data_bmse000484 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000484 _Entry.Title squalene _Entry.Version_type update _Entry.Submission_date 2008-04-18 _Entry.Accession_date 2008-04-18 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-04-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000484 _Entry.BMRB_internal_directory_name squalene loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000484 2 Mark Anderson E. bmse000484 3 John Markley L. bmse000484 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 bmse000484 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000484 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 30 bmse000484 '1H chemical shifts' 50 bmse000484 '1H chemical shifts' 50 bmse000484 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 . . 2008-04-18 2008-04-18 original BMRB 'Original spectra from MMC' bmse000484 2 . . 2008-06-17 2008-04-18 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000484 3 . . 2008-07-09 2008-04-18 update BMRB 'fixed misplaced 2D coordinates' bmse000484 4 . . 2008-10-21 2008-04-18 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000484 5 . . 2008-10-21 2008-04-18 update BMRB 'Added assembly and entity information' bmse000484 6 . . 2008-10-28 2008-04-18 update BMRB 'added image and structure file paths' bmse000484 7 . . 2008-11-03 2008-04-18 update BMRB 'Altered tag names due to dictionary update' bmse000484 8 . . 2009-06-03 2008-04-18 update Author 'Updated data with new 13C reference' bmse000484 9 . . 2009-06-04 2008-04-18 update Author 'Updated data with new 13C reference' bmse000484 10 . . 2009-06-18 2008-04-18 update Author 'removed previous assignments,' bmse000484 11 . . 2009-06-18 2008-04-18 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000484 12 . . 2009-07-20 2008-04-18 update BMRB 'Updated the InChI string to match PubChem' bmse000484 13 . . 2010-03-08 2008-04-18 update Author 'updated peak lists and data because of new referencing' bmse000484 14 . . 2010-11-11 2008-04-18 update BMRB 'Reset sweep widths to those found in parameter files' bmse000484 15 . . 2011-03-04 2008-04-18 update BMRB 'Fixed peak list ID issue' bmse000484 16 . . 2011-04-04 2008-04-18 update BMRB 'Added Provenance tag to chem_comp' bmse000484 17 . . 2011-04-11 2008-04-18 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000484 18 . . 2011-09-09 2008-04-18 update BMRB 'Brought up to date with latest Dictionary' bmse000484 19 . . 2011-09-21 2008-04-18 update BMRB 'Standardized Experiment_file data paths' bmse000484 20 . . 2011-09-21 2008-04-18 update BMRB 'Added base dir to data file path' bmse000484 21 . . 2011-12-14 2008-04-18 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000484 22 . . 2012-09-13 2008-04-18 update BMRB 'Added PubChem SID 85165269 to database loop' bmse000484 23 . . 2012-10-17 2008-04-18 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000484 24 . . 2013-03-25 2008-04-18 update BMRB 'Removing reference to missing HH_COSY' bmse000484 25 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000484 26 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000484 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000484 _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. bmse000484 1 2 T. Barrett T. ? bmse000484 1 3 D. Benson D. A. bmse000484 1 4 S. Bryant S. H. bmse000484 1 5 K. Canese K. ? bmse000484 1 6 V. Chetvenin V. ? bmse000484 1 7 D. Church D. M. bmse000484 1 8 M. DiCuccio M. ? bmse000484 1 9 R. Edgar R. ? bmse000484 1 10 S. Federhen S. ? bmse000484 1 11 L. Geer L. Y. bmse000484 1 12 W. Helmberg W. ? bmse000484 1 13 Y. Kapustin Y. ? bmse000484 1 14 D. Kenton D. L. bmse000484 1 15 O. Khovayko O. ? bmse000484 1 16 D. Lipman D. J. bmse000484 1 17 T. Madden T. L. bmse000484 1 18 D. Maglott D. R. bmse000484 1 19 J. Ostell J. ? bmse000484 1 20 K. Pruitt K. D. bmse000484 1 21 G. Schuler G. D. bmse000484 1 22 L. Schriml L. M. bmse000484 1 23 E. Sequeira E. ? bmse000484 1 24 S. Sherry S. T. bmse000484 1 25 K. Sirotkin K. ? bmse000484 1 26 A. Souvorov A. ? bmse000484 1 27 G. Starchenko G. ? bmse000484 1 28 T. Suzek T. O. bmse000484 1 29 R. Tatusov R. ? bmse000484 1 30 T. Tatusova T. A. bmse000484 1 31 L. Bagner L. ? bmse000484 1 32 E. Yaschenko E. ? bmse000484 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000484 _Assembly.ID 1 _Assembly.Name squalene _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 squalene 1 $squalene yes native no no bmse000484 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_squalene _Entity.Sf_category entity _Entity.Sf_framecode squalene _Entity.Entry_ID bmse000484 _Entity.ID 1 _Entity.Name squalene _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 bmse000484 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 bmse000484 _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 $squalene n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000484 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 bmse000484 _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 $squalene 'chemical synthesis' bmse000484 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 bmse000484 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name squalene _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000484 _Chem_comp.InChI_code InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+ _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C30 H50' _Chem_comp.Formula_weight 410.718 _Chem_comp.Formula_mono_iso_wt_nat 410.391251605 _Chem_comp.Formula_mono_iso_wt_13C 440.491896739 _Chem_comp.Formula_mono_iso_wt_15N 410.391251605 _Chem_comp.Formula_mono_iso_wt_13C_15N 440.491896739 _Chem_comp.Image_file_name bmse000484.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000484.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 Supraene synonym bmse000484 1 Squalene synonym bmse000484 1 Spinacene synonym bmse000484 1 2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene synonym bmse000484 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/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18?,29-23?,30-24? ; INCHI na na bmse000484 1 InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+ INCHI ALATIS 3.003 bmse000484 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 (14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene PUBCHEM_IUPAC_NAME bmse000484 1 (14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000484 1 (14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene PUBCHEM_IUPAC_OPENEYE_NAME bmse000484 1 (14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene PUBCHEM_IUPAC_CAS_NAME bmse000484 1 (14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000484 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C bmse000484 1 isomeric CC(=CCCC(=CCCC(=CCC\C=C(/C)\CCC=C(C)CCC=C(C)C)C)C)C bmse000484 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 C21 C 14.9904 -0.2500 1 bmse000484 1 C22 C 8.9282 0.2500 2 bmse000484 1 C9 C 12.3923 0.2500 3 bmse000484 1 C10 C 11.5263 -0.2500 4 bmse000484 1 C13 C 15.8564 0.2500 5 bmse000484 1 C14 C 8.0622 -0.2500 6 bmse000484 1 C27 C 14.1244 0.2500 7 bmse000484 1 C28 C 9.7942 -0.2500 8 bmse000484 1 C17 C 13.2583 -0.2500 9 bmse000484 1 C18 C 10.6603 0.2500 10 bmse000484 1 C29 C 17.5885 0.2500 11 bmse000484 1 C30 C 6.3301 -0.2500 12 bmse000484 1 C19 C 18.4545 -0.2500 13 bmse000484 1 C20 C 5.4641 0.2500 14 bmse000484 1 C23 C 16.7224 -0.2500 15 bmse000484 1 C24 C 7.1962 0.2500 16 bmse000484 1 C11 C 19.3205 0.2500 17 bmse000484 1 C12 C 4.5981 -0.2500 18 bmse000484 1 C5 C 14.1244 1.2500 19 bmse000484 1 C6 C 9.7942 -1.2500 20 bmse000484 1 C7 C 17.5885 1.2500 21 bmse000484 1 C8 C 6.3301 -1.2500 22 bmse000484 1 C15 C 20.1865 -0.2500 23 bmse000484 1 C16 C 3.7321 0.2500 24 bmse000484 1 C25 C 21.0526 0.2500 25 bmse000484 1 C26 C 2.8660 -0.2500 26 bmse000484 1 C1 C 21.0526 1.2500 27 bmse000484 1 C2 C 21.9186 -0.2500 28 bmse000484 1 C3 C 2.0000 0.2500 29 bmse000484 1 C4 C 2.8660 -1.2500 30 bmse000484 1 H75 H 14.5919 -0.7249 31 bmse000484 1 H76 H 15.3889 -0.7249 32 bmse000484 1 H77 H 9.3267 0.7249 33 bmse000484 1 H78 H 8.5297 0.7249 34 bmse000484 1 H55 H 12.7908 0.7249 35 bmse000484 1 H56 H 11.9938 0.7249 36 bmse000484 1 H57 H 11.1278 -0.7249 37 bmse000484 1 H58 H 11.9248 -0.7249 38 bmse000484 1 H63 H 15.4579 0.7249 39 bmse000484 1 H64 H 16.2549 0.7249 40 bmse000484 1 H65 H 8.4607 -0.7249 41 bmse000484 1 H66 H 7.6636 -0.7249 42 bmse000484 1 H69 H 13.2583 -0.8700 43 bmse000484 1 H70 H 10.6603 0.8700 44 bmse000484 1 H71 H 18.8530 -0.7249 45 bmse000484 1 H72 H 18.0560 -0.7249 46 bmse000484 1 H73 H 5.0656 0.7249 47 bmse000484 1 H74 H 5.8626 0.7249 48 bmse000484 1 H79 H 16.7224 -0.8700 49 bmse000484 1 H80 H 7.1962 0.8700 50 bmse000484 1 H59 H 18.9220 0.7249 51 bmse000484 1 H60 H 19.7190 0.7249 52 bmse000484 1 H61 H 4.1995 -0.7249 53 bmse000484 1 H62 H 4.9966 -0.7249 54 bmse000484 1 H44 H 13.5044 1.2500 55 bmse000484 1 H43 H 14.1244 1.8700 56 bmse000484 1 H45 H 14.7444 1.2500 57 bmse000484 1 H47 H 10.4142 -1.2500 58 bmse000484 1 H48 H 9.7942 -1.8700 59 bmse000484 1 H46 H 9.1742 -1.2500 60 bmse000484 1 H49 H 18.2085 1.2500 61 bmse000484 1 H51 H 17.5885 1.8700 62 bmse000484 1 H50 H 16.9685 1.2500 63 bmse000484 1 H54 H 5.7101 -1.2500 64 bmse000484 1 H52 H 6.3301 -1.8700 65 bmse000484 1 H53 H 6.9501 -1.2500 66 bmse000484 1 H67 H 20.1865 -0.8700 67 bmse000484 1 H68 H 3.7321 0.8700 68 bmse000484 1 H33 H 21.6726 1.2500 69 bmse000484 1 H32 H 21.0526 1.8700 70 bmse000484 1 H31 H 20.4326 1.2500 71 bmse000484 1 H34 H 22.4555 -0.5600 72 bmse000484 1 H35 H 21.6086 -0.7869 73 bmse000484 1 H36 H 22.2286 0.2869 74 bmse000484 1 H38 H 1.6900 -0.2869 75 bmse000484 1 H37 H 1.4631 0.5600 76 bmse000484 1 H39 H 2.3100 0.7869 77 bmse000484 1 H40 H 3.4860 -1.2500 78 bmse000484 1 H41 H 2.8660 -1.8700 79 bmse000484 1 H42 H 2.2460 -1.2500 80 bmse000484 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C21 C1 BMRB bmse000484 1 C22 C2 BMRB bmse000484 1 C9 C3 BMRB bmse000484 1 C10 C4 BMRB bmse000484 1 C13 C5 BMRB bmse000484 1 C14 C6 BMRB bmse000484 1 C27 C7 BMRB bmse000484 1 C28 C8 BMRB bmse000484 1 C17 C9 BMRB bmse000484 1 C18 C10 BMRB bmse000484 1 C29 C11 BMRB bmse000484 1 C30 C12 BMRB bmse000484 1 C19 C13 BMRB bmse000484 1 C20 C14 BMRB bmse000484 1 C23 C15 BMRB bmse000484 1 C24 C16 BMRB bmse000484 1 C11 C17 BMRB bmse000484 1 C12 C18 BMRB bmse000484 1 C5 C19 BMRB bmse000484 1 C6 C20 BMRB bmse000484 1 C7 C21 BMRB bmse000484 1 C8 C22 BMRB bmse000484 1 C15 C23 BMRB bmse000484 1 C16 C24 BMRB bmse000484 1 C25 C25 BMRB bmse000484 1 C26 C26 BMRB bmse000484 1 C1 C27 BMRB bmse000484 1 C2 C28 BMRB bmse000484 1 C3 C29 BMRB bmse000484 1 C4 C30 BMRB bmse000484 1 H75 H31 BMRB bmse000484 1 H76 H32 BMRB bmse000484 1 H77 H33 BMRB bmse000484 1 H78 H34 BMRB bmse000484 1 H55 H35 BMRB bmse000484 1 H56 H36 BMRB bmse000484 1 H57 H37 BMRB bmse000484 1 H58 H38 BMRB bmse000484 1 H63 H39 BMRB bmse000484 1 H64 H40 BMRB bmse000484 1 H65 H41 BMRB bmse000484 1 H66 H42 BMRB bmse000484 1 H69 H43 BMRB bmse000484 1 H70 H44 BMRB bmse000484 1 H71 H45 BMRB bmse000484 1 H72 H46 BMRB bmse000484 1 H73 H47 BMRB bmse000484 1 H74 H48 BMRB bmse000484 1 H79 H49 BMRB bmse000484 1 H80 H50 BMRB bmse000484 1 H59 H51 BMRB bmse000484 1 H60 H52 BMRB bmse000484 1 H61 H53 BMRB bmse000484 1 H62 H54 BMRB bmse000484 1 H44 H55 BMRB bmse000484 1 H43 H56 BMRB bmse000484 1 H45 H57 BMRB bmse000484 1 H47 H58 BMRB bmse000484 1 H48 H59 BMRB bmse000484 1 H46 H60 BMRB bmse000484 1 H49 H61 BMRB bmse000484 1 H51 H62 BMRB bmse000484 1 H50 H63 BMRB bmse000484 1 H54 H64 BMRB bmse000484 1 H52 H65 BMRB bmse000484 1 H53 H66 BMRB bmse000484 1 H67 H67 BMRB bmse000484 1 H68 H68 BMRB bmse000484 1 H33 H69 BMRB bmse000484 1 H32 H70 BMRB bmse000484 1 H31 H71 BMRB bmse000484 1 H34 H72 BMRB bmse000484 1 H35 H73 BMRB bmse000484 1 H36 H74 BMRB bmse000484 1 H38 H75 BMRB bmse000484 1 H37 H76 BMRB bmse000484 1 H39 H77 BMRB bmse000484 1 H40 H78 BMRB bmse000484 1 H41 H79 BMRB bmse000484 1 H42 H80 BMRB bmse000484 1 C21 C21 ALATIS bmse000484 1 C22 C22 ALATIS bmse000484 1 C9 C9 ALATIS bmse000484 1 C10 C10 ALATIS bmse000484 1 C13 C13 ALATIS bmse000484 1 C14 C14 ALATIS bmse000484 1 C27 C27 ALATIS bmse000484 1 C28 C28 ALATIS bmse000484 1 C17 C17 ALATIS bmse000484 1 C18 C18 ALATIS bmse000484 1 C29 C29 ALATIS bmse000484 1 C30 C30 ALATIS bmse000484 1 C19 C19 ALATIS bmse000484 1 C20 C20 ALATIS bmse000484 1 C23 C23 ALATIS bmse000484 1 C24 C24 ALATIS bmse000484 1 C11 C11 ALATIS bmse000484 1 C12 C12 ALATIS bmse000484 1 C5 C5 ALATIS bmse000484 1 C6 C6 ALATIS bmse000484 1 C7 C7 ALATIS bmse000484 1 C8 C8 ALATIS bmse000484 1 C15 C15 ALATIS bmse000484 1 C16 C16 ALATIS bmse000484 1 C25 C25 ALATIS bmse000484 1 C26 C26 ALATIS bmse000484 1 C1 C1 ALATIS bmse000484 1 C2 C2 ALATIS bmse000484 1 C3 C3 ALATIS bmse000484 1 C4 C4 ALATIS bmse000484 1 H75 H75 ALATIS bmse000484 1 H76 H76 ALATIS bmse000484 1 H77 H77 ALATIS bmse000484 1 H78 H78 ALATIS bmse000484 1 H55 H55 ALATIS bmse000484 1 H56 H56 ALATIS bmse000484 1 H57 H57 ALATIS bmse000484 1 H58 H58 ALATIS bmse000484 1 H63 H63 ALATIS bmse000484 1 H64 H64 ALATIS bmse000484 1 H65 H65 ALATIS bmse000484 1 H66 H66 ALATIS bmse000484 1 H69 H69 ALATIS bmse000484 1 H70 H70 ALATIS bmse000484 1 H71 H71 ALATIS bmse000484 1 H72 H72 ALATIS bmse000484 1 H73 H73 ALATIS bmse000484 1 H74 H74 ALATIS bmse000484 1 H79 H79 ALATIS bmse000484 1 H80 H80 ALATIS bmse000484 1 H59 H59 ALATIS bmse000484 1 H60 H60 ALATIS bmse000484 1 H61 H61 ALATIS bmse000484 1 H62 H62 ALATIS bmse000484 1 H44 H44 ALATIS bmse000484 1 H43 H43 ALATIS bmse000484 1 H45 H45 ALATIS bmse000484 1 H47 H47 ALATIS bmse000484 1 H48 H48 ALATIS bmse000484 1 H46 H46 ALATIS bmse000484 1 H49 H49 ALATIS bmse000484 1 H51 H51 ALATIS bmse000484 1 H50 H50 ALATIS bmse000484 1 H54 H54 ALATIS bmse000484 1 H52 H52 ALATIS bmse000484 1 H53 H53 ALATIS bmse000484 1 H67 H67 ALATIS bmse000484 1 H68 H68 ALATIS bmse000484 1 H33 H33 ALATIS bmse000484 1 H32 H32 ALATIS bmse000484 1 H31 H31 ALATIS bmse000484 1 H34 H34 ALATIS bmse000484 1 H35 H35 ALATIS bmse000484 1 H36 H36 ALATIS bmse000484 1 H38 H38 ALATIS bmse000484 1 H37 H37 ALATIS bmse000484 1 H39 H39 ALATIS bmse000484 1 H40 H40 ALATIS bmse000484 1 H41 H41 ALATIS bmse000484 1 H42 H42 ALATIS bmse000484 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 C21 C13 bmse000484 1 2 covalent SING C21 C27 bmse000484 1 3 covalent SING C21 H75 bmse000484 1 4 covalent SING C21 H76 bmse000484 1 5 covalent SING C22 C14 bmse000484 1 6 covalent SING C22 C28 bmse000484 1 7 covalent SING C22 H77 bmse000484 1 8 covalent SING C22 H78 bmse000484 1 9 covalent SING C9 C10 bmse000484 1 10 covalent SING C9 C17 bmse000484 1 11 covalent SING C9 H55 bmse000484 1 12 covalent SING C9 H56 bmse000484 1 13 covalent SING C10 C18 bmse000484 1 14 covalent SING C10 H57 bmse000484 1 15 covalent SING C10 H58 bmse000484 1 16 covalent SING C13 C23 bmse000484 1 17 covalent SING C13 H63 bmse000484 1 18 covalent SING C13 H64 bmse000484 1 19 covalent SING C14 C24 bmse000484 1 20 covalent SING C14 H65 bmse000484 1 21 covalent SING C14 H66 bmse000484 1 22 covalent DOUB C27 C17 bmse000484 1 23 covalent SING C27 C5 bmse000484 1 24 covalent DOUB C28 C18 bmse000484 1 25 covalent SING C28 C6 bmse000484 1 26 covalent SING C17 H69 bmse000484 1 27 covalent SING C18 H70 bmse000484 1 28 covalent SING C29 C19 bmse000484 1 29 covalent DOUB C29 C23 bmse000484 1 30 covalent SING C29 C7 bmse000484 1 31 covalent SING C30 C20 bmse000484 1 32 covalent DOUB C30 C24 bmse000484 1 33 covalent SING C30 C8 bmse000484 1 34 covalent SING C19 C11 bmse000484 1 35 covalent SING C19 H71 bmse000484 1 36 covalent SING C19 H72 bmse000484 1 37 covalent SING C20 C12 bmse000484 1 38 covalent SING C20 H73 bmse000484 1 39 covalent SING C20 H74 bmse000484 1 40 covalent SING C23 H79 bmse000484 1 41 covalent SING C24 H80 bmse000484 1 42 covalent SING C11 C15 bmse000484 1 43 covalent SING C11 H59 bmse000484 1 44 covalent SING C11 H60 bmse000484 1 45 covalent SING C12 C16 bmse000484 1 46 covalent SING C12 H61 bmse000484 1 47 covalent SING C12 H62 bmse000484 1 48 covalent SING C5 H44 bmse000484 1 49 covalent SING C5 H43 bmse000484 1 50 covalent SING C5 H45 bmse000484 1 51 covalent SING C6 H47 bmse000484 1 52 covalent SING C6 H48 bmse000484 1 53 covalent SING C6 H46 bmse000484 1 54 covalent SING C7 H49 bmse000484 1 55 covalent SING C7 H51 bmse000484 1 56 covalent SING C7 H50 bmse000484 1 57 covalent SING C8 H54 bmse000484 1 58 covalent SING C8 H52 bmse000484 1 59 covalent SING C8 H53 bmse000484 1 60 covalent DOUB C15 C25 bmse000484 1 61 covalent SING C15 H67 bmse000484 1 62 covalent DOUB C16 C26 bmse000484 1 63 covalent SING C16 H68 bmse000484 1 64 covalent SING C25 C1 bmse000484 1 65 covalent SING C25 C2 bmse000484 1 66 covalent SING C26 C3 bmse000484 1 67 covalent SING C26 C4 bmse000484 1 68 covalent SING C1 H33 bmse000484 1 69 covalent SING C1 H32 bmse000484 1 70 covalent SING C1 H31 bmse000484 1 71 covalent SING C2 H34 bmse000484 1 72 covalent SING C2 H35 bmse000484 1 73 covalent SING C2 H36 bmse000484 1 74 covalent SING C3 H38 bmse000484 1 75 covalent SING C3 H37 bmse000484 1 76 covalent SING C3 H39 bmse000484 1 77 covalent SING C4 H40 bmse000484 1 78 covalent SING C4 H41 bmse000484 1 79 covalent SING C4 H42 bmse000484 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 85165269 sid squalene 'matching entry' bmse000484 1 no PubChem 5280370 cid squalene 'matching entry' bmse000484 1 no PubChem 24899564 sid squalene 'matching entry' bmse000484 1 no PubChem 39289532 sid squalene 'matching entry' bmse000484 1 no PubChem 4013 sid squalene 'matching entry' bmse000484 1 no PubChem 24867671 sid squalene 'matching entry' bmse000484 1 no PubChem 24701822 sid squalene 'matching entry' bmse000484 1 no 'CAS Registry' 111-02-4 'registry number' squalene 'matching entry' bmse000484 1 no Sigma-Aldrich S3626_SIGMA ? squalene 'matching entry' bmse000484 1 no LipidMAPS LMPR01060008 ? squalene 'matching entry' bmse000484 1 no ChemSpider 4444065 ? squalene 'matching entry' bmse000484 1 no KEGG C00751 'compound ID' squalene 'matching entry' bmse000484 1 yes MMCD cq_00507 ? squalene 'matching entry' bmse000484 1 yes MDL MFCD00008912 ? squalene 'matching entry' bmse000484 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 bmse000484 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000484 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 squalene 'natural abundance' 1 $squalene Solute Saturated 1 Sigma squalene n/a bmse000484 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000484 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000484 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 bmse000484 _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 bmse000484 1 temperature 298 K bmse000484 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000484 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000484 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000484 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000484 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000484 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000484 2 Processing bmse000484 2 'Data analysis' bmse000484 2 'Peak picking' bmse000484 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000484 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000484 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000484 3 'Peak picking' bmse000484 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000484 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000484 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000484 4 'Peak picking' bmse000484 4 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 bmse000484 _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 bmse000484 _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 bmse000484 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000484 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000484 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000484 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000484 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000484 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000484 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' bmse000484 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000484 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000484 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000484 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000484 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000484 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000484 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000484 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000484 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000484 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000484 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000484 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000484 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000484 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 bmse000484 _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 bmse000484 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000484 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 bmse000484 _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 bmse000484 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000484 1 3 '1D 13C' 1 $sample_1 bmse000484 1 4 '1D DEPT90' 1 $sample_1 bmse000484 1 5 '1D DEPT135' 1 $sample_1 bmse000484 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000484 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000484 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000484 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 C21 C 13 39.801 4 C1 bmse000484 1 2 1 1 1 C22 C 13 39.801 4 C2 bmse000484 1 3 1 1 1 C9 C 13 28.272 4 C3 bmse000484 1 4 1 1 1 C10 C 13 26.763 4 C4 bmse000484 1 5 1 1 1 C13 C 13 26.657 4 C5 bmse000484 1 6 1 1 1 C14 C 13 28.272 4 C6 bmse000484 1 7 1 1 1 C27 C 13 135.085 4 C7 bmse000484 1 8 1 1 1 C28 C 13 134.880 4 C8 bmse000484 1 9 1 1 1 C17 C 13 124.404 4 C9 bmse000484 1 10 1 1 1 C18 C 13 124.285 4 C10 bmse000484 1 11 1 1 1 C29 C 13 131.227 4 C11 bmse000484 1 12 1 1 1 C30 C 13 135.085 4 C12 bmse000484 1 13 1 1 1 C19 C 13 39.801 4 C13 bmse000484 1 14 1 1 1 C20 C 13 39.801 4 C14 bmse000484 1 15 1 1 1 C23 C 13 124.404 4 C15 bmse000484 1 16 1 1 1 C24 C 13 124.285 4 C16 bmse000484 1 17 1 1 1 C11 C 13 26.763 4 C17 bmse000484 1 18 1 1 1 C12 C 13 26.657 4 C18 bmse000484 1 19 1 1 1 C5 C 13 17.672 4 C19 bmse000484 1 20 1 1 1 C6 C 13 16.028 4 C20 bmse000484 1 21 1 1 1 C7 C 13 15.986 4 C21 bmse000484 1 22 1 1 1 C8 C 13 17.672 4 C22 bmse000484 1 23 1 1 1 C15 C 13 124.404 4 C23 bmse000484 1 24 1 1 1 C16 C 13 124.285 4 C24 bmse000484 1 25 1 1 1 C25 C 13 134.880 4 C25 bmse000484 1 26 1 1 1 C26 C 13 131.227 4 C26 bmse000484 1 27 1 1 1 C1 C 13 16.028 4 C27 bmse000484 1 28 1 1 1 C2 C 13 15.986 4 C28 bmse000484 1 29 1 1 1 C3 C 13 17.672 4 C29 bmse000484 1 30 1 1 1 C4 C 13 16.028 4 C30 bmse000484 1 31 1 1 1 H75 H 1 2.023 4 H31 bmse000484 1 32 1 1 1 H76 H 1 2.023 4 H32 bmse000484 1 33 1 1 1 H77 H 1 2.023 4 H33 bmse000484 1 34 1 1 1 H78 H 1 2.023 4 H34 bmse000484 1 35 1 1 1 H55 H 1 2.023 4 H35 bmse000484 1 36 1 1 1 H56 H 1 2.023 4 H36 bmse000484 1 37 1 1 1 H57 H 1 2.023 4 H37 bmse000484 1 38 1 1 1 H58 H 1 2.023 4 H38 bmse000484 1 39 1 1 1 H63 H 1 2.023 4 H39 bmse000484 1 40 1 1 1 H64 H 1 2.023 4 H40 bmse000484 1 41 1 1 1 H65 H 1 2.023 4 H41 bmse000484 1 42 1 1 1 H66 H 1 2.023 4 H42 bmse000484 1 43 1 1 1 H69 H 1 5.119 4 H43 bmse000484 1 44 1 1 1 H70 H 1 5.119 4 H44 bmse000484 1 45 1 1 1 H71 H 1 2.023 4 H45 bmse000484 1 46 1 1 1 H72 H 1 2.023 4 H46 bmse000484 1 47 1 1 1 H73 H 1 2.023 4 H47 bmse000484 1 48 1 1 1 H74 H 1 2.023 4 H48 bmse000484 1 49 1 1 1 H79 H 1 5.119 4 H49 bmse000484 1 50 1 1 1 H80 H 1 5.119 4 H50 bmse000484 1 51 1 1 1 H59 H 1 2.023 4 H51 bmse000484 1 52 1 1 1 H60 H 1 2.023 4 H52 bmse000484 1 53 1 1 1 H61 H 1 2.023 4 H53 bmse000484 1 54 1 1 1 H62 H 1 2.023 4 H54 bmse000484 1 55 1 1 1 H44 H 1 1.680 4 H55 bmse000484 1 56 1 1 1 H43 H 1 1.601 4 H56 bmse000484 1 57 1 1 1 H45 H 1 1.680 4 H57 bmse000484 1 58 1 1 1 H47 H 1 1.601 4 H58 bmse000484 1 59 1 1 1 H48 H 1 1.680 4 H59 bmse000484 1 60 1 1 1 H46 H 1 1.601 4 H60 bmse000484 1 61 1 1 1 H49 H 1 1.680 4 H61 bmse000484 1 62 1 1 1 H51 H 1 1.601 4 H62 bmse000484 1 63 1 1 1 H50 H 1 1.680 4 H63 bmse000484 1 64 1 1 1 H54 H 1 1.601 4 H64 bmse000484 1 65 1 1 1 H52 H 1 1.680 4 H65 bmse000484 1 66 1 1 1 H53 H 1 1.601 4 H66 bmse000484 1 67 1 1 1 H67 H 1 5.119 4 H67 bmse000484 1 68 1 1 1 H68 H 1 5.119 4 H68 bmse000484 1 69 1 1 1 H33 H 1 1.680 4 H69 bmse000484 1 70 1 1 1 H32 H 1 1.601 4 H70 bmse000484 1 71 1 1 1 H31 H 1 1.680 4 H71 bmse000484 1 72 1 1 1 H34 H 1 1.601 4 H72 bmse000484 1 73 1 1 1 H35 H 1 1.680 4 H73 bmse000484 1 74 1 1 1 H36 H 1 1.601 4 H74 bmse000484 1 75 1 1 1 H38 H 1 1.680 4 H75 bmse000484 1 76 1 1 1 H37 H 1 1.601 4 H76 bmse000484 1 77 1 1 1 H39 H 1 1.680 4 H77 bmse000484 1 78 1 1 1 H40 H 1 1.601 4 H78 bmse000484 1 79 1 1 1 H41 H 1 1.680 4 H79 bmse000484 1 80 1 1 1 H42 H 1 1.601 4 H80 bmse000484 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse000484 1 1 4 bmse000484 1 1 5 bmse000484 1 1 6 bmse000484 1 1 17 bmse000484 1 1 18 bmse000484 1 2 7 bmse000484 1 2 8 bmse000484 1 2 11 bmse000484 1 2 12 bmse000484 1 2 25 bmse000484 1 2 26 bmse000484 1 3 9 bmse000484 1 3 10 bmse000484 1 3 15 bmse000484 1 3 16 bmse000484 1 3 23 bmse000484 1 3 24 bmse000484 1 4 19 bmse000484 1 4 20 bmse000484 1 4 21 bmse000484 1 4 22 bmse000484 1 4 27 bmse000484 1 4 28 bmse000484 1 4 29 bmse000484 1 4 30 bmse000484 1 5 55 bmse000484 1 5 56 bmse000484 1 5 57 bmse000484 1 5 58 bmse000484 1 5 59 bmse000484 1 5 60 bmse000484 1 5 61 bmse000484 1 5 62 bmse000484 1 5 63 bmse000484 1 5 64 bmse000484 1 5 65 bmse000484 1 5 66 bmse000484 1 5 69 bmse000484 1 5 70 bmse000484 1 5 71 bmse000484 1 5 72 bmse000484 1 5 73 bmse000484 1 5 74 bmse000484 1 5 75 bmse000484 1 5 76 bmse000484 1 5 77 bmse000484 1 5 78 bmse000484 1 5 79 bmse000484 1 5 80 bmse000484 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 bmse000484 _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' 7002.80112044818 bmse000484 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 2 $software_2 bmse000484 1 4 $software_4 bmse000484 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000484 1 2 bmse000484 1 3 bmse000484 1 4 bmse000484 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 3 integration bmse000484 1 2 11 integration bmse000484 1 3 3 integration bmse000484 1 4 9 integration bmse000484 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 5.119 m bmse000484 1 2 1 2.023 m bmse000484 1 3 1 1.680 s bmse000484 1 4 1 1.601 s bmse000484 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.119 1 1 1 H69 bmse000484 1 1 1 5.119 1 1 1 H70 bmse000484 1 1 1 5.119 1 1 1 H79 bmse000484 1 1 1 5.119 1 1 1 H80 bmse000484 1 1 1 5.119 1 1 1 H67 bmse000484 1 1 1 5.119 1 1 1 H68 bmse000484 1 2 1 2.023 1 1 1 H75 bmse000484 1 2 1 2.023 1 1 1 H76 bmse000484 1 2 1 2.023 1 1 1 H77 bmse000484 1 2 1 2.023 1 1 1 H78 bmse000484 1 2 1 2.023 1 1 1 H55 bmse000484 1 2 1 2.023 1 1 1 H56 bmse000484 1 2 1 2.023 1 1 1 H57 bmse000484 1 2 1 2.023 1 1 1 H58 bmse000484 1 2 1 2.023 1 1 1 H63 bmse000484 1 2 1 2.023 1 1 1 H64 bmse000484 1 2 1 2.023 1 1 1 H65 bmse000484 1 2 1 2.023 1 1 1 H66 bmse000484 1 2 1 2.023 1 1 1 H71 bmse000484 1 2 1 2.023 1 1 1 H72 bmse000484 1 2 1 2.023 1 1 1 H73 bmse000484 1 2 1 2.023 1 1 1 H74 bmse000484 1 2 1 2.023 1 1 1 H59 bmse000484 1 2 1 2.023 1 1 1 H60 bmse000484 1 2 1 2.023 1 1 1 H61 bmse000484 1 2 1 2.023 1 1 1 H62 bmse000484 1 3 1 1.680 1 1 1 H44 bmse000484 1 3 1 1.680 1 1 1 H43 bmse000484 1 3 1 1.680 1 1 1 H45 bmse000484 1 3 1 1.680 1 1 1 H47 bmse000484 1 3 1 1.680 1 1 1 H48 bmse000484 1 3 1 1.680 1 1 1 H46 bmse000484 1 3 1 1.680 1 1 1 H49 bmse000484 1 3 1 1.680 1 1 1 H51 bmse000484 1 3 1 1.680 1 1 1 H50 bmse000484 1 3 1 1.680 1 1 1 H54 bmse000484 1 3 1 1.680 1 1 1 H52 bmse000484 1 3 1 1.680 1 1 1 H53 bmse000484 1 3 1 1.680 1 1 1 H33 bmse000484 1 3 1 1.680 1 1 1 H32 bmse000484 1 3 1 1.680 1 1 1 H31 bmse000484 1 3 1 1.680 1 1 1 H34 bmse000484 1 3 1 1.680 1 1 1 H35 bmse000484 1 3 1 1.680 1 1 1 H36 bmse000484 1 3 1 1.680 1 1 1 H38 bmse000484 1 3 1 1.680 1 1 1 H37 bmse000484 1 3 1 1.680 1 1 1 H39 bmse000484 1 3 1 1.680 1 1 1 H40 bmse000484 1 3 1 1.680 1 1 1 H41 bmse000484 1 3 1 1.680 1 1 1 H42 bmse000484 1 4 1 1.601 1 1 1 H44 bmse000484 1 4 1 1.601 1 1 1 H43 bmse000484 1 4 1 1.601 1 1 1 H45 bmse000484 1 4 1 1.601 1 1 1 H47 bmse000484 1 4 1 1.601 1 1 1 H48 bmse000484 1 4 1 1.601 1 1 1 H46 bmse000484 1 4 1 1.601 1 1 1 H49 bmse000484 1 4 1 1.601 1 1 1 H51 bmse000484 1 4 1 1.601 1 1 1 H50 bmse000484 1 4 1 1.601 1 1 1 H54 bmse000484 1 4 1 1.601 1 1 1 H52 bmse000484 1 4 1 1.601 1 1 1 H53 bmse000484 1 4 1 1.601 1 1 1 H33 bmse000484 1 4 1 1.601 1 1 1 H32 bmse000484 1 4 1 1.601 1 1 1 H31 bmse000484 1 4 1 1.601 1 1 1 H34 bmse000484 1 4 1 1.601 1 1 1 H35 bmse000484 1 4 1 1.601 1 1 1 H36 bmse000484 1 4 1 1.601 1 1 1 H38 bmse000484 1 4 1 1.601 1 1 1 H37 bmse000484 1 4 1 1.601 1 1 1 H39 bmse000484 1 4 1 1.601 1 1 1 H40 bmse000484 1 4 1 1.601 1 1 1 H41 bmse000484 1 4 1 1.601 1 1 1 H42 bmse000484 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000484 1 2 bmse000484 1 3 bmse000484 1 4 bmse000484 1 5 bmse000484 1 6 bmse000484 1 7 bmse000484 1 8 bmse000484 1 9 bmse000484 1 10 bmse000484 1 11 bmse000484 1 12 bmse000484 1 13 bmse000484 1 14 bmse000484 1 15 bmse000484 1 16 bmse000484 1 17 bmse000484 1 18 bmse000484 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 5.958 Height bmse000484 1 2 4.864 Height bmse000484 1 3 7.221 Height bmse000484 1 4 6.181 Height bmse000484 1 5 2.865 Height bmse000484 1 6 3.594 Height bmse000484 1 7 11.665 Height bmse000484 1 8 19.141 Height bmse000484 1 9 16.216 Height bmse000484 1 10 7.242 Height bmse000484 1 11 15.887 Height bmse000484 1 12 15.750 Height bmse000484 1 13 18.079 Height bmse000484 1 14 24.722 Height bmse000484 1 15 19.028 Height bmse000484 1 16 6.857 Height bmse000484 1 17 42.727 Height bmse000484 1 18 99.792 Height bmse000484 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 5.149 bmse000484 1 2 1 5.132 bmse000484 1 3 1 5.117 bmse000484 1 4 1 5.100 bmse000484 1 5 1 5.084 bmse000484 1 6 1 2.101 bmse000484 1 7 1 2.086 bmse000484 1 8 1 2.071 bmse000484 1 9 1 2.056 bmse000484 1 10 1 2.041 bmse000484 1 11 1 2.022 bmse000484 1 12 1 2.016 bmse000484 1 13 1 2.009 bmse000484 1 14 1 1.988 bmse000484 1 15 1 1.973 bmse000484 1 16 1 1.959 bmse000484 1 17 1 1.679 bmse000484 1 18 1 1.601 bmse000484 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 bmse000484 _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' 30303.0303030303 bmse000484 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 2 $software_2 bmse000484 2 4 $software_4 bmse000484 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000484 2 2 bmse000484 2 3 bmse000484 2 4 bmse000484 2 5 bmse000484 2 6 bmse000484 2 7 bmse000484 2 8 bmse000484 2 9 bmse000484 2 10 bmse000484 2 11 bmse000484 2 12 bmse000484 2 13 bmse000484 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 1 135.085 bmse000484 2 2 1 134.880 bmse000484 2 3 1 131.227 bmse000484 2 4 1 124.404 bmse000484 2 5 1 124.285 bmse000484 2 6 1 39.741 bmse000484 2 7 1 28.272 bmse000484 2 8 1 26.763 bmse000484 2 9 1 26.657 bmse000484 2 10 1 25.691 bmse000484 2 11 1 17.665 bmse000484 2 12 1 16.037 bmse000484 2 13 1 15.991 bmse000484 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 135.085 1 1 1 C27 bmse000484 2 1 1 135.085 1 1 1 C28 bmse000484 2 1 1 135.085 1 1 1 C29 bmse000484 2 1 1 135.085 1 1 1 C30 bmse000484 2 1 1 135.085 1 1 1 C25 bmse000484 2 1 1 135.085 1 1 1 C26 bmse000484 2 2 1 134.880 1 1 1 C27 bmse000484 2 2 1 134.880 1 1 1 C28 bmse000484 2 2 1 134.880 1 1 1 C29 bmse000484 2 2 1 134.880 1 1 1 C30 bmse000484 2 2 1 134.880 1 1 1 C25 bmse000484 2 2 1 134.880 1 1 1 C26 bmse000484 2 3 1 131.227 1 1 1 C27 bmse000484 2 3 1 131.227 1 1 1 C28 bmse000484 2 3 1 131.227 1 1 1 C29 bmse000484 2 3 1 131.227 1 1 1 C30 bmse000484 2 3 1 131.227 1 1 1 C25 bmse000484 2 3 1 131.227 1 1 1 C26 bmse000484 2 4 1 124.404 1 1 1 C17 bmse000484 2 4 1 124.404 1 1 1 C18 bmse000484 2 4 1 124.404 1 1 1 C23 bmse000484 2 4 1 124.404 1 1 1 C24 bmse000484 2 4 1 124.404 1 1 1 C15 bmse000484 2 4 1 124.404 1 1 1 C16 bmse000484 2 5 1 124.285 1 1 1 C17 bmse000484 2 5 1 124.285 1 1 1 C18 bmse000484 2 5 1 124.285 1 1 1 C23 bmse000484 2 5 1 124.285 1 1 1 C24 bmse000484 2 5 1 124.285 1 1 1 C15 bmse000484 2 5 1 124.285 1 1 1 C16 bmse000484 2 6 1 39.741 1 1 1 C21 bmse000484 2 6 1 39.741 1 1 1 C22 bmse000484 2 6 1 39.741 1 1 1 C19 bmse000484 2 6 1 39.741 1 1 1 C20 bmse000484 2 7 1 28.272 1 1 1 C9 bmse000484 2 7 1 28.272 1 1 1 C10 bmse000484 2 7 1 28.272 1 1 1 C13 bmse000484 2 7 1 28.272 1 1 1 C14 bmse000484 2 7 1 28.272 1 1 1 C11 bmse000484 2 7 1 28.272 1 1 1 C12 bmse000484 2 8 1 26.763 1 1 1 C9 bmse000484 2 8 1 26.763 1 1 1 C10 bmse000484 2 8 1 26.763 1 1 1 C13 bmse000484 2 8 1 26.763 1 1 1 C14 bmse000484 2 8 1 26.763 1 1 1 C11 bmse000484 2 8 1 26.763 1 1 1 C12 bmse000484 2 9 1 26.657 1 1 1 C9 bmse000484 2 9 1 26.657 1 1 1 C10 bmse000484 2 9 1 26.657 1 1 1 C13 bmse000484 2 9 1 26.657 1 1 1 C14 bmse000484 2 9 1 26.657 1 1 1 C11 bmse000484 2 9 1 26.657 1 1 1 C12 bmse000484 2 10 1 25.691 1 1 1 C5 bmse000484 2 10 1 25.691 1 1 1 C6 bmse000484 2 10 1 25.691 1 1 1 C7 bmse000484 2 10 1 25.691 1 1 1 C8 bmse000484 2 10 1 25.691 1 1 1 C1 bmse000484 2 10 1 25.691 1 1 1 C2 bmse000484 2 10 1 25.691 1 1 1 C3 bmse000484 2 10 1 25.691 1 1 1 C4 bmse000484 2 11 1 17.665 1 1 1 C5 bmse000484 2 11 1 17.665 1 1 1 C6 bmse000484 2 11 1 17.665 1 1 1 C7 bmse000484 2 11 1 17.665 1 1 1 C8 bmse000484 2 11 1 17.665 1 1 1 C1 bmse000484 2 11 1 17.665 1 1 1 C2 bmse000484 2 11 1 17.665 1 1 1 C3 bmse000484 2 11 1 17.665 1 1 1 C4 bmse000484 2 12 1 16.037 1 1 1 C5 bmse000484 2 12 1 16.037 1 1 1 C6 bmse000484 2 12 1 16.037 1 1 1 C7 bmse000484 2 12 1 16.037 1 1 1 C8 bmse000484 2 12 1 16.037 1 1 1 C1 bmse000484 2 12 1 16.037 1 1 1 C2 bmse000484 2 12 1 16.037 1 1 1 C3 bmse000484 2 12 1 16.037 1 1 1 C4 bmse000484 2 13 1 15.991 1 1 1 C5 bmse000484 2 13 1 15.991 1 1 1 C6 bmse000484 2 13 1 15.991 1 1 1 C7 bmse000484 2 13 1 15.991 1 1 1 C8 bmse000484 2 13 1 15.991 1 1 1 C1 bmse000484 2 13 1 15.991 1 1 1 C2 bmse000484 2 13 1 15.991 1 1 1 C3 bmse000484 2 13 1 15.991 1 1 1 C4 bmse000484 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000484 2 2 bmse000484 2 3 bmse000484 2 4 bmse000484 2 5 bmse000484 2 6 bmse000484 2 7 bmse000484 2 8 bmse000484 2 9 bmse000484 2 10 bmse000484 2 11 bmse000484 2 12 bmse000484 2 13 bmse000484 2 14 bmse000484 2 15 bmse000484 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 59.552 Height bmse000484 2 2 47.043 Height bmse000484 2 3 37.305 Height bmse000484 2 4 91.194 Height bmse000484 2 5 112.678 Height bmse000484 2 6 108.099 Height bmse000484 2 7 100.364 Height bmse000484 2 8 101.964 Height bmse000484 2 9 102.096 Height bmse000484 2 10 86.809 Height bmse000484 2 11 99.177 Height bmse000484 2 12 83.371 Height bmse000484 2 13 52.515 Height bmse000484 2 14 55.334 Height bmse000484 2 15 59.664 Height bmse000484 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 135.095 bmse000484 2 2 1 134.888 bmse000484 2 3 1 131.238 bmse000484 2 4 1 124.412 bmse000484 2 5 1 124.308 bmse000484 2 6 1 124.279 bmse000484 2 7 1 39.768 bmse000484 2 8 1 39.743 bmse000484 2 9 1 28.291 bmse000484 2 10 1 26.784 bmse000484 2 11 1 26.671 bmse000484 2 12 1 25.706 bmse000484 2 13 1 17.689 bmse000484 2 14 1 16.044 bmse000484 2 15 1 16.010 bmse000484 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 bmse000484 _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' 28943.5600578871 bmse000484 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000484 3 4 $software_4 bmse000484 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000484 3 2 bmse000484 3 3 bmse000484 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 1 124.404 bmse000484 3 2 1 124.305 bmse000484 3 3 1 124.270 bmse000484 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 124.404 1 1 1 C17 bmse000484 3 1 1 124.404 1 1 1 C18 bmse000484 3 1 1 124.404 1 1 1 C23 bmse000484 3 1 1 124.404 1 1 1 C24 bmse000484 3 1 1 124.404 1 1 1 C15 bmse000484 3 1 1 124.404 1 1 1 C16 bmse000484 3 2 1 124.305 1 1 1 C17 bmse000484 3 2 1 124.305 1 1 1 C18 bmse000484 3 2 1 124.305 1 1 1 C23 bmse000484 3 2 1 124.305 1 1 1 C24 bmse000484 3 2 1 124.305 1 1 1 C15 bmse000484 3 2 1 124.305 1 1 1 C16 bmse000484 3 3 1 124.270 1 1 1 C17 bmse000484 3 3 1 124.270 1 1 1 C18 bmse000484 3 3 1 124.270 1 1 1 C23 bmse000484 3 3 1 124.270 1 1 1 C24 bmse000484 3 3 1 124.270 1 1 1 C15 bmse000484 3 3 1 124.270 1 1 1 C16 bmse000484 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 bmse000484 _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' 28943.5600578871 bmse000484 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000484 4 4 $software_4 bmse000484 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000484 4 2 bmse000484 4 3 bmse000484 4 4 bmse000484 4 5 bmse000484 4 6 bmse000484 4 7 bmse000484 4 8 bmse000484 4 9 bmse000484 4 10 bmse000484 4 11 bmse000484 4 12 bmse000484 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 1 124.404 positive bmse000484 4 2 1 124.305 positive bmse000484 4 3 1 124.270 positive bmse000484 4 4 1 39.754 negative bmse000484 4 5 1 39.732 negative bmse000484 4 6 1 28.270 negative bmse000484 4 7 1 26.766 negative bmse000484 4 8 1 26.654 negative bmse000484 4 9 1 25.691 positive bmse000484 4 10 1 17.672 positive bmse000484 4 11 1 16.028 positive bmse000484 4 12 1 15.986 positive bmse000484 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 124.404 1 1 1 C17 bmse000484 4 1 1 124.404 1 1 1 C18 bmse000484 4 1 1 124.404 1 1 1 C23 bmse000484 4 1 1 124.404 1 1 1 C24 bmse000484 4 1 1 124.404 1 1 1 C15 bmse000484 4 1 1 124.404 1 1 1 C16 bmse000484 4 2 1 124.305 1 1 1 C17 bmse000484 4 2 1 124.305 1 1 1 C18 bmse000484 4 2 1 124.305 1 1 1 C23 bmse000484 4 2 1 124.305 1 1 1 C24 bmse000484 4 2 1 124.305 1 1 1 C15 bmse000484 4 2 1 124.305 1 1 1 C16 bmse000484 4 3 1 124.270 1 1 1 C17 bmse000484 4 3 1 124.270 1 1 1 C18 bmse000484 4 3 1 124.270 1 1 1 C23 bmse000484 4 3 1 124.270 1 1 1 C24 bmse000484 4 3 1 124.270 1 1 1 C15 bmse000484 4 3 1 124.270 1 1 1 C16 bmse000484 4 4 1 39.754 1 1 1 C21 bmse000484 4 4 1 39.754 1 1 1 C22 bmse000484 4 4 1 39.754 1 1 1 C19 bmse000484 4 4 1 39.754 1 1 1 C20 bmse000484 4 5 1 39.732 1 1 1 C21 bmse000484 4 5 1 39.732 1 1 1 C22 bmse000484 4 5 1 39.732 1 1 1 C19 bmse000484 4 5 1 39.732 1 1 1 C20 bmse000484 4 6 1 28.270 1 1 1 C9 bmse000484 4 6 1 28.270 1 1 1 C10 bmse000484 4 6 1 28.270 1 1 1 C13 bmse000484 4 6 1 28.270 1 1 1 C14 bmse000484 4 6 1 28.270 1 1 1 C11 bmse000484 4 6 1 28.270 1 1 1 C12 bmse000484 4 7 1 26.766 1 1 1 C9 bmse000484 4 7 1 26.766 1 1 1 C10 bmse000484 4 7 1 26.766 1 1 1 C13 bmse000484 4 7 1 26.766 1 1 1 C14 bmse000484 4 7 1 26.766 1 1 1 C11 bmse000484 4 7 1 26.766 1 1 1 C12 bmse000484 4 8 1 26.654 1 1 1 C9 bmse000484 4 8 1 26.654 1 1 1 C10 bmse000484 4 8 1 26.654 1 1 1 C13 bmse000484 4 8 1 26.654 1 1 1 C14 bmse000484 4 8 1 26.654 1 1 1 C11 bmse000484 4 8 1 26.654 1 1 1 C12 bmse000484 4 9 1 25.691 1 1 1 C5 bmse000484 4 9 1 25.691 1 1 1 C6 bmse000484 4 9 1 25.691 1 1 1 C7 bmse000484 4 9 1 25.691 1 1 1 C8 bmse000484 4 9 1 25.691 1 1 1 C1 bmse000484 4 9 1 25.691 1 1 1 C2 bmse000484 4 9 1 25.691 1 1 1 C3 bmse000484 4 9 1 25.691 1 1 1 C4 bmse000484 4 10 1 17.672 1 1 1 C5 bmse000484 4 10 1 17.672 1 1 1 C6 bmse000484 4 10 1 17.672 1 1 1 C7 bmse000484 4 10 1 17.672 1 1 1 C8 bmse000484 4 10 1 17.672 1 1 1 C1 bmse000484 4 10 1 17.672 1 1 1 C2 bmse000484 4 10 1 17.672 1 1 1 C3 bmse000484 4 10 1 17.672 1 1 1 C4 bmse000484 4 11 1 16.028 1 1 1 C5 bmse000484 4 11 1 16.028 1 1 1 C6 bmse000484 4 11 1 16.028 1 1 1 C7 bmse000484 4 11 1 16.028 1 1 1 C8 bmse000484 4 11 1 16.028 1 1 1 C1 bmse000484 4 11 1 16.028 1 1 1 C2 bmse000484 4 11 1 16.028 1 1 1 C3 bmse000484 4 11 1 16.028 1 1 1 C4 bmse000484 4 12 1 15.986 1 1 1 C5 bmse000484 4 12 1 15.986 1 1 1 C6 bmse000484 4 12 1 15.986 1 1 1 C7 bmse000484 4 12 1 15.986 1 1 1 C8 bmse000484 4 12 1 15.986 1 1 1 C1 bmse000484 4 12 1 15.986 1 1 1 C2 bmse000484 4 12 1 15.986 1 1 1 C3 bmse000484 4 12 1 15.986 1 1 1 C4 bmse000484 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 bmse000484 _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' 6009.61538461538 bmse000484 5 2 C 13 'Full C' 22434.0998317442 bmse000484 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 bmse000484 5 3 $software_3 bmse000484 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000484 5 2 bmse000484 5 3 bmse000484 5 4 bmse000484 5 5 bmse000484 5 6 bmse000484 5 7 bmse000484 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.125 bmse000484 5 1 2 123.806 bmse000484 5 2 1 1.980 bmse000484 5 2 2 39.387 bmse000484 5 3 1 2.016 bmse000484 5 3 2 27.928 bmse000484 5 4 1 2.071 bmse000484 5 4 2 27.236 bmse000484 5 5 1 1.678 bmse000484 5 5 2 25.492 bmse000484 5 6 1 1.600 bmse000484 5 6 2 17.119 bmse000484 5 7 1 1.600 bmse000484 5 7 2 15.730 bmse000484 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.125 1 1 1 H69 bmse000484 5 1 1 5.125 1 1 1 H70 bmse000484 5 1 1 5.125 1 1 1 H79 bmse000484 5 1 1 5.125 1 1 1 H80 bmse000484 5 1 1 5.125 1 1 1 H67 bmse000484 5 1 1 5.125 1 1 1 H68 bmse000484 5 1 2 123.806 1 1 1 C17 bmse000484 5 1 2 123.806 1 1 1 C18 bmse000484 5 1 2 123.806 1 1 1 C23 bmse000484 5 1 2 123.806 1 1 1 C24 bmse000484 5 1 2 123.806 1 1 1 C15 bmse000484 5 1 2 123.806 1 1 1 C16 bmse000484 5 2 1 1.980 1 1 1 H75 bmse000484 5 2 1 1.980 1 1 1 H76 bmse000484 5 2 1 1.980 1 1 1 H77 bmse000484 5 2 1 1.980 1 1 1 H78 bmse000484 5 2 1 1.980 1 1 1 H55 bmse000484 5 2 1 1.980 1 1 1 H56 bmse000484 5 2 1 1.980 1 1 1 H57 bmse000484 5 2 1 1.980 1 1 1 H58 bmse000484 5 2 1 1.980 1 1 1 H63 bmse000484 5 2 1 1.980 1 1 1 H64 bmse000484 5 2 1 1.980 1 1 1 H65 bmse000484 5 2 1 1.980 1 1 1 H66 bmse000484 5 2 1 1.980 1 1 1 H71 bmse000484 5 2 1 1.980 1 1 1 H72 bmse000484 5 2 1 1.980 1 1 1 H73 bmse000484 5 2 1 1.980 1 1 1 H74 bmse000484 5 2 1 1.980 1 1 1 H59 bmse000484 5 2 1 1.980 1 1 1 H60 bmse000484 5 2 1 1.980 1 1 1 H61 bmse000484 5 2 1 1.980 1 1 1 H62 bmse000484 5 2 2 39.387 1 1 1 C21 bmse000484 5 2 2 39.387 1 1 1 C22 bmse000484 5 2 2 39.387 1 1 1 C19 bmse000484 5 2 2 39.387 1 1 1 C20 bmse000484 5 3 1 2.016 1 1 1 H75 bmse000484 5 3 1 2.016 1 1 1 H76 bmse000484 5 3 1 2.016 1 1 1 H77 bmse000484 5 3 1 2.016 1 1 1 H78 bmse000484 5 3 1 2.016 1 1 1 H55 bmse000484 5 3 1 2.016 1 1 1 H56 bmse000484 5 3 1 2.016 1 1 1 H57 bmse000484 5 3 1 2.016 1 1 1 H58 bmse000484 5 3 1 2.016 1 1 1 H63 bmse000484 5 3 1 2.016 1 1 1 H64 bmse000484 5 3 1 2.016 1 1 1 H65 bmse000484 5 3 1 2.016 1 1 1 H66 bmse000484 5 3 1 2.016 1 1 1 H71 bmse000484 5 3 1 2.016 1 1 1 H72 bmse000484 5 3 1 2.016 1 1 1 H73 bmse000484 5 3 1 2.016 1 1 1 H74 bmse000484 5 3 1 2.016 1 1 1 H59 bmse000484 5 3 1 2.016 1 1 1 H60 bmse000484 5 3 1 2.016 1 1 1 H61 bmse000484 5 3 1 2.016 1 1 1 H62 bmse000484 5 3 2 27.928 1 1 1 C9 bmse000484 5 3 2 27.928 1 1 1 C10 bmse000484 5 3 2 27.928 1 1 1 C13 bmse000484 5 3 2 27.928 1 1 1 C14 bmse000484 5 3 2 27.928 1 1 1 C11 bmse000484 5 3 2 27.928 1 1 1 C12 bmse000484 5 4 1 2.071 1 1 1 H75 bmse000484 5 4 1 2.071 1 1 1 H76 bmse000484 5 4 1 2.071 1 1 1 H77 bmse000484 5 4 1 2.071 1 1 1 H78 bmse000484 5 4 1 2.071 1 1 1 H55 bmse000484 5 4 1 2.071 1 1 1 H56 bmse000484 5 4 1 2.071 1 1 1 H57 bmse000484 5 4 1 2.071 1 1 1 H58 bmse000484 5 4 1 2.071 1 1 1 H63 bmse000484 5 4 1 2.071 1 1 1 H64 bmse000484 5 4 1 2.071 1 1 1 H65 bmse000484 5 4 1 2.071 1 1 1 H66 bmse000484 5 4 1 2.071 1 1 1 H71 bmse000484 5 4 1 2.071 1 1 1 H72 bmse000484 5 4 1 2.071 1 1 1 H73 bmse000484 5 4 1 2.071 1 1 1 H74 bmse000484 5 4 1 2.071 1 1 1 H59 bmse000484 5 4 1 2.071 1 1 1 H60 bmse000484 5 4 1 2.071 1 1 1 H61 bmse000484 5 4 1 2.071 1 1 1 H62 bmse000484 5 4 2 27.236 1 1 1 C9 bmse000484 5 4 2 27.236 1 1 1 C10 bmse000484 5 4 2 27.236 1 1 1 C13 bmse000484 5 4 2 27.236 1 1 1 C14 bmse000484 5 4 2 27.236 1 1 1 C11 bmse000484 5 4 2 27.236 1 1 1 C12 bmse000484 5 5 1 1.678 1 1 1 H44 bmse000484 5 5 1 1.678 1 1 1 H43 bmse000484 5 5 1 1.678 1 1 1 H45 bmse000484 5 5 1 1.678 1 1 1 H47 bmse000484 5 5 1 1.678 1 1 1 H48 bmse000484 5 5 1 1.678 1 1 1 H46 bmse000484 5 5 1 1.678 1 1 1 H49 bmse000484 5 5 1 1.678 1 1 1 H51 bmse000484 5 5 1 1.678 1 1 1 H50 bmse000484 5 5 1 1.678 1 1 1 H54 bmse000484 5 5 1 1.678 1 1 1 H52 bmse000484 5 5 1 1.678 1 1 1 H53 bmse000484 5 5 1 1.678 1 1 1 H33 bmse000484 5 5 1 1.678 1 1 1 H32 bmse000484 5 5 1 1.678 1 1 1 H31 bmse000484 5 5 1 1.678 1 1 1 H34 bmse000484 5 5 1 1.678 1 1 1 H35 bmse000484 5 5 1 1.678 1 1 1 H36 bmse000484 5 5 1 1.678 1 1 1 H38 bmse000484 5 5 1 1.678 1 1 1 H37 bmse000484 5 5 1 1.678 1 1 1 H39 bmse000484 5 5 1 1.678 1 1 1 H40 bmse000484 5 5 1 1.678 1 1 1 H41 bmse000484 5 5 1 1.678 1 1 1 H42 bmse000484 5 5 2 25.492 1 1 1 C5 bmse000484 5 5 2 25.492 1 1 1 C6 bmse000484 5 5 2 25.492 1 1 1 C7 bmse000484 5 5 2 25.492 1 1 1 C8 bmse000484 5 5 2 25.492 1 1 1 C1 bmse000484 5 5 2 25.492 1 1 1 C2 bmse000484 5 5 2 25.492 1 1 1 C3 bmse000484 5 5 2 25.492 1 1 1 C4 bmse000484 5 6 1 1.600 1 1 1 H44 bmse000484 5 6 1 1.600 1 1 1 H43 bmse000484 5 6 1 1.600 1 1 1 H45 bmse000484 5 6 1 1.600 1 1 1 H47 bmse000484 5 6 1 1.600 1 1 1 H48 bmse000484 5 6 1 1.600 1 1 1 H46 bmse000484 5 6 1 1.600 1 1 1 H49 bmse000484 5 6 1 1.600 1 1 1 H51 bmse000484 5 6 1 1.600 1 1 1 H50 bmse000484 5 6 1 1.600 1 1 1 H54 bmse000484 5 6 1 1.600 1 1 1 H52 bmse000484 5 6 1 1.600 1 1 1 H53 bmse000484 5 6 1 1.600 1 1 1 H33 bmse000484 5 6 1 1.600 1 1 1 H32 bmse000484 5 6 1 1.600 1 1 1 H31 bmse000484 5 6 1 1.600 1 1 1 H34 bmse000484 5 6 1 1.600 1 1 1 H35 bmse000484 5 6 1 1.600 1 1 1 H36 bmse000484 5 6 1 1.600 1 1 1 H38 bmse000484 5 6 1 1.600 1 1 1 H37 bmse000484 5 6 1 1.600 1 1 1 H39 bmse000484 5 6 1 1.600 1 1 1 H40 bmse000484 5 6 1 1.600 1 1 1 H41 bmse000484 5 6 1 1.600 1 1 1 H42 bmse000484 5 6 2 17.119 1 1 1 C5 bmse000484 5 6 2 17.119 1 1 1 C6 bmse000484 5 6 2 17.119 1 1 1 C7 bmse000484 5 6 2 17.119 1 1 1 C8 bmse000484 5 6 2 17.119 1 1 1 C1 bmse000484 5 6 2 17.119 1 1 1 C2 bmse000484 5 6 2 17.119 1 1 1 C3 bmse000484 5 6 2 17.119 1 1 1 C4 bmse000484 5 7 1 1.600 1 1 1 H44 bmse000484 5 7 1 1.600 1 1 1 H43 bmse000484 5 7 1 1.600 1 1 1 H45 bmse000484 5 7 1 1.600 1 1 1 H47 bmse000484 5 7 1 1.600 1 1 1 H48 bmse000484 5 7 1 1.600 1 1 1 H46 bmse000484 5 7 1 1.600 1 1 1 H49 bmse000484 5 7 1 1.600 1 1 1 H51 bmse000484 5 7 1 1.600 1 1 1 H50 bmse000484 5 7 1 1.600 1 1 1 H54 bmse000484 5 7 1 1.600 1 1 1 H52 bmse000484 5 7 1 1.600 1 1 1 H53 bmse000484 5 7 1 1.600 1 1 1 H33 bmse000484 5 7 1 1.600 1 1 1 H32 bmse000484 5 7 1 1.600 1 1 1 H31 bmse000484 5 7 1 1.600 1 1 1 H34 bmse000484 5 7 1 1.600 1 1 1 H35 bmse000484 5 7 1 1.600 1 1 1 H36 bmse000484 5 7 1 1.600 1 1 1 H38 bmse000484 5 7 1 1.600 1 1 1 H37 bmse000484 5 7 1 1.600 1 1 1 H39 bmse000484 5 7 1 1.600 1 1 1 H40 bmse000484 5 7 1 1.600 1 1 1 H41 bmse000484 5 7 1 1.600 1 1 1 H42 bmse000484 5 7 2 15.730 1 1 1 C5 bmse000484 5 7 2 15.730 1 1 1 C6 bmse000484 5 7 2 15.730 1 1 1 C7 bmse000484 5 7 2 15.730 1 1 1 C8 bmse000484 5 7 2 15.730 1 1 1 C1 bmse000484 5 7 2 15.730 1 1 1 C2 bmse000484 5 7 2 15.730 1 1 1 C3 bmse000484 5 7 2 15.730 1 1 1 C4 bmse000484 5 stop_ save_