data_bmse000754 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000754 _Entry.Title precocene_1 _Entry.Version_type update _Entry.Submission_date 2010-06-22 _Entry.Accession_date 2010-06-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-06-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000754 _Entry.BMRB_internal_directory_name precocene_1 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000754 2 Mark Anderson E. bmse000754 3 John Markley L. bmse000754 4 Ravi Rapolu ? bmse000754 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000754 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000754 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 12 bmse000754 '1H chemical shifts' 14 bmse000754 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 . . 2010-06-23 2010-06-22 original BMRB 'Original spectra from MMC' bmse000754 2 . . 2010-08-06 2010-06-22 update Author '1H_13C_HSQC data updated' bmse000754 3 . . 2010-10-08 2010-06-22 update BMRB 'Removed empty loops for database compliance' bmse000754 4 . . 2010-10-12 2010-06-22 update BMRB 'Corrected C Atom_group in chem shift reference' bmse000754 5 . . 2010-10-26 2010-06-22 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000754 6 . . 2010-11-16 2010-06-22 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000754 7 . . 2011-04-04 2010-06-22 update BMRB 'Added Provenance tag to chem_comp' bmse000754 8 . . 2011-09-09 2010-06-22 update BMRB 'Brought up to date with latest Dictionary' bmse000754 9 . . 2011-12-14 2010-06-22 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000754 10 . . 2012-07-24 2010-06-22 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000754 11 . . 2012-09-13 2010-06-22 update BMRB 'Added PubChem SID 111677883 to database loop' bmse000754 12 . . 2012-10-17 2010-06-22 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000754 13 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000754 14 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000754 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000754 _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. bmse000754 1 2 T. Barrett T. ? bmse000754 1 3 D. Benson D. A. bmse000754 1 4 S. Bryant S. H. bmse000754 1 5 K. Canese K. ? bmse000754 1 6 V. Chetvenin V. ? bmse000754 1 7 D. Church D. M. bmse000754 1 8 M. DiCuccio M. ? bmse000754 1 9 R. Edgar R. ? bmse000754 1 10 S. Federhen S. ? bmse000754 1 11 L. Geer L. Y. bmse000754 1 12 W. Helmberg W. ? bmse000754 1 13 Y. Kapustin Y. ? bmse000754 1 14 D. Kenton D. L. bmse000754 1 15 O. Khovayko O. ? bmse000754 1 16 D. Lipman D. J. bmse000754 1 17 T. Madden T. L. bmse000754 1 18 D. Maglott D. R. bmse000754 1 19 J. Ostell J. ? bmse000754 1 20 K. Pruitt K. D. bmse000754 1 21 G. Schuler G. D. bmse000754 1 22 L. Schriml L. M. bmse000754 1 23 E. Sequeira E. ? bmse000754 1 24 S. Sherry S. T. bmse000754 1 25 K. Sirotkin K. ? bmse000754 1 26 A. Souvorov A. ? bmse000754 1 27 G. Starchenko G. ? bmse000754 1 28 T. Suzek T. O. bmse000754 1 29 R. Tatusov R. ? bmse000754 1 30 T. Tatusova T. A. bmse000754 1 31 L. Bagner L. ? bmse000754 1 32 E. Yaschenko E. ? bmse000754 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000754 _Assembly.ID 1 _Assembly.Name 'Precocene 1' _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 'Precocene 1' 1 $Precocene-1 yes native no no bmse000754 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Precocene-1 _Entity.Sf_category entity _Entity.Sf_framecode Precocene-1 _Entity.Entry_ID bmse000754 _Entity.ID 1 _Entity.Name 'Precocene 1' _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 bmse000754 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 bmse000754 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Precocene-1 n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000754 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 bmse000754 _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 $Precocene-1 'chemical synthesis' bmse000754 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 bmse000754 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Precocene 1' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000754 _Chem_comp.InChI_code InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C12 H14 O2' _Chem_comp.Formula_weight 190.23836 _Chem_comp.Formula_mono_iso_wt_nat 190.0993796936 _Chem_comp.Formula_mono_iso_wt_13C 202.1396377472 _Chem_comp.Formula_mono_iso_wt_15N 190.0993796936 _Chem_comp.Formula_mono_iso_wt_13C_15N 202.1396377472 _Chem_comp.Image_file_name bmse000754.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000754.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 Demethoxyageratochromene synonym bmse000754 1 7-Methoxy-2,2-dimethylchromene synonym bmse000754 1 'Precocene I' synonym bmse000754 1 '2H-1-Benzopyran, 7-methoxy-2,2-dimethyl-' synonym bmse000754 1 2,2-Dimethyl-7-methoxy-2H-1-benzopyran synonym bmse000754 1 'PRICOCENE I' synonym bmse000754 1 6-Demethoxyageratochromene synonym bmse000754 1 '2H-1-Benzopyran, 2,2-dimethyl-7-methoxy-' synonym bmse000754 1 'Precocene 1' synonym bmse000754 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/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3 INCHI na na bmse000754 1 InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3 INCHI ALATIS 3.003 bmse000754 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 7-methoxy-2,2-dimethylchromene PUBCHEM_IUPAC_NAME bmse000754 1 7-methoxy-2,2-dimethyl-chromene PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000754 1 7-methoxy-2,2-dimethyl-1-benzopyran PUBCHEM_IUPAC_CAS_NAME bmse000754 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1(C=CC2=C(O1)C=C(C=C2)OC)C bmse000754 1 isomeric CC1(C=CC2=C(O1)C=C(C=C2)OC)C bmse000754 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 O14 O 3.8660 -0.8343 1 bmse000754 1 O13 O 7.3962 -0.8585 2 bmse000754 1 C12 C 3.0000 -0.3343 3 bmse000754 1 C7 C 3.0000 0.6657 4 bmse000754 1 C11 C 4.7320 -0.3343 5 bmse000754 1 C1 C 2.0000 -0.3343 6 bmse000754 1 C2 C 2.5000 -1.2003 7 bmse000754 1 C9 C 4.7320 0.6657 8 bmse000754 1 C6 C 3.8660 1.1657 9 bmse000754 1 C8 C 5.6260 -0.8690 10 bmse000754 1 C4 C 5.6260 1.2003 11 bmse000754 1 C10 C 6.5321 -0.3551 12 bmse000754 1 C5 C 6.5321 0.6865 13 bmse000754 1 C3 C 8.2641 -0.3618 14 bmse000754 1 H27 H 2.4631 0.9757 15 bmse000754 1 H17 H 2.0000 0.2857 16 bmse000754 1 H15 H 1.3800 -0.3343 17 bmse000754 1 H16 H 2.0000 -0.9543 18 bmse000754 1 H19 H 1.9631 -0.8903 19 bmse000754 1 H18 H 2.1900 -1.7373 20 bmse000754 1 H20 H 3.0369 -1.5103 21 bmse000754 1 H26 H 3.8660 1.7857 22 bmse000754 1 H28 H 5.6188 -1.4889 23 bmse000754 1 H24 H 5.6188 1.8203 24 bmse000754 1 H25 H 7.0678 0.9986 25 bmse000754 1 H23 H 8.5720 -0.8999 26 bmse000754 1 H22 H 8.8022 -0.0539 27 bmse000754 1 H21 H 7.9562 0.1763 28 bmse000754 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O14 O1 BMRB bmse000754 1 O13 O2 BMRB bmse000754 1 C12 C3 BMRB bmse000754 1 C7 C4 BMRB bmse000754 1 C11 C5 BMRB bmse000754 1 C1 C6 BMRB bmse000754 1 C2 C7 BMRB bmse000754 1 C9 C8 BMRB bmse000754 1 C6 C9 BMRB bmse000754 1 C8 C10 BMRB bmse000754 1 C4 C11 BMRB bmse000754 1 C10 C12 BMRB bmse000754 1 C5 C13 BMRB bmse000754 1 C3 C14 BMRB bmse000754 1 H27 H15 BMRB bmse000754 1 H17 H16 BMRB bmse000754 1 H15 H17 BMRB bmse000754 1 H16 H18 BMRB bmse000754 1 H19 H19 BMRB bmse000754 1 H18 H20 BMRB bmse000754 1 H20 H21 BMRB bmse000754 1 H26 H22 BMRB bmse000754 1 H28 H23 BMRB bmse000754 1 H24 H24 BMRB bmse000754 1 H25 H25 BMRB bmse000754 1 H23 H26 BMRB bmse000754 1 H22 H27 BMRB bmse000754 1 H21 H28 BMRB bmse000754 1 O14 O14 ALATIS bmse000754 1 O13 O13 ALATIS bmse000754 1 C12 C12 ALATIS bmse000754 1 C7 C7 ALATIS bmse000754 1 C11 C11 ALATIS bmse000754 1 C1 C1 ALATIS bmse000754 1 C2 C2 ALATIS bmse000754 1 C9 C9 ALATIS bmse000754 1 C6 C6 ALATIS bmse000754 1 C8 C8 ALATIS bmse000754 1 C4 C4 ALATIS bmse000754 1 C10 C10 ALATIS bmse000754 1 C5 C5 ALATIS bmse000754 1 C3 C3 ALATIS bmse000754 1 H27 H27 ALATIS bmse000754 1 H17 H17 ALATIS bmse000754 1 H15 H15 ALATIS bmse000754 1 H16 H16 ALATIS bmse000754 1 H19 H19 ALATIS bmse000754 1 H18 H18 ALATIS bmse000754 1 H20 H20 ALATIS bmse000754 1 H26 H26 ALATIS bmse000754 1 H28 H28 ALATIS bmse000754 1 H24 H24 ALATIS bmse000754 1 H25 H25 ALATIS bmse000754 1 H23 H23 ALATIS bmse000754 1 H22 H22 ALATIS bmse000754 1 H21 H21 ALATIS bmse000754 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 O14 C12 bmse000754 1 2 covalent SING O14 C11 bmse000754 1 3 covalent SING O13 C10 bmse000754 1 4 covalent SING O13 C3 bmse000754 1 5 covalent SING C12 C7 bmse000754 1 6 covalent SING C12 C1 bmse000754 1 7 covalent SING C12 C2 bmse000754 1 8 covalent DOUB C7 C6 bmse000754 1 9 covalent SING C7 H27 bmse000754 1 10 covalent DOUB C11 C9 bmse000754 1 11 covalent SING C11 C8 bmse000754 1 12 covalent SING C1 H17 bmse000754 1 13 covalent SING C1 H15 bmse000754 1 14 covalent SING C1 H16 bmse000754 1 15 covalent SING C2 H19 bmse000754 1 16 covalent SING C2 H18 bmse000754 1 17 covalent SING C2 H20 bmse000754 1 18 covalent SING C9 C6 bmse000754 1 19 covalent SING C9 C4 bmse000754 1 20 covalent SING C6 H26 bmse000754 1 21 covalent DOUB C8 C10 bmse000754 1 22 covalent SING C8 H28 bmse000754 1 23 covalent DOUB C4 C5 bmse000754 1 24 covalent SING C4 H24 bmse000754 1 25 covalent SING C10 C5 bmse000754 1 26 covalent SING C5 H25 bmse000754 1 27 covalent SING C3 H23 bmse000754 1 28 covalent SING C3 H22 bmse000754 1 29 covalent SING C3 H21 bmse000754 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 111677883 sid 'Precocene 1' 'matching entry' bmse000754 1 yes PubChem 28619 cid 'Precocene 1' 'matching entry' bmse000754 1 yes CAS 17598-02-6 ? 'Precocene 1' 'matching entry' bmse000754 1 yes PubChem 171063 sid 'Precocene 1' 'matching entry' bmse000754 1 yes MMCD cq_05693 ? 'Precocene 1' 'matching entry' bmse000754 1 no PubChem 11209 sid 'Precocene 1' 'matching entry' bmse000754 1 no PubChem 10434824 sid 'Precocene 1' 'matching entry' bmse000754 1 no PubChem 10510907 sid 'Precocene 1' 'matching entry' bmse000754 1 no 'CAS Registry' 17598-02-6 'registry number' 'Precocene 1' 'matching entry' bmse000754 1 no EINECS 241-566-0 ? 'Precocene 1' 'matching entry' bmse000754 1 no KEGG C09017 'compound ID' 'Precocene 1' 'matching entry' bmse000754 1 no 'Beilstein Handbook Reference' 5-17-04-00270 ? 'Precocene 1' 'matching entry' bmse000754 1 no ChemIDplus 017598026 ? 'Precocene 1' 'matching entry' bmse000754 1 no 'NIST Chemistry WebBook' 3313435025 ? 'Precocene 1' 'matching entry' bmse000754 1 no NIST 3313435025 ? 'Precocene 1' 'matching entry' bmse000754 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 bmse000754 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000754 _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 'Precocene 1' 'natural abundance' 1 $Precocene-1 Solute 100 mM aldrich 'Precocene 1' bmse000754 1 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000754 1 3 TMS ? ? ? Reference 1 % ? ? bmse000754 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 bmse000754 _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 bmse000754 1 temperature 298 K bmse000754 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000754 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000754 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000754 1 Processing bmse000754 1 'Data analysis' bmse000754 1 'Peak picking' bmse000754 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000754 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000754 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000754 2 'Peak picking' bmse000754 2 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 bmse000754 _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 bmse000754 _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 bmse000754 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000754 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000754 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000754 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000754 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000754 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000754 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000754 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' bmse000754 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000754 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000754 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000754 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000754 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000754 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000754 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000754 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000754 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000754 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000754 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000754 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000754 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000754 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000754 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000754 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 bmse000754 _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 bmse000754 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000754 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 bmse000754 _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 bmse000754 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000754 1 3 '1D 13C' 1 $sample_1 bmse000754 1 4 '1D DEPT90' 1 $sample_1 bmse000754 1 5 '1D DEPT135' 1 $sample_1 bmse000754 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000754 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000754 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000754 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 bmse000754 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 C12 C 13 76.355 1 C3 bmse000754 1 2 1 1 1 C7 C 13 127.833 1 C4 bmse000754 1 3 1 1 1 C11 C 13 154.120 1 C5 bmse000754 1 4 1 1 1 C1 C 13 28.001 1 C6 bmse000754 1 5 1 1 1 C2 C 13 28.001 1 C7 bmse000754 1 6 1 1 1 C9 C 13 114.589 1 C8 bmse000754 1 7 1 1 1 C6 C 13 121.888 1 C9 bmse000754 1 8 1 1 1 C8 C 13 101.933 1 C10 bmse000754 1 9 1 1 1 C4 C 13 126.918 1 C11 bmse000754 1 10 1 1 1 C10 C 13 160.573 1 C12 bmse000754 1 11 1 1 1 C5 C 13 106.621 1 C13 bmse000754 1 12 1 1 1 C3 C 13 55.286 1 C14 bmse000754 1 13 1 1 1 H27 H 1 5.470 1 H15 bmse000754 1 14 1 1 1 H17 H 1 1.421 1 H16 bmse000754 1 15 1 1 1 H15 H 1 1.421 1 H17 bmse000754 1 16 1 1 1 H16 H 1 1.421 1 H18 bmse000754 1 17 1 1 1 H19 H 1 1.421 1 H19 bmse000754 1 18 1 1 1 H18 H 1 1.421 1 H20 bmse000754 1 19 1 1 1 H20 H 1 1.421 1 H21 bmse000754 1 20 1 1 1 H26 H 1 6.272 1 H22 bmse000754 1 21 1 1 1 H28 H 1 6.373 1 H23 bmse000754 1 22 1 1 1 H24 H 1 6.881 1 H24 bmse000754 1 23 1 1 1 H25 H 1 6.403 1 H25 bmse000754 1 24 1 1 1 H23 H 1 3.766 1 H26 bmse000754 1 25 1 1 1 H22 H 1 3.766 1 H27 bmse000754 1 26 1 1 1 H21 H 1 3.766 1 H28 bmse000754 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 bmse000754 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000754 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 bmse000754 1 2 $software_2 bmse000754 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000754 1 2 bmse000754 1 3 bmse000754 1 4 bmse000754 1 5 bmse000754 1 6 bmse000754 1 7 bmse000754 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000754 1 2 1 0.5 integration bmse000754 1 3 1 0.5 integration bmse000754 1 4 1 0.5 integration bmse000754 1 5 1 0.5 integration bmse000754 1 6 3 0.5 integration bmse000754 1 7 7 0.5 integration bmse000754 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 6.881 d bmse000754 1 2 1 6.403 dd bmse000754 1 3 1 6.373 d bmse000754 1 4 1 6.272 d bmse000754 1 5 1 5.470 d bmse000754 1 6 1 3.766 s bmse000754 1 7 1 1.421 s bmse000754 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 6.881 1 1 1 1 H24 bmse000754 1 2 1 6.403 1 1 1 1 H25 bmse000754 1 3 1 6.373 1 1 1 1 H28 bmse000754 1 4 1 6.272 1 1 1 1 H26 bmse000754 1 5 1 5.470 1 1 1 1 H27 bmse000754 1 6 1 3.766 1 1 1 1 H23 bmse000754 1 6 1 3.766 1 1 1 1 H22 bmse000754 1 7 1 1.421 1 1 1 1 H17 bmse000754 1 7 1 1.421 1 1 1 1 H15 bmse000754 1 7 1 1.421 1 1 1 1 H16 bmse000754 1 7 1 1.421 1 1 1 1 H19 bmse000754 1 7 1 1.421 1 1 1 1 H18 bmse000754 1 7 1 1.421 1 1 1 1 H20 bmse000754 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000754 1 2 bmse000754 1 3 bmse000754 1 4 bmse000754 1 5 bmse000754 1 6 bmse000754 1 7 bmse000754 1 8 bmse000754 1 9 bmse000754 1 10 bmse000754 1 11 bmse000754 1 12 bmse000754 1 13 bmse000754 1 14 bmse000754 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 5.176 Height bmse000754 1 2 5.505 Height bmse000754 1 3 3.078 Height bmse000754 1 4 3.713 Height bmse000754 1 5 3.145 Height bmse000754 1 6 3.828 Height bmse000754 1 7 5.713 Height bmse000754 1 8 4.312 Height bmse000754 1 9 4.549 Height bmse000754 1 10 4.860 Height bmse000754 1 11 5.682 Height bmse000754 1 12 5.437 Height bmse000754 1 13 47.673 Height bmse000754 1 14 103.905 Height bmse000754 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 6.889 bmse000754 1 2 1 6.872 bmse000754 1 3 1 6.414 bmse000754 1 4 1 6.409 bmse000754 1 5 1 6.397 bmse000754 1 6 1 6.393 bmse000754 1 7 1 6.375 bmse000754 1 8 1 6.371 bmse000754 1 9 1 6.282 bmse000754 1 10 1 6.263 bmse000754 1 11 1 5.479 bmse000754 1 12 1 5.459 bmse000754 1 13 1 3.765 bmse000754 1 14 1 1.421 bmse000754 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 bmse000754 _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 bmse000754 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 bmse000754 2 2 $software_2 bmse000754 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000754 2 2 bmse000754 2 3 bmse000754 2 4 bmse000754 2 5 bmse000754 2 6 bmse000754 2 7 bmse000754 2 8 bmse000754 2 9 bmse000754 2 10 bmse000754 2 11 bmse000754 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 1 160.573 bmse000754 2 2 1 154.120 bmse000754 2 3 1 127.833 bmse000754 2 4 1 126.918 bmse000754 2 5 1 121.888 bmse000754 2 6 1 114.589 bmse000754 2 7 1 106.621 bmse000754 2 8 1 101.933 bmse000754 2 9 1 76.355 bmse000754 2 10 1 55.286 bmse000754 2 11 1 28.001 bmse000754 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 1 160.573 1 1 1 1 C10 bmse000754 2 2 1 154.120 1 1 1 1 C11 bmse000754 2 3 1 127.833 1 1 1 1 C7 bmse000754 2 4 1 126.918 1 1 1 1 C4 bmse000754 2 5 1 121.888 1 1 1 1 C6 bmse000754 2 6 1 114.589 1 1 1 1 C9 bmse000754 2 7 1 106.621 1 1 1 1 C5 bmse000754 2 8 1 101.933 1 1 1 1 C8 bmse000754 2 9 1 76.355 1 1 1 1 C12 bmse000754 2 10 1 55.286 1 1 1 1 C3 bmse000754 2 11 1 28.001 1 1 1 1 C1 bmse000754 2 11 1 28.001 1 1 1 1 C2 bmse000754 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000754 2 2 bmse000754 2 3 bmse000754 2 4 bmse000754 2 5 bmse000754 2 6 bmse000754 2 7 bmse000754 2 8 bmse000754 2 9 bmse000754 2 10 bmse000754 2 11 bmse000754 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 9.331 Height bmse000754 2 2 8.881 Height bmse000754 2 3 21.676 Height bmse000754 2 4 25.242 Height bmse000754 2 5 25.270 Height bmse000754 2 6 10.079 Height bmse000754 2 7 26.329 Height bmse000754 2 8 22.024 Height bmse000754 2 9 14.645 Height bmse000754 2 10 22.463 Height bmse000754 2 11 56.404 Height bmse000754 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 1 160.595 bmse000754 2 2 1 154.140 bmse000754 2 3 1 127.844 bmse000754 2 4 1 126.939 bmse000754 2 5 1 121.908 bmse000754 2 6 1 114.609 bmse000754 2 7 1 106.636 bmse000754 2 8 1 101.951 bmse000754 2 9 1 76.372 bmse000754 2 10 1 55.303 bmse000754 2 11 1 28.020 bmse000754 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 bmse000754 _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 bmse000754 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 bmse000754 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000754 3 2 bmse000754 3 3 bmse000754 3 4 bmse000754 3 5 bmse000754 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 1 127.824 bmse000754 3 2 1 126.910 bmse000754 3 3 1 121.880 bmse000754 3 4 1 106.613 bmse000754 3 5 1 101.925 bmse000754 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 1 127.824 1 1 1 1 C7 bmse000754 3 2 1 126.910 1 1 1 1 C4 bmse000754 3 3 1 121.880 1 1 1 1 C6 bmse000754 3 4 1 106.613 1 1 1 1 C5 bmse000754 3 5 1 101.925 1 1 1 1 C8 bmse000754 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 bmse000754 _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 bmse000754 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 bmse000754 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000754 4 2 bmse000754 4 3 bmse000754 4 4 bmse000754 4 5 bmse000754 4 6 bmse000754 4 7 bmse000754 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 1 127.826 positive bmse000754 4 2 1 126.912 positive bmse000754 4 3 1 121.882 positive bmse000754 4 4 1 106.616 positive bmse000754 4 5 1 101.928 positive bmse000754 4 6 1 55.280 positive bmse000754 4 7 1 27.996 positive bmse000754 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 1 127.826 1 1 1 1 C7 bmse000754 4 2 1 126.912 1 1 1 1 C4 bmse000754 4 3 1 121.882 1 1 1 1 C6 bmse000754 4 4 1 106.616 1 1 1 1 C5 bmse000754 4 5 1 101.928 1 1 1 1 C8 bmse000754 4 6 1 55.280 1 1 1 1 C3 bmse000754 4 7 1 27.996 1 1 1 1 C1 bmse000754 4 7 1 27.996 1 1 1 1 C2 bmse000754 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000754 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000754 5 2 C 13 'Full C' 18854.049891114 bmse000754 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 bmse000754 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000754 5 2 bmse000754 5 3 bmse000754 5 4 bmse000754 5 5 bmse000754 5 6 bmse000754 5 7 bmse000754 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 5.471 1JCH bmse000754 5 1 2 127.732 1JCH bmse000754 5 2 1 6.887 1JCH bmse000754 5 2 2 126.764 1JCH bmse000754 5 3 1 6.280 1JCH bmse000754 5 3 2 121.731 1JCH bmse000754 5 4 1 6.411 1JCH bmse000754 5 4 2 106.480 1JCH bmse000754 5 5 1 6.381 1JCH bmse000754 5 5 2 101.817 1JCH bmse000754 5 6 1 3.768 1JCH bmse000754 5 6 2 55.181 1JCH bmse000754 5 7 1 1.428 1JCH bmse000754 5 7 2 28.066 1JCH bmse000754 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 5.471 1 1 1 1 H27 bmse000754 5 1 2 127.732 1 1 1 1 C7 bmse000754 5 2 1 6.887 1 1 1 1 H24 bmse000754 5 2 2 126.764 1 1 1 1 C4 bmse000754 5 3 1 6.280 1 1 1 1 H26 bmse000754 5 3 2 121.731 1 1 1 1 C6 bmse000754 5 4 1 6.411 1 1 1 1 H25 bmse000754 5 4 2 106.480 1 1 1 1 C5 bmse000754 5 5 1 6.381 1 1 1 1 H28 bmse000754 5 5 2 101.817 1 1 1 1 C8 bmse000754 5 6 1 3.768 1 1 1 1 H23 bmse000754 5 6 1 3.768 1 1 1 1 H22 bmse000754 5 6 2 55.181 1 1 1 1 C3 bmse000754 5 7 1 1.428 1 1 1 1 H17 bmse000754 5 7 1 1.428 1 1 1 1 H15 bmse000754 5 7 1 1.428 1 1 1 1 H16 bmse000754 5 7 1 1.428 1 1 1 1 H19 bmse000754 5 7 1 1.428 1 1 1 1 H18 bmse000754 5 7 1 1.428 1 1 1 1 H20 bmse000754 5 7 2 28.066 1 1 1 1 C1 bmse000754 5 7 2 28.066 1 1 1 1 C2 bmse000754 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000754 _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 7 _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' 6493.50649350649 bmse000754 6 2 C 13 'Full C' ? bmse000754 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 bmse000754 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000754 6 2 bmse000754 6 3 bmse000754 6 4 bmse000754 6 5 bmse000754 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 1.424 LR bmse000754 6 1 2 127.762 LR bmse000754 6 2 1 6.373 LR bmse000754 6 2 2 106.602 LR bmse000754 6 3 1 6.375 LR bmse000754 6 3 2 114.565 LR bmse000754 6 4 1 6.373 LR bmse000754 6 4 2 154.145 LR bmse000754 6 5 1 6.374 LR bmse000754 6 5 2 160.713 LR bmse000754 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 1.424 1 1 1 1 H17 bmse000754 6 1 1 1.424 1 1 1 1 H15 bmse000754 6 1 1 1.424 1 1 1 1 H16 bmse000754 6 1 1 1.424 1 1 1 1 H19 bmse000754 6 1 1 1.424 1 1 1 1 H18 bmse000754 6 1 1 1.424 1 1 1 1 H20 bmse000754 6 1 2 127.762 1 1 1 1 C7 bmse000754 6 2 1 6.373 1 1 1 1 H28 bmse000754 6 2 2 106.602 1 1 1 1 C5 bmse000754 6 3 1 6.375 1 1 1 1 H28 bmse000754 6 3 2 114.565 1 1 1 1 C9 bmse000754 6 4 1 6.373 1 1 1 1 H28 bmse000754 6 4 2 154.145 1 1 1 1 C11 bmse000754 6 5 1 6.374 1 1 1 1 H28 bmse000754 6 5 2 160.713 1 1 1 1 C10 bmse000754 6 stop_ save_