data_bmse000832 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000832 _Entry.Title beta_carotene _Entry.Version_type update _Entry.Submission_date 2011-10-20 _Entry.Accession_date 2011-10-20 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-10-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.7 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000832 _Entry.BMRB_internal_directory_name beta_carotene loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000832 2 Mark Anderson E. bmse000832 3 John Markley L. bmse000832 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse000832 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000832 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000832 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 156 bmse000832 '1H chemical shifts' 148 bmse000832 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-10-27 2011-10-20 original BMRB 'Original spectra from MMC' bmse000832 2 2011-12-14 2011-10-20 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000832 3 2012-06-13 2011-10-20 update BMRB 'Updating transitions; fixed peak description' bmse000832 4 2012-07-24 2011-10-20 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000832 5 2012-09-13 2011-10-20 update BMRB 'Added PubChem SID 126596872 to database loop' bmse000832 6 2012-10-17 2011-10-20 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000832 7 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000832 8 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000832 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000832 _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. bmse000832 1 2 T. Barrett T. ? bmse000832 1 3 D. Benson D. A. bmse000832 1 4 S. Bryant S. H. bmse000832 1 5 K. Canese K. ? bmse000832 1 6 V. Chetvenin V. ? bmse000832 1 7 D. Church D. M. bmse000832 1 8 M. DiCuccio M. ? bmse000832 1 9 R. Edgar R. ? bmse000832 1 10 S. Federhen S. ? bmse000832 1 11 L. Geer L. Y. bmse000832 1 12 W. Helmberg W. ? bmse000832 1 13 Y. Kapustin Y. ? bmse000832 1 14 D. Kenton D. L. bmse000832 1 15 O. Khovayko O. ? bmse000832 1 16 D. Lipman D. J. bmse000832 1 17 T. Madden T. L. bmse000832 1 18 D. Maglott D. R. bmse000832 1 19 J. Ostell J. ? bmse000832 1 20 K. Pruitt K. D. bmse000832 1 21 G. Schuler G. D. bmse000832 1 22 L. Schriml L. M. bmse000832 1 23 E. Sequeira E. ? bmse000832 1 24 S. Sherry S. T. bmse000832 1 25 K. Sirotkin K. ? bmse000832 1 26 A. Souvorov A. ? bmse000832 1 27 G. Starchenko G. ? bmse000832 1 28 T. Suzek T. O. bmse000832 1 29 R. Tatusov R. ? bmse000832 1 30 T. Tatusova T. A. bmse000832 1 31 L. Bagner L. ? bmse000832 1 32 E. Yaschenko E. ? bmse000832 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000832 _Assembly.ID 1 _Assembly.Name beta-carotene _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 beta-carotene 1 $beta-carotene yes native no no bmse000832 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_beta-carotene _Entity.Sf_category entity _Entity.Sf_framecode beta-carotene _Entity.Entry_ID bmse000832 _Entity.ID 1 _Entity.Name beta-carotene _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 bmse000832 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 bmse000832 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $beta-carotene 'not applicable' bmse000832 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 bmse000832 _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 $beta-carotene 'chemical synthesis' bmse000832 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 bmse000832 _Chem_comp.ID 1 _Chem_comp.Name beta-carotene _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000832 _Chem_comp.InChI_code InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C40 H56' _Chem_comp.Formula_weight 536.87264 _Chem_comp.Formula_mono_iso_wt_nat 536.4382017976 _Chem_comp.Formula_mono_iso_wt_13C 576.5723953096 _Chem_comp.Formula_mono_iso_wt_15N 536.4382017976 _Chem_comp.Formula_mono_iso_wt_13C_15N 576.5723953096 _Chem_comp.Image_file_name bmse000832.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000832.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 beta-Carotene synonym bmse000832 1 beta-Carotin synonym bmse000832 1 beta-Karotin synonym bmse000832 1 all-trans-beta-carotene synonym bmse000832 1 'Provitamin A' synonym bmse000832 1 Beta,beta-carotene synonym bmse000832 1 '.beta.,.beta.-Carotene, neo B' synonym bmse000832 1 beta,beta-Carotene synonym bmse000832 1 ; 1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene) ; synonym bmse000832 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/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ ; INCHI na na bmse000832 1 InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ INCHI ALATIS 3.003 bmse000832 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 ; 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene ; PUBCHEM_IUPAC_NAME bmse000832 1 ; 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000832 1 ; 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000832 1 ; 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene ; PUBCHEM_IUPAC_CAS_NAME bmse000832 1 ; 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000832 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C bmse000832 1 isomeric CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C bmse000832 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 C39 C 3.0000 -7.7500 1 bmse000832 1 C40 C 12.5263 7.7500 2 bmse000832 1 C30 C 12.5263 8.7500 3 bmse000832 1 C29 C 3.0000 -8.7500 4 bmse000832 1 C15 C 3.8660 -9.2500 5 bmse000832 1 C16 C 11.6603 9.2500 6 bmse000832 1 C37 C 3.8660 -7.2500 7 bmse000832 1 C38 C 11.6603 7.2500 8 bmse000832 1 C23 C 4.7320 -8.7500 9 bmse000832 1 C24 C 10.7942 8.7500 10 bmse000832 1 C36 C 10.7942 7.7500 11 bmse000832 1 C35 C 4.7320 -7.7500 12 bmse000832 1 C9 C 13.5263 7.7500 13 bmse000832 1 C10 C 13.0263 6.8840 14 bmse000832 1 C7 C 2.0000 -7.7500 15 bmse000832 1 C8 C 2.5000 -6.8840 16 bmse000832 1 C28 C 11.6603 6.2500 17 bmse000832 1 C27 C 3.8660 -6.2500 18 bmse000832 1 C6 C 9.9282 7.2500 19 bmse000832 1 C5 C 5.5981 -7.2500 20 bmse000832 1 C26 C 10.7942 5.7500 21 bmse000832 1 C25 C 4.7320 -5.7500 22 bmse000832 1 C33 C 4.7320 -4.7500 23 bmse000832 1 C34 C 10.7942 4.7500 24 bmse000832 1 C4 C 11.6603 4.2500 25 bmse000832 1 C3 C 3.8660 -4.2500 26 bmse000832 1 C21 C 5.5981 -4.2500 27 bmse000832 1 C22 C 9.9282 4.2500 28 bmse000832 1 C14 C 9.9282 3.2500 29 bmse000832 1 C13 C 5.5981 -3.2500 30 bmse000832 1 C19 C 6.4641 -2.7500 31 bmse000832 1 C20 C 9.0622 2.7500 32 bmse000832 1 C32 C 9.0622 1.7500 33 bmse000832 1 C31 C 6.4641 -1.7500 34 bmse000832 1 C1 C 5.5981 -1.2500 35 bmse000832 1 C2 C 9.9282 1.2500 36 bmse000832 1 C18 C 8.1962 1.2500 37 bmse000832 1 C17 C 7.3301 -1.2500 38 bmse000832 1 C12 C 8.1962 0.2500 39 bmse000832 1 C11 C 7.3301 -0.2500 40 bmse000832 1 H93 H 2.3894 -8.6423 41 bmse000832 1 H94 H 2.7880 -9.3326 42 bmse000832 1 H95 H 13.1369 8.6423 43 bmse000832 1 H96 H 12.7383 9.3326 44 bmse000832 1 H77 H 12.0588 9.7250 45 bmse000832 1 H78 H 11.2617 9.7250 46 bmse000832 1 H75 H 3.4675 -9.7250 47 bmse000832 1 H76 H 4.2646 -9.7250 48 bmse000832 1 H85 H 4.9441 -9.3326 49 bmse000832 1 H86 H 5.3426 -8.6423 50 bmse000832 1 H87 H 10.5822 9.3326 51 bmse000832 1 H88 H 10.1836 8.6423 52 bmse000832 1 H59 H 2.0000 -7.1300 53 bmse000832 1 H62 H 3.0369 -6.5740 54 bmse000832 1 H64 H 2.1900 -6.3470 55 bmse000832 1 H63 H 1.9631 -7.1940 56 bmse000832 1 H61 H 1.3800 -7.7500 57 bmse000832 1 H60 H 2.0000 -8.3700 58 bmse000832 1 H70 H 12.4893 6.5740 59 bmse000832 1 H68 H 13.3363 6.3470 60 bmse000832 1 H69 H 13.5632 7.1940 61 bmse000832 1 H65 H 13.5263 7.1300 62 bmse000832 1 H67 H 14.1463 7.7500 63 bmse000832 1 H66 H 13.5263 8.3700 64 bmse000832 1 H92 H 12.1972 5.9400 65 bmse000832 1 H91 H 3.3291 -5.9400 66 bmse000832 1 H53 H 5.9081 -7.7869 67 bmse000832 1 H54 H 6.1350 -6.9400 68 bmse000832 1 H55 H 5.2881 -6.7131 69 bmse000832 1 H57 H 9.6182 7.7869 70 bmse000832 1 H58 H 9.3913 6.9400 71 bmse000832 1 H56 H 10.2382 6.7131 72 bmse000832 1 H89 H 5.2690 -6.0600 73 bmse000832 1 H90 H 10.2573 6.0600 74 bmse000832 1 H51 H 11.3503 3.7131 75 bmse000832 1 H52 H 12.1972 3.9400 76 bmse000832 1 H50 H 11.9703 4.7869 77 bmse000832 1 H47 H 4.1760 -3.7131 78 bmse000832 1 H48 H 3.3291 -3.9400 79 bmse000832 1 H49 H 3.5560 -4.7869 80 bmse000832 1 H84 H 9.3913 4.5600 81 bmse000832 1 H83 H 6.1350 -4.5600 82 bmse000832 1 H73 H 5.0611 -2.9400 83 bmse000832 1 H74 H 10.4651 2.9400 84 bmse000832 1 H81 H 7.0010 -3.0600 85 bmse000832 1 H82 H 8.5252 3.0600 86 bmse000832 1 H45 H 9.6182 0.7131 87 bmse000832 1 H46 H 10.4651 0.9400 88 bmse000832 1 H44 H 10.2382 1.7869 89 bmse000832 1 H42 H 5.9081 -0.7131 90 bmse000832 1 H43 H 5.0611 -0.9400 91 bmse000832 1 H41 H 5.2881 -1.7869 92 bmse000832 1 H80 H 7.6592 1.5600 93 bmse000832 1 H79 H 7.8671 -1.5600 94 bmse000832 1 H72 H 8.7331 -0.0600 95 bmse000832 1 H71 H 6.7932 0.0600 96 bmse000832 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C39 C1 BMRB bmse000832 1 C40 C2 BMRB bmse000832 1 C30 C3 BMRB bmse000832 1 C29 C4 BMRB bmse000832 1 C15 C5 BMRB bmse000832 1 C16 C6 BMRB bmse000832 1 C37 C7 BMRB bmse000832 1 C38 C8 BMRB bmse000832 1 C23 C9 BMRB bmse000832 1 C24 C10 BMRB bmse000832 1 C36 C11 BMRB bmse000832 1 C35 C12 BMRB bmse000832 1 C9 C13 BMRB bmse000832 1 C10 C14 BMRB bmse000832 1 C7 C15 BMRB bmse000832 1 C8 C16 BMRB bmse000832 1 C28 C17 BMRB bmse000832 1 C27 C18 BMRB bmse000832 1 C6 C19 BMRB bmse000832 1 C5 C20 BMRB bmse000832 1 C26 C21 BMRB bmse000832 1 C25 C22 BMRB bmse000832 1 C33 C23 BMRB bmse000832 1 C34 C24 BMRB bmse000832 1 C4 C25 BMRB bmse000832 1 C3 C26 BMRB bmse000832 1 C21 C27 BMRB bmse000832 1 C22 C28 BMRB bmse000832 1 C14 C29 BMRB bmse000832 1 C13 C30 BMRB bmse000832 1 C19 C31 BMRB bmse000832 1 C20 C32 BMRB bmse000832 1 C32 C33 BMRB bmse000832 1 C31 C34 BMRB bmse000832 1 C1 C35 BMRB bmse000832 1 C2 C36 BMRB bmse000832 1 C18 C37 BMRB bmse000832 1 C17 C38 BMRB bmse000832 1 C12 C39 BMRB bmse000832 1 C11 C40 BMRB bmse000832 1 H93 H41 BMRB bmse000832 1 H94 H42 BMRB bmse000832 1 H95 H43 BMRB bmse000832 1 H96 H44 BMRB bmse000832 1 H77 H45 BMRB bmse000832 1 H78 H46 BMRB bmse000832 1 H75 H47 BMRB bmse000832 1 H76 H48 BMRB bmse000832 1 H85 H49 BMRB bmse000832 1 H86 H50 BMRB bmse000832 1 H87 H51 BMRB bmse000832 1 H88 H52 BMRB bmse000832 1 H59 H53 BMRB bmse000832 1 H62 H54 BMRB bmse000832 1 H64 H55 BMRB bmse000832 1 H63 H56 BMRB bmse000832 1 H61 H57 BMRB bmse000832 1 H60 H58 BMRB bmse000832 1 H70 H59 BMRB bmse000832 1 H68 H60 BMRB bmse000832 1 H69 H61 BMRB bmse000832 1 H65 H62 BMRB bmse000832 1 H67 H63 BMRB bmse000832 1 H66 H64 BMRB bmse000832 1 H92 H65 BMRB bmse000832 1 H91 H66 BMRB bmse000832 1 H53 H67 BMRB bmse000832 1 H54 H68 BMRB bmse000832 1 H55 H69 BMRB bmse000832 1 H57 H70 BMRB bmse000832 1 H58 H71 BMRB bmse000832 1 H56 H72 BMRB bmse000832 1 H89 H73 BMRB bmse000832 1 H90 H74 BMRB bmse000832 1 H51 H75 BMRB bmse000832 1 H52 H76 BMRB bmse000832 1 H50 H77 BMRB bmse000832 1 H47 H78 BMRB bmse000832 1 H48 H79 BMRB bmse000832 1 H49 H80 BMRB bmse000832 1 H84 H81 BMRB bmse000832 1 H83 H82 BMRB bmse000832 1 H73 H83 BMRB bmse000832 1 H74 H84 BMRB bmse000832 1 H81 H85 BMRB bmse000832 1 H82 H86 BMRB bmse000832 1 H45 H87 BMRB bmse000832 1 H46 H88 BMRB bmse000832 1 H44 H89 BMRB bmse000832 1 H42 H90 BMRB bmse000832 1 H43 H91 BMRB bmse000832 1 H41 H92 BMRB bmse000832 1 H80 H93 BMRB bmse000832 1 H79 H94 BMRB bmse000832 1 H72 H95 BMRB bmse000832 1 H71 H96 BMRB bmse000832 1 C39 C39 ALATIS bmse000832 1 C40 C40 ALATIS bmse000832 1 C30 C30 ALATIS bmse000832 1 C29 C29 ALATIS bmse000832 1 C15 C15 ALATIS bmse000832 1 C16 C16 ALATIS bmse000832 1 C37 C37 ALATIS bmse000832 1 C38 C38 ALATIS bmse000832 1 C23 C23 ALATIS bmse000832 1 C24 C24 ALATIS bmse000832 1 C36 C36 ALATIS bmse000832 1 C35 C35 ALATIS bmse000832 1 C9 C9 ALATIS bmse000832 1 C10 C10 ALATIS bmse000832 1 C7 C7 ALATIS bmse000832 1 C8 C8 ALATIS bmse000832 1 C28 C28 ALATIS bmse000832 1 C27 C27 ALATIS bmse000832 1 C6 C6 ALATIS bmse000832 1 C5 C5 ALATIS bmse000832 1 C26 C26 ALATIS bmse000832 1 C25 C25 ALATIS bmse000832 1 C33 C33 ALATIS bmse000832 1 C34 C34 ALATIS bmse000832 1 C4 C4 ALATIS bmse000832 1 C3 C3 ALATIS bmse000832 1 C21 C21 ALATIS bmse000832 1 C22 C22 ALATIS bmse000832 1 C14 C14 ALATIS bmse000832 1 C13 C13 ALATIS bmse000832 1 C19 C19 ALATIS bmse000832 1 C20 C20 ALATIS bmse000832 1 C32 C32 ALATIS bmse000832 1 C31 C31 ALATIS bmse000832 1 C1 C1 ALATIS bmse000832 1 C2 C2 ALATIS bmse000832 1 C18 C18 ALATIS bmse000832 1 C17 C17 ALATIS bmse000832 1 C12 C12 ALATIS bmse000832 1 C11 C11 ALATIS bmse000832 1 H93 H93 ALATIS bmse000832 1 H94 H94 ALATIS bmse000832 1 H95 H95 ALATIS bmse000832 1 H96 H96 ALATIS bmse000832 1 H77 H77 ALATIS bmse000832 1 H78 H78 ALATIS bmse000832 1 H75 H75 ALATIS bmse000832 1 H76 H76 ALATIS bmse000832 1 H85 H85 ALATIS bmse000832 1 H86 H86 ALATIS bmse000832 1 H87 H87 ALATIS bmse000832 1 H88 H88 ALATIS bmse000832 1 H59 H59 ALATIS bmse000832 1 H62 H62 ALATIS bmse000832 1 H64 H64 ALATIS bmse000832 1 H63 H63 ALATIS bmse000832 1 H61 H61 ALATIS bmse000832 1 H60 H60 ALATIS bmse000832 1 H70 H70 ALATIS bmse000832 1 H68 H68 ALATIS bmse000832 1 H69 H69 ALATIS bmse000832 1 H65 H65 ALATIS bmse000832 1 H67 H67 ALATIS bmse000832 1 H66 H66 ALATIS bmse000832 1 H92 H92 ALATIS bmse000832 1 H91 H91 ALATIS bmse000832 1 H53 H53 ALATIS bmse000832 1 H54 H54 ALATIS bmse000832 1 H55 H55 ALATIS bmse000832 1 H57 H57 ALATIS bmse000832 1 H58 H58 ALATIS bmse000832 1 H56 H56 ALATIS bmse000832 1 H89 H89 ALATIS bmse000832 1 H90 H90 ALATIS bmse000832 1 H51 H51 ALATIS bmse000832 1 H52 H52 ALATIS bmse000832 1 H50 H50 ALATIS bmse000832 1 H47 H47 ALATIS bmse000832 1 H48 H48 ALATIS bmse000832 1 H49 H49 ALATIS bmse000832 1 H84 H84 ALATIS bmse000832 1 H83 H83 ALATIS bmse000832 1 H73 H73 ALATIS bmse000832 1 H74 H74 ALATIS bmse000832 1 H81 H81 ALATIS bmse000832 1 H82 H82 ALATIS bmse000832 1 H45 H45 ALATIS bmse000832 1 H46 H46 ALATIS bmse000832 1 H44 H44 ALATIS bmse000832 1 H42 H42 ALATIS bmse000832 1 H43 H43 ALATIS bmse000832 1 H41 H41 ALATIS bmse000832 1 H80 H80 ALATIS bmse000832 1 H79 H79 ALATIS bmse000832 1 H72 H72 ALATIS bmse000832 1 H71 H71 ALATIS bmse000832 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 C39 C29 bmse000832 1 2 covalent SING C39 C37 bmse000832 1 3 covalent SING C39 C7 bmse000832 1 4 covalent SING C39 C8 bmse000832 1 5 covalent SING C40 C30 bmse000832 1 6 covalent SING C40 C38 bmse000832 1 7 covalent SING C40 C9 bmse000832 1 8 covalent SING C40 C10 bmse000832 1 9 covalent SING C30 C16 bmse000832 1 10 covalent SING C30 H95 bmse000832 1 11 covalent SING C30 H96 bmse000832 1 12 covalent SING C29 C15 bmse000832 1 13 covalent SING C29 H93 bmse000832 1 14 covalent SING C29 H94 bmse000832 1 15 covalent SING C15 C23 bmse000832 1 16 covalent SING C15 H75 bmse000832 1 17 covalent SING C15 H76 bmse000832 1 18 covalent SING C16 C24 bmse000832 1 19 covalent SING C16 H77 bmse000832 1 20 covalent SING C16 H78 bmse000832 1 21 covalent DOUB C37 C35 bmse000832 1 22 covalent SING C37 C27 bmse000832 1 23 covalent DOUB C38 C36 bmse000832 1 24 covalent SING C38 C28 bmse000832 1 25 covalent SING C23 C35 bmse000832 1 26 covalent SING C23 H85 bmse000832 1 27 covalent SING C23 H86 bmse000832 1 28 covalent SING C24 C36 bmse000832 1 29 covalent SING C24 H87 bmse000832 1 30 covalent SING C24 H88 bmse000832 1 31 covalent SING C36 C6 bmse000832 1 32 covalent SING C35 C5 bmse000832 1 33 covalent SING C9 H65 bmse000832 1 34 covalent SING C9 H67 bmse000832 1 35 covalent SING C9 H66 bmse000832 1 36 covalent SING C10 H70 bmse000832 1 37 covalent SING C10 H68 bmse000832 1 38 covalent SING C10 H69 bmse000832 1 39 covalent SING C7 H59 bmse000832 1 40 covalent SING C7 H61 bmse000832 1 41 covalent SING C7 H60 bmse000832 1 42 covalent SING C8 H62 bmse000832 1 43 covalent SING C8 H64 bmse000832 1 44 covalent SING C8 H63 bmse000832 1 45 covalent DOUB C28 C26 bmse000832 1 46 covalent SING C28 H92 bmse000832 1 47 covalent DOUB C27 C25 bmse000832 1 48 covalent SING C27 H91 bmse000832 1 49 covalent SING C6 H57 bmse000832 1 50 covalent SING C6 H58 bmse000832 1 51 covalent SING C6 H56 bmse000832 1 52 covalent SING C5 H53 bmse000832 1 53 covalent SING C5 H54 bmse000832 1 54 covalent SING C5 H55 bmse000832 1 55 covalent SING C26 C34 bmse000832 1 56 covalent SING C26 H90 bmse000832 1 57 covalent SING C25 C33 bmse000832 1 58 covalent SING C25 H89 bmse000832 1 59 covalent SING C33 C3 bmse000832 1 60 covalent DOUB C33 C21 bmse000832 1 61 covalent SING C34 C4 bmse000832 1 62 covalent DOUB C34 C22 bmse000832 1 63 covalent SING C4 H51 bmse000832 1 64 covalent SING C4 H52 bmse000832 1 65 covalent SING C4 H50 bmse000832 1 66 covalent SING C3 H47 bmse000832 1 67 covalent SING C3 H48 bmse000832 1 68 covalent SING C3 H49 bmse000832 1 69 covalent SING C21 C13 bmse000832 1 70 covalent SING C21 H83 bmse000832 1 71 covalent SING C22 C14 bmse000832 1 72 covalent SING C22 H84 bmse000832 1 73 covalent DOUB C14 C20 bmse000832 1 74 covalent SING C14 H74 bmse000832 1 75 covalent DOUB C13 C19 bmse000832 1 76 covalent SING C13 H73 bmse000832 1 77 covalent SING C19 C31 bmse000832 1 78 covalent SING C19 H81 bmse000832 1 79 covalent SING C20 C32 bmse000832 1 80 covalent SING C20 H82 bmse000832 1 81 covalent SING C32 C2 bmse000832 1 82 covalent DOUB C32 C18 bmse000832 1 83 covalent SING C31 C1 bmse000832 1 84 covalent DOUB C31 C17 bmse000832 1 85 covalent SING C1 H42 bmse000832 1 86 covalent SING C1 H43 bmse000832 1 87 covalent SING C1 H41 bmse000832 1 88 covalent SING C2 H45 bmse000832 1 89 covalent SING C2 H46 bmse000832 1 90 covalent SING C2 H44 bmse000832 1 91 covalent SING C18 C12 bmse000832 1 92 covalent SING C18 H80 bmse000832 1 93 covalent SING C17 C11 bmse000832 1 94 covalent SING C17 H79 bmse000832 1 95 covalent DOUB C12 C11 bmse000832 1 96 covalent SING C12 H72 bmse000832 1 97 covalent SING C11 H71 bmse000832 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 126596872 sid beta-carotene 'matching entry' bmse000832 1 yes PubChem 5280489 cid beta-carotene 'matching entry' bmse000832 1 yes CAS 7235-40-7 ? beta-carotene 'matching entry' bmse000832 1 yes PubChem 24893189 sid beta-carotene 'matching entry' bmse000832 1 yes MMCD cq_01326 ? beta-carotene 'matching entry' bmse000832 1 yes 'Beilstein Registry Number' 1917416 ? beta-carotene 'matching entry' bmse000832 1 yes 'MDL number' MFCD00001556 ? beta-carotene 'matching entry' bmse000832 1 no PubChem 39289595 sid beta-carotene 'matching entry' bmse000832 1 no PubChem 124633917 sid beta-carotene 'matching entry' bmse000832 1 no PubChem 10485670 sid beta-carotene 'matching entry' bmse000832 1 no PubChem 92307447 sid beta-carotene 'matching entry' bmse000832 1 no PubChem 8144093 sid beta-carotene 'matching entry' bmse000832 1 no PubChem 92297946 sid beta-carotene 'matching entry' bmse000832 1 no PubChem 121399759 sid beta-carotene 'matching entry' bmse000832 1 no PubChem 4266322 sid beta-carotene 'matching entry' bmse000832 1 no PubChem 585039 sid beta-carotene 'matching entry' bmse000832 1 no PubChem 87219208 sid beta-carotene 'matching entry' bmse000832 1 no PubChem 5178 sid beta-carotene 'matching entry' bmse000832 1 no PubChem 48422954 sid beta-carotene 'matching entry' bmse000832 1 no 'CAS Registry' 7235-40-7 'registry number' beta-carotene 'matching entry' bmse000832 1 no Sigma-Aldrich C9750_SIGMA ? beta-carotene 'matching entry' bmse000832 1 no ChEBI CHEBI:17579 ? beta-carotene 'matching entry' bmse000832 1 no 'EPA DSSTox' 30828 ? beta-carotene 'matching entry' bmse000832 1 no LipidMAPS LMPR01070001 ? beta-carotene 'matching entry' bmse000832 1 no BioCyc CPD1F-129 ? beta-carotene 'matching entry' bmse000832 1 no ZINC ZINC06845076 ? beta-carotene 'matching entry' bmse000832 1 no 'Center for Chemical Genomics, University of Michigan' CCG-36062 ? beta-carotene 'matching entry' bmse000832 1 no 'ICCB-Longwood/NSRB Screening Facility, Harvard Medical School' HMS2091M17 ? beta-carotene 'matching entry' bmse000832 1 no ChemSpider 4444129 ? beta-carotene 'matching entry' bmse000832 1 no KEGG C02094 'compound ID' beta-carotene 'matching entry' bmse000832 1 no NIST 454894876 ? beta-carotene 'matching entry' bmse000832 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 bmse000832 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000832 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 beta-carotene 'natural abundance' 1 $beta-carotene Solute 100 mM sigma beta-carotene bmse000832 1 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000832 1 3 TMS ? ? ? Reference 0.05 mM ? ? bmse000832 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 bmse000832 _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 bmse000832 1 temperature 298 K bmse000832 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000832 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000832 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000832 1 Processing bmse000832 1 'Data analysis' bmse000832 1 'Peak picking' bmse000832 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000832 _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 bmse000832 _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 bmse000832 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000832 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000832 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000832 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000832 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000832 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000832 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000832 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' bmse000832 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000832 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000832 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000832 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000832 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000832 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000832 1 2 02.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000832 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000832 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000832 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000832 1 3 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000832 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000832 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000832 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000832 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000832 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000832 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000832 1 5 02.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000832 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000832 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000832 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000832 1 6 03.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000832 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000832 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000832 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000832 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000832 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000832 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000832 1 8 02.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000832 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 bmse000832 _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 bmse000832 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000832 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 bmse000832 _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 bmse000832 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000832 1 3 '1D 13C' 1 $sample_1 bmse000832 1 4 '1D DEPT90' 1 $sample_1 bmse000832 1 5 '1D DEPT135' 1 $sample_1 bmse000832 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000832 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000832 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000832 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000832 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 C39 C 13 34.269 1 C1 bmse000832 1 2 1 1 1 C40 C 13 34.269 1 C2 bmse000832 1 3 1 1 1 C30 C 13 39.616 4 C3 bmse000832 1 4 1 1 1 C30 C 13 33.107 4 C3 bmse000832 1 5 1 1 1 C29 C 13 39.616 4 C4 bmse000832 1 6 1 1 1 C29 C 13 33.107 4 C4 bmse000832 1 7 1 1 1 C15 C 13 19.254 1 C5 bmse000832 1 8 1 1 1 C16 C 13 19.254 1 C6 bmse000832 1 9 1 1 1 C37 C 13 137.897 4 C7 bmse000832 1 10 1 1 1 C37 C 13 136.477 4 C7 bmse000832 1 11 1 1 1 C37 C 13 136.023 4 C7 bmse000832 1 12 1 1 1 C37 C 13 129.391 4 C7 bmse000832 1 13 1 1 1 C38 C 13 137.897 4 C8 bmse000832 1 14 1 1 1 C38 C 13 136.477 4 C8 bmse000832 1 15 1 1 1 C38 C 13 136.023 4 C8 bmse000832 1 16 1 1 1 C38 C 13 129.391 4 C8 bmse000832 1 17 1 1 1 C23 C 13 39.616 4 C9 bmse000832 1 18 1 1 1 C23 C 13 33.107 4 C9 bmse000832 1 19 1 1 1 C24 C 13 39.616 4 C10 bmse000832 1 20 1 1 1 C24 C 13 33.107 4 C10 bmse000832 1 21 1 1 1 C36 C 13 137.897 4 C11 bmse000832 1 22 1 1 1 C36 C 13 136.477 4 C11 bmse000832 1 23 1 1 1 C36 C 13 136.023 4 C11 bmse000832 1 24 1 1 1 C36 C 13 129.391 4 C11 bmse000832 1 25 1 1 1 C35 C 13 137.897 4 C12 bmse000832 1 26 1 1 1 C35 C 13 136.477 4 C12 bmse000832 1 27 1 1 1 C35 C 13 136.023 4 C12 bmse000832 1 28 1 1 1 C35 C 13 129.391 4 C12 bmse000832 1 29 1 1 1 C9 C 13 28.975 1 C13 bmse000832 1 30 1 1 1 C10 C 13 28.975 1 C14 bmse000832 1 31 1 1 1 C7 C 13 28.975 1 C15 bmse000832 1 32 1 1 1 C8 C 13 28.975 1 C16 bmse000832 1 33 1 1 1 C28 C 13 137.773 4 C17 bmse000832 1 34 1 1 1 C28 C 13 137.231 4 C17 bmse000832 1 35 1 1 1 C28 C 13 132.428 4 C17 bmse000832 1 36 1 1 1 C28 C 13 130.844 4 C17 bmse000832 1 37 1 1 1 C28 C 13 129.982 4 C17 bmse000832 1 38 1 1 1 C28 C 13 126.638 4 C17 bmse000832 1 39 1 1 1 C28 C 13 125.026 4 C17 bmse000832 1 40 1 1 1 C27 C 13 137.773 4 C18 bmse000832 1 41 1 1 1 C27 C 13 137.231 4 C18 bmse000832 1 42 1 1 1 C27 C 13 132.428 4 C18 bmse000832 1 43 1 1 1 C27 C 13 130.844 4 C18 bmse000832 1 44 1 1 1 C27 C 13 129.982 4 C18 bmse000832 1 45 1 1 1 C27 C 13 126.638 4 C18 bmse000832 1 46 1 1 1 C27 C 13 125.026 4 C18 bmse000832 1 47 1 1 1 C6 C 13 21.788 1 C19 bmse000832 1 48 1 1 1 C5 C 13 21.788 1 C20 bmse000832 1 49 1 1 1 C26 C 13 137.773 4 C21 bmse000832 1 50 1 1 1 C26 C 13 137.231 4 C21 bmse000832 1 51 1 1 1 C26 C 13 132.428 4 C21 bmse000832 1 52 1 1 1 C26 C 13 130.844 4 C21 bmse000832 1 53 1 1 1 C26 C 13 129.982 4 C21 bmse000832 1 54 1 1 1 C26 C 13 126.638 4 C21 bmse000832 1 55 1 1 1 C26 C 13 125.026 4 C21 bmse000832 1 56 1 1 1 C25 C 13 137.773 4 C22 bmse000832 1 57 1 1 1 C25 C 13 137.231 4 C22 bmse000832 1 58 1 1 1 C25 C 13 132.428 4 C22 bmse000832 1 59 1 1 1 C25 C 13 130.844 4 C22 bmse000832 1 60 1 1 1 C25 C 13 129.982 4 C22 bmse000832 1 61 1 1 1 C25 C 13 126.638 4 C22 bmse000832 1 62 1 1 1 C25 C 13 125.026 4 C22 bmse000832 1 63 1 1 1 C33 C 13 137.897 4 C23 bmse000832 1 64 1 1 1 C33 C 13 136.477 4 C23 bmse000832 1 65 1 1 1 C33 C 13 136.023 4 C23 bmse000832 1 66 1 1 1 C33 C 13 129.391 4 C23 bmse000832 1 67 1 1 1 C34 C 13 137.897 4 C24 bmse000832 1 68 1 1 1 C34 C 13 136.477 4 C24 bmse000832 1 69 1 1 1 C34 C 13 136.023 4 C24 bmse000832 1 70 1 1 1 C34 C 13 129.391 4 C24 bmse000832 1 71 1 1 1 C4 C 13 12.827 4 C25 bmse000832 1 72 1 1 1 C4 C 13 12.771 4 C25 bmse000832 1 73 1 1 1 C3 C 13 12.827 4 C26 bmse000832 1 74 1 1 1 C3 C 13 12.771 4 C26 bmse000832 1 75 1 1 1 C21 C 13 137.773 4 C27 bmse000832 1 76 1 1 1 C21 C 13 137.231 4 C27 bmse000832 1 77 1 1 1 C21 C 13 132.428 4 C27 bmse000832 1 78 1 1 1 C21 C 13 130.844 4 C27 bmse000832 1 79 1 1 1 C21 C 13 129.982 4 C27 bmse000832 1 80 1 1 1 C21 C 13 126.638 4 C27 bmse000832 1 81 1 1 1 C21 C 13 125.026 4 C27 bmse000832 1 82 1 1 1 C22 C 13 137.773 4 C28 bmse000832 1 83 1 1 1 C22 C 13 137.231 4 C28 bmse000832 1 84 1 1 1 C22 C 13 132.428 4 C28 bmse000832 1 85 1 1 1 C22 C 13 130.844 4 C28 bmse000832 1 86 1 1 1 C22 C 13 129.982 4 C28 bmse000832 1 87 1 1 1 C22 C 13 126.638 4 C28 bmse000832 1 88 1 1 1 C22 C 13 125.026 4 C28 bmse000832 1 89 1 1 1 C14 C 13 137.773 4 C29 bmse000832 1 90 1 1 1 C14 C 13 137.231 4 C29 bmse000832 1 91 1 1 1 C14 C 13 132.428 4 C29 bmse000832 1 92 1 1 1 C14 C 13 130.844 4 C29 bmse000832 1 93 1 1 1 C14 C 13 129.982 4 C29 bmse000832 1 94 1 1 1 C14 C 13 126.638 4 C29 bmse000832 1 95 1 1 1 C14 C 13 125.026 4 C29 bmse000832 1 96 1 1 1 C13 C 13 137.773 4 C30 bmse000832 1 97 1 1 1 C13 C 13 137.231 4 C30 bmse000832 1 98 1 1 1 C13 C 13 132.428 4 C30 bmse000832 1 99 1 1 1 C13 C 13 130.844 4 C30 bmse000832 1 100 1 1 1 C13 C 13 129.982 4 C30 bmse000832 1 101 1 1 1 C13 C 13 126.638 4 C30 bmse000832 1 102 1 1 1 C13 C 13 125.026 4 C30 bmse000832 1 103 1 1 1 C19 C 13 137.773 4 C31 bmse000832 1 104 1 1 1 C19 C 13 137.231 4 C31 bmse000832 1 105 1 1 1 C19 C 13 132.428 4 C31 bmse000832 1 106 1 1 1 C19 C 13 130.844 4 C31 bmse000832 1 107 1 1 1 C19 C 13 129.982 4 C31 bmse000832 1 108 1 1 1 C19 C 13 126.638 4 C31 bmse000832 1 109 1 1 1 C19 C 13 125.026 4 C31 bmse000832 1 110 1 1 1 C20 C 13 137.773 4 C32 bmse000832 1 111 1 1 1 C20 C 13 137.231 4 C32 bmse000832 1 112 1 1 1 C20 C 13 132.428 4 C32 bmse000832 1 113 1 1 1 C20 C 13 130.844 4 C32 bmse000832 1 114 1 1 1 C20 C 13 129.982 4 C32 bmse000832 1 115 1 1 1 C20 C 13 126.638 4 C32 bmse000832 1 116 1 1 1 C20 C 13 125.026 4 C32 bmse000832 1 117 1 1 1 C32 C 13 137.897 4 C33 bmse000832 1 118 1 1 1 C32 C 13 136.477 4 C33 bmse000832 1 119 1 1 1 C32 C 13 136.023 4 C33 bmse000832 1 120 1 1 1 C32 C 13 129.391 4 C33 bmse000832 1 121 1 1 1 C31 C 13 137.897 4 C34 bmse000832 1 122 1 1 1 C31 C 13 136.477 4 C34 bmse000832 1 123 1 1 1 C31 C 13 136.023 4 C34 bmse000832 1 124 1 1 1 C31 C 13 129.391 4 C34 bmse000832 1 125 1 1 1 C1 C 13 12.827 4 C35 bmse000832 1 126 1 1 1 C1 C 13 12.771 4 C35 bmse000832 1 127 1 1 1 C2 C 13 12.827 4 C36 bmse000832 1 128 1 1 1 C2 C 13 12.771 4 C36 bmse000832 1 129 1 1 1 C18 C 13 137.773 4 C37 bmse000832 1 130 1 1 1 C18 C 13 137.231 4 C37 bmse000832 1 131 1 1 1 C18 C 13 132.428 4 C37 bmse000832 1 132 1 1 1 C18 C 13 130.844 4 C37 bmse000832 1 133 1 1 1 C18 C 13 129.982 4 C37 bmse000832 1 134 1 1 1 C18 C 13 126.638 4 C37 bmse000832 1 135 1 1 1 C18 C 13 125.026 4 C37 bmse000832 1 136 1 1 1 C17 C 13 137.773 4 C38 bmse000832 1 137 1 1 1 C17 C 13 137.231 4 C38 bmse000832 1 138 1 1 1 C17 C 13 132.428 4 C38 bmse000832 1 139 1 1 1 C17 C 13 130.844 4 C38 bmse000832 1 140 1 1 1 C17 C 13 129.982 4 C38 bmse000832 1 141 1 1 1 C17 C 13 126.638 4 C38 bmse000832 1 142 1 1 1 C17 C 13 125.026 4 C38 bmse000832 1 143 1 1 1 C12 C 13 137.773 4 C39 bmse000832 1 144 1 1 1 C12 C 13 137.231 4 C39 bmse000832 1 145 1 1 1 C12 C 13 132.428 4 C39 bmse000832 1 146 1 1 1 C12 C 13 130.844 4 C39 bmse000832 1 147 1 1 1 C12 C 13 129.982 4 C39 bmse000832 1 148 1 1 1 C12 C 13 126.638 4 C39 bmse000832 1 149 1 1 1 C12 C 13 125.026 4 C39 bmse000832 1 150 1 1 1 C11 C 13 137.773 4 C40 bmse000832 1 151 1 1 1 C11 C 13 137.231 4 C40 bmse000832 1 152 1 1 1 C11 C 13 132.428 4 C40 bmse000832 1 153 1 1 1 C11 C 13 130.844 4 C40 bmse000832 1 154 1 1 1 C11 C 13 129.982 4 C40 bmse000832 1 155 1 1 1 C11 C 13 126.638 4 C40 bmse000832 1 156 1 1 1 C11 C 13 125.026 4 C40 bmse000832 1 157 1 1 1 H93 H 1 1.466 4 H41 bmse000832 1 158 1 1 1 H93 H 1 2.019 4 H41 bmse000832 1 159 1 1 1 H94 H 1 1.466 4 H42 bmse000832 1 160 1 1 1 H94 H 1 2.019 4 H42 bmse000832 1 161 1 1 1 H95 H 1 1.466 4 H43 bmse000832 1 162 1 1 1 H95 H 1 2.019 4 H43 bmse000832 1 163 1 1 1 H96 H 1 1.466 4 H44 bmse000832 1 164 1 1 1 H96 H 1 2.019 4 H44 bmse000832 1 165 1 1 1 H77 H 1 1.973 ? H45 bmse000832 1 166 1 1 1 H78 H 1 1.973 ? H46 bmse000832 1 167 1 1 1 H75 H 1 1.973 ? H47 bmse000832 1 168 1 1 1 H76 H 1 1.973 ? H48 bmse000832 1 169 1 1 1 H85 H 1 1.466 4 H49 bmse000832 1 170 1 1 1 H85 H 1 2.019 4 H49 bmse000832 1 171 1 1 1 H86 H 1 1.466 4 H50 bmse000832 1 172 1 1 1 H86 H 1 2.019 4 H50 bmse000832 1 173 1 1 1 H87 H 1 1.466 4 H51 bmse000832 1 174 1 1 1 H87 H 1 2.019 4 H51 bmse000832 1 175 1 1 1 H88 H 1 1.466 4 H52 bmse000832 1 176 1 1 1 H88 H 1 2.019 4 H52 bmse000832 1 177 1 1 1 H59 H 1 1.719 1 H53 bmse000832 1 178 1 1 1 H62 H 1 1.719 1 H54 bmse000832 1 179 1 1 1 H64 H 1 1.719 1 H55 bmse000832 1 180 1 1 1 H63 H 1 1.719 1 H56 bmse000832 1 181 1 1 1 H61 H 1 1.719 1 H57 bmse000832 1 182 1 1 1 H60 H 1 1.719 1 H58 bmse000832 1 183 1 1 1 H70 H 1 1.719 1 H59 bmse000832 1 184 1 1 1 H68 H 1 1.719 1 H60 bmse000832 1 185 1 1 1 H69 H 1 1.719 1 H61 bmse000832 1 186 1 1 1 H65 H 1 1.719 1 H62 bmse000832 1 187 1 1 1 H67 H 1 1.719 1 H63 bmse000832 1 188 1 1 1 H66 H 1 1.719 1 H64 bmse000832 1 189 1 1 1 H92 H 1 6.676 4 H65 bmse000832 1 190 1 1 1 H92 H 1 6.642 4 H65 bmse000832 1 191 1 1 1 H92 H 1 6.620 4 H65 bmse000832 1 192 1 1 1 H92 H 1 6.354 4 H65 bmse000832 1 193 1 1 1 H92 H 1 6.249 4 H65 bmse000832 1 194 1 1 1 H92 H 1 6.151 4 H65 bmse000832 1 195 1 1 1 H92 H 1 6.113 4 H65 bmse000832 1 196 1 1 1 H91 H 1 6.676 4 H66 bmse000832 1 197 1 1 1 H91 H 1 6.642 4 H66 bmse000832 1 198 1 1 1 H91 H 1 6.620 4 H66 bmse000832 1 199 1 1 1 H91 H 1 6.354 4 H66 bmse000832 1 200 1 1 1 H91 H 1 6.249 4 H66 bmse000832 1 201 1 1 1 H91 H 1 6.151 4 H66 bmse000832 1 202 1 1 1 H91 H 1 6.113 4 H66 bmse000832 1 203 1 1 1 H53 H 1 1.614 4 H67 bmse000832 1 204 1 1 1 H54 H 1 1.614 4 H68 bmse000832 1 205 1 1 1 H55 H 1 1.614 4 H69 bmse000832 1 206 1 1 1 H57 H 1 1.614 4 H70 bmse000832 1 207 1 1 1 H58 H 1 1.614 4 H71 bmse000832 1 208 1 1 1 H56 H 1 1.614 4 H72 bmse000832 1 209 1 1 1 H89 H 1 6.676 4 H73 bmse000832 1 210 1 1 1 H89 H 1 6.642 4 H73 bmse000832 1 211 1 1 1 H89 H 1 6.620 4 H73 bmse000832 1 212 1 1 1 H89 H 1 6.354 4 H73 bmse000832 1 213 1 1 1 H89 H 1 6.249 4 H73 bmse000832 1 214 1 1 1 H89 H 1 6.151 4 H73 bmse000832 1 215 1 1 1 H89 H 1 6.113 4 H73 bmse000832 1 216 1 1 1 H90 H 1 6.676 4 H74 bmse000832 1 217 1 1 1 H90 H 1 6.642 4 H74 bmse000832 1 218 1 1 1 H90 H 1 6.620 4 H74 bmse000832 1 219 1 1 1 H90 H 1 6.354 4 H74 bmse000832 1 220 1 1 1 H90 H 1 6.249 4 H74 bmse000832 1 221 1 1 1 H90 H 1 6.151 4 H74 bmse000832 1 222 1 1 1 H90 H 1 6.113 4 H74 bmse000832 1 223 1 1 1 H51 H 1 1.031 1 H75 bmse000832 1 224 1 1 1 H52 H 1 1.031 1 H76 bmse000832 1 225 1 1 1 H50 H 1 1.031 1 H77 bmse000832 1 226 1 1 1 H47 H 1 1.031 1 H78 bmse000832 1 227 1 1 1 H48 H 1 1.031 1 H79 bmse000832 1 228 1 1 1 H49 H 1 1.031 1 H80 bmse000832 1 229 1 1 1 H84 H 1 6.676 4 H81 bmse000832 1 230 1 1 1 H84 H 1 6.642 4 H81 bmse000832 1 231 1 1 1 H84 H 1 6.620 4 H81 bmse000832 1 232 1 1 1 H84 H 1 6.354 4 H81 bmse000832 1 233 1 1 1 H84 H 1 6.249 4 H81 bmse000832 1 234 1 1 1 H84 H 1 6.151 4 H81 bmse000832 1 235 1 1 1 H84 H 1 6.113 4 H81 bmse000832 1 236 1 1 1 H83 H 1 6.676 4 H82 bmse000832 1 237 1 1 1 H83 H 1 6.642 4 H82 bmse000832 1 238 1 1 1 H83 H 1 6.620 4 H82 bmse000832 1 239 1 1 1 H83 H 1 6.354 4 H82 bmse000832 1 240 1 1 1 H83 H 1 6.249 4 H82 bmse000832 1 241 1 1 1 H83 H 1 6.151 4 H82 bmse000832 1 242 1 1 1 H83 H 1 6.113 4 H82 bmse000832 1 243 1 1 1 H73 H 1 6.676 4 H83 bmse000832 1 244 1 1 1 H73 H 1 6.642 4 H83 bmse000832 1 245 1 1 1 H73 H 1 6.620 4 H83 bmse000832 1 246 1 1 1 H73 H 1 6.354 4 H83 bmse000832 1 247 1 1 1 H73 H 1 6.249 4 H83 bmse000832 1 248 1 1 1 H73 H 1 6.151 4 H83 bmse000832 1 249 1 1 1 H73 H 1 6.113 4 H83 bmse000832 1 250 1 1 1 H74 H 1 6.676 4 H84 bmse000832 1 251 1 1 1 H74 H 1 6.642 4 H84 bmse000832 1 252 1 1 1 H74 H 1 6.620 4 H84 bmse000832 1 253 1 1 1 H74 H 1 6.354 4 H84 bmse000832 1 254 1 1 1 H74 H 1 6.249 4 H84 bmse000832 1 255 1 1 1 H74 H 1 6.151 4 H84 bmse000832 1 256 1 1 1 H74 H 1 6.113 4 H84 bmse000832 1 257 1 1 1 H81 H 1 6.676 4 H85 bmse000832 1 258 1 1 1 H81 H 1 6.642 4 H85 bmse000832 1 259 1 1 1 H81 H 1 6.620 4 H85 bmse000832 1 260 1 1 1 H81 H 1 6.354 4 H85 bmse000832 1 261 1 1 1 H81 H 1 6.249 4 H85 bmse000832 1 262 1 1 1 H81 H 1 6.151 4 H85 bmse000832 1 263 1 1 1 H81 H 1 6.113 4 H85 bmse000832 1 264 1 1 1 H82 H 1 6.676 4 H86 bmse000832 1 265 1 1 1 H82 H 1 6.642 4 H86 bmse000832 1 266 1 1 1 H82 H 1 6.620 4 H86 bmse000832 1 267 1 1 1 H82 H 1 6.354 4 H86 bmse000832 1 268 1 1 1 H82 H 1 6.249 4 H86 bmse000832 1 269 1 1 1 H82 H 1 6.151 4 H86 bmse000832 1 270 1 1 1 H82 H 1 6.113 4 H86 bmse000832 1 271 1 1 1 H45 H 1 1.031 1 H87 bmse000832 1 272 1 1 1 H46 H 1 1.031 1 H88 bmse000832 1 273 1 1 1 H44 H 1 1.031 1 H89 bmse000832 1 274 1 1 1 H42 H 1 1.031 1 H90 bmse000832 1 275 1 1 1 H43 H 1 1.031 1 H91 bmse000832 1 276 1 1 1 H41 H 1 1.031 1 H92 bmse000832 1 277 1 1 1 H80 H 1 6.676 4 H93 bmse000832 1 278 1 1 1 H80 H 1 6.642 4 H93 bmse000832 1 279 1 1 1 H80 H 1 6.620 4 H93 bmse000832 1 280 1 1 1 H80 H 1 6.354 4 H93 bmse000832 1 281 1 1 1 H80 H 1 6.249 4 H93 bmse000832 1 282 1 1 1 H80 H 1 6.151 4 H93 bmse000832 1 283 1 1 1 H80 H 1 6.113 4 H93 bmse000832 1 284 1 1 1 H79 H 1 6.676 4 H94 bmse000832 1 285 1 1 1 H79 H 1 6.642 4 H94 bmse000832 1 286 1 1 1 H79 H 1 6.620 4 H94 bmse000832 1 287 1 1 1 H79 H 1 6.354 4 H94 bmse000832 1 288 1 1 1 H79 H 1 6.249 4 H94 bmse000832 1 289 1 1 1 H79 H 1 6.151 4 H94 bmse000832 1 290 1 1 1 H79 H 1 6.113 4 H94 bmse000832 1 291 1 1 1 H72 H 1 6.676 4 H95 bmse000832 1 292 1 1 1 H72 H 1 6.642 4 H95 bmse000832 1 293 1 1 1 H72 H 1 6.620 4 H95 bmse000832 1 294 1 1 1 H72 H 1 6.354 4 H95 bmse000832 1 295 1 1 1 H72 H 1 6.249 4 H95 bmse000832 1 296 1 1 1 H72 H 1 6.151 4 H95 bmse000832 1 297 1 1 1 H72 H 1 6.113 4 H95 bmse000832 1 298 1 1 1 H71 H 1 6.676 4 H96 bmse000832 1 299 1 1 1 H71 H 1 6.642 4 H96 bmse000832 1 300 1 1 1 H71 H 1 6.620 4 H96 bmse000832 1 301 1 1 1 H71 H 1 6.354 4 H96 bmse000832 1 302 1 1 1 H71 H 1 6.249 4 H96 bmse000832 1 303 1 1 1 H71 H 1 6.151 4 H96 bmse000832 1 304 1 1 1 H71 H 1 6.113 4 H96 bmse000832 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse000832 1 1 5 bmse000832 1 1 17 bmse000832 1 1 19 bmse000832 1 2 4 bmse000832 1 2 6 bmse000832 1 2 18 bmse000832 1 2 20 bmse000832 1 3 9 bmse000832 1 3 13 bmse000832 1 3 21 bmse000832 1 3 25 bmse000832 1 3 63 bmse000832 1 3 67 bmse000832 1 3 117 bmse000832 1 3 121 bmse000832 1 4 10 bmse000832 1 4 14 bmse000832 1 4 22 bmse000832 1 4 26 bmse000832 1 4 64 bmse000832 1 4 68 bmse000832 1 4 118 bmse000832 1 4 122 bmse000832 1 5 11 bmse000832 1 5 15 bmse000832 1 5 23 bmse000832 1 5 27 bmse000832 1 5 65 bmse000832 1 5 69 bmse000832 1 5 119 bmse000832 1 5 123 bmse000832 1 6 12 bmse000832 1 6 16 bmse000832 1 6 24 bmse000832 1 6 28 bmse000832 1 6 66 bmse000832 1 6 70 bmse000832 1 6 120 bmse000832 1 6 124 bmse000832 1 7 33 bmse000832 1 7 40 bmse000832 1 7 49 bmse000832 1 7 56 bmse000832 1 7 75 bmse000832 1 7 82 bmse000832 1 7 89 bmse000832 1 7 96 bmse000832 1 7 103 bmse000832 1 7 110 bmse000832 1 7 129 bmse000832 1 7 136 bmse000832 1 7 143 bmse000832 1 7 150 bmse000832 1 8 34 bmse000832 1 8 41 bmse000832 1 8 50 bmse000832 1 8 57 bmse000832 1 8 76 bmse000832 1 8 83 bmse000832 1 8 90 bmse000832 1 8 97 bmse000832 1 8 104 bmse000832 1 8 111 bmse000832 1 8 130 bmse000832 1 8 137 bmse000832 1 8 144 bmse000832 1 8 151 bmse000832 1 9 35 bmse000832 1 9 42 bmse000832 1 9 51 bmse000832 1 9 58 bmse000832 1 9 77 bmse000832 1 9 84 bmse000832 1 9 91 bmse000832 1 9 98 bmse000832 1 9 105 bmse000832 1 9 112 bmse000832 1 9 131 bmse000832 1 9 138 bmse000832 1 9 145 bmse000832 1 9 152 bmse000832 1 10 36 bmse000832 1 10 43 bmse000832 1 10 52 bmse000832 1 10 59 bmse000832 1 10 78 bmse000832 1 10 85 bmse000832 1 10 92 bmse000832 1 10 99 bmse000832 1 10 106 bmse000832 1 10 113 bmse000832 1 10 132 bmse000832 1 10 139 bmse000832 1 10 146 bmse000832 1 10 153 bmse000832 1 11 37 bmse000832 1 11 44 bmse000832 1 11 53 bmse000832 1 11 60 bmse000832 1 11 79 bmse000832 1 11 86 bmse000832 1 11 93 bmse000832 1 11 100 bmse000832 1 11 107 bmse000832 1 11 114 bmse000832 1 11 133 bmse000832 1 11 140 bmse000832 1 11 147 bmse000832 1 11 154 bmse000832 1 12 38 bmse000832 1 12 45 bmse000832 1 12 54 bmse000832 1 12 61 bmse000832 1 12 80 bmse000832 1 12 87 bmse000832 1 12 94 bmse000832 1 12 101 bmse000832 1 12 108 bmse000832 1 12 115 bmse000832 1 12 134 bmse000832 1 12 141 bmse000832 1 12 148 bmse000832 1 12 155 bmse000832 1 13 39 bmse000832 1 13 46 bmse000832 1 13 55 bmse000832 1 13 62 bmse000832 1 13 81 bmse000832 1 13 88 bmse000832 1 13 95 bmse000832 1 13 102 bmse000832 1 13 109 bmse000832 1 13 116 bmse000832 1 13 135 bmse000832 1 13 142 bmse000832 1 13 149 bmse000832 1 13 156 bmse000832 1 14 71 bmse000832 1 14 73 bmse000832 1 14 125 bmse000832 1 14 127 bmse000832 1 15 72 bmse000832 1 15 74 bmse000832 1 15 126 bmse000832 1 15 128 bmse000832 1 16 157 bmse000832 1 16 159 bmse000832 1 16 161 bmse000832 1 16 163 bmse000832 1 16 169 bmse000832 1 16 171 bmse000832 1 16 173 bmse000832 1 16 175 bmse000832 1 17 158 bmse000832 1 17 160 bmse000832 1 17 162 bmse000832 1 17 164 bmse000832 1 17 170 bmse000832 1 17 172 bmse000832 1 17 174 bmse000832 1 17 176 bmse000832 1 18 165 bmse000832 1 18 166 bmse000832 1 18 167 bmse000832 1 18 168 bmse000832 1 19 189 bmse000832 1 19 196 bmse000832 1 19 209 bmse000832 1 19 216 bmse000832 1 19 229 bmse000832 1 19 236 bmse000832 1 19 243 bmse000832 1 19 250 bmse000832 1 19 257 bmse000832 1 19 264 bmse000832 1 19 277 bmse000832 1 19 284 bmse000832 1 19 291 bmse000832 1 19 298 bmse000832 1 20 190 bmse000832 1 20 197 bmse000832 1 20 210 bmse000832 1 20 217 bmse000832 1 20 230 bmse000832 1 20 237 bmse000832 1 20 244 bmse000832 1 20 251 bmse000832 1 20 258 bmse000832 1 20 265 bmse000832 1 20 278 bmse000832 1 20 285 bmse000832 1 20 292 bmse000832 1 20 299 bmse000832 1 21 191 bmse000832 1 21 198 bmse000832 1 21 211 bmse000832 1 21 218 bmse000832 1 21 231 bmse000832 1 21 238 bmse000832 1 21 245 bmse000832 1 21 252 bmse000832 1 21 259 bmse000832 1 21 266 bmse000832 1 21 279 bmse000832 1 21 286 bmse000832 1 21 293 bmse000832 1 21 300 bmse000832 1 22 192 bmse000832 1 22 199 bmse000832 1 22 212 bmse000832 1 22 219 bmse000832 1 22 232 bmse000832 1 22 239 bmse000832 1 22 246 bmse000832 1 22 253 bmse000832 1 22 260 bmse000832 1 22 267 bmse000832 1 22 280 bmse000832 1 22 287 bmse000832 1 22 294 bmse000832 1 22 301 bmse000832 1 23 193 bmse000832 1 23 200 bmse000832 1 23 213 bmse000832 1 23 220 bmse000832 1 23 233 bmse000832 1 23 240 bmse000832 1 23 247 bmse000832 1 23 254 bmse000832 1 23 261 bmse000832 1 23 268 bmse000832 1 23 281 bmse000832 1 23 288 bmse000832 1 23 295 bmse000832 1 23 302 bmse000832 1 24 194 bmse000832 1 24 201 bmse000832 1 24 214 bmse000832 1 24 221 bmse000832 1 24 234 bmse000832 1 24 241 bmse000832 1 24 248 bmse000832 1 24 255 bmse000832 1 24 262 bmse000832 1 24 269 bmse000832 1 24 282 bmse000832 1 24 289 bmse000832 1 24 296 bmse000832 1 24 303 bmse000832 1 25 195 bmse000832 1 25 202 bmse000832 1 25 215 bmse000832 1 25 222 bmse000832 1 25 235 bmse000832 1 25 242 bmse000832 1 25 249 bmse000832 1 25 256 bmse000832 1 25 263 bmse000832 1 25 270 bmse000832 1 25 283 bmse000832 1 25 290 bmse000832 1 25 297 bmse000832 1 25 304 bmse000832 1 26 203 bmse000832 1 26 204 bmse000832 1 26 205 bmse000832 1 26 206 bmse000832 1 26 207 bmse000832 1 26 208 bmse000832 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 bmse000832 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000832 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000832 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000832 1 2 bmse000832 1 3 bmse000832 1 4 bmse000832 1 5 bmse000832 1 6 bmse000832 1 7 bmse000832 1 8 bmse000832 1 9 bmse000832 1 10 bmse000832 1 11 bmse000832 1 12 bmse000832 1 13 bmse000832 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 0.5 ? integration bmse000832 1 2 1.7 ? integration bmse000832 1 3 1.5 ? integration bmse000832 1 4 2 0.5 integration bmse000832 1 5 2 0.5 integration bmse000832 1 6 5 0.5 integration bmse000832 1 7 0.4 ? integration bmse000832 1 8 4.5 ? integration bmse000832 1 9 12 0.5 integration bmse000832 1 10 6 0.5 integration bmse000832 1 11 5 0.5 integration bmse000832 1 12 4.5 ? integration bmse000832 1 13 13 0.5 integration bmse000832 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 6.676 s bmse000832 1 2 1 6.642 m bmse000832 1 3 1 6.620 m bmse000832 1 4 1 6.354 d bmse000832 1 5 1 6.249 m bmse000832 1 6 1 6.151 m bmse000832 1 7 1 6.113 s bmse000832 1 8 1 2.019 t bmse000832 1 9 1 1.973 s bmse000832 1 10 1 1.719 s bmse000832 1 11 1 1.614 m bmse000832 1 12 1 1.466 m bmse000832 1 13 1 1.031 s bmse000832 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 6.676 1 1 1 1 ? bmse000832 1 1 1 6.676 1 1 1 1 H89 bmse000832 1 1 1 6.676 1 1 1 1 H90 bmse000832 1 1 1 6.676 1 1 1 1 H84 bmse000832 1 1 1 6.676 1 1 1 1 H83 bmse000832 1 1 1 6.676 1 1 1 1 H73 bmse000832 1 1 1 6.676 1 1 1 1 H74 bmse000832 1 1 1 6.676 1 1 1 1 H81 bmse000832 1 1 1 6.676 1 1 1 1 H82 bmse000832 1 1 1 6.676 1 1 1 1 H80 bmse000832 1 1 1 6.676 1 1 1 1 H79 bmse000832 1 1 1 6.676 1 1 1 1 H72 bmse000832 1 1 1 6.676 1 1 1 1 H71 bmse000832 1 2 1 6.642 1 1 1 1 ? bmse000832 1 2 1 6.642 1 1 1 1 H89 bmse000832 1 2 1 6.642 1 1 1 1 H90 bmse000832 1 2 1 6.642 1 1 1 1 H84 bmse000832 1 2 1 6.642 1 1 1 1 H83 bmse000832 1 2 1 6.642 1 1 1 1 H73 bmse000832 1 2 1 6.642 1 1 1 1 H74 bmse000832 1 2 1 6.642 1 1 1 1 H81 bmse000832 1 2 1 6.642 1 1 1 1 H82 bmse000832 1 2 1 6.642 1 1 1 1 H80 bmse000832 1 2 1 6.642 1 1 1 1 H79 bmse000832 1 2 1 6.642 1 1 1 1 H72 bmse000832 1 2 1 6.642 1 1 1 1 H71 bmse000832 1 3 1 6.620 1 1 1 1 ? bmse000832 1 3 1 6.620 1 1 1 1 H89 bmse000832 1 3 1 6.620 1 1 1 1 H90 bmse000832 1 3 1 6.620 1 1 1 1 H84 bmse000832 1 3 1 6.620 1 1 1 1 H83 bmse000832 1 3 1 6.620 1 1 1 1 H73 bmse000832 1 3 1 6.620 1 1 1 1 H74 bmse000832 1 3 1 6.620 1 1 1 1 H81 bmse000832 1 3 1 6.620 1 1 1 1 H82 bmse000832 1 3 1 6.620 1 1 1 1 H80 bmse000832 1 3 1 6.620 1 1 1 1 H79 bmse000832 1 3 1 6.620 1 1 1 1 H72 bmse000832 1 3 1 6.620 1 1 1 1 H71 bmse000832 1 4 1 6.354 1 1 1 1 ? bmse000832 1 4 1 6.354 1 1 1 1 H89 bmse000832 1 4 1 6.354 1 1 1 1 H90 bmse000832 1 4 1 6.354 1 1 1 1 H84 bmse000832 1 4 1 6.354 1 1 1 1 H83 bmse000832 1 4 1 6.354 1 1 1 1 H73 bmse000832 1 4 1 6.354 1 1 1 1 H74 bmse000832 1 4 1 6.354 1 1 1 1 H81 bmse000832 1 4 1 6.354 1 1 1 1 H82 bmse000832 1 4 1 6.354 1 1 1 1 H80 bmse000832 1 4 1 6.354 1 1 1 1 H79 bmse000832 1 4 1 6.354 1 1 1 1 H72 bmse000832 1 4 1 6.354 1 1 1 1 H71 bmse000832 1 5 1 6.249 1 1 1 1 ? bmse000832 1 5 1 6.249 1 1 1 1 H89 bmse000832 1 5 1 6.249 1 1 1 1 H90 bmse000832 1 5 1 6.249 1 1 1 1 H84 bmse000832 1 5 1 6.249 1 1 1 1 H83 bmse000832 1 5 1 6.249 1 1 1 1 H73 bmse000832 1 5 1 6.249 1 1 1 1 H74 bmse000832 1 5 1 6.249 1 1 1 1 H81 bmse000832 1 5 1 6.249 1 1 1 1 H82 bmse000832 1 5 1 6.249 1 1 1 1 H80 bmse000832 1 5 1 6.249 1 1 1 1 H79 bmse000832 1 5 1 6.249 1 1 1 1 H72 bmse000832 1 5 1 6.249 1 1 1 1 H71 bmse000832 1 6 1 6.151 1 1 1 1 ? bmse000832 1 6 1 6.151 1 1 1 1 H89 bmse000832 1 6 1 6.151 1 1 1 1 H90 bmse000832 1 6 1 6.151 1 1 1 1 H84 bmse000832 1 6 1 6.151 1 1 1 1 H83 bmse000832 1 6 1 6.151 1 1 1 1 H73 bmse000832 1 6 1 6.151 1 1 1 1 H74 bmse000832 1 6 1 6.151 1 1 1 1 H81 bmse000832 1 6 1 6.151 1 1 1 1 H82 bmse000832 1 6 1 6.151 1 1 1 1 H80 bmse000832 1 6 1 6.151 1 1 1 1 H79 bmse000832 1 6 1 6.151 1 1 1 1 H72 bmse000832 1 6 1 6.151 1 1 1 1 H71 bmse000832 1 7 1 6.113 1 1 1 1 ? bmse000832 1 7 1 6.113 1 1 1 1 H89 bmse000832 1 7 1 6.113 1 1 1 1 H90 bmse000832 1 7 1 6.113 1 1 1 1 H84 bmse000832 1 7 1 6.113 1 1 1 1 H83 bmse000832 1 7 1 6.113 1 1 1 1 H73 bmse000832 1 7 1 6.113 1 1 1 1 H74 bmse000832 1 7 1 6.113 1 1 1 1 H81 bmse000832 1 7 1 6.113 1 1 1 1 H82 bmse000832 1 7 1 6.113 1 1 1 1 H80 bmse000832 1 7 1 6.113 1 1 1 1 H79 bmse000832 1 7 1 6.113 1 1 1 1 H72 bmse000832 1 7 1 6.113 1 1 1 1 H71 bmse000832 1 8 1 2.019 1 1 1 1 H93 bmse000832 1 8 1 2.019 1 1 1 1 H94 bmse000832 1 8 1 2.019 1 1 1 1 H95 bmse000832 1 8 1 2.019 1 1 1 1 H96 bmse000832 1 8 1 2.019 1 1 1 1 H85 bmse000832 1 8 1 2.019 1 1 1 1 H86 bmse000832 1 8 1 2.019 1 1 1 1 H87 bmse000832 1 8 1 2.019 1 1 1 1 H88 bmse000832 1 9 1 1.973 1 1 1 1 H77 bmse000832 1 9 1 1.973 1 1 1 1 H78 bmse000832 1 9 1 1.973 1 1 1 1 H75 bmse000832 1 9 1 1.973 1 1 1 1 H76 bmse000832 1 10 1 1.719 1 1 1 1 H59 bmse000832 1 10 1 1.719 1 1 1 1 H62 bmse000832 1 10 1 1.719 1 1 1 1 H64 bmse000832 1 10 1 1.719 1 1 1 1 H63 bmse000832 1 10 1 1.719 1 1 1 1 H61 bmse000832 1 10 1 1.719 1 1 1 1 H60 bmse000832 1 10 1 1.719 1 1 1 1 H70 bmse000832 1 10 1 1.719 1 1 1 1 H68 bmse000832 1 10 1 1.719 1 1 1 1 H69 bmse000832 1 10 1 1.719 1 1 1 1 H65 bmse000832 1 10 1 1.719 1 1 1 1 H67 bmse000832 1 10 1 1.719 1 1 1 1 H66 bmse000832 1 11 1 1.614 1 1 1 1 H53 bmse000832 1 11 1 1.614 1 1 1 1 H54 bmse000832 1 11 1 1.614 1 1 1 1 H55 bmse000832 1 11 1 1.614 1 1 1 1 H57 bmse000832 1 11 1 1.614 1 1 1 1 H58 bmse000832 1 11 1 1.614 1 1 1 1 H56 bmse000832 1 12 1 1.466 1 1 1 1 H93 bmse000832 1 12 1 1.466 1 1 1 1 H94 bmse000832 1 12 1 1.466 1 1 1 1 H95 bmse000832 1 12 1 1.466 1 1 1 1 H96 bmse000832 1 12 1 1.466 1 1 1 1 H85 bmse000832 1 12 1 1.466 1 1 1 1 H86 bmse000832 1 12 1 1.466 1 1 1 1 H87 bmse000832 1 12 1 1.466 1 1 1 1 H88 bmse000832 1 13 1 1.031 1 1 1 1 H51 bmse000832 1 13 1 1.031 1 1 1 1 H52 bmse000832 1 13 1 1.031 1 1 1 1 H50 bmse000832 1 13 1 1.031 1 1 1 1 H47 bmse000832 1 13 1 1.031 1 1 1 1 H48 bmse000832 1 13 1 1.031 1 1 1 1 H49 bmse000832 1 13 1 1.031 1 1 1 1 H45 bmse000832 1 13 1 1.031 1 1 1 1 H46 bmse000832 1 13 1 1.031 1 1 1 1 H44 bmse000832 1 13 1 1.031 1 1 1 1 H42 bmse000832 1 13 1 1.031 1 1 1 1 H43 bmse000832 1 13 1 1.031 1 1 1 1 H41 bmse000832 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000832 1 2 bmse000832 1 3 bmse000832 1 4 bmse000832 1 5 bmse000832 1 6 bmse000832 1 7 bmse000832 1 8 bmse000832 1 9 bmse000832 1 10 bmse000832 1 11 bmse000832 1 12 bmse000832 1 13 bmse000832 1 14 bmse000832 1 15 bmse000832 1 16 bmse000832 1 17 bmse000832 1 18 bmse000832 1 19 bmse000832 1 20 bmse000832 1 21 bmse000832 1 22 bmse000832 1 23 bmse000832 1 24 bmse000832 1 25 bmse000832 1 26 bmse000832 1 27 bmse000832 1 28 bmse000832 1 29 bmse000832 1 30 bmse000832 1 31 bmse000832 1 32 bmse000832 1 33 bmse000832 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 2.893 Height bmse000832 1 2 3.852 Height bmse000832 1 3 5.538 Height bmse000832 1 4 3.949 Height bmse000832 1 5 7.075 Height bmse000832 1 6 6.523 Height bmse000832 1 7 5.308 Height bmse000832 1 8 3.221 Height bmse000832 1 9 3.048 Height bmse000832 1 10 1.793 Height bmse000832 1 11 12.524 Height bmse000832 1 12 14.843 Height bmse000832 1 13 2.482 Height bmse000832 1 14 5.547 Height bmse000832 1 15 11.189 Height bmse000832 1 16 6.274 Height bmse000832 1 17 2.255 Height bmse000832 1 18 76.471 Height bmse000832 1 19 38.868 Height bmse000832 1 20 2.104 Height bmse000832 1 21 5.649 Height bmse000832 1 22 5.644 Height bmse000832 1 23 7.825 Height bmse000832 1 24 5.724 Height bmse000832 1 25 6.778 Height bmse000832 1 26 2.912 Height bmse000832 1 27 1.441 Height bmse000832 1 28 9.795 Height bmse000832 1 29 7.664 Height bmse000832 1 30 8.373 Height bmse000832 1 31 6.962 Height bmse000832 1 32 7.048 Height bmse000832 1 33 102.615 Height bmse000832 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 6.674 bmse000832 1 2 1 6.651 bmse000832 1 3 1 6.642 bmse000832 1 4 1 6.636 bmse000832 1 5 1 6.621 bmse000832 1 6 1 6.370 bmse000832 1 7 1 6.340 bmse000832 1 8 1 6.259 bmse000832 1 9 1 6.241 bmse000832 1 10 1 6.191 bmse000832 1 11 1 6.159 bmse000832 1 12 1 6.145 bmse000832 1 13 1 6.113 bmse000832 1 14 1 2.030 bmse000832 1 15 1 2.019 bmse000832 1 16 1 2.007 bmse000832 1 17 1 1.992 bmse000832 1 18 1 1.972 bmse000832 1 19 1 1.718 bmse000832 1 20 1 1.638 bmse000832 1 21 1 1.625 bmse000832 1 22 1 1.618 bmse000832 1 23 1 1.614 bmse000832 1 24 1 1.607 bmse000832 1 25 1 1.601 bmse000832 1 26 1 1.589 bmse000832 1 27 1 1.575 bmse000832 1 28 1 1.478 bmse000832 1 29 1 1.471 bmse000832 1 30 1 1.465 bmse000832 1 31 1 1.460 bmse000832 1 32 1 1.453 bmse000832 1 33 1 1.028 bmse000832 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 bmse000832 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000832 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000832 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000832 2 2 bmse000832 2 3 bmse000832 2 4 bmse000832 2 5 bmse000832 2 6 bmse000832 2 7 bmse000832 2 8 bmse000832 2 9 bmse000832 2 10 bmse000832 2 11 bmse000832 2 12 bmse000832 2 13 bmse000832 2 14 bmse000832 2 15 bmse000832 2 16 bmse000832 2 17 bmse000832 2 18 bmse000832 2 19 bmse000832 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 137.897 bmse000832 2 2 1 137.773 bmse000832 2 3 1 137.231 bmse000832 2 4 1 136.477 bmse000832 2 5 1 136.023 bmse000832 2 6 1 132.428 bmse000832 2 7 1 130.844 bmse000832 2 8 1 129.982 bmse000832 2 9 1 129.391 bmse000832 2 10 1 126.638 bmse000832 2 11 1 125.026 bmse000832 2 12 1 39.616 bmse000832 2 13 1 34.269 bmse000832 2 14 1 33.107 bmse000832 2 15 1 28.975 bmse000832 2 16 1 21.788 bmse000832 2 17 1 19.254 bmse000832 2 18 1 12.827 bmse000832 2 19 1 12.771 bmse000832 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 137.897 1 1 1 1 C36 4 bmse000832 2 1 1 137.897 1 1 1 1 C35 4 bmse000832 2 1 1 137.897 1 1 1 1 C33 4 bmse000832 2 1 1 137.897 1 1 1 1 C34 4 bmse000832 2 1 1 137.897 1 1 1 1 C32 4 bmse000832 2 1 1 137.897 1 1 1 1 C31 4 bmse000832 2 1 1 137.897 1 1 1 1 C37 4 bmse000832 2 1 1 137.897 1 1 1 1 C38 4 bmse000832 2 2 1 137.773 1 1 1 1 C28 4 bmse000832 2 2 1 137.773 1 1 1 1 C27 4 bmse000832 2 2 1 137.773 1 1 1 1 C26 4 bmse000832 2 2 1 137.773 1 1 1 1 C25 4 bmse000832 2 2 1 137.773 1 1 1 1 C21 4 bmse000832 2 2 1 137.773 1 1 1 1 C22 4 bmse000832 2 2 1 137.773 1 1 1 1 C14 4 bmse000832 2 2 1 137.773 1 1 1 1 C13 4 bmse000832 2 2 1 137.773 1 1 1 1 C19 4 bmse000832 2 2 1 137.773 1 1 1 1 C20 4 bmse000832 2 2 1 137.773 1 1 1 1 C18 4 bmse000832 2 2 1 137.773 1 1 1 1 C17 4 bmse000832 2 2 1 137.773 1 1 1 1 C12 4 bmse000832 2 2 1 137.773 1 1 1 1 C11 4 bmse000832 2 3 1 137.231 1 1 1 1 C28 4 bmse000832 2 3 1 137.231 1 1 1 1 C27 4 bmse000832 2 3 1 137.231 1 1 1 1 C26 4 bmse000832 2 3 1 137.231 1 1 1 1 C25 4 bmse000832 2 3 1 137.231 1 1 1 1 C21 4 bmse000832 2 3 1 137.231 1 1 1 1 C22 4 bmse000832 2 3 1 137.231 1 1 1 1 C14 4 bmse000832 2 3 1 137.231 1 1 1 1 C13 4 bmse000832 2 3 1 137.231 1 1 1 1 C19 4 bmse000832 2 3 1 137.231 1 1 1 1 C20 4 bmse000832 2 3 1 137.231 1 1 1 1 C18 4 bmse000832 2 3 1 137.231 1 1 1 1 C17 4 bmse000832 2 3 1 137.231 1 1 1 1 C12 4 bmse000832 2 3 1 137.231 1 1 1 1 C11 4 bmse000832 2 4 1 136.477 1 1 1 1 C36 4 bmse000832 2 4 1 136.477 1 1 1 1 C35 4 bmse000832 2 4 1 136.477 1 1 1 1 C33 4 bmse000832 2 4 1 136.477 1 1 1 1 C34 4 bmse000832 2 4 1 136.477 1 1 1 1 C32 4 bmse000832 2 4 1 136.477 1 1 1 1 C31 4 bmse000832 2 4 1 136.477 1 1 1 1 C37 4 bmse000832 2 4 1 136.477 1 1 1 1 C38 4 bmse000832 2 5 1 136.023 1 1 1 1 C36 4 bmse000832 2 5 1 136.023 1 1 1 1 C35 4 bmse000832 2 5 1 136.023 1 1 1 1 C33 4 bmse000832 2 5 1 136.023 1 1 1 1 C34 4 bmse000832 2 5 1 136.023 1 1 1 1 C32 4 bmse000832 2 5 1 136.023 1 1 1 1 C31 4 bmse000832 2 5 1 136.023 1 1 1 1 C37 4 bmse000832 2 5 1 136.023 1 1 1 1 C38 4 bmse000832 2 6 1 132.428 1 1 1 1 C28 4 bmse000832 2 6 1 132.428 1 1 1 1 C27 4 bmse000832 2 6 1 132.428 1 1 1 1 C26 4 bmse000832 2 6 1 132.428 1 1 1 1 C25 4 bmse000832 2 6 1 132.428 1 1 1 1 C21 4 bmse000832 2 6 1 132.428 1 1 1 1 C22 4 bmse000832 2 6 1 132.428 1 1 1 1 C14 4 bmse000832 2 6 1 132.428 1 1 1 1 C13 4 bmse000832 2 6 1 132.428 1 1 1 1 C19 4 bmse000832 2 6 1 132.428 1 1 1 1 C20 4 bmse000832 2 6 1 132.428 1 1 1 1 C18 4 bmse000832 2 6 1 132.428 1 1 1 1 C17 4 bmse000832 2 6 1 132.428 1 1 1 1 C12 4 bmse000832 2 6 1 132.428 1 1 1 1 C11 4 bmse000832 2 7 1 130.844 1 1 1 1 C28 4 bmse000832 2 7 1 130.844 1 1 1 1 C27 4 bmse000832 2 7 1 130.844 1 1 1 1 C26 4 bmse000832 2 7 1 130.844 1 1 1 1 C25 4 bmse000832 2 7 1 130.844 1 1 1 1 C21 4 bmse000832 2 7 1 130.844 1 1 1 1 C22 4 bmse000832 2 7 1 130.844 1 1 1 1 C14 4 bmse000832 2 7 1 130.844 1 1 1 1 C13 4 bmse000832 2 7 1 130.844 1 1 1 1 C19 4 bmse000832 2 7 1 130.844 1 1 1 1 C20 4 bmse000832 2 7 1 130.844 1 1 1 1 C18 4 bmse000832 2 7 1 130.844 1 1 1 1 C17 4 bmse000832 2 7 1 130.844 1 1 1 1 C12 4 bmse000832 2 7 1 130.844 1 1 1 1 C11 4 bmse000832 2 8 1 129.982 1 1 1 1 C28 4 bmse000832 2 8 1 129.982 1 1 1 1 C27 4 bmse000832 2 8 1 129.982 1 1 1 1 C26 4 bmse000832 2 8 1 129.982 1 1 1 1 C25 4 bmse000832 2 8 1 129.982 1 1 1 1 C21 4 bmse000832 2 8 1 129.982 1 1 1 1 C22 4 bmse000832 2 8 1 129.982 1 1 1 1 C14 4 bmse000832 2 8 1 129.982 1 1 1 1 C13 4 bmse000832 2 8 1 129.982 1 1 1 1 C19 4 bmse000832 2 8 1 129.982 1 1 1 1 C20 4 bmse000832 2 8 1 129.982 1 1 1 1 C18 4 bmse000832 2 8 1 129.982 1 1 1 1 C17 4 bmse000832 2 8 1 129.982 1 1 1 1 C12 4 bmse000832 2 8 1 129.982 1 1 1 1 C11 4 bmse000832 2 9 1 129.391 1 1 1 1 C36 4 bmse000832 2 9 1 129.391 1 1 1 1 C35 4 bmse000832 2 9 1 129.391 1 1 1 1 C33 4 bmse000832 2 9 1 129.391 1 1 1 1 C34 4 bmse000832 2 9 1 129.391 1 1 1 1 C32 4 bmse000832 2 9 1 129.391 1 1 1 1 C31 4 bmse000832 2 9 1 129.391 1 1 1 1 C37 4 bmse000832 2 9 1 129.391 1 1 1 1 C38 4 bmse000832 2 10 1 126.638 1 1 1 1 C28 4 bmse000832 2 10 1 126.638 1 1 1 1 C27 4 bmse000832 2 10 1 126.638 1 1 1 1 C26 4 bmse000832 2 10 1 126.638 1 1 1 1 C25 4 bmse000832 2 10 1 126.638 1 1 1 1 C21 4 bmse000832 2 10 1 126.638 1 1 1 1 C22 4 bmse000832 2 10 1 126.638 1 1 1 1 C14 4 bmse000832 2 10 1 126.638 1 1 1 1 C13 4 bmse000832 2 10 1 126.638 1 1 1 1 C19 4 bmse000832 2 10 1 126.638 1 1 1 1 C20 4 bmse000832 2 10 1 126.638 1 1 1 1 C18 4 bmse000832 2 10 1 126.638 1 1 1 1 C17 4 bmse000832 2 10 1 126.638 1 1 1 1 C12 4 bmse000832 2 10 1 126.638 1 1 1 1 C11 4 bmse000832 2 11 1 125.026 1 1 1 1 C28 4 bmse000832 2 11 1 125.026 1 1 1 1 C27 4 bmse000832 2 11 1 125.026 1 1 1 1 C26 4 bmse000832 2 11 1 125.026 1 1 1 1 C25 4 bmse000832 2 11 1 125.026 1 1 1 1 C21 4 bmse000832 2 11 1 125.026 1 1 1 1 C22 4 bmse000832 2 11 1 125.026 1 1 1 1 C14 4 bmse000832 2 11 1 125.026 1 1 1 1 C13 4 bmse000832 2 11 1 125.026 1 1 1 1 C19 4 bmse000832 2 11 1 125.026 1 1 1 1 C20 4 bmse000832 2 11 1 125.026 1 1 1 1 C18 4 bmse000832 2 11 1 125.026 1 1 1 1 C17 4 bmse000832 2 11 1 125.026 1 1 1 1 C12 4 bmse000832 2 11 1 125.026 1 1 1 1 C11 4 bmse000832 2 12 1 39.616 1 1 1 1 C24 4 bmse000832 2 12 1 39.616 1 1 1 1 C30 4 bmse000832 2 12 1 39.616 1 1 1 1 C29 4 bmse000832 2 12 1 39.616 1 1 1 1 C23 4 bmse000832 2 13 1 34.269 1 1 1 1 C39 1 bmse000832 2 13 1 34.269 1 1 1 1 C40 1 bmse000832 2 14 1 33.107 1 1 1 1 C24 4 bmse000832 2 14 1 33.107 1 1 1 1 C30 4 bmse000832 2 14 1 33.107 1 1 1 1 C29 4 bmse000832 2 14 1 33.107 1 1 1 1 C23 4 bmse000832 2 15 1 28.975 1 1 1 1 C9 4 bmse000832 2 15 1 28.975 1 1 1 1 C10 4 bmse000832 2 15 1 28.975 1 1 1 1 C7 4 bmse000832 2 15 1 28.975 1 1 1 1 C8 4 bmse000832 2 16 1 21.788 1 1 1 1 C6 1 bmse000832 2 16 1 21.788 1 1 1 1 C5 1 bmse000832 2 17 1 19.254 1 1 1 1 C15 1 bmse000832 2 17 1 19.254 1 1 1 1 C16 1 bmse000832 2 18 1 12.827 1 1 1 1 C4 4 bmse000832 2 18 1 12.827 1 1 1 1 C3 4 bmse000832 2 18 1 12.827 1 1 1 1 C1 4 bmse000832 2 18 1 12.827 1 1 1 1 C2 4 bmse000832 2 19 1 12.771 1 1 1 1 C4 4 bmse000832 2 19 1 12.771 1 1 1 1 C3 4 bmse000832 2 19 1 12.771 1 1 1 1 C1 4 bmse000832 2 19 1 12.771 1 1 1 1 C2 4 bmse000832 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000832 2 2 bmse000832 2 3 bmse000832 2 4 bmse000832 2 5 bmse000832 2 6 bmse000832 2 7 bmse000832 2 8 bmse000832 2 9 bmse000832 2 10 bmse000832 2 11 bmse000832 2 12 bmse000832 2 13 bmse000832 2 14 bmse000832 2 15 bmse000832 2 16 bmse000832 2 17 bmse000832 2 18 bmse000832 2 19 bmse000832 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 13.258 Height bmse000832 2 2 17.252 Height bmse000832 2 3 15.976 Height bmse000832 2 4 11.038 Height bmse000832 2 5 12.739 Height bmse000832 2 6 15.766 Height bmse000832 2 7 16.569 Height bmse000832 2 8 16.583 Height bmse000832 2 9 13.488 Height bmse000832 2 10 16.300 Height bmse000832 2 11 15.343 Height bmse000832 2 12 22.756 Height bmse000832 2 13 23.956 Height bmse000832 2 14 19.469 Height bmse000832 2 15 40.360 Height bmse000832 2 16 27.049 Height bmse000832 2 17 17.292 Height bmse000832 2 18 18.846 Height bmse000832 2 19 20.536 Height bmse000832 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 1 137.917 bmse000832 2 2 1 137.794 bmse000832 2 3 1 137.252 bmse000832 2 4 1 136.497 bmse000832 2 5 1 136.042 bmse000832 2 6 1 132.443 bmse000832 2 7 1 130.863 bmse000832 2 8 1 130.002 bmse000832 2 9 1 129.412 bmse000832 2 10 1 126.659 bmse000832 2 11 1 125.046 bmse000832 2 12 1 39.634 bmse000832 2 13 1 34.286 bmse000832 2 14 1 33.119 bmse000832 2 15 1 28.991 bmse000832 2 16 1 21.807 bmse000832 2 17 1 19.265 bmse000832 2 18 1 12.846 bmse000832 2 19 1 12.784 bmse000832 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 bmse000832 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000832 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000832 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000832 3 2 bmse000832 3 3 bmse000832 3 4 bmse000832 3 5 bmse000832 3 6 bmse000832 3 7 bmse000832 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 1 137.773 bmse000832 3 2 1 137.231 bmse000832 3 3 1 132.427 bmse000832 3 4 1 130.844 bmse000832 3 5 1 129.981 bmse000832 3 6 1 126.637 bmse000832 3 7 1 125.026 bmse000832 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 137.773 1 1 1 1 C28 4 bmse000832 3 1 1 137.773 1 1 1 1 C27 4 bmse000832 3 1 1 137.773 1 1 1 1 C26 4 bmse000832 3 1 1 137.773 1 1 1 1 C25 4 bmse000832 3 1 1 137.773 1 1 1 1 C21 4 bmse000832 3 1 1 137.773 1 1 1 1 C22 4 bmse000832 3 1 1 137.773 1 1 1 1 C14 4 bmse000832 3 1 1 137.773 1 1 1 1 C13 4 bmse000832 3 1 1 137.773 1 1 1 1 C19 4 bmse000832 3 1 1 137.773 1 1 1 1 C20 4 bmse000832 3 1 1 137.773 1 1 1 1 C18 4 bmse000832 3 1 1 137.773 1 1 1 1 C17 4 bmse000832 3 1 1 137.773 1 1 1 1 C12 4 bmse000832 3 1 1 137.773 1 1 1 1 C11 4 bmse000832 3 2 1 137.231 1 1 1 1 C28 4 bmse000832 3 2 1 137.231 1 1 1 1 C27 4 bmse000832 3 2 1 137.231 1 1 1 1 C26 4 bmse000832 3 2 1 137.231 1 1 1 1 C25 4 bmse000832 3 2 1 137.231 1 1 1 1 C21 4 bmse000832 3 2 1 137.231 1 1 1 1 C22 4 bmse000832 3 2 1 137.231 1 1 1 1 C14 4 bmse000832 3 2 1 137.231 1 1 1 1 C13 4 bmse000832 3 2 1 137.231 1 1 1 1 C19 4 bmse000832 3 2 1 137.231 1 1 1 1 C20 4 bmse000832 3 2 1 137.231 1 1 1 1 C18 4 bmse000832 3 2 1 137.231 1 1 1 1 C17 4 bmse000832 3 2 1 137.231 1 1 1 1 C12 4 bmse000832 3 2 1 137.231 1 1 1 1 C11 4 bmse000832 3 3 1 132.427 1 1 1 1 C28 4 bmse000832 3 3 1 132.427 1 1 1 1 C27 4 bmse000832 3 3 1 132.427 1 1 1 1 C26 4 bmse000832 3 3 1 132.427 1 1 1 1 C25 4 bmse000832 3 3 1 132.427 1 1 1 1 C21 4 bmse000832 3 3 1 132.427 1 1 1 1 C22 4 bmse000832 3 3 1 132.427 1 1 1 1 C14 4 bmse000832 3 3 1 132.427 1 1 1 1 C13 4 bmse000832 3 3 1 132.427 1 1 1 1 C19 4 bmse000832 3 3 1 132.427 1 1 1 1 C20 4 bmse000832 3 3 1 132.427 1 1 1 1 C18 4 bmse000832 3 3 1 132.427 1 1 1 1 C17 4 bmse000832 3 3 1 132.427 1 1 1 1 C12 4 bmse000832 3 3 1 132.427 1 1 1 1 C11 4 bmse000832 3 4 1 130.844 1 1 1 1 C28 4 bmse000832 3 4 1 130.844 1 1 1 1 C27 4 bmse000832 3 4 1 130.844 1 1 1 1 C26 4 bmse000832 3 4 1 130.844 1 1 1 1 C25 4 bmse000832 3 4 1 130.844 1 1 1 1 C21 4 bmse000832 3 4 1 130.844 1 1 1 1 C22 4 bmse000832 3 4 1 130.844 1 1 1 1 C14 4 bmse000832 3 4 1 130.844 1 1 1 1 C13 4 bmse000832 3 4 1 130.844 1 1 1 1 C19 4 bmse000832 3 4 1 130.844 1 1 1 1 C20 4 bmse000832 3 4 1 130.844 1 1 1 1 C18 4 bmse000832 3 4 1 130.844 1 1 1 1 C17 4 bmse000832 3 4 1 130.844 1 1 1 1 C12 4 bmse000832 3 4 1 130.844 1 1 1 1 C11 4 bmse000832 3 5 1 129.981 1 1 1 1 C28 4 bmse000832 3 5 1 129.981 1 1 1 1 C27 4 bmse000832 3 5 1 129.981 1 1 1 1 C26 4 bmse000832 3 5 1 129.981 1 1 1 1 C25 4 bmse000832 3 5 1 129.981 1 1 1 1 C21 4 bmse000832 3 5 1 129.981 1 1 1 1 C22 4 bmse000832 3 5 1 129.981 1 1 1 1 C14 4 bmse000832 3 5 1 129.981 1 1 1 1 C13 4 bmse000832 3 5 1 129.981 1 1 1 1 C19 4 bmse000832 3 5 1 129.981 1 1 1 1 C20 4 bmse000832 3 5 1 129.981 1 1 1 1 C18 4 bmse000832 3 5 1 129.981 1 1 1 1 C17 4 bmse000832 3 5 1 129.981 1 1 1 1 C12 4 bmse000832 3 5 1 129.981 1 1 1 1 C11 4 bmse000832 3 6 1 126.637 1 1 1 1 C28 4 bmse000832 3 6 1 126.637 1 1 1 1 C27 4 bmse000832 3 6 1 126.637 1 1 1 1 C26 4 bmse000832 3 6 1 126.637 1 1 1 1 C25 4 bmse000832 3 6 1 126.637 1 1 1 1 C21 4 bmse000832 3 6 1 126.637 1 1 1 1 C22 4 bmse000832 3 6 1 126.637 1 1 1 1 C14 4 bmse000832 3 6 1 126.637 1 1 1 1 C13 4 bmse000832 3 6 1 126.637 1 1 1 1 C19 4 bmse000832 3 6 1 126.637 1 1 1 1 C20 4 bmse000832 3 6 1 126.637 1 1 1 1 C18 4 bmse000832 3 6 1 126.637 1 1 1 1 C17 4 bmse000832 3 6 1 126.637 1 1 1 1 C12 4 bmse000832 3 6 1 126.637 1 1 1 1 C11 4 bmse000832 3 7 1 125.026 1 1 1 1 C28 4 bmse000832 3 7 1 125.026 1 1 1 1 C27 4 bmse000832 3 7 1 125.026 1 1 1 1 C26 4 bmse000832 3 7 1 125.026 1 1 1 1 C25 4 bmse000832 3 7 1 125.026 1 1 1 1 C21 4 bmse000832 3 7 1 125.026 1 1 1 1 C22 4 bmse000832 3 7 1 125.026 1 1 1 1 C14 4 bmse000832 3 7 1 125.026 1 1 1 1 C13 4 bmse000832 3 7 1 125.026 1 1 1 1 C19 4 bmse000832 3 7 1 125.026 1 1 1 1 C20 4 bmse000832 3 7 1 125.026 1 1 1 1 C18 4 bmse000832 3 7 1 125.026 1 1 1 1 C17 4 bmse000832 3 7 1 125.026 1 1 1 1 C12 4 bmse000832 3 7 1 125.026 1 1 1 1 C11 4 bmse000832 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 bmse000832 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000832 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000832 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000832 4 2 bmse000832 4 3 bmse000832 4 4 bmse000832 4 5 bmse000832 4 6 bmse000832 4 7 bmse000832 4 8 bmse000832 4 9 bmse000832 4 10 bmse000832 4 11 bmse000832 4 12 bmse000832 4 13 bmse000832 4 14 bmse000832 4 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 1 137.773 bmse000832 4 2 1 137.231 bmse000832 4 3 1 132.427 bmse000832 4 4 1 130.844 bmse000832 4 5 1 129.982 bmse000832 4 6 1 126.638 bmse000832 4 7 1 125.027 bmse000832 4 8 1 39.616 bmse000832 4 9 1 33.107 bmse000832 4 10 1 28.976 bmse000832 4 11 1 21.788 bmse000832 4 12 1 19.255 bmse000832 4 13 1 12.828 bmse000832 4 14 1 12.772 bmse000832 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 137.773 1 1 1 1 C28 4 bmse000832 4 1 1 137.773 1 1 1 1 C27 4 bmse000832 4 1 1 137.773 1 1 1 1 C26 4 bmse000832 4 1 1 137.773 1 1 1 1 C25 4 bmse000832 4 1 1 137.773 1 1 1 1 C21 4 bmse000832 4 1 1 137.773 1 1 1 1 C22 4 bmse000832 4 1 1 137.773 1 1 1 1 C14 4 bmse000832 4 1 1 137.773 1 1 1 1 C13 4 bmse000832 4 1 1 137.773 1 1 1 1 C19 4 bmse000832 4 1 1 137.773 1 1 1 1 C20 4 bmse000832 4 1 1 137.773 1 1 1 1 C18 4 bmse000832 4 1 1 137.773 1 1 1 1 C17 4 bmse000832 4 1 1 137.773 1 1 1 1 C12 4 bmse000832 4 1 1 137.773 1 1 1 1 C11 4 bmse000832 4 2 1 137.231 1 1 1 1 C28 4 bmse000832 4 2 1 137.231 1 1 1 1 C27 4 bmse000832 4 2 1 137.231 1 1 1 1 C26 4 bmse000832 4 2 1 137.231 1 1 1 1 C25 4 bmse000832 4 2 1 137.231 1 1 1 1 C21 4 bmse000832 4 2 1 137.231 1 1 1 1 C22 4 bmse000832 4 2 1 137.231 1 1 1 1 C14 4 bmse000832 4 2 1 137.231 1 1 1 1 C13 4 bmse000832 4 2 1 137.231 1 1 1 1 C19 4 bmse000832 4 2 1 137.231 1 1 1 1 C20 4 bmse000832 4 2 1 137.231 1 1 1 1 C18 4 bmse000832 4 2 1 137.231 1 1 1 1 C17 4 bmse000832 4 2 1 137.231 1 1 1 1 C12 4 bmse000832 4 2 1 137.231 1 1 1 1 C11 4 bmse000832 4 3 1 132.427 1 1 1 1 C28 4 bmse000832 4 3 1 132.427 1 1 1 1 C27 4 bmse000832 4 3 1 132.427 1 1 1 1 C26 4 bmse000832 4 3 1 132.427 1 1 1 1 C25 4 bmse000832 4 3 1 132.427 1 1 1 1 C21 4 bmse000832 4 3 1 132.427 1 1 1 1 C22 4 bmse000832 4 3 1 132.427 1 1 1 1 C14 4 bmse000832 4 3 1 132.427 1 1 1 1 C13 4 bmse000832 4 3 1 132.427 1 1 1 1 C19 4 bmse000832 4 3 1 132.427 1 1 1 1 C20 4 bmse000832 4 3 1 132.427 1 1 1 1 C18 4 bmse000832 4 3 1 132.427 1 1 1 1 C17 4 bmse000832 4 3 1 132.427 1 1 1 1 C12 4 bmse000832 4 3 1 132.427 1 1 1 1 C11 4 bmse000832 4 4 1 130.844 1 1 1 1 C28 4 bmse000832 4 4 1 130.844 1 1 1 1 C27 4 bmse000832 4 4 1 130.844 1 1 1 1 C26 4 bmse000832 4 4 1 130.844 1 1 1 1 C25 4 bmse000832 4 4 1 130.844 1 1 1 1 C21 4 bmse000832 4 4 1 130.844 1 1 1 1 C22 4 bmse000832 4 4 1 130.844 1 1 1 1 C14 4 bmse000832 4 4 1 130.844 1 1 1 1 C13 4 bmse000832 4 4 1 130.844 1 1 1 1 C19 4 bmse000832 4 4 1 130.844 1 1 1 1 C20 4 bmse000832 4 4 1 130.844 1 1 1 1 C18 4 bmse000832 4 4 1 130.844 1 1 1 1 C17 4 bmse000832 4 4 1 130.844 1 1 1 1 C12 4 bmse000832 4 4 1 130.844 1 1 1 1 C11 4 bmse000832 4 5 1 129.982 1 1 1 1 C28 4 bmse000832 4 5 1 129.982 1 1 1 1 C27 4 bmse000832 4 5 1 129.982 1 1 1 1 C26 4 bmse000832 4 5 1 129.982 1 1 1 1 C25 4 bmse000832 4 5 1 129.982 1 1 1 1 C21 4 bmse000832 4 5 1 129.982 1 1 1 1 C22 4 bmse000832 4 5 1 129.982 1 1 1 1 C14 4 bmse000832 4 5 1 129.982 1 1 1 1 C13 4 bmse000832 4 5 1 129.982 1 1 1 1 C19 4 bmse000832 4 5 1 129.982 1 1 1 1 C20 4 bmse000832 4 5 1 129.982 1 1 1 1 C18 4 bmse000832 4 5 1 129.982 1 1 1 1 C17 4 bmse000832 4 5 1 129.982 1 1 1 1 C12 4 bmse000832 4 5 1 129.982 1 1 1 1 C11 4 bmse000832 4 6 1 126.638 1 1 1 1 C28 4 bmse000832 4 6 1 126.638 1 1 1 1 C27 4 bmse000832 4 6 1 126.638 1 1 1 1 C26 4 bmse000832 4 6 1 126.638 1 1 1 1 C25 4 bmse000832 4 6 1 126.638 1 1 1 1 C21 4 bmse000832 4 6 1 126.638 1 1 1 1 C22 4 bmse000832 4 6 1 126.638 1 1 1 1 C14 4 bmse000832 4 6 1 126.638 1 1 1 1 C13 4 bmse000832 4 6 1 126.638 1 1 1 1 C19 4 bmse000832 4 6 1 126.638 1 1 1 1 C20 4 bmse000832 4 6 1 126.638 1 1 1 1 C18 4 bmse000832 4 6 1 126.638 1 1 1 1 C17 4 bmse000832 4 6 1 126.638 1 1 1 1 C12 4 bmse000832 4 6 1 126.638 1 1 1 1 C11 4 bmse000832 4 7 1 125.027 1 1 1 1 C28 4 bmse000832 4 7 1 125.027 1 1 1 1 C27 4 bmse000832 4 7 1 125.027 1 1 1 1 C26 4 bmse000832 4 7 1 125.027 1 1 1 1 C25 4 bmse000832 4 7 1 125.027 1 1 1 1 C21 4 bmse000832 4 7 1 125.027 1 1 1 1 C22 4 bmse000832 4 7 1 125.027 1 1 1 1 C14 4 bmse000832 4 7 1 125.027 1 1 1 1 C13 4 bmse000832 4 7 1 125.027 1 1 1 1 C19 4 bmse000832 4 7 1 125.027 1 1 1 1 C20 4 bmse000832 4 7 1 125.027 1 1 1 1 C18 4 bmse000832 4 7 1 125.027 1 1 1 1 C17 4 bmse000832 4 7 1 125.027 1 1 1 1 C12 4 bmse000832 4 7 1 125.027 1 1 1 1 C11 4 bmse000832 4 8 1 39.616 1 1 1 1 C24 4 bmse000832 4 8 1 39.616 1 1 1 1 C30 4 bmse000832 4 8 1 39.616 1 1 1 1 C29 4 bmse000832 4 8 1 39.616 1 1 1 1 C23 4 bmse000832 4 9 1 33.107 1 1 1 1 C24 4 bmse000832 4 9 1 33.107 1 1 1 1 C30 4 bmse000832 4 9 1 33.107 1 1 1 1 C29 4 bmse000832 4 9 1 33.107 1 1 1 1 C23 4 bmse000832 4 10 1 28.976 1 1 1 1 C9 1 bmse000832 4 10 1 28.976 1 1 1 1 C10 1 bmse000832 4 10 1 28.976 1 1 1 1 C7 1 bmse000832 4 10 1 28.976 1 1 1 1 C8 1 bmse000832 4 11 1 21.788 1 1 1 1 C6 1 bmse000832 4 11 1 21.788 1 1 1 1 C5 1 bmse000832 4 12 1 19.255 1 1 1 1 C15 1 bmse000832 4 12 1 19.255 1 1 1 1 C16 1 bmse000832 4 13 1 12.828 1 1 1 1 C4 4 bmse000832 4 13 1 12.828 1 1 1 1 C3 4 bmse000832 4 13 1 12.828 1 1 1 1 C1 4 bmse000832 4 13 1 12.828 1 1 1 1 C2 4 bmse000832 4 14 1 12.772 1 1 1 1 C4 4 bmse000832 4 14 1 12.772 1 1 1 1 C3 4 bmse000832 4 14 1 12.772 1 1 1 1 C1 4 bmse000832 4 14 1 12.772 1 1 1 1 C2 4 bmse000832 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000832 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000832 5 2 C 13 'Full C' 18225.5360006456 bmse000832 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 bmse000832 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000832 5 2 bmse000832 5 3 bmse000832 5 4 bmse000832 5 5 bmse000832 5 6 bmse000832 5 7 bmse000832 5 8 bmse000832 5 9 bmse000832 5 10 bmse000832 5 11 bmse000832 5 12 bmse000832 5 13 bmse000832 5 14 bmse000832 5 15 bmse000832 5 16 bmse000832 5 17 bmse000832 5 18 bmse000832 5 19 bmse000832 5 20 bmse000832 5 21 bmse000832 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 6.143 1JCH bmse000832 5 1 2 137.792 1JCH bmse000832 5 2 1 6.346 1JCH bmse000832 5 2 2 137.254 1JCH bmse000832 5 3 1 6.241 1JCH bmse000832 5 3 2 132.410 1JCH bmse000832 5 4 1 6.141 1JCH bmse000832 5 4 2 130.867 1JCH bmse000832 5 5 1 6.621 1JCH bmse000832 5 5 2 129.934 1JCH bmse000832 5 6 1 6.143 1JCH bmse000832 5 6 2 126.632 1JCH bmse000832 5 7 1 6.637 1JCH bmse000832 5 7 2 125.054 1JCH bmse000832 5 8 1 1.467 1JCH bmse000832 5 8 2 39.729 1JCH bmse000832 5 9 1 2.015 1JCH bmse000832 5 9 2 33.119 1JCH bmse000832 5 10 1 1.712 1JCH bmse000832 5 10 2 21.789 1JCH bmse000832 5 11 1 1.605 1JCH bmse000832 5 11 2 19.247 1JCH bmse000832 5 12 1 1.963 1JCH bmse000832 5 12 2 12.783 1JCH bmse000832 5 13 1 1.017 1JCH bmse000832 5 13 2 28.844 1JCH bmse000832 5 14 1 6.639 LR bmse000832 5 14 2 137.252 LR bmse000832 5 15 1 6.623 LR bmse000832 5 15 2 132.397 LR bmse000832 5 16 1 6.240 LR bmse000832 5 16 2 130.003 LR bmse000832 5 17 1 6.344 LR bmse000832 5 17 2 125.047 LR bmse000832 5 18 1 1.607 LR bmse000832 5 18 2 39.545 LR bmse000832 5 19 1 1.607 LR bmse000832 5 19 2 33.118 LR bmse000832 5 20 1 1.458 LR bmse000832 5 20 2 19.460 LR bmse000832 5 21 1 2.015 LR bmse000832 5 21 2 19.192 LR bmse000832 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 6.143 1 1 1 1 ? bmse000832 5 1 1 6.143 1 1 1 1 H89 bmse000832 5 1 1 6.143 1 1 1 1 H90 bmse000832 5 1 1 6.143 1 1 1 1 H84 bmse000832 5 1 1 6.143 1 1 1 1 H83 bmse000832 5 1 1 6.143 1 1 1 1 H73 bmse000832 5 1 1 6.143 1 1 1 1 H74 bmse000832 5 1 1 6.143 1 1 1 1 H81 bmse000832 5 1 1 6.143 1 1 1 1 H82 bmse000832 5 1 1 6.143 1 1 1 1 H80 bmse000832 5 1 1 6.143 1 1 1 1 H79 bmse000832 5 1 1 6.143 1 1 1 1 H72 bmse000832 5 1 1 6.143 1 1 1 1 H71 bmse000832 5 1 2 137.792 1 1 1 1 C28 bmse000832 5 1 2 137.792 1 1 1 1 C27 bmse000832 5 1 2 137.792 1 1 1 1 C26 bmse000832 5 1 2 137.792 1 1 1 1 C25 bmse000832 5 1 2 137.792 1 1 1 1 C21 bmse000832 5 1 2 137.792 1 1 1 1 C22 bmse000832 5 1 2 137.792 1 1 1 1 C14 bmse000832 5 1 2 137.792 1 1 1 1 C13 bmse000832 5 1 2 137.792 1 1 1 1 C19 bmse000832 5 1 2 137.792 1 1 1 1 C20 bmse000832 5 1 2 137.792 1 1 1 1 C18 bmse000832 5 1 2 137.792 1 1 1 1 C17 bmse000832 5 1 2 137.792 1 1 1 1 C12 bmse000832 5 1 2 137.792 1 1 1 1 C11 bmse000832 5 2 1 6.346 1 1 1 1 ? bmse000832 5 2 1 6.346 1 1 1 1 H89 bmse000832 5 2 1 6.346 1 1 1 1 H90 bmse000832 5 2 1 6.346 1 1 1 1 H84 bmse000832 5 2 1 6.346 1 1 1 1 H83 bmse000832 5 2 1 6.346 1 1 1 1 H73 bmse000832 5 2 1 6.346 1 1 1 1 H74 bmse000832 5 2 1 6.346 1 1 1 1 H81 bmse000832 5 2 1 6.346 1 1 1 1 H82 bmse000832 5 2 1 6.346 1 1 1 1 H80 bmse000832 5 2 1 6.346 1 1 1 1 H79 bmse000832 5 2 1 6.346 1 1 1 1 H72 bmse000832 5 2 1 6.346 1 1 1 1 H71 bmse000832 5 2 2 137.254 1 1 1 1 C28 bmse000832 5 2 2 137.254 1 1 1 1 C27 bmse000832 5 2 2 137.254 1 1 1 1 C26 bmse000832 5 2 2 137.254 1 1 1 1 C25 bmse000832 5 2 2 137.254 1 1 1 1 C21 bmse000832 5 2 2 137.254 1 1 1 1 C22 bmse000832 5 2 2 137.254 1 1 1 1 C14 bmse000832 5 2 2 137.254 1 1 1 1 C13 bmse000832 5 2 2 137.254 1 1 1 1 C19 bmse000832 5 2 2 137.254 1 1 1 1 C20 bmse000832 5 2 2 137.254 1 1 1 1 C18 bmse000832 5 2 2 137.254 1 1 1 1 C17 bmse000832 5 2 2 137.254 1 1 1 1 C12 bmse000832 5 2 2 137.254 1 1 1 1 C11 bmse000832 5 3 1 6.241 1 1 1 1 ? bmse000832 5 3 1 6.241 1 1 1 1 H89 bmse000832 5 3 1 6.241 1 1 1 1 H90 bmse000832 5 3 1 6.241 1 1 1 1 H84 bmse000832 5 3 1 6.241 1 1 1 1 H83 bmse000832 5 3 1 6.241 1 1 1 1 H73 bmse000832 5 3 1 6.241 1 1 1 1 H74 bmse000832 5 3 1 6.241 1 1 1 1 H81 bmse000832 5 3 1 6.241 1 1 1 1 H82 bmse000832 5 3 1 6.241 1 1 1 1 H80 bmse000832 5 3 1 6.241 1 1 1 1 H79 bmse000832 5 3 1 6.241 1 1 1 1 H72 bmse000832 5 3 1 6.241 1 1 1 1 H71 bmse000832 5 3 2 132.410 1 1 1 1 C28 bmse000832 5 3 2 132.410 1 1 1 1 C27 bmse000832 5 3 2 132.410 1 1 1 1 C26 bmse000832 5 3 2 132.410 1 1 1 1 C25 bmse000832 5 3 2 132.410 1 1 1 1 C21 bmse000832 5 3 2 132.410 1 1 1 1 C22 bmse000832 5 3 2 132.410 1 1 1 1 C14 bmse000832 5 3 2 132.410 1 1 1 1 C13 bmse000832 5 3 2 132.410 1 1 1 1 C19 bmse000832 5 3 2 132.410 1 1 1 1 C20 bmse000832 5 3 2 132.410 1 1 1 1 C18 bmse000832 5 3 2 132.410 1 1 1 1 C17 bmse000832 5 3 2 132.410 1 1 1 1 C12 bmse000832 5 3 2 132.410 1 1 1 1 C11 bmse000832 5 4 1 6.141 1 1 1 1 ? bmse000832 5 4 1 6.141 1 1 1 1 H89 bmse000832 5 4 1 6.141 1 1 1 1 H90 bmse000832 5 4 1 6.141 1 1 1 1 H84 bmse000832 5 4 1 6.141 1 1 1 1 H83 bmse000832 5 4 1 6.141 1 1 1 1 H73 bmse000832 5 4 1 6.141 1 1 1 1 H74 bmse000832 5 4 1 6.141 1 1 1 1 H81 bmse000832 5 4 1 6.141 1 1 1 1 H82 bmse000832 5 4 1 6.141 1 1 1 1 H80 bmse000832 5 4 1 6.141 1 1 1 1 H79 bmse000832 5 4 1 6.141 1 1 1 1 H72 bmse000832 5 4 1 6.141 1 1 1 1 H71 bmse000832 5 4 2 130.867 1 1 1 1 C28 bmse000832 5 4 2 130.867 1 1 1 1 C27 bmse000832 5 4 2 130.867 1 1 1 1 C26 bmse000832 5 4 2 130.867 1 1 1 1 C25 bmse000832 5 4 2 130.867 1 1 1 1 C21 bmse000832 5 4 2 130.867 1 1 1 1 C22 bmse000832 5 4 2 130.867 1 1 1 1 C14 bmse000832 5 4 2 130.867 1 1 1 1 C13 bmse000832 5 4 2 130.867 1 1 1 1 C19 bmse000832 5 4 2 130.867 1 1 1 1 C20 bmse000832 5 4 2 130.867 1 1 1 1 C18 bmse000832 5 4 2 130.867 1 1 1 1 C17 bmse000832 5 4 2 130.867 1 1 1 1 C12 bmse000832 5 4 2 130.867 1 1 1 1 C11 bmse000832 5 5 1 6.621 1 1 1 1 ? bmse000832 5 5 1 6.621 1 1 1 1 H89 bmse000832 5 5 1 6.621 1 1 1 1 H90 bmse000832 5 5 1 6.621 1 1 1 1 H84 bmse000832 5 5 1 6.621 1 1 1 1 H83 bmse000832 5 5 1 6.621 1 1 1 1 H73 bmse000832 5 5 1 6.621 1 1 1 1 H74 bmse000832 5 5 1 6.621 1 1 1 1 H81 bmse000832 5 5 1 6.621 1 1 1 1 H82 bmse000832 5 5 1 6.621 1 1 1 1 H80 bmse000832 5 5 1 6.621 1 1 1 1 H79 bmse000832 5 5 1 6.621 1 1 1 1 H72 bmse000832 5 5 1 6.621 1 1 1 1 H71 bmse000832 5 5 2 129.934 1 1 1 1 C28 bmse000832 5 5 2 129.934 1 1 1 1 C27 bmse000832 5 5 2 129.934 1 1 1 1 C26 bmse000832 5 5 2 129.934 1 1 1 1 C25 bmse000832 5 5 2 129.934 1 1 1 1 C21 bmse000832 5 5 2 129.934 1 1 1 1 C22 bmse000832 5 5 2 129.934 1 1 1 1 C14 bmse000832 5 5 2 129.934 1 1 1 1 C13 bmse000832 5 5 2 129.934 1 1 1 1 C19 bmse000832 5 5 2 129.934 1 1 1 1 C20 bmse000832 5 5 2 129.934 1 1 1 1 C18 bmse000832 5 5 2 129.934 1 1 1 1 C17 bmse000832 5 5 2 129.934 1 1 1 1 C12 bmse000832 5 5 2 129.934 1 1 1 1 C11 bmse000832 5 6 1 6.143 1 1 1 1 ? bmse000832 5 6 1 6.143 1 1 1 1 H89 bmse000832 5 6 1 6.143 1 1 1 1 H90 bmse000832 5 6 1 6.143 1 1 1 1 H84 bmse000832 5 6 1 6.143 1 1 1 1 H83 bmse000832 5 6 1 6.143 1 1 1 1 H73 bmse000832 5 6 1 6.143 1 1 1 1 H74 bmse000832 5 6 1 6.143 1 1 1 1 H81 bmse000832 5 6 1 6.143 1 1 1 1 H82 bmse000832 5 6 1 6.143 1 1 1 1 H80 bmse000832 5 6 1 6.143 1 1 1 1 H79 bmse000832 5 6 1 6.143 1 1 1 1 H72 bmse000832 5 6 1 6.143 1 1 1 1 H71 bmse000832 5 6 2 126.632 1 1 1 1 C28 bmse000832 5 6 2 126.632 1 1 1 1 C27 bmse000832 5 6 2 126.632 1 1 1 1 C26 bmse000832 5 6 2 126.632 1 1 1 1 C25 bmse000832 5 6 2 126.632 1 1 1 1 C21 bmse000832 5 6 2 126.632 1 1 1 1 C22 bmse000832 5 6 2 126.632 1 1 1 1 C14 bmse000832 5 6 2 126.632 1 1 1 1 C13 bmse000832 5 6 2 126.632 1 1 1 1 C19 bmse000832 5 6 2 126.632 1 1 1 1 C20 bmse000832 5 6 2 126.632 1 1 1 1 C18 bmse000832 5 6 2 126.632 1 1 1 1 C17 bmse000832 5 6 2 126.632 1 1 1 1 C12 bmse000832 5 6 2 126.632 1 1 1 1 C11 bmse000832 5 7 1 6.637 1 1 1 1 ? bmse000832 5 7 1 6.637 1 1 1 1 H89 bmse000832 5 7 1 6.637 1 1 1 1 H90 bmse000832 5 7 1 6.637 1 1 1 1 H84 bmse000832 5 7 1 6.637 1 1 1 1 H83 bmse000832 5 7 1 6.637 1 1 1 1 H73 bmse000832 5 7 1 6.637 1 1 1 1 H74 bmse000832 5 7 1 6.637 1 1 1 1 H81 bmse000832 5 7 1 6.637 1 1 1 1 H82 bmse000832 5 7 1 6.637 1 1 1 1 H80 bmse000832 5 7 1 6.637 1 1 1 1 H79 bmse000832 5 7 1 6.637 1 1 1 1 H72 bmse000832 5 7 1 6.637 1 1 1 1 H71 bmse000832 5 7 2 125.054 1 1 1 1 C28 bmse000832 5 7 2 125.054 1 1 1 1 C27 bmse000832 5 7 2 125.054 1 1 1 1 C26 bmse000832 5 7 2 125.054 1 1 1 1 C25 bmse000832 5 7 2 125.054 1 1 1 1 C21 bmse000832 5 7 2 125.054 1 1 1 1 C22 bmse000832 5 7 2 125.054 1 1 1 1 C14 bmse000832 5 7 2 125.054 1 1 1 1 C13 bmse000832 5 7 2 125.054 1 1 1 1 C19 bmse000832 5 7 2 125.054 1 1 1 1 C20 bmse000832 5 7 2 125.054 1 1 1 1 C18 bmse000832 5 7 2 125.054 1 1 1 1 C17 bmse000832 5 7 2 125.054 1 1 1 1 C12 bmse000832 5 7 2 125.054 1 1 1 1 C11 bmse000832 5 8 1 1.467 1 1 1 1 H93 bmse000832 5 8 1 1.467 1 1 1 1 H94 bmse000832 5 8 1 1.467 1 1 1 1 H95 bmse000832 5 8 1 1.467 1 1 1 1 H96 bmse000832 5 8 1 1.467 1 1 1 1 H85 bmse000832 5 8 1 1.467 1 1 1 1 H86 bmse000832 5 8 1 1.467 1 1 1 1 H87 bmse000832 5 8 1 1.467 1 1 1 1 H88 bmse000832 5 8 2 39.729 1 1 1 1 C24 bmse000832 5 8 2 39.729 1 1 1 1 C30 bmse000832 5 8 2 39.729 1 1 1 1 C29 bmse000832 5 8 2 39.729 1 1 1 1 C23 bmse000832 5 9 1 2.015 1 1 1 1 H93 bmse000832 5 9 1 2.015 1 1 1 1 H94 bmse000832 5 9 1 2.015 1 1 1 1 H95 bmse000832 5 9 1 2.015 1 1 1 1 H96 bmse000832 5 9 1 2.015 1 1 1 1 H85 bmse000832 5 9 1 2.015 1 1 1 1 H86 bmse000832 5 9 1 2.015 1 1 1 1 H87 bmse000832 5 9 1 2.015 1 1 1 1 H88 bmse000832 5 9 2 33.119 1 1 1 1 C24 bmse000832 5 9 2 33.119 1 1 1 1 C30 bmse000832 5 9 2 33.119 1 1 1 1 C29 bmse000832 5 9 2 33.119 1 1 1 1 C23 bmse000832 5 10 1 1.712 1 1 1 1 H59 bmse000832 5 10 1 1.712 1 1 1 1 H62 bmse000832 5 10 1 1.712 1 1 1 1 H64 bmse000832 5 10 1 1.712 1 1 1 1 H63 bmse000832 5 10 1 1.712 1 1 1 1 H61 bmse000832 5 10 1 1.712 1 1 1 1 H60 bmse000832 5 10 1 1.712 1 1 1 1 H70 bmse000832 5 10 1 1.712 1 1 1 1 H68 bmse000832 5 10 1 1.712 1 1 1 1 H69 bmse000832 5 10 1 1.712 1 1 1 1 H65 bmse000832 5 10 1 1.712 1 1 1 1 H67 bmse000832 5 10 1 1.712 1 1 1 1 H66 bmse000832 5 10 2 21.789 1 1 1 1 C9 bmse000832 5 10 2 21.789 1 1 1 1 C10 bmse000832 5 10 2 21.789 1 1 1 1 C7 bmse000832 5 10 2 21.789 1 1 1 1 C8 bmse000832 5 11 1 1.605 1 1 1 1 H53 bmse000832 5 11 1 1.605 1 1 1 1 H54 bmse000832 5 11 1 1.605 1 1 1 1 H55 bmse000832 5 11 1 1.605 1 1 1 1 H57 bmse000832 5 11 1 1.605 1 1 1 1 H58 bmse000832 5 11 1 1.605 1 1 1 1 H56 bmse000832 5 11 2 19.247 1 1 1 1 C6 bmse000832 5 11 2 19.247 1 1 1 1 C5 bmse000832 5 12 1 1.963 1 1 1 1 H77 bmse000832 5 12 1 1.963 1 1 1 1 H78 bmse000832 5 12 1 1.963 1 1 1 1 H75 bmse000832 5 12 1 1.963 1 1 1 1 H76 bmse000832 5 12 2 12.783 1 1 1 1 C15 bmse000832 5 12 2 12.783 1 1 1 1 C16 bmse000832 5 13 1 1.017 1 1 1 1 H51 bmse000832 5 13 1 1.017 1 1 1 1 H52 bmse000832 5 13 1 1.017 1 1 1 1 H50 bmse000832 5 13 1 1.017 1 1 1 1 H47 bmse000832 5 13 1 1.017 1 1 1 1 H48 bmse000832 5 13 1 1.017 1 1 1 1 H49 bmse000832 5 13 1 1.017 1 1 1 1 H45 bmse000832 5 13 1 1.017 1 1 1 1 H46 bmse000832 5 13 1 1.017 1 1 1 1 H44 bmse000832 5 13 1 1.017 1 1 1 1 H42 bmse000832 5 13 1 1.017 1 1 1 1 H43 bmse000832 5 13 1 1.017 1 1 1 1 H41 bmse000832 5 13 2 28.844 1 1 1 1 C4 bmse000832 5 13 2 28.844 1 1 1 1 C3 bmse000832 5 13 2 28.844 1 1 1 1 C1 bmse000832 5 13 2 28.844 1 1 1 1 C2 bmse000832 5 14 1 6.639 1 1 1 1 ? bmse000832 5 14 1 6.639 1 1 1 1 H89 bmse000832 5 14 1 6.639 1 1 1 1 H90 bmse000832 5 14 1 6.639 1 1 1 1 H84 bmse000832 5 14 1 6.639 1 1 1 1 H83 bmse000832 5 14 1 6.639 1 1 1 1 H73 bmse000832 5 14 1 6.639 1 1 1 1 H74 bmse000832 5 14 1 6.639 1 1 1 1 H81 bmse000832 5 14 1 6.639 1 1 1 1 H82 bmse000832 5 14 1 6.639 1 1 1 1 H80 bmse000832 5 14 1 6.639 1 1 1 1 H79 bmse000832 5 14 1 6.639 1 1 1 1 H72 bmse000832 5 14 1 6.639 1 1 1 1 H71 bmse000832 5 14 2 137.252 1 1 1 1 C28 bmse000832 5 14 2 137.252 1 1 1 1 C27 bmse000832 5 14 2 137.252 1 1 1 1 C26 bmse000832 5 14 2 137.252 1 1 1 1 C25 bmse000832 5 14 2 137.252 1 1 1 1 C21 bmse000832 5 14 2 137.252 1 1 1 1 C22 bmse000832 5 14 2 137.252 1 1 1 1 C14 bmse000832 5 14 2 137.252 1 1 1 1 C13 bmse000832 5 14 2 137.252 1 1 1 1 C19 bmse000832 5 14 2 137.252 1 1 1 1 C20 bmse000832 5 14 2 137.252 1 1 1 1 C18 bmse000832 5 14 2 137.252 1 1 1 1 C17 bmse000832 5 14 2 137.252 1 1 1 1 C12 bmse000832 5 14 2 137.252 1 1 1 1 C11 bmse000832 5 15 1 6.623 1 1 1 1 ? bmse000832 5 15 1 6.623 1 1 1 1 H89 bmse000832 5 15 1 6.623 1 1 1 1 H90 bmse000832 5 15 1 6.623 1 1 1 1 H84 bmse000832 5 15 1 6.623 1 1 1 1 H83 bmse000832 5 15 1 6.623 1 1 1 1 H73 bmse000832 5 15 1 6.623 1 1 1 1 H74 bmse000832 5 15 1 6.623 1 1 1 1 H81 bmse000832 5 15 1 6.623 1 1 1 1 H82 bmse000832 5 15 1 6.623 1 1 1 1 H80 bmse000832 5 15 1 6.623 1 1 1 1 H79 bmse000832 5 15 1 6.623 1 1 1 1 H72 bmse000832 5 15 1 6.623 1 1 1 1 H71 bmse000832 5 15 2 132.397 1 1 1 1 C28 bmse000832 5 15 2 132.397 1 1 1 1 C27 bmse000832 5 15 2 132.397 1 1 1 1 C26 bmse000832 5 15 2 132.397 1 1 1 1 C25 bmse000832 5 15 2 132.397 1 1 1 1 C21 bmse000832 5 15 2 132.397 1 1 1 1 C22 bmse000832 5 15 2 132.397 1 1 1 1 C14 bmse000832 5 15 2 132.397 1 1 1 1 C13 bmse000832 5 15 2 132.397 1 1 1 1 C19 bmse000832 5 15 2 132.397 1 1 1 1 C20 bmse000832 5 15 2 132.397 1 1 1 1 C18 bmse000832 5 15 2 132.397 1 1 1 1 C17 bmse000832 5 15 2 132.397 1 1 1 1 C12 bmse000832 5 15 2 132.397 1 1 1 1 C11 bmse000832 5 16 1 6.240 1 1 1 1 ? bmse000832 5 16 1 6.240 1 1 1 1 H89 bmse000832 5 16 1 6.240 1 1 1 1 H90 bmse000832 5 16 1 6.240 1 1 1 1 H84 bmse000832 5 16 1 6.240 1 1 1 1 H83 bmse000832 5 16 1 6.240 1 1 1 1 H73 bmse000832 5 16 1 6.240 1 1 1 1 H74 bmse000832 5 16 1 6.240 1 1 1 1 H81 bmse000832 5 16 1 6.240 1 1 1 1 H82 bmse000832 5 16 1 6.240 1 1 1 1 H80 bmse000832 5 16 1 6.240 1 1 1 1 H79 bmse000832 5 16 1 6.240 1 1 1 1 H72 bmse000832 5 16 1 6.240 1 1 1 1 H71 bmse000832 5 16 2 130.003 1 1 1 1 C28 bmse000832 5 16 2 130.003 1 1 1 1 C27 bmse000832 5 16 2 130.003 1 1 1 1 C26 bmse000832 5 16 2 130.003 1 1 1 1 C25 bmse000832 5 16 2 130.003 1 1 1 1 C21 bmse000832 5 16 2 130.003 1 1 1 1 C22 bmse000832 5 16 2 130.003 1 1 1 1 C14 bmse000832 5 16 2 130.003 1 1 1 1 C13 bmse000832 5 16 2 130.003 1 1 1 1 C19 bmse000832 5 16 2 130.003 1 1 1 1 C20 bmse000832 5 16 2 130.003 1 1 1 1 C18 bmse000832 5 16 2 130.003 1 1 1 1 C17 bmse000832 5 16 2 130.003 1 1 1 1 C12 bmse000832 5 16 2 130.003 1 1 1 1 C11 bmse000832 5 17 1 6.344 1 1 1 1 ? bmse000832 5 17 1 6.344 1 1 1 1 H89 bmse000832 5 17 1 6.344 1 1 1 1 H90 bmse000832 5 17 1 6.344 1 1 1 1 H84 bmse000832 5 17 1 6.344 1 1 1 1 H83 bmse000832 5 17 1 6.344 1 1 1 1 H73 bmse000832 5 17 1 6.344 1 1 1 1 H74 bmse000832 5 17 1 6.344 1 1 1 1 H81 bmse000832 5 17 1 6.344 1 1 1 1 H82 bmse000832 5 17 1 6.344 1 1 1 1 H80 bmse000832 5 17 1 6.344 1 1 1 1 H79 bmse000832 5 17 1 6.344 1 1 1 1 H72 bmse000832 5 17 1 6.344 1 1 1 1 H71 bmse000832 5 17 2 125.047 1 1 1 1 C28 bmse000832 5 17 2 125.047 1 1 1 1 C27 bmse000832 5 17 2 125.047 1 1 1 1 C26 bmse000832 5 17 2 125.047 1 1 1 1 C25 bmse000832 5 17 2 125.047 1 1 1 1 C21 bmse000832 5 17 2 125.047 1 1 1 1 C22 bmse000832 5 17 2 125.047 1 1 1 1 C14 bmse000832 5 17 2 125.047 1 1 1 1 C13 bmse000832 5 17 2 125.047 1 1 1 1 C19 bmse000832 5 17 2 125.047 1 1 1 1 C20 bmse000832 5 17 2 125.047 1 1 1 1 C18 bmse000832 5 17 2 125.047 1 1 1 1 C17 bmse000832 5 17 2 125.047 1 1 1 1 C12 bmse000832 5 17 2 125.047 1 1 1 1 C11 bmse000832 5 18 1 1.607 1 1 1 1 H53 bmse000832 5 18 1 1.607 1 1 1 1 H54 bmse000832 5 18 1 1.607 1 1 1 1 H55 bmse000832 5 18 1 1.607 1 1 1 1 H57 bmse000832 5 18 1 1.607 1 1 1 1 H58 bmse000832 5 18 1 1.607 1 1 1 1 H56 bmse000832 5 18 2 39.545 1 1 1 1 C24 bmse000832 5 18 2 39.545 1 1 1 1 C30 bmse000832 5 18 2 39.545 1 1 1 1 C29 bmse000832 5 18 2 39.545 1 1 1 1 C23 bmse000832 5 19 1 1.607 1 1 1 1 H53 bmse000832 5 19 1 1.607 1 1 1 1 H54 bmse000832 5 19 1 1.607 1 1 1 1 H55 bmse000832 5 19 1 1.607 1 1 1 1 H57 bmse000832 5 19 1 1.607 1 1 1 1 H58 bmse000832 5 19 1 1.607 1 1 1 1 H56 bmse000832 5 19 2 33.118 1 1 1 1 C24 bmse000832 5 19 2 33.118 1 1 1 1 C30 bmse000832 5 19 2 33.118 1 1 1 1 C29 bmse000832 5 19 2 33.118 1 1 1 1 C23 bmse000832 5 20 1 1.458 1 1 1 1 H93 bmse000832 5 20 1 1.458 1 1 1 1 H94 bmse000832 5 20 1 1.458 1 1 1 1 H95 bmse000832 5 20 1 1.458 1 1 1 1 H96 bmse000832 5 20 1 1.458 1 1 1 1 H85 bmse000832 5 20 1 1.458 1 1 1 1 H86 bmse000832 5 20 1 1.458 1 1 1 1 H87 bmse000832 5 20 1 1.458 1 1 1 1 H88 bmse000832 5 20 2 19.460 1 1 1 1 C6 bmse000832 5 20 2 19.460 1 1 1 1 C5 bmse000832 5 21 1 2.015 1 1 1 1 H93 bmse000832 5 21 1 2.015 1 1 1 1 H94 bmse000832 5 21 1 2.015 1 1 1 1 H95 bmse000832 5 21 1 2.015 1 1 1 1 H96 bmse000832 5 21 1 2.015 1 1 1 1 H85 bmse000832 5 21 1 2.015 1 1 1 1 H86 bmse000832 5 21 1 2.015 1 1 1 1 H87 bmse000832 5 21 1 2.015 1 1 1 1 H88 bmse000832 5 21 2 19.192 1 1 1 1 C6 bmse000832 5 21 2 19.192 1 1 1 1 C5 bmse000832 5 stop_ save_