data_bmse000755 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000755 _Entry.Title procyclidine _Entry.Version_type update _Entry.Submission_date 2010-06-22 _Entry.Accession_date 2010-06-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-06-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name procyclidine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? ? bmse000755 2 Mark Anderson ? E. ? bmse000755 3 John Markley ? L. ? bmse000755 4 Ravi Rapolu ? ? ? bmse000755 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 bmse000755 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000755 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 73 bmse000755 "1H chemical shifts" 120 bmse000755 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-06-23 2010-06-23 original BMRB "Original spectra from MMC" bmse000755 2 2010-08-06 2010-08-06 update Author "1H_13C_HSQC data updated" bmse000755 3 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000755 4 2010-10-12 2010-10-12 update BMRB "Corrected C Atom_group in chem shift reference" bmse000755 5 2010-10-26 2010-10-26 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000755 6 2010-11-16 2010-11-16 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000755 7 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C" bmse000755 8 2011-04-01 2011-04-01 update BMRB "Reprocessed assignments for new data" bmse000755 9 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000755 10 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000755 11 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000755 12 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000755 13 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000755 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000755 _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 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000755 1 2 T. Barrett T. ? ? bmse000755 1 3 D. Benson D. A. ? bmse000755 1 4 S. Bryant S. H. ? bmse000755 1 5 K. Canese K. ? ? bmse000755 1 6 V. Chetvenin V. ? ? bmse000755 1 7 D. Church D. M. ? bmse000755 1 8 M. DiCuccio M. ? ? bmse000755 1 9 R. Edgar R. ? ? bmse000755 1 10 S. Federhen S. ? ? bmse000755 1 11 L. Geer L. Y. ? bmse000755 1 12 W. Helmberg W. ? ? bmse000755 1 13 Y. Kapustin Y. ? ? bmse000755 1 14 D. Kenton D. L. ? bmse000755 1 15 O. Khovayko O. ? ? bmse000755 1 16 D. Lipman D. J. ? bmse000755 1 17 T. Madden T. L. ? bmse000755 1 18 D. Maglott D. R. ? bmse000755 1 19 J. Ostell J. ? ? bmse000755 1 20 K. Pruitt K. D. ? bmse000755 1 21 G. Schuler G. D. ? bmse000755 1 22 L. Schriml L. M. ? bmse000755 1 23 E. Sequeira E. ? ? bmse000755 1 24 S. Sherry S. T. ? bmse000755 1 25 K. Sirotkin K. ? ? bmse000755 1 26 A. Souvorov A. ? ? bmse000755 1 27 G. Starchenko G. ? ? bmse000755 1 28 T. Suzek T. O. ? bmse000755 1 29 R. Tatusov R. ? ? bmse000755 1 30 T. Tatusova T. A. ? bmse000755 1 31 L. Bagner L. ? ? bmse000755 1 32 E. Yaschenko E. ? ? bmse000755 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000755 _Assembly.ID 1 _Assembly.Name Procyclidine _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _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.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Procyclidine 1 $Procyclidine yes native no no ? ? ? bmse000755 1 stop_ save_ save_Procyclidine _Entity.Sf_category entity _Entity.Sf_framecode Procyclidine _Entity.Entry_ID bmse000755 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Procyclidine _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 bmse000755 1 stop_ save_ 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 bmse000755 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Procyclidine . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000755 1 stop_ save_ 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 bmse000755 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Procyclidine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000755 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000755 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Procyclidine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000755 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C19 H29 N O' _Chem_comp.Formula_weight 287.43966 _Chem_comp.Formula_mono_iso_wt_nat 287.2249145582 _Chem_comp.Formula_mono_iso_wt_13C 306.2886564764 _Chem_comp.Formula_mono_iso_wt_15N 288.2219494514 _Chem_comp.Formula_mono_iso_wt_13C_15N 307.2856913696 _Chem_comp.Image_file_name standards/procyclidine/lit/4919.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/procyclidine/lit/4919.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Procidlidina synonym bmse000755 1 Tricoloid synonym bmse000755 1 Procyclidinum synonym bmse000755 1 Spamol synonym bmse000755 1 Procyklidin synonym bmse000755 1 Osnervan synonym bmse000755 1 Procyclidine synonym bmse000755 1 Elorine synonym bmse000755 1 Prociclidina synonym bmse000755 1 Vagosin synonym bmse000755 1 Kemadrine synonym bmse000755 1 Arpicolin synonym bmse000755 1 "1-Pyrrolidinepropanol, .alpha.-cyclohexyl-.alpha.-phenyl-" synonym bmse000755 1 Metanin synonym bmse000755 1 Tricyclamol synonym bmse000755 1 1-Cyclohexyl-1-phenyl-3-pyrrolidino-1-propanol synonym bmse000755 1 Triciclidina synonym bmse000755 1 Lergine synonym bmse000755 1 1-Cyclohexyl-1-phenyl-3-(1-pyrrolidinyl)-1-propanol synonym bmse000755 1 "1-Pyrrolidinepropanol, alpha-cyclohexyl-alpha-phenyl-" synonym bmse000755 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-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol PUBCHEM_IUPAC_NAME bmse000755 1 1-cyclohexyl-1-phenyl-3-pyrrolidino-propan-1-ol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000755 1 1-cyclohexyl-1-phenyl-3-pyrrolidin-1-yl-propan-1-ol PUBCHEM_IUPAC_OPENEYE_NAME bmse000755 1 1-cyclohexyl-1-phenyl-3-(1-pyrrolidinyl)-1-propanol PUBCHEM_IUPAC_CAS_NAME bmse000755 1 1-cyclohexyl-1-phenyl-3-pyrrolidin-1-yl-propan-1-ol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000755 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O bmse000755 1 isomeric C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O bmse000755 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 2.3100 0.0000 bmse000755 1 N2 N ? ? ? ? 5.8100 -0.8660 bmse000755 1 C3 C ? ? ? ? 3.3100 -1.0000 bmse000755 1 C4 C ? ? ? ? 3.3100 0.0000 bmse000755 1 C5 C ? ? ? ? 2.4440 -1.5000 bmse000755 1 C6 C ? ? ? ? 4.1760 -1.5000 bmse000755 1 C7 C ? ? ? ? 4.3100 0.0000 bmse000755 1 C8 C ? ? ? ? 2.4440 -2.5000 bmse000755 1 C9 C ? ? ? ? 4.1760 -2.5000 bmse000755 1 C10 C ? ? ? ? 3.3100 -3.0000 bmse000755 1 C11 C ? ? ? ? 4.8100 -0.8660 bmse000755 1 C12 C ? ? ? ? 3.3100 1.0000 bmse000755 1 C13 C ? ? ? ? 6.3978 -1.6750 bmse000755 1 C14 C ? ? ? ? 6.3978 -0.0570 bmse000755 1 C15 C ? ? ? ? 7.3488 -1.3660 bmse000755 1 C16 C ? ? ? ? 7.3488 -0.3660 bmse000755 1 C17 C ? ? ? ? 2.4440 1.5000 bmse000755 1 C18 C ? ? ? ? 4.1760 1.5000 bmse000755 1 C19 C ? ? ? ? 2.4440 2.5000 bmse000755 1 C20 C ? ? ? ? 4.1760 2.5000 bmse000755 1 C21 C ? ? ? ? 3.3100 3.0000 bmse000755 1 H22 H ? ? ? ? 3.8469 -0.6900 bmse000755 1 H23 H ? ? ? ? 2.2319 -0.9174 bmse000755 1 H24 H ? ? ? ? 1.8334 -1.6077 bmse000755 1 H25 H ? ? ? ? 4.7866 -1.6077 bmse000755 1 H26 H ? ? ? ? 4.3881 -0.9174 bmse000755 1 H27 H ? ? ? ? 4.8926 0.2121 bmse000755 1 H28 H ? ? ? ? 4.2023 0.6106 bmse000755 1 H29 H ? ? ? ? 1.8334 -2.3923 bmse000755 1 H30 H ? ? ? ? 2.2319 -3.0826 bmse000755 1 H31 H ? ? ? ? 4.3881 -3.0826 bmse000755 1 H32 H ? ? ? ? 4.7866 -2.3923 bmse000755 1 H33 H ? ? ? ? 2.9115 -3.4750 bmse000755 1 H34 H ? ? ? ? 3.7085 -3.4750 bmse000755 1 H35 H ? ? ? ? 4.2274 -1.0781 bmse000755 1 H36 H ? ? ? ? 4.9177 -1.4766 bmse000755 1 H37 H ? ? ? ? 5.8608 -1.9850 bmse000755 1 H38 H ? ? ? ? 6.6500 -2.2414 bmse000755 1 H39 H ? ? ? ? 6.6500 0.5094 bmse000755 1 H40 H ? ? ? ? 5.8608 0.2530 bmse000755 1 H41 H ? ? ? ? 7.4778 -1.9725 bmse000755 1 H42 H ? ? ? ? 7.9654 -1.3012 bmse000755 1 H43 H ? ? ? ? 7.9654 -0.4308 bmse000755 1 H44 H ? ? ? ? 7.4778 0.2404 bmse000755 1 H45 H ? ? ? ? 2.0000 0.5369 bmse000755 1 H46 H ? ? ? ? 1.9070 1.1900 bmse000755 1 H47 H ? ? ? ? 4.7130 1.1900 bmse000755 1 H48 H ? ? ? ? 1.9070 2.8100 bmse000755 1 H49 H ? ? ? ? 4.7130 2.8100 bmse000755 1 H50 H ? ? ? ? 3.3100 3.6200 bmse000755 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 ? bmse000755 1 N2 N2 ? bmse000755 1 C3 C3 ? bmse000755 1 C4 C4 ? bmse000755 1 C5 C5 ? bmse000755 1 C6 C6 ? bmse000755 1 C7 C7 ? bmse000755 1 C8 C8 ? bmse000755 1 C9 C9 ? bmse000755 1 C10 C10 ? bmse000755 1 C11 C11 ? bmse000755 1 C12 C12 ? bmse000755 1 C13 C13 ? bmse000755 1 C14 C14 ? bmse000755 1 C15 C15 ? bmse000755 1 C16 C16 ? bmse000755 1 C17 C17 ? bmse000755 1 C18 C18 ? bmse000755 1 C19 C19 ? bmse000755 1 C20 C20 ? bmse000755 1 C21 C21 ? bmse000755 1 H22 H22 ? bmse000755 1 H23 H23 ? bmse000755 1 H24 H24 ? bmse000755 1 H25 H25 ? bmse000755 1 H26 H26 ? bmse000755 1 H27 H27 ? bmse000755 1 H28 H28 ? bmse000755 1 H29 H29 ? bmse000755 1 H30 H30 ? bmse000755 1 H31 H31 ? bmse000755 1 H32 H32 ? bmse000755 1 H33 H33 ? bmse000755 1 H34 H34 ? bmse000755 1 H35 H35 ? bmse000755 1 H36 H36 ? bmse000755 1 H37 H37 ? bmse000755 1 H38 H38 ? bmse000755 1 H39 H39 ? bmse000755 1 H40 H40 ? bmse000755 1 H41 H41 ? bmse000755 1 H42 H42 ? bmse000755 1 H43 H43 ? bmse000755 1 H44 H44 ? bmse000755 1 H45 H45 ? bmse000755 1 H46 H46 ? bmse000755 1 H47 H47 ? bmse000755 1 H48 H48 ? bmse000755 1 H49 H49 ? bmse000755 1 H50 H50 ? bmse000755 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O1 C4 ? bmse000755 1 2 covalent SING O1 H45 ? bmse000755 1 3 covalent SING N2 C11 ? bmse000755 1 4 covalent SING N2 C13 ? bmse000755 1 5 covalent SING N2 C14 ? bmse000755 1 6 covalent SING C3 C4 ? bmse000755 1 7 covalent SING C3 C5 ? bmse000755 1 8 covalent SING C3 C6 ? bmse000755 1 9 covalent SING C3 H22 ? bmse000755 1 10 covalent SING C4 C7 ? bmse000755 1 11 covalent SING C4 C12 ? bmse000755 1 12 covalent SING C5 C8 ? bmse000755 1 13 covalent SING C5 H23 ? bmse000755 1 14 covalent SING C5 H24 ? bmse000755 1 15 covalent SING C6 C9 ? bmse000755 1 16 covalent SING C6 H25 ? bmse000755 1 17 covalent SING C6 H26 ? bmse000755 1 18 covalent SING C7 C11 ? bmse000755 1 19 covalent SING C7 H27 ? bmse000755 1 20 covalent SING C7 H28 ? bmse000755 1 21 covalent SING C8 C10 ? bmse000755 1 22 covalent SING C8 H29 ? bmse000755 1 23 covalent SING C8 H30 ? bmse000755 1 24 covalent SING C9 C10 ? bmse000755 1 25 covalent SING C9 H31 ? bmse000755 1 26 covalent SING C9 H32 ? bmse000755 1 27 covalent SING C10 H33 ? bmse000755 1 28 covalent SING C10 H34 ? bmse000755 1 29 covalent SING C11 H35 ? bmse000755 1 30 covalent SING C11 H36 ? bmse000755 1 31 covalent DOUB C12 C17 ? bmse000755 1 32 covalent SING C12 C18 ? bmse000755 1 33 covalent SING C13 C15 ? bmse000755 1 34 covalent SING C13 H37 ? bmse000755 1 35 covalent SING C13 H38 ? bmse000755 1 36 covalent SING C14 C16 ? bmse000755 1 37 covalent SING C14 H39 ? bmse000755 1 38 covalent SING C14 H40 ? bmse000755 1 39 covalent SING C15 C16 ? bmse000755 1 40 covalent SING C15 H41 ? bmse000755 1 41 covalent SING C15 H42 ? bmse000755 1 42 covalent SING C16 H43 ? bmse000755 1 43 covalent SING C16 H44 ? bmse000755 1 44 covalent SING C17 C19 ? bmse000755 1 45 covalent SING C17 H46 ? bmse000755 1 46 covalent DOUB C18 C20 ? bmse000755 1 47 covalent SING C18 H47 ? bmse000755 1 48 covalent DOUB C19 C21 ? bmse000755 1 49 covalent SING C19 H48 ? bmse000755 1 50 covalent SING C20 C21 ? bmse000755 1 51 covalent SING C20 H49 ? bmse000755 1 52 covalent SING C21 H50 ? bmse000755 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID yes PubChem 4919 cid ? Procyclidine ? "matching entry" ? bmse000755 1 yes CAS 77-37-2 ? ? Procyclidine ? "matching entry" ? bmse000755 1 yes PubChem 149436 sid ? Procyclidine ? "matching entry" ? bmse000755 1 yes MMCD cq_04370 ? ? Procyclidine ? "matching entry" ? bmse000755 1 no PubChem 9582 sid ? Procyclidine ? "matching entry" ? bmse000755 1 no PubChem 10365753 sid ? Procyclidine ? "matching entry" ? bmse000755 1 no PubChem 10535550 sid ? Procyclidine ? "matching entry" ? bmse000755 1 no "CAS Registry" 56172-67-9 "registry number" ? Procyclidine ? "matching entry" ? bmse000755 1 no "CAS Registry" 77-37-2 "registry number" ? Procyclidine ? "matching entry" ? bmse000755 1 no "CAS Registry" 107661-03-0 "registry number" ? Procyclidine ? "matching entry" ? bmse000755 1 no EINECS 201-023-0 ? ? Procyclidine ? "matching entry" ? bmse000755 1 no KEGG C07378 "compound ID" ? Procyclidine ? "matching entry" ? bmse000755 1 no "Beilstein Handbook Reference" 5-20-01-00250 ? ? Procyclidine ? "matching entry" ? bmse000755 1 no ChemIDplus 000077372 ? ? Procyclidine ? "matching entry" ? bmse000755 1 no "NIST Chemistry WebBook" 264206997 ? ? Procyclidine ? "matching entry" ? bmse000755 1 no NIST 264206997 ? ? Procyclidine ? "matching entry" ? bmse000755 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 bmse000755 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000755 _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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Procyclidine "natural abundance" 1 $Procyclidine ? Solute 100 ? ? mM ? sigma "Procyclidine hydrochloride" ? bmse000755 1 2 CDCl3 ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000755 1 3 TMS ? ? ? ? Reference 1 ? ? % ? ? ? ? bmse000755 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000755 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a ? pH bmse000755 1 temperature 298 ? K bmse000755 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000755 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000755 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000755 1 Processing bmse000755 1 "Data analysis" bmse000755 1 "Peak picking" bmse000755 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000755 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000755 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000755 2 "Peak picking" bmse000755 2 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000755 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000755 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _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.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000755 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000755 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000755 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000755 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000755 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000755 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000755 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000755 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/procyclidine/nmr/bmse000755/1H/ "Time-domain (raw spectral data)" ? bmse000755 1 1 standards/procyclidine/nmr/bmse000755/spectra_png/1H.png "Spectral image" ? bmse000755 1 2 standards/procyclidine/nmr/bmse000755/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000755 1 2 standards/procyclidine/nmr/bmse000755/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000755 1 3 standards/procyclidine/nmr/bmse000755/13C/ "Time-domain (raw spectral data)" ? bmse000755 1 3 standards/procyclidine/nmr/bmse000755/spectra_png/13C.png "Spectral image" ? bmse000755 1 4 standards/procyclidine/nmr/bmse000755/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000755 1 4 standards/procyclidine/nmr/bmse000755/spectra_png/DEPT_90.png "Spectral image" ? bmse000755 1 5 standards/procyclidine/nmr/bmse000755/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000755 1 5 standards/procyclidine/nmr/bmse000755/spectra_png/DEPT_135.png "Spectral image" ? bmse000755 1 6 standards/procyclidine/nmr/bmse000755/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000755 1 6 standards/procyclidine/nmr/bmse000755/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000755 1 7 standards/procyclidine/nmr/bmse000755/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000755 1 7 standards/procyclidine/nmr/bmse000755/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000755 1 8 standards/procyclidine/nmr/bmse000755/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000755 1 8 standards/procyclidine/nmr/bmse000755/spectra_png/HH_COSY.png "Spectral image" ? bmse000755 1 stop_ save_ 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 bmse000755 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? 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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000755 1 C 13 TMS "methyl carbon" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000755 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 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 bmse000755 _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 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? 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 bmse000755 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000755 1 3 "1D 13C" 1 $sample_1 bmse000755 1 4 "1D DEPT90" 1 $sample_1 bmse000755 1 5 "1D DEPT135" 1 $sample_1 bmse000755 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000755 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000755 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000755 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse000755 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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C3 C 13 49.154 ? ? 1 ? ? ? C3 ? bmse000755 1 2 1 1 1 C4 C 13 77.613 ? ? 1 ? ? ? C4 ? bmse000755 1 3 1 1 1 C5 C 13 27.100 ? ? 4 ? ? ? C5 ? bmse000755 1 4 1 1 1 C5 C 13 26.718 ? ? 4 ? ? ? C5 ? bmse000755 1 5 1 1 1 C5 C 13 26.479 ? ? 4 ? ? ? C5 ? bmse000755 1 6 1 1 1 C5 C 13 26.392 ? ? 4 ? ? ? C5 ? bmse000755 1 7 1 1 1 C5 C 13 26.226 ? ? 4 ? ? ? C5 ? bmse000755 1 8 1 1 1 C5 C 13 23.337 ? ? 4 ? ? ? C5 ? bmse000755 1 9 1 1 1 C5 C 13 23.303 ? ? 4 ? ? ? C5 ? bmse000755 1 10 1 1 1 C6 C 13 27.100 ? ? 4 ? ? ? C6 ? bmse000755 1 11 1 1 1 C6 C 13 26.718 ? ? 4 ? ? ? C6 ? bmse000755 1 12 1 1 1 C6 C 13 26.479 ? ? 4 ? ? ? C6 ? bmse000755 1 13 1 1 1 C6 C 13 26.392 ? ? 4 ? ? ? C6 ? bmse000755 1 14 1 1 1 C6 C 13 26.226 ? ? 4 ? ? ? C6 ? bmse000755 1 15 1 1 1 C6 C 13 23.337 ? ? 4 ? ? ? C6 ? bmse000755 1 16 1 1 1 C6 C 13 23.303 ? ? 4 ? ? ? C6 ? bmse000755 1 17 1 1 1 C7 C 13 34.788 ? ? 1 ? ? ? C7 ? bmse000755 1 18 1 1 1 C8 C 13 27.100 ? ? 4 ? ? ? C8 ? bmse000755 1 19 1 1 1 C8 C 13 26.718 ? ? 4 ? ? ? C8 ? bmse000755 1 20 1 1 1 C8 C 13 26.479 ? ? 4 ? ? ? C8 ? bmse000755 1 21 1 1 1 C8 C 13 26.392 ? ? 4 ? ? ? C8 ? bmse000755 1 22 1 1 1 C8 C 13 26.226 ? ? 4 ? ? ? C8 ? bmse000755 1 23 1 1 1 C8 C 13 23.337 ? ? 4 ? ? ? C8 ? bmse000755 1 24 1 1 1 C8 C 13 23.303 ? ? 4 ? ? ? C8 ? bmse000755 1 25 1 1 1 C9 C 13 27.100 ? ? 4 ? ? ? C9 ? bmse000755 1 26 1 1 1 C9 C 13 26.718 ? ? 4 ? ? ? C9 ? bmse000755 1 27 1 1 1 C9 C 13 26.479 ? ? 4 ? ? ? C9 ? bmse000755 1 28 1 1 1 C9 C 13 26.392 ? ? 4 ? ? ? C9 ? bmse000755 1 29 1 1 1 C9 C 13 26.226 ? ? 4 ? ? ? C9 ? bmse000755 1 30 1 1 1 C9 C 13 23.337 ? ? 4 ? ? ? C9 ? bmse000755 1 31 1 1 1 C9 C 13 23.303 ? ? 4 ? ? ? C9 ? bmse000755 1 32 1 1 1 C10 C 13 27.100 ? ? 4 ? ? ? C10 ? bmse000755 1 33 1 1 1 C10 C 13 26.718 ? ? 4 ? ? ? C10 ? bmse000755 1 34 1 1 1 C10 C 13 26.479 ? ? 4 ? ? ? C10 ? bmse000755 1 35 1 1 1 C10 C 13 26.392 ? ? 4 ? ? ? C10 ? bmse000755 1 36 1 1 1 C10 C 13 26.226 ? ? 4 ? ? ? C10 ? bmse000755 1 37 1 1 1 C10 C 13 23.337 ? ? 4 ? ? ? C10 ? bmse000755 1 38 1 1 1 C10 C 13 23.303 ? ? 4 ? ? ? C10 ? bmse000755 1 39 1 1 1 C11 C 13 52.141 ? ? 1 ? ? ? C11 ? bmse000755 1 40 1 1 1 C12 C 13 143.28 ? ? 1 ? ? ? C12 ? bmse000755 1 41 1 1 1 C13 C 13 53.841 ? ? 4 ? ? ? C13 ? bmse000755 1 42 1 1 1 C13 C 13 53.736 ? ? 4 ? ? ? C13 ? bmse000755 1 43 1 1 1 C14 C 13 53.841 ? ? 4 ? ? ? C14 ? bmse000755 1 44 1 1 1 C14 C 13 53.737 ? ? 4 ? ? ? C14 ? bmse000755 1 45 1 1 1 C15 C 13 27.100 ? ? 4 ? ? ? C15 ? bmse000755 1 46 1 1 1 C15 C 13 26.718 ? ? 4 ? ? ? C15 ? bmse000755 1 47 1 1 1 C15 C 13 26.479 ? ? 4 ? ? ? C15 ? bmse000755 1 48 1 1 1 C15 C 13 26.392 ? ? 4 ? ? ? C15 ? bmse000755 1 49 1 1 1 C15 C 13 26.226 ? ? 4 ? ? ? C15 ? bmse000755 1 50 1 1 1 C15 C 13 23.337 ? ? 4 ? ? ? C15 ? bmse000755 1 51 1 1 1 C15 C 13 23.303 ? ? 4 ? ? ? C15 ? bmse000755 1 52 1 1 1 C16 C 13 27.100 ? ? 4 ? ? ? C16 ? bmse000755 1 53 1 1 1 C16 C 13 26.718 ? ? 4 ? ? ? C16 ? bmse000755 1 54 1 1 1 C16 C 13 26.479 ? ? 4 ? ? ? C16 ? bmse000755 1 55 1 1 1 C16 C 13 26.392 ? ? 4 ? ? ? C16 ? bmse000755 1 56 1 1 1 C16 C 13 26.226 ? ? 4 ? ? ? C16 ? bmse000755 1 57 1 1 1 C16 C 13 23.337 ? ? 4 ? ? ? C16 ? bmse000755 1 58 1 1 1 C16 C 13 23.303 ? ? 4 ? ? ? C16 ? bmse000755 1 59 1 1 1 C17 C 13 128.159 ? ? 4 ? ? ? C17 ? bmse000755 1 60 1 1 1 C17 C 13 126.673 ? ? 4 ? ? ? C17 ? bmse000755 1 61 1 1 1 C17 C 13 125.743 ? ? 4 ? ? ? C17 ? bmse000755 1 62 1 1 1 C18 C 13 128.159 ? ? 4 ? ? ? C18 ? bmse000755 1 63 1 1 1 C18 C 13 126.673 ? ? 4 ? ? ? C18 ? bmse000755 1 64 1 1 1 C18 C 13 125.743 ? ? 4 ? ? ? C18 ? bmse000755 1 65 1 1 1 C19 C 13 128.159 ? ? 4 ? ? ? C19 ? bmse000755 1 66 1 1 1 C19 C 13 126.673 ? ? 4 ? ? ? C19 ? bmse000755 1 67 1 1 1 C19 C 13 125.743 ? ? 4 ? ? ? C19 ? bmse000755 1 68 1 1 1 C20 C 13 128.159 ? ? 4 ? ? ? C20 ? bmse000755 1 69 1 1 1 C20 C 13 126.673 ? ? 4 ? ? ? C20 ? bmse000755 1 70 1 1 1 C20 C 13 125.743 ? ? 4 ? ? ? C20 ? bmse000755 1 71 1 1 1 C21 C 13 128.159 ? ? 4 ? ? ? C21 ? bmse000755 1 72 1 1 1 C21 C 13 126.673 ? ? 4 ? ? ? C21 ? bmse000755 1 73 1 1 1 C21 C 13 125.743 ? ? 4 ? ? ? C21 ? bmse000755 1 74 1 1 1 H22 H 1 2.163 ? ? 4 ? ? ? H22 ? bmse000755 1 75 1 1 1 H22 H 1 2.003 ? ? 4 ? ? ? H22 ? bmse000755 1 76 1 1 1 H22 H 1 1.777 ? ? 4 ? ? ? H22 ? bmse000755 1 77 1 1 1 H22 H 1 1.620 ? ? 4 ? ? ? H22 ? bmse000755 1 78 1 1 1 H22 H 1 1.344 ? ? 4 ? ? ? H22 ? bmse000755 1 79 1 1 1 H22 H 1 1.092 ? ? 4 ? ? ? H22 ? bmse000755 1 80 1 1 1 H23 H 1 2.163 ? ? 4 ? ? ? H23 ? bmse000755 1 81 1 1 1 H23 H 1 2.003 ? ? 4 ? ? ? H23 ? bmse000755 1 82 1 1 1 H23 H 1 1.777 ? ? 4 ? ? ? H23 ? bmse000755 1 83 1 1 1 H23 H 1 1.620 ? ? 4 ? ? ? H23 ? bmse000755 1 84 1 1 1 H23 H 1 1.344 ? ? 4 ? ? ? H23 ? bmse000755 1 85 1 1 1 H23 H 1 1.092 ? ? 4 ? ? ? H23 ? bmse000755 1 86 1 1 1 H24 H 1 2.163 ? ? 4 ? ? ? H24 ? bmse000755 1 87 1 1 1 H24 H 1 2.003 ? ? 4 ? ? ? H24 ? bmse000755 1 88 1 1 1 H24 H 1 1.777 ? ? 4 ? ? ? H24 ? bmse000755 1 89 1 1 1 H24 H 1 1.620 ? ? 4 ? ? ? H24 ? bmse000755 1 90 1 1 1 H24 H 1 1.344 ? ? 4 ? ? ? H24 ? bmse000755 1 91 1 1 1 H24 H 1 1.092 ? ? 4 ? ? ? H24 ? bmse000755 1 92 1 1 1 H25 H 1 2.163 ? ? 4 ? ? ? H25 ? bmse000755 1 93 1 1 1 H25 H 1 2.003 ? ? 4 ? ? ? H25 ? bmse000755 1 94 1 1 1 H25 H 1 1.777 ? ? 4 ? ? ? H25 ? bmse000755 1 95 1 1 1 H25 H 1 1.620 ? ? 4 ? ? ? H25 ? bmse000755 1 96 1 1 1 H25 H 1 1.344 ? ? 4 ? ? ? H25 ? bmse000755 1 97 1 1 1 H25 H 1 1.092 ? ? 4 ? ? ? H25 ? bmse000755 1 98 1 1 1 H26 H 1 2.163 ? ? 4 ? ? ? H26 ? bmse000755 1 99 1 1 1 H26 H 1 2.003 ? ? 4 ? ? ? H26 ? bmse000755 1 100 1 1 1 H26 H 1 1.777 ? ? 4 ? ? ? H26 ? bmse000755 1 101 1 1 1 H26 H 1 1.620 ? ? 4 ? ? ? H26 ? bmse000755 1 102 1 1 1 H26 H 1 1.344 ? ? 4 ? ? ? H26 ? bmse000755 1 103 1 1 1 H26 H 1 1.092 ? ? 4 ? ? ? H26 ? bmse000755 1 104 1 1 1 H27 H 1 2.611 ? ? 4 ? ? ? H27 ? bmse000755 1 105 1 1 1 H27 H 1 2.481 ? ? 4 ? ? ? H27 ? bmse000755 1 106 1 1 1 H28 H 1 2.611 ? ? 4 ? ? ? H28 ? bmse000755 1 107 1 1 1 H28 H 1 2.481 ? ? 4 ? ? ? H28 ? bmse000755 1 108 1 1 1 H29 H 1 2.163 ? ? 4 ? ? ? H29 ? bmse000755 1 109 1 1 1 H29 H 1 2.003 ? ? 4 ? ? ? H29 ? bmse000755 1 110 1 1 1 H29 H 1 1.777 ? ? 4 ? ? ? H29 ? bmse000755 1 111 1 1 1 H29 H 1 1.620 ? ? 4 ? ? ? H29 ? bmse000755 1 112 1 1 1 H29 H 1 1.344 ? ? 4 ? ? ? H29 ? bmse000755 1 113 1 1 1 H29 H 1 1.092 ? ? 4 ? ? ? H29 ? bmse000755 1 114 1 1 1 H30 H 1 2.163 ? ? 4 ? ? ? H30 ? bmse000755 1 115 1 1 1 H30 H 1 2.003 ? ? 4 ? ? ? H30 ? bmse000755 1 116 1 1 1 H30 H 1 1.777 ? ? 4 ? ? ? H30 ? bmse000755 1 117 1 1 1 H30 H 1 1.620 ? ? 4 ? ? ? H30 ? bmse000755 1 118 1 1 1 H30 H 1 1.344 ? ? 4 ? ? ? H30 ? bmse000755 1 119 1 1 1 H30 H 1 1.092 ? ? 4 ? ? ? H30 ? bmse000755 1 120 1 1 1 H31 H 1 2.163 ? ? 4 ? ? ? H31 ? bmse000755 1 121 1 1 1 H31 H 1 2.003 ? ? 4 ? ? ? H31 ? bmse000755 1 122 1 1 1 H31 H 1 1.777 ? ? 4 ? ? ? H31 ? bmse000755 1 123 1 1 1 H31 H 1 1.620 ? ? 4 ? ? ? H31 ? bmse000755 1 124 1 1 1 H31 H 1 1.344 ? ? 4 ? ? ? H31 ? bmse000755 1 125 1 1 1 H31 H 1 1.092 ? ? 4 ? ? ? H31 ? bmse000755 1 126 1 1 1 H32 H 1 2.163 ? ? 4 ? ? ? H32 ? bmse000755 1 127 1 1 1 H32 H 1 2.003 ? ? 4 ? ? ? H32 ? bmse000755 1 128 1 1 1 H32 H 1 1.777 ? ? 4 ? ? ? H32 ? bmse000755 1 129 1 1 1 H32 H 1 1.620 ? ? 4 ? ? ? H32 ? bmse000755 1 130 1 1 1 H32 H 1 1.344 ? ? 4 ? ? ? H32 ? bmse000755 1 131 1 1 1 H32 H 1 1.092 ? ? 4 ? ? ? H32 ? bmse000755 1 132 1 1 1 H33 H 1 2.163 ? ? 4 ? ? ? H33 ? bmse000755 1 133 1 1 1 H33 H 1 2.003 ? ? 4 ? ? ? H33 ? bmse000755 1 134 1 1 1 H33 H 1 1.777 ? ? 4 ? ? ? H33 ? bmse000755 1 135 1 1 1 H33 H 1 1.620 ? ? 4 ? ? ? H33 ? bmse000755 1 136 1 1 1 H33 H 1 1.344 ? ? 4 ? ? ? H33 ? bmse000755 1 137 1 1 1 H33 H 1 1.092 ? ? 4 ? ? ? H33 ? bmse000755 1 138 1 1 1 H34 H 1 2.163 ? ? 4 ? ? ? H34 ? bmse000755 1 139 1 1 1 H34 H 1 2.003 ? ? 4 ? ? ? H34 ? bmse000755 1 140 1 1 1 H34 H 1 1.777 ? ? 4 ? ? ? H34 ? bmse000755 1 141 1 1 1 H34 H 1 1.620 ? ? 4 ? ? ? H34 ? bmse000755 1 142 1 1 1 H34 H 1 1.344 ? ? 4 ? ? ? H34 ? bmse000755 1 143 1 1 1 H34 H 1 1.092 ? ? 4 ? ? ? H34 ? bmse000755 1 144 1 1 1 H35 H 1 3.203 ? ? 4 ? ? ? H35 ? bmse000755 1 145 1 1 1 H35 H 1 2.611 ? ? 4 ? ? ? H35 ? bmse000755 1 146 1 1 1 H36 H 1 3.203 ? ? 4 ? ? ? H36 ? bmse000755 1 147 1 1 1 H36 H 1 2.611 ? ? 4 ? ? ? H36 ? bmse000755 1 148 1 1 1 H37 H 1 3.727 ? ? 4 ? ? ? H37 ? bmse000755 1 149 1 1 1 H37 H 1 2.790 ? ? 4 ? ? ? H37 ? bmse000755 1 150 1 1 1 H37 H 1 2.611 ? ? 4 ? ? ? H37 ? bmse000755 1 151 1 1 1 H38 H 1 3.727 ? ? 4 ? ? ? H38 ? bmse000755 1 152 1 1 1 H38 H 1 2.790 ? ? 4 ? ? ? H38 ? bmse000755 1 153 1 1 1 H38 H 1 2.611 ? ? 4 ? ? ? H38 ? bmse000755 1 154 1 1 1 H39 H 1 3.727 ? ? 4 ? ? ? H39 ? bmse000755 1 155 1 1 1 H39 H 1 2.790 ? ? 4 ? ? ? H39 ? bmse000755 1 156 1 1 1 H39 H 1 2.611 ? ? 4 ? ? ? H39 ? bmse000755 1 157 1 1 1 H40 H 1 3.727 ? ? 4 ? ? ? H40 ? bmse000755 1 158 1 1 1 H40 H 1 2.790 ? ? 4 ? ? ? H40 ? bmse000755 1 159 1 1 1 H40 H 1 2.611 ? ? 4 ? ? ? H40 ? bmse000755 1 160 1 1 1 H41 H 1 2.163 ? ? 4 ? ? ? H41 ? bmse000755 1 161 1 1 1 H41 H 1 2.003 ? ? 4 ? ? ? H41 ? bmse000755 1 162 1 1 1 H41 H 1 1.777 ? ? 4 ? ? ? H41 ? bmse000755 1 163 1 1 1 H41 H 1 1.620 ? ? 4 ? ? ? H41 ? bmse000755 1 164 1 1 1 H41 H 1 1.344 ? ? 4 ? ? ? H41 ? bmse000755 1 165 1 1 1 H41 H 1 1.092 ? ? 4 ? ? ? H41 ? bmse000755 1 166 1 1 1 H42 H 1 2.163 ? ? 4 ? ? ? H42 ? bmse000755 1 167 1 1 1 H42 H 1 2.003 ? ? 4 ? ? ? H42 ? bmse000755 1 168 1 1 1 H42 H 1 1.777 ? ? 4 ? ? ? H42 ? bmse000755 1 169 1 1 1 H42 H 1 1.620 ? ? 4 ? ? ? H42 ? bmse000755 1 170 1 1 1 H42 H 1 1.344 ? ? 4 ? ? ? H42 ? bmse000755 1 171 1 1 1 H42 H 1 1.092 ? ? 4 ? ? ? H42 ? bmse000755 1 172 1 1 1 H43 H 1 2.163 ? ? 4 ? ? ? H43 ? bmse000755 1 173 1 1 1 H43 H 1 2.003 ? ? 4 ? ? ? H43 ? bmse000755 1 174 1 1 1 H43 H 1 1.777 ? ? 4 ? ? ? H43 ? bmse000755 1 175 1 1 1 H43 H 1 1.620 ? ? 4 ? ? ? H43 ? bmse000755 1 176 1 1 1 H43 H 1 1.344 ? ? 4 ? ? ? H43 ? bmse000755 1 177 1 1 1 H43 H 1 1.092 ? ? 4 ? ? ? H43 ? bmse000755 1 178 1 1 1 H44 H 1 2.163 ? ? 4 ? ? ? H44 ? bmse000755 1 179 1 1 1 H44 H 1 2.003 ? ? 4 ? ? ? H44 ? bmse000755 1 180 1 1 1 H44 H 1 1.777 ? ? 4 ? ? ? H44 ? bmse000755 1 181 1 1 1 H44 H 1 1.620 ? ? 4 ? ? ? H44 ? bmse000755 1 182 1 1 1 H44 H 1 1.344 ? ? 4 ? ? ? H44 ? bmse000755 1 183 1 1 1 H44 H 1 1.092 ? ? 4 ? ? ? H44 ? bmse000755 1 184 1 1 1 H46 H 1 7.353 ? ? 4 ? ? ? H46 ? bmse000755 1 185 1 1 1 H46 H 1 7.241 ? ? 4 ? ? ? H46 ? bmse000755 1 186 1 1 1 H47 H 1 7.353 ? ? 4 ? ? ? H47 ? bmse000755 1 187 1 1 1 H47 H 1 7.241 ? ? 4 ? ? ? H47 ? bmse000755 1 188 1 1 1 H48 H 1 7.353 ? ? 4 ? ? ? H48 ? bmse000755 1 189 1 1 1 H48 H 1 7.241 ? ? 4 ? ? ? H48 ? bmse000755 1 190 1 1 1 H49 H 1 7.353 ? ? 4 ? ? ? H49 ? bmse000755 1 191 1 1 1 H49 H 1 7.241 ? ? 4 ? ? ? H49 ? bmse000755 1 192 1 1 1 H50 H 1 7.353 ? ? 4 ? ? ? H50 ? bmse000755 1 193 1 1 1 H50 H 1 7.241 ? ? 4 ? ? ? H50 ? bmse000755 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 bmse000755 1 1 10 bmse000755 1 1 18 bmse000755 1 1 25 bmse000755 1 1 32 bmse000755 1 1 45 bmse000755 1 1 52 bmse000755 1 2 4 bmse000755 1 2 11 bmse000755 1 2 19 bmse000755 1 2 26 bmse000755 1 2 33 bmse000755 1 2 46 bmse000755 1 2 53 bmse000755 1 3 5 bmse000755 1 3 12 bmse000755 1 3 20 bmse000755 1 3 27 bmse000755 1 3 34 bmse000755 1 3 47 bmse000755 1 3 54 bmse000755 1 4 6 bmse000755 1 4 13 bmse000755 1 4 21 bmse000755 1 4 28 bmse000755 1 4 35 bmse000755 1 4 48 bmse000755 1 4 55 bmse000755 1 5 7 bmse000755 1 5 14 bmse000755 1 5 22 bmse000755 1 5 29 bmse000755 1 5 36 bmse000755 1 5 49 bmse000755 1 5 56 bmse000755 1 6 8 bmse000755 1 6 15 bmse000755 1 6 23 bmse000755 1 6 30 bmse000755 1 6 37 bmse000755 1 6 50 bmse000755 1 6 57 bmse000755 1 7 9 bmse000755 1 7 16 bmse000755 1 7 24 bmse000755 1 7 31 bmse000755 1 7 38 bmse000755 1 7 51 bmse000755 1 7 58 bmse000755 1 8 41 bmse000755 1 8 43 bmse000755 1 9 42 bmse000755 1 10 44 bmse000755 1 11 59 bmse000755 1 11 62 bmse000755 1 11 65 bmse000755 1 11 68 bmse000755 1 11 71 bmse000755 1 12 60 bmse000755 1 12 63 bmse000755 1 12 66 bmse000755 1 12 69 bmse000755 1 12 72 bmse000755 1 13 61 bmse000755 1 13 64 bmse000755 1 13 67 bmse000755 1 13 70 bmse000755 1 13 73 bmse000755 1 14 74 bmse000755 1 14 80 bmse000755 1 14 86 bmse000755 1 14 92 bmse000755 1 14 98 bmse000755 1 14 108 bmse000755 1 14 114 bmse000755 1 14 120 bmse000755 1 14 126 bmse000755 1 14 132 bmse000755 1 14 138 bmse000755 1 14 160 bmse000755 1 14 166 bmse000755 1 14 172 bmse000755 1 14 178 bmse000755 1 15 75 bmse000755 1 15 81 bmse000755 1 15 87 bmse000755 1 15 93 bmse000755 1 15 99 bmse000755 1 15 109 bmse000755 1 15 115 bmse000755 1 15 121 bmse000755 1 15 127 bmse000755 1 15 133 bmse000755 1 15 139 bmse000755 1 15 161 bmse000755 1 15 167 bmse000755 1 15 173 bmse000755 1 15 179 bmse000755 1 16 76 bmse000755 1 16 82 bmse000755 1 16 88 bmse000755 1 16 94 bmse000755 1 16 100 bmse000755 1 16 110 bmse000755 1 16 116 bmse000755 1 16 122 bmse000755 1 16 128 bmse000755 1 16 134 bmse000755 1 16 140 bmse000755 1 16 162 bmse000755 1 16 168 bmse000755 1 16 174 bmse000755 1 16 180 bmse000755 1 17 77 bmse000755 1 17 83 bmse000755 1 17 89 bmse000755 1 17 95 bmse000755 1 17 101 bmse000755 1 17 111 bmse000755 1 17 117 bmse000755 1 17 123 bmse000755 1 17 129 bmse000755 1 17 135 bmse000755 1 17 141 bmse000755 1 17 163 bmse000755 1 17 169 bmse000755 1 17 175 bmse000755 1 17 181 bmse000755 1 18 78 bmse000755 1 18 84 bmse000755 1 18 90 bmse000755 1 18 96 bmse000755 1 18 102 bmse000755 1 18 112 bmse000755 1 18 118 bmse000755 1 18 124 bmse000755 1 18 130 bmse000755 1 18 136 bmse000755 1 18 142 bmse000755 1 18 164 bmse000755 1 18 170 bmse000755 1 18 176 bmse000755 1 18 182 bmse000755 1 19 79 bmse000755 1 19 85 bmse000755 1 19 91 bmse000755 1 19 97 bmse000755 1 19 103 bmse000755 1 19 113 bmse000755 1 19 119 bmse000755 1 19 125 bmse000755 1 19 131 bmse000755 1 19 137 bmse000755 1 19 143 bmse000755 1 19 165 bmse000755 1 19 171 bmse000755 1 19 177 bmse000755 1 19 183 bmse000755 1 20 104 bmse000755 1 20 106 bmse000755 1 20 145 bmse000755 1 20 147 bmse000755 1 20 150 bmse000755 1 20 153 bmse000755 1 20 156 bmse000755 1 20 159 bmse000755 1 21 105 bmse000755 1 21 107 bmse000755 1 22 144 bmse000755 1 22 146 bmse000755 1 23 148 bmse000755 1 23 151 bmse000755 1 23 154 bmse000755 1 23 157 bmse000755 1 24 149 bmse000755 1 24 152 bmse000755 1 24 155 bmse000755 1 24 158 bmse000755 1 25 184 bmse000755 1 25 186 bmse000755 1 25 188 bmse000755 1 25 190 bmse000755 1 25 192 bmse000755 1 26 185 bmse000755 1 26 187 bmse000755 1 26 189 bmse000755 1 26 191 bmse000755 1 26 193 bmse000755 1 stop_ save_ 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 bmse000755 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000755 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000755 1 2 $software_2 ? ? bmse000755 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000755 1 2 ? ? bmse000755 1 3 ? ? bmse000755 1 4 ? ? bmse000755 1 5 ? ? bmse000755 1 6 ? ? bmse000755 1 7 ? ? bmse000755 1 8 ? ? bmse000755 1 9 ? ? bmse000755 1 10 ? ? bmse000755 1 11 ? ? bmse000755 1 12 ? ? bmse000755 1 13 ? ? bmse000755 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 4 0.5 integration bmse000755 1 2 1 0.5 integration bmse000755 1 3 2 0.5 integration bmse000755 1 4 1 0.5 integration bmse000755 1 5 1 0.5 integration bmse000755 1 6 3 0.5 integration bmse000755 1 7 1 0.5 integration bmse000755 1 8 2 0.5 integration bmse000755 1 9 3 0.5 integration bmse000755 1 10 1 0.5 integration bmse000755 1 11 3 0.5 integration bmse000755 1 12 1 0.5 integration bmse000755 1 13 5 0.5 integration bmse000755 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.353 ? ? ? ? bmse000755 1 2 1 7.241 ? ? ? ? bmse000755 1 3 1 3.727 ? ? ? ? bmse000755 1 4 1 3.203 ? ? ? ? bmse000755 1 5 1 2.79 ? ? ? ? bmse000755 1 6 1 2.611 ? ? ? ? bmse000755 1 7 1 2.481 ? ? ? ? bmse000755 1 8 1 2.163 ? ? ? ? bmse000755 1 9 1 2.003 ? ? ? ? bmse000755 1 10 1 1.777 ? ? ? ? bmse000755 1 11 1 1.62 ? ? ? ? bmse000755 1 12 1 1.344 ? ? ? ? bmse000755 1 13 1 1.092 ? ? ? ? bmse000755 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 7.353 ? ? ? 1 1 1 1 H46 ? bmse000755 1 1 1 ? ? 7.353 ? ? ? 1 1 1 1 H47 ? bmse000755 1 1 1 ? ? 7.353 ? ? ? 1 1 1 1 H48 ? bmse000755 1 1 1 ? ? 7.353 ? ? ? 1 1 1 1 H49 ? bmse000755 1 1 1 ? ? 7.353 ? ? ? 1 1 1 1 H50 ? bmse000755 1 2 1 ? ? 7.241 ? ? ? 1 1 1 1 H46 ? bmse000755 1 2 1 ? ? 7.241 ? ? ? 1 1 1 1 H47 ? bmse000755 1 2 1 ? ? 7.241 ? ? ? 1 1 1 1 H48 ? bmse000755 1 2 1 ? ? 7.241 ? ? ? 1 1 1 1 H49 ? bmse000755 1 2 1 ? ? 7.241 ? ? ? 1 1 1 1 H50 ? bmse000755 1 3 1 ? ? 3.727 ? ? ? 1 1 1 1 H37 ? bmse000755 1 3 1 ? ? 3.727 ? ? ? 1 1 1 1 H38 ? bmse000755 1 3 1 ? ? 3.727 ? ? ? 1 1 1 1 H39 ? bmse000755 1 3 1 ? ? 3.727 ? ? ? 1 1 1 1 H40 ? bmse000755 1 4 1 ? ? 3.203 ? ? ? 1 1 1 1 H35 ? bmse000755 1 4 1 ? ? 3.203 ? ? ? 1 1 1 1 H36 ? bmse000755 1 5 1 ? ? 2.79 ? ? ? 1 1 1 1 H37 ? bmse000755 1 5 1 ? ? 2.79 ? ? ? 1 1 1 1 H38 ? bmse000755 1 5 1 ? ? 2.79 ? ? ? 1 1 1 1 H39 ? bmse000755 1 5 1 ? ? 2.79 ? ? ? 1 1 1 1 H40 ? bmse000755 1 6 1 ? ? 2.611 ? ? ? 1 1 1 1 H27 ? bmse000755 1 6 1 ? ? 2.611 ? ? ? 1 1 1 1 H28 ? bmse000755 1 6 1 ? ? 2.611 ? ? ? 1 1 1 1 H35 ? bmse000755 1 6 1 ? ? 2.611 ? ? ? 1 1 1 1 H36 ? bmse000755 1 6 1 ? ? 2.611 ? ? ? 1 1 1 1 H37 ? bmse000755 1 6 1 ? ? 2.611 ? ? ? 1 1 1 1 H38 ? bmse000755 1 6 1 ? ? 2.611 ? ? ? 1 1 1 1 H39 ? bmse000755 1 6 1 ? ? 2.611 ? ? ? 1 1 1 1 H40 ? bmse000755 1 7 1 ? ? 2.481 ? ? ? 1 1 1 1 H27 ? bmse000755 1 7 1 ? ? 2.481 ? ? ? 1 1 1 1 H28 ? bmse000755 1 8 1 ? ? 2.163 ? ? ? 1 1 1 1 H22 ? bmse000755 1 8 1 ? ? 2.163 ? ? ? 1 1 1 1 H23 ? bmse000755 1 8 1 ? ? 2.163 ? ? ? 1 1 1 1 H24 ? bmse000755 1 8 1 ? ? 2.163 ? ? ? 1 1 1 1 H25 ? bmse000755 1 8 1 ? ? 2.163 ? ? ? 1 1 1 1 H26 ? bmse000755 1 8 1 ? ? 2.163 ? ? ? 1 1 1 1 H29 ? bmse000755 1 8 1 ? ? 2.163 ? ? ? 1 1 1 1 H30 ? bmse000755 1 8 1 ? ? 2.163 ? ? ? 1 1 1 1 H31 ? bmse000755 1 8 1 ? ? 2.163 ? ? ? 1 1 1 1 H32 ? bmse000755 1 8 1 ? ? 2.163 ? ? ? 1 1 1 1 H33 ? bmse000755 1 8 1 ? ? 2.163 ? ? ? 1 1 1 1 H34 ? bmse000755 1 8 1 ? ? 2.163 ? ? ? 1 1 1 1 H41 ? bmse000755 1 8 1 ? ? 2.163 ? ? ? 1 1 1 1 H42 ? bmse000755 1 8 1 ? ? 2.163 ? ? ? 1 1 1 1 H43 ? bmse000755 1 8 1 ? ? 2.163 ? ? ? 1 1 1 1 H44 ? bmse000755 1 9 1 ? ? 2.003 ? ? ? 1 1 1 1 H22 ? bmse000755 1 9 1 ? ? 2.003 ? ? ? 1 1 1 1 H23 ? bmse000755 1 9 1 ? ? 2.003 ? ? ? 1 1 1 1 H24 ? bmse000755 1 9 1 ? ? 2.003 ? ? ? 1 1 1 1 H25 ? bmse000755 1 9 1 ? ? 2.003 ? ? ? 1 1 1 1 H26 ? bmse000755 1 9 1 ? ? 2.003 ? ? ? 1 1 1 1 H29 ? bmse000755 1 9 1 ? ? 2.003 ? ? ? 1 1 1 1 H30 ? bmse000755 1 9 1 ? ? 2.003 ? ? ? 1 1 1 1 H31 ? bmse000755 1 9 1 ? ? 2.003 ? ? ? 1 1 1 1 H32 ? bmse000755 1 9 1 ? ? 2.003 ? ? ? 1 1 1 1 H33 ? bmse000755 1 9 1 ? ? 2.003 ? ? ? 1 1 1 1 H34 ? bmse000755 1 9 1 ? ? 2.003 ? ? ? 1 1 1 1 H41 ? bmse000755 1 9 1 ? ? 2.003 ? ? ? 1 1 1 1 H42 ? bmse000755 1 9 1 ? ? 2.003 ? ? ? 1 1 1 1 H43 ? bmse000755 1 9 1 ? ? 2.003 ? ? ? 1 1 1 1 H44 ? bmse000755 1 10 1 ? ? 1.777 ? ? ? 1 1 1 1 H22 ? bmse000755 1 10 1 ? ? 1.777 ? ? ? 1 1 1 1 H23 ? bmse000755 1 10 1 ? ? 1.777 ? ? ? 1 1 1 1 H24 ? bmse000755 1 10 1 ? ? 1.777 ? ? ? 1 1 1 1 H25 ? bmse000755 1 10 1 ? ? 1.777 ? ? ? 1 1 1 1 H26 ? bmse000755 1 10 1 ? ? 1.777 ? ? ? 1 1 1 1 H29 ? bmse000755 1 10 1 ? ? 1.777 ? ? ? 1 1 1 1 H30 ? bmse000755 1 10 1 ? ? 1.777 ? ? ? 1 1 1 1 H31 ? bmse000755 1 10 1 ? ? 1.777 ? ? ? 1 1 1 1 H32 ? bmse000755 1 10 1 ? ? 1.777 ? ? ? 1 1 1 1 H33 ? bmse000755 1 10 1 ? ? 1.777 ? ? ? 1 1 1 1 H34 ? bmse000755 1 10 1 ? ? 1.777 ? ? ? 1 1 1 1 H41 ? bmse000755 1 10 1 ? ? 1.777 ? ? ? 1 1 1 1 H42 ? bmse000755 1 10 1 ? ? 1.777 ? ? ? 1 1 1 1 H43 ? bmse000755 1 10 1 ? ? 1.777 ? ? ? 1 1 1 1 H44 ? bmse000755 1 11 1 ? ? 1.62 ? ? ? 1 1 1 1 H22 ? bmse000755 1 11 1 ? ? 1.62 ? ? ? 1 1 1 1 H23 ? bmse000755 1 11 1 ? ? 1.62 ? ? ? 1 1 1 1 H24 ? bmse000755 1 11 1 ? ? 1.62 ? ? ? 1 1 1 1 H25 ? bmse000755 1 11 1 ? ? 1.62 ? ? ? 1 1 1 1 H26 ? bmse000755 1 11 1 ? ? 1.62 ? ? ? 1 1 1 1 H29 ? bmse000755 1 11 1 ? ? 1.62 ? ? ? 1 1 1 1 H30 ? bmse000755 1 11 1 ? ? 1.62 ? ? ? 1 1 1 1 H31 ? bmse000755 1 11 1 ? ? 1.62 ? ? ? 1 1 1 1 H32 ? bmse000755 1 11 1 ? ? 1.62 ? ? ? 1 1 1 1 H33 ? bmse000755 1 11 1 ? ? 1.62 ? ? ? 1 1 1 1 H34 ? bmse000755 1 11 1 ? ? 1.62 ? ? ? 1 1 1 1 H41 ? bmse000755 1 11 1 ? ? 1.62 ? ? ? 1 1 1 1 H42 ? bmse000755 1 11 1 ? ? 1.62 ? ? ? 1 1 1 1 H43 ? bmse000755 1 11 1 ? ? 1.62 ? ? ? 1 1 1 1 H44 ? bmse000755 1 12 1 ? ? 1.344 ? ? ? 1 1 1 1 H22 ? bmse000755 1 12 1 ? ? 1.344 ? ? ? 1 1 1 1 H23 ? bmse000755 1 12 1 ? ? 1.344 ? ? ? 1 1 1 1 H24 ? bmse000755 1 12 1 ? ? 1.344 ? ? ? 1 1 1 1 H25 ? bmse000755 1 12 1 ? ? 1.344 ? ? ? 1 1 1 1 H26 ? bmse000755 1 12 1 ? ? 1.344 ? ? ? 1 1 1 1 H29 ? bmse000755 1 12 1 ? ? 1.344 ? ? ? 1 1 1 1 H30 ? bmse000755 1 12 1 ? ? 1.344 ? ? ? 1 1 1 1 H31 ? bmse000755 1 12 1 ? ? 1.344 ? ? ? 1 1 1 1 H32 ? bmse000755 1 12 1 ? ? 1.344 ? ? ? 1 1 1 1 H33 ? bmse000755 1 12 1 ? ? 1.344 ? ? ? 1 1 1 1 H34 ? bmse000755 1 12 1 ? ? 1.344 ? ? ? 1 1 1 1 H41 ? bmse000755 1 12 1 ? ? 1.344 ? ? ? 1 1 1 1 H42 ? bmse000755 1 12 1 ? ? 1.344 ? ? ? 1 1 1 1 H43 ? bmse000755 1 12 1 ? ? 1.344 ? ? ? 1 1 1 1 H44 ? bmse000755 1 13 1 ? ? 1.092 ? ? ? 1 1 1 1 H22 ? bmse000755 1 13 1 ? ? 1.092 ? ? ? 1 1 1 1 H23 ? bmse000755 1 13 1 ? ? 1.092 ? ? ? 1 1 1 1 H24 ? bmse000755 1 13 1 ? ? 1.092 ? ? ? 1 1 1 1 H25 ? bmse000755 1 13 1 ? ? 1.092 ? ? ? 1 1 1 1 H26 ? bmse000755 1 13 1 ? ? 1.092 ? ? ? 1 1 1 1 H29 ? bmse000755 1 13 1 ? ? 1.092 ? ? ? 1 1 1 1 H30 ? bmse000755 1 13 1 ? ? 1.092 ? ? ? 1 1 1 1 H31 ? bmse000755 1 13 1 ? ? 1.092 ? ? ? 1 1 1 1 H32 ? bmse000755 1 13 1 ? ? 1.092 ? ? ? 1 1 1 1 H33 ? bmse000755 1 13 1 ? ? 1.092 ? ? ? 1 1 1 1 H34 ? bmse000755 1 13 1 ? ? 1.092 ? ? ? 1 1 1 1 H41 ? bmse000755 1 13 1 ? ? 1.092 ? ? ? 1 1 1 1 H42 ? bmse000755 1 13 1 ? ? 1.092 ? ? ? 1 1 1 1 H43 ? bmse000755 1 13 1 ? ? 1.092 ? ? ? 1 1 1 1 H44 ? bmse000755 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000755 1 2 ? ? bmse000755 1 3 ? ? bmse000755 1 4 ? ? bmse000755 1 5 ? ? bmse000755 1 6 ? ? bmse000755 1 7 ? ? bmse000755 1 8 ? ? bmse000755 1 9 ? ? bmse000755 1 10 ? ? bmse000755 1 11 ? ? bmse000755 1 12 ? ? bmse000755 1 13 ? ? bmse000755 1 14 ? ? bmse000755 1 15 ? ? bmse000755 1 16 ? ? bmse000755 1 17 ? ? bmse000755 1 18 ? ? bmse000755 1 19 ? ? bmse000755 1 20 ? ? bmse000755 1 21 ? ? bmse000755 1 22 ? ? bmse000755 1 23 ? ? bmse000755 1 24 ? ? bmse000755 1 25 ? ? bmse000755 1 26 ? ? bmse000755 1 27 ? ? bmse000755 1 28 ? ? bmse000755 1 29 ? ? bmse000755 1 30 ? ? bmse000755 1 31 ? ? bmse000755 1 32 ? ? bmse000755 1 33 ? ? bmse000755 1 34 ? ? bmse000755 1 35 ? ? bmse000755 1 36 ? ? bmse000755 1 37 ? ? bmse000755 1 38 ? ? bmse000755 1 39 ? ? bmse000755 1 40 ? ? bmse000755 1 41 ? ? bmse000755 1 42 ? ? bmse000755 1 43 ? ? bmse000755 1 44 ? ? bmse000755 1 45 ? ? bmse000755 1 46 ? ? bmse000755 1 47 ? ? bmse000755 1 48 ? ? bmse000755 1 49 ? ? bmse000755 1 50 ? ? bmse000755 1 51 ? ? bmse000755 1 52 ? ? bmse000755 1 53 ? ? bmse000755 1 54 ? ? bmse000755 1 55 ? ? bmse000755 1 56 ? ? bmse000755 1 57 ? ? bmse000755 1 58 ? ? bmse000755 1 59 ? ? bmse000755 1 60 ? ? bmse000755 1 61 ? ? bmse000755 1 62 ? ? bmse000755 1 63 ? ? bmse000755 1 64 ? ? bmse000755 1 65 ? ? bmse000755 1 66 ? ? bmse000755 1 67 ? ? bmse000755 1 68 ? ? bmse000755 1 69 ? ? bmse000755 1 70 ? ? bmse000755 1 71 ? ? bmse000755 1 72 ? ? bmse000755 1 73 ? ? bmse000755 1 74 ? ? bmse000755 1 75 ? ? bmse000755 1 76 ? ? bmse000755 1 77 ? ? bmse000755 1 78 ? ? bmse000755 1 79 ? ? bmse000755 1 80 ? ? bmse000755 1 81 ? ? bmse000755 1 82 ? ? bmse000755 1 83 ? ? bmse000755 1 84 ? ? bmse000755 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 15.221 ? Height bmse000755 1 2 32.658 ? Height bmse000755 1 3 20.350 ? Height bmse000755 1 4 25.555 ? Height bmse000755 1 5 10.620 ? Height bmse000755 1 6 7.656 ? Height bmse000755 1 7 11.259 ? Height bmse000755 1 8 4.302 ? Height bmse000755 1 9 6.589 ? Height bmse000755 1 10 8.605 ? Height bmse000755 1 11 8.590 ? Height bmse000755 1 12 6.731 ? Height bmse000755 1 13 3.107 ? Height bmse000755 1 14 4.240 ? Height bmse000755 1 15 5.873 ? Height bmse000755 1 16 3.455 ? Height bmse000755 1 17 1.291 ? Height bmse000755 1 18 3.987 ? Height bmse000755 1 19 5.082 ? Height bmse000755 1 20 5.019 ? Height bmse000755 1 21 3.456 ? Height bmse000755 1 22 3.835 ? Height bmse000755 1 23 1.193 ? Height bmse000755 1 24 5.356 ? Height bmse000755 1 25 8.032 ? Height bmse000755 1 26 8.846 ? Height bmse000755 1 27 9.178 ? Height bmse000755 1 28 6.816 ? Height bmse000755 1 29 6.158 ? Height bmse000755 1 30 8.905 ? Height bmse000755 1 31 7.445 ? Height bmse000755 1 32 5.745 ? Height bmse000755 1 33 3.672 ? Height bmse000755 1 34 3.176 ? Height bmse000755 1 35 4.267 ? Height bmse000755 1 36 4.923 ? Height bmse000755 1 37 5.355 ? Height bmse000755 1 38 4.948 ? Height bmse000755 1 39 5.381 ? Height bmse000755 1 40 3.096 ? Height bmse000755 1 41 4.479 ? Height bmse000755 1 42 9.422 ? Height bmse000755 1 43 9.990 ? Height bmse000755 1 44 9.270 ? Height bmse000755 1 45 8.471 ? Height bmse000755 1 46 4.981 ? Height bmse000755 1 47 7.831 ? Height bmse000755 1 48 9.729 ? Height bmse000755 1 49 11.805 ? Height bmse000755 1 50 12.369 ? Height bmse000755 1 51 6.714 ? Height bmse000755 1 52 5.135 ? Height bmse000755 1 53 5.704 ? Height bmse000755 1 54 8.830 ? Height bmse000755 1 55 14.257 ? Height bmse000755 1 56 10.209 ? Height bmse000755 1 57 5.653 ? Height bmse000755 1 58 5.499 ? Height bmse000755 1 59 6.074 ? Height bmse000755 1 60 1.525 ? Height bmse000755 1 61 3.121 ? Height bmse000755 1 62 4.964 ? Height bmse000755 1 63 3.066 ? Height bmse000755 1 64 3.862 ? Height bmse000755 1 65 5.784 ? Height bmse000755 1 66 2.225 ? Height bmse000755 1 67 3.030 ? Height bmse000755 1 68 4.529 ? Height bmse000755 1 69 4.224 ? Height bmse000755 1 70 6.184 ? Height bmse000755 1 71 4.324 ? Height bmse000755 1 72 4.189 ? Height bmse000755 1 73 6.528 ? Height bmse000755 1 74 7.350 ? Height bmse000755 1 75 5.331 ? Height bmse000755 1 76 7.694 ? Height bmse000755 1 77 9.297 ? Height bmse000755 1 78 7.777 ? Height bmse000755 1 79 7.921 ? Height bmse000755 1 80 7.016 ? Height bmse000755 1 81 7.601 ? Height bmse000755 1 82 7.604 ? Height bmse000755 1 83 5.154 ? Height bmse000755 1 84 4.857 ? Height bmse000755 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.382 ? bmse000755 1 2 1 7.367 ? bmse000755 1 3 1 7.352 ? bmse000755 1 4 1 7.337 ? bmse000755 1 5 1 7.322 ? bmse000755 1 6 1 7.254 ? bmse000755 1 7 1 7.239 ? bmse000755 1 8 1 7.225 ? bmse000755 1 9 1 3.742 ? bmse000755 1 10 1 3.732 ? bmse000755 1 11 1 3.720 ? bmse000755 1 12 1 3.710 ? bmse000755 1 13 1 3.226 ? bmse000755 1 14 1 3.211 ? bmse000755 1 15 1 3.200 ? bmse000755 1 16 1 3.180 ? bmse000755 1 17 1 2.824 ? bmse000755 1 18 1 2.808 ? bmse000755 1 19 1 2.793 ? bmse000755 1 20 1 2.787 ? bmse000755 1 21 1 2.778 ? bmse000755 1 22 1 2.772 ? bmse000755 1 23 1 2.756 ? bmse000755 1 24 1 2.673 ? bmse000755 1 25 1 2.660 ? bmse000755 1 26 1 2.652 ? bmse000755 1 27 1 2.641 ? bmse000755 1 28 1 2.629 ? bmse000755 1 29 1 2.618 ? bmse000755 1 30 1 2.607 ? bmse000755 1 31 1 2.582 ? bmse000755 1 32 1 2.575 ? bmse000755 1 33 1 2.563 ? bmse000755 1 34 1 2.555 ? bmse000755 1 35 1 2.500 ? bmse000755 1 36 1 2.492 ? bmse000755 1 37 1 2.481 ? bmse000755 1 38 1 2.476 ? bmse000755 1 39 1 2.471 ? bmse000755 1 40 1 2.455 ? bmse000755 1 41 1 2.182 ? bmse000755 1 42 1 2.167 ? bmse000755 1 43 1 2.160 ? bmse000755 1 44 1 2.154 ? bmse000755 1 45 1 2.148 ? bmse000755 1 46 1 2.138 ? bmse000755 1 47 1 2.021 ? bmse000755 1 48 1 2.013 ? bmse000755 1 49 1 2.006 ? bmse000755 1 50 1 2.000 ? bmse000755 1 51 1 1.963 ? bmse000755 1 52 1 1.788 ? bmse000755 1 53 1 1.763 ? bmse000755 1 54 1 1.654 ? bmse000755 1 55 1 1.629 ? bmse000755 1 56 1 1.605 ? bmse000755 1 57 1 1.581 ? bmse000755 1 58 1 1.352 ? bmse000755 1 59 1 1.328 ? bmse000755 1 60 1 1.247 ? bmse000755 1 61 1 1.227 ? bmse000755 1 62 1 1.221 ? bmse000755 1 63 1 1.215 ? bmse000755 1 64 1 1.202 ? bmse000755 1 65 1 1.195 ? bmse000755 1 66 1 1.170 ? bmse000755 1 67 1 1.120 ? bmse000755 1 68 1 1.113 ? bmse000755 1 69 1 1.094 ? bmse000755 1 70 1 1.088 ? bmse000755 1 71 1 1.062 ? bmse000755 1 72 1 1.054 ? bmse000755 1 73 1 1.033 ? bmse000755 1 74 1 1.029 ? bmse000755 1 75 1 1.020 ? bmse000755 1 76 1 1.015 ? bmse000755 1 77 1 1.008 ? bmse000755 1 78 1 1.002 ? bmse000755 1 79 1 0.990 ? bmse000755 1 80 1 0.982 ? bmse000755 1 81 1 0.975 ? bmse000755 1 82 1 0.969 ? bmse000755 1 83 1 0.950 ? bmse000755 1 84 1 0.944 ? bmse000755 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 bmse000755 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000755 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000755 2 2 $software_2 ? ? bmse000755 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000755 2 2 ? ? bmse000755 2 3 ? ? bmse000755 2 4 ? ? bmse000755 2 5 ? ? bmse000755 2 6 ? ? bmse000755 2 7 ? ? bmse000755 2 8 ? ? bmse000755 2 9 ? ? bmse000755 2 10 ? ? bmse000755 2 11 ? ? bmse000755 2 12 ? ? bmse000755 2 13 ? ? bmse000755 2 14 ? ? bmse000755 2 15 ? ? bmse000755 2 16 ? ? bmse000755 2 17 ? ? bmse000755 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 143.28 ? ? ? ? bmse000755 2 2 1 128.159 ? ? ? ? bmse000755 2 3 1 126.673 ? ? ? ? bmse000755 2 4 1 125.743 ? ? ? ? bmse000755 2 5 1 77.613 ? ? ? ? bmse000755 2 6 1 53.841 ? ? ? ? bmse000755 2 7 1 53.736 ? ? ? ? bmse000755 2 8 1 52.141 ? ? ? ? bmse000755 2 9 1 49.154 ? ? ? ? bmse000755 2 10 1 34.788 ? ? ? ? bmse000755 2 11 1 27.1 ? ? ? ? bmse000755 2 12 1 26.718 ? ? ? ? bmse000755 2 13 1 26.479 ? ? ? ? bmse000755 2 14 1 26.392 ? ? ? ? bmse000755 2 15 1 26.226 ? ? ? ? bmse000755 2 16 1 23.337 ? ? ? ? bmse000755 2 17 1 23.303 ? ? ? ? bmse000755 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 143.28 ? ? ? 1 1 1 1 C12 ? bmse000755 2 2 1 ? ? 128.159 ? ? ? 1 1 1 1 C17 ? bmse000755 2 2 1 ? ? 128.159 ? ? ? 1 1 1 1 C18 ? bmse000755 2 2 1 ? ? 128.159 ? ? ? 1 1 1 1 C19 ? bmse000755 2 2 1 ? ? 128.159 ? ? ? 1 1 1 1 C20 ? bmse000755 2 2 1 ? ? 128.159 ? ? ? 1 1 1 1 C21 ? bmse000755 2 3 1 ? ? 126.673 ? ? ? 1 1 1 1 C17 ? bmse000755 2 3 1 ? ? 126.673 ? ? ? 1 1 1 1 C18 ? bmse000755 2 3 1 ? ? 126.673 ? ? ? 1 1 1 1 C19 ? bmse000755 2 3 1 ? ? 126.673 ? ? ? 1 1 1 1 C20 ? bmse000755 2 3 1 ? ? 126.673 ? ? ? 1 1 1 1 C21 ? bmse000755 2 4 1 ? ? 125.743 ? ? ? 1 1 1 1 C17 ? bmse000755 2 4 1 ? ? 125.743 ? ? ? 1 1 1 1 C18 ? bmse000755 2 4 1 ? ? 125.743 ? ? ? 1 1 1 1 C19 ? bmse000755 2 4 1 ? ? 125.743 ? ? ? 1 1 1 1 C20 ? bmse000755 2 4 1 ? ? 125.743 ? ? ? 1 1 1 1 C21 ? bmse000755 2 5 1 ? ? 77.613 ? ? ? 1 1 1 1 C4 ? bmse000755 2 6 1 ? ? 53.841 ? ? ? 1 1 1 1 C13 ? bmse000755 2 6 1 ? ? 53.841 ? ? ? 1 1 1 1 C14 ? bmse000755 2 7 1 ? ? 53.736 ? ? ? 1 1 1 1 C13 ? bmse000755 2 7 1 ? ? 53.736 ? ? ? 1 1 1 1 C14 ? bmse000755 2 8 1 ? ? 52.141 ? ? ? 1 1 1 1 C11 ? bmse000755 2 9 1 ? ? 49.154 ? ? ? 1 1 1 1 C3 ? bmse000755 2 10 1 ? ? 34.788 ? ? ? 1 1 1 1 C7 ? bmse000755 2 11 1 ? ? 27.1 ? ? ? 1 1 1 1 C10 ? bmse000755 2 11 1 ? ? 27.1 ? ? ? 1 1 1 1 C15 ? bmse000755 2 11 1 ? ? 27.1 ? ? ? 1 1 1 1 C16 ? bmse000755 2 11 1 ? ? 27.1 ? ? ? 1 1 1 1 C5 ? bmse000755 2 11 1 ? ? 27.1 ? ? ? 1 1 1 1 C6 ? bmse000755 2 11 1 ? ? 27.1 ? ? ? 1 1 1 1 C8 ? bmse000755 2 11 1 ? ? 27.1 ? ? ? 1 1 1 1 C9 ? bmse000755 2 12 1 ? ? 26.718 ? ? ? 1 1 1 1 C10 ? bmse000755 2 12 1 ? ? 26.718 ? ? ? 1 1 1 1 C15 ? bmse000755 2 12 1 ? ? 26.718 ? ? ? 1 1 1 1 C16 ? bmse000755 2 12 1 ? ? 26.718 ? ? ? 1 1 1 1 C5 ? bmse000755 2 12 1 ? ? 26.718 ? ? ? 1 1 1 1 C6 ? bmse000755 2 12 1 ? ? 26.718 ? ? ? 1 1 1 1 C8 ? bmse000755 2 12 1 ? ? 26.718 ? ? ? 1 1 1 1 C9 ? bmse000755 2 13 1 ? ? 26.479 ? ? ? 1 1 1 1 C10 ? bmse000755 2 13 1 ? ? 26.479 ? ? ? 1 1 1 1 C15 ? bmse000755 2 13 1 ? ? 26.479 ? ? ? 1 1 1 1 C16 ? bmse000755 2 13 1 ? ? 26.479 ? ? ? 1 1 1 1 C5 ? bmse000755 2 13 1 ? ? 26.479 ? ? ? 1 1 1 1 C6 ? bmse000755 2 13 1 ? ? 26.479 ? ? ? 1 1 1 1 C8 ? bmse000755 2 13 1 ? ? 26.479 ? ? ? 1 1 1 1 C9 ? bmse000755 2 14 1 ? ? 26.392 ? ? ? 1 1 1 1 C10 ? bmse000755 2 14 1 ? ? 26.392 ? ? ? 1 1 1 1 C15 ? bmse000755 2 14 1 ? ? 26.392 ? ? ? 1 1 1 1 C16 ? bmse000755 2 14 1 ? ? 26.392 ? ? ? 1 1 1 1 C5 ? bmse000755 2 14 1 ? ? 26.392 ? ? ? 1 1 1 1 C6 ? bmse000755 2 14 1 ? ? 26.392 ? ? ? 1 1 1 1 C8 ? bmse000755 2 14 1 ? ? 26.392 ? ? ? 1 1 1 1 C9 ? bmse000755 2 15 1 ? ? 26.226 ? ? ? 1 1 1 1 C10 ? bmse000755 2 15 1 ? ? 26.226 ? ? ? 1 1 1 1 C15 ? bmse000755 2 15 1 ? ? 26.226 ? ? ? 1 1 1 1 C16 ? bmse000755 2 15 1 ? ? 26.226 ? ? ? 1 1 1 1 C5 ? bmse000755 2 15 1 ? ? 26.226 ? ? ? 1 1 1 1 C6 ? bmse000755 2 15 1 ? ? 26.226 ? ? ? 1 1 1 1 C8 ? bmse000755 2 15 1 ? ? 26.226 ? ? ? 1 1 1 1 C9 ? bmse000755 2 16 1 ? ? 23.337 ? ? ? 1 1 1 1 C10 ? bmse000755 2 16 1 ? ? 23.337 ? ? ? 1 1 1 1 C15 ? bmse000755 2 16 1 ? ? 23.337 ? ? ? 1 1 1 1 C16 ? bmse000755 2 16 1 ? ? 23.337 ? ? ? 1 1 1 1 C5 ? bmse000755 2 16 1 ? ? 23.337 ? ? ? 1 1 1 1 C6 ? bmse000755 2 16 1 ? ? 23.337 ? ? ? 1 1 1 1 C8 ? bmse000755 2 16 1 ? ? 23.337 ? ? ? 1 1 1 1 C9 ? bmse000755 2 17 1 ? ? 23.303 ? ? ? 1 1 1 1 C10 ? bmse000755 2 17 1 ? ? 23.303 ? ? ? 1 1 1 1 C15 ? bmse000755 2 17 1 ? ? 23.303 ? ? ? 1 1 1 1 C16 ? bmse000755 2 17 1 ? ? 23.303 ? ? ? 1 1 1 1 C5 ? bmse000755 2 17 1 ? ? 23.303 ? ? ? 1 1 1 1 C6 ? bmse000755 2 17 1 ? ? 23.303 ? ? ? 1 1 1 1 C8 ? bmse000755 2 17 1 ? ? 23.303 ? ? ? 1 1 1 1 C9 ? bmse000755 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000755 2 2 ? ? bmse000755 2 3 ? ? bmse000755 2 4 ? ? bmse000755 2 5 ? ? bmse000755 2 6 ? ? bmse000755 2 7 ? ? bmse000755 2 8 ? ? bmse000755 2 9 ? ? bmse000755 2 10 ? ? bmse000755 2 11 ? ? bmse000755 2 12 ? ? bmse000755 2 13 ? ? bmse000755 2 14 ? ? bmse000755 2 15 ? ? bmse000755 2 16 ? ? bmse000755 2 17 ? ? bmse000755 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 13.000 ? Height bmse000755 2 2 32.264 ? Height bmse000755 2 3 19.319 ? Height bmse000755 2 4 33.803 ? Height bmse000755 2 5 22.327 ? Height bmse000755 2 6 14.783 ? Height bmse000755 2 7 18.597 ? Height bmse000755 2 8 16.588 ? Height bmse000755 2 9 22.743 ? Height bmse000755 2 10 18.304 ? Height bmse000755 2 11 17.753 ? Height bmse000755 2 12 19.014 ? Height bmse000755 2 13 19.445 ? Height bmse000755 2 14 19.380 ? Height bmse000755 2 15 19.258 ? Height bmse000755 2 16 19.948 ? Height bmse000755 2 17 18.851 ? Height bmse000755 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 143.302 ? bmse000755 2 2 1 128.179 ? bmse000755 2 3 1 126.694 ? bmse000755 2 4 1 125.759 ? bmse000755 2 5 1 77.634 ? bmse000755 2 6 1 53.851 ? bmse000755 2 7 1 53.756 ? bmse000755 2 8 1 52.155 ? bmse000755 2 9 1 49.173 ? bmse000755 2 10 1 34.807 ? bmse000755 2 11 1 27.119 ? bmse000755 2 12 1 26.733 ? bmse000755 2 13 1 26.495 ? bmse000755 2 14 1 26.410 ? bmse000755 2 15 1 26.243 ? bmse000755 2 16 1 23.348 ? bmse000755 2 17 1 23.319 ? bmse000755 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 bmse000755 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000755 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000755 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000755 3 2 ? ? bmse000755 3 3 ? ? bmse000755 3 4 ? ? bmse000755 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 128.158 ? ? ? ? bmse000755 3 2 1 126.671 ? ? ? ? bmse000755 3 3 1 125.743 ? ? ? ? bmse000755 3 4 1 49.154 ? ? ? ? bmse000755 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 128.158 ? ? ? 1 1 1 1 C17 ? bmse000755 3 1 1 ? ? 128.158 ? ? ? 1 1 1 1 C18 ? bmse000755 3 1 1 ? ? 128.158 ? ? ? 1 1 1 1 C19 ? bmse000755 3 1 1 ? ? 128.158 ? ? ? 1 1 1 1 C20 ? bmse000755 3 1 1 ? ? 128.158 ? ? ? 1 1 1 1 C21 ? bmse000755 3 2 1 ? ? 126.671 ? ? ? 1 1 1 1 C17 ? bmse000755 3 2 1 ? ? 126.671 ? ? ? 1 1 1 1 C18 ? bmse000755 3 2 1 ? ? 126.671 ? ? ? 1 1 1 1 C19 ? bmse000755 3 2 1 ? ? 126.671 ? ? ? 1 1 1 1 C20 ? bmse000755 3 2 1 ? ? 126.671 ? ? ? 1 1 1 1 C21 ? bmse000755 3 3 1 ? ? 125.743 ? ? ? 1 1 1 1 C17 ? bmse000755 3 3 1 ? ? 125.743 ? ? ? 1 1 1 1 C18 ? bmse000755 3 3 1 ? ? 125.743 ? ? ? 1 1 1 1 C19 ? bmse000755 3 3 1 ? ? 125.743 ? ? ? 1 1 1 1 C20 ? bmse000755 3 3 1 ? ? 125.743 ? ? ? 1 1 1 1 C21 ? bmse000755 3 4 1 ? ? 49.154 ? ? ? 1 1 1 1 C3 ? bmse000755 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 bmse000755 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000755 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000755 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000755 4 2 ? ? bmse000755 4 3 ? ? bmse000755 4 4 ? ? bmse000755 4 5 ? ? bmse000755 4 6 ? ? bmse000755 4 7 ? ? bmse000755 4 8 ? ? bmse000755 4 9 ? ? bmse000755 4 10 ? ? bmse000755 4 11 ? ? bmse000755 4 12 ? ? bmse000755 4 13 ? ? bmse000755 4 14 ? ? bmse000755 4 15 ? ? bmse000755 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 128.153 ? positive ? ? bmse000755 4 2 1 126.666 ? positive ? ? bmse000755 4 3 1 125.738 ? positive ? ? bmse000755 4 4 1 53.836 ? negative ? ? bmse000755 4 5 1 53.731 ? negative ? ? bmse000755 4 6 1 52.136 ? negative ? ? bmse000755 4 7 1 49.148 ? positive ? ? bmse000755 4 8 1 34.782 ? negative ? ? bmse000755 4 9 1 27.096 ? negative ? ? bmse000755 4 10 1 26.711 ? negative ? ? bmse000755 4 11 1 26.473 ? negative ? ? bmse000755 4 12 1 26.387 ? negative ? ? bmse000755 4 13 1 26.222 ? negative ? ? bmse000755 4 14 1 23.329 ? negative ? ? bmse000755 4 15 1 23.298 ? negative ? ? bmse000755 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 128.153 ? ? ? 1 1 1 1 C17 ? bmse000755 4 1 1 ? ? 128.153 ? ? ? 1 1 1 1 C18 ? bmse000755 4 1 1 ? ? 128.153 ? ? ? 1 1 1 1 C19 ? bmse000755 4 1 1 ? ? 128.153 ? ? ? 1 1 1 1 C20 ? bmse000755 4 1 1 ? ? 128.153 ? ? ? 1 1 1 1 C21 ? bmse000755 4 2 1 ? ? 126.666 ? ? ? 1 1 1 1 C17 ? bmse000755 4 2 1 ? ? 126.666 ? ? ? 1 1 1 1 C18 ? bmse000755 4 2 1 ? ? 126.666 ? ? ? 1 1 1 1 C19 ? bmse000755 4 2 1 ? ? 126.666 ? ? ? 1 1 1 1 C20 ? bmse000755 4 2 1 ? ? 126.666 ? ? ? 1 1 1 1 C21 ? bmse000755 4 3 1 ? ? 125.738 ? ? ? 1 1 1 1 C17 ? bmse000755 4 3 1 ? ? 125.738 ? ? ? 1 1 1 1 C18 ? bmse000755 4 3 1 ? ? 125.738 ? ? ? 1 1 1 1 C19 ? bmse000755 4 3 1 ? ? 125.738 ? ? ? 1 1 1 1 C20 ? bmse000755 4 3 1 ? ? 125.738 ? ? ? 1 1 1 1 C21 ? bmse000755 4 4 1 ? ? 53.836 ? ? ? 1 1 1 1 C13 ? bmse000755 4 4 1 ? ? 53.836 ? ? ? 1 1 1 1 C14 ? bmse000755 4 5 1 ? ? 53.731 ? ? ? 1 1 1 1 C13 ? bmse000755 4 5 1 ? ? 53.731 ? ? ? 1 1 1 1 C14 ? bmse000755 4 6 1 ? ? 52.136 ? ? ? 1 1 1 1 C11 ? bmse000755 4 7 1 ? ? 49.148 ? ? ? 1 1 1 1 C3 ? bmse000755 4 8 1 ? ? 34.782 ? ? ? 1 1 1 1 C7 ? bmse000755 4 9 1 ? ? 27.096 ? ? ? 1 1 1 1 C10 ? bmse000755 4 9 1 ? ? 27.096 ? ? ? 1 1 1 1 C15 ? bmse000755 4 9 1 ? ? 27.096 ? ? ? 1 1 1 1 C16 ? bmse000755 4 9 1 ? ? 27.096 ? ? ? 1 1 1 1 C5 ? bmse000755 4 9 1 ? ? 27.096 ? ? ? 1 1 1 1 C6 ? bmse000755 4 9 1 ? ? 27.096 ? ? ? 1 1 1 1 C8 ? bmse000755 4 9 1 ? ? 27.096 ? ? ? 1 1 1 1 C9 ? bmse000755 4 10 1 ? ? 26.711 ? ? ? 1 1 1 1 C10 ? bmse000755 4 10 1 ? ? 26.711 ? ? ? 1 1 1 1 C15 ? bmse000755 4 10 1 ? ? 26.711 ? ? ? 1 1 1 1 C16 ? bmse000755 4 10 1 ? ? 26.711 ? ? ? 1 1 1 1 C5 ? bmse000755 4 10 1 ? ? 26.711 ? ? ? 1 1 1 1 C6 ? bmse000755 4 10 1 ? ? 26.711 ? ? ? 1 1 1 1 C8 ? bmse000755 4 10 1 ? ? 26.711 ? ? ? 1 1 1 1 C9 ? bmse000755 4 11 1 ? ? 26.473 ? ? ? 1 1 1 1 C10 ? bmse000755 4 11 1 ? ? 26.473 ? ? ? 1 1 1 1 C15 ? bmse000755 4 11 1 ? ? 26.473 ? ? ? 1 1 1 1 C16 ? bmse000755 4 11 1 ? ? 26.473 ? ? ? 1 1 1 1 C5 ? bmse000755 4 11 1 ? ? 26.473 ? ? ? 1 1 1 1 C6 ? bmse000755 4 11 1 ? ? 26.473 ? ? ? 1 1 1 1 C8 ? bmse000755 4 11 1 ? ? 26.473 ? ? ? 1 1 1 1 C9 ? bmse000755 4 12 1 ? ? 26.387 ? ? ? 1 1 1 1 C10 ? bmse000755 4 12 1 ? ? 26.387 ? ? ? 1 1 1 1 C15 ? bmse000755 4 12 1 ? ? 26.387 ? ? ? 1 1 1 1 C16 ? bmse000755 4 12 1 ? ? 26.387 ? ? ? 1 1 1 1 C5 ? bmse000755 4 12 1 ? ? 26.387 ? ? ? 1 1 1 1 C6 ? bmse000755 4 12 1 ? ? 26.387 ? ? ? 1 1 1 1 C8 ? bmse000755 4 12 1 ? ? 26.387 ? ? ? 1 1 1 1 C9 ? bmse000755 4 13 1 ? ? 26.222 ? ? ? 1 1 1 1 C10 ? bmse000755 4 13 1 ? ? 26.222 ? ? ? 1 1 1 1 C15 ? bmse000755 4 13 1 ? ? 26.222 ? ? ? 1 1 1 1 C16 ? bmse000755 4 13 1 ? ? 26.222 ? ? ? 1 1 1 1 C5 ? bmse000755 4 13 1 ? ? 26.222 ? ? ? 1 1 1 1 C6 ? bmse000755 4 13 1 ? ? 26.222 ? ? ? 1 1 1 1 C8 ? bmse000755 4 13 1 ? ? 26.222 ? ? ? 1 1 1 1 C9 ? bmse000755 4 14 1 ? ? 23.329 ? ? ? 1 1 1 1 C10 ? bmse000755 4 14 1 ? ? 23.329 ? ? ? 1 1 1 1 C15 ? bmse000755 4 14 1 ? ? 23.329 ? ? ? 1 1 1 1 C16 ? bmse000755 4 14 1 ? ? 23.329 ? ? ? 1 1 1 1 C5 ? bmse000755 4 14 1 ? ? 23.329 ? ? ? 1 1 1 1 C6 ? bmse000755 4 14 1 ? ? 23.329 ? ? ? 1 1 1 1 C8 ? bmse000755 4 14 1 ? ? 23.329 ? ? ? 1 1 1 1 C9 ? bmse000755 4 15 1 ? ? 23.298 ? ? ? 1 1 1 1 C10 ? bmse000755 4 15 1 ? ? 23.298 ? ? ? 1 1 1 1 C15 ? bmse000755 4 15 1 ? ? 23.298 ? ? ? 1 1 1 1 C16 ? bmse000755 4 15 1 ? ? 23.298 ? ? ? 1 1 1 1 C5 ? bmse000755 4 15 1 ? ? 23.298 ? ? ? 1 1 1 1 C6 ? bmse000755 4 15 1 ? ? 23.298 ? ? ? 1 1 1 1 C8 ? bmse000755 4 15 1 ? ? 23.298 ? ? ? 1 1 1 1 C9 ? bmse000755 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 bmse000755 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000755 5 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000755 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000755 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000755 5 2 ? ? bmse000755 5 3 ? ? bmse000755 5 4 ? ? bmse000755 5 5 ? ? bmse000755 5 6 ? ? bmse000755 5 7 ? ? bmse000755 5 8 ? ? bmse000755 5 9 ? ? bmse000755 5 10 ? ? bmse000755 5 11 ? ? bmse000755 5 12 ? ? bmse000755 5 13 ? ? bmse000755 5 14 ? ? bmse000755 5 15 ? ? bmse000755 5 16 ? ? bmse000755 5 17 ? ? bmse000755 5 18 ? ? bmse000755 5 19 ? ? bmse000755 5 20 ? ? bmse000755 5 21 ? ? bmse000755 5 22 ? ? bmse000755 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.338 ? ? ? 1JCH bmse000755 5 1 2 128.043 ? ? ? 1JCH bmse000755 5 2 1 7.238 ? ? ? 1JCH bmse000755 5 2 2 126.579 ? ? ? 1JCH bmse000755 5 3 1 7.361 ? ? ? 1JCH bmse000755 5 3 2 125.624 ? ? ? 1JCH bmse000755 5 4 1 2.767 ? ? ? 1JCH bmse000755 5 4 2 53.868 ? ? ? 1JCH bmse000755 5 5 1 3.729 ? ? ? 1JCH bmse000755 5 5 2 53.737 ? ? ? 1JCH bmse000755 5 6 1 2.646 ? ? ? 1JCH bmse000755 5 6 2 53.657 ? ? ? 1JCH bmse000755 5 7 1 2.616 ? ? ? 1JCH bmse000755 5 7 2 52.185 ? ? ? 1JCH bmse000755 5 8 1 3.194 ? ? ? 1JCH bmse000755 5 8 2 52.14 ? ? ? 1JCH bmse000755 5 9 1 1.624 ? ? ? 1JCH bmse000755 5 9 2 49.072 ? ? ? 1JCH bmse000755 5 10 1 2.581 ? ? ? 1JCH bmse000755 5 10 2 34.783 ? ? ? 1JCH bmse000755 5 11 1 2.461 ? ? ? 1JCH bmse000755 5 11 2 34.832 ? ? ? 1JCH bmse000755 5 12 1 1.338 ? ? ? 1JCH bmse000755 5 12 2 27.107 ? ? ? 1JCH bmse000755 5 13 1 1.977 ? ? ? 1JCH bmse000755 5 13 2 26.655 ? ? ? 1JCH bmse000755 5 14 1 1.028 ? ? ? 1JCH bmse000755 5 14 2 26.487 ? ? ? 1JCH bmse000755 5 15 1 1.779 ? ? ? 1JCH bmse000755 5 15 2 26.378 ? ? ? 1JCH bmse000755 5 16 1 1.641 ? ? ? 1JCH bmse000755 5 16 2 26.436 ? ? ? 1JCH bmse000755 5 17 1 1.211 ? ? ? 1JCH bmse000755 5 17 2 26.366 ? ? ? 1JCH bmse000755 5 18 1 1.59 ? ? ? 1JCH bmse000755 5 18 2 26.167 ? ? ? 1JCH bmse000755 5 19 1 2.16 ? ? ? 1JCH bmse000755 5 19 2 23.313 ? ? ? 1JCH bmse000755 5 20 1 1.999 ? ? ? 1JCH bmse000755 5 20 2 23.313 ? ? ? 1JCH bmse000755 5 21 1 7.247 ? ? ? 1JCH bmse000755 5 21 2 128.046 ? ? ? 1JCH bmse000755 5 22 1 7.335 ? ? ? 1JCH bmse000755 5 22 2 126.6 ? ? ? 1JCH bmse000755 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 7.338 ? ? ? 1 1 1 1 H46 ? bmse000755 5 1 1 ? ? 7.338 ? ? ? 1 1 1 1 H47 ? bmse000755 5 1 1 ? ? 7.338 ? ? ? 1 1 1 1 H48 ? bmse000755 5 1 1 ? ? 7.338 ? ? ? 1 1 1 1 H49 ? bmse000755 5 1 1 ? ? 7.338 ? ? ? 1 1 1 1 H50 ? bmse000755 5 1 2 ? ? 128.043 ? ? ? 1 1 1 1 C17 ? bmse000755 5 1 2 ? ? 128.043 ? ? ? 1 1 1 1 C18 ? bmse000755 5 1 2 ? ? 128.043 ? ? ? 1 1 1 1 C19 ? bmse000755 5 1 2 ? ? 128.043 ? ? ? 1 1 1 1 C20 ? bmse000755 5 1 2 ? ? 128.043 ? ? ? 1 1 1 1 C21 ? bmse000755 5 2 1 ? ? 7.238 ? ? ? 1 1 1 1 H46 ? bmse000755 5 2 1 ? ? 7.238 ? ? ? 1 1 1 1 H47 ? bmse000755 5 2 1 ? ? 7.238 ? ? ? 1 1 1 1 H48 ? bmse000755 5 2 1 ? ? 7.238 ? ? ? 1 1 1 1 H49 ? bmse000755 5 2 1 ? ? 7.238 ? ? ? 1 1 1 1 H50 ? bmse000755 5 2 2 ? ? 126.579 ? ? ? 1 1 1 1 C17 ? bmse000755 5 2 2 ? ? 126.579 ? ? ? 1 1 1 1 C18 ? bmse000755 5 2 2 ? ? 126.579 ? ? ? 1 1 1 1 C19 ? bmse000755 5 2 2 ? ? 126.579 ? ? ? 1 1 1 1 C20 ? bmse000755 5 2 2 ? ? 126.579 ? ? ? 1 1 1 1 C21 ? bmse000755 5 3 1 ? ? 7.361 ? ? ? 1 1 1 1 H46 ? bmse000755 5 3 1 ? ? 7.361 ? ? ? 1 1 1 1 H47 ? bmse000755 5 3 1 ? ? 7.361 ? ? ? 1 1 1 1 H48 ? bmse000755 5 3 1 ? ? 7.361 ? ? ? 1 1 1 1 H49 ? bmse000755 5 3 1 ? ? 7.361 ? ? ? 1 1 1 1 H50 ? bmse000755 5 3 2 ? ? 125.624 ? ? ? 1 1 1 1 C17 ? bmse000755 5 3 2 ? ? 125.624 ? ? ? 1 1 1 1 C18 ? bmse000755 5 3 2 ? ? 125.624 ? ? ? 1 1 1 1 C19 ? bmse000755 5 3 2 ? ? 125.624 ? ? ? 1 1 1 1 C20 ? bmse000755 5 3 2 ? ? 125.624 ? ? ? 1 1 1 1 C21 ? bmse000755 5 4 1 ? ? 2.767 ? ? ? 1 1 1 1 H37 ? bmse000755 5 4 1 ? ? 2.767 ? ? ? 1 1 1 1 H38 ? bmse000755 5 4 1 ? ? 2.767 ? ? ? 1 1 1 1 H39 ? bmse000755 5 4 1 ? ? 2.767 ? ? ? 1 1 1 1 H40 ? bmse000755 5 4 2 ? ? 53.868 ? ? ? 1 1 1 1 C13 ? bmse000755 5 4 2 ? ? 53.868 ? ? ? 1 1 1 1 C14 ? bmse000755 5 5 1 ? ? 3.729 ? ? ? 1 1 1 1 H37 ? bmse000755 5 5 1 ? ? 3.729 ? ? ? 1 1 1 1 H38 ? bmse000755 5 5 1 ? ? 3.729 ? ? ? 1 1 1 1 H39 ? bmse000755 5 5 1 ? ? 3.729 ? ? ? 1 1 1 1 H40 ? bmse000755 5 5 2 ? ? 53.737 ? ? ? 1 1 1 1 C13 ? bmse000755 5 5 2 ? ? 53.737 ? ? ? 1 1 1 1 C14 ? bmse000755 5 6 1 ? ? 2.646 ? ? ? 1 1 1 1 H37 ? bmse000755 5 6 1 ? ? 2.646 ? ? ? 1 1 1 1 H38 ? bmse000755 5 6 1 ? ? 2.646 ? ? ? 1 1 1 1 H39 ? bmse000755 5 6 1 ? ? 2.646 ? ? ? 1 1 1 1 H40 ? bmse000755 5 6 2 ? ? 53.657 ? ? ? 1 1 1 1 C13 ? bmse000755 5 6 2 ? ? 53.657 ? ? ? 1 1 1 1 C14 ? bmse000755 5 7 1 ? ? 2.616 ? ? ? 1 1 1 1 H35 ? bmse000755 5 7 1 ? ? 2.616 ? ? ? 1 1 1 1 H36 ? bmse000755 5 7 2 ? ? 52.185 ? ? ? 1 1 1 1 C11 ? bmse000755 5 8 1 ? ? 3.194 ? ? ? 1 1 1 1 H35 ? bmse000755 5 8 1 ? ? 3.194 ? ? ? 1 1 1 1 H36 ? bmse000755 5 8 2 ? ? 52.14 ? ? ? 1 1 1 1 C11 ? bmse000755 5 9 1 ? ? 1.624 ? ? ? 1 1 1 1 H22 ? bmse000755 5 9 2 ? ? 49.072 ? ? ? 1 1 1 1 C3 ? bmse000755 5 10 1 ? ? 2.581 ? ? ? 1 1 1 1 H27 ? bmse000755 5 10 1 ? ? 2.581 ? ? ? 1 1 1 1 H28 ? bmse000755 5 10 2 ? ? 34.783 ? ? ? 1 1 1 1 C7 ? bmse000755 5 11 1 ? ? 2.461 ? ? ? 1 1 1 1 H27 ? bmse000755 5 11 1 ? ? 2.461 ? ? ? 1 1 1 1 H28 ? bmse000755 5 11 2 ? ? 34.832 ? ? ? 1 1 1 1 C7 ? bmse000755 5 12 1 ? ? 1.338 ? ? ? 1 1 1 1 H23 ? bmse000755 5 12 1 ? ? 1.338 ? ? ? 1 1 1 1 H24 ? bmse000755 5 12 1 ? ? 1.338 ? ? ? 1 1 1 1 H25 ? bmse000755 5 12 1 ? ? 1.338 ? ? ? 1 1 1 1 H26 ? bmse000755 5 12 1 ? ? 1.338 ? ? ? 1 1 1 1 H29 ? bmse000755 5 12 1 ? ? 1.338 ? ? ? 1 1 1 1 H30 ? bmse000755 5 12 1 ? ? 1.338 ? ? ? 1 1 1 1 H31 ? bmse000755 5 12 1 ? ? 1.338 ? ? ? 1 1 1 1 H32 ? bmse000755 5 12 1 ? ? 1.338 ? ? ? 1 1 1 1 H33 ? bmse000755 5 12 1 ? ? 1.338 ? ? ? 1 1 1 1 H34 ? bmse000755 5 12 1 ? ? 1.338 ? ? ? 1 1 1 1 H41 ? bmse000755 5 12 1 ? ? 1.338 ? ? ? 1 1 1 1 H42 ? bmse000755 5 12 1 ? ? 1.338 ? ? ? 1 1 1 1 H43 ? bmse000755 5 12 1 ? ? 1.338 ? ? ? 1 1 1 1 H44 ? bmse000755 5 12 2 ? ? 27.107 ? ? ? 1 1 1 1 C10 ? bmse000755 5 12 2 ? ? 27.107 ? ? ? 1 1 1 1 C15 ? bmse000755 5 12 2 ? ? 27.107 ? ? ? 1 1 1 1 C16 ? bmse000755 5 12 2 ? ? 27.107 ? ? ? 1 1 1 1 C5 ? bmse000755 5 12 2 ? ? 27.107 ? ? ? 1 1 1 1 C6 ? bmse000755 5 12 2 ? ? 27.107 ? ? ? 1 1 1 1 C8 ? bmse000755 5 12 2 ? ? 27.107 ? ? ? 1 1 1 1 C9 ? bmse000755 5 13 1 ? ? 1.977 ? ? ? 1 1 1 1 H23 ? bmse000755 5 13 1 ? ? 1.977 ? ? ? 1 1 1 1 H24 ? bmse000755 5 13 1 ? ? 1.977 ? ? ? 1 1 1 1 H25 ? bmse000755 5 13 1 ? ? 1.977 ? ? ? 1 1 1 1 H26 ? bmse000755 5 13 1 ? ? 1.977 ? ? ? 1 1 1 1 H29 ? bmse000755 5 13 1 ? ? 1.977 ? ? ? 1 1 1 1 H30 ? bmse000755 5 13 1 ? ? 1.977 ? ? ? 1 1 1 1 H31 ? bmse000755 5 13 1 ? ? 1.977 ? ? ? 1 1 1 1 H32 ? bmse000755 5 13 1 ? ? 1.977 ? ? ? 1 1 1 1 H33 ? bmse000755 5 13 1 ? ? 1.977 ? ? ? 1 1 1 1 H34 ? bmse000755 5 13 1 ? ? 1.977 ? ? ? 1 1 1 1 H41 ? bmse000755 5 13 1 ? ? 1.977 ? ? ? 1 1 1 1 H42 ? bmse000755 5 13 1 ? ? 1.977 ? ? ? 1 1 1 1 H43 ? bmse000755 5 13 1 ? ? 1.977 ? ? ? 1 1 1 1 H44 ? bmse000755 5 13 2 ? ? 26.655 ? ? ? 1 1 1 1 C10 ? bmse000755 5 13 2 ? ? 26.655 ? ? ? 1 1 1 1 C15 ? bmse000755 5 13 2 ? ? 26.655 ? ? ? 1 1 1 1 C16 ? bmse000755 5 13 2 ? ? 26.655 ? ? ? 1 1 1 1 C5 ? bmse000755 5 13 2 ? ? 26.655 ? ? ? 1 1 1 1 C6 ? bmse000755 5 13 2 ? ? 26.655 ? ? ? 1 1 1 1 C8 ? bmse000755 5 13 2 ? ? 26.655 ? ? ? 1 1 1 1 C9 ? bmse000755 5 14 1 ? ? 1.028 ? ? ? 1 1 1 1 H23 ? bmse000755 5 14 1 ? ? 1.028 ? ? ? 1 1 1 1 H24 ? bmse000755 5 14 1 ? ? 1.028 ? ? ? 1 1 1 1 H25 ? bmse000755 5 14 1 ? ? 1.028 ? ? ? 1 1 1 1 H26 ? bmse000755 5 14 1 ? ? 1.028 ? ? ? 1 1 1 1 H29 ? bmse000755 5 14 1 ? ? 1.028 ? ? ? 1 1 1 1 H30 ? bmse000755 5 14 1 ? ? 1.028 ? ? ? 1 1 1 1 H31 ? bmse000755 5 14 1 ? ? 1.028 ? ? ? 1 1 1 1 H32 ? bmse000755 5 14 1 ? ? 1.028 ? ? ? 1 1 1 1 H33 ? bmse000755 5 14 1 ? ? 1.028 ? ? ? 1 1 1 1 H34 ? bmse000755 5 14 1 ? ? 1.028 ? ? ? 1 1 1 1 H41 ? bmse000755 5 14 1 ? ? 1.028 ? ? ? 1 1 1 1 H42 ? bmse000755 5 14 1 ? ? 1.028 ? ? ? 1 1 1 1 H43 ? bmse000755 5 14 1 ? ? 1.028 ? ? ? 1 1 1 1 H44 ? bmse000755 5 14 2 ? ? 26.487 ? ? ? 1 1 1 1 C10 ? bmse000755 5 14 2 ? ? 26.487 ? ? ? 1 1 1 1 C15 ? bmse000755 5 14 2 ? ? 26.487 ? ? ? 1 1 1 1 C16 ? bmse000755 5 14 2 ? ? 26.487 ? ? ? 1 1 1 1 C5 ? bmse000755 5 14 2 ? ? 26.487 ? ? ? 1 1 1 1 C6 ? bmse000755 5 14 2 ? ? 26.487 ? ? ? 1 1 1 1 C8 ? bmse000755 5 14 2 ? ? 26.487 ? ? ? 1 1 1 1 C9 ? bmse000755 5 15 1 ? ? 1.779 ? ? ? 1 1 1 1 H23 ? bmse000755 5 15 1 ? ? 1.779 ? ? ? 1 1 1 1 H24 ? bmse000755 5 15 1 ? ? 1.779 ? ? ? 1 1 1 1 H25 ? bmse000755 5 15 1 ? ? 1.779 ? ? ? 1 1 1 1 H26 ? bmse000755 5 15 1 ? ? 1.779 ? ? ? 1 1 1 1 H29 ? bmse000755 5 15 1 ? ? 1.779 ? ? ? 1 1 1 1 H30 ? bmse000755 5 15 1 ? ? 1.779 ? ? ? 1 1 1 1 H31 ? bmse000755 5 15 1 ? ? 1.779 ? ? ? 1 1 1 1 H32 ? bmse000755 5 15 1 ? ? 1.779 ? ? ? 1 1 1 1 H33 ? bmse000755 5 15 1 ? ? 1.779 ? ? ? 1 1 1 1 H34 ? bmse000755 5 15 1 ? ? 1.779 ? ? ? 1 1 1 1 H41 ? bmse000755 5 15 1 ? ? 1.779 ? ? ? 1 1 1 1 H42 ? bmse000755 5 15 1 ? ? 1.779 ? ? ? 1 1 1 1 H43 ? bmse000755 5 15 1 ? ? 1.779 ? ? ? 1 1 1 1 H44 ? bmse000755 5 15 2 ? ? 26.378 ? ? ? 1 1 1 1 C10 ? bmse000755 5 15 2 ? ? 26.378 ? ? ? 1 1 1 1 C15 ? bmse000755 5 15 2 ? ? 26.378 ? ? ? 1 1 1 1 C16 ? bmse000755 5 15 2 ? ? 26.378 ? ? ? 1 1 1 1 C5 ? bmse000755 5 15 2 ? ? 26.378 ? ? ? 1 1 1 1 C6 ? bmse000755 5 15 2 ? ? 26.378 ? ? ? 1 1 1 1 C8 ? bmse000755 5 15 2 ? ? 26.378 ? ? ? 1 1 1 1 C9 ? bmse000755 5 16 1 ? ? 1.641 ? ? ? 1 1 1 1 H23 ? bmse000755 5 16 1 ? ? 1.641 ? ? ? 1 1 1 1 H24 ? bmse000755 5 16 1 ? ? 1.641 ? ? ? 1 1 1 1 H25 ? bmse000755 5 16 1 ? ? 1.641 ? ? ? 1 1 1 1 H26 ? bmse000755 5 16 1 ? ? 1.641 ? ? ? 1 1 1 1 H29 ? bmse000755 5 16 1 ? ? 1.641 ? ? ? 1 1 1 1 H30 ? bmse000755 5 16 1 ? ? 1.641 ? ? ? 1 1 1 1 H31 ? bmse000755 5 16 1 ? ? 1.641 ? ? ? 1 1 1 1 H32 ? bmse000755 5 16 1 ? ? 1.641 ? ? ? 1 1 1 1 H33 ? bmse000755 5 16 1 ? ? 1.641 ? ? ? 1 1 1 1 H34 ? bmse000755 5 16 1 ? ? 1.641 ? ? ? 1 1 1 1 H41 ? bmse000755 5 16 1 ? ? 1.641 ? ? ? 1 1 1 1 H42 ? bmse000755 5 16 1 ? ? 1.641 ? ? ? 1 1 1 1 H43 ? bmse000755 5 16 1 ? ? 1.641 ? ? ? 1 1 1 1 H44 ? bmse000755 5 16 2 ? ? 26.436 ? ? ? 1 1 1 1 C10 ? bmse000755 5 16 2 ? ? 26.436 ? ? ? 1 1 1 1 C15 ? bmse000755 5 16 2 ? ? 26.436 ? ? ? 1 1 1 1 C16 ? bmse000755 5 16 2 ? ? 26.436 ? ? ? 1 1 1 1 C5 ? bmse000755 5 16 2 ? ? 26.436 ? ? ? 1 1 1 1 C6 ? bmse000755 5 16 2 ? ? 26.436 ? ? ? 1 1 1 1 C8 ? bmse000755 5 16 2 ? ? 26.436 ? ? ? 1 1 1 1 C9 ? bmse000755 5 17 1 ? ? 1.211 ? ? ? 1 1 1 1 H23 ? bmse000755 5 17 1 ? ? 1.211 ? ? ? 1 1 1 1 H24 ? bmse000755 5 17 1 ? ? 1.211 ? ? ? 1 1 1 1 H25 ? bmse000755 5 17 1 ? ? 1.211 ? ? ? 1 1 1 1 H26 ? bmse000755 5 17 1 ? ? 1.211 ? ? ? 1 1 1 1 H29 ? bmse000755 5 17 1 ? ? 1.211 ? ? ? 1 1 1 1 H30 ? bmse000755 5 17 1 ? ? 1.211 ? ? ? 1 1 1 1 H31 ? bmse000755 5 17 1 ? ? 1.211 ? ? ? 1 1 1 1 H32 ? bmse000755 5 17 1 ? ? 1.211 ? ? ? 1 1 1 1 H33 ? bmse000755 5 17 1 ? ? 1.211 ? ? ? 1 1 1 1 H34 ? bmse000755 5 17 1 ? ? 1.211 ? ? ? 1 1 1 1 H41 ? bmse000755 5 17 1 ? ? 1.211 ? ? ? 1 1 1 1 H42 ? bmse000755 5 17 1 ? ? 1.211 ? ? ? 1 1 1 1 H43 ? bmse000755 5 17 1 ? ? 1.211 ? ? ? 1 1 1 1 H44 ? bmse000755 5 17 2 ? ? 26.366 ? ? ? 1 1 1 1 C10 ? bmse000755 5 17 2 ? ? 26.366 ? ? ? 1 1 1 1 C15 ? bmse000755 5 17 2 ? ? 26.366 ? ? ? 1 1 1 1 C16 ? bmse000755 5 17 2 ? ? 26.366 ? ? ? 1 1 1 1 C5 ? bmse000755 5 17 2 ? ? 26.366 ? ? ? 1 1 1 1 C6 ? bmse000755 5 17 2 ? ? 26.366 ? ? ? 1 1 1 1 C8 ? bmse000755 5 17 2 ? ? 26.366 ? ? ? 1 1 1 1 C9 ? bmse000755 5 18 1 ? ? 1.59 ? ? ? 1 1 1 1 H23 ? bmse000755 5 18 1 ? ? 1.59 ? ? ? 1 1 1 1 H24 ? bmse000755 5 18 1 ? ? 1.59 ? ? ? 1 1 1 1 H25 ? bmse000755 5 18 1 ? ? 1.59 ? ? ? 1 1 1 1 H26 ? bmse000755 5 18 1 ? ? 1.59 ? ? ? 1 1 1 1 H29 ? bmse000755 5 18 1 ? ? 1.59 ? ? ? 1 1 1 1 H30 ? bmse000755 5 18 1 ? ? 1.59 ? ? ? 1 1 1 1 H31 ? bmse000755 5 18 1 ? ? 1.59 ? ? ? 1 1 1 1 H32 ? bmse000755 5 18 1 ? ? 1.59 ? ? ? 1 1 1 1 H33 ? bmse000755 5 18 1 ? ? 1.59 ? ? ? 1 1 1 1 H34 ? bmse000755 5 18 1 ? ? 1.59 ? ? ? 1 1 1 1 H41 ? bmse000755 5 18 1 ? ? 1.59 ? ? ? 1 1 1 1 H42 ? bmse000755 5 18 1 ? ? 1.59 ? ? ? 1 1 1 1 H43 ? bmse000755 5 18 1 ? ? 1.59 ? ? ? 1 1 1 1 H44 ? bmse000755 5 18 2 ? ? 26.167 ? ? ? 1 1 1 1 C10 ? bmse000755 5 18 2 ? ? 26.167 ? ? ? 1 1 1 1 C15 ? bmse000755 5 18 2 ? ? 26.167 ? ? ? 1 1 1 1 C16 ? bmse000755 5 18 2 ? ? 26.167 ? ? ? 1 1 1 1 C5 ? bmse000755 5 18 2 ? ? 26.167 ? ? ? 1 1 1 1 C6 ? bmse000755 5 18 2 ? ? 26.167 ? ? ? 1 1 1 1 C8 ? bmse000755 5 18 2 ? ? 26.167 ? ? ? 1 1 1 1 C9 ? bmse000755 5 19 1 ? ? 2.16 ? ? ? 1 1 1 1 H23 ? bmse000755 5 19 1 ? ? 2.16 ? ? ? 1 1 1 1 H24 ? bmse000755 5 19 1 ? ? 2.16 ? ? ? 1 1 1 1 H25 ? bmse000755 5 19 1 ? ? 2.16 ? ? ? 1 1 1 1 H26 ? bmse000755 5 19 1 ? ? 2.16 ? ? ? 1 1 1 1 H29 ? bmse000755 5 19 1 ? ? 2.16 ? ? ? 1 1 1 1 H30 ? bmse000755 5 19 1 ? ? 2.16 ? ? ? 1 1 1 1 H31 ? bmse000755 5 19 1 ? ? 2.16 ? ? ? 1 1 1 1 H32 ? bmse000755 5 19 1 ? ? 2.16 ? ? ? 1 1 1 1 H33 ? bmse000755 5 19 1 ? ? 2.16 ? ? ? 1 1 1 1 H34 ? bmse000755 5 19 1 ? ? 2.16 ? ? ? 1 1 1 1 H41 ? bmse000755 5 19 1 ? ? 2.16 ? ? ? 1 1 1 1 H42 ? bmse000755 5 19 1 ? ? 2.16 ? ? ? 1 1 1 1 H43 ? bmse000755 5 19 1 ? ? 2.16 ? ? ? 1 1 1 1 H44 ? bmse000755 5 19 2 ? ? 23.313 ? ? ? 1 1 1 1 C10 ? bmse000755 5 19 2 ? ? 23.313 ? ? ? 1 1 1 1 C15 ? bmse000755 5 19 2 ? ? 23.313 ? ? ? 1 1 1 1 C16 ? bmse000755 5 19 2 ? ? 23.313 ? ? ? 1 1 1 1 C5 ? bmse000755 5 19 2 ? ? 23.313 ? ? ? 1 1 1 1 C6 ? bmse000755 5 19 2 ? ? 23.313 ? ? ? 1 1 1 1 C8 ? bmse000755 5 19 2 ? ? 23.313 ? ? ? 1 1 1 1 C9 ? bmse000755 5 20 1 ? ? 1.999 ? ? ? 1 1 1 1 H23 ? bmse000755 5 20 1 ? ? 1.999 ? ? ? 1 1 1 1 H24 ? bmse000755 5 20 1 ? ? 1.999 ? ? ? 1 1 1 1 H25 ? bmse000755 5 20 1 ? ? 1.999 ? ? ? 1 1 1 1 H26 ? bmse000755 5 20 1 ? ? 1.999 ? ? ? 1 1 1 1 H29 ? bmse000755 5 20 1 ? ? 1.999 ? ? ? 1 1 1 1 H30 ? bmse000755 5 20 1 ? ? 1.999 ? ? ? 1 1 1 1 H31 ? bmse000755 5 20 1 ? ? 1.999 ? ? ? 1 1 1 1 H32 ? bmse000755 5 20 1 ? ? 1.999 ? ? ? 1 1 1 1 H33 ? bmse000755 5 20 1 ? ? 1.999 ? ? ? 1 1 1 1 H34 ? bmse000755 5 20 1 ? ? 1.999 ? ? ? 1 1 1 1 H41 ? bmse000755 5 20 1 ? ? 1.999 ? ? ? 1 1 1 1 H42 ? bmse000755 5 20 1 ? ? 1.999 ? ? ? 1 1 1 1 H43 ? bmse000755 5 20 1 ? ? 1.999 ? ? ? 1 1 1 1 H44 ? bmse000755 5 20 2 ? ? 23.313 ? ? ? 1 1 1 1 C10 ? bmse000755 5 20 2 ? ? 23.313 ? ? ? 1 1 1 1 C15 ? bmse000755 5 20 2 ? ? 23.313 ? ? ? 1 1 1 1 C16 ? bmse000755 5 20 2 ? ? 23.313 ? ? ? 1 1 1 1 C5 ? bmse000755 5 20 2 ? ? 23.313 ? ? ? 1 1 1 1 C6 ? bmse000755 5 20 2 ? ? 23.313 ? ? ? 1 1 1 1 C8 ? bmse000755 5 20 2 ? ? 23.313 ? ? ? 1 1 1 1 C9 ? bmse000755 5 21 1 ? ? 7.247 ? ? ? 1 1 1 1 H23 ? bmse000755 5 21 1 ? ? 7.247 ? ? ? 1 1 1 1 H24 ? bmse000755 5 21 1 ? ? 7.247 ? ? ? 1 1 1 1 H25 ? bmse000755 5 21 1 ? ? 7.247 ? ? ? 1 1 1 1 H26 ? bmse000755 5 21 1 ? ? 7.247 ? ? ? 1 1 1 1 H29 ? bmse000755 5 21 1 ? ? 7.247 ? ? ? 1 1 1 1 H30 ? bmse000755 5 21 1 ? ? 7.247 ? ? ? 1 1 1 1 H31 ? bmse000755 5 21 1 ? ? 7.247 ? ? ? 1 1 1 1 H32 ? bmse000755 5 21 1 ? ? 7.247 ? ? ? 1 1 1 1 H33 ? bmse000755 5 21 1 ? ? 7.247 ? ? ? 1 1 1 1 H34 ? bmse000755 5 21 1 ? ? 7.247 ? ? ? 1 1 1 1 H41 ? bmse000755 5 21 1 ? ? 7.247 ? ? ? 1 1 1 1 H42 ? bmse000755 5 21 1 ? ? 7.247 ? ? ? 1 1 1 1 H43 ? bmse000755 5 21 1 ? ? 7.247 ? ? ? 1 1 1 1 H44 ? bmse000755 5 21 2 ? ? 128.046 ? ? ? 1 1 1 1 C10 ? bmse000755 5 21 2 ? ? 128.046 ? ? ? 1 1 1 1 C15 ? bmse000755 5 21 2 ? ? 128.046 ? ? ? 1 1 1 1 C16 ? bmse000755 5 21 2 ? ? 128.046 ? ? ? 1 1 1 1 C5 ? bmse000755 5 21 2 ? ? 128.046 ? ? ? 1 1 1 1 C6 ? bmse000755 5 21 2 ? ? 128.046 ? ? ? 1 1 1 1 C8 ? bmse000755 5 21 2 ? ? 128.046 ? ? ? 1 1 1 1 C9 ? bmse000755 5 22 1 ? ? 7.335 ? ? ? 1 1 1 1 H23 ? bmse000755 5 22 1 ? ? 7.335 ? ? ? 1 1 1 1 H24 ? bmse000755 5 22 1 ? ? 7.335 ? ? ? 1 1 1 1 H25 ? bmse000755 5 22 1 ? ? 7.335 ? ? ? 1 1 1 1 H26 ? bmse000755 5 22 1 ? ? 7.335 ? ? ? 1 1 1 1 H29 ? bmse000755 5 22 1 ? ? 7.335 ? ? ? 1 1 1 1 H30 ? bmse000755 5 22 1 ? ? 7.335 ? ? ? 1 1 1 1 H31 ? bmse000755 5 22 1 ? ? 7.335 ? ? ? 1 1 1 1 H32 ? bmse000755 5 22 1 ? ? 7.335 ? ? ? 1 1 1 1 H33 ? bmse000755 5 22 1 ? ? 7.335 ? ? ? 1 1 1 1 H34 ? bmse000755 5 22 1 ? ? 7.335 ? ? ? 1 1 1 1 H41 ? bmse000755 5 22 1 ? ? 7.335 ? ? ? 1 1 1 1 H42 ? bmse000755 5 22 1 ? ? 7.335 ? ? ? 1 1 1 1 H43 ? bmse000755 5 22 1 ? ? 7.335 ? ? ? 1 1 1 1 H44 ? bmse000755 5 22 2 ? ? 126.6 ? ? ? 1 1 1 1 C10 ? bmse000755 5 22 2 ? ? 126.6 ? ? ? 1 1 1 1 C15 ? bmse000755 5 22 2 ? ? 126.6 ? ? ? 1 1 1 1 C16 ? bmse000755 5 22 2 ? ? 126.6 ? ? ? 1 1 1 1 C5 ? bmse000755 5 22 2 ? ? 126.6 ? ? ? 1 1 1 1 C6 ? bmse000755 5 22 2 ? ? 126.6 ? ? ? 1 1 1 1 C8 ? bmse000755 5 22 2 ? ? 126.6 ? ? ? 1 1 1 1 C9 ? bmse000755 5 stop_ save_