data_bmse011492 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011492 _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/bmse011492 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011492 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. . bmse011492 2 Christian Richter C. . bmse011492 3 Till Kuehn T. . bmse011492 4 Kamal Azzaoui K. . bmse011492 5 Marcel Blommers M. J.J. bmse011492 6 Rebecca 'Del Conte' R. . bmse011492 7 Marco Fragai M. . bmse011492 8 Nils Trieloff N. . bmse011492 9 Peter Schmieder P. . bmse011492 10 Marc Nazare M. . bmse011492 11 Edgar Specker E. . bmse011492 12 Vladimir Ivanov V. . bmse011492 13 Hartmut Oschkinat H. . bmse011492 14 Lucia Banci L. . bmse011492 15 Harald Schwalbe H. . bmse011492 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011492 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011492 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 9 bmse011492 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 . bmse011492 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011492.sdf sdf na 'Structure Definition File' bmse011492 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011492 _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. . bmse011492 1 2 Christian Richter C. . bmse011492 1 3 Till Kuehn T. . bmse011492 1 4 Kamal Azzaoui K. . bmse011492 1 5 Marcel Blommers M. J.J. bmse011492 1 6 Rebecca 'Del Conte' R. . bmse011492 1 7 Marco Fragai M. . bmse011492 1 8 Nils Trieloff N. . bmse011492 1 9 Peter Schmieder P. . bmse011492 1 10 Marc Nazare M. . bmse011492 1 11 Edgar Specker E. . bmse011492 1 12 Vladimir Ivanov V. . bmse011492 1 13 Hartmut Oschkinat H. . bmse011492 1 14 Lucia Banci L. . bmse011492 1 15 Harald Schwalbe H. . bmse011492 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011492 _Assembly.ID 1 _Assembly.Name (2R)-N,2-dimethyl-N-propan-2-ylmorpholine-4-sulfonamide _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 Z416341642 1 $entity_1 yes native no no bmse011492 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 Z416341642 C1 C bmse011492 1 2 1 1 1 1 Z416341642 C2 C bmse011492 1 3 1 1 1 1 Z416341642 C3 C bmse011492 1 4 1 1 1 1 Z416341642 C4 C bmse011492 1 5 1 1 1 1 Z416341642 C5 C bmse011492 1 6 1 1 1 1 Z416341642 C6 C bmse011492 1 7 1 1 1 1 Z416341642 C7 C bmse011492 1 8 1 1 1 1 Z416341642 C8 C bmse011492 1 9 1 1 1 1 Z416341642 C9 C bmse011492 1 10 1 1 1 1 Z416341642 N10 N bmse011492 1 11 1 1 1 1 Z416341642 N11 N bmse011492 1 12 1 1 1 1 Z416341642 O12 O bmse011492 1 13 1 1 1 1 Z416341642 O13 O bmse011492 1 14 1 1 1 1 Z416341642 O14 O bmse011492 1 15 1 1 1 1 Z416341642 S15 S bmse011492 1 16 1 1 1 1 Z416341642 H16 H bmse011492 1 17 1 1 1 1 Z416341642 H17 H bmse011492 1 18 1 1 1 1 Z416341642 H18 H bmse011492 1 19 1 1 1 1 Z416341642 H19 H bmse011492 1 20 1 1 1 1 Z416341642 H20 H bmse011492 1 21 1 1 1 1 Z416341642 H21 H bmse011492 1 22 1 1 1 1 Z416341642 H22 H bmse011492 1 23 1 1 1 1 Z416341642 H23 H bmse011492 1 24 1 1 1 1 Z416341642 H24 H bmse011492 1 25 1 1 1 1 Z416341642 H25 H bmse011492 1 26 1 1 1 1 Z416341642 H26 H bmse011492 1 27 1 1 1 1 Z416341642 H27 H bmse011492 1 28 1 1 1 1 Z416341642 H28 H bmse011492 1 29 1 1 1 1 Z416341642 H29 H bmse011492 1 30 1 1 1 1 Z416341642 H30 H bmse011492 1 31 1 1 1 1 Z416341642 H31 H bmse011492 1 32 1 1 1 1 Z416341642 H32 H bmse011492 1 33 1 1 1 1 Z416341642 H33 H bmse011492 1 34 1 1 1 1 Z416341642 H34 H bmse011492 1 35 1 1 1 1 Z416341642 H35 H bmse011492 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011492 _Entity.ID 1 _Entity.Name (2R)-N,2-dimethyl-N-propan-2-ylmorpholine-4-sulfonamide _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z416341642 _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 236.33169999999984 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 Z416341642 $chem_comp_1 bmse011492 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 bmse011492 _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 bmse011492 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 bmse011492 _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' bmse011492 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 bmse011492 _Chem_comp.ID Z416341642 _Chem_comp.Provenance iNEXT _Chem_comp.Name (2R)-N,2-dimethyl-N-propan-2-ylmorpholine-4-sulfonamide _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 35 _Chem_comp.Number_atoms_nh 15 _Chem_comp.InChI_code InChI=1S/C9H20N2O3S/c1-8(2)10(4)15(12,13)11-5-6-14-9(3)7-11/h8-9H,5-7H2,1-4H3/t9-/m1/s1 _Chem_comp.Synonyms P6_D02 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C9H20N2O3S _Chem_comp.Formula_weight 236.33169999999984 _Chem_comp.Formula_mono_iso_wt_nat 236.11946351 _Chem_comp.Formula_mono_iso_wt_13C 245.14965705200004 _Chem_comp.Formula_mono_iso_wt_15N 238.113533296 _Chem_comp.Formula_mono_iso_wt_13C_15N 247.14372683800005 _Chem_comp.Image_file_name bmse011492.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011492.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=S(=O)(N(C)C(C)C)N1CCOC(C)C1 SMILES Bruker_TopSpin_FBS na bmse011492 Z416341642 CC1CN(S(=O)(=O)N(C)C(C)C)CCO1 SMILES_CANONICAL RDKit 2017.09.3 bmse011492 Z416341642 CC1CN(S(=O)(=O)N(C)C(C)C)CCO1 SMILES_ISOMERIC RDKit 2017.09.3 bmse011492 Z416341642 CC1CN(S(=O)(=O)N(C)C(C)C)CCO1 SMILES RDKit 2017.09.3 bmse011492 Z416341642 C[C@H]1OCCN(C1)S(=O)(=O)N(C(C)C)C SMILES_CANONICAL OpenBabel 2.3.2 bmse011492 Z416341642 C[C@H]1OCCN(C1)S(=O)(=O)N(C(C)C)C SMILES OpenBabel 2.3.2 bmse011492 Z416341642 InChI=1S/C9H20N2O3S/c1-8(2)10(4)15(12,13)11-5-6-14-9(3)7-11/h8-9H,5-7H2,1-4H3/t9-/m1/s1 InChI OpenBabel 2.3.2 bmse011492 Z416341642 XYVINBFQYYSZBX-SECBINFHSA-N InChI_KEY OpenBabel 2.3.2 bmse011492 Z416341642 InChI=1S/C9H20N2O3S/c1-8(2)10(4)15(12,13)11-5-6-14-9(3)7-11/h8-9H,5-7H2,1-4H3/t9-/m1/s1 InChI ALATIS na bmse011492 Z416341642 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 bmse011492 Z416341642 C2 C N 0 no 2 bmse011492 Z416341642 C3 C N 0 no 3 bmse011492 Z416341642 C4 C N 0 no 4 bmse011492 Z416341642 C5 C N 0 no 5 bmse011492 Z416341642 C6 C N 0 no 6 bmse011492 Z416341642 C7 C N 0 no 7 bmse011492 Z416341642 C8 C N 0 no 8 bmse011492 Z416341642 C9 C N 0 no 9 bmse011492 Z416341642 N10 N N 0 no 10 bmse011492 Z416341642 N11 N N 0 no 11 bmse011492 Z416341642 O12 O N 0 no 12 bmse011492 Z416341642 O13 O N 0 no 13 bmse011492 Z416341642 O14 O N 0 no 14 bmse011492 Z416341642 S15 S N 0 no 15 bmse011492 Z416341642 H16 H N 0 no 16 bmse011492 Z416341642 H17 H N 0 no 17 bmse011492 Z416341642 H18 H N 0 no 18 bmse011492 Z416341642 H19 H N 0 no 19 bmse011492 Z416341642 H20 H N 0 no 20 bmse011492 Z416341642 H21 H N 0 no 21 bmse011492 Z416341642 H22 H N 0 no 22 bmse011492 Z416341642 H23 H N 0 no 23 bmse011492 Z416341642 H24 H N 0 no 24 bmse011492 Z416341642 H25 H N 0 no 25 bmse011492 Z416341642 H26 H N 0 no 26 bmse011492 Z416341642 H27 H N 0 no 27 bmse011492 Z416341642 H28 H N 0 no 28 bmse011492 Z416341642 H29 H N 0 no 29 bmse011492 Z416341642 H30 H N 0 no 30 bmse011492 Z416341642 H31 H N 0 no 31 bmse011492 Z416341642 H32 H N 0 no 32 bmse011492 Z416341642 H33 H N 0 no 33 bmse011492 Z416341642 H34 H N 0 no 34 bmse011492 Z416341642 H35 H N 0 no 35 bmse011492 Z416341642 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C13 C1 bmse011492 Z416341642 author C14 C2 bmse011492 Z416341642 author C15 C3 bmse011492 Z416341642 author C12 C4 bmse011492 Z416341642 author C7 C5 bmse011492 Z416341642 author C11 C6 bmse011492 Z416341642 author C4 C7 bmse011492 Z416341642 author C9 C8 bmse011492 Z416341642 author C10 C9 bmse011492 Z416341642 author N3 N10 bmse011492 Z416341642 author N2 N11 bmse011492 Z416341642 author O5 O12 bmse011492 Z416341642 author O6 O13 bmse011492 Z416341642 author O8 O14 bmse011492 Z416341642 author S1 S15 bmse011492 Z416341642 author H27 H16 bmse011492 Z416341642 author H28 H17 bmse011492 Z416341642 author H29 H18 bmse011492 Z416341642 author H31 H19 bmse011492 Z416341642 author H32 H20 bmse011492 Z416341642 author H30 H21 bmse011492 Z416341642 author H34 H22 bmse011492 Z416341642 author H33 H23 bmse011492 Z416341642 author H35 H24 bmse011492 Z416341642 author H25 H25 bmse011492 Z416341642 author H24 H26 bmse011492 Z416341642 author H26 H27 bmse011492 Z416341642 author H18 H28 bmse011492 Z416341642 author H19 H29 bmse011492 Z416341642 author H22 H30 bmse011492 Z416341642 author H23 H31 bmse011492 Z416341642 author H16 H32 bmse011492 Z416341642 author H17 H33 bmse011492 Z416341642 author H20 H34 bmse011492 Z416341642 author H21 H35 bmse011492 Z416341642 ALATIS C1 C1 bmse011492 Z416341642 ALATIS C2 C2 bmse011492 Z416341642 ALATIS C3 C3 bmse011492 Z416341642 ALATIS C4 C4 bmse011492 Z416341642 ALATIS C5 C5 bmse011492 Z416341642 ALATIS C6 C6 bmse011492 Z416341642 ALATIS C7 C7 bmse011492 Z416341642 ALATIS C8 C8 bmse011492 Z416341642 ALATIS C9 C9 bmse011492 Z416341642 ALATIS N10 N10 bmse011492 Z416341642 ALATIS N11 N11 bmse011492 Z416341642 ALATIS O12 O12 bmse011492 Z416341642 ALATIS O13 O13 bmse011492 Z416341642 ALATIS O14 O14 bmse011492 Z416341642 ALATIS S15 S15 bmse011492 Z416341642 ALATIS H16 H16 bmse011492 Z416341642 ALATIS H17 H17 bmse011492 Z416341642 ALATIS H18 H18 bmse011492 Z416341642 ALATIS H19 H19 bmse011492 Z416341642 ALATIS H20 H20 bmse011492 Z416341642 ALATIS H21 H21 bmse011492 Z416341642 ALATIS H22 H22 bmse011492 Z416341642 ALATIS H23 H23 bmse011492 Z416341642 ALATIS H24 H24 bmse011492 Z416341642 ALATIS H25 H25 bmse011492 Z416341642 ALATIS H26 H26 bmse011492 Z416341642 ALATIS H27 H27 bmse011492 Z416341642 ALATIS H28 H28 bmse011492 Z416341642 ALATIS H29 H29 bmse011492 Z416341642 ALATIS H30 H30 bmse011492 Z416341642 ALATIS H31 H31 bmse011492 Z416341642 ALATIS H32 H32 bmse011492 Z416341642 ALATIS H33 H33 bmse011492 Z416341642 ALATIS H34 H34 bmse011492 Z416341642 ALATIS H35 H35 bmse011492 Z416341642 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 DOUB O12 S15 no N 1 bmse011492 Z416341642 2 covalent DOUB O13 S15 no N 2 bmse011492 Z416341642 3 covalent SING C1 C8 no N 3 bmse011492 Z416341642 4 covalent SING C1 H16 no N 4 bmse011492 Z416341642 5 covalent SING C1 H17 no N 5 bmse011492 Z416341642 6 covalent SING C1 H18 no N 6 bmse011492 Z416341642 7 covalent SING C2 C8 no N 7 bmse011492 Z416341642 8 covalent SING C2 H19 no N 8 bmse011492 Z416341642 9 covalent SING C2 H20 no N 9 bmse011492 Z416341642 10 covalent SING C2 H21 no N 10 bmse011492 Z416341642 11 covalent SING C3 C9 no N 11 bmse011492 Z416341642 12 covalent SING C3 H22 no N 12 bmse011492 Z416341642 13 covalent SING C3 H23 no N 13 bmse011492 Z416341642 14 covalent SING C3 H24 no N 14 bmse011492 Z416341642 15 covalent SING C4 N10 no N 15 bmse011492 Z416341642 16 covalent SING C4 H25 no N 16 bmse011492 Z416341642 17 covalent SING C4 H26 no N 17 bmse011492 Z416341642 18 covalent SING C4 H27 no N 18 bmse011492 Z416341642 19 covalent SING C5 N11 no N 19 bmse011492 Z416341642 20 covalent SING C5 H28 no N 20 bmse011492 Z416341642 21 covalent SING C5 H29 no N 21 bmse011492 Z416341642 22 covalent SING C6 C5 no N 22 bmse011492 Z416341642 23 covalent SING C6 H30 no N 23 bmse011492 Z416341642 24 covalent SING C6 H31 no N 24 bmse011492 Z416341642 25 covalent SING C7 N11 no N 25 bmse011492 Z416341642 26 covalent SING C7 H32 no N 26 bmse011492 Z416341642 27 covalent SING C7 H33 no N 27 bmse011492 Z416341642 28 covalent SING C8 N10 no N 28 bmse011492 Z416341642 29 covalent SING C8 H34 no N 29 bmse011492 Z416341642 30 covalent SING C9 C7 no N 30 bmse011492 Z416341642 31 covalent SING C9 H35 no N 31 bmse011492 Z416341642 32 covalent SING N10 S15 no N 32 bmse011492 Z416341642 33 covalent SING N11 S15 no N 33 bmse011492 Z416341642 34 covalent SING O14 C6 no N 34 bmse011492 Z416341642 35 covalent SING O14 C9 no N 35 bmse011492 Z416341642 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' NWP 'comp ID' bmse011492 Z416341642 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011492 _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 Z416341642 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011492 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011492 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011492 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011492 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011492 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011492 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011492 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 bmse011492 _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 bmse011492 1 pressure 1 . atm bmse011492 1 temperature 298 0.1 K bmse011492 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011492 _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/ bmse011492 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011492 1 'peak picking' bmse011492 1 processing bmse011492 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 bmse011492 _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 bmse011492 _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 bmse011492 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/ bmse011492 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011492 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011492 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011492 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011492 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 bmse011492 _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 bmse011492 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 bmse011492 _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 bmse011492 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 bmse011492 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011492 1 2 bmse011492 1 3 bmse011492 1 4 bmse011492 1 5 bmse011492 1 6 bmse011492 1 7 bmse011492 1 8 bmse011492 1 9 bmse011492 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 bmse011492 1 2 1 2.8415 7_m_Q2 bmse011492 1 3 1 2.6032 DMSO bmse011492 1 4 1 2.5377 7_m_Q1 bmse011492 1 5 1 3.6198 9,10_m bmse011492 1 6 1 3.8984 11_m bmse011492 1 7 1 2.6639 12_s bmse011492 1 8 1 3.3216 4_m bmse011492 1 9 1 1.0714 13,14,15_m bmse011492 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 bmse011492 1 2 2 1 5.4800 bmse011492 1 3 3 1 1.9532 bmse011492 1 4 4 1 7.5194 bmse011492 1 5 5 1 77.7399 bmse011492 1 6 6 1 4.7474 bmse011492 1 7 7 1 0.0000 bmse011492 1 8 8 1 74.1191 bmse011492 1 9 9 1 115.5475 bmse011492 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011492 1 2 bmse011492 1 3 bmse011492 1 4 bmse011492 1 5 bmse011492 1 6 bmse011492 1 7 bmse011492 1 8 bmse011492 1 9 bmse011492 1 10 bmse011492 1 11 bmse011492 1 12 bmse011492 1 13 bmse011492 1 14 bmse011492 1 15 bmse011492 1 16 bmse011492 1 17 bmse011492 1 18 bmse011492 1 19 bmse011492 1 20 bmse011492 1 21 bmse011492 1 22 bmse011492 1 23 bmse011492 1 24 bmse011492 1 25 bmse011492 1 26 bmse011492 1 27 bmse011492 1 28 bmse011492 1 29 bmse011492 1 30 bmse011492 1 31 bmse011492 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 bmse011492 1 2 1 2.8643 bmse011492 1 3 1 2.8588 bmse011492 1 4 1 2.8442 bmse011492 1 5 1 2.8387 bmse011492 1 6 1 2.8242 bmse011492 1 7 1 2.8187 bmse011492 1 8 1 2.5967 bmse011492 1 9 1 2.6001 bmse011492 1 10 1 2.6031 bmse011492 1 11 1 2.6062 bmse011492 1 12 1 2.6097 bmse011492 1 13 1 2.5565 bmse011492 1 14 1 2.5393 bmse011492 1 15 1 2.5362 bmse011492 1 16 1 2.5189 bmse011492 1 17 1 3.6846 bmse011492 1 18 1 3.5551 bmse011492 1 19 1 3.9261 bmse011492 1 20 1 3.9149 bmse011492 1 21 1 3.9037 bmse011492 1 22 1 3.8927 bmse011492 1 23 1 3.8784 bmse011492 1 24 1 3.8761 bmse011492 1 25 1 3.8731 bmse011492 1 26 1 3.8707 bmse011492 1 27 1 2.6639 bmse011492 1 28 1 3.3834 bmse011492 1 29 1 3.2599 bmse011492 1 30 1 1.1677 bmse011492 1 31 1 0.9752 bmse011492 1 stop_ save_