data_bmse011604 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011604 _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/bmse011604 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011604 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. . bmse011604 2 Christian Richter C. . bmse011604 3 Till Kuehn T. . bmse011604 4 Kamal Azzaoui K. . bmse011604 5 Marcel Blommers M. J.J. bmse011604 6 Rebecca 'Del Conte' R. . bmse011604 7 Marco Fragai M. . bmse011604 8 Nils Trieloff N. . bmse011604 9 Peter Schmieder P. . bmse011604 10 Marc Nazare M. . bmse011604 11 Edgar Specker E. . bmse011604 12 Vladimir Ivanov V. . bmse011604 13 Hartmut Oschkinat H. . bmse011604 14 Lucia Banci L. . bmse011604 15 Harald Schwalbe H. . bmse011604 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011604 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011604 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 11 bmse011604 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 . bmse011604 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011604.sdf sdf na 'Structure Definition File' bmse011604 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011604 _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. . bmse011604 1 2 Christian Richter C. . bmse011604 1 3 Till Kuehn T. . bmse011604 1 4 Kamal Azzaoui K. . bmse011604 1 5 Marcel Blommers M. J.J. bmse011604 1 6 Rebecca 'Del Conte' R. . bmse011604 1 7 Marco Fragai M. . bmse011604 1 8 Nils Trieloff N. . bmse011604 1 9 Peter Schmieder P. . bmse011604 1 10 Marc Nazare M. . bmse011604 1 11 Edgar Specker E. . bmse011604 1 12 Vladimir Ivanov V. . bmse011604 1 13 Hartmut Oschkinat H. . bmse011604 1 14 Lucia Banci L. . bmse011604 1 15 Harald Schwalbe H. . bmse011604 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011604 _Assembly.ID 1 _Assembly.Name 2-methyl-N-(piperidin-3-ylmethyl)propanamide _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 Z1262327459 1 $entity_1 yes native no no bmse011604 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 Z1262327459 C1 C bmse011604 1 2 1 1 1 1 Z1262327459 C2 C bmse011604 1 3 1 1 1 1 Z1262327459 C3 C bmse011604 1 4 1 1 1 1 Z1262327459 C4 C bmse011604 1 5 1 1 1 1 Z1262327459 C5 C bmse011604 1 6 1 1 1 1 Z1262327459 C6 C bmse011604 1 7 1 1 1 1 Z1262327459 C7 C bmse011604 1 8 1 1 1 1 Z1262327459 C8 C bmse011604 1 9 1 1 1 1 Z1262327459 C9 C bmse011604 1 10 1 1 1 1 Z1262327459 C10 C bmse011604 1 11 1 1 1 1 Z1262327459 N11 N bmse011604 1 12 1 1 1 1 Z1262327459 N12 N bmse011604 1 13 1 1 1 1 Z1262327459 O13 O bmse011604 1 14 1 1 1 1 Z1262327459 H14 H bmse011604 1 15 1 1 1 1 Z1262327459 H15 H bmse011604 1 16 1 1 1 1 Z1262327459 H16 H bmse011604 1 17 1 1 1 1 Z1262327459 H17 H bmse011604 1 18 1 1 1 1 Z1262327459 H18 H bmse011604 1 19 1 1 1 1 Z1262327459 H19 H bmse011604 1 20 1 1 1 1 Z1262327459 H20 H bmse011604 1 21 1 1 1 1 Z1262327459 H21 H bmse011604 1 22 1 1 1 1 Z1262327459 H22 H bmse011604 1 23 1 1 1 1 Z1262327459 H23 H bmse011604 1 24 1 1 1 1 Z1262327459 H24 H bmse011604 1 25 1 1 1 1 Z1262327459 H25 H bmse011604 1 26 1 1 1 1 Z1262327459 H26 H bmse011604 1 27 1 1 1 1 Z1262327459 H27 H bmse011604 1 28 1 1 1 1 Z1262327459 H28 H bmse011604 1 29 1 1 1 1 Z1262327459 H29 H bmse011604 1 30 1 1 1 1 Z1262327459 H30 H bmse011604 1 31 1 1 1 1 Z1262327459 H31 H bmse011604 1 32 1 1 1 1 Z1262327459 H32 H bmse011604 1 33 1 1 1 1 Z1262327459 H33 H bmse011604 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011604 _Entity.ID 1 _Entity.Name 2-methyl-N-(piperidin-3-ylmethyl)propanamide _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z1262327459 _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 184.2785999999998 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 Z1262327459 $chem_comp_1 bmse011604 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 bmse011604 _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 bmse011604 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 bmse011604 _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' bmse011604 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 bmse011604 _Chem_comp.ID Z1262327459 _Chem_comp.Provenance iNEXT _Chem_comp.Name 2-methyl-N-(piperidin-3-ylmethyl)propanamide _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 33 _Chem_comp.Number_atoms_nh 13 _Chem_comp.InChI_code InChI=1S/C10H20N2O/c1-8(2)10(13)12-7-9-4-3-5-11-6-9/h8-9,11H,3-7H2,1-2H3,(H,12,13)/t9-/m0/s1 _Chem_comp.Synonyms P7_D04 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C10H20N2O _Chem_comp.Formula_weight 184.2785999999998 _Chem_comp.Formula_mono_iso_wt_nat 184.15756327 _Chem_comp.Formula_mono_iso_wt_13C 194.19111165000004 _Chem_comp.Formula_mono_iso_wt_15N 186.151633056 _Chem_comp.Formula_mono_iso_wt_13C_15N 196.18518143600005 _Chem_comp.Image_file_name bmse011604.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011604.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(NCC1CNCCC1)C(C)C SMILES Bruker_TopSpin_FBS na bmse011604 Z1262327459 CC(C)C(=O)NCC1CCCNC1 SMILES_CANONICAL RDKit 2017.09.3 bmse011604 Z1262327459 CC(C)C(=O)NCC1CCCNC1 SMILES_ISOMERIC RDKit 2017.09.3 bmse011604 Z1262327459 CC(C)C(=O)NCC1CCCNC1 SMILES RDKit 2017.09.3 bmse011604 Z1262327459 O=C(C(C)C)NC[C@H]1CCCNC1 SMILES_CANONICAL OpenBabel 2.3.2 bmse011604 Z1262327459 O=C(C(C)C)NC[C@H]1CCCNC1 SMILES OpenBabel 2.3.2 bmse011604 Z1262327459 InChI=1S/C10H20N2O/c1-8(2)10(13)12-7-9-4-3-5-11-6-9/h8-9,11H,3-7H2,1-2H3,(H,12,13)/t9-/m0/s1 InChI OpenBabel 2.3.2 bmse011604 Z1262327459 JCOIHRBJEBTAKD-VIFPVBQESA-N InChI_KEY OpenBabel 2.3.2 bmse011604 Z1262327459 InChI=1S/C10H20N2O/c1-8(2)10(13)12-7-9-4-3-5-11-6-9/h8-9,11H,3-7H2,1-2H3,(H,12,13)/t9-/m0/s1 InChI ALATIS na bmse011604 Z1262327459 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 bmse011604 Z1262327459 C2 C N 0 no 2 bmse011604 Z1262327459 C3 C N 0 no 3 bmse011604 Z1262327459 C4 C N 0 no 4 bmse011604 Z1262327459 C5 C N 0 no 5 bmse011604 Z1262327459 C6 C N 0 no 6 bmse011604 Z1262327459 C7 C N 0 no 7 bmse011604 Z1262327459 C8 C N 0 no 8 bmse011604 Z1262327459 C9 C N 0 no 9 bmse011604 Z1262327459 C10 C N 0 no 10 bmse011604 Z1262327459 N11 N N 0 no 11 bmse011604 Z1262327459 N12 N N 0 no 12 bmse011604 Z1262327459 O13 O N 0 no 13 bmse011604 Z1262327459 H14 H N 0 no 14 bmse011604 Z1262327459 H15 H N 0 no 15 bmse011604 Z1262327459 H16 H N 0 no 16 bmse011604 Z1262327459 H17 H N 0 no 17 bmse011604 Z1262327459 H18 H N 0 no 18 bmse011604 Z1262327459 H19 H N 0 no 19 bmse011604 Z1262327459 H20 H N 0 no 20 bmse011604 Z1262327459 H21 H N 0 no 21 bmse011604 Z1262327459 H22 H N 0 no 22 bmse011604 Z1262327459 H23 H N 0 no 23 bmse011604 Z1262327459 H24 H N 0 no 24 bmse011604 Z1262327459 H25 H N 0 no 25 bmse011604 Z1262327459 H26 H N 0 no 26 bmse011604 Z1262327459 H27 H N 0 no 27 bmse011604 Z1262327459 H28 H N 0 no 28 bmse011604 Z1262327459 H29 H N 0 no 29 bmse011604 Z1262327459 H30 H N 0 no 30 bmse011604 Z1262327459 H31 H N 0 no 31 bmse011604 Z1262327459 H32 H N 0 no 32 bmse011604 Z1262327459 H33 H N 0 no 33 bmse011604 Z1262327459 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C11 C1 bmse011604 Z1262327459 author C12 C2 bmse011604 Z1262327459 author C13 C3 bmse011604 Z1262327459 author C10 C4 bmse011604 Z1262327459 author C9 C5 bmse011604 Z1262327459 author C8 C6 bmse011604 Z1262327459 author C5 C7 bmse011604 Z1262327459 author C6 C8 bmse011604 Z1262327459 author C7 C9 bmse011604 Z1262327459 author C1 C10 bmse011604 Z1262327459 author N3 N11 bmse011604 Z1262327459 author N2 N12 bmse011604 Z1262327459 author O4 O13 bmse011604 Z1262327459 author H27 H14 bmse011604 Z1262327459 author H26 H15 bmse011604 Z1262327459 author H28 H16 bmse011604 Z1262327459 author H29 H17 bmse011604 Z1262327459 author H31 H18 bmse011604 Z1262327459 author H30 H19 bmse011604 Z1262327459 author H32 H20 bmse011604 Z1262327459 author H33 H21 bmse011604 Z1262327459 author H24 H22 bmse011604 Z1262327459 author H25 H23 bmse011604 Z1262327459 author H22 H24 bmse011604 Z1262327459 author H23 H25 bmse011604 Z1262327459 author H20 H26 bmse011604 Z1262327459 author H21 H27 bmse011604 Z1262327459 author H16 H28 bmse011604 Z1262327459 author H17 H29 bmse011604 Z1262327459 author H18 H30 bmse011604 Z1262327459 author H19 H31 bmse011604 Z1262327459 author H15 H32 bmse011604 Z1262327459 author H14 H33 bmse011604 Z1262327459 ALATIS C1 C1 bmse011604 Z1262327459 ALATIS C2 C2 bmse011604 Z1262327459 ALATIS C3 C3 bmse011604 Z1262327459 ALATIS C4 C4 bmse011604 Z1262327459 ALATIS C5 C5 bmse011604 Z1262327459 ALATIS C6 C6 bmse011604 Z1262327459 ALATIS C7 C7 bmse011604 Z1262327459 ALATIS C8 C8 bmse011604 Z1262327459 ALATIS C9 C9 bmse011604 Z1262327459 ALATIS C10 C10 bmse011604 Z1262327459 ALATIS N11 N11 bmse011604 Z1262327459 ALATIS N12 N12 bmse011604 Z1262327459 ALATIS O13 O13 bmse011604 Z1262327459 ALATIS H14 H14 bmse011604 Z1262327459 ALATIS H15 H15 bmse011604 Z1262327459 ALATIS H16 H16 bmse011604 Z1262327459 ALATIS H17 H17 bmse011604 Z1262327459 ALATIS H18 H18 bmse011604 Z1262327459 ALATIS H19 H19 bmse011604 Z1262327459 ALATIS H20 H20 bmse011604 Z1262327459 ALATIS H21 H21 bmse011604 Z1262327459 ALATIS H22 H22 bmse011604 Z1262327459 ALATIS H23 H23 bmse011604 Z1262327459 ALATIS H24 H24 bmse011604 Z1262327459 ALATIS H25 H25 bmse011604 Z1262327459 ALATIS H26 H26 bmse011604 Z1262327459 ALATIS H27 H27 bmse011604 Z1262327459 ALATIS H28 H28 bmse011604 Z1262327459 ALATIS H29 H29 bmse011604 Z1262327459 ALATIS H30 H30 bmse011604 Z1262327459 ALATIS H31 H31 bmse011604 Z1262327459 ALATIS H32 H32 bmse011604 Z1262327459 ALATIS H33 H33 bmse011604 Z1262327459 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 bmse011604 Z1262327459 2 covalent SING C1 C8 no N 2 bmse011604 Z1262327459 3 covalent SING C1 H14 no N 3 bmse011604 Z1262327459 4 covalent SING C1 H15 no N 4 bmse011604 Z1262327459 5 covalent SING C1 H16 no N 5 bmse011604 Z1262327459 6 covalent SING C2 C8 no N 6 bmse011604 Z1262327459 7 covalent SING C2 H17 no N 7 bmse011604 Z1262327459 8 covalent SING C2 H18 no N 8 bmse011604 Z1262327459 9 covalent SING C2 H19 no N 9 bmse011604 Z1262327459 10 covalent SING C3 C4 no N 10 bmse011604 Z1262327459 11 covalent SING C3 H20 no N 11 bmse011604 Z1262327459 12 covalent SING C3 H21 no N 12 bmse011604 Z1262327459 13 covalent SING C4 C9 no N 13 bmse011604 Z1262327459 14 covalent SING C4 H22 no N 14 bmse011604 Z1262327459 15 covalent SING C4 H23 no N 15 bmse011604 Z1262327459 16 covalent SING C5 C3 no N 16 bmse011604 Z1262327459 17 covalent SING C5 N11 no N 17 bmse011604 Z1262327459 18 covalent SING C5 H24 no N 18 bmse011604 Z1262327459 19 covalent SING C5 H25 no N 19 bmse011604 Z1262327459 20 covalent SING C6 C9 no N 20 bmse011604 Z1262327459 21 covalent SING C6 H26 no N 21 bmse011604 Z1262327459 22 covalent SING C6 H27 no N 22 bmse011604 Z1262327459 23 covalent SING C7 N12 no N 23 bmse011604 Z1262327459 24 covalent SING C7 H28 no N 24 bmse011604 Z1262327459 25 covalent SING C7 H29 no N 25 bmse011604 Z1262327459 26 covalent SING C8 C10 no N 26 bmse011604 Z1262327459 27 covalent SING C8 H30 no N 27 bmse011604 Z1262327459 28 covalent SING C9 C7 no N 28 bmse011604 Z1262327459 29 covalent SING C9 H31 no N 29 bmse011604 Z1262327459 30 covalent SING N11 C6 no N 30 bmse011604 Z1262327459 31 covalent SING N11 H32 no N 31 bmse011604 Z1262327459 32 amide SING N12 C10 no N 32 bmse011604 Z1262327459 33 covalent SING N12 H33 no N 33 bmse011604 Z1262327459 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011604 _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 Z1262327459 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011604 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011604 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011604 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011604 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011604 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011604 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011604 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 bmse011604 _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 bmse011604 1 pressure 1 . atm bmse011604 1 temperature 298 0.1 K bmse011604 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011604 _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/ bmse011604 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011604 1 'peak picking' bmse011604 1 processing bmse011604 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 bmse011604 _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 bmse011604 _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 bmse011604 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/ bmse011604 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011604 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011604 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011604 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011604 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 bmse011604 _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 bmse011604 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 bmse011604 _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 bmse011604 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 bmse011604 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011604 1 2 bmse011604 1 3 bmse011604 1 4 bmse011604 1 5 bmse011604 1 6 bmse011604 1 7 bmse011604 1 8 bmse011604 1 9 bmse011604 1 10 bmse011604 1 11 bmse011604 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 3.2774 5_m_Q3 bmse011604 1 2 1 4.6500 SUP bmse011604 1 3 1 1.0279 10,11,12_m bmse011604 1 4 1 1.6037 13_m bmse011604 1 5 1 1.9040 7,8_m bmse011604 1 6 1 2.8205 9_m bmse011604 1 7 1 3.0587 6,9_m_Q2 bmse011604 1 8 1 1.7954 13_m bmse011604 1 9 1 2.4205 8_sept bmse011604 1 10 1 2.6031 DMSO bmse011604 1 11 1 1.1599 10_m_Q1 bmse011604 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 11.0039 bmse011604 1 2 2 1 0.0000 bmse011604 1 3 3 1 48.6070 bmse011604 1 4 4 1 3.7244 bmse011604 1 5 5 1 84.5547 bmse011604 1 6 6 1 5.8541 bmse011604 1 7 7 1 59.0993 bmse011604 1 8 8 1 2.7877 bmse011604 1 9 9 1 6.9692 bmse011604 1 10 10 1 1.6506 bmse011604 1 11 11 1 4.7775 bmse011604 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011604 1 2 bmse011604 1 3 bmse011604 1 4 bmse011604 1 5 bmse011604 1 6 bmse011604 1 7 bmse011604 1 8 bmse011604 1 9 bmse011604 1 10 bmse011604 1 11 bmse011604 1 12 bmse011604 1 13 bmse011604 1 14 bmse011604 1 15 bmse011604 1 16 bmse011604 1 17 bmse011604 1 18 bmse011604 1 19 bmse011604 1 20 bmse011604 1 21 bmse011604 1 22 bmse011604 1 23 bmse011604 1 24 bmse011604 1 25 bmse011604 1 26 bmse011604 1 27 bmse011604 1 28 bmse011604 1 29 bmse011604 1 30 bmse011604 1 31 bmse011604 1 32 bmse011604 1 33 bmse011604 1 34 bmse011604 1 35 bmse011604 1 36 bmse011604 1 37 bmse011604 1 38 bmse011604 1 39 bmse011604 1 40 bmse011604 1 41 bmse011604 1 42 bmse011604 1 43 bmse011604 1 44 bmse011604 1 45 bmse011604 1 46 bmse011604 1 47 bmse011604 1 48 bmse011604 1 49 bmse011604 1 50 bmse011604 1 51 bmse011604 1 52 bmse011604 1 53 bmse011604 1 54 bmse011604 1 55 bmse011604 1 56 bmse011604 1 57 bmse011604 1 58 bmse011604 1 59 bmse011604 1 60 bmse011604 1 61 bmse011604 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 3.3049 bmse011604 1 2 1 3.2776 bmse011604 1 3 1 3.2556 bmse011604 1 4 1 3.2499 bmse011604 1 5 1 4.6500 bmse011604 1 6 1 1.0684 bmse011604 1 7 1 0.9874 bmse011604 1 8 1 1.6440 bmse011604 1 9 1 1.6376 bmse011604 1 10 1 1.6310 bmse011604 1 11 1 1.6225 bmse011604 1 12 1 1.6222 bmse011604 1 13 1 1.6158 bmse011604 1 14 1 1.6093 bmse011604 1 15 1 1.6088 bmse011604 1 16 1 1.5980 bmse011604 1 17 1 1.5921 bmse011604 1 18 1 1.5855 bmse011604 1 19 1 1.5767 bmse011604 1 20 1 1.5701 bmse011604 1 21 1 1.5633 bmse011604 1 22 1 1.9744 bmse011604 1 23 1 1.8335 bmse011604 1 24 1 2.8449 bmse011604 1 25 1 2.8392 bmse011604 1 26 1 2.8233 bmse011604 1 27 1 2.8180 bmse011604 1 28 1 2.8016 bmse011604 1 29 1 2.7961 bmse011604 1 30 1 3.1079 bmse011604 1 31 1 3.0095 bmse011604 1 32 1 1.8094 bmse011604 1 33 1 1.8066 bmse011604 1 34 1 1.7964 bmse011604 1 35 1 1.7940 bmse011604 1 36 1 1.7866 bmse011604 1 37 1 1.7843 bmse011604 1 38 1 1.7815 bmse011604 1 39 1 2.3856 bmse011604 1 40 1 2.3974 bmse011604 1 41 1 2.4089 bmse011604 1 42 1 2.4205 bmse011604 1 43 1 2.4320 bmse011604 1 44 1 2.4436 bmse011604 1 45 1 2.4553 bmse011604 1 46 1 2.6058 bmse011604 1 47 1 2.6027 bmse011604 1 48 1 2.6003 bmse011604 1 49 1 1.2076 bmse011604 1 50 1 1.2010 bmse011604 1 51 1 1.1860 bmse011604 1 52 1 1.1854 bmse011604 1 53 1 1.1799 bmse011604 1 54 1 1.1787 bmse011604 1 55 1 1.1649 bmse011604 1 56 1 1.1592 bmse011604 1 57 1 1.1442 bmse011604 1 58 1 1.1378 bmse011604 1 59 1 1.1323 bmse011604 1 60 1 1.1248 bmse011604 1 61 1 1.1121 bmse011604 1 stop_ save_