data_bmse000054 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000054 _Entry.Title NADH _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _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 NADH loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre F. ? ? bmse000054 2 Mark Anderson M. E. ? bmse000054 3 John Markley J. L. ? bmse000054 4 Melanie Ulrich M. E. ? bmse000054 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 bmse000054 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000054 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 29 bmse000054 "1H chemical shifts" 26 bmse000054 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-04-15 2006-04-15 original BMRB "Original spectra from MMC" bmse000054 2 2007-02-13 2007-02-12 update Author "Assignments provided by students of Professor Catherine Bougault" bmse000054 3 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000054 4 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000054 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000054 6 2008-03-27 2008-03-27 update BMRB "Removed bad HH_tocsy data" bmse000054 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000054 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000054 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000054 10 2010-11-08 2010-11-08 update BMRB "Reset sweep widths to those found in parameter files" bmse000054 11 2010-11-09 2010-11-09 update BMRB "Set NMR_STAR_version to correct version" bmse000054 12 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000054 13 2011-01-28 2011-01-28 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000054 14 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000054 15 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000054 16 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000054 17 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000054 18 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000054 19 2011-09-29 2011-09-29 update BMRB "Removed previous assigned chemical shifts and peak lists" bmse000054 20 2011-09-29 2011-09-29 update BMRB "Replaced spectral data with new data and images" bmse000054 21 2011-10-11 2011-10-11 update BMRB "Added supplemental data at pH 7.5" bmse000054 22 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000054 23 2011-12-15 2011-12-15 update BMRB "removed existing spectral peaks" bmse000054 24 2011-12-15 2011-12-15 update BMRB "Updating or adding transitions and assignments - again" bmse000054 25 2012-07-19 2012-07-19 update BMRB "removed existing assignments, existing spectral peaks" bmse000054 26 2012-07-19 2012-07-19 update BMRB "Updating transitions; fixed peak description" bmse000054 27 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000054 28 2012-09-12 2012-09-12 update BMRB "Fixed erroneous sample label for 2mM 1H spectral loop" bmse000054 29 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164902 to database loop" bmse000054 30 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000054 31 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000054 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000054 _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. ? bmse000054 1 2 T. Barrett T. ? ? bmse000054 1 3 D. Benson D. A. ? bmse000054 1 4 S. Bryant S. H. ? bmse000054 1 5 K. Canese K. ? ? bmse000054 1 6 V. Chetvenin V. ? ? bmse000054 1 7 D. Church D. M. ? bmse000054 1 8 M. DiCuccio M. ? ? bmse000054 1 9 R. Edgar R. ? ? bmse000054 1 10 S. Federhen S. ? ? bmse000054 1 11 L. Geer L. Y. ? bmse000054 1 12 W. Helmberg W. ? ? bmse000054 1 13 Y. Kapustin Y. ? ? bmse000054 1 14 D. Kenton D. L. ? bmse000054 1 15 O. Khovayko O. ? ? bmse000054 1 16 D. Lipman D. J. ? bmse000054 1 17 T. Madden T. L. ? bmse000054 1 18 D. Maglott D. R. ? bmse000054 1 19 J. Ostell J. ? ? bmse000054 1 20 K. Pruitt K. D. ? bmse000054 1 21 G. Schuler G. D. ? bmse000054 1 22 L. Schriml L. M. ? bmse000054 1 23 E. Sequeira E. ? ? bmse000054 1 24 S. Sherry S. T. ? bmse000054 1 25 K. Sirotkin K. ? ? bmse000054 1 26 A. Souvorov A. ? ? bmse000054 1 27 G. Starchenko G. ? ? bmse000054 1 28 T. Suzek T. O. ? bmse000054 1 29 R. Tatusov R. ? ? bmse000054 1 30 T. Tatusova T. A. ? bmse000054 1 31 L. Bagner L. ? ? bmse000054 1 32 E. Yaschenko E. ? ? bmse000054 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000054 _Assembly.ID 1 _Assembly.Name NADH _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 NADH 1 $NADH yes native no no . . . bmse000054 1 stop_ save_ save_NADH _Entity.Sf_category entity _Entity.Sf_framecode NADH _Entity.Entry_ID bmse000054 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name NADH _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 bmse000054 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 bmse000054 _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 $NADH . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000054 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 bmse000054 _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 $NADH . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000054 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000054 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name NADH _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/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 'C21 H29 N7 O14 P2' _Chem_comp.Formula_weight 665.4409820000 _Chem_comp.Formula_mono_iso_wt_nat 665.124771697 _Chem_comp.Formula_mono_iso_wt_13C 686.19522329 _Chem_comp.Formula_mono_iso_wt_15N 672.104015949 _Chem_comp.Formula_mono_iso_wt_13C_15N 693.1744675429 _Chem_comp.Image_file_name standards/NADH/lit/3306.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/NADH/lit/3306.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 DPNH synonym bmse000054 1 NADH synonym bmse000054 1 "Nicotinamide adenine dinucleotide" synonym bmse000054 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,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-phosphinic acid ; IUPAC bmse000054 1 ; [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-phosphinic acid ; IUPAC_TRADITIONAL bmse000054 1 ; [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-phosphinic acid ; IUPAC_CAS bmse000054 1 ; [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-phosphinic acid ; IUPAC_OPENEYE bmse000054 1 ; [[(2R,3R,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]phosphinic acid ; IUPAC_SYSTEMATIC bmse000054 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric ; C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O ; bmse000054 1 canonical C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O bmse000054 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 ? ? ? ? 2.0000 -1.0551 bmse000054 1 C2 C ? ? ? ? 5.2619 -1.5551 bmse000054 1 C3 C ? ? ? ? 17.3781 2.6665 bmse000054 1 C4 C ? ? ? ? 16.7103 3.4108 bmse000054 1 C5 C ? ? ? ? 15.7318 3.2046 bmse000054 1 C6 C ? ? ? ? 16.0890 1.5098 bmse000054 1 C7 C ? ? ? ? 6.7523 2.0939 bmse000054 1 C8 C ? ? ? ? 11.9209 2.6281 bmse000054 1 C9 C ? ? ? ? 3.7321 -2.0551 bmse000054 1 C10 C ? ? ? ? 2.8660 -2.5551 bmse000054 1 C11 C ? ? ? ? 3.7321 -1.0551 bmse000054 1 C12 C ? ? ? ? 5.9423 1.5075 bmse000054 1 C13 C ? ? ? ? 12.8337 2.2198 bmse000054 1 C14 C ? ? ? ? 4.9917 1.8182 bmse000054 1 C15 C ? ? ? ? 13.0400 1.2413 bmse000054 1 C16 C ? ? ? ? 4.4025 1.0102 bmse000054 1 C17 C ? ? ? ? 14.0343 1.1350 bmse000054 1 C18 C ? ? ? ? 4.9889 0.2002 bmse000054 1 C19 C ? ? ? ? 14.4426 2.0479 bmse000054 1 C20 C ? ? ? ? 17.0675 1.7160 bmse000054 1 C21 C ? ? ? ? 17.7353 0.9717 bmse000054 1 N22 N ? ? ? ? 2.8660 -3.5551 bmse000054 1 N23 N ? ? ? ? 18.7138 1.1779 bmse000054 1 N24 N ? ? ? ? 2.0000 -2.0551 bmse000054 1 N25 N ? ? ? ? 2.8660 -0.5551 bmse000054 1 N26 N ? ? ? ? 4.6783 -2.3598 bmse000054 1 N27 N ? ? ? ? 4.6783 -0.7504 bmse000054 1 N28 N ? ? ? ? 15.4211 2.2541 bmse000054 1 O29 O ? ? ? ? 4.6844 2.7698 bmse000054 1 O30 O ? ? ? ? 12.3695 0.4993 bmse000054 1 O31 O ? ? ? ? 3.4025 1.0119 bmse000054 1 O32 O ? ? ? ? 14.5328 0.2681 bmse000054 1 O33 O ? ? ? ? 9.0615 1.4619 bmse000054 1 O34 O ? ? ? ? 10.6063 3.3629 bmse000054 1 O35 O ? ? ? ? 17.4247 0.0212 bmse000054 1 O36 O ? ? ? ? 7.8888 3.0820 bmse000054 1 O37 O ? ? ? ? 9.7897 1.5372 bmse000054 1 O38 O ? ? ? ? 5.9405 0.5075 bmse000054 1 O39 O ? ? ? ? 13.7006 2.7183 bmse000054 1 O40 O ? ? ? ? 7.6651 1.6856 bmse000054 1 O41 O ? ? ? ? 11.1109 2.0417 bmse000054 1 O42 O ? ? ? ? 9.2852 2.8584 bmse000054 1 P43 P ? ? ? ? 8.4752 2.2720 bmse000054 1 P44 P ? ? ? ? 10.1980 2.4500 bmse000054 1 H45 H ? ? ? ? 1.4631 -0.7451 bmse000054 1 H46 H ? ? ? ? 5.8819 -1.5551 bmse000054 1 H47 H ? ? ? ? 17.9251 2.3745 bmse000054 1 H48 H ? ? ? ? 17.7607 3.1544 bmse000054 1 H49 H ? ? ? ? 16.9029 4.0002 bmse000054 1 H50 H ? ? ? ? 15.3177 3.6661 bmse000054 1 H51 H ? ? ? ? 15.8964 0.9205 bmse000054 1 H52 H ? ? ? ? 7.0999 2.6073 bmse000054 1 H53 H ? ? ? ? 6.3070 2.5254 bmse000054 1 H54 H ? ? ? ? 12.2685 3.1415 bmse000054 1 H55 H ? ? ? ? 11.4757 3.0596 bmse000054 1 H56 H ? ? ? ? 6.4942 1.2251 bmse000054 1 H57 H ? ? ? ? 12.8024 2.8390 bmse000054 1 H58 H ? ? ? ? 5.4309 2.2558 bmse000054 1 H59 H ? ? ? ? 13.2612 0.6621 bmse000054 1 H60 H ? ? ? ? 4.1220 1.5631 bmse000054 1 H61 H ? ? ? ? 14.6535 1.1664 bmse000054 1 H62 H ? ? ? ? 5.4266 -0.2390 bmse000054 1 H63 H ? ? ? ? 14.6041 2.6465 bmse000054 1 H64 H ? ? ? ? 2.3291 -3.8651 bmse000054 1 H65 H ? ? ? ? 3.4030 -3.8651 bmse000054 1 H66 H ? ? ? ? 19.1279 0.7165 bmse000054 1 H67 H ? ? ? ? 18.9064 1.7673 bmse000054 1 H68 H ? ? ? ? 5.1000 3.2298 bmse000054 1 H69 H ? ? ? ? 12.5601 -0.0907 bmse000054 1 H70 H ? ? ? ? 3.0935 1.5494 bmse000054 1 H71 H ? ? ? ? 14.2219 -0.2683 bmse000054 1 H72 H ? ? ? ? 8.8084 0.8960 bmse000054 1 H73 H ? ? ? ? 10.2428 3.8651 bmse000054 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 bmse000054 1 C2 C2 BMRB bmse000054 1 C3 C3 BMRB bmse000054 1 C4 C4 BMRB bmse000054 1 C5 C5 BMRB bmse000054 1 C6 C6 BMRB bmse000054 1 C7 C7 BMRB bmse000054 1 C8 C8 BMRB bmse000054 1 C9 C9 BMRB bmse000054 1 C10 C10 BMRB bmse000054 1 C11 C11 BMRB bmse000054 1 C12 C12 BMRB bmse000054 1 C13 C13 BMRB bmse000054 1 C14 C14 BMRB bmse000054 1 C15 C15 BMRB bmse000054 1 C16 C16 BMRB bmse000054 1 C17 C17 BMRB bmse000054 1 C18 C18 BMRB bmse000054 1 C19 C19 BMRB bmse000054 1 C20 C20 BMRB bmse000054 1 C21 C21 BMRB bmse000054 1 N22 N22 BMRB bmse000054 1 N23 N23 BMRB bmse000054 1 N24 N24 BMRB bmse000054 1 N25 N25 BMRB bmse000054 1 N26 N26 BMRB bmse000054 1 N27 N27 BMRB bmse000054 1 N28 N28 BMRB bmse000054 1 O29 O29 BMRB bmse000054 1 O30 O30 BMRB bmse000054 1 O31 O31 BMRB bmse000054 1 O32 O32 BMRB bmse000054 1 O33 O33 BMRB bmse000054 1 O34 O34 BMRB bmse000054 1 O35 O35 BMRB bmse000054 1 O36 O36 BMRB bmse000054 1 O37 O37 BMRB bmse000054 1 O38 O38 BMRB bmse000054 1 O39 O39 BMRB bmse000054 1 O40 O40 BMRB bmse000054 1 O41 O41 BMRB bmse000054 1 O42 O42 BMRB bmse000054 1 P43 P43 BMRB bmse000054 1 P44 P44 BMRB bmse000054 1 H45 H45 BMRB bmse000054 1 H46 H46 BMRB bmse000054 1 H47 H47 BMRB bmse000054 1 H48 H48 BMRB bmse000054 1 H49 H49 BMRB bmse000054 1 H50 H50 BMRB bmse000054 1 H51 H51 BMRB bmse000054 1 H52 H52 BMRB bmse000054 1 H53 H53 BMRB bmse000054 1 H54 H54 BMRB bmse000054 1 H55 H55 BMRB bmse000054 1 H56 H56 BMRB bmse000054 1 H57 H57 BMRB bmse000054 1 H58 H58 BMRB bmse000054 1 H59 H59 BMRB bmse000054 1 H60 H60 BMRB bmse000054 1 H61 H61 BMRB bmse000054 1 H62 H62 BMRB bmse000054 1 H63 H63 BMRB bmse000054 1 H64 H64 BMRB bmse000054 1 H65 H65 BMRB bmse000054 1 H66 H66 BMRB bmse000054 1 H67 H67 BMRB bmse000054 1 H68 H68 BMRB bmse000054 1 H69 H69 BMRB bmse000054 1 H70 H70 BMRB bmse000054 1 H71 H71 BMRB bmse000054 1 H72 H72 BMRB bmse000054 1 H73 H73 BMRB bmse000054 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 DOUB C1 N24 ? bmse000054 1 2 covalent SING C1 N25 ? bmse000054 1 3 covalent SING C1 H45 ? bmse000054 1 4 covalent DOUB C2 N26 ? bmse000054 1 5 covalent SING C2 N27 ? bmse000054 1 6 covalent SING C2 H46 ? bmse000054 1 7 covalent SING C3 C4 ? bmse000054 1 8 covalent SING C3 C20 ? bmse000054 1 9 covalent SING C3 H47 ? bmse000054 1 10 covalent SING C3 H48 ? bmse000054 1 11 covalent DOUB C4 C5 ? bmse000054 1 12 covalent SING C4 H49 ? bmse000054 1 13 covalent SING C5 N28 ? bmse000054 1 14 covalent SING C5 H50 ? bmse000054 1 15 covalent DOUB C6 C20 ? bmse000054 1 16 covalent SING C6 N28 ? bmse000054 1 17 covalent SING C6 H51 ? bmse000054 1 18 covalent SING C12 C7 ? bmse000054 1 19 covalent SING C7 O40 ? bmse000054 1 20 covalent SING C7 H52 ? bmse000054 1 21 covalent SING C7 H53 ? bmse000054 1 22 covalent SING C13 C8 ? bmse000054 1 23 covalent SING C8 O41 ? bmse000054 1 24 covalent SING C8 H54 ? bmse000054 1 25 covalent SING C8 H55 ? bmse000054 1 26 covalent DOUB C9 C10 ? bmse000054 1 27 covalent SING C9 C11 ? bmse000054 1 28 covalent SING C9 N26 ? bmse000054 1 29 covalent SING C10 N22 ? bmse000054 1 30 covalent SING C10 N24 ? bmse000054 1 31 covalent DOUB C11 N25 ? bmse000054 1 32 covalent SING C11 N27 ? bmse000054 1 33 covalent SING C12 C14 ? bmse000054 1 34 covalent SING C12 O38 ? bmse000054 1 35 covalent SING C12 H56 ? bmse000054 1 36 covalent SING C13 C15 ? bmse000054 1 37 covalent SING C13 O39 ? bmse000054 1 38 covalent SING C13 H57 ? bmse000054 1 39 covalent SING C14 C16 ? bmse000054 1 40 covalent SING C14 O29 ? bmse000054 1 41 covalent SING C14 H58 ? bmse000054 1 42 covalent SING C15 C17 ? bmse000054 1 43 covalent SING C15 O30 ? bmse000054 1 44 covalent SING C15 H59 ? bmse000054 1 45 covalent SING C16 C18 ? bmse000054 1 46 covalent SING C16 O31 ? bmse000054 1 47 covalent SING C16 H60 ? bmse000054 1 48 covalent SING C17 C19 ? bmse000054 1 49 covalent SING C17 O32 ? bmse000054 1 50 covalent SING C17 H61 ? bmse000054 1 51 covalent SING C18 N27 ? bmse000054 1 52 covalent SING C18 O38 ? bmse000054 1 53 covalent SING C18 H62 ? bmse000054 1 54 covalent SING C19 N28 ? bmse000054 1 55 covalent SING C19 O39 ? bmse000054 1 56 covalent SING C19 H63 ? bmse000054 1 57 covalent SING C20 C21 ? bmse000054 1 58 covalent SING C21 N23 ? bmse000054 1 59 covalent DOUB C21 O35 ? bmse000054 1 60 covalent SING N22 H64 ? bmse000054 1 61 covalent SING N22 H65 ? bmse000054 1 62 covalent SING N23 H66 ? bmse000054 1 63 covalent SING N23 H67 ? bmse000054 1 64 covalent SING O29 H68 ? bmse000054 1 65 covalent SING O30 H69 ? bmse000054 1 66 covalent SING O31 H70 ? bmse000054 1 67 covalent SING O32 H71 ? bmse000054 1 68 covalent SING O33 P43 ? bmse000054 1 69 covalent SING O33 H72 ? bmse000054 1 70 covalent SING O34 P44 ? bmse000054 1 71 covalent SING O34 H73 ? bmse000054 1 72 covalent DOUB O36 P43 ? bmse000054 1 73 covalent DOUB O37 P44 ? bmse000054 1 74 covalent SING O40 P43 ? bmse000054 1 75 covalent SING O41 P44 ? bmse000054 1 76 covalent SING O42 P43 ? bmse000054 1 77 covalent SING O42 P44 ? bmse000054 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 85164902 sid ? NADH ? "matching entry" ? bmse000054 1 no PubChem 3306 sid ? NADH ? "matching entry" ? bmse000054 1 no PubChem 439153 cid ? NADH ? "matching entry" ? bmse000054 1 no KEGG C00004 "compound ID" ? NADH ? "matching entry" ? bmse000054 1 no CHEBI 16908 ? ? NADH ? "matching entry" ? bmse000054 1 no PDB NAI "Chemical Component" ? NADH ? "matching entry" ? bmse000054 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 bmse000054 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000054 _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 NADH "natural abundance" 1 $NADH ? Solute 100 ? ? mM ? sigma/aldrich "Nicotinamide adenine dinucleotide, reduced dipotassium salt" ? bmse000054 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000054 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000054 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000054 1 5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse000054 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000054 _Sample.ID 2 _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 NADH "natural abundance" 1 $NADH ? Solute 0.5 ? ? mM ? sigma/aldrich "Nicotinamide adenine dinucleotide, reduced dipotassium salt" ? bmse000054 2 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000054 2 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000054 2 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000054 2 5 DSS ? ? ? ? Reference 0.0005 ? ? % ? ? ? ? bmse000054 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000054 _Sample.ID 3 _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 NADH "natural abundance" 1 $NADH ? Solute 2.0 ? ? mM ? sigma/aldrich "Nicotinamide adenine dinucleotide, reduced dipotassium salt" ? bmse000054 3 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000054 3 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000054 3 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000054 3 5 DSS ? ? ? ? Reference 0.002 ? ? % ? ? ? ? bmse000054 3 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 bmse000054 _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 bmse000054 1 temperature 298 ? K bmse000054 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID bmse000054 _Sample_condition_list.ID 2 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 7.5 ? pH bmse000054 2 temperature 298 ? K bmse000054 2 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000054 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000054 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000054 1 Processing bmse000054 1 "Data analysis" bmse000054 1 "Peak picking" bmse000054 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000054 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000054 _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, 0.5 mM" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000054 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000054 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000054 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000054 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000054 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000054 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000054 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000054 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000054 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000054 1 11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000054 1 12 "1D 1H" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000054 1 13 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000054 1 14 "1D 13C" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000054 1 15 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000054 1 16 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000054 1 17 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000054 1 18 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000054 1 19 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000054 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/NADH/nmr/bmse000054/1H.5/* "Time-domain (raw spectral data)" ? bmse000054 1 1 standards/NADH/nmr/bmse000054/spectra_png/1H.5/00.png "Spectral image" ? bmse000054 1 1 standards/NADH/nmr/bmse000054/spectra_png/1H.5/01.png "Spectral image" ? bmse000054 1 1 standards/NADH/nmr/bmse000054/spectra_png/1H.5/02.png "Spectral image" ? bmse000054 1 2 standards/NADH/nmr/bmse000054/1H_2/* "Time-domain (raw spectral data)" ? bmse000054 1 2 standards/NADH/nmr/bmse000054/spectra_png/1H_2/00.png "Spectral image" ? bmse000054 1 2 standards/NADH/nmr/bmse000054/spectra_png/1H_2/01.png "Spectral image" ? bmse000054 1 2 standards/NADH/nmr/bmse000054/spectra_png/1H_2/02.png "Spectral image" ? bmse000054 1 3 standards/NADH/nmr/bmse000054/1H/* "Time-domain (raw spectral data)" ? bmse000054 1 3 standards/NADH/nmr/bmse000054/spectra_png/1H/00.png "Spectral image" ? bmse000054 1 3 standards/NADH/nmr/bmse000054/spectra_png/1H/01.png "Spectral image" ? bmse000054 1 3 standards/NADH/nmr/bmse000054/spectra_png/1H/02.png "Spectral image" ? bmse000054 1 3 standards/NADH/nmr/bmse000054/spectra_png/1H/03.png "Spectral image" ? bmse000054 1 4 standards/NADH/nmr/bmse000054/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000054 1 4 standards/NADH/nmr/bmse000054/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000054 1 4 standards/NADH/nmr/bmse000054/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000054 1 5 standards/NADH/nmr/bmse000054/13C/* "Time-domain (raw spectral data)" ? bmse000054 1 5 standards/NADH/nmr/bmse000054/spectra_png/13C/00.png "Spectral image" ? bmse000054 1 5 standards/NADH/nmr/bmse000054/spectra_png/13C/01.png "Spectral image" ? bmse000054 1 5 standards/NADH/nmr/bmse000054/spectra_png/13C/02.png "Spectral image" ? bmse000054 1 5 standards/NADH/nmr/bmse000054/spectra_png/13C/03.png "Spectral image" ? bmse000054 1 6 standards/NADH/nmr/bmse000054/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000054 1 6 standards/NADH/nmr/bmse000054/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000054 1 6 standards/NADH/nmr/bmse000054/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000054 1 7 standards/NADH/nmr/bmse000054/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000054 1 7 standards/NADH/nmr/bmse000054/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000054 1 7 standards/NADH/nmr/bmse000054/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000054 1 8 standards/NADH/nmr/bmse000054/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000054 1 8 standards/NADH/nmr/bmse000054/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000054 1 8 standards/NADH/nmr/bmse000054/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000054 1 9 standards/NADH/nmr/bmse000054/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000054 1 9 standards/NADH/nmr/bmse000054/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000054 1 9 standards/NADH/nmr/bmse000054/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000054 1 9 standards/NADH/nmr/bmse000054/spectra_png/1H_13C_HMBC/02.png "Spectral image" ? bmse000054 1 9 standards/NADH/nmr/bmse000054/spectra_png/1H_13C_HMBC/03.png "Spectral image" ? bmse000054 1 10 standards/NADH/nmr/bmse000054/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000054 1 10 standards/NADH/nmr/bmse000054/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000054 1 10 standards/NADH/nmr/bmse000054/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000054 1 11 standards/NADH/nmr/bmse000054/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000054 1 11 standards/NADH/nmr/bmse000054/spectra_png/1H_13C_HSQC_SW_small/00.png "Spectral image" ? bmse000054 1 12 standards/NADH/nmr/bmse000054/1H_alt_pH/* "Time-domain (raw spectral data)" ? bmse000054 1 12 standards/NADH/nmr/bmse000054/spectra_png/1H_alt_pH/00.png "Spectral image" ? bmse000054 1 12 standards/NADH/nmr/bmse000054/spectra_png/1H_alt_pH/01.png "Spectral image" ? bmse000054 1 12 standards/NADH/nmr/bmse000054/spectra_png/1H_alt_pH/02.png "Spectral image" ? bmse000054 1 12 standards/NADH/nmr/bmse000054/spectra_png/1H_alt_pH/03.png "Spectral image" ? bmse000054 1 13 standards/NADH/nmr/bmse000054/HH_TOCSY_alt_pH/* "Time-domain (raw spectral data)" ? bmse000054 1 13 standards/NADH/nmr/bmse000054/spectra_png/HH_TOCSY_alt_pH/00.png "Spectral image" ? bmse000054 1 13 standards/NADH/nmr/bmse000054/spectra_png/HH_TOCSY_alt_pH/01.png "Spectral image" ? bmse000054 1 14 standards/NADH/nmr/bmse000054/13C_alt_pH/* "Time-domain (raw spectral data)" ? bmse000054 1 14 standards/NADH/nmr/bmse000054/spectra_png/13C_alt_pH/00.png "Spectral image" ? bmse000054 1 14 standards/NADH/nmr/bmse000054/spectra_png/13C_alt_pH/01.png "Spectral image" ? bmse000054 1 14 standards/NADH/nmr/bmse000054/spectra_png/13C_alt_pH/02.png "Spectral image" ? bmse000054 1 15 standards/NADH/nmr/bmse000054/DEPT_90_alt_pH/* "Time-domain (raw spectral data)" ? bmse000054 1 15 standards/NADH/nmr/bmse000054/spectra_png/DEPT_90_alt_pH/00.png "Spectral image" ? bmse000054 1 15 standards/NADH/nmr/bmse000054/spectra_png/DEPT_90_alt_pH/01.png "Spectral image" ? bmse000054 1 16 standards/NADH/nmr/bmse000054/DEPT_135_alt_pH/* "Time-domain (raw spectral data)" ? bmse000054 1 16 standards/NADH/nmr/bmse000054/spectra_png/DEPT_135_alt_pH/00.png "Spectral image" ? bmse000054 1 16 standards/NADH/nmr/bmse000054/spectra_png/DEPT_135_alt_pH/01.png "Spectral image" ? bmse000054 1 17 standards/NADH/nmr/bmse000054/1H_13C_HSQC_alt_pH/* "Time-domain (raw spectral data)" ? bmse000054 1 17 standards/NADH/nmr/bmse000054/spectra_png/1H_13C_HSQC_alt_pH/00.png "Spectral image" ? bmse000054 1 17 standards/NADH/nmr/bmse000054/spectra_png/1H_13C_HSQC_alt_pH/01.png "Spectral image" ? bmse000054 1 17 standards/NADH/nmr/bmse000054/spectra_png/1H_13C_HSQC_alt_pH/02.png "Spectral image" ? bmse000054 1 17 standards/NADH/nmr/bmse000054/spectra_png/1H_13C_HSQC_alt_pH/03.png "Spectral image" ? bmse000054 1 18 standards/NADH/nmr/bmse000054/1H_13C_HMBC_alt_pH/* "Time-domain (raw spectral data)" ? bmse000054 1 18 standards/NADH/nmr/bmse000054/spectra_png/1H_13C_HMBC_alt_pH/00.png "Spectral image" ? bmse000054 1 18 standards/NADH/nmr/bmse000054/spectra_png/1H_13C_HMBC_alt_pH/01.png "Spectral image" ? bmse000054 1 18 standards/NADH/nmr/bmse000054/spectra_png/1H_13C_HMBC_alt_pH/02.png "Spectral image" ? bmse000054 1 18 standards/NADH/nmr/bmse000054/spectra_png/1H_13C_HMBC_alt_pH/03.png "Spectral image" ? bmse000054 1 19 standards/NADH/nmr/bmse000054/HH_COSY_alt_pH/* "Time-domain (raw spectral data)" ? bmse000054 1 19 standards/NADH/nmr/bmse000054/spectra_png/HH_COSY_alt_pH/00.png "Spectral image" ? bmse000054 1 19 standards/NADH/nmr/bmse000054/spectra_png/HH_COSY_alt_pH/01.png "Spectral image" ? bmse000054 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 bmse000054 _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 ? ? ? bmse000054 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000054 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 bmse000054 _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, 0.5 mM" 1 $sample_1 bmse000054 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000054 1 3 "1D 1H" 1 $sample_1 bmse000054 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000054 1 5 "1D 13C" 1 $sample_1 bmse000054 1 6 "1D DEPT90" 1 $sample_1 bmse000054 1 7 "1D DEPT135" 1 $sample_1 bmse000054 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000054 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000054 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000054 1 11 "2D [1H,13C]-HSQC SW small" 1 $sample_1 bmse000054 1 12 "1D 1H" 1 $sample_1 bmse000054 1 13 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000054 1 14 "1D 13C" 1 $sample_1 bmse000054 1 15 "1D DEPT90" 1 $sample_1 bmse000054 1 16 "1D DEPT135" 1 $sample_1 bmse000054 1 17 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000054 1 18 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000054 1 19 "2D [1H,1H]-COSY" 1 $sample_1 bmse000054 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse000054 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 13 155.353 ? ? 1 ? ? ? C1 ? bmse000054 1 2 1 1 1 C2 C 13 142.292 ? ? 1 ? ? ? C2 ? bmse000054 1 3 1 1 1 C3 C 13 24.616 ? ? 1 ? ? ? C3 ? bmse000054 1 4 1 1 1 C4 C 13 108.079 ? ? 1 ? ? ? C4 ? bmse000054 1 5 1 1 1 C5 C 13 126.436 ? ? 1 ? ? ? C5 ? bmse000054 1 6 1 1 1 C6 C 13 141.139 ? ? 1 ? ? ? C6 ? bmse000054 1 7 1 1 1 C7 C 13 68.697 ? ? 4 ? ? ? C7 ? bmse000054 1 8 1 1 1 C7 C 13 67.926 ? ? 4 ? ? ? C7 ? bmse000054 1 9 1 1 1 C8 C 13 68.697 ? ? 4 ? ? ? C8 ? bmse000054 1 10 1 1 1 C8 C 13 67.926 ? ? 4 ? ? ? C8 ? bmse000054 1 11 1 1 1 C9 C 13 121.194 ? ? 1 ? ? ? C9 ? bmse000054 1 12 1 1 1 C10 C 13 158.055 ? ? 1 ? ? ? C10 ? bmse000054 1 13 1 1 1 C11 C 13 151.440 ? ? 1 ? ? ? C11 ? bmse000054 1 14 1 1 1 C12 C 13 86.352 ? ? 1 ? ? ? C12 ? bmse000054 1 15 1 1 1 C12 C 13 86.317 ? ? 1 ? ? ? C12 ? bmse000054 1 16 1 1 1 C12 C 13 86.282 ? ? 1 ? ? ? C12 ? bmse000054 1 17 1 1 1 C13 C 13 85.125 ? ? 1 ? ? ? C13 ? bmse000054 1 18 1 1 1 C13 C 13 85.091 ? ? 1 ? ? ? C13 ? bmse000054 1 19 1 1 1 C13 C 13 85.056 ? ? 1 ? ? ? C13 ? bmse000054 1 20 1 1 1 C14 C 13 72.953 ? ? 1 ? ? ? C14 ? bmse000054 1 21 1 1 1 C15 C 13 7.517 ? ? 4 ? ? ? C15 ? bmse000054 1 22 1 1 1 C15 C 13 73.320 ? ? 4 ? ? ? C15 ? bmse000054 1 23 1 1 1 C16 C 13 77.294 ? ? 1 ? ? ? C16 ? bmse000054 1 24 1 1 1 C17 C 13 7.517 ? ? 4 ? ? ? C17 ? bmse000054 1 25 1 1 1 C17 C 13 73.320 ? ? 4 ? ? ? C17 ? bmse000054 1 26 1 1 1 C18 C 13 89.883 ? ? 1 ? ? ? C18 ? bmse000054 1 27 1 1 1 C19 C 13 97.831 ? ? 1 ? ? ? C19 ? bmse000054 1 28 1 1 1 C20 C 13 102.556 ? ? 1 ? ? ? C20 ? bmse000054 1 29 1 1 1 C21 C 13 175.294 ? ? 1 ? ? ? C21 ? bmse000054 1 30 1 1 1 H45 H 1 8.143 ? ? 1 ? ? ? H45 ? bmse000054 1 31 1 1 1 H46 H 1 8.448 ? ? 1 ? ? ? H46 ? bmse000054 1 32 1 1 1 H47 H 1 2.702 ? ? 1 ? ? ? H47 ? bmse000054 1 33 1 1 1 H48 H 1 2.702 ? ? 1 ? ? ? H48 ? bmse000054 1 34 1 1 1 H49 H 1 4.784 ? ? 4 ? ? ? H49 ? bmse000054 1 35 1 1 1 H50 H 1 5.978 ? ? 1 ? ? ? H50 ? bmse000054 1 36 1 1 1 H51 H 1 6.925 ? ? 1 ? ? ? H51 ? bmse000054 1 37 1 1 1 H52 H 1 4.096 ? ? 4 ? ? ? H52 ? bmse000054 1 38 1 1 1 H52 H 1 4.241 ? ? 4 ? ? ? H52 ? bmse000054 1 39 1 1 1 H53 H 1 4.096 ? ? 4 ? ? ? H53 ? bmse000054 1 40 1 1 1 H53 H 1 4.241 ? ? 4 ? ? ? H53 ? bmse000054 1 41 1 1 1 H54 H 1 4.096 ? ? 4 ? ? ? H54 ? bmse000054 1 42 1 1 1 H54 H 1 4.241 ? ? 4 ? ? ? H54 ? bmse000054 1 43 1 1 1 H55 H 1 4.096 ? ? 4 ? ? ? H55 ? bmse000054 1 44 1 1 1 H55 H 1 4.241 ? ? 4 ? ? ? H55 ? bmse000054 1 45 1 1 1 H56 H 1 4.396 ? ? 1 ? ? ? H56 ? bmse000054 1 46 1 1 1 H57 H 1 4.096 ? ? 4 ? ? ? H57 ? bmse000054 1 47 1 1 1 H57 H 1 4.241 ? ? 4 ? ? ? H57 ? bmse000054 1 48 1 1 1 H58 H 1 4.522 ? ? 1 ? ? ? H58 ? bmse000054 1 49 1 1 1 H59 H 1 4.096 ? ? 4 ? ? ? H59 ? bmse000054 1 50 1 1 1 H59 H 1 4.241 ? ? 4 ? ? ? H59 ? bmse000054 1 51 1 1 1 H60 H 1 4.704 ? ? 1 ? ? ? H60 ? bmse000054 1 52 1 1 1 H61 H 1 4.096 ? ? 4 ? ? ? H61 ? bmse000054 1 53 1 1 1 H61 H 1 4.241 ? ? 4 ? ? ? H61 ? bmse000054 1 54 1 1 1 H62 H 1 6.099 ? ? 1 ? ? ? H62 ? bmse000054 1 55 1 1 1 H63 H 1 4.784 ? ? 4 ? ? ? H63 ? bmse000054 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 7 bmse000054 1 1 9 bmse000054 1 2 8 bmse000054 1 2 10 bmse000054 1 3 21 bmse000054 1 3 24 bmse000054 1 4 22 bmse000054 1 4 25 bmse000054 1 5 34 bmse000054 1 5 55 bmse000054 1 6 37 bmse000054 1 6 39 bmse000054 1 6 41 bmse000054 1 6 43 bmse000054 1 6 46 bmse000054 1 6 49 bmse000054 1 6 52 bmse000054 1 7 38 bmse000054 1 7 40 bmse000054 1 7 42 bmse000054 1 7 44 bmse000054 1 7 47 bmse000054 1 7 50 bmse000054 1 7 53 bmse000054 1 stop_ save_ save_spectral_peak_1Hp5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5 _Spectral_peak_list.Entry_ID bmse000054 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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, 0.5 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000054 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000054 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000054 1 2 ? ? bmse000054 1 3 ? ? bmse000054 1 4 ? ? bmse000054 1 5 ? ? bmse000054 1 6 ? ? bmse000054 1 7 ? ? bmse000054 1 8 ? ? bmse000054 1 9 ? ? bmse000054 1 10 ? ? bmse000054 1 11 ? ? bmse000054 1 12 ? ? bmse000054 1 13 ? ? bmse000054 1 14 ? ? bmse000054 1 15 ? ? bmse000054 1 16 ? ? bmse000054 1 17 ? ? bmse000054 1 18 ? ? bmse000054 1 19 ? ? bmse000054 1 20 ? ? bmse000054 1 21 ? ? bmse000054 1 22 ? ? bmse000054 1 23 ? ? bmse000054 1 24 ? ? bmse000054 1 25 ? ? bmse000054 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.07 ? Height bmse000054 1 2 0.05 ? Height bmse000054 1 3 0.05 ? Height bmse000054 1 4 0.05 ? Height bmse000054 1 5 0.05 ? Height bmse000054 1 6 0.02 ? Height bmse000054 1 7 0.02 ? Height bmse000054 1 8 0.04 ? Height bmse000054 1 9 0.05 ? Height bmse000054 1 10 0.03 ? Height bmse000054 1 11 0.05 ? Height bmse000054 1 12 0.02 ? Height bmse000054 1 13 0.05 ? Height bmse000054 1 14 0.08 ? Height bmse000054 1 15 0.09 ? Height bmse000054 1 16 0.04 ? Height bmse000054 1 17 0.03 ? Height bmse000054 1 18 0.02 ? Height bmse000054 1 19 0.06 ? Height bmse000054 1 20 0.01 ? Height bmse000054 1 21 0.02 ? Height bmse000054 1 22 0.02 ? Height bmse000054 1 23 0.02 ? Height bmse000054 1 24 0.01 ? Height bmse000054 1 25 0.01 ? Height bmse000054 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 8.4761 ? bmse000054 1 2 1 8.2290 ? bmse000054 1 3 1 6.9253 ? bmse000054 1 4 1 6.1286 ? bmse000054 1 5 1 6.1176 ? bmse000054 1 6 1 5.9734 ? bmse000054 1 7 1 5.9573 ? bmse000054 1 8 1 4.5081 ? bmse000054 1 9 1 4.5000 ? bmse000054 1 10 1 4.4909 ? bmse000054 1 11 1 4.3763 ? bmse000054 1 12 1 4.2682 ? bmse000054 1 13 1 4.2437 ? bmse000054 1 14 1 4.2211 ? bmse000054 1 15 1 4.2123 ? bmse000054 1 16 1 4.1837 ? bmse000054 1 17 1 4.1695 ? bmse000054 1 18 1 4.1581 ? bmse000054 1 19 1 4.0725 ? bmse000054 1 20 1 2.7898 ? bmse000054 1 21 1 2.7538 ? bmse000054 1 22 1 2.6623 ? bmse000054 1 23 1 2.6556 ? bmse000054 1 24 1 2.6253 ? bmse000054 1 25 1 2.6190 ? bmse000054 1 stop_ save_ save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000054 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '1D 1H, 2.0 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000054 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000054 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000054 2 2 ? ? bmse000054 2 3 ? ? bmse000054 2 4 ? ? bmse000054 2 5 ? ? bmse000054 2 6 ? ? bmse000054 2 7 ? ? bmse000054 2 8 ? ? bmse000054 2 9 ? ? bmse000054 2 10 ? ? bmse000054 2 11 ? ? bmse000054 2 12 ? ? bmse000054 2 13 ? ? bmse000054 2 14 ? ? bmse000054 2 15 ? ? bmse000054 2 16 ? ? bmse000054 2 17 ? ? bmse000054 2 18 ? ? bmse000054 2 19 ? ? bmse000054 2 20 ? ? bmse000054 2 21 ? ? bmse000054 2 22 ? ? bmse000054 2 23 ? ? bmse000054 2 24 ? ? bmse000054 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.56 ? Height bmse000054 2 2 0.35 ? Height bmse000054 2 3 0.38 ? Height bmse000054 2 4 0.31 ? Height bmse000054 2 5 0.30 ? Height bmse000054 2 6 0.16 ? Height bmse000054 2 7 0.16 ? Height bmse000054 2 8 0.23 ? Height bmse000054 2 9 0.30 ? Height bmse000054 2 10 0.20 ? Height bmse000054 2 11 0.31 ? Height bmse000054 2 12 0.30 ? Height bmse000054 2 13 0.47 ? Height bmse000054 2 14 0.49 ? Height bmse000054 2 15 0.25 ? Height bmse000054 2 16 0.22 ? Height bmse000054 2 17 0.14 ? Height bmse000054 2 18 0.42 ? Height bmse000054 2 19 0.09 ? Height bmse000054 2 20 0.15 ? Height bmse000054 2 21 0.13 ? Height bmse000054 2 22 0.13 ? Height bmse000054 2 23 0.08 ? Height bmse000054 2 24 0.07 ? Height bmse000054 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 8.4754 ? bmse000054 2 2 1 8.2270 ? bmse000054 2 3 1 6.9252 ? bmse000054 2 4 1 6.1281 ? bmse000054 2 5 1 6.1171 ? bmse000054 2 6 1 5.9738 ? bmse000054 2 7 1 5.9573 ? bmse000054 2 8 1 4.5087 ? bmse000054 2 9 1 4.5003 ? bmse000054 2 10 1 4.4912 ? bmse000054 2 11 1 4.3757 ? bmse000054 2 12 1 4.2446 ? bmse000054 2 13 1 4.2213 ? bmse000054 2 14 1 4.2133 ? bmse000054 2 15 1 4.1841 ? bmse000054 2 16 1 4.1697 ? bmse000054 2 17 1 4.1586 ? bmse000054 2 18 1 4.0732 ? bmse000054 2 19 1 2.7893 ? bmse000054 2 20 1 2.7532 ? bmse000054 2 21 1 2.6620 ? bmse000054 2 22 1 2.6557 ? bmse000054 2 23 1 2.6254 ? bmse000054 2 24 1 2.6196 ? bmse000054 2 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 bmse000054 _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 3 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000054 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000054 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000054 3 2 ? ? bmse000054 3 3 ? ? bmse000054 3 4 ? ? bmse000054 3 5 ? ? bmse000054 3 6 ? ? bmse000054 3 7 ? ? bmse000054 3 8 ? ? bmse000054 3 9 ? ? bmse000054 3 10 ? ? bmse000054 3 11 ? ? bmse000054 3 12 ? ? bmse000054 3 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 bmse000054 3 2 0.5 ? integration bmse000054 3 3 1 0.5 integration bmse000054 3 4 1 0.5 integration bmse000054 3 5 1 0.5 integration bmse000054 3 6 0.5 ? integration bmse000054 3 7 0.5 ? integration bmse000054 3 8 1 0.5 integration bmse000054 3 9 1 0.5 integration bmse000054 3 10 4 0.5 integration bmse000054 3 11 3 0.5 integration bmse000054 3 12 2 0.5 integration bmse000054 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 8.448 ? ? ? s bmse000054 3 2 1 8.143 ? ? ? s bmse000054 3 3 1 6.925 ? ? ? s bmse000054 3 4 1 6.099 ? ? ? d bmse000054 3 5 1 5.978 ? ? ? d bmse000054 3 6 1 4.784 ? ? ? m bmse000054 3 7 1 4.704 ? ? ? t bmse000054 3 8 1 4.522 ? ? ? t bmse000054 3 9 1 4.396 ? ? ? d bmse000054 3 10 1 4.241 ? ? ? m bmse000054 3 11 1 4.096 ? ? ? d bmse000054 3 12 1 2.702 ? ? ? q bmse000054 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 ? ? 8.448 ? ? ? 1 1 1 1 H46 ? bmse000054 3 2 1 ? ? 8.143 ? ? ? 1 1 1 1 H45 ? bmse000054 3 3 1 ? ? 6.925 ? ? ? 1 1 1 1 H51 ? bmse000054 3 4 1 ? ? 6.099 ? ? ? 1 1 1 1 H62 ? bmse000054 3 5 1 ? ? 5.978 ? ? ? 1 1 1 1 H50 ? bmse000054 3 6 1 ? ? 4.784 ? ? ? 1 1 1 1 H49 ? bmse000054 3 6 1 ? ? 4.784 ? ? ? 1 1 1 1 H63 ? bmse000054 3 7 1 ? ? 4.704 ? ? ? 1 1 1 1 H60 ? bmse000054 3 8 1 ? ? 4.522 ? ? ? 1 1 1 1 H58 ? bmse000054 3 9 1 ? ? 4.396 ? ? ? 1 1 1 1 H56 ? bmse000054 3 10 1 ? ? 4.241 ? ? ? 1 1 1 1 H52 ? bmse000054 3 10 1 ? ? 4.241 ? ? ? 1 1 1 1 H53 ? bmse000054 3 10 1 ? ? 4.241 ? ? ? 1 1 1 1 H54 ? bmse000054 3 10 1 ? ? 4.241 ? ? ? 1 1 1 1 H55 ? bmse000054 3 10 1 ? ? 4.241 ? ? ? 1 1 1 1 H59 ? bmse000054 3 10 1 ? ? 4.241 ? ? ? 1 1 1 1 H61 ? bmse000054 3 11 1 ? ? 4.096 ? ? ? 1 1 1 1 H52 ? bmse000054 3 11 1 ? ? 4.096 ? ? ? 1 1 1 1 H53 ? bmse000054 3 11 1 ? ? 4.096 ? ? ? 1 1 1 1 H54 ? bmse000054 3 11 1 ? ? 4.096 ? ? ? 1 1 1 1 H55 ? bmse000054 3 11 1 ? ? 4.096 ? ? ? 1 1 1 1 H57 ? bmse000054 3 12 1 ? ? 2.702 ? ? ? 1 1 1 1 H47 ? bmse000054 3 12 1 ? ? 2.702 ? ? ? 1 1 1 1 H48 ? bmse000054 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000054 3 2 ? ? bmse000054 3 3 ? ? bmse000054 3 4 ? ? bmse000054 3 5 ? ? bmse000054 3 6 ? ? bmse000054 3 7 ? ? bmse000054 3 8 ? ? bmse000054 3 9 ? ? bmse000054 3 10 ? ? bmse000054 3 11 ? ? bmse000054 3 12 ? ? bmse000054 3 13 ? ? bmse000054 3 14 ? ? bmse000054 3 15 ? ? bmse000054 3 16 ? ? bmse000054 3 17 ? ? bmse000054 3 18 ? ? bmse000054 3 19 ? ? bmse000054 3 20 ? ? bmse000054 3 21 ? ? bmse000054 3 22 ? ? bmse000054 3 23 ? ? bmse000054 3 24 ? ? bmse000054 3 25 ? ? bmse000054 3 26 ? ? bmse000054 3 27 ? ? bmse000054 3 28 ? ? bmse000054 3 29 ? ? bmse000054 3 30 ? ? bmse000054 3 31 ? ? bmse000054 3 32 ? ? bmse000054 3 33 ? ? bmse000054 3 34 ? ? bmse000054 3 35 ? ? bmse000054 3 36 ? ? bmse000054 3 37 ? ? bmse000054 3 38 ? ? bmse000054 3 39 ? ? bmse000054 3 40 ? ? bmse000054 3 41 ? ? bmse000054 3 42 ? ? bmse000054 3 43 ? ? bmse000054 3 44 ? ? bmse000054 3 45 ? ? bmse000054 3 46 ? ? bmse000054 3 47 ? ? bmse000054 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 128788848 ? Height bmse000054 3 2 84184056 ? Height bmse000054 3 3 83674240 ? Height bmse000054 3 4 56489548 ? Height bmse000054 3 5 59679316 ? Height bmse000054 3 6 33635412 ? Height bmse000054 3 7 35561640 ? Height bmse000054 3 8 9170968 ? Height bmse000054 3 9 11978709 ? Height bmse000054 3 10 5436779 ? Height bmse000054 3 11 10230984 ? Height bmse000054 3 12 8124985 ? Height bmse000054 3 13 10685810 ? Height bmse000054 3 14 5423629 ? Height bmse000054 3 15 18005408 ? Height bmse000054 3 16 36184876 ? Height bmse000054 3 17 20544640 ? Height bmse000054 3 18 28879586 ? Height bmse000054 3 19 47905168 ? Height bmse000054 3 20 29338228 ? Height bmse000054 3 21 37398612 ? Height bmse000054 3 22 37134020 ? Height bmse000054 3 23 14327413 ? Height bmse000054 3 24 35221656 ? Height bmse000054 3 25 34614416 ? Height bmse000054 3 26 62883036 ? Height bmse000054 3 27 57950460 ? Height bmse000054 3 28 60657876 ? Height bmse000054 3 29 16251842 ? Height bmse000054 3 30 41647396 ? Height bmse000054 3 31 44538948 ? Height bmse000054 3 32 27250498 ? Height bmse000054 3 33 86215424 ? Height bmse000054 3 34 91215792 ? Height bmse000054 3 35 12495711 ? Height bmse000054 3 36 37127676 ? Height bmse000054 3 37 39664756 ? Height bmse000054 3 38 13880154 ? Height bmse000054 3 39 16606804 ? Height bmse000054 3 40 37159780 ? Height bmse000054 3 41 29842282 ? Height bmse000054 3 42 33096530 ? Height bmse000054 3 43 14954444 ? Height bmse000054 3 44 14267468 ? Height bmse000054 3 45 43305940 ? Height bmse000054 3 46 80828696 ? Height bmse000054 3 47 42907244 ? Height bmse000054 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 8.447 ? bmse000054 3 2 1 8.141 ? bmse000054 3 3 1 6.924 ? bmse000054 3 4 1 6.103 ? bmse000054 3 5 1 6.092 ? bmse000054 3 6 1 5.985 ? bmse000054 3 7 1 5.969 ? bmse000054 3 8 1 4.803 ? bmse000054 3 9 1 4.788 ? bmse000054 3 10 1 4.780 ? bmse000054 3 11 1 4.772 ? bmse000054 3 12 1 4.764 ? bmse000054 3 13 1 4.757 ? bmse000054 3 14 1 4.749 ? bmse000054 3 15 1 4.714 ? bmse000054 3 16 1 4.703 ? bmse000054 3 17 1 4.693 ? bmse000054 3 18 1 4.528 ? bmse000054 3 19 1 4.520 ? bmse000054 3 20 1 4.510 ? bmse000054 3 21 1 4.398 ? bmse000054 3 22 1 4.393 ? bmse000054 3 23 1 4.300 ? bmse000054 3 24 1 4.278 ? bmse000054 3 25 1 4.274 ? bmse000054 3 26 1 4.247 ? bmse000054 3 27 1 4.236 ? bmse000054 3 28 1 4.233 ? bmse000054 3 29 1 4.223 ? bmse000054 3 30 1 4.205 ? bmse000054 3 31 1 4.191 ? bmse000054 3 32 1 4.180 ? bmse000054 3 33 1 4.098 ? bmse000054 3 34 1 4.093 ? bmse000054 3 35 1 3.686 ? bmse000054 3 36 1 3.673 ? bmse000054 3 37 1 3.659 ? bmse000054 3 38 1 3.645 ? bmse000054 3 39 1 2.766 ? bmse000054 3 40 1 2.731 ? bmse000054 3 41 1 2.675 ? bmse000054 3 42 1 2.669 ? bmse000054 3 43 1 2.638 ? bmse000054 3 44 1 2.633 ? bmse000054 3 45 1 1.208 ? bmse000054 3 46 1 1.193 ? bmse000054 3 47 1 1.180 ? bmse000054 3 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 bmse000054 _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 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000054 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000054 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000054 4 2 ? ? bmse000054 4 3 ? ? bmse000054 4 4 ? ? bmse000054 4 5 ? ? bmse000054 4 6 ? ? bmse000054 4 7 ? ? bmse000054 4 8 ? ? bmse000054 4 9 ? ? bmse000054 4 10 ? ? bmse000054 4 11 ? ? bmse000054 4 12 ? ? bmse000054 4 13 ? ? bmse000054 4 14 ? ? bmse000054 4 15 ? ? bmse000054 4 16 ? ? bmse000054 4 17 ? ? bmse000054 4 18 ? ? bmse000054 4 19 ? ? bmse000054 4 20 ? ? bmse000054 4 21 ? ? bmse000054 4 22 ? ? bmse000054 4 23 ? ? bmse000054 4 24 ? ? bmse000054 4 25 ? ? bmse000054 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 1 175.294 ? ? ? ? bmse000054 4 2 1 158.055 ? ? ? ? bmse000054 4 3 1 155.353 ? ? ? ? bmse000054 4 4 1 151.440 ? ? ? ? bmse000054 4 5 1 142.292 ? ? ? ? bmse000054 4 6 1 141.139 ? ? ? ? bmse000054 4 7 1 126.436 ? ? ? ? bmse000054 4 8 1 121.194 ? ? ? ? bmse000054 4 9 1 108.079 ? ? ? ? bmse000054 4 10 1 102.556 ? ? ? ? bmse000054 4 11 1 97.831 ? ? ? ? bmse000054 4 12 1 89.883 ? ? ? ? bmse000054 4 13 1 86.352 ? ? ? ? bmse000054 4 14 1 86.317 ? ? ? ? bmse000054 4 15 1 86.282 ? ? ? ? bmse000054 4 16 1 85.125 ? ? ? ? bmse000054 4 17 1 85.091 ? ? ? ? bmse000054 4 18 1 85.056 ? ? ? ? bmse000054 4 19 1 77.294 ? ? ? ? bmse000054 4 20 1 73.517 ? ? ? ? bmse000054 4 21 1 73.320 ? ? ? ? bmse000054 4 22 1 72.953 ? ? ? ? bmse000054 4 23 1 68.697 ? ? ? ? bmse000054 4 24 1 67.926 ? ? ? ? bmse000054 4 25 1 24.616 ? ? ? ? bmse000054 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 ? ? 175.294 ? ? ? 1 1 1 1 C21 ? bmse000054 4 2 1 ? ? 158.055 ? ? ? 1 1 1 1 C10 ? bmse000054 4 3 1 ? ? 155.353 ? ? ? 1 1 1 1 C1 ? bmse000054 4 4 1 ? ? 151.440 ? ? ? 1 1 1 1 C11 ? bmse000054 4 5 1 ? ? 142.292 ? ? ? 1 1 1 1 C2 ? bmse000054 4 6 1 ? ? 141.139 ? ? ? 1 1 1 1 C6 ? bmse000054 4 7 1 ? ? 126.436 ? ? ? 1 1 1 1 C5 ? bmse000054 4 8 1 ? ? 121.194 ? ? ? 1 1 1 1 C9 ? bmse000054 4 9 1 ? ? 108.079 ? ? ? 1 1 1 1 C4 ? bmse000054 4 10 1 ? ? 102.556 ? ? ? 1 1 1 1 C20 ? bmse000054 4 11 1 ? ? 97.831 ? ? ? 1 1 1 1 C19 ? bmse000054 4 12 1 ? ? 89.883 ? ? ? 1 1 1 1 C18 ? bmse000054 4 13 1 ? ? 86.352 ? ? ? 1 1 1 1 C12 ? bmse000054 4 14 1 ? ? 86.317 ? ? ? 1 1 1 1 C12 ? bmse000054 4 15 1 ? ? 86.282 ? ? ? 1 1 1 1 C12 ? bmse000054 4 16 1 ? ? 85.125 ? ? ? 1 1 1 1 C13 ? bmse000054 4 17 1 ? ? 85.091 ? ? ? 1 1 1 1 C13 ? bmse000054 4 18 1 ? ? 85.056 ? ? ? 1 1 1 1 C13 ? bmse000054 4 19 1 ? ? 77.294 ? ? ? 1 1 1 1 C16 ? bmse000054 4 20 1 ? ? 73.517 ? ? ? 1 1 1 1 C15 ? bmse000054 4 20 1 ? ? 73.517 ? ? ? 1 1 1 1 C17 ? bmse000054 4 21 1 ? ? 73.320 ? ? ? 1 1 1 1 C15 ? bmse000054 4 21 1 ? ? 73.320 ? ? ? 1 1 1 1 C17 ? bmse000054 4 22 1 ? ? 72.953 ? ? ? 1 1 1 1 C14 ? bmse000054 4 23 1 ? ? 68.697 ? ? ? 1 1 1 1 C7 ? bmse000054 4 23 1 ? ? 68.697 ? ? ? 1 1 1 1 C8 ? bmse000054 4 24 1 ? ? 67.926 ? ? ? 1 1 1 1 C7 ? bmse000054 4 24 1 ? ? 67.926 ? ? ? 1 1 1 1 C8 ? bmse000054 4 25 1 ? ? 24.616 ? ? ? 1 1 1 1 C3 ? bmse000054 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000054 4 2 ? ? bmse000054 4 3 ? ? bmse000054 4 4 ? ? bmse000054 4 5 ? ? bmse000054 4 6 ? ? bmse000054 4 7 ? ? bmse000054 4 8 ? ? bmse000054 4 9 ? ? bmse000054 4 10 ? ? bmse000054 4 11 ? ? bmse000054 4 12 ? ? bmse000054 4 13 ? ? bmse000054 4 14 ? ? bmse000054 4 15 ? ? bmse000054 4 16 ? ? bmse000054 4 17 ? ? bmse000054 4 18 ? ? bmse000054 4 19 ? ? bmse000054 4 20 ? ? bmse000054 4 21 ? ? bmse000054 4 22 ? ? bmse000054 4 23 ? ? bmse000054 4 24 ? ? bmse000054 4 25 ? ? bmse000054 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 65193816 ? Height bmse000054 4 2 55554516 ? Height bmse000054 4 3 73845960 ? Height bmse000054 4 4 60541068 ? Height bmse000054 4 5 70700256 ? Height bmse000054 4 6 73715552 ? Height bmse000054 4 7 70945976 ? Height bmse000054 4 8 59499324 ? Height bmse000054 4 9 69003360 ? Height bmse000054 4 10 92593232 ? Height bmse000054 4 11 95341120 ? Height bmse000054 4 12 91715320 ? Height bmse000054 4 13 35322604 ? Height bmse000054 4 14 24758764 ? Height bmse000054 4 15 38398972 ? Height bmse000054 4 16 24555400 ? Height bmse000054 4 17 101207344 ? Height bmse000054 4 18 107993992 ? Height bmse000054 4 19 99196632 ? Height bmse000054 4 20 88566280 ? Height bmse000054 4 21 38706660 ? Height bmse000054 4 22 38198024 ? Height bmse000054 4 23 102497824 ? Height bmse000054 4 24 74250024 ? Height bmse000054 4 25 131094304 ? Height bmse000054 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 175.307 ? bmse000054 4 2 1 158.072 ? bmse000054 4 3 1 155.370 ? bmse000054 4 4 1 151.451 ? bmse000054 4 5 1 142.311 ? bmse000054 4 6 1 141.158 ? bmse000054 4 7 1 126.455 ? bmse000054 4 8 1 121.212 ? bmse000054 4 9 1 108.089 ? bmse000054 4 10 1 102.572 ? bmse000054 4 11 1 97.844 ? bmse000054 4 12 1 89.903 ? bmse000054 4 13 1 86.330 ? bmse000054 4 14 1 85.139 ? bmse000054 4 15 1 85.105 ? bmse000054 4 16 1 85.069 ? bmse000054 4 17 1 77.305 ? bmse000054 4 18 1 73.535 ? bmse000054 4 19 1 73.331 ? bmse000054 4 20 1 72.968 ? bmse000054 4 21 1 68.712 ? bmse000054 4 22 1 67.943 ? bmse000054 4 23 1 60.216 ? bmse000054 4 24 1 24.630 ? bmse000054 4 25 1 19.588 ? bmse000054 4 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 bmse000054 _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 '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000054 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 ? ? bmse000054 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000054 5 2 ? ? bmse000054 5 3 ? ? bmse000054 5 4 ? ? bmse000054 5 5 ? ? bmse000054 5 6 ? ? bmse000054 5 7 ? ? bmse000054 5 8 ? ? bmse000054 5 9 ? ? bmse000054 5 10 ? ? bmse000054 5 11 ? ? bmse000054 5 12 ? ? bmse000054 5 13 ? ? bmse000054 5 14 ? ? bmse000054 5 15 ? ? bmse000054 5 16 ? ? bmse000054 5 17 ? ? bmse000054 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 1 155.349 ? ? ? ? bmse000054 5 2 1 142.289 ? ? ? ? bmse000054 5 3 1 141.138 ? ? ? ? bmse000054 5 4 1 126.430 ? ? ? ? bmse000054 5 5 1 108.079 ? ? ? ? bmse000054 5 6 1 97.828 ? ? ? ? bmse000054 5 7 1 89.882 ? ? ? ? bmse000054 5 8 1 86.350 ? ? ? ? bmse000054 5 9 1 86.315 ? ? ? ? bmse000054 5 10 1 86.280 ? ? ? ? bmse000054 5 11 1 85.123 ? ? ? ? bmse000054 5 12 1 85.089 ? ? ? ? bmse000054 5 13 1 85.054 ? ? ? ? bmse000054 5 14 1 77.293 ? ? ? ? bmse000054 5 15 1 73.516 ? ? ? ? bmse000054 5 16 1 73.320 ? ? ? ? bmse000054 5 17 1 72.952 ? ? ? ? bmse000054 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 ? ? 155.349 ? ? ? 1 1 1 1 C1 ? bmse000054 5 2 1 ? ? 142.289 ? ? ? 1 1 1 1 C2 ? bmse000054 5 3 1 ? ? 141.138 ? ? ? 1 1 1 1 C6 ? bmse000054 5 4 1 ? ? 126.430 ? ? ? 1 1 1 1 C5 ? bmse000054 5 5 1 ? ? 108.079 ? ? ? 1 1 1 1 C4 ? bmse000054 5 6 1 ? ? 97.828 ? ? ? 1 1 1 1 C19 ? bmse000054 5 7 1 ? ? 89.882 ? ? ? 1 1 1 1 C18 ? bmse000054 5 8 1 ? ? 86.350 ? ? ? 1 1 1 1 C12 ? bmse000054 5 9 1 ? ? 86.315 ? ? ? 1 1 1 1 C12 ? bmse000054 5 10 1 ? ? 86.280 ? ? ? 1 1 1 1 C12 ? bmse000054 5 11 1 ? ? 85.123 ? ? ? 1 1 1 1 C13 ? bmse000054 5 12 1 ? ? 85.089 ? ? ? 1 1 1 1 C13 ? bmse000054 5 13 1 ? ? 85.054 ? ? ? 1 1 1 1 C13 ? bmse000054 5 14 1 ? ? 77.293 ? ? ? 1 1 1 1 C16 ? bmse000054 5 15 1 ? ? 73.516 ? ? ? 1 1 1 1 C15 ? bmse000054 5 15 1 ? ? 73.516 ? ? ? 1 1 1 1 C17 ? bmse000054 5 16 1 ? ? 73.320 ? ? ? 1 1 1 1 C15 ? bmse000054 5 16 1 ? ? 73.320 ? ? ? 1 1 1 1 C17 ? bmse000054 5 17 1 ? ? 72.952 ? ? ? 1 1 1 1 C14 ? bmse000054 5 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 bmse000054 _Spectral_peak_list.ID 6 _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 7 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000054 6 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 ? ? bmse000054 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000054 6 2 ? ? bmse000054 6 3 ? ? bmse000054 6 4 ? ? bmse000054 6 5 ? ? bmse000054 6 6 ? ? bmse000054 6 7 ? ? bmse000054 6 8 ? ? bmse000054 6 9 ? ? bmse000054 6 10 ? ? bmse000054 6 11 ? ? bmse000054 6 12 ? ? bmse000054 6 13 ? ? bmse000054 6 14 ? ? bmse000054 6 15 ? ? bmse000054 6 16 ? ? bmse000054 6 17 ? ? bmse000054 6 18 ? ? bmse000054 6 19 ? ? bmse000054 6 20 ? ? bmse000054 6 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 1 155.346 ? positive ? ? bmse000054 6 2 1 142.286 ? positive ? ? bmse000054 6 3 1 141.135 ? positive ? ? bmse000054 6 4 1 126.427 ? positive ? ? bmse000054 6 5 1 108.075 ? positive ? ? bmse000054 6 6 1 97.824 ? positive ? ? bmse000054 6 7 1 89.878 ? positive ? ? bmse000054 6 8 1 86.346 ? positive ? ? bmse000054 6 9 1 86.311 ? positive ? ? bmse000054 6 10 1 86.276 ? positive ? ? bmse000054 6 11 1 85.119 ? positive ? ? bmse000054 6 12 1 85.085 ? positive ? ? bmse000054 6 13 1 85.051 ? positive ? ? bmse000054 6 14 1 77.289 ? positive ? ? bmse000054 6 15 1 73.511 ? positive ? ? bmse000054 6 16 1 73.315 ? positive ? ? bmse000054 6 17 1 72.948 ? positive ? ? bmse000054 6 18 1 68.692 ? negative ? ? bmse000054 6 19 1 67.920 ? negative ? ? bmse000054 6 20 1 24.610 ? negative ? ? bmse000054 6 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 ? ? 155.346 ? ? ? 1 1 1 1 C1 ? bmse000054 6 2 1 ? ? 142.286 ? ? ? 1 1 1 1 C2 ? bmse000054 6 3 1 ? ? 141.135 ? ? ? 1 1 1 1 C6 ? bmse000054 6 4 1 ? ? 126.427 ? ? ? 1 1 1 1 C5 ? bmse000054 6 5 1 ? ? 108.075 ? ? ? 1 1 1 1 C4 ? bmse000054 6 6 1 ? ? 97.824 ? ? ? 1 1 1 1 C19 ? bmse000054 6 7 1 ? ? 89.878 ? ? ? 1 1 1 1 C18 ? bmse000054 6 8 1 ? ? 86.346 ? ? ? 1 1 1 1 C12 ? bmse000054 6 9 1 ? ? 86.311 ? ? ? 1 1 1 1 C12 ? bmse000054 6 10 1 ? ? 86.276 ? ? ? 1 1 1 1 C12 ? bmse000054 6 11 1 ? ? 85.119 ? ? ? 1 1 1 1 C13 ? bmse000054 6 12 1 ? ? 85.085 ? ? ? 1 1 1 1 C13 ? bmse000054 6 13 1 ? ? 85.051 ? ? ? 1 1 1 1 C13 ? bmse000054 6 14 1 ? ? 77.289 ? ? ? 1 1 1 1 C16 ? bmse000054 6 15 1 ? ? 73.511 ? ? ? 1 1 1 1 C15 ? bmse000054 6 15 1 ? ? 73.511 ? ? ? 1 1 1 1 C17 ? bmse000054 6 16 1 ? ? 73.315 ? ? ? 1 1 1 1 C15 ? bmse000054 6 16 1 ? ? 73.315 ? ? ? 1 1 1 1 C17 ? bmse000054 6 17 1 ? ? 72.948 ? ? ? 1 1 1 1 C14 ? bmse000054 6 18 1 ? ? 68.692 ? ? ? 1 1 1 1 C7 ? bmse000054 6 18 1 ? ? 68.692 ? ? ? 1 1 1 1 C8 ? bmse000054 6 19 1 ? ? 67.920 ? ? ? 1 1 1 1 C7 ? bmse000054 6 19 1 ? ? 67.920 ? ? ? 1 1 1 1 C8 ? bmse000054 6 20 1 ? ? 24.610 ? ? ? 1 1 1 1 C3 ? bmse000054 6 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 bmse000054 _Spectral_peak_list.ID 7 _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 8 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000054 7 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000054 7 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 ? ? bmse000054 7 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000054 7 2 ? ? bmse000054 7 3 ? ? bmse000054 7 4 ? ? bmse000054 7 5 ? ? bmse000054 7 6 ? ? bmse000054 7 7 ? ? bmse000054 7 8 ? ? bmse000054 7 9 ? ? bmse000054 7 10 ? ? bmse000054 7 11 ? ? bmse000054 7 12 ? ? bmse000054 7 13 ? ? bmse000054 7 14 ? ? bmse000054 7 15 ? ? bmse000054 7 16 ? ? bmse000054 7 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 8.455 ? ? ? 1JCH bmse000054 7 1 2 142.248 ? ? ? 1JCH bmse000054 7 2 1 6.933 ? ? ? 1JCH bmse000054 7 2 2 141.107 ? ? ? 1JCH bmse000054 7 3 1 5.982 ? ? ? 1JCH bmse000054 7 3 2 126.339 ? ? ? 1JCH bmse000054 7 4 1 4.770 ? ? ? 1JCH bmse000054 7 4 2 108.063 ? ? ? 1JCH bmse000054 7 5 1 4.801 ? ? ? 1JCH bmse000054 7 5 2 97.777 ? ? ? 1JCH bmse000054 7 6 1 6.103 ? ? ? 1JCH bmse000054 7 6 2 89.853 ? ? ? 1JCH bmse000054 7 7 1 4.401 ? ? ? 1JCH bmse000054 7 7 2 86.365 ? ? ? 1JCH bmse000054 7 8 1 4.109 ? ? ? 1JCH bmse000054 7 8 2 85.066 ? ? ? 1JCH bmse000054 7 9 1 4.710 ? ? ? 1JCH bmse000054 7 9 2 77.323 ? ? ? 1JCH bmse000054 7 10 1 4.200 ? ? ? 1JCH bmse000054 7 10 2 73.481 ? ? ? 1JCH bmse000054 7 11 1 4.243 ? ? ? 1JCH bmse000054 7 11 2 73.311 ? ? ? 1JCH bmse000054 7 12 1 4.524 ? ? ? 1JCH bmse000054 7 12 2 72.941 ? ? ? 1JCH bmse000054 7 13 1 4.094 ? ? ? 1JCH bmse000054 7 13 2 68.684 ? ? ? 1JCH bmse000054 7 14 1 4.262 ? ? ? 1JCH bmse000054 7 14 2 67.921 ? ? ? 1JCH bmse000054 7 15 1 2.737 ? ? ? 1JCH bmse000054 7 15 2 24.633 ? ? ? 1JCH bmse000054 7 16 1 2.676 ? ? ? 1JCH bmse000054 7 16 2 24.633 ? ? ? 1JCH bmse000054 7 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 ? ? 8.455 ? ? ? 1 1 1 1 H46 ? bmse000054 7 1 2 ? ? 142.248 ? ? ? 1 1 1 1 C2 ? bmse000054 7 2 1 ? ? 6.933 ? ? ? 1 1 1 1 H51 ? bmse000054 7 2 2 ? ? 141.107 ? ? ? 1 1 1 1 C6 ? bmse000054 7 3 1 ? ? 5.982 ? ? ? 1 1 1 1 H50 ? bmse000054 7 3 2 ? ? 126.339 ? ? ? 1 1 1 1 C5 ? bmse000054 7 4 1 ? ? 4.770 ? ? ? 1 1 1 1 H49 ? bmse000054 7 4 2 ? ? 108.063 ? ? ? 1 1 1 1 C4 ? bmse000054 7 5 1 ? ? 4.801 ? ? ? 1 1 1 1 H63 ? bmse000054 7 5 2 ? ? 97.777 ? ? ? 1 1 1 1 C19 ? bmse000054 7 6 1 ? ? 6.103 ? ? ? 1 1 1 1 H62 ? bmse000054 7 6 2 ? ? 89.853 ? ? ? 1 1 1 1 C18 ? bmse000054 7 7 1 ? ? 4.401 ? ? ? 1 1 1 1 H56 ? bmse000054 7 7 2 ? ? 86.365 ? ? ? 1 1 1 1 C12 ? bmse000054 7 8 1 ? ? 4.109 ? ? ? 1 1 1 1 H57 ? bmse000054 7 8 2 ? ? 85.066 ? ? ? 1 1 1 1 C13 ? bmse000054 7 9 1 ? ? 4.710 ? ? ? 1 1 1 1 H60 ? bmse000054 7 9 2 ? ? 77.323 ? ? ? 1 1 1 1 C16 ? bmse000054 7 10 1 ? ? 4.200 ? ? ? 1 1 1 1 H59 ? bmse000054 7 10 1 ? ? 4.200 ? ? ? 1 1 1 1 H61 ? bmse000054 7 10 2 ? ? 73.481 ? ? ? 1 1 1 1 C15 ? bmse000054 7 10 2 ? ? 73.481 ? ? ? 1 1 1 1 C17 ? bmse000054 7 11 1 ? ? 4.243 ? ? ? 1 1 1 1 H59 ? bmse000054 7 11 1 ? ? 4.243 ? ? ? 1 1 1 1 H61 ? bmse000054 7 11 2 ? ? 73.311 ? ? ? 1 1 1 1 C15 ? bmse000054 7 11 2 ? ? 73.311 ? ? ? 1 1 1 1 C17 ? bmse000054 7 12 1 ? ? 4.524 ? ? ? 1 1 1 1 H58 ? bmse000054 7 12 2 ? ? 72.941 ? ? ? 1 1 1 1 C14 ? bmse000054 7 13 1 ? ? 4.094 ? ? ? 1 1 1 1 H52 ? bmse000054 7 13 1 ? ? 4.094 ? ? ? 1 1 1 1 H53 ? bmse000054 7 13 1 ? ? 4.094 ? ? ? 1 1 1 1 H54 ? bmse000054 7 13 1 ? ? 4.094 ? ? ? 1 1 1 1 H55 ? bmse000054 7 13 2 ? ? 68.684 ? ? ? 1 1 1 1 C7 ? bmse000054 7 13 2 ? ? 68.684 ? ? ? 1 1 1 1 C8 ? bmse000054 7 14 1 ? ? 4.262 ? ? ? 1 1 1 1 H52 ? bmse000054 7 14 1 ? ? 4.262 ? ? ? 1 1 1 1 H53 ? bmse000054 7 14 1 ? ? 4.262 ? ? ? 1 1 1 1 H54 ? bmse000054 7 14 1 ? ? 4.262 ? ? ? 1 1 1 1 H55 ? bmse000054 7 14 2 ? ? 67.921 ? ? ? 1 1 1 1 C7 ? bmse000054 7 14 2 ? ? 67.921 ? ? ? 1 1 1 1 C8 ? bmse000054 7 15 1 ? ? 2.737 ? ? ? 1 1 1 1 H47 ? bmse000054 7 15 1 ? ? 2.737 ? ? ? 1 1 1 1 H48 ? bmse000054 7 15 2 ? ? 24.633 ? ? ? 1 1 1 1 C3 ? bmse000054 7 16 1 ? ? 2.676 ? ? ? 1 1 1 1 H47 ? bmse000054 7 16 1 ? ? 2.676 ? ? ? 1 1 1 1 H48 ? bmse000054 7 16 2 ? ? 24.633 ? ? ? 1 1 1 1 C3 ? bmse000054 7 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000054 _Spectral_peak_list.ID 8 _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 9 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000054 8 2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000054 8 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 ? ? bmse000054 8 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000054 8 2 ? ? bmse000054 8 3 ? ? bmse000054 8 4 ? ? bmse000054 8 5 ? ? bmse000054 8 6 ? ? bmse000054 8 7 ? ? bmse000054 8 8 ? ? bmse000054 8 9 ? ? bmse000054 8 10 ? ? bmse000054 8 11 ? ? bmse000054 8 12 ? ? bmse000054 8 13 ? ? bmse000054 8 14 ? ? bmse000054 8 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 2.658 ? ? ? LR bmse000054 8 1 2 102.569 ? ? ? LR bmse000054 8 2 1 2.658 ? ? ? LR bmse000054 8 2 2 108.115 ? ? ? LR bmse000054 8 3 1 2.658 ? ? ? LR bmse000054 8 3 2 126.465 ? ? ? LR bmse000054 8 4 1 2.658 ? ? ? LR bmse000054 8 4 2 141.065 ? ? ? LR bmse000054 8 5 1 2.658 ? ? ? LR bmse000054 8 5 2 175.156 ? ? ? LR bmse000054 8 6 1 6.924 ? ? ? LR bmse000054 8 6 2 175.188 ? ? ? LR bmse000054 8 7 1 6.923 ? ? ? LR bmse000054 8 7 2 126.463 ? ? ? LR bmse000054 8 8 1 6.922 ? ? ? LR bmse000054 8 8 2 102.391 ? ? ? LR bmse000054 8 9 1 6.922 ? ? ? LR bmse000054 8 9 2 97.829 ? ? ? LR bmse000054 8 10 1 6.097 ? ? ? LR bmse000054 8 10 2 77.302 ? ? ? LR bmse000054 8 11 1 6.099 ? ? ? LR bmse000054 8 11 2 151.450 ? ? ? LR bmse000054 8 12 1 6.099 ? ? ? LR bmse000054 8 12 2 142.215 ? ? ? LR bmse000054 8 13 1 6.101 ? ? ? LR bmse000054 8 13 2 86.220 ? ? ? LR bmse000054 8 14 1 6.100 ? ? ? LR bmse000054 8 14 2 72.951 ? ? ? LR bmse000054 8 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 ? ? 2.658 ? ? ? 1 1 1 1 H47 ? bmse000054 8 1 1 ? ? 2.658 ? ? ? 1 1 1 1 H48 ? bmse000054 8 1 2 ? ? 102.569 ? ? ? 1 1 1 1 C20 ? bmse000054 8 2 1 ? ? 2.658 ? ? ? 1 1 1 1 H47 ? bmse000054 8 2 1 ? ? 2.658 ? ? ? 1 1 1 1 H48 ? bmse000054 8 2 2 ? ? 108.115 ? ? ? 1 1 1 1 C4 ? bmse000054 8 3 1 ? ? 2.658 ? ? ? 1 1 1 1 H47 ? bmse000054 8 3 1 ? ? 2.658 ? ? ? 1 1 1 1 H48 ? bmse000054 8 3 2 ? ? 126.465 ? ? ? 1 1 1 1 C5 ? bmse000054 8 4 1 ? ? 2.658 ? ? ? 1 1 1 1 H47 ? bmse000054 8 4 1 ? ? 2.658 ? ? ? 1 1 1 1 H48 ? bmse000054 8 4 2 ? ? 141.065 ? ? ? 1 1 1 1 C6 ? bmse000054 8 5 1 ? ? 2.658 ? ? ? 1 1 1 1 H47 ? bmse000054 8 5 1 ? ? 2.658 ? ? ? 1 1 1 1 H48 ? bmse000054 8 5 2 ? ? 175.156 ? ? ? 1 1 1 1 C21 ? bmse000054 8 6 1 ? ? 6.924 ? ? ? 1 1 1 1 H51 ? bmse000054 8 6 2 ? ? 175.188 ? ? ? 1 1 1 1 C21 ? bmse000054 8 7 1 ? ? 6.923 ? ? ? 1 1 1 1 H51 ? bmse000054 8 7 2 ? ? 126.463 ? ? ? 1 1 1 1 C5 ? bmse000054 8 8 1 ? ? 6.922 ? ? ? 1 1 1 1 H51 ? bmse000054 8 8 2 ? ? 102.391 ? ? ? 1 1 1 1 C20 ? bmse000054 8 9 1 ? ? 6.922 ? ? ? 1 1 1 1 H51 ? bmse000054 8 9 2 ? ? 97.829 ? ? ? 1 1 1 1 C19 ? bmse000054 8 10 1 ? ? 6.097 ? ? ? 1 1 1 1 H62 ? bmse000054 8 10 2 ? ? 77.302 ? ? ? 1 1 1 1 C16 ? bmse000054 8 11 1 ? ? 6.099 ? ? ? 1 1 1 1 H62 ? bmse000054 8 11 2 ? ? 151.450 ? ? ? 1 1 1 1 C11 ? bmse000054 8 12 1 ? ? 6.099 ? ? ? 1 1 1 1 H62 ? bmse000054 8 12 2 ? ? 142.215 ? ? ? 1 1 1 1 C2 ? bmse000054 8 13 1 ? ? 6.101 ? ? ? 1 1 1 1 H62 ? bmse000054 8 13 2 ? ? 86.220 ? ? ? 1 1 1 1 C12 ? bmse000054 8 14 1 ? ? 6.100 ? ? ? 1 1 1 1 H62 ? bmse000054 8 14 2 ? ? 72.951 ? ? ? 1 1 1 1 C14 ? bmse000054 8 stop_ save_