data_bmse011500 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011500 _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/bmse011500 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011500 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. . bmse011500 2 Christian Richter C. . bmse011500 3 Till Kuehn T. . bmse011500 4 Kamal Azzaoui K. . bmse011500 5 Marcel Blommers M. J.J. bmse011500 6 Rebecca 'Del Conte' R. . bmse011500 7 Marco Fragai M. . bmse011500 8 Nils Trieloff N. . bmse011500 9 Peter Schmieder P. . bmse011500 10 Marc Nazare M. . bmse011500 11 Edgar Specker E. . bmse011500 12 Vladimir Ivanov V. . bmse011500 13 Hartmut Oschkinat H. . bmse011500 14 Lucia Banci L. . bmse011500 15 Harald Schwalbe H. . bmse011500 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011500 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011500 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 8 bmse011500 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 . bmse011500 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011500.sdf sdf na 'Structure Definition File' bmse011500 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011500 _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. . bmse011500 1 2 Christian Richter C. . bmse011500 1 3 Till Kuehn T. . bmse011500 1 4 Kamal Azzaoui K. . bmse011500 1 5 Marcel Blommers M. J.J. bmse011500 1 6 Rebecca 'Del Conte' R. . bmse011500 1 7 Marco Fragai M. . bmse011500 1 8 Nils Trieloff N. . bmse011500 1 9 Peter Schmieder P. . bmse011500 1 10 Marc Nazare M. . bmse011500 1 11 Edgar Specker E. . bmse011500 1 12 Vladimir Ivanov V. . bmse011500 1 13 Hartmut Oschkinat H. . bmse011500 1 14 Lucia Banci L. . bmse011500 1 15 Harald Schwalbe H. . bmse011500 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011500 _Assembly.ID 1 _Assembly.Name 2-[(2R,5S)-2,5-dimethylmorpholin-4-yl]-N-ethylacetamide _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 Z355728146 1 $entity_1 yes native no no bmse011500 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 Z355728146 C1 C bmse011500 1 2 1 1 1 1 Z355728146 C2 C bmse011500 1 3 1 1 1 1 Z355728146 C3 C bmse011500 1 4 1 1 1 1 Z355728146 C4 C bmse011500 1 5 1 1 1 1 Z355728146 C5 C bmse011500 1 6 1 1 1 1 Z355728146 C6 C bmse011500 1 7 1 1 1 1 Z355728146 C7 C bmse011500 1 8 1 1 1 1 Z355728146 C8 C bmse011500 1 9 1 1 1 1 Z355728146 C9 C bmse011500 1 10 1 1 1 1 Z355728146 C10 C bmse011500 1 11 1 1 1 1 Z355728146 N11 N bmse011500 1 12 1 1 1 1 Z355728146 N12 N bmse011500 1 13 1 1 1 1 Z355728146 O13 O bmse011500 1 14 1 1 1 1 Z355728146 O14 O bmse011500 1 15 1 1 1 1 Z355728146 H15 H bmse011500 1 16 1 1 1 1 Z355728146 H16 H bmse011500 1 17 1 1 1 1 Z355728146 H17 H bmse011500 1 18 1 1 1 1 Z355728146 H18 H bmse011500 1 19 1 1 1 1 Z355728146 H19 H bmse011500 1 20 1 1 1 1 Z355728146 H20 H bmse011500 1 21 1 1 1 1 Z355728146 H21 H bmse011500 1 22 1 1 1 1 Z355728146 H22 H bmse011500 1 23 1 1 1 1 Z355728146 H23 H bmse011500 1 24 1 1 1 1 Z355728146 H24 H bmse011500 1 25 1 1 1 1 Z355728146 H25 H bmse011500 1 26 1 1 1 1 Z355728146 H26 H bmse011500 1 27 1 1 1 1 Z355728146 H27 H bmse011500 1 28 1 1 1 1 Z355728146 H28 H bmse011500 1 29 1 1 1 1 Z355728146 H29 H bmse011500 1 30 1 1 1 1 Z355728146 H30 H bmse011500 1 31 1 1 1 1 Z355728146 H31 H bmse011500 1 32 1 1 1 1 Z355728146 H32 H bmse011500 1 33 1 1 1 1 Z355728146 H33 H bmse011500 1 34 1 1 1 1 Z355728146 H34 H bmse011500 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011500 _Entity.ID 1 _Entity.Name 2-[(2R,5S)-2,5-dimethylmorpholin-4-yl]-N-ethylacetamide _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z355728146 _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 200.27799999999982 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 Z355728146 $chem_comp_1 bmse011500 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 bmse011500 _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 bmse011500 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 bmse011500 _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' bmse011500 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 bmse011500 _Chem_comp.ID Z355728146 _Chem_comp.Provenance iNEXT _Chem_comp.Name 2-[(2R,5S)-2,5-dimethylmorpholin-4-yl]-N-ethylacetamide _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 14 _Chem_comp.InChI_code InChI=1S/C10H20N2O2/c1-4-11-10(13)6-12-5-9(3)14-7-8(12)2/h8-9H,4-7H2,1-3H3,(H,11,13)/t8-,9+/m0/s1 _Chem_comp.Synonyms P6_D03 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C10H20N2O2 _Chem_comp.Formula_weight 200.27799999999982 _Chem_comp.Formula_mono_iso_wt_nat 200.15247789 _Chem_comp.Formula_mono_iso_wt_13C 210.18602627000004 _Chem_comp.Formula_mono_iso_wt_15N 202.146547676 _Chem_comp.Formula_mono_iso_wt_13C_15N 212.18009605600005 _Chem_comp.Image_file_name bmse011500.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011500.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(NCC)CN1CC(OCC1C)C SMILES Bruker_TopSpin_FBS na bmse011500 Z355728146 CCNC(=O)CN1CC(C)OCC1C SMILES_CANONICAL RDKit 2017.09.3 bmse011500 Z355728146 CCNC(=O)CN1CC(C)OCC1C SMILES_ISOMERIC RDKit 2017.09.3 bmse011500 Z355728146 CCNC(=O)CN1CC(C)OCC1C SMILES RDKit 2017.09.3 bmse011500 Z355728146 CCNC(=O)CN1C[C@@H](C)OC[C@@H]1C SMILES_CANONICAL OpenBabel 2.3.2 bmse011500 Z355728146 CCNC(=O)CN1C[C@@H](C)OC[C@@H]1C SMILES OpenBabel 2.3.2 bmse011500 Z355728146 InChI=1S/C10H20N2O2/c1-4-11-10(13)6-12-5-9(3)14-7-8(12)2/h8-9H,4-7H2,1-3H3,(H,11,13)/t8-,9+/m0/s1 InChI OpenBabel 2.3.2 bmse011500 Z355728146 YXUGPUQOOJOCPJ-DTWKUNHWSA-N InChI_KEY OpenBabel 2.3.2 bmse011500 Z355728146 InChI=1S/C10H20N2O2/c1-4-11-10(13)6-12-5-9(3)14-7-8(12)2/h8-9H,4-7H2,1-3H3,(H,11,13)/t8-,9+/m0/s1 InChI ALATIS na bmse011500 Z355728146 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 bmse011500 Z355728146 C2 C N 0 no 2 bmse011500 Z355728146 C3 C N 0 no 3 bmse011500 Z355728146 C4 C N 0 no 4 bmse011500 Z355728146 C5 C N 0 no 5 bmse011500 Z355728146 C6 C N 0 no 6 bmse011500 Z355728146 C7 C N 0 no 7 bmse011500 Z355728146 C8 C N 0 no 8 bmse011500 Z355728146 C9 C N 0 no 9 bmse011500 Z355728146 C10 C N 0 no 10 bmse011500 Z355728146 N11 N N 0 no 11 bmse011500 Z355728146 N12 N N 0 no 12 bmse011500 Z355728146 O13 O N 0 no 13 bmse011500 Z355728146 O14 O N 0 no 14 bmse011500 Z355728146 H15 H N 0 no 15 bmse011500 Z355728146 H16 H N 0 no 16 bmse011500 Z355728146 H17 H N 0 no 17 bmse011500 Z355728146 H18 H N 0 no 18 bmse011500 Z355728146 H19 H N 0 no 19 bmse011500 Z355728146 H20 H N 0 no 20 bmse011500 Z355728146 H21 H N 0 no 21 bmse011500 Z355728146 H22 H N 0 no 22 bmse011500 Z355728146 H23 H N 0 no 23 bmse011500 Z355728146 H24 H N 0 no 24 bmse011500 Z355728146 H25 H N 0 no 25 bmse011500 Z355728146 H26 H N 0 no 26 bmse011500 Z355728146 H27 H N 0 no 27 bmse011500 Z355728146 H28 H N 0 no 28 bmse011500 Z355728146 H29 H N 0 no 29 bmse011500 Z355728146 H30 H N 0 no 30 bmse011500 Z355728146 H31 H N 0 no 31 bmse011500 Z355728146 H32 H N 0 no 32 bmse011500 Z355728146 H33 H N 0 no 33 bmse011500 Z355728146 H34 H N 0 no 34 bmse011500 Z355728146 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 bmse011500 Z355728146 author C11 C2 bmse011500 Z355728146 author C13 C3 bmse011500 Z355728146 author C12 C4 bmse011500 Z355728146 author C5 C5 bmse011500 Z355728146 author C2 C6 bmse011500 Z355728146 author C7 C7 bmse011500 Z355728146 author C6 C8 bmse011500 Z355728146 author C10 C9 bmse011500 Z355728146 author C3 C10 bmse011500 Z355728146 author N9 N11 bmse011500 Z355728146 author N1 N12 bmse011500 Z355728146 author O8 O13 bmse011500 Z355728146 author O4 O14 bmse011500 Z355728146 author H34 H15 bmse011500 Z355728146 author H32 H16 bmse011500 Z355728146 author H33 H17 bmse011500 Z355728146 author H26 H18 bmse011500 Z355728146 author H24 H19 bmse011500 Z355728146 author H25 H20 bmse011500 Z355728146 author H31 H21 bmse011500 Z355728146 author H29 H22 bmse011500 Z355728146 author H30 H23 bmse011500 Z355728146 author H27 H24 bmse011500 Z355728146 author H28 H25 bmse011500 Z355728146 author H17 H26 bmse011500 Z355728146 author H18 H27 bmse011500 Z355728146 author H15 H28 bmse011500 Z355728146 author H16 H29 bmse011500 Z355728146 author H20 H30 bmse011500 Z355728146 author H21 H31 bmse011500 Z355728146 author H19 H32 bmse011500 Z355728146 author H23 H33 bmse011500 Z355728146 author H22 H34 bmse011500 Z355728146 ALATIS C1 C1 bmse011500 Z355728146 ALATIS C2 C2 bmse011500 Z355728146 ALATIS C3 C3 bmse011500 Z355728146 ALATIS C4 C4 bmse011500 Z355728146 ALATIS C5 C5 bmse011500 Z355728146 ALATIS C6 C6 bmse011500 Z355728146 ALATIS C7 C7 bmse011500 Z355728146 ALATIS C8 C8 bmse011500 Z355728146 ALATIS C9 C9 bmse011500 Z355728146 ALATIS C10 C10 bmse011500 Z355728146 ALATIS N11 N11 bmse011500 Z355728146 ALATIS N12 N12 bmse011500 Z355728146 ALATIS O13 O13 bmse011500 Z355728146 ALATIS O14 O14 bmse011500 Z355728146 ALATIS H15 H15 bmse011500 Z355728146 ALATIS H16 H16 bmse011500 Z355728146 ALATIS H17 H17 bmse011500 Z355728146 ALATIS H18 H18 bmse011500 Z355728146 ALATIS H19 H19 bmse011500 Z355728146 ALATIS H20 H20 bmse011500 Z355728146 ALATIS H21 H21 bmse011500 Z355728146 ALATIS H22 H22 bmse011500 Z355728146 ALATIS H23 H23 bmse011500 Z355728146 ALATIS H24 H24 bmse011500 Z355728146 ALATIS H25 H25 bmse011500 Z355728146 ALATIS H26 H26 bmse011500 Z355728146 ALATIS H27 H27 bmse011500 Z355728146 ALATIS H28 H28 bmse011500 Z355728146 ALATIS H29 H29 bmse011500 Z355728146 ALATIS H30 H30 bmse011500 Z355728146 ALATIS H31 H31 bmse011500 Z355728146 ALATIS H32 H32 bmse011500 Z355728146 ALATIS H33 H33 bmse011500 Z355728146 ALATIS H34 H34 bmse011500 Z355728146 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 carbonyl DOUB O13 C10 no N 1 bmse011500 Z355728146 2 covalent SING C1 C4 no N 2 bmse011500 Z355728146 3 covalent SING C1 H15 no N 3 bmse011500 Z355728146 4 covalent SING C1 H16 no N 4 bmse011500 Z355728146 5 covalent SING C1 H17 no N 5 bmse011500 Z355728146 6 covalent SING C2 C8 no N 6 bmse011500 Z355728146 7 covalent SING C2 H18 no N 7 bmse011500 Z355728146 8 covalent SING C2 H19 no N 8 bmse011500 Z355728146 9 covalent SING C2 H20 no N 9 bmse011500 Z355728146 10 covalent SING C3 C9 no N 10 bmse011500 Z355728146 11 covalent SING C3 H21 no N 11 bmse011500 Z355728146 12 covalent SING C3 H22 no N 12 bmse011500 Z355728146 13 covalent SING C3 H23 no N 13 bmse011500 Z355728146 14 covalent SING C4 N11 no N 14 bmse011500 Z355728146 15 covalent SING C4 H24 no N 15 bmse011500 Z355728146 16 covalent SING C4 H25 no N 16 bmse011500 Z355728146 17 covalent SING C5 N12 no N 17 bmse011500 Z355728146 18 covalent SING C5 H26 no N 18 bmse011500 Z355728146 19 covalent SING C5 H27 no N 19 bmse011500 Z355728146 20 covalent SING C6 N12 no N 20 bmse011500 Z355728146 21 covalent SING C6 H28 no N 21 bmse011500 Z355728146 22 covalent SING C6 H29 no N 22 bmse011500 Z355728146 23 covalent SING C7 C8 no N 23 bmse011500 Z355728146 24 covalent SING C7 H30 no N 24 bmse011500 Z355728146 25 covalent SING C7 H31 no N 25 bmse011500 Z355728146 26 covalent SING C8 N12 no N 26 bmse011500 Z355728146 27 covalent SING C8 H32 no N 27 bmse011500 Z355728146 28 covalent SING C9 C5 no N 28 bmse011500 Z355728146 29 covalent SING C9 H33 no N 29 bmse011500 Z355728146 30 covalent SING C10 C6 no N 30 bmse011500 Z355728146 31 amide SING N11 C10 no N 31 bmse011500 Z355728146 32 covalent SING N11 H34 no N 32 bmse011500 Z355728146 33 covalent SING O14 C7 no N 33 bmse011500 Z355728146 34 covalent SING O14 C9 no N 34 bmse011500 Z355728146 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' S8D 'comp ID' bmse011500 Z355728146 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011500 _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 Z355728146 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011500 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011500 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011500 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011500 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011500 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011500 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011500 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 bmse011500 _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 bmse011500 1 pressure 1 . atm bmse011500 1 temperature 298 0.1 K bmse011500 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011500 _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/ bmse011500 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011500 1 'peak picking' bmse011500 1 processing bmse011500 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 bmse011500 _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 bmse011500 _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 bmse011500 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/ bmse011500 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011500 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011500 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011500 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011500 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 bmse011500 _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 bmse011500 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 bmse011500 _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 bmse011500 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 bmse011500 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011500 1 2 bmse011500 1 3 bmse011500 1 4 bmse011500 1 5 bmse011500 1 6 bmse011500 1 7 bmse011500 1 8 bmse011500 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 4.6500 SUP bmse011500 1 2 1 1.0616 m_6H bmse011500 1 3 1 3.3013 t_1H bmse011500 1 4 1 3.7381 m_2H bmse011500 1 5 1 0.9135 d_2H bmse011500 1 6 1 3.1824 m_2H bmse011500 1 7 1 2.9865 d_1H_Q1 bmse011500 1 8 1 2.6027 DMSO bmse011500 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 0.0000 bmse011500 1 2 2 1 7.1938 bmse011500 1 3 3 1 11.3341 bmse011500 1 4 4 1 9.2333 bmse011500 1 5 5 1 6.3823 bmse011500 1 6 6 1 9.7306 bmse011500 1 7 7 1 16.0657 bmse011500 1 8 8 1 0.0000 bmse011500 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011500 1 2 bmse011500 1 3 bmse011500 1 4 bmse011500 1 5 bmse011500 1 6 bmse011500 1 7 bmse011500 1 8 bmse011500 1 9 bmse011500 1 10 bmse011500 1 11 bmse011500 1 12 bmse011500 1 13 bmse011500 1 14 bmse011500 1 15 bmse011500 1 16 bmse011500 1 17 bmse011500 1 18 bmse011500 1 19 bmse011500 1 20 bmse011500 1 21 bmse011500 1 22 bmse011500 1 23 bmse011500 1 24 bmse011500 1 25 bmse011500 1 26 bmse011500 1 27 bmse011500 1 28 bmse011500 1 29 bmse011500 1 30 bmse011500 1 31 bmse011500 1 32 bmse011500 1 33 bmse011500 1 34 bmse011500 1 35 bmse011500 1 36 bmse011500 1 37 bmse011500 1 38 bmse011500 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 4.6500 bmse011500 1 2 1 1.1095 bmse011500 1 3 1 1.0987 bmse011500 1 4 1 1.0956 bmse011500 1 5 1 1.0840 bmse011500 1 6 1 1.0646 bmse011500 1 7 1 1.0542 bmse011500 1 8 1 1.0380 bmse011500 1 9 1 1.0257 bmse011500 1 10 1 1.0136 bmse011500 1 11 1 3.2824 bmse011500 1 12 1 3.3016 bmse011500 1 13 1 3.3201 bmse011500 1 14 1 3.8227 bmse011500 1 15 1 3.8075 bmse011500 1 16 1 3.8031 bmse011500 1 17 1 3.7649 bmse011500 1 18 1 3.7484 bmse011500 1 19 1 3.7369 bmse011500 1 20 1 3.7310 bmse011500 1 21 1 3.7231 bmse011500 1 22 1 3.7169 bmse011500 1 23 1 3.7114 bmse011500 1 24 1 3.6713 bmse011500 1 25 1 3.6535 bmse011500 1 26 1 0.9082 bmse011500 1 27 1 0.9189 bmse011500 1 28 1 3.2391 bmse011500 1 29 1 3.2131 bmse011500 1 30 1 3.1790 bmse011500 1 31 1 3.1678 bmse011500 1 32 1 3.1579 bmse011500 1 33 1 3.1467 bmse011500 1 34 1 3.1366 bmse011500 1 35 1 3.1256 bmse011500 1 36 1 2.9731 bmse011500 1 37 1 2.9998 bmse011500 1 38 1 2.6027 bmse011500 1 stop_ save_