data_bmse000964 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000964 _Entry.Title ocimene _Entry.Version_type update _Entry.Submission_date 2012-05-17 _Entry.Accession_date 2012-05-17 _Entry.Last_release_date 2012-11-30 _Entry.Original_release_date 2012-05-17 _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/BMSE000964 _Entry.BMRB_internal_directory_name ocimene loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000964 2 Mark Anderson E. bmse000964 3 John Markley L. bmse000964 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 bmse000964 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000964 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000964 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 42 bmse000964 '1H chemical shifts' 57 bmse000964 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-05-17 2012-05-17 original BMRB 'Original spectra from MMC' bmse000964 2 . . 2012-09-13 2012-05-17 update BMRB 'Added PubChem SID 144080965 to database loop' bmse000964 3 . . 2012-10-17 2012-05-17 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000964 4 . . 2012-11-30 2012-05-17 update BMRB 'removed existing spectral peaks' bmse000964 5 . . 2012-11-30 2012-05-17 update BMRB 'Updating assignments with fixed assignment file' bmse000964 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000964 7 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000964 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000964 _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. bmse000964 1 2 T. Barrett T. ? bmse000964 1 3 D. Benson D. A. bmse000964 1 4 S. Bryant S. H. bmse000964 1 5 K. Canese K. ? bmse000964 1 6 V. Chetvenin V. ? bmse000964 1 7 D. Church D. M. bmse000964 1 8 M. DiCuccio M. ? bmse000964 1 9 R. Edgar R. ? bmse000964 1 10 S. Federhen S. ? bmse000964 1 11 L. Geer L. Y. bmse000964 1 12 W. Helmberg W. ? bmse000964 1 13 Y. Kapustin Y. ? bmse000964 1 14 D. Kenton D. L. bmse000964 1 15 O. Khovayko O. ? bmse000964 1 16 D. Lipman D. J. bmse000964 1 17 T. Madden T. L. bmse000964 1 18 D. Maglott D. R. bmse000964 1 19 J. Ostell J. ? bmse000964 1 20 K. Pruitt K. D. bmse000964 1 21 G. Schuler G. D. bmse000964 1 22 L. Schriml L. M. bmse000964 1 23 E. Sequeira E. ? bmse000964 1 24 S. Sherry S. T. bmse000964 1 25 K. Sirotkin K. ? bmse000964 1 26 A. Souvorov A. ? bmse000964 1 27 G. Starchenko G. ? bmse000964 1 28 T. Suzek T. O. bmse000964 1 29 R. Tatusov R. ? bmse000964 1 30 T. Tatusova T. A. bmse000964 1 31 L. Bagner L. ? bmse000964 1 32 E. Yaschenko E. ? bmse000964 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000964 _Assembly.ID 1 _Assembly.Name Ocimene _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 Ocimene 1 $Ocimene yes native no no bmse000964 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ocimene _Entity.Sf_category entity _Entity.Sf_framecode Ocimene _Entity.Entry_ID bmse000964 _Entity.ID 1 _Entity.Name Ocimene _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 bmse000964 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 bmse000964 _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 $Ocimene 'not applicable' bmse000964 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 bmse000964 _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 $Ocimene 'chemical synthesis' bmse000964 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 bmse000964 _Chem_comp.ID 1 _Chem_comp.Name Ocimene _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000964 _Chem_comp.InChI_code InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+ _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16' _Chem_comp.Formula_weight 136.23404 _Chem_comp.Formula_mono_iso_wt_nat 136.1252005136 _Chem_comp.Formula_mono_iso_wt_13C 146.1587488916 _Chem_comp.Formula_mono_iso_wt_15N 136.1252005136 _Chem_comp.Formula_mono_iso_wt_13C_15N 146.1587488916 _Chem_comp.Image_file_name bmse000964.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000964.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 Ocimene synonym bmse000964 1 '1,3,6-Octatriene, 3,7-dimethyl-' synonym bmse000964 1 beta-Ocimene synonym bmse000964 1 (E)-beta-ocimene synonym bmse000964 1 3,7-Dimethyl-1,3,6-octatriene synonym bmse000964 1 'Ocimene, beta-' synonym bmse000964 1 (E)-3,7-dimethylocta-1,3,6-triene synonym bmse000964 1 trans-3,7-dimethylocta-1,3,6-triene synonym bmse000964 1 (3E)-3,7-dimethylocta-1,3,6-triene synonym bmse000964 1 trans-beta-ocimene synonym bmse000964 1 3,7-Dimethylocta-1,3,6-triene synonym bmse000964 1 3,7-dimethyl-1,3E,6-octatriene synonym bmse000964 1 '3,7-Dimethyl-1,3,6-octatriene (natural)' synonym bmse000964 1 '1,3,6-Octatriene, 3,7-dimethyl-, (E)-' synonym bmse000964 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/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+ INCHI na na bmse000964 1 InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+ INCHI ALATIS 3.003 bmse000964 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 (3E)-3,7-dimethylocta-1,3,6-triene PUBCHEM_IUPAC_NAME bmse000964 1 (3E)-3,7-dimethylocta-1,3,6-triene PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000964 1 (3E)-3,7-dimethylocta-1,3,6-triene PUBCHEM_IUPAC_OPENEYE_NAME bmse000964 1 (3E)-3,7-dimethylocta-1,3,6-triene PUBCHEM_IUPAC_CAS_NAME bmse000964 1 (3E)-3,7-dimethylocta-1,3,6-triene PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000964 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(=CCC=C(C)C=C)C bmse000964 1 isomeric CC(=CC/C=C(\C)/C=C)C bmse000964 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 C6 C 4.5981 0.0600 1 bmse000964 1 C9 C 2.8660 0.0600 2 bmse000964 1 C7 C 3.7320 -0.4400 3 bmse000964 1 C8 C 5.4641 -0.4400 4 bmse000964 1 C10 C 6.3301 0.0600 5 bmse000964 1 C2 C 2.0000 -0.4400 6 bmse000964 1 C3 C 2.8660 1.0600 7 bmse000964 1 C4 C 6.3301 1.0600 8 bmse000964 1 C5 C 7.1962 -0.4400 9 bmse000964 1 C1 C 8.0622 0.0600 10 bmse000964 1 H23 H 4.9966 0.5349 11 bmse000964 1 H24 H 4.1996 0.5349 12 bmse000964 1 H25 H 3.7320 -1.0600 13 bmse000964 1 H26 H 5.4641 -1.0600 14 bmse000964 1 H13 H 1.6900 0.0969 15 bmse000964 1 H14 H 1.4631 -0.7500 16 bmse000964 1 H15 H 2.3100 -0.9769 17 bmse000964 1 H16 H 3.4860 1.0600 18 bmse000964 1 H18 H 2.8660 1.6800 19 bmse000964 1 H17 H 2.2460 1.0600 20 bmse000964 1 H19 H 6.9501 1.0600 21 bmse000964 1 H20 H 6.3301 1.6800 22 bmse000964 1 H21 H 5.7101 1.0600 23 bmse000964 1 H22 H 7.1962 -1.0600 24 bmse000964 1 H11 H 8.5991 -0.2500 25 bmse000964 1 H12 H 8.0622 0.6800 26 bmse000964 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C6 C1 BMRB bmse000964 1 C9 C2 BMRB bmse000964 1 C7 C3 BMRB bmse000964 1 C8 C4 BMRB bmse000964 1 C10 C5 BMRB bmse000964 1 C2 C6 BMRB bmse000964 1 C3 C7 BMRB bmse000964 1 C4 C8 BMRB bmse000964 1 C5 C9 BMRB bmse000964 1 C1 C10 BMRB bmse000964 1 H23 H11 BMRB bmse000964 1 H24 H12 BMRB bmse000964 1 H25 H13 BMRB bmse000964 1 H26 H14 BMRB bmse000964 1 H13 H15 BMRB bmse000964 1 H14 H16 BMRB bmse000964 1 H15 H17 BMRB bmse000964 1 H16 H18 BMRB bmse000964 1 H18 H19 BMRB bmse000964 1 H17 H20 BMRB bmse000964 1 H19 H21 BMRB bmse000964 1 H20 H22 BMRB bmse000964 1 H21 H23 BMRB bmse000964 1 H22 H24 BMRB bmse000964 1 H11 H25 BMRB bmse000964 1 H12 H26 BMRB bmse000964 1 C6 C6 ALATIS bmse000964 1 C9 C9 ALATIS bmse000964 1 C7 C7 ALATIS bmse000964 1 C8 C8 ALATIS bmse000964 1 C10 C10 ALATIS bmse000964 1 C2 C2 ALATIS bmse000964 1 C3 C3 ALATIS bmse000964 1 C4 C4 ALATIS bmse000964 1 C5 C5 ALATIS bmse000964 1 C1 C1 ALATIS bmse000964 1 H23 H23 ALATIS bmse000964 1 H24 H24 ALATIS bmse000964 1 H25 H25 ALATIS bmse000964 1 H26 H26 ALATIS bmse000964 1 H13 H13 ALATIS bmse000964 1 H14 H14 ALATIS bmse000964 1 H15 H15 ALATIS bmse000964 1 H16 H16 ALATIS bmse000964 1 H18 H18 ALATIS bmse000964 1 H17 H17 ALATIS bmse000964 1 H19 H19 ALATIS bmse000964 1 H20 H20 ALATIS bmse000964 1 H21 H21 ALATIS bmse000964 1 H22 H22 ALATIS bmse000964 1 H11 H11 ALATIS bmse000964 1 H12 H12 ALATIS bmse000964 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 C7 bmse000964 1 2 covalent SING C6 C8 bmse000964 1 3 covalent SING C6 H23 bmse000964 1 4 covalent SING C6 H24 bmse000964 1 5 covalent DOUB C9 C7 bmse000964 1 6 covalent SING C9 C2 bmse000964 1 7 covalent SING C9 C3 bmse000964 1 8 covalent SING C7 H25 bmse000964 1 9 covalent DOUB C8 C10 bmse000964 1 10 covalent SING C8 H26 bmse000964 1 11 covalent SING C10 C4 bmse000964 1 12 covalent SING C10 C5 bmse000964 1 13 covalent SING C2 H13 bmse000964 1 14 covalent SING C2 H14 bmse000964 1 15 covalent SING C2 H15 bmse000964 1 16 covalent SING C3 H16 bmse000964 1 17 covalent SING C3 H18 bmse000964 1 18 covalent SING C3 H17 bmse000964 1 19 covalent SING C4 H19 bmse000964 1 20 covalent SING C4 H20 bmse000964 1 21 covalent SING C4 H21 bmse000964 1 22 covalent DOUB C5 C1 bmse000964 1 23 covalent SING C5 H22 bmse000964 1 24 covalent SING C1 H11 bmse000964 1 25 covalent SING C1 H12 bmse000964 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 144080965 sid Ocimene 'matching entry' bmse000964 1 yes PubChem 5281553 cid Ocimene 'matching entry' bmse000964 1 yes CAS 13877-91-3 ? Ocimene 'matching entry' bmse000964 1 yes MMCD cq_06542 ? Ocimene 'matching entry' bmse000964 1 no PubChem 56311434 sid Ocimene 'matching entry' bmse000964 1 no PubChem 135610944 sid Ocimene 'matching entry' bmse000964 1 no PubChem 56311429 sid Ocimene 'matching entry' bmse000964 1 no PubChem 10520902 sid Ocimene 'matching entry' bmse000964 1 no PubChem 39290344 sid Ocimene 'matching entry' bmse000964 1 no PubChem 134990091 sid Ocimene 'matching entry' bmse000964 1 no PubChem 123067390 sid Ocimene 'matching entry' bmse000964 1 no PubChem 12059 sid Ocimene 'matching entry' bmse000964 1 no PubChem 57389436 sid Ocimene 'matching entry' bmse000964 1 no 'CAS Registry' 11022-64-3 'registry number' Ocimene 'matching entry' bmse000964 1 no 'CAS Registry' 1856-63-9 'registry number' Ocimene 'matching entry' bmse000964 1 no 'CAS Registry' 3779-61-1 'registry number' Ocimene 'matching entry' bmse000964 1 no 'CAS Registry' 11009-78-2 'registry number' Ocimene 'matching entry' bmse000964 1 no 'CAS Registry' 13877-91-3 'registry number' Ocimene 'matching entry' bmse000964 1 no 'EPA DSSTox' 44137 ? Ocimene 'matching entry' bmse000964 1 no ChEBI CHEBI:64280 ? Ocimene 'matching entry' bmse000964 1 no LipidMAPS LMPR0102010021 ? Ocimene 'matching entry' bmse000964 1 no BioCyc CPD-4889 ? Ocimene 'matching entry' bmse000964 1 no ChemIDplus 0013877913 ? Ocimene 'matching entry' bmse000964 1 no ChemSpider 4444881 ? Ocimene 'matching entry' bmse000964 1 no EINECS 237-641-2 ? Ocimene 'matching entry' bmse000964 1 no KEGG C09873 'compound ID' Ocimene 'matching entry' bmse000964 1 no 'NIST Chemistry WebBook' 60136743 ? Ocimene 'matching entry' bmse000964 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 bmse000964 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000964 _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.Entry_ID _Sample_component.Sample_ID 1 Ocimene 'natural abundance' 1 $Ocimene Solute 100 mM aldrich bmse000964 1 2 CDCl3 ? ? ? Solvent 100 % ? bmse000964 1 3 TMS ? ? ? Reference 0.05 mM ? bmse000964 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 bmse000964 _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 bmse000964 1 temperature 298 K bmse000964 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000964 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.0 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000964 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000964 1 Processing bmse000964 1 'Data analysis' bmse000964 1 'Peak picking' bmse000964 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 bmse000964 _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 bmse000964 _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 bmse000964 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000964 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000964 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000964 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000964 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000964 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000964 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000964 1 9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000964 1 10 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000964 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' bmse000964 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000964 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000964 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000964 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000964 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000964 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000964 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000964 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000964 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000964 1 3 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000964 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000964 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000964 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000964 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000964 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000964 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000964 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000964 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000964 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000964 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000964 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000964 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000964 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000964 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000964 1 9 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000964 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000964 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000964 1 10 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000964 1 10 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000964 1 10 01.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000964 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 bmse000964 _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 bmse000964 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000964 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 bmse000964 _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 bmse000964 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000964 1 3 '1D 13C' 1 $sample_1 bmse000964 1 4 '1D DEPT90' 1 $sample_1 bmse000964 1 5 '1D DEPT135' 1 $sample_1 bmse000964 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000964 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000964 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000964 1 9 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000964 1 10 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000964 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 bmse000964 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 C6 C 13 27.335 1 C1 bmse000964 1 2 1 1 1 C6 C 13 26.465 1 C1 bmse000964 1 3 1 1 1 C9 C 13 133.710 4 C2 bmse000964 1 4 1 1 1 C9 C 13 132.210 4 C2 bmse000964 1 5 1 1 1 C9 C 13 132.099 4 C2 bmse000964 1 6 1 1 1 C9 C 13 131.953 4 C2 bmse000964 1 7 1 1 1 C7 C 13 141.529 4 C3 bmse000964 1 8 1 1 1 C7 C 13 133.611 4 C3 bmse000964 1 9 1 1 1 C7 C 13 131.803 4 C3 bmse000964 1 10 1 1 1 C7 C 13 129.674 4 C3 bmse000964 1 11 1 1 1 C7 C 13 122.496 4 C3 bmse000964 1 12 1 1 1 C7 C 13 122.169 4 C3 bmse000964 1 13 1 1 1 C8 C 13 141.529 4 C4 bmse000964 1 14 1 1 1 C8 C 13 133.611 4 C4 bmse000964 1 15 1 1 1 C8 C 13 131.803 4 C4 bmse000964 1 16 1 1 1 C8 C 13 129.674 4 C4 bmse000964 1 17 1 1 1 C8 C 13 122.496 4 C4 bmse000964 1 18 1 1 1 C8 C 13 122.169 4 C4 bmse000964 1 19 1 1 1 C10 C 13 133.710 4 C5 bmse000964 1 20 1 1 1 C10 C 13 132.210 4 C5 bmse000964 1 21 1 1 1 C10 C 13 132.099 4 C5 bmse000964 1 22 1 1 1 C10 C 13 131.953 4 C5 bmse000964 1 23 1 1 1 C2 C 13 25.719 4 C6 bmse000964 1 24 1 1 1 C2 C 13 19.784 4 C6 bmse000964 1 25 1 1 1 C2 C 13 17.772 4 C6 bmse000964 1 26 1 1 1 C2 C 13 11.671 4 C6 bmse000964 1 27 1 1 1 C3 C 13 25.719 4 C7 bmse000964 1 28 1 1 1 C3 C 13 19.784 4 C7 bmse000964 1 29 1 1 1 C3 C 13 17.772 4 C7 bmse000964 1 30 1 1 1 C3 C 13 11.671 4 C7 bmse000964 1 31 1 1 1 C4 C 13 25.719 4 C8 bmse000964 1 32 1 1 1 C4 C 13 19.784 4 C8 bmse000964 1 33 1 1 1 C4 C 13 17.772 4 C8 bmse000964 1 34 1 1 1 C4 C 13 11.671 4 C8 bmse000964 1 35 1 1 1 C5 C 13 141.529 4 C9 bmse000964 1 36 1 1 1 C5 C 13 133.611 4 C9 bmse000964 1 37 1 1 1 C5 C 13 131.803 4 C9 bmse000964 1 38 1 1 1 C5 C 13 129.674 4 C9 bmse000964 1 39 1 1 1 C5 C 13 122.496 4 C9 bmse000964 1 40 1 1 1 C5 C 13 122.169 4 C9 bmse000964 1 41 1 1 1 C1 C 13 113.555 1 C10 bmse000964 1 42 1 1 1 C1 C 13 110.615 1 C10 bmse000964 1 43 1 1 1 H23 H 1 2.843 1 H11 bmse000964 1 44 1 1 1 H24 H 1 2.843 1 H12 bmse000964 1 45 1 1 1 H25 H 1 6.809 4 H13 bmse000964 1 46 1 1 1 H25 H 1 6.364 4 H13 bmse000964 1 47 1 1 1 H25 H 1 5.455 4 H13 bmse000964 1 48 1 1 1 H25 H 1 5.353 4 H13 bmse000964 1 49 1 1 1 H25 H 1 5.112 4 H13 bmse000964 1 50 1 1 1 H26 H 1 6.809 4 H14 bmse000964 1 51 1 1 1 H26 H 1 6.364 4 H14 bmse000964 1 52 1 1 1 H26 H 1 5.455 4 H14 bmse000964 1 53 1 1 1 H26 H 1 5.353 4 H14 bmse000964 1 54 1 1 1 H26 H 1 5.112 4 H14 bmse000964 1 55 1 1 1 H13 H 1 1.815 4 H15 bmse000964 1 56 1 1 1 H13 H 1 1.762 4 H15 bmse000964 1 57 1 1 1 H13 H 1 1.699 4 H15 bmse000964 1 58 1 1 1 H13 H 1 1.643 4 H15 bmse000964 1 59 1 1 1 H14 H 1 1.815 4 H16 bmse000964 1 60 1 1 1 H14 H 1 1.762 4 H16 bmse000964 1 61 1 1 1 H14 H 1 1.699 4 H16 bmse000964 1 62 1 1 1 H14 H 1 1.643 4 H16 bmse000964 1 63 1 1 1 H15 H 1 1.815 4 H17 bmse000964 1 64 1 1 1 H15 H 1 1.762 4 H17 bmse000964 1 65 1 1 1 H15 H 1 1.699 4 H17 bmse000964 1 66 1 1 1 H15 H 1 1.643 4 H17 bmse000964 1 67 1 1 1 H16 H 1 1.815 4 H18 bmse000964 1 68 1 1 1 H16 H 1 1.762 4 H18 bmse000964 1 69 1 1 1 H16 H 1 1.699 4 H18 bmse000964 1 70 1 1 1 H16 H 1 1.643 4 H18 bmse000964 1 71 1 1 1 H18 H 1 1.815 4 H19 bmse000964 1 72 1 1 1 H18 H 1 1.762 4 H19 bmse000964 1 73 1 1 1 H18 H 1 1.699 4 H19 bmse000964 1 74 1 1 1 H18 H 1 1.643 4 H19 bmse000964 1 75 1 1 1 H17 H 1 1.815 4 H20 bmse000964 1 76 1 1 1 H17 H 1 1.762 4 H20 bmse000964 1 77 1 1 1 H17 H 1 1.699 4 H20 bmse000964 1 78 1 1 1 H17 H 1 1.643 4 H20 bmse000964 1 79 1 1 1 H19 H 1 1.815 4 H21 bmse000964 1 80 1 1 1 H19 H 1 1.762 4 H21 bmse000964 1 81 1 1 1 H19 H 1 1.699 4 H21 bmse000964 1 82 1 1 1 H19 H 1 1.643 4 H21 bmse000964 1 83 1 1 1 H20 H 1 1.815 4 H22 bmse000964 1 84 1 1 1 H20 H 1 1.762 4 H22 bmse000964 1 85 1 1 1 H20 H 1 1.699 4 H22 bmse000964 1 86 1 1 1 H20 H 1 1.643 4 H22 bmse000964 1 87 1 1 1 H21 H 1 1.815 4 H23 bmse000964 1 88 1 1 1 H21 H 1 1.762 4 H23 bmse000964 1 89 1 1 1 H21 H 1 1.699 4 H23 bmse000964 1 90 1 1 1 H21 H 1 1.643 4 H23 bmse000964 1 91 1 1 1 H22 H 1 6.809 4 H24 bmse000964 1 92 1 1 1 H22 H 1 6.364 4 H24 bmse000964 1 93 1 1 1 H22 H 1 5.455 4 H24 bmse000964 1 94 1 1 1 H22 H 1 5.353 4 H24 bmse000964 1 95 1 1 1 H22 H 1 5.112 4 H24 bmse000964 1 96 1 1 1 H11 H 1 5.202 1 H25 bmse000964 1 97 1 1 1 H11 H 1 4.928 1 H25 bmse000964 1 98 1 1 1 H12 H 1 5.202 1 H26 bmse000964 1 99 1 1 1 H12 H 1 4.928 1 H26 bmse000964 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 bmse000964 _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' 8012.82051282051 bmse000964 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 bmse000964 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000964 1 2 bmse000964 1 3 bmse000964 1 4 bmse000964 1 5 bmse000964 1 6 bmse000964 1 7 bmse000964 1 8 bmse000964 1 9 bmse000964 1 10 bmse000964 1 11 bmse000964 1 12 bmse000964 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 0.4 ? integration bmse000964 1 2 1 0.5 integration bmse000964 1 3 1 0.5 integration bmse000964 1 4 0.3 ? integration bmse000964 1 5 0.4 ? integration bmse000964 1 6 2.5 ? integration bmse000964 1 7 0.8 ? integration bmse000964 1 8 3 0.5 integration bmse000964 1 9 1.5 ? integration bmse000964 1 10 3 0.5 integration bmse000964 1 11 4.4 ? integration bmse000964 1 12 3.9 ? integration bmse000964 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 6.809 m bmse000964 1 2 1 6.364 m bmse000964 1 3 1 5.455 t bmse000964 1 4 1 5.353 t bmse000964 1 5 1 5.202 d bmse000964 1 6 1 5.112 m bmse000964 1 7 1 4.928 d bmse000964 1 8 1 2.843 m bmse000964 1 9 1 1.815 d bmse000964 1 10 1 1.762 s bmse000964 1 11 1 1.699 s bmse000964 1 12 1 1.643 s bmse000964 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 6.809 1 1 1 1 H25 bmse000964 1 1 1 6.809 1 1 1 1 H26 bmse000964 1 1 1 6.809 1 1 1 1 H22 bmse000964 1 2 1 6.364 1 1 1 1 H25 bmse000964 1 2 1 6.364 1 1 1 1 H26 bmse000964 1 2 1 6.364 1 1 1 1 H22 bmse000964 1 3 1 5.455 1 1 1 1 H25 bmse000964 1 3 1 5.455 1 1 1 1 H26 bmse000964 1 3 1 5.455 1 1 1 1 H22 bmse000964 1 4 1 5.353 1 1 1 1 H25 bmse000964 1 4 1 5.353 1 1 1 1 H26 bmse000964 1 4 1 5.353 1 1 1 1 H22 bmse000964 1 5 1 5.202 1 1 1 1 H11 bmse000964 1 5 1 5.202 1 1 1 1 H12 bmse000964 1 6 1 5.112 1 1 1 1 H25 bmse000964 1 6 1 5.112 1 1 1 1 H26 bmse000964 1 6 1 5.112 1 1 1 1 H22 bmse000964 1 7 1 4.928 1 1 1 1 H11 bmse000964 1 7 1 4.928 1 1 1 1 H12 bmse000964 1 8 1 2.843 1 1 1 1 H23 bmse000964 1 8 1 2.843 1 1 1 1 H24 bmse000964 1 9 1 1.815 1 1 1 1 H13 bmse000964 1 9 1 1.815 1 1 1 1 H14 bmse000964 1 9 1 1.815 1 1 1 1 H15 bmse000964 1 9 1 1.815 1 1 1 1 H16 bmse000964 1 9 1 1.815 1 1 1 1 H18 bmse000964 1 9 1 1.815 1 1 1 1 H17 bmse000964 1 9 1 1.815 1 1 1 1 H19 bmse000964 1 9 1 1.815 1 1 1 1 H20 bmse000964 1 9 1 1.815 1 1 1 1 H21 bmse000964 1 10 1 1.762 1 1 1 1 H13 bmse000964 1 10 1 1.762 1 1 1 1 H14 bmse000964 1 10 1 1.762 1 1 1 1 H15 bmse000964 1 10 1 1.762 1 1 1 1 H16 bmse000964 1 10 1 1.762 1 1 1 1 H18 bmse000964 1 10 1 1.762 1 1 1 1 H17 bmse000964 1 10 1 1.762 1 1 1 1 H19 bmse000964 1 10 1 1.762 1 1 1 1 H20 bmse000964 1 10 1 1.762 1 1 1 1 H21 bmse000964 1 11 1 1.699 1 1 1 1 H13 bmse000964 1 11 1 1.699 1 1 1 1 H14 bmse000964 1 11 1 1.699 1 1 1 1 H15 bmse000964 1 11 1 1.699 1 1 1 1 H16 bmse000964 1 11 1 1.699 1 1 1 1 H18 bmse000964 1 11 1 1.699 1 1 1 1 H17 bmse000964 1 11 1 1.699 1 1 1 1 H19 bmse000964 1 11 1 1.699 1 1 1 1 H20 bmse000964 1 11 1 1.699 1 1 1 1 H21 bmse000964 1 12 1 1.643 1 1 1 1 H13 bmse000964 1 12 1 1.643 1 1 1 1 H14 bmse000964 1 12 1 1.643 1 1 1 1 H15 bmse000964 1 12 1 1.643 1 1 1 1 H16 bmse000964 1 12 1 1.643 1 1 1 1 H18 bmse000964 1 12 1 1.643 1 1 1 1 H17 bmse000964 1 12 1 1.643 1 1 1 1 H19 bmse000964 1 12 1 1.643 1 1 1 1 H20 bmse000964 1 12 1 1.643 1 1 1 1 H21 bmse000964 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000964 1 2 bmse000964 1 3 bmse000964 1 4 bmse000964 1 5 bmse000964 1 6 bmse000964 1 7 bmse000964 1 8 bmse000964 1 9 bmse000964 1 10 bmse000964 1 11 bmse000964 1 12 bmse000964 1 13 bmse000964 1 14 bmse000964 1 15 bmse000964 1 16 bmse000964 1 17 bmse000964 1 18 bmse000964 1 19 bmse000964 1 20 bmse000964 1 21 bmse000964 1 22 bmse000964 1 23 bmse000964 1 24 bmse000964 1 25 bmse000964 1 26 bmse000964 1 27 bmse000964 1 28 bmse000964 1 29 bmse000964 1 30 bmse000964 1 31 bmse000964 1 32 bmse000964 1 33 bmse000964 1 34 bmse000964 1 35 bmse000964 1 36 bmse000964 1 37 bmse000964 1 38 bmse000964 1 39 bmse000964 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 0.55 Height bmse000964 1 2 0.58 Height bmse000964 1 3 0.58 Height bmse000964 1 4 0.58 Height bmse000964 1 5 1.39 Height bmse000964 1 6 1.45 Height bmse000964 1 7 1.48 Height bmse000964 1 8 1.50 Height bmse000964 1 9 0.75 Height bmse000964 1 10 1.45 Height bmse000964 1 11 0.74 Height bmse000964 1 12 0.28 Height bmse000964 1 13 0.51 Height bmse000964 1 14 0.80 Height bmse000964 1 15 0.76 Height bmse000964 1 16 0.49 Height bmse000964 1 17 0.65 Height bmse000964 1 18 0.57 Height bmse000964 1 19 0.46 Height bmse000964 1 20 1.17 Height bmse000964 1 21 1.44 Height bmse000964 1 22 1.22 Height bmse000964 1 23 1.20 Height bmse000964 1 24 3.53 Height bmse000964 1 25 0.35 Height bmse000964 1 26 0.72 Height bmse000964 1 27 0.97 Height bmse000964 1 28 2.11 Height bmse000964 1 29 1.76 Height bmse000964 1 30 1.68 Height bmse000964 1 31 1.29 Height bmse000964 1 32 2.16 Height bmse000964 1 33 3.00 Height bmse000964 1 34 1.49 Height bmse000964 1 35 5.53 Height bmse000964 1 36 5.85 Height bmse000964 1 37 11.99 Height bmse000964 1 38 15.00 Height bmse000964 1 39 14.10 Height bmse000964 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 6.8364 bmse000964 1 2 1 6.8148 bmse000964 1 3 1 6.8019 bmse000964 1 4 1 6.7802 bmse000964 1 5 1 6.3935 bmse000964 1 6 1 6.3721 bmse000964 1 7 1 6.3587 bmse000964 1 8 1 6.3373 bmse000964 1 9 1 5.4691 bmse000964 1 10 1 5.4544 bmse000964 1 11 1 5.4396 bmse000964 1 12 1 5.3680 bmse000964 1 13 1 5.3528 bmse000964 1 14 1 5.2209 bmse000964 1 15 1 5.1863 bmse000964 1 16 1 5.1355 bmse000964 1 17 1 5.1327 bmse000964 1 18 1 5.1299 bmse000964 1 19 1 5.1267 bmse000964 1 20 1 5.1209 bmse000964 1 21 1 5.1183 bmse000964 1 22 1 5.1155 bmse000964 1 23 1 5.1123 bmse000964 1 24 1 5.1053 bmse000964 1 25 1 5.0939 bmse000964 1 26 1 5.0907 bmse000964 1 27 1 5.0875 bmse000964 1 28 1 5.0705 bmse000964 1 29 1 4.9394 bmse000964 1 30 1 4.9180 bmse000964 1 31 1 2.8575 bmse000964 1 32 1 2.8419 bmse000964 1 33 1 2.8271 bmse000964 1 34 1 2.8125 bmse000964 1 35 1 1.8154 bmse000964 1 36 1 1.8133 bmse000964 1 37 1 1.7625 bmse000964 1 38 1 1.6985 bmse000964 1 39 1 1.6432 bmse000964 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 bmse000964 _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 bmse000964 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 bmse000964 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000964 2 2 bmse000964 2 3 bmse000964 2 4 bmse000964 2 5 bmse000964 2 6 bmse000964 2 7 bmse000964 2 8 bmse000964 2 9 bmse000964 2 10 bmse000964 2 11 bmse000964 2 12 bmse000964 2 13 bmse000964 2 14 bmse000964 2 15 bmse000964 2 16 bmse000964 2 17 bmse000964 2 18 bmse000964 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 1 141.529 bmse000964 2 2 1 133.710 bmse000964 2 3 1 133.611 bmse000964 2 4 1 132.210 bmse000964 2 5 1 132.099 bmse000964 2 6 1 131.953 bmse000964 2 7 1 131.803 bmse000964 2 8 1 129.674 bmse000964 2 9 1 122.496 bmse000964 2 10 1 122.169 bmse000964 2 11 1 113.555 bmse000964 2 12 1 110.615 bmse000964 2 13 1 27.335 bmse000964 2 14 1 26.465 bmse000964 2 15 1 25.719 bmse000964 2 16 1 19.784 bmse000964 2 17 1 17.772 bmse000964 2 18 1 11.671 bmse000964 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 1 141.529 1 1 1 1 C7 bmse000964 2 1 1 141.529 1 1 1 1 C8 bmse000964 2 1 1 141.529 1 1 1 1 C5 bmse000964 2 2 1 133.710 1 1 1 1 C9 bmse000964 2 2 1 133.710 1 1 1 1 C10 bmse000964 2 3 1 133.611 1 1 1 1 C7 bmse000964 2 3 1 133.611 1 1 1 1 C8 bmse000964 2 3 1 133.611 1 1 1 1 C5 bmse000964 2 4 1 132.210 1 1 1 1 C9 bmse000964 2 4 1 132.210 1 1 1 1 C10 bmse000964 2 5 1 132.099 1 1 1 1 C9 bmse000964 2 5 1 132.099 1 1 1 1 C10 bmse000964 2 6 1 131.953 1 1 1 1 C9 bmse000964 2 6 1 131.953 1 1 1 1 C10 bmse000964 2 7 1 131.803 1 1 1 1 C7 bmse000964 2 7 1 131.803 1 1 1 1 C8 bmse000964 2 7 1 131.803 1 1 1 1 C5 bmse000964 2 8 1 129.674 1 1 1 1 C7 bmse000964 2 8 1 129.674 1 1 1 1 C8 bmse000964 2 8 1 129.674 1 1 1 1 C5 bmse000964 2 9 1 122.496 1 1 1 1 C7 bmse000964 2 9 1 122.496 1 1 1 1 C8 bmse000964 2 9 1 122.496 1 1 1 1 C5 bmse000964 2 10 1 122.169 1 1 1 1 C7 bmse000964 2 10 1 122.169 1 1 1 1 C8 bmse000964 2 10 1 122.169 1 1 1 1 C5 bmse000964 2 11 1 113.555 1 1 1 1 C1 bmse000964 2 12 1 110.615 1 1 1 1 C1 bmse000964 2 13 1 27.335 1 1 1 1 C6 bmse000964 2 14 1 26.465 1 1 1 1 C6 bmse000964 2 15 1 25.719 1 1 1 1 C2 bmse000964 2 15 1 25.719 1 1 1 1 C3 bmse000964 2 15 1 25.719 1 1 1 1 C4 bmse000964 2 16 1 19.784 1 1 1 1 C2 bmse000964 2 16 1 19.784 1 1 1 1 C3 bmse000964 2 16 1 19.784 1 1 1 1 C4 bmse000964 2 17 1 17.772 1 1 1 1 C2 bmse000964 2 17 1 17.772 1 1 1 1 C3 bmse000964 2 17 1 17.772 1 1 1 1 C4 bmse000964 2 18 1 11.671 1 1 1 1 C2 bmse000964 2 18 1 11.671 1 1 1 1 C3 bmse000964 2 18 1 11.671 1 1 1 1 C4 bmse000964 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000964 2 2 bmse000964 2 3 bmse000964 2 4 bmse000964 2 5 bmse000964 2 6 bmse000964 2 7 bmse000964 2 8 bmse000964 2 9 bmse000964 2 10 bmse000964 2 11 bmse000964 2 12 bmse000964 2 13 bmse000964 2 14 bmse000964 2 15 bmse000964 2 16 bmse000964 2 17 bmse000964 2 18 bmse000964 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 2.60 Height bmse000964 2 2 1.24 Height bmse000964 2 3 1.13 Height bmse000964 2 4 1.03 Height bmse000964 2 5 0.51 Height bmse000964 2 6 0.58 Height bmse000964 2 7 2.50 Height bmse000964 2 8 1.04 Height bmse000964 2 9 1.13 Height bmse000964 2 10 2.72 Height bmse000964 2 11 1.26 Height bmse000964 2 12 2.81 Height bmse000964 2 13 2.84 Height bmse000964 2 14 1.16 Height bmse000964 2 15 3.80 Height bmse000964 2 16 1.37 Height bmse000964 2 17 2.10 Height bmse000964 2 18 2.24 Height bmse000964 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 1 141.5285 bmse000964 2 2 1 133.7097 bmse000964 2 3 1 133.6107 bmse000964 2 4 1 132.2098 bmse000964 2 5 1 132.0993 bmse000964 2 6 1 131.9534 bmse000964 2 7 1 131.8034 bmse000964 2 8 1 129.6740 bmse000964 2 9 1 122.4956 bmse000964 2 10 1 122.1689 bmse000964 2 11 1 113.5554 bmse000964 2 12 1 110.6151 bmse000964 2 13 1 27.3346 bmse000964 2 14 1 26.4648 bmse000964 2 15 1 25.7194 bmse000964 2 16 1 19.7839 bmse000964 2 17 1 17.7724 bmse000964 2 18 1 11.6705 bmse000964 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 bmse000964 _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 bmse000964 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 bmse000964 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000964 3 2 bmse000964 3 3 bmse000964 3 4 bmse000964 3 5 bmse000964 3 6 bmse000964 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 1 141.527 bmse000964 3 2 1 133.612 bmse000964 3 3 1 131.805 bmse000964 3 4 1 129.674 bmse000964 3 5 1 122.497 bmse000964 3 6 1 122.167 bmse000964 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 1 141.527 1 1 1 1 C7 bmse000964 3 1 1 141.527 1 1 1 1 C8 bmse000964 3 1 1 141.527 1 1 1 1 C5 bmse000964 3 2 1 133.612 1 1 1 1 C7 bmse000964 3 2 1 133.612 1 1 1 1 C8 bmse000964 3 2 1 133.612 1 1 1 1 C5 bmse000964 3 3 1 131.805 1 1 1 1 C7 bmse000964 3 3 1 131.805 1 1 1 1 C8 bmse000964 3 3 1 131.805 1 1 1 1 C5 bmse000964 3 4 1 129.674 1 1 1 1 C7 bmse000964 3 4 1 129.674 1 1 1 1 C8 bmse000964 3 4 1 129.674 1 1 1 1 C5 bmse000964 3 5 1 122.497 1 1 1 1 C7 bmse000964 3 5 1 122.497 1 1 1 1 C8 bmse000964 3 5 1 122.497 1 1 1 1 C5 bmse000964 3 6 1 122.167 1 1 1 1 C7 bmse000964 3 6 1 122.167 1 1 1 1 C8 bmse000964 3 6 1 122.167 1 1 1 1 C5 bmse000964 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 bmse000964 _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 bmse000964 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 bmse000964 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000964 4 2 bmse000964 4 3 bmse000964 4 4 bmse000964 4 5 bmse000964 4 6 bmse000964 4 7 bmse000964 4 8 bmse000964 4 9 bmse000964 4 10 bmse000964 4 11 bmse000964 4 12 bmse000964 4 13 bmse000964 4 14 bmse000964 4 15 bmse000964 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 1 141.529 positive bmse000964 4 2 1 133.614 positive bmse000964 4 3 1 131.808 positive bmse000964 4 4 1 129.677 positive bmse000964 4 5 1 122.500 positive bmse000964 4 6 1 122.168 positive bmse000964 4 7 1 113.557 negative bmse000964 4 8 1 110.618 negative bmse000964 4 9 1 27.334 negative bmse000964 4 10 1 26.467 negative bmse000964 4 11 1 25.722 positive bmse000964 4 12 1 19.783 positive bmse000964 4 13 1 17.774 positive bmse000964 4 14 1 17.761 positive bmse000964 4 15 1 11.673 positive bmse000964 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 1 141.529 1 1 1 1 C7 bmse000964 4 1 1 141.529 1 1 1 1 C8 bmse000964 4 1 1 141.529 1 1 1 1 C5 bmse000964 4 2 1 133.614 1 1 1 1 C7 bmse000964 4 2 1 133.614 1 1 1 1 C8 bmse000964 4 2 1 133.614 1 1 1 1 C5 bmse000964 4 3 1 131.808 1 1 1 1 C7 bmse000964 4 3 1 131.808 1 1 1 1 C8 bmse000964 4 3 1 131.808 1 1 1 1 C5 bmse000964 4 4 1 129.677 1 1 1 1 C7 bmse000964 4 4 1 129.677 1 1 1 1 C8 bmse000964 4 4 1 129.677 1 1 1 1 C5 bmse000964 4 5 1 122.500 1 1 1 1 C7 bmse000964 4 5 1 122.500 1 1 1 1 C8 bmse000964 4 5 1 122.500 1 1 1 1 C5 bmse000964 4 6 1 122.168 1 1 1 1 C7 bmse000964 4 6 1 122.168 1 1 1 1 C8 bmse000964 4 6 1 122.168 1 1 1 1 C5 bmse000964 4 7 1 113.557 1 1 1 1 C1 bmse000964 4 8 1 110.618 1 1 1 1 C1 bmse000964 4 9 1 27.334 1 1 1 1 C6 bmse000964 4 10 1 26.467 1 1 1 1 C6 bmse000964 4 11 1 25.722 1 1 1 1 C2 bmse000964 4 11 1 25.722 1 1 1 1 C3 bmse000964 4 11 1 25.722 1 1 1 1 C4 bmse000964 4 12 1 19.783 1 1 1 1 C2 bmse000964 4 12 1 19.783 1 1 1 1 C3 bmse000964 4 12 1 19.783 1 1 1 1 C4 bmse000964 4 13 1 17.774 1 1 1 1 C2 bmse000964 4 13 1 17.774 1 1 1 1 C3 bmse000964 4 13 1 17.774 1 1 1 1 C4 bmse000964 4 14 1 17.761 1 1 1 1 C2 bmse000964 4 14 1 17.761 1 1 1 1 C3 bmse000964 4 14 1 17.761 1 1 1 1 C4 bmse000964 4 15 1 11.673 1 1 1 1 C2 bmse000964 4 15 1 11.673 1 1 1 1 C3 bmse000964 4 15 1 11.673 1 1 1 1 C4 bmse000964 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 bmse000964 _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' 6666.66666666667 bmse000964 5 2 C 13 'Full C' 20819.9001010167 bmse000964 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 bmse000964 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000964 5 2 bmse000964 5 3 bmse000964 5 4 bmse000964 5 5 bmse000964 5 6 bmse000964 5 7 bmse000964 5 8 bmse000964 5 9 bmse000964 5 10 bmse000964 5 11 bmse000964 5 12 bmse000964 5 13 bmse000964 5 14 bmse000964 5 15 bmse000964 5 16 bmse000964 5 17 bmse000964 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 6.390 1JCH bmse000964 5 1 2 141.448 1JCH bmse000964 5 2 1 6.822 1JCH bmse000964 5 2 2 133.361 1JCH bmse000964 5 3 1 5.471 1JCH bmse000964 5 3 2 131.611 1JCH bmse000964 5 4 1 5.369 1JCH bmse000964 5 4 2 129.419 1JCH bmse000964 5 5 1 5.130 1JCH bmse000964 5 5 2 122.061 1JCH bmse000964 5 6 1 5.242 1JCH bmse000964 5 6 2 113.352 1JCH bmse000964 5 7 1 5.199 1JCH bmse000964 5 7 2 113.365 1JCH bmse000964 5 8 1 5.115 1JCH bmse000964 5 8 2 113.340 1JCH bmse000964 5 9 1 5.124 1JCH bmse000964 5 9 2 110.428 1JCH bmse000964 5 10 1 5.085 1JCH bmse000964 5 10 2 110.415 1JCH bmse000964 5 11 1 4.945 1JCH bmse000964 5 11 2 110.441 1JCH bmse000964 5 12 1 2.843 1JCH bmse000964 5 12 2 27.034 1JCH bmse000964 5 13 1 2.874 1JCH bmse000964 5 13 2 26.282 1JCH bmse000964 5 14 1 1.714 1JCH bmse000964 5 14 2 25.562 1JCH bmse000964 5 15 1 1.831 1JCH bmse000964 5 15 2 19.506 1JCH bmse000964 5 16 1 1.660 1JCH bmse000964 5 16 2 17.422 1JCH bmse000964 5 17 1 1.779 1JCH bmse000964 5 17 2 11.483 1JCH bmse000964 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 6.390 1 1 1 1 H25 bmse000964 5 1 1 6.390 1 1 1 1 H26 bmse000964 5 1 1 6.390 1 1 1 1 H22 bmse000964 5 1 2 141.448 1 1 1 1 C7 bmse000964 5 1 2 141.448 1 1 1 1 C8 bmse000964 5 1 2 141.448 1 1 1 1 C5 bmse000964 5 2 1 6.822 1 1 1 1 H25 bmse000964 5 2 1 6.822 1 1 1 1 H26 bmse000964 5 2 1 6.822 1 1 1 1 H22 bmse000964 5 2 2 133.361 1 1 1 1 C7 bmse000964 5 2 2 133.361 1 1 1 1 C8 bmse000964 5 2 2 133.361 1 1 1 1 C5 bmse000964 5 3 1 5.471 1 1 1 1 H25 bmse000964 5 3 1 5.471 1 1 1 1 H26 bmse000964 5 3 1 5.471 1 1 1 1 H22 bmse000964 5 3 2 131.611 1 1 1 1 C7 bmse000964 5 3 2 131.611 1 1 1 1 C8 bmse000964 5 3 2 131.611 1 1 1 1 C5 bmse000964 5 4 1 5.369 1 1 1 1 H25 bmse000964 5 4 1 5.369 1 1 1 1 H26 bmse000964 5 4 1 5.369 1 1 1 1 H22 bmse000964 5 4 2 129.419 1 1 1 1 C7 bmse000964 5 4 2 129.419 1 1 1 1 C8 bmse000964 5 4 2 129.419 1 1 1 1 C5 bmse000964 5 5 1 5.130 1 1 1 1 H25 bmse000964 5 5 1 5.130 1 1 1 1 H26 bmse000964 5 5 1 5.130 1 1 1 1 H22 bmse000964 5 5 2 122.061 1 1 1 1 C7 bmse000964 5 5 2 122.061 1 1 1 1 C8 bmse000964 5 5 2 122.061 1 1 1 1 C5 bmse000964 5 6 1 5.242 1 1 1 1 H11 bmse000964 5 6 1 5.242 1 1 1 1 H12 bmse000964 5 6 2 113.352 1 1 1 1 C1 bmse000964 5 7 1 5.199 1 1 1 1 H11 bmse000964 5 7 1 5.199 1 1 1 1 H12 bmse000964 5 7 2 113.365 1 1 1 1 C1 bmse000964 5 8 1 5.115 1 1 1 1 H11 bmse000964 5 8 1 5.115 1 1 1 1 H12 bmse000964 5 8 2 113.340 1 1 1 1 C1 bmse000964 5 9 1 5.124 1 1 1 1 H11 bmse000964 5 9 1 5.124 1 1 1 1 H12 bmse000964 5 9 2 110.428 1 1 1 1 C1 bmse000964 5 10 1 5.085 1 1 1 1 H11 bmse000964 5 10 1 5.085 1 1 1 1 H12 bmse000964 5 10 2 110.415 1 1 1 1 C1 bmse000964 5 11 1 4.945 1 1 1 1 H11 bmse000964 5 11 1 4.945 1 1 1 1 H12 bmse000964 5 11 2 110.441 1 1 1 1 C1 bmse000964 5 12 1 2.843 1 1 1 1 H23 bmse000964 5 12 1 2.843 1 1 1 1 H24 bmse000964 5 12 2 27.034 1 1 1 1 C6 bmse000964 5 13 1 2.874 1 1 1 1 H23 bmse000964 5 13 1 2.874 1 1 1 1 H24 bmse000964 5 13 2 26.282 1 1 1 1 C6 bmse000964 5 14 1 1.714 1 1 1 1 H13 bmse000964 5 14 1 1.714 1 1 1 1 H14 bmse000964 5 14 1 1.714 1 1 1 1 H15 bmse000964 5 14 1 1.714 1 1 1 1 H16 bmse000964 5 14 1 1.714 1 1 1 1 H18 bmse000964 5 14 1 1.714 1 1 1 1 H17 bmse000964 5 14 1 1.714 1 1 1 1 H19 bmse000964 5 14 1 1.714 1 1 1 1 H20 bmse000964 5 14 1 1.714 1 1 1 1 H21 bmse000964 5 14 2 25.562 1 1 1 1 C2 bmse000964 5 14 2 25.562 1 1 1 1 C3 bmse000964 5 14 2 25.562 1 1 1 1 C4 bmse000964 5 15 1 1.831 1 1 1 1 H13 bmse000964 5 15 1 1.831 1 1 1 1 H14 bmse000964 5 15 1 1.831 1 1 1 1 H15 bmse000964 5 15 1 1.831 1 1 1 1 H16 bmse000964 5 15 1 1.831 1 1 1 1 H18 bmse000964 5 15 1 1.831 1 1 1 1 H17 bmse000964 5 15 1 1.831 1 1 1 1 H19 bmse000964 5 15 1 1.831 1 1 1 1 H20 bmse000964 5 15 1 1.831 1 1 1 1 H21 bmse000964 5 15 2 19.506 1 1 1 1 C2 bmse000964 5 15 2 19.506 1 1 1 1 C3 bmse000964 5 15 2 19.506 1 1 1 1 C4 bmse000964 5 16 1 1.660 1 1 1 1 H13 bmse000964 5 16 1 1.660 1 1 1 1 H14 bmse000964 5 16 1 1.660 1 1 1 1 H15 bmse000964 5 16 1 1.660 1 1 1 1 H16 bmse000964 5 16 1 1.660 1 1 1 1 H18 bmse000964 5 16 1 1.660 1 1 1 1 H17 bmse000964 5 16 1 1.660 1 1 1 1 H19 bmse000964 5 16 1 1.660 1 1 1 1 H20 bmse000964 5 16 1 1.660 1 1 1 1 H21 bmse000964 5 16 2 17.422 1 1 1 1 C2 bmse000964 5 16 2 17.422 1 1 1 1 C3 bmse000964 5 16 2 17.422 1 1 1 1 C4 bmse000964 5 17 1 1.779 1 1 1 1 H13 bmse000964 5 17 1 1.779 1 1 1 1 H14 bmse000964 5 17 1 1.779 1 1 1 1 H15 bmse000964 5 17 1 1.779 1 1 1 1 H16 bmse000964 5 17 1 1.779 1 1 1 1 H18 bmse000964 5 17 1 1.779 1 1 1 1 H17 bmse000964 5 17 1 1.779 1 1 1 1 H19 bmse000964 5 17 1 1.779 1 1 1 1 H20 bmse000964 5 17 1 1.779 1 1 1 1 H21 bmse000964 5 17 2 11.483 1 1 1 1 C2 bmse000964 5 17 2 11.483 1 1 1 1 C3 bmse000964 5 17 2 11.483 1 1 1 1 C4 bmse000964 5 stop_ save_