data_bmse011010 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011010 _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/bmse011010 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011010 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. . bmse011010 2 Christian Richter C. . bmse011010 3 Till Kuehn T. . bmse011010 4 Kamal Azzaoui K. . bmse011010 5 Marcel Blommers M. J.J. bmse011010 6 Rebecca 'Del Conte' R. . bmse011010 7 Marco Fragai M. . bmse011010 8 Nils Trieloff N. . bmse011010 9 Peter Schmieder P. . bmse011010 10 Marc Nazare M. . bmse011010 11 Edgar Specker E. . bmse011010 12 Vladimir Ivanov V. . bmse011010 13 Hartmut Oschkinat H. . bmse011010 14 Lucia Banci L. . bmse011010 15 Harald Schwalbe H. . bmse011010 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011010 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011010 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 7 bmse011010 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 . bmse011010 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011010.sdf sdf na 'Structure Definition File' bmse011010 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011010 _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. . bmse011010 1 2 Christian Richter C. . bmse011010 1 3 Till Kuehn T. . bmse011010 1 4 Kamal Azzaoui K. . bmse011010 1 5 Marcel Blommers M. J.J. bmse011010 1 6 Rebecca 'Del Conte' R. . bmse011010 1 7 Marco Fragai M. . bmse011010 1 8 Nils Trieloff N. . bmse011010 1 9 Peter Schmieder P. . bmse011010 1 10 Marc Nazare M. . bmse011010 1 11 Edgar Specker E. . bmse011010 1 12 Vladimir Ivanov V. . bmse011010 1 13 Hartmut Oschkinat H. . bmse011010 1 14 Lucia Banci L. . bmse011010 1 15 Harald Schwalbe H. . bmse011010 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011010 _Assembly.ID 1 _Assembly.Name N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide _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 Z111716368 1 $entity_1 yes native no no bmse011010 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 Z111716368 C1 C bmse011010 1 2 1 1 1 1 Z111716368 C2 C bmse011010 1 3 1 1 1 1 Z111716368 C3 C bmse011010 1 4 1 1 1 1 Z111716368 C4 C bmse011010 1 5 1 1 1 1 Z111716368 C5 C bmse011010 1 6 1 1 1 1 Z111716368 C6 C bmse011010 1 7 1 1 1 1 Z111716368 C7 C bmse011010 1 8 1 1 1 1 Z111716368 C8 C bmse011010 1 9 1 1 1 1 Z111716368 C9 C bmse011010 1 10 1 1 1 1 Z111716368 C10 C bmse011010 1 11 1 1 1 1 Z111716368 C11 C bmse011010 1 12 1 1 1 1 Z111716368 C12 C bmse011010 1 13 1 1 1 1 Z111716368 C13 C bmse011010 1 14 1 1 1 1 Z111716368 C14 C bmse011010 1 15 1 1 1 1 Z111716368 N15 N bmse011010 1 16 1 1 1 1 Z111716368 N16 N bmse011010 1 17 1 1 1 1 Z111716368 N17 N bmse011010 1 18 1 1 1 1 Z111716368 O18 O bmse011010 1 19 1 1 1 1 Z111716368 H19 H bmse011010 1 20 1 1 1 1 Z111716368 H20 H bmse011010 1 21 1 1 1 1 Z111716368 H21 H bmse011010 1 22 1 1 1 1 Z111716368 H22 H bmse011010 1 23 1 1 1 1 Z111716368 H23 H bmse011010 1 24 1 1 1 1 Z111716368 H24 H bmse011010 1 25 1 1 1 1 Z111716368 H25 H bmse011010 1 26 1 1 1 1 Z111716368 H26 H bmse011010 1 27 1 1 1 1 Z111716368 H27 H bmse011010 1 28 1 1 1 1 Z111716368 H28 H bmse011010 1 29 1 1 1 1 Z111716368 H29 H bmse011010 1 30 1 1 1 1 Z111716368 H30 H bmse011010 1 31 1 1 1 1 Z111716368 H31 H bmse011010 1 32 1 1 1 1 Z111716368 H32 H bmse011010 1 33 1 1 1 1 Z111716368 H33 H bmse011010 1 34 1 1 1 1 Z111716368 H34 H bmse011010 1 35 1 1 1 1 Z111716368 H35 H bmse011010 1 36 1 1 1 1 Z111716368 H36 H bmse011010 1 37 1 1 1 1 Z111716368 H37 H bmse011010 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011010 _Entity.ID 1 _Entity.Name N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z111716368 _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 245.3201599999998 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 Z111716368 $chem_comp_1 bmse011010 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 bmse011010 _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 bmse011010 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 bmse011010 _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' bmse011010 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 bmse011010 _Chem_comp.ID Z111716368 _Chem_comp.Provenance iNEXT _Chem_comp.Name N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 18 _Chem_comp.InChI_code InChI=1S/C14H19N3O/c1-14(2,3)13(18)15-9-8-12-16-10-6-4-5-7-11(10)17-12/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17) _Chem_comp.Synonyms P1_B02 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C14H19N3O _Chem_comp.Formula_weight 245.3201599999998 _Chem_comp.Formula_mono_iso_wt_nat 245.152812243 _Chem_comp.Formula_mono_iso_wt_13C 259.1997799750002 _Chem_comp.Formula_mono_iso_wt_15N 248.14391692200002 _Chem_comp.Formula_mono_iso_wt_13C_15N 262.1908846540003 _Chem_comp.Image_file_name bmse011010.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011010.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(NCCC1=NC=2C=CC=CC2N1)C(C)(C)C SMILES Bruker_TopSpin_FBS na bmse011010 Z111716368 CC(C)(C)C(=O)NCCc1nc2ccccc2[nH]1 SMILES_CANONICAL RDKit 2017.09.3 bmse011010 Z111716368 CC(C)(C)C(=O)NCCc1nc2ccccc2[nH]1 SMILES_ISOMERIC RDKit 2017.09.3 bmse011010 Z111716368 CC(C)(C)C(=O)NCCc1nc2ccccc2[nH]1 SMILES RDKit 2017.09.3 bmse011010 Z111716368 O=C(C(C)(C)C)NCCc1nc2c([nH]1)cccc2 SMILES_CANONICAL OpenBabel 2.3.2 bmse011010 Z111716368 O=C(C(C)(C)C)NCCc1nc2c([nH]1)cccc2 SMILES OpenBabel 2.3.2 bmse011010 Z111716368 InChI=1S/C14H19N3O/c1-14(2,3)13(18)15-9-8-12-16-10-6-4-5-7-11(10)17-12/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17) InChI OpenBabel 2.3.2 bmse011010 Z111716368 UNNWFVAPBAIWDQ-UHFFFAOYSA-N InChI_KEY OpenBabel 2.3.2 bmse011010 Z111716368 InChI=1S/C14H19N3O/c1-14(2,3)13(18)15-9-8-12-16-10-6-4-5-7-11(10)17-12/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17) InChI ALATIS na bmse011010 Z111716368 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 bmse011010 Z111716368 C2 C N 0 no 2 bmse011010 Z111716368 C3 C N 0 no 3 bmse011010 Z111716368 C4 C N 0 yes 4 bmse011010 Z111716368 C5 C N 0 yes 5 bmse011010 Z111716368 C6 C N 0 yes 6 bmse011010 Z111716368 C7 C N 0 yes 7 bmse011010 Z111716368 C8 C N 0 no 8 bmse011010 Z111716368 C9 C N 0 no 9 bmse011010 Z111716368 C10 C N 0 yes 10 bmse011010 Z111716368 C11 C N 0 yes 11 bmse011010 Z111716368 C12 C N 0 yes 12 bmse011010 Z111716368 C13 C N 0 no 13 bmse011010 Z111716368 C14 C N 0 no 14 bmse011010 Z111716368 N15 N N 0 no 15 bmse011010 Z111716368 N16 N N 0 yes 16 bmse011010 Z111716368 N17 N N 0 yes 17 bmse011010 Z111716368 O18 O N 0 no 18 bmse011010 Z111716368 H19 H N 0 no 19 bmse011010 Z111716368 H20 H N 0 no 20 bmse011010 Z111716368 H21 H N 0 no 21 bmse011010 Z111716368 H22 H N 0 no 22 bmse011010 Z111716368 H23 H N 0 no 23 bmse011010 Z111716368 H24 H N 0 no 24 bmse011010 Z111716368 H25 H N 0 no 25 bmse011010 Z111716368 H26 H N 0 no 26 bmse011010 Z111716368 H27 H N 0 no 27 bmse011010 Z111716368 H28 H N 0 no 28 bmse011010 Z111716368 H29 H N 0 no 29 bmse011010 Z111716368 H30 H N 0 no 30 bmse011010 Z111716368 H31 H N 0 no 31 bmse011010 Z111716368 H32 H N 0 no 32 bmse011010 Z111716368 H33 H N 0 no 33 bmse011010 Z111716368 H34 H N 0 no 34 bmse011010 Z111716368 H35 H N 0 no 35 bmse011010 Z111716368 H36 H N 0 no 36 bmse011010 Z111716368 H37 H N 0 no 37 bmse011010 Z111716368 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C14 C1 bmse011010 Z111716368 author C15 C2 bmse011010 Z111716368 author C16 C3 bmse011010 Z111716368 author C17 C4 bmse011010 Z111716368 author C18 C5 bmse011010 Z111716368 author C13 C6 bmse011010 Z111716368 author C12 C7 bmse011010 Z111716368 author C8 C8 bmse011010 Z111716368 author C11 C9 bmse011010 Z111716368 author C6 C10 bmse011010 Z111716368 author C4 C11 bmse011010 Z111716368 author C2 C12 bmse011010 Z111716368 author C5 C13 bmse011010 Z111716368 author C7 C14 bmse011010 Z111716368 author N10 N15 bmse011010 Z111716368 author N3 N16 bmse011010 Z111716368 author N1 N17 bmse011010 Z111716368 author O9 O18 bmse011010 Z111716368 author H27 H19 bmse011010 Z111716368 author H28 H20 bmse011010 Z111716368 author H29 H21 bmse011010 Z111716368 author H31 H22 bmse011010 Z111716368 author H30 H23 bmse011010 Z111716368 author H32 H24 bmse011010 Z111716368 author H35 H25 bmse011010 Z111716368 author H33 H26 bmse011010 Z111716368 author H34 H27 bmse011010 Z111716368 author H36 H28 bmse011010 Z111716368 author H37 H29 bmse011010 Z111716368 author H26 H30 bmse011010 Z111716368 author H25 H31 bmse011010 Z111716368 author H20 H32 bmse011010 Z111716368 author H21 H33 bmse011010 Z111716368 author H23 H34 bmse011010 Z111716368 author H24 H35 bmse011010 Z111716368 author H22 H36 bmse011010 Z111716368 author H19 H37 bmse011010 Z111716368 ALATIS C1 C1 bmse011010 Z111716368 ALATIS C2 C2 bmse011010 Z111716368 ALATIS C3 C3 bmse011010 Z111716368 ALATIS C4 C4 bmse011010 Z111716368 ALATIS C5 C5 bmse011010 Z111716368 ALATIS C6 C6 bmse011010 Z111716368 ALATIS C7 C7 bmse011010 Z111716368 ALATIS C8 C8 bmse011010 Z111716368 ALATIS C9 C9 bmse011010 Z111716368 ALATIS C10 C10 bmse011010 Z111716368 ALATIS C11 C11 bmse011010 Z111716368 ALATIS C12 C12 bmse011010 Z111716368 ALATIS C13 C13 bmse011010 Z111716368 ALATIS C14 C14 bmse011010 Z111716368 ALATIS N15 N15 bmse011010 Z111716368 ALATIS N16 N16 bmse011010 Z111716368 ALATIS N17 N17 bmse011010 Z111716368 ALATIS O18 O18 bmse011010 Z111716368 ALATIS H19 H19 bmse011010 Z111716368 ALATIS H20 H20 bmse011010 Z111716368 ALATIS H21 H21 bmse011010 Z111716368 ALATIS H22 H22 bmse011010 Z111716368 ALATIS H23 H23 bmse011010 Z111716368 ALATIS H24 H24 bmse011010 Z111716368 ALATIS H25 H25 bmse011010 Z111716368 ALATIS H26 H26 bmse011010 Z111716368 ALATIS H27 H27 bmse011010 Z111716368 ALATIS H28 H28 bmse011010 Z111716368 ALATIS H29 H29 bmse011010 Z111716368 ALATIS H30 H30 bmse011010 Z111716368 ALATIS H31 H31 bmse011010 Z111716368 ALATIS H32 H32 bmse011010 Z111716368 ALATIS H33 H33 bmse011010 Z111716368 ALATIS H34 H34 bmse011010 Z111716368 ALATIS H35 H35 bmse011010 Z111716368 ALATIS H36 H36 bmse011010 Z111716368 ALATIS H37 H37 bmse011010 Z111716368 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 C4 C5 yes N 1 bmse011010 Z111716368 2 covalent AROM C4 C6 yes N 2 bmse011010 Z111716368 3 covalent AROM C5 C7 yes N 3 bmse011010 Z111716368 4 covalent AROM C6 C10 yes N 4 bmse011010 Z111716368 5 covalent AROM C7 C11 yes N 5 bmse011010 Z111716368 6 covalent AROM C10 C11 yes N 6 bmse011010 Z111716368 7 covalent AROM C11 N17 yes N 7 bmse011010 Z111716368 8 covalent AROM C12 N17 yes N 8 bmse011010 Z111716368 9 covalent AROM N16 C10 yes N 9 bmse011010 Z111716368 10 covalent AROM N16 C12 yes N 10 bmse011010 Z111716368 11 carbonyl DOUB O18 C13 no N 11 bmse011010 Z111716368 12 covalent SING C1 C14 no N 12 bmse011010 Z111716368 13 covalent SING C1 H19 no N 13 bmse011010 Z111716368 14 covalent SING C1 H20 no N 14 bmse011010 Z111716368 15 covalent SING C1 H21 no N 15 bmse011010 Z111716368 16 covalent SING C2 C14 no N 16 bmse011010 Z111716368 17 covalent SING C2 H22 no N 17 bmse011010 Z111716368 18 covalent SING C2 H23 no N 18 bmse011010 Z111716368 19 covalent SING C2 H24 no N 19 bmse011010 Z111716368 20 covalent SING C3 C14 no N 20 bmse011010 Z111716368 21 covalent SING C3 H25 no N 21 bmse011010 Z111716368 22 covalent SING C3 H26 no N 22 bmse011010 Z111716368 23 covalent SING C3 H27 no N 23 bmse011010 Z111716368 24 covalent SING C4 H28 no N 24 bmse011010 Z111716368 25 covalent SING C5 H29 no N 25 bmse011010 Z111716368 26 covalent SING C6 H30 no N 26 bmse011010 Z111716368 27 covalent SING C7 H31 no N 27 bmse011010 Z111716368 28 covalent SING C8 C12 no N 28 bmse011010 Z111716368 29 covalent SING C8 H32 no N 29 bmse011010 Z111716368 30 covalent SING C8 H33 no N 30 bmse011010 Z111716368 31 covalent SING C9 C8 no N 31 bmse011010 Z111716368 32 covalent SING C9 H34 no N 32 bmse011010 Z111716368 33 covalent SING C9 H35 no N 33 bmse011010 Z111716368 34 amide SING C13 N15 no N 34 bmse011010 Z111716368 35 covalent SING C14 C13 no N 35 bmse011010 Z111716368 36 covalent SING N15 C9 no N 36 bmse011010 Z111716368 37 covalent SING N15 H36 no N 37 bmse011010 Z111716368 38 covalent SING N16 H37 no N 38 bmse011010 Z111716368 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no 'wwPDB CCD' T91 'comp ID' bmse011010 Z111716368 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011010 _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 Z111716368 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011010 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011010 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011010 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011010 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011010 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011010 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011010 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 bmse011010 _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 bmse011010 1 pressure 1 . atm bmse011010 1 temperature 298 0.1 K bmse011010 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011010 _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/ bmse011010 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011010 1 'peak picking' bmse011010 1 processing bmse011010 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 bmse011010 _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 bmse011010 _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 bmse011010 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/ bmse011010 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011010 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011010 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011010 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011010 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 bmse011010 _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 bmse011010 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 bmse011010 _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 bmse011010 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 bmse011010 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011010 1 2 bmse011010 1 3 bmse011010 1 4 bmse011010 1 5 bmse011010 1 6 bmse011010 1 7 bmse011010 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 3.1079 8_t_Q2 bmse011010 1 2 1 4.6500 SUP bmse011010 1 3 1 2.6023 DMSO bmse011010 1 4 1 7.2968 17,18_m bmse011010 1 5 1 7.5572 12,13_m bmse011010 1 6 1 0.9350 14,15,16_Q1 bmse011010 1 7 1 3.5976 11_q_Q3 bmse011010 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 6.5473 bmse011010 1 2 2 1 0.0000 bmse011010 1 3 3 1 1.9807 bmse011010 1 4 4 1 66.8015 bmse011010 1 5 5 1 39.3809 bmse011010 1 6 6 1 0.0000 bmse011010 1 7 7 1 6.4190 bmse011010 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011010 1 2 bmse011010 1 3 bmse011010 1 4 bmse011010 1 5 bmse011010 1 6 bmse011010 1 7 bmse011010 1 8 bmse011010 1 9 bmse011010 1 10 bmse011010 1 11 bmse011010 1 12 bmse011010 1 13 bmse011010 1 14 bmse011010 1 15 bmse011010 1 16 bmse011010 1 17 bmse011010 1 18 bmse011010 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 3.0970 bmse011010 1 2 1 3.1078 bmse011010 1 3 1 3.1188 bmse011010 1 4 1 4.6500 bmse011010 1 5 1 2.5957 bmse011010 1 6 1 2.5996 bmse011010 1 7 1 2.6023 bmse011010 1 8 1 2.6051 bmse011010 1 9 1 2.6089 bmse011010 1 10 1 7.3525 bmse011010 1 11 1 7.2412 bmse011010 1 12 1 7.5900 bmse011010 1 13 1 7.5244 bmse011010 1 14 1 0.9350 bmse011010 1 15 1 3.5816 bmse011010 1 16 1 3.5924 bmse011010 1 17 1 3.6031 bmse011010 1 18 1 3.6137 bmse011010 1 stop_ save_