data_bmse000053 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000053 _Entry.Title NAD _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 NAD 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. ? ? bmse000053 2 Mark Anderson M. E. ? bmse000053 3 John Markley J. L. ? bmse000053 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 bmse000053 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000053 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 25 bmse000053 "1H chemical shifts" 30 bmse000053 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" bmse000053 2 2007-02-13 2007-02-12 update Author "Assignments provided by students of Professor Catherine Bougault" bmse000053 3 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000053 4 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000053 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000053 6 2008-03-27 2008-03-27 update BMRB "Removed bad HH_tocsy data" bmse000053 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000053 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000053 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000053 10 2010-11-08 2010-11-08 update BMRB "Reset sweep widths to those found in parameter files" bmse000053 11 2010-11-09 2010-11-09 update BMRB "Set NMR_STAR_version to correct version" bmse000053 12 2010-11-30 2010-11-30 update BMRB "Added 3 PDB IDs to Chem_comp_db_link" bmse000053 13 2010-12-21 2010-12-21 update BMRB "Removed previous assigned chemical shifts and peak lists" bmse000053 14 2010-12-21 2010-12-21 update BMRB "Replaced spectral data with new data and images" bmse000053 15 2011-01-28 2011-01-28 update BMRB ; Reset Formula, Formula_weight, Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C, Formula_mono_iso_wt_15N, Formula_mono_iso_wt_13C_15N ; bmse000053 16 2011-02-11 2011-02-11 update BMRB "Reprocessed assignments for new data" bmse000053 17 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000053 18 2011-05-20 2011-05-20 update BMRB "Replaced spectral data with new data and images" bmse000053 19 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000053 20 2011-09-28 2011-09-28 update BMRB "Fixed name, sample, and/or conditions in spectral peaks" bmse000053 21 2011-10-03 2011-10-03 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000053 22 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000053 23 2012-07-19 2012-07-19 update BMRB "removed existing assignments, existing spectral peaks" bmse000053 24 2012-07-19 2012-07-19 update BMRB "Updating transitions; fixed peak description" bmse000053 25 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000053 26 2012-07-26 2012-07-26 update BMRB "Added HSQC with short sweep widths to experiment list" bmse000053 27 2012-09-12 2012-09-12 update BMRB "Fixed erroneous sample label for 2mM 1H spectral loop" bmse000053 28 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164901 to database loop" bmse000053 29 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000053 30 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000053 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000053 _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. ? bmse000053 1 2 T. Barrett T. ? ? bmse000053 1 3 D. Benson D. A. ? bmse000053 1 4 S. Bryant S. H. ? bmse000053 1 5 K. Canese K. ? ? bmse000053 1 6 V. Chetvenin V. ? ? bmse000053 1 7 D. Church D. M. ? bmse000053 1 8 M. DiCuccio M. ? ? bmse000053 1 9 R. Edgar R. ? ? bmse000053 1 10 S. Federhen S. ? ? bmse000053 1 11 L. Geer L. Y. ? bmse000053 1 12 W. Helmberg W. ? ? bmse000053 1 13 Y. Kapustin Y. ? ? bmse000053 1 14 D. Kenton D. L. ? bmse000053 1 15 O. Khovayko O. ? ? bmse000053 1 16 D. Lipman D. J. ? bmse000053 1 17 T. Madden T. L. ? bmse000053 1 18 D. Maglott D. R. ? bmse000053 1 19 J. Ostell J. ? ? bmse000053 1 20 K. Pruitt K. D. ? bmse000053 1 21 G. Schuler G. D. ? bmse000053 1 22 L. Schriml L. M. ? bmse000053 1 23 E. Sequeira E. ? ? bmse000053 1 24 S. Sherry S. T. ? bmse000053 1 25 K. Sirotkin K. ? ? bmse000053 1 26 A. Souvorov A. ? ? bmse000053 1 27 G. Starchenko G. ? ? bmse000053 1 28 T. Suzek T. O. ? bmse000053 1 29 R. Tatusov R. ? ? bmse000053 1 30 T. Tatusova T. A. ? bmse000053 1 31 L. Bagner L. ? ? bmse000053 1 32 E. Yaschenko E. ? ? bmse000053 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000053 _Assembly.ID 1 _Assembly.Name NAD _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 NAD 1 $NAD yes native no no . . . bmse000053 1 stop_ save_ save_NAD _Entity.Sf_category entity _Entity.Sf_framecode NAD _Entity.Entry_ID bmse000053 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name NAD _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 bmse000053 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 bmse000053 _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 $NAD . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000053 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 bmse000053 _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 $NAD . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000053 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000053 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name NAD _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C21H27N7O14P2/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/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/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 H28 N7 O14 P2 +' _Chem_comp.Formula_weight 664.433042 _Chem_comp.Formula_mono_iso_wt_nat 664.1169466646 _Chem_comp.Formula_mono_iso_wt_13C 685.1873982584 _Chem_comp.Formula_mono_iso_wt_15N 671.096190917 _Chem_comp.Formula_mono_iso_wt_13C_15N 692.1666425108 _Chem_comp.Image_file_name standards/NAD/lit/3305.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/NAD/lit/3305.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 "Nicotinamide dinucleotide" synonym bmse000053 1 "Codehydrase I" synonym bmse000053 1 DPN synonym bmse000053 1 "Nicotineamide adenine dinucleotide" synonym bmse000053 1 "beta-Nicotinamide adenine dinucleotide" synonym bmse000053 1 "Nicotinamide adenine dinucleotide" synonym bmse000053 1 "Nadide [USAN:BAN:INN:JAN]" synonym bmse000053 1 Enzopride synonym bmse000053 1 CO-1 synonym bmse000053 1 "Oxidized diphosphopyridine nucleotide" synonym bmse000053 1 NAD+ synonym bmse000053 1 NAD synonym bmse000053 1 "Nicotinamide-adenine dinucleotide" synonym bmse000053 1 "beta-Diphosphopyridine nucleotide" synonym bmse000053 1 ; Adenosine 5'-(trihydrogen diphosphate), P'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium hydroxide, inner salt ; synonym bmse000053 1 Nadide synonym bmse000053 1 ; Pyridinium, 3-carbamoyl-1-beta-D-ribofuranosyl-, hydroxide, 5'-ester with adenosine 5'-5'-(trihydrogen pyrophosphate), inner salt ; synonym bmse000053 1 beta-NAD synonym bmse000053 1 "Codehydrogenase I" synonym bmse000053 1 "Diphosphopyridine nucleotide" synonym bmse000053 1 "Nadidum [INN-Latin]" synonym bmse000053 1 "Pyridine, nucleotide diphosphate" synonym bmse000053 1 beta-NAD+ synonym bmse000053 1 "Coenzyme I" synonym bmse000053 1 ; Adenosine 5'-(trihydrogen diphosphate), P'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt ; synonym bmse000053 1 "Nadida [INN-Spanish]" synonym bmse000053 1 "Cozymase I" synonym bmse000053 1 NADIDE synonym bmse000053 1 "Adenine-nicotinamide dinucleotide" synonym bmse000053 1 ; 3-Carbamoyl-1-beta-D-ribofuranosylpyridinium hydroxide, 5'-ester with adenosine 5'-pyrophosphate, inner salt ; synonym bmse000053 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-(5-carbamoylpyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-phosphinic acid ; IUPAC bmse000053 1 ; [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(5-carbamoyl-1-pyridyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-phosphinic acid ; IUPAC_TRADITIONAL bmse000053 1 ; [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(5-carbamoyl-1-pyridyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-phosphinic acid ; IUPAC_CAS bmse000053 1 ; [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(5-carbamoyl-1-pyridyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-phosphinic acid ; IUPAC_OPENEYE bmse000053 1 ; [[(2R,3R,4R,5R)-5-(5-aminocarbonylpyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]phosphinic acid ; IUPAC_SYSTEMATIC bmse000053 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric ; C1=CC(=C[N+](=C1)[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)C(=O)N ; bmse000053 1 canonical C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N bmse000053 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 ? ? ? ? 16.7103 3.4108 bmse000053 1 C2 C ? ? ? ? 17.3781 2.6665 bmse000053 1 C3 C ? ? ? ? 15.7318 3.2046 bmse000053 1 C4 C ? ? ? ? 16.0890 1.5098 bmse000053 1 C5 C ? ? ? ? 2.0000 -1.0551 bmse000053 1 C6 C ? ? ? ? 5.2619 -1.5551 bmse000053 1 C7 C ? ? ? ? 6.7523 2.0939 bmse000053 1 C8 C ? ? ? ? 11.9209 2.6281 bmse000053 1 C9 C ? ? ? ? 17.0675 1.7160 bmse000053 1 C10 C ? ? ? ? 3.7321 -2.0551 bmse000053 1 C11 C ? ? ? ? 2.8660 -2.5551 bmse000053 1 C12 C ? ? ? ? 3.7321 -1.0551 bmse000053 1 C13 C ? ? ? ? 5.9423 1.5075 bmse000053 1 C14 C ? ? ? ? 12.8337 2.2198 bmse000053 1 C15 C ? ? ? ? 4.9917 1.8182 bmse000053 1 C16 C ? ? ? ? 13.0400 1.2413 bmse000053 1 C17 C ? ? ? ? 4.4025 1.0102 bmse000053 1 C18 C ? ? ? ? 14.0343 1.1350 bmse000053 1 C19 C ? ? ? ? 4.9889 0.2002 bmse000053 1 C20 C ? ? ? ? 14.4426 2.0479 bmse000053 1 C21 C ? ? ? ? 17.7353 0.9717 bmse000053 1 N22 N ? ? ? ? 2.8660 -3.5551 bmse000053 1 N23 N ? ? ? ? 18.7138 1.1779 bmse000053 1 N24 N ? ? ? ? 2.0000 -2.0551 bmse000053 1 N25 N ? ? ? ? 2.8660 -0.5551 bmse000053 1 N26 N ? ? ? ? 4.6783 -2.3598 bmse000053 1 N27 N ? ? ? ? 4.6783 -0.7504 bmse000053 1 N28 N ? ? ? ? 15.4211 2.2541 bmse000053 1 O29 O ? ? ? ? 4.6844 2.7698 bmse000053 1 O30 O ? ? ? ? 12.3695 0.4993 bmse000053 1 O31 O ? ? ? ? 3.4025 1.0119 bmse000053 1 O32 O ? ? ? ? 14.5328 0.2681 bmse000053 1 O33 O ? ? ? ? 9.0615 1.4619 bmse000053 1 O34 O ? ? ? ? 10.6063 3.3629 bmse000053 1 O35 O ? ? ? ? 17.4247 0.0212 bmse000053 1 O36 O ? ? ? ? 7.8888 3.0820 bmse000053 1 O37 O ? ? ? ? 9.7897 1.5372 bmse000053 1 O38 O ? ? ? ? 5.9405 0.5075 bmse000053 1 O39 O ? ? ? ? 13.7006 2.7183 bmse000053 1 O40 O ? ? ? ? 7.6651 1.6856 bmse000053 1 O41 O ? ? ? ? 11.1109 2.0417 bmse000053 1 O42 O ? ? ? ? 9.2852 2.8584 bmse000053 1 P43 P ? ? ? ? 8.4752 2.2720 bmse000053 1 P44 P ? ? ? ? 10.1980 2.4500 bmse000053 1 H45 H ? ? ? ? 16.9029 4.0002 bmse000053 1 H46 H ? ? ? ? 17.9848 2.7944 bmse000053 1 H47 H ? ? ? ? 15.3177 3.6661 bmse000053 1 H48 H ? ? ? ? 15.8964 0.9205 bmse000053 1 H49 H ? ? ? ? 1.4631 -0.7451 bmse000053 1 H50 H ? ? ? ? 5.8819 -1.5551 bmse000053 1 H51 H ? ? ? ? 7.0999 2.6073 bmse000053 1 H52 H ? ? ? ? 6.3070 2.5254 bmse000053 1 H53 H ? ? ? ? 12.2685 3.1415 bmse000053 1 H54 H ? ? ? ? 11.4757 3.0596 bmse000053 1 H55 H ? ? ? ? 6.4942 1.2251 bmse000053 1 H56 H ? ? ? ? 12.8024 2.8390 bmse000053 1 H57 H ? ? ? ? 5.4309 2.2558 bmse000053 1 H58 H ? ? ? ? 13.2612 0.6621 bmse000053 1 H59 H ? ? ? ? 4.1220 1.5631 bmse000053 1 H60 H ? ? ? ? 14.6535 1.1664 bmse000053 1 H61 H ? ? ? ? 5.4266 -0.2390 bmse000053 1 H62 H ? ? ? ? 14.6041 2.6465 bmse000053 1 H63 H ? ? ? ? 2.3291 -3.8651 bmse000053 1 H64 H ? ? ? ? 3.4030 -3.8651 bmse000053 1 H65 H ? ? ? ? 19.1279 0.7165 bmse000053 1 H66 H ? ? ? ? 18.9064 1.7673 bmse000053 1 H67 H ? ? ? ? 5.1000 3.2298 bmse000053 1 H68 H ? ? ? ? 12.5601 -0.0907 bmse000053 1 H69 H ? ? ? ? 3.0935 1.5494 bmse000053 1 H70 H ? ? ? ? 14.2219 -0.2683 bmse000053 1 H71 H ? ? ? ? 8.8084 0.8960 bmse000053 1 H72 H ? ? ? ? 10.2428 3.8651 bmse000053 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 bmse000053 1 C2 C2 BMRB bmse000053 1 C3 C3 BMRB bmse000053 1 C4 C4 BMRB bmse000053 1 C5 C5 BMRB bmse000053 1 C6 C6 BMRB bmse000053 1 C7 C7 BMRB bmse000053 1 C8 C8 BMRB bmse000053 1 C9 C9 BMRB bmse000053 1 C10 C10 BMRB bmse000053 1 C11 C11 BMRB bmse000053 1 C12 C12 BMRB bmse000053 1 C13 C13 BMRB bmse000053 1 C14 C14 BMRB bmse000053 1 C15 C15 BMRB bmse000053 1 C16 C16 BMRB bmse000053 1 C17 C17 BMRB bmse000053 1 C18 C18 BMRB bmse000053 1 C19 C19 BMRB bmse000053 1 C20 C20 BMRB bmse000053 1 C21 C21 BMRB bmse000053 1 N22 N22 BMRB bmse000053 1 N23 N23 BMRB bmse000053 1 N24 N24 BMRB bmse000053 1 N25 N25 BMRB bmse000053 1 N26 N26 BMRB bmse000053 1 N27 N27 BMRB bmse000053 1 N28 N28 BMRB bmse000053 1 O29 O29 BMRB bmse000053 1 O30 O30 BMRB bmse000053 1 O31 O31 BMRB bmse000053 1 O32 O32 BMRB bmse000053 1 O33 O33 BMRB bmse000053 1 O34 O34 BMRB bmse000053 1 O35 O35 BMRB bmse000053 1 O36 O36 BMRB bmse000053 1 O37 O37 BMRB bmse000053 1 O38 O38 BMRB bmse000053 1 O39 O39 BMRB bmse000053 1 O40 O40 BMRB bmse000053 1 O41 O41 BMRB bmse000053 1 O42 O42 BMRB bmse000053 1 P43 P43 BMRB bmse000053 1 P44 P44 BMRB bmse000053 1 H45 H45 BMRB bmse000053 1 H46 H46 BMRB bmse000053 1 H47 H47 BMRB bmse000053 1 H48 H48 BMRB bmse000053 1 H49 H49 BMRB bmse000053 1 H50 H50 BMRB bmse000053 1 H51 H51 BMRB bmse000053 1 H52 H52 BMRB bmse000053 1 H53 H53 BMRB bmse000053 1 H54 H54 BMRB bmse000053 1 H55 H55 BMRB bmse000053 1 H56 H56 BMRB bmse000053 1 H57 H57 BMRB bmse000053 1 H58 H58 BMRB bmse000053 1 H59 H59 BMRB bmse000053 1 H60 H60 BMRB bmse000053 1 H61 H61 BMRB bmse000053 1 H62 H62 BMRB bmse000053 1 H63 H63 BMRB bmse000053 1 H64 H64 BMRB bmse000053 1 H65 H65 BMRB bmse000053 1 H66 H66 BMRB bmse000053 1 H67 H67 BMRB bmse000053 1 H68 H68 BMRB bmse000053 1 H69 H69 BMRB bmse000053 1 H70 H70 BMRB bmse000053 1 H71 H71 BMRB bmse000053 1 H72 H72 BMRB bmse000053 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 C2 ? bmse000053 1 2 covalent SING C1 C3 ? bmse000053 1 3 covalent SING C1 H45 ? bmse000053 1 4 covalent SING C2 C9 ? bmse000053 1 5 covalent SING C2 H46 ? bmse000053 1 6 covalent DOUB C3 N28 ? bmse000053 1 7 covalent SING C3 H47 ? bmse000053 1 8 covalent DOUB C4 C9 ? bmse000053 1 9 covalent SING C4 N28 ? bmse000053 1 10 covalent SING C4 H48 ? bmse000053 1 11 covalent DOUB C5 N24 ? bmse000053 1 12 covalent SING C5 N25 ? bmse000053 1 13 covalent SING C5 H49 ? bmse000053 1 14 covalent DOUB C6 N26 ? bmse000053 1 15 covalent SING C6 N27 ? bmse000053 1 16 covalent SING C6 H50 ? bmse000053 1 17 covalent SING C13 C7 ? bmse000053 1 18 covalent SING C7 O40 ? bmse000053 1 19 covalent SING C7 H51 ? bmse000053 1 20 covalent SING C7 H52 ? bmse000053 1 21 covalent SING C14 C8 ? bmse000053 1 22 covalent SING C8 O41 ? bmse000053 1 23 covalent SING C8 H53 ? bmse000053 1 24 covalent SING C8 H54 ? bmse000053 1 25 covalent SING C9 C21 ? bmse000053 1 26 covalent DOUB C10 C11 ? bmse000053 1 27 covalent SING C10 C12 ? bmse000053 1 28 covalent SING C10 N26 ? bmse000053 1 29 covalent SING C11 N22 ? bmse000053 1 30 covalent SING C11 N24 ? bmse000053 1 31 covalent DOUB C12 N25 ? bmse000053 1 32 covalent SING C12 N27 ? bmse000053 1 33 covalent SING C13 C15 ? bmse000053 1 34 covalent SING C13 O38 ? bmse000053 1 35 covalent SING C13 H55 ? bmse000053 1 36 covalent SING C14 C16 ? bmse000053 1 37 covalent SING C14 O39 ? bmse000053 1 38 covalent SING C14 H56 ? bmse000053 1 39 covalent SING C15 C17 ? bmse000053 1 40 covalent SING C15 O29 ? bmse000053 1 41 covalent SING C15 H57 ? bmse000053 1 42 covalent SING C16 C18 ? bmse000053 1 43 covalent SING C16 O30 ? bmse000053 1 44 covalent SING C16 H58 ? bmse000053 1 45 covalent SING C17 C19 ? bmse000053 1 46 covalent SING C17 O31 ? bmse000053 1 47 covalent SING C17 H59 ? bmse000053 1 48 covalent SING C18 C20 ? bmse000053 1 49 covalent SING C18 O32 ? bmse000053 1 50 covalent SING C18 H60 ? bmse000053 1 51 covalent SING C19 N27 ? bmse000053 1 52 covalent SING C19 O38 ? bmse000053 1 53 covalent SING C19 H61 ? bmse000053 1 54 covalent SING C20 N28 ? bmse000053 1 55 covalent SING C20 O39 ? bmse000053 1 56 covalent SING C20 H62 ? bmse000053 1 57 covalent SING C21 N23 ? bmse000053 1 58 covalent DOUB C21 O35 ? bmse000053 1 59 covalent SING N22 H63 ? bmse000053 1 60 covalent SING N22 H64 ? bmse000053 1 61 covalent SING N23 H65 ? bmse000053 1 62 covalent SING N23 H66 ? bmse000053 1 63 covalent SING O29 H67 ? bmse000053 1 64 covalent SING O30 H68 ? bmse000053 1 65 covalent SING O31 H69 ? bmse000053 1 66 covalent SING O32 H70 ? bmse000053 1 67 covalent SING O33 P43 ? bmse000053 1 68 covalent SING O33 H71 ? bmse000053 1 69 covalent SING O34 P44 ? bmse000053 1 70 covalent SING O34 H72 ? bmse000053 1 71 covalent DOUB O36 P43 ? bmse000053 1 72 covalent DOUB O37 P44 ? bmse000053 1 73 covalent SING O40 P43 ? bmse000053 1 74 covalent SING O41 P44 ? bmse000053 1 75 covalent SING O42 P43 ? bmse000053 1 76 covalent SING O42 P44 ? bmse000053 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 85164901 sid ? NAD ? "matching entry" ? bmse000053 1 no PubChem 148694 sid ? NAD ? "matching entry" ? bmse000053 1 no PubChem 5892 cid ? NAD ? "matching entry" ? bmse000053 1 no PubChem 3305 sid ? NAD ? "matching entry" ? bmse000053 1 no KEGG C00003 "compound ID" ? NAD ? "matching entry" ? bmse000053 1 no "CAS Registry" 159929-29-0 "registry number" ? NAD ? "matching entry" ? bmse000053 1 no "CAS Registry" 30429-30-2 "registry number" ? NAD ? "matching entry" ? bmse000053 1 no "CAS Registry" 53-84-9 "registry number" ? NAD ? "matching entry" ? bmse000053 1 no CHEBI 15846 ? ? NAD ? "matching entry" ? bmse000053 1 no EINECS 200-184-4 ? ? NAD ? "matching entry" ? bmse000053 1 no NSC 20272 ? ? NAD ? "matching entry" ? bmse000053 1 no "Beilstein Handbook Reference" 5-26-16-00399 ? ? NAD ? "matching entry" ? bmse000053 1 no PDB NAD "Chemical Component" ? NAD ? "matching entry" ? bmse000053 1 no PDB NAH "Chemical Component" ? NAD ? "matching entry" ? bmse000053 1 no PDB NAJ "Chemical Component" ? NAD ? "matching entry" ? bmse000053 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 bmse000053 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000053 _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 NAD "natural abundance" 1 $NAD ? Solute 100 ? ? mM ? sigma/aldrich "Nicotinamide adenine dinucleotide hydrate" ? bmse000053 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000053 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000053 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000053 1 5 DSS ? ? ? ? Reference 500 ? ? uM ? ? ? ? bmse000053 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000053 _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 NAD "natural abundance" 1 $NAD ? Solute 0.5 ? ? mM ? sigma/aldrich "Nicotinamide adenine dinucleotide hydrate" ? bmse000053 2 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000053 2 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000053 2 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000053 2 5 DSS ? ? ? ? Reference 2.5 ? ? uM ? ? ? ? bmse000053 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000053 _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 NAD "natural abundance" 1 $NAD ? Solute 2.0 ? ? mM ? sigma/aldrich "Nicotinamide adenine dinucleotide hydrate" ? bmse000053 3 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000053 3 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000053 3 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000053 3 5 DSS ? ? ? ? Reference 10 ? ? uM ? ? ? ? bmse000053 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 bmse000053 _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 bmse000053 1 temperature 298 ? K bmse000053 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000053 _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" ? ? bmse000053 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000053 1 Processing bmse000053 1 "Data analysis" bmse000053 1 "Peak picking" bmse000053 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000053 _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 bmse000053 _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 ? ? bmse000053 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000053 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000053 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000053 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000053 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000053 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000053 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000053 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000053 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000053 1 11 "2D [1H,13C]-HMQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000053 1 12 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000053 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/NAD/nmr/bmse000053/1H.5/* "Time-domain (raw spectral data)" ? bmse000053 1 1 standards/NAD/nmr/bmse000053/spectra_png/1H.5/00.png "Spectral image" ? bmse000053 1 1 standards/NAD/nmr/bmse000053/spectra_png/1H.5/01.png "Spectral image" ? bmse000053 1 1 standards/NAD/nmr/bmse000053/spectra_png/1H.5/02.png "Spectral image" ? bmse000053 1 1 standards/NAD/nmr/bmse000053/spectra_png/1H.5/03.png "Spectral image" ? bmse000053 1 2 standards/NAD/nmr/bmse000053/1H_2/* "Time-domain (raw spectral data)" ? bmse000053 1 2 standards/NAD/nmr/bmse000053/spectra_png/1H_2/00.png "Spectral image" ? bmse000053 1 2 standards/NAD/nmr/bmse000053/spectra_png/1H_2/01.png "Spectral image" ? bmse000053 1 2 standards/NAD/nmr/bmse000053/spectra_png/1H_2/02.png "Spectral image" ? bmse000053 1 2 standards/NAD/nmr/bmse000053/spectra_png/1H_2/03.png "Spectral image" ? bmse000053 1 3 standards/NAD/nmr/bmse000053/1H/* "Time-domain (raw spectral data)" ? bmse000053 1 3 standards/NAD/nmr/bmse000053/spectra_png/1H/00.png "Spectral image" ? bmse000053 1 3 standards/NAD/nmr/bmse000053/spectra_png/1H/01.png "Spectral image" ? bmse000053 1 3 standards/NAD/nmr/bmse000053/spectra_png/1H/02.png "Spectral image" ? bmse000053 1 3 standards/NAD/nmr/bmse000053/spectra_png/1H/03.png "Spectral image" ? bmse000053 1 4 standards/NAD/nmr/bmse000053/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000053 1 4 standards/NAD/nmr/bmse000053/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000053 1 4 standards/NAD/nmr/bmse000053/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000053 1 4 standards/NAD/nmr/bmse000053/spectra_png/HH_TOCSY/02.png "Spectral image" ? bmse000053 1 4 standards/NAD/nmr/bmse000053/spectra_png/HH_TOCSY/03.png "Spectral image" ? bmse000053 1 5 standards/NAD/nmr/bmse000053/13C/* "Time-domain (raw spectral data)" ? bmse000053 1 5 standards/NAD/nmr/bmse000053/spectra_png/13C/00.png "Spectral image" ? bmse000053 1 5 standards/NAD/nmr/bmse000053/spectra_png/13C/01.png "Spectral image" ? bmse000053 1 5 standards/NAD/nmr/bmse000053/spectra_png/13C/02.png "Spectral image" ? bmse000053 1 6 standards/NAD/nmr/bmse000053/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000053 1 6 standards/NAD/nmr/bmse000053/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000053 1 6 standards/NAD/nmr/bmse000053/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000053 1 6 standards/NAD/nmr/bmse000053/spectra_png/DEPT_90/02.png "Spectral image" ? bmse000053 1 7 standards/NAD/nmr/bmse000053/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000053 1 7 standards/NAD/nmr/bmse000053/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000053 1 7 standards/NAD/nmr/bmse000053/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000053 1 7 standards/NAD/nmr/bmse000053/spectra_png/DEPT_135/02.png "Spectral image" ? bmse000053 1 8 standards/NAD/nmr/bmse000053/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000053 1 8 standards/NAD/nmr/bmse000053/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000053 1 8 standards/NAD/nmr/bmse000053/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000053 1 8 standards/NAD/nmr/bmse000053/spectra_png/1H_13C_HSQC/02.png "Spectral image" ? bmse000053 1 9 standards/NAD/nmr/bmse000053/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000053 1 9 standards/NAD/nmr/bmse000053/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000053 1 9 standards/NAD/nmr/bmse000053/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000053 1 9 standards/NAD/nmr/bmse000053/spectra_png/1H_13C_HMBC/02.png "Spectral image" ? bmse000053 1 9 standards/NAD/nmr/bmse000053/spectra_png/1H_13C_HMBC/03.png "Spectral image" ? bmse000053 1 10 standards/NAD/nmr/bmse000053/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000053 1 10 standards/NAD/nmr/bmse000053/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000053 1 10 standards/NAD/nmr/bmse000053/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000053 1 10 standards/NAD/nmr/bmse000053/spectra_png/HH_COSY/02.png "Spectral image" ? bmse000053 1 10 standards/NAD/nmr/bmse000053/spectra_png/HH_COSY/03.png "Spectral image" ? bmse000053 1 11 standards/NAD/nmr/bmse000053/1H_13C_HMQC/* "Time-domain (raw spectral data)" ? bmse000053 1 12 standards/NAD/nmr/bmse000053/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000053 1 12 standards/NAD/nmr/bmse000053/spectra_png/1H_13C_HSQC_SW_small/00.png "Spectral image" ? bmse000053 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 bmse000053 _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 ? ? ? bmse000053 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000053 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 bmse000053 _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 bmse000053 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000053 1 3 "1D 1H" 1 $sample_1 bmse000053 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000053 1 5 "1D 13C" 1 $sample_1 bmse000053 1 6 "1D DEPT90" 1 $sample_1 bmse000053 1 7 "1D DEPT135" 1 $sample_1 bmse000053 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000053 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000053 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000053 1 11 "2D [1H,13C]-HMQC" 1 $sample_1 bmse000053 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 ? ? bmse000053 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 13 131.331 ? ? 1 ? ? ? C1 ? bmse000053 1 2 1 1 1 C2 C 13 148.433 ? ? 1 ? ? ? C2 ? bmse000053 1 3 1 1 1 C3 C 13 145.053 ? ? 1 ? ? ? C3 ? bmse000053 1 4 1 1 1 C4 C 13 142.647 ? ? 1 ? ? ? C4 ? bmse000053 1 5 1 1 1 C5 C 13 155.328 ? ? 1 ? ? ? C5 ? bmse000053 1 6 1 1 1 C6 C 13 142.304 ? ? 1 ? ? ? C6 ? bmse000053 1 7 1 1 1 C7 C 13 68.197 ? ? 1 ? ? ? C7 ? bmse000053 1 8 1 1 1 C7 C 13 68.155 ? ? 1 ? ? ? C7 ? bmse000053 1 9 1 1 1 C8 C 13 67.668 ? ? 1 ? ? ? C8 ? bmse000053 1 10 1 1 1 C8 C 13 67.627 ? ? 1 ? ? ? C8 ? bmse000053 1 11 1 1 1 C9 C 13 136.298 ? ? 1 ? ? ? C9 ? bmse000053 1 12 1 1 1 C10 C 13 120.806 ? ? 1 ? ? ? C10 ? bmse000053 1 13 1 1 1 C11 C 13 157.772 ? ? 1 ? ? ? C11 ? bmse000053 1 14 1 1 1 C12 C 13 151.382 ? ? 1 ? ? ? C12 ? bmse000053 1 15 1 1 1 C13 C 13 86.542 ? ? 1 ? ? ? C13 ? bmse000053 1 16 1 1 1 C13 C 13 86.471 ? ? 1 ? ? ? C13 ? bmse000053 1 17 1 1 1 C14 C 13 89.704 ? ? 1 ? ? ? C14 ? bmse000053 1 18 1 1 1 C14 C 13 89.633 ? ? 1 ? ? ? C14 ? bmse000053 1 19 1 1 1 C15 C 13 73.112 ? ? 1 ? ? ? C15 ? bmse000053 1 20 1 1 1 C16 C 13 73.278 ? ? 1 ? ? ? C16 ? bmse000053 1 21 1 1 1 C17 C 13 76.703 ? ? 1 ? ? ? C17 ? bmse000053 1 22 1 1 1 C18 C 13 80.331 ? ? 1 ? ? ? C18 ? bmse000053 1 23 1 1 1 C19 C 13 89.392 ? ? 1 ? ? ? C19 ? bmse000053 1 24 1 1 1 C20 C 13 102.740 ? ? 1 ? ? ? C20 ? bmse000053 1 25 1 1 1 C21 C 13 167.801 ? ? 1 ? ? ? C21 ? bmse000053 1 26 1 1 1 H45 H 1 8.197 ? ? 1 ? ? ? H45 ? bmse000053 1 27 1 1 1 H46 H 1 8.825 ? ? 1 ? ? ? H46 ? bmse000053 1 28 1 1 1 H47 H 1 9.155 ? ? 1 ? ? ? H47 ? bmse000053 1 29 1 1 1 H48 H 1 9.339 ? ? 1 ? ? ? H48 ? bmse000053 1 30 1 1 1 H49 H 1 8.019 ? ? 1 ? ? ? H49 ? bmse000053 1 31 1 1 1 H50 H 1 8.379 ? ? 1 ? ? ? H50 ? bmse000053 1 32 1 1 1 H51 H 1 4.451 ? ? 4 ? ? ? H51 ? bmse000053 1 33 1 1 1 H51 H 1 4.389 ? ? 4 ? ? ? H51 ? bmse000053 1 34 1 1 1 H51 H 1 4.260 ? ? 4 ? ? ? H51 ? bmse000053 1 35 1 1 1 H52 H 1 4.451 ? ? 4 ? ? ? H52 ? bmse000053 1 36 1 1 1 H52 H 1 4.389 ? ? 4 ? ? ? H52 ? bmse000053 1 37 1 1 1 H52 H 1 4.260 ? ? 4 ? ? ? H52 ? bmse000053 1 38 1 1 1 H53 H 1 4.451 ? ? 4 ? ? ? H53 ? bmse000053 1 39 1 1 1 H53 H 1 4.389 ? ? 4 ? ? ? H53 ? bmse000053 1 40 1 1 1 H53 H 1 4.260 ? ? 4 ? ? ? H53 ? bmse000053 1 41 1 1 1 H54 H 1 4.451 ? ? 4 ? ? ? H54 ? bmse000053 1 42 1 1 1 H54 H 1 4.389 ? ? 4 ? ? ? H54 ? bmse000053 1 43 1 1 1 H54 H 1 4.260 ? ? 4 ? ? ? H54 ? bmse000053 1 44 1 1 1 H55 H 1 4.451 ? ? 4 ? ? ? H55 ? bmse000053 1 45 1 1 1 H55 H 1 4.389 ? ? 4 ? ? ? H55 ? bmse000053 1 46 1 1 1 H55 H 1 4.260 ? ? 4 ? ? ? H55 ? bmse000053 1 47 1 1 1 H56 H 1 4.524 ? ? 4 ? ? ? H56 ? bmse000053 1 48 1 1 1 H57 H 1 4.524 ? ? 4 ? ? ? H57 ? bmse000053 1 49 1 1 1 H58 H 1 4.451 ? ? ? ? ? ? H58 ? bmse000053 1 50 1 1 1 H58 H 1 4.389 ? ? ? ? ? ? H58 ? bmse000053 1 51 1 1 1 H58 H 1 4.260 ? ? ? ? ? ? H58 ? bmse000053 1 52 1 1 1 H59 H 1 4.768 ? ? 1 ? ? ? H59 ? bmse000053 1 53 1 1 1 H60 H 1 4.524 ? ? 4 ? ? ? H60 ? bmse000053 1 54 1 1 1 H61 H 1 5.993 ? ? 1 ? ? ? H61 ? bmse000053 1 55 1 1 1 H62 H 1 6.097 ? ? 1 ? ? ? H62 ? bmse000053 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 32 bmse000053 1 1 35 bmse000053 1 1 38 bmse000053 1 1 41 bmse000053 1 1 44 bmse000053 1 1 49 bmse000053 1 2 33 bmse000053 1 2 36 bmse000053 1 2 39 bmse000053 1 2 42 bmse000053 1 2 45 bmse000053 1 2 50 bmse000053 1 3 34 bmse000053 1 3 37 bmse000053 1 3 40 bmse000053 1 3 43 bmse000053 1 3 46 bmse000053 1 3 51 bmse000053 1 4 47 bmse000053 1 4 48 bmse000053 1 4 53 bmse000053 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 bmse000053 _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 ? ? bmse000053 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 ? ? bmse000053 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 ? ? bmse000053 1 2 ? ? bmse000053 1 3 ? ? bmse000053 1 4 ? ? bmse000053 1 5 ? ? bmse000053 1 6 ? ? bmse000053 1 7 ? ? bmse000053 1 8 ? ? bmse000053 1 9 ? ? bmse000053 1 10 ? ? bmse000053 1 11 ? ? bmse000053 1 12 ? ? bmse000053 1 13 ? ? bmse000053 1 14 ? ? bmse000053 1 15 ? ? bmse000053 1 16 ? ? bmse000053 1 17 ? ? bmse000053 1 18 ? ? bmse000053 1 19 ? ? bmse000053 1 20 ? ? bmse000053 1 21 ? ? bmse000053 1 22 ? ? bmse000053 1 23 ? ? bmse000053 1 24 ? ? bmse000053 1 25 ? ? bmse000053 1 26 ? ? bmse000053 1 27 ? ? bmse000053 1 28 ? ? bmse000053 1 29 ? ? bmse000053 1 30 ? ? bmse000053 1 31 ? ? bmse000053 1 32 ? ? bmse000053 1 33 ? ? bmse000053 1 34 ? ? bmse000053 1 35 ? ? bmse000053 1 36 ? ? bmse000053 1 37 ? ? bmse000053 1 38 ? ? bmse000053 1 39 ? ? bmse000053 1 40 ? ? bmse000053 1 41 ? ? bmse000053 1 42 ? ? bmse000053 1 43 ? ? bmse000053 1 44 ? ? bmse000053 1 45 ? ? bmse000053 1 46 ? ? bmse000053 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 0.71 ? Height bmse000053 1 2 0.44 ? Height bmse000053 1 3 0.45 ? Height bmse000053 1 4 0.38 ? Height bmse000053 1 5 0.39 ? Height bmse000053 1 6 1.53 ? Height bmse000053 1 7 0.35 ? Height bmse000053 1 8 0.41 ? Height bmse000053 1 9 0.39 ? Height bmse000053 1 10 0.35 ? Height bmse000053 1 11 1.15 ? Height bmse000053 1 12 0.66 ? Height bmse000053 1 13 0.67 ? Height bmse000053 1 14 0.71 ? Height bmse000053 1 15 0.76 ? Height bmse000053 1 16 0.10 ? Height bmse000053 1 17 0.20 ? Height bmse000053 1 18 0.12 ? Height bmse000053 1 19 0.50 ? Height bmse000053 1 20 0.38 ? Height bmse000053 1 21 0.48 ? Height bmse000053 1 22 0.40 ? Height bmse000053 1 23 0.34 ? Height bmse000053 1 24 0.69 ? Height bmse000053 1 25 0.44 ? Height bmse000053 1 26 0.49 ? Height bmse000053 1 27 0.47 ? Height bmse000053 1 28 0.38 ? Height bmse000053 1 29 0.32 ? Height bmse000053 1 30 0.65 ? Height bmse000053 1 31 0.49 ? Height bmse000053 1 32 0.26 ? Height bmse000053 1 33 0.27 ? Height bmse000053 1 34 0.20 ? Height bmse000053 1 35 0.12 ? Height bmse000053 1 36 0.15 ? Height bmse000053 1 37 0.13 ? Height bmse000053 1 38 0.29 ? Height bmse000053 1 39 0.52 ? Height bmse000053 1 40 0.27 ? Height bmse000053 1 41 0.45 ? Height bmse000053 1 42 0.52 ? Height bmse000053 1 43 0.27 ? Height bmse000053 1 44 0.15 ? Height bmse000053 1 45 0.15 ? Height bmse000053 1 46 0.10 ? Height bmse000053 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 9.3274 ? bmse000053 1 2 1 9.1394 ? bmse000053 1 3 1 9.1269 ? bmse000053 1 4 1 8.8243 ? bmse000053 1 5 1 8.8081 ? bmse000053 1 6 1 8.4249 ? bmse000053 1 7 1 8.1910 ? bmse000053 1 8 1 8.1779 ? bmse000053 1 9 1 8.1755 ? bmse000053 1 10 1 8.1622 ? bmse000053 1 11 1 8.1564 ? bmse000053 1 12 1 6.0787 ? bmse000053 1 13 1 6.0679 ? bmse000053 1 14 1 6.0330 ? bmse000053 1 15 1 6.0209 ? bmse000053 1 16 1 4.7749 ? bmse000053 1 17 1 4.7637 ? bmse000053 1 18 1 4.7523 ? bmse000053 1 19 1 4.5335 ? bmse000053 1 20 1 4.5101 ? bmse000053 1 21 1 4.5026 ? bmse000053 1 22 1 4.4925 ? bmse000053 1 23 1 4.4859 ? bmse000053 1 24 1 4.4755 ? bmse000053 1 25 1 4.4649 ? bmse000053 1 26 1 4.4262 ? bmse000053 1 27 1 4.4204 ? bmse000053 1 28 1 4.4164 ? bmse000053 1 29 1 4.4105 ? bmse000053 1 30 1 4.3752 ? bmse000053 1 31 1 4.3704 ? bmse000053 1 32 1 4.3594 ? bmse000053 1 33 1 4.3515 ? bmse000053 1 34 1 4.3471 ? bmse000053 1 35 1 4.2759 ? bmse000053 1 36 1 4.2671 ? bmse000053 1 37 1 4.2615 ? bmse000053 1 38 1 4.2521 ? bmse000053 1 39 1 4.2429 ? bmse000053 1 40 1 4.2310 ? bmse000053 1 41 1 4.2179 ? bmse000053 1 42 1 4.2108 ? bmse000053 1 43 1 4.2012 ? bmse000053 1 44 1 4.1947 ? bmse000053 1 45 1 4.1879 ? bmse000053 1 46 1 4.1779 ? bmse000053 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 bmse000053 _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 ? ? bmse000053 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 ? ? bmse000053 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 ? ? bmse000053 2 2 ? ? bmse000053 2 3 ? ? bmse000053 2 4 ? ? bmse000053 2 5 ? ? bmse000053 2 6 ? ? bmse000053 2 7 ? ? bmse000053 2 8 ? ? bmse000053 2 9 ? ? bmse000053 2 10 ? ? bmse000053 2 11 ? ? bmse000053 2 12 ? ? bmse000053 2 13 ? ? bmse000053 2 14 ? ? bmse000053 2 15 ? ? bmse000053 2 16 ? ? bmse000053 2 17 ? ? bmse000053 2 18 ? ? bmse000053 2 19 ? ? bmse000053 2 20 ? ? bmse000053 2 21 ? ? bmse000053 2 22 ? ? bmse000053 2 23 ? ? bmse000053 2 24 ? ? bmse000053 2 25 ? ? bmse000053 2 26 ? ? bmse000053 2 27 ? ? bmse000053 2 28 ? ? bmse000053 2 29 ? ? bmse000053 2 30 ? ? bmse000053 2 31 ? ? bmse000053 2 32 ? ? bmse000053 2 33 ? ? bmse000053 2 34 ? ? bmse000053 2 35 ? ? bmse000053 2 36 ? ? bmse000053 2 37 ? ? bmse000053 2 38 ? ? bmse000053 2 39 ? ? bmse000053 2 40 ? ? bmse000053 2 41 ? ? bmse000053 2 42 ? ? bmse000053 2 43 ? ? bmse000053 2 44 ? ? bmse000053 2 45 ? ? bmse000053 2 46 ? ? bmse000053 2 47 ? ? bmse000053 2 48 ? ? bmse000053 2 49 ? ? bmse000053 2 50 ? ? bmse000053 2 51 ? ? bmse000053 2 52 ? ? bmse000053 2 53 ? ? bmse000053 2 54 ? ? bmse000053 2 55 ? ? bmse000053 2 56 ? ? bmse000053 2 57 ? ? bmse000053 2 58 ? ? bmse000053 2 59 ? ? bmse000053 2 60 ? ? bmse000053 2 61 ? ? bmse000053 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 2.45 ? Height bmse000053 2 2 1.59 ? Height bmse000053 2 3 1.64 ? Height bmse000053 2 4 1.37 ? Height bmse000053 2 5 1.03 ? Height bmse000053 2 6 1.45 ? Height bmse000053 2 7 6.24 ? Height bmse000053 2 8 1.29 ? Height bmse000053 2 9 1.42 ? Height bmse000053 2 10 1.39 ? Height bmse000053 2 11 1.26 ? Height bmse000053 2 12 5.04 ? Height bmse000053 2 13 2.37 ? Height bmse000053 2 14 2.43 ? Height bmse000053 2 15 2.77 ? Height bmse000053 2 16 2.97 ? Height bmse000053 2 17 0.42 ? Height bmse000053 2 18 0.76 ? Height bmse000053 2 19 0.55 ? Height bmse000053 2 20 1.79 ? Height bmse000053 2 21 1.28 ? Height bmse000053 2 22 1.47 ? Height bmse000053 2 23 1.76 ? Height bmse000053 2 24 1.55 ? Height bmse000053 2 25 1.58 ? Height bmse000053 2 26 1.33 ? Height bmse000053 2 27 2.64 ? Height bmse000053 2 28 1.76 ? Height bmse000053 2 29 1.90 ? Height bmse000053 2 30 1.76 ? Height bmse000053 2 31 1.44 ? Height bmse000053 2 32 1.26 ? Height bmse000053 2 33 2.29 ? Height bmse000053 2 34 1.70 ? Height bmse000053 2 35 0.93 ? Height bmse000053 2 36 0.95 ? Height bmse000053 2 37 0.98 ? Height bmse000053 2 38 0.75 ? Height bmse000053 2 39 0.03 ? Height bmse000053 2 40 0.02 ? Height bmse000053 2 41 0.07 ? Height bmse000053 2 42 0.45 ? Height bmse000053 2 43 0.53 ? Height bmse000053 2 44 0.54 ? Height bmse000053 2 45 0.48 ? Height bmse000053 2 46 1.05 ? Height bmse000053 2 47 1.67 ? Height bmse000053 2 48 1.79 ? Height bmse000053 2 49 1.27 ? Height bmse000053 2 50 1.00 ? Height bmse000053 2 51 1.57 ? Height bmse000053 2 52 1.82 ? Height bmse000053 2 53 1.64 ? Height bmse000053 2 54 0.98 ? Height bmse000053 2 55 0.57 ? Height bmse000053 2 56 0.52 ? Height bmse000053 2 57 0.55 ? Height bmse000053 2 58 0.42 ? Height bmse000053 2 59 0.04 ? Height bmse000053 2 60 0.03 ? Height bmse000053 2 61 0.05 ? Height bmse000053 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 9.3273 ? bmse000053 2 2 1 9.1395 ? bmse000053 2 3 1 9.1269 ? bmse000053 2 4 1 8.8240 ? bmse000053 2 5 1 8.8104 ? bmse000053 2 6 1 8.8078 ? bmse000053 2 7 1 8.4234 ? bmse000053 2 8 1 8.1910 ? bmse000053 2 9 1 8.1783 ? bmse000053 2 10 1 8.1751 ? bmse000053 2 11 1 8.1623 ? bmse000053 2 12 1 8.1517 ? bmse000053 2 13 1 6.0788 ? bmse000053 2 14 1 6.0680 ? bmse000053 2 15 1 6.0316 ? bmse000053 2 16 1 6.0195 ? bmse000053 2 17 1 4.7748 ? bmse000053 2 18 1 4.7636 ? bmse000053 2 19 1 4.7524 ? bmse000053 2 20 1 4.5339 ? bmse000053 2 21 1 4.5291 ? bmse000053 2 22 1 4.5107 ? bmse000053 2 23 1 4.5034 ? bmse000053 2 24 1 4.5004 ? bmse000053 2 25 1 4.4931 ? bmse000053 2 26 1 4.4863 ? bmse000053 2 27 1 4.4759 ? bmse000053 2 28 1 4.4654 ? bmse000053 2 29 1 4.4268 ? bmse000053 2 30 1 4.4209 ? bmse000053 2 31 1 4.4167 ? bmse000053 2 32 1 4.4109 ? bmse000053 2 33 1 4.3757 ? bmse000053 2 34 1 4.3707 ? bmse000053 2 35 1 4.3600 ? bmse000053 2 36 1 4.3551 ? bmse000053 2 37 1 4.3518 ? bmse000053 2 38 1 4.3471 ? bmse000053 2 39 1 4.3201 ? bmse000053 2 40 1 4.3012 ? bmse000053 2 41 1 4.2912 ? bmse000053 2 42 1 4.2765 ? bmse000053 2 43 1 4.2710 ? bmse000053 2 44 1 4.2675 ? bmse000053 2 45 1 4.2621 ? bmse000053 2 46 1 4.2530 ? bmse000053 2 47 1 4.2469 ? bmse000053 2 48 1 4.2436 ? bmse000053 2 49 1 4.2386 ? bmse000053 2 50 1 4.2316 ? bmse000053 2 51 1 4.2186 ? bmse000053 2 52 1 4.2117 ? bmse000053 2 53 1 4.2084 ? bmse000053 2 54 1 4.2018 ? bmse000053 2 55 1 4.1954 ? bmse000053 2 56 1 4.1885 ? bmse000053 2 57 1 4.1851 ? bmse000053 2 58 1 4.1784 ? bmse000053 2 59 1 4.1656 ? bmse000053 2 60 1 4.1589 ? bmse000053 2 61 1 4.1544 ? bmse000053 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 bmse000053 _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 ? ? bmse000053 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 ? ? bmse000053 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000053 3 2 ? ? bmse000053 3 3 ? ? bmse000053 3 4 ? ? bmse000053 3 5 ? ? bmse000053 3 6 ? ? bmse000053 3 7 ? ? bmse000053 3 8 ? ? bmse000053 3 9 ? ? bmse000053 3 10 ? ? bmse000053 3 11 ? ? bmse000053 3 12 ? ? bmse000053 3 13 ? ? bmse000053 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 bmse000053 3 2 1 0.5 integration bmse000053 3 3 1 0.5 integration bmse000053 3 4 1 0.5 integration bmse000053 3 5 1 0.5 integration bmse000053 3 6 1 0.5 integration bmse000053 3 7 1 0.5 integration bmse000053 3 8 1 0.5 integration bmse000053 3 9 1 0.5 integration bmse000053 3 10 3 0.5 integration bmse000053 3 11 1 0.5 integration bmse000053 3 12 2 0.5 integration bmse000053 3 13 4 0.5 integration bmse000053 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 9.339 ? ? ? s bmse000053 3 2 1 9.155 ? ? ? d bmse000053 3 3 1 8.825 ? ? ? d bmse000053 3 4 1 8.379 ? ? ? s bmse000053 3 5 1 8.197 ? ? ? t bmse000053 3 6 1 8.019 ? ? ? s bmse000053 3 7 1 6.097 ? ? ? d bmse000053 3 8 1 5.993 ? ? ? d bmse000053 3 9 1 4.768 ? ? ? t bmse000053 3 10 1 4.524 ? ? ? m bmse000053 3 11 1 4.451 ? ? ? m bmse000053 3 12 1 4.389 ? ? ? m bmse000053 3 13 1 4.260 ? ? ? m bmse000053 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 ? ? 9.339 ? ? ? 1 1 1 1 H48 ? bmse000053 3 2 1 ? ? 9.155 ? ? ? 1 1 1 1 H47 ? bmse000053 3 3 1 ? ? 8.825 ? ? ? 1 1 1 1 H46 ? bmse000053 3 4 1 ? ? 8.379 ? ? ? 1 1 1 1 H50 ? bmse000053 3 5 1 ? ? 8.197 ? ? ? 1 1 1 1 H45 ? bmse000053 3 6 1 ? ? 8.019 ? ? ? 1 1 1 1 H49 ? bmse000053 3 7 1 ? ? 6.097 ? ? ? 1 1 1 1 H62 ? bmse000053 3 8 1 ? ? 5.993 ? ? ? 1 1 1 1 H61 ? bmse000053 3 9 1 ? ? 4.768 ? ? ? 1 1 1 1 H59 ? bmse000053 3 10 1 ? ? 4.524 ? ? ? 1 1 1 1 H56 ? bmse000053 3 10 1 ? ? 4.524 ? ? ? 1 1 1 1 H57 ? bmse000053 3 10 1 ? ? 4.524 ? ? ? 1 1 1 1 H60 ? bmse000053 3 11 1 ? ? 4.451 ? ? ? 1 1 1 1 H51 ? bmse000053 3 11 1 ? ? 4.451 ? ? ? 1 1 1 1 H52 ? bmse000053 3 11 1 ? ? 4.451 ? ? ? 1 1 1 1 H53 ? bmse000053 3 11 1 ? ? 4.451 ? ? ? 1 1 1 1 H54 ? bmse000053 3 11 1 ? ? 4.451 ? ? ? 1 1 1 1 H55 ? bmse000053 3 11 1 ? ? 4.451 ? ? ? 1 1 1 1 H58 ? bmse000053 3 12 1 ? ? 4.389 ? ? ? 1 1 1 1 H51 ? bmse000053 3 12 1 ? ? 4.389 ? ? ? 1 1 1 1 H52 ? bmse000053 3 12 1 ? ? 4.389 ? ? ? 1 1 1 1 H53 ? bmse000053 3 12 1 ? ? 4.389 ? ? ? 1 1 1 1 H54 ? bmse000053 3 12 1 ? ? 4.389 ? ? ? 1 1 1 1 H55 ? bmse000053 3 12 1 ? ? 4.389 ? ? ? 1 1 1 1 H58 ? bmse000053 3 13 1 ? ? 4.260 ? ? ? 1 1 1 1 H51 ? bmse000053 3 13 1 ? ? 4.260 ? ? ? 1 1 1 1 H52 ? bmse000053 3 13 1 ? ? 4.260 ? ? ? 1 1 1 1 H53 ? bmse000053 3 13 1 ? ? 4.260 ? ? ? 1 1 1 1 H54 ? bmse000053 3 13 1 ? ? 4.260 ? ? ? 1 1 1 1 H55 ? bmse000053 3 13 1 ? ? 4.260 ? ? ? 1 1 1 1 H58 ? bmse000053 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 ? ? bmse000053 3 2 ? ? bmse000053 3 3 ? ? bmse000053 3 4 ? ? bmse000053 3 5 ? ? bmse000053 3 6 ? ? bmse000053 3 7 ? ? bmse000053 3 8 ? ? bmse000053 3 9 ? ? bmse000053 3 10 ? ? bmse000053 3 11 ? ? bmse000053 3 12 ? ? bmse000053 3 13 ? ? bmse000053 3 14 ? ? bmse000053 3 15 ? ? bmse000053 3 16 ? ? bmse000053 3 17 ? ? bmse000053 3 18 ? ? bmse000053 3 19 ? ? bmse000053 3 20 ? ? bmse000053 3 21 ? ? bmse000053 3 22 ? ? bmse000053 3 23 ? ? bmse000053 3 24 ? ? bmse000053 3 25 ? ? bmse000053 3 26 ? ? bmse000053 3 27 ? ? bmse000053 3 28 ? ? bmse000053 3 29 ? ? bmse000053 3 30 ? ? bmse000053 3 31 ? ? bmse000053 3 32 ? ? bmse000053 3 33 ? ? bmse000053 3 34 ? ? bmse000053 3 35 ? ? bmse000053 3 36 ? ? bmse000053 3 37 ? ? bmse000053 3 38 ? ? bmse000053 3 39 ? ? bmse000053 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 68048920 ? Height bmse000053 3 2 42087488 ? Height bmse000053 3 3 42928800 ? Height bmse000053 3 4 33819104 ? Height bmse000053 3 5 32626378 ? Height bmse000053 3 6 112236008 ? Height bmse000053 3 7 27732366 ? Height bmse000053 3 8 37093960 ? Height bmse000053 3 9 25720026 ? Height bmse000053 3 10 69157464 ? Height bmse000053 3 11 53374488 ? Height bmse000053 3 12 55240200 ? Height bmse000053 3 13 47049632 ? Height bmse000053 3 14 48457640 ? Height bmse000053 3 15 15844827 ? Height bmse000053 3 16 30342786 ? Height bmse000053 3 17 19296578 ? Height bmse000053 3 18 45813544 ? Height bmse000053 3 19 29888780 ? Height bmse000053 3 20 42478488 ? Height bmse000053 3 21 39965976 ? Height bmse000053 3 22 40074924 ? Height bmse000053 3 23 54282176 ? Height bmse000053 3 24 35663112 ? Height bmse000053 3 25 39846864 ? Height bmse000053 3 26 42526892 ? Height bmse000053 3 27 37528884 ? Height bmse000053 3 28 28640874 ? Height bmse000053 3 29 60669736 ? Height bmse000053 3 30 25547284 ? Height bmse000053 3 31 28367574 ? Height bmse000053 3 32 14984000 ? Height bmse000053 3 33 14475985 ? Height bmse000053 3 34 55889396 ? Height bmse000053 3 35 48882680 ? Height bmse000053 3 36 38534612 ? Height bmse000053 3 37 45452500 ? Height bmse000053 3 38 25633662 ? Height bmse000053 3 39 14178086 ? Height bmse000053 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 9.338 ? bmse000053 3 2 1 9.161 ? bmse000053 3 3 1 9.149 ? bmse000053 3 4 1 8.833 ? bmse000053 3 5 1 8.817 ? bmse000053 3 6 1 8.379 ? bmse000053 3 7 1 8.210 ? bmse000053 3 8 1 8.195 ? bmse000053 3 9 1 8.182 ? bmse000053 3 10 1 8.018 ? bmse000053 3 11 1 6.101 ? bmse000053 3 12 1 6.091 ? bmse000053 3 13 1 5.998 ? bmse000053 3 14 1 5.987 ? bmse000053 3 15 1 4.778 ? bmse000053 3 16 1 4.767 ? bmse000053 3 17 1 4.756 ? bmse000053 3 18 1 4.560 ? bmse000053 3 19 1 4.535 ? bmse000053 3 20 1 4.526 ? bmse000053 3 21 1 4.516 ? bmse000053 3 22 1 4.514 ? bmse000053 3 23 1 4.504 ? bmse000053 3 24 1 4.493 ? bmse000053 3 25 1 4.457 ? bmse000053 3 26 1 4.451 ? bmse000053 3 27 1 4.448 ? bmse000053 3 28 1 4.441 ? bmse000053 3 29 1 4.398 ? bmse000053 3 30 1 4.381 ? bmse000053 3 31 1 4.373 ? bmse000053 3 32 1 4.298 ? bmse000053 3 33 1 4.292 ? bmse000053 3 34 1 4.275 ? bmse000053 3 35 1 4.269 ? bmse000053 3 36 1 4.250 ? bmse000053 3 37 1 4.243 ? bmse000053 3 38 1 4.233 ? bmse000053 3 39 1 4.217 ? bmse000053 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 bmse000053 _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 ? ? bmse000053 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 ? ? bmse000053 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000053 4 2 ? ? bmse000053 4 3 ? ? bmse000053 4 4 ? ? bmse000053 4 5 ? ? bmse000053 4 6 ? ? bmse000053 4 7 ? ? bmse000053 4 8 ? ? bmse000053 4 9 ? ? bmse000053 4 10 ? ? bmse000053 4 11 ? ? bmse000053 4 12 ? ? bmse000053 4 13 ? ? bmse000053 4 14 ? ? bmse000053 4 15 ? ? bmse000053 4 16 ? ? bmse000053 4 17 ? ? bmse000053 4 18 ? ? bmse000053 4 19 ? ? bmse000053 4 20 ? ? bmse000053 4 21 ? ? bmse000053 4 22 ? ? bmse000053 4 23 ? ? bmse000053 4 24 ? ? bmse000053 4 25 ? ? bmse000053 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 1 167.801 ? ? ? ? bmse000053 4 2 1 157.772 ? ? ? ? bmse000053 4 3 1 155.328 ? ? ? ? bmse000053 4 4 1 151.382 ? ? ? ? bmse000053 4 5 1 148.433 ? ? ? ? bmse000053 4 6 1 145.053 ? ? ? ? bmse000053 4 7 1 142.647 ? ? ? ? bmse000053 4 8 1 142.304 ? ? ? ? bmse000053 4 9 1 136.298 ? ? ? ? bmse000053 4 10 1 131.331 ? ? ? ? bmse000053 4 11 1 120.806 ? ? ? ? bmse000053 4 12 1 102.740 ? ? ? ? bmse000053 4 13 1 89.704 ? ? ? ? bmse000053 4 14 1 89.633 ? ? ? ? bmse000053 4 15 1 89.392 ? ? ? ? bmse000053 4 16 1 86.542 ? ? ? ? bmse000053 4 17 1 86.471 ? ? ? ? bmse000053 4 18 1 80.331 ? ? ? ? bmse000053 4 19 1 76.703 ? ? ? ? bmse000053 4 20 1 73.278 ? ? ? ? bmse000053 4 21 1 73.112 ? ? ? ? bmse000053 4 22 1 68.197 ? ? ? ? bmse000053 4 23 1 68.155 ? ? ? ? bmse000053 4 24 1 67.668 ? ? ? ? bmse000053 4 25 1 67.627 ? ? ? ? bmse000053 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 ? ? 167.801 ? ? ? 1 1 1 1 C21 ? bmse000053 4 2 1 ? ? 157.772 ? ? ? 1 1 1 1 C11 ? bmse000053 4 3 1 ? ? 155.328 ? ? ? 1 1 1 1 C5 ? bmse000053 4 4 1 ? ? 151.382 ? ? ? 1 1 1 1 C12 ? bmse000053 4 5 1 ? ? 148.433 ? ? ? 1 1 1 1 C2 ? bmse000053 4 6 1 ? ? 145.053 ? ? ? 1 1 1 1 C3 ? bmse000053 4 7 1 ? ? 142.647 ? ? ? 1 1 1 1 C4 ? bmse000053 4 8 1 ? ? 142.304 ? ? ? 1 1 1 1 C6 ? bmse000053 4 9 1 ? ? 136.298 ? ? ? 1 1 1 1 C9 ? bmse000053 4 10 1 ? ? 131.331 ? ? ? 1 1 1 1 C1 ? bmse000053 4 11 1 ? ? 120.806 ? ? ? 1 1 1 1 C10 ? bmse000053 4 12 1 ? ? 102.740 ? ? ? 1 1 1 1 C20 ? bmse000053 4 13 1 ? ? 89.704 ? ? ? 1 1 1 1 C14 ? bmse000053 4 14 1 ? ? 89.633 ? ? ? 1 1 1 1 C14 ? bmse000053 4 15 1 ? ? 89.392 ? ? ? 1 1 1 1 C19 ? bmse000053 4 16 1 ? ? 86.542 ? ? ? 1 1 1 1 C13 ? bmse000053 4 17 1 ? ? 86.471 ? ? ? 1 1 1 1 C13 ? bmse000053 4 18 1 ? ? 80.331 ? ? ? 1 1 1 1 C18 ? bmse000053 4 19 1 ? ? 76.703 ? ? ? 1 1 1 1 C17 ? bmse000053 4 20 1 ? ? 73.278 ? ? ? 1 1 1 1 C16 ? bmse000053 4 21 1 ? ? 73.112 ? ? ? 1 1 1 1 C15 ? bmse000053 4 22 1 ? ? 68.197 ? ? ? 1 1 1 1 C7 ? bmse000053 4 23 1 ? ? 68.155 ? ? ? 1 1 1 1 C7 ? bmse000053 4 24 1 ? ? 67.668 ? ? ? 1 1 1 1 C8 ? bmse000053 4 25 1 ? ? 67.627 ? ? ? 1 1 1 1 C8 ? bmse000053 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 ? ? bmse000053 4 2 ? ? bmse000053 4 3 ? ? bmse000053 4 4 ? ? bmse000053 4 5 ? ? bmse000053 4 6 ? ? bmse000053 4 7 ? ? bmse000053 4 8 ? ? bmse000053 4 9 ? ? bmse000053 4 10 ? ? bmse000053 4 11 ? ? bmse000053 4 12 ? ? bmse000053 4 13 ? ? bmse000053 4 14 ? ? bmse000053 4 15 ? ? bmse000053 4 16 ? ? bmse000053 4 17 ? ? bmse000053 4 18 ? ? bmse000053 4 19 ? ? bmse000053 4 20 ? ? bmse000053 4 21 ? ? bmse000053 4 22 ? ? bmse000053 4 23 ? ? bmse000053 4 24 ? ? bmse000053 4 25 ? ? bmse000053 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 68084864 ? Height bmse000053 4 2 56516204 ? Height bmse000053 4 3 93162232 ? Height bmse000053 4 4 83033520 ? Height bmse000053 4 5 83972104 ? Height bmse000053 4 6 72714600 ? Height bmse000053 4 7 70615840 ? Height bmse000053 4 8 81063448 ? Height bmse000053 4 9 86212000 ? Height bmse000053 4 10 84101888 ? Height bmse000053 4 11 68316096 ? Height bmse000053 4 12 115828424 ? Height bmse000053 4 13 57948492 ? Height bmse000053 4 14 50886484 ? Height bmse000053 4 15 107408616 ? Height bmse000053 4 16 51296816 ? Height bmse000053 4 17 52640128 ? Height bmse000053 4 18 137957792 ? Height bmse000053 4 19 135875936 ? Height bmse000053 4 20 134168128 ? Height bmse000053 4 21 129302096 ? Height bmse000053 4 22 43172988 ? Height bmse000053 4 23 39980528 ? Height bmse000053 4 24 48023732 ? Height bmse000053 4 25 47515964 ? Height bmse000053 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 1 167.820 ? bmse000053 4 2 1 157.787 ? bmse000053 4 3 1 155.348 ? bmse000053 4 4 1 151.403 ? bmse000053 4 5 1 148.455 ? bmse000053 4 6 1 145.069 ? bmse000053 4 7 1 142.668 ? bmse000053 4 8 1 142.329 ? bmse000053 4 9 1 136.321 ? bmse000053 4 10 1 131.352 ? bmse000053 4 11 1 120.829 ? bmse000053 4 12 1 102.760 ? bmse000053 4 13 1 89.721 ? bmse000053 4 14 1 89.646 ? bmse000053 4 15 1 89.414 ? bmse000053 4 16 1 86.561 ? bmse000053 4 17 1 86.491 ? bmse000053 4 18 1 80.348 ? bmse000053 4 19 1 76.722 ? bmse000053 4 20 1 73.295 ? bmse000053 4 21 1 73.128 ? bmse000053 4 22 1 68.214 ? bmse000053 4 23 1 68.168 ? bmse000053 4 24 1 67.689 ? bmse000053 4 25 1 67.643 ? bmse000053 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 bmse000053 _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 ? ? bmse000053 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 ? ? bmse000053 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000053 5 2 ? ? bmse000053 5 3 ? ? bmse000053 5 4 ? ? bmse000053 5 5 ? ? bmse000053 5 6 ? ? bmse000053 5 7 ? ? bmse000053 5 8 ? ? bmse000053 5 9 ? ? bmse000053 5 10 ? ? bmse000053 5 11 ? ? bmse000053 5 12 ? ? bmse000053 5 13 ? ? bmse000053 5 14 ? ? bmse000053 5 15 ? ? bmse000053 5 16 ? ? bmse000053 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 1 155.324 ? ? ? ? bmse000053 5 2 1 148.430 ? ? ? ? bmse000053 5 3 1 145.051 ? ? ? ? bmse000053 5 4 1 142.646 ? ? ? ? bmse000053 5 5 1 142.300 ? ? ? ? bmse000053 5 6 1 131.328 ? ? ? ? bmse000053 5 7 1 102.739 ? ? ? ? bmse000053 5 8 1 89.702 ? ? ? ? bmse000053 5 9 1 89.631 ? ? ? ? bmse000053 5 10 1 89.388 ? ? ? ? bmse000053 5 11 1 86.540 ? ? ? ? bmse000053 5 12 1 86.469 ? ? ? ? bmse000053 5 13 1 80.330 ? ? ? ? bmse000053 5 14 1 76.702 ? ? ? ? bmse000053 5 15 1 73.277 ? ? ? ? bmse000053 5 16 1 73.112 ? ? ? ? bmse000053 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 ? ? 155.324 ? ? ? 1 1 1 1 C5 ? bmse000053 5 2 1 ? ? 148.430 ? ? ? 1 1 1 1 C2 ? bmse000053 5 3 1 ? ? 145.051 ? ? ? 1 1 1 1 C3 ? bmse000053 5 4 1 ? ? 142.646 ? ? ? 1 1 1 1 C4 ? bmse000053 5 5 1 ? ? 142.300 ? ? ? 1 1 1 1 C6 ? bmse000053 5 6 1 ? ? 131.328 ? ? ? 1 1 1 1 C1 ? bmse000053 5 7 1 ? ? 102.739 ? ? ? 1 1 1 1 C20 ? bmse000053 5 8 1 ? ? 89.702 ? ? ? 1 1 1 1 C14 ? bmse000053 5 9 1 ? ? 89.631 ? ? ? 1 1 1 1 C14 ? bmse000053 5 10 1 ? ? 89.388 ? ? ? 1 1 1 1 C19 ? bmse000053 5 11 1 ? ? 86.540 ? ? ? 1 1 1 1 C13 ? bmse000053 5 12 1 ? ? 86.469 ? ? ? 1 1 1 1 C13 ? bmse000053 5 13 1 ? ? 80.330 ? ? ? 1 1 1 1 C18 ? bmse000053 5 14 1 ? ? 76.702 ? ? ? 1 1 1 1 C17 ? bmse000053 5 15 1 ? ? 73.277 ? ? ? 1 1 1 1 C16 ? bmse000053 5 16 1 ? ? 73.112 ? ? ? 1 1 1 1 C15 ? bmse000053 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 bmse000053 _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 ? ? bmse000053 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 ? ? bmse000053 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000053 6 2 ? ? bmse000053 6 3 ? ? bmse000053 6 4 ? ? bmse000053 6 5 ? ? bmse000053 6 6 ? ? bmse000053 6 7 ? ? bmse000053 6 8 ? ? bmse000053 6 9 ? ? bmse000053 6 10 ? ? bmse000053 6 11 ? ? bmse000053 6 12 ? ? bmse000053 6 13 ? ? bmse000053 6 14 ? ? bmse000053 6 15 ? ? bmse000053 6 16 ? ? bmse000053 6 17 ? ? bmse000053 6 18 ? ? bmse000053 6 19 ? ? bmse000053 6 20 ? ? bmse000053 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 1 155.323 ? positive ? ? bmse000053 6 2 1 148.429 ? positive ? ? bmse000053 6 3 1 145.050 ? positive ? ? bmse000053 6 4 1 142.645 ? positive ? ? bmse000053 6 5 1 142.299 ? positive ? ? bmse000053 6 6 1 131.328 ? positive ? ? bmse000053 6 7 1 102.738 ? positive ? ? bmse000053 6 8 1 89.702 ? positive ? ? bmse000053 6 9 1 89.631 ? positive ? ? bmse000053 6 10 1 89.387 ? positive ? ? bmse000053 6 11 1 86.540 ? positive ? ? bmse000053 6 12 1 86.469 ? positive ? ? bmse000053 6 13 1 80.330 ? positive ? ? bmse000053 6 14 1 76.701 ? positive ? ? bmse000053 6 15 1 73.277 ? positive ? ? bmse000053 6 16 1 73.111 ? positive ? ? bmse000053 6 17 1 68.197 ? negative ? ? bmse000053 6 18 1 68.155 ? negative ? ? bmse000053 6 19 1 67.667 ? negative ? ? bmse000053 6 20 1 67.626 ? negative ? ? bmse000053 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 ? ? 155.323 ? ? ? 1 1 1 1 C5 ? bmse000053 6 2 1 ? ? 148.429 ? ? ? 1 1 1 1 C2 ? bmse000053 6 3 1 ? ? 145.050 ? ? ? 1 1 1 1 C3 ? bmse000053 6 4 1 ? ? 142.645 ? ? ? 1 1 1 1 C4 ? bmse000053 6 5 1 ? ? 142.299 ? ? ? 1 1 1 1 C6 ? bmse000053 6 6 1 ? ? 131.328 ? ? ? 1 1 1 1 C1 ? bmse000053 6 7 1 ? ? 102.738 ? ? ? 1 1 1 1 C20 ? bmse000053 6 8 1 ? ? 89.702 ? ? ? 1 1 1 1 C14 ? bmse000053 6 9 1 ? ? 89.631 ? ? ? 1 1 1 1 C14 ? bmse000053 6 10 1 ? ? 89.387 ? ? ? 1 1 1 1 C19 ? bmse000053 6 11 1 ? ? 86.540 ? ? ? 1 1 1 1 C13 ? bmse000053 6 12 1 ? ? 86.469 ? ? ? 1 1 1 1 C13 ? bmse000053 6 13 1 ? ? 80.330 ? ? ? 1 1 1 1 C18 ? bmse000053 6 14 1 ? ? 76.701 ? ? ? 1 1 1 1 C17 ? bmse000053 6 15 1 ? ? 73.277 ? ? ? 1 1 1 1 C16 ? bmse000053 6 16 1 ? ? 73.111 ? ? ? 1 1 1 1 C15 ? bmse000053 6 17 1 ? ? 68.197 ? ? ? 1 1 1 1 C7 ? bmse000053 6 18 1 ? ? 68.155 ? ? ? 1 1 1 1 C7 ? bmse000053 6 19 1 ? ? 67.667 ? ? ? 1 1 1 1 C8 ? bmse000053 6 20 1 ? ? 67.626 ? ? ? 1 1 1 1 C8 ? bmse000053 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 bmse000053 _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 ? ? bmse000053 7 2 C 13 "Full C" ? 18854.426945718 ? ? bmse000053 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 ? ? bmse000053 7 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000053 7 2 ? ? bmse000053 7 3 ? ? bmse000053 7 4 ? ? bmse000053 7 5 ? ? bmse000053 7 6 ? ? bmse000053 7 7 ? ? bmse000053 7 8 ? ? bmse000053 7 9 ? ? bmse000053 7 10 ? ? bmse000053 7 11 ? ? bmse000053 7 12 ? ? bmse000053 7 13 ? ? bmse000053 7 14 ? ? bmse000053 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 9.166 ? ? ? 1JCH bmse000053 7 1 2 145.000 ? ? ? 1JCH bmse000053 7 2 1 9.340 ? ? ? 1JCH bmse000053 7 2 2 142.595 ? ? ? 1JCH bmse000053 7 3 1 8.373 ? ? ? 1JCH bmse000053 7 3 2 142.267 ? ? ? 1JCH bmse000053 7 4 1 8.203 ? ? ? 1JCH bmse000053 7 4 2 131.214 ? ? ? 1JCH bmse000053 7 5 1 6.096 ? ? ? 1JCH bmse000053 7 5 2 102.706 ? ? ? 1JCH bmse000053 7 6 1 5.995 ? ? ? 1JCH bmse000053 7 6 2 89.342 ? ? ? 1JCH bmse000053 7 7 1 4.567 ? ? ? 1JCH bmse000053 7 7 2 89.687 ? ? ? 1JCH bmse000053 7 8 1 4.401 ? ? ? 1JCH bmse000053 7 8 2 86.457 ? ? ? 1JCH bmse000053 7 9 1 4.503 ? ? ? 1JCH bmse000053 7 9 2 80.370 ? ? ? 1JCH bmse000053 7 10 1 4.776 ? ? ? 1JCH bmse000053 7 10 2 76.644 ? ? ? 1JCH bmse000053 7 11 1 4.450 ? ? ? 1JCH bmse000053 7 11 2 73.254 ? ? ? 1JCH bmse000053 7 12 1 4.529 ? ? ? 1JCH bmse000053 7 12 2 73.089 ? ? ? 1JCH bmse000053 7 13 1 4.275 ? ? ? 1JCH bmse000053 7 13 2 68.022 ? ? ? 1JCH bmse000053 7 14 1 4.392 ? ? ? 1JCH bmse000053 7 14 2 67.619 ? ? ? 1JCH bmse000053 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 ? ? 9.166 ? ? ? 1 1 1 1 H47 ? bmse000053 7 1 2 ? ? 145.000 ? ? ? 1 1 1 1 C3 ? bmse000053 7 2 1 ? ? 9.340 ? ? ? 1 1 1 1 H48 ? bmse000053 7 2 2 ? ? 142.595 ? ? ? 1 1 1 1 C4 ? bmse000053 7 3 1 ? ? 8.373 ? ? ? 1 1 1 1 H50 ? bmse000053 7 3 2 ? ? 142.267 ? ? ? 1 1 1 1 C6 ? bmse000053 7 4 1 ? ? 8.203 ? ? ? 1 1 1 1 H45 ? bmse000053 7 4 2 ? ? 131.214 ? ? ? 1 1 1 1 C1 ? bmse000053 7 5 1 ? ? 6.096 ? ? ? 1 1 1 1 H62 ? bmse000053 7 5 2 ? ? 102.706 ? ? ? 1 1 1 1 C20 ? bmse000053 7 6 1 ? ? 5.995 ? ? ? 1 1 1 1 H61 ? bmse000053 7 6 2 ? ? 89.342 ? ? ? 1 1 1 1 C19 ? bmse000053 7 7 1 ? ? 4.567 ? ? ? 1 1 1 1 H56 ? bmse000053 7 7 2 ? ? 89.687 ? ? ? 1 1 1 1 C14 ? bmse000053 7 8 1 ? ? 4.401 ? ? ? 1 1 1 1 H55 ? bmse000053 7 8 2 ? ? 86.457 ? ? ? 1 1 1 1 C13 ? bmse000053 7 9 1 ? ? 4.503 ? ? ? 1 1 1 1 H60 ? bmse000053 7 9 2 ? ? 80.370 ? ? ? 1 1 1 1 C18 ? bmse000053 7 10 1 ? ? 4.776 ? ? ? 1 1 1 1 H59 ? bmse000053 7 10 2 ? ? 76.644 ? ? ? 1 1 1 1 C17 ? bmse000053 7 11 1 ? ? 4.450 ? ? ? 1 1 1 1 H58 ? bmse000053 7 11 2 ? ? 73.254 ? ? ? 1 1 1 1 C16 ? bmse000053 7 12 1 ? ? 4.529 ? ? ? 1 1 1 1 H57 ? bmse000053 7 12 2 ? ? 73.089 ? ? ? 1 1 1 1 C15 ? bmse000053 7 13 1 ? ? 4.275 ? ? ? 1 1 1 1 H51 ? bmse000053 7 13 1 ? ? 4.275 ? ? ? 1 1 1 1 H52 ? bmse000053 7 13 2 ? ? 68.022 ? ? ? 1 1 1 1 C7 ? bmse000053 7 14 1 ? ? 4.392 ? ? ? 1 1 1 1 H53 ? bmse000053 7 14 1 ? ? 4.392 ? ? ? 1 1 1 1 H54 ? bmse000053 7 14 2 ? ? 67.619 ? ? ? 1 1 1 1 C8 ? bmse000053 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 bmse000053 _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 ? ? bmse000053 8 2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000053 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 ? ? bmse000053 8 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000053 8 2 ? ? bmse000053 8 3 ? ? bmse000053 8 4 ? ? bmse000053 8 5 ? ? bmse000053 8 6 ? ? bmse000053 8 7 ? ? bmse000053 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 9.337 ? ? ? LR bmse000053 8 1 2 102.732 ? ? ? LR bmse000053 8 2 1 9.341 ? ? ? LR bmse000053 8 2 2 136.195 ? ? ? LR bmse000053 8 3 1 9.329 ? ? ? LR bmse000053 8 3 2 144.729 ? ? ? LR bmse000053 8 4 1 9.339 ? ? ? LR bmse000053 8 4 2 148.345 ? ? ? LR bmse000053 8 5 1 9.340 ? ? ? LR bmse000053 8 5 2 167.707 ? ? ? LR bmse000053 8 6 1 7.996 ? ? ? LR bmse000053 8 6 2 157.623 ? ? ? LR bmse000053 8 7 1 7.996 ? ? ? LR bmse000053 8 7 2 151.198 ? ? ? LR bmse000053 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 ? ? 9.337 ? ? ? 1 1 1 1 H48 ? bmse000053 8 1 2 ? ? 102.732 ? ? ? 1 1 1 1 C20 ? bmse000053 8 2 1 ? ? 9.341 ? ? ? 1 1 1 1 H48 ? bmse000053 8 2 2 ? ? 136.195 ? ? ? 1 1 1 1 C9 ? bmse000053 8 3 1 ? ? 9.329 ? ? ? 1 1 1 1 H48 ? bmse000053 8 3 2 ? ? 144.729 ? ? ? 1 1 1 1 C3 ? bmse000053 8 4 1 ? ? 9.339 ? ? ? 1 1 1 1 H48 ? bmse000053 8 4 2 ? ? 148.345 ? ? ? 1 1 1 1 C2 ? bmse000053 8 5 1 ? ? 9.340 ? ? ? 1 1 1 1 H48 ? bmse000053 8 5 2 ? ? 167.707 ? ? ? 1 1 1 1 C21 ? bmse000053 8 6 1 ? ? 7.996 ? ? ? 1 1 1 1 H49 ? bmse000053 8 6 2 ? ? 157.623 ? ? ? 1 1 1 1 C11 ? bmse000053 8 7 1 ? ? 7.996 ? ? ? 1 1 1 1 H49 ? bmse000053 8 7 2 ? ? 151.198 ? ? ? 1 1 1 1 C12 ? bmse000053 8 stop_ save_ save_spectral_peak_COSY _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_COSY _Spectral_peak_list.Entry_ID bmse000053 _Spectral_peak_list.ID 9 _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 10 _Spectral_peak_list.Experiment_name '2D [1H,1H]-COSY' _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 ? ? bmse000053 9 2 H 1 "Full H" ? 6493.50194331569 ? ? bmse000053 9 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 ? ? bmse000053 9 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000053 9 2 ? ? bmse000053 9 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 5.993 ? ? ? ? bmse000053 9 1 2 4.772 ? ? ? ? bmse000053 9 2 1 4.525 ? ? ? ? bmse000053 9 2 2 4.772 ? ? ? ? bmse000053 9 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 ? ? 5.993 ? ? ? 1 1 1 1 H61 ? bmse000053 9 1 2 ? ? 4.772 ? ? ? 1 1 1 1 H59 ? bmse000053 9 2 1 ? ? 4.525 ? ? ? 1 1 1 1 H57 ? bmse000053 9 2 2 ? ? 4.772 ? ? ? 1 1 1 1 H59 ? bmse000053 9 stop_ save_