data_bmse011809 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID bmse011809 _Entry.Title 'EU-OPENSCREEN Compound 102509' _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2023-04-05 _Entry.Accession_date 2023-04-05 _Entry.Last_release_date 2023-08-11 _Entry.Original_release_date 2023-08-11 _Entry.Origination author _Entry.NMR_STAR_version 3.2.10.4 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.12018/bmse011809 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011809 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Entry_ID 1 Sridhar Sreeramulu S. bmse011809 2 Christian Richter C. bmse011809 3 Harald Schwalbe H. bmse011809 4 Hannes Berg . bmse011809 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Entry_ID 1 EUOS bmse011809 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Type _Release.Author _Release.Entry_ID 1 NMR-STAR 3.2.1.18 2023-11-09 original author bmse011809 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 1 bmse011809.mol sdf na 'Structure Definition File' bmse011809 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID bmse011809 _Citation.ID 1 _Citation.PubMed_ID 32533387 _Citation.DOI 10.1007/s10858-020-00327-9 _Citation.Title 'NMR quality control of fragment libraries for screening.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J Biomol NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 74 _Citation.Journal_issue 10-11 _Citation.Journal_ISSN 1573-5001 _Citation.Page_first 555 _Citation.Page_last 563 _Citation.Year 2020 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sridhar Sreeramulu S. bmse011809 1 2 Christian Richter C. bmse011809 1 3 Till Kuehn T. bmse011809 1 4 Kamal Azzaoui K. bmse011809 1 5 'Marcel Jules Jose' Blommers . bmse011809 1 6 Rebecca 'Del Conte' R. bmse011809 1 7 Marco Fragai M. bmse011809 1 8 Nils Trieloff N. bmse011809 1 9 Peter Schmieder P. bmse011809 1 10 Marc Nazare M. bmse011809 1 11 Edgar Specker E. bmse011809 1 12 Vladimir Ivanov V. bmse011809 1 13 Hartmut Oschkinat H. bmse011809 1 14 Lucia Banci L. bmse011809 1 15 Harald Schwalbe H. bmse011809 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011809 _Assembly.ID 1 _Assembly.Name 'EU-OPENSCREEN Compound 102509' _Assembly.Number_of_components 1 _Assembly.Thiol_state 'not present' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _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 chem_comp_1 1 yes native no no bmse011809 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 C1 C bmse011809 1 2 1 1 1 1 C2 C bmse011809 1 3 1 1 1 1 C3 C bmse011809 1 4 1 1 1 1 C4 C bmse011809 1 5 1 1 1 1 C5 C bmse011809 1 6 1 1 1 1 C6 C bmse011809 1 7 1 1 1 1 C7 C bmse011809 1 8 1 1 1 1 C8 C bmse011809 1 9 1 1 1 1 C9 C bmse011809 1 10 1 1 1 1 C10 C bmse011809 1 11 1 1 1 1 C11 C bmse011809 1 12 1 1 1 1 C12 C bmse011809 1 13 1 1 1 1 C13 C bmse011809 1 14 1 1 1 1 C14 C bmse011809 1 15 1 1 1 1 C15 C bmse011809 1 16 1 1 1 1 N16 N bmse011809 1 17 1 1 1 1 N17 N bmse011809 1 18 1 1 1 1 O18 O bmse011809 1 19 1 1 1 1 O19 O bmse011809 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011809 _Entity.ID 1 _Entity.Name 'EU-OPENSCREEN Compound 102509' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_label chem_comp_1 _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components 1 _Entity.Thiol_state 'not present' _Entity.Formula_weight 262.34738 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 chem_comp_1 bmse011809 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 bmse011809 _Chem_comp.Name 'EU-OPENSCREEN Compound 102509' _Chem_comp.Number_atoms_all 19 _Chem_comp.InChI_code InChI=1S/C15H22N2O2/c1-3-17(4-2)15(18)16-13-9-7-11-19-14-10-6-5-8-12(13)14/h5-6,8,10,13H,3-4,7,9,11H2,1-2H3,(H,16,18)/t13-/m0/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Aromatic yes _Chem_comp.Formula C15H22N2O2 _Chem_comp.Formula_weight 262.34738 _Chem_comp.Formula_mono_iso_wt_nat 262.168127954 _Chem_comp.Formula_mono_iso_wt_13C 277.21845052400005 _Chem_comp.Formula_mono_iso_wt_15N 264.16219774 _Chem_comp.Formula_mono_iso_wt_13C_15N 279.21252031000006 _Chem_comp.Image_file_name bmse011809.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011809.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 CCN(CC)C(=O)N[C@H]1CCCOc2ccccc21 SMILES_CANONICAL RDKit 2022.03.5 bmse011809 CCN(CC)C(=O)N[C@H]1CCCOc2ccccc21 SMILES_ISOMERIC RDKit 2022.03.5 bmse011809 CCN(CC)C(=O)N[C@H]1CCCOc2ccccc21 SMILES RDKit 2022.03.5 bmse011809 CCN(C(=O)N[C@H]1CCCOc2c1cccc2)CC SMILES_CANONICAL OpenBabel 3.1.0 bmse011809 CCN(C(=O)N[C@H]1CCCOc2c1cccc2)CC SMILES OpenBabel 3.1.0 bmse011809 InChI=1S/C15H22N2O2/c1-3-17(4-2)15(18)16-13-9-7-11-19-14-10-6-5-8-12(13)14/h5-6,8,10,13H,3-4,7,9,11H2,1-2H3,(H,16,18)/t13-/m0/s1 InChI OpenBabel 3.1.0 bmse011809 ZOBGUXFELJLJLH-ZDUSSCGKSA-N InChI_KEY OpenBabel 3.1.0 bmse011809 InChI=1S/C15H22N2O2/c1-3-17(4-2)15(18)16-13-9-7-11-19-14-10-6-5-8-12(13)14/h5-6,8,10,13H,3-4,7,9,11H2,1-2H3,(H,16,18)/t13-/m0/s1 InChI ALATIS na bmse011809 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 C1 C N 0 no 1 bmse011809 C2 C N 0 no 2 bmse011809 C3 C N 0 no 3 bmse011809 C4 C N 0 no 4 bmse011809 C5 C N 0 yes 5 bmse011809 C6 C N 0 yes 6 bmse011809 C7 C N 0 no 7 bmse011809 C8 C N 0 yes 8 bmse011809 C9 C N 0 no 9 bmse011809 C10 C N 0 yes 10 bmse011809 C11 C N 0 no 11 bmse011809 C12 C N 0 yes 12 bmse011809 C13 C S 0 no 13 bmse011809 C14 C N 0 yes 14 bmse011809 C15 C N 0 no 15 bmse011809 N16 N N 0 no 16 bmse011809 N17 N N 0 no 17 bmse011809 O18 O N 0 no 18 bmse011809 O19 O N 0 no 19 bmse011809 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID C16 C1 ALATIS bmse011809 C17 C2 ALATIS bmse011809 C12 C3 ALATIS bmse011809 C11 C4 ALATIS bmse011809 C18 C5 ALATIS bmse011809 C19 C6 ALATIS bmse011809 C15 C7 ALATIS bmse011809 C9 C8 ALATIS bmse011809 C10 C9 ALATIS bmse011809 C14 C10 ALATIS bmse011809 C13 C11 ALATIS bmse011809 C3 C12 ALATIS bmse011809 C4 C13 ALATIS bmse011809 C6 C14 ALATIS bmse011809 C1 C15 ALATIS bmse011809 N2 N16 ALATIS bmse011809 N5 N17 ALATIS bmse011809 O7 O18 ALATIS bmse011809 O8 O19 ALATIS bmse011809 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 1 covalent SING C3 C1 no N 1 bmse011809 2 covalent SING C4 C2 no N 2 bmse011809 3 covalent AROM C5 C6 yes N 3 bmse011809 4 covalent AROM C8 C5 yes N 4 bmse011809 5 covalent SING C9 C7 no N 5 bmse011809 6 covalent AROM C10 C6 yes N 6 bmse011809 7 covalent SING C11 C7 no N 7 bmse011809 8 covalent AROM C12 C8 yes N 8 bmse011809 9 covalent SING C12 C13 no N 9 bmse011809 10 covalent AROM C12 C14 yes N 10 bmse011809 11 covalent SING C13 C9 no N 11 bmse011809 12 covalent SING C13 N16 no N 12 bmse011809 13 covalent AROM C14 C10 yes N 13 bmse011809 14 covalent SING C14 O19 no N 14 bmse011809 15 amide SING C15 N16 no N 15 bmse011809 16 amide SING C15 N17 no N 16 bmse011809 17 carbonyl DOUB C15 O18 no N 17 bmse011809 18 covalent SING N17 C3 no N 18 bmse011809 19 covalent SING N17 C4 no N 19 bmse011809 20 covalent SING O19 C11 no N 20 bmse011809 stop_ loop_ _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 EU-OPENSCREEN EOS102509 'compound ID' bmse011809 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011809 _Sample.ID 1 _Sample.Name 'sample 1' _Sample.Type solution _Sample.Aggregate_sample_number 1 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 'EU-OPENSCREEN Compound 102509' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 2 mM bmse011809 1 2 'Sodium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011809 1 3 'Sodium chloride' 'natural abundance' . . . . salt 150 mM bmse011809 1 4 DSS 'natural abundance' . . . . reference 10 uM bmse011809 1 5 H2O 'natural abundance' . . . . solvent 95 % bmse011809 1 6 DMSO '[2H U-100%]' . . . . solvent 5 % bmse011809 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 bmse011809 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample conditions 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 7.5 . pH bmse011809 1 pressure 1 . atm bmse011809 1 temperature 298 0.1 K bmse011809 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse011809 _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/ bmse011809 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011809 1 'peak picking' bmse011809 1 processing bmse011809 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID bmse011809 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'spectrometer Bruker' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID bmse011809 _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 $NMR_spectrometer_1 bmse011809 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/ bmse011809 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011809 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011809 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011809 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011809 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID bmse011809 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chem shift ref set' 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 DSS 'methyl protons' ppm 0.0 internal direct 1.0 bmse011809 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID bmse011809 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name 'spectral peaks 1D 1H' _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.Chem_shift_reference_ID 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 bmse011809 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_1 bmse011809 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011809 1 2 bmse011809 1 3 bmse011809 1 4 bmse011809 1 5 bmse011809 1 6 bmse011809 1 7 bmse011809 1 8 bmse011809 1 9 bmse011809 1 10 bmse011809 1 11 bmse011809 1 12 bmse011809 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 2.5702 DMSO bmse011809 1 2 1 4.6544 SUP bmse011809 1 3 1 7.1638 13,17_m bmse011809 1 4 1 3.7938 18_m_Q1 bmse011809 1 5 1 7.0524 19_dd_Q3 bmse011809 1 6 1 0.0354 TMS bmse011809 1 7 1 1.8848 11,14_m bmse011809 1 8 1 1.7701 14_m bmse011809 1 9 1 1.0165 8,9_m bmse011809 1 10 1 3.2033 5,6_m bmse011809 1 11 1 6.9713 16_d_Q2 bmse011809 1 12 1 6.0972 4_d bmse011809 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011809 1 2 bmse011809 1 3 bmse011809 1 4 bmse011809 1 5 bmse011809 1 6 bmse011809 1 7 bmse011809 1 8 bmse011809 1 9 bmse011809 1 10 bmse011809 1 11 bmse011809 1 12 bmse011809 1 13 bmse011809 1 14 bmse011809 1 15 bmse011809 1 16 bmse011809 1 17 bmse011809 1 18 bmse011809 1 19 bmse011809 1 20 bmse011809 1 21 bmse011809 1 22 bmse011809 1 23 bmse011809 1 24 bmse011809 1 25 bmse011809 1 26 bmse011809 1 27 bmse011809 1 28 bmse011809 1 29 bmse011809 1 30 bmse011809 1 31 bmse011809 1 32 bmse011809 1 33 bmse011809 1 34 bmse011809 1 35 bmse011809 1 36 bmse011809 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 2.5638 bmse011809 1 2 1 2.5673 bmse011809 1 3 1 2.5702 bmse011809 1 4 1 2.5731 bmse011809 1 5 1 2.5766 bmse011809 1 6 1 4.6544 bmse011809 1 7 1 7.2114 bmse011809 1 8 1 7.1163 bmse011809 1 9 1 3.8136 bmse011809 1 10 1 3.8041 bmse011809 1 11 1 3.7938 bmse011809 1 12 1 3.7838 bmse011809 1 13 1 3.7740 bmse011809 1 14 1 7.0650 bmse011809 1 15 1 7.0530 bmse011809 1 16 1 7.0530 bmse011809 1 17 1 7.0398 bmse011809 1 18 1 0.0354 bmse011809 1 19 1 1.9607 bmse011809 1 20 1 1.8089 bmse011809 1 21 1 1.7942 bmse011809 1 22 1 1.7895 bmse011809 1 23 1 1.7832 bmse011809 1 24 1 1.7790 bmse011809 1 25 1 1.7719 bmse011809 1 26 1 1.7680 bmse011809 1 27 1 1.7570 bmse011809 1 28 1 1.7460 bmse011809 1 29 1 1.0989 bmse011809 1 30 1 0.9342 bmse011809 1 31 1 3.3026 bmse011809 1 32 1 3.1039 bmse011809 1 33 1 6.9781 bmse011809 1 34 1 6.9644 bmse011809 1 35 1 6.1043 bmse011809 1 36 1 6.0901 bmse011809 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 1.9073 bmse011809 1 2 2 1 0.0000 bmse011809 1 3 3 1 57.0320 bmse011809 1 4 4 1 5.9421 bmse011809 1 5 5 1 7.5560 bmse011809 1 6 6 1 0.0000 bmse011809 1 7 7 1 91.0422 bmse011809 1 8 8 1 4.1291 bmse011809 1 9 9 1 98.7801 bmse011809 1 10 10 1 119.1976 bmse011809 1 11 11 1 0.0000 bmse011809 1 12 12 1 0.0000 bmse011809 1 stop_ save_