data_bmse000226 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000226 _Entry.Title FAD _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-11-02 _Entry.Original_release_date 2006-02-23 _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 FAD loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Qiu Cui ? ? bmse000226 2 Ian Lewis ? ? bmse000226 3 Mark Anderson E. ? bmse000226 4 John Markley L. ? bmse000226 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 bmse000226 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000226 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 123 bmse000226 "1H chemical shifts" 53 bmse000226 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB "Original spectra from MMC" bmse000226 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000226 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000226 4 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000226 5 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000226 6 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000226 7 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000226 8 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000226 9 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000226 10 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000226 11 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000226 12 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000226 13 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000226 14 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000226 15 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000226 16 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000226 17 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000226 18 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165037 to database loop" bmse000226 19 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000226 20 2012-11-02 2012-11-02 update BMRB "removed existing spectral peaks" bmse000226 21 2012-11-02 2012-11-02 update BMRB "Updating assignments with fixed assignment file" bmse000226 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000226 _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. ? bmse000226 1 2 T. Barrett T. ? ? bmse000226 1 3 D. Benson D. A. ? bmse000226 1 4 S. Bryant S. H. ? bmse000226 1 5 K. Canese K. ? ? bmse000226 1 6 V. Chetvenin V. ? ? bmse000226 1 7 D. Church D. M. ? bmse000226 1 8 M. DiCuccio M. ? ? bmse000226 1 9 R. Edgar R. ? ? bmse000226 1 10 S. Federhen S. ? ? bmse000226 1 11 L. Geer L. Y. ? bmse000226 1 12 W. Helmberg W. ? ? bmse000226 1 13 Y. Kapustin Y. ? ? bmse000226 1 14 D. Kenton D. L. ? bmse000226 1 15 O. Khovayko O. ? ? bmse000226 1 16 D. Lipman D. J. ? bmse000226 1 17 T. Madden T. L. ? bmse000226 1 18 D. Maglott D. R. ? bmse000226 1 19 J. Ostell J. ? ? bmse000226 1 20 K. Pruitt K. D. ? bmse000226 1 21 G. Schuler G. D. ? bmse000226 1 22 L. Schriml L. M. ? bmse000226 1 23 E. Sequeira E. ? ? bmse000226 1 24 S. Sherry S. T. ? bmse000226 1 25 K. Sirotkin K. ? ? bmse000226 1 26 A. Souvorov A. ? ? bmse000226 1 27 G. Starchenko G. ? ? bmse000226 1 28 T. Suzek T. O. ? bmse000226 1 29 R. Tatusov R. ? ? bmse000226 1 30 T. Tatusova T. A. ? bmse000226 1 31 L. Bagner L. ? ? bmse000226 1 32 E. Yaschenko E. ? ? bmse000226 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000226 _Assembly.ID 1 _Assembly.Name FAD _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 FAD 1 $FAD yes native no no . . . bmse000226 1 stop_ save_ save_FAD _Entity.Sf_category entity _Entity.Sf_framecode FAD _Entity.Entry_ID bmse000226 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name FAD _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 bmse000226 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 bmse000226 _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 $FAD . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000226 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 bmse000226 _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 $FAD . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000226 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000226 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name FAD _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16-,19-,20-,21-,26-/m1/s1 ; _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 'C27 H33 N9 O15 P2' _Chem_comp.Formula_weight 785.5497420000 _Chem_comp.Formula_mono_iso_wt_nat 785.157134458 _Chem_comp.Formula_mono_iso_wt_13C 812.247715078 _Chem_comp.Formula_mono_iso_wt_15N 794.130448496 _Chem_comp.Formula_mono_iso_wt_13C_15N 821.221029117 _Chem_comp.Image_file_name standards/FAD/lit/152122.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/FAD/lit/152122.mol _Chem_comp.Struct_file_format mol _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 "Riboflavin 5'-(trihydrogen diphosphate), 5'-5'-ester with adenosine" synonym bmse000226 1 Flavitan synonym bmse000226 1 "Flavine adenosine diphosphate" synonym bmse000226 1 "Adenine-flavin dinucleotide" synonym bmse000226 1 "1H-Purin-6-amine, flavin dinucleotide" synonym bmse000226 1 "Flamitajin B" synonym bmse000226 1 "Flavin adenine dinucleotide" synonym bmse000226 1 "ADENOSINE 5'-(TRIHYDROGEN PYROPHOSPHATE), 5'-5'-ESTER with RIBOFLAVINE" synonym bmse000226 1 "Flavin adenin dinucleotide [JAN]" synonym bmse000226 1 "Adenine-riboflavine dinucleotide" synonym bmse000226 1 "1H-Purin-6-amine, flavine dinucleotide" synonym bmse000226 1 "Riboflavin-adenine dinucleotide" synonym bmse000226 1 "Adenine-riboflavin dinucleotide" synonym bmse000226 1 "Riboflavine-adenine dinucleotide" synonym bmse000226 1 "Riboflavin 5'-(trihydrogen diphosphate), P'-5'-ester with adenosine" synonym bmse000226 1 "Isoalloxazine-adenine dinucleotide" synonym bmse000226 1 "Flavin-adenine dinucleotide" synonym bmse000226 1 "Adenine-riboflavin dinuceotide" synonym bmse000226 1 "Riboflavin 5'-adenosine diphosphate" synonym bmse000226 1 "Adenine-flavine dinucleotide" synonym bmse000226 1 "Flavine-adenine dinucleotide" synonym bmse000226 1 Flavinat synonym bmse000226 1 "Flaziren (free acid)" synonym bmse000226 1 "Flanin F" synonym bmse000226 1 "Flavin adenin dinucleotide" synonym bmse000226 1 FAD synonym bmse000226 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 ; [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl] hydrogen phosphate ; IUPAC bmse000226 1 ; [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2S,3R,4R)-5-(2,4-diketo-7,8-dimethyl-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] hydrogen phosphate ; IUPAC_TRADITIONAL bmse000226 1 ; [(2R,3S,4R,5R)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl [[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxo-10-benzo[g]pteridinyl)-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl] hydrogen phosphate ; IUPAC_CAS bmse000226 1 ; [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] hydrogen phosphate ; IUPAC_OPENEYE bmse000226 1 ; [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] hydrogen phosphate ; IUPAC_SYSTEMATIC bmse000226 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric ; CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@H]([C@H]([C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O ; bmse000226 1 canonical ; CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O ; bmse000226 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 C1 C ? ? ? ? 7.9537 -7.5484 bmse000226 1 C2 C ? ? ? ? 7.9537 -5.5001 bmse000226 1 C3 C ? ? ? ? 9.7238 -7.5589 bmse000226 1 C4 C ? ? ? ? 9.7238 -5.4896 bmse000226 1 C5 C ? ? ? ? 2.1028 5.6195 bmse000226 1 C6 C ? ? ? ? 5.2960 6.4522 bmse000226 1 C7 C ? ? ? ? 7.1537 2.9757 bmse000226 1 C8 C ? ? ? ? 11.4838 -4.5243 bmse000226 1 C9 C ? ? ? ? 9.7517 -1.5243 bmse000226 1 C10 C ? ? ? ? 8.8177 -7.0451 bmse000226 1 C11 C ? ? ? ? 8.8177 -6.0034 bmse000226 1 C12 C ? ? ? ? 10.6178 -7.0243 bmse000226 1 C13 C ? ? ? ? 10.6178 -6.0243 bmse000226 1 C14 C ? ? ? ? 3.7229 6.7923 bmse000226 1 C15 C ? ? ? ? 12.3498 -7.0243 bmse000226 1 C16 C ? ? ? ? 2.8100 7.2006 bmse000226 1 C17 C ? ? ? ? 13.2437 -7.5589 bmse000226 1 C18 C ? ? ? ? 3.8257 5.7976 bmse000226 1 C19 C ? ? ? ? 12.3498 -6.0243 bmse000226 1 C20 C ? ? ? ? 14.1498 -6.0034 bmse000226 1 C21 C ? ? ? ? 6.2876 3.4757 bmse000226 1 C22 C ? ? ? ? 5.3741 3.0690 bmse000226 1 C23 C ? ? ? ? 4.7050 3.8122 bmse000226 1 C24 C ? ? ? ? 5.2050 4.6782 bmse000226 1 C25 C ? ? ? ? 10.6178 -4.0243 bmse000226 1 C26 C ? ? ? ? 9.7517 -2.5243 bmse000226 1 C27 C ? ? ? ? 10.6178 -3.0243 bmse000226 1 N28 N ? ? ? ? 2.7072 8.1953 bmse000226 1 N29 N ? ? ? ? 14.1498 -7.0451 bmse000226 1 N30 N ? ? ? ? 2.0000 6.6142 bmse000226 1 N31 N ? ? ? ? 3.0156 5.2112 bmse000226 1 N32 N ? ? ? ? 4.6328 7.1927 bmse000226 1 N33 N ? ? ? ? 11.4838 -7.5243 bmse000226 1 N34 N ? ? ? ? 13.2437 -5.4896 bmse000226 1 N35 N ? ? ? ? 4.7982 5.5917 bmse000226 1 N36 N ? ? ? ? 11.4838 -5.5243 bmse000226 1 O37 O ? ? ? ? 5.1662 2.0909 bmse000226 1 O38 O ? ? ? ? 3.7104 3.7076 bmse000226 1 O39 O ? ? ? ? 9.7517 -4.5243 bmse000226 1 O40 O ? ? ? ? 8.8857 -3.0243 bmse000226 1 O41 O ? ? ? ? 11.4838 -2.5243 bmse000226 1 O42 O ? ? ? ? 8.5197 2.3418 bmse000226 1 O43 O ? ? ? ? 7.8857 -0.0243 bmse000226 1 O44 O ? ? ? ? 13.2322 -8.5588 bmse000226 1 O45 O ? ? ? ? 15.0139 -5.5001 bmse000226 1 O46 O ? ? ? ? 7.5197 0.6097 bmse000226 1 O47 O ? ? ? ? 9.8857 -0.0243 bmse000226 1 O48 O ? ? ? ? 6.1831 4.4703 bmse000226 1 O49 O ? ? ? ? 7.1537 1.9757 bmse000226 1 O50 O ? ? ? ? 8.8857 -1.0243 bmse000226 1 O51 O ? ? ? ? 8.8857 0.9757 bmse000226 1 P52 P ? ? ? ? 8.0197 1.4757 bmse000226 1 P53 P ? ? ? ? 8.8857 -0.0243 bmse000226 1 H54 H ? ? ? ? 7.6416 -7.0127 bmse000226 1 H55 H ? ? ? ? 7.4179 -7.8605 bmse000226 1 H56 H ? ? ? ? 8.2657 -8.0841 bmse000226 1 H57 H ? ? ? ? 8.2657 -4.9644 bmse000226 1 H58 H ? ? ? ? 7.4179 -5.1880 bmse000226 1 H59 H ? ? ? ? 7.6416 -6.0358 bmse000226 1 H60 H ? ? ? ? 9.7310 -8.1789 bmse000226 1 H61 H ? ? ? ? 9.7310 -4.8696 bmse000226 1 H62 H ? ? ? ? 1.6006 5.2559 bmse000226 1 H63 H ? ? ? ? 5.9127 6.5159 bmse000226 1 H64 H ? ? ? ? 7.7642 2.8681 bmse000226 1 H65 H ? ? ? ? 7.3657 3.5584 bmse000226 1 H66 H ? ? ? ? 12.0944 -4.6319 bmse000226 1 H67 H ? ? ? ? 11.6958 -3.9416 bmse000226 1 H68 H ? ? ? ? 10.3623 -1.6319 bmse000226 1 H69 H ? ? ? ? 9.9638 -0.9416 bmse000226 1 H70 H ? ? ? ? 6.8076 3.8134 bmse000226 1 H71 H ? ? ? ? 5.8559 2.6788 bmse000226 1 H72 H ? ? ? ? 4.4828 3.2333 bmse000226 1 H73 H ? ? ? ? 4.5858 4.7106 bmse000226 1 H74 H ? ? ? ? 10.0808 -3.7143 bmse000226 1 H75 H ? ? ? ? 9.7517 -3.1443 bmse000226 1 H76 H ? ? ? ? 11.1547 -3.3343 bmse000226 1 H77 H ? ? ? ? 2.1413 8.4484 bmse000226 1 H78 H ? ? ? ? 3.2094 8.5588 bmse000226 1 H79 H ? ? ? ? 14.6856 -7.3571 bmse000226 1 H80 H ? ? ? ? 4.5765 1.8993 bmse000226 1 H81 H ? ? ? ? 3.4583 3.1412 bmse000226 1 H82 H ? ? ? ? 9.2148 -4.2143 bmse000226 1 H83 H ? ? ? ? 8.3488 -2.7143 bmse000226 1 H84 H ? ? ? ? 11.4838 -1.9043 bmse000226 1 H85 H ? ? ? ? 9.1397 2.3418 bmse000226 1 H86 H ? ? ? ? 7.5757 -0.5612 bmse000226 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000226 1 C2 C2 BMRB bmse000226 1 C3 C3 BMRB bmse000226 1 C4 C4 BMRB bmse000226 1 C5 C5 BMRB bmse000226 1 C6 C6 BMRB bmse000226 1 C7 C7 BMRB bmse000226 1 C8 C8 BMRB bmse000226 1 C9 C9 BMRB bmse000226 1 C10 C10 BMRB bmse000226 1 C11 C11 BMRB bmse000226 1 C12 C12 BMRB bmse000226 1 C13 C13 BMRB bmse000226 1 C14 C14 BMRB bmse000226 1 C15 C15 BMRB bmse000226 1 C16 C16 BMRB bmse000226 1 C17 C17 BMRB bmse000226 1 C18 C18 BMRB bmse000226 1 C19 C19 BMRB bmse000226 1 C20 C20 BMRB bmse000226 1 C21 C21 BMRB bmse000226 1 C22 C22 BMRB bmse000226 1 C23 C23 BMRB bmse000226 1 C24 C24 BMRB bmse000226 1 C25 C25 BMRB bmse000226 1 C26 C26 BMRB bmse000226 1 C27 C27 BMRB bmse000226 1 N28 N28 BMRB bmse000226 1 N29 N29 BMRB bmse000226 1 N30 N30 BMRB bmse000226 1 N31 N31 BMRB bmse000226 1 N32 N32 BMRB bmse000226 1 N33 N33 BMRB bmse000226 1 N34 N34 BMRB bmse000226 1 N35 N35 BMRB bmse000226 1 N36 N36 BMRB bmse000226 1 O37 O37 BMRB bmse000226 1 O38 O38 BMRB bmse000226 1 O39 O39 BMRB bmse000226 1 O40 O40 BMRB bmse000226 1 O41 O41 BMRB bmse000226 1 O42 O42 BMRB bmse000226 1 O43 O43 BMRB bmse000226 1 O44 O44 BMRB bmse000226 1 O45 O45 BMRB bmse000226 1 O46 O46 BMRB bmse000226 1 O47 O47 BMRB bmse000226 1 O48 O48 BMRB bmse000226 1 O49 O49 BMRB bmse000226 1 O50 O50 BMRB bmse000226 1 O51 O51 BMRB bmse000226 1 P52 P52 BMRB bmse000226 1 P53 P53 BMRB bmse000226 1 H54 H54 BMRB bmse000226 1 H55 H55 BMRB bmse000226 1 H56 H56 BMRB bmse000226 1 H57 H57 BMRB bmse000226 1 H58 H58 BMRB bmse000226 1 H59 H59 BMRB bmse000226 1 H60 H60 BMRB bmse000226 1 H61 H61 BMRB bmse000226 1 H62 H62 BMRB bmse000226 1 H63 H63 BMRB bmse000226 1 H64 H64 BMRB bmse000226 1 H65 H65 BMRB bmse000226 1 H66 H66 BMRB bmse000226 1 H67 H67 BMRB bmse000226 1 H68 H68 BMRB bmse000226 1 H69 H69 BMRB bmse000226 1 H70 H70 BMRB bmse000226 1 H71 H71 BMRB bmse000226 1 H72 H72 BMRB bmse000226 1 H73 H73 BMRB bmse000226 1 H74 H74 BMRB bmse000226 1 H75 H75 BMRB bmse000226 1 H76 H76 BMRB bmse000226 1 H77 H77 BMRB bmse000226 1 H78 H78 BMRB bmse000226 1 H79 H79 BMRB bmse000226 1 H80 H80 BMRB bmse000226 1 H81 H81 BMRB bmse000226 1 H82 H82 BMRB bmse000226 1 H83 H83 BMRB bmse000226 1 H84 H84 BMRB bmse000226 1 H85 H85 BMRB bmse000226 1 H86 H86 BMRB bmse000226 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 C1 C10 ? bmse000226 1 2 covalent SING C1 H54 ? bmse000226 1 3 covalent SING C1 H55 ? bmse000226 1 4 covalent SING C1 H56 ? bmse000226 1 5 covalent SING C2 C11 ? bmse000226 1 6 covalent SING C2 H57 ? bmse000226 1 7 covalent SING C2 H58 ? bmse000226 1 8 covalent SING C2 H59 ? bmse000226 1 9 covalent DOUB C3 C10 ? bmse000226 1 10 covalent SING C3 C12 ? bmse000226 1 11 covalent SING C3 H60 ? bmse000226 1 12 covalent DOUB C4 C11 ? bmse000226 1 13 covalent SING C4 C13 ? bmse000226 1 14 covalent SING C4 H61 ? bmse000226 1 15 covalent DOUB C5 N30 ? bmse000226 1 16 covalent SING C5 N31 ? bmse000226 1 17 covalent SING C5 H62 ? bmse000226 1 18 covalent DOUB C6 N32 ? bmse000226 1 19 covalent SING C6 N35 ? bmse000226 1 20 covalent SING C6 H63 ? bmse000226 1 21 covalent SING C21 C7 ? bmse000226 1 22 covalent SING C7 O49 ? bmse000226 1 23 covalent SING C7 H64 ? bmse000226 1 24 covalent SING C7 H65 ? bmse000226 1 25 covalent SING C8 C25 ? bmse000226 1 26 covalent SING C8 N36 ? bmse000226 1 27 covalent SING C8 H66 ? bmse000226 1 28 covalent SING C8 H67 ? bmse000226 1 29 covalent SING C9 C26 ? bmse000226 1 30 covalent SING C9 O50 ? bmse000226 1 31 covalent SING C9 H68 ? bmse000226 1 32 covalent SING C9 H69 ? bmse000226 1 33 covalent SING C10 C11 ? bmse000226 1 34 covalent DOUB C12 C13 ? bmse000226 1 35 covalent SING C12 N33 ? bmse000226 1 36 covalent SING C13 N36 ? bmse000226 1 37 covalent DOUB C14 C16 ? bmse000226 1 38 covalent SING C14 C18 ? bmse000226 1 39 covalent SING C14 N32 ? bmse000226 1 40 covalent SING C15 C17 ? bmse000226 1 41 covalent SING C15 C19 ? bmse000226 1 42 covalent DOUB C15 N33 ? bmse000226 1 43 covalent SING C16 N28 ? bmse000226 1 44 covalent SING C16 N30 ? bmse000226 1 45 covalent SING C17 N29 ? bmse000226 1 46 covalent DOUB C17 O44 ? bmse000226 1 47 covalent DOUB C18 N31 ? bmse000226 1 48 covalent SING C18 N35 ? bmse000226 1 49 covalent DOUB C19 N34 ? bmse000226 1 50 covalent SING C19 N36 ? bmse000226 1 51 covalent SING C20 N29 ? bmse000226 1 52 covalent SING C20 N34 ? bmse000226 1 53 covalent DOUB C20 O45 ? bmse000226 1 54 covalent SING C21 C22 ? bmse000226 1 55 covalent SING C21 O48 ? bmse000226 1 56 covalent SING C21 H70 ? bmse000226 1 57 covalent SING C22 C23 ? bmse000226 1 58 covalent SING C22 O37 ? bmse000226 1 59 covalent SING C22 H71 ? bmse000226 1 60 covalent SING C23 C24 ? bmse000226 1 61 covalent SING C23 O38 ? bmse000226 1 62 covalent SING C23 H72 ? bmse000226 1 63 covalent SING C24 N35 ? bmse000226 1 64 covalent SING C24 O48 ? bmse000226 1 65 covalent SING C24 H73 ? bmse000226 1 66 covalent SING C25 C27 ? bmse000226 1 67 covalent SING C25 O39 ? bmse000226 1 68 covalent SING C25 H74 ? bmse000226 1 69 covalent SING C26 C27 ? bmse000226 1 70 covalent SING C26 O40 ? bmse000226 1 71 covalent SING C26 H75 ? bmse000226 1 72 covalent SING C27 O41 ? bmse000226 1 73 covalent SING C27 H76 ? bmse000226 1 74 covalent SING N28 H77 ? bmse000226 1 75 covalent SING N28 H78 ? bmse000226 1 76 covalent SING N29 H79 ? bmse000226 1 77 covalent SING O37 H80 ? bmse000226 1 78 covalent SING O38 H81 ? bmse000226 1 79 covalent SING O39 H82 ? bmse000226 1 80 covalent SING O40 H83 ? bmse000226 1 81 covalent SING O41 H84 ? bmse000226 1 82 covalent SING O42 P52 ? bmse000226 1 83 covalent SING O42 H85 ? bmse000226 1 84 covalent SING O43 P53 ? bmse000226 1 85 covalent SING O43 H86 ? bmse000226 1 86 covalent DOUB O46 P52 ? bmse000226 1 87 covalent DOUB O47 P53 ? bmse000226 1 88 covalent SING O49 P52 ? bmse000226 1 89 covalent SING O50 P53 ? bmse000226 1 90 covalent SING O51 P52 ? bmse000226 1 91 covalent SING O51 P53 ? bmse000226 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 no PubChem 85165037 sid ? FAD ? "matching entry" ? bmse000226 1 no PubChem 152122 sid ? FAD ? "matching entry" ? bmse000226 1 no PubChem 8964 cid ? FAD ? "matching entry" ? bmse000226 1 no PubChem 3318 sid ? FAD ? "matching entry" ? bmse000226 1 no KEGG C00016 "compound ID" ? FAD ? "matching entry" ? bmse000226 1 no "CAS Registry" 146-14-5 "registry number" ? FAD ? "matching entry" ? bmse000226 1 no "CAS Registry" 16426-55-4 "registry number" ? FAD ? "matching entry" ? bmse000226 1 no CHEBI 16238 ? ? FAD ? "matching entry" ? bmse000226 1 no NSC 112207 ? ? FAD ? "matching entry" ? bmse000226 1 no "Beilstein Handbook Reference" 4-26-00-03632 ? ? FAD ? "matching entry" ? bmse000226 1 no EINECS 205-663-1 ? ? FAD ? "matching entry" ? bmse000226 1 no PDB FAD "Chemical Component" ? FAD ? "matching entry" ? bmse000226 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 bmse000226 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000226 _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 FAD "natural abundance" 1 $FAD ? Solute 100 ? ? mM ? Sigma "FAD, Disodium salt" 14C-2600 bmse000226 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000226 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000226 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000226 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000226 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 bmse000226 _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 7.4 ? pH bmse000226 1 temperature 298 ? K bmse000226 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000226 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000226 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000226 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000226 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000226 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000226 2 Processing bmse000226 2 "Data analysis" bmse000226 2 "Peak picking" bmse000226 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000226 _Software.ID 3 _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" ? ? bmse000226 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000226 3 Processing bmse000226 3 "Data analysis" bmse000226 3 "Peak picking" bmse000226 3 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000226 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000226 _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_400 ? ? bmse000226 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000226 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000226 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000226 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000226 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000226 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/FAD/nmr/bmse000226/1H/* "Time-domain (raw spectral data)" ? bmse000226 1 1 standards/FAD/nmr/bmse000226/peak_lists/1H.list "Peak lists" ? bmse000226 1 1 standards/FAD/nmr/bmse000226/spectra_png/1H.png "Spectral image" ? bmse000226 1 2 standards/FAD/nmr/bmse000226/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000226 1 2 standards/FAD/nmr/bmse000226/peak_lists/HH_TOCSY.list "Peak lists" ? bmse000226 1 2 standards/FAD/nmr/bmse000226/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000226 1 3 standards/FAD/nmr/bmse000226/13C/* "Time-domain (raw spectral data)" ? bmse000226 1 3 standards/FAD/nmr/bmse000226/peak_lists/13C.list "Peak lists" ? bmse000226 1 3 standards/FAD/nmr/bmse000226/spectra_png/13C.png "Spectral image" ? bmse000226 1 4 standards/FAD/nmr/bmse000226/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000226 1 4 standards/FAD/nmr/bmse000226/peak_lists/DEPT_90.list "Peak lists" ? bmse000226 1 4 standards/FAD/nmr/bmse000226/spectra_png/DEPT_90.png "Spectral image" ? bmse000226 1 5 standards/FAD/nmr/bmse000226/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000226 1 5 standards/FAD/nmr/bmse000226/peak_lists/DEPT_135.list "Peak lists" ? bmse000226 1 5 standards/FAD/nmr/bmse000226/spectra_png/DEPT_135.png "Spectral image" ? bmse000226 1 6 standards/FAD/nmr/bmse000226/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000226 1 6 standards/FAD/nmr/bmse000226/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000226 1 6 standards/FAD/nmr/bmse000226/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000226 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 bmse000226 _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 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000226 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000226 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 bmse000226 _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 bmse000226 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000226 1 3 "1D 13C" 1 $sample_1 bmse000226 1 4 "1D DEPT90" 1 $sample_1 bmse000226 1 5 "1D DEPT135" 1 $sample_1 bmse000226 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000226 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_3 ? ? bmse000226 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 C1 C 13 23.450 ? ? 4 ? ? ? C1 ? bmse000226 1 2 1 1 1 C1 C 13 21.306 ? ? 4 ? ? ? C1 ? bmse000226 1 3 1 1 1 C2 C 13 23.450 ? ? 4 ? ? ? C2 ? bmse000226 1 4 1 1 1 C2 C 13 21.306 ? ? 4 ? ? ? C2 ? bmse000226 1 5 1 1 1 C3 C 13 119.139 ? ? 1 ? ? ? C3 ? bmse000226 1 6 1 1 1 C4 C 13 133.115 ? ? 1 ? ? ? C4 ? bmse000226 1 7 1 1 1 C5 C 13 155.040 ? ? 1 ? ? ? C5 ? bmse000226 1 8 1 1 1 C6 C 13 141.803 ? ? 1 ? ? ? C6 ? bmse000226 1 9 1 1 1 C7 C 13 70.552 ? ? 4 ? ? ? C7 ? bmse000226 1 10 1 1 1 C7 C 13 67.838 ? ? 4 ? ? ? C7 ? bmse000226 1 11 1 1 1 C8 C 13 49.830 ? ? 1 ? ? ? C8 ? bmse000226 1 12 1 1 1 C9 C 13 70.552 ? ? 4 ? ? ? C9 ? bmse000226 1 13 1 1 1 C9 C 13 67.838 ? ? 4 ? ? ? C9 ? bmse000226 1 14 1 1 1 C10 C 13 164.069 ? ? 4 ? ? ? C10 ? bmse000226 1 15 1 1 1 C10 C 13 160.464 ? ? 4 ? ? ? C10 ? bmse000226 1 16 1 1 1 C10 C 13 157.401 ? ? 4 ? ? ? C10 ? bmse000226 1 17 1 1 1 C10 C 13 153.202 ? ? 4 ? ? ? C10 ? bmse000226 1 18 1 1 1 C10 C 13 150.751 ? ? 4 ? ? ? C10 ? bmse000226 1 19 1 1 1 C10 C 13 137.302 ? ? 4 ? ? ? C10 ? bmse000226 1 20 1 1 1 C10 C 13 136.720 ? ? 4 ? ? ? C10 ? bmse000226 1 21 1 1 1 C10 C 13 134.113 ? ? 4 ? ? ? C10 ? bmse000226 1 22 1 1 1 C10 C 13 120.401 ? ? 4 ? ? ? C10 ? bmse000226 1 23 1 1 1 C11 C 13 164.069 ? ? 4 ? ? ? C11 ? bmse000226 1 24 1 1 1 C11 C 13 160.464 ? ? 4 ? ? ? C11 ? bmse000226 1 25 1 1 1 C11 C 13 157.401 ? ? 4 ? ? ? C11 ? bmse000226 1 26 1 1 1 C11 C 13 153.202 ? ? 4 ? ? ? C11 ? bmse000226 1 27 1 1 1 C11 C 13 150.751 ? ? 4 ? ? ? C11 ? bmse000226 1 28 1 1 1 C11 C 13 137.302 ? ? 4 ? ? ? C11 ? bmse000226 1 29 1 1 1 C11 C 13 136.720 ? ? 4 ? ? ? C11 ? bmse000226 1 30 1 1 1 C11 C 13 134.113 ? ? 4 ? ? ? C11 ? bmse000226 1 31 1 1 1 C11 C 13 120.401 ? ? 4 ? ? ? C11 ? bmse000226 1 32 1 1 1 C12 C 13 164.069 ? ? 4 ? ? ? C12 ? bmse000226 1 33 1 1 1 C12 C 13 160.464 ? ? 4 ? ? ? C12 ? bmse000226 1 34 1 1 1 C12 C 13 157.401 ? ? 4 ? ? ? C12 ? bmse000226 1 35 1 1 1 C12 C 13 153.202 ? ? 4 ? ? ? C12 ? bmse000226 1 36 1 1 1 C12 C 13 150.751 ? ? 4 ? ? ? C12 ? bmse000226 1 37 1 1 1 C12 C 13 137.302 ? ? 4 ? ? ? C12 ? bmse000226 1 38 1 1 1 C12 C 13 136.720 ? ? 4 ? ? ? C12 ? bmse000226 1 39 1 1 1 C12 C 13 134.113 ? ? 4 ? ? ? C12 ? bmse000226 1 40 1 1 1 C12 C 13 120.401 ? ? 4 ? ? ? C12 ? bmse000226 1 41 1 1 1 C13 C 13 164.069 ? ? 4 ? ? ? C13 ? bmse000226 1 42 1 1 1 C13 C 13 160.464 ? ? 4 ? ? ? C13 ? bmse000226 1 43 1 1 1 C13 C 13 157.401 ? ? 4 ? ? ? C13 ? bmse000226 1 44 1 1 1 C13 C 13 153.202 ? ? 4 ? ? ? C13 ? bmse000226 1 45 1 1 1 C13 C 13 150.751 ? ? 4 ? ? ? C13 ? bmse000226 1 46 1 1 1 C13 C 13 137.302 ? ? 4 ? ? ? C13 ? bmse000226 1 47 1 1 1 C13 C 13 136.720 ? ? 4 ? ? ? C13 ? bmse000226 1 48 1 1 1 C13 C 13 134.113 ? ? 4 ? ? ? C13 ? bmse000226 1 49 1 1 1 C13 C 13 120.401 ? ? 4 ? ? ? C13 ? bmse000226 1 50 1 1 1 C14 C 13 164.069 ? ? 4 ? ? ? C14 ? bmse000226 1 51 1 1 1 C14 C 13 160.464 ? ? 4 ? ? ? C14 ? bmse000226 1 52 1 1 1 C14 C 13 157.401 ? ? 4 ? ? ? C14 ? bmse000226 1 53 1 1 1 C14 C 13 153.202 ? ? 4 ? ? ? C14 ? bmse000226 1 54 1 1 1 C14 C 13 150.751 ? ? 4 ? ? ? C14 ? bmse000226 1 55 1 1 1 C14 C 13 137.302 ? ? 4 ? ? ? C14 ? bmse000226 1 56 1 1 1 C14 C 13 136.720 ? ? 4 ? ? ? C14 ? bmse000226 1 57 1 1 1 C14 C 13 134.113 ? ? 4 ? ? ? C14 ? bmse000226 1 58 1 1 1 C14 C 13 120.401 ? ? 4 ? ? ? C14 ? bmse000226 1 59 1 1 1 C15 C 13 164.069 ? ? 4 ? ? ? C15 ? bmse000226 1 60 1 1 1 C15 C 13 160.464 ? ? 4 ? ? ? C15 ? bmse000226 1 61 1 1 1 C15 C 13 157.401 ? ? 4 ? ? ? C15 ? bmse000226 1 62 1 1 1 C15 C 13 153.202 ? ? 4 ? ? ? C15 ? bmse000226 1 63 1 1 1 C15 C 13 150.751 ? ? 4 ? ? ? C15 ? bmse000226 1 64 1 1 1 C15 C 13 137.302 ? ? 4 ? ? ? C15 ? bmse000226 1 65 1 1 1 C15 C 13 136.720 ? ? 4 ? ? ? C15 ? bmse000226 1 66 1 1 1 C15 C 13 134.113 ? ? 4 ? ? ? C15 ? bmse000226 1 67 1 1 1 C15 C 13 120.401 ? ? 4 ? ? ? C15 ? bmse000226 1 68 1 1 1 C16 C 13 164.069 ? ? 4 ? ? ? C16 ? bmse000226 1 69 1 1 1 C16 C 13 160.464 ? ? 4 ? ? ? C16 ? bmse000226 1 70 1 1 1 C16 C 13 157.401 ? ? 4 ? ? ? C16 ? bmse000226 1 71 1 1 1 C16 C 13 153.202 ? ? 4 ? ? ? C16 ? bmse000226 1 72 1 1 1 C16 C 13 150.751 ? ? 4 ? ? ? C16 ? bmse000226 1 73 1 1 1 C16 C 13 137.302 ? ? 4 ? ? ? C16 ? bmse000226 1 74 1 1 1 C16 C 13 136.720 ? ? 4 ? ? ? C16 ? bmse000226 1 75 1 1 1 C16 C 13 134.113 ? ? 4 ? ? ? C16 ? bmse000226 1 76 1 1 1 C16 C 13 120.401 ? ? 4 ? ? ? C16 ? bmse000226 1 77 1 1 1 C17 C 13 206.988 ? ? 4 ? ? ? C17 ? bmse000226 1 78 1 1 1 C18 C 13 164.069 ? ? 4 ? ? ? C18 ? bmse000226 1 79 1 1 1 C18 C 13 160.464 ? ? 4 ? ? ? C18 ? bmse000226 1 80 1 1 1 C18 C 13 157.401 ? ? 4 ? ? ? C18 ? bmse000226 1 81 1 1 1 C18 C 13 153.202 ? ? 4 ? ? ? C18 ? bmse000226 1 82 1 1 1 C18 C 13 150.751 ? ? 4 ? ? ? C18 ? bmse000226 1 83 1 1 1 C18 C 13 137.302 ? ? 4 ? ? ? C18 ? bmse000226 1 84 1 1 1 C18 C 13 136.720 ? ? 4 ? ? ? C18 ? bmse000226 1 85 1 1 1 C18 C 13 134.113 ? ? 4 ? ? ? C18 ? bmse000226 1 86 1 1 1 C18 C 13 120.401 ? ? 4 ? ? ? C18 ? bmse000226 1 87 1 1 1 C19 C 13 164.069 ? ? 4 ? ? ? C19 ? bmse000226 1 88 1 1 1 C19 C 13 160.464 ? ? 4 ? ? ? C19 ? bmse000226 1 89 1 1 1 C19 C 13 157.401 ? ? 4 ? ? ? C19 ? bmse000226 1 90 1 1 1 C19 C 13 153.202 ? ? 4 ? ? ? C19 ? bmse000226 1 91 1 1 1 C19 C 13 150.751 ? ? 4 ? ? ? C19 ? bmse000226 1 92 1 1 1 C19 C 13 137.302 ? ? 4 ? ? ? C19 ? bmse000226 1 93 1 1 1 C19 C 13 136.720 ? ? 4 ? ? ? C19 ? bmse000226 1 94 1 1 1 C19 C 13 134.113 ? ? 4 ? ? ? C19 ? bmse000226 1 95 1 1 1 C19 C 13 120.401 ? ? 4 ? ? ? C19 ? bmse000226 1 96 1 1 1 C20 C 13 206.988 ? ? 4 ? ? ? C20 ? bmse000226 1 97 1 1 1 C21 C 13 86.255 ? ? 1 ? ? ? C21 ? bmse000226 1 98 1 1 1 C22 C 13 77.590 ? ? 4 ? ? ? C22 ? bmse000226 1 99 1 1 1 C22 C 13 75.190 ? ? 4 ? ? ? C22 ? bmse000226 1 100 1 1 1 C22 C 13 73.887 ? ? 4 ? ? ? C22 ? bmse000226 1 101 1 1 1 C22 C 13 72.674 ? ? 4 ? ? ? C22 ? bmse000226 1 102 1 1 1 C22 C 13 72.020 ? ? 4 ? ? ? C22 ? bmse000226 1 103 1 1 1 C23 C 13 77.590 ? ? 4 ? ? ? C23 ? bmse000226 1 104 1 1 1 C23 C 13 75.190 ? ? 4 ? ? ? C23 ? bmse000226 1 105 1 1 1 C23 C 13 73.887 ? ? 4 ? ? ? C23 ? bmse000226 1 106 1 1 1 C23 C 13 72.674 ? ? 4 ? ? ? C23 ? bmse000226 1 107 1 1 1 C23 C 13 72.020 ? ? 4 ? ? ? C23 ? bmse000226 1 108 1 1 1 C24 C 13 89.829 ? ? 1 ? ? ? C24 ? bmse000226 1 109 1 1 1 C25 C 13 77.590 ? ? 4 ? ? ? C25 ? bmse000226 1 110 1 1 1 C25 C 13 75.190 ? ? 4 ? ? ? C25 ? bmse000226 1 111 1 1 1 C25 C 13 73.887 ? ? 4 ? ? ? C25 ? bmse000226 1 112 1 1 1 C25 C 13 72.674 ? ? 4 ? ? ? C25 ? bmse000226 1 113 1 1 1 C25 C 13 72.020 ? ? 4 ? ? ? C25 ? bmse000226 1 114 1 1 1 C26 C 13 77.590 ? ? 4 ? ? ? C26 ? bmse000226 1 115 1 1 1 C26 C 13 75.190 ? ? 4 ? ? ? C26 ? bmse000226 1 116 1 1 1 C26 C 13 73.887 ? ? 4 ? ? ? C26 ? bmse000226 1 117 1 1 1 C26 C 13 72.674 ? ? 4 ? ? ? C26 ? bmse000226 1 118 1 1 1 C26 C 13 72.020 ? ? 4 ? ? ? C26 ? bmse000226 1 119 1 1 1 C27 C 13 77.590 ? ? 4 ? ? ? C27 ? bmse000226 1 120 1 1 1 C27 C 13 75.190 ? ? 4 ? ? ? C27 ? bmse000226 1 121 1 1 1 C27 C 13 73.887 ? ? 4 ? ? ? C27 ? bmse000226 1 122 1 1 1 C27 C 13 72.674 ? ? 4 ? ? ? C27 ? bmse000226 1 123 1 1 1 C27 C 13 72.020 ? ? 4 ? ? ? C27 ? bmse000226 1 124 1 1 1 H54 H 1 2.396 ? ? 4 ? ? ? H54 ? bmse000226 1 125 1 1 1 H54 H 1 2.333 ? ? 4 ? ? ? H54 ? bmse000226 1 126 1 1 1 H55 H 1 2.396 ? ? 4 ? ? ? H55 ? bmse000226 1 127 1 1 1 H55 H 1 2.333 ? ? 4 ? ? ? H55 ? bmse000226 1 128 1 1 1 H56 H 1 2.396 ? ? 4 ? ? ? H56 ? bmse000226 1 129 1 1 1 H56 H 1 2.333 ? ? 4 ? ? ? H56 ? bmse000226 1 130 1 1 1 H57 H 1 2.396 ? ? 4 ? ? ? H57 ? bmse000226 1 131 1 1 1 H57 H 1 2.333 ? ? 4 ? ? ? H57 ? bmse000226 1 132 1 1 1 H58 H 1 2.396 ? ? 4 ? ? ? H58 ? bmse000226 1 133 1 1 1 H58 H 1 2.333 ? ? 4 ? ? ? H58 ? bmse000226 1 134 1 1 1 H59 H 1 2.396 ? ? 4 ? ? ? H59 ? bmse000226 1 135 1 1 1 H59 H 1 2.333 ? ? 4 ? ? ? H59 ? bmse000226 1 136 1 1 1 H60 H 1 7.541 ? ? 1 ? ? ? H60 ? bmse000226 1 137 1 1 1 H61 H 1 7.619 ? ? 1 ? ? ? H61 ? bmse000226 1 138 1 1 1 H62 H 1 7.847 ? ? 1 ? ? ? H62 ? bmse000226 1 139 1 1 1 H63 H 1 8.307 ? ? 1 ? ? ? H63 ? bmse000226 1 140 1 1 1 H64 H 1 4.332 ? ? 4 ? ? ? H64 ? bmse000226 1 141 1 1 1 H64 H 1 4.053 ? ? 4 ? ? ? H64 ? bmse000226 1 142 1 1 1 H65 H 1 4.332 ? ? 4 ? ? ? H65 ? bmse000226 1 143 1 1 1 H65 H 1 4.053 ? ? 4 ? ? ? H65 ? bmse000226 1 144 1 1 1 H66 H 1 4.332 ? ? 4 ? ? ? H66 ? bmse000226 1 145 1 1 1 H66 H 1 4.053 ? ? 4 ? ? ? H66 ? bmse000226 1 146 1 1 1 H67 H 1 4.332 ? ? 4 ? ? ? H67 ? bmse000226 1 147 1 1 1 H67 H 1 4.053 ? ? 4 ? ? ? H67 ? bmse000226 1 148 1 1 1 H68 H 1 4.332 ? ? 4 ? ? ? H68 ? bmse000226 1 149 1 1 1 H68 H 1 4.053 ? ? 4 ? ? ? H68 ? bmse000226 1 150 1 1 1 H69 H 1 4.332 ? ? 4 ? ? ? H69 ? bmse000226 1 151 1 1 1 H69 H 1 4.053 ? ? 4 ? ? ? H69 ? bmse000226 1 152 1 1 1 H70 H 1 4.332 ? ? 4 ? ? ? H70 ? bmse000226 1 153 1 1 1 H70 H 1 4.053 ? ? 4 ? ? ? H70 ? bmse000226 1 154 1 1 1 H71 H 1 4.510 ? ? 4 ? ? ? H71 ? bmse000226 1 155 1 1 1 H71 H 1 4.473 ? ? 4 ? ? ? H71 ? bmse000226 1 156 1 1 1 H71 H 1 3.895 ? ? 4 ? ? ? H71 ? bmse000226 1 157 1 1 1 H71 H 1 4.053 ? ? 4 ? ? ? H71 ? bmse000226 1 158 1 1 1 H72 H 1 4.510 ? ? 4 ? ? ? H72 ? bmse000226 1 159 1 1 1 H72 H 1 4.473 ? ? 4 ? ? ? H72 ? bmse000226 1 160 1 1 1 H72 H 1 3.895 ? ? 4 ? ? ? H72 ? bmse000226 1 161 1 1 1 H72 H 1 4.053 ? ? 4 ? ? ? H72 ? bmse000226 1 162 1 1 1 H73 H 1 5.829 ? ? 1 ? ? ? H73 ? bmse000226 1 163 1 1 1 H74 H 1 4.510 ? ? 4 ? ? ? H74 ? bmse000226 1 164 1 1 1 H74 H 1 4.473 ? ? 4 ? ? ? H74 ? bmse000226 1 165 1 1 1 H74 H 1 3.895 ? ? 4 ? ? ? H74 ? bmse000226 1 166 1 1 1 H74 H 1 4.332 ? ? 4 ? ? ? H74 ? bmse000226 1 167 1 1 1 H74 H 1 4.053 ? ? 4 ? ? ? H74 ? bmse000226 1 168 1 1 1 H75 H 1 4.510 ? ? 4 ? ? ? H75 ? bmse000226 1 169 1 1 1 H75 H 1 4.473 ? ? 4 ? ? ? H75 ? bmse000226 1 170 1 1 1 H75 H 1 3.895 ? ? 4 ? ? ? H75 ? bmse000226 1 171 1 1 1 H75 H 1 4.332 ? ? 4 ? ? ? H75 ? bmse000226 1 172 1 1 1 H75 H 1 4.053 ? ? 4 ? ? ? H75 ? bmse000226 1 173 1 1 1 H76 H 1 4.510 ? ? 4 ? ? ? H76 ? bmse000226 1 174 1 1 1 H76 H 1 4.473 ? ? 4 ? ? ? H76 ? bmse000226 1 175 1 1 1 H76 H 1 3.895 ? ? 4 ? ? ? H76 ? bmse000226 1 176 1 1 1 H76 H 1 4.332 ? ? 4 ? ? ? H76 ? bmse000226 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 bmse000226 _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" ? 4807.69230769231 ? ? bmse000226 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 2 $software_2 ? ? bmse000226 1 3 $software_3 ? ? bmse000226 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000226 1 2 ? ? bmse000226 1 3 ? ? bmse000226 1 4 ? ? bmse000226 1 5 ? ? bmse000226 1 6 ? ? bmse000226 1 7 ? ? bmse000226 1 8 ? ? bmse000226 1 9 ? ? bmse000226 1 10 ? ? bmse000226 1 11 ? ? bmse000226 1 12 ? ? bmse000226 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000226 1 2 1 0.5 integration bmse000226 1 3 1 0.5 integration bmse000226 1 4 1 0.5 integration bmse000226 1 5 1 0.5 integration bmse000226 1 6 1 0.5 integration bmse000226 1 7 1 0.5 integration bmse000226 1 8 7 0.5 integration bmse000226 1 9 2 0.5 integration bmse000226 1 10 1 0.5 integration bmse000226 1 11 3 0.5 integration bmse000226 1 12 3 0.5 integration bmse000226 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 8.307 ? ? ? s bmse000226 1 2 1 7.847 ? ? ? s bmse000226 1 3 1 7.619 ? ? ? s bmse000226 1 4 1 7.541 ? ? ? s bmse000226 1 5 1 5.829 ? ? ? d bmse000226 1 6 1 4.510 ? ? ? t bmse000226 1 7 1 4.473 ? ? ? t bmse000226 1 8 1 4.332 ? ? ? m bmse000226 1 9 1 4.053 ? ? ? m bmse000226 1 10 1 3.895 ? ? ? m bmse000226 1 11 1 2.396 ? ? ? s bmse000226 1 12 1 2.333 ? ? ? s bmse000226 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 ? ? 8.307 ? ? ? 1 1 1 1 H63 ? bmse000226 1 2 1 ? ? 7.847 ? ? ? 1 1 1 1 H62 ? bmse000226 1 3 1 ? ? 7.619 ? ? ? 1 1 1 1 H61 ? bmse000226 1 4 1 ? ? 7.541 ? ? ? 1 1 1 1 H60 ? bmse000226 1 5 1 ? ? 5.829 ? ? ? 1 1 1 1 H73 ? bmse000226 1 6 1 ? ? 4.510 ? ? ? 1 1 1 1 H71 ? bmse000226 1 6 1 ? ? 4.510 ? ? ? 1 1 1 1 H72 ? bmse000226 1 6 1 ? ? 4.510 ? ? ? 1 1 1 1 H74 ? bmse000226 1 6 1 ? ? 4.510 ? ? ? 1 1 1 1 H75 ? bmse000226 1 6 1 ? ? 4.510 ? ? ? 1 1 1 1 H76 ? bmse000226 1 7 1 ? ? 4.473 ? ? ? 1 1 1 1 H71 ? bmse000226 1 7 1 ? ? 4.473 ? ? ? 1 1 1 1 H72 ? bmse000226 1 7 1 ? ? 4.473 ? ? ? 1 1 1 1 H74 ? bmse000226 1 7 1 ? ? 4.473 ? ? ? 1 1 1 1 H75 ? bmse000226 1 7 1 ? ? 4.473 ? ? ? 1 1 1 1 H76 ? bmse000226 1 8 1 ? ? 4.332 ? ? ? 1 1 1 1 H64 ? bmse000226 1 8 1 ? ? 4.332 ? ? ? 1 1 1 1 H65 ? bmse000226 1 8 1 ? ? 4.332 ? ? ? 1 1 1 1 H66 ? bmse000226 1 8 1 ? ? 4.332 ? ? ? 1 1 1 1 H67 ? bmse000226 1 8 1 ? ? 4.332 ? ? ? 1 1 1 1 H68 ? bmse000226 1 8 1 ? ? 4.332 ? ? ? 1 1 1 1 H69 ? bmse000226 1 8 1 ? ? 4.332 ? ? ? 1 1 1 1 H70 ? bmse000226 1 8 1 ? ? 4.332 ? ? ? 1 1 1 1 H71 ? bmse000226 1 8 1 ? ? 4.332 ? ? ? 1 1 1 1 H72 ? bmse000226 1 8 1 ? ? 4.332 ? ? ? 1 1 1 1 H74 ? bmse000226 1 8 1 ? ? 4.332 ? ? ? 1 1 1 1 H75 ? bmse000226 1 8 1 ? ? 4.332 ? ? ? 1 1 1 1 H76 ? bmse000226 1 9 1 ? ? 4.053 ? ? ? 1 1 1 1 H64 ? bmse000226 1 9 1 ? ? 4.053 ? ? ? 1 1 1 1 H65 ? bmse000226 1 9 1 ? ? 4.053 ? ? ? 1 1 1 1 H68 ? bmse000226 1 9 1 ? ? 4.053 ? ? ? 1 1 1 1 H69 ? bmse000226 1 9 1 ? ? 4.053 ? ? ? 1 1 1 1 H71 ? bmse000226 1 9 1 ? ? 4.053 ? ? ? 1 1 1 1 H72 ? bmse000226 1 9 1 ? ? 4.053 ? ? ? 1 1 1 1 H74 ? bmse000226 1 9 1 ? ? 4.053 ? ? ? 1 1 1 1 H75 ? bmse000226 1 9 1 ? ? 4.053 ? ? ? 1 1 1 1 H76 ? bmse000226 1 10 1 ? ? 3.895 ? ? ? 1 1 1 1 H71 ? bmse000226 1 10 1 ? ? 3.895 ? ? ? 1 1 1 1 H72 ? bmse000226 1 10 1 ? ? 3.895 ? ? ? 1 1 1 1 H74 ? bmse000226 1 10 1 ? ? 3.895 ? ? ? 1 1 1 1 H75 ? bmse000226 1 10 1 ? ? 3.895 ? ? ? 1 1 1 1 H76 ? bmse000226 1 11 1 ? ? 2.396 ? ? ? 1 1 1 1 H54 ? bmse000226 1 11 1 ? ? 2.396 ? ? ? 1 1 1 1 H55 ? bmse000226 1 11 1 ? ? 2.396 ? ? ? 1 1 1 1 H56 ? bmse000226 1 11 1 ? ? 2.396 ? ? ? 1 1 1 1 H57 ? bmse000226 1 11 1 ? ? 2.396 ? ? ? 1 1 1 1 H58 ? bmse000226 1 11 1 ? ? 2.396 ? ? ? 1 1 1 1 H59 ? bmse000226 1 12 1 ? ? 2.333 ? ? ? 1 1 1 1 H54 ? bmse000226 1 12 1 ? ? 2.333 ? ? ? 1 1 1 1 H55 ? bmse000226 1 12 1 ? ? 2.333 ? ? ? 1 1 1 1 H56 ? bmse000226 1 12 1 ? ? 2.333 ? ? ? 1 1 1 1 H57 ? bmse000226 1 12 1 ? ? 2.333 ? ? ? 1 1 1 1 H58 ? bmse000226 1 12 1 ? ? 2.333 ? ? ? 1 1 1 1 H59 ? bmse000226 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 bmse000226 _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" ? 25062.656641604 ? ? bmse000226 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 2 $software_2 ? ? bmse000226 2 3 $software_3 ? ? bmse000226 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000226 2 2 ? ? bmse000226 2 3 ? ? bmse000226 2 4 ? ? bmse000226 2 5 ? ? bmse000226 2 6 ? ? bmse000226 2 7 ? ? bmse000226 2 8 ? ? bmse000226 2 9 ? ? bmse000226 2 10 ? ? bmse000226 2 11 ? ? bmse000226 2 12 ? ? bmse000226 2 13 ? ? bmse000226 2 14 ? ? bmse000226 2 15 ? ? bmse000226 2 16 ? ? bmse000226 2 17 ? ? bmse000226 2 18 ? ? bmse000226 2 19 ? ? bmse000226 2 20 ? ? bmse000226 2 21 ? ? bmse000226 2 22 ? ? bmse000226 2 23 ? ? bmse000226 2 24 ? ? bmse000226 2 25 ? ? bmse000226 2 26 ? ? bmse000226 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 1 206.988 ? ? ? ? bmse000226 2 2 1 164.069 ? ? ? ? bmse000226 2 3 1 160.464 ? ? ? ? bmse000226 2 4 1 157.401 ? ? ? ? bmse000226 2 5 1 155.040 ? ? ? ? bmse000226 2 6 1 153.202 ? ? ? ? bmse000226 2 7 1 150.751 ? ? ? ? bmse000226 2 8 1 141.803 ? ? ? ? bmse000226 2 9 1 137.302 ? ? ? ? bmse000226 2 10 1 136.720 ? ? ? ? bmse000226 2 11 1 134.113 ? ? ? ? bmse000226 2 12 1 133.115 ? ? ? ? bmse000226 2 13 1 120.401 ? ? ? ? bmse000226 2 14 1 119.139 ? ? ? ? bmse000226 2 15 1 89.829 ? ? ? ? bmse000226 2 16 1 86.255 ? ? ? ? bmse000226 2 17 1 77.590 ? ? ? ? bmse000226 2 18 1 75.190 ? ? ? ? bmse000226 2 19 1 73.887 ? ? ? ? bmse000226 2 20 1 72.674 ? ? ? ? bmse000226 2 21 1 72.020 ? ? ? ? bmse000226 2 22 1 70.552 ? ? ? ? bmse000226 2 23 1 67.838 ? ? ? ? bmse000226 2 24 1 49.830 ? ? ? ? bmse000226 2 25 1 23.450 ? ? ? ? bmse000226 2 26 1 21.306 ? ? ? ? bmse000226 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 ? ? 206.988 ? ? ? 1 1 1 1 C17 ? bmse000226 2 1 1 ? ? 206.988 ? ? ? 1 1 1 1 C20 ? bmse000226 2 2 1 ? ? 164.069 ? ? ? 1 1 1 1 C10 ? bmse000226 2 2 1 ? ? 164.069 ? ? ? 1 1 1 1 C11 ? bmse000226 2 2 1 ? ? 164.069 ? ? ? 1 1 1 1 C12 ? bmse000226 2 2 1 ? ? 164.069 ? ? ? 1 1 1 1 C13 ? bmse000226 2 2 1 ? ? 164.069 ? ? ? 1 1 1 1 C14 ? bmse000226 2 2 1 ? ? 164.069 ? ? ? 1 1 1 1 C15 ? bmse000226 2 2 1 ? ? 164.069 ? ? ? 1 1 1 1 C16 ? bmse000226 2 2 1 ? ? 164.069 ? ? ? 1 1 1 1 C18 ? bmse000226 2 2 1 ? ? 164.069 ? ? ? 1 1 1 1 C19 ? bmse000226 2 3 1 ? ? 160.464 ? ? ? 1 1 1 1 C10 ? bmse000226 2 3 1 ? ? 160.464 ? ? ? 1 1 1 1 C11 ? bmse000226 2 3 1 ? ? 160.464 ? ? ? 1 1 1 1 C12 ? bmse000226 2 3 1 ? ? 160.464 ? ? ? 1 1 1 1 C13 ? bmse000226 2 3 1 ? ? 160.464 ? ? ? 1 1 1 1 C14 ? bmse000226 2 3 1 ? ? 160.464 ? ? ? 1 1 1 1 C15 ? bmse000226 2 3 1 ? ? 160.464 ? ? ? 1 1 1 1 C16 ? bmse000226 2 3 1 ? ? 160.464 ? ? ? 1 1 1 1 C18 ? bmse000226 2 3 1 ? ? 160.464 ? ? ? 1 1 1 1 C19 ? bmse000226 2 4 1 ? ? 157.401 ? ? ? 1 1 1 1 C10 ? bmse000226 2 4 1 ? ? 157.401 ? ? ? 1 1 1 1 C11 ? bmse000226 2 4 1 ? ? 157.401 ? ? ? 1 1 1 1 C12 ? bmse000226 2 4 1 ? ? 157.401 ? ? ? 1 1 1 1 C13 ? bmse000226 2 4 1 ? ? 157.401 ? ? ? 1 1 1 1 C14 ? bmse000226 2 4 1 ? ? 157.401 ? ? ? 1 1 1 1 C15 ? bmse000226 2 4 1 ? ? 157.401 ? ? ? 1 1 1 1 C16 ? bmse000226 2 4 1 ? ? 157.401 ? ? ? 1 1 1 1 C18 ? bmse000226 2 4 1 ? ? 157.401 ? ? ? 1 1 1 1 C19 ? bmse000226 2 5 1 ? ? 155.040 ? ? ? 1 1 1 1 C5 ? bmse000226 2 6 1 ? ? 153.202 ? ? ? 1 1 1 1 C10 ? bmse000226 2 6 1 ? ? 153.202 ? ? ? 1 1 1 1 C11 ? bmse000226 2 6 1 ? ? 153.202 ? ? ? 1 1 1 1 C12 ? bmse000226 2 6 1 ? ? 153.202 ? ? ? 1 1 1 1 C13 ? bmse000226 2 6 1 ? ? 153.202 ? ? ? 1 1 1 1 C14 ? bmse000226 2 6 1 ? ? 153.202 ? ? ? 1 1 1 1 C15 ? bmse000226 2 6 1 ? ? 153.202 ? ? ? 1 1 1 1 C16 ? bmse000226 2 6 1 ? ? 153.202 ? ? ? 1 1 1 1 C18 ? bmse000226 2 6 1 ? ? 153.202 ? ? ? 1 1 1 1 C19 ? bmse000226 2 7 1 ? ? 150.751 ? ? ? 1 1 1 1 C10 ? bmse000226 2 7 1 ? ? 150.751 ? ? ? 1 1 1 1 C11 ? bmse000226 2 7 1 ? ? 150.751 ? ? ? 1 1 1 1 C12 ? bmse000226 2 7 1 ? ? 150.751 ? ? ? 1 1 1 1 C13 ? bmse000226 2 7 1 ? ? 150.751 ? ? ? 1 1 1 1 C14 ? bmse000226 2 7 1 ? ? 150.751 ? ? ? 1 1 1 1 C15 ? bmse000226 2 7 1 ? ? 150.751 ? ? ? 1 1 1 1 C16 ? bmse000226 2 7 1 ? ? 150.751 ? ? ? 1 1 1 1 C18 ? bmse000226 2 7 1 ? ? 150.751 ? ? ? 1 1 1 1 C19 ? bmse000226 2 8 1 ? ? 141.803 ? ? ? 1 1 1 1 C6 ? bmse000226 2 9 1 ? ? 137.302 ? ? ? 1 1 1 1 C10 ? bmse000226 2 9 1 ? ? 137.302 ? ? ? 1 1 1 1 C11 ? bmse000226 2 9 1 ? ? 137.302 ? ? ? 1 1 1 1 C12 ? bmse000226 2 9 1 ? ? 137.302 ? ? ? 1 1 1 1 C13 ? bmse000226 2 9 1 ? ? 137.302 ? ? ? 1 1 1 1 C14 ? bmse000226 2 9 1 ? ? 137.302 ? ? ? 1 1 1 1 C15 ? bmse000226 2 9 1 ? ? 137.302 ? ? ? 1 1 1 1 C16 ? bmse000226 2 9 1 ? ? 137.302 ? ? ? 1 1 1 1 C18 ? bmse000226 2 9 1 ? ? 137.302 ? ? ? 1 1 1 1 C19 ? bmse000226 2 10 1 ? ? 136.720 ? ? ? 1 1 1 1 C10 ? bmse000226 2 10 1 ? ? 136.720 ? ? ? 1 1 1 1 C11 ? bmse000226 2 10 1 ? ? 136.720 ? ? ? 1 1 1 1 C12 ? bmse000226 2 10 1 ? ? 136.720 ? ? ? 1 1 1 1 C13 ? bmse000226 2 10 1 ? ? 136.720 ? ? ? 1 1 1 1 C14 ? bmse000226 2 10 1 ? ? 136.720 ? ? ? 1 1 1 1 C15 ? bmse000226 2 10 1 ? ? 136.720 ? ? ? 1 1 1 1 C16 ? bmse000226 2 10 1 ? ? 136.720 ? ? ? 1 1 1 1 C18 ? bmse000226 2 10 1 ? ? 136.720 ? ? ? 1 1 1 1 C19 ? bmse000226 2 11 1 ? ? 134.113 ? ? ? 1 1 1 1 C10 ? bmse000226 2 11 1 ? ? 134.113 ? ? ? 1 1 1 1 C11 ? bmse000226 2 11 1 ? ? 134.113 ? ? ? 1 1 1 1 C12 ? bmse000226 2 11 1 ? ? 134.113 ? ? ? 1 1 1 1 C13 ? bmse000226 2 11 1 ? ? 134.113 ? ? ? 1 1 1 1 C14 ? bmse000226 2 11 1 ? ? 134.113 ? ? ? 1 1 1 1 C15 ? bmse000226 2 11 1 ? ? 134.113 ? ? ? 1 1 1 1 C16 ? bmse000226 2 11 1 ? ? 134.113 ? ? ? 1 1 1 1 C18 ? bmse000226 2 11 1 ? ? 134.113 ? ? ? 1 1 1 1 C19 ? bmse000226 2 12 1 ? ? 133.115 ? ? ? 1 1 1 1 C4 ? bmse000226 2 13 1 ? ? 120.401 ? ? ? 1 1 1 1 C10 ? bmse000226 2 13 1 ? ? 120.401 ? ? ? 1 1 1 1 C11 ? bmse000226 2 13 1 ? ? 120.401 ? ? ? 1 1 1 1 C12 ? bmse000226 2 13 1 ? ? 120.401 ? ? ? 1 1 1 1 C13 ? bmse000226 2 13 1 ? ? 120.401 ? ? ? 1 1 1 1 C14 ? bmse000226 2 13 1 ? ? 120.401 ? ? ? 1 1 1 1 C15 ? bmse000226 2 13 1 ? ? 120.401 ? ? ? 1 1 1 1 C16 ? bmse000226 2 13 1 ? ? 120.401 ? ? ? 1 1 1 1 C18 ? bmse000226 2 13 1 ? ? 120.401 ? ? ? 1 1 1 1 C19 ? bmse000226 2 14 1 ? ? 119.139 ? ? ? 1 1 1 1 C3 ? bmse000226 2 15 1 ? ? 89.829 ? ? ? 1 1 1 1 C24 ? bmse000226 2 16 1 ? ? 86.255 ? ? ? 1 1 1 1 C21 ? bmse000226 2 17 1 ? ? 77.590 ? ? ? 1 1 1 1 C22 ? bmse000226 2 17 1 ? ? 77.590 ? ? ? 1 1 1 1 C23 ? bmse000226 2 17 1 ? ? 77.590 ? ? ? 1 1 1 1 C25 ? bmse000226 2 17 1 ? ? 77.590 ? ? ? 1 1 1 1 C26 ? bmse000226 2 17 1 ? ? 77.590 ? ? ? 1 1 1 1 C27 ? bmse000226 2 18 1 ? ? 75.190 ? ? ? 1 1 1 1 C22 ? bmse000226 2 18 1 ? ? 75.190 ? ? ? 1 1 1 1 C23 ? bmse000226 2 18 1 ? ? 75.190 ? ? ? 1 1 1 1 C25 ? bmse000226 2 18 1 ? ? 75.190 ? ? ? 1 1 1 1 C26 ? bmse000226 2 18 1 ? ? 75.190 ? ? ? 1 1 1 1 C27 ? bmse000226 2 19 1 ? ? 73.887 ? ? ? 1 1 1 1 C22 ? bmse000226 2 19 1 ? ? 73.887 ? ? ? 1 1 1 1 C23 ? bmse000226 2 19 1 ? ? 73.887 ? ? ? 1 1 1 1 C25 ? bmse000226 2 19 1 ? ? 73.887 ? ? ? 1 1 1 1 C26 ? bmse000226 2 19 1 ? ? 73.887 ? ? ? 1 1 1 1 C27 ? bmse000226 2 20 1 ? ? 72.674 ? ? ? 1 1 1 1 C22 ? bmse000226 2 20 1 ? ? 72.674 ? ? ? 1 1 1 1 C23 ? bmse000226 2 20 1 ? ? 72.674 ? ? ? 1 1 1 1 C25 ? bmse000226 2 20 1 ? ? 72.674 ? ? ? 1 1 1 1 C26 ? bmse000226 2 20 1 ? ? 72.674 ? ? ? 1 1 1 1 C27 ? bmse000226 2 21 1 ? ? 72.020 ? ? ? 1 1 1 1 C22 ? bmse000226 2 21 1 ? ? 72.020 ? ? ? 1 1 1 1 C23 ? bmse000226 2 21 1 ? ? 72.020 ? ? ? 1 1 1 1 C25 ? bmse000226 2 21 1 ? ? 72.020 ? ? ? 1 1 1 1 C26 ? bmse000226 2 21 1 ? ? 72.020 ? ? ? 1 1 1 1 C27 ? bmse000226 2 22 1 ? ? 70.552 ? ? ? 1 1 1 1 C7 ? bmse000226 2 22 1 ? ? 70.552 ? ? ? 1 1 1 1 C9 ? bmse000226 2 23 1 ? ? 67.838 ? ? ? 1 1 1 1 C7 ? bmse000226 2 23 1 ? ? 67.838 ? ? ? 1 1 1 1 C9 ? bmse000226 2 24 1 ? ? 49.830 ? ? ? 1 1 1 1 C8 ? bmse000226 2 25 1 ? ? 23.450 ? ? ? 1 1 1 1 C1 ? bmse000226 2 25 1 ? ? 23.450 ? ? ? 1 1 1 1 C2 ? bmse000226 2 26 1 ? ? 21.306 ? ? ? 1 1 1 1 C1 ? bmse000226 2 26 1 ? ? 21.306 ? ? ? 1 1 1 1 C2 ? bmse000226 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 bmse000226 _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" ? 18115.9420289855 ? ? bmse000226 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 2 $software_2 ? ? bmse000226 3 3 $software_3 ? ? bmse000226 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000226 3 2 ? ? bmse000226 3 3 ? ? bmse000226 3 4 ? ? bmse000226 3 5 ? ? bmse000226 3 6 ? ? bmse000226 3 7 ? ? bmse000226 3 8 ? ? bmse000226 3 9 ? ? bmse000226 3 10 ? ? bmse000226 3 11 ? ? bmse000226 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 1 155.046 ? ? ? ? bmse000226 3 2 1 141.835 ? ? ? ? bmse000226 3 3 1 133.118 ? ? ? ? bmse000226 3 4 1 119.141 ? ? ? ? bmse000226 3 5 1 89.830 ? ? ? ? bmse000226 3 6 1 86.169 ? ? ? ? bmse000226 3 7 1 77.590 ? ? ? ? bmse000226 3 8 1 75.192 ? ? ? ? bmse000226 3 9 1 73.821 ? ? ? ? bmse000226 3 10 1 72.675 ? ? ? ? bmse000226 3 11 1 72.023 ? ? ? ? bmse000226 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 ? ? 155.046 ? ? ? 1 1 1 1 C5 ? bmse000226 3 2 1 ? ? 141.835 ? ? ? 1 1 1 1 C6 ? bmse000226 3 3 1 ? ? 133.118 ? ? ? 1 1 1 1 C4 ? bmse000226 3 4 1 ? ? 119.141 ? ? ? 1 1 1 1 C3 ? bmse000226 3 5 1 ? ? 89.830 ? ? ? 1 1 1 1 C24 ? bmse000226 3 6 1 ? ? 86.169 ? ? ? 1 1 1 1 C21 ? bmse000226 3 7 1 ? ? 77.590 ? ? ? 1 1 1 1 C22 ? bmse000226 3 7 1 ? ? 77.590 ? ? ? 1 1 1 1 C23 ? bmse000226 3 7 1 ? ? 77.590 ? ? ? 1 1 1 1 C25 ? bmse000226 3 7 1 ? ? 77.590 ? ? ? 1 1 1 1 C26 ? bmse000226 3 7 1 ? ? 77.590 ? ? ? 1 1 1 1 C27 ? bmse000226 3 8 1 ? ? 75.192 ? ? ? 1 1 1 1 C22 ? bmse000226 3 8 1 ? ? 75.192 ? ? ? 1 1 1 1 C23 ? bmse000226 3 8 1 ? ? 75.192 ? ? ? 1 1 1 1 C25 ? bmse000226 3 8 1 ? ? 75.192 ? ? ? 1 1 1 1 C26 ? bmse000226 3 8 1 ? ? 75.192 ? ? ? 1 1 1 1 C27 ? bmse000226 3 9 1 ? ? 73.821 ? ? ? 1 1 1 1 C22 ? bmse000226 3 9 1 ? ? 73.821 ? ? ? 1 1 1 1 C23 ? bmse000226 3 9 1 ? ? 73.821 ? ? ? 1 1 1 1 C25 ? bmse000226 3 9 1 ? ? 73.821 ? ? ? 1 1 1 1 C26 ? bmse000226 3 9 1 ? ? 73.821 ? ? ? 1 1 1 1 C27 ? bmse000226 3 10 1 ? ? 72.675 ? ? ? 1 1 1 1 C22 ? bmse000226 3 10 1 ? ? 72.675 ? ? ? 1 1 1 1 C23 ? bmse000226 3 10 1 ? ? 72.675 ? ? ? 1 1 1 1 C25 ? bmse000226 3 10 1 ? ? 72.675 ? ? ? 1 1 1 1 C26 ? bmse000226 3 10 1 ? ? 72.675 ? ? ? 1 1 1 1 C27 ? bmse000226 3 11 1 ? ? 72.023 ? ? ? 1 1 1 1 C22 ? bmse000226 3 11 1 ? ? 72.023 ? ? ? 1 1 1 1 C23 ? bmse000226 3 11 1 ? ? 72.023 ? ? ? 1 1 1 1 C25 ? bmse000226 3 11 1 ? ? 72.023 ? ? ? 1 1 1 1 C26 ? bmse000226 3 11 1 ? ? 72.023 ? ? ? 1 1 1 1 C27 ? bmse000226 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 bmse000226 _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" ? 18115.9420289855 ? ? bmse000226 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 2 $software_2 ? ? bmse000226 4 3 $software_3 ? ? bmse000226 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000226 4 2 ? ? bmse000226 4 3 ? ? bmse000226 4 4 ? ? bmse000226 4 5 ? ? bmse000226 4 6 ? ? bmse000226 4 7 ? ? bmse000226 4 8 ? ? bmse000226 4 9 ? ? bmse000226 4 10 ? ? bmse000226 4 11 ? ? bmse000226 4 12 ? ? bmse000226 4 13 ? ? bmse000226 4 14 ? ? bmse000226 4 15 ? ? bmse000226 4 16 ? ? bmse000226 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 1 155.057 ? positive ? ? bmse000226 4 2 1 141.835 ? positive ? ? bmse000226 4 3 1 133.121 ? positive ? ? bmse000226 4 4 1 119.142 ? positive ? ? bmse000226 4 5 1 89.830 ? positive ? ? bmse000226 4 6 1 86.170 ? positive ? ? bmse000226 4 7 1 77.590 ? positive ? ? bmse000226 4 8 1 75.189 ? positive ? ? bmse000226 4 9 1 73.891 ? positive ? ? bmse000226 4 10 1 72.674 ? positive ? ? bmse000226 4 11 1 72.023 ? positive ? ? bmse000226 4 12 1 70.495 ? negative ? ? bmse000226 4 13 1 67.847 ? negative ? ? bmse000226 4 14 1 49.834 ? negative ? ? bmse000226 4 15 1 23.453 ? positive ? ? bmse000226 4 16 1 21.305 ? positive ? ? bmse000226 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 ? ? 155.057 ? ? ? 1 1 1 1 C5 ? bmse000226 4 2 1 ? ? 141.835 ? ? ? 1 1 1 1 C6 ? bmse000226 4 3 1 ? ? 133.121 ? ? ? 1 1 1 1 C4 ? bmse000226 4 4 1 ? ? 119.142 ? ? ? 1 1 1 1 C3 ? bmse000226 4 5 1 ? ? 89.830 ? ? ? 1 1 1 1 C24 ? bmse000226 4 6 1 ? ? 86.170 ? ? ? 1 1 1 1 C21 ? bmse000226 4 7 1 ? ? 77.590 ? ? ? 1 1 1 1 C22 ? bmse000226 4 7 1 ? ? 77.590 ? ? ? 1 1 1 1 C23 ? bmse000226 4 7 1 ? ? 77.590 ? ? ? 1 1 1 1 C25 ? bmse000226 4 7 1 ? ? 77.590 ? ? ? 1 1 1 1 C26 ? bmse000226 4 7 1 ? ? 77.590 ? ? ? 1 1 1 1 C27 ? bmse000226 4 8 1 ? ? 75.189 ? ? ? 1 1 1 1 C22 ? bmse000226 4 8 1 ? ? 75.189 ? ? ? 1 1 1 1 C23 ? bmse000226 4 8 1 ? ? 75.189 ? ? ? 1 1 1 1 C25 ? bmse000226 4 8 1 ? ? 75.189 ? ? ? 1 1 1 1 C26 ? bmse000226 4 8 1 ? ? 75.189 ? ? ? 1 1 1 1 C27 ? bmse000226 4 9 1 ? ? 73.891 ? ? ? 1 1 1 1 C22 ? bmse000226 4 9 1 ? ? 73.891 ? ? ? 1 1 1 1 C23 ? bmse000226 4 9 1 ? ? 73.891 ? ? ? 1 1 1 1 C25 ? bmse000226 4 9 1 ? ? 73.891 ? ? ? 1 1 1 1 C26 ? bmse000226 4 9 1 ? ? 73.891 ? ? ? 1 1 1 1 C27 ? bmse000226 4 10 1 ? ? 72.674 ? ? ? 1 1 1 1 C22 ? bmse000226 4 10 1 ? ? 72.674 ? ? ? 1 1 1 1 C23 ? bmse000226 4 10 1 ? ? 72.674 ? ? ? 1 1 1 1 C25 ? bmse000226 4 10 1 ? ? 72.674 ? ? ? 1 1 1 1 C26 ? bmse000226 4 10 1 ? ? 72.674 ? ? ? 1 1 1 1 C27 ? bmse000226 4 11 1 ? ? 72.023 ? ? ? 1 1 1 1 C22 ? bmse000226 4 11 1 ? ? 72.023 ? ? ? 1 1 1 1 C23 ? bmse000226 4 11 1 ? ? 72.023 ? ? ? 1 1 1 1 C25 ? bmse000226 4 11 1 ? ? 72.023 ? ? ? 1 1 1 1 C26 ? bmse000226 4 11 1 ? ? 72.023 ? ? ? 1 1 1 1 C27 ? bmse000226 4 12 1 ? ? 70.495 ? ? ? 1 1 1 1 C7 ? bmse000226 4 12 1 ? ? 70.495 ? ? ? 1 1 1 1 C9 ? bmse000226 4 13 1 ? ? 67.847 ? ? ? 1 1 1 1 C7 ? bmse000226 4 13 1 ? ? 67.847 ? ? ? 1 1 1 1 C9 ? bmse000226 4 14 1 ? ? 49.834 ? ? ? 1 1 1 1 C8 ? bmse000226 4 15 1 ? ? 23.453 ? ? ? 1 1 1 1 C1 ? bmse000226 4 15 1 ? ? 23.453 ? ? ? 1 1 1 1 C2 ? bmse000226 4 16 1 ? ? 21.305 ? ? ? 1 1 1 1 C1 ? bmse000226 4 16 1 ? ? 21.305 ? ? ? 1 1 1 1 C2 ? bmse000226 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000226 _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" ? 4807.69230769231 ? ? bmse000226 5 2 C 13 "Full C" ? 15191.7964299278 ? ? bmse000226 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 ? ? bmse000226 5 3 $software_3 ? ? bmse000226 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000226 5 2 ? ? bmse000226 5 3 ? ? bmse000226 5 4 ? ? bmse000226 5 5 ? ? bmse000226 5 6 ? ? bmse000226 5 7 ? ? bmse000226 5 8 ? ? bmse000226 5 9 ? ? bmse000226 5 10 ? ? bmse000226 5 11 ? ? bmse000226 5 12 ? ? bmse000226 5 13 ? ? bmse000226 5 14 ? ? bmse000226 5 15 ? ? bmse000226 5 16 ? ? bmse000226 5 17 ? ? bmse000226 5 18 ? ? bmse000226 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 7.845 ? ? ? 1JCH bmse000226 5 1 2 155.053 ? ? ? 1JCH bmse000226 5 2 1 8.305 ? ? ? 1JCH bmse000226 5 2 2 141.895 ? ? ? 1JCH bmse000226 5 3 1 7.624 ? ? ? 1JCH bmse000226 5 3 2 133.122 ? ? ? 1JCH bmse000226 5 4 1 7.542 ? ? ? 1JCH bmse000226 5 4 2 119.141 ? ? ? 1JCH bmse000226 5 5 1 5.833 ? ? ? 1JCH bmse000226 5 5 2 89.850 ? ? ? 1JCH bmse000226 5 6 1 4.361 ? ? ? 1JCH bmse000226 5 6 2 86.170 ? ? ? 1JCH bmse000226 5 7 1 4.508 ? ? ? 1JCH bmse000226 5 7 2 77.583 ? ? ? 1JCH bmse000226 5 8 1 3.894 ? ? ? 1JCH bmse000226 5 8 2 75.106 ? ? ? 1JCH bmse000226 5 9 1 4.047 ? ? ? 1JCH bmse000226 5 9 2 73.813 ? ? ? 1JCH bmse000226 5 10 1 4.471 ? ? ? 1JCH bmse000226 5 10 2 72.602 ? ? ? 1JCH bmse000226 5 11 1 4.343 ? ? ? 1JCH bmse000226 5 11 2 71.969 ? ? ? 1JCH bmse000226 5 12 1 4.311 ? ? ? 1JCH bmse000226 5 12 2 70.510 ? ? ? 1JCH bmse000226 5 13 1 4.056 ? ? ? 1JCH bmse000226 5 13 2 70.483 ? ? ? 1JCH bmse000226 5 14 1 4.299 ? ? ? 1JCH bmse000226 5 14 2 67.786 ? ? ? 1JCH bmse000226 5 15 1 4.896 ? ? ? 1JCH bmse000226 5 15 2 49.875 ? ? ? 1JCH bmse000226 5 16 1 4.388 ? ? ? 1JCH bmse000226 5 16 2 49.872 ? ? ? 1JCH bmse000226 5 17 1 2.403 ? ? ? 1JCH bmse000226 5 17 2 23.451 ? ? ? 1JCH bmse000226 5 18 1 2.333 ? ? ? 1JCH bmse000226 5 18 2 21.260 ? ? ? 1JCH bmse000226 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 ? ? 7.845 ? ? ? 1 1 1 1 H62 ? bmse000226 5 1 2 ? ? 155.053 ? ? ? 1 1 1 1 C5 ? bmse000226 5 2 1 ? ? 8.305 ? ? ? 1 1 1 1 H63 ? bmse000226 5 2 2 ? ? 141.895 ? ? ? 1 1 1 1 C6 ? bmse000226 5 3 1 ? ? 7.624 ? ? ? 1 1 1 1 H61 ? bmse000226 5 3 2 ? ? 133.122 ? ? ? 1 1 1 1 C4 ? bmse000226 5 4 1 ? ? 7.542 ? ? ? 1 1 1 1 H60 ? bmse000226 5 4 2 ? ? 119.141 ? ? ? 1 1 1 1 C3 ? bmse000226 5 5 1 ? ? 5.833 ? ? ? 1 1 1 1 H73 ? bmse000226 5 5 2 ? ? 89.850 ? ? ? 1 1 1 1 C24 ? bmse000226 5 6 1 ? ? 4.361 ? ? ? 1 1 1 1 H70 ? bmse000226 5 6 2 ? ? 86.170 ? ? ? 1 1 1 1 C21 ? bmse000226 5 7 1 ? ? 4.508 ? ? ? 1 1 1 1 H71 ? bmse000226 5 7 1 ? ? 4.508 ? ? ? 1 1 1 1 H72 ? bmse000226 5 7 1 ? ? 4.508 ? ? ? 1 1 1 1 H74 ? bmse000226 5 7 1 ? ? 4.508 ? ? ? 1 1 1 1 H75 ? bmse000226 5 7 1 ? ? 4.508 ? ? ? 1 1 1 1 H76 ? bmse000226 5 7 2 ? ? 77.583 ? ? ? 1 1 1 1 C22 ? bmse000226 5 7 2 ? ? 77.583 ? ? ? 1 1 1 1 C23 ? bmse000226 5 7 2 ? ? 77.583 ? ? ? 1 1 1 1 C25 ? bmse000226 5 7 2 ? ? 77.583 ? ? ? 1 1 1 1 C26 ? bmse000226 5 7 2 ? ? 77.583 ? ? ? 1 1 1 1 C27 ? bmse000226 5 8 1 ? ? 3.894 ? ? ? 1 1 1 1 H71 ? bmse000226 5 8 1 ? ? 3.894 ? ? ? 1 1 1 1 H72 ? bmse000226 5 8 1 ? ? 3.894 ? ? ? 1 1 1 1 H74 ? bmse000226 5 8 1 ? ? 3.894 ? ? ? 1 1 1 1 H75 ? bmse000226 5 8 1 ? ? 3.894 ? ? ? 1 1 1 1 H76 ? bmse000226 5 8 2 ? ? 75.106 ? ? ? 1 1 1 1 C22 ? bmse000226 5 8 2 ? ? 75.106 ? ? ? 1 1 1 1 C23 ? bmse000226 5 8 2 ? ? 75.106 ? ? ? 1 1 1 1 C25 ? bmse000226 5 8 2 ? ? 75.106 ? ? ? 1 1 1 1 C26 ? bmse000226 5 8 2 ? ? 75.106 ? ? ? 1 1 1 1 C27 ? bmse000226 5 9 1 ? ? 4.047 ? ? ? 1 1 1 1 H71 ? bmse000226 5 9 1 ? ? 4.047 ? ? ? 1 1 1 1 H72 ? bmse000226 5 9 1 ? ? 4.047 ? ? ? 1 1 1 1 H74 ? bmse000226 5 9 1 ? ? 4.047 ? ? ? 1 1 1 1 H75 ? bmse000226 5 9 1 ? ? 4.047 ? ? ? 1 1 1 1 H76 ? bmse000226 5 9 2 ? ? 73.813 ? ? ? 1 1 1 1 C22 ? bmse000226 5 9 2 ? ? 73.813 ? ? ? 1 1 1 1 C23 ? bmse000226 5 9 2 ? ? 73.813 ? ? ? 1 1 1 1 C25 ? bmse000226 5 9 2 ? ? 73.813 ? ? ? 1 1 1 1 C26 ? bmse000226 5 9 2 ? ? 73.813 ? ? ? 1 1 1 1 C27 ? bmse000226 5 10 1 ? ? 4.471 ? ? ? 1 1 1 1 H71 ? bmse000226 5 10 1 ? ? 4.471 ? ? ? 1 1 1 1 H72 ? bmse000226 5 10 1 ? ? 4.471 ? ? ? 1 1 1 1 H74 ? bmse000226 5 10 1 ? ? 4.471 ? ? ? 1 1 1 1 H75 ? bmse000226 5 10 1 ? ? 4.471 ? ? ? 1 1 1 1 H76 ? bmse000226 5 10 2 ? ? 72.602 ? ? ? 1 1 1 1 C22 ? bmse000226 5 10 2 ? ? 72.602 ? ? ? 1 1 1 1 C23 ? bmse000226 5 10 2 ? ? 72.602 ? ? ? 1 1 1 1 C25 ? bmse000226 5 10 2 ? ? 72.602 ? ? ? 1 1 1 1 C26 ? bmse000226 5 10 2 ? ? 72.602 ? ? ? 1 1 1 1 C27 ? bmse000226 5 11 1 ? ? 4.343 ? ? ? 1 1 1 1 H71 ? bmse000226 5 11 1 ? ? 4.343 ? ? ? 1 1 1 1 H72 ? bmse000226 5 11 1 ? ? 4.343 ? ? ? 1 1 1 1 H74 ? bmse000226 5 11 1 ? ? 4.343 ? ? ? 1 1 1 1 H75 ? bmse000226 5 11 1 ? ? 4.343 ? ? ? 1 1 1 1 H76 ? bmse000226 5 11 2 ? ? 71.969 ? ? ? 1 1 1 1 C22 ? bmse000226 5 11 2 ? ? 71.969 ? ? ? 1 1 1 1 C23 ? bmse000226 5 11 2 ? ? 71.969 ? ? ? 1 1 1 1 C25 ? bmse000226 5 11 2 ? ? 71.969 ? ? ? 1 1 1 1 C26 ? bmse000226 5 11 2 ? ? 71.969 ? ? ? 1 1 1 1 C27 ? bmse000226 5 12 1 ? ? 4.311 ? ? ? 1 1 1 1 H64 ? bmse000226 5 12 1 ? ? 4.311 ? ? ? 1 1 1 1 H65 ? bmse000226 5 12 1 ? ? 4.311 ? ? ? 1 1 1 1 H68 ? bmse000226 5 12 1 ? ? 4.311 ? ? ? 1 1 1 1 H69 ? bmse000226 5 12 2 ? ? 70.510 ? ? ? 1 1 1 1 C7 ? bmse000226 5 12 2 ? ? 70.510 ? ? ? 1 1 1 1 C9 ? bmse000226 5 13 1 ? ? 4.056 ? ? ? 1 1 1 1 H64 ? bmse000226 5 13 1 ? ? 4.056 ? ? ? 1 1 1 1 H65 ? bmse000226 5 13 1 ? ? 4.056 ? ? ? 1 1 1 1 H68 ? bmse000226 5 13 1 ? ? 4.056 ? ? ? 1 1 1 1 H69 ? bmse000226 5 13 2 ? ? 70.483 ? ? ? 1 1 1 1 C7 ? bmse000226 5 13 2 ? ? 70.483 ? ? ? 1 1 1 1 C9 ? bmse000226 5 14 1 ? ? 4.299 ? ? ? 1 1 1 1 H64 ? bmse000226 5 14 1 ? ? 4.299 ? ? ? 1 1 1 1 H65 ? bmse000226 5 14 1 ? ? 4.299 ? ? ? 1 1 1 1 H68 ? bmse000226 5 14 1 ? ? 4.299 ? ? ? 1 1 1 1 H69 ? bmse000226 5 14 2 ? ? 67.786 ? ? ? 1 1 1 1 C7 ? bmse000226 5 14 2 ? ? 67.786 ? ? ? 1 1 1 1 C9 ? bmse000226 5 15 1 ? ? 4.896 ? ? ? 1 1 1 1 H66 ? bmse000226 5 15 1 ? ? 4.896 ? ? ? 1 1 1 1 H67 ? bmse000226 5 15 2 ? ? 49.875 ? ? ? 1 1 1 1 C8 ? bmse000226 5 16 1 ? ? 4.388 ? ? ? 1 1 1 1 H66 ? bmse000226 5 16 1 ? ? 4.388 ? ? ? 1 1 1 1 H67 ? bmse000226 5 16 2 ? ? 49.872 ? ? ? 1 1 1 1 C8 ? bmse000226 5 17 1 ? ? 2.403 ? ? ? 1 1 1 1 H54 ? bmse000226 5 17 1 ? ? 2.403 ? ? ? 1 1 1 1 H55 ? bmse000226 5 17 1 ? ? 2.403 ? ? ? 1 1 1 1 H56 ? bmse000226 5 17 1 ? ? 2.403 ? ? ? 1 1 1 1 H57 ? bmse000226 5 17 1 ? ? 2.403 ? ? ? 1 1 1 1 H58 ? bmse000226 5 17 1 ? ? 2.403 ? ? ? 1 1 1 1 H59 ? bmse000226 5 17 2 ? ? 23.451 ? ? ? 1 1 1 1 C1 ? bmse000226 5 17 2 ? ? 23.451 ? ? ? 1 1 1 1 C2 ? bmse000226 5 18 1 ? ? 2.333 ? ? ? 1 1 1 1 H54 ? bmse000226 5 18 1 ? ? 2.333 ? ? ? 1 1 1 1 H55 ? bmse000226 5 18 1 ? ? 2.333 ? ? ? 1 1 1 1 H56 ? bmse000226 5 18 1 ? ? 2.333 ? ? ? 1 1 1 1 H57 ? bmse000226 5 18 1 ? ? 2.333 ? ? ? 1 1 1 1 H58 ? bmse000226 5 18 1 ? ? 2.333 ? ? ? 1 1 1 1 H59 ? bmse000226 5 18 2 ? ? 21.260 ? ? ? 1 1 1 1 C1 ? bmse000226 5 18 2 ? ? 21.260 ? ? ? 1 1 1 1 C2 ? bmse000226 5 stop_ save_