data_bmse011641 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011641 _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/bmse011641 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011641 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. . bmse011641 2 Christian Richter C. . bmse011641 3 Till Kuehn T. . bmse011641 4 Kamal Azzaoui K. . bmse011641 5 Marcel Blommers M. J.J. bmse011641 6 Rebecca 'Del Conte' R. . bmse011641 7 Marco Fragai M. . bmse011641 8 Nils Trieloff N. . bmse011641 9 Peter Schmieder P. . bmse011641 10 Marc Nazare M. . bmse011641 11 Edgar Specker E. . bmse011641 12 Vladimir Ivanov V. . bmse011641 13 Hartmut Oschkinat H. . bmse011641 14 Lucia Banci L. . bmse011641 15 Harald Schwalbe H. . bmse011641 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011641 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011641 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 12 bmse011641 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Type _Release.Author _Release.Entry_ID 1 NMR-STAR 3.2.11.4 2020-09-15 original author bmse011641 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011641.sdf sdf na 'Structure Definition File' bmse011641 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011641 _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. . bmse011641 1 2 Christian Richter C. . bmse011641 1 3 Till Kuehn T. . bmse011641 1 4 Kamal Azzaoui K. . bmse011641 1 5 Marcel Blommers M. J.J. bmse011641 1 6 Rebecca 'Del Conte' R. . bmse011641 1 7 Marco Fragai M. . bmse011641 1 8 Nils Trieloff N. . bmse011641 1 9 Peter Schmieder P. . bmse011641 1 10 Marc Nazare M. . bmse011641 1 11 Edgar Specker E. . bmse011641 1 12 Vladimir Ivanov V. . bmse011641 1 13 Hartmut Oschkinat H. . bmse011641 1 14 Lucia Banci L. . bmse011641 1 15 Harald Schwalbe H. . bmse011641 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011641 _Assembly.ID 1 _Assembly.Name 4-ethyl-N-[[(2R)-oxolan-2-yl]methyl]cyclohexan-1-amine _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 Z2856434866 1 $entity_1 yes native no no bmse011641 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 Z2856434866 C1 C bmse011641 1 2 1 1 1 1 Z2856434866 C2 C bmse011641 1 3 1 1 1 1 Z2856434866 C3 C bmse011641 1 4 1 1 1 1 Z2856434866 C4 C bmse011641 1 5 1 1 1 1 Z2856434866 C5 C bmse011641 1 6 1 1 1 1 Z2856434866 C6 C bmse011641 1 7 1 1 1 1 Z2856434866 C7 C bmse011641 1 8 1 1 1 1 Z2856434866 C8 C bmse011641 1 9 1 1 1 1 Z2856434866 C9 C bmse011641 1 10 1 1 1 1 Z2856434866 C10 C bmse011641 1 11 1 1 1 1 Z2856434866 C11 C bmse011641 1 12 1 1 1 1 Z2856434866 C12 C bmse011641 1 13 1 1 1 1 Z2856434866 C13 C bmse011641 1 14 1 1 1 1 Z2856434866 N14 N bmse011641 1 15 1 1 1 1 Z2856434866 O15 O bmse011641 1 16 1 1 1 1 Z2856434866 H16 H bmse011641 1 17 1 1 1 1 Z2856434866 H17 H bmse011641 1 18 1 1 1 1 Z2856434866 H18 H bmse011641 1 19 1 1 1 1 Z2856434866 H19 H bmse011641 1 20 1 1 1 1 Z2856434866 H20 H bmse011641 1 21 1 1 1 1 Z2856434866 H21 H bmse011641 1 22 1 1 1 1 Z2856434866 H22 H bmse011641 1 23 1 1 1 1 Z2856434866 H23 H bmse011641 1 24 1 1 1 1 Z2856434866 H24 H bmse011641 1 25 1 1 1 1 Z2856434866 H25 H bmse011641 1 26 1 1 1 1 Z2856434866 H26 H bmse011641 1 27 1 1 1 1 Z2856434866 H27 H bmse011641 1 28 1 1 1 1 Z2856434866 H28 H bmse011641 1 29 1 1 1 1 Z2856434866 H29 H bmse011641 1 30 1 1 1 1 Z2856434866 H30 H bmse011641 1 31 1 1 1 1 Z2856434866 H31 H bmse011641 1 32 1 1 1 1 Z2856434866 H32 H bmse011641 1 33 1 1 1 1 Z2856434866 H33 H bmse011641 1 34 1 1 1 1 Z2856434866 H34 H bmse011641 1 35 1 1 1 1 Z2856434866 H35 H bmse011641 1 36 1 1 1 1 Z2856434866 H36 H bmse011641 1 37 1 1 1 1 Z2856434866 H37 H bmse011641 1 38 1 1 1 1 Z2856434866 H38 H bmse011641 1 39 1 1 1 1 Z2856434866 H39 H bmse011641 1 40 1 1 1 1 Z2856434866 H40 H bmse011641 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011641 _Entity.ID 1 _Entity.Name 4-ethyl-N-[[(2R)-oxolan-2-yl]methyl]cyclohexan-1-amine _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z2856434866 _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 211.34369999999976 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 Z2856434866 $chem_comp_1 bmse011641 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 bmse011641 _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 bmse011641 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 bmse011641 _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' bmse011641 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 bmse011641 _Chem_comp.ID Z2856434866 _Chem_comp.Provenance iNEXT _Chem_comp.Name 4-ethyl-N-[[(2R)-oxolan-2-yl]methyl]cyclohexan-1-amine _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 40 _Chem_comp.Number_atoms_nh 15 _Chem_comp.InChI_code InChI=1S/C13H25NO/c1-2-11-5-7-12(8-6-11)14-10-13-4-3-9-15-13/h11-14H,2-10H2,1H3/t11-,12-,13-/m1/s1 _Chem_comp.Synonyms P7_A09 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C13H25NO _Chem_comp.Formula_weight 211.34369999999976 _Chem_comp.Formula_mono_iso_wt_nat 211.193614425 _Chem_comp.Formula_mono_iso_wt_13C 224.23722731900006 _Chem_comp.Formula_mono_iso_wt_15N 212.190649318 _Chem_comp.Formula_mono_iso_wt_13C_15N 225.23426221200006 _Chem_comp.Image_file_name bmse011641.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011641.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 O1CCCC1CNC2CCC(CC)CC2 SMILES Bruker_TopSpin_FBS na bmse011641 Z2856434866 CCC1CCC(NCC2CCCO2)CC1 SMILES_CANONICAL RDKit 2017.09.3 bmse011641 Z2856434866 CCC1CCC(NCC2CCCO2)CC1 SMILES_ISOMERIC RDKit 2017.09.3 bmse011641 Z2856434866 CCC1CCC(NCC2CCCO2)CC1 SMILES RDKit 2017.09.3 bmse011641 Z2856434866 CC[C@@H]1CC[C@H](CC1)NC[C@H]1CCCO1 SMILES_CANONICAL OpenBabel 2.3.2 bmse011641 Z2856434866 CC[C@@H]1CC[C@H](CC1)NC[C@H]1CCCO1 SMILES OpenBabel 2.3.2 bmse011641 Z2856434866 InChI=1S/C13H25NO/c1-2-11-5-7-12(8-6-11)14-10-13-4-3-9-15-13/h11-14H,2-10H2,1H3/t11-,12-,13-/m1/s1 InChI OpenBabel 2.3.2 bmse011641 Z2856434866 OQZVAWFLKXOTAU-JHJVBQTASA-N InChI_KEY OpenBabel 2.3.2 bmse011641 Z2856434866 InChI=1S/C13H25NO/c1-2-11-5-7-12(8-6-11)14-10-13-4-3-9-15-13/h11-14H,2-10H2,1H3/t11-,12-,13-/m1/s1 InChI ALATIS na bmse011641 Z2856434866 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 bmse011641 Z2856434866 C2 C N 0 no 2 bmse011641 Z2856434866 C3 C N 0 no 3 bmse011641 Z2856434866 C4 C N 0 no 4 bmse011641 Z2856434866 C5 C N 0 no 5 bmse011641 Z2856434866 C6 C N 0 no 6 bmse011641 Z2856434866 C7 C N 0 no 7 bmse011641 Z2856434866 C8 C N 0 no 8 bmse011641 Z2856434866 C9 C N 0 no 9 bmse011641 Z2856434866 C10 C N 0 no 10 bmse011641 Z2856434866 C11 C N 0 no 11 bmse011641 Z2856434866 C12 C N 0 no 12 bmse011641 Z2856434866 C13 C R 0 no 13 bmse011641 Z2856434866 N14 N N 0 no 14 bmse011641 Z2856434866 O15 O N 0 no 15 bmse011641 Z2856434866 H16 H N 0 no 16 bmse011641 Z2856434866 H17 H N 0 no 17 bmse011641 Z2856434866 H18 H N 0 no 18 bmse011641 Z2856434866 H19 H N 0 no 19 bmse011641 Z2856434866 H20 H N 0 no 20 bmse011641 Z2856434866 H21 H N 0 no 21 bmse011641 Z2856434866 H22 H N 0 no 22 bmse011641 Z2856434866 H23 H N 0 no 23 bmse011641 Z2856434866 H24 H N 0 no 24 bmse011641 Z2856434866 H25 H N 0 no 25 bmse011641 Z2856434866 H26 H N 0 no 26 bmse011641 Z2856434866 H27 H N 0 no 27 bmse011641 Z2856434866 H28 H N 0 no 28 bmse011641 Z2856434866 H29 H N 0 no 29 bmse011641 Z2856434866 H30 H N 0 no 30 bmse011641 Z2856434866 H31 H N 0 no 31 bmse011641 Z2856434866 H32 H N 0 no 32 bmse011641 Z2856434866 H33 H N 0 no 33 bmse011641 Z2856434866 H34 H N 0 no 34 bmse011641 Z2856434866 H35 H N 0 no 35 bmse011641 Z2856434866 H36 H N 0 no 36 bmse011641 Z2856434866 H37 H N 0 no 37 bmse011641 Z2856434866 H38 H N 0 no 38 bmse011641 Z2856434866 H39 H N 0 no 39 bmse011641 Z2856434866 H40 H N 0 no 40 bmse011641 Z2856434866 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C15 C1 bmse011641 Z2856434866 author C12 C2 bmse011641 Z2856434866 author C14 C3 bmse011641 Z2856434866 author C13 C4 bmse011641 Z2856434866 author C8 C5 bmse011641 Z2856434866 author C9 C6 bmse011641 Z2856434866 author C6 C7 bmse011641 Z2856434866 author C7 C8 bmse011641 Z2856434866 author C11 C9 bmse011641 Z2856434866 author C4 C10 bmse011641 Z2856434866 author C10 C11 bmse011641 Z2856434866 author C3 C12 bmse011641 Z2856434866 author C5 C13 bmse011641 Z2856434866 author N1 N14 bmse011641 Z2856434866 author O2 O15 bmse011641 Z2856434866 author H38 H16 bmse011641 Z2856434866 author H39 H17 bmse011641 Z2856434866 author H40 H18 bmse011641 Z2856434866 author H32 H19 bmse011641 Z2856434866 author H33 H20 bmse011641 Z2856434866 author H36 H21 bmse011641 Z2856434866 author H37 H22 bmse011641 Z2856434866 author H34 H23 bmse011641 Z2856434866 author H35 H24 bmse011641 Z2856434866 author H25 H25 bmse011641 Z2856434866 author H26 H26 bmse011641 Z2856434866 author H27 H27 bmse011641 Z2856434866 author H28 H28 bmse011641 Z2856434866 author H21 H29 bmse011641 Z2856434866 author H22 H30 bmse011641 Z2856434866 author H24 H31 bmse011641 Z2856434866 author H23 H32 bmse011641 Z2856434866 author H30 H33 bmse011641 Z2856434866 author H31 H34 bmse011641 Z2856434866 author H18 H35 bmse011641 Z2856434866 author H19 H36 bmse011641 Z2856434866 author H29 H37 bmse011641 Z2856434866 author H17 H38 bmse011641 Z2856434866 author H20 H39 bmse011641 Z2856434866 author H16 H40 bmse011641 Z2856434866 ALATIS C1 C1 bmse011641 Z2856434866 ALATIS C2 C2 bmse011641 Z2856434866 ALATIS C3 C3 bmse011641 Z2856434866 ALATIS C4 C4 bmse011641 Z2856434866 ALATIS C5 C5 bmse011641 Z2856434866 ALATIS C6 C6 bmse011641 Z2856434866 ALATIS C7 C7 bmse011641 Z2856434866 ALATIS C8 C8 bmse011641 Z2856434866 ALATIS C9 C9 bmse011641 Z2856434866 ALATIS C10 C10 bmse011641 Z2856434866 ALATIS C11 C11 bmse011641 Z2856434866 ALATIS C12 C12 bmse011641 Z2856434866 ALATIS C13 C13 bmse011641 Z2856434866 ALATIS N14 N14 bmse011641 Z2856434866 ALATIS O15 O15 bmse011641 Z2856434866 ALATIS H16 H16 bmse011641 Z2856434866 ALATIS H17 H17 bmse011641 Z2856434866 ALATIS H18 H18 bmse011641 Z2856434866 ALATIS H19 H19 bmse011641 Z2856434866 ALATIS H20 H20 bmse011641 Z2856434866 ALATIS H21 H21 bmse011641 Z2856434866 ALATIS H22 H22 bmse011641 Z2856434866 ALATIS H23 H23 bmse011641 Z2856434866 ALATIS H24 H24 bmse011641 Z2856434866 ALATIS H25 H25 bmse011641 Z2856434866 ALATIS H26 H26 bmse011641 Z2856434866 ALATIS H27 H27 bmse011641 Z2856434866 ALATIS H28 H28 bmse011641 Z2856434866 ALATIS H29 H29 bmse011641 Z2856434866 ALATIS H30 H30 bmse011641 Z2856434866 ALATIS H31 H31 bmse011641 Z2856434866 ALATIS H32 H32 bmse011641 Z2856434866 ALATIS H33 H33 bmse011641 Z2856434866 ALATIS H34 H34 bmse011641 Z2856434866 ALATIS H35 H35 bmse011641 Z2856434866 ALATIS H36 H36 bmse011641 Z2856434866 ALATIS H37 H37 bmse011641 Z2856434866 ALATIS H38 H38 bmse011641 Z2856434866 ALATIS H39 H39 bmse011641 Z2856434866 ALATIS H40 H40 bmse011641 Z2856434866 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 SING C1 C2 no N 1 bmse011641 Z2856434866 2 covalent SING C1 H16 no N 2 bmse011641 Z2856434866 3 covalent SING C1 H17 no N 3 bmse011641 Z2856434866 4 covalent SING C1 H18 no N 4 bmse011641 Z2856434866 5 covalent SING C2 C11 no N 5 bmse011641 Z2856434866 6 covalent SING C2 H19 no N 6 bmse011641 Z2856434866 7 covalent SING C2 H20 no N 7 bmse011641 Z2856434866 8 covalent SING C3 C4 no N 8 bmse011641 Z2856434866 9 covalent SING C3 H21 no N 9 bmse011641 Z2856434866 10 covalent SING C3 H22 no N 10 bmse011641 Z2856434866 11 covalent SING C4 C13 no N 11 bmse011641 Z2856434866 12 covalent SING C4 H23 no N 12 bmse011641 Z2856434866 13 covalent SING C4 H24 no N 13 bmse011641 Z2856434866 14 covalent SING C5 C7 no N 14 bmse011641 Z2856434866 15 covalent SING C5 C11 no N 15 bmse011641 Z2856434866 16 covalent SING C5 H25 no N 16 bmse011641 Z2856434866 17 covalent SING C5 H26 no N 17 bmse011641 Z2856434866 18 covalent SING C6 C8 no N 18 bmse011641 Z2856434866 19 covalent SING C6 H27 no N 19 bmse011641 Z2856434866 20 covalent SING C6 H28 no N 20 bmse011641 Z2856434866 21 covalent SING C7 C12 no N 21 bmse011641 Z2856434866 22 covalent SING C7 H29 no N 22 bmse011641 Z2856434866 23 covalent SING C7 H30 no N 23 bmse011641 Z2856434866 24 covalent SING C8 C12 no N 24 bmse011641 Z2856434866 25 covalent SING C8 H31 no N 25 bmse011641 Z2856434866 26 covalent SING C8 H32 no N 26 bmse011641 Z2856434866 27 covalent SING C9 C3 no N 27 bmse011641 Z2856434866 28 covalent SING C9 O15 no N 28 bmse011641 Z2856434866 29 covalent SING C9 H33 no N 29 bmse011641 Z2856434866 30 covalent SING C9 H34 no N 30 bmse011641 Z2856434866 31 covalent SING C10 N14 no N 31 bmse011641 Z2856434866 32 covalent SING C10 H35 no N 32 bmse011641 Z2856434866 33 covalent SING C10 H36 no N 33 bmse011641 Z2856434866 34 covalent SING C11 C6 no N 34 bmse011641 Z2856434866 35 covalent SING C11 H37 no N 35 bmse011641 Z2856434866 36 covalent SING C12 N14 no N 36 bmse011641 Z2856434866 37 covalent SING C12 H38 no N 37 bmse011641 Z2856434866 38 covalent SING C13 C10 no N 38 bmse011641 Z2856434866 39 covalent SING C13 H39 no N 39 bmse011641 Z2856434866 40 covalent SING N14 H40 no N 40 bmse011641 Z2856434866 41 covalent SING O15 C13 no N 41 bmse011641 Z2856434866 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011641 _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 Z2856434866 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011641 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011641 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011641 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011641 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011641 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011641 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011641 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 bmse011641 _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 bmse011641 1 pressure 1 . atm bmse011641 1 temperature 298 0.1 K bmse011641 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011641 _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/ bmse011641 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011641 1 'peak picking' bmse011641 1 processing bmse011641 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 bmse011641 _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 bmse011641 _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 bmse011641 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/ bmse011641 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011641 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011641 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011641 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011641 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 bmse011641 _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 bmse011641 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 bmse011641 _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 bmse011641 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 bmse011641 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011641 1 2 bmse011641 1 3 bmse011641 1 4 bmse011641 1 5 bmse011641 1 6 bmse011641 1 7 bmse011641 1 8 bmse011641 1 10 bmse011641 1 11 bmse011641 1 12 bmse011641 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 1.4986 m_2H bmse011641 1 2 1 3.1282 m_1H bmse011641 1 3 1 4.6500 SUP bmse011641 1 4 1 3.7724 m_1H_Q1 bmse011641 1 5 1 2.0271 m_1H bmse011641 1 6 1 1.2804 m_1H bmse011641 1 7 1 1.8483 m_2H bmse011641 1 8 1 2.9624 dd_1H bmse011641 1 9 1 2.6025 DMSO bmse011641 1 10 1 0.7768 m_3H bmse011641 1 11 1 1.1304 m_2H bmse011641 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 6.4312 bmse011641 1 2 2 1 3.3350 bmse011641 1 3 3 1 0.0000 bmse011641 1 4 4 1 4.3328 bmse011641 1 5 5 1 4.7427 bmse011641 1 6 6 1 6.4423 bmse011641 1 7 7 1 6.2722 bmse011641 1 8 8 1 12.7646 bmse011641 1 9 8 1 9.6835 bmse011641 1 10 9 1 1.9257 bmse011641 1 11 10 1 4.8417 bmse011641 1 12 11 1 5.2819 bmse011641 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011641 1 2 bmse011641 1 3 bmse011641 1 4 bmse011641 1 5 bmse011641 1 6 bmse011641 1 7 bmse011641 1 8 bmse011641 1 9 bmse011641 1 10 bmse011641 1 11 bmse011641 1 12 bmse011641 1 13 bmse011641 1 14 bmse011641 1 15 bmse011641 1 16 bmse011641 1 17 bmse011641 1 18 bmse011641 1 19 bmse011641 1 20 bmse011641 1 21 bmse011641 1 22 bmse011641 1 23 bmse011641 1 24 bmse011641 1 25 bmse011641 1 26 bmse011641 1 27 bmse011641 1 28 bmse011641 1 29 bmse011641 1 30 bmse011641 1 31 bmse011641 1 32 bmse011641 1 33 bmse011641 1 34 bmse011641 1 35 bmse011641 1 36 bmse011641 1 37 bmse011641 1 38 bmse011641 1 39 bmse011641 1 40 bmse011641 1 41 bmse011641 1 42 bmse011641 1 43 bmse011641 1 44 bmse011641 1 45 bmse011641 1 46 bmse011641 1 47 bmse011641 1 48 bmse011641 1 49 bmse011641 1 50 bmse011641 1 51 bmse011641 1 52 bmse011641 1 53 bmse011641 1 54 bmse011641 1 55 bmse011641 1 56 bmse011641 1 57 bmse011641 1 58 bmse011641 1 59 bmse011641 1 60 bmse011641 1 61 bmse011641 1 62 bmse011641 1 63 bmse011641 1 64 bmse011641 1 65 bmse011641 1 66 bmse011641 1 67 bmse011641 1 68 bmse011641 1 69 bmse011641 1 70 bmse011641 1 71 bmse011641 1 72 bmse011641 1 73 bmse011641 1 74 bmse011641 1 75 bmse011641 1 76 bmse011641 1 77 bmse011641 1 78 bmse011641 1 79 bmse011641 1 80 bmse011641 1 81 bmse011641 1 82 bmse011641 1 83 bmse011641 1 84 bmse011641 1 85 bmse011641 1 86 bmse011641 1 87 bmse011641 1 88 bmse011641 1 89 bmse011641 1 90 bmse011641 1 91 bmse011641 1 92 bmse011641 1 93 bmse011641 1 94 bmse011641 1 95 bmse011641 1 96 bmse011641 1 97 bmse011641 1 98 bmse011641 1 99 bmse011641 1 100 bmse011641 1 101 bmse011641 1 102 bmse011641 1 103 bmse011641 1 104 bmse011641 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 1.5950 bmse011641 1 2 1 1.5839 bmse011641 1 3 1 1.5730 bmse011641 1 4 1 1.5620 bmse011641 1 5 1 1.5492 bmse011641 1 6 1 1.5461 bmse011641 1 7 1 1.5252 bmse011641 1 8 1 1.5164 bmse011641 1 9 1 1.4957 bmse011641 1 10 1 1.4935 bmse011641 1 11 1 1.4894 bmse011641 1 12 1 1.4782 bmse011641 1 13 1 1.4705 bmse011641 1 14 1 1.4614 bmse011641 1 15 1 1.4517 bmse011641 1 16 1 1.4386 bmse011641 1 17 1 1.4210 bmse011641 1 18 1 1.4137 bmse011641 1 19 1 1.4022 bmse011641 1 20 1 3.1643 bmse011641 1 21 1 3.1581 bmse011641 1 22 1 3.1511 bmse011641 1 23 1 3.1430 bmse011641 1 24 1 3.1370 bmse011641 1 25 1 3.1304 bmse011641 1 26 1 3.1258 bmse011641 1 27 1 3.1251 bmse011641 1 28 1 3.1183 bmse011641 1 29 1 3.1131 bmse011641 1 30 1 3.1095 bmse011641 1 31 1 3.1042 bmse011641 1 32 1 3.0972 bmse011641 1 33 1 3.0921 bmse011641 1 34 1 4.6500 bmse011641 1 35 1 3.8012 bmse011641 1 36 1 3.7895 bmse011641 1 37 1 3.7796 bmse011641 1 38 1 3.7792 bmse011641 1 39 1 3.7758 bmse011641 1 40 1 3.7655 bmse011641 1 41 1 3.7552 bmse011641 1 42 1 3.7486 bmse011641 1 43 1 3.7435 bmse011641 1 44 1 2.0666 bmse011641 1 45 1 2.0631 bmse011641 1 46 1 2.0541 bmse011641 1 47 1 2.0453 bmse011641 1 48 1 2.0406 bmse011641 1 49 1 2.0329 bmse011641 1 50 1 2.0186 bmse011641 1 51 1 2.0127 bmse011641 1 52 1 1.9975 bmse011641 1 53 1 1.9925 bmse011641 1 54 1 1.9876 bmse011641 1 55 1 1.3395 bmse011641 1 56 1 1.3339 bmse011641 1 57 1 1.3180 bmse011641 1 58 1 1.3125 bmse011641 1 59 1 1.2965 bmse011641 1 60 1 1.2914 bmse011641 1 61 1 1.2745 bmse011641 1 62 1 1.2705 bmse011641 1 63 1 1.2582 bmse011641 1 64 1 1.2461 bmse011641 1 65 1 1.2338 bmse011641 1 66 1 1.2214 bmse011641 1 67 1 1.9058 bmse011641 1 68 1 1.8959 bmse011641 1 69 1 1.8849 bmse011641 1 70 1 1.8834 bmse011641 1 71 1 1.8734 bmse011641 1 72 1 1.8662 bmse011641 1 73 1 1.8543 bmse011641 1 74 1 1.8422 bmse011641 1 75 1 1.8336 bmse011641 1 76 1 1.8193 bmse011641 1 77 1 1.8143 bmse011641 1 78 1 1.7909 bmse011641 1 79 1 2.9811 bmse011641 1 80 1 2.9650 bmse011641 1 81 1 2.9599 bmse011641 1 82 1 2.9437 bmse011641 1 83 1 2.5961 bmse011641 1 84 1 2.5996 bmse011641 1 85 1 2.6025 bmse011641 1 86 1 2.6055 bmse011641 1 87 1 2.6089 bmse011641 1 88 1 0.7929 bmse011641 1 89 1 0.7839 bmse011641 1 90 1 0.7806 bmse011641 1 91 1 0.7720 bmse011641 1 92 1 0.7606 bmse011641 1 93 1 1.1788 bmse011641 1 94 1 1.1779 bmse011641 1 95 1 1.1658 bmse011641 1 96 1 1.1612 bmse011641 1 97 1 1.1491 bmse011641 1 98 1 1.1374 bmse011641 1 99 1 1.1251 bmse011641 1 100 1 1.1189 bmse011641 1 101 1 1.1139 bmse011641 1 102 1 1.1064 bmse011641 1 103 1 1.0943 bmse011641 1 104 1 1.0820 bmse011641 1 stop_ save_