data_bmse000627 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000627 _Entry.Title bilirubin _Entry.Version_type update _Entry.Submission_date 2009-08-17 _Entry.Accession_date 2009-08-17 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-08-17 _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/BMSE000627 _Entry.BMRB_internal_directory_name bilirubin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000627 2 Mark Anderson E. bmse000627 3 John Markley L. bmse000627 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 bmse000627 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000627 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 33 bmse000627 '1H chemical shifts' 30 bmse000627 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 . . 2009-08-17 2009-08-17 original BMRB 'Original spectra from MMC' bmse000627 2 . . 2009-10-09 2009-08-17 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000627 3 . . 2010-03-08 2009-08-17 update Author 'updated peak lists and data because of new referencing' bmse000627 4 . . 2010-11-12 2009-08-17 update BMRB 'Reset sweep widths to those found in parameter files' bmse000627 5 . . 2010-11-12 2009-08-17 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000627 6 . . 2011-01-31 2009-08-17 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000627 7 . . 2011-03-04 2009-08-17 update BMRB 'Fixed peak list ID issue' bmse000627 8 . . 2011-04-04 2009-08-17 update BMRB 'Added Provenance tag to chem_comp' bmse000627 9 . . 2011-04-11 2009-08-17 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000627 10 . . 2011-09-09 2009-08-17 update BMRB 'Brought up to date with latest Dictionary' bmse000627 11 . . 2011-09-20 2009-08-17 update BMRB 'Standardized Experiment_file data paths' bmse000627 12 . . 2011-10-14 2009-08-17 update BMRB 'Fixed erroneous data paths' bmse000627 13 . . 2011-12-14 2009-08-17 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000627 14 . . 2011-12-16 2009-08-17 update BMRB 'Standardized solvent' bmse000627 15 . . 2012-09-13 2009-08-17 update BMRB 'Added PubChem SID 111677770 to database loop' bmse000627 16 . . 2012-10-17 2009-08-17 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000627 17 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000627 18 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000627 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000627 _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. bmse000627 1 2 T. Barrett T. ? bmse000627 1 3 D. Benson D. A. bmse000627 1 4 S. Bryant S. H. bmse000627 1 5 K. Canese K. ? bmse000627 1 6 V. Chetvenin V. ? bmse000627 1 7 D. Church D. M. bmse000627 1 8 M. DiCuccio M. ? bmse000627 1 9 R. Edgar R. ? bmse000627 1 10 S. Federhen S. ? bmse000627 1 11 L. Geer L. Y. bmse000627 1 12 W. Helmberg W. ? bmse000627 1 13 Y. Kapustin Y. ? bmse000627 1 14 D. Kenton D. L. bmse000627 1 15 O. Khovayko O. ? bmse000627 1 16 D. Lipman D. J. bmse000627 1 17 T. Madden T. L. bmse000627 1 18 D. Maglott D. R. bmse000627 1 19 J. Ostell J. ? bmse000627 1 20 K. Pruitt K. D. bmse000627 1 21 G. Schuler G. D. bmse000627 1 22 L. Schriml L. M. bmse000627 1 23 E. Sequeira E. ? bmse000627 1 24 S. Sherry S. T. bmse000627 1 25 K. Sirotkin K. ? bmse000627 1 26 A. Souvorov A. ? bmse000627 1 27 G. Starchenko G. ? bmse000627 1 28 T. Suzek T. O. bmse000627 1 29 R. Tatusov R. ? bmse000627 1 30 T. Tatusova T. A. bmse000627 1 31 L. Bagner L. ? bmse000627 1 32 E. Yaschenko E. ? bmse000627 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000627 _Assembly.ID 1 _Assembly.Name bilirubin _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 bilirubin 1 $bilirubin yes native no no bmse000627 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_bilirubin _Entity.Sf_category entity _Entity.Sf_framecode bilirubin _Entity.Entry_ID bmse000627 _Entity.ID 1 _Entity.Name bilirubin _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 bmse000627 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 bmse000627 _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 $bilirubin n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000627 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 bmse000627 _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 $bilirubin 'chemical synthesis' bmse000627 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 bmse000627 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name bilirubin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000627 _Chem_comp.InChI_code InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14- _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C33 H36 N4 O6' _Chem_comp.Formula_weight 584.66214 _Chem_comp.Formula_mono_iso_wt_nat 584.263484909 _Chem_comp.Formula_mono_iso_wt_13C 617.3741945564 _Chem_comp.Formula_mono_iso_wt_15N 588.2516244818 _Chem_comp.Formula_mono_iso_wt_13C_15N 621.3623341292 _Chem_comp.Image_file_name bmse000627.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000627.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 BLA synonym bmse000627 1 Bilirubin synonym bmse000627 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/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14- ; INCHI na na bmse000627 1 InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14- INCHI ALATIS 3.003 bmse000627 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 ; 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid ; PUBCHEM_IUPAC_NAME bmse000627 1 ; 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(5-keto-4-methyl-3-vinyl-3-pyrrolin-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(5-keto-3-methyl-4-vinyl-3-pyrrolin-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propionic acid ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000627 1 ; 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000627 1 ; 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-2-pyrrolylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-2-pyrrolylidene)methyl]-1H-pyrrol-3-yl]propanoic acid ; PUBCHEM_IUPAC_CAS_NAME bmse000627 1 ; 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000627 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C bmse000627 1 isomeric CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C bmse000627 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 3.0786 -2.3833 1 bmse000627 1 O40 O 8.5004 3.8968 2 bmse000627 1 O39 O 4.6610 -3.0878 3 bmse000627 1 O41 O 7.0992 2.8787 4 bmse000627 1 O43 O 2.3222 2.2402 5 bmse000627 1 O42 O 10.7546 -4.3092 6 bmse000627 1 N34 N 6.9638 0.8553 7 bmse000627 1 N35 N 9.3625 -1.0872 8 bmse000627 1 N36 N 4.0823 1.9614 9 bmse000627 1 N37 N 10.6614 -2.5297 10 bmse000627 1 C15 C 7.6025 -0.8084 11 bmse000627 1 C28 C 6.8593 -0.1393 12 bmse000627 1 C29 C 8.5535 -0.4994 13 bmse000627 1 C22 C 5.8812 -0.3472 14 bmse000627 1 C23 C 8.8625 0.4517 15 bmse000627 1 C17 C 5.3812 0.5189 16 bmse000627 1 C18 C 9.8625 0.4517 17 bmse000627 1 C24 C 6.0503 1.2620 18 bmse000627 1 C25 C 10.1715 -0.4994 19 bmse000627 1 C9 C 5.4744 -1.2607 20 bmse000627 1 C10 C 8.2747 1.2607 21 bmse000627 1 C4 C 4.3866 0.6234 22 bmse000627 1 C5 C 10.4503 1.2607 23 bmse000627 1 C11 C 4.4799 -1.3652 24 bmse000627 1 C12 C 8.6815 2.1742 25 bmse000627 1 C13 C 5.8424 2.2402 26 bmse000627 1 C14 C 11.1226 -0.8084 27 bmse000627 1 C26 C 4.8913 2.5492 28 bmse000627 1 C27 C 11.3305 -1.7865 29 bmse000627 1 C16 C 4.5823 3.5002 30 bmse000627 1 C20 C 12.2441 -2.1933 31 bmse000627 1 C30 C 4.0732 -2.2788 32 bmse000627 1 C31 C 8.0937 2.9833 33 bmse000627 1 C19 C 12.1395 -3.1878 34 bmse000627 1 C21 C 3.5823 3.5002 35 bmse000627 1 C33 C 3.2733 2.5492 36 bmse000627 1 C32 C 11.1614 -3.3957 37 bmse000627 1 C3 C 5.1701 4.3092 38 bmse000627 1 C7 C 13.1101 -1.6933 39 bmse000627 1 C6 C 12.8827 -3.8569 40 bmse000627 1 C8 C 2.9945 4.3092 41 bmse000627 1 C1 C 13.9761 -2.1933 42 bmse000627 1 C2 C 2.0000 4.2047 43 bmse000627 1 H72 H 7.1139 -1.1901 44 bmse000627 1 H73 H 7.8935 -1.3558 45 bmse000627 1 H74 H 7.5008 1.1653 46 bmse000627 1 H75 H 9.3625 -1.7072 47 bmse000627 1 H62 H 5.4312 -1.8792 48 bmse000627 1 H63 H 6.0760 -1.4107 49 bmse000627 1 H64 H 7.7607 1.6074 50 bmse000627 1 H65 H 7.8441 0.8147 51 bmse000627 1 H52 H 4.4515 1.2400 52 bmse000627 1 H51 H 3.7700 0.6882 53 bmse000627 1 H53 H 4.3218 0.0068 54 bmse000627 1 H54 H 10.9519 0.8963 55 bmse000627 1 H56 H 10.8147 1.7623 56 bmse000627 1 H55 H 9.9487 1.6251 57 bmse000627 1 H66 H 4.5232 -0.7467 58 bmse000627 1 H67 H 3.8783 -1.2153 59 bmse000627 1 H68 H 9.1955 1.8276 60 bmse000627 1 H69 H 9.1122 2.6202 61 bmse000627 1 H70 H 6.3031 2.6550 62 bmse000627 1 H71 H 11.5834 -0.3935 63 bmse000627 1 H76 H 4.0823 1.3414 64 bmse000627 1 H77 H 10.0448 -2.4649 65 bmse000627 1 H49 H 5.6717 3.9448 66 bmse000627 1 H48 H 5.5345 4.8108 67 bmse000627 1 H50 H 4.6685 4.6737 68 bmse000627 1 H60 H 13.1101 -1.0733 69 bmse000627 1 H59 H 12.4678 -4.3177 70 bmse000627 1 H58 H 13.3434 -4.2718 71 bmse000627 1 H57 H 13.2975 -3.3962 72 bmse000627 1 H61 H 3.2467 4.8756 73 bmse000627 1 H78 H 2.8265 -2.9497 74 bmse000627 1 H79 H 9.1170 3.9616 75 bmse000627 1 H44 H 13.9761 -2.8133 76 bmse000627 1 H45 H 14.5130 -1.8833 77 bmse000627 1 H46 H 1.6356 4.7063 78 bmse000627 1 H47 H 1.7478 3.6383 79 bmse000627 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 bmse000627 1 O40 O2 BMRB bmse000627 1 O39 O3 BMRB bmse000627 1 O41 O4 BMRB bmse000627 1 O43 O5 BMRB bmse000627 1 O42 O6 BMRB bmse000627 1 N34 N7 BMRB bmse000627 1 N35 N8 BMRB bmse000627 1 N36 N9 BMRB bmse000627 1 N37 N10 BMRB bmse000627 1 C15 C11 BMRB bmse000627 1 C28 C12 BMRB bmse000627 1 C29 C13 BMRB bmse000627 1 C22 C14 BMRB bmse000627 1 C23 C15 BMRB bmse000627 1 C17 C16 BMRB bmse000627 1 C18 C17 BMRB bmse000627 1 C24 C18 BMRB bmse000627 1 C25 C19 BMRB bmse000627 1 C9 C20 BMRB bmse000627 1 C10 C21 BMRB bmse000627 1 C4 C22 BMRB bmse000627 1 C5 C23 BMRB bmse000627 1 C11 C24 BMRB bmse000627 1 C12 C25 BMRB bmse000627 1 C13 C26 BMRB bmse000627 1 C14 C27 BMRB bmse000627 1 C26 C28 BMRB bmse000627 1 C27 C29 BMRB bmse000627 1 C16 C30 BMRB bmse000627 1 C20 C31 BMRB bmse000627 1 C30 C32 BMRB bmse000627 1 C31 C33 BMRB bmse000627 1 C19 C34 BMRB bmse000627 1 C21 C35 BMRB bmse000627 1 C33 C36 BMRB bmse000627 1 C32 C37 BMRB bmse000627 1 C3 C38 BMRB bmse000627 1 C7 C39 BMRB bmse000627 1 C6 C40 BMRB bmse000627 1 C8 C41 BMRB bmse000627 1 C1 C42 BMRB bmse000627 1 C2 C43 BMRB bmse000627 1 H72 H44 BMRB bmse000627 1 H73 H45 BMRB bmse000627 1 H74 H46 BMRB bmse000627 1 H75 H47 BMRB bmse000627 1 H62 H48 BMRB bmse000627 1 H63 H49 BMRB bmse000627 1 H64 H50 BMRB bmse000627 1 H65 H51 BMRB bmse000627 1 H52 H52 BMRB bmse000627 1 H51 H53 BMRB bmse000627 1 H53 H54 BMRB bmse000627 1 H54 H55 BMRB bmse000627 1 H56 H56 BMRB bmse000627 1 H55 H57 BMRB bmse000627 1 H66 H58 BMRB bmse000627 1 H67 H59 BMRB bmse000627 1 H68 H60 BMRB bmse000627 1 H69 H61 BMRB bmse000627 1 H70 H62 BMRB bmse000627 1 H71 H63 BMRB bmse000627 1 H76 H64 BMRB bmse000627 1 H77 H65 BMRB bmse000627 1 H49 H66 BMRB bmse000627 1 H48 H67 BMRB bmse000627 1 H50 H68 BMRB bmse000627 1 H60 H69 BMRB bmse000627 1 H59 H70 BMRB bmse000627 1 H58 H71 BMRB bmse000627 1 H57 H72 BMRB bmse000627 1 H61 H73 BMRB bmse000627 1 H78 H74 BMRB bmse000627 1 H79 H75 BMRB bmse000627 1 H44 H76 BMRB bmse000627 1 H45 H77 BMRB bmse000627 1 H46 H78 BMRB bmse000627 1 H47 H79 BMRB bmse000627 1 O38 O38 ALATIS bmse000627 1 O40 O40 ALATIS bmse000627 1 O39 O39 ALATIS bmse000627 1 O41 O41 ALATIS bmse000627 1 O43 O43 ALATIS bmse000627 1 O42 O42 ALATIS bmse000627 1 N34 N34 ALATIS bmse000627 1 N35 N35 ALATIS bmse000627 1 N36 N36 ALATIS bmse000627 1 N37 N37 ALATIS bmse000627 1 C15 C15 ALATIS bmse000627 1 C28 C28 ALATIS bmse000627 1 C29 C29 ALATIS bmse000627 1 C22 C22 ALATIS bmse000627 1 C23 C23 ALATIS bmse000627 1 C17 C17 ALATIS bmse000627 1 C18 C18 ALATIS bmse000627 1 C24 C24 ALATIS bmse000627 1 C25 C25 ALATIS bmse000627 1 C9 C9 ALATIS bmse000627 1 C10 C10 ALATIS bmse000627 1 C4 C4 ALATIS bmse000627 1 C5 C5 ALATIS bmse000627 1 C11 C11 ALATIS bmse000627 1 C12 C12 ALATIS bmse000627 1 C13 C13 ALATIS bmse000627 1 C14 C14 ALATIS bmse000627 1 C26 C26 ALATIS bmse000627 1 C27 C27 ALATIS bmse000627 1 C16 C16 ALATIS bmse000627 1 C20 C20 ALATIS bmse000627 1 C30 C30 ALATIS bmse000627 1 C31 C31 ALATIS bmse000627 1 C19 C19 ALATIS bmse000627 1 C21 C21 ALATIS bmse000627 1 C33 C33 ALATIS bmse000627 1 C32 C32 ALATIS bmse000627 1 C3 C3 ALATIS bmse000627 1 C7 C7 ALATIS bmse000627 1 C6 C6 ALATIS bmse000627 1 C8 C8 ALATIS bmse000627 1 C1 C1 ALATIS bmse000627 1 C2 C2 ALATIS bmse000627 1 H72 H72 ALATIS bmse000627 1 H73 H73 ALATIS bmse000627 1 H74 H74 ALATIS bmse000627 1 H75 H75 ALATIS bmse000627 1 H62 H62 ALATIS bmse000627 1 H63 H63 ALATIS bmse000627 1 H64 H64 ALATIS bmse000627 1 H65 H65 ALATIS bmse000627 1 H52 H52 ALATIS bmse000627 1 H51 H51 ALATIS bmse000627 1 H53 H53 ALATIS bmse000627 1 H54 H54 ALATIS bmse000627 1 H56 H56 ALATIS bmse000627 1 H55 H55 ALATIS bmse000627 1 H66 H66 ALATIS bmse000627 1 H67 H67 ALATIS bmse000627 1 H68 H68 ALATIS bmse000627 1 H69 H69 ALATIS bmse000627 1 H70 H70 ALATIS bmse000627 1 H71 H71 ALATIS bmse000627 1 H76 H76 ALATIS bmse000627 1 H77 H77 ALATIS bmse000627 1 H49 H49 ALATIS bmse000627 1 H48 H48 ALATIS bmse000627 1 H50 H50 ALATIS bmse000627 1 H60 H60 ALATIS bmse000627 1 H59 H59 ALATIS bmse000627 1 H58 H58 ALATIS bmse000627 1 H57 H57 ALATIS bmse000627 1 H61 H61 ALATIS bmse000627 1 H78 H78 ALATIS bmse000627 1 H79 H79 ALATIS bmse000627 1 H44 H44 ALATIS bmse000627 1 H45 H45 ALATIS bmse000627 1 H46 H46 ALATIS bmse000627 1 H47 H47 ALATIS bmse000627 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 C30 bmse000627 1 2 covalent SING O38 H78 bmse000627 1 3 covalent SING O40 C31 bmse000627 1 4 covalent SING O40 H79 bmse000627 1 5 covalent DOUB O39 C30 bmse000627 1 6 covalent DOUB O41 C31 bmse000627 1 7 covalent DOUB O43 C33 bmse000627 1 8 covalent DOUB O42 C32 bmse000627 1 9 covalent SING N34 C28 bmse000627 1 10 covalent SING N34 C24 bmse000627 1 11 covalent SING N34 H74 bmse000627 1 12 covalent SING N35 C29 bmse000627 1 13 covalent SING N35 C25 bmse000627 1 14 covalent SING N35 H75 bmse000627 1 15 covalent SING N36 C26 bmse000627 1 16 covalent SING N36 C33 bmse000627 1 17 covalent SING N36 H76 bmse000627 1 18 covalent SING N37 C27 bmse000627 1 19 covalent SING N37 C32 bmse000627 1 20 covalent SING N37 H77 bmse000627 1 21 covalent SING C15 C28 bmse000627 1 22 covalent SING C15 C29 bmse000627 1 23 covalent SING C15 H72 bmse000627 1 24 covalent SING C15 H73 bmse000627 1 25 covalent DOUB C28 C22 bmse000627 1 26 covalent DOUB C29 C23 bmse000627 1 27 covalent SING C22 C17 bmse000627 1 28 covalent SING C22 C9 bmse000627 1 29 covalent SING C23 C18 bmse000627 1 30 covalent SING C23 C10 bmse000627 1 31 covalent DOUB C17 C24 bmse000627 1 32 covalent SING C17 C4 bmse000627 1 33 covalent DOUB C18 C25 bmse000627 1 34 covalent SING C18 C5 bmse000627 1 35 covalent SING C24 C13 bmse000627 1 36 covalent SING C25 C14 bmse000627 1 37 covalent SING C9 C11 bmse000627 1 38 covalent SING C9 H62 bmse000627 1 39 covalent SING C9 H63 bmse000627 1 40 covalent SING C10 C12 bmse000627 1 41 covalent SING C10 H64 bmse000627 1 42 covalent SING C10 H65 bmse000627 1 43 covalent SING C4 H52 bmse000627 1 44 covalent SING C4 H51 bmse000627 1 45 covalent SING C4 H53 bmse000627 1 46 covalent SING C5 H54 bmse000627 1 47 covalent SING C5 H56 bmse000627 1 48 covalent SING C5 H55 bmse000627 1 49 covalent SING C11 C30 bmse000627 1 50 covalent SING C11 H66 bmse000627 1 51 covalent SING C11 H67 bmse000627 1 52 covalent SING C12 C31 bmse000627 1 53 covalent SING C12 H68 bmse000627 1 54 covalent SING C12 H69 bmse000627 1 55 covalent DOUB C13 C26 bmse000627 1 56 covalent SING C13 H70 bmse000627 1 57 covalent DOUB C14 C27 bmse000627 1 58 covalent SING C14 H71 bmse000627 1 59 covalent SING C26 C16 bmse000627 1 60 covalent SING C27 C20 bmse000627 1 61 covalent DOUB C16 C21 bmse000627 1 62 covalent SING C16 C3 bmse000627 1 63 covalent DOUB C20 C19 bmse000627 1 64 covalent SING C20 C7 bmse000627 1 65 covalent SING C19 C32 bmse000627 1 66 covalent SING C19 C6 bmse000627 1 67 covalent SING C21 C33 bmse000627 1 68 covalent SING C21 C8 bmse000627 1 69 covalent SING C3 H49 bmse000627 1 70 covalent SING C3 H48 bmse000627 1 71 covalent SING C3 H50 bmse000627 1 72 covalent DOUB C7 C1 bmse000627 1 73 covalent SING C7 H60 bmse000627 1 74 covalent SING C6 H59 bmse000627 1 75 covalent SING C6 H58 bmse000627 1 76 covalent SING C6 H57 bmse000627 1 77 covalent DOUB C8 C2 bmse000627 1 78 covalent SING C8 H61 bmse000627 1 79 covalent SING C1 H44 bmse000627 1 80 covalent SING C1 H45 bmse000627 1 81 covalent SING C2 H46 bmse000627 1 82 covalent SING C2 H47 bmse000627 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 111677770 sid bilirubin 'matching entry' bmse000627 1 no PubChem 5280352 cid bilirubin 'matching entry' bmse000627 1 no PubChem 50096483 sid bilirubin 'matching entry' bmse000627 1 no PubChem 24891751 sid bilirubin 'matching entry' bmse000627 1 no PubChem 3769 sid bilirubin 'matching entry' bmse000627 1 no 'CAS Registry' 635-65-4 'registry number' bilirubin 'matching entry' bmse000627 1 no Sigma-Aldrich B4126_SIGMA ? bilirubin 'matching entry' bmse000627 1 no MMDB 65823.5 ? bilirubin 'matching entry' bmse000627 1 no KEGG C00486 'compound ID' bilirubin 'matching entry' bmse000627 1 yes MMCD cq_00341 ? bilirubin 'matching entry' bmse000627 1 yes MDL MFCD00005499 ? bilirubin 'matching entry' bmse000627 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 bmse000627 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000627 _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 bilirubin 'natural abundance' 1 $bilirubin Solute Saturated 1 Sigma bilirubin n/a bmse000627 1 2 DMSO '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000627 1 3 TMS ? 1 ? Reference 0.01 % ? ? ? bmse000627 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 bmse000627 _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 bmse000627 1 temperature 298 K bmse000627 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000627 _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' bmse000627 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000627 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000627 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000627 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000627 2 Processing bmse000627 2 'Data analysis' bmse000627 2 'Peak picking' bmse000627 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000627 _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' bmse000627 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000627 3 'Peak picking' bmse000627 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000627 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000627 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000627 4 'Peak picking' bmse000627 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 bmse000627 _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 bmse000627 _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 bmse000627 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000627 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000627 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000627 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000627 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000627 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000627 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000627 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' bmse000627 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000627 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000627 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000627 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000627 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000627 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000627 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000627 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000627 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000627 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000627 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000627 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000627 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000627 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000627 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000627 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 bmse000627 _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 bmse000627 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000627 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 bmse000627 _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 bmse000627 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000627 1 3 '1D 13C' 1 $sample_1 bmse000627 1 4 '1D DEPT90' 1 $sample_1 bmse000627 1 5 '1D DEPT135' 1 $sample_1 bmse000627 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000627 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000627 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000627 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 bmse000627 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 C15 C 13 24.117 1 C11 bmse000627 1 2 1 1 1 C28 C 13 131.965 1 C12 bmse000627 1 3 1 1 1 C29 C 13 131.207 1 C13 bmse000627 1 4 1 1 1 C22 C 13 124.617 4 C14 bmse000627 1 5 1 1 1 C23 C 13 123.949 4 C15 bmse000627 1 6 1 1 1 C17 C 13 120.261 1 C16 bmse000627 1 7 1 1 1 C18 C 13 120.047 1 C17 bmse000627 1 8 1 1 1 C24 C 13 128.669 1 C18 bmse000627 1 9 1 1 1 C25 C 13 127.920 1 C19 bmse000627 1 10 1 1 1 C9 C 13 19.719 1 C20 bmse000627 1 11 1 1 1 C10 C 13 19.719 1 C21 bmse000627 1 12 1 1 1 C4 C 13 9.751 4 C22 bmse000627 1 13 1 1 1 C5 C 13 9.732 4 C23 bmse000627 1 14 1 1 1 C11 C 13 34.694 1 C24 bmse000627 1 15 1 1 1 C12 C 13 34.648 1 C25 bmse000627 1 16 1 1 1 C13 C 13 100.525 1 C26 bmse000627 1 17 1 1 1 C14 C 13 99.618 1 C27 bmse000627 1 18 1 1 1 C26 C 13 123.702 4 C28 bmse000627 1 19 1 1 1 C27 C 13 122.845 4 C29 bmse000627 1 20 1 1 1 C16 C 13 122.707 4 C30 bmse000627 1 21 1 1 1 C20 C 13 142.458 1 C31 bmse000627 1 22 1 1 1 C30 C 13 174.446 1 C32 bmse000627 1 23 1 1 1 C31 C 13 174.433 1 C33 bmse000627 1 24 1 1 1 C19 C 13 124.617 4 C34 bmse000627 1 25 1 1 1 C21 C 13 140.855 1 C35 bmse000627 1 26 1 1 1 C33 C 13 171.814 1 C36 bmse000627 1 27 1 1 1 C32 C 13 170.879 1 C37 bmse000627 1 28 1 1 1 C3 C 13 9.638 4 C38 bmse000627 1 29 1 1 1 C7 C 13 127.867 1 C39 bmse000627 1 30 1 1 1 C6 C 13 9.620 4 C40 bmse000627 1 31 1 1 1 C8 C 13 127.576 1 C41 bmse000627 1 32 1 1 1 C1 C 13 122.545 1 C42 bmse000627 1 33 1 1 1 C2 C 13 117.585 1 C43 bmse000627 1 34 1 1 1 H72 H 1 3.990 1 H44 bmse000627 1 35 1 1 1 H73 H 1 3.990 1 H45 bmse000627 1 36 1 1 1 H62 H 1 2.423 1 H48 bmse000627 1 37 1 1 1 H63 H 1 2.423 1 H49 bmse000627 1 38 1 1 1 H64 H 1 2.423 1 H50 bmse000627 1 39 1 1 1 H65 H 1 2.423 1 H51 bmse000627 1 40 1 1 1 H52 H 1 2.163 4 H52 bmse000627 1 41 1 1 1 H51 H 1 2.033 4 H53 bmse000627 1 42 1 1 1 H53 H 1 1.999 4 H54 bmse000627 1 43 1 1 1 H54 H 1 1.933 4 H55 bmse000627 1 44 1 1 1 H56 H 1 2.163 4 H56 bmse000627 1 45 1 1 1 H55 H 1 2.033 4 H57 bmse000627 1 46 1 1 1 H66 H 1 1.933 4 H58 bmse000627 1 47 1 1 1 H67 H 1 1.933 4 H59 bmse000627 1 48 1 1 1 H68 H 1 1.933 4 H60 bmse000627 1 49 1 1 1 H69 H 1 1.933 4 H61 bmse000627 1 50 1 1 1 H70 H 1 6.092 1 H62 bmse000627 1 51 1 1 1 H71 H 1 6.092 1 H63 bmse000627 1 52 1 1 1 H49 H 1 1.999 4 H66 bmse000627 1 53 1 1 1 H48 H 1 1.933 4 H67 bmse000627 1 54 1 1 1 H50 H 1 2.163 4 H68 bmse000627 1 55 1 1 1 H60 H 1 6.823 1 H69 bmse000627 1 56 1 1 1 H59 H 1 2.033 4 H70 bmse000627 1 57 1 1 1 H58 H 1 1.999 4 H71 bmse000627 1 58 1 1 1 H57 H 1 1.933 4 H72 bmse000627 1 59 1 1 1 H61 H 1 6.581 1 H73 bmse000627 1 60 1 1 1 H44 H 1 6.211 4 H76 bmse000627 1 61 1 1 1 H45 H 1 5.629 4 H77 bmse000627 1 62 1 1 1 H46 H 1 5.297 4 H78 bmse000627 1 63 1 1 1 H47 H 1 6.211 4 H79 bmse000627 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 bmse000627 1 1 3 bmse000627 1 2 4 bmse000627 1 2 5 bmse000627 1 2 18 bmse000627 1 2 19 bmse000627 1 2 20 bmse000627 1 2 24 bmse000627 1 3 6 bmse000627 1 3 7 bmse000627 1 4 8 bmse000627 1 4 9 bmse000627 1 5 12 bmse000627 1 5 13 bmse000627 1 5 28 bmse000627 1 5 30 bmse000627 1 6 14 bmse000627 1 6 15 bmse000627 1 7 16 bmse000627 1 7 17 bmse000627 1 8 21 bmse000627 1 8 25 bmse000627 1 9 22 bmse000627 1 9 23 bmse000627 1 10 26 bmse000627 1 10 27 bmse000627 1 11 29 bmse000627 1 11 31 bmse000627 1 12 32 bmse000627 1 12 33 bmse000627 1 13 40 bmse000627 1 13 41 bmse000627 1 13 42 bmse000627 1 13 43 bmse000627 1 13 44 bmse000627 1 13 45 bmse000627 1 13 52 bmse000627 1 13 53 bmse000627 1 13 54 bmse000627 1 13 56 bmse000627 1 13 57 bmse000627 1 13 58 bmse000627 1 14 50 bmse000627 1 14 51 bmse000627 1 15 55 bmse000627 1 15 59 bmse000627 1 16 60 bmse000627 1 16 61 bmse000627 1 16 62 bmse000627 1 16 63 bmse000627 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 bmse000627 _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 bmse000627 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 bmse000627 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000627 1 2 bmse000627 1 3 bmse000627 1 4 bmse000627 1 5 bmse000627 1 6 bmse000627 1 7 bmse000627 1 8 bmse000627 1 9 bmse000627 1 10 bmse000627 1 11 bmse000627 1 12 bmse000627 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 integration bmse000627 1 2 1 integration bmse000627 1 3 1 integration bmse000627 1 4 2 integration bmse000627 1 5 2 integration bmse000627 1 6 1 integration bmse000627 1 7 2 integration bmse000627 1 8 4 integration bmse000627 1 9 3 integration bmse000627 1 10 3 integration bmse000627 1 11 3 integration bmse000627 1 12 7 integration bmse000627 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 6.823 dd bmse000627 1 2 1 6.581 dd bmse000627 1 3 1 6.211 dd bmse000627 1 4 1 6.092 s bmse000627 1 5 1 5.629 m bmse000627 1 6 1 5.297 dd bmse000627 1 7 1 3.990 s bmse000627 1 8 1 2.423 m bmse000627 1 9 1 2.163 s bmse000627 1 10 1 2.033 s bmse000627 1 11 1 1.999 s bmse000627 1 12 1 1.933 m bmse000627 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 6.823 1 1 1 H60 bmse000627 1 1 1 6.823 1 1 1 H61 bmse000627 1 2 1 6.581 1 1 1 H60 bmse000627 1 2 1 6.581 1 1 1 H61 bmse000627 1 3 1 6.211 1 1 1 H47 bmse000627 1 4 1 6.092 1 1 1 H70 bmse000627 1 4 1 6.092 1 1 1 H71 bmse000627 1 5 1 5.629 1 1 1 H44 bmse000627 1 5 1 5.629 1 1 1 H45 bmse000627 1 5 1 5.629 1 1 1 H46 bmse000627 1 5 1 5.629 1 1 1 H47 bmse000627 1 6 1 5.297 1 1 1 H44 bmse000627 1 6 1 5.297 1 1 1 H45 bmse000627 1 6 1 5.297 1 1 1 H46 bmse000627 1 6 1 5.297 1 1 1 H47 bmse000627 1 7 1 3.990 1 1 1 H72 bmse000627 1 7 1 3.990 1 1 1 H73 bmse000627 1 8 1 2.423 1 1 1 H62 bmse000627 1 8 1 2.423 1 1 1 H63 bmse000627 1 8 1 2.423 1 1 1 H64 bmse000627 1 8 1 2.423 1 1 1 H65 bmse000627 1 9 1 2.163 1 1 1 H52 bmse000627 1 9 1 2.163 1 1 1 H51 bmse000627 1 9 1 2.163 1 1 1 H53 bmse000627 1 9 1 2.163 1 1 1 H54 bmse000627 1 9 1 2.163 1 1 1 H56 bmse000627 1 9 1 2.163 1 1 1 H55 bmse000627 1 9 1 2.163 1 1 1 H49 bmse000627 1 9 1 2.163 1 1 1 H48 bmse000627 1 9 1 2.163 1 1 1 H50 bmse000627 1 9 1 2.163 1 1 1 H59 bmse000627 1 9 1 2.163 1 1 1 H58 bmse000627 1 9 1 2.163 1 1 1 H57 bmse000627 1 10 1 2.033 1 1 1 H52 bmse000627 1 10 1 2.033 1 1 1 H51 bmse000627 1 10 1 2.033 1 1 1 H53 bmse000627 1 10 1 2.033 1 1 1 H54 bmse000627 1 10 1 2.033 1 1 1 H56 bmse000627 1 10 1 2.033 1 1 1 H55 bmse000627 1 10 1 2.033 1 1 1 H49 bmse000627 1 10 1 2.033 1 1 1 H48 bmse000627 1 10 1 2.033 1 1 1 H50 bmse000627 1 10 1 2.033 1 1 1 H59 bmse000627 1 10 1 2.033 1 1 1 H58 bmse000627 1 10 1 2.033 1 1 1 H57 bmse000627 1 11 1 1.999 1 1 1 H52 bmse000627 1 11 1 1.999 1 1 1 H51 bmse000627 1 11 1 1.999 1 1 1 H53 bmse000627 1 11 1 1.999 1 1 1 H54 bmse000627 1 11 1 1.999 1 1 1 H56 bmse000627 1 11 1 1.999 1 1 1 H55 bmse000627 1 11 1 1.999 1 1 1 H49 bmse000627 1 11 1 1.999 1 1 1 H48 bmse000627 1 11 1 1.999 1 1 1 H50 bmse000627 1 11 1 1.999 1 1 1 H59 bmse000627 1 11 1 1.999 1 1 1 H58 bmse000627 1 11 1 1.999 1 1 1 H57 bmse000627 1 12 1 1.933 1 1 1 H52 bmse000627 1 12 1 1.933 1 1 1 H51 bmse000627 1 12 1 1.933 1 1 1 H53 bmse000627 1 12 1 1.933 1 1 1 H54 bmse000627 1 12 1 1.933 1 1 1 H56 bmse000627 1 12 1 1.933 1 1 1 H55 bmse000627 1 12 1 1.933 1 1 1 H49 bmse000627 1 12 1 1.933 1 1 1 H48 bmse000627 1 12 1 1.933 1 1 1 H50 bmse000627 1 12 1 1.933 1 1 1 H59 bmse000627 1 12 1 1.933 1 1 1 H58 bmse000627 1 12 1 1.933 1 1 1 H57 bmse000627 1 12 1 1.933 1 1 1 H66 bmse000627 1 12 1 1.933 1 1 1 H67 bmse000627 1 12 1 1.933 1 1 1 H68 bmse000627 1 12 1 1.933 1 1 1 H69 bmse000627 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000627 1 2 bmse000627 1 3 bmse000627 1 4 bmse000627 1 5 bmse000627 1 6 bmse000627 1 7 bmse000627 1 8 bmse000627 1 9 bmse000627 1 10 bmse000627 1 11 bmse000627 1 12 bmse000627 1 13 bmse000627 1 14 bmse000627 1 15 bmse000627 1 16 bmse000627 1 17 bmse000627 1 18 bmse000627 1 19 bmse000627 1 20 bmse000627 1 21 bmse000627 1 22 bmse000627 1 23 bmse000627 1 24 bmse000627 1 25 bmse000627 1 26 bmse000627 1 27 bmse000627 1 28 bmse000627 1 29 bmse000627 1 30 bmse000627 1 31 bmse000627 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 7.118 Height bmse000627 1 2 7.704 Height bmse000627 1 3 7.659 Height bmse000627 1 4 7.873 Height bmse000627 1 5 7.493 Height bmse000627 1 6 8.418 Height bmse000627 1 7 9.616 Height bmse000627 1 8 9.741 Height bmse000627 1 9 11.752 Height bmse000627 1 10 11.695 Height bmse000627 1 11 9.900 Height bmse000627 1 12 9.919 Height bmse000627 1 13 60.561 Height bmse000627 1 14 19.969 Height bmse000627 1 15 20.702 Height bmse000627 1 16 14.433 Height bmse000627 1 17 13.275 Height bmse000627 1 18 11.282 Height bmse000627 1 19 10.123 Height bmse000627 1 20 9.940 Height bmse000627 1 21 10.463 Height bmse000627 1 22 40.102 Height bmse000627 1 23 22.644 Height bmse000627 1 24 34.956 Height bmse000627 1 25 24.965 Height bmse000627 1 26 93.732 Height bmse000627 1 27 98.460 Height bmse000627 1 28 98.462 Height bmse000627 1 29 31.312 Height bmse000627 1 30 49.477 Height bmse000627 1 31 100.874 Height bmse000627 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 6.853 bmse000627 1 2 1 6.828 bmse000627 1 3 1 6.818 bmse000627 1 4 1 6.793 bmse000627 1 5 1 6.610 bmse000627 1 6 1 6.587 bmse000627 1 7 1 6.575 bmse000627 1 8 1 6.552 bmse000627 1 9 1 6.231 bmse000627 1 10 1 6.225 bmse000627 1 11 1 6.196 bmse000627 1 12 1 6.190 bmse000627 1 13 1 6.091 bmse000627 1 14 1 5.652 bmse000627 1 15 1 5.649 bmse000627 1 16 1 5.629 bmse000627 1 17 1 5.613 bmse000627 1 18 1 5.311 bmse000627 1 19 1 5.307 bmse000627 1 20 1 5.288 bmse000627 1 21 1 5.283 bmse000627 1 22 1 3.988 bmse000627 1 23 1 2.436 bmse000627 1 24 1 2.424 bmse000627 1 25 1 2.411 bmse000627 1 26 1 2.163 bmse000627 1 27 1 2.033 bmse000627 1 28 1 2.000 bmse000627 1 29 1 1.950 bmse000627 1 30 1 1.932 bmse000627 1 31 1 1.922 bmse000627 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 bmse000627 _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 bmse000627 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 bmse000627 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000627 2 2 bmse000627 2 3 bmse000627 2 4 bmse000627 2 5 bmse000627 2 6 bmse000627 2 7 bmse000627 2 8 bmse000627 2 9 bmse000627 2 10 bmse000627 2 11 bmse000627 2 12 bmse000627 2 13 bmse000627 2 14 bmse000627 2 15 bmse000627 2 16 bmse000627 2 17 bmse000627 2 18 bmse000627 2 19 bmse000627 2 20 bmse000627 2 21 bmse000627 2 22 bmse000627 2 23 bmse000627 2 24 bmse000627 2 25 bmse000627 2 26 bmse000627 2 27 bmse000627 2 28 bmse000627 2 29 bmse000627 2 30 bmse000627 2 31 bmse000627 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 1 174.446 s bmse000627 2 2 1 174.433 s bmse000627 2 3 1 171.814 s bmse000627 2 4 1 170.879 s bmse000627 2 5 1 142.458 s bmse000627 2 6 1 140.855 s bmse000627 2 7 1 131.965 s bmse000627 2 8 1 131.207 s bmse000627 2 9 1 128.669 s bmse000627 2 10 1 127.920 s bmse000627 2 11 1 127.867 s bmse000627 2 12 1 127.576 s bmse000627 2 13 1 124.617 s bmse000627 2 14 1 123.949 s bmse000627 2 15 1 123.702 s bmse000627 2 16 1 122.845 s bmse000627 2 17 1 122.707 s bmse000627 2 18 1 122.545 s bmse000627 2 19 1 120.261 s bmse000627 2 20 1 120.047 s bmse000627 2 21 1 100.525 s bmse000627 2 22 1 99.618 s bmse000627 2 23 1 34.694 s bmse000627 2 24 1 34.648 s bmse000627 2 25 1 24.117 s bmse000627 2 26 1 19.719 s bmse000627 2 27 1 9.751 s bmse000627 2 28 1 9.732 s bmse000627 2 29 1 9.638 s bmse000627 2 30 1 9.620 s bmse000627 2 31 1 117.592 s bmse000627 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 1 174.446 1 1 1 C30 bmse000627 2 1 1 174.446 1 1 1 C31 bmse000627 2 2 1 174.433 1 1 1 C30 bmse000627 2 2 1 174.433 1 1 1 C31 bmse000627 2 3 1 171.814 1 1 1 C33 bmse000627 2 3 1 171.814 1 1 1 C32 bmse000627 2 4 1 170.879 1 1 1 C33 bmse000627 2 4 1 170.879 1 1 1 C32 bmse000627 2 5 1 142.458 1 1 1 C20 bmse000627 2 5 1 142.458 1 1 1 C21 bmse000627 2 6 1 140.855 1 1 1 C20 bmse000627 2 6 1 140.855 1 1 1 C21 bmse000627 2 7 1 131.965 1 1 1 C28 bmse000627 2 7 1 131.965 1 1 1 C29 bmse000627 2 8 1 131.207 1 1 1 C28 bmse000627 2 8 1 131.207 1 1 1 C29 bmse000627 2 9 1 128.669 1 1 1 C24 bmse000627 2 9 1 128.669 1 1 1 C25 bmse000627 2 10 1 127.920 1 1 1 C24 bmse000627 2 10 1 127.920 1 1 1 C25 bmse000627 2 11 1 127.867 1 1 1 C8 bmse000627 2 11 1 127.867 1 1 1 C7 bmse000627 2 12 1 127.576 1 1 1 C8 bmse000627 2 12 1 127.576 1 1 1 C7 bmse000627 2 13 1 124.617 1 1 1 C22 bmse000627 2 13 1 124.617 1 1 1 C23 bmse000627 2 13 1 124.617 1 1 1 C26 bmse000627 2 13 1 124.617 1 1 1 C27 bmse000627 2 13 1 124.617 1 1 1 C16 bmse000627 2 13 1 124.617 1 1 1 C19 bmse000627 2 14 1 123.949 1 1 1 C22 bmse000627 2 14 1 123.949 1 1 1 C23 bmse000627 2 14 1 123.949 1 1 1 C26 bmse000627 2 14 1 123.949 1 1 1 C27 bmse000627 2 14 1 123.949 1 1 1 C16 bmse000627 2 14 1 123.949 1 1 1 C19 bmse000627 2 15 1 123.702 1 1 1 C22 bmse000627 2 15 1 123.702 1 1 1 C23 bmse000627 2 15 1 123.702 1 1 1 C26 bmse000627 2 15 1 123.702 1 1 1 C27 bmse000627 2 15 1 123.702 1 1 1 C16 bmse000627 2 15 1 123.702 1 1 1 C19 bmse000627 2 16 1 122.845 1 1 1 C22 bmse000627 2 16 1 122.845 1 1 1 C23 bmse000627 2 16 1 122.845 1 1 1 C26 bmse000627 2 16 1 122.845 1 1 1 C27 bmse000627 2 16 1 122.845 1 1 1 C16 bmse000627 2 16 1 122.845 1 1 1 C19 bmse000627 2 17 1 122.707 1 1 1 C22 bmse000627 2 17 1 122.707 1 1 1 C23 bmse000627 2 17 1 122.707 1 1 1 C26 bmse000627 2 17 1 122.707 1 1 1 C27 bmse000627 2 17 1 122.707 1 1 1 C16 bmse000627 2 17 1 122.707 1 1 1 C19 bmse000627 2 18 1 122.545 1 1 1 C1 bmse000627 2 18 1 122.545 1 1 1 C2 bmse000627 2 19 1 120.261 1 1 1 C17 bmse000627 2 19 1 120.261 1 1 1 C18 bmse000627 2 20 1 120.047 1 1 1 C17 bmse000627 2 20 1 120.047 1 1 1 C18 bmse000627 2 21 1 100.525 1 1 1 C13 bmse000627 2 21 1 100.525 1 1 1 C14 bmse000627 2 22 1 99.618 1 1 1 C13 bmse000627 2 22 1 99.618 1 1 1 C14 bmse000627 2 23 1 34.694 1 1 1 C11 bmse000627 2 23 1 34.694 1 1 1 C12 bmse000627 2 24 1 34.648 1 1 1 C11 bmse000627 2 24 1 34.648 1 1 1 C12 bmse000627 2 25 1 24.117 1 1 1 C15 bmse000627 2 26 1 19.719 1 1 1 C9 bmse000627 2 26 1 19.719 1 1 1 C10 bmse000627 2 27 1 9.751 1 1 1 C4 bmse000627 2 27 1 9.751 1 1 1 C5 bmse000627 2 27 1 9.751 1 1 1 C3 bmse000627 2 27 1 9.751 1 1 1 C6 bmse000627 2 28 1 9.732 1 1 1 C4 bmse000627 2 28 1 9.732 1 1 1 C5 bmse000627 2 28 1 9.732 1 1 1 C3 bmse000627 2 28 1 9.732 1 1 1 C6 bmse000627 2 29 1 9.638 1 1 1 C4 bmse000627 2 29 1 9.638 1 1 1 C5 bmse000627 2 29 1 9.638 1 1 1 C3 bmse000627 2 29 1 9.638 1 1 1 C6 bmse000627 2 30 1 9.620 1 1 1 C4 bmse000627 2 30 1 9.620 1 1 1 C5 bmse000627 2 30 1 9.620 1 1 1 C3 bmse000627 2 30 1 9.620 1 1 1 C6 bmse000627 2 31 1 117.592 1 1 1 C1 bmse000627 2 31 1 117.592 1 1 1 C2 bmse000627 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000627 2 2 bmse000627 2 3 bmse000627 2 4 bmse000627 2 5 bmse000627 2 6 bmse000627 2 7 bmse000627 2 8 bmse000627 2 9 bmse000627 2 10 bmse000627 2 11 bmse000627 2 12 bmse000627 2 13 bmse000627 2 14 bmse000627 2 15 bmse000627 2 16 bmse000627 2 17 bmse000627 2 18 bmse000627 2 19 bmse000627 2 20 bmse000627 2 21 bmse000627 2 22 bmse000627 2 23 bmse000627 2 24 bmse000627 2 25 bmse000627 2 26 bmse000627 2 27 bmse000627 2 28 bmse000627 2 29 bmse000627 2 30 bmse000627 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 9.591 Height bmse000627 2 2 6.463 Height bmse000627 2 3 6.420 Height bmse000627 2 4 5.979 Height bmse000627 2 5 4.530 Height bmse000627 2 6 5.884 Height bmse000627 2 7 5.372 Height bmse000627 2 8 4.435 Height bmse000627 2 9 5.758 Height bmse000627 2 10 4.103 Height bmse000627 2 11 2.947 Height bmse000627 2 12 5.283 Height bmse000627 2 13 5.861 Height bmse000627 2 14 5.593 Height bmse000627 2 15 5.377 Height bmse000627 2 16 6.288 Height bmse000627 2 17 7.052 Height bmse000627 2 18 4.893 Height bmse000627 2 19 5.132 Height bmse000627 2 20 1.752 Height bmse000627 2 21 3.916 Height bmse000627 2 22 3.741 Height bmse000627 2 23 4.172 Height bmse000627 2 24 4.469 Height bmse000627 2 25 2.579 Height bmse000627 2 26 5.548 Height bmse000627 2 27 4.724 Height bmse000627 2 28 3.340 Height bmse000627 2 29 3.569 Height bmse000627 2 30 6.348 Height bmse000627 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 1 174.441 bmse000627 2 2 1 171.824 bmse000627 2 3 1 170.891 bmse000627 2 4 1 142.469 bmse000627 2 5 1 140.860 bmse000627 2 6 1 131.977 bmse000627 2 7 1 131.218 bmse000627 2 8 1 128.684 bmse000627 2 9 1 127.930 bmse000627 2 10 1 127.877 bmse000627 2 11 1 127.594 bmse000627 2 12 1 124.632 bmse000627 2 13 1 123.963 bmse000627 2 14 1 123.717 bmse000627 2 15 1 122.860 bmse000627 2 16 1 122.724 bmse000627 2 17 1 122.558 bmse000627 2 18 1 120.275 bmse000627 2 19 1 120.055 bmse000627 2 20 1 117.598 bmse000627 2 21 1 100.540 bmse000627 2 22 1 99.637 bmse000627 2 23 1 34.711 bmse000627 2 24 1 34.667 bmse000627 2 25 1 24.143 bmse000627 2 26 1 19.741 bmse000627 2 27 1 10.008 bmse000627 2 28 1 9.774 bmse000627 2 29 1 9.759 bmse000627 2 30 1 9.648 bmse000627 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 bmse000627 _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 bmse000627 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 bmse000627 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000627 3 2 bmse000627 3 3 bmse000627 3 4 bmse000627 3 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 1 127.860 s bmse000627 3 2 1 127.586 s bmse000627 3 3 1 100.529 s bmse000627 3 4 1 99.615 s bmse000627 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 1 127.860 1 1 1 C8 bmse000627 3 1 1 127.860 1 1 1 C7 bmse000627 3 2 1 127.586 1 1 1 C8 bmse000627 3 2 1 127.586 1 1 1 C7 bmse000627 3 3 1 100.529 1 1 1 C13 bmse000627 3 3 1 100.529 1 1 1 C14 bmse000627 3 4 1 99.615 1 1 1 C13 bmse000627 3 4 1 99.615 1 1 1 C14 bmse000627 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 bmse000627 _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 bmse000627 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 bmse000627 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000627 4 2 bmse000627 4 3 bmse000627 4 4 bmse000627 4 5 bmse000627 4 6 bmse000627 4 7 bmse000627 4 8 bmse000627 4 9 bmse000627 4 10 bmse000627 4 11 bmse000627 4 12 bmse000627 4 13 bmse000627 4 14 bmse000627 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 127.860 positive s bmse000627 4 2 1 127.586 positive s bmse000627 4 3 1 122.561 negative s bmse000627 4 4 1 117.585 negative s bmse000627 4 5 1 100.529 positive s bmse000627 4 6 1 99.317 positive s bmse000627 4 7 1 34.692 negative s bmse000627 4 8 1 34.650 negative s bmse000627 4 9 1 24.116 negative s bmse000627 4 10 1 19.716 negative s bmse000627 4 11 1 9.990 positive s bmse000627 4 12 1 9.744 positive s bmse000627 4 13 1 9.631 positive s bmse000627 4 14 1 9.617 positive s bmse000627 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 1 127.860 1 1 1 C8 bmse000627 4 1 1 127.860 1 1 1 C7 bmse000627 4 2 1 127.586 1 1 1 C8 bmse000627 4 2 1 127.586 1 1 1 C7 bmse000627 4 3 1 122.561 1 1 1 C1 bmse000627 4 3 1 122.561 1 1 1 C2 bmse000627 4 4 1 117.585 1 1 1 C1 bmse000627 4 4 1 117.585 1 1 1 C2 bmse000627 4 5 1 100.529 1 1 1 C13 bmse000627 4 5 1 100.529 1 1 1 C14 bmse000627 4 6 1 99.317 1 1 1 C13 bmse000627 4 6 1 99.317 1 1 1 C14 bmse000627 4 7 1 34.692 1 1 1 C11 bmse000627 4 7 1 34.692 1 1 1 C12 bmse000627 4 8 1 34.650 1 1 1 C11 bmse000627 4 8 1 34.650 1 1 1 C12 bmse000627 4 9 1 24.116 1 1 1 C15 bmse000627 4 10 1 19.716 1 1 1 C9 bmse000627 4 10 1 19.716 1 1 1 C10 bmse000627 4 11 1 9.990 1 1 1 C4 bmse000627 4 11 1 9.990 1 1 1 C5 bmse000627 4 11 1 9.990 1 1 1 C3 bmse000627 4 11 1 9.990 1 1 1 C6 bmse000627 4 12 1 9.744 1 1 1 C4 bmse000627 4 12 1 9.744 1 1 1 C5 bmse000627 4 12 1 9.744 1 1 1 C3 bmse000627 4 12 1 9.744 1 1 1 C6 bmse000627 4 13 1 9.631 1 1 1 C4 bmse000627 4 13 1 9.631 1 1 1 C5 bmse000627 4 13 1 9.631 1 1 1 C3 bmse000627 4 13 1 9.631 1 1 1 C6 bmse000627 4 14 1 9.617 1 1 1 C4 bmse000627 4 14 1 9.617 1 1 1 C5 bmse000627 4 14 1 9.617 1 1 1 C3 bmse000627 4 14 1 9.617 1 1 1 C6 bmse000627 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 bmse000627 _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 bmse000627 5 2 C 13 'Full C' 25141.4204902577 bmse000627 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 bmse000627 5 3 $software_3 bmse000627 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000627 5 2 bmse000627 5 3 bmse000627 5 4 bmse000627 5 5 bmse000627 5 6 bmse000627 5 7 bmse000627 5 8 bmse000627 5 9 bmse000627 5 10 bmse000627 5 11 bmse000627 5 12 bmse000627 5 13 bmse000627 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 6.820 bmse000627 5 1 2 127.678 bmse000627 5 2 2 6.581 bmse000627 5 3 2 5.631 bmse000627 5 4 2 6.212 bmse000627 5 5 2 5.296 bmse000627 5 6 2 6.096 bmse000627 5 7 2 1.936 bmse000627 5 8 2 3.995 bmse000627 5 9 2 2.435 bmse000627 5 10 2 2.164 bmse000627 5 11 2 1.922 bmse000627 5 12 2 2.040 bmse000627 5 13 2 2.002 bmse000627 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 6.820 1 1 1 H61 bmse000627 5 1 1 6.820 1 1 1 H60 bmse000627 5 1 2 127.678 1 1 1 C8 bmse000627 5 1 2 127.678 1 1 1 C7 bmse000627 5 2 2 6.581 1 1 1 H61 bmse000627 5 2 2 6.581 1 1 1 H60 bmse000627 5 2 2 126.760 1 1 1 C8 bmse000627 5 2 2 126.760 1 1 1 C7 bmse000627 5 3 2 5.631 1 1 1 H44 bmse000627 5 3 2 5.631 1 1 1 H45 bmse000627 5 3 2 5.631 1 1 1 H46 bmse000627 5 3 2 5.631 1 1 1 H47 bmse000627 5 3 2 122.192 1 1 1 C1 bmse000627 5 3 2 122.192 1 1 1 C2 bmse000627 5 4 2 6.212 1 1 1 H44 bmse000627 5 4 2 6.212 1 1 1 H45 bmse000627 5 4 2 6.212 1 1 1 H46 bmse000627 5 4 2 6.212 1 1 1 H47 bmse000627 5 4 2 117.550 1 1 1 C1 bmse000627 5 4 2 117.550 1 1 1 C2 bmse000627 5 5 2 5.296 1 1 1 H44 bmse000627 5 5 2 5.296 1 1 1 H45 bmse000627 5 5 2 5.296 1 1 1 H46 bmse000627 5 5 2 5.296 1 1 1 H47 bmse000627 5 5 2 117.550 1 1 1 C1 bmse000627 5 5 2 117.550 1 1 1 C2 bmse000627 5 6 2 6.096 1 1 1 H71 bmse000627 5 6 2 6.096 1 1 1 H70 bmse000627 5 6 2 100.105 1 1 1 C13 bmse000627 5 6 2 100.105 1 1 1 C14 bmse000627 5 7 2 1.936 1 1 1 H66 bmse000627 5 7 2 1.936 1 1 1 H67 bmse000627 5 7 2 1.936 1 1 1 H68 bmse000627 5 7 2 1.936 1 1 1 H69 bmse000627 5 7 2 34.611 1 1 1 C11 bmse000627 5 7 2 34.611 1 1 1 C12 bmse000627 5 8 2 3.995 1 1 1 H72 bmse000627 5 8 2 3.995 1 1 1 H73 bmse000627 5 8 2 23.854 1 1 1 C15 bmse000627 5 9 2 2.435 1 1 1 H62 bmse000627 5 9 2 2.435 1 1 1 H63 bmse000627 5 9 2 2.435 1 1 1 H64 bmse000627 5 9 2 2.435 1 1 1 H65 bmse000627 5 9 2 19.170 1 1 1 C9 bmse000627 5 9 2 19.170 1 1 1 C10 bmse000627 5 10 2 2.164 1 1 1 H52 bmse000627 5 10 2 2.164 1 1 1 H51 bmse000627 5 10 2 2.164 1 1 1 H53 bmse000627 5 10 2 2.164 1 1 1 H54 bmse000627 5 10 2 2.164 1 1 1 H56 bmse000627 5 10 2 2.164 1 1 1 H55 bmse000627 5 10 2 2.164 1 1 1 H49 bmse000627 5 10 2 2.164 1 1 1 H48 bmse000627 5 10 2 2.164 1 1 1 H50 bmse000627 5 10 2 2.164 1 1 1 H59 bmse000627 5 10 2 2.164 1 1 1 H58 bmse000627 5 10 2 2.164 1 1 1 H57 bmse000627 5 10 2 9.650 1 1 1 C4 bmse000627 5 10 2 9.650 1 1 1 C5 bmse000627 5 10 2 9.650 1 1 1 C3 bmse000627 5 10 2 9.650 1 1 1 C6 bmse000627 5 11 2 1.922 1 1 1 H52 bmse000627 5 11 2 1.922 1 1 1 H51 bmse000627 5 11 2 1.922 1 1 1 H53 bmse000627 5 11 2 1.922 1 1 1 H54 bmse000627 5 11 2 1.922 1 1 1 H56 bmse000627 5 11 2 1.922 1 1 1 H55 bmse000627 5 11 2 1.922 1 1 1 H49 bmse000627 5 11 2 1.922 1 1 1 H48 bmse000627 5 11 2 1.922 1 1 1 H50 bmse000627 5 11 2 1.922 1 1 1 H59 bmse000627 5 11 2 1.922 1 1 1 H58 bmse000627 5 11 2 1.922 1 1 1 H57 bmse000627 5 11 2 9.701 1 1 1 C4 bmse000627 5 11 2 9.701 1 1 1 C5 bmse000627 5 11 2 9.701 1 1 1 C3 bmse000627 5 11 2 9.701 1 1 1 C6 bmse000627 5 12 2 2.040 1 1 1 H52 bmse000627 5 12 2 2.040 1 1 1 H51 bmse000627 5 12 2 2.040 1 1 1 H53 bmse000627 5 12 2 2.040 1 1 1 H54 bmse000627 5 12 2 2.040 1 1 1 H56 bmse000627 5 12 2 2.040 1 1 1 H55 bmse000627 5 12 2 2.040 1 1 1 H49 bmse000627 5 12 2 2.040 1 1 1 H48 bmse000627 5 12 2 2.040 1 1 1 H50 bmse000627 5 12 2 2.040 1 1 1 H59 bmse000627 5 12 2 2.040 1 1 1 H58 bmse000627 5 12 2 2.040 1 1 1 H57 bmse000627 5 12 2 9.013 1 1 1 C4 bmse000627 5 12 2 9.013 1 1 1 C5 bmse000627 5 12 2 9.013 1 1 1 C3 bmse000627 5 12 2 9.013 1 1 1 C6 bmse000627 5 13 2 2.002 1 1 1 H52 bmse000627 5 13 2 2.002 1 1 1 H51 bmse000627 5 13 2 2.002 1 1 1 H53 bmse000627 5 13 2 2.002 1 1 1 H54 bmse000627 5 13 2 2.002 1 1 1 H56 bmse000627 5 13 2 2.002 1 1 1 H55 bmse000627 5 13 2 2.002 1 1 1 H49 bmse000627 5 13 2 2.002 1 1 1 H48 bmse000627 5 13 2 2.002 1 1 1 H50 bmse000627 5 13 2 2.002 1 1 1 H59 bmse000627 5 13 2 2.002 1 1 1 H58 bmse000627 5 13 2 2.002 1 1 1 H57 bmse000627 5 13 2 9.013 1 1 1 C4 bmse000627 5 13 2 9.013 1 1 1 C5 bmse000627 5 13 2 9.013 1 1 1 C3 bmse000627 5 13 2 9.013 1 1 1 C6 bmse000627 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 bmse000627 _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' 7002.80112044818 bmse000627 6 2 C 13 'Full C' 31421.8381775334 bmse000627 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 bmse000627 6 3 $software_3 bmse000627 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000627 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 3.988 bmse000627 6 1 2 131.439 bmse000627 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 3.988 1 1 1 H72 bmse000627 6 1 1 3.988 1 1 1 H73 bmse000627 6 1 2 131.439 1 1 1 C28 bmse000627 6 1 2 131.439 1 1 1 C29 bmse000627 6 stop_ save_