data_bmse000097 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000097 _Entry.Title indole _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000097 _Entry.BMRB_internal_directory_name indole loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000097 2 Ian Lewis ? bmse000097 3 Gareth Westler ? bmse000097 4 Mark Anderson E. bmse000097 5 John Markley L. bmse000097 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000097 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000097 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 bmse000097 '1H chemical shifts' 6 bmse000097 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000097 2 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000097 3 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000097 4 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000097 5 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000097 6 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000097 7 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000097 8 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000097 9 2009-06-16 2006-02-23 update BMRB 'Corrected indirect ratio for TMS' bmse000097 10 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000097 11 2010-03-08 2006-02-23 update Author 'updated peak lists and data because of new referencing' bmse000097 12 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000097 13 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000097 14 2011-01-28 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000097 15 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000097 16 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000097 17 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000097 18 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000097 19 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000097 20 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from indole for database consistency' bmse000097 21 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000097 22 2011-12-16 2006-02-23 update BMRB 'Standardized solvent' bmse000097 23 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164936 to database loop' bmse000097 24 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000097 25 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000097 26 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000097 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000097 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 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 D. Wheeler D. L. bmse000097 1 2 T. Barrett T. ? bmse000097 1 3 D. Benson D. A. bmse000097 1 4 S. Bryant S. H. bmse000097 1 5 K. Canese K. ? bmse000097 1 6 V. Chetvenin V. ? bmse000097 1 7 D. Church D. M. bmse000097 1 8 M. DiCuccio M. ? bmse000097 1 9 R. Edgar R. ? bmse000097 1 10 S. Federhen S. ? bmse000097 1 11 L. Geer L. Y. bmse000097 1 12 W. Helmberg W. ? bmse000097 1 13 Y. Kapustin Y. ? bmse000097 1 14 D. Kenton D. L. bmse000097 1 15 O. Khovayko O. ? bmse000097 1 16 D. Lipman D. J. bmse000097 1 17 T. Madden T. L. bmse000097 1 18 D. Maglott D. R. bmse000097 1 19 J. Ostell J. ? bmse000097 1 20 K. Pruitt K. D. bmse000097 1 21 G. Schuler G. D. bmse000097 1 22 L. Schriml L. M. bmse000097 1 23 E. Sequeira E. ? bmse000097 1 24 S. Sherry S. T. bmse000097 1 25 K. Sirotkin K. ? bmse000097 1 26 A. Souvorov A. ? bmse000097 1 27 G. Starchenko G. ? bmse000097 1 28 T. Suzek T. O. bmse000097 1 29 R. Tatusov R. ? bmse000097 1 30 T. Tatusova T. A. bmse000097 1 31 L. Bagner L. ? bmse000097 1 32 E. Yaschenko E. ? bmse000097 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000097 _Assembly.ID 1 _Assembly.Name Indole _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' 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 indole 1 $indole yes native no no bmse000097 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_indole _Entity.Sf_category entity _Entity.Sf_framecode indole _Entity.Entry_ID bmse000097 _Entity.ID 1 _Entity.Name indole _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000097 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 bmse000097 _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.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $indole n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000097 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 bmse000097 _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 $indole 'chemical synthesis' bmse000097 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 bmse000097 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Indole _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C8 H7 N' _Chem_comp.Formula_weight 117.1478800000 _Chem_comp.Formula_mono_iso_wt_nat 117.05784923 _Chem_comp.Formula_mono_iso_wt_13C 125.084687932 _Chem_comp.Formula_mono_iso_wt_15N 118.054884123 _Chem_comp.Formula_mono_iso_wt_13C_15N 126.0817228255 _Chem_comp.Image_file_name bmse000097.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000097.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'Indol [German]' synonym bmse000097 1 Ketole synonym bmse000097 1 1-Benzo(b)pyrrole synonym bmse000097 1 Benzopyrrole synonym bmse000097 1 2,3-Benzopyrole synonym bmse000097 1 1H-Indole synonym bmse000097 1 2,3-Benzopyrrole synonym bmse000097 1 1-Azaindene synonym bmse000097 1 Indole synonym bmse000097 1 1-Benzazole synonym bmse000097 1 INDOLE synonym bmse000097 1 Indol synonym bmse000097 1 'Indole (natural)' synonym bmse000097 1 stop_ 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 InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H INCHI na na bmse000097 1 InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H INCHI ALATIS 3.003 bmse000097 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID 1H-indole IUPAC bmse000097 1 1H-indole IUPAC_TRADITIONAL bmse000097 1 1H-indole IUPAC_CAS bmse000097 1 1H-indole IUPAC_OPENEYE bmse000097 1 1H-indole IUPAC_SYSTEMATIC bmse000097 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1=CC=C2C(=C1)C=CN2 bmse000097 1 canonical C1=CC=C2C(=C1)C=CN2 bmse000097 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C 2.0000 -0.6970 1 bmse000097 1 C2 C 2.0000 0.3030 2 bmse000097 1 C3 C 2.8660 -1.1970 3 bmse000097 1 C4 C 2.8660 0.8030 4 bmse000097 1 C5 C 4.6783 -1.0018 5 bmse000097 1 C6 C 5.2619 -0.1970 6 bmse000097 1 C7 C 3.7321 -0.6970 7 bmse000097 1 C8 C 3.7321 0.3030 8 bmse000097 1 N9 N 4.6783 0.6077 9 bmse000097 1 H10 H 1.4631 -1.0070 10 bmse000097 1 H11 H 1.4631 0.6130 11 bmse000097 1 H12 H 2.8660 -1.8170 12 bmse000097 1 H13 H 2.8660 1.4230 13 bmse000097 1 H14 H 4.8709 -1.5911 14 bmse000097 1 H15 H 5.8819 -0.1970 15 bmse000097 1 H16 H 4.8709 1.1970 16 bmse000097 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000097 1 C2 C2 BMRB bmse000097 1 C3 C3 BMRB bmse000097 1 C4 C4 BMRB bmse000097 1 C5 C5 BMRB bmse000097 1 C6 C6 BMRB bmse000097 1 C7 C7 BMRB bmse000097 1 C8 C8 BMRB bmse000097 1 N9 N9 BMRB bmse000097 1 H10 H10 BMRB bmse000097 1 H11 H11 BMRB bmse000097 1 H12 H12 BMRB bmse000097 1 H13 H13 BMRB bmse000097 1 H14 H14 BMRB bmse000097 1 H15 H15 BMRB bmse000097 1 H16 H16 BMRB bmse000097 1 C1 C1 ALATIS bmse000097 1 C2 C2 ALATIS bmse000097 1 C3 C3 ALATIS bmse000097 1 C4 C4 ALATIS bmse000097 1 C5 C5 ALATIS bmse000097 1 C6 C6 ALATIS bmse000097 1 C7 C7 ALATIS bmse000097 1 C8 C8 ALATIS bmse000097 1 N9 N9 ALATIS bmse000097 1 H10 H10 ALATIS bmse000097 1 H11 H11 ALATIS bmse000097 1 H12 H12 ALATIS bmse000097 1 H13 H13 ALATIS bmse000097 1 H14 H14 ALATIS bmse000097 1 H15 H15 ALATIS bmse000097 1 H16 H16 ALATIS bmse000097 1 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB C1 C2 bmse000097 1 2 covalent SING C1 C3 bmse000097 1 3 covalent SING C1 H10 bmse000097 1 4 covalent SING C2 C4 bmse000097 1 5 covalent SING C2 H11 bmse000097 1 6 covalent DOUB C3 C7 bmse000097 1 7 covalent SING C3 H12 bmse000097 1 8 covalent DOUB C4 C8 bmse000097 1 9 covalent SING C4 H13 bmse000097 1 10 covalent DOUB C5 C6 bmse000097 1 11 covalent SING C5 C7 bmse000097 1 12 covalent SING C5 H14 bmse000097 1 13 covalent SING C6 N9 bmse000097 1 14 covalent SING C6 H15 bmse000097 1 15 covalent SING C7 C8 bmse000097 1 16 covalent SING C8 N9 bmse000097 1 17 covalent SING N9 H16 bmse000097 1 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_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85164936 sid Indole 'matching entry' bmse000097 1 no PubChem 151597 sid Indole 'matching entry' bmse000097 1 no PubChem 798 cid Indole 'matching entry' bmse000097 1 no PubChem 3747 sid Indole 'matching entry' bmse000097 1 no KEGG C00463 'compound ID' Indole 'matching entry' bmse000097 1 no 'CAS Registry' 120-72-9 'registry number' Indole 'matching entry' bmse000097 1 no CHEBI 16881 ? Indole 'matching entry' bmse000097 1 no HSDB 599 ? Indole 'matching entry' bmse000097 1 no NSC 1964 ? Indole 'matching entry' bmse000097 1 no CCRIS 4421 ? Indole 'matching entry' bmse000097 1 no EINECS 204-420-7 ? Indole 'matching entry' bmse000097 1 no 'FEMA No.' 2593 ? Indole 'matching entry' bmse000097 1 no PDB IND 'Chemical Component' Indole 'matching entry' bmse000097 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000097 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000097 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Indole 'natural abundance' 1 $indole Solute 100 mM Sigma indole i3408 bmse000097 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000097 1 3 TMS ? 1 ? Reference 0.03 %V ? ? ? bmse000097 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 bmse000097 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse000097 1 temperature 298 K bmse000097 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000097 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000097 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000097 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000097 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000097 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000097 2 Processing bmse000097 2 'Data analysis' bmse000097 2 'Peak picking' bmse000097 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000097 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000097 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000097 3 'Peak picking' bmse000097 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000097 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000097 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000097 4 'Peak picking' bmse000097 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000097 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000097 _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 $Bruker_DMX_400 bmse000097 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000097 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000097 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000097 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000097 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000097 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000097 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000097 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000097 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000097 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000097 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000097 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000097 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000097 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000097 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000097 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000097 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000097 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000097 _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 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000097 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000097 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000097 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000097 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000097 1 3 '1D 13C' 1 $sample_1 bmse000097 1 4 '1D DEPT90' 1 $sample_1 bmse000097 1 5 '1D DEPT135' 1 $sample_1 bmse000097 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000097 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000097 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 122.027 1 C1 ? bmse000097 1 2 1 1 1 C2 C 13 124.201 1 C2 ? bmse000097 1 3 1 1 1 C3 C 13 122.954 1 C3 'Theoretical calculations used for assignment' bmse000097 1 4 1 1 1 C4 C 13 113.254 1 C4 ? bmse000097 1 5 1 1 1 C5 C 13 104.816 1 C5 'Theoretical calculations used for assignment' bmse000097 1 6 1 1 1 C6 C 13 126.360 1 C6 ? bmse000097 1 7 1 1 1 H10 H 1 7.051 1 H10 ? bmse000097 1 8 1 1 1 H11 H 1 7.126 1 H11 ? bmse000097 1 9 1 1 1 H12 H 1 7.583 1 H12 ? bmse000097 1 10 1 1 1 H13 H 1 7.299 1 H13 ? bmse000097 1 11 1 1 1 H14 H 1 6.482 1 H14 ? bmse000097 1 12 1 1 1 H15 H 1 7.097 1 H15 ? bmse000097 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000097 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000097 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_2 bmse000097 1 2 $software_4 bmse000097 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000097 1 2 bmse000097 1 3 bmse000097 1 4 bmse000097 1 5 bmse000097 1 6 bmse000097 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.650 d bmse000097 1 2 1 7.366 d bmse000097 1 3 1 7.193 m bmse000097 1 4 1 7.164 s bmse000097 1 5 1 7.118 t bmse000097 1 6 1 6.549 s bmse000097 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.650 1 1 1 H12 bmse000097 1 2 1 7.366 1 1 1 H13 bmse000097 1 3 1 7.193 1 1 1 H11 bmse000097 1 4 1 7.164 1 1 1 H15 bmse000097 1 5 1 7.118 1 1 1 H10 bmse000097 1 6 1 6.549 1 1 1 H14 bmse000097 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000097 1 2 bmse000097 1 3 bmse000097 1 4 bmse000097 1 5 bmse000097 1 6 bmse000097 1 7 bmse000097 1 8 bmse000097 1 9 bmse000097 1 10 bmse000097 1 11 bmse000097 1 12 bmse000097 1 13 bmse000097 1 14 bmse000097 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 67.171 Height bmse000097 1 2 72.553 Height bmse000097 1 3 63.979 Height bmse000097 1 4 79.055 Height bmse000097 1 5 32.519 Height bmse000097 1 6 37.554 Height bmse000097 1 7 71.808 Height bmse000097 1 8 98.429 Height bmse000097 1 9 99.763 Height bmse000097 1 10 62.276 Height bmse000097 1 11 54.159 Height bmse000097 1 12 77.469 Height bmse000097 1 13 32.332 Height bmse000097 1 14 84.407 Height bmse000097 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 7.659 bmse000097 1 2 1 7.638 bmse000097 1 3 1 7.375 bmse000097 1 4 1 7.355 bmse000097 1 5 1 7.216 bmse000097 1 6 1 7.212 bmse000097 1 7 1 7.193 bmse000097 1 8 1 7.172 bmse000097 1 9 1 7.164 bmse000097 1 10 1 7.156 bmse000097 1 11 1 7.137 bmse000097 1 12 1 7.118 bmse000097 1 13 1 7.099 bmse000097 1 14 1 6.549 bmse000097 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000097 _Spectral_peak_list.ID 2 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 25062.656641604 bmse000097 2 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_2 bmse000097 2 2 $software_4 bmse000097 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000097 2 2 bmse000097 2 3 bmse000097 2 4 bmse000097 2 5 bmse000097 2 6 bmse000097 2 7 bmse000097 2 8 bmse000097 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 135.736 s bmse000097 2 2 1 127.815 ? bmse000097 2 3 1 124.120 ? bmse000097 2 4 1 121.961 ? bmse000097 2 5 1 120.714 ? bmse000097 2 6 1 119.787 ? bmse000097 2 7 1 111.014 ? bmse000097 2 8 1 102.576 ? bmse000097 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 3 1 124.120 1 1 1 C6 bmse000097 2 4 1 121.961 1 1 1 C2 bmse000097 2 5 1 120.714 1 1 1 C3 bmse000097 2 6 1 119.787 1 1 1 C1 bmse000097 2 7 1 111.014 1 1 1 C4 bmse000097 2 8 1 102.576 1 1 1 C5 bmse000097 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000097 2 2 bmse000097 2 3 bmse000097 2 4 bmse000097 2 5 bmse000097 2 6 bmse000097 2 7 bmse000097 2 8 bmse000097 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 7.493 Height bmse000097 2 2 10.446 Height bmse000097 2 3 54.023 Height bmse000097 2 4 79.898 Height bmse000097 2 5 68.780 Height bmse000097 2 6 69.212 Height bmse000097 2 7 64.011 Height bmse000097 2 8 68.608 Height bmse000097 2 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 1 135.761 bmse000097 2 2 1 127.828 bmse000097 2 3 1 124.149 bmse000097 2 4 1 121.986 bmse000097 2 5 1 120.738 bmse000097 2 6 1 119.816 bmse000097 2 7 1 111.036 bmse000097 2 8 1 102.602 bmse000097 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000097 _Spectral_peak_list.ID 3 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 17123.2876712329 bmse000097 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000097 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000097 3 2 bmse000097 3 3 bmse000097 3 4 bmse000097 3 5 bmse000097 3 6 bmse000097 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 124.114 s bmse000097 3 2 1 121.954 ? bmse000097 3 3 1 120.707 ? bmse000097 3 4 1 119.788 ? bmse000097 3 5 1 111.005 ? bmse000097 3 6 1 102.571 ? bmse000097 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 124.114 1 1 1 C6 bmse000097 3 2 1 121.954 1 1 1 C2 bmse000097 3 3 1 120.707 1 1 1 C3 bmse000097 3 4 1 119.788 1 1 1 C1 bmse000097 3 5 1 111.005 1 1 1 C4 bmse000097 3 6 1 102.571 1 1 1 C5 bmse000097 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000097 _Spectral_peak_list.ID 4 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 17123.2876712329 bmse000097 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000097 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000097 4 2 bmse000097 4 3 bmse000097 4 4 bmse000097 4 5 bmse000097 4 6 bmse000097 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 124.114 positive s bmse000097 4 2 1 121.954 positive ? bmse000097 4 3 1 120.707 positive ? bmse000097 4 4 1 119.788 positive ? bmse000097 4 5 1 111.005 positive ? bmse000097 4 6 1 102.571 positive ? bmse000097 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 124.114 1 1 1 C6 bmse000097 4 2 1 121.954 1 1 1 C2 bmse000097 4 3 1 120.707 1 1 1 C3 bmse000097 4 4 1 119.788 1 1 1 C1 bmse000097 4 5 1 111.005 1 1 1 C4 bmse000097 4 6 1 102.571 1 1 1 C5 bmse000097 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000097 _Spectral_peak_list.ID 5 _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 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000097 5 2 C 13 'Full C' 4024.95471925941 bmse000097 5 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 bmse000097 5 3 $software_3 bmse000097 5 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 '1 bond' bmse000097 5 2 ? bmse000097 5 3 ? bmse000097 5 4 ? bmse000097 5 5 ? bmse000097 5 6 ? bmse000097 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.583 bmse000097 5 1 2 122.995 bmse000097 5 2 1 7.300 bmse000097 5 2 2 113.287 bmse000097 5 3 1 7.127 bmse000097 5 3 2 124.225 bmse000097 5 4 1 7.098 bmse000097 5 4 2 126.403 bmse000097 5 5 1 7.052 bmse000097 5 5 2 122.077 bmse000097 5 6 1 6.482 bmse000097 5 6 2 104.816 bmse000097 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.583 1 1 1 H12 'Long range coupling with peak(s) 5' bmse000097 5 1 2 122.995 1 1 1 C3 ? bmse000097 5 2 1 7.300 1 1 1 H13 'Long range coupling with peak(s) 3' bmse000097 5 2 2 113.287 1 1 1 C4 ? bmse000097 5 3 1 7.127 1 1 1 H11 'Long range coupling with peak(s) 2, 5' bmse000097 5 3 2 124.225 1 1 1 C2 ? bmse000097 5 4 1 7.098 1 1 1 H15 'Long range coupling with peak(s) 6' bmse000097 5 4 2 126.403 1 1 1 C6 ? bmse000097 5 5 1 7.052 1 1 1 H10 'Long range coupling with peak(s) 1, 3' bmse000097 5 5 2 122.077 1 1 1 C1 ? bmse000097 5 6 1 6.482 1 1 1 H14 'Long range coupling with peak(s) 4' bmse000097 5 6 2 104.816 1 1 1 C5 ? bmse000097 5 stop_ save_