data_bmse000837 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000837 _Entry.Title ; cis_1_2_cyclohexanediol ; _Entry.Version_type update _Entry.Submission_date 2011-10-28 _Entry.Accession_date 2011-10-28 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-10-28 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.1.7 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000837 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre . bmse000837 2 Mark Anderson E. bmse000837 3 John Markley L. bmse000837 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse000837 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000837 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000837 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 bmse000837 '1H chemical shifts' 18 bmse000837 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 10 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000837 9 2017-10-12 2017-10-12 update BMRB ; Remediated Experiment_file loop if present and standardized mol and png file tags. ; bmse000837 8 2012-10-17 2011-10-28 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000837 7 2012-09-13 2011-10-28 update BMRB 'Added PubChem SID 126596877 to database loop' bmse000837 6 2012-07-24 2011-10-28 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000837 5 2012-01-19 2011-10-28 update BMRB 'Updating or adding transitions and assignments - again' bmse000837 4 2012-01-19 2011-10-28 update BMRB 'removed existing spectral peaks' bmse000837 3 2011-12-14 2011-10-28 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000837 2 2011-11-03 2011-10-28 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000837 1 2011-10-28 2011-10-28 original BMRB 'Original spectra from MMC' bmse000837 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000837 _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. bmse000837 1 2 T. Barrett T. . bmse000837 1 3 D. Benson D. A. bmse000837 1 4 S. Bryant S. H. bmse000837 1 5 K. Canese K. . bmse000837 1 6 V. Chetvenin V. . bmse000837 1 7 D. Church D. M. bmse000837 1 8 M. DiCuccio M. . bmse000837 1 9 R. Edgar R. . bmse000837 1 10 S. Federhen S. . bmse000837 1 11 L. Geer L. Y. bmse000837 1 12 W. Helmberg W. . bmse000837 1 13 Y. Kapustin Y. . bmse000837 1 14 D. Kenton D. L. bmse000837 1 15 O. Khovayko O. . bmse000837 1 16 D. Lipman D. J. bmse000837 1 17 T. Madden T. L. bmse000837 1 18 D. Maglott D. R. bmse000837 1 19 J. Ostell J. . bmse000837 1 20 K. Pruitt K. D. bmse000837 1 21 G. Schuler G. D. bmse000837 1 22 L. Schriml L. M. bmse000837 1 23 E. Sequeira E. . bmse000837 1 24 S. Sherry S. T. bmse000837 1 25 K. Sirotkin K. . bmse000837 1 26 A. Souvorov A. . bmse000837 1 27 G. Starchenko G. . bmse000837 1 28 T. Suzek T. O. bmse000837 1 29 R. Tatusov R. . bmse000837 1 30 T. Tatusova T. A. bmse000837 1 31 L. Bagner L. . bmse000837 1 32 E. Yaschenko E. . bmse000837 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000837 _Assembly.ID 1 _Assembly.Name cis-1,2-Cyclohexanediol _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 cis-1,2-Cyclohexanediol 1 $entity_1 yes native no no bmse000837 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse000837 _Entity.ID 1 _Entity.Name cis-1,2-Cyclohexanediol _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 bmse000837 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 bmse000837 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 'not applicable' bmse000837 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 bmse000837 _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' bmse000837 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 bmse000837 _Chem_comp.ID 1 _Chem_comp.Name cis-1,2-Cyclohexanediol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000837 _Chem_comp.InChI_code InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+ _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 O2' _Chem_comp.Formula_weight 116.15828 _Chem_comp.Formula_mono_iso_wt_nat 116.0837296294 _Chem_comp.Formula_mono_iso_wt_13C 122.1038586562 _Chem_comp.Formula_mono_iso_wt_15N 116.0837296294 _Chem_comp.Formula_mono_iso_wt_13C_15N 122.1038586562 _Chem_comp.Image_file_name bmse000837.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000837.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 (1R,2S)-cyclohexane-1,2-diol synonym bmse000837 1 '1,2-Cyclohexanediol, cis- (8CI)(9CI)' synonym bmse000837 1 Grandidentol synonym bmse000837 1 cis-1,2-Cyclohexanediol synonym bmse000837 1 cis-1,2-Dihydroxycyclohexane synonym bmse000837 1 cis-Cyclohexane-1,2-diol synonym bmse000837 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/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+ INCHI ALATIS 3.003 bmse000837 1 InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+ INCHI na na bmse000837 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 (1R,2S)-cyclohexane-1,2-diol PUBCHEM_IUPAC_CAS_NAME bmse000837 1 (1R,2S)-cyclohexane-1,2-diol PUBCHEM_IUPAC_NAME bmse000837 1 (1R,2S)-cyclohexane-1,2-diol PUBCHEM_IUPAC_OPENEYE_NAME bmse000837 1 (1R,2S)-cyclohexane-1,2-diol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000837 1 (1R,2S)-cyclohexane-1,2-diol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000837 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1CCC(C(C1)O)O bmse000837 1 isomeric C1CC[C@@H]([C@@H](C1)O)O bmse000837 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 O8 O 2.5369 0.3450 1 bmse000837 1 O7 O 4.2690 1.3450 2 bmse000837 1 C5 C 4.2690 0.3450 3 bmse000837 1 C6 C 3.4030 -0.1550 4 bmse000837 1 C3 C 5.1350 -0.1550 5 bmse000837 1 C4 C 3.4030 -1.1550 6 bmse000837 1 C2 C 4.2690 -1.6550 7 bmse000837 1 C1 C 5.1350 -1.1550 8 bmse000837 1 H18 H 3.4030 0.4650 9 bmse000837 1 H17 H 4.8059 0.6550 10 bmse000837 1 H13 H 5.7456 -0.2627 11 bmse000837 1 H14 H 5.3471 0.4276 12 bmse000837 1 H15 H 2.7924 -1.0473 13 bmse000837 1 H16 H 3.1909 -1.7376 14 bmse000837 1 H11 H 3.8705 -2.1300 15 bmse000837 1 H12 H 4.6675 -2.1300 16 bmse000837 1 H9 H 5.3471 -1.7376 17 bmse000837 1 H10 H 5.7456 -1.0473 18 bmse000837 1 H20 H 2.0000 0.0350 19 bmse000837 1 H19 H 4.8059 1.6550 20 bmse000837 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C8 BMRB bmse000837 1 C1 C1 ALATIS bmse000837 1 C2 C7 BMRB bmse000837 1 C2 C2 ALATIS bmse000837 1 C3 C5 BMRB bmse000837 1 C3 C3 ALATIS bmse000837 1 C4 C6 BMRB bmse000837 1 C4 C4 ALATIS bmse000837 1 C5 C3 BMRB bmse000837 1 C5 C5 ALATIS bmse000837 1 C6 C4 BMRB bmse000837 1 C6 C6 ALATIS bmse000837 1 H10 H18 BMRB bmse000837 1 H10 H10 ALATIS bmse000837 1 H11 H15 BMRB bmse000837 1 H11 H11 ALATIS bmse000837 1 H12 H16 BMRB bmse000837 1 H12 H12 ALATIS bmse000837 1 H13 H11 BMRB bmse000837 1 H13 H13 ALATIS bmse000837 1 H14 H12 BMRB bmse000837 1 H14 H14 ALATIS bmse000837 1 H15 H13 BMRB bmse000837 1 H15 H15 ALATIS bmse000837 1 H16 H14 BMRB bmse000837 1 H16 H16 ALATIS bmse000837 1 H17 H10 BMRB bmse000837 1 H17 H17 ALATIS bmse000837 1 H18 H9 BMRB bmse000837 1 H18 H18 ALATIS bmse000837 1 H19 H20 BMRB bmse000837 1 H19 H19 ALATIS bmse000837 1 H20 H19 BMRB bmse000837 1 H20 H20 ALATIS bmse000837 1 H9 H17 BMRB bmse000837 1 H9 H9 ALATIS bmse000837 1 O7 O2 BMRB bmse000837 1 O7 O7 ALATIS bmse000837 1 O8 O1 BMRB bmse000837 1 O8 O8 ALATIS bmse000837 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 SING C6 O8 bmse000837 1 2 covalent SING O8 H20 bmse000837 1 3 covalent SING C5 O7 bmse000837 1 4 covalent SING O7 H19 bmse000837 1 5 covalent SING C5 C6 bmse000837 1 6 covalent SING C5 C3 bmse000837 1 7 covalent SING C5 H17 bmse000837 1 8 covalent SING C6 C4 bmse000837 1 9 covalent SING C6 H18 bmse000837 1 10 covalent SING C3 C1 bmse000837 1 11 covalent SING C3 H13 bmse000837 1 12 covalent SING C3 H14 bmse000837 1 13 covalent SING C4 C2 bmse000837 1 14 covalent SING C4 H15 bmse000837 1 15 covalent SING C4 H16 bmse000837 1 16 covalent SING C2 C1 bmse000837 1 17 covalent SING C2 H11 bmse000837 1 18 covalent SING C2 H12 bmse000837 1 19 covalent SING C1 H9 bmse000837 1 20 covalent SING C1 H10 bmse000837 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 yes 'Beilstein Registry Number' 1340578 . cis-1,2-Cyclohexanediol 'matching entry' bmse000837 1 yes CAS 1792-81-0 . cis-1,2-Cyclohexanediol 'matching entry' bmse000837 1 no 'CAS Registry' 1792-81-0 'registry number' cis-1,2-Cyclohexanediol 'matching entry' bmse000837 1 no 'CAS Registry' 931-17-9 'registry number' cis-1,2-Cyclohexanediol 'matching entry' bmse000837 1 no ChEBI CHEBI:32329 . cis-1,2-Cyclohexanediol 'matching entry' bmse000837 1 no ChemIDplus 001792810 . cis-1,2-Cyclohexanediol 'matching entry' bmse000837 1 no ChemSpider 83866 . cis-1,2-Cyclohexanediol 'matching entry' bmse000837 1 no KEGG C12313 'compound ID' cis-1,2-Cyclohexanediol 'matching entry' bmse000837 1 yes 'MDL number' MFCD00064944 . cis-1,2-Cyclohexanediol 'matching entry' bmse000837 1 yes MMCD cq_08854 . cis-1,2-Cyclohexanediol 'matching entry' bmse000837 1 no 'NIST Chemistry WebBook' 1464607936 . cis-1,2-Cyclohexanediol 'matching entry' bmse000837 1 no PubChem 10511136 sid cis-1,2-Cyclohexanediol 'matching entry' bmse000837 1 no PubChem 1094757 sid cis-1,2-Cyclohexanediol 'matching entry' bmse000837 1 no PubChem 11533927 sid cis-1,2-Cyclohexanediol 'matching entry' bmse000837 1 no PubChem 126596877 sid cis-1,2-Cyclohexanediol 'matching entry' bmse000837 1 yes PubChem 24862178 sid cis-1,2-Cyclohexanediol 'matching entry' bmse000837 1 no PubChem 44423687 sid cis-1,2-Cyclohexanediol 'matching entry' bmse000837 1 no PubChem 582704 sid cis-1,2-Cyclohexanediol 'matching entry' bmse000837 1 no PubChem 669833 sid cis-1,2-Cyclohexanediol 'matching entry' bmse000837 1 no PubChem 74310821 sid cis-1,2-Cyclohexanediol 'matching entry' bmse000837 1 yes PubChem 92903 cid cis-1,2-Cyclohexanediol 'matching entry' bmse000837 1 no Sigma-Aldrich 361267_ALDRICH . cis-1,2-Cyclohexanediol 'matching entry' bmse000837 1 no ZINC ZINC12358869 . cis-1,2-Cyclohexanediol 'matching entry' bmse000837 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 bmse000837 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000837 _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.Entry_ID _Sample_component.Sample_ID 1 cis-1,2-Cyclohexanediol 'natural abundance' 1 $entity_1 Solute 100 mM sigma/aldrich cis-1,2-Cyclohexanediol bmse000837 1 2 CDCl3 . . . Solvent 100 % . . bmse000837 1 3 TMS . . . Reference 0.01 mM . . bmse000837 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 bmse000837 _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 bmse000837 1 temperature 298 K bmse000837 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000837 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000837 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000837 1 'Data analysis' bmse000837 1 'Peak picking' bmse000837 1 Processing bmse000837 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000837 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000837 _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_500 bmse000837 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000837 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000837 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000837 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000837 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000837 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000837 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000837 1 9 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000837 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 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000837 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000837 1 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000837 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000837 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000837 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000837 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000837 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000837 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000837 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000837 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000837 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000837 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000837 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000837 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000837 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000837 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000837 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000837 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000837 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000837 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000837 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000837 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000837 1 9 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000837 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 bmse000837 _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 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000837 1 H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000837 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 bmse000837 _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 bmse000837 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000837 1 3 '1D 13C' 1 $sample_1 bmse000837 1 4 '1D DEPT90' 1 $sample_1 bmse000837 1 5 '1D DEPT135' 1 $sample_1 bmse000837 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000837 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000837 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000837 1 9 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000837 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_1 bmse000837 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.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C5 C 13 75.84 1 C3 bmse000837 1 2 1 1 1 C6 C 13 75.84 1 C4 bmse000837 1 3 1 1 1 C3 C 13 32.86 1 C5 bmse000837 1 4 1 1 1 C4 C 13 32.86 1 C6 bmse000837 1 5 1 1 1 C2 C 13 24.33 1 C7 bmse000837 1 6 1 1 1 C1 C 13 24.33 1 C8 bmse000837 1 7 1 1 1 H18 H 1 3.35 1 H9 bmse000837 1 8 1 1 1 H17 H 1 3.35 1 H10 bmse000837 1 9 1 1 1 H13 H 1 1.977 4 H11 bmse000837 1 10 1 1 1 H13 H 1 1.261 4 H11 bmse000837 1 11 1 1 1 H14 H 1 1.977 4 H12 bmse000837 1 12 1 1 1 H14 H 1 1.261 4 H12 bmse000837 1 13 1 1 1 H15 H 1 1.977 4 H13 bmse000837 1 14 1 1 1 H15 H 1 1.261 4 H13 bmse000837 1 15 1 1 1 H16 H 1 1.977 4 H14 bmse000837 1 16 1 1 1 H16 H 1 1.261 4 H14 bmse000837 1 17 1 1 1 H11 H 1 1.705 4 H15 bmse000837 1 18 1 1 1 H11 H 1 1.269 4 H15 bmse000837 1 19 1 1 1 H12 H 1 1.705 4 H16 bmse000837 1 20 1 1 1 H12 H 1 1.269 4 H16 bmse000837 1 21 1 1 1 H9 H 1 1.705 4 H17 bmse000837 1 22 1 1 1 H9 H 1 1.269 4 H17 bmse000837 1 23 1 1 1 H10 H 1 1.705 4 H18 bmse000837 1 24 1 1 1 H10 H 1 1.269 4 H18 bmse000837 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 9 bmse000837 1 1 11 bmse000837 1 1 13 bmse000837 1 1 15 bmse000837 1 2 10 bmse000837 1 2 12 bmse000837 1 2 14 bmse000837 1 2 16 bmse000837 1 3 17 bmse000837 1 3 19 bmse000837 1 3 21 bmse000837 1 3 23 bmse000837 1 4 18 bmse000837 1 4 20 bmse000837 1 4 22 bmse000837 1 4 24 bmse000837 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 bmse000837 _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' 6493.50649350649 bmse000837 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 bmse000837 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000837 1 2 bmse000837 1 3 bmse000837 1 4 bmse000837 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1.6 . integration bmse000837 1 2 2 0.5 integration bmse000837 1 3 2 0.5 integration bmse000837 1 4 4 0.5 integration bmse000837 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 3.35 m bmse000837 1 2 1 1.98 m bmse000837 1 3 1 1.71 m bmse000837 1 4 1 1.27 m bmse000837 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_assembly_ID _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 3.35 1 1 1 1 H17 bmse000837 1 1 1 3.35 1 1 1 1 H18 bmse000837 1 2 1 1.98 1 1 1 1 H13 bmse000837 1 2 1 1.98 1 1 1 1 H14 bmse000837 1 2 1 1.98 1 1 1 1 H15 bmse000837 1 2 1 1.98 1 1 1 1 H16 bmse000837 1 3 1 1.71 1 1 1 1 H10 bmse000837 1 3 1 1.71 1 1 1 1 H11 bmse000837 1 3 1 1.71 1 1 1 1 H12 bmse000837 1 3 1 1.71 1 1 1 1 H9 bmse000837 1 4 1 1.27 1 1 1 1 H10 bmse000837 1 4 1 1.27 1 1 1 1 H11 bmse000837 1 4 1 1.27 1 1 1 1 H12 bmse000837 1 4 1 1.27 1 1 1 1 H13 bmse000837 1 4 1 1.27 1 1 1 1 H14 bmse000837 1 4 1 1.27 1 1 1 1 H15 bmse000837 1 4 1 1.27 1 1 1 1 H16 bmse000837 1 4 1 1.27 1 1 1 1 H9 bmse000837 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000837 1 2 bmse000837 1 3 bmse000837 1 4 bmse000837 1 5 bmse000837 1 6 bmse000837 1 7 bmse000837 1 8 bmse000837 1 9 bmse000837 1 10 bmse000837 1 11 bmse000837 1 12 bmse000837 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 43198380 Height bmse000837 1 2 47956460 Height bmse000837 1 3 40991032 Height bmse000837 1 4 14162996 Height bmse000837 1 5 43794196 Height bmse000837 1 6 44315560 Height bmse000837 1 7 47263900 Height bmse000837 1 8 51274728 Height bmse000837 1 9 57710596 Height bmse000837 1 10 52227560 Height bmse000837 1 11 105182320 Height bmse000837 1 12 95752424 Height bmse000837 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 3.360 bmse000837 1 2 1 3.354 bmse000837 1 3 1 3.345 bmse000837 1 4 1 2.762 bmse000837 1 5 1 1.979 bmse000837 1 6 1 1.973 bmse000837 1 7 1 1.968 bmse000837 1 8 1 1.710 bmse000837 1 9 1 1.704 bmse000837 1 10 1 1.700 bmse000837 1 11 1 1.268 bmse000837 1 12 1 1.258 bmse000837 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 bmse000837 _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' 29761.9047619048 bmse000837 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_1 bmse000837 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000837 2 2 bmse000837 2 3 bmse000837 2 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 75.84 bmse000837 2 2 1 32.86 bmse000837 2 3 1 24.33 bmse000837 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_assembly_ID _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 75.84 1 1 1 1 C5 bmse000837 2 1 1 75.84 1 1 1 1 C6 bmse000837 2 2 1 32.86 1 1 1 1 C3 bmse000837 2 2 1 32.86 1 1 1 1 C4 bmse000837 2 3 1 24.33 1 1 1 1 C1 bmse000837 2 3 1 24.33 1 1 1 1 C2 bmse000837 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000837 2 2 bmse000837 2 3 bmse000837 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 424513536 Height bmse000837 2 2 471688928 Height bmse000837 2 3 499431904 Height bmse000837 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 75.858 bmse000837 2 2 1 32.880 bmse000837 2 3 1 24.351 bmse000837 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 bmse000837 _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' 29761.9047619048 bmse000837 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 1 $software_1 bmse000837 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000837 3 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 75.84 bmse000837 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_assembly_ID _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 75.84 1 1 1 1 C5 bmse000837 3 1 1 75.84 1 1 1 1 C6 bmse000837 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 bmse000837 _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' 29761.9047619048 bmse000837 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 1 $software_1 bmse000837 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000837 4 2 bmse000837 4 3 bmse000837 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 75.82 positive bmse000837 4 2 1 32.85 negative bmse000837 4 3 1 24.32 negative bmse000837 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_assembly_ID _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 75.82 1 1 1 1 C5 bmse000837 4 1 1 75.82 1 1 1 1 C6 bmse000837 4 2 1 32.85 1 1 1 1 C3 bmse000837 4 2 1 32.85 1 1 1 1 C4 bmse000837 4 3 1 24.32 1 1 1 1 C1 bmse000837 4 3 1 24.32 1 1 1 1 C2 bmse000837 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000837 _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' 6493.50649350649 bmse000837 5 2 C 13 'Full C' 18225.5360006456 bmse000837 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 bmse000837 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000837 5 2 bmse000837 5 3 bmse000837 5 4 bmse000837 5 5 bmse000837 5 6 bmse000837 5 7 bmse000837 5 8 bmse000837 5 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 3.35 1JCH bmse000837 5 1 2 75.87 1JCH bmse000837 5 2 1 1.97 1JCH bmse000837 5 2 2 32.87 1JCH bmse000837 5 3 1 1.27 1JCH bmse000837 5 3 2 32.87 1JCH bmse000837 5 4 1 1.71 1JCH bmse000837 5 4 2 24.34 1JCH bmse000837 5 5 1 1.27 1JCH bmse000837 5 5 2 24.34 1JCH bmse000837 5 6 1 1.71 LR bmse000837 5 6 2 32.87 LR bmse000837 5 7 1 3.35 LR bmse000837 5 7 2 32.87 LR bmse000837 5 8 1 1.97 LR bmse000837 5 8 2 24.33 LR bmse000837 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_assembly_ID _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 3.35 1 1 1 1 H17 bmse000837 5 1 1 3.35 1 1 1 1 H18 bmse000837 5 1 2 75.87 1 1 1 1 C5 bmse000837 5 1 2 75.87 1 1 1 1 C6 bmse000837 5 2 1 1.97 1 1 1 1 H13 bmse000837 5 2 1 1.97 1 1 1 1 H14 bmse000837 5 2 1 1.97 1 1 1 1 H15 bmse000837 5 2 1 1.97 1 1 1 1 H16 bmse000837 5 2 2 32.87 1 1 1 1 C3 bmse000837 5 2 2 32.87 1 1 1 1 C4 bmse000837 5 3 1 1.27 1 1 1 1 H13 bmse000837 5 3 1 1.27 1 1 1 1 H14 bmse000837 5 3 1 1.27 1 1 1 1 H15 bmse000837 5 3 1 1.27 1 1 1 1 H16 bmse000837 5 3 2 32.87 1 1 1 1 C3 bmse000837 5 3 2 32.87 1 1 1 1 C4 bmse000837 5 4 1 1.71 1 1 1 1 H10 bmse000837 5 4 1 1.71 1 1 1 1 H11 bmse000837 5 4 1 1.71 1 1 1 1 H12 bmse000837 5 4 1 1.71 1 1 1 1 H9 bmse000837 5 4 2 24.34 1 1 1 1 C1 bmse000837 5 4 2 24.34 1 1 1 1 C2 bmse000837 5 5 1 1.27 1 1 1 1 H10 bmse000837 5 5 1 1.27 1 1 1 1 H11 bmse000837 5 5 1 1.27 1 1 1 1 H12 bmse000837 5 5 1 1.27 1 1 1 1 H9 bmse000837 5 5 2 24.34 1 1 1 1 C1 bmse000837 5 5 2 24.34 1 1 1 1 C2 bmse000837 5 6 1 1.71 1 1 1 1 H10 bmse000837 5 6 1 1.71 1 1 1 1 H11 bmse000837 5 6 1 1.71 1 1 1 1 H12 bmse000837 5 6 1 1.71 1 1 1 1 H9 bmse000837 5 6 2 32.87 1 1 1 1 C3 bmse000837 5 6 2 32.87 1 1 1 1 C4 bmse000837 5 7 1 3.35 1 1 1 1 H17 bmse000837 5 7 1 3.35 1 1 1 1 H18 bmse000837 5 7 2 32.87 1 1 1 1 C3 bmse000837 5 7 2 32.87 1 1 1 1 C4 bmse000837 5 8 1 1.97 1 1 1 1 H13 bmse000837 5 8 1 1.97 1 1 1 1 H14 bmse000837 5 8 1 1.97 1 1 1 1 H15 bmse000837 5 8 1 1.97 1 1 1 1 H16 bmse000837 5 8 2 24.33 1 1 1 1 C1 bmse000837 5 8 2 24.33 1 1 1 1 C2 bmse000837 5 stop_ save_