data_bmse000501 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000501 _Entry.Title Retinyl _Entry.Version_type update _Entry.Submission_date 2008-05-07 _Entry.Accession_date 2008-05-07 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-05-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000501 _Entry.BMRB_internal_directory_name retinyl_palmitate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000501 2 Mark Anderson E. bmse000501 3 John Markley L. bmse000501 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 bmse000501 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000501 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 36 bmse000501 '1H chemical shifts' 60 bmse000501 '1H chemical shifts' 60 bmse000501 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 . . 2008-05-07 2008-05-07 original BMRB 'Original spectra from MMC' bmse000501 2 . . 2008-07-09 2008-05-07 update BMRB 'fixed misplaced 2D coordinates' bmse000501 3 . . 2008-08-19 2008-05-07 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000501 4 . . 2008-10-21 2008-05-07 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000501 5 . . 2008-10-21 2008-05-07 update BMRB 'Added assembly and entity information' bmse000501 6 . . 2008-10-28 2008-05-07 update BMRB 'added image and structure file paths' bmse000501 7 . . 2008-11-03 2008-05-07 update BMRB 'Altered tag names due to dictionary update' bmse000501 8 . . 2009-06-05 2008-05-07 update Author 'Updated data with new 13C reference' bmse000501 9 . . 2009-06-18 2008-05-07 update Author 'removed previous assignments,' bmse000501 10 . . 2009-06-18 2008-05-07 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000501 11 . . 2009-07-20 2008-05-07 update BMRB 'Updated the InChI string to match PubChem' bmse000501 12 . . 2010-03-08 2008-05-07 update Author 'updated peak lists and data because of new referencing' bmse000501 13 . . 2010-11-11 2008-05-07 update BMRB 'Reset sweep widths to those found in parameter files' bmse000501 14 . . 2011-03-04 2008-05-07 update BMRB 'Fixed peak list ID issue' bmse000501 15 . . 2011-04-04 2008-05-07 update BMRB 'Added Provenance tag to chem_comp' bmse000501 16 . . 2011-04-08 2008-05-07 update BMRB 'Removed empty _Peak_general_char loops and null rows' bmse000501 17 . . 2011-04-11 2008-05-07 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000501 18 . . 2011-09-09 2008-05-07 update BMRB 'Brought up to date with latest Dictionary' bmse000501 19 . . 2011-09-21 2008-05-07 update BMRB 'Standardized Experiment_file data paths' bmse000501 20 . . 2011-09-21 2008-05-07 update BMRB 'Added base dir to data file path' bmse000501 21 . . 2011-12-14 2008-05-07 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000501 22 . . 2012-09-13 2008-05-07 update BMRB 'Added PubChem SID 85165283 to database loop' bmse000501 23 . . 2012-10-17 2008-05-07 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000501 24 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000501 25 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000501 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000501 _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. bmse000501 1 2 T. Barrett T. ? bmse000501 1 3 D. Benson D. A. bmse000501 1 4 S. Bryant S. H. bmse000501 1 5 K. Canese K. ? bmse000501 1 6 V. Chetvenin V. ? bmse000501 1 7 D. Church D. M. bmse000501 1 8 M. DiCuccio M. ? bmse000501 1 9 R. Edgar R. ? bmse000501 1 10 S. Federhen S. ? bmse000501 1 11 L. Geer L. Y. bmse000501 1 12 W. Helmberg W. ? bmse000501 1 13 Y. Kapustin Y. ? bmse000501 1 14 D. Kenton D. L. bmse000501 1 15 O. Khovayko O. ? bmse000501 1 16 D. Lipman D. J. bmse000501 1 17 T. Madden T. L. bmse000501 1 18 D. Maglott D. R. bmse000501 1 19 J. Ostell J. ? bmse000501 1 20 K. Pruitt K. D. bmse000501 1 21 G. Schuler G. D. bmse000501 1 22 L. Schriml L. M. bmse000501 1 23 E. Sequeira E. ? bmse000501 1 24 S. Sherry S. T. bmse000501 1 25 K. Sirotkin K. ? bmse000501 1 26 A. Souvorov A. ? bmse000501 1 27 G. Starchenko G. ? bmse000501 1 28 T. Suzek T. O. bmse000501 1 29 R. Tatusov R. ? bmse000501 1 30 T. Tatusova T. A. bmse000501 1 31 L. Bagner L. ? bmse000501 1 32 E. Yaschenko E. ? bmse000501 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000501 _Assembly.ID 1 _Assembly.Name 'Retinyl palmitate' _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 Retinyl-palmitate 1 $Retinyl-palmitate yes native no no bmse000501 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Retinyl-palmitate _Entity.Sf_category entity _Entity.Sf_framecode Retinyl-palmitate _Entity.Entry_ID bmse000501 _Entity.ID 1 _Entity.Name Retinyl-palmitate _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 bmse000501 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 bmse000501 _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 $Retinyl-palmitate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000501 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 bmse000501 _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 $Retinyl-palmitate 'chemical synthesis' bmse000501 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 bmse000501 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Retinyl palmitate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000501 _Chem_comp.InChI_code InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+ _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C36 H60 O2' _Chem_comp.Formula_weight 524.8604 _Chem_comp.Formula_mono_iso_wt_nat 524.4593311702 _Chem_comp.Formula_mono_iso_wt_13C 560.580105331 _Chem_comp.Formula_mono_iso_wt_15N 524.4593311702 _Chem_comp.Formula_mono_iso_wt_13C_15N 560.580105331 _Chem_comp.Image_file_name bmse000501.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000501.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 Myvax synonym bmse000501 1 'all-trans-Vitamin A palmitate' synonym bmse000501 1 'Axerophthol palmitate' synonym bmse000501 1 Aquapalm synonym bmse000501 1 'Testavol S' synonym bmse000501 1 'Aquasol A' synonym bmse000501 1 'Vitamin- A palmitate' synonym bmse000501 1 'Retinol palmitate (6CI,7CI)' synonym bmse000501 1 'All-trans-retinyl palmitate' synonym bmse000501 1 'Retinyl palmitate' synonym bmse000501 1 ; (2E,4E,6E,8E)-Hexadecanoic acid 3,7-dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2, 4,6,8,tetraenyl ester ; synonym bmse000501 1 'Vitamin A palmitate' synonym bmse000501 1 Arovit synonym bmse000501 1 'Retinol, hexadecanoate' synonym bmse000501 1 ; (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate ; synonym bmse000501 1 'Optovit A' synonym bmse000501 1 'Palmitic acid, ester with retinol' synonym bmse000501 1 Myvak synonym bmse000501 1 'Retinol, palmitate, all-trans- (8CI)' synonym bmse000501 1 (2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-en-1-yl)-2,4,6,8-nonateetraen-1-yl-palmitate synonym bmse000501 1 'all-trans-Retinol palmitate' synonym bmse000501 1 'Vitazyme A' synonym bmse000501 1 'trans-Retinyl palmitate' synonym bmse000501 1 'Aquasol A (TN)' synonym bmse000501 1 'Dispatabs Tabs' synonym bmse000501 1 'Arovit (Roche)' synonym bmse000501 1 'Retinol palmitate' synonym bmse000501 1 'trans-Retinol palmitate' synonym bmse000501 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/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+ ; INCHI na na bmse000501 1 InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+ INCHI ALATIS 3.003 bmse000501 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 '[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] hexadecanoate' PUBCHEM_IUPAC_NAME bmse000501 1 ; palmitic acid [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] ester ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000501 1 '[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] hexadecanoate' PUBCHEM_IUPAC_OPENEYE_NAME bmse000501 1 ; hexadecanoic acid [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] ester ; PUBCHEM_IUPAC_CAS_NAME bmse000501 1 '[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] hexadecanoate' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000501 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C bmse000501 1 isomeric CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(CCCC1(C)C)C bmse000501 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 O38 O 8.1962 -1.2500 1 bmse000501 1 O37 O 7.3301 0.2500 2 bmse000501 1 C36 C 3.0000 -9.2500 3 bmse000501 1 C29 C 3.0000 -10.2500 4 bmse000501 1 C21 C 3.8660 -10.7500 5 bmse000501 1 C34 C 3.8660 -8.7500 6 bmse000501 1 C24 C 4.7321 -10.2500 7 bmse000501 1 C33 C 4.7321 -9.2500 8 bmse000501 1 C5 C 2.0000 -9.2500 9 bmse000501 1 C6 C 2.5000 -8.3840 10 bmse000501 1 C27 C 3.8660 -7.7500 11 bmse000501 1 C4 C 5.5981 -8.7500 12 bmse000501 1 C26 C 4.7321 -7.2500 13 bmse000501 1 C13 C 11.6603 5.7500 14 bmse000501 1 C14 C 11.6603 4.7500 15 bmse000501 1 C12 C 12.5263 6.2500 16 bmse000501 1 C15 C 10.7942 4.2500 17 bmse000501 1 C11 C 12.5263 7.2500 18 bmse000501 1 C16 C 10.7942 3.2500 19 bmse000501 1 C10 C 13.3923 7.7500 20 bmse000501 1 C17 C 9.9282 2.7500 21 bmse000501 1 C31 C 4.7321 -6.2500 22 bmse000501 1 C9 C 13.3923 8.7500 23 bmse000501 1 C18 C 9.9282 1.7500 24 bmse000501 1 C8 C 14.2583 9.2500 25 bmse000501 1 C19 C 9.0622 1.2500 26 bmse000501 1 C2 C 3.8660 -5.7500 27 bmse000501 1 C7 C 14.2583 10.2500 28 bmse000501 1 C22 C 5.5981 -5.7500 29 bmse000501 1 C25 C 9.0622 0.2500 30 bmse000501 1 C1 C 15.1244 10.7500 31 bmse000501 1 C20 C 5.5981 -4.7500 32 bmse000501 1 C35 C 8.1962 -0.2500 33 bmse000501 1 C23 C 6.4641 -4.2500 34 bmse000501 1 C32 C 6.4641 -3.2500 35 bmse000501 1 C30 C 7.3301 -1.7500 36 bmse000501 1 C28 C 7.3301 -2.7500 37 bmse000501 1 C3 C 5.5981 -2.7500 38 bmse000501 1 H95 H 2.3894 -10.1423 39 bmse000501 1 H96 H 2.7880 -10.8326 40 bmse000501 1 H84 H 3.4675 -11.2249 41 bmse000501 1 H85 H 4.2646 -11.2249 42 bmse000501 1 H88 H 4.9441 -10.8326 43 bmse000501 1 H89 H 5.3426 -10.1423 44 bmse000501 1 H51 H 2.0000 -8.6300 45 bmse000501 1 H53 H 1.3800 -9.2500 46 bmse000501 1 H52 H 2.0000 -9.8700 47 bmse000501 1 H56 H 3.0369 -8.0740 48 bmse000501 1 H54 H 2.1900 -7.8470 49 bmse000501 1 H55 H 1.9631 -8.6940 50 bmse000501 1 H93 H 3.3291 -7.4400 51 bmse000501 1 H49 H 5.9081 -9.2869 52 bmse000501 1 H48 H 6.1350 -8.4400 53 bmse000501 1 H50 H 5.2881 -8.2131 54 bmse000501 1 H92 H 5.2690 -7.5600 55 bmse000501 1 H69 H 11.4482 6.3326 56 bmse000501 1 H70 H 11.0497 5.6423 57 bmse000501 1 H71 H 11.8723 4.1674 58 bmse000501 1 H72 H 12.2708 4.8577 59 bmse000501 1 H67 H 12.7383 5.6674 60 bmse000501 1 H68 H 13.1369 6.3577 61 bmse000501 1 H73 H 10.5822 4.8326 62 bmse000501 1 H74 H 10.1836 4.1423 63 bmse000501 1 H65 H 12.3142 7.8326 64 bmse000501 1 H66 H 11.9157 7.1423 65 bmse000501 1 H75 H 11.0063 2.6674 66 bmse000501 1 H76 H 11.4048 3.3577 67 bmse000501 1 H63 H 13.6044 7.1674 68 bmse000501 1 H64 H 14.0029 7.8577 69 bmse000501 1 H77 H 9.7162 3.3326 70 bmse000501 1 H78 H 9.3176 2.6423 71 bmse000501 1 H61 H 13.1803 9.3326 72 bmse000501 1 H62 H 12.7817 8.6423 73 bmse000501 1 H79 H 10.1403 1.1674 74 bmse000501 1 H80 H 10.5388 1.8577 75 bmse000501 1 H59 H 14.4704 8.6674 76 bmse000501 1 H60 H 14.8689 9.3577 77 bmse000501 1 H81 H 8.8501 1.8326 78 bmse000501 1 H82 H 8.4516 1.1423 79 bmse000501 1 H43 H 4.1760 -5.2131 80 bmse000501 1 H42 H 3.3291 -5.4400 81 bmse000501 1 H44 H 3.5560 -6.2869 82 bmse000501 1 H57 H 14.0463 10.8326 83 bmse000501 1 H58 H 13.6477 10.1423 84 bmse000501 1 H86 H 6.1350 -6.0600 85 bmse000501 1 H90 H 9.2742 -0.3326 86 bmse000501 1 H91 H 9.6728 0.3577 87 bmse000501 1 H39 H 15.4344 10.2131 88 bmse000501 1 H41 H 15.6613 11.0600 89 bmse000501 1 H40 H 14.8144 11.2869 90 bmse000501 1 H83 H 5.0611 -4.4400 91 bmse000501 1 H87 H 7.0010 -4.5600 92 bmse000501 1 H97 H 7.1181 -1.1674 93 bmse000501 1 H98 H 6.7196 -1.8577 94 bmse000501 1 H94 H 7.8671 -3.0600 95 bmse000501 1 H46 H 5.9081 -2.2131 96 bmse000501 1 H47 H 5.0611 -2.4400 97 bmse000501 1 H45 H 5.2881 -3.2869 98 bmse000501 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O38 O1 BMRB bmse000501 1 O37 O2 BMRB bmse000501 1 C36 C3 BMRB bmse000501 1 C29 C4 BMRB bmse000501 1 C21 C5 BMRB bmse000501 1 C34 C6 BMRB bmse000501 1 C24 C7 BMRB bmse000501 1 C33 C8 BMRB bmse000501 1 C5 C9 BMRB bmse000501 1 C6 C10 BMRB bmse000501 1 C27 C11 BMRB bmse000501 1 C4 C12 BMRB bmse000501 1 C26 C13 BMRB bmse000501 1 C13 C14 BMRB bmse000501 1 C14 C15 BMRB bmse000501 1 C12 C16 BMRB bmse000501 1 C15 C17 BMRB bmse000501 1 C11 C18 BMRB bmse000501 1 C16 C19 BMRB bmse000501 1 C10 C20 BMRB bmse000501 1 C17 C21 BMRB bmse000501 1 C31 C22 BMRB bmse000501 1 C9 C23 BMRB bmse000501 1 C18 C24 BMRB bmse000501 1 C8 C25 BMRB bmse000501 1 C19 C26 BMRB bmse000501 1 C2 C27 BMRB bmse000501 1 C7 C28 BMRB bmse000501 1 C22 C29 BMRB bmse000501 1 C25 C30 BMRB bmse000501 1 C1 C31 BMRB bmse000501 1 C20 C32 BMRB bmse000501 1 C35 C33 BMRB bmse000501 1 C23 C34 BMRB bmse000501 1 C32 C35 BMRB bmse000501 1 C30 C36 BMRB bmse000501 1 C28 C37 BMRB bmse000501 1 C3 C38 BMRB bmse000501 1 H95 H39 BMRB bmse000501 1 H96 H40 BMRB bmse000501 1 H84 H41 BMRB bmse000501 1 H85 H42 BMRB bmse000501 1 H88 H43 BMRB bmse000501 1 H89 H44 BMRB bmse000501 1 H51 H45 BMRB bmse000501 1 H53 H46 BMRB bmse000501 1 H52 H47 BMRB bmse000501 1 H56 H48 BMRB bmse000501 1 H54 H49 BMRB bmse000501 1 H55 H50 BMRB bmse000501 1 H93 H51 BMRB bmse000501 1 H49 H52 BMRB bmse000501 1 H48 H53 BMRB bmse000501 1 H50 H54 BMRB bmse000501 1 H92 H55 BMRB bmse000501 1 H69 H56 BMRB bmse000501 1 H70 H57 BMRB bmse000501 1 H71 H58 BMRB bmse000501 1 H72 H59 BMRB bmse000501 1 H67 H60 BMRB bmse000501 1 H68 H61 BMRB bmse000501 1 H73 H62 BMRB bmse000501 1 H74 H63 BMRB bmse000501 1 H65 H64 BMRB bmse000501 1 H66 H65 BMRB bmse000501 1 H75 H66 BMRB bmse000501 1 H76 H67 BMRB bmse000501 1 H63 H68 BMRB bmse000501 1 H64 H69 BMRB bmse000501 1 H77 H70 BMRB bmse000501 1 H78 H71 BMRB bmse000501 1 H61 H72 BMRB bmse000501 1 H62 H73 BMRB bmse000501 1 H79 H74 BMRB bmse000501 1 H80 H75 BMRB bmse000501 1 H59 H76 BMRB bmse000501 1 H60 H77 BMRB bmse000501 1 H81 H78 BMRB bmse000501 1 H82 H79 BMRB bmse000501 1 H43 H80 BMRB bmse000501 1 H42 H81 BMRB bmse000501 1 H44 H82 BMRB bmse000501 1 H57 H83 BMRB bmse000501 1 H58 H84 BMRB bmse000501 1 H86 H85 BMRB bmse000501 1 H90 H86 BMRB bmse000501 1 H91 H87 BMRB bmse000501 1 H39 H88 BMRB bmse000501 1 H41 H89 BMRB bmse000501 1 H40 H90 BMRB bmse000501 1 H83 H91 BMRB bmse000501 1 H87 H92 BMRB bmse000501 1 H97 H93 BMRB bmse000501 1 H98 H94 BMRB bmse000501 1 H94 H95 BMRB bmse000501 1 H46 H96 BMRB bmse000501 1 H47 H97 BMRB bmse000501 1 H45 H98 BMRB bmse000501 1 O38 O38 ALATIS bmse000501 1 O37 O37 ALATIS bmse000501 1 C36 C36 ALATIS bmse000501 1 C29 C29 ALATIS bmse000501 1 C21 C21 ALATIS bmse000501 1 C34 C34 ALATIS bmse000501 1 C24 C24 ALATIS bmse000501 1 C33 C33 ALATIS bmse000501 1 C5 C5 ALATIS bmse000501 1 C6 C6 ALATIS bmse000501 1 C27 C27 ALATIS bmse000501 1 C4 C4 ALATIS bmse000501 1 C26 C26 ALATIS bmse000501 1 C13 C13 ALATIS bmse000501 1 C14 C14 ALATIS bmse000501 1 C12 C12 ALATIS bmse000501 1 C15 C15 ALATIS bmse000501 1 C11 C11 ALATIS bmse000501 1 C16 C16 ALATIS bmse000501 1 C10 C10 ALATIS bmse000501 1 C17 C17 ALATIS bmse000501 1 C31 C31 ALATIS bmse000501 1 C9 C9 ALATIS bmse000501 1 C18 C18 ALATIS bmse000501 1 C8 C8 ALATIS bmse000501 1 C19 C19 ALATIS bmse000501 1 C2 C2 ALATIS bmse000501 1 C7 C7 ALATIS bmse000501 1 C22 C22 ALATIS bmse000501 1 C25 C25 ALATIS bmse000501 1 C1 C1 ALATIS bmse000501 1 C20 C20 ALATIS bmse000501 1 C35 C35 ALATIS bmse000501 1 C23 C23 ALATIS bmse000501 1 C32 C32 ALATIS bmse000501 1 C30 C30 ALATIS bmse000501 1 C28 C28 ALATIS bmse000501 1 C3 C3 ALATIS bmse000501 1 H95 H95 ALATIS bmse000501 1 H96 H96 ALATIS bmse000501 1 H84 H84 ALATIS bmse000501 1 H85 H85 ALATIS bmse000501 1 H88 H88 ALATIS bmse000501 1 H89 H89 ALATIS bmse000501 1 H51 H51 ALATIS bmse000501 1 H53 H53 ALATIS bmse000501 1 H52 H52 ALATIS bmse000501 1 H56 H56 ALATIS bmse000501 1 H54 H54 ALATIS bmse000501 1 H55 H55 ALATIS bmse000501 1 H93 H93 ALATIS bmse000501 1 H49 H49 ALATIS bmse000501 1 H48 H48 ALATIS bmse000501 1 H50 H50 ALATIS bmse000501 1 H92 H92 ALATIS bmse000501 1 H69 H69 ALATIS bmse000501 1 H70 H70 ALATIS bmse000501 1 H71 H71 ALATIS bmse000501 1 H72 H72 ALATIS bmse000501 1 H67 H67 ALATIS bmse000501 1 H68 H68 ALATIS bmse000501 1 H73 H73 ALATIS bmse000501 1 H74 H74 ALATIS bmse000501 1 H65 H65 ALATIS bmse000501 1 H66 H66 ALATIS bmse000501 1 H75 H75 ALATIS bmse000501 1 H76 H76 ALATIS bmse000501 1 H63 H63 ALATIS bmse000501 1 H64 H64 ALATIS bmse000501 1 H77 H77 ALATIS bmse000501 1 H78 H78 ALATIS bmse000501 1 H61 H61 ALATIS bmse000501 1 H62 H62 ALATIS bmse000501 1 H79 H79 ALATIS bmse000501 1 H80 H80 ALATIS bmse000501 1 H59 H59 ALATIS bmse000501 1 H60 H60 ALATIS bmse000501 1 H81 H81 ALATIS bmse000501 1 H82 H82 ALATIS bmse000501 1 H43 H43 ALATIS bmse000501 1 H42 H42 ALATIS bmse000501 1 H44 H44 ALATIS bmse000501 1 H57 H57 ALATIS bmse000501 1 H58 H58 ALATIS bmse000501 1 H86 H86 ALATIS bmse000501 1 H90 H90 ALATIS bmse000501 1 H91 H91 ALATIS bmse000501 1 H39 H39 ALATIS bmse000501 1 H41 H41 ALATIS bmse000501 1 H40 H40 ALATIS bmse000501 1 H83 H83 ALATIS bmse000501 1 H87 H87 ALATIS bmse000501 1 H97 H97 ALATIS bmse000501 1 H98 H98 ALATIS bmse000501 1 H94 H94 ALATIS bmse000501 1 H46 H46 ALATIS bmse000501 1 H47 H47 ALATIS bmse000501 1 H45 H45 ALATIS bmse000501 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 O38 C35 bmse000501 1 2 covalent SING O38 C30 bmse000501 1 3 covalent DOUB O37 C35 bmse000501 1 4 covalent SING C36 C29 bmse000501 1 5 covalent SING C36 C34 bmse000501 1 6 covalent SING C36 C5 bmse000501 1 7 covalent SING C36 C6 bmse000501 1 8 covalent SING C29 C21 bmse000501 1 9 covalent SING C29 H95 bmse000501 1 10 covalent SING C29 H96 bmse000501 1 11 covalent SING C21 C24 bmse000501 1 12 covalent SING C21 H84 bmse000501 1 13 covalent SING C21 H85 bmse000501 1 14 covalent DOUB C34 C33 bmse000501 1 15 covalent SING C34 C27 bmse000501 1 16 covalent SING C24 C33 bmse000501 1 17 covalent SING C24 H88 bmse000501 1 18 covalent SING C24 H89 bmse000501 1 19 covalent SING C33 C4 bmse000501 1 20 covalent SING C5 H51 bmse000501 1 21 covalent SING C5 H53 bmse000501 1 22 covalent SING C5 H52 bmse000501 1 23 covalent SING C6 H56 bmse000501 1 24 covalent SING C6 H54 bmse000501 1 25 covalent SING C6 H55 bmse000501 1 26 covalent DOUB C27 C26 bmse000501 1 27 covalent SING C27 H93 bmse000501 1 28 covalent SING C4 H49 bmse000501 1 29 covalent SING C4 H48 bmse000501 1 30 covalent SING C4 H50 bmse000501 1 31 covalent SING C26 C31 bmse000501 1 32 covalent SING C26 H92 bmse000501 1 33 covalent SING C13 C14 bmse000501 1 34 covalent SING C13 C12 bmse000501 1 35 covalent SING C13 H69 bmse000501 1 36 covalent SING C13 H70 bmse000501 1 37 covalent SING C14 C15 bmse000501 1 38 covalent SING C14 H71 bmse000501 1 39 covalent SING C14 H72 bmse000501 1 40 covalent SING C12 C11 bmse000501 1 41 covalent SING C12 H67 bmse000501 1 42 covalent SING C12 H68 bmse000501 1 43 covalent SING C15 C16 bmse000501 1 44 covalent SING C15 H73 bmse000501 1 45 covalent SING C15 H74 bmse000501 1 46 covalent SING C11 C10 bmse000501 1 47 covalent SING C11 H65 bmse000501 1 48 covalent SING C11 H66 bmse000501 1 49 covalent SING C16 C17 bmse000501 1 50 covalent SING C16 H75 bmse000501 1 51 covalent SING C16 H76 bmse000501 1 52 covalent SING C10 C9 bmse000501 1 53 covalent SING C10 H63 bmse000501 1 54 covalent SING C10 H64 bmse000501 1 55 covalent SING C17 C18 bmse000501 1 56 covalent SING C17 H77 bmse000501 1 57 covalent SING C17 H78 bmse000501 1 58 covalent SING C31 C2 bmse000501 1 59 covalent DOUB C31 C22 bmse000501 1 60 covalent SING C9 C8 bmse000501 1 61 covalent SING C9 H61 bmse000501 1 62 covalent SING C9 H62 bmse000501 1 63 covalent SING C18 C19 bmse000501 1 64 covalent SING C18 H79 bmse000501 1 65 covalent SING C18 H80 bmse000501 1 66 covalent SING C8 C7 bmse000501 1 67 covalent SING C8 H59 bmse000501 1 68 covalent SING C8 H60 bmse000501 1 69 covalent SING C19 C25 bmse000501 1 70 covalent SING C19 H81 bmse000501 1 71 covalent SING C19 H82 bmse000501 1 72 covalent SING C2 H43 bmse000501 1 73 covalent SING C2 H42 bmse000501 1 74 covalent SING C2 H44 bmse000501 1 75 covalent SING C7 C1 bmse000501 1 76 covalent SING C7 H57 bmse000501 1 77 covalent SING C7 H58 bmse000501 1 78 covalent SING C22 C20 bmse000501 1 79 covalent SING C22 H86 bmse000501 1 80 covalent SING C25 C35 bmse000501 1 81 covalent SING C25 H90 bmse000501 1 82 covalent SING C25 H91 bmse000501 1 83 covalent SING C1 H39 bmse000501 1 84 covalent SING C1 H41 bmse000501 1 85 covalent SING C1 H40 bmse000501 1 86 covalent DOUB C20 C23 bmse000501 1 87 covalent SING C20 H83 bmse000501 1 88 covalent SING C23 C32 bmse000501 1 89 covalent SING C23 H87 bmse000501 1 90 covalent DOUB C32 C28 bmse000501 1 91 covalent SING C32 C3 bmse000501 1 92 covalent SING C30 C28 bmse000501 1 93 covalent SING C30 H97 bmse000501 1 94 covalent SING C30 H98 bmse000501 1 95 covalent SING C28 H94 bmse000501 1 96 covalent SING C3 H46 bmse000501 1 97 covalent SING C3 H47 bmse000501 1 98 covalent SING C3 H45 bmse000501 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 85165283 sid 'Retinyl palmitate' 'matching entry' bmse000501 1 no PubChem 5280531 cid 'Retinyl palmitate' 'matching entry' bmse000501 1 no PubChem 841071 sid 'Retinyl palmitate' 'matching entry' bmse000501 1 no PubChem 7847232 sid 'Retinyl palmitate' 'matching entry' bmse000501 1 no PubChem 47959623 sid 'Retinyl palmitate' 'matching entry' bmse000501 1 no PubChem 5580 sid 'Retinyl palmitate' 'matching entry' bmse000501 1 no PubChem 24702076 sid 'Retinyl palmitate' 'matching entry' bmse000501 1 no PubChem 8144078 sid 'Retinyl palmitate' 'matching entry' bmse000501 1 no PubChem 48422816 sid 'Retinyl palmitate' 'matching entry' bmse000501 1 no PubChem 24899361 sid 'Retinyl palmitate' 'matching entry' bmse000501 1 no PubChem 39289628 sid 'Retinyl palmitate' 'matching entry' bmse000501 1 no PubChem 10536181 sid 'Retinyl palmitate' 'matching entry' bmse000501 1 no 'CAS Registry' 79-81-2 'registry number' 'Retinyl palmitate' 'matching entry' bmse000501 1 no Sigma-Aldrich R3375_SIGMA ? 'Retinyl palmitate' 'matching entry' bmse000501 1 no ChEBI CHEBI:17616 ? 'Retinyl palmitate' 'matching entry' bmse000501 1 no 'EPA DSSTox' 30675 ? 'Retinyl palmitate' 'matching entry' bmse000501 1 no LipidMAPS LMPR01090013 ? 'Retinyl palmitate' 'matching entry' bmse000501 1 no ChemSpider 4444162 ? 'Retinyl palmitate' 'matching entry' bmse000501 1 no BIND 133 ? 'Retinyl palmitate' 'matching entry' bmse000501 1 no KEGG D00164 'compound ID' 'Retinyl palmitate' 'matching entry' bmse000501 1 no 'NIST Chemistry WebBook' 1208603685 ? 'Retinyl palmitate' 'matching entry' bmse000501 1 yes MMCD cq_01587 ? 'Retinyl palmitate' 'matching entry' bmse000501 1 yes MDL MFCD00019414 ? 'Retinyl palmitate' 'matching entry' bmse000501 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 bmse000501 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000501 _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 'Retinyl palmitate' 'natural abundance' 1 $Retinyl-palmitate Solute Saturated 1 Sigma 'Retinyl palmitate' n/a bmse000501 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000501 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000501 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 bmse000501 _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 bmse000501 1 temperature 298 K bmse000501 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000501 _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' bmse000501 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000501 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000501 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000501 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000501 2 Processing bmse000501 2 'Data analysis' bmse000501 2 'Peak picking' bmse000501 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000501 _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' bmse000501 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000501 3 'Peak picking' bmse000501 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000501 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000501 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000501 4 'Peak picking' bmse000501 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 bmse000501 _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 bmse000501 _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 bmse000501 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000501 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000501 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000501 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000501 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000501 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000501 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000501 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' bmse000501 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000501 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000501 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000501 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000501 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000501 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000501 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000501 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000501 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000501 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000501 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000501 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000501 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000501 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000501 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000501 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 bmse000501 _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 bmse000501 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000501 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 bmse000501 _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 bmse000501 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000501 1 3 '1D 13C' 1 $sample_1 bmse000501 1 4 '1D DEPT90' 1 $sample_1 bmse000501 1 5 '1D DEPT135' 1 $sample_1 bmse000501 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000501 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000501 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000501 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 bmse000501 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 C36 C 13 34.245 1 C3 bmse000501 1 2 1 1 1 C29 C 13 36.941 4 C4 bmse000501 1 3 1 1 1 C21 C 13 30.395 4 C5 bmse000501 1 4 1 1 1 C34 C 13 133.878 4 C6 bmse000501 1 5 1 1 1 C24 C 13 29.261 4 C7 bmse000501 1 6 1 1 1 C33 C 13 126.680 4 C8 bmse000501 1 7 1 1 1 C5 C 13 26.281 4 C9 bmse000501 1 8 1 1 1 C6 C 13 19.069 4 C10 bmse000501 1 9 1 1 1 C27 C 13 135.044 4 C11 bmse000501 1 10 1 1 1 C4 C 13 11.463 4 C12 bmse000501 1 11 1 1 1 C26 C 13 133.184 4 C13 bmse000501 1 12 1 1 1 C13 C 13 26.699 4 C14 bmse000501 1 13 1 1 1 C14 C 13 20.033 4 C15 bmse000501 1 14 1 1 1 C12 C 13 16.593 4 C16 bmse000501 1 15 1 1 1 C15 C 13 36.941 4 C17 bmse000501 1 16 1 1 1 C11 C 13 30.395 4 C18 bmse000501 1 17 1 1 1 C16 C 13 29.261 4 C19 bmse000501 1 18 1 1 1 C10 C 13 26.699 4 C20 bmse000501 1 19 1 1 1 C17 C 13 20.033 4 C21 bmse000501 1 20 1 1 1 C31 C 13 133.878 4 C22 bmse000501 1 21 1 1 1 C9 C 13 16.593 4 C23 bmse000501 1 22 1 1 1 C18 C 13 36.941 4 C24 bmse000501 1 23 1 1 1 C8 C 13 30.395 4 C25 bmse000501 1 24 1 1 1 C19 C 13 24.991 1 C26 bmse000501 1 25 1 1 1 C2 C 13 10.083 4 C27 bmse000501 1 26 1 1 1 C7 C 13 29.261 4 C28 bmse000501 1 27 1 1 1 C22 C 13 127.296 4 C29 bmse000501 1 28 1 1 1 C25 C 13 34.349 1 C30 bmse000501 1 29 1 1 1 C1 C 13 26.281 4 C31 bmse000501 1 30 1 1 1 C20 C 13 124.283 4 C32 bmse000501 1 31 1 1 1 C35 C 13 173.839 1 C33 bmse000501 1 32 1 1 1 C23 C 13 123.045 4 C34 bmse000501 1 33 1 1 1 C32 C 13 139.014 1 C35 bmse000501 1 34 1 1 1 C30 C 13 61.077 1 C36 bmse000501 1 35 1 1 1 C28 C 13 124.662 1 C37 bmse000501 1 36 1 1 1 C3 C 13 19.069 4 C38 bmse000501 1 37 1 1 1 H95 H 1 2.291 4 H39 bmse000501 1 38 1 1 1 H96 H 1 2.014 4 H40 bmse000501 1 39 1 1 1 H84 H 1 1.609 4 H41 bmse000501 1 40 1 1 1 H85 H 1 1.464 4 H42 bmse000501 1 41 1 1 1 H88 H 1 1.252 4 H43 bmse000501 1 42 1 1 1 H89 H 1 1.023 4 H44 bmse000501 1 43 1 1 1 H51 H 1 1.958 4 H45 bmse000501 1 44 1 1 1 H53 H 1 1.891 4 H46 bmse000501 1 45 1 1 1 H52 H 1 1.709 4 H47 bmse000501 1 46 1 1 1 H56 H 1 1.023 4 H48 bmse000501 1 47 1 1 1 H54 H 1 0.879 4 H49 bmse000501 1 48 1 1 1 H55 H 1 1.958 4 H50 bmse000501 1 49 1 1 1 H93 H 1 6.638 4 H51 bmse000501 1 50 1 1 1 H49 H 1 1.891 4 H52 bmse000501 1 51 1 1 1 H48 H 1 1.709 4 H53 bmse000501 1 52 1 1 1 H50 H 1 1.023 4 H54 bmse000501 1 53 1 1 1 H92 H 1 6.279 4 H55 bmse000501 1 54 1 1 1 H69 H 1 2.291 4 H56 bmse000501 1 55 1 1 1 H70 H 1 2.014 4 H57 bmse000501 1 56 1 1 1 H71 H 1 1.609 4 H58 bmse000501 1 57 1 1 1 H72 H 1 1.464 4 H59 bmse000501 1 58 1 1 1 H67 H 1 1.252 4 H60 bmse000501 1 59 1 1 1 H68 H 1 1.023 4 H61 bmse000501 1 60 1 1 1 H73 H 1 2.291 4 H62 bmse000501 1 61 1 1 1 H74 H 1 2.014 4 H63 bmse000501 1 62 1 1 1 H65 H 1 1.609 4 H64 bmse000501 1 63 1 1 1 H66 H 1 1.464 4 H65 bmse000501 1 64 1 1 1 H75 H 1 1.252 4 H66 bmse000501 1 65 1 1 1 H76 H 1 1.023 4 H67 bmse000501 1 66 1 1 1 H63 H 1 2.291 4 H68 bmse000501 1 67 1 1 1 H64 H 1 2.014 4 H69 bmse000501 1 68 1 1 1 H77 H 1 1.609 4 H70 bmse000501 1 69 1 1 1 H78 H 1 1.464 4 H71 bmse000501 1 70 1 1 1 H61 H 1 1.252 4 H72 bmse000501 1 71 1 1 1 H62 H 1 1.023 4 H73 bmse000501 1 72 1 1 1 H79 H 1 2.291 4 H74 bmse000501 1 73 1 1 1 H80 H 1 2.014 4 H75 bmse000501 1 74 1 1 1 H59 H 1 1.609 4 H76 bmse000501 1 75 1 1 1 H60 H 1 1.464 4 H77 bmse000501 1 76 1 1 1 H81 H 1 1.252 4 H78 bmse000501 1 77 1 1 1 H82 H 1 1.023 4 H79 bmse000501 1 78 1 1 1 H43 H 1 0.879 4 H80 bmse000501 1 79 1 1 1 H42 H 1 1.958 4 H81 bmse000501 1 80 1 1 1 H44 H 1 1.891 4 H82 bmse000501 1 81 1 1 1 H57 H 1 2.291 4 H83 bmse000501 1 82 1 1 1 H58 H 1 2.014 4 H84 bmse000501 1 83 1 1 1 H86 H 1 6.192 4 H85 bmse000501 1 84 1 1 1 H90 H 1 2.291 4 H86 bmse000501 1 85 1 1 1 H91 H 1 2.291 4 H87 bmse000501 1 86 1 1 1 H39 H 1 1.709 4 H88 bmse000501 1 87 1 1 1 H41 H 1 1.023 4 H89 bmse000501 1 88 1 1 1 H40 H 1 0.879 4 H90 bmse000501 1 89 1 1 1 H83 H 1 6.102 4 H91 bmse000501 1 90 1 1 1 H87 H 1 5.994 4 H92 bmse000501 1 91 1 1 1 H97 H 1 4.732 1 H93 bmse000501 1 92 1 1 1 H98 H 1 4.732 1 H94 bmse000501 1 93 1 1 1 H94 H 1 5.610 1 H95 bmse000501 1 94 1 1 1 H46 H 1 1.958 4 H96 bmse000501 1 95 1 1 1 H47 H 1 1.891 4 H97 bmse000501 1 96 1 1 1 H45 H 1 1.709 4 H98 bmse000501 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 2 bmse000501 1 1 3 bmse000501 1 1 5 bmse000501 1 1 12 bmse000501 1 1 13 bmse000501 1 1 14 bmse000501 1 1 15 bmse000501 1 1 16 bmse000501 1 1 17 bmse000501 1 1 18 bmse000501 1 1 19 bmse000501 1 1 21 bmse000501 1 1 22 bmse000501 1 1 23 bmse000501 1 1 26 bmse000501 1 2 4 bmse000501 1 2 6 bmse000501 1 2 20 bmse000501 1 3 7 bmse000501 1 3 8 bmse000501 1 3 10 bmse000501 1 3 25 bmse000501 1 3 29 bmse000501 1 3 36 bmse000501 1 4 9 bmse000501 1 4 11 bmse000501 1 4 27 bmse000501 1 4 30 bmse000501 1 4 32 bmse000501 1 5 37 bmse000501 1 5 38 bmse000501 1 5 39 bmse000501 1 5 40 bmse000501 1 5 41 bmse000501 1 5 42 bmse000501 1 5 54 bmse000501 1 5 55 bmse000501 1 5 56 bmse000501 1 5 57 bmse000501 1 5 58 bmse000501 1 5 59 bmse000501 1 5 60 bmse000501 1 5 61 bmse000501 1 5 62 bmse000501 1 5 63 bmse000501 1 5 64 bmse000501 1 5 65 bmse000501 1 5 66 bmse000501 1 5 67 bmse000501 1 5 68 bmse000501 1 5 69 bmse000501 1 5 70 bmse000501 1 5 71 bmse000501 1 5 72 bmse000501 1 5 73 bmse000501 1 5 74 bmse000501 1 5 75 bmse000501 1 5 76 bmse000501 1 5 77 bmse000501 1 5 81 bmse000501 1 5 82 bmse000501 1 6 43 bmse000501 1 6 44 bmse000501 1 6 45 bmse000501 1 6 46 bmse000501 1 6 47 bmse000501 1 6 48 bmse000501 1 6 50 bmse000501 1 6 51 bmse000501 1 6 52 bmse000501 1 6 78 bmse000501 1 6 79 bmse000501 1 6 80 bmse000501 1 6 86 bmse000501 1 6 87 bmse000501 1 6 88 bmse000501 1 6 94 bmse000501 1 6 95 bmse000501 1 6 96 bmse000501 1 7 49 bmse000501 1 7 53 bmse000501 1 7 83 bmse000501 1 7 89 bmse000501 1 7 90 bmse000501 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 bmse000501 _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 bmse000501 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 bmse000501 1 4 $software_4 bmse000501 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000501 1 2 bmse000501 1 3 bmse000501 1 4 bmse000501 1 5 bmse000501 1 6 bmse000501 1 7 bmse000501 1 8 bmse000501 1 9 bmse000501 1 10 bmse000501 1 11 bmse000501 1 12 bmse000501 1 13 bmse000501 1 14 bmse000501 1 15 bmse000501 1 16 bmse000501 1 17 bmse000501 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 6.638 q bmse000501 1 2 1 6.279 s bmse000501 1 3 1 6.192 s bmse000501 1 4 1 6.102 m bmse000501 1 5 1 5.994 m bmse000501 1 6 1 5.610 t bmse000501 1 7 1 4.732 d bmse000501 1 8 1 2.291 m bmse000501 1 9 1 2.014 t bmse000501 1 10 1 1.958 s bmse000501 1 11 1 1.891 s bmse000501 1 12 1 1.709 s bmse000501 1 13 1 1.609 m bmse000501 1 14 1 1.464 m bmse000501 1 15 1 1.252 s bmse000501 1 16 1 1.023 m bmse000501 1 17 1 0.879 t bmse000501 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 6.638 1 1 1 H93 bmse000501 1 1 1 6.638 1 1 1 H92 bmse000501 1 1 1 6.638 1 1 1 H86 bmse000501 1 1 1 6.638 1 1 1 H83 bmse000501 1 1 1 6.638 1 1 1 H87 bmse000501 1 2 1 6.279 1 1 1 H93 bmse000501 1 2 1 6.279 1 1 1 H92 bmse000501 1 2 1 6.279 1 1 1 H86 bmse000501 1 2 1 6.279 1 1 1 H83 bmse000501 1 2 1 6.279 1 1 1 H87 bmse000501 1 3 1 6.192 1 1 1 H93 bmse000501 1 3 1 6.192 1 1 1 H92 bmse000501 1 3 1 6.192 1 1 1 H86 bmse000501 1 3 1 6.192 1 1 1 H83 bmse000501 1 3 1 6.192 1 1 1 H87 bmse000501 1 4 1 6.102 1 1 1 H93 bmse000501 1 4 1 6.102 1 1 1 H92 bmse000501 1 4 1 6.102 1 1 1 H86 bmse000501 1 4 1 6.102 1 1 1 H83 bmse000501 1 4 1 6.102 1 1 1 H87 bmse000501 1 5 1 5.994 1 1 1 H93 bmse000501 1 5 1 5.994 1 1 1 H92 bmse000501 1 5 1 5.994 1 1 1 H86 bmse000501 1 5 1 5.994 1 1 1 H83 bmse000501 1 5 1 5.994 1 1 1 H87 bmse000501 1 6 1 5.610 1 1 1 H94 bmse000501 1 7 1 4.732 1 1 1 H97 bmse000501 1 7 1 4.732 1 1 1 H98 bmse000501 1 8 1 2.291 1 1 1 H95 bmse000501 1 8 1 2.291 1 1 1 H96 bmse000501 1 8 1 2.291 1 1 1 H84 bmse000501 1 8 1 2.291 1 1 1 H85 bmse000501 1 8 1 2.291 1 1 1 H88 bmse000501 1 8 1 2.291 1 1 1 H89 bmse000501 1 8 1 2.291 1 1 1 H69 bmse000501 1 8 1 2.291 1 1 1 H70 bmse000501 1 8 1 2.291 1 1 1 H71 bmse000501 1 8 1 2.291 1 1 1 H72 bmse000501 1 8 1 2.291 1 1 1 H67 bmse000501 1 8 1 2.291 1 1 1 H68 bmse000501 1 8 1 2.291 1 1 1 H73 bmse000501 1 8 1 2.291 1 1 1 H74 bmse000501 1 8 1 2.291 1 1 1 H65 bmse000501 1 8 1 2.291 1 1 1 H66 bmse000501 1 8 1 2.291 1 1 1 H75 bmse000501 1 8 1 2.291 1 1 1 H76 bmse000501 1 8 1 2.291 1 1 1 H63 bmse000501 1 8 1 2.291 1 1 1 H64 bmse000501 1 8 1 2.291 1 1 1 H77 bmse000501 1 8 1 2.291 1 1 1 H78 bmse000501 1 8 1 2.291 1 1 1 H61 bmse000501 1 8 1 2.291 1 1 1 H62 bmse000501 1 8 1 2.291 1 1 1 H79 bmse000501 1 8 1 2.291 1 1 1 H80 bmse000501 1 8 1 2.291 1 1 1 H59 bmse000501 1 8 1 2.291 1 1 1 H60 bmse000501 1 8 1 2.291 1 1 1 H81 bmse000501 1 8 1 2.291 1 1 1 H82 bmse000501 1 8 1 2.291 1 1 1 H57 bmse000501 1 8 1 2.291 1 1 1 H58 bmse000501 1 9 1 2.014 1 1 1 H95 bmse000501 1 9 1 2.014 1 1 1 H96 bmse000501 1 9 1 2.014 1 1 1 H84 bmse000501 1 9 1 2.014 1 1 1 H85 bmse000501 1 9 1 2.014 1 1 1 H88 bmse000501 1 9 1 2.014 1 1 1 H89 bmse000501 1 9 1 2.014 1 1 1 H69 bmse000501 1 9 1 2.014 1 1 1 H70 bmse000501 1 9 1 2.014 1 1 1 H71 bmse000501 1 9 1 2.014 1 1 1 H72 bmse000501 1 9 1 2.014 1 1 1 H67 bmse000501 1 9 1 2.014 1 1 1 H68 bmse000501 1 9 1 2.014 1 1 1 H73 bmse000501 1 9 1 2.014 1 1 1 H74 bmse000501 1 9 1 2.014 1 1 1 H65 bmse000501 1 9 1 2.014 1 1 1 H66 bmse000501 1 9 1 2.014 1 1 1 H75 bmse000501 1 9 1 2.014 1 1 1 H76 bmse000501 1 9 1 2.014 1 1 1 H63 bmse000501 1 9 1 2.014 1 1 1 H64 bmse000501 1 9 1 2.014 1 1 1 H77 bmse000501 1 9 1 2.014 1 1 1 H78 bmse000501 1 9 1 2.014 1 1 1 H61 bmse000501 1 9 1 2.014 1 1 1 H62 bmse000501 1 9 1 2.014 1 1 1 H79 bmse000501 1 9 1 2.014 1 1 1 H80 bmse000501 1 9 1 2.014 1 1 1 H59 bmse000501 1 9 1 2.014 1 1 1 H60 bmse000501 1 9 1 2.014 1 1 1 H81 bmse000501 1 9 1 2.014 1 1 1 H82 bmse000501 1 9 1 2.014 1 1 1 H57 bmse000501 1 9 1 2.014 1 1 1 H58 bmse000501 1 10 1 1.958 1 1 1 H51 bmse000501 1 10 1 1.958 1 1 1 H53 bmse000501 1 10 1 1.958 1 1 1 H52 bmse000501 1 10 1 1.958 1 1 1 H56 bmse000501 1 10 1 1.958 1 1 1 H54 bmse000501 1 10 1 1.958 1 1 1 H55 bmse000501 1 10 1 1.958 1 1 1 H49 bmse000501 1 10 1 1.958 1 1 1 H48 bmse000501 1 10 1 1.958 1 1 1 H50 bmse000501 1 10 1 1.958 1 1 1 H43 bmse000501 1 10 1 1.958 1 1 1 H42 bmse000501 1 10 1 1.958 1 1 1 H44 bmse000501 1 10 1 1.958 1 1 1 H39 bmse000501 1 10 1 1.958 1 1 1 H41 bmse000501 1 10 1 1.958 1 1 1 H40 bmse000501 1 10 1 1.958 1 1 1 H46 bmse000501 1 10 1 1.958 1 1 1 H47 bmse000501 1 10 1 1.958 1 1 1 H45 bmse000501 1 11 1 1.891 1 1 1 H51 bmse000501 1 11 1 1.891 1 1 1 H53 bmse000501 1 11 1 1.891 1 1 1 H52 bmse000501 1 11 1 1.891 1 1 1 H56 bmse000501 1 11 1 1.891 1 1 1 H54 bmse000501 1 11 1 1.891 1 1 1 H55 bmse000501 1 11 1 1.891 1 1 1 H49 bmse000501 1 11 1 1.891 1 1 1 H48 bmse000501 1 11 1 1.891 1 1 1 H50 bmse000501 1 11 1 1.891 1 1 1 H43 bmse000501 1 11 1 1.891 1 1 1 H42 bmse000501 1 11 1 1.891 1 1 1 H44 bmse000501 1 11 1 1.891 1 1 1 H39 bmse000501 1 11 1 1.891 1 1 1 H41 bmse000501 1 11 1 1.891 1 1 1 H40 bmse000501 1 11 1 1.891 1 1 1 H46 bmse000501 1 11 1 1.891 1 1 1 H47 bmse000501 1 11 1 1.891 1 1 1 H45 bmse000501 1 12 1 1.709 1 1 1 H51 bmse000501 1 12 1 1.709 1 1 1 H53 bmse000501 1 12 1 1.709 1 1 1 H52 bmse000501 1 12 1 1.709 1 1 1 H56 bmse000501 1 12 1 1.709 1 1 1 H54 bmse000501 1 12 1 1.709 1 1 1 H55 bmse000501 1 12 1 1.709 1 1 1 H49 bmse000501 1 12 1 1.709 1 1 1 H48 bmse000501 1 12 1 1.709 1 1 1 H50 bmse000501 1 12 1 1.709 1 1 1 H43 bmse000501 1 12 1 1.709 1 1 1 H42 bmse000501 1 12 1 1.709 1 1 1 H44 bmse000501 1 12 1 1.709 1 1 1 H39 bmse000501 1 12 1 1.709 1 1 1 H41 bmse000501 1 12 1 1.709 1 1 1 H40 bmse000501 1 12 1 1.709 1 1 1 H46 bmse000501 1 12 1 1.709 1 1 1 H47 bmse000501 1 12 1 1.709 1 1 1 H45 bmse000501 1 13 1 1.609 1 1 1 H95 bmse000501 1 13 1 1.609 1 1 1 H96 bmse000501 1 13 1 1.609 1 1 1 H84 bmse000501 1 13 1 1.609 1 1 1 H85 bmse000501 1 13 1 1.609 1 1 1 H88 bmse000501 1 13 1 1.609 1 1 1 H89 bmse000501 1 13 1 1.609 1 1 1 H69 bmse000501 1 13 1 1.609 1 1 1 H70 bmse000501 1 13 1 1.609 1 1 1 H71 bmse000501 1 13 1 1.609 1 1 1 H72 bmse000501 1 13 1 1.609 1 1 1 H67 bmse000501 1 13 1 1.609 1 1 1 H68 bmse000501 1 13 1 1.609 1 1 1 H73 bmse000501 1 13 1 1.609 1 1 1 H74 bmse000501 1 13 1 1.609 1 1 1 H65 bmse000501 1 13 1 1.609 1 1 1 H66 bmse000501 1 13 1 1.609 1 1 1 H75 bmse000501 1 13 1 1.609 1 1 1 H76 bmse000501 1 13 1 1.609 1 1 1 H63 bmse000501 1 13 1 1.609 1 1 1 H64 bmse000501 1 13 1 1.609 1 1 1 H77 bmse000501 1 13 1 1.609 1 1 1 H78 bmse000501 1 13 1 1.609 1 1 1 H61 bmse000501 1 13 1 1.609 1 1 1 H62 bmse000501 1 13 1 1.609 1 1 1 H79 bmse000501 1 13 1 1.609 1 1 1 H80 bmse000501 1 13 1 1.609 1 1 1 H59 bmse000501 1 13 1 1.609 1 1 1 H60 bmse000501 1 13 1 1.609 1 1 1 H81 bmse000501 1 13 1 1.609 1 1 1 H82 bmse000501 1 13 1 1.609 1 1 1 H57 bmse000501 1 13 1 1.609 1 1 1 H58 bmse000501 1 14 1 1.464 1 1 1 H95 bmse000501 1 14 1 1.464 1 1 1 H96 bmse000501 1 14 1 1.464 1 1 1 H84 bmse000501 1 14 1 1.464 1 1 1 H85 bmse000501 1 14 1 1.464 1 1 1 H88 bmse000501 1 14 1 1.464 1 1 1 H89 bmse000501 1 14 1 1.464 1 1 1 H69 bmse000501 1 14 1 1.464 1 1 1 H70 bmse000501 1 14 1 1.464 1 1 1 H71 bmse000501 1 14 1 1.464 1 1 1 H72 bmse000501 1 14 1 1.464 1 1 1 H67 bmse000501 1 14 1 1.464 1 1 1 H68 bmse000501 1 14 1 1.464 1 1 1 H73 bmse000501 1 14 1 1.464 1 1 1 H74 bmse000501 1 14 1 1.464 1 1 1 H65 bmse000501 1 14 1 1.464 1 1 1 H66 bmse000501 1 14 1 1.464 1 1 1 H75 bmse000501 1 14 1 1.464 1 1 1 H76 bmse000501 1 14 1 1.464 1 1 1 H63 bmse000501 1 14 1 1.464 1 1 1 H64 bmse000501 1 14 1 1.464 1 1 1 H77 bmse000501 1 14 1 1.464 1 1 1 H78 bmse000501 1 14 1 1.464 1 1 1 H61 bmse000501 1 14 1 1.464 1 1 1 H62 bmse000501 1 14 1 1.464 1 1 1 H79 bmse000501 1 14 1 1.464 1 1 1 H80 bmse000501 1 14 1 1.464 1 1 1 H59 bmse000501 1 14 1 1.464 1 1 1 H60 bmse000501 1 14 1 1.464 1 1 1 H81 bmse000501 1 14 1 1.464 1 1 1 H82 bmse000501 1 14 1 1.464 1 1 1 H57 bmse000501 1 14 1 1.464 1 1 1 H58 bmse000501 1 15 1 1.252 1 1 1 H95 bmse000501 1 15 1 1.252 1 1 1 H96 bmse000501 1 15 1 1.252 1 1 1 H84 bmse000501 1 15 1 1.252 1 1 1 H85 bmse000501 1 15 1 1.252 1 1 1 H88 bmse000501 1 15 1 1.252 1 1 1 H89 bmse000501 1 15 1 1.252 1 1 1 H69 bmse000501 1 15 1 1.252 1 1 1 H70 bmse000501 1 15 1 1.252 1 1 1 H71 bmse000501 1 15 1 1.252 1 1 1 H72 bmse000501 1 15 1 1.252 1 1 1 H67 bmse000501 1 15 1 1.252 1 1 1 H68 bmse000501 1 15 1 1.252 1 1 1 H73 bmse000501 1 15 1 1.252 1 1 1 H74 bmse000501 1 15 1 1.252 1 1 1 H65 bmse000501 1 15 1 1.252 1 1 1 H66 bmse000501 1 15 1 1.252 1 1 1 H75 bmse000501 1 15 1 1.252 1 1 1 H76 bmse000501 1 15 1 1.252 1 1 1 H63 bmse000501 1 15 1 1.252 1 1 1 H64 bmse000501 1 15 1 1.252 1 1 1 H77 bmse000501 1 15 1 1.252 1 1 1 H78 bmse000501 1 15 1 1.252 1 1 1 H61 bmse000501 1 15 1 1.252 1 1 1 H62 bmse000501 1 15 1 1.252 1 1 1 H79 bmse000501 1 15 1 1.252 1 1 1 H80 bmse000501 1 15 1 1.252 1 1 1 H59 bmse000501 1 15 1 1.252 1 1 1 H60 bmse000501 1 15 1 1.252 1 1 1 H81 bmse000501 1 15 1 1.252 1 1 1 H82 bmse000501 1 15 1 1.252 1 1 1 H57 bmse000501 1 15 1 1.252 1 1 1 H58 bmse000501 1 16 1 1.023 1 1 1 H95 bmse000501 1 16 1 1.023 1 1 1 H96 bmse000501 1 16 1 1.023 1 1 1 H84 bmse000501 1 16 1 1.023 1 1 1 H85 bmse000501 1 16 1 1.023 1 1 1 H88 bmse000501 1 16 1 1.023 1 1 1 H89 bmse000501 1 16 1 1.023 1 1 1 H69 bmse000501 1 16 1 1.023 1 1 1 H70 bmse000501 1 16 1 1.023 1 1 1 H71 bmse000501 1 16 1 1.023 1 1 1 H72 bmse000501 1 16 1 1.023 1 1 1 H67 bmse000501 1 16 1 1.023 1 1 1 H68 bmse000501 1 16 1 1.023 1 1 1 H73 bmse000501 1 16 1 1.023 1 1 1 H74 bmse000501 1 16 1 1.023 1 1 1 H65 bmse000501 1 16 1 1.023 1 1 1 H66 bmse000501 1 16 1 1.023 1 1 1 H75 bmse000501 1 16 1 1.023 1 1 1 H76 bmse000501 1 16 1 1.023 1 1 1 H63 bmse000501 1 16 1 1.023 1 1 1 H64 bmse000501 1 16 1 1.023 1 1 1 H77 bmse000501 1 16 1 1.023 1 1 1 H78 bmse000501 1 16 1 1.023 1 1 1 H61 bmse000501 1 16 1 1.023 1 1 1 H62 bmse000501 1 16 1 1.023 1 1 1 H79 bmse000501 1 16 1 1.023 1 1 1 H80 bmse000501 1 16 1 1.023 1 1 1 H59 bmse000501 1 16 1 1.023 1 1 1 H60 bmse000501 1 16 1 1.023 1 1 1 H81 bmse000501 1 16 1 1.023 1 1 1 H82 bmse000501 1 16 1 1.023 1 1 1 H57 bmse000501 1 16 1 1.023 1 1 1 H58 bmse000501 1 16 1 1.023 1 1 1 H51 bmse000501 1 16 1 1.023 1 1 1 H53 bmse000501 1 16 1 1.023 1 1 1 H52 bmse000501 1 16 1 1.023 1 1 1 H56 bmse000501 1 16 1 1.023 1 1 1 H54 bmse000501 1 16 1 1.023 1 1 1 H55 bmse000501 1 16 1 1.023 1 1 1 H49 bmse000501 1 16 1 1.023 1 1 1 H48 bmse000501 1 16 1 1.023 1 1 1 H50 bmse000501 1 16 1 1.023 1 1 1 H43 bmse000501 1 16 1 1.023 1 1 1 H42 bmse000501 1 16 1 1.023 1 1 1 H44 bmse000501 1 16 1 1.023 1 1 1 H39 bmse000501 1 16 1 1.023 1 1 1 H41 bmse000501 1 16 1 1.023 1 1 1 H40 bmse000501 1 16 1 1.023 1 1 1 H46 bmse000501 1 16 1 1.023 1 1 1 H47 bmse000501 1 16 1 1.023 1 1 1 H45 bmse000501 1 17 1 0.879 1 1 1 H51 bmse000501 1 17 1 0.879 1 1 1 H53 bmse000501 1 17 1 0.879 1 1 1 H52 bmse000501 1 17 1 0.879 1 1 1 H56 bmse000501 1 17 1 0.879 1 1 1 H54 bmse000501 1 17 1 0.879 1 1 1 H55 bmse000501 1 17 1 0.879 1 1 1 H49 bmse000501 1 17 1 0.879 1 1 1 H48 bmse000501 1 17 1 0.879 1 1 1 H50 bmse000501 1 17 1 0.879 1 1 1 H43 bmse000501 1 17 1 0.879 1 1 1 H42 bmse000501 1 17 1 0.879 1 1 1 H44 bmse000501 1 17 1 0.879 1 1 1 H39 bmse000501 1 17 1 0.879 1 1 1 H41 bmse000501 1 17 1 0.879 1 1 1 H40 bmse000501 1 17 1 0.879 1 1 1 H46 bmse000501 1 17 1 0.879 1 1 1 H47 bmse000501 1 17 1 0.879 1 1 1 H45 bmse000501 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000501 1 2 bmse000501 1 3 bmse000501 1 4 bmse000501 1 5 bmse000501 1 6 bmse000501 1 7 bmse000501 1 8 bmse000501 1 9 bmse000501 1 10 bmse000501 1 11 bmse000501 1 12 bmse000501 1 13 bmse000501 1 14 bmse000501 1 15 bmse000501 1 16 bmse000501 1 17 bmse000501 1 18 bmse000501 1 19 bmse000501 1 20 bmse000501 1 21 bmse000501 1 22 bmse000501 1 23 bmse000501 1 24 bmse000501 1 25 bmse000501 1 26 bmse000501 1 27 bmse000501 1 28 bmse000501 1 29 bmse000501 1 30 bmse000501 1 31 bmse000501 1 32 bmse000501 1 33 bmse000501 1 34 bmse000501 1 35 bmse000501 1 36 bmse000501 1 37 bmse000501 1 38 bmse000501 1 39 bmse000501 1 40 bmse000501 1 41 bmse000501 1 42 bmse000501 1 43 bmse000501 1 44 bmse000501 1 45 bmse000501 1 46 bmse000501 1 47 bmse000501 1 48 bmse000501 1 49 bmse000501 1 50 bmse000501 1 51 bmse000501 1 52 bmse000501 1 53 bmse000501 1 54 bmse000501 1 55 bmse000501 1 56 bmse000501 1 57 bmse000501 1 58 bmse000501 1 59 bmse000501 1 60 bmse000501 1 61 bmse000501 1 62 bmse000501 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.968 Height bmse000501 1 2 1.248 Height bmse000501 1 3 1.299 Height bmse000501 1 4 1.309 Height bmse000501 1 5 2.150 Height bmse000501 1 6 1.885 Height bmse000501 1 7 0.931 Height bmse000501 1 8 2.298 Height bmse000501 1 9 0.735 Height bmse000501 1 10 3.481 Height bmse000501 1 11 2.244 Height bmse000501 1 12 1.811 Height bmse000501 1 13 2.119 Height bmse000501 1 14 1.040 Height bmse000501 1 15 0.940 Height bmse000501 1 16 0.648 Height bmse000501 1 17 0.914 Height bmse000501 1 18 1.722 Height bmse000501 1 19 0.979 Height bmse000501 1 20 1.197 Height bmse000501 1 21 1.022 Height bmse000501 1 22 0.850 Height bmse000501 1 23 3.255 Height bmse000501 1 24 5.472 Height bmse000501 1 25 3.967 Height bmse000501 1 26 1.528 Height bmse000501 1 27 1.452 Height bmse000501 1 28 0.985 Height bmse000501 1 29 0.608 Height bmse000501 1 30 2.259 Height bmse000501 1 31 4.620 Height bmse000501 1 32 3.577 Height bmse000501 1 33 12.704 Height bmse000501 1 34 13.391 Height bmse000501 1 35 1.434 Height bmse000501 1 36 1.635 Height bmse000501 1 37 14.904 Height bmse000501 1 38 3.765 Height bmse000501 1 39 2.362 Height bmse000501 1 40 2.082 Height bmse000501 1 41 7.109 Height bmse000501 1 42 7.210 Height bmse000501 1 43 7.055 Height bmse000501 1 44 1.289 Height bmse000501 1 45 4.422 Height bmse000501 1 46 4.192 Height bmse000501 1 47 4.664 Height bmse000501 1 48 4.267 Height bmse000501 1 49 4.442 Height bmse000501 1 50 14.629 Height bmse000501 1 51 100.329 Height bmse000501 1 52 1.588 Height bmse000501 1 53 2.054 Height bmse000501 1 54 1.831 Height bmse000501 1 55 1.374 Height bmse000501 1 56 34.573 Height bmse000501 1 57 6.667 Height bmse000501 1 58 3.245 Height bmse000501 1 59 3.229 Height bmse000501 1 60 5.869 Height bmse000501 1 61 11.803 Height bmse000501 1 62 6.041 Height bmse000501 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 6.664 bmse000501 1 2 1 6.642 bmse000501 1 3 1 6.635 bmse000501 1 4 1 6.612 bmse000501 1 5 1 6.294 bmse000501 1 6 1 6.262 bmse000501 1 7 1 6.193 bmse000501 1 8 1 6.160 bmse000501 1 9 1 6.135 bmse000501 1 10 1 6.122 bmse000501 1 11 1 6.103 bmse000501 1 12 1 6.090 bmse000501 1 13 1 6.079 bmse000501 1 14 1 6.006 bmse000501 1 15 1 5.981 bmse000501 1 16 1 5.971 bmse000501 1 17 1 5.624 bmse000501 1 18 1 5.610 bmse000501 1 19 1 5.595 bmse000501 1 20 1 4.738 bmse000501 1 21 1 4.724 bmse000501 1 22 1 2.341 bmse000501 1 23 1 2.320 bmse000501 1 24 1 2.306 bmse000501 1 25 1 2.291 bmse000501 1 26 1 2.276 bmse000501 1 27 1 2.261 bmse000501 1 28 1 2.248 bmse000501 1 29 1 2.230 bmse000501 1 30 1 2.026 bmse000501 1 31 1 2.014 bmse000501 1 32 1 2.001 bmse000501 1 33 1 1.958 bmse000501 1 34 1 1.891 bmse000501 1 35 1 1.834 bmse000501 1 36 1 1.792 bmse000501 1 37 1 1.709 bmse000501 1 38 1 1.692 bmse000501 1 39 1 1.676 bmse000501 1 40 1 1.667 bmse000501 1 41 1 1.618 bmse000501 1 42 1 1.614 bmse000501 1 43 1 1.605 bmse000501 1 44 1 1.554 bmse000501 1 45 1 1.476 bmse000501 1 46 1 1.471 bmse000501 1 47 1 1.465 bmse000501 1 48 1 1.460 bmse000501 1 49 1 1.454 bmse000501 1 50 1 1.282 bmse000501 1 51 1 1.252 bmse000501 1 52 1 1.146 bmse000501 1 53 1 1.139 bmse000501 1 54 1 1.132 bmse000501 1 55 1 1.121 bmse000501 1 56 1 1.024 bmse000501 1 57 1 1.007 bmse000501 1 58 1 0.992 bmse000501 1 59 1 0.983 bmse000501 1 60 1 0.892 bmse000501 1 61 1 0.879 bmse000501 1 62 1 0.865 bmse000501 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 bmse000501 _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 bmse000501 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 bmse000501 2 4 $software_4 bmse000501 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000501 2 2 bmse000501 2 3 bmse000501 2 4 bmse000501 2 5 bmse000501 2 6 bmse000501 2 7 bmse000501 2 8 bmse000501 2 9 bmse000501 2 10 bmse000501 2 11 bmse000501 2 12 bmse000501 2 13 bmse000501 2 14 bmse000501 2 15 bmse000501 2 16 bmse000501 2 17 bmse000501 2 18 bmse000501 2 19 bmse000501 2 20 bmse000501 2 21 bmse000501 2 22 bmse000501 2 23 bmse000501 2 24 bmse000501 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 171.179 s bmse000501 2 2 1 136.354 s bmse000501 2 3 1 135.044 m bmse000501 2 4 1 133.878 m bmse000501 2 5 1 133.184 m bmse000501 2 6 1 127.296 m bmse000501 2 7 1 126.680 m bmse000501 2 8 1 124.283 m bmse000501 2 9 1 123.045 m bmse000501 2 10 1 122.002 m bmse000501 2 11 1 58.417 m bmse000501 2 12 1 36.941 m bmse000501 2 13 1 31.689 m bmse000501 2 14 1 31.585 m bmse000501 2 15 1 30.395 m bmse000501 2 16 1 29.261 m bmse000501 2 17 1 26.699 m bmse000501 2 18 1 26.281 m bmse000501 2 19 1 22.331 m bmse000501 2 20 1 20.033 m bmse000501 2 21 1 19.069 m bmse000501 2 22 1 16.593 m bmse000501 2 23 1 11.463 m bmse000501 2 24 1 10.083 m bmse000501 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 1 171.179 1 1 1 C35 bmse000501 2 2 1 136.354 1 1 1 C32 bmse000501 2 3 1 135.044 1 1 1 C27 bmse000501 2 3 1 135.044 1 1 1 C26 bmse000501 2 3 1 135.044 1 1 1 C22 bmse000501 2 3 1 135.044 1 1 1 C20 bmse000501 2 3 1 135.044 1 1 1 C23 bmse000501 2 3 1 135.044 1 1 1 C34 bmse000501 2 3 1 135.044 1 1 1 C33 bmse000501 2 3 1 135.044 1 1 1 C31 bmse000501 2 4 1 133.878 1 1 1 C34 bmse000501 2 4 1 133.878 1 1 1 C33 bmse000501 2 4 1 133.878 1 1 1 C31 bmse000501 2 5 1 133.184 1 1 1 C27 bmse000501 2 5 1 133.184 1 1 1 C26 bmse000501 2 5 1 133.184 1 1 1 C22 bmse000501 2 5 1 133.184 1 1 1 C20 bmse000501 2 5 1 133.184 1 1 1 C23 bmse000501 2 6 1 127.296 1 1 1 C27 bmse000501 2 6 1 127.296 1 1 1 C26 bmse000501 2 6 1 127.296 1 1 1 C22 bmse000501 2 6 1 127.296 1 1 1 C20 bmse000501 2 6 1 127.296 1 1 1 C23 bmse000501 2 7 1 126.680 1 1 1 C34 bmse000501 2 7 1 126.680 1 1 1 C33 bmse000501 2 7 1 126.680 1 1 1 C31 bmse000501 2 8 1 124.283 1 1 1 C27 bmse000501 2 8 1 124.283 1 1 1 C26 bmse000501 2 8 1 124.283 1 1 1 C22 bmse000501 2 8 1 124.283 1 1 1 C20 bmse000501 2 8 1 124.283 1 1 1 C23 bmse000501 2 9 1 123.045 1 1 1 C27 bmse000501 2 9 1 123.045 1 1 1 C26 bmse000501 2 9 1 123.045 1 1 1 C22 bmse000501 2 9 1 123.045 1 1 1 C20 bmse000501 2 9 1 123.045 1 1 1 C23 bmse000501 2 10 1 122.002 1 1 1 C28 bmse000501 2 11 1 58.417 1 1 1 C30 bmse000501 2 12 1 36.941 1 1 1 C29 bmse000501 2 12 1 36.941 1 1 1 C21 bmse000501 2 12 1 36.941 1 1 1 C34 bmse000501 2 12 1 36.941 1 1 1 C24 bmse000501 2 12 1 36.941 1 1 1 C13 bmse000501 2 12 1 36.941 1 1 1 C14 bmse000501 2 12 1 36.941 1 1 1 C12 bmse000501 2 12 1 36.941 1 1 1 C15 bmse000501 2 12 1 36.941 1 1 1 C11 bmse000501 2 12 1 36.941 1 1 1 C16 bmse000501 2 12 1 36.941 1 1 1 C10 bmse000501 2 12 1 36.941 1 1 1 C17 bmse000501 2 12 1 36.941 1 1 1 C9 bmse000501 2 12 1 36.941 1 1 1 C18 bmse000501 2 12 1 36.941 1 1 1 C8 bmse000501 2 12 1 36.941 1 1 1 C7 bmse000501 2 13 1 31.689 1 1 1 C25 bmse000501 2 14 1 31.585 1 1 1 C36 bmse000501 2 15 1 30.395 1 1 1 C29 bmse000501 2 15 1 30.395 1 1 1 C21 bmse000501 2 15 1 30.395 1 1 1 C34 bmse000501 2 15 1 30.395 1 1 1 C24 bmse000501 2 15 1 30.395 1 1 1 C13 bmse000501 2 15 1 30.395 1 1 1 C14 bmse000501 2 15 1 30.395 1 1 1 C12 bmse000501 2 15 1 30.395 1 1 1 C15 bmse000501 2 15 1 30.395 1 1 1 C11 bmse000501 2 15 1 30.395 1 1 1 C16 bmse000501 2 15 1 30.395 1 1 1 C10 bmse000501 2 15 1 30.395 1 1 1 C17 bmse000501 2 15 1 30.395 1 1 1 C9 bmse000501 2 15 1 30.395 1 1 1 C18 bmse000501 2 15 1 30.395 1 1 1 C8 bmse000501 2 15 1 30.395 1 1 1 C7 bmse000501 2 16 1 29.261 1 1 1 C29 bmse000501 2 16 1 29.261 1 1 1 C21 bmse000501 2 16 1 29.261 1 1 1 C34 bmse000501 2 16 1 29.261 1 1 1 C24 bmse000501 2 16 1 29.261 1 1 1 C13 bmse000501 2 16 1 29.261 1 1 1 C14 bmse000501 2 16 1 29.261 1 1 1 C12 bmse000501 2 16 1 29.261 1 1 1 C15 bmse000501 2 16 1 29.261 1 1 1 C11 bmse000501 2 16 1 29.261 1 1 1 C16 bmse000501 2 16 1 29.261 1 1 1 C10 bmse000501 2 16 1 29.261 1 1 1 C17 bmse000501 2 16 1 29.261 1 1 1 C9 bmse000501 2 16 1 29.261 1 1 1 C18 bmse000501 2 16 1 29.261 1 1 1 C8 bmse000501 2 16 1 29.261 1 1 1 C7 bmse000501 2 17 1 26.699 1 1 1 C29 bmse000501 2 17 1 26.699 1 1 1 C21 bmse000501 2 17 1 26.699 1 1 1 C34 bmse000501 2 17 1 26.699 1 1 1 C24 bmse000501 2 17 1 26.699 1 1 1 C13 bmse000501 2 17 1 26.699 1 1 1 C14 bmse000501 2 17 1 26.699 1 1 1 C12 bmse000501 2 17 1 26.699 1 1 1 C15 bmse000501 2 17 1 26.699 1 1 1 C11 bmse000501 2 17 1 26.699 1 1 1 C16 bmse000501 2 17 1 26.699 1 1 1 C10 bmse000501 2 17 1 26.699 1 1 1 C17 bmse000501 2 17 1 26.699 1 1 1 C9 bmse000501 2 17 1 26.699 1 1 1 C18 bmse000501 2 17 1 26.699 1 1 1 C8 bmse000501 2 17 1 26.699 1 1 1 C7 bmse000501 2 18 1 26.281 1 1 1 C5 bmse000501 2 18 1 26.281 1 1 1 C6 bmse000501 2 18 1 26.281 1 1 1 C4 bmse000501 2 18 1 26.281 1 1 1 C2 bmse000501 2 18 1 26.281 1 1 1 C1 bmse000501 2 18 1 26.281 1 1 1 C3 bmse000501 2 19 1 22.331 1 1 1 C19 bmse000501 2 20 1 20.033 1 1 1 C29 bmse000501 2 20 1 20.033 1 1 1 C21 bmse000501 2 20 1 20.033 1 1 1 C34 bmse000501 2 20 1 20.033 1 1 1 C24 bmse000501 2 20 1 20.033 1 1 1 C13 bmse000501 2 20 1 20.033 1 1 1 C14 bmse000501 2 20 1 20.033 1 1 1 C12 bmse000501 2 20 1 20.033 1 1 1 C15 bmse000501 2 20 1 20.033 1 1 1 C11 bmse000501 2 20 1 20.033 1 1 1 C16 bmse000501 2 20 1 20.033 1 1 1 C10 bmse000501 2 20 1 20.033 1 1 1 C17 bmse000501 2 20 1 20.033 1 1 1 C9 bmse000501 2 20 1 20.033 1 1 1 C18 bmse000501 2 20 1 20.033 1 1 1 C8 bmse000501 2 20 1 20.033 1 1 1 C7 bmse000501 2 21 1 19.069 1 1 1 C5 bmse000501 2 21 1 19.069 1 1 1 C6 bmse000501 2 21 1 19.069 1 1 1 C4 bmse000501 2 21 1 19.069 1 1 1 C2 bmse000501 2 21 1 19.069 1 1 1 C1 bmse000501 2 21 1 19.069 1 1 1 C3 bmse000501 2 22 1 16.593 1 1 1 C29 bmse000501 2 22 1 16.593 1 1 1 C21 bmse000501 2 22 1 16.593 1 1 1 C34 bmse000501 2 22 1 16.593 1 1 1 C24 bmse000501 2 22 1 16.593 1 1 1 C13 bmse000501 2 22 1 16.593 1 1 1 C14 bmse000501 2 22 1 16.593 1 1 1 C12 bmse000501 2 22 1 16.593 1 1 1 C15 bmse000501 2 22 1 16.593 1 1 1 C11 bmse000501 2 22 1 16.593 1 1 1 C16 bmse000501 2 22 1 16.593 1 1 1 C10 bmse000501 2 22 1 16.593 1 1 1 C17 bmse000501 2 22 1 16.593 1 1 1 C9 bmse000501 2 22 1 16.593 1 1 1 C18 bmse000501 2 22 1 16.593 1 1 1 C8 bmse000501 2 22 1 16.593 1 1 1 C7 bmse000501 2 23 1 11.463 1 1 1 C5 bmse000501 2 23 1 11.463 1 1 1 C6 bmse000501 2 23 1 11.463 1 1 1 C4 bmse000501 2 23 1 11.463 1 1 1 C2 bmse000501 2 23 1 11.463 1 1 1 C1 bmse000501 2 23 1 11.463 1 1 1 C3 bmse000501 2 24 1 10.083 1 1 1 C5 bmse000501 2 24 1 10.083 1 1 1 C6 bmse000501 2 24 1 10.083 1 1 1 C4 bmse000501 2 24 1 10.083 1 1 1 C2 bmse000501 2 24 1 10.083 1 1 1 C1 bmse000501 2 24 1 10.083 1 1 1 C3 bmse000501 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000501 2 2 bmse000501 2 3 bmse000501 2 4 bmse000501 2 5 bmse000501 2 6 bmse000501 2 7 bmse000501 2 8 bmse000501 2 9 bmse000501 2 10 bmse000501 2 11 bmse000501 2 12 bmse000501 2 13 bmse000501 2 14 bmse000501 2 15 bmse000501 2 16 bmse000501 2 17 bmse000501 2 18 bmse000501 2 19 bmse000501 2 20 bmse000501 2 21 bmse000501 2 22 bmse000501 2 23 bmse000501 2 24 bmse000501 2 25 bmse000501 2 26 bmse000501 2 27 bmse000501 2 28 bmse000501 2 29 bmse000501 2 30 bmse000501 2 31 bmse000501 2 32 bmse000501 2 33 bmse000501 2 34 bmse000501 2 35 bmse000501 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 11.410 Height bmse000501 2 2 12.978 Height bmse000501 2 3 11.789 Height bmse000501 2 4 19.595 Height bmse000501 2 5 13.913 Height bmse000501 2 6 15.889 Height bmse000501 2 7 18.541 Height bmse000501 2 8 12.742 Height bmse000501 2 9 19.965 Height bmse000501 2 10 12.516 Height bmse000501 2 11 16.796 Height bmse000501 2 12 18.317 Height bmse000501 2 13 26.702 Height bmse000501 2 14 22.701 Height bmse000501 2 15 19.951 Height bmse000501 2 16 6.308 Height bmse000501 2 17 21.758 Height bmse000501 2 18 38.094 Height bmse000501 2 19 98.044 Height bmse000501 2 20 78.935 Height bmse000501 2 21 34.893 Height bmse000501 2 22 11.520 Height bmse000501 2 23 30.124 Height bmse000501 2 24 43.522 Height bmse000501 2 25 33.319 Height bmse000501 2 26 22.872 Height bmse000501 2 27 36.452 Height bmse000501 2 28 17.012 Height bmse000501 2 29 6.537 Height bmse000501 2 30 33.254 Height bmse000501 2 31 23.341 Height bmse000501 2 32 20.346 Height bmse000501 2 33 25.614 Height bmse000501 2 34 19.732 Height bmse000501 2 35 17.220 Height bmse000501 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 1 173.845 bmse000501 2 2 1 139.023 bmse000501 2 3 1 137.812 bmse000501 2 4 1 137.601 bmse000501 2 5 1 136.544 bmse000501 2 6 1 135.851 bmse000501 2 7 1 129.964 bmse000501 2 8 1 129.352 bmse000501 2 9 1 126.951 bmse000501 2 10 1 125.712 bmse000501 2 11 1 124.674 bmse000501 2 12 1 61.085 bmse000501 2 13 1 39.617 bmse000501 2 14 1 34.365 bmse000501 2 15 1 34.265 bmse000501 2 16 1 34.240 bmse000501 2 17 1 33.073 bmse000501 2 18 1 31.943 bmse000501 2 19 1 29.708 bmse000501 2 20 1 29.672 bmse000501 2 21 1 29.613 bmse000501 2 22 1 29.531 bmse000501 2 23 1 29.472 bmse000501 2 24 1 29.375 bmse000501 2 25 1 29.275 bmse000501 2 26 1 29.161 bmse000501 2 27 1 28.967 bmse000501 2 28 1 25.004 bmse000501 2 29 1 24.952 bmse000501 2 30 1 22.714 bmse000501 2 31 1 21.751 bmse000501 2 32 1 19.276 bmse000501 2 33 1 14.141 bmse000501 2 34 1 12.774 bmse000501 2 35 1 12.750 bmse000501 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 bmse000501 _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 bmse000501 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 bmse000501 3 4 $software_4 bmse000501 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000501 3 2 bmse000501 3 3 bmse000501 3 4 bmse000501 3 5 bmse000501 3 6 bmse000501 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 1 134.935 bmse000501 3 2 1 133.185 bmse000501 3 3 1 127.296 bmse000501 3 4 1 124.281 bmse000501 3 5 1 123.044 bmse000501 3 6 1 122.007 bmse000501 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 1 134.935 1 1 1 C27 bmse000501 3 1 1 134.935 1 1 1 C26 bmse000501 3 1 1 134.935 1 1 1 C22 bmse000501 3 1 1 134.935 1 1 1 C20 bmse000501 3 1 1 134.935 1 1 1 C23 bmse000501 3 2 1 133.185 1 1 1 C27 bmse000501 3 2 1 133.185 1 1 1 C26 bmse000501 3 2 1 133.185 1 1 1 C22 bmse000501 3 2 1 133.185 1 1 1 C20 bmse000501 3 2 1 133.185 1 1 1 C23 bmse000501 3 3 1 127.296 1 1 1 C27 bmse000501 3 3 1 127.296 1 1 1 C26 bmse000501 3 3 1 127.296 1 1 1 C22 bmse000501 3 3 1 127.296 1 1 1 C20 bmse000501 3 3 1 127.296 1 1 1 C23 bmse000501 3 4 1 124.281 1 1 1 C27 bmse000501 3 4 1 124.281 1 1 1 C26 bmse000501 3 4 1 124.281 1 1 1 C22 bmse000501 3 4 1 124.281 1 1 1 C20 bmse000501 3 4 1 124.281 1 1 1 C23 bmse000501 3 5 1 123.044 1 1 1 C27 bmse000501 3 5 1 123.044 1 1 1 C26 bmse000501 3 5 1 123.044 1 1 1 C22 bmse000501 3 5 1 123.044 1 1 1 C20 bmse000501 3 5 1 123.044 1 1 1 C23 bmse000501 3 6 1 122.007 1 1 1 C28 bmse000501 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 bmse000501 _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 bmse000501 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 bmse000501 4 4 $software_4 bmse000501 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000501 4 2 bmse000501 4 3 bmse000501 4 4 bmse000501 4 5 bmse000501 4 6 bmse000501 4 7 bmse000501 4 8 bmse000501 4 9 bmse000501 4 10 bmse000501 4 11 bmse000501 4 12 bmse000501 4 13 bmse000501 4 14 bmse000501 4 15 bmse000501 4 16 bmse000501 4 17 bmse000501 4 18 bmse000501 4 19 bmse000501 4 20 bmse000501 4 21 bmse000501 4 22 bmse000501 4 23 bmse000501 4 24 bmse000501 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 1 134.935 positive bmse000501 4 2 1 133.185 positive bmse000501 4 3 1 127.296 positive bmse000501 4 4 1 124.281 positive bmse000501 4 5 1 123.044 positive bmse000501 4 6 1 122.007 positive bmse000501 4 7 1 58.417 negative bmse000501 4 8 1 36.940 negative bmse000501 4 9 1 31.690 negative bmse000501 4 10 1 30.397 negative bmse000501 4 11 1 29.265 negative bmse000501 4 12 1 27.016 negative bmse000501 4 13 1 26.939 negative bmse000501 4 14 1 26.798 negative bmse000501 4 15 1 26.700 negative bmse000501 4 16 1 26.602 negative bmse000501 4 17 1 26.482 negative bmse000501 4 18 1 26.285 positive bmse000501 4 19 1 22.336 negative bmse000501 4 20 1 20.031 negative bmse000501 4 21 1 19.068 positive bmse000501 4 22 1 16.594 negative bmse000501 4 23 1 11.464 positive bmse000501 4 24 1 10.086 positive bmse000501 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 1 134.935 1 1 1 C27 bmse000501 4 1 1 134.935 1 1 1 C26 bmse000501 4 1 1 134.935 1 1 1 C22 bmse000501 4 1 1 134.935 1 1 1 C20 bmse000501 4 1 1 134.935 1 1 1 C23 bmse000501 4 2 1 133.185 1 1 1 C27 bmse000501 4 2 1 133.185 1 1 1 C26 bmse000501 4 2 1 133.185 1 1 1 C22 bmse000501 4 2 1 133.185 1 1 1 C20 bmse000501 4 2 1 133.185 1 1 1 C23 bmse000501 4 3 1 127.296 1 1 1 C27 bmse000501 4 3 1 127.296 1 1 1 C26 bmse000501 4 3 1 127.296 1 1 1 C22 bmse000501 4 3 1 127.296 1 1 1 C20 bmse000501 4 3 1 127.296 1 1 1 C23 bmse000501 4 4 1 124.281 1 1 1 C27 bmse000501 4 4 1 124.281 1 1 1 C26 bmse000501 4 4 1 124.281 1 1 1 C22 bmse000501 4 4 1 124.281 1 1 1 C20 bmse000501 4 4 1 124.281 1 1 1 C23 bmse000501 4 5 1 123.044 1 1 1 C27 bmse000501 4 5 1 123.044 1 1 1 C26 bmse000501 4 5 1 123.044 1 1 1 C22 bmse000501 4 5 1 123.044 1 1 1 C20 bmse000501 4 5 1 123.044 1 1 1 C23 bmse000501 4 6 1 122.007 1 1 1 C28 bmse000501 4 7 1 58.417 1 1 1 C30 bmse000501 4 8 1 36.940 1 1 1 C29 bmse000501 4 8 1 36.940 1 1 1 C21 bmse000501 4 8 1 36.940 1 1 1 C34 bmse000501 4 8 1 36.940 1 1 1 C24 bmse000501 4 8 1 36.940 1 1 1 C13 bmse000501 4 8 1 36.940 1 1 1 C14 bmse000501 4 8 1 36.940 1 1 1 C12 bmse000501 4 8 1 36.940 1 1 1 C15 bmse000501 4 8 1 36.940 1 1 1 C11 bmse000501 4 8 1 36.940 1 1 1 C16 bmse000501 4 8 1 36.940 1 1 1 C10 bmse000501 4 8 1 36.940 1 1 1 C17 bmse000501 4 8 1 36.940 1 1 1 C9 bmse000501 4 8 1 36.940 1 1 1 C18 bmse000501 4 8 1 36.940 1 1 1 C8 bmse000501 4 8 1 36.940 1 1 1 C7 bmse000501 4 9 1 31.690 1 1 1 C25 bmse000501 4 10 1 30.397 1 1 1 C29 bmse000501 4 10 1 30.397 1 1 1 C21 bmse000501 4 10 1 30.397 1 1 1 C34 bmse000501 4 10 1 30.397 1 1 1 C24 bmse000501 4 10 1 30.397 1 1 1 C13 bmse000501 4 10 1 30.397 1 1 1 C14 bmse000501 4 10 1 30.397 1 1 1 C12 bmse000501 4 10 1 30.397 1 1 1 C15 bmse000501 4 10 1 30.397 1 1 1 C11 bmse000501 4 10 1 30.397 1 1 1 C16 bmse000501 4 10 1 30.397 1 1 1 C10 bmse000501 4 10 1 30.397 1 1 1 C17 bmse000501 4 10 1 30.397 1 1 1 C9 bmse000501 4 10 1 30.397 1 1 1 C18 bmse000501 4 10 1 30.397 1 1 1 C8 bmse000501 4 10 1 30.397 1 1 1 C7 bmse000501 4 11 1 29.265 1 1 1 C29 bmse000501 4 11 1 29.265 1 1 1 C21 bmse000501 4 11 1 29.265 1 1 1 C34 bmse000501 4 11 1 29.265 1 1 1 C24 bmse000501 4 11 1 29.265 1 1 1 C13 bmse000501 4 11 1 29.265 1 1 1 C14 bmse000501 4 11 1 29.265 1 1 1 C12 bmse000501 4 11 1 29.265 1 1 1 C15 bmse000501 4 11 1 29.265 1 1 1 C11 bmse000501 4 11 1 29.265 1 1 1 C16 bmse000501 4 11 1 29.265 1 1 1 C10 bmse000501 4 11 1 29.265 1 1 1 C17 bmse000501 4 11 1 29.265 1 1 1 C9 bmse000501 4 11 1 29.265 1 1 1 C18 bmse000501 4 11 1 29.265 1 1 1 C8 bmse000501 4 11 1 29.265 1 1 1 C7 bmse000501 4 12 1 27.016 1 1 1 C29 bmse000501 4 12 1 27.016 1 1 1 C21 bmse000501 4 12 1 27.016 1 1 1 C34 bmse000501 4 12 1 27.016 1 1 1 C24 bmse000501 4 12 1 27.016 1 1 1 C13 bmse000501 4 12 1 27.016 1 1 1 C14 bmse000501 4 12 1 27.016 1 1 1 C12 bmse000501 4 12 1 27.016 1 1 1 C15 bmse000501 4 12 1 27.016 1 1 1 C11 bmse000501 4 12 1 27.016 1 1 1 C16 bmse000501 4 12 1 27.016 1 1 1 C10 bmse000501 4 12 1 27.016 1 1 1 C17 bmse000501 4 12 1 27.016 1 1 1 C9 bmse000501 4 12 1 27.016 1 1 1 C18 bmse000501 4 12 1 27.016 1 1 1 C8 bmse000501 4 12 1 27.016 1 1 1 C7 bmse000501 4 13 1 26.939 1 1 1 C29 bmse000501 4 13 1 26.939 1 1 1 C21 bmse000501 4 13 1 26.939 1 1 1 C34 bmse000501 4 13 1 26.939 1 1 1 C24 bmse000501 4 13 1 26.939 1 1 1 C13 bmse000501 4 13 1 26.939 1 1 1 C14 bmse000501 4 13 1 26.939 1 1 1 C12 bmse000501 4 13 1 26.939 1 1 1 C15 bmse000501 4 13 1 26.939 1 1 1 C11 bmse000501 4 13 1 26.939 1 1 1 C16 bmse000501 4 13 1 26.939 1 1 1 C10 bmse000501 4 13 1 26.939 1 1 1 C17 bmse000501 4 13 1 26.939 1 1 1 C9 bmse000501 4 13 1 26.939 1 1 1 C18 bmse000501 4 13 1 26.939 1 1 1 C8 bmse000501 4 13 1 26.939 1 1 1 C7 bmse000501 4 14 1 26.798 1 1 1 C29 bmse000501 4 14 1 26.798 1 1 1 C21 bmse000501 4 14 1 26.798 1 1 1 C34 bmse000501 4 14 1 26.798 1 1 1 C24 bmse000501 4 14 1 26.798 1 1 1 C13 bmse000501 4 14 1 26.798 1 1 1 C14 bmse000501 4 14 1 26.798 1 1 1 C12 bmse000501 4 14 1 26.798 1 1 1 C15 bmse000501 4 14 1 26.798 1 1 1 C11 bmse000501 4 14 1 26.798 1 1 1 C16 bmse000501 4 14 1 26.798 1 1 1 C10 bmse000501 4 14 1 26.798 1 1 1 C17 bmse000501 4 14 1 26.798 1 1 1 C9 bmse000501 4 14 1 26.798 1 1 1 C18 bmse000501 4 14 1 26.798 1 1 1 C8 bmse000501 4 14 1 26.798 1 1 1 C7 bmse000501 4 15 1 26.700 1 1 1 C29 bmse000501 4 15 1 26.700 1 1 1 C21 bmse000501 4 15 1 26.700 1 1 1 C34 bmse000501 4 15 1 26.700 1 1 1 C24 bmse000501 4 15 1 26.700 1 1 1 C13 bmse000501 4 15 1 26.700 1 1 1 C14 bmse000501 4 15 1 26.700 1 1 1 C12 bmse000501 4 15 1 26.700 1 1 1 C15 bmse000501 4 15 1 26.700 1 1 1 C11 bmse000501 4 15 1 26.700 1 1 1 C16 bmse000501 4 15 1 26.700 1 1 1 C10 bmse000501 4 15 1 26.700 1 1 1 C17 bmse000501 4 15 1 26.700 1 1 1 C9 bmse000501 4 15 1 26.700 1 1 1 C18 bmse000501 4 15 1 26.700 1 1 1 C8 bmse000501 4 15 1 26.700 1 1 1 C7 bmse000501 4 16 1 26.602 1 1 1 C29 bmse000501 4 16 1 26.602 1 1 1 C21 bmse000501 4 16 1 26.602 1 1 1 C34 bmse000501 4 16 1 26.602 1 1 1 C24 bmse000501 4 16 1 26.602 1 1 1 C13 bmse000501 4 16 1 26.602 1 1 1 C14 bmse000501 4 16 1 26.602 1 1 1 C12 bmse000501 4 16 1 26.602 1 1 1 C15 bmse000501 4 16 1 26.602 1 1 1 C11 bmse000501 4 16 1 26.602 1 1 1 C16 bmse000501 4 16 1 26.602 1 1 1 C10 bmse000501 4 16 1 26.602 1 1 1 C17 bmse000501 4 16 1 26.602 1 1 1 C9 bmse000501 4 16 1 26.602 1 1 1 C18 bmse000501 4 16 1 26.602 1 1 1 C8 bmse000501 4 16 1 26.602 1 1 1 C7 bmse000501 4 17 1 26.482 1 1 1 C29 bmse000501 4 17 1 26.482 1 1 1 C21 bmse000501 4 17 1 26.482 1 1 1 C34 bmse000501 4 17 1 26.482 1 1 1 C24 bmse000501 4 17 1 26.482 1 1 1 C13 bmse000501 4 17 1 26.482 1 1 1 C14 bmse000501 4 17 1 26.482 1 1 1 C12 bmse000501 4 17 1 26.482 1 1 1 C15 bmse000501 4 17 1 26.482 1 1 1 C11 bmse000501 4 17 1 26.482 1 1 1 C16 bmse000501 4 17 1 26.482 1 1 1 C10 bmse000501 4 17 1 26.482 1 1 1 C17 bmse000501 4 17 1 26.482 1 1 1 C9 bmse000501 4 17 1 26.482 1 1 1 C18 bmse000501 4 17 1 26.482 1 1 1 C8 bmse000501 4 17 1 26.482 1 1 1 C7 bmse000501 4 18 1 26.285 1 1 1 C5 bmse000501 4 18 1 26.285 1 1 1 C6 bmse000501 4 18 1 26.285 1 1 1 C4 bmse000501 4 18 1 26.285 1 1 1 C2 bmse000501 4 18 1 26.285 1 1 1 C1 bmse000501 4 18 1 26.285 1 1 1 C3 bmse000501 4 19 1 22.336 1 1 1 C19 bmse000501 4 20 1 20.031 1 1 1 C29 bmse000501 4 20 1 20.031 1 1 1 C21 bmse000501 4 20 1 20.031 1 1 1 C34 bmse000501 4 20 1 20.031 1 1 1 C24 bmse000501 4 20 1 20.031 1 1 1 C13 bmse000501 4 20 1 20.031 1 1 1 C14 bmse000501 4 20 1 20.031 1 1 1 C12 bmse000501 4 20 1 20.031 1 1 1 C15 bmse000501 4 20 1 20.031 1 1 1 C11 bmse000501 4 20 1 20.031 1 1 1 C16 bmse000501 4 20 1 20.031 1 1 1 C10 bmse000501 4 20 1 20.031 1 1 1 C17 bmse000501 4 20 1 20.031 1 1 1 C9 bmse000501 4 20 1 20.031 1 1 1 C18 bmse000501 4 20 1 20.031 1 1 1 C8 bmse000501 4 20 1 20.031 1 1 1 C7 bmse000501 4 21 1 19.068 1 1 1 C5 bmse000501 4 21 1 19.068 1 1 1 C6 bmse000501 4 21 1 19.068 1 1 1 C4 bmse000501 4 21 1 19.068 1 1 1 C2 bmse000501 4 21 1 19.068 1 1 1 C1 bmse000501 4 21 1 19.068 1 1 1 C3 bmse000501 4 22 1 16.594 1 1 1 C29 bmse000501 4 22 1 16.594 1 1 1 C21 bmse000501 4 22 1 16.594 1 1 1 C34 bmse000501 4 22 1 16.594 1 1 1 C24 bmse000501 4 22 1 16.594 1 1 1 C13 bmse000501 4 22 1 16.594 1 1 1 C14 bmse000501 4 22 1 16.594 1 1 1 C12 bmse000501 4 22 1 16.594 1 1 1 C15 bmse000501 4 22 1 16.594 1 1 1 C11 bmse000501 4 22 1 16.594 1 1 1 C16 bmse000501 4 22 1 16.594 1 1 1 C10 bmse000501 4 22 1 16.594 1 1 1 C17 bmse000501 4 22 1 16.594 1 1 1 C9 bmse000501 4 22 1 16.594 1 1 1 C18 bmse000501 4 22 1 16.594 1 1 1 C8 bmse000501 4 22 1 16.594 1 1 1 C7 bmse000501 4 23 1 11.464 1 1 1 C5 bmse000501 4 23 1 11.464 1 1 1 C6 bmse000501 4 23 1 11.464 1 1 1 C4 bmse000501 4 23 1 11.464 1 1 1 C2 bmse000501 4 23 1 11.464 1 1 1 C1 bmse000501 4 23 1 11.464 1 1 1 C3 bmse000501 4 24 1 10.086 1 1 1 C5 bmse000501 4 24 1 10.086 1 1 1 C6 bmse000501 4 24 1 10.086 1 1 1 C4 bmse000501 4 24 1 10.086 1 1 1 C2 bmse000501 4 24 1 10.086 1 1 1 C1 bmse000501 4 24 1 10.086 1 1 1 C3 bmse000501 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 bmse000501 _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 bmse000501 5 2 C 13 'Full C' 21367.5213675214 bmse000501 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 bmse000501 5 3 $software_3 bmse000501 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000501 5 2 bmse000501 5 3 bmse000501 5 4 bmse000501 5 5 bmse000501 5 6 bmse000501 5 7 bmse000501 5 8 bmse000501 5 9 bmse000501 5 10 bmse000501 5 11 bmse000501 5 12 bmse000501 5 13 bmse000501 5 14 bmse000501 5 15 bmse000501 5 16 bmse000501 5 17 bmse000501 5 18 bmse000501 5 19 bmse000501 5 20 bmse000501 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 6.105 bmse000501 5 1 2 134.452 bmse000501 5 2 1 6.280 bmse000501 5 2 2 133.094 bmse000501 5 3 1 6.092 bmse000501 5 3 2 127.141 bmse000501 5 4 1 6.161 bmse000501 5 4 2 123.847 bmse000501 5 5 1 6.639 bmse000501 5 5 2 122.585 bmse000501 5 6 1 5.609 bmse000501 5 6 2 121.816 bmse000501 5 7 1 4.731 bmse000501 5 7 2 58.062 bmse000501 5 8 1 1.464 bmse000501 5 8 2 36.808 bmse000501 5 9 1 2.306 bmse000501 5 9 2 31.500 bmse000501 5 10 1 2.015 bmse000501 5 10 2 30.184 bmse000501 5 11 1 1.261 bmse000501 5 11 2 28.852 bmse000501 5 12 1 1.263 bmse000501 5 12 2 26.204 bmse000501 5 13 1 1.021 bmse000501 5 13 2 26.153 bmse000501 5 14 1 1.621 bmse000501 5 14 2 22.206 bmse000501 5 15 1 1.285 bmse000501 5 15 2 19.545 bmse000501 5 16 1 1.710 bmse000501 5 16 2 18.880 bmse000501 5 17 1 1.614 bmse000501 5 17 2 16.221 bmse000501 5 18 1 0.880 bmse000501 5 18 2 10.932 bmse000501 5 19 1 1.958 bmse000501 5 19 2 9.589 bmse000501 5 20 1 1.890 bmse000501 5 20 2 9.578 bmse000501 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 6.105 1 1 1 H93 ? bmse000501 5 1 1 6.105 1 1 1 H92 ? bmse000501 5 1 1 6.105 1 1 1 H86 ? bmse000501 5 1 1 6.105 1 1 1 H83 ? bmse000501 5 1 1 6.105 1 1 1 H87 ? bmse000501 5 1 2 134.452 1 1 1 C27 ? bmse000501 5 1 2 134.452 1 1 1 C26 ? bmse000501 5 1 2 134.452 1 1 1 C22 ? bmse000501 5 1 2 134.452 1 1 1 C20 ? bmse000501 5 1 2 134.452 1 1 1 C23 ? bmse000501 5 2 1 6.280 1 1 1 H93 ? bmse000501 5 2 1 6.280 1 1 1 H92 ? bmse000501 5 2 1 6.280 1 1 1 H86 ? bmse000501 5 2 1 6.280 1 1 1 H83 ? bmse000501 5 2 1 6.280 1 1 1 H87 ? bmse000501 5 2 2 133.094 1 1 1 C27 ? bmse000501 5 2 2 133.094 1 1 1 C26 ? bmse000501 5 2 2 133.094 1 1 1 C22 ? bmse000501 5 2 2 133.094 1 1 1 C20 ? bmse000501 5 2 2 133.094 1 1 1 C23 ? bmse000501 5 3 1 6.092 1 1 1 H93 ? bmse000501 5 3 1 6.092 1 1 1 H92 ? bmse000501 5 3 1 6.092 1 1 1 H86 ? bmse000501 5 3 1 6.092 1 1 1 H83 ? bmse000501 5 3 1 6.092 1 1 1 H87 ? bmse000501 5 3 2 127.141 1 1 1 C27 ? bmse000501 5 3 2 127.141 1 1 1 C26 ? bmse000501 5 3 2 127.141 1 1 1 C22 ? bmse000501 5 3 2 127.141 1 1 1 C20 ? bmse000501 5 3 2 127.141 1 1 1 C23 ? bmse000501 5 4 1 6.161 1 1 1 H93 ? bmse000501 5 4 1 6.161 1 1 1 H92 ? bmse000501 5 4 1 6.161 1 1 1 H86 ? bmse000501 5 4 1 6.161 1 1 1 H83 ? bmse000501 5 4 1 6.161 1 1 1 H87 ? bmse000501 5 4 2 123.847 1 1 1 C27 ? bmse000501 5 4 2 123.847 1 1 1 C26 ? bmse000501 5 4 2 123.847 1 1 1 C22 ? bmse000501 5 4 2 123.847 1 1 1 C20 ? bmse000501 5 4 2 123.847 1 1 1 C23 ? bmse000501 5 5 1 6.639 1 1 1 H93 ? bmse000501 5 5 1 6.639 1 1 1 H92 ? bmse000501 5 5 1 6.639 1 1 1 H86 ? bmse000501 5 5 1 6.639 1 1 1 H83 ? bmse000501 5 5 1 6.639 1 1 1 H87 ? bmse000501 5 5 2 122.585 1 1 1 C27 ? bmse000501 5 5 2 122.585 1 1 1 C26 ? bmse000501 5 5 2 122.585 1 1 1 C22 ? bmse000501 5 5 2 122.585 1 1 1 C20 ? bmse000501 5 5 2 122.585 1 1 1 C23 ? bmse000501 5 6 1 5.609 1 1 1 H94 ? bmse000501 5 6 2 121.816 1 1 1 C28 'Long range coupling with peak(s) to c36' bmse000501 5 7 1 4.731 1 1 1 H97 ? bmse000501 5 7 1 4.731 1 1 1 H98 ? bmse000501 5 7 2 58.062 1 1 1 C30 ? bmse000501 5 8 1 1.464 1 1 1 H95 ? bmse000501 5 8 1 1.464 1 1 1 H96 ? bmse000501 5 8 1 1.464 1 1 1 H84 ? bmse000501 5 8 1 1.464 1 1 1 H85 ? bmse000501 5 8 1 1.464 1 1 1 H88 ? bmse000501 5 8 1 1.464 1 1 1 H89 ? bmse000501 5 8 1 1.464 1 1 1 H69 ? bmse000501 5 8 1 1.464 1 1 1 H70 ? bmse000501 5 8 1 1.464 1 1 1 H71 ? bmse000501 5 8 1 1.464 1 1 1 H72 ? bmse000501 5 8 1 1.464 1 1 1 H67 ? bmse000501 5 8 1 1.464 1 1 1 H68 ? bmse000501 5 8 1 1.464 1 1 1 H73 ? bmse000501 5 8 1 1.464 1 1 1 H74 ? bmse000501 5 8 1 1.464 1 1 1 H65 ? bmse000501 5 8 1 1.464 1 1 1 H66 ? bmse000501 5 8 1 1.464 1 1 1 H75 ? bmse000501 5 8 1 1.464 1 1 1 H76 ? bmse000501 5 8 1 1.464 1 1 1 H63 ? bmse000501 5 8 1 1.464 1 1 1 H64 ? bmse000501 5 8 1 1.464 1 1 1 H77 ? bmse000501 5 8 1 1.464 1 1 1 H78 ? bmse000501 5 8 1 1.464 1 1 1 H61 ? bmse000501 5 8 1 1.464 1 1 1 H62 ? bmse000501 5 8 1 1.464 1 1 1 H79 ? bmse000501 5 8 1 1.464 1 1 1 H80 ? bmse000501 5 8 1 1.464 1 1 1 H59 ? bmse000501 5 8 1 1.464 1 1 1 H60 ? bmse000501 5 8 1 1.464 1 1 1 H81 ? bmse000501 5 8 1 1.464 1 1 1 H82 ? bmse000501 5 8 1 1.464 1 1 1 H57 ? bmse000501 5 8 1 1.464 1 1 1 H58 ? bmse000501 5 8 2 36.808 1 1 1 C29 ? bmse000501 5 8 2 36.808 1 1 1 C21 ? bmse000501 5 8 2 36.808 1 1 1 C34 ? bmse000501 5 8 2 36.808 1 1 1 C24 ? bmse000501 5 8 2 36.808 1 1 1 C13 ? bmse000501 5 8 2 36.808 1 1 1 C14 ? bmse000501 5 8 2 36.808 1 1 1 C12 ? bmse000501 5 8 2 36.808 1 1 1 C15 ? bmse000501 5 8 2 36.808 1 1 1 C11 ? bmse000501 5 8 2 36.808 1 1 1 C16 ? bmse000501 5 8 2 36.808 1 1 1 C10 ? bmse000501 5 8 2 36.808 1 1 1 C17 ? bmse000501 5 8 2 36.808 1 1 1 C9 ? bmse000501 5 8 2 36.808 1 1 1 C18 ? bmse000501 5 8 2 36.808 1 1 1 C8 ? bmse000501 5 8 2 36.808 1 1 1 C7 ? bmse000501 5 9 1 2.306 1 1 1 H90 ? bmse000501 5 9 1 2.306 1 1 1 H91 ? bmse000501 5 9 2 31.500 1 1 1 C25 'Long range coupling with peak(s) to c26' bmse000501 5 10 1 2.015 1 1 1 H95 ? bmse000501 5 10 1 2.015 1 1 1 H96 ? bmse000501 5 10 1 2.015 1 1 1 H84 ? bmse000501 5 10 1 2.015 1 1 1 H85 ? bmse000501 5 10 1 2.015 1 1 1 H88 ? bmse000501 5 10 1 2.015 1 1 1 H89 ? bmse000501 5 10 1 2.015 1 1 1 H69 ? bmse000501 5 10 1 2.015 1 1 1 H70 ? bmse000501 5 10 1 2.015 1 1 1 H71 ? bmse000501 5 10 1 2.015 1 1 1 H72 ? bmse000501 5 10 1 2.015 1 1 1 H67 ? bmse000501 5 10 1 2.015 1 1 1 H68 ? bmse000501 5 10 1 2.015 1 1 1 H73 ? bmse000501 5 10 1 2.015 1 1 1 H74 ? bmse000501 5 10 1 2.015 1 1 1 H65 ? bmse000501 5 10 1 2.015 1 1 1 H66 ? bmse000501 5 10 1 2.015 1 1 1 H75 ? bmse000501 5 10 1 2.015 1 1 1 H76 ? bmse000501 5 10 1 2.015 1 1 1 H63 ? bmse000501 5 10 1 2.015 1 1 1 H64 ? bmse000501 5 10 1 2.015 1 1 1 H77 ? bmse000501 5 10 1 2.015 1 1 1 H78 ? bmse000501 5 10 1 2.015 1 1 1 H61 ? bmse000501 5 10 1 2.015 1 1 1 H62 ? bmse000501 5 10 1 2.015 1 1 1 H79 ? bmse000501 5 10 1 2.015 1 1 1 H80 ? bmse000501 5 10 1 2.015 1 1 1 H59 ? bmse000501 5 10 1 2.015 1 1 1 H60 ? bmse000501 5 10 1 2.015 1 1 1 H81 ? bmse000501 5 10 1 2.015 1 1 1 H82 ? bmse000501 5 10 1 2.015 1 1 1 H57 ? bmse000501 5 10 1 2.015 1 1 1 H58 ? bmse000501 5 10 2 30.184 1 1 1 C29 ? bmse000501 5 10 2 30.184 1 1 1 C21 ? bmse000501 5 10 2 30.184 1 1 1 C34 ? bmse000501 5 10 2 30.184 1 1 1 C24 ? bmse000501 5 10 2 30.184 1 1 1 C13 ? bmse000501 5 10 2 30.184 1 1 1 C14 ? bmse000501 5 10 2 30.184 1 1 1 C12 ? bmse000501 5 10 2 30.184 1 1 1 C15 ? bmse000501 5 10 2 30.184 1 1 1 C11 ? bmse000501 5 10 2 30.184 1 1 1 C16 ? bmse000501 5 10 2 30.184 1 1 1 C10 ? bmse000501 5 10 2 30.184 1 1 1 C17 ? bmse000501 5 10 2 30.184 1 1 1 C9 ? bmse000501 5 10 2 30.184 1 1 1 C18 ? bmse000501 5 10 2 30.184 1 1 1 C8 ? bmse000501 5 10 2 30.184 1 1 1 C7 ? bmse000501 5 11 1 1.261 1 1 1 H95 ? bmse000501 5 11 1 1.261 1 1 1 H96 ? bmse000501 5 11 1 1.261 1 1 1 H84 ? bmse000501 5 11 1 1.261 1 1 1 H85 ? bmse000501 5 11 1 1.261 1 1 1 H88 ? bmse000501 5 11 1 1.261 1 1 1 H89 ? bmse000501 5 11 1 1.261 1 1 1 H69 ? bmse000501 5 11 1 1.261 1 1 1 H70 ? bmse000501 5 11 1 1.261 1 1 1 H71 ? bmse000501 5 11 1 1.261 1 1 1 H72 ? bmse000501 5 11 1 1.261 1 1 1 H67 ? bmse000501 5 11 1 1.261 1 1 1 H68 ? bmse000501 5 11 1 1.261 1 1 1 H73 ? bmse000501 5 11 1 1.261 1 1 1 H74 ? bmse000501 5 11 1 1.261 1 1 1 H65 ? bmse000501 5 11 1 1.261 1 1 1 H66 ? bmse000501 5 11 1 1.261 1 1 1 H75 ? bmse000501 5 11 1 1.261 1 1 1 H76 ? bmse000501 5 11 1 1.261 1 1 1 H63 ? bmse000501 5 11 1 1.261 1 1 1 H64 ? bmse000501 5 11 1 1.261 1 1 1 H77 ? bmse000501 5 11 1 1.261 1 1 1 H78 ? bmse000501 5 11 1 1.261 1 1 1 H61 ? bmse000501 5 11 1 1.261 1 1 1 H62 ? bmse000501 5 11 1 1.261 1 1 1 H79 ? bmse000501 5 11 1 1.261 1 1 1 H80 ? bmse000501 5 11 1 1.261 1 1 1 H59 ? bmse000501 5 11 1 1.261 1 1 1 H60 ? bmse000501 5 11 1 1.261 1 1 1 H81 ? bmse000501 5 11 1 1.261 1 1 1 H82 ? bmse000501 5 11 1 1.261 1 1 1 H57 ? bmse000501 5 11 1 1.261 1 1 1 H58 ? bmse000501 5 11 2 28.852 1 1 1 C29 ? bmse000501 5 11 2 28.852 1 1 1 C21 ? bmse000501 5 11 2 28.852 1 1 1 C34 ? bmse000501 5 11 2 28.852 1 1 1 C24 ? bmse000501 5 11 2 28.852 1 1 1 C13 ? bmse000501 5 11 2 28.852 1 1 1 C14 ? bmse000501 5 11 2 28.852 1 1 1 C12 ? bmse000501 5 11 2 28.852 1 1 1 C15 ? bmse000501 5 11 2 28.852 1 1 1 C11 ? bmse000501 5 11 2 28.852 1 1 1 C16 ? bmse000501 5 11 2 28.852 1 1 1 C10 ? bmse000501 5 11 2 28.852 1 1 1 C17 ? bmse000501 5 11 2 28.852 1 1 1 C9 ? bmse000501 5 11 2 28.852 1 1 1 C18 ? bmse000501 5 11 2 28.852 1 1 1 C8 ? bmse000501 5 11 2 28.852 1 1 1 C7 ? bmse000501 5 12 1 1.263 1 1 1 H95 ? bmse000501 5 12 1 1.263 1 1 1 H96 ? bmse000501 5 12 1 1.263 1 1 1 H84 ? bmse000501 5 12 1 1.263 1 1 1 H85 ? bmse000501 5 12 1 1.263 1 1 1 H88 ? bmse000501 5 12 1 1.263 1 1 1 H89 ? bmse000501 5 12 1 1.263 1 1 1 H69 ? bmse000501 5 12 1 1.263 1 1 1 H70 ? bmse000501 5 12 1 1.263 1 1 1 H71 ? bmse000501 5 12 1 1.263 1 1 1 H72 ? bmse000501 5 12 1 1.263 1 1 1 H67 ? bmse000501 5 12 1 1.263 1 1 1 H68 ? bmse000501 5 12 1 1.263 1 1 1 H73 ? bmse000501 5 12 1 1.263 1 1 1 H74 ? bmse000501 5 12 1 1.263 1 1 1 H65 ? bmse000501 5 12 1 1.263 1 1 1 H66 ? bmse000501 5 12 1 1.263 1 1 1 H75 ? bmse000501 5 12 1 1.263 1 1 1 H76 ? bmse000501 5 12 1 1.263 1 1 1 H63 ? bmse000501 5 12 1 1.263 1 1 1 H64 ? bmse000501 5 12 1 1.263 1 1 1 H77 ? bmse000501 5 12 1 1.263 1 1 1 H78 ? bmse000501 5 12 1 1.263 1 1 1 H61 ? bmse000501 5 12 1 1.263 1 1 1 H62 ? bmse000501 5 12 1 1.263 1 1 1 H79 ? bmse000501 5 12 1 1.263 1 1 1 H80 ? bmse000501 5 12 1 1.263 1 1 1 H59 ? bmse000501 5 12 1 1.263 1 1 1 H60 ? bmse000501 5 12 1 1.263 1 1 1 H81 ? bmse000501 5 12 1 1.263 1 1 1 H82 ? bmse000501 5 12 1 1.263 1 1 1 H57 ? bmse000501 5 12 1 1.263 1 1 1 H58 ? bmse000501 5 12 2 26.204 1 1 1 C29 ? bmse000501 5 12 2 26.204 1 1 1 C21 ? bmse000501 5 12 2 26.204 1 1 1 C34 ? bmse000501 5 12 2 26.204 1 1 1 C24 ? bmse000501 5 12 2 26.204 1 1 1 C13 ? bmse000501 5 12 2 26.204 1 1 1 C14 ? bmse000501 5 12 2 26.204 1 1 1 C12 ? bmse000501 5 12 2 26.204 1 1 1 C15 ? bmse000501 5 12 2 26.204 1 1 1 C11 ? bmse000501 5 12 2 26.204 1 1 1 C16 ? bmse000501 5 12 2 26.204 1 1 1 C10 ? bmse000501 5 12 2 26.204 1 1 1 C17 ? bmse000501 5 12 2 26.204 1 1 1 C9 ? bmse000501 5 12 2 26.204 1 1 1 C18 ? bmse000501 5 12 2 26.204 1 1 1 C8 ? bmse000501 5 12 2 26.204 1 1 1 C7 ? bmse000501 5 13 1 1.021 1 1 1 H51 ? bmse000501 5 13 1 1.021 1 1 1 H53 ? bmse000501 5 13 1 1.021 1 1 1 H52 ? bmse000501 5 13 1 1.021 1 1 1 H56 ? bmse000501 5 13 1 1.021 1 1 1 H54 ? bmse000501 5 13 1 1.021 1 1 1 H55 ? bmse000501 5 13 1 1.021 1 1 1 H49 ? bmse000501 5 13 1 1.021 1 1 1 H48 ? bmse000501 5 13 1 1.021 1 1 1 H50 ? bmse000501 5 13 1 1.021 1 1 1 H43 ? bmse000501 5 13 1 1.021 1 1 1 H42 ? bmse000501 5 13 1 1.021 1 1 1 H44 ? bmse000501 5 13 1 1.021 1 1 1 H39 ? bmse000501 5 13 1 1.021 1 1 1 H41 ? bmse000501 5 13 1 1.021 1 1 1 H40 ? bmse000501 5 13 1 1.021 1 1 1 H46 ? bmse000501 5 13 1 1.021 1 1 1 H47 ? bmse000501 5 13 1 1.021 1 1 1 H45 ? bmse000501 5 13 2 26.153 1 1 1 C5 ? bmse000501 5 13 2 26.153 1 1 1 C6 ? bmse000501 5 13 2 26.153 1 1 1 C4 ? bmse000501 5 13 2 26.153 1 1 1 C2 ? bmse000501 5 13 2 26.153 1 1 1 C1 ? bmse000501 5 13 2 26.153 1 1 1 C3 ? bmse000501 5 14 1 1.621 1 1 1 H95 ? bmse000501 5 14 1 1.621 1 1 1 H96 ? bmse000501 5 14 1 1.621 1 1 1 H84 ? bmse000501 5 14 1 1.621 1 1 1 H85 ? bmse000501 5 14 1 1.621 1 1 1 H88 ? bmse000501 5 14 1 1.621 1 1 1 H89 ? bmse000501 5 14 1 1.621 1 1 1 H69 ? bmse000501 5 14 1 1.621 1 1 1 H70 ? bmse000501 5 14 1 1.621 1 1 1 H71 ? bmse000501 5 14 1 1.621 1 1 1 H72 ? bmse000501 5 14 1 1.621 1 1 1 H67 ? bmse000501 5 14 1 1.621 1 1 1 H68 ? bmse000501 5 14 1 1.621 1 1 1 H73 ? bmse000501 5 14 1 1.621 1 1 1 H74 ? bmse000501 5 14 1 1.621 1 1 1 H65 ? bmse000501 5 14 1 1.621 1 1 1 H66 ? bmse000501 5 14 1 1.621 1 1 1 H75 ? bmse000501 5 14 1 1.621 1 1 1 H76 ? bmse000501 5 14 1 1.621 1 1 1 H63 ? bmse000501 5 14 1 1.621 1 1 1 H64 ? bmse000501 5 14 1 1.621 1 1 1 H77 ? bmse000501 5 14 1 1.621 1 1 1 H78 ? bmse000501 5 14 1 1.621 1 1 1 H61 ? bmse000501 5 14 1 1.621 1 1 1 H62 ? bmse000501 5 14 1 1.621 1 1 1 H79 ? bmse000501 5 14 1 1.621 1 1 1 H80 ? bmse000501 5 14 1 1.621 1 1 1 H59 ? bmse000501 5 14 1 1.621 1 1 1 H60 ? bmse000501 5 14 1 1.621 1 1 1 H81 ? bmse000501 5 14 1 1.621 1 1 1 H82 ? bmse000501 5 14 1 1.621 1 1 1 H57 ? bmse000501 5 14 1 1.621 1 1 1 H58 ? bmse000501 5 14 2 22.206 1 1 1 C19 ? bmse000501 5 15 1 1.285 1 1 1 H95 ? bmse000501 5 15 1 1.285 1 1 1 H96 ? bmse000501 5 15 1 1.285 1 1 1 H84 ? bmse000501 5 15 1 1.285 1 1 1 H85 ? bmse000501 5 15 1 1.285 1 1 1 H88 ? bmse000501 5 15 1 1.285 1 1 1 H89 ? bmse000501 5 15 1 1.285 1 1 1 H69 ? bmse000501 5 15 1 1.285 1 1 1 H70 ? bmse000501 5 15 1 1.285 1 1 1 H71 ? bmse000501 5 15 1 1.285 1 1 1 H72 ? bmse000501 5 15 1 1.285 1 1 1 H67 ? bmse000501 5 15 1 1.285 1 1 1 H68 ? bmse000501 5 15 1 1.285 1 1 1 H73 ? bmse000501 5 15 1 1.285 1 1 1 H74 ? bmse000501 5 15 1 1.285 1 1 1 H65 ? bmse000501 5 15 1 1.285 1 1 1 H66 ? bmse000501 5 15 1 1.285 1 1 1 H75 ? bmse000501 5 15 1 1.285 1 1 1 H76 ? bmse000501 5 15 1 1.285 1 1 1 H63 ? bmse000501 5 15 1 1.285 1 1 1 H64 ? bmse000501 5 15 1 1.285 1 1 1 H77 ? bmse000501 5 15 1 1.285 1 1 1 H78 ? bmse000501 5 15 1 1.285 1 1 1 H61 ? bmse000501 5 15 1 1.285 1 1 1 H62 ? bmse000501 5 15 1 1.285 1 1 1 H79 ? bmse000501 5 15 1 1.285 1 1 1 H80 ? bmse000501 5 15 1 1.285 1 1 1 H59 ? bmse000501 5 15 1 1.285 1 1 1 H60 ? bmse000501 5 15 1 1.285 1 1 1 H81 ? bmse000501 5 15 1 1.285 1 1 1 H82 ? bmse000501 5 15 1 1.285 1 1 1 H57 ? bmse000501 5 15 1 1.285 1 1 1 H58 ? bmse000501 5 15 2 19.545 1 1 1 C29 ? bmse000501 5 15 2 19.545 1 1 1 C21 ? bmse000501 5 15 2 19.545 1 1 1 C34 ? bmse000501 5 15 2 19.545 1 1 1 C24 ? bmse000501 5 15 2 19.545 1 1 1 C13 ? bmse000501 5 15 2 19.545 1 1 1 C14 ? bmse000501 5 15 2 19.545 1 1 1 C12 ? bmse000501 5 15 2 19.545 1 1 1 C15 ? bmse000501 5 15 2 19.545 1 1 1 C11 ? bmse000501 5 15 2 19.545 1 1 1 C16 ? bmse000501 5 15 2 19.545 1 1 1 C10 ? bmse000501 5 15 2 19.545 1 1 1 C17 ? bmse000501 5 15 2 19.545 1 1 1 C9 ? bmse000501 5 15 2 19.545 1 1 1 C18 ? bmse000501 5 15 2 19.545 1 1 1 C8 ? bmse000501 5 15 2 19.545 1 1 1 C7 ? bmse000501 5 16 1 1.710 1 1 1 H51 ? bmse000501 5 16 1 1.710 1 1 1 H53 ? bmse000501 5 16 1 1.710 1 1 1 H52 ? bmse000501 5 16 1 1.710 1 1 1 H56 ? bmse000501 5 16 1 1.710 1 1 1 H54 ? bmse000501 5 16 1 1.710 1 1 1 H55 ? bmse000501 5 16 1 1.710 1 1 1 H49 ? bmse000501 5 16 1 1.710 1 1 1 H48 ? bmse000501 5 16 1 1.710 1 1 1 H50 ? bmse000501 5 16 1 1.710 1 1 1 H43 ? bmse000501 5 16 1 1.710 1 1 1 H42 ? bmse000501 5 16 1 1.710 1 1 1 H44 ? bmse000501 5 16 1 1.710 1 1 1 H39 ? bmse000501 5 16 1 1.710 1 1 1 H41 ? bmse000501 5 16 1 1.710 1 1 1 H40 ? bmse000501 5 16 1 1.710 1 1 1 H46 ? bmse000501 5 16 1 1.710 1 1 1 H47 ? bmse000501 5 16 1 1.710 1 1 1 H45 ? bmse000501 5 16 2 18.880 1 1 1 C5 ? bmse000501 5 16 2 18.880 1 1 1 C6 ? bmse000501 5 16 2 18.880 1 1 1 C4 ? bmse000501 5 16 2 18.880 1 1 1 C2 ? bmse000501 5 16 2 18.880 1 1 1 C1 ? bmse000501 5 16 2 18.880 1 1 1 C3 ? bmse000501 5 17 1 1.614 1 1 1 H95 ? bmse000501 5 17 1 1.614 1 1 1 H96 ? bmse000501 5 17 1 1.614 1 1 1 H84 ? bmse000501 5 17 1 1.614 1 1 1 H85 ? bmse000501 5 17 1 1.614 1 1 1 H88 ? bmse000501 5 17 1 1.614 1 1 1 H89 ? bmse000501 5 17 1 1.614 1 1 1 H69 ? bmse000501 5 17 1 1.614 1 1 1 H70 ? bmse000501 5 17 1 1.614 1 1 1 H71 ? bmse000501 5 17 1 1.614 1 1 1 H72 ? bmse000501 5 17 1 1.614 1 1 1 H67 ? bmse000501 5 17 1 1.614 1 1 1 H68 ? bmse000501 5 17 1 1.614 1 1 1 H73 ? bmse000501 5 17 1 1.614 1 1 1 H74 ? bmse000501 5 17 1 1.614 1 1 1 H65 ? bmse000501 5 17 1 1.614 1 1 1 H66 ? bmse000501 5 17 1 1.614 1 1 1 H75 ? bmse000501 5 17 1 1.614 1 1 1 H76 ? bmse000501 5 17 1 1.614 1 1 1 H63 ? bmse000501 5 17 1 1.614 1 1 1 H64 ? bmse000501 5 17 1 1.614 1 1 1 H77 ? bmse000501 5 17 1 1.614 1 1 1 H78 ? bmse000501 5 17 1 1.614 1 1 1 H61 ? bmse000501 5 17 1 1.614 1 1 1 H62 ? bmse000501 5 17 1 1.614 1 1 1 H79 ? bmse000501 5 17 1 1.614 1 1 1 H80 ? bmse000501 5 17 1 1.614 1 1 1 H59 ? bmse000501 5 17 1 1.614 1 1 1 H60 ? bmse000501 5 17 1 1.614 1 1 1 H81 ? bmse000501 5 17 1 1.614 1 1 1 H82 ? bmse000501 5 17 1 1.614 1 1 1 H57 ? bmse000501 5 17 1 1.614 1 1 1 H58 ? bmse000501 5 17 2 16.221 1 1 1 C29 ? bmse000501 5 17 2 16.221 1 1 1 C21 ? bmse000501 5 17 2 16.221 1 1 1 C34 ? bmse000501 5 17 2 16.221 1 1 1 C24 ? bmse000501 5 17 2 16.221 1 1 1 C13 ? bmse000501 5 17 2 16.221 1 1 1 C14 ? bmse000501 5 17 2 16.221 1 1 1 C12 ? bmse000501 5 17 2 16.221 1 1 1 C15 ? bmse000501 5 17 2 16.221 1 1 1 C11 ? bmse000501 5 17 2 16.221 1 1 1 C16 ? bmse000501 5 17 2 16.221 1 1 1 C10 ? bmse000501 5 17 2 16.221 1 1 1 C17 ? bmse000501 5 17 2 16.221 1 1 1 C9 ? bmse000501 5 17 2 16.221 1 1 1 C18 ? bmse000501 5 17 2 16.221 1 1 1 C8 ? bmse000501 5 17 2 16.221 1 1 1 C7 ? bmse000501 5 18 1 0.880 1 1 1 H51 ? bmse000501 5 18 1 0.880 1 1 1 H53 ? bmse000501 5 18 1 0.880 1 1 1 H52 ? bmse000501 5 18 1 0.880 1 1 1 H56 ? bmse000501 5 18 1 0.880 1 1 1 H54 ? bmse000501 5 18 1 0.880 1 1 1 H55 ? bmse000501 5 18 1 0.880 1 1 1 H49 ? bmse000501 5 18 1 0.880 1 1 1 H48 ? bmse000501 5 18 1 0.880 1 1 1 H50 ? bmse000501 5 18 1 0.880 1 1 1 H43 ? bmse000501 5 18 1 0.880 1 1 1 H42 ? bmse000501 5 18 1 0.880 1 1 1 H44 ? bmse000501 5 18 1 0.880 1 1 1 H39 ? bmse000501 5 18 1 0.880 1 1 1 H41 ? bmse000501 5 18 1 0.880 1 1 1 H40 ? bmse000501 5 18 1 0.880 1 1 1 H46 ? bmse000501 5 18 1 0.880 1 1 1 H47 ? bmse000501 5 18 1 0.880 1 1 1 H45 ? bmse000501 5 18 2 10.932 1 1 1 C5 ? bmse000501 5 18 2 10.932 1 1 1 C6 ? bmse000501 5 18 2 10.932 1 1 1 C4 ? bmse000501 5 18 2 10.932 1 1 1 C2 ? bmse000501 5 18 2 10.932 1 1 1 C1 ? bmse000501 5 18 2 10.932 1 1 1 C3 ? bmse000501 5 19 1 1.958 1 1 1 H51 ? bmse000501 5 19 1 1.958 1 1 1 H53 ? bmse000501 5 19 1 1.958 1 1 1 H52 ? bmse000501 5 19 1 1.958 1 1 1 H56 ? bmse000501 5 19 1 1.958 1 1 1 H54 ? bmse000501 5 19 1 1.958 1 1 1 H55 ? bmse000501 5 19 1 1.958 1 1 1 H49 ? bmse000501 5 19 1 1.958 1 1 1 H48 ? bmse000501 5 19 1 1.958 1 1 1 H50 ? bmse000501 5 19 1 1.958 1 1 1 H43 ? bmse000501 5 19 1 1.958 1 1 1 H42 ? bmse000501 5 19 1 1.958 1 1 1 H44 ? bmse000501 5 19 1 1.958 1 1 1 H39 ? bmse000501 5 19 1 1.958 1 1 1 H41 ? bmse000501 5 19 1 1.958 1 1 1 H40 ? bmse000501 5 19 1 1.958 1 1 1 H46 ? bmse000501 5 19 1 1.958 1 1 1 H47 ? bmse000501 5 19 1 1.958 1 1 1 H45 ? bmse000501 5 19 2 9.589 1 1 1 C5 ? bmse000501 5 19 2 9.589 1 1 1 C6 ? bmse000501 5 19 2 9.589 1 1 1 C4 ? bmse000501 5 19 2 9.589 1 1 1 C2 ? bmse000501 5 19 2 9.589 1 1 1 C1 ? bmse000501 5 19 2 9.589 1 1 1 C3 ? bmse000501 5 20 1 1.890 1 1 1 H51 ? bmse000501 5 20 1 1.890 1 1 1 H53 ? bmse000501 5 20 1 1.890 1 1 1 H52 ? bmse000501 5 20 1 1.890 1 1 1 H56 ? bmse000501 5 20 1 1.890 1 1 1 H54 ? bmse000501 5 20 1 1.890 1 1 1 H55 ? bmse000501 5 20 1 1.890 1 1 1 H49 ? bmse000501 5 20 1 1.890 1 1 1 H48 ? bmse000501 5 20 1 1.890 1 1 1 H50 ? bmse000501 5 20 1 1.890 1 1 1 H43 ? bmse000501 5 20 1 1.890 1 1 1 H42 ? bmse000501 5 20 1 1.890 1 1 1 H44 ? bmse000501 5 20 1 1.890 1 1 1 H39 ? bmse000501 5 20 1 1.890 1 1 1 H41 ? bmse000501 5 20 1 1.890 1 1 1 H40 ? bmse000501 5 20 1 1.890 1 1 1 H46 ? bmse000501 5 20 1 1.890 1 1 1 H47 ? bmse000501 5 20 1 1.890 1 1 1 H45 ? bmse000501 5 20 2 9.578 1 1 1 C5 ? bmse000501 5 20 2 9.578 1 1 1 C6 ? bmse000501 5 20 2 9.578 1 1 1 C4 ? bmse000501 5 20 2 9.578 1 1 1 C2 ? bmse000501 5 20 2 9.578 1 1 1 C1 ? bmse000501 5 20 2 9.578 1 1 1 C3 ? bmse000501 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 bmse000501 _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' 6510.41666666667 bmse000501 6 2 C 13 'Full C' 28901.7341040462 bmse000501 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 bmse000501 6 3 $software_3 bmse000501 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000501 6 2 bmse000501 6 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 2.359 bmse000501 6 1 2 170.977 bmse000501 6 2 1 4.783 bmse000501 6 2 2 136.298 bmse000501 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_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 2.359 1 1 1 H90 bmse000501 6 1 1 2.359 1 1 1 H91 bmse000501 6 1 2 170.977 1 1 1 C35 bmse000501 6 2 1 4.783 1 1 1 H97 bmse000501 6 2 1 4.783 1 1 1 H98 bmse000501 6 2 2 136.298 1 1 1 C32 bmse000501 6 stop_ save_