data_bmse000720 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000720 _Entry.Title dioctyl_sulfosuccinate _Entry.Version_type update _Entry.Submission_date 2010-03-26 _Entry.Accession_date 2010-03-26 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-03-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.BMRB_internal_directory_name dioctyl_sulfosuccinate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000720 2 Mark Anderson E. bmse000720 3 John Markley L. bmse000720 4 Ravi Rapolu ? bmse000720 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000720 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000720 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 20 bmse000720 '1H chemical shifts' 37 bmse000720 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-03-26 2010-03-26 original BMRB 'Original spectra from MMC' bmse000720 2 . . 2010-08-18 2010-03-26 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000720 3 . . 2010-11-12 2010-03-26 update BMRB 'Reset sweep widths to those found in parameter files' bmse000720 4 . . 2010-11-12 2010-03-26 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000720 5 . . 2011-01-20 2010-03-26 update BMRB 'Updated chem_comp and atom nomenclature to eliminate ions, hydrates, etc.' bmse000720 6 . . 2011-03-04 2010-03-26 update BMRB 'Fixed peak list ID issue' bmse000720 7 . . 2011-04-01 2010-03-26 update BMRB 'Reprocessed assignments for new data' bmse000720 8 . . 2011-04-04 2010-03-26 update BMRB 'Added Provenance tag to chem_comp' bmse000720 9 . . 2011-09-09 2010-03-26 update BMRB 'Brought up to date with latest Dictionary' bmse000720 10 . . 2011-12-14 2010-03-26 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000720 11 . . 2011-12-16 2010-03-26 update BMRB 'Standardized solvent' bmse000720 12 . . 2012-09-13 2010-03-26 update BMRB 'Added PubChem SID 111677852 to database loop' bmse000720 13 . . 2012-10-17 2010-03-26 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000720 14 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000720 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000720 _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. bmse000720 1 2 T. Barrett T. ? bmse000720 1 3 D. Benson D. A. bmse000720 1 4 S. Bryant S. H. bmse000720 1 5 K. Canese K. ? bmse000720 1 6 V. Chetvenin V. ? bmse000720 1 7 D. Church D. M. bmse000720 1 8 M. DiCuccio M. ? bmse000720 1 9 R. Edgar R. ? bmse000720 1 10 S. Federhen S. ? bmse000720 1 11 L. Geer L. Y. bmse000720 1 12 W. Helmberg W. ? bmse000720 1 13 Y. Kapustin Y. ? bmse000720 1 14 D. Kenton D. L. bmse000720 1 15 O. Khovayko O. ? bmse000720 1 16 D. Lipman D. J. bmse000720 1 17 T. Madden T. L. bmse000720 1 18 D. Maglott D. R. bmse000720 1 19 J. Ostell J. ? bmse000720 1 20 K. Pruitt K. D. bmse000720 1 21 G. Schuler G. D. bmse000720 1 22 L. Schriml L. M. bmse000720 1 23 E. Sequeira E. ? bmse000720 1 24 S. Sherry S. T. bmse000720 1 25 K. Sirotkin K. ? bmse000720 1 26 A. Souvorov A. ? bmse000720 1 27 G. Starchenko G. ? bmse000720 1 28 T. Suzek T. O. bmse000720 1 29 R. Tatusov R. ? bmse000720 1 30 T. Tatusova T. A. bmse000720 1 31 L. Bagner L. ? bmse000720 1 32 E. Yaschenko E. ? bmse000720 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000720 _Assembly.ID 1 _Assembly.Name 'dioctyl sulfosuccinate' _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 'dioctyl sulfosuccinate' 1 $dioctyl-sulfosuccinate yes native no no bmse000720 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dioctyl-sulfosuccinate _Entity.Sf_category entity _Entity.Sf_framecode dioctyl-sulfosuccinate _Entity.Entry_ID bmse000720 _Entity.ID 1 _Entity.Name 'dioctyl sulfosuccinate' _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 bmse000720 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 bmse000720 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $dioctyl-sulfosuccinate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000720 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 bmse000720 _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 $dioctyl-sulfosuccinate 'chemical synthesis' bmse000720 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 bmse000720 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'dioctyl sulfosuccinate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000720 _Chem_comp.InChI_code ; InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25) ; _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C20 H38 O7 S' _Chem_comp.Formula_weight 422.57652 _Chem_comp.Formula_mono_iso_wt_nat 422.2338242645 _Chem_comp.Formula_mono_iso_wt_13C 442.3009210205 _Chem_comp.Formula_mono_iso_wt_15N 422.2338242645 _Chem_comp.Formula_mono_iso_wt_13C_15N 442.3009210205 _Chem_comp.Image_file_name bmse000720.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000720.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 'Dioctyl sulfosuccinate' synonym bmse000720 1 'Docusate hydrogen' synonym bmse000720 1 'Butanedionic acid, sulfo-, 1,4-bis(2-ethylhexyl) ester' synonym bmse000720 1 '1,4-Bis(2-ethylhexyl) sulfosuccinate' synonym bmse000720 1 Colace synonym bmse000720 1 Docusate synonym bmse000720 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 '1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid' PUBCHEM_IUPAC_NAME bmse000720 1 '1,4-bis(2-ethylhexoxy)-1,4-diketo-butane-2-sulfonic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000720 1 '1,4-bis(2-ethylhexoxy)-1,4-dioxo-butane-2-sulfonic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000720 1 '1,4-bis(2-ethylhexoxy)-1,4-dioxo-2-butanesulfonic acid' PUBCHEM_IUPAC_CAS_NAME bmse000720 1 '1,4-bis(2-ethylhexoxy)-1,4-bis(oxidanylidene)butane-2-sulfonic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000720 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O bmse000720 1 isomeric CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O bmse000720 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 S1 S 9.7942 3.2500 1 bmse000720 1 O2 O 7.1962 2.7500 2 bmse000720 1 O3 O 8.0622 0.2500 3 bmse000720 1 O4 O 8.0622 4.2500 4 bmse000720 1 O5 O 10.6603 3.7500 5 bmse000720 1 O6 O 7.1962 1.7500 6 bmse000720 1 O7 O 10.2942 2.3840 7 bmse000720 1 O8 O 9.2942 4.1160 8 bmse000720 1 C9 C 5.4641 2.7500 9 bmse000720 1 C10 C 7.1962 -1.2500 10 bmse000720 1 C11 C 4.5981 3.2500 11 bmse000720 1 C12 C 6.3301 -1.7500 12 bmse000720 1 C13 C 5.4641 1.7500 13 bmse000720 1 C14 C 8.0622 -1.7500 14 bmse000720 1 C15 C 6.3301 3.2500 15 bmse000720 1 C16 C 3.7320 2.7500 16 bmse000720 1 C17 C 6.3301 -2.7500 17 bmse000720 1 C18 C 7.1962 -0.2500 18 bmse000720 1 C19 C 2.8660 3.2500 19 bmse000720 1 C20 C 5.4641 -3.2500 20 bmse000720 1 C21 C 8.9282 2.7500 21 bmse000720 1 C22 C 4.5981 1.2500 22 bmse000720 1 C23 C 8.0622 -2.7500 23 bmse000720 1 C24 C 8.9282 1.7500 24 bmse000720 1 C25 C 8.0622 3.2500 25 bmse000720 1 C26 C 8.0622 1.2500 26 bmse000720 1 C27 C 2.0000 2.7500 27 bmse000720 1 C28 C 5.4641 -4.2500 28 bmse000720 1 H29 H 5.4641 3.6000 29 bmse000720 1 H30 H 6.4600 -0.8250 30 bmse000720 1 H31 H 4.9966 3.7250 31 bmse000720 1 H32 H 4.1996 3.7250 32 bmse000720 1 H33 H 6.1181 -1.1674 33 bmse000720 1 H34 H 5.7196 -1.8577 34 bmse000720 1 H35 H 5.6762 1.1674 35 bmse000720 1 H36 H 6.0747 1.8577 36 bmse000720 1 H37 H 8.6728 -1.8577 37 bmse000720 1 H38 H 8.2742 -1.1674 38 bmse000720 1 H39 H 6.7287 3.7250 39 bmse000720 1 H40 H 5.9316 3.7250 40 bmse000720 1 H41 H 3.3335 2.2750 41 bmse000720 1 H42 H 4.1306 2.2750 42 bmse000720 1 H43 H 6.5422 -3.3326 43 bmse000720 1 H44 H 6.9407 -2.6423 44 bmse000720 1 H45 H 6.9841 0.3326 45 bmse000720 1 H46 H 6.5856 -0.3577 46 bmse000720 1 H47 H 3.2646 3.7250 47 bmse000720 1 H48 H 2.4675 3.7250 48 bmse000720 1 H49 H 5.2520 -2.6674 49 bmse000720 1 H50 H 4.8535 -3.3577 50 bmse000720 1 H51 H 9.6643 2.3250 51 bmse000720 1 H52 H 4.2881 1.7869 52 bmse000720 1 H53 H 4.0611 0.9400 53 bmse000720 1 H54 H 4.9081 0.7131 54 bmse000720 1 H55 H 7.4422 -2.7500 55 bmse000720 1 H56 H 8.0622 -3.3700 56 bmse000720 1 H57 H 8.6822 -2.7500 57 bmse000720 1 H58 H 9.1403 1.1674 58 bmse000720 1 H59 H 9.5388 1.8577 59 bmse000720 1 H60 H 1.6900 3.2869 60 bmse000720 1 H61 H 1.4631 2.4400 61 bmse000720 1 H62 H 2.3100 2.2131 62 bmse000720 1 H63 H 4.8441 -4.2500 63 bmse000720 1 H64 H 5.4641 -4.8700 64 bmse000720 1 H65 H 6.0841 -4.2500 65 bmse000720 1 H66 H 11.1972 3.4400 66 bmse000720 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID S1 S1 bmse000720 1 O2 O2 bmse000720 1 O3 O3 bmse000720 1 O4 O4 bmse000720 1 O5 O5 bmse000720 1 O6 O6 bmse000720 1 O7 O7 bmse000720 1 O8 O8 bmse000720 1 C9 C9 bmse000720 1 C10 C10 bmse000720 1 C11 C11 bmse000720 1 C12 C12 bmse000720 1 C13 C13 bmse000720 1 C14 C14 bmse000720 1 C15 C15 bmse000720 1 C16 C16 bmse000720 1 C17 C17 bmse000720 1 C18 C18 bmse000720 1 C19 C19 bmse000720 1 C20 C20 bmse000720 1 C21 C21 bmse000720 1 C22 C22 bmse000720 1 C23 C23 bmse000720 1 C24 C24 bmse000720 1 C25 C25 bmse000720 1 C26 C26 bmse000720 1 C27 C27 bmse000720 1 C28 C28 bmse000720 1 H29 H29 bmse000720 1 H30 H30 bmse000720 1 H31 H31 bmse000720 1 H32 H32 bmse000720 1 H33 H33 bmse000720 1 H34 H34 bmse000720 1 H35 H35 bmse000720 1 H36 H36 bmse000720 1 H37 H37 bmse000720 1 H38 H38 bmse000720 1 H39 H39 bmse000720 1 H40 H40 bmse000720 1 H41 H41 bmse000720 1 H42 H42 bmse000720 1 H43 H43 bmse000720 1 H44 H44 bmse000720 1 H45 H45 bmse000720 1 H46 H46 bmse000720 1 H47 H47 bmse000720 1 H48 H48 bmse000720 1 H49 H49 bmse000720 1 H50 H50 bmse000720 1 H51 H51 bmse000720 1 H52 H52 bmse000720 1 H53 H53 bmse000720 1 H54 H54 bmse000720 1 H55 H55 bmse000720 1 H56 H56 bmse000720 1 H57 H57 bmse000720 1 H58 H58 bmse000720 1 H59 H59 bmse000720 1 H60 H60 bmse000720 1 H61 H61 bmse000720 1 H62 H62 bmse000720 1 H63 H63 bmse000720 1 H64 H64 bmse000720 1 H65 H65 bmse000720 1 H66 H66 bmse000720 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 S1 O5 bmse000720 1 2 covalent DOUB S1 O7 bmse000720 1 3 covalent DOUB S1 O8 bmse000720 1 4 covalent SING S1 C21 bmse000720 1 5 covalent SING O2 C15 bmse000720 1 6 covalent SING O2 C25 bmse000720 1 7 covalent SING O3 C18 bmse000720 1 8 covalent SING O3 C26 bmse000720 1 9 covalent DOUB O4 C25 bmse000720 1 10 covalent SING O5 H66 bmse000720 1 11 covalent DOUB O6 C26 bmse000720 1 12 covalent SING C9 C11 bmse000720 1 13 covalent SING C9 C13 bmse000720 1 14 covalent SING C9 C15 bmse000720 1 15 covalent SING C9 H29 bmse000720 1 16 covalent SING C10 C12 bmse000720 1 17 covalent SING C10 C14 bmse000720 1 18 covalent SING C10 C18 bmse000720 1 19 covalent SING C10 H30 bmse000720 1 20 covalent SING C11 C16 bmse000720 1 21 covalent SING C11 H31 bmse000720 1 22 covalent SING C11 H32 bmse000720 1 23 covalent SING C12 C17 bmse000720 1 24 covalent SING C12 H33 bmse000720 1 25 covalent SING C12 H34 bmse000720 1 26 covalent SING C13 C22 bmse000720 1 27 covalent SING C13 H35 bmse000720 1 28 covalent SING C13 H36 bmse000720 1 29 covalent SING C14 C23 bmse000720 1 30 covalent SING C14 H37 bmse000720 1 31 covalent SING C14 H38 bmse000720 1 32 covalent SING C15 H39 bmse000720 1 33 covalent SING C15 H40 bmse000720 1 34 covalent SING C16 C19 bmse000720 1 35 covalent SING C16 H41 bmse000720 1 36 covalent SING C16 H42 bmse000720 1 37 covalent SING C17 C20 bmse000720 1 38 covalent SING C17 H43 bmse000720 1 39 covalent SING C17 H44 bmse000720 1 40 covalent SING C18 H45 bmse000720 1 41 covalent SING C18 H46 bmse000720 1 42 covalent SING C19 C27 bmse000720 1 43 covalent SING C19 H47 bmse000720 1 44 covalent SING C19 H48 bmse000720 1 45 covalent SING C20 C28 bmse000720 1 46 covalent SING C20 H49 bmse000720 1 47 covalent SING C20 H50 bmse000720 1 48 covalent SING C21 C24 bmse000720 1 49 covalent SING C21 C25 bmse000720 1 50 covalent SING C21 H51 bmse000720 1 51 covalent SING C22 H52 bmse000720 1 52 covalent SING C22 H53 bmse000720 1 53 covalent SING C22 H54 bmse000720 1 54 covalent SING C23 H55 bmse000720 1 55 covalent SING C23 H56 bmse000720 1 56 covalent SING C23 H57 bmse000720 1 57 covalent SING C24 C26 bmse000720 1 58 covalent SING C24 H58 bmse000720 1 59 covalent SING C24 H59 bmse000720 1 60 covalent SING C27 H60 bmse000720 1 61 covalent SING C27 H61 bmse000720 1 62 covalent SING C27 H62 bmse000720 1 63 covalent SING C28 H63 bmse000720 1 64 covalent SING C28 H64 bmse000720 1 65 covalent SING C28 H65 bmse000720 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 111677852 sid 'dioctyl sulfosuccinate' 'matching entry' bmse000720 1 yes PubChem 11339 cid 'dioctyl sulfosuccinate' 'matching entry' bmse000720 1 no PubChem 35230710 sid 'dioctyl sulfosuccinate' 'matching entry' bmse000720 1 no PubChem 10486471 sid 'dioctyl sulfosuccinate' 'matching entry' bmse000720 1 no PubChem 10076 sid 'dioctyl sulfosuccinate' 'matching entry' bmse000720 1 no 'CAS Registry' 10041-19-7 'registry number' 'dioctyl sulfosuccinate' 'matching entry' bmse000720 1 no ChemSpider 13838831 ? 'dioctyl sulfosuccinate' 'matching entry' bmse000720 1 no KEGG C07874 'compound ID' 'dioctyl sulfosuccinate' 'matching entry' bmse000720 1 no NIST 4132196422 ? 'dioctyl sulfosuccinate' 'matching entry' bmse000720 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 bmse000720 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000720 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'dioctyl sulfosuccinate' 'natural abundance' 1 $dioctyl-sulfosuccinate Solute Saturated 1 n/a 'dioctyl sulfosuccinate' n/a bmse000720 1 2 acetone '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000720 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000720 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 bmse000720 _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 bmse000720 1 temperature 298 K bmse000720 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000720 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000720 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000720 1 Processing bmse000720 1 'Data analysis' bmse000720 1 'Peak picking' bmse000720 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000720 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000720 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000720 2 Processing bmse000720 2 'Data analysis' bmse000720 2 'Peak picking' bmse000720 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000720 _Software.ID 3 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000720 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000720 3 'Peak picking' bmse000720 3 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 bmse000720 _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 bmse000720 _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 bmse000720 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000720 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000720 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000720 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000720 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000720 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000720 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000720 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 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000720 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000720 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000720 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000720 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000720 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000720 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000720 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000720 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000720 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000720 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000720 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000720 1 7 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000720 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000720 1 8 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000720 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000720 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 bmse000720 _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 bmse000720 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000720 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 bmse000720 _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 bmse000720 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000720 1 3 '1D 13C' 1 $sample_1 bmse000720 1 4 '1D DEPT90' 1 $sample_1 bmse000720 1 5 '1D DEPT135' 1 $sample_1 bmse000720 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000720 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000720 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000720 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 bmse000720 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 C10 C 13 39.600 4 C10 bmse000720 1 2 1 1 1 C11 C 13 39.580 4 C11 bmse000720 1 3 1 1 1 C12 C 13 34.261 4 C12 bmse000720 1 4 1 1 1 C13 C 13 31.052 4 C13 bmse000720 1 5 1 1 1 C14 C 13 31.037 4 C14 bmse000720 1 6 1 1 1 C15 C 13 30.908 4 C15 bmse000720 1 7 1 1 1 C16 C 13 68.403 4 C16 bmse000720 1 8 1 1 1 C17 C 13 30.871 4 C17 bmse000720 1 9 1 1 1 C18 C 13 29.643 4 C18 bmse000720 1 10 1 1 1 C19 C 13 68.346 4 C19 bmse000720 1 11 1 1 1 C20 C 13 24.339 4 C20 bmse000720 1 12 1 1 1 C21 C 13 24.200 4 C21 bmse000720 1 13 1 1 1 C22 C 13 62.355 1 C22 bmse000720 1 14 1 1 1 C23 C 13 14.436 4 C23 bmse000720 1 15 1 1 1 C24 C 13 14.400 4 C24 bmse000720 1 16 1 1 1 C25 C 13 24.173 4 C25 bmse000720 1 17 1 1 1 C26 C 13 170.46 1 C26 bmse000720 1 18 1 1 1 C27 C 13 172.104 1 C27 bmse000720 1 19 1 1 1 C28 C 13 11.317 4 C28 bmse000720 1 20 1 1 1 C29 C 13 11.275 4 C29 bmse000720 1 21 1 1 1 H30 H 1 1.599 4 H30 bmse000720 1 22 1 1 1 H31 H 1 1.599 4 H31 bmse000720 1 23 1 1 1 H32 H 1 3.140 4 H32 bmse000720 1 24 1 1 1 H33 H 1 2.988 4 H33 bmse000720 1 25 1 1 1 H34 H 1 1.369 4 H34 bmse000720 1 26 1 1 1 H35 H 1 3.140 4 H35 bmse000720 1 27 1 1 1 H36 H 1 2.988 4 H36 bmse000720 1 28 1 1 1 H37 H 1 1.369 4 H37 bmse000720 1 29 1 1 1 H38 H 1 3.140 4 H38 bmse000720 1 30 1 1 1 H39 H 1 2.988 4 H39 bmse000720 1 31 1 1 1 H40 H 1 4.172 4 H40 bmse000720 1 32 1 1 1 H41 H 1 4.037 4 H41 bmse000720 1 33 1 1 1 H42 H 1 1.369 4 H42 bmse000720 1 34 1 1 1 H43 H 1 3.140 4 H43 bmse000720 1 35 1 1 1 H44 H 1 2.988 4 H44 bmse000720 1 36 1 1 1 H45 H 1 1.369 4 H45 bmse000720 1 37 1 1 1 H46 H 1 4.172 4 H46 bmse000720 1 38 1 1 1 H47 H 1 4.037 4 H47 bmse000720 1 39 1 1 1 H48 H 1 3.140 4 H48 bmse000720 1 40 1 1 1 H49 H 1 2.988 4 H49 bmse000720 1 41 1 1 1 H50 H 1 1.369 4 H50 bmse000720 1 42 1 1 1 H51 H 1 3.140 4 H51 bmse000720 1 43 1 1 1 H52 H 1 4.172 4 H52 bmse000720 1 44 1 1 1 H53 H 1 0.901 4 H53 bmse000720 1 45 1 1 1 H54 H 1 0.901 4 H54 bmse000720 1 46 1 1 1 H55 H 1 0.901 4 H55 bmse000720 1 47 1 1 1 H56 H 1 0.901 4 H56 bmse000720 1 48 1 1 1 H57 H 1 0.901 4 H57 bmse000720 1 49 1 1 1 H58 H 1 0.901 4 H58 bmse000720 1 50 1 1 1 H59 H 1 2.988 4 H59 bmse000720 1 51 1 1 1 H60 H 1 1.369 4 H60 bmse000720 1 52 1 1 1 H61 H 1 0.901 4 H61 bmse000720 1 53 1 1 1 H62 H 1 0.901 4 H62 bmse000720 1 54 1 1 1 H63 H 1 0.901 4 H63 bmse000720 1 55 1 1 1 H64 H 1 0.901 4 H64 bmse000720 1 56 1 1 1 H65 H 1 0.901 4 H65 bmse000720 1 57 1 1 1 H66 H 1 0.901 4 H66 bmse000720 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 1 bmse000720 1 1 2 bmse000720 1 2 3 bmse000720 1 2 4 bmse000720 1 2 5 bmse000720 1 2 6 bmse000720 1 2 8 bmse000720 1 2 9 bmse000720 1 2 11 bmse000720 1 2 12 bmse000720 1 2 16 bmse000720 1 3 7 bmse000720 1 3 10 bmse000720 1 4 14 bmse000720 1 4 15 bmse000720 1 4 19 bmse000720 1 4 20 bmse000720 1 5 23 bmse000720 1 5 24 bmse000720 1 5 25 bmse000720 1 5 26 bmse000720 1 5 27 bmse000720 1 5 28 bmse000720 1 5 29 bmse000720 1 5 30 bmse000720 1 5 33 bmse000720 1 5 34 bmse000720 1 5 35 bmse000720 1 5 36 bmse000720 1 5 39 bmse000720 1 5 40 bmse000720 1 5 41 bmse000720 1 5 42 bmse000720 1 5 50 bmse000720 1 5 51 bmse000720 1 6 31 bmse000720 1 6 32 bmse000720 1 6 37 bmse000720 1 6 38 bmse000720 1 6 43 bmse000720 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 bmse000720 _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 bmse000720 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 bmse000720 1 2 $software_2 bmse000720 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000720 1 2 bmse000720 1 3 bmse000720 1 4 bmse000720 1 5 bmse000720 1 6 bmse000720 1 7 bmse000720 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000720 1 2 4 0.5 integration bmse000720 1 3 2 0.5 integration bmse000720 1 4 1 0.5 integration bmse000720 1 5 2 0.5 integration bmse000720 1 6 18 0.5 integration bmse000720 1 7 12 0.5 integration bmse000720 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 4.172 dd bmse000720 1 2 1 4.037 dd bmse000720 1 3 1 3.140 m bmse000720 1 4 1 2.988 s bmse000720 1 5 1 1.599 m bmse000720 1 6 1 1.369 m bmse000720 1 7 1 0.900 m bmse000720 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 4.172 1 1 1 1 H40 bmse000720 1 1 1 4.172 1 1 1 1 H41 bmse000720 1 1 1 4.172 1 1 1 1 H46 bmse000720 1 1 1 4.172 1 1 1 1 H47 bmse000720 1 1 1 4.172 1 1 1 1 H52 bmse000720 1 2 1 4.037 1 1 1 1 H40 bmse000720 1 2 1 4.037 1 1 1 1 H41 bmse000720 1 2 1 4.037 1 1 1 1 H46 bmse000720 1 2 1 4.037 1 1 1 1 H47 bmse000720 1 3 1 3.140 1 1 1 1 H32 bmse000720 1 3 1 3.140 1 1 1 1 H33 bmse000720 1 3 1 3.140 1 1 1 1 H34 bmse000720 1 3 1 3.140 1 1 1 1 H35 bmse000720 1 3 1 3.140 1 1 1 1 H36 bmse000720 1 3 1 3.140 1 1 1 1 H37 bmse000720 1 3 1 3.140 1 1 1 1 H38 bmse000720 1 3 1 3.140 1 1 1 1 H39 bmse000720 1 3 1 3.140 1 1 1 1 H42 bmse000720 1 3 1 3.140 1 1 1 1 H43 bmse000720 1 3 1 3.140 1 1 1 1 H44 bmse000720 1 3 1 3.140 1 1 1 1 H45 bmse000720 1 3 1 3.140 1 1 1 1 H48 bmse000720 1 3 1 3.140 1 1 1 1 H49 bmse000720 1 3 1 3.140 1 1 1 1 H50 bmse000720 1 3 1 3.140 1 1 1 1 H51 bmse000720 1 3 1 3.140 1 1 1 1 H59 bmse000720 1 3 1 3.140 1 1 1 1 H60 bmse000720 1 4 1 2.988 1 1 1 1 H32 bmse000720 1 4 1 2.988 1 1 1 1 H33 bmse000720 1 4 1 2.988 1 1 1 1 H34 bmse000720 1 4 1 2.988 1 1 1 1 H35 bmse000720 1 4 1 2.988 1 1 1 1 H36 bmse000720 1 4 1 2.988 1 1 1 1 H37 bmse000720 1 4 1 2.988 1 1 1 1 H38 bmse000720 1 4 1 2.988 1 1 1 1 H39 bmse000720 1 4 1 2.988 1 1 1 1 H42 bmse000720 1 4 1 2.988 1 1 1 1 H43 bmse000720 1 4 1 2.988 1 1 1 1 H44 bmse000720 1 4 1 2.988 1 1 1 1 H45 bmse000720 1 4 1 2.988 1 1 1 1 H48 bmse000720 1 4 1 2.988 1 1 1 1 H49 bmse000720 1 4 1 2.988 1 1 1 1 H50 bmse000720 1 4 1 2.988 1 1 1 1 H51 bmse000720 1 4 1 2.988 1 1 1 1 H59 bmse000720 1 4 1 2.988 1 1 1 1 H60 bmse000720 1 5 1 1.599 1 1 1 1 H30 bmse000720 1 5 1 1.599 1 1 1 1 H31 bmse000720 1 6 1 1.369 1 1 1 1 H32 bmse000720 1 6 1 1.369 1 1 1 1 H33 bmse000720 1 6 1 1.369 1 1 1 1 H34 bmse000720 1 6 1 1.369 1 1 1 1 H35 bmse000720 1 6 1 1.369 1 1 1 1 H36 bmse000720 1 6 1 1.369 1 1 1 1 H37 bmse000720 1 6 1 1.369 1 1 1 1 H38 bmse000720 1 6 1 1.369 1 1 1 1 H39 bmse000720 1 6 1 1.369 1 1 1 1 H42 bmse000720 1 6 1 1.369 1 1 1 1 H43 bmse000720 1 6 1 1.369 1 1 1 1 H44 bmse000720 1 6 1 1.369 1 1 1 1 H45 bmse000720 1 6 1 1.369 1 1 1 1 H48 bmse000720 1 6 1 1.369 1 1 1 1 H49 bmse000720 1 6 1 1.369 1 1 1 1 H50 bmse000720 1 6 1 1.369 1 1 1 1 H51 bmse000720 1 6 1 1.369 1 1 1 1 H59 bmse000720 1 6 1 1.369 1 1 1 1 H60 bmse000720 1 7 1 0.900 1 1 1 1 H53 bmse000720 1 7 1 0.900 1 1 1 1 H54 bmse000720 1 7 1 0.900 1 1 1 1 H55 bmse000720 1 7 1 0.900 1 1 1 1 H56 bmse000720 1 7 1 0.900 1 1 1 1 H57 bmse000720 1 7 1 0.900 1 1 1 1 H58 bmse000720 1 7 1 0.900 1 1 1 1 H61 bmse000720 1 7 1 0.900 1 1 1 1 H62 bmse000720 1 7 1 0.900 1 1 1 1 H63 bmse000720 1 7 1 0.900 1 1 1 1 H64 bmse000720 1 7 1 0.900 1 1 1 1 H65 bmse000720 1 7 1 0.900 1 1 1 1 H66 bmse000720 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000720 1 2 bmse000720 1 3 bmse000720 1 4 bmse000720 1 5 bmse000720 1 6 bmse000720 1 7 bmse000720 1 8 bmse000720 1 9 bmse000720 1 10 bmse000720 1 11 bmse000720 1 12 bmse000720 1 13 bmse000720 1 14 bmse000720 1 15 bmse000720 1 16 bmse000720 1 17 bmse000720 1 18 bmse000720 1 19 bmse000720 1 20 bmse000720 1 21 bmse000720 1 22 bmse000720 1 23 bmse000720 1 24 bmse000720 1 25 bmse000720 1 26 bmse000720 1 27 bmse000720 1 28 bmse000720 1 29 bmse000720 1 30 bmse000720 1 31 bmse000720 1 32 bmse000720 1 33 bmse000720 1 34 bmse000720 1 35 bmse000720 1 36 bmse000720 1 37 bmse000720 1 38 bmse000720 1 39 bmse000720 1 40 bmse000720 1 41 bmse000720 1 42 bmse000720 1 43 bmse000720 1 44 bmse000720 1 45 bmse000720 1 46 bmse000720 1 47 bmse000720 1 48 bmse000720 1 49 bmse000720 1 50 bmse000720 1 51 bmse000720 1 52 bmse000720 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 6.146 Height bmse000720 1 2 6.625 Height bmse000720 1 3 6.785 Height bmse000720 1 4 6.607 Height bmse000720 1 5 5.270 Height bmse000720 1 6 5.789 Height bmse000720 1 7 13.170 Height bmse000720 1 8 12.717 Height bmse000720 1 9 7.401 Height bmse000720 1 10 11.429 Height bmse000720 1 11 9.090 Height bmse000720 1 12 5.136 Height bmse000720 1 13 6.150 Height bmse000720 1 14 10.509 Height bmse000720 1 15 10.723 Height bmse000720 1 16 12.530 Height bmse000720 1 17 11.596 Height bmse000720 1 18 4.392 Height bmse000720 1 19 3.873 Height bmse000720 1 20 5.546 Height bmse000720 1 21 5.206 Height bmse000720 1 22 11.584 Height bmse000720 1 23 11.066 Height bmse000720 1 24 11.496 Height bmse000720 1 25 12.502 Height bmse000720 1 26 5.988 Height bmse000720 1 27 5.005 Height bmse000720 1 28 24.070 Height bmse000720 1 29 3.518 Height bmse000720 1 30 6.431 Height bmse000720 1 31 8.216 Height bmse000720 1 32 8.576 Height bmse000720 1 33 8.269 Height bmse000720 1 34 5.864 Height bmse000720 1 35 2.570 Height bmse000720 1 36 5.876 Height bmse000720 1 37 4.956 Height bmse000720 1 38 8.070 Height bmse000720 1 39 8.672 Height bmse000720 1 40 12.183 Height bmse000720 1 41 13.759 Height bmse000720 1 42 19.214 Height bmse000720 1 43 18.660 Height bmse000720 1 44 22.031 Height bmse000720 1 45 19.987 Height bmse000720 1 46 97.067 Height bmse000720 1 47 61.946 Height bmse000720 1 48 99.767 Height bmse000720 1 49 83.952 Height bmse000720 1 50 90.847 Height bmse000720 1 51 35.625 Height bmse000720 1 52 29.049 Height bmse000720 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 4.185 bmse000720 1 2 1 4.178 bmse000720 1 3 1 4.163 bmse000720 1 4 1 4.156 bmse000720 1 5 1 4.119 bmse000720 1 6 1 4.109 bmse000720 1 7 1 4.097 bmse000720 1 8 1 4.086 bmse000720 1 9 1 4.076 bmse000720 1 10 1 4.065 bmse000720 1 11 1 4.053 bmse000720 1 12 1 4.043 bmse000720 1 13 1 4.032 bmse000720 1 14 1 4.008 bmse000720 1 15 1 3.997 bmse000720 1 16 1 3.988 bmse000720 1 17 1 3.976 bmse000720 1 18 1 3.966 bmse000720 1 19 1 3.954 bmse000720 1 20 1 3.210 bmse000720 1 21 1 3.187 bmse000720 1 22 1 3.175 bmse000720 1 23 1 3.152 bmse000720 1 24 1 3.114 bmse000720 1 25 1 3.106 bmse000720 1 26 1 3.079 bmse000720 1 27 1 3.071 bmse000720 1 28 1 2.988 bmse000720 1 29 1 1.628 bmse000720 1 30 1 1.617 bmse000720 1 31 1 1.607 bmse000720 1 32 1 1.598 bmse000720 1 33 1 1.588 bmse000720 1 34 1 1.577 bmse000720 1 35 1 1.565 bmse000720 1 36 1 1.439 bmse000720 1 37 1 1.432 bmse000720 1 38 1 1.425 bmse000720 1 39 1 1.418 bmse000720 1 40 1 1.410 bmse000720 1 41 1 1.404 bmse000720 1 42 1 1.394 bmse000720 1 43 1 1.391 bmse000720 1 44 1 1.381 bmse000720 1 45 1 1.367 bmse000720 1 46 1 1.317 bmse000720 1 47 1 0.919 bmse000720 1 48 1 0.911 bmse000720 1 49 1 0.903 bmse000720 1 50 1 0.897 bmse000720 1 51 1 0.889 bmse000720 1 52 1 0.883 bmse000720 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 bmse000720 _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 bmse000720 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 bmse000720 2 2 $software_2 bmse000720 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000720 2 2 bmse000720 2 3 bmse000720 2 4 bmse000720 2 5 bmse000720 2 6 bmse000720 2 7 bmse000720 2 8 bmse000720 2 9 bmse000720 2 10 bmse000720 2 11 bmse000720 2 12 bmse000720 2 13 bmse000720 2 14 bmse000720 2 15 bmse000720 2 16 bmse000720 2 17 bmse000720 2 18 bmse000720 2 19 bmse000720 2 20 bmse000720 2 21 bmse000720 2 22 bmse000720 2 23 bmse000720 2 24 bmse000720 2 25 bmse000720 2 26 bmse000720 2 27 bmse000720 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 1 172.104 bmse000720 2 2 1 170.460 bmse000720 2 3 1 68.403 bmse000720 2 4 1 68.346 bmse000720 2 5 1 67.466 bmse000720 2 6 1 67.452 bmse000720 2 7 1 62.355 bmse000720 2 8 1 39.600 bmse000720 2 9 1 39.580 bmse000720 2 10 1 39.470 bmse000720 2 11 1 39.410 bmse000720 2 12 1 34.261 bmse000720 2 13 1 31.052 bmse000720 2 14 1 31.037 bmse000720 2 15 1 30.908 bmse000720 2 16 1 30.871 bmse000720 2 17 1 29.643 bmse000720 2 18 1 24.339 bmse000720 2 19 1 24.200 bmse000720 2 20 1 24.173 bmse000720 2 21 1 23.695 bmse000720 2 22 1 23.675 bmse000720 2 23 1 14.436 bmse000720 2 24 1 14.400 bmse000720 2 25 1 11.317 bmse000720 2 26 1 11.275 bmse000720 2 27 1 11.250 bmse000720 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 172.104 1 1 1 1 C27 bmse000720 2 2 1 170.460 1 1 1 1 C26 bmse000720 2 3 1 68.403 1 1 1 1 C16 bmse000720 2 3 1 68.403 1 1 1 1 C19 bmse000720 2 4 1 68.346 1 1 1 1 C16 bmse000720 2 4 1 68.346 1 1 1 1 C19 bmse000720 2 5 1 67.466 1 1 1 1 C16 bmse000720 2 5 1 67.466 1 1 1 1 C19 bmse000720 2 6 1 67.452 1 1 1 1 C16 bmse000720 2 6 1 67.452 1 1 1 1 C19 bmse000720 2 7 1 62.355 1 1 1 1 C22 bmse000720 2 8 1 39.600 1 1 1 1 C10 bmse000720 2 8 1 39.600 1 1 1 1 C11 bmse000720 2 9 1 39.580 1 1 1 1 C10 bmse000720 2 9 1 39.580 1 1 1 1 C11 bmse000720 2 10 1 39.470 1 1 1 1 C10 bmse000720 2 10 1 39.470 1 1 1 1 C11 bmse000720 2 11 1 39.410 1 1 1 1 C10 bmse000720 2 11 1 39.410 1 1 1 1 C11 bmse000720 2 12 1 34.261 1 1 1 1 C12 bmse000720 2 12 1 34.261 1 1 1 1 C13 bmse000720 2 12 1 34.261 1 1 1 1 C14 bmse000720 2 12 1 34.261 1 1 1 1 C15 bmse000720 2 12 1 34.261 1 1 1 1 C17 bmse000720 2 12 1 34.261 1 1 1 1 C18 bmse000720 2 12 1 34.261 1 1 1 1 C20 bmse000720 2 12 1 34.261 1 1 1 1 C21 bmse000720 2 12 1 34.261 1 1 1 1 C25 bmse000720 2 13 1 31.052 1 1 1 1 C12 bmse000720 2 13 1 31.052 1 1 1 1 C13 bmse000720 2 13 1 31.052 1 1 1 1 C14 bmse000720 2 13 1 31.052 1 1 1 1 C15 bmse000720 2 13 1 31.052 1 1 1 1 C17 bmse000720 2 13 1 31.052 1 1 1 1 C18 bmse000720 2 13 1 31.052 1 1 1 1 C20 bmse000720 2 13 1 31.052 1 1 1 1 C21 bmse000720 2 13 1 31.052 1 1 1 1 C25 bmse000720 2 14 1 31.037 1 1 1 1 C12 bmse000720 2 14 1 31.037 1 1 1 1 C13 bmse000720 2 14 1 31.037 1 1 1 1 C14 bmse000720 2 14 1 31.037 1 1 1 1 C15 bmse000720 2 14 1 31.037 1 1 1 1 C17 bmse000720 2 14 1 31.037 1 1 1 1 C18 bmse000720 2 14 1 31.037 1 1 1 1 C20 bmse000720 2 14 1 31.037 1 1 1 1 C21 bmse000720 2 14 1 31.037 1 1 1 1 C25 bmse000720 2 15 1 30.908 1 1 1 1 C12 bmse000720 2 15 1 30.908 1 1 1 1 C13 bmse000720 2 15 1 30.908 1 1 1 1 C14 bmse000720 2 15 1 30.908 1 1 1 1 C15 bmse000720 2 15 1 30.908 1 1 1 1 C17 bmse000720 2 15 1 30.908 1 1 1 1 C18 bmse000720 2 15 1 30.908 1 1 1 1 C20 bmse000720 2 15 1 30.908 1 1 1 1 C21 bmse000720 2 15 1 30.908 1 1 1 1 C25 bmse000720 2 16 1 30.871 1 1 1 1 C12 bmse000720 2 16 1 30.871 1 1 1 1 C13 bmse000720 2 16 1 30.871 1 1 1 1 C14 bmse000720 2 16 1 30.871 1 1 1 1 C15 bmse000720 2 16 1 30.871 1 1 1 1 C17 bmse000720 2 16 1 30.871 1 1 1 1 C18 bmse000720 2 16 1 30.871 1 1 1 1 C20 bmse000720 2 16 1 30.871 1 1 1 1 C21 bmse000720 2 16 1 30.871 1 1 1 1 C25 bmse000720 2 17 1 29.643 1 1 1 1 C12 bmse000720 2 17 1 29.643 1 1 1 1 C13 bmse000720 2 17 1 29.643 1 1 1 1 C14 bmse000720 2 17 1 29.643 1 1 1 1 C15 bmse000720 2 17 1 29.643 1 1 1 1 C17 bmse000720 2 17 1 29.643 1 1 1 1 C18 bmse000720 2 17 1 29.643 1 1 1 1 C20 bmse000720 2 17 1 29.643 1 1 1 1 C21 bmse000720 2 17 1 29.643 1 1 1 1 C25 bmse000720 2 18 1 24.339 1 1 1 1 C12 bmse000720 2 18 1 24.339 1 1 1 1 C13 bmse000720 2 18 1 24.339 1 1 1 1 C14 bmse000720 2 18 1 24.339 1 1 1 1 C15 bmse000720 2 18 1 24.339 1 1 1 1 C17 bmse000720 2 18 1 24.339 1 1 1 1 C18 bmse000720 2 18 1 24.339 1 1 1 1 C20 bmse000720 2 18 1 24.339 1 1 1 1 C21 bmse000720 2 18 1 24.339 1 1 1 1 C25 bmse000720 2 19 1 24.200 1 1 1 1 C12 bmse000720 2 19 1 24.200 1 1 1 1 C13 bmse000720 2 19 1 24.200 1 1 1 1 C14 bmse000720 2 19 1 24.200 1 1 1 1 C15 bmse000720 2 19 1 24.200 1 1 1 1 C17 bmse000720 2 19 1 24.200 1 1 1 1 C18 bmse000720 2 19 1 24.200 1 1 1 1 C20 bmse000720 2 19 1 24.200 1 1 1 1 C21 bmse000720 2 19 1 24.200 1 1 1 1 C25 bmse000720 2 20 1 24.173 1 1 1 1 C12 bmse000720 2 20 1 24.173 1 1 1 1 C13 bmse000720 2 20 1 24.173 1 1 1 1 C14 bmse000720 2 20 1 24.173 1 1 1 1 C15 bmse000720 2 20 1 24.173 1 1 1 1 C17 bmse000720 2 20 1 24.173 1 1 1 1 C18 bmse000720 2 20 1 24.173 1 1 1 1 C20 bmse000720 2 20 1 24.173 1 1 1 1 C21 bmse000720 2 20 1 24.173 1 1 1 1 C25 bmse000720 2 21 1 23.695 1 1 1 1 C12 bmse000720 2 21 1 23.695 1 1 1 1 C13 bmse000720 2 21 1 23.695 1 1 1 1 C14 bmse000720 2 21 1 23.695 1 1 1 1 C15 bmse000720 2 21 1 23.695 1 1 1 1 C17 bmse000720 2 21 1 23.695 1 1 1 1 C18 bmse000720 2 21 1 23.695 1 1 1 1 C20 bmse000720 2 21 1 23.695 1 1 1 1 C21 bmse000720 2 21 1 23.695 1 1 1 1 C25 bmse000720 2 22 1 23.675 1 1 1 1 C12 bmse000720 2 22 1 23.675 1 1 1 1 C13 bmse000720 2 22 1 23.675 1 1 1 1 C14 bmse000720 2 22 1 23.675 1 1 1 1 C15 bmse000720 2 22 1 23.675 1 1 1 1 C17 bmse000720 2 22 1 23.675 1 1 1 1 C18 bmse000720 2 22 1 23.675 1 1 1 1 C20 bmse000720 2 22 1 23.675 1 1 1 1 C21 bmse000720 2 22 1 23.675 1 1 1 1 C25 bmse000720 2 23 1 14.436 1 1 1 1 C23 bmse000720 2 23 1 14.436 1 1 1 1 C24 bmse000720 2 23 1 14.436 1 1 1 1 C28 bmse000720 2 23 1 14.436 1 1 1 1 C29 bmse000720 2 24 1 14.400 1 1 1 1 C23 bmse000720 2 24 1 14.400 1 1 1 1 C24 bmse000720 2 24 1 14.400 1 1 1 1 C28 bmse000720 2 24 1 14.400 1 1 1 1 C29 bmse000720 2 25 1 11.317 1 1 1 1 C23 bmse000720 2 25 1 11.317 1 1 1 1 C24 bmse000720 2 25 1 11.317 1 1 1 1 C28 bmse000720 2 25 1 11.317 1 1 1 1 C29 bmse000720 2 26 1 11.275 1 1 1 1 C23 bmse000720 2 26 1 11.275 1 1 1 1 C24 bmse000720 2 26 1 11.275 1 1 1 1 C28 bmse000720 2 26 1 11.275 1 1 1 1 C29 bmse000720 2 27 1 11.250 1 1 1 1 C23 bmse000720 2 27 1 11.250 1 1 1 1 C24 bmse000720 2 27 1 11.250 1 1 1 1 C28 bmse000720 2 27 1 11.250 1 1 1 1 C29 bmse000720 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000720 2 2 bmse000720 2 3 bmse000720 2 4 bmse000720 2 5 bmse000720 2 6 bmse000720 2 7 bmse000720 2 8 bmse000720 2 9 bmse000720 2 10 bmse000720 2 11 bmse000720 2 12 bmse000720 2 13 bmse000720 2 14 bmse000720 2 15 bmse000720 2 16 bmse000720 2 17 bmse000720 2 18 bmse000720 2 19 bmse000720 2 20 bmse000720 2 21 bmse000720 2 22 bmse000720 2 23 bmse000720 2 24 bmse000720 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 2.683 Height bmse000720 2 2 2.861 Height bmse000720 2 3 2.213 Height bmse000720 2 4 2.087 Height bmse000720 2 5 2.886 Height bmse000720 2 6 4.313 Height bmse000720 2 7 2.863 Height bmse000720 2 8 4.075 Height bmse000720 2 9 2.067 Height bmse000720 2 10 2.728 Height bmse000720 2 11 2.794 Height bmse000720 2 12 4.387 Height bmse000720 2 13 3.283 Height bmse000720 2 14 2.762 Height bmse000720 2 15 5.344 Height bmse000720 2 16 5.956 Height bmse000720 2 17 3.898 Height bmse000720 2 18 3.843 Height bmse000720 2 19 10.042 Height bmse000720 2 20 6.468 Height bmse000720 2 21 8.711 Height bmse000720 2 22 7.021 Height bmse000720 2 23 4.271 Height bmse000720 2 24 4.918 Height bmse000720 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 1 172.109 bmse000720 2 2 1 170.478 bmse000720 2 3 1 68.405 bmse000720 2 4 1 68.346 bmse000720 2 5 1 67.475 bmse000720 2 6 1 62.369 bmse000720 2 7 1 39.610 bmse000720 2 8 1 39.585 bmse000720 2 9 1 39.479 bmse000720 2 10 1 39.412 bmse000720 2 11 1 34.269 bmse000720 2 12 1 31.038 bmse000720 2 13 1 30.920 bmse000720 2 14 1 30.886 bmse000720 2 15 1 29.651 bmse000720 2 16 1 24.350 bmse000720 2 17 1 24.210 bmse000720 2 18 1 24.181 bmse000720 2 19 1 23.697 bmse000720 2 20 1 14.438 bmse000720 2 21 1 14.414 bmse000720 2 22 1 11.328 bmse000720 2 23 1 11.290 bmse000720 2 24 1 11.260 bmse000720 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 bmse000720 _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 bmse000720 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 bmse000720 3 2 $software_2 bmse000720 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000720 3 2 bmse000720 3 3 bmse000720 3 4 bmse000720 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 62.354 bmse000720 3 2 1 39.598 bmse000720 3 3 1 39.578 bmse000720 3 4 1 39.468 bmse000720 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 62.354 1 1 1 1 C22 bmse000720 3 2 1 39.598 1 1 1 1 C10 bmse000720 3 2 1 39.598 1 1 1 1 C11 bmse000720 3 3 1 39.578 1 1 1 1 C10 bmse000720 3 3 1 39.578 1 1 1 1 C11 bmse000720 3 4 1 39.468 1 1 1 1 C10 bmse000720 3 4 1 39.468 1 1 1 1 C11 bmse000720 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 bmse000720 _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 bmse000720 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 bmse000720 4 2 $software_2 bmse000720 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000720 4 2 bmse000720 4 3 bmse000720 4 4 bmse000720 4 5 bmse000720 4 6 bmse000720 4 7 bmse000720 4 8 bmse000720 4 9 bmse000720 4 10 bmse000720 4 11 bmse000720 4 12 bmse000720 4 13 bmse000720 4 14 bmse000720 4 15 bmse000720 4 16 bmse000720 4 17 bmse000720 4 18 bmse000720 4 19 bmse000720 4 20 bmse000720 4 21 bmse000720 4 22 bmse000720 4 23 bmse000720 4 24 bmse000720 4 25 bmse000720 4 26 bmse000720 4 27 bmse000720 4 28 bmse000720 4 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 -1 direction bmse000720 4 2 -1 direction bmse000720 4 3 -1 direction bmse000720 4 4 -1 direction bmse000720 4 5 1 direction bmse000720 4 6 1 direction bmse000720 4 7 1 direction bmse000720 4 8 1 direction bmse000720 4 9 1 direction bmse000720 4 10 -1 direction bmse000720 4 11 -1 direction bmse000720 4 12 -1 direction bmse000720 4 13 -1 direction bmse000720 4 14 -1 direction bmse000720 4 15 -1 direction bmse000720 4 16 -1 direction bmse000720 4 17 -1 direction bmse000720 4 18 -1 direction bmse000720 4 19 -1 direction bmse000720 4 20 -1 direction bmse000720 4 21 -1 direction bmse000720 4 22 -1 direction bmse000720 4 23 -1 direction bmse000720 4 24 1 direction bmse000720 4 25 1 direction bmse000720 4 26 1 direction bmse000720 4 27 1 direction bmse000720 4 28 1 direction bmse000720 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 68.402 negative bmse000720 4 2 1 68.345 negative bmse000720 4 3 1 67.465 negative bmse000720 4 4 1 67.451 negative bmse000720 4 5 1 62.355 positive bmse000720 4 6 1 39.600 positive bmse000720 4 7 1 39.580 positive bmse000720 4 8 1 39.470 positive bmse000720 4 9 1 39.409 positive bmse000720 4 10 1 34.255 negative bmse000720 4 11 1 31.051 negative bmse000720 4 12 1 31.033 negative bmse000720 4 13 1 30.906 negative bmse000720 4 14 1 30.870 negative bmse000720 4 15 1 29.693 negative bmse000720 4 16 1 29.673 negative bmse000720 4 17 1 29.640 negative bmse000720 4 18 1 29.632 negative bmse000720 4 19 1 24.337 negative bmse000720 4 20 1 24.198 negative bmse000720 4 21 1 24.172 negative bmse000720 4 22 1 23.694 negative bmse000720 4 23 1 23.674 negative bmse000720 4 24 1 14.431 positive bmse000720 4 25 1 14.394 positive bmse000720 4 26 1 11.316 positive bmse000720 4 27 1 11.273 positive bmse000720 4 28 1 11.247 positive bmse000720 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 68.402 1 1 1 1 C16 bmse000720 4 1 1 68.402 1 1 1 1 C19 bmse000720 4 2 1 68.345 1 1 1 1 C16 bmse000720 4 2 1 68.345 1 1 1 1 C19 bmse000720 4 3 1 67.465 1 1 1 1 C16 bmse000720 4 3 1 67.465 1 1 1 1 C19 bmse000720 4 4 1 67.451 1 1 1 1 C16 bmse000720 4 4 1 67.451 1 1 1 1 C19 bmse000720 4 5 1 62.355 1 1 1 1 C22 bmse000720 4 6 1 39.600 1 1 1 1 C10 bmse000720 4 6 1 39.600 1 1 1 1 C11 bmse000720 4 7 1 39.580 1 1 1 1 C10 bmse000720 4 7 1 39.580 1 1 1 1 C11 bmse000720 4 8 1 39.470 1 1 1 1 C10 bmse000720 4 8 1 39.470 1 1 1 1 C11 bmse000720 4 9 1 39.409 1 1 1 1 C10 bmse000720 4 9 1 39.409 1 1 1 1 C11 bmse000720 4 10 1 34.255 1 1 1 1 C12 bmse000720 4 10 1 34.255 1 1 1 1 C13 bmse000720 4 10 1 34.255 1 1 1 1 C14 bmse000720 4 10 1 34.255 1 1 1 1 C15 bmse000720 4 10 1 34.255 1 1 1 1 C17 bmse000720 4 10 1 34.255 1 1 1 1 C18 bmse000720 4 10 1 34.255 1 1 1 1 C20 bmse000720 4 10 1 34.255 1 1 1 1 C21 bmse000720 4 10 1 34.255 1 1 1 1 C25 bmse000720 4 11 1 31.051 1 1 1 1 C12 bmse000720 4 11 1 31.051 1 1 1 1 C13 bmse000720 4 11 1 31.051 1 1 1 1 C14 bmse000720 4 11 1 31.051 1 1 1 1 C15 bmse000720 4 11 1 31.051 1 1 1 1 C17 bmse000720 4 11 1 31.051 1 1 1 1 C18 bmse000720 4 11 1 31.051 1 1 1 1 C20 bmse000720 4 11 1 31.051 1 1 1 1 C21 bmse000720 4 11 1 31.051 1 1 1 1 C25 bmse000720 4 12 1 31.033 1 1 1 1 C12 bmse000720 4 12 1 31.033 1 1 1 1 C13 bmse000720 4 12 1 31.033 1 1 1 1 C14 bmse000720 4 12 1 31.033 1 1 1 1 C15 bmse000720 4 12 1 31.033 1 1 1 1 C17 bmse000720 4 12 1 31.033 1 1 1 1 C18 bmse000720 4 12 1 31.033 1 1 1 1 C20 bmse000720 4 12 1 31.033 1 1 1 1 C21 bmse000720 4 12 1 31.033 1 1 1 1 C25 bmse000720 4 13 1 30.906 1 1 1 1 C12 bmse000720 4 13 1 30.906 1 1 1 1 C13 bmse000720 4 13 1 30.906 1 1 1 1 C14 bmse000720 4 13 1 30.906 1 1 1 1 C15 bmse000720 4 13 1 30.906 1 1 1 1 C17 bmse000720 4 13 1 30.906 1 1 1 1 C18 bmse000720 4 13 1 30.906 1 1 1 1 C20 bmse000720 4 13 1 30.906 1 1 1 1 C21 bmse000720 4 13 1 30.906 1 1 1 1 C25 bmse000720 4 14 1 30.870 1 1 1 1 C12 bmse000720 4 14 1 30.870 1 1 1 1 C13 bmse000720 4 14 1 30.870 1 1 1 1 C14 bmse000720 4 14 1 30.870 1 1 1 1 C15 bmse000720 4 14 1 30.870 1 1 1 1 C17 bmse000720 4 14 1 30.870 1 1 1 1 C18 bmse000720 4 14 1 30.870 1 1 1 1 C20 bmse000720 4 14 1 30.870 1 1 1 1 C21 bmse000720 4 14 1 30.870 1 1 1 1 C25 bmse000720 4 15 1 29.693 1 1 1 1 C12 bmse000720 4 15 1 29.693 1 1 1 1 C13 bmse000720 4 15 1 29.693 1 1 1 1 C14 bmse000720 4 15 1 29.693 1 1 1 1 C15 bmse000720 4 15 1 29.693 1 1 1 1 C17 bmse000720 4 15 1 29.693 1 1 1 1 C18 bmse000720 4 15 1 29.693 1 1 1 1 C20 bmse000720 4 15 1 29.693 1 1 1 1 C21 bmse000720 4 15 1 29.693 1 1 1 1 C25 bmse000720 4 16 1 29.673 1 1 1 1 C12 bmse000720 4 16 1 29.673 1 1 1 1 C13 bmse000720 4 16 1 29.673 1 1 1 1 C14 bmse000720 4 16 1 29.673 1 1 1 1 C15 bmse000720 4 16 1 29.673 1 1 1 1 C17 bmse000720 4 16 1 29.673 1 1 1 1 C18 bmse000720 4 16 1 29.673 1 1 1 1 C20 bmse000720 4 16 1 29.673 1 1 1 1 C21 bmse000720 4 16 1 29.673 1 1 1 1 C25 bmse000720 4 17 1 29.640 1 1 1 1 C12 bmse000720 4 17 1 29.640 1 1 1 1 C13 bmse000720 4 17 1 29.640 1 1 1 1 C14 bmse000720 4 17 1 29.640 1 1 1 1 C15 bmse000720 4 17 1 29.640 1 1 1 1 C17 bmse000720 4 17 1 29.640 1 1 1 1 C18 bmse000720 4 17 1 29.640 1 1 1 1 C20 bmse000720 4 17 1 29.640 1 1 1 1 C21 bmse000720 4 17 1 29.640 1 1 1 1 C25 bmse000720 4 18 1 29.632 1 1 1 1 C12 bmse000720 4 18 1 29.632 1 1 1 1 C13 bmse000720 4 18 1 29.632 1 1 1 1 C14 bmse000720 4 18 1 29.632 1 1 1 1 C15 bmse000720 4 18 1 29.632 1 1 1 1 C17 bmse000720 4 18 1 29.632 1 1 1 1 C18 bmse000720 4 18 1 29.632 1 1 1 1 C20 bmse000720 4 18 1 29.632 1 1 1 1 C21 bmse000720 4 18 1 29.632 1 1 1 1 C25 bmse000720 4 19 1 24.337 1 1 1 1 C12 bmse000720 4 19 1 24.337 1 1 1 1 C13 bmse000720 4 19 1 24.337 1 1 1 1 C14 bmse000720 4 19 1 24.337 1 1 1 1 C15 bmse000720 4 19 1 24.337 1 1 1 1 C17 bmse000720 4 19 1 24.337 1 1 1 1 C18 bmse000720 4 19 1 24.337 1 1 1 1 C20 bmse000720 4 19 1 24.337 1 1 1 1 C21 bmse000720 4 19 1 24.337 1 1 1 1 C25 bmse000720 4 20 1 24.198 1 1 1 1 C12 bmse000720 4 20 1 24.198 1 1 1 1 C13 bmse000720 4 20 1 24.198 1 1 1 1 C14 bmse000720 4 20 1 24.198 1 1 1 1 C15 bmse000720 4 20 1 24.198 1 1 1 1 C17 bmse000720 4 20 1 24.198 1 1 1 1 C18 bmse000720 4 20 1 24.198 1 1 1 1 C20 bmse000720 4 20 1 24.198 1 1 1 1 C21 bmse000720 4 20 1 24.198 1 1 1 1 C25 bmse000720 4 21 1 24.172 1 1 1 1 C12 bmse000720 4 21 1 24.172 1 1 1 1 C13 bmse000720 4 21 1 24.172 1 1 1 1 C14 bmse000720 4 21 1 24.172 1 1 1 1 C15 bmse000720 4 21 1 24.172 1 1 1 1 C17 bmse000720 4 21 1 24.172 1 1 1 1 C18 bmse000720 4 21 1 24.172 1 1 1 1 C20 bmse000720 4 21 1 24.172 1 1 1 1 C21 bmse000720 4 21 1 24.172 1 1 1 1 C25 bmse000720 4 22 1 23.694 1 1 1 1 C12 bmse000720 4 22 1 23.694 1 1 1 1 C13 bmse000720 4 22 1 23.694 1 1 1 1 C14 bmse000720 4 22 1 23.694 1 1 1 1 C15 bmse000720 4 22 1 23.694 1 1 1 1 C17 bmse000720 4 22 1 23.694 1 1 1 1 C18 bmse000720 4 22 1 23.694 1 1 1 1 C20 bmse000720 4 22 1 23.694 1 1 1 1 C21 bmse000720 4 22 1 23.694 1 1 1 1 C25 bmse000720 4 23 1 23.674 1 1 1 1 C12 bmse000720 4 23 1 23.674 1 1 1 1 C13 bmse000720 4 23 1 23.674 1 1 1 1 C14 bmse000720 4 23 1 23.674 1 1 1 1 C15 bmse000720 4 23 1 23.674 1 1 1 1 C17 bmse000720 4 23 1 23.674 1 1 1 1 C18 bmse000720 4 23 1 23.674 1 1 1 1 C20 bmse000720 4 23 1 23.674 1 1 1 1 C21 bmse000720 4 23 1 23.674 1 1 1 1 C25 bmse000720 4 24 1 14.431 1 1 1 1 C23 bmse000720 4 24 1 14.431 1 1 1 1 C24 bmse000720 4 24 1 14.431 1 1 1 1 C28 bmse000720 4 24 1 14.431 1 1 1 1 C29 bmse000720 4 25 1 14.394 1 1 1 1 C23 bmse000720 4 25 1 14.394 1 1 1 1 C24 bmse000720 4 25 1 14.394 1 1 1 1 C28 bmse000720 4 25 1 14.394 1 1 1 1 C29 bmse000720 4 26 1 11.316 1 1 1 1 C23 bmse000720 4 26 1 11.316 1 1 1 1 C24 bmse000720 4 26 1 11.316 1 1 1 1 C28 bmse000720 4 26 1 11.316 1 1 1 1 C29 bmse000720 4 27 1 11.273 1 1 1 1 C23 bmse000720 4 27 1 11.273 1 1 1 1 C24 bmse000720 4 27 1 11.273 1 1 1 1 C28 bmse000720 4 27 1 11.273 1 1 1 1 C29 bmse000720 4 28 1 11.247 1 1 1 1 C23 bmse000720 4 28 1 11.247 1 1 1 1 C24 bmse000720 4 28 1 11.247 1 1 1 1 C28 bmse000720 4 28 1 11.247 1 1 1 1 C29 bmse000720 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000720 _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 bmse000720 5 2 C 13 'Full C' 29664.5950108848 bmse000720 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 bmse000720 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000720 5 2 bmse000720 5 3 bmse000720 5 4 bmse000720 5 5 bmse000720 5 6 bmse000720 5 7 bmse000720 5 8 bmse000720 5 9 bmse000720 5 10 bmse000720 5 11 bmse000720 5 12 bmse000720 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.086 bmse000720 5 1 2 68.2286 bmse000720 5 2 1 3.996 bmse000720 5 2 2 67.3669 bmse000720 5 3 1 4.174 bmse000720 5 3 2 62.2472 bmse000720 5 4 1 1.600 bmse000720 5 4 2 39.4197 bmse000720 5 5 1 3.177 bmse000720 5 5 2 34.1558 bmse000720 5 6 1 3.115 bmse000720 5 6 2 34.1558 bmse000720 5 7 1 1.333 bmse000720 5 7 2 30.8955 bmse000720 5 8 1 1.321 bmse000720 5 8 2 29.5981 bmse000720 5 9 1 1.392 bmse000720 5 9 2 24.1244 bmse000720 5 10 1 1.326 bmse000720 5 10 2 23.5974 bmse000720 5 11 1 0.913 bmse000720 5 11 2 14.3278 bmse000720 5 12 1 0.903 bmse000720 5 12 2 11.1047 bmse000720 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.086 1 1 1 H45 bmse000720 5 1 1 4.086 1 1 1 H46 bmse000720 5 1 1 4.086 1 1 1 H39 bmse000720 5 1 1 4.086 1 1 1 H40 bmse000720 5 1 2 68.2286 1 1 1 C15 bmse000720 5 1 2 68.2286 1 1 1 C18 bmse000720 5 2 1 3.996 1 1 1 H45 bmse000720 5 2 1 3.996 1 1 1 H46 bmse000720 5 2 1 3.996 1 1 1 H39 bmse000720 5 2 1 3.996 1 1 1 H40 bmse000720 5 2 2 67.3669 1 1 1 C15 bmse000720 5 2 2 67.3669 1 1 1 C18 bmse000720 5 3 1 4.174 1 1 1 H51 bmse000720 5 3 2 62.2472 1 1 1 C21 bmse000720 5 4 1 1.600 1 1 1 H29 bmse000720 5 4 1 1.600 1 1 1 H30 bmse000720 5 4 2 39.4197 1 1 1 C9 bmse000720 5 4 2 39.4197 1 1 1 C10 bmse000720 5 5 1 3.177 1 1 1 H31 bmse000720 5 5 1 3.177 1 1 1 H32 bmse000720 5 5 1 3.177 1 1 1 H33 bmse000720 5 5 1 3.177 1 1 1 H34 bmse000720 5 5 1 3.177 1 1 1 H35 bmse000720 5 5 1 3.177 1 1 1 H36 bmse000720 5 5 1 3.177 1 1 1 H37 bmse000720 5 5 1 3.177 1 1 1 H38 bmse000720 5 5 1 3.177 1 1 1 H41 bmse000720 5 5 1 3.177 1 1 1 H42 bmse000720 5 5 1 3.177 1 1 1 H43 bmse000720 5 5 1 3.177 1 1 1 H44 bmse000720 5 5 1 3.177 1 1 1 H47 bmse000720 5 5 1 3.177 1 1 1 H48 bmse000720 5 5 1 3.177 1 1 1 H49 bmse000720 5 5 1 3.177 1 1 1 H50 bmse000720 5 5 1 3.177 1 1 1 H58 bmse000720 5 5 1 3.177 1 1 1 H59 bmse000720 5 5 2 34.1558 1 1 1 C11 bmse000720 5 5 2 34.1558 1 1 1 C12 bmse000720 5 5 2 34.1558 1 1 1 C13 bmse000720 5 5 2 34.1558 1 1 1 C14 bmse000720 5 5 2 34.1558 1 1 1 C16 bmse000720 5 5 2 34.1558 1 1 1 C17 bmse000720 5 5 2 34.1558 1 1 1 C19 bmse000720 5 5 2 34.1558 1 1 1 C20 bmse000720 5 5 2 34.1558 1 1 1 C24 bmse000720 5 6 1 3.115 1 1 1 H31 bmse000720 5 6 1 3.115 1 1 1 H32 bmse000720 5 6 1 3.115 1 1 1 H33 bmse000720 5 6 1 3.115 1 1 1 H34 bmse000720 5 6 1 3.115 1 1 1 H35 bmse000720 5 6 1 3.115 1 1 1 H36 bmse000720 5 6 1 3.115 1 1 1 H37 bmse000720 5 6 1 3.115 1 1 1 H38 bmse000720 5 6 1 3.115 1 1 1 H41 bmse000720 5 6 1 3.115 1 1 1 H42 bmse000720 5 6 1 3.115 1 1 1 H43 bmse000720 5 6 1 3.115 1 1 1 H44 bmse000720 5 6 1 3.115 1 1 1 H47 bmse000720 5 6 1 3.115 1 1 1 H48 bmse000720 5 6 1 3.115 1 1 1 H49 bmse000720 5 6 1 3.115 1 1 1 H50 bmse000720 5 6 1 3.115 1 1 1 H58 bmse000720 5 6 1 3.115 1 1 1 H59 bmse000720 5 6 2 34.1558 1 1 1 C11 bmse000720 5 6 2 34.1558 1 1 1 C12 bmse000720 5 6 2 34.1558 1 1 1 C13 bmse000720 5 6 2 34.1558 1 1 1 C14 bmse000720 5 6 2 34.1558 1 1 1 C16 bmse000720 5 6 2 34.1558 1 1 1 C17 bmse000720 5 6 2 34.1558 1 1 1 C19 bmse000720 5 6 2 34.1558 1 1 1 C20 bmse000720 5 6 2 34.1558 1 1 1 C24 bmse000720 5 7 1 1.333 1 1 1 H31 bmse000720 5 7 1 1.333 1 1 1 H32 bmse000720 5 7 1 1.333 1 1 1 H33 bmse000720 5 7 1 1.333 1 1 1 H34 bmse000720 5 7 1 1.333 1 1 1 H35 bmse000720 5 7 1 1.333 1 1 1 H36 bmse000720 5 7 1 1.333 1 1 1 H37 bmse000720 5 7 1 1.333 1 1 1 H38 bmse000720 5 7 1 1.333 1 1 1 H41 bmse000720 5 7 1 1.333 1 1 1 H42 bmse000720 5 7 1 1.333 1 1 1 H43 bmse000720 5 7 1 1.333 1 1 1 H44 bmse000720 5 7 1 1.333 1 1 1 H47 bmse000720 5 7 1 1.333 1 1 1 H48 bmse000720 5 7 1 1.333 1 1 1 H49 bmse000720 5 7 1 1.333 1 1 1 H50 bmse000720 5 7 1 1.333 1 1 1 H58 bmse000720 5 7 1 1.333 1 1 1 H59 bmse000720 5 7 2 30.8955 1 1 1 C11 bmse000720 5 7 2 30.8955 1 1 1 C12 bmse000720 5 7 2 30.8955 1 1 1 C13 bmse000720 5 7 2 30.8955 1 1 1 C14 bmse000720 5 7 2 30.8955 1 1 1 C16 bmse000720 5 7 2 30.8955 1 1 1 C17 bmse000720 5 7 2 30.8955 1 1 1 C19 bmse000720 5 7 2 30.8955 1 1 1 C20 bmse000720 5 7 2 30.8955 1 1 1 C24 bmse000720 5 8 1 1.321 1 1 1 H31 bmse000720 5 8 1 1.321 1 1 1 H32 bmse000720 5 8 1 1.321 1 1 1 H33 bmse000720 5 8 1 1.321 1 1 1 H34 bmse000720 5 8 1 1.321 1 1 1 H35 bmse000720 5 8 1 1.321 1 1 1 H36 bmse000720 5 8 1 1.321 1 1 1 H37 bmse000720 5 8 1 1.321 1 1 1 H38 bmse000720 5 8 1 1.321 1 1 1 H41 bmse000720 5 8 1 1.321 1 1 1 H42 bmse000720 5 8 1 1.321 1 1 1 H43 bmse000720 5 8 1 1.321 1 1 1 H44 bmse000720 5 8 1 1.321 1 1 1 H47 bmse000720 5 8 1 1.321 1 1 1 H48 bmse000720 5 8 1 1.321 1 1 1 H49 bmse000720 5 8 1 1.321 1 1 1 H50 bmse000720 5 8 1 1.321 1 1 1 H58 bmse000720 5 8 1 1.321 1 1 1 H59 bmse000720 5 8 2 29.5981 1 1 1 C11 bmse000720 5 8 2 29.5981 1 1 1 C12 bmse000720 5 8 2 29.5981 1 1 1 C13 bmse000720 5 8 2 29.5981 1 1 1 C14 bmse000720 5 8 2 29.5981 1 1 1 C16 bmse000720 5 8 2 29.5981 1 1 1 C17 bmse000720 5 8 2 29.5981 1 1 1 C19 bmse000720 5 8 2 29.5981 1 1 1 C20 bmse000720 5 8 2 29.5981 1 1 1 C24 bmse000720 5 9 1 1.392 1 1 1 H31 bmse000720 5 9 1 1.392 1 1 1 H32 bmse000720 5 9 1 1.392 1 1 1 H33 bmse000720 5 9 1 1.392 1 1 1 H34 bmse000720 5 9 1 1.392 1 1 1 H35 bmse000720 5 9 1 1.392 1 1 1 H36 bmse000720 5 9 1 1.392 1 1 1 H37 bmse000720 5 9 1 1.392 1 1 1 H38 bmse000720 5 9 1 1.392 1 1 1 H41 bmse000720 5 9 1 1.392 1 1 1 H42 bmse000720 5 9 1 1.392 1 1 1 H43 bmse000720 5 9 1 1.392 1 1 1 H44 bmse000720 5 9 1 1.392 1 1 1 H47 bmse000720 5 9 1 1.392 1 1 1 H48 bmse000720 5 9 1 1.392 1 1 1 H49 bmse000720 5 9 1 1.392 1 1 1 H50 bmse000720 5 9 1 1.392 1 1 1 H58 bmse000720 5 9 1 1.392 1 1 1 H59 bmse000720 5 9 2 24.1244 1 1 1 C11 bmse000720 5 9 2 24.1244 1 1 1 C12 bmse000720 5 9 2 24.1244 1 1 1 C13 bmse000720 5 9 2 24.1244 1 1 1 C14 bmse000720 5 9 2 24.1244 1 1 1 C16 bmse000720 5 9 2 24.1244 1 1 1 C17 bmse000720 5 9 2 24.1244 1 1 1 C19 bmse000720 5 9 2 24.1244 1 1 1 C20 bmse000720 5 9 2 24.1244 1 1 1 C24 bmse000720 5 10 1 1.326 1 1 1 H31 bmse000720 5 10 1 1.326 1 1 1 H32 bmse000720 5 10 1 1.326 1 1 1 H33 bmse000720 5 10 1 1.326 1 1 1 H34 bmse000720 5 10 1 1.326 1 1 1 H35 bmse000720 5 10 1 1.326 1 1 1 H36 bmse000720 5 10 1 1.326 1 1 1 H37 bmse000720 5 10 1 1.326 1 1 1 H38 bmse000720 5 10 1 1.326 1 1 1 H41 bmse000720 5 10 1 1.326 1 1 1 H42 bmse000720 5 10 1 1.326 1 1 1 H43 bmse000720 5 10 1 1.326 1 1 1 H44 bmse000720 5 10 1 1.326 1 1 1 H47 bmse000720 5 10 1 1.326 1 1 1 H48 bmse000720 5 10 1 1.326 1 1 1 H49 bmse000720 5 10 1 1.326 1 1 1 H50 bmse000720 5 10 1 1.326 1 1 1 H58 bmse000720 5 10 1 1.326 1 1 1 H59 bmse000720 5 10 2 23.5974 1 1 1 C11 bmse000720 5 10 2 23.5974 1 1 1 C12 bmse000720 5 10 2 23.5974 1 1 1 C13 bmse000720 5 10 2 23.5974 1 1 1 C14 bmse000720 5 10 2 23.5974 1 1 1 C16 bmse000720 5 10 2 23.5974 1 1 1 C17 bmse000720 5 10 2 23.5974 1 1 1 C19 bmse000720 5 10 2 23.5974 1 1 1 C20 bmse000720 5 10 2 23.5974 1 1 1 C24 bmse000720 5 11 1 0.913 1 1 1 H52 bmse000720 5 11 1 0.913 1 1 1 H53 bmse000720 5 11 1 0.913 1 1 1 H54 bmse000720 5 11 1 0.913 1 1 1 H55 bmse000720 5 11 1 0.913 1 1 1 H56 bmse000720 5 11 1 0.913 1 1 1 H57 bmse000720 5 11 1 0.913 1 1 1 H60 bmse000720 5 11 1 0.913 1 1 1 H61 bmse000720 5 11 1 0.913 1 1 1 H62 bmse000720 5 11 1 0.913 1 1 1 H63 bmse000720 5 11 1 0.913 1 1 1 H64 bmse000720 5 11 1 0.913 1 1 1 H65 bmse000720 5 11 2 14.3278 1 1 1 C22 bmse000720 5 11 2 14.3278 1 1 1 C23 bmse000720 5 11 2 14.3278 1 1 1 C27 bmse000720 5 11 2 14.3278 1 1 1 C28 bmse000720 5 12 1 0.903 1 1 1 H52 bmse000720 5 12 1 0.903 1 1 1 H53 bmse000720 5 12 1 0.903 1 1 1 H54 bmse000720 5 12 1 0.903 1 1 1 H55 bmse000720 5 12 1 0.903 1 1 1 H56 bmse000720 5 12 1 0.903 1 1 1 H57 bmse000720 5 12 1 0.903 1 1 1 H60 bmse000720 5 12 1 0.903 1 1 1 H61 bmse000720 5 12 1 0.903 1 1 1 H62 bmse000720 5 12 1 0.903 1 1 1 H63 bmse000720 5 12 1 0.903 1 1 1 H64 bmse000720 5 12 1 0.903 1 1 1 H65 bmse000720 5 12 2 11.1047 1 1 1 C22 bmse000720 5 12 2 11.1047 1 1 1 C23 bmse000720 5 12 2 11.1047 1 1 1 C27 bmse000720 5 12 2 11.1047 1 1 1 C28 bmse000720 5 stop_ save_