmse011668 1 13 1 6.9799 bmse011668 1 14 1 6.9845 bmse011668 1 15 1 6.9880 bmse011668 1 16 1 6.9957 bmse011668 1 17 1 6.9992 bmse011668 1 18 1 7.0038 bmse011668 1 19 1 3.8106 bmse011668 1 20 1 3.8218 bmse011668 1 21 1 1.7617 bmse011668 1 22 1 1.7731 bmse011668 1 23 1 1.7843 bmse011668 1 24 1 1.7954 bmse011668 1 25 1 1.8066 bmse011668 1 26 1 0.9145 bmse011668 1 27 1 0.9258 bmse011668 1 28 1 2.0263 bmse011668 1 29 1 2.0149 bmse011668 1 30 1 2.0037 bmse011668 1 31 1 1.9925 bmse011668 1 32 1 1.9813 bmse011668 1 33 1 1.9702 bmse011668 1 34 1 1.9588 bmse011668 1 35 1 7.4117 bmse011668 1 36 1 7.4163 bmse011668 1 37 1 7.4200 bmse011668 1 38 1 7.4275 bmse011668 1 39 1 7.4310 bmse011668 1 40 1 7.4356 bmse011668 1 41 1 1.8701 bmse011668 1 42 1 1.8812 bmse011668 1 43 1 1.8932 bmse011668 1 44 1 1.9047 bmse011668 1 45 1 1.9161 bmse011668 1 stop_ save_