data_bmse012601 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID bmse012601 _Entry.Title (1R)-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine _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/bmse012601 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse012601 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. bmse012601 2 Christian Richter C. bmse012601 3 Harald Schwalbe H. bmse012601 4 Hannes Berg . bmse012601 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Entry_ID 1 EUOS bmse012601 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 bmse012601 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 1 bmse012601.mol sdf na 'Structure Definition File' bmse012601 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID bmse012601 _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. bmse012601 1 2 Christian Richter C. bmse012601 1 3 Till Kuehn T. bmse012601 1 4 Kamal Azzaoui K. bmse012601 1 5 'Marcel Jules Jose' Blommers . bmse012601 1 6 Rebecca 'Del Conte' R. bmse012601 1 7 Marco Fragai M. bmse012601 1 8 Nils Trieloff N. bmse012601 1 9 Peter Schmieder P. bmse012601 1 10 Marc Nazare M. bmse012601 1 11 Edgar Specker E. bmse012601 1 12 Vladimir Ivanov V. bmse012601 1 13 Hartmut Oschkinat H. bmse012601 1 14 Lucia Banci L. bmse012601 1 15 Harald Schwalbe H. bmse012601 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse012601 _Assembly.ID 1 _Assembly.Name (1R)-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine _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 bmse012601 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 bmse012601 1 2 1 1 1 1 C2 C bmse012601 1 3 1 1 1 1 C3 C bmse012601 1 4 1 1 1 1 C4 C bmse012601 1 5 1 1 1 1 C5 C bmse012601 1 6 1 1 1 1 C6 C bmse012601 1 7 1 1 1 1 C7 C bmse012601 1 8 1 1 1 1 C8 C bmse012601 1 9 1 1 1 1 N9 N bmse012601 1 10 1 1 1 1 N10 N bmse012601 1 11 1 1 1 1 O11 O bmse012601 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse012601 _Entity.ID 1 _Entity.Name (1R)-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine _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 154.20956 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 bmse012601 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 bmse012601 _Chem_comp.Name (1R)-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine _Chem_comp.Number_atoms_all 11 _Chem_comp.InChI_code InChI=1S/C8H14N2O/c1-10(2)7(6-9)8-4-3-5-11-8/h3-5,7H,6,9H2,1-2H3/t7-/m1/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Aromatic yes _Chem_comp.Formula C8H14N2O _Chem_comp.Formula_weight 154.20956 _Chem_comp.Formula_mono_iso_wt_nat 154.110613078 _Chem_comp.Formula_mono_iso_wt_13C 162.13745178200003 _Chem_comp.Formula_mono_iso_wt_15N 156.104682864 _Chem_comp.Formula_mono_iso_wt_13C_15N 164.13152156800004 _Chem_comp.Image_file_name bmse012601.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse012601.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 CN(C)[C@H](CN)c1ccco1 SMILES_CANONICAL RDKit 2022.03.5 bmse012601 CN(C)[C@H](CN)c1ccco1 SMILES_ISOMERIC RDKit 2022.03.5 bmse012601 CN(C)[C@H](CN)c1ccco1 SMILES RDKit 2022.03.5 bmse012601 NC[C@H](c1ccco1)N(C)C SMILES_CANONICAL OpenBabel 3.1.0 bmse012601 NC[C@H](c1ccco1)N(C)C SMILES OpenBabel 3.1.0 bmse012601 InChI=1S/C8H14N2O/c1-10(2)7(6-9)8-4-3-5-11-8/h3-5,7H,6,9H2,1-2H3/t7-/m1/s1 InChI OpenBabel 3.1.0 bmse012601 AZJFCUDCKGDHOQ-SSDOTTSWSA-N InChI_KEY OpenBabel 3.1.0 bmse012601 InChI=1S/C8H14N2O/c1-10(2)7(6-9)8-4-3-5-11-8/h3-5,7H,6,9H2,1-2H3/t7-/m1/s1 InChI ALATIS na bmse012601 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID b'(1R)-1-furan-2-yl-N,N-dimethylethane-1,2-diamine' 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse012601 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 bmse012601 C2 C N 0 no 2 bmse012601 C3 C N 0 yes 3 bmse012601 C4 C N 0 yes 4 bmse012601 C5 C N 0 yes 5 bmse012601 C6 C N 0 no 6 bmse012601 C7 C R 0 no 7 bmse012601 C8 C N 0 yes 8 bmse012601 N9 N N 0 no 9 bmse012601 N10 N N 0 no 10 bmse012601 O11 O N 0 yes 11 bmse012601 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID C10 C1 ALATIS bmse012601 C11 C2 ALATIS bmse012601 C7 C3 ALATIS bmse012601 C5 C4 ALATIS bmse012601 C6 C5 ALATIS bmse012601 C9 C6 ALATIS bmse012601 C2 C7 ALATIS bmse012601 C1 C8 ALATIS bmse012601 N8 N9 ALATIS bmse012601 N4 N10 ALATIS bmse012601 O3 O11 ALATIS bmse012601 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 AROM C4 C3 yes N 1 bmse012601 2 covalent AROM C5 C3 yes N 2 bmse012601 3 covalent SING C7 C6 no N 3 bmse012601 4 covalent SING C7 N10 no N 4 bmse012601 5 covalent AROM C8 C4 yes N 5 bmse012601 6 covalent SING C8 C7 no N 6 bmse012601 7 covalent AROM C8 O11 yes N 7 bmse012601 8 covalent SING N9 C6 no N 8 bmse012601 9 covalent SING N10 C1 no N 9 bmse012601 10 covalent SING N10 C2 no N 10 bmse012601 11 covalent AROM O11 C5 yes N 11 bmse012601 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 EOS103418 'compound ID' bmse012601 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse012601 _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 (1R)-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine 'natural abundance' 1 $assembly_1 1 $entity_1 solute 2 mM bmse012601 1 2 'Sodium phosphate' 'natural abundance' . . . . buffer 25 mM bmse012601 1 3 'Sodium chloride' 'natural abundance' . . . . salt 150 mM bmse012601 1 4 DSS 'natural abundance' . . . . reference 10 uM bmse012601 1 5 H2O 'natural abundance' . . . . solvent 95 % bmse012601 1 6 DMSO '[2H U-100%]' . . . . solvent 5 % bmse012601 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 bmse012601 _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 bmse012601 1 pressure 1 . atm bmse012601 1 temperature 298 0.1 K bmse012601 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse012601 _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/ bmse012601 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse012601 1 'peak picking' bmse012601 1 processing bmse012601 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 bmse012601 _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 bmse012601 _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 bmse012601 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/ bmse012601 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse012601 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse012601 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse012601 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse012601 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 bmse012601 _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 bmse012601 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 bmse012601 _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 bmse012601 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 bmse012601 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse012601 1 2 bmse012601 1 3 bmse012601 1 4 bmse012601 1 5 bmse012601 1 6 bmse012601 1 7 bmse012601 1 8 bmse012601 1 9 bmse012601 1 10 bmse012601 1 11 bmse012601 1 12 bmse012601 1 13 bmse012601 1 14 bmse012601 1 15 bmse012601 1 16 bmse012601 1 17 bmse012601 1 18 bmse012601 1 19 bmse012601 1 20 bmse012601 1 21 bmse012601 1 22 bmse012601 1 23 bmse012601 1 24 bmse012601 1 25 bmse012601 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 2.0496 s_1H bmse012601 1 2 1 3.8983 t_4H bmse012601 1 3 1 0.7505 m_3H bmse012601 1 4 1 2.1938 m_4H bmse012601 1 5 1 3.4235 m_3H bmse012601 1 6 1 0.0364 TMS bmse012601 1 7 1 2.5529 DMSO bmse012601 1 8 1 2.4212 m_3H bmse012601 1 9 1 1.7900 s_1H bmse012601 1 10 1 2.3173 m_6H bmse012601 1 11 1 3.5290 dd_2H bmse012601 1 12 1 7.4724 d_1H bmse012601 1 13 1 3.6452 m_3H_Q1 bmse012601 1 14 1 2.2504 s_6H bmse012601 1 15 1 2.1057 m_2H bmse012601 1 16 1 3.2988 d_9H bmse012601 1 17 1 2.5702 DMSO bmse012601 1 18 1 3.0766 s_1H bmse012601 1 19 1 2.9743 m_1H bmse012601 1 20 1 6.4614 d_4H bmse012601 1 21 1 1.2055 d_1H bmse012601 1 22 1 7.5001 d_3H bmse012601 1 23 1 1.1627 s_4H bmse012601 1 24 1 6.4066 m_9H bmse012601 1 25 1 -0.1080 DSS bmse012601 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse012601 1 2 bmse012601 1 3 bmse012601 1 4 bmse012601 1 5 bmse012601 1 6 bmse012601 1 7 bmse012601 1 8 bmse012601 1 9 bmse012601 1 10 bmse012601 1 11 bmse012601 1 12 bmse012601 1 13 bmse012601 1 14 bmse012601 1 15 bmse012601 1 16 bmse012601 1 17 bmse012601 1 18 bmse012601 1 19 bmse012601 1 20 bmse012601 1 21 bmse012601 1 22 bmse012601 1 23 bmse012601 1 24 bmse012601 1 25 bmse012601 1 26 bmse012601 1 27 bmse012601 1 28 bmse012601 1 29 bmse012601 1 30 bmse012601 1 31 bmse012601 1 32 bmse012601 1 33 bmse012601 1 34 bmse012601 1 35 bmse012601 1 36 bmse012601 1 37 bmse012601 1 38 bmse012601 1 39 bmse012601 1 40 bmse012601 1 41 bmse012601 1 42 bmse012601 1 43 bmse012601 1 44 bmse012601 1 45 bmse012601 1 46 bmse012601 1 47 bmse012601 1 48 bmse012601 1 49 bmse012601 1 50 bmse012601 1 51 bmse012601 1 52 bmse012601 1 53 bmse012601 1 54 bmse012601 1 55 bmse012601 1 56 bmse012601 1 57 bmse012601 1 58 bmse012601 1 59 bmse012601 1 60 bmse012601 1 61 bmse012601 1 62 bmse012601 1 63 bmse012601 1 64 bmse012601 1 65 bmse012601 1 66 bmse012601 1 67 bmse012601 1 68 bmse012601 1 69 bmse012601 1 70 bmse012601 1 71 bmse012601 1 72 bmse012601 1 73 bmse012601 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 2.0496 bmse012601 1 2 1 3.8853 bmse012601 1 3 1 3.8981 bmse012601 1 4 1 3.9112 bmse012601 1 5 1 0.7686 bmse012601 1 6 1 0.7578 bmse012601 1 7 1 0.7451 bmse012601 1 8 1 0.7324 bmse012601 1 9 1 2.2106 bmse012601 1 10 1 2.1960 bmse012601 1 11 1 2.1851 bmse012601 1 12 1 2.1770 bmse012601 1 13 1 3.4525 bmse012601 1 14 1 3.4417 bmse012601 1 15 1 3.4329 bmse012601 1 16 1 3.4223 bmse012601 1 17 1 3.4066 bmse012601 1 18 1 3.4046 bmse012601 1 19 1 3.3973 bmse012601 1 20 1 3.3946 bmse012601 1 21 1 0.0364 bmse012601 1 22 1 2.5529 bmse012601 1 23 1 2.4557 bmse012601 1 24 1 2.4524 bmse012601 1 25 1 2.4495 bmse012601 1 26 1 2.4301 bmse012601 1 27 1 2.3999 bmse012601 1 28 1 2.3930 bmse012601 1 29 1 2.3867 bmse012601 1 30 1 1.7900 bmse012601 1 31 1 2.3334 bmse012601 1 32 1 2.3012 bmse012601 1 33 1 3.5424 bmse012601 1 34 1 3.5351 bmse012601 1 35 1 3.5230 bmse012601 1 36 1 3.5157 bmse012601 1 37 1 7.4747 bmse012601 1 38 1 7.4701 bmse012601 1 39 1 3.7010 bmse012601 1 40 1 3.6914 bmse012601 1 41 1 3.6700 bmse012601 1 42 1 3.6658 bmse012601 1 43 1 3.6625 bmse012601 1 44 1 3.6587 bmse012601 1 45 1 3.6556 bmse012601 1 46 1 3.6516 bmse012601 1 47 1 3.6483 bmse012601 1 48 1 3.6356 bmse012601 1 49 1 3.6128 bmse012601 1 50 1 3.5978 bmse012601 1 51 1 3.5893 bmse012601 1 52 1 2.2504 bmse012601 1 53 1 2.1088 bmse012601 1 54 1 2.1026 bmse012601 1 55 1 3.3053 bmse012601 1 56 1 3.2922 bmse012601 1 57 1 2.5702 bmse012601 1 58 1 3.0766 bmse012601 1 59 1 2.9786 bmse012601 1 60 1 2.9701 bmse012601 1 61 1 6.4641 bmse012601 1 62 1 6.4587 bmse012601 1 63 1 1.2115 bmse012601 1 64 1 1.1996 bmse012601 1 65 1 7.5014 bmse012601 1 66 1 7.4989 bmse012601 1 67 1 1.1627 bmse012601 1 68 1 6.4214 bmse012601 1 69 1 6.4172 bmse012601 1 70 1 6.4141 bmse012601 1 71 1 6.4089 bmse012601 1 72 1 6.3918 bmse012601 1 73 1 -0.1080 bmse012601 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 bmse012601 1 2 2 1 7.7545 bmse012601 1 3 3 1 7.2542 bmse012601 1 4 4 1 6.7122 bmse012601 1 5 5 1 4.9671 bmse012601 1 6 6 1 0.0000 bmse012601 1 7 7 1 0.0000 bmse012601 1 8 8 1 6.8998 bmse012601 1 9 9 1 0.0000 bmse012601 1 10 10 1 19.2611 bmse012601 1 11 11 1 11.6317 bmse012601 1 12 12 1 0.0000 bmse012601 1 13 13 1 5.5866 bmse012601 1 14 14 1 0.0000 bmse012601 1 15 15 1 3.7522 bmse012601 1 16 16 1 0.0000 bmse012601 1 17 17 1 0.0000 bmse012601 1 18 18 1 0.0000 bmse012601 1 19 19 1 5.1280 bmse012601 1 20 20 1 0.0000 bmse012601 1 21 21 1 0.0000 bmse012601 1 22 22 1 0.0000 bmse012601 1 23 23 1 0.0000 bmse012601 1 24 24 1 4.4401 bmse012601 1 25 25 1 0.0000 bmse012601 1 stop_ save_