data_bmse000226 ####################### # Entry information # ####################### 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.DOI 10.13018/BMSE000226 _Entry.BMRB_internal_directory_name FAD loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _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 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000226 3 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000226 4 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000226 5 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000226 6 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000226 7 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000226 8 2010-10-08 2006-02-23 update BMRB 'Removed empty loops for database compliance' bmse000226 9 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000226 10 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000226 11 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000226 12 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000226 13 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000226 14 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000226 15 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000226 16 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000226 17 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000226 18 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85165037 to database loop' bmse000226 19 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000226 20 2012-11-02 2006-02-23 update BMRB 'removed existing spectral peaks' bmse000226 21 2012-11-02 2006-02-23 update BMRB 'Updating assignments with fixed assignment file' bmse000226 22 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000226 23 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000226 stop_ save_ ############### # Citations # ############### 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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. 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_ ############################################# # Molecular system (assembly) description # ############################################# 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.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 FAD 1 $FAD yes native no no bmse000226 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FAD _Entity.Sf_category entity _Entity.Sf_framecode FAD _Entity.Entry_ID bmse000226 _Entity.ID 1 _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_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 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.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $FAD n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000226 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 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.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $FAD 'chemical synthesis' bmse000226 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000226 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name FAD _Chem_comp.Type non-polymer _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.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 bmse000226.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000226.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID "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_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/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 ; INCHI na na bmse000226 1 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 INCHI ALATIS 3.003 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.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C 7.9537 -7.5484 1 bmse000226 1 C2 C 7.9537 -5.5001 2 bmse000226 1 C3 C 9.7238 -7.5589 3 bmse000226 1 C4 C 9.7238 -5.4896 4 bmse000226 1 C8 C 2.1028 5.6195 5 bmse000226 1 C9 C 5.2960 6.4522 6 bmse000226 1 C7 C 7.1537 2.9757 7 bmse000226 1 C5 C 11.4838 -4.5243 8 bmse000226 1 C6 C 9.7517 -1.5243 9 bmse000226 1 C10 C 8.8177 -7.0451 10 bmse000226 1 C11 C 8.8177 -6.0034 11 bmse000226 1 C12 C 10.6178 -7.0243 12 bmse000226 1 C13 C 10.6178 -6.0243 13 bmse000226 1 C17 C 3.7229 6.7923 14 bmse000226 1 C18 C 12.3498 -7.0243 15 bmse000226 1 C22 C 2.8100 7.2006 16 bmse000226 1 C25 C 13.2437 -7.5589 17 bmse000226 1 C23 C 3.8257 5.7976 18 bmse000226 1 C24 C 12.3498 -6.0243 19 bmse000226 1 C27 C 14.1498 -6.0034 20 bmse000226 1 C16 C 6.2876 3.4757 21 bmse000226 1 C20 C 5.3741 3.0690 22 bmse000226 1 C21 C 4.7050 3.8122 23 bmse000226 1 C26 C 5.2050 4.6782 24 bmse000226 1 C14 C 10.6178 -4.0243 25 bmse000226 1 C15 C 9.7517 -2.5243 26 bmse000226 1 C19 C 10.6178 -3.0243 27 bmse000226 1 N28 N 2.7072 8.1953 28 bmse000226 1 N34 N 14.1498 -7.0451 29 bmse000226 1 N29 N 2.0000 6.6142 30 bmse000226 1 N30 N 3.0156 5.2112 31 bmse000226 1 N31 N 4.6328 7.1927 32 bmse000226 1 N32 N 11.4838 -7.5243 33 bmse000226 1 N33 N 13.2437 -5.4896 34 bmse000226 1 N36 N 4.7982 5.5917 35 bmse000226 1 N35 N 11.4838 -5.5243 36 bmse000226 1 O40 O 5.1662 2.0909 37 bmse000226 1 O41 O 3.7104 3.7076 38 bmse000226 1 O37 O 9.7517 -4.5243 39 bmse000226 1 O38 O 8.8857 -3.0243 40 bmse000226 1 O39 O 11.4838 -2.5243 41 bmse000226 1 O46 O 8.5197 2.3418 42 bmse000226 1 O44 O 7.8857 -0.0243 43 bmse000226 1 O42 O 13.2322 -8.5588 44 bmse000226 1 O43 O 15.0139 -5.5001 45 bmse000226 1 O47 O 7.5197 0.6097 46 bmse000226 1 O45 O 9.8857 -0.0243 47 bmse000226 1 O50 O 6.1831 4.4703 48 bmse000226 1 O49 O 7.1537 1.9757 49 bmse000226 1 O48 O 8.8857 -1.0243 50 bmse000226 1 O51 O 8.8857 0.9757 51 bmse000226 1 P53 P 8.0197 1.4757 52 bmse000226 1 P52 P 8.8857 -0.0243 53 bmse000226 1 H56 H 7.6416 -7.0127 54 bmse000226 1 H55 H 7.4179 -7.8605 55 bmse000226 1 H54 H 8.2657 -8.0841 56 bmse000226 1 H58 H 8.2657 -4.9644 57 bmse000226 1 H59 H 7.4179 -5.1880 58 bmse000226 1 H57 H 7.6416 -6.0358 59 bmse000226 1 H60 H 9.7310 -8.1789 60 bmse000226 1 H61 H 9.7310 -4.8696 61 bmse000226 1 H68 H 1.6006 5.2559 62 bmse000226 1 H69 H 5.9127 6.5159 63 bmse000226 1 H66 H 7.7642 2.8681 64 bmse000226 1 H67 H 7.3657 3.5584 65 bmse000226 1 H62 H 12.0944 -4.6319 66 bmse000226 1 H63 H 11.6958 -3.9416 67 bmse000226 1 H64 H 10.3623 -1.6319 68 bmse000226 1 H65 H 9.9638 -0.9416 69 bmse000226 1 H72 H 6.8076 3.8134 70 bmse000226 1 H74 H 5.8559 2.6788 71 bmse000226 1 H75 H 4.4828 3.2333 72 bmse000226 1 H76 H 4.5858 4.7106 73 bmse000226 1 H70 H 10.0808 -3.7143 74 bmse000226 1 H71 H 9.7517 -3.1443 75 bmse000226 1 H73 H 11.1547 -3.3343 76 bmse000226 1 H77 H 2.1413 8.4484 77 bmse000226 1 H78 H 3.2094 8.5588 78 bmse000226 1 H79 H 14.6856 -7.3571 79 bmse000226 1 H83 H 4.5765 1.8993 80 bmse000226 1 H84 H 3.4583 3.1412 81 bmse000226 1 H80 H 9.2148 -4.2143 82 bmse000226 1 H81 H 8.3488 -2.7143 83 bmse000226 1 H82 H 11.4838 -1.9043 84 bmse000226 1 H86 H 9.1397 2.3418 85 bmse000226 1 H85 H 7.5757 -0.5612 86 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 C8 C5 BMRB bmse000226 1 C9 C6 BMRB bmse000226 1 C7 C7 BMRB bmse000226 1 C5 C8 BMRB bmse000226 1 C6 C9 BMRB bmse000226 1 C10 C10 BMRB bmse000226 1 C11 C11 BMRB bmse000226 1 C12 C12 BMRB bmse000226 1 C13 C13 BMRB bmse000226 1 C17 C14 BMRB bmse000226 1 C18 C15 BMRB bmse000226 1 C22 C16 BMRB bmse000226 1 C25 C17 BMRB bmse000226 1 C23 C18 BMRB bmse000226 1 C24 C19 BMRB bmse000226 1 C27 C20 BMRB bmse000226 1 C16 C21 BMRB bmse000226 1 C20 C22 BMRB bmse000226 1 C21 C23 BMRB bmse000226 1 C26 C24 BMRB bmse000226 1 C14 C25 BMRB bmse000226 1 C15 C26 BMRB bmse000226 1 C19 C27 BMRB bmse000226 1 N28 N28 BMRB bmse000226 1 N34 N29 BMRB bmse000226 1 N29 N30 BMRB bmse000226 1 N30 N31 BMRB bmse000226 1 N31 N32 BMRB bmse000226 1 N32 N33 BMRB bmse000226 1 N33 N34 BMRB bmse000226 1 N36 N35 BMRB bmse000226 1 N35 N36 BMRB bmse000226 1 O40 O37 BMRB bmse000226 1 O41 O38 BMRB bmse000226 1 O37 O39 BMRB bmse000226 1 O38 O40 BMRB bmse000226 1 O39 O41 BMRB bmse000226 1 O46 O42 BMRB bmse000226 1 O44 O43 BMRB bmse000226 1 O42 O44 BMRB bmse000226 1 O43 O45 BMRB bmse000226 1 O47 O46 BMRB bmse000226 1 O45 O47 BMRB bmse000226 1 O50 O48 BMRB bmse000226 1 O49 O49 BMRB bmse000226 1 O48 O50 BMRB bmse000226 1 O51 O51 BMRB bmse000226 1 P53 P52 BMRB bmse000226 1 P52 P53 BMRB bmse000226 1 H56 H54 BMRB bmse000226 1 H55 H55 BMRB bmse000226 1 H54 H56 BMRB bmse000226 1 H58 H57 BMRB bmse000226 1 H59 H58 BMRB bmse000226 1 H57 H59 BMRB bmse000226 1 H60 H60 BMRB bmse000226 1 H61 H61 BMRB bmse000226 1 H68 H62 BMRB bmse000226 1 H69 H63 BMRB bmse000226 1 H66 H64 BMRB bmse000226 1 H67 H65 BMRB bmse000226 1 H62 H66 BMRB bmse000226 1 H63 H67 BMRB bmse000226 1 H64 H68 BMRB bmse000226 1 H65 H69 BMRB bmse000226 1 H72 H70 BMRB bmse000226 1 H74 H71 BMRB bmse000226 1 H75 H72 BMRB bmse000226 1 H76 H73 BMRB bmse000226 1 H70 H74 BMRB bmse000226 1 H71 H75 BMRB bmse000226 1 H73 H76 BMRB bmse000226 1 H77 H77 BMRB bmse000226 1 H78 H78 BMRB bmse000226 1 H79 H79 BMRB bmse000226 1 H83 H80 BMRB bmse000226 1 H84 H81 BMRB bmse000226 1 H80 H82 BMRB bmse000226 1 H81 H83 BMRB bmse000226 1 H82 H84 BMRB bmse000226 1 H86 H85 BMRB bmse000226 1 H85 H86 BMRB bmse000226 1 C1 C1 ALATIS bmse000226 1 C2 C2 ALATIS bmse000226 1 C3 C3 ALATIS bmse000226 1 C4 C4 ALATIS bmse000226 1 C8 C8 ALATIS bmse000226 1 C9 C9 ALATIS bmse000226 1 C7 C7 ALATIS bmse000226 1 C5 C5 ALATIS bmse000226 1 C6 C6 ALATIS bmse000226 1 C10 C10 ALATIS bmse000226 1 C11 C11 ALATIS bmse000226 1 C12 C12 ALATIS bmse000226 1 C13 C13 ALATIS bmse000226 1 C17 C17 ALATIS bmse000226 1 C18 C18 ALATIS bmse000226 1 C22 C22 ALATIS bmse000226 1 C25 C25 ALATIS bmse000226 1 C23 C23 ALATIS bmse000226 1 C24 C24 ALATIS bmse000226 1 C27 C27 ALATIS bmse000226 1 C16 C16 ALATIS bmse000226 1 C20 C20 ALATIS bmse000226 1 C21 C21 ALATIS bmse000226 1 C26 C26 ALATIS bmse000226 1 C14 C14 ALATIS bmse000226 1 C15 C15 ALATIS bmse000226 1 C19 C19 ALATIS bmse000226 1 N28 N28 ALATIS bmse000226 1 N34 N34 ALATIS bmse000226 1 N29 N29 ALATIS bmse000226 1 N30 N30 ALATIS bmse000226 1 N31 N31 ALATIS bmse000226 1 N32 N32 ALATIS bmse000226 1 N33 N33 ALATIS bmse000226 1 N36 N36 ALATIS bmse000226 1 N35 N35 ALATIS bmse000226 1 O40 O40 ALATIS bmse000226 1 O41 O41 ALATIS bmse000226 1 O37 O37 ALATIS bmse000226 1 O38 O38 ALATIS bmse000226 1 O39 O39 ALATIS bmse000226 1 O46 O46 ALATIS bmse000226 1 O44 O44 ALATIS bmse000226 1 O42 O42 ALATIS bmse000226 1 O43 O43 ALATIS bmse000226 1 O47 O47 ALATIS bmse000226 1 O45 O45 ALATIS bmse000226 1 O50 O50 ALATIS bmse000226 1 O49 O49 ALATIS bmse000226 1 O48 O48 ALATIS bmse000226 1 O51 O51 ALATIS bmse000226 1 P53 P53 ALATIS bmse000226 1 P52 P52 ALATIS bmse000226 1 H56 H56 ALATIS bmse000226 1 H55 H55 ALATIS bmse000226 1 H54 H54 ALATIS bmse000226 1 H58 H58 ALATIS bmse000226 1 H59 H59 ALATIS bmse000226 1 H57 H57 ALATIS bmse000226 1 H60 H60 ALATIS bmse000226 1 H61 H61 ALATIS bmse000226 1 H68 H68 ALATIS bmse000226 1 H69 H69 ALATIS bmse000226 1 H66 H66 ALATIS bmse000226 1 H67 H67 ALATIS bmse000226 1 H62 H62 ALATIS bmse000226 1 H63 H63 ALATIS bmse000226 1 H64 H64 ALATIS bmse000226 1 H65 H65 ALATIS bmse000226 1 H72 H72 ALATIS bmse000226 1 H74 H74 ALATIS bmse000226 1 H75 H75 ALATIS bmse000226 1 H76 H76 ALATIS bmse000226 1 H70 H70 ALATIS bmse000226 1 H71 H71 ALATIS bmse000226 1 H73 H73 ALATIS bmse000226 1 H77 H77 ALATIS bmse000226 1 H78 H78 ALATIS bmse000226 1 H79 H79 ALATIS bmse000226 1 H83 H83 ALATIS bmse000226 1 H84 H84 ALATIS bmse000226 1 H80 H80 ALATIS bmse000226 1 H81 H81 ALATIS bmse000226 1 H82 H82 ALATIS bmse000226 1 H86 H86 ALATIS bmse000226 1 H85 H85 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C10 bmse000226 1 2 covalent SING C1 H56 bmse000226 1 3 covalent SING C1 H55 bmse000226 1 4 covalent SING C1 H54 bmse000226 1 5 covalent SING C2 C11 bmse000226 1 6 covalent SING C2 H58 bmse000226 1 7 covalent SING C2 H59 bmse000226 1 8 covalent SING C2 H57 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 C8 N29 bmse000226 1 16 covalent SING C8 N30 bmse000226 1 17 covalent SING C8 H68 bmse000226 1 18 covalent DOUB C9 N31 bmse000226 1 19 covalent SING C9 N36 bmse000226 1 20 covalent SING C9 H69 bmse000226 1 21 covalent SING C16 C7 bmse000226 1 22 covalent SING C7 O49 bmse000226 1 23 covalent SING C7 H66 bmse000226 1 24 covalent SING C7 H67 bmse000226 1 25 covalent SING C5 C14 bmse000226 1 26 covalent SING C5 N35 bmse000226 1 27 covalent SING C5 H62 bmse000226 1 28 covalent SING C5 H63 bmse000226 1 29 covalent SING C6 C15 bmse000226 1 30 covalent SING C6 O48 bmse000226 1 31 covalent SING C6 H64 bmse000226 1 32 covalent SING C6 H65 bmse000226 1 33 covalent SING C10 C11 bmse000226 1 34 covalent DOUB C12 C13 bmse000226 1 35 covalent SING C12 N32 bmse000226 1 36 covalent SING C13 N35 bmse000226 1 37 covalent DOUB C17 C22 bmse000226 1 38 covalent SING C17 C23 bmse000226 1 39 covalent SING C17 N31 bmse000226 1 40 covalent SING C18 C25 bmse000226 1 41 covalent SING C18 C24 bmse000226 1 42 covalent DOUB C18 N32 bmse000226 1 43 covalent SING C22 N28 bmse000226 1 44 covalent SING C22 N29 bmse000226 1 45 covalent SING C25 N34 bmse000226 1 46 covalent DOUB C25 O42 bmse000226 1 47 covalent DOUB C23 N30 bmse000226 1 48 covalent SING C23 N36 bmse000226 1 49 covalent DOUB C24 N33 bmse000226 1 50 covalent SING C24 N35 bmse000226 1 51 covalent SING C27 N34 bmse000226 1 52 covalent SING C27 N33 bmse000226 1 53 covalent DOUB C27 O43 bmse000226 1 54 covalent SING C16 C20 bmse000226 1 55 covalent SING C16 O50 bmse000226 1 56 covalent SING C16 H72 bmse000226 1 57 covalent SING C20 C21 bmse000226 1 58 covalent SING C20 O40 bmse000226 1 59 covalent SING C20 H74 bmse000226 1 60 covalent SING C21 C26 bmse000226 1 61 covalent SING C21 O41 bmse000226 1 62 covalent SING C21 H75 bmse000226 1 63 covalent SING C26 N36 bmse000226 1 64 covalent SING C26 O50 bmse000226 1 65 covalent SING C26 H76 bmse000226 1 66 covalent SING C14 C19 bmse000226 1 67 covalent SING C14 O37 bmse000226 1 68 covalent SING C14 H70 bmse000226 1 69 covalent SING C15 C19 bmse000226 1 70 covalent SING C15 O38 bmse000226 1 71 covalent SING C15 H71 bmse000226 1 72 covalent SING C19 O39 bmse000226 1 73 covalent SING C19 H73 bmse000226 1 74 covalent SING N28 H77 bmse000226 1 75 covalent SING N28 H78 bmse000226 1 76 covalent SING N34 H79 bmse000226 1 77 covalent SING O40 H83 bmse000226 1 78 covalent SING O41 H84 bmse000226 1 79 covalent SING O37 H80 bmse000226 1 80 covalent SING O38 H81 bmse000226 1 81 covalent SING O39 H82 bmse000226 1 82 covalent SING O46 P53 bmse000226 1 83 covalent SING O46 H86 bmse000226 1 84 covalent SING O44 P52 bmse000226 1 85 covalent SING O44 H85 bmse000226 1 86 covalent DOUB O47 P53 bmse000226 1 87 covalent DOUB O45 P52 bmse000226 1 88 covalent SING O49 P53 bmse000226 1 89 covalent SING O48 P52 bmse000226 1 90 covalent SING O51 P53 bmse000226 1 91 covalent SING O51 P52 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000226 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000226 1 temperature 298 K bmse000226 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000226 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' 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 loop_ _Vendor.Name _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 loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## 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_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000226 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_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.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000226 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000226 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000226 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000226 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000226 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000226 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000226 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000226 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000226 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000226 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000226 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000226 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000226 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000226 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000226 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000226 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000226 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000226 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000226 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 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 # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 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 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.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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 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 C8 C 13 155.040 1 C5 bmse000226 1 8 1 1 1 C9 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 C5 C 13 49.830 1 C8 bmse000226 1 12 1 1 1 C6 C 13 70.552 4 C9 bmse000226 1 13 1 1 1 C6 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 C17 C 13 164.069 4 C14 bmse000226 1 51 1 1 1 C17 C 13 160.464 4 C14 bmse000226 1 52 1 1 1 C17 C 13 157.401 4 C14 bmse000226 1 53 1 1 1 C17 C 13 153.202 4 C14 bmse000226 1 54 1 1 1 C17 C 13 150.751 4 C14 bmse000226 1 55 1 1 1 C17 C 13 137.302 4 C14 bmse000226 1 56 1 1 1 C17 C 13 136.720 4 C14 bmse000226 1 57 1 1 1 C17 C 13 134.113 4 C14 bmse000226 1 58 1 1 1 C17 C 13 120.401 4 C14 bmse000226 1 59 1 1 1 C18 C 13 164.069 4 C15 bmse000226 1 60 1 1 1 C18 C 13 160.464 4 C15 bmse000226 1 61 1 1 1 C18 C 13 157.401 4 C15 bmse000226 1 62 1 1 1 C18 C 13 153.202 4 C15 bmse000226 1 63 1 1 1 C18 C 13 150.751 4 C15 bmse000226 1 64 1 1 1 C18 C 13 137.302 4 C15 bmse000226 1 65 1 1 1 C18 C 13 136.720 4 C15 bmse000226 1 66 1 1 1 C18 C 13 134.113 4 C15 bmse000226 1 67 1 1 1 C18 C 13 120.401 4 C15 bmse000226 1 68 1 1 1 C22 C 13 164.069 4 C16 bmse000226 1 69 1 1 1 C22 C 13 160.464 4 C16 bmse000226 1 70 1 1 1 C22 C 13 157.401 4 C16 bmse000226 1 71 1 1 1 C22 C 13 153.202 4 C16 bmse000226 1 72 1 1 1 C22 C 13 150.751 4 C16 bmse000226 1 73 1 1 1 C22 C 13 137.302 4 C16 bmse000226 1 74 1 1 1 C22 C 13 136.720 4 C16 bmse000226 1 75 1 1 1 C22 C 13 134.113 4 C16 bmse000226 1 76 1 1 1 C22 C 13 120.401 4 C16 bmse000226 1 77 1 1 1 C25 C 13 206.988 4 C17 bmse000226 1 78 1 1 1 C23 C 13 164.069 4 C18 bmse000226 1 79 1 1 1 C23 C 13 160.464 4 C18 bmse000226 1 80 1 1 1 C23 C 13 157.401 4 C18 bmse000226 1 81 1 1 1 C23 C 13 153.202 4 C18 bmse000226 1 82 1 1 1 C23 C 13 150.751 4 C18 bmse000226 1 83 1 1 1 C23 C 13 137.302 4 C18 bmse000226 1 84 1 1 1 C23 C 13 136.720 4 C18 bmse000226 1 85 1 1 1 C23 C 13 134.113 4 C18 bmse000226 1 86 1 1 1 C23 C 13 120.401 4 C18 bmse000226 1 87 1 1 1 C24 C 13 164.069 4 C19 bmse000226 1 88 1 1 1 C24 C 13 160.464 4 C19 bmse000226 1 89 1 1 1 C24 C 13 157.401 4 C19 bmse000226 1 90 1 1 1 C24 C 13 153.202 4 C19 bmse000226 1 91 1 1 1 C24 C 13 150.751 4 C19 bmse000226 1 92 1 1 1 C24 C 13 137.302 4 C19 bmse000226 1 93 1 1 1 C24 C 13 136.720 4 C19 bmse000226 1 94 1 1 1 C24 C 13 134.113 4 C19 bmse000226 1 95 1 1 1 C24 C 13 120.401 4 C19 bmse000226 1 96 1 1 1 C27 C 13 206.988 4 C20 bmse000226 1 97 1 1 1 C16 C 13 86.255 1 C21 bmse000226 1 98 1 1 1 C20 C 13 77.590 4 C22 bmse000226 1 99 1 1 1 C20 C 13 75.190 4 C22 bmse000226 1 100 1 1 1 C20 C 13 73.887 4 C22 bmse000226 1 101 1 1 1 C20 C 13 72.674 4 C22 bmse000226 1 102 1 1 1 C20 C 13 72.020 4 C22 bmse000226 1 103 1 1 1 C21 C 13 77.590 4 C23 bmse000226 1 104 1 1 1 C21 C 13 75.190 4 C23 bmse000226 1 105 1 1 1 C21 C 13 73.887 4 C23 bmse000226 1 106 1 1 1 C21 C 13 72.674 4 C23 bmse000226 1 107 1 1 1 C21 C 13 72.020 4 C23 bmse000226 1 108 1 1 1 C26 C 13 89.829 1 C24 bmse000226 1 109 1 1 1 C14 C 13 77.590 4 C25 bmse000226 1 110 1 1 1 C14 C 13 75.190 4 C25 bmse000226 1 111 1 1 1 C14 C 13 73.887 4 C25 bmse000226 1 112 1 1 1 C14 C 13 72.674 4 C25 bmse000226 1 113 1 1 1 C14 C 13 72.020 4 C25 bmse000226 1 114 1 1 1 C15 C 13 77.590 4 C26 bmse000226 1 115 1 1 1 C15 C 13 75.190 4 C26 bmse000226 1 116 1 1 1 C15 C 13 73.887 4 C26 bmse000226 1 117 1 1 1 C15 C 13 72.674 4 C26 bmse000226 1 118 1 1 1 C15 C 13 72.020 4 C26 bmse000226 1 119 1 1 1 C19 C 13 77.590 4 C27 bmse000226 1 120 1 1 1 C19 C 13 75.190 4 C27 bmse000226 1 121 1 1 1 C19 C 13 73.887 4 C27 bmse000226 1 122 1 1 1 C19 C 13 72.674 4 C27 bmse000226 1 123 1 1 1 C19 C 13 72.020 4 C27 bmse000226 1 124 1 1 1 H56 H 1 2.396 4 H54 bmse000226 1 125 1 1 1 H56 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 H54 H 1 2.396 4 H56 bmse000226 1 129 1 1 1 H54 H 1 2.333 4 H56 bmse000226 1 130 1 1 1 H58 H 1 2.396 4 H57 bmse000226 1 131 1 1 1 H58 H 1 2.333 4 H57 bmse000226 1 132 1 1 1 H59 H 1 2.396 4 H58 bmse000226 1 133 1 1 1 H59 H 1 2.333 4 H58 bmse000226 1 134 1 1 1 H57 H 1 2.396 4 H59 bmse000226 1 135 1 1 1 H57 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 H68 H 1 7.847 1 H62 bmse000226 1 139 1 1 1 H69 H 1 8.307 1 H63 bmse000226 1 140 1 1 1 H66 H 1 4.332 4 H64 bmse000226 1 141 1 1 1 H66 H 1 4.053 4 H64 bmse000226 1 142 1 1 1 H67 H 1 4.332 4 H65 bmse000226 1 143 1 1 1 H67 H 1 4.053 4 H65 bmse000226 1 144 1 1 1 H62 H 1 4.332 4 H66 bmse000226 1 145 1 1 1 H62 H 1 4.053 4 H66 bmse000226 1 146 1 1 1 H63 H 1 4.332 4 H67 bmse000226 1 147 1 1 1 H63 H 1 4.053 4 H67 bmse000226 1 148 1 1 1 H64 H 1 4.332 4 H68 bmse000226 1 149 1 1 1 H64 H 1 4.053 4 H68 bmse000226 1 150 1 1 1 H65 H 1 4.332 4 H69 bmse000226 1 151 1 1 1 H65 H 1 4.053 4 H69 bmse000226 1 152 1 1 1 H72 H 1 4.332 4 H70 bmse000226 1 153 1 1 1 H72 H 1 4.053 4 H70 bmse000226 1 154 1 1 1 H74 H 1 4.510 4 H71 bmse000226 1 155 1 1 1 H74 H 1 4.473 4 H71 bmse000226 1 156 1 1 1 H74 H 1 3.895 4 H71 bmse000226 1 157 1 1 1 H74 H 1 4.053 4 H71 bmse000226 1 158 1 1 1 H75 H 1 4.510 4 H72 bmse000226 1 159 1 1 1 H75 H 1 4.473 4 H72 bmse000226 1 160 1 1 1 H75 H 1 3.895 4 H72 bmse000226 1 161 1 1 1 H75 H 1 4.053 4 H72 bmse000226 1 162 1 1 1 H76 H 1 5.829 1 H73 bmse000226 1 163 1 1 1 H70 H 1 4.510 4 H74 bmse000226 1 164 1 1 1 H70 H 1 4.473 4 H74 bmse000226 1 165 1 1 1 H70 H 1 3.895 4 H74 bmse000226 1 166 1 1 1 H70 H 1 4.332 4 H74 bmse000226 1 167 1 1 1 H70 H 1 4.053 4 H74 bmse000226 1 168 1 1 1 H71 H 1 4.510 4 H75 bmse000226 1 169 1 1 1 H71 H 1 4.473 4 H75 bmse000226 1 170 1 1 1 H71 H 1 3.895 4 H75 bmse000226 1 171 1 1 1 H71 H 1 4.332 4 H75 bmse000226 1 172 1 1 1 H71 H 1 4.053 4 H75 bmse000226 1 173 1 1 1 H73 H 1 4.510 4 H76 bmse000226 1 174 1 1 1 H73 H 1 4.473 4 H76 bmse000226 1 175 1 1 1 H73 H 1 3.895 4 H76 bmse000226 1 176 1 1 1 H73 H 1 4.332 4 H76 bmse000226 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000226 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000226 1 3 $software_3 bmse000226 1 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.307 1 1 1 1 H69 bmse000226 1 2 1 7.847 1 1 1 1 H68 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 H76 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 H70 bmse000226 1 6 1 4.510 1 1 1 1 H71 bmse000226 1 6 1 4.510 1 1 1 1 H73 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 H70 bmse000226 1 7 1 4.473 1 1 1 1 H71 bmse000226 1 7 1 4.473 1 1 1 1 H73 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 H62 bmse000226 1 8 1 4.332 1 1 1 1 H63 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 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 H70 bmse000226 1 8 1 4.332 1 1 1 1 H71 bmse000226 1 8 1 4.332 1 1 1 1 H73 bmse000226 1 9 1 4.053 1 1 1 1 H66 bmse000226 1 9 1 4.053 1 1 1 1 H67 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 H74 bmse000226 1 9 1 4.053 1 1 1 1 H75 bmse000226 1 9 1 4.053 1 1 1 1 H70 bmse000226 1 9 1 4.053 1 1 1 1 H71 bmse000226 1 9 1 4.053 1 1 1 1 H73 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 H70 bmse000226 1 10 1 3.895 1 1 1 1 H71 bmse000226 1 10 1 3.895 1 1 1 1 H73 bmse000226 1 11 1 2.396 1 1 1 1 H56 bmse000226 1 11 1 2.396 1 1 1 1 H55 bmse000226 1 11 1 2.396 1 1 1 1 H54 bmse000226 1 11 1 2.396 1 1 1 1 H58 bmse000226 1 11 1 2.396 1 1 1 1 H59 bmse000226 1 11 1 2.396 1 1 1 1 H57 bmse000226 1 12 1 2.333 1 1 1 1 H56 bmse000226 1 12 1 2.333 1 1 1 1 H55 bmse000226 1 12 1 2.333 1 1 1 1 H54 bmse000226 1 12 1 2.333 1 1 1 1 H58 bmse000226 1 12 1 2.333 1 1 1 1 H59 bmse000226 1 12 1 2.333 1 1 1 1 H57 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 25062.656641604 bmse000226 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000226 2 3 $software_3 bmse000226 2 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 206.988 1 1 1 1 C25 bmse000226 2 1 1 206.988 1 1 1 1 C27 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 C17 bmse000226 2 2 1 164.069 1 1 1 1 C18 bmse000226 2 2 1 164.069 1 1 1 1 C22 bmse000226 2 2 1 164.069 1 1 1 1 C23 bmse000226 2 2 1 164.069 1 1 1 1 C24 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 C17 bmse000226 2 3 1 160.464 1 1 1 1 C18 bmse000226 2 3 1 160.464 1 1 1 1 C22 bmse000226 2 3 1 160.464 1 1 1 1 C23 bmse000226 2 3 1 160.464 1 1 1 1 C24 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 C17 bmse000226 2 4 1 157.401 1 1 1 1 C18 bmse000226 2 4 1 157.401 1 1 1 1 C22 bmse000226 2 4 1 157.401 1 1 1 1 C23 bmse000226 2 4 1 157.401 1 1 1 1 C24 bmse000226 2 5 1 155.040 1 1 1 1 C8 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 C17 bmse000226 2 6 1 153.202 1 1 1 1 C18 bmse000226 2 6 1 153.202 1 1 1 1 C22 bmse000226 2 6 1 153.202 1 1 1 1 C23 bmse000226 2 6 1 153.202 1 1 1 1 C24 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 C17 bmse000226 2 7 1 150.751 1 1 1 1 C18 bmse000226 2 7 1 150.751 1 1 1 1 C22 bmse000226 2 7 1 150.751 1 1 1 1 C23 bmse000226 2 7 1 150.751 1 1 1 1 C24 bmse000226 2 8 1 141.803 1 1 1 1 C9 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 C17 bmse000226 2 9 1 137.302 1 1 1 1 C18 bmse000226 2 9 1 137.302 1 1 1 1 C22 bmse000226 2 9 1 137.302 1 1 1 1 C23 bmse000226 2 9 1 137.302 1 1 1 1 C24 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 C17 bmse000226 2 10 1 136.720 1 1 1 1 C18 bmse000226 2 10 1 136.720 1 1 1 1 C22 bmse000226 2 10 1 136.720 1 1 1 1 C23 bmse000226 2 10 1 136.720 1 1 1 1 C24 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 C17 bmse000226 2 11 1 134.113 1 1 1 1 C18 bmse000226 2 11 1 134.113 1 1 1 1 C22 bmse000226 2 11 1 134.113 1 1 1 1 C23 bmse000226 2 11 1 134.113 1 1 1 1 C24 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 C17 bmse000226 2 13 1 120.401 1 1 1 1 C18 bmse000226 2 13 1 120.401 1 1 1 1 C22 bmse000226 2 13 1 120.401 1 1 1 1 C23 bmse000226 2 13 1 120.401 1 1 1 1 C24 bmse000226 2 14 1 119.139 1 1 1 1 C3 bmse000226 2 15 1 89.829 1 1 1 1 C26 bmse000226 2 16 1 86.255 1 1 1 1 C16 bmse000226 2 17 1 77.590 1 1 1 1 C20 bmse000226 2 17 1 77.590 1 1 1 1 C21 bmse000226 2 17 1 77.590 1 1 1 1 C14 bmse000226 2 17 1 77.590 1 1 1 1 C15 bmse000226 2 17 1 77.590 1 1 1 1 C19 bmse000226 2 18 1 75.190 1 1 1 1 C20 bmse000226 2 18 1 75.190 1 1 1 1 C21 bmse000226 2 18 1 75.190 1 1 1 1 C14 bmse000226 2 18 1 75.190 1 1 1 1 C15 bmse000226 2 18 1 75.190 1 1 1 1 C19 bmse000226 2 19 1 73.887 1 1 1 1 C20 bmse000226 2 19 1 73.887 1 1 1 1 C21 bmse000226 2 19 1 73.887 1 1 1 1 C14 bmse000226 2 19 1 73.887 1 1 1 1 C15 bmse000226 2 19 1 73.887 1 1 1 1 C19 bmse000226 2 20 1 72.674 1 1 1 1 C20 bmse000226 2 20 1 72.674 1 1 1 1 C21 bmse000226 2 20 1 72.674 1 1 1 1 C14 bmse000226 2 20 1 72.674 1 1 1 1 C15 bmse000226 2 20 1 72.674 1 1 1 1 C19 bmse000226 2 21 1 72.020 1 1 1 1 C20 bmse000226 2 21 1 72.020 1 1 1 1 C21 bmse000226 2 21 1 72.020 1 1 1 1 C14 bmse000226 2 21 1 72.020 1 1 1 1 C15 bmse000226 2 21 1 72.020 1 1 1 1 C19 bmse000226 2 22 1 70.552 1 1 1 1 C7 bmse000226 2 22 1 70.552 1 1 1 1 C6 bmse000226 2 23 1 67.838 1 1 1 1 C7 bmse000226 2 23 1 67.838 1 1 1 1 C6 bmse000226 2 24 1 49.830 1 1 1 1 C5 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 18115.9420289855 bmse000226 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000226 3 3 $software_3 bmse000226 3 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 155.046 1 1 1 1 C8 bmse000226 3 2 1 141.835 1 1 1 1 C9 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 C26 bmse000226 3 6 1 86.169 1 1 1 1 C16 bmse000226 3 7 1 77.590 1 1 1 1 C20 bmse000226 3 7 1 77.590 1 1 1 1 C21 bmse000226 3 7 1 77.590 1 1 1 1 C14 bmse000226 3 7 1 77.590 1 1 1 1 C15 bmse000226 3 7 1 77.590 1 1 1 1 C19 bmse000226 3 8 1 75.192 1 1 1 1 C20 bmse000226 3 8 1 75.192 1 1 1 1 C21 bmse000226 3 8 1 75.192 1 1 1 1 C14 bmse000226 3 8 1 75.192 1 1 1 1 C15 bmse000226 3 8 1 75.192 1 1 1 1 C19 bmse000226 3 9 1 73.821 1 1 1 1 C20 bmse000226 3 9 1 73.821 1 1 1 1 C21 bmse000226 3 9 1 73.821 1 1 1 1 C14 bmse000226 3 9 1 73.821 1 1 1 1 C15 bmse000226 3 9 1 73.821 1 1 1 1 C19 bmse000226 3 10 1 72.675 1 1 1 1 C20 bmse000226 3 10 1 72.675 1 1 1 1 C21 bmse000226 3 10 1 72.675 1 1 1 1 C14 bmse000226 3 10 1 72.675 1 1 1 1 C15 bmse000226 3 10 1 72.675 1 1 1 1 C19 bmse000226 3 11 1 72.023 1 1 1 1 C20 bmse000226 3 11 1 72.023 1 1 1 1 C21 bmse000226 3 11 1 72.023 1 1 1 1 C14 bmse000226 3 11 1 72.023 1 1 1 1 C15 bmse000226 3 11 1 72.023 1 1 1 1 C19 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 18115.9420289855 bmse000226 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000226 4 3 $software_3 bmse000226 4 stop_ loop_ _Peak.ID _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.Phase_val _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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 155.057 1 1 1 1 C8 bmse000226 4 2 1 141.835 1 1 1 1 C9 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 C26 bmse000226 4 6 1 86.170 1 1 1 1 C16 bmse000226 4 7 1 77.590 1 1 1 1 C20 bmse000226 4 7 1 77.590 1 1 1 1 C21 bmse000226 4 7 1 77.590 1 1 1 1 C14 bmse000226 4 7 1 77.590 1 1 1 1 C15 bmse000226 4 7 1 77.590 1 1 1 1 C19 bmse000226 4 8 1 75.189 1 1 1 1 C20 bmse000226 4 8 1 75.189 1 1 1 1 C21 bmse000226 4 8 1 75.189 1 1 1 1 C14 bmse000226 4 8 1 75.189 1 1 1 1 C15 bmse000226 4 8 1 75.189 1 1 1 1 C19 bmse000226 4 9 1 73.891 1 1 1 1 C20 bmse000226 4 9 1 73.891 1 1 1 1 C21 bmse000226 4 9 1 73.891 1 1 1 1 C14 bmse000226 4 9 1 73.891 1 1 1 1 C15 bmse000226 4 9 1 73.891 1 1 1 1 C19 bmse000226 4 10 1 72.674 1 1 1 1 C20 bmse000226 4 10 1 72.674 1 1 1 1 C21 bmse000226 4 10 1 72.674 1 1 1 1 C14 bmse000226 4 10 1 72.674 1 1 1 1 C15 bmse000226 4 10 1 72.674 1 1 1 1 C19 bmse000226 4 11 1 72.023 1 1 1 1 C20 bmse000226 4 11 1 72.023 1 1 1 1 C21 bmse000226 4 11 1 72.023 1 1 1 1 C14 bmse000226 4 11 1 72.023 1 1 1 1 C15 bmse000226 4 11 1 72.023 1 1 1 1 C19 bmse000226 4 12 1 70.495 1 1 1 1 C7 bmse000226 4 12 1 70.495 1 1 1 1 C6 bmse000226 4 13 1 67.847 1 1 1 1 C7 bmse000226 4 13 1 67.847 1 1 1 1 C6 bmse000226 4 14 1 49.834 1 1 1 1 C5 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000226 5 3 $software_3 bmse000226 5 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.845 1 1 1 1 H68 bmse000226 5 1 2 155.053 1 1 1 1 C8 bmse000226 5 2 1 8.305 1 1 1 1 H69 bmse000226 5 2 2 141.895 1 1 1 1 C9 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 H76 bmse000226 5 5 2 89.850 1 1 1 1 C26 bmse000226 5 6 1 4.361 1 1 1 1 H72 bmse000226 5 6 2 86.170 1 1 1 1 C16 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 H70 bmse000226 5 7 1 4.508 1 1 1 1 H71 bmse000226 5 7 1 4.508 1 1 1 1 H73 bmse000226 5 7 2 77.583 1 1 1 1 C20 bmse000226 5 7 2 77.583 1 1 1 1 C21 bmse000226 5 7 2 77.583 1 1 1 1 C14 bmse000226 5 7 2 77.583 1 1 1 1 C15 bmse000226 5 7 2 77.583 1 1 1 1 C19 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 H70 bmse000226 5 8 1 3.894 1 1 1 1 H71 bmse000226 5 8 1 3.894 1 1 1 1 H73 bmse000226 5 8 2 75.106 1 1 1 1 C20 bmse000226 5 8 2 75.106 1 1 1 1 C21 bmse000226 5 8 2 75.106 1 1 1 1 C14 bmse000226 5 8 2 75.106 1 1 1 1 C15 bmse000226 5 8 2 75.106 1 1 1 1 C19 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 H70 bmse000226 5 9 1 4.047 1 1 1 1 H71 bmse000226 5 9 1 4.047 1 1 1 1 H73 bmse000226 5 9 2 73.813 1 1 1 1 C20 bmse000226 5 9 2 73.813 1 1 1 1 C21 bmse000226 5 9 2 73.813 1 1 1 1 C14 bmse000226 5 9 2 73.813 1 1 1 1 C15 bmse000226 5 9 2 73.813 1 1 1 1 C19 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 H70 bmse000226 5 10 1 4.471 1 1 1 1 H71 bmse000226 5 10 1 4.471 1 1 1 1 H73 bmse000226 5 10 2 72.602 1 1 1 1 C20 bmse000226 5 10 2 72.602 1 1 1 1 C21 bmse000226 5 10 2 72.602 1 1 1 1 C14 bmse000226 5 10 2 72.602 1 1 1 1 C15 bmse000226 5 10 2 72.602 1 1 1 1 C19 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 H70 bmse000226 5 11 1 4.343 1 1 1 1 H71 bmse000226 5 11 1 4.343 1 1 1 1 H73 bmse000226 5 11 2 71.969 1 1 1 1 C20 bmse000226 5 11 2 71.969 1 1 1 1 C21 bmse000226 5 11 2 71.969 1 1 1 1 C14 bmse000226 5 11 2 71.969 1 1 1 1 C15 bmse000226 5 11 2 71.969 1 1 1 1 C19 bmse000226 5 12 1 4.311 1 1 1 1 H66 bmse000226 5 12 1 4.311 1 1 1 1 H67 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 2 70.510 1 1 1 1 C7 bmse000226 5 12 2 70.510 1 1 1 1 C6 bmse000226 5 13 1 4.056 1 1 1 1 H66 bmse000226 5 13 1 4.056 1 1 1 1 H67 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 2 70.483 1 1 1 1 C7 bmse000226 5 13 2 70.483 1 1 1 1 C6 bmse000226 5 14 1 4.299 1 1 1 1 H66 bmse000226 5 14 1 4.299 1 1 1 1 H67 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 2 67.786 1 1 1 1 C7 bmse000226 5 14 2 67.786 1 1 1 1 C6 bmse000226 5 15 1 4.896 1 1 1 1 H62 bmse000226 5 15 1 4.896 1 1 1 1 H63 bmse000226 5 15 2 49.875 1 1 1 1 C5 bmse000226 5 16 1 4.388 1 1 1 1 H62 bmse000226 5 16 1 4.388 1 1 1 1 H63 bmse000226 5 16 2 49.872 1 1 1 1 C5 bmse000226 5 17 1 2.403 1 1 1 1 H56 bmse000226 5 17 1 2.403 1 1 1 1 H55 bmse000226 5 17 1 2.403 1 1 1 1 H54 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 1 2.403 1 1 1 1 H57 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 H56 bmse000226 5 18 1 2.333 1 1 1 1 H55 bmse000226 5 18 1 2.333 1 1 1 1 H54 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 1 2.333 1 1 1 1 H57 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_