data_bmse000970 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000970 _Entry.Title 1_octanol _Entry.Version_type update _Entry.Submission_date 2012-06-11 _Entry.Accession_date 2012-06-11 _Entry.Last_release_date 2012-11-30 _Entry.Original_release_date 2012-06-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000970 _Entry.BMRB_internal_directory_name 1_octanol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000970 2 Mark Anderson E. bmse000970 3 John Markley L. bmse000970 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 bmse000970 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000970 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000970 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 14 bmse000970 '1H chemical shifts' 17 bmse000970 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-06-12 2012-06-11 original BMRB 'Original spectra from MMC' bmse000970 2 2012-07-12 2012-06-11 update BMRB 'Added 1H_2 to experiments' bmse000970 3 2012-09-13 2012-06-11 update BMRB 'Added PubChem SID 144080971 to database loop' bmse000970 4 2012-09-18 2012-06-11 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000970 5 2012-10-17 2012-06-11 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000970 6 2012-11-30 2012-06-11 update BMRB 'removed existing spectral peaks' bmse000970 7 2012-11-30 2012-06-11 update BMRB 'Updating assignments with fixed assignment file' bmse000970 8 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000970 9 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000970 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000970 _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. bmse000970 1 2 T. Barrett T. ? bmse000970 1 3 D. Benson D. A. bmse000970 1 4 S. Bryant S. H. bmse000970 1 5 K. Canese K. ? bmse000970 1 6 V. Chetvenin V. ? bmse000970 1 7 D. Church D. M. bmse000970 1 8 M. DiCuccio M. ? bmse000970 1 9 R. Edgar R. ? bmse000970 1 10 S. Federhen S. ? bmse000970 1 11 L. Geer L. Y. bmse000970 1 12 W. Helmberg W. ? bmse000970 1 13 Y. Kapustin Y. ? bmse000970 1 14 D. Kenton D. L. bmse000970 1 15 O. Khovayko O. ? bmse000970 1 16 D. Lipman D. J. bmse000970 1 17 T. Madden T. L. bmse000970 1 18 D. Maglott D. R. bmse000970 1 19 J. Ostell J. ? bmse000970 1 20 K. Pruitt K. D. bmse000970 1 21 G. Schuler G. D. bmse000970 1 22 L. Schriml L. M. bmse000970 1 23 E. Sequeira E. ? bmse000970 1 24 S. Sherry S. T. bmse000970 1 25 K. Sirotkin K. ? bmse000970 1 26 A. Souvorov A. ? bmse000970 1 27 G. Starchenko G. ? bmse000970 1 28 T. Suzek T. O. bmse000970 1 29 R. Tatusov R. ? bmse000970 1 30 T. Tatusova T. A. bmse000970 1 31 L. Bagner L. ? bmse000970 1 32 E. Yaschenko E. ? bmse000970 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000970 _Assembly.ID 1 _Assembly.Name 1-Octanol _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 1-Octanol 1 $1-Octanol yes native no no bmse000970 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_1-Octanol _Entity.Sf_category entity _Entity.Sf_framecode 1-Octanol _Entity.Entry_ID bmse000970 _Entity.ID 1 _Entity.Name 1-Octanol _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 bmse000970 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 bmse000970 _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 $1-Octanol 'not applicable' bmse000970 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 bmse000970 _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 $1-Octanol 'chemical synthesis' bmse000970 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 bmse000970 _Chem_comp.ID 1 _Chem_comp.Name 1-Octanol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000970 _Chem_comp.InChI_code InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H18 O' _Chem_comp.Formula_weight 130.22792 _Chem_comp.Formula_mono_iso_wt_nat 130.1357651999 _Chem_comp.Formula_mono_iso_wt_13C 138.1626039023 _Chem_comp.Formula_mono_iso_wt_15N 130.1357651999 _Chem_comp.Formula_mono_iso_wt_13C_15N 138.1626039023 _Chem_comp.Image_file_name bmse000970.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000970.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 1-Octanol synonym bmse000970 1 'n-heptyl carbinol' synonym bmse000970 1 1-Oktanol synonym bmse000970 1 octyl-alcohol synonym bmse000970 1 'primary octyl alcohol' synonym bmse000970 1 'Octyl alcohol' synonym bmse000970 1 'Capryl alcohol' synonym bmse000970 1 n-octan-1-ol synonym bmse000970 1 n-Octanol synonym bmse000970 1 'Caprylic alcohol' synonym bmse000970 1 N-octyl-alcohol synonym bmse000970 1 'capryl alcohol' synonym bmse000970 1 'Heptyl carbinol' synonym bmse000970 1 octan-1-ol synonym bmse000970 1 octanol synonym bmse000970 1 '1-Octyl alcohol' synonym bmse000970 1 'n-Caprylic alcohol' synonym bmse000970 1 Octanol synonym bmse000970 1 'n-Capryl alcohol' synonym bmse000970 1 'Alcohol C8' synonym bmse000970 1 Octan-1-ol synonym bmse000970 1 N-octanol synonym bmse000970 1 'caprylic alcohol' synonym bmse000970 1 'Alcohol C-8' synonym bmse000970 1 1-hydroxyoctane synonym bmse000970 1 1-OCTANOL synonym bmse000970 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/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3 INCHI na na bmse000970 1 InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3 INCHI ALATIS 3.003 bmse000970 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 octan-1-ol PUBCHEM_IUPAC_NAME bmse000970 1 octan-1-ol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000970 1 octan-1-ol PUBCHEM_IUPAC_OPENEYE_NAME bmse000970 1 1-octanol PUBCHEM_IUPAC_CAS_NAME bmse000970 1 octan-1-ol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000970 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCCCO bmse000970 1 isomeric CCCCCCCCO bmse000970 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 O9 O 8.9282 -0.2500 1 bmse000970 1 C5 C 5.4641 -0.2500 2 bmse000970 1 C4 C 4.5981 0.2500 3 bmse000970 1 C6 C 6.3301 0.2500 4 bmse000970 1 C3 C 3.7320 -0.2500 5 bmse000970 1 C7 C 7.1962 -0.2500 6 bmse000970 1 C2 C 2.8660 0.2500 7 bmse000970 1 C8 C 8.0622 0.2500 8 bmse000970 1 C1 C 2.0000 -0.2500 9 bmse000970 1 H19 H 5.0656 -0.7249 10 bmse000970 1 H20 H 5.8626 -0.7249 11 bmse000970 1 H17 H 4.9966 0.7249 12 bmse000970 1 H18 H 4.1996 0.7249 13 bmse000970 1 H21 H 6.7287 0.7249 14 bmse000970 1 H22 H 5.9316 0.7249 15 bmse000970 1 H15 H 3.3335 -0.7249 16 bmse000970 1 H16 H 4.1306 -0.7249 17 bmse000970 1 H23 H 6.7976 -0.7249 18 bmse000970 1 H24 H 7.5947 -0.7249 19 bmse000970 1 H13 H 3.2646 0.7249 20 bmse000970 1 H14 H 2.4675 0.7249 21 bmse000970 1 H25 H 8.4607 0.7249 22 bmse000970 1 H26 H 7.6636 0.7249 23 bmse000970 1 H12 H 1.6900 0.2869 24 bmse000970 1 H10 H 1.4631 -0.5600 25 bmse000970 1 H11 H 2.3100 -0.7869 26 bmse000970 1 H27 H 9.4651 0.0600 27 bmse000970 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O9 O1 BMRB bmse000970 1 C5 C2 BMRB bmse000970 1 C4 C3 BMRB bmse000970 1 C6 C4 BMRB bmse000970 1 C3 C5 BMRB bmse000970 1 C7 C6 BMRB bmse000970 1 C2 C7 BMRB bmse000970 1 C8 C8 BMRB bmse000970 1 C1 C9 BMRB bmse000970 1 H19 H10 BMRB bmse000970 1 H20 H11 BMRB bmse000970 1 H17 H12 BMRB bmse000970 1 H18 H13 BMRB bmse000970 1 H21 H14 BMRB bmse000970 1 H22 H15 BMRB bmse000970 1 H15 H16 BMRB bmse000970 1 H16 H17 BMRB bmse000970 1 H23 H18 BMRB bmse000970 1 H24 H19 BMRB bmse000970 1 H13 H20 BMRB bmse000970 1 H14 H21 BMRB bmse000970 1 H25 H22 BMRB bmse000970 1 H26 H23 BMRB bmse000970 1 H12 H24 BMRB bmse000970 1 H10 H25 BMRB bmse000970 1 H11 H26 BMRB bmse000970 1 H27 H27 BMRB bmse000970 1 O9 O9 ALATIS bmse000970 1 C5 C5 ALATIS bmse000970 1 C4 C4 ALATIS bmse000970 1 C6 C6 ALATIS bmse000970 1 C3 C3 ALATIS bmse000970 1 C7 C7 ALATIS bmse000970 1 C2 C2 ALATIS bmse000970 1 C8 C8 ALATIS bmse000970 1 C1 C1 ALATIS bmse000970 1 H19 H19 ALATIS bmse000970 1 H20 H20 ALATIS bmse000970 1 H17 H17 ALATIS bmse000970 1 H18 H18 ALATIS bmse000970 1 H21 H21 ALATIS bmse000970 1 H22 H22 ALATIS bmse000970 1 H15 H15 ALATIS bmse000970 1 H16 H16 ALATIS bmse000970 1 H23 H23 ALATIS bmse000970 1 H24 H24 ALATIS bmse000970 1 H13 H13 ALATIS bmse000970 1 H14 H14 ALATIS bmse000970 1 H25 H25 ALATIS bmse000970 1 H26 H26 ALATIS bmse000970 1 H12 H12 ALATIS bmse000970 1 H10 H10 ALATIS bmse000970 1 H11 H11 ALATIS bmse000970 1 H27 H27 ALATIS bmse000970 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 O9 C8 bmse000970 1 2 covalent SING O9 H27 bmse000970 1 3 covalent SING C5 C4 bmse000970 1 4 covalent SING C5 C6 bmse000970 1 5 covalent SING C5 H19 bmse000970 1 6 covalent SING C5 H20 bmse000970 1 7 covalent SING C4 C3 bmse000970 1 8 covalent SING C4 H17 bmse000970 1 9 covalent SING C4 H18 bmse000970 1 10 covalent SING C6 C7 bmse000970 1 11 covalent SING C6 H21 bmse000970 1 12 covalent SING C6 H22 bmse000970 1 13 covalent SING C3 C2 bmse000970 1 14 covalent SING C3 H15 bmse000970 1 15 covalent SING C3 H16 bmse000970 1 16 covalent SING C7 C8 bmse000970 1 17 covalent SING C7 H23 bmse000970 1 18 covalent SING C7 H24 bmse000970 1 19 covalent SING C2 C1 bmse000970 1 20 covalent SING C2 H13 bmse000970 1 21 covalent SING C2 H14 bmse000970 1 22 covalent SING C8 H25 bmse000970 1 23 covalent SING C8 H26 bmse000970 1 24 covalent SING C1 H12 bmse000970 1 25 covalent SING C1 H10 bmse000970 1 26 covalent SING C1 H11 bmse000970 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 144080971 sid 1-Octanol 'matching entry' bmse000970 1 yes PubChem 957 cid 1-Octanol 'matching entry' bmse000970 1 yes CAS 111-87-5 ? 1-Octanol 'matching entry' bmse000970 1 yes MMCD cq_00509 ? 1-Octanol 'matching entry' bmse000970 1 no PubChem 10504085 sid 1-Octanol 'matching entry' bmse000970 1 no PubChem 4018 sid 1-Octanol 'matching entry' bmse000970 1 no PubChem 32858912 sid 1-Octanol 'matching entry' bmse000970 1 no PubChem 48417290 sid 1-Octanol 'matching entry' bmse000970 1 no PubChem 24890156 sid 1-Octanol 'matching entry' bmse000970 1 no PubChem 587845 sid 1-Octanol 'matching entry' bmse000970 1 no PubChem 14709457 sid 1-Octanol 'matching entry' bmse000970 1 no PubChem 8144978 sid 1-Octanol 'matching entry' bmse000970 1 no PubChem 3023 sid 1-Octanol 'matching entry' bmse000970 1 no 'CAS Registry' 111-87-5 'registry number' 1-Octanol 'matching entry' bmse000970 1 no Sigma-Aldrich 95446_FLUKA ? 1-Octanol 'matching entry' bmse000970 1 no ChEBI CHEBI:16188 ? 1-Octanol 'matching entry' bmse000970 1 no 'EPA DSSTox' 26894 ? 1-Octanol 'matching entry' bmse000970 1 no BioCyc OCTANOL ? 1-Octanol 'matching entry' bmse000970 1 no UM-BBD c0045 ? 1-Octanol 'matching entry' bmse000970 1 no ChemSpider 14505303 ? 1-Octanol 'matching entry' bmse000970 1 no KEGG C00756 'compound ID' 1-Octanol 'matching entry' bmse000970 1 no NMRShiftDB 10008666 ? 1-Octanol 'matching entry' bmse000970 1 no 'NIST Chemistry WebBook' 6055516 ? 1-Octanol 'matching entry' bmse000970 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 bmse000970 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000970 _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 1-Octanol 'natural abundance' 1 $1-Octanol Solute 100 mM sigma/aldrich 1-Octanol bmse000970 1 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000970 1 3 TMS ? ? ? Reference 0.05 mM ? ? bmse000970 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000970 _Sample.ID 2 _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 1-Octanol 'natural abundance' 1 $1-Octanol Solute 2 mM sigma/aldrich 1-Octanol bmse000970 2 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000970 2 3 TMS ? ? ? Reference 0.001 mM ? ? bmse000970 2 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 bmse000970 _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 bmse000970 1 temperature 298 K bmse000970 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000970 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.0 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000970 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000970 1 Processing bmse000970 1 'Data analysis' bmse000970 1 'Peak picking' bmse000970 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 bmse000970 _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 bmse000970 _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, 2.0 mM' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000970 1 2 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000970 1 3 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000970 1 4 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000970 1 5 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000970 1 6 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000970 1 7 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000970 1 8 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000970 1 9 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000970 1 10 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000970 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000970 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_2 text/directory nmr/set01/ 'NMR experiment directory' bmse000970 1 1 00.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000970 1 1 01.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000970 1 2 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000970 1 2 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000970 1 2 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000970 1 3 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000970 1 3 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000970 1 3 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000970 1 4 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000970 1 4 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000970 1 4 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000970 1 5 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000970 1 6 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000970 1 6 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000970 1 6 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000970 1 7 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000970 1 7 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000970 1 7 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000970 1 8 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000970 1 8 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000970 1 8 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000970 1 9 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000970 1 9 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000970 1 9 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000970 1 10 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000970 1 10 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000970 1 10 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000970 1 11 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000970 1 11 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000970 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 bmse000970 _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 bmse000970 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000970 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 bmse000970 _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, 2.0 mM' 1 $sample_1 bmse000970 1 2 '1D 1H' 1 $sample_1 bmse000970 1 3 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000970 1 4 '1D 13C' 1 $sample_1 bmse000970 1 5 '1D DEPT90' 1 $sample_1 bmse000970 1 6 '1D DEPT135' 1 $sample_1 bmse000970 1 7 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000970 1 8 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000970 1 9 '2D [1H,1H]-COSY' 1 $sample_1 bmse000970 1 10 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000970 1 11 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000970 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 bmse000970 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 31.819 4 C2 bmse000970 1 2 1 1 1 C5 C 13 29.399 4 C2 bmse000970 1 3 1 1 1 C5 C 13 29.288 4 C2 bmse000970 1 4 1 1 1 C4 C 13 31.819 4 C3 bmse000970 1 5 1 1 1 C4 C 13 29.399 4 C3 bmse000970 1 6 1 1 1 C4 C 13 29.288 4 C3 bmse000970 1 7 1 1 1 C6 C 13 25.740 1 C4 bmse000970 1 8 1 1 1 C3 C 13 31.819 4 C5 bmse000970 1 9 1 1 1 C3 C 13 29.399 4 C5 bmse000970 1 10 1 1 1 C3 C 13 29.288 4 C5 bmse000970 1 11 1 1 1 C7 C 13 32.803 1 C6 bmse000970 1 12 1 1 1 C2 C 13 22.668 1 C7 bmse000970 1 13 1 1 1 C8 C 13 63.108 1 C8 bmse000970 1 14 1 1 1 C1 C 13 14.120 1 C9 bmse000970 1 15 1 1 1 H19 H 1 1.304 4 H10 bmse000970 1 16 1 1 1 H20 H 1 1.304 4 H11 bmse000970 1 17 1 1 1 H17 H 1 1.304 4 H12 bmse000970 1 18 1 1 1 H18 H 1 1.304 4 H13 bmse000970 1 19 1 1 1 H21 H 1 1.304 4 H14 bmse000970 1 20 1 1 1 H22 H 1 1.304 4 H15 bmse000970 1 21 1 1 1 H15 H 1 1.304 4 H16 bmse000970 1 22 1 1 1 H16 H 1 1.304 4 H17 bmse000970 1 23 1 1 1 H23 H 1 1.568 1 H18 bmse000970 1 24 1 1 1 H24 H 1 1.568 1 H19 bmse000970 1 25 1 1 1 H13 H 1 1.304 4 H20 bmse000970 1 26 1 1 1 H14 H 1 1.304 4 H21 bmse000970 1 27 1 1 1 H25 H 1 3.641 1 H22 bmse000970 1 28 1 1 1 H26 H 1 3.641 1 H23 bmse000970 1 29 1 1 1 H12 H 1 0.883 1 H24 bmse000970 1 30 1 1 1 H10 H 1 0.883 1 H25 bmse000970 1 31 1 1 1 H11 H 1 0.883 1 H26 bmse000970 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000970 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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, 2.0 mM' _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' 8012.82051282051 bmse000970 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 bmse000970 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000970 1 2 bmse000970 1 3 bmse000970 1 4 bmse000970 1 5 bmse000970 1 6 bmse000970 1 7 bmse000970 1 8 bmse000970 1 9 bmse000970 1 10 bmse000970 1 11 bmse000970 1 12 bmse000970 1 13 bmse000970 1 14 bmse000970 1 15 bmse000970 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 0.18 Height bmse000970 1 2 0.41 Height bmse000970 1 3 0.43 Height bmse000970 1 4 0.20 Height bmse000970 1 5 0.12 Height bmse000970 1 6 0.18 Height bmse000970 1 7 0.22 Height bmse000970 1 8 0.48 Height bmse000970 1 9 0.62 Height bmse000970 1 10 0.54 Height bmse000970 1 11 0.48 Height bmse000970 1 12 0.36 Height bmse000970 1 13 0.32 Height bmse000970 1 14 0.90 Height bmse000970 1 15 0.42 Height bmse000970 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 3.6846 bmse000970 1 2 1 3.6714 bmse000970 1 3 1 3.6603 bmse000970 1 4 1 3.6471 bmse000970 1 5 1 1.3842 bmse000970 1 6 1 1.3688 bmse000970 1 7 1 1.3527 bmse000970 1 8 1 1.3213 bmse000970 1 9 1 1.3102 bmse000970 1 10 1 1.3017 bmse000970 1 11 1 1.2931 bmse000970 1 12 1 1.2739 bmse000970 1 13 1 0.9171 bmse000970 1 14 1 0.9036 bmse000970 1 15 1 0.8894 bmse000970 1 stop_ save_ 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 bmse000970 _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 2 _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' 8012.82051282051 bmse000970 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 bmse000970 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000970 2 2 bmse000970 2 3 bmse000970 2 4 bmse000970 2 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 2 0.5 integration bmse000970 2 2 2 0.5 integration bmse000970 2 3 11 0.5 integration bmse000970 2 4 3 0.5 integration bmse000970 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 3.641 q bmse000970 2 2 1 1.568 qn bmse000970 2 3 1 1.304 m bmse000970 2 4 1 0.883 t bmse000970 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 3.641 1 1 1 1 H25 bmse000970 2 1 1 3.641 1 1 1 1 H26 bmse000970 2 2 1 1.568 1 1 1 1 H23 bmse000970 2 2 1 1.568 1 1 1 1 H24 bmse000970 2 3 1 1.304 1 1 1 1 H19 bmse000970 2 3 1 1.304 1 1 1 1 H20 bmse000970 2 3 1 1.304 1 1 1 1 H17 bmse000970 2 3 1 1.304 1 1 1 1 H18 bmse000970 2 3 1 1.304 1 1 1 1 H21 bmse000970 2 3 1 1.304 1 1 1 1 H22 bmse000970 2 3 1 1.304 1 1 1 1 H15 bmse000970 2 3 1 1.304 1 1 1 1 H16 bmse000970 2 3 1 1.304 1 1 1 1 H13 bmse000970 2 3 1 1.304 1 1 1 1 H14 bmse000970 2 4 1 0.883 1 1 1 1 H12 bmse000970 2 4 1 0.883 1 1 1 1 H10 bmse000970 2 4 1 0.883 1 1 1 1 H11 bmse000970 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000970 2 2 bmse000970 2 3 bmse000970 2 4 bmse000970 2 5 bmse000970 2 6 bmse000970 2 7 bmse000970 2 8 bmse000970 2 9 bmse000970 2 10 bmse000970 2 11 bmse000970 2 12 bmse000970 2 13 bmse000970 2 14 bmse000970 2 15 bmse000970 2 16 bmse000970 2 17 bmse000970 2 18 bmse000970 2 19 bmse000970 2 20 bmse000970 2 21 bmse000970 2 22 bmse000970 2 23 bmse000970 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 2.19 Height bmse000970 2 2 4.86 Height bmse000970 2 3 4.82 Height bmse000970 2 4 2.16 Height bmse000970 2 5 0.95 Height bmse000970 2 6 3.07 Height bmse000970 2 7 4.01 Height bmse000970 2 8 3.82 Height bmse000970 2 9 1.53 Height bmse000970 2 10 1.77 Height bmse000970 2 11 2.50 Height bmse000970 2 12 2.30 Height bmse000970 2 13 3.21 Height bmse000970 2 14 5.31 Height bmse000970 2 15 7.92 Height bmse000970 2 16 7.75 Height bmse000970 2 17 8.32 Height bmse000970 2 18 8.62 Height bmse000970 2 19 7.15 Height bmse000970 2 20 6.24 Height bmse000970 2 21 5.01 Height bmse000970 2 22 15.00 Height bmse000970 2 23 6.30 Height bmse000970 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 3.6602 bmse000970 2 2 1 3.6472 bmse000970 2 3 1 3.6365 bmse000970 2 4 1 3.6234 bmse000970 2 5 1 1.5958 bmse000970 2 6 1 1.5825 bmse000970 2 7 1 1.5689 bmse000970 2 8 1 1.5531 bmse000970 2 9 1 1.5398 bmse000970 2 10 1 1.3626 bmse000970 2 11 1 1.3465 bmse000970 2 12 1 1.3395 bmse000970 2 13 1 1.3311 bmse000970 2 14 1 1.3197 bmse000970 2 15 1 1.3109 bmse000970 2 16 1 1.3004 bmse000970 2 17 1 1.2920 bmse000970 2 18 1 1.2893 bmse000970 2 19 1 1.2807 bmse000970 2 20 1 1.2717 bmse000970 2 21 1 0.8962 bmse000970 2 22 1 0.8827 bmse000970 2 23 1 0.8684 bmse000970 2 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 bmse000970 _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 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 bmse000970 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 bmse000970 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000970 3 2 bmse000970 3 3 bmse000970 3 4 bmse000970 3 5 bmse000970 3 6 bmse000970 3 7 bmse000970 3 8 bmse000970 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 63.108 bmse000970 3 2 1 32.803 bmse000970 3 3 1 31.819 bmse000970 3 4 1 29.399 bmse000970 3 5 1 29.288 bmse000970 3 6 1 25.740 bmse000970 3 7 1 22.668 bmse000970 3 8 1 14.120 bmse000970 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 63.108 1 1 1 1 C8 bmse000970 3 2 1 32.803 1 1 1 1 C7 bmse000970 3 3 1 31.819 1 1 1 1 C5 bmse000970 3 3 1 31.819 1 1 1 1 C4 bmse000970 3 3 1 31.819 1 1 1 1 C3 bmse000970 3 4 1 29.399 1 1 1 1 C5 bmse000970 3 4 1 29.399 1 1 1 1 C4 bmse000970 3 4 1 29.399 1 1 1 1 C3 bmse000970 3 5 1 29.288 1 1 1 1 C5 bmse000970 3 5 1 29.288 1 1 1 1 C4 bmse000970 3 5 1 29.288 1 1 1 1 C3 bmse000970 3 6 1 25.740 1 1 1 1 C6 bmse000970 3 7 1 22.668 1 1 1 1 C2 bmse000970 3 8 1 14.120 1 1 1 1 C1 bmse000970 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000970 3 2 bmse000970 3 3 bmse000970 3 4 bmse000970 3 5 bmse000970 3 6 bmse000970 3 7 bmse000970 3 8 bmse000970 3 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 3.36 Height bmse000970 3 2 3.00 Height bmse000970 3 3 3.17 Height bmse000970 3 4 3.02 Height bmse000970 3 5 3.25 Height bmse000970 3 6 3.40 Height bmse000970 3 7 3.17 Height bmse000970 3 8 3.16 Height bmse000970 3 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 63.1082 bmse000970 3 2 1 32.8033 bmse000970 3 3 1 31.8186 bmse000970 3 4 1 29.3992 bmse000970 3 5 1 29.2879 bmse000970 3 6 1 25.7399 bmse000970 3 7 1 22.6684 bmse000970 3 8 1 14.1198 bmse000970 3 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 bmse000970 _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 7 _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' 6666.66666666667 bmse000970 4 2 C 13 'Full C' 20819.9001010167 bmse000970 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 bmse000970 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000970 4 2 bmse000970 4 3 bmse000970 4 4 bmse000970 4 5 bmse000970 4 6 bmse000970 4 7 bmse000970 4 8 bmse000970 4 9 bmse000970 4 10 bmse000970 4 11 bmse000970 4 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 3.652 1JCH bmse000970 4 1 2 63.070 1JCH bmse000970 4 2 1 1.578 1JCH bmse000970 4 2 2 32.782 1JCH bmse000970 4 3 1 1.283 1JCH bmse000970 4 3 2 31.789 1JCH bmse000970 4 4 1 1.306 1JCH bmse000970 4 4 2 29.332 1JCH bmse000970 4 5 1 1.346 1JCH bmse000970 4 5 2 25.733 1JCH bmse000970 4 6 1 1.299 1JCH bmse000970 4 6 2 22.654 1JCH bmse000970 4 7 1 0.892 1JCH bmse000970 4 7 2 14.115 1JCH bmse000970 4 8 1 1.319 LR bmse000970 4 8 2 14.109 LR bmse000970 4 9 1 0.892 LR bmse000970 4 9 2 22.660 LR bmse000970 4 10 1 1.578 LR bmse000970 4 10 2 25.750 LR bmse000970 4 11 1 1.345 LR bmse000970 4 11 2 32.784 LR bmse000970 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 3.652 1 1 1 1 H25 bmse000970 4 1 1 3.652 1 1 1 1 H26 bmse000970 4 1 2 63.070 1 1 1 1 C8 bmse000970 4 2 1 1.578 1 1 1 1 H23 bmse000970 4 2 1 1.578 1 1 1 1 H24 bmse000970 4 2 2 32.782 1 1 1 1 C7 bmse000970 4 3 1 1.283 1 1 1 1 H17 bmse000970 4 3 1 1.283 1 1 1 1 H18 bmse000970 4 3 1 1.283 1 1 1 1 H15 bmse000970 4 3 1 1.283 1 1 1 1 H16 bmse000970 4 3 2 31.789 1 1 1 1 C5 bmse000970 4 3 2 31.789 1 1 1 1 C4 bmse000970 4 3 2 31.789 1 1 1 1 C3 bmse000970 4 4 1 1.306 1 1 1 1 H17 bmse000970 4 4 1 1.306 1 1 1 1 H18 bmse000970 4 4 1 1.306 1 1 1 1 H15 bmse000970 4 4 1 1.306 1 1 1 1 H16 bmse000970 4 4 2 29.332 1 1 1 1 C5 bmse000970 4 4 2 29.332 1 1 1 1 C4 bmse000970 4 4 2 29.332 1 1 1 1 C3 bmse000970 4 5 1 1.346 1 1 1 1 H21 bmse000970 4 5 1 1.346 1 1 1 1 H22 bmse000970 4 5 2 25.733 1 1 1 1 C6 bmse000970 4 6 1 1.299 1 1 1 1 H13 bmse000970 4 6 1 1.299 1 1 1 1 H14 bmse000970 4 6 2 22.654 1 1 1 1 C2 bmse000970 4 7 1 0.892 1 1 1 1 H12 bmse000970 4 7 1 0.892 1 1 1 1 H10 bmse000970 4 7 1 0.892 1 1 1 1 H11 bmse000970 4 7 2 14.115 1 1 1 1 C1 bmse000970 4 8 1 1.319 1 1 1 1 H13 bmse000970 4 8 1 1.319 1 1 1 1 H14 bmse000970 4 8 2 14.109 1 1 1 1 C1 bmse000970 4 9 1 0.892 1 1 1 1 H12 bmse000970 4 9 1 0.892 1 1 1 1 H10 bmse000970 4 9 1 0.892 1 1 1 1 H11 bmse000970 4 9 2 22.660 1 1 1 1 C2 bmse000970 4 10 1 1.578 1 1 1 1 H23 bmse000970 4 10 1 1.578 1 1 1 1 H24 bmse000970 4 10 2 25.750 1 1 1 1 C6 bmse000970 4 11 1 1.345 1 1 1 1 H21 bmse000970 4 11 1 1.345 1 1 1 1 H22 bmse000970 4 11 2 32.784 1 1 1 1 C7 bmse000970 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000970 4 2 bmse000970 4 3 bmse000970 4 4 bmse000970 4 5 bmse000970 4 6 bmse000970 4 7 bmse000970 4 8 bmse000970 4 9 bmse000970 4 10 bmse000970 4 11 bmse000970 4 12 bmse000970 4 13 bmse000970 4 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 6889.12 Height bmse000970 4 2 7023.73 Height bmse000970 4 3 7372.38 Height bmse000970 4 4 7833.37 Height bmse000970 4 5 9922.84 Height bmse000970 4 6 26512.59 Height bmse000970 4 7 122443.14 Height bmse000970 4 8 145207.59 Height bmse000970 4 9 147163.17 Height bmse000970 4 10 174108.04 Height bmse000970 4 11 239975.57 Height bmse000970 4 12 270793.54 Height bmse000970 4 13 274422.47 Height bmse000970 4 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 1.2928 bmse000970 4 1 2 31.2996 bmse000970 4 2 1 1.3532 bmse000970 4 2 2 32.7991 bmse000970 4 3 1 0.8903 bmse000970 4 3 2 22.6597 bmse000970 4 4 1 3.6478 bmse000970 4 4 2 62.5745 bmse000970 4 5 1 0.8903 bmse000970 4 5 2 14.5911 bmse000970 4 6 1 1.3029 bmse000970 4 6 2 29.8001 bmse000970 4 7 1 1.3532 bmse000970 4 7 2 25.7301 bmse000970 4 8 1 1.2828 bmse000970 4 8 2 31.7994 bmse000970 4 9 1 1.2928 bmse000970 4 9 2 22.6597 bmse000970 4 10 1 1.5746 bmse000970 4 10 2 32.7991 bmse000970 4 11 1 3.6478 bmse000970 4 11 2 63.0744 bmse000970 4 12 1 0.8903 bmse000970 4 12 2 14.0913 bmse000970 4 13 1 1.3029 bmse000970 4 13 2 29.3717 bmse000970 4 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 bmse000970 _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 '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 bmse000970 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 bmse000970 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000970 5 2 bmse000970 5 3 bmse000970 5 4 bmse000970 5 5 bmse000970 5 6 bmse000970 5 7 bmse000970 5 8 bmse000970 5 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 63.109 negative bmse000970 5 2 1 32.807 negative bmse000970 5 3 1 31.821 negative bmse000970 5 4 1 29.403 negative bmse000970 5 5 1 29.289 negative bmse000970 5 6 1 25.740 negative bmse000970 5 7 1 22.669 negative bmse000970 5 8 1 14.120 positive bmse000970 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 63.109 1 1 1 1 C8 bmse000970 5 2 1 32.807 1 1 1 1 C7 bmse000970 5 3 1 31.821 1 1 1 1 C5 bmse000970 5 3 1 31.821 1 1 1 1 C4 bmse000970 5 3 1 31.821 1 1 1 1 C3 bmse000970 5 4 1 29.403 1 1 1 1 C5 bmse000970 5 4 1 29.403 1 1 1 1 C4 bmse000970 5 4 1 29.403 1 1 1 1 C3 bmse000970 5 5 1 29.289 1 1 1 1 C5 bmse000970 5 5 1 29.289 1 1 1 1 C4 bmse000970 5 5 1 29.289 1 1 1 1 C3 bmse000970 5 6 1 25.740 1 1 1 1 C6 bmse000970 5 7 1 22.669 1 1 1 1 C2 bmse000970 5 8 1 14.120 1 1 1 1 C1 bmse000970 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000970 _Spectral_peak_list.ID 6 _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 8 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _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' 6666.66666666667 bmse000970 6 2 C 13 'Full C' 27916.7751765283 bmse000970 6 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 bmse000970 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000970 6 2 bmse000970 6 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 3.643 LR bmse000970 6 1 2 32.827 LR bmse000970 6 2 1 3.643 LR bmse000970 6 2 2 25.666 LR bmse000970 6 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 3.643 1 1 1 1 H25 bmse000970 6 1 1 3.643 1 1 1 1 H26 bmse000970 6 1 2 32.827 1 1 1 1 C7 bmse000970 6 2 1 3.643 1 1 1 1 H25 bmse000970 6 2 1 3.643 1 1 1 1 H26 bmse000970 6 2 2 25.666 1 1 1 1 C6 bmse000970 6 stop_ save_