data_bmse000055 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000055 _Entry.Title NADPH _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 NADPH 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. ? ? bmse000055 2 Mark Anderson M. E. ? bmse000055 3 John Markley J. L. ? bmse000055 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 bmse000055 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000055 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 35 bmse000055 "1H chemical shifts" 35 bmse000055 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB "Original spectra from MMC" bmse000055 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000055 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000055 4 2007-10-03 2007-10-03 update Author "Transitions and assignments provided by Gareth Westler" bmse000055 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000055 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000055 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000055 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000055 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000055 10 2010-11-08 2010-11-08 update BMRB "Reset sweep widths to those found in parameter files" bmse000055 11 2010-11-09 2010-11-09 update BMRB "Set NMR_STAR_version to correct version" bmse000055 12 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000055 13 2011-01-28 2011-01-28 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000055 14 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000055 15 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000055 16 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000055 17 2011-05-18 2011-05-18 update BMRB "Removed previous assigned chemical shifts and peak lists" bmse000055 18 2011-05-18 2011-05-18 update BMRB "Replaced spectral data with new data and images" bmse000055 19 2011-05-20 2011-05-20 update BMRB "Removed previous peak lists" bmse000055 20 2011-05-20 2011-05-20 update BMRB "Replaced spectral data with new data and images" bmse000055 21 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000055 22 2011-10-11 2011-10-11 update BMRB "Added supplemental data at pH 7.4" bmse000055 23 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000055 24 2012-06-08 2012-06-08 update BMRB "Updating transitions; fixed peak description" bmse000055 25 2012-07-19 2012-07-19 update BMRB "removed existing assignments, existing spectral peaks" bmse000055 26 2012-07-19 2012-07-19 update BMRB "Updating transitions; fixed peak description" bmse000055 27 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000055 28 2012-09-12 2012-09-12 update BMRB "Fixed erroneous sample label for 2mM 1H spectral loop" bmse000055 29 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164903 to database loop" bmse000055 30 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000055 31 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000055 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000055 _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. ? bmse000055 1 2 T. Barrett T. ? ? bmse000055 1 3 D. Benson D. A. ? bmse000055 1 4 S. Bryant S. H. ? bmse000055 1 5 K. Canese K. ? ? bmse000055 1 6 V. Chetvenin V. ? ? bmse000055 1 7 D. Church D. M. ? bmse000055 1 8 M. DiCuccio M. ? ? bmse000055 1 9 R. Edgar R. ? ? bmse000055 1 10 S. Federhen S. ? ? bmse000055 1 11 L. Geer L. Y. ? bmse000055 1 12 W. Helmberg W. ? ? bmse000055 1 13 Y. Kapustin Y. ? ? bmse000055 1 14 D. Kenton D. L. ? bmse000055 1 15 O. Khovayko O. ? ? bmse000055 1 16 D. Lipman D. J. ? bmse000055 1 17 T. Madden T. L. ? bmse000055 1 18 D. Maglott D. R. ? bmse000055 1 19 J. Ostell J. ? ? bmse000055 1 20 K. Pruitt K. D. ? bmse000055 1 21 G. Schuler G. D. ? bmse000055 1 22 L. Schriml L. M. ? bmse000055 1 23 E. Sequeira E. ? ? bmse000055 1 24 S. Sherry S. T. ? bmse000055 1 25 K. Sirotkin K. ? ? bmse000055 1 26 A. Souvorov A. ? ? bmse000055 1 27 G. Starchenko G. ? ? bmse000055 1 28 T. Suzek T. O. ? bmse000055 1 29 R. Tatusov R. ? ? bmse000055 1 30 T. Tatusova T. A. ? bmse000055 1 31 L. Bagner L. ? ? bmse000055 1 32 E. Yaschenko E. ? ? bmse000055 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000055 _Assembly.ID 1 _Assembly.Name NADPH _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 NADPH 1 $NADPH yes native no no . . . bmse000055 1 stop_ save_ save_NADPH _Entity.Sf_category entity _Entity.Sf_framecode NADPH _Entity.Entry_ID bmse000055 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name NADPH _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 bmse000055 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 bmse000055 _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 $NADPH . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000055 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 bmse000055 _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 $NADPH . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000055 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000055 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name NADPH _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/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 H30 N7 O17 P3' _Chem_comp.Formula_weight 745.4208830000 _Chem_comp.Formula_mono_iso_wt_nat 745.091102105 _Chem_comp.Formula_mono_iso_wt_13C 766.161553699 _Chem_comp.Formula_mono_iso_wt_15N 752.070346357 _Chem_comp.Formula_mono_iso_wt_13C_15N 773.1407979513 _Chem_comp.Image_file_name standards/NADPH/lit/3307.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/NADPH/lit/3307.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 NADPH synonym bmse000055 1 ; Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'-5'-ester with 1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinecarboxamide ; synonym bmse000055 1 "Dihydronicotinamide-adenine dinucleotide phosphate" synonym bmse000055 1 "Nicotinamide adenine dinucleotide phosphate" synonym bmse000055 1 TPNH synonym bmse000055 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)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid ; IUPAC bmse000055 1 ; [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid ; IUPAC_TRADITIONAL bmse000055 1 ; [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid ; IUPAC_CAS bmse000055 1 ; [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid ; IUPAC_OPENEYE bmse000055 1 ; [(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(6-aminopurin-9-yl)-4-hydroxy-oxolan-3-yl]oxyphosphonic acid ; IUPAC_SYSTEMATIC bmse000055 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)OP(=O)(O)O)O)O)O ; bmse000055 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)OP(=O)(O)O)O)O)O bmse000055 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 H1 H ? ? ? ? 1.9623 -0.7451 bmse000055 1 H2 H ? ? ? ? 6.3811 -1.5551 bmse000055 1 H3 H ? ? ? ? 17.4021 4.0002 bmse000055 1 H4 H ? ? ? ? 15.8170 3.6661 bmse000055 1 H5 H ? ? ? ? 16.3956 0.9205 bmse000055 1 H6 H ? ? ? ? 18.4243 2.3745 bmse000055 1 H7 H ? ? ? ? 18.2599 3.1544 bmse000055 1 H8 H ? ? ? ? 4.8788 1.9162 bmse000055 1 H9 H ? ? ? ? 12.9406 1.4028 bmse000055 1 H10 H ? ? ? ? 4.6194 0.4582 bmse000055 1 H11 H ? ? ? ? 14.1950 0.6156 bmse000055 1 H12 H ? ? ? ? 6.9934 1.2251 bmse000055 1 H13 H ? ? ? ? 13.3016 2.8390 bmse000055 1 H14 H ? ? ? ? 5.9258 -0.2390 bmse000055 1 H15 H ? ? ? ? 15.3312 1.5654 bmse000055 1 H16 H ? ? ? ? 7.5991 2.6073 bmse000055 1 H17 H ? ? ? ? 6.8063 2.5254 bmse000055 1 H18 H ? ? ? ? 12.7677 3.1415 bmse000055 1 H19 H ? ? ? ? 11.9749 3.0596 bmse000055 1 H20 H ? ? ? ? 2.8283 -3.8651 bmse000055 1 H21 H ? ? ? ? 3.9022 -3.8651 bmse000055 1 H22 H ? ? ? ? 19.6271 0.7165 bmse000055 1 H23 H ? ? ? ? 19.4057 1.7673 bmse000055 1 H24 H ? ? ? ? 5.5993 3.2298 bmse000055 1 H25 H ? ? ? ? 13.0594 -0.0907 bmse000055 1 H26 H ? ? ? ? 14.7211 -0.2683 bmse000055 1 C27 C ? ? ? ? 2.4992 -1.0551 bmse000055 1 C28 C ? ? ? ? 5.7611 -1.5551 bmse000055 1 C29 C ? ? ? ? 4.2313 -2.0551 bmse000055 1 C30 C ? ? ? ? 4.2313 -1.0551 bmse000055 1 C31 C ? ? ? ? 3.3653 -2.5551 bmse000055 1 C32 C ? ? ? ? 17.2095 3.4108 bmse000055 1 C33 C ? ? ? ? 16.2310 3.2046 bmse000055 1 C34 C ? ? ? ? 16.5882 1.5098 bmse000055 1 C35 C ? ? ? ? 17.5667 1.7160 bmse000055 1 C36 C ? ? ? ? 18.2346 0.9717 bmse000055 1 C37 C ? ? ? ? 17.8774 2.6665 bmse000055 1 C38 C ? ? ? ? 5.4910 1.8182 bmse000055 1 C39 C ? ? ? ? 13.5392 1.2413 bmse000055 1 C40 C ? ? ? ? 4.9018 1.0102 bmse000055 1 C41 C ? ? ? ? 14.5335 1.1350 bmse000055 1 C42 C ? ? ? ? 6.4415 1.5075 bmse000055 1 C43 C ? ? ? ? 13.3330 2.2198 bmse000055 1 C44 C ? ? ? ? 5.4882 0.2002 bmse000055 1 C45 C ? ? ? ? 14.9419 2.0479 bmse000055 1 C46 C ? ? ? ? 7.2515 2.0939 bmse000055 1 C47 C ? ? ? ? 12.4201 2.6281 bmse000055 1 N48 N ? ? ? ? 3.3653 -0.5551 bmse000055 1 N49 N ? ? ? ? 2.4992 -2.0551 bmse000055 1 N50 N ? ? ? ? 5.1775 -2.3598 bmse000055 1 N51 N ? ? ? ? 5.1775 -0.7504 bmse000055 1 N52 N ? ? ? ? 15.9204 2.2541 bmse000055 1 N53 N ? ? ? ? 3.3653 -3.5551 bmse000055 1 N54 N ? ? ? ? 19.2131 1.1779 bmse000055 1 O55 O ? ? ? ? 2.9048 2.7457 bmse000055 1 O56 O ? ? ? ? 2.5364 1.3803 bmse000055 1 O57 O ? ? ? ? 9.5608 1.4619 bmse000055 1 O58 O ? ? ? ? 11.1056 3.3629 bmse000055 1 O59 O ? ? ? ? 17.9239 0.0212 bmse000055 1 O60 O ? ? ? ? 4.2702 2.3773 bmse000055 1 O61 O ? ? ? ? 8.3880 3.0820 bmse000055 1 O62 O ? ? ? ? 10.2890 1.5372 bmse000055 1 O63 O ? ? ? ? 6.4398 0.5075 bmse000055 1 O64 O ? ? ? ? 14.1999 2.7183 bmse000055 1 O65 O ? ? ? ? 5.1836 2.7698 bmse000055 1 O66 O ? ? ? ? 12.8688 0.4993 bmse000055 1 O67 O ? ? ? ? 15.0320 0.2681 bmse000055 1 O68 O ? ? ? ? 3.9018 1.0119 bmse000055 1 O69 O ? ? ? ? 8.1644 1.6856 bmse000055 1 O70 O ? ? ? ? 11.6101 2.0417 bmse000055 1 O71 O ? ? ? ? 9.7844 2.8584 bmse000055 1 P72 P ? ? ? ? 3.4033 1.8788 bmse000055 1 P73 P ? ? ? ? 8.9744 2.2720 bmse000055 1 P74 P ? ? ? ? 10.6973 2.4500 bmse000055 1 H75 H ? ? ? ? 2.2848 2.7468 bmse000055 1 H76 H ? ? ? ? 2.0000 1.6912 bmse000055 1 H77 H ? ? ? ? 9.3076 0.8960 bmse000055 1 H78 H ? ? ? ? 10.7420 3.8651 bmse000055 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID H1 H1 BMRB bmse000055 1 H2 H2 BMRB bmse000055 1 H3 H3 BMRB bmse000055 1 H4 H4 BMRB bmse000055 1 H5 H5 BMRB bmse000055 1 H6 H6 BMRB bmse000055 1 H7 H7 BMRB bmse000055 1 H8 H8 BMRB bmse000055 1 H9 H9 BMRB bmse000055 1 H10 H10 BMRB bmse000055 1 H11 H11 BMRB bmse000055 1 H12 H12 BMRB bmse000055 1 H13 H13 BMRB bmse000055 1 H14 H14 BMRB bmse000055 1 H15 H15 BMRB bmse000055 1 H16 H16 BMRB bmse000055 1 H17 H17 BMRB bmse000055 1 H18 H18 BMRB bmse000055 1 H19 H19 BMRB bmse000055 1 H20 H20 BMRB bmse000055 1 H21 H21 BMRB bmse000055 1 H22 H22 BMRB bmse000055 1 H23 H23 BMRB bmse000055 1 H24 H24 BMRB bmse000055 1 H25 H25 BMRB bmse000055 1 H26 H26 BMRB bmse000055 1 C27 C27 BMRB bmse000055 1 C28 C28 BMRB bmse000055 1 C29 C29 BMRB bmse000055 1 C30 C30 BMRB bmse000055 1 C31 C31 BMRB bmse000055 1 C32 C32 BMRB bmse000055 1 C33 C33 BMRB bmse000055 1 C34 C34 BMRB bmse000055 1 C35 C35 BMRB bmse000055 1 C36 C36 BMRB bmse000055 1 C37 C37 BMRB bmse000055 1 C38 C38 BMRB bmse000055 1 C39 C39 BMRB bmse000055 1 C40 C40 BMRB bmse000055 1 C41 C41 BMRB bmse000055 1 C42 C42 BMRB bmse000055 1 C43 C43 BMRB bmse000055 1 C44 C44 BMRB bmse000055 1 C45 C45 BMRB bmse000055 1 C46 C46 BMRB bmse000055 1 C47 C47 BMRB bmse000055 1 N48 N48 BMRB bmse000055 1 N49 N49 BMRB bmse000055 1 N50 N50 BMRB bmse000055 1 N51 N51 BMRB bmse000055 1 N52 N52 BMRB bmse000055 1 N53 N53 BMRB bmse000055 1 N54 N54 BMRB bmse000055 1 O55 O55 BMRB bmse000055 1 O56 O56 BMRB bmse000055 1 O57 O57 BMRB bmse000055 1 O58 O58 BMRB bmse000055 1 O59 O59 BMRB bmse000055 1 O60 O60 BMRB bmse000055 1 O61 O61 BMRB bmse000055 1 O62 O62 BMRB bmse000055 1 O63 O63 BMRB bmse000055 1 O64 O64 BMRB bmse000055 1 O65 O65 BMRB bmse000055 1 O66 O66 BMRB bmse000055 1 O67 O67 BMRB bmse000055 1 O68 O68 BMRB bmse000055 1 O69 O69 BMRB bmse000055 1 O70 O70 BMRB bmse000055 1 O71 O71 BMRB bmse000055 1 P72 P72 BMRB bmse000055 1 P73 P73 BMRB bmse000055 1 P74 P74 BMRB bmse000055 1 H75 H75 BMRB bmse000055 1 H76 H76 BMRB bmse000055 1 H77 H77 BMRB bmse000055 1 H78 H78 BMRB bmse000055 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING H1 C27 ? bmse000055 1 2 covalent SING H2 C28 ? bmse000055 1 3 covalent SING H3 C32 ? bmse000055 1 4 covalent SING H4 C33 ? bmse000055 1 5 covalent SING H5 C34 ? bmse000055 1 6 covalent SING H6 C37 ? bmse000055 1 7 covalent SING H7 C37 ? bmse000055 1 8 covalent SING H8 C38 ? bmse000055 1 9 covalent SING H9 C39 ? bmse000055 1 10 covalent SING H10 C40 ? bmse000055 1 11 covalent SING H11 C41 ? bmse000055 1 12 covalent SING H12 C42 ? bmse000055 1 13 covalent SING H13 C43 ? bmse000055 1 14 covalent SING H14 C44 ? bmse000055 1 15 covalent SING H15 C45 ? bmse000055 1 16 covalent SING H16 C46 ? bmse000055 1 17 covalent SING H17 C46 ? bmse000055 1 18 covalent SING H18 C47 ? bmse000055 1 19 covalent SING H19 C47 ? bmse000055 1 20 covalent SING H20 N53 ? bmse000055 1 21 covalent SING H21 N53 ? bmse000055 1 22 covalent SING H22 N54 ? bmse000055 1 23 covalent SING H23 N54 ? bmse000055 1 24 covalent SING H24 O65 ? bmse000055 1 25 covalent SING H25 O66 ? bmse000055 1 26 covalent SING H26 O67 ? bmse000055 1 27 covalent DOUB C27 N48 ? bmse000055 1 28 covalent SING C27 N49 ? bmse000055 1 29 covalent DOUB C28 N50 ? bmse000055 1 30 covalent SING C28 N51 ? bmse000055 1 31 covalent DOUB C29 C30 ? bmse000055 1 32 covalent SING C29 C31 ? bmse000055 1 33 covalent SING C29 N50 ? bmse000055 1 34 covalent SING C30 N48 ? bmse000055 1 35 covalent SING C30 N51 ? bmse000055 1 36 covalent DOUB C31 N49 ? bmse000055 1 37 covalent SING C31 N53 ? bmse000055 1 38 covalent DOUB C32 C33 ? bmse000055 1 39 covalent SING C32 C37 ? bmse000055 1 40 covalent SING C33 N52 ? bmse000055 1 41 covalent DOUB C34 C35 ? bmse000055 1 42 covalent SING C34 N52 ? bmse000055 1 43 covalent SING C35 C36 ? bmse000055 1 44 covalent SING C35 C37 ? bmse000055 1 45 covalent SING C36 N54 ? bmse000055 1 46 covalent DOUB C36 O59 ? bmse000055 1 47 covalent SING C38 C40 ? bmse000055 1 48 covalent SING C38 C42 ? bmse000055 1 49 covalent SING C38 O65 ? bmse000055 1 50 covalent SING C39 C41 ? bmse000055 1 51 covalent SING C39 C43 ? bmse000055 1 52 covalent SING C39 O66 ? bmse000055 1 53 covalent SING C40 C44 ? bmse000055 1 54 covalent SING C40 O68 ? bmse000055 1 55 covalent SING C41 C45 ? bmse000055 1 56 covalent SING C41 O67 ? bmse000055 1 57 covalent SING C42 C46 ? bmse000055 1 58 covalent SING C42 O63 ? bmse000055 1 59 covalent SING C43 C47 ? bmse000055 1 60 covalent SING C43 O64 ? bmse000055 1 61 covalent SING C44 N51 ? bmse000055 1 62 covalent SING C44 O63 ? bmse000055 1 63 covalent SING C45 N52 ? bmse000055 1 64 covalent SING C45 O64 ? bmse000055 1 65 covalent SING C46 O69 ? bmse000055 1 66 covalent SING C47 O70 ? bmse000055 1 67 covalent SING O55 P72 ? bmse000055 1 68 covalent SING O55 H75 ? bmse000055 1 69 covalent SING O56 P72 ? bmse000055 1 70 covalent SING O56 H76 ? bmse000055 1 71 covalent SING O57 P73 ? bmse000055 1 72 covalent SING O57 H77 ? bmse000055 1 73 covalent SING O58 P74 ? bmse000055 1 74 covalent SING O58 H78 ? bmse000055 1 75 covalent DOUB O60 P72 ? bmse000055 1 76 covalent DOUB O61 P73 ? bmse000055 1 77 covalent DOUB O62 P74 ? bmse000055 1 78 covalent SING O68 P72 ? bmse000055 1 79 covalent SING O69 P73 ? bmse000055 1 80 covalent SING O70 P74 ? bmse000055 1 81 covalent SING O71 P73 ? bmse000055 1 82 covalent SING O71 P74 ? bmse000055 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 85164903 sid ? NADPH ? "matching entry" ? bmse000055 1 no PubChem 148687 sid ? NADPH ? "matching entry" ? bmse000055 1 no PubChem 5884 cid ? NADPH ? "matching entry" ? bmse000055 1 no PubChem 3307 sid ? NADPH ? "matching entry" ? bmse000055 1 no KEGG C00005 "compound ID" ? NADPH ? "matching entry" ? bmse000055 1 no "CAS Registry" 22046-90-8 "registry number" ? NADPH ? "matching entry" ? bmse000055 1 no "CAS Registry" 3545-01-5 "registry number" ? NADPH ? "matching entry" ? bmse000055 1 no "CAS Registry" 53-57-6 "registry number" ? NADPH ? "matching entry" ? bmse000055 1 no CHEBI 16474 ? ? NADPH ? "matching entry" ? bmse000055 1 no EINECS 200-177-6 ? ? NADPH ? "matching entry" ? bmse000055 1 no PDB NDP "Chemical Component" ? NADPH ? "matching entry" ? bmse000055 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 bmse000055 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000055 _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 NADPH "natural abundance" 1 $NADPH ? Solute 100 ? ? mM ? sigma "Nicotinamide adenine dinucleotide phosphate, reduced tetra(cyclohexylammonium) salt" ? bmse000055 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000055 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000055 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000055 1 5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse000055 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000055 _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 NADPH "natural abundance" 1 $NADPH ? Solute 0.5 ? ? mM ? sigma "Nicotinamide adenine dinucleotide phosphate, reduced tetra(cyclohexylammonium) salt" ? bmse000055 2 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000055 2 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000055 2 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000055 2 5 DSS ? ? ? ? Reference 0.0005 ? ? % ? ? ? ? bmse000055 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000055 _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 NADPH "natural abundance" 1 $NADPH ? Solute 2.0 ? ? mM ? sigma "Nicotinamide adenine dinucleotide phosphate, reduced tetra(cyclohexylammonium) salt" ? bmse000055 3 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000055 3 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000055 3 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000055 3 5 DSS ? ? ? ? Reference 0.002 ? ? % ? ? ? ? bmse000055 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 bmse000055 _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 8.07 ? pH bmse000055 1 temperature 298 ? K bmse000055 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 bmse000055 _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 7.4 ? pH bmse000055 2 temperature 298 ? K bmse000055 2 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000055 _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" ? ? bmse000055 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000055 1 Processing bmse000055 1 "Data analysis" bmse000055 1 "Peak picking" bmse000055 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000055 _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 bmse000055 _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 ? ? bmse000055 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000055 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000055 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000055 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000055 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000055 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000055 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000055 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000055 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000055 1 11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000055 1 12 "1D 1H" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000055 1 13 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000055 1 14 "1D 13C" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000055 1 15 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000055 1 16 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000055 1 17 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000055 1 18 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000055 1 19 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000055 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/NADPH/nmr/bmse000055/1H.5/* "Time-domain (raw spectral data)" ? bmse000055 1 1 standards/NADPH/nmr/bmse000055/spectra_png/1H.5/00.png "Spectral image" ? bmse000055 1 1 standards/NADPH/nmr/bmse000055/spectra_png/1H.5/01.png "Spectral image" ? bmse000055 1 1 standards/NADPH/nmr/bmse000055/spectra_png/1H.5/02.png "Spectral image" ? bmse000055 1 1 standards/NADPH/nmr/bmse000055/spectra_png/1H.5/03.png "Spectral image" ? bmse000055 1 2 standards/NADPH/nmr/bmse000055/1H_2/* "Time-domain (raw spectral data)" ? bmse000055 1 2 standards/NADPH/nmr/bmse000055/spectra_png/1H_2/00.png "Spectral image" ? bmse000055 1 2 standards/NADPH/nmr/bmse000055/spectra_png/1H_2/01.png "Spectral image" ? bmse000055 1 2 standards/NADPH/nmr/bmse000055/spectra_png/1H_2/02.png "Spectral image" ? bmse000055 1 2 standards/NADPH/nmr/bmse000055/spectra_png/1H_2/03.png "Spectral image" ? bmse000055 1 3 standards/NADPH/nmr/bmse000055/1H/* "Time-domain (raw spectral data)" ? bmse000055 1 3 standards/NADPH/nmr/bmse000055/spectra_png/1H/00.png "Spectral image" ? bmse000055 1 3 standards/NADPH/nmr/bmse000055/spectra_png/1H/01.png "Spectral image" ? bmse000055 1 3 standards/NADPH/nmr/bmse000055/spectra_png/1H/02.png "Spectral image" ? bmse000055 1 3 standards/NADPH/nmr/bmse000055/spectra_png/1H/03.png "Spectral image" ? bmse000055 1 4 standards/NADPH/nmr/bmse000055/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000055 1 4 standards/NADPH/nmr/bmse000055/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000055 1 4 standards/NADPH/nmr/bmse000055/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000055 1 5 standards/NADPH/nmr/bmse000055/13C/* "Time-domain (raw spectral data)" ? bmse000055 1 5 standards/NADPH/nmr/bmse000055/spectra_png/13C/00.png "Spectral image" ? bmse000055 1 5 standards/NADPH/nmr/bmse000055/spectra_png/13C/01.png "Spectral image" ? bmse000055 1 5 standards/NADPH/nmr/bmse000055/spectra_png/13C/02.png "Spectral image" ? bmse000055 1 6 standards/NADPH/nmr/bmse000055/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000055 1 6 standards/NADPH/nmr/bmse000055/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000055 1 6 standards/NADPH/nmr/bmse000055/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000055 1 7 standards/NADPH/nmr/bmse000055/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000055 1 7 standards/NADPH/nmr/bmse000055/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000055 1 7 standards/NADPH/nmr/bmse000055/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000055 1 7 standards/NADPH/nmr/bmse000055/spectra_png/DEPT_135/02.png "Spectral image" ? bmse000055 1 8 standards/NADPH/nmr/bmse000055/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000055 1 8 standards/NADPH/nmr/bmse000055/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000055 1 8 standards/NADPH/nmr/bmse000055/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000055 1 9 standards/NADPH/nmr/bmse000055/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000055 1 9 standards/NADPH/nmr/bmse000055/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000055 1 9 standards/NADPH/nmr/bmse000055/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000055 1 10 standards/NADPH/nmr/bmse000055/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000055 1 10 standards/NADPH/nmr/bmse000055/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000055 1 10 standards/NADPH/nmr/bmse000055/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000055 1 11 standards/NADPH/nmr/bmse000055/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000055 1 12 standards/NADPH/nmr/bmse000055/1H_alt_pH/* "Time-domain (raw spectral data)" ? bmse000055 1 12 standards/NADPH/nmr/bmse000055/spectra_png/1H_alt_pH/00.png "Spectral image" ? bmse000055 1 12 standards/NADPH/nmr/bmse000055/spectra_png/1H_alt_pH/01.png "Spectral image" ? bmse000055 1 12 standards/NADPH/nmr/bmse000055/spectra_png/1H_alt_pH/03.png "Spectral image" ? bmse000055 1 13 standards/NADPH/nmr/bmse000055/HH_TOCSY_alt_pH/* "Time-domain (raw spectral data)" ? bmse000055 1 13 standards/NADPH/nmr/bmse000055/spectra_png/HH_TOCSY_alt_pH/00.png "Spectral image" ? bmse000055 1 13 standards/NADPH/nmr/bmse000055/spectra_png/HH_TOCSY_alt_pH/01.png "Spectral image" ? bmse000055 1 14 standards/NADPH/nmr/bmse000055/13C_alt_pH/* "Time-domain (raw spectral data)" ? bmse000055 1 14 standards/NADPH/nmr/bmse000055/spectra_png/13C_alt_pH/00.png "Spectral image" ? bmse000055 1 14 standards/NADPH/nmr/bmse000055/spectra_png/13C_alt_pH/01.png "Spectral image" ? bmse000055 1 14 standards/NADPH/nmr/bmse000055/spectra_png/13C_alt_pH/02.png "Spectral image" ? bmse000055 1 15 standards/NADPH/nmr/bmse000055/DEPT_90_alt_pH/* "Time-domain (raw spectral data)" ? bmse000055 1 15 standards/NADPH/nmr/bmse000055/spectra_png/DEPT_90_alt_pH/00.png "Spectral image" ? bmse000055 1 15 standards/NADPH/nmr/bmse000055/spectra_png/DEPT_90_alt_pH/01.png "Spectral image" ? bmse000055 1 16 standards/NADPH/nmr/bmse000055/DEPT_135_alt_pH/* "Time-domain (raw spectral data)" ? bmse000055 1 16 standards/NADPH/nmr/bmse000055/spectra_png/DEPT_135_alt_pH/00.png "Spectral image" ? bmse000055 1 16 standards/NADPH/nmr/bmse000055/spectra_png/DEPT_135_alt_pH/01.png "Spectral image" ? bmse000055 1 16 standards/NADPH/nmr/bmse000055/spectra_png/DEPT_135_alt_pH/02.png "Spectral image" ? bmse000055 1 17 standards/NADPH/nmr/bmse000055/1H_13C_HSQC_alt_pH/* "Time-domain (raw spectral data)" ? bmse000055 1 17 standards/NADPH/nmr/bmse000055/spectra_png/1H_13C_HSQC_alt_pH/00.png "Spectral image" ? bmse000055 1 17 standards/NADPH/nmr/bmse000055/spectra_png/1H_13C_HSQC_alt_pH/01.png "Spectral image" ? bmse000055 1 18 standards/NADPH/nmr/bmse000055/1H_13C_HMBC_alt_pH/* "Time-domain (raw spectral data)" ? bmse000055 1 18 standards/NADPH/nmr/bmse000055/spectra_png/1H_13C_HMBC_alt_pH/00.png "Spectral image" ? bmse000055 1 18 standards/NADPH/nmr/bmse000055/spectra_png/1H_13C_HMBC_alt_pH/01.png "Spectral image" ? bmse000055 1 18 standards/NADPH/nmr/bmse000055/spectra_png/1H_13C_HMBC_alt_pH/02.png "Spectral image" ? bmse000055 1 18 standards/NADPH/nmr/bmse000055/spectra_png/1H_13C_HMBC_alt_pH/03.png "Spectral image" ? bmse000055 1 19 standards/NADPH/nmr/bmse000055/HH_COSY_alt_pH/* "Time-domain (raw spectral data)" ? bmse000055 1 19 standards/NADPH/nmr/bmse000055/spectra_png/HH_COSY_alt_pH/00.png "Spectral image" ? bmse000055 1 19 standards/NADPH/nmr/bmse000055/spectra_png/HH_COSY_alt_pH/01.png "Spectral image" ? bmse000055 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 bmse000055 _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 ? ? ? bmse000055 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000055 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 bmse000055 _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 bmse000055 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000055 1 3 "1D 1H" 1 $sample_1 bmse000055 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000055 1 5 "1D 13C" 1 $sample_1 bmse000055 1 6 "1D DEPT90" 1 $sample_1 bmse000055 1 7 "1D DEPT135" 1 $sample_1 bmse000055 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000055 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000055 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000055 1 11 "2D [1H,13C]-HSQC SW small" 1 $sample_1 bmse000055 1 12 "1D 1H" 1 $sample_1 bmse000055 1 13 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000055 1 14 "1D 13C" 1 $sample_1 bmse000055 1 15 "1D DEPT90" 1 $sample_1 bmse000055 1 16 "1D DEPT135" 1 $sample_1 bmse000055 1 17 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000055 1 18 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000055 1 19 "2D [1H,1H]-COSY" 1 $sample_1 bmse000055 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 ? ? bmse000055 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 H1 H 1 8.2 ? ? 1 ? ? ? H1 ? bmse000055 1 2 1 1 1 H2 H 1 8.47 ? ? 1 ? ? ? H2 ? bmse000055 1 3 1 1 1 H3 H 1 4.77 ? ? 4 ? ? ? H3 ? bmse000055 1 4 1 1 1 H4 H 1 5.96 ? ? 1 ? ? ? H4 ? bmse000055 1 5 1 1 1 H5 H 1 6.92 ? ? 1 ? ? ? H5 ? bmse000055 1 6 1 1 1 H6 H 1 2.75 ? ? 1 ? ? ? H6 ? bmse000055 1 7 1 1 1 H7 H 1 2.75 ? ? 1 ? ? ? H7 ? bmse000055 1 8 1 1 1 H8 H 1 4.6 ? ? 1 ? ? ? H8 ? bmse000055 1 9 1 1 1 H9 H 1 4.395 ? ? 4 ? ? ? H9 ? bmse000055 1 10 1 1 1 H9 H 1 4.193 ? ? 4 ? ? ? H9 ? bmse000055 1 11 1 1 1 H9 H 1 4.054 ? ? 4 ? ? ? H9 ? bmse000055 1 12 1 1 1 H10 H 1 4.96 ? ? 1 ? ? ? H10 ? bmse000055 1 13 1 1 1 H11 H 1 4.395 ? ? 4 ? ? ? H11 ? bmse000055 1 14 1 1 1 H11 H 1 4.193 ? ? 4 ? ? ? H11 ? bmse000055 1 15 1 1 1 H11 H 1 4.054 ? ? 4 ? ? ? H11 ? bmse000055 1 16 1 1 1 H12 H 1 4.395 ? ? 4 ? ? ? H12 ? bmse000055 1 17 1 1 1 H12 H 1 4.193 ? ? 4 ? ? ? H12 ? bmse000055 1 18 1 1 1 H12 H 1 4.054 ? ? 4 ? ? ? H12 ? bmse000055 1 19 1 1 1 H13 H 1 4.395 ? ? 4 ? ? ? H13 ? bmse000055 1 20 1 1 1 H13 H 1 4.193 ? ? 4 ? ? ? H13 ? bmse000055 1 21 1 1 1 H13 H 1 4.054 ? ? 4 ? ? ? H13 ? bmse000055 1 22 1 1 1 H14 H 1 6.2 ? ? 1 ? ? ? H14 ? bmse000055 1 23 1 1 1 H15 H 1 4.77 ? ? 4 ? ? ? H15 ? bmse000055 1 24 1 1 1 H16 H 1 4.295 ? ? 4 ? ? ? H16 ? bmse000055 1 25 1 1 1 H16 H 1 4.193 ? ? 4 ? ? ? H16 ? bmse000055 1 26 1 1 1 H16 H 1 4.054 ? ? 4 ? ? ? H16 ? bmse000055 1 27 1 1 1 H17 H 1 4.295 ? ? 4 ? ? ? H17 ? bmse000055 1 28 1 1 1 H17 H 1 4.193 ? ? 4 ? ? ? H17 ? bmse000055 1 29 1 1 1 H17 H 1 4.054 ? ? 4 ? ? ? H17 ? bmse000055 1 30 1 1 1 H18 H 1 4.295 ? ? 4 ? ? ? H18 ? bmse000055 1 31 1 1 1 H18 H 1 4.193 ? ? 4 ? ? ? H18 ? bmse000055 1 32 1 1 1 H18 H 1 4.054 ? ? 4 ? ? ? H18 ? bmse000055 1 33 1 1 1 H19 H 1 4.295 ? ? 4 ? ? ? H19 ? bmse000055 1 34 1 1 1 H19 H 1 4.193 ? ? 4 ? ? ? H19 ? bmse000055 1 35 1 1 1 H19 H 1 4.054 ? ? 4 ? ? ? H19 ? bmse000055 1 36 1 1 1 C27 C 13 155.4 ? ? 1 ? ? ? C27 ? bmse000055 1 37 1 1 1 C28 C 13 142.74 ? ? 1 ? ? ? C28 ? bmse000055 1 38 1 1 1 C29 C 13 121.39 ? ? 1 ? ? ? C29 ? bmse000055 1 39 1 1 1 C30 C 13 151.65 ? ? 1 ? ? ? C30 ? bmse000055 1 40 1 1 1 C31 C 13 158.23 ? ? 1 ? ? ? C31 ? bmse000055 1 41 1 1 1 C32 C 13 108.07 ? ? 1 ? ? ? C32 ? bmse000055 1 42 1 1 1 C33 C 13 126.49 ? ? 1 ? ? ? C33 ? bmse000055 1 43 1 1 1 C34 C 13 141.09 ? ? 1 ? ? ? C34 ? bmse000055 1 44 1 1 1 C35 C 13 102.6 ? ? 1 ? ? ? C35 ? bmse000055 1 45 1 1 1 C36 C 13 175.43 ? ? 1 ? ? ? C36 ? bmse000055 1 46 1 1 1 C37 C 13 24.67 ? ? 1 ? ? ? C37 ? bmse000055 1 47 1 1 1 C38 C 13 72.85 ? ? 1 ? ? ? C38 ? bmse000055 1 48 1 1 1 C39 C 13 85.658 ? ? 4 ? ? ? C39 ? bmse000055 1 49 1 1 1 C39 C 13 85.126 ? ? 4 ? ? ? C39 ? bmse000055 1 50 1 1 1 C39 C 13 73.52 ? ? 4 ? ? ? C39 ? bmse000055 1 51 1 1 1 C39 C 13 73.346 ? ? 4 ? ? ? C39 ? bmse000055 1 52 1 1 1 C40 C 13 79.26 ? ? 1 ? ? ? C40 ? bmse000055 1 53 1 1 1 C41 C 13 85.658 ? ? 4 ? ? ? C41 ? bmse000055 1 54 1 1 1 C41 C 13 85.126 ? ? 4 ? ? ? C41 ? bmse000055 1 55 1 1 1 C41 C 13 73.52 ? ? 4 ? ? ? C41 ? bmse000055 1 56 1 1 1 C41 C 13 73.346 ? ? 4 ? ? ? C41 ? bmse000055 1 57 1 1 1 C42 C 13 85.658 ? ? 4 ? ? ? C42 ? bmse000055 1 58 1 1 1 C42 C 13 85.126 ? ? 4 ? ? ? C42 ? bmse000055 1 59 1 1 1 C42 C 13 73.52 ? ? 4 ? ? ? C42 ? bmse000055 1 60 1 1 1 C42 C 13 73.346 ? ? 4 ? ? ? C42 ? bmse000055 1 61 1 1 1 C43 C 13 85.658 ? ? 4 ? ? ? C43 ? bmse000055 1 62 1 1 1 C43 C 13 85.126 ? ? 4 ? ? ? C43 ? bmse000055 1 63 1 1 1 C43 C 13 73.52 ? ? 4 ? ? ? C43 ? bmse000055 1 64 1 1 1 C43 C 13 73.346 ? ? 4 ? ? ? C43 ? bmse000055 1 65 1 1 1 C44 C 13 89.53 ? ? 1 ? ? ? C44 ? bmse000055 1 66 1 1 1 C45 C 13 97.74 ? ? 1 ? ? ? C45 ? bmse000055 1 67 1 1 1 C46 C 13 68.596 ? ? 4 ? ? ? C46 ? bmse000055 1 68 1 1 1 C46 C 13 68.05 ? ? 4 ? ? ? C46 ? bmse000055 1 69 1 1 1 C47 C 13 68.596 ? ? 4 ? ? ? C47 ? bmse000055 1 70 1 1 1 C47 C 13 68.05 ? ? 4 ? ? ? C47 ? bmse000055 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse000055 1 1 23 bmse000055 1 2 9 bmse000055 1 2 13 bmse000055 1 2 16 bmse000055 1 2 19 bmse000055 1 3 10 bmse000055 1 3 14 bmse000055 1 3 17 bmse000055 1 3 20 bmse000055 1 3 25 bmse000055 1 3 28 bmse000055 1 3 31 bmse000055 1 3 34 bmse000055 1 4 11 bmse000055 1 4 15 bmse000055 1 4 18 bmse000055 1 4 21 bmse000055 1 4 26 bmse000055 1 4 29 bmse000055 1 4 32 bmse000055 1 4 35 bmse000055 1 5 24 bmse000055 1 5 27 bmse000055 1 5 30 bmse000055 1 5 33 bmse000055 1 6 48 bmse000055 1 6 53 bmse000055 1 6 57 bmse000055 1 6 61 bmse000055 1 7 49 bmse000055 1 7 54 bmse000055 1 7 58 bmse000055 1 7 62 bmse000055 1 8 50 bmse000055 1 8 55 bmse000055 1 8 59 bmse000055 1 8 63 bmse000055 1 9 51 bmse000055 1 9 56 bmse000055 1 9 60 bmse000055 1 9 64 bmse000055 1 10 67 bmse000055 1 10 69 bmse000055 1 11 68 bmse000055 1 11 70 bmse000055 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 bmse000055 _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 ? ? bmse000055 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 ? ? bmse000055 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 ? ? bmse000055 1 2 ? ? bmse000055 1 3 ? ? bmse000055 1 4 ? ? bmse000055 1 5 ? ? bmse000055 1 6 ? ? bmse000055 1 7 ? ? bmse000055 1 8 ? ? bmse000055 1 9 ? ? bmse000055 1 10 ? ? bmse000055 1 11 ? ? bmse000055 1 12 ? ? bmse000055 1 13 ? ? bmse000055 1 14 ? ? bmse000055 1 15 ? ? bmse000055 1 16 ? ? bmse000055 1 17 ? ? bmse000055 1 18 ? ? bmse000055 1 19 ? ? bmse000055 1 20 ? ? bmse000055 1 21 ? ? bmse000055 1 22 ? ? bmse000055 1 23 ? ? bmse000055 1 24 ? ? bmse000055 1 25 ? ? bmse000055 1 26 ? ? bmse000055 1 27 ? ? bmse000055 1 28 ? ? bmse000055 1 29 ? ? bmse000055 1 30 ? ? bmse000055 1 31 ? ? bmse000055 1 32 ? ? bmse000055 1 33 ? ? bmse000055 1 34 ? ? bmse000055 1 35 ? ? bmse000055 1 36 ? ? bmse000055 1 37 ? ? bmse000055 1 38 ? ? bmse000055 1 39 ? ? bmse000055 1 40 ? ? bmse000055 1 41 ? ? bmse000055 1 42 ? ? bmse000055 1 43 ? ? bmse000055 1 44 ? ? bmse000055 1 45 ? ? bmse000055 1 46 ? ? bmse000055 1 47 ? ? bmse000055 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 3.93 ? Height bmse000055 1 2 0.90 ? Height bmse000055 1 3 2.85 ? Height bmse000055 1 4 2.25 ? Height bmse000055 1 5 1.80 ? Height bmse000055 1 6 1.82 ? Height bmse000055 1 7 0.94 ? Height bmse000055 1 8 0.97 ? Height bmse000055 1 9 0.35 ? Height bmse000055 1 10 0.56 ? Height bmse000055 1 11 0.40 ? Height bmse000055 1 12 0.48 ? Height bmse000055 1 13 0.53 ? Height bmse000055 1 14 0.60 ? Height bmse000055 1 15 0.26 ? Height bmse000055 1 16 0.29 ? Height bmse000055 1 17 0.98 ? Height bmse000055 1 18 1.65 ? Height bmse000055 1 19 0.91 ? Height bmse000055 1 20 0.99 ? Height bmse000055 1 21 0.64 ? Height bmse000055 1 22 0.62 ? Height bmse000055 1 23 0.90 ? Height bmse000055 1 24 0.88 ? Height bmse000055 1 25 0.31 ? Height bmse000055 1 26 1.12 ? Height bmse000055 1 27 1.12 ? Height bmse000055 1 28 1.77 ? Height bmse000055 1 29 1.92 ? Height bmse000055 1 30 1.59 ? Height bmse000055 1 31 1.00 ? Height bmse000055 1 32 1.27 ? Height bmse000055 1 33 0.89 ? Height bmse000055 1 34 1.33 ? Height bmse000055 1 35 2.20 ? Height bmse000055 1 36 0.27 ? Height bmse000055 1 37 0.59 ? Height bmse000055 1 38 0.60 ? Height bmse000055 1 39 0.59 ? Height bmse000055 1 40 1.01 ? Height bmse000055 1 41 0.84 ? Height bmse000055 1 42 0.87 ? Height bmse000055 1 43 0.54 ? Height bmse000055 1 44 0.48 ? Height bmse000055 1 45 0.60 ? Height bmse000055 1 46 1.09 ? Height bmse000055 1 47 0.61 ? Height bmse000055 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 8.4687 ? bmse000055 1 2 1 8.4444 ? bmse000055 1 3 1 8.2284 ? bmse000055 1 4 1 6.9176 ? bmse000055 1 5 1 6.2097 ? bmse000055 1 6 1 6.2004 ? bmse000055 1 7 1 5.9556 ? bmse000055 1 8 1 5.9395 ? bmse000055 1 9 1 4.9520 ? bmse000055 1 10 1 4.9424 ? bmse000055 1 11 1 4.9328 ? bmse000055 1 12 1 4.9281 ? bmse000055 1 13 1 4.7591 ? bmse000055 1 14 1 4.7434 ? bmse000055 1 15 1 4.6168 ? bmse000055 1 16 1 4.6043 ? bmse000055 1 17 1 4.5943 ? bmse000055 1 18 1 4.5843 ? bmse000055 1 19 1 4.5742 ? bmse000055 1 20 1 4.3753 ? bmse000055 1 21 1 4.3073 ? bmse000055 1 22 1 4.3037 ? bmse000055 1 23 1 4.2845 ? bmse000055 1 24 1 4.2802 ? bmse000055 1 25 1 4.2427 ? bmse000055 1 26 1 4.2208 ? bmse000055 1 27 1 4.2177 ? bmse000055 1 28 1 4.2099 ? bmse000055 1 29 1 4.2068 ? bmse000055 1 30 1 4.1721 ? bmse000055 1 31 1 4.1610 ? bmse000055 1 32 1 4.1572 ? bmse000055 1 33 1 4.1465 ? bmse000055 1 34 1 4.0540 ? bmse000055 1 35 1 4.0362 ? bmse000055 1 36 1 3.6658 ? bmse000055 1 37 1 3.6521 ? bmse000055 1 38 1 3.6379 ? bmse000055 1 39 1 2.8369 ? bmse000055 1 40 1 2.8005 ? bmse000055 1 41 1 2.7324 ? bmse000055 1 42 1 2.7255 ? bmse000055 1 43 1 2.6961 ? bmse000055 1 44 1 2.6891 ? bmse000055 1 45 1 1.1872 ? bmse000055 1 46 1 1.1732 ? bmse000055 1 47 1 1.1590 ? bmse000055 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 bmse000055 _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 ? ? bmse000055 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 ? ? bmse000055 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 ? ? bmse000055 2 2 ? ? bmse000055 2 3 ? ? bmse000055 2 4 ? ? bmse000055 2 5 ? ? bmse000055 2 6 ? ? bmse000055 2 7 ? ? bmse000055 2 8 ? ? bmse000055 2 9 ? ? bmse000055 2 10 ? ? bmse000055 2 11 ? ? bmse000055 2 12 ? ? bmse000055 2 13 ? ? bmse000055 2 14 ? ? bmse000055 2 15 ? ? bmse000055 2 16 ? ? bmse000055 2 17 ? ? bmse000055 2 18 ? ? bmse000055 2 19 ? ? bmse000055 2 20 ? ? bmse000055 2 21 ? ? bmse000055 2 22 ? ? bmse000055 2 23 ? ? bmse000055 2 24 ? ? bmse000055 2 25 ? ? bmse000055 2 26 ? ? bmse000055 2 27 ? ? bmse000055 2 28 ? ? bmse000055 2 29 ? ? bmse000055 2 30 ? ? bmse000055 2 31 ? ? bmse000055 2 32 ? ? bmse000055 2 33 ? ? bmse000055 2 34 ? ? bmse000055 2 35 ? ? bmse000055 2 36 ? ? bmse000055 2 37 ? ? bmse000055 2 38 ? ? bmse000055 2 39 ? ? bmse000055 2 40 ? ? bmse000055 2 41 ? ? bmse000055 2 42 ? ? bmse000055 2 43 ? ? bmse000055 2 44 ? ? bmse000055 2 45 ? ? bmse000055 2 46 ? ? bmse000055 2 47 ? ? bmse000055 2 48 ? ? bmse000055 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 15.00 ? Height bmse000055 2 2 1.45 ? Height bmse000055 2 3 11.47 ? Height bmse000055 2 4 9.89 ? Height bmse000055 2 5 7.33 ? Height bmse000055 2 6 7.30 ? Height bmse000055 2 7 3.93 ? Height bmse000055 2 8 4.03 ? Height bmse000055 2 9 1.12 ? Height bmse000055 2 10 1.93 ? Height bmse000055 2 11 1.68 ? Height bmse000055 2 12 0.84 ? Height bmse000055 2 13 2.01 ? Height bmse000055 2 14 2.24 ? Height bmse000055 2 15 0.83 ? Height bmse000055 2 16 1.03 ? Height bmse000055 2 17 3.89 ? Height bmse000055 2 18 6.39 ? Height bmse000055 2 19 3.40 ? Height bmse000055 2 20 0.73 ? Height bmse000055 2 21 4.20 ? Height bmse000055 2 22 4.26 ? Height bmse000055 2 23 2.38 ? Height bmse000055 2 24 2.44 ? Height bmse000055 2 25 3.64 ? Height bmse000055 2 26 3.57 ? Height bmse000055 2 27 0.93 ? Height bmse000055 2 28 4.56 ? Height bmse000055 2 29 4.76 ? Height bmse000055 2 30 8.30 ? Height bmse000055 2 31 6.44 ? Height bmse000055 2 32 4.14 ? Height bmse000055 2 33 5.08 ? Height bmse000055 2 34 3.29 ? Height bmse000055 2 35 5.85 ? Height bmse000055 2 36 9.80 ? Height bmse000055 2 37 1.76 ? Height bmse000055 2 38 1.82 ? Height bmse000055 2 39 0.63 ? Height bmse000055 2 40 2.05 ? Height bmse000055 2 41 4.01 ? Height bmse000055 2 42 3.30 ? Height bmse000055 2 43 3.46 ? Height bmse000055 2 44 1.75 ? Height bmse000055 2 45 1.69 ? Height bmse000055 2 46 1.96 ? Height bmse000055 2 47 3.78 ? Height bmse000055 2 48 1.94 ? Height bmse000055 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 8.4689 ? bmse000055 2 2 1 8.4446 ? bmse000055 2 3 1 8.2283 ? bmse000055 2 4 1 6.9175 ? bmse000055 2 5 1 6.2095 ? bmse000055 2 6 1 6.2004 ? bmse000055 2 7 1 5.9556 ? bmse000055 2 8 1 5.9392 ? bmse000055 2 9 1 4.9519 ? bmse000055 2 10 1 4.9425 ? bmse000055 2 11 1 4.9288 ? bmse000055 2 12 1 4.9189 ? bmse000055 2 13 1 4.7590 ? bmse000055 2 14 1 4.7438 ? bmse000055 2 15 1 4.6158 ? bmse000055 2 16 1 4.6046 ? bmse000055 2 17 1 4.5944 ? bmse000055 2 18 1 4.5844 ? bmse000055 2 19 1 4.5743 ? bmse000055 2 20 1 4.3999 ? bmse000055 2 21 1 4.3807 ? bmse000055 2 22 1 4.3755 ? bmse000055 2 23 1 4.3075 ? bmse000055 2 24 1 4.3036 ? bmse000055 2 25 1 4.2842 ? bmse000055 2 26 1 4.2801 ? bmse000055 2 27 1 4.2432 ? bmse000055 2 28 1 4.2206 ? bmse000055 2 29 1 4.2178 ? bmse000055 2 30 1 4.2070 ? bmse000055 2 31 1 4.1722 ? bmse000055 2 32 1 4.1608 ? bmse000055 2 33 1 4.1573 ? bmse000055 2 34 1 4.1463 ? bmse000055 2 35 1 4.0544 ? bmse000055 2 36 1 4.0362 ? bmse000055 2 37 1 3.6520 ? bmse000055 2 38 1 3.6378 ? bmse000055 2 39 1 3.6237 ? bmse000055 2 40 1 2.8367 ? bmse000055 2 41 1 2.8007 ? bmse000055 2 42 1 2.7321 ? bmse000055 2 43 1 2.7259 ? bmse000055 2 44 1 2.6963 ? bmse000055 2 45 1 2.6890 ? bmse000055 2 46 1 1.1875 ? bmse000055 2 47 1 1.1732 ? bmse000055 2 48 1 1.1590 ? bmse000055 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 bmse000055 _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 ? ? bmse000055 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 ? ? bmse000055 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000055 3 2 ? ? bmse000055 3 3 ? ? bmse000055 3 4 ? ? bmse000055 3 5 ? ? bmse000055 3 6 ? ? bmse000055 3 7 ? ? bmse000055 3 8 ? ? bmse000055 3 9 ? ? bmse000055 3 10 ? ? bmse000055 3 11 ? ? bmse000055 3 12 ? ? bmse000055 3 13 ? ? bmse000055 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 bmse000055 3 2 1 0.5 integration bmse000055 3 3 1 0.5 integration bmse000055 3 4 1 0.5 integration bmse000055 3 5 1 0.5 integration bmse000055 3 6 0.5 ? integration bmse000055 3 7 0.3 ? integration bmse000055 3 8 1 0.5 integration bmse000055 3 9 1 0.5 integration bmse000055 3 10 1 0.5 integration bmse000055 3 11 3.5 ? integration bmse000055 3 12 3 0.5 integration bmse000055 3 13 2 0.5 integration bmse000055 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 8.47 ? ? ? s bmse000055 3 2 1 8.2 ? ? ? s bmse000055 3 3 1 6.92 ? ? ? s bmse000055 3 4 1 6.2 ? ? ? d bmse000055 3 5 1 5.96 ? ? ? d bmse000055 3 6 1 4.96 ? ? ? m bmse000055 3 7 1 4.77 ? ? ? m bmse000055 3 8 1 4.6 ? ? ? m bmse000055 3 9 1 4.4 ? ? ? m bmse000055 3 10 1 4.3 ? ? ? m bmse000055 3 11 1 4.19 ? ? ? m bmse000055 3 12 1 4.05 ? ? ? m bmse000055 3 13 1 2.75 ? ? ? m bmse000055 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 ? ? 8.47 ? ? ? 1 1 1 1 H2 ? bmse000055 3 2 1 ? ? 8.2 ? ? ? 1 1 1 1 H1 ? bmse000055 3 3 1 ? ? 6.92 ? ? ? 1 1 1 1 H5 ? bmse000055 3 4 1 ? ? 6.2 ? ? ? 1 1 1 1 H14 ? bmse000055 3 5 1 ? ? 5.96 ? ? ? 1 1 1 1 H4 ? bmse000055 3 6 1 ? ? 4.96 ? ? ? 1 1 1 1 H10 ? bmse000055 3 7 1 ? ? 4.77 ? ? ? 1 1 1 1 H15 ? bmse000055 3 7 1 ? ? 4.77 ? ? ? 1 1 1 1 H3 ? bmse000055 3 8 1 ? ? 4.6 ? ? ? 1 1 1 1 H8 ? bmse000055 3 9 1 ? ? 4.4 ? ? ? 1 1 1 1 H11 ? bmse000055 3 9 1 ? ? 4.4 ? ? ? 1 1 1 1 H12 ? bmse000055 3 9 1 ? ? 4.4 ? ? ? 1 1 1 1 H13 ? bmse000055 3 9 1 ? ? 4.4 ? ? ? 1 1 1 1 H9 ? bmse000055 3 10 1 ? ? 4.3 ? ? ? 1 1 1 1 H16 ? bmse000055 3 10 1 ? ? 4.3 ? ? ? 1 1 1 1 H17 ? bmse000055 3 10 1 ? ? 4.3 ? ? ? 1 1 1 1 H18 ? bmse000055 3 10 1 ? ? 4.3 ? ? ? 1 1 1 1 H19 ? bmse000055 3 11 1 ? ? 4.19 ? ? ? 1 1 1 1 H11 ? bmse000055 3 11 1 ? ? 4.19 ? ? ? 1 1 1 1 H12 ? bmse000055 3 11 1 ? ? 4.19 ? ? ? 1 1 1 1 H13 ? bmse000055 3 11 1 ? ? 4.19 ? ? ? 1 1 1 1 H16 ? bmse000055 3 11 1 ? ? 4.19 ? ? ? 1 1 1 1 H17 ? bmse000055 3 11 1 ? ? 4.19 ? ? ? 1 1 1 1 H18 ? bmse000055 3 11 1 ? ? 4.19 ? ? ? 1 1 1 1 H19 ? bmse000055 3 11 1 ? ? 4.19 ? ? ? 1 1 1 1 H9 ? bmse000055 3 12 1 ? ? 4.05 ? ? ? 1 1 1 1 H11 ? bmse000055 3 12 1 ? ? 4.05 ? ? ? 1 1 1 1 H12 ? bmse000055 3 12 1 ? ? 4.05 ? ? ? 1 1 1 1 H13 ? bmse000055 3 12 1 ? ? 4.05 ? ? ? 1 1 1 1 H16 ? bmse000055 3 12 1 ? ? 4.05 ? ? ? 1 1 1 1 H17 ? bmse000055 3 12 1 ? ? 4.05 ? ? ? 1 1 1 1 H18 ? bmse000055 3 12 1 ? ? 4.05 ? ? ? 1 1 1 1 H19 ? bmse000055 3 12 1 ? ? 4.05 ? ? ? 1 1 1 1 H9 ? bmse000055 3 13 1 ? ? 2.75 ? ? ? 1 1 1 1 H6 ? bmse000055 3 13 1 ? ? 2.75 ? ? ? 1 1 1 1 H7 ? bmse000055 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 ? ? bmse000055 3 2 ? ? bmse000055 3 3 ? ? bmse000055 3 4 ? ? bmse000055 3 5 ? ? bmse000055 3 6 ? ? bmse000055 3 7 ? ? bmse000055 3 8 ? ? bmse000055 3 9 ? ? bmse000055 3 10 ? ? bmse000055 3 11 ? ? bmse000055 3 12 ? ? bmse000055 3 13 ? ? bmse000055 3 14 ? ? bmse000055 3 15 ? ? bmse000055 3 16 ? ? bmse000055 3 17 ? ? bmse000055 3 18 ? ? bmse000055 3 19 ? ? bmse000055 3 20 ? ? bmse000055 3 21 ? ? bmse000055 3 22 ? ? bmse000055 3 23 ? ? bmse000055 3 24 ? ? bmse000055 3 25 ? ? bmse000055 3 26 ? ? bmse000055 3 27 ? ? bmse000055 3 28 ? ? bmse000055 3 29 ? ? bmse000055 3 30 ? ? bmse000055 3 31 ? ? bmse000055 3 32 ? ? bmse000055 3 33 ? ? bmse000055 3 34 ? ? bmse000055 3 35 ? ? bmse000055 3 36 ? ? bmse000055 3 37 ? ? bmse000055 3 38 ? ? bmse000055 3 39 ? ? bmse000055 3 40 ? ? bmse000055 3 41 ? ? bmse000055 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 66580284 ? Height bmse000055 3 2 56239868 ? Height bmse000055 3 3 53572592 ? Height bmse000055 3 4 38124436 ? Height bmse000055 3 5 36999732 ? Height bmse000055 3 6 21999436 ? Height bmse000055 3 7 23220888 ? Height bmse000055 3 8 5352126 ? Height bmse000055 3 9 9289655 ? Height bmse000055 3 10 8381622 ? Height bmse000055 3 11 3506570 ? Height bmse000055 3 12 10078691 ? Height bmse000055 3 13 9987116 ? Height bmse000055 3 14 18864430 ? Height bmse000055 3 15 31432298 ? Height bmse000055 3 16 16522323 ? Height bmse000055 3 17 27679880 ? Height bmse000055 3 18 27613014 ? Height bmse000055 3 19 14398716 ? Height bmse000055 3 20 22316590 ? Height bmse000055 3 21 36707324 ? Height bmse000055 3 22 54781856 ? Height bmse000055 3 23 17768706 ? Height bmse000055 3 24 31500156 ? Height bmse000055 3 25 28243770 ? Height bmse000055 3 26 17240482 ? Height bmse000055 3 27 35391284 ? Height bmse000055 3 28 58878708 ? Height bmse000055 3 29 1788550 ? Height bmse000055 3 30 6721452 ? Height bmse000055 3 31 6990754 ? Height bmse000055 3 32 1884180 ? Height bmse000055 3 33 10671858 ? Height bmse000055 3 34 23628626 ? Height bmse000055 3 35 19544898 ? Height bmse000055 3 36 20903614 ? Height bmse000055 3 37 9394493 ? Height bmse000055 3 38 8971507 ? Height bmse000055 3 39 7429835 ? Height bmse000055 3 40 15349043 ? Height bmse000055 3 41 7604031 ? Height bmse000055 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 8.472 ? bmse000055 3 2 1 8.202 ? bmse000055 3 3 1 6.921 ? bmse000055 3 4 1 6.208 ? bmse000055 3 5 1 6.198 ? bmse000055 3 6 1 5.966 ? bmse000055 3 7 1 5.949 ? bmse000055 3 8 1 4.967 ? bmse000055 3 9 1 4.957 ? bmse000055 3 10 1 4.945 ? bmse000055 3 11 1 4.935 ? bmse000055 3 12 1 4.774 ? bmse000055 3 13 1 4.760 ? bmse000055 3 14 1 4.609 ? bmse000055 3 15 1 4.600 ? bmse000055 3 16 1 4.590 ? bmse000055 3 17 1 4.396 ? bmse000055 3 18 1 4.393 ? bmse000055 3 19 1 4.311 ? bmse000055 3 20 1 4.288 ? bmse000055 3 21 1 4.223 ? bmse000055 3 22 1 4.214 ? bmse000055 3 23 1 4.191 ? bmse000055 3 24 1 4.180 ? bmse000055 3 25 1 4.166 ? bmse000055 3 26 1 4.155 ? bmse000055 3 27 1 4.062 ? bmse000055 3 28 1 4.043 ? bmse000055 3 29 1 3.669 ? bmse000055 3 30 1 3.655 ? bmse000055 3 31 1 3.640 ? bmse000055 3 32 1 3.626 ? bmse000055 3 33 1 2.828 ? bmse000055 3 34 1 2.792 ? bmse000055 3 35 1 2.736 ? bmse000055 3 36 1 2.730 ? bmse000055 3 37 1 2.699 ? bmse000055 3 38 1 2.693 ? bmse000055 3 39 1 1.190 ? bmse000055 3 40 1 1.176 ? bmse000055 3 41 1 1.162 ? bmse000055 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 bmse000055 _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 ? ? bmse000055 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 ? ? bmse000055 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000055 4 2 ? ? bmse000055 4 3 ? ? bmse000055 4 4 ? ? bmse000055 4 5 ? ? bmse000055 4 6 ? ? bmse000055 4 7 ? ? bmse000055 4 8 ? ? bmse000055 4 9 ? ? bmse000055 4 10 ? ? bmse000055 4 11 ? ? bmse000055 4 12 ? ? bmse000055 4 13 ? ? bmse000055 4 14 ? ? bmse000055 4 15 ? ? bmse000055 4 16 ? ? bmse000055 4 17 ? ? bmse000055 4 18 ? ? bmse000055 4 19 ? ? bmse000055 4 20 ? ? bmse000055 4 21 ? ? bmse000055 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 1 175.43 ? ? ? ? bmse000055 4 2 1 158.23 ? ? ? ? bmse000055 4 3 1 155.4 ? ? ? ? bmse000055 4 4 1 151.65 ? ? ? ? bmse000055 4 5 1 142.74 ? ? ? ? bmse000055 4 6 1 141.09 ? ? ? ? bmse000055 4 7 1 126.49 ? ? ? ? bmse000055 4 8 1 121.39 ? ? ? ? bmse000055 4 9 1 108.07 ? ? ? ? bmse000055 4 10 1 102.6 ? ? ? ? bmse000055 4 11 1 97.74 ? ? ? ? bmse000055 4 12 1 89.53 ? ? ? d bmse000055 4 13 1 85.66 ? ? ? t bmse000055 4 14 1 85.13 ? ? ? t bmse000055 4 15 1 79.26 ? ? ? d bmse000055 4 16 1 73.52 ? ? ? ? bmse000055 4 17 1 73.35 ? ? ? ? bmse000055 4 18 1 72.85 ? ? ? ? bmse000055 4 19 1 68.6 ? ? ? ? bmse000055 4 20 1 68.05 ? ? ? ? bmse000055 4 21 1 24.67 ? ? ? ? bmse000055 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 ? ? 175.43 ? ? ? 1 1 1 1 C36 ? bmse000055 4 2 1 ? ? 158.23 ? ? ? 1 1 1 1 C31 ? bmse000055 4 3 1 ? ? 155.4 ? ? ? 1 1 1 1 C27 ? bmse000055 4 4 1 ? ? 151.65 ? ? ? 1 1 1 1 C30 ? bmse000055 4 5 1 ? ? 142.74 ? ? ? 1 1 1 1 C28 ? bmse000055 4 6 1 ? ? 141.09 ? ? ? 1 1 1 1 C34 ? bmse000055 4 7 1 ? ? 126.49 ? ? ? 1 1 1 1 C33 ? bmse000055 4 8 1 ? ? 121.39 ? ? ? 1 1 1 1 C29 ? bmse000055 4 9 1 ? ? 108.07 ? ? ? 1 1 1 1 C32 ? bmse000055 4 10 1 ? ? 102.6 ? ? ? 1 1 1 1 C35 ? bmse000055 4 11 1 ? ? 97.74 ? ? ? 1 1 1 1 C45 ? bmse000055 4 12 1 ? ? 89.53 ? ? ? 1 1 1 1 C44 ? bmse000055 4 13 1 ? ? 85.66 ? ? ? 1 1 1 1 C39 ? bmse000055 4 13 1 ? ? 85.66 ? ? ? 1 1 1 1 C41 ? bmse000055 4 13 1 ? ? 85.66 ? ? ? 1 1 1 1 C42 ? bmse000055 4 13 1 ? ? 85.66 ? ? ? 1 1 1 1 C43 ? bmse000055 4 14 1 ? ? 85.13 ? ? ? 1 1 1 1 C39 ? bmse000055 4 14 1 ? ? 85.13 ? ? ? 1 1 1 1 C41 ? bmse000055 4 14 1 ? ? 85.13 ? ? ? 1 1 1 1 C42 ? bmse000055 4 14 1 ? ? 85.13 ? ? ? 1 1 1 1 C43 ? bmse000055 4 15 1 ? ? 79.26 ? ? ? 1 1 1 1 C40 ? bmse000055 4 16 1 ? ? 73.52 ? ? ? 1 1 1 1 C39 ? bmse000055 4 16 1 ? ? 73.52 ? ? ? 1 1 1 1 C41 ? bmse000055 4 16 1 ? ? 73.52 ? ? ? 1 1 1 1 C42 ? bmse000055 4 16 1 ? ? 73.52 ? ? ? 1 1 1 1 C43 ? bmse000055 4 17 1 ? ? 73.35 ? ? ? 1 1 1 1 C39 ? bmse000055 4 17 1 ? ? 73.35 ? ? ? 1 1 1 1 C41 ? bmse000055 4 17 1 ? ? 73.35 ? ? ? 1 1 1 1 C42 ? bmse000055 4 17 1 ? ? 73.35 ? ? ? 1 1 1 1 C43 ? bmse000055 4 18 1 ? ? 72.85 ? ? ? 1 1 1 1 C38 ? bmse000055 4 19 1 ? ? 68.6 ? ? ? 1 1 1 1 C46 ? bmse000055 4 19 1 ? ? 68.6 ? ? ? 1 1 1 1 C47 ? bmse000055 4 20 1 ? ? 68.05 ? ? ? 1 1 1 1 C46 ? bmse000055 4 20 1 ? ? 68.05 ? ? ? 1 1 1 1 C47 ? bmse000055 4 21 1 ? ? 24.67 ? ? ? 1 1 1 1 C37 ? bmse000055 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 ? ? bmse000055 4 2 ? ? bmse000055 4 3 ? ? bmse000055 4 4 ? ? bmse000055 4 5 ? ? bmse000055 4 6 ? ? bmse000055 4 7 ? ? bmse000055 4 8 ? ? bmse000055 4 9 ? ? bmse000055 4 10 ? ? bmse000055 4 11 ? ? bmse000055 4 12 ? ? bmse000055 4 13 ? ? bmse000055 4 14 ? ? bmse000055 4 15 ? ? bmse000055 4 16 ? ? bmse000055 4 17 ? ? bmse000055 4 18 ? ? bmse000055 4 19 ? ? bmse000055 4 20 ? ? bmse000055 4 21 ? ? bmse000055 4 22 ? ? bmse000055 4 23 ? ? bmse000055 4 24 ? ? bmse000055 4 25 ? ? bmse000055 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 35971844 ? Height bmse000055 4 2 41347560 ? Height bmse000055 4 3 50484684 ? Height bmse000055 4 4 32854530 ? Height bmse000055 4 5 36648264 ? Height bmse000055 4 6 54825924 ? Height bmse000055 4 7 45936164 ? Height bmse000055 4 8 34742012 ? Height bmse000055 4 9 56335788 ? Height bmse000055 4 10 56841672 ? Height bmse000055 4 11 68384600 ? Height bmse000055 4 12 26027690 ? Height bmse000055 4 13 27264086 ? Height bmse000055 4 14 18807388 ? Height bmse000055 4 15 25572886 ? Height bmse000055 4 16 23110776 ? Height bmse000055 4 17 32160370 ? Height bmse000055 4 18 31725704 ? Height bmse000055 4 19 62485464 ? Height bmse000055 4 20 56910480 ? Height bmse000055 4 21 46162384 ? Height bmse000055 4 22 26208480 ? Height bmse000055 4 23 26106950 ? Height bmse000055 4 24 43186928 ? Height bmse000055 4 25 30309900 ? Height bmse000055 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 1 175.446 ? bmse000055 4 2 1 158.245 ? bmse000055 4 3 1 155.424 ? bmse000055 4 4 1 151.666 ? bmse000055 4 5 1 142.765 ? bmse000055 4 6 1 141.113 ? bmse000055 4 7 1 126.508 ? bmse000055 4 8 1 121.411 ? bmse000055 4 9 1 108.086 ? bmse000055 4 10 1 102.615 ? bmse000055 4 11 1 97.758 ? bmse000055 4 12 1 89.574 ? bmse000055 4 13 1 89.509 ? bmse000055 4 14 1 85.710 ? bmse000055 4 15 1 85.674 ? bmse000055 4 16 1 85.145 ? bmse000055 4 17 1 79.294 ? bmse000055 4 18 1 79.256 ? bmse000055 4 19 1 73.538 ? bmse000055 4 20 1 73.364 ? bmse000055 4 21 1 72.858 ? bmse000055 4 22 1 68.612 ? bmse000055 4 23 1 68.067 ? bmse000055 4 24 1 24.678 ? bmse000055 4 25 1 19.572 ? bmse000055 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 bmse000055 _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 ? ? bmse000055 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 ? ? bmse000055 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000055 5 2 ? ? bmse000055 5 3 ? ? bmse000055 5 4 ? ? bmse000055 5 5 ? ? bmse000055 5 6 ? ? bmse000055 5 7 ? ? bmse000055 5 8 ? ? bmse000055 5 9 ? ? bmse000055 5 10 ? ? bmse000055 5 11 ? ? bmse000055 5 12 ? ? bmse000055 5 13 ? ? bmse000055 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 1 155.4 ? ? ? ? bmse000055 5 2 1 142.74 ? ? ? ? bmse000055 5 3 1 141.09 ? ? ? ? bmse000055 5 4 1 126.48 ? ? ? ? bmse000055 5 5 1 108.07 ? ? ? ? bmse000055 5 6 1 97.74 ? ? ? ? bmse000055 5 7 1 89.53 ? ? ? d bmse000055 5 8 1 85.66 ? ? ? ? bmse000055 5 9 1 85.13 ? ? ? ? bmse000055 5 10 1 79.26 ? ? ? d bmse000055 5 11 1 73.52 ? ? ? ? bmse000055 5 12 1 73.35 ? ? ? ? bmse000055 5 13 1 72.85 ? ? ? ? bmse000055 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 ? ? 155.4 ? ? ? 1 1 1 1 C27 ? bmse000055 5 2 1 ? ? 142.74 ? ? ? 1 1 1 1 C28 ? bmse000055 5 3 1 ? ? 141.09 ? ? ? 1 1 1 1 C34 ? bmse000055 5 4 1 ? ? 126.48 ? ? ? 1 1 1 1 C33 ? bmse000055 5 5 1 ? ? 108.07 ? ? ? 1 1 1 1 C32 ? bmse000055 5 6 1 ? ? 97.74 ? ? ? 1 1 1 1 C45 ? bmse000055 5 7 1 ? ? 89.53 ? ? ? 1 1 1 1 C44 ? bmse000055 5 8 1 ? ? 85.66 ? ? ? 1 1 1 1 C39 ? bmse000055 5 8 1 ? ? 85.66 ? ? ? 1 1 1 1 C41 ? bmse000055 5 8 1 ? ? 85.66 ? ? ? 1 1 1 1 C42 ? bmse000055 5 8 1 ? ? 85.66 ? ? ? 1 1 1 1 C43 ? bmse000055 5 9 1 ? ? 85.13 ? ? ? 1 1 1 1 C39 ? bmse000055 5 9 1 ? ? 85.13 ? ? ? 1 1 1 1 C41 ? bmse000055 5 9 1 ? ? 85.13 ? ? ? 1 1 1 1 C42 ? bmse000055 5 9 1 ? ? 85.13 ? ? ? 1 1 1 1 C43 ? bmse000055 5 10 1 ? ? 79.26 ? ? ? 1 1 1 1 C40 ? bmse000055 5 11 1 ? ? 73.52 ? ? ? 1 1 1 1 C39 ? bmse000055 5 11 1 ? ? 73.52 ? ? ? 1 1 1 1 C41 ? bmse000055 5 11 1 ? ? 73.52 ? ? ? 1 1 1 1 C42 ? bmse000055 5 11 1 ? ? 73.52 ? ? ? 1 1 1 1 C43 ? bmse000055 5 12 1 ? ? 73.35 ? ? ? 1 1 1 1 C39 ? bmse000055 5 12 1 ? ? 73.35 ? ? ? 1 1 1 1 C41 ? bmse000055 5 12 1 ? ? 73.35 ? ? ? 1 1 1 1 C42 ? bmse000055 5 12 1 ? ? 73.35 ? ? ? 1 1 1 1 C43 ? bmse000055 5 13 1 ? ? 72.85 ? ? ? 1 1 1 1 C38 ? bmse000055 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 bmse000055 _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 ? ? bmse000055 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 ? ? bmse000055 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000055 6 2 ? ? bmse000055 6 3 ? ? bmse000055 6 4 ? ? bmse000055 6 5 ? ? bmse000055 6 6 ? ? bmse000055 6 7 ? ? bmse000055 6 8 ? ? bmse000055 6 9 ? ? bmse000055 6 10 ? ? bmse000055 6 11 ? ? bmse000055 6 12 ? ? bmse000055 6 13 ? ? bmse000055 6 14 ? ? bmse000055 6 15 ? ? bmse000055 6 16 ? ? bmse000055 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 1 155.4 ? positive ? ? bmse000055 6 2 1 142.74 ? positive ? ? bmse000055 6 3 1 141.09 ? positive ? ? bmse000055 6 4 1 126.48 ? positive ? ? bmse000055 6 5 1 108.06 ? positive ? ? bmse000055 6 6 1 97.73 ? positive ? ? bmse000055 6 7 1 89.52 ? positive ? d bmse000055 6 8 1 85.65 ? positive ? t bmse000055 6 9 1 85.12 ? positive ? t bmse000055 6 10 1 79.25 ? positive ? d bmse000055 6 11 1 73.51 ? positive ? ? bmse000055 6 12 1 73.34 ? positive ? ? bmse000055 6 13 1 72.84 ? positive ? ? bmse000055 6 14 1 68.59 ? negative ? ? bmse000055 6 15 1 68.04 ? negative ? ? bmse000055 6 16 1 24.66 ? negative ? ? bmse000055 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 ? ? 155.4 ? ? ? 1 1 1 1 C27 ? bmse000055 6 2 1 ? ? 142.74 ? ? ? 1 1 1 1 C28 ? bmse000055 6 3 1 ? ? 141.09 ? ? ? 1 1 1 1 C34 ? bmse000055 6 4 1 ? ? 126.48 ? ? ? 1 1 1 1 C33 ? bmse000055 6 5 1 ? ? 108.06 ? ? ? 1 1 1 1 C32 ? bmse000055 6 6 1 ? ? 97.73 ? ? ? 1 1 1 1 C45 ? bmse000055 6 7 1 ? ? 89.52 ? ? ? 1 1 1 1 C44 ? bmse000055 6 8 1 ? ? 85.65 ? ? ? 1 1 1 1 C39 ? bmse000055 6 8 1 ? ? 85.65 ? ? ? 1 1 1 1 C41 ? bmse000055 6 8 1 ? ? 85.65 ? ? ? 1 1 1 1 C42 ? bmse000055 6 8 1 ? ? 85.65 ? ? ? 1 1 1 1 C43 ? bmse000055 6 9 1 ? ? 85.12 ? ? ? 1 1 1 1 C39 ? bmse000055 6 9 1 ? ? 85.12 ? ? ? 1 1 1 1 C41 ? bmse000055 6 9 1 ? ? 85.12 ? ? ? 1 1 1 1 C42 ? bmse000055 6 9 1 ? ? 85.12 ? ? ? 1 1 1 1 C43 ? bmse000055 6 10 1 ? ? 79.25 ? ? ? 1 1 1 1 C40 ? bmse000055 6 11 1 ? ? 73.51 ? ? ? 1 1 1 1 C39 ? bmse000055 6 11 1 ? ? 73.51 ? ? ? 1 1 1 1 C41 ? bmse000055 6 11 1 ? ? 73.51 ? ? ? 1 1 1 1 C42 ? bmse000055 6 11 1 ? ? 73.51 ? ? ? 1 1 1 1 C43 ? bmse000055 6 12 1 ? ? 73.34 ? ? ? 1 1 1 1 C39 ? bmse000055 6 12 1 ? ? 73.34 ? ? ? 1 1 1 1 C41 ? bmse000055 6 12 1 ? ? 73.34 ? ? ? 1 1 1 1 C42 ? bmse000055 6 12 1 ? ? 73.34 ? ? ? 1 1 1 1 C43 ? bmse000055 6 13 1 ? ? 72.84 ? ? ? 1 1 1 1 C38 ? bmse000055 6 14 1 ? ? 68.59 ? ? ? 1 1 1 1 C46 ? bmse000055 6 14 1 ? ? 68.59 ? ? ? 1 1 1 1 C47 ? bmse000055 6 15 1 ? ? 68.04 ? ? ? 1 1 1 1 C46 ? bmse000055 6 15 1 ? ? 68.04 ? ? ? 1 1 1 1 C47 ? bmse000055 6 16 1 ? ? 24.66 ? ? ? 1 1 1 1 C37 ? bmse000055 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 bmse000055 _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 ? ? bmse000055 7 2 C 13 "Full C" ? 18854.521209369 ? ? bmse000055 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 ? ? bmse000055 7 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000055 7 2 ? ? bmse000055 7 3 ? ? bmse000055 7 4 ? ? bmse000055 7 5 ? ? bmse000055 7 6 ? ? bmse000055 7 7 ? ? bmse000055 7 8 ? ? bmse000055 7 9 ? ? bmse000055 7 10 ? ? bmse000055 7 11 ? ? bmse000055 7 12 ? ? bmse000055 7 13 ? ? bmse000055 7 14 ? ? bmse000055 7 15 ? ? bmse000055 7 16 ? ? bmse000055 7 17 ? ? bmse000055 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 8.2 ? ? ? 1JCH bmse000055 7 1 2 155.4 ? ? ? 1JCH bmse000055 7 2 1 8.47 ? ? ? 1JCH bmse000055 7 2 2 142.75 ? ? ? 1JCH bmse000055 7 3 1 6.92 ? ? ? 1JCH bmse000055 7 3 2 141.1 ? ? ? 1JCH bmse000055 7 4 1 5.96 ? ? ? 1JCH bmse000055 7 4 2 126.49 ? ? ? 1JCH bmse000055 7 5 1 4.79 ? ? ? 1JCH bmse000055 7 5 2 108.06 ? ? ? 1JCH bmse000055 7 6 1 4.77 ? ? ? 1JCH bmse000055 7 6 2 97.76 ? ? ? 1JCH bmse000055 7 7 1 6.2 ? ? ? 1JCH bmse000055 7 7 2 89.55 ? ? ? 1JCH bmse000055 7 8 1 4.4 ? ? ? 1JCH bmse000055 7 8 2 85.72 ? ? ? 1JCH bmse000055 7 9 1 4.07 ? ? ? 1JCH bmse000055 7 9 2 85.18 ? ? ? 1JCH bmse000055 7 10 1 4.96 ? ? ? 1JCH bmse000055 7 10 2 79.27 ? ? ? 1JCH bmse000055 7 11 1 4.17 ? ? ? 1JCH bmse000055 7 11 2 73.54 ? ? ? 1JCH bmse000055 7 12 1 4.22 ? ? ? 1JCH bmse000055 7 12 2 73.37 ? ? ? 1JCH bmse000055 7 13 1 4.61 ? ? ? 1JCH bmse000055 7 13 2 72.89 ? ? ? 1JCH bmse000055 7 14 1 4.04 ? ? ? 1JCH bmse000055 7 14 2 68.62 ? ? ? 1JCH bmse000055 7 15 1 4.21 ? ? ? 1JCH bmse000055 7 15 2 68.07 ? ? ? 1JCH bmse000055 7 16 1 4.29 ? ? ? 1JCH bmse000055 7 16 2 68.04 ? ? ? 1JCH bmse000055 7 17 1 2.76 ? ? ? 1JCH bmse000055 7 17 2 24.7 ? ? ? 1JCH bmse000055 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 ? ? 8.2 ? ? ? 1 1 1 1 H1 ? bmse000055 7 1 2 ? ? 155.4 ? ? ? 1 1 1 1 C27 ? bmse000055 7 2 1 ? ? 8.47 ? ? ? 1 1 1 1 H2 ? bmse000055 7 2 2 ? ? 142.75 ? ? ? 1 1 1 1 C28 ? bmse000055 7 3 1 ? ? 6.92 ? ? ? 1 1 1 1 H5 ? bmse000055 7 3 2 ? ? 141.1 ? ? ? 1 1 1 1 C34 ? bmse000055 7 4 1 ? ? 5.96 ? ? ? 1 1 1 1 H4 ? bmse000055 7 4 2 ? ? 126.49 ? ? ? 1 1 1 1 C33 ? bmse000055 7 5 1 ? ? 4.79 ? ? ? 1 1 1 1 H3 ? bmse000055 7 5 2 ? ? 108.06 ? ? ? 1 1 1 1 C32 ? bmse000055 7 6 1 ? ? 4.77 ? ? ? 1 1 1 1 H15 ? bmse000055 7 6 2 ? ? 97.76 ? ? ? 1 1 1 1 C45 ? bmse000055 7 7 1 ? ? 6.2 ? ? ? 1 1 1 1 H14 ? bmse000055 7 7 2 ? ? 89.55 ? ? ? 1 1 1 1 C44 ? bmse000055 7 8 1 ? ? 4.4 ? ? ? 1 1 1 1 H11 ? bmse000055 7 8 1 ? ? 4.4 ? ? ? 1 1 1 1 H12 ? bmse000055 7 8 1 ? ? 4.4 ? ? ? 1 1 1 1 H13 ? bmse000055 7 8 1 ? ? 4.4 ? ? ? 1 1 1 1 H9 ? bmse000055 7 8 2 ? ? 85.72 ? ? ? 1 1 1 1 C39 ? bmse000055 7 8 2 ? ? 85.72 ? ? ? 1 1 1 1 C41 ? bmse000055 7 8 2 ? ? 85.72 ? ? ? 1 1 1 1 C42 ? bmse000055 7 8 2 ? ? 85.72 ? ? ? 1 1 1 1 C43 ? bmse000055 7 9 1 ? ? 4.07 ? ? ? 1 1 1 1 H11 ? bmse000055 7 9 1 ? ? 4.07 ? ? ? 1 1 1 1 H12 ? bmse000055 7 9 1 ? ? 4.07 ? ? ? 1 1 1 1 H13 ? bmse000055 7 9 1 ? ? 4.07 ? ? ? 1 1 1 1 H9 ? bmse000055 7 9 2 ? ? 85.18 ? ? ? 1 1 1 1 C39 ? bmse000055 7 9 2 ? ? 85.18 ? ? ? 1 1 1 1 C41 ? bmse000055 7 9 2 ? ? 85.18 ? ? ? 1 1 1 1 C42 ? bmse000055 7 9 2 ? ? 85.18 ? ? ? 1 1 1 1 C43 ? bmse000055 7 10 1 ? ? 4.96 ? ? ? 1 1 1 1 H10 ? bmse000055 7 10 2 ? ? 79.27 ? ? ? 1 1 1 1 C40 ? bmse000055 7 11 1 ? ? 4.17 ? ? ? 1 1 1 1 H11 ? bmse000055 7 11 1 ? ? 4.17 ? ? ? 1 1 1 1 H12 ? bmse000055 7 11 1 ? ? 4.17 ? ? ? 1 1 1 1 H13 ? bmse000055 7 11 1 ? ? 4.17 ? ? ? 1 1 1 1 H9 ? bmse000055 7 11 2 ? ? 73.54 ? ? ? 1 1 1 1 C39 ? bmse000055 7 11 2 ? ? 73.54 ? ? ? 1 1 1 1 C41 ? bmse000055 7 11 2 ? ? 73.54 ? ? ? 1 1 1 1 C42 ? bmse000055 7 11 2 ? ? 73.54 ? ? ? 1 1 1 1 C43 ? bmse000055 7 12 1 ? ? 4.22 ? ? ? 1 1 1 1 H11 ? bmse000055 7 12 1 ? ? 4.22 ? ? ? 1 1 1 1 H12 ? bmse000055 7 12 1 ? ? 4.22 ? ? ? 1 1 1 1 H13 ? bmse000055 7 12 1 ? ? 4.22 ? ? ? 1 1 1 1 H9 ? bmse000055 7 12 2 ? ? 73.37 ? ? ? 1 1 1 1 C39 ? bmse000055 7 12 2 ? ? 73.37 ? ? ? 1 1 1 1 C41 ? bmse000055 7 12 2 ? ? 73.37 ? ? ? 1 1 1 1 C42 ? bmse000055 7 12 2 ? ? 73.37 ? ? ? 1 1 1 1 C43 ? bmse000055 7 13 1 ? ? 4.61 ? ? ? 1 1 1 1 H8 ? bmse000055 7 13 2 ? ? 72.89 ? ? ? 1 1 1 1 C38 ? bmse000055 7 14 1 ? ? 4.04 ? ? ? 1 1 1 1 H16 ? bmse000055 7 14 1 ? ? 4.04 ? ? ? 1 1 1 1 H17 ? bmse000055 7 14 1 ? ? 4.04 ? ? ? 1 1 1 1 H18 ? bmse000055 7 14 1 ? ? 4.04 ? ? ? 1 1 1 1 H19 ? bmse000055 7 14 2 ? ? 68.62 ? ? ? 1 1 1 1 C46 ? bmse000055 7 14 2 ? ? 68.62 ? ? ? 1 1 1 1 C47 ? bmse000055 7 15 1 ? ? 4.21 ? ? ? 1 1 1 1 H16 ? bmse000055 7 15 1 ? ? 4.21 ? ? ? 1 1 1 1 H17 ? bmse000055 7 15 1 ? ? 4.21 ? ? ? 1 1 1 1 H18 ? bmse000055 7 15 1 ? ? 4.21 ? ? ? 1 1 1 1 H19 ? bmse000055 7 15 2 ? ? 68.07 ? ? ? 1 1 1 1 C46 ? bmse000055 7 15 2 ? ? 68.07 ? ? ? 1 1 1 1 C47 ? bmse000055 7 16 1 ? ? 4.29 ? ? ? 1 1 1 1 H16 ? bmse000055 7 16 1 ? ? 4.29 ? ? ? 1 1 1 1 H17 ? bmse000055 7 16 1 ? ? 4.29 ? ? ? 1 1 1 1 H18 ? bmse000055 7 16 1 ? ? 4.29 ? ? ? 1 1 1 1 H19 ? bmse000055 7 16 2 ? ? 68.04 ? ? ? 1 1 1 1 C46 ? bmse000055 7 16 2 ? ? 68.04 ? ? ? 1 1 1 1 C47 ? bmse000055 7 17 1 ? ? 2.76 ? ? ? 1 1 1 1 H6 ? bmse000055 7 17 1 ? ? 2.76 ? ? ? 1 1 1 1 H7 ? bmse000055 7 17 2 ? ? 24.7 ? ? ? 1 1 1 1 C37 ? bmse000055 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 bmse000055 _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 ? ? bmse000055 8 2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000055 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 ? ? bmse000055 8 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000055 8 2 ? ? bmse000055 8 3 ? ? bmse000055 8 4 ? ? bmse000055 8 5 ? ? bmse000055 8 6 ? ? bmse000055 8 7 ? ? bmse000055 8 8 ? ? bmse000055 8 9 ? ? bmse000055 8 10 ? ? bmse000055 8 11 ? ? bmse000055 8 12 ? ? bmse000055 8 13 ? ? bmse000055 8 14 ? ? bmse000055 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 8.47 ? ? ? LR bmse000055 8 1 2 151.72 ? ? ? LR bmse000055 8 2 1 8.2 ? ? ? LR bmse000055 8 2 2 158.28 ? ? ? LR bmse000055 8 3 1 8.2 ? ? ? LR bmse000055 8 3 2 151.72 ? ? ? LR bmse000055 8 4 1 8.48 ? ? ? LR bmse000055 8 4 2 121.4 ? ? ? LR bmse000055 8 5 1 8.2 ? ? ? LR bmse000055 8 5 2 121.4 ? ? ? LR bmse000055 8 6 1 6.92 ? ? ? LR bmse000055 8 6 2 175.41 ? ? ? LR bmse000055 8 7 1 6.92 ? ? ? LR bmse000055 8 7 2 102.53 ? ? ? LR bmse000055 8 8 1 6.2 ? ? ? LR bmse000055 8 8 2 151.65 ? ? ? LR bmse000055 8 9 1 6.2 ? ? ? LR bmse000055 8 9 2 142.8 ? ? ? LR bmse000055 8 10 1 5.96 ? ? ? LR bmse000055 8 10 2 141.06 ? ? ? LR bmse000055 8 11 1 4.77 ? ? ? LR bmse000055 8 11 2 141.17 ? ? ? LR bmse000055 8 12 1 4.79 ? ? ? LR bmse000055 8 12 2 102.61 ? ? ? LR bmse000055 8 13 1 2.77 ? ? ? LR bmse000055 8 13 2 141.04 ? ? ? LR bmse000055 8 14 1 2.76 ? ? ? LR bmse000055 8 14 2 102.61 ? ? ? LR bmse000055 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 ? ? 8.47 ? ? ? 1 1 1 1 H2 ? bmse000055 8 1 2 ? ? 151.72 ? ? ? 1 1 1 1 C30 ? bmse000055 8 2 1 ? ? 8.2 ? ? ? 1 1 1 1 H1 ? bmse000055 8 2 2 ? ? 158.28 ? ? ? 1 1 1 1 C31 ? bmse000055 8 3 1 ? ? 8.2 ? ? ? 1 1 1 1 H1 ? bmse000055 8 3 2 ? ? 151.72 ? ? ? 1 1 1 1 C30 ? bmse000055 8 4 1 ? ? 8.48 ? ? ? 1 1 1 1 H2 ? bmse000055 8 4 2 ? ? 121.4 ? ? ? 1 1 1 1 C29 ? bmse000055 8 5 1 ? ? 8.2 ? ? ? 1 1 1 1 H1 ? bmse000055 8 5 2 ? ? 121.4 ? ? ? 1 1 1 1 C29 ? bmse000055 8 6 1 ? ? 6.92 ? ? ? 1 1 1 1 H5 ? bmse000055 8 6 2 ? ? 175.41 ? ? ? 1 1 1 1 C36 ? bmse000055 8 7 1 ? ? 6.92 ? ? ? 1 1 1 1 H5 ? bmse000055 8 7 2 ? ? 102.53 ? ? ? 1 1 1 1 C35 ? bmse000055 8 8 1 ? ? 6.2 ? ? ? 1 1 1 1 H14 ? bmse000055 8 8 2 ? ? 151.65 ? ? ? 1 1 1 1 C30 ? bmse000055 8 9 1 ? ? 6.2 ? ? ? 1 1 1 1 H14 ? bmse000055 8 9 2 ? ? 142.8 ? ? ? 1 1 1 1 C28 ? bmse000055 8 10 1 ? ? 5.96 ? ? ? 1 1 1 1 H4 ? bmse000055 8 10 2 ? ? 141.06 ? ? ? 1 1 1 1 C34 ? bmse000055 8 11 1 ? ? 4.77 ? ? ? 1 1 1 1 H15 ? bmse000055 8 11 2 ? ? 141.17 ? ? ? 1 1 1 1 C34 ? bmse000055 8 12 1 ? ? 4.79 ? ? ? 1 1 1 1 H3 ? bmse000055 8 12 2 ? ? 102.61 ? ? ? 1 1 1 1 C35 ? bmse000055 8 13 1 ? ? 2.77 ? ? ? 1 1 1 1 H6 ? bmse000055 8 13 1 ? ? 2.77 ? ? ? 1 1 1 1 H7 ? bmse000055 8 13 2 ? ? 141.04 ? ? ? 1 1 1 1 C34 ? bmse000055 8 14 1 ? ? 2.76 ? ? ? 1 1 1 1 H6 ? bmse000055 8 14 1 ? ? 2.76 ? ? ? 1 1 1 1 H7 ? bmse000055 8 14 2 ? ? 102.61 ? ? ? 1 1 1 1 C35 ? bmse000055 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 bmse000055 _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 ? ? bmse000055 9 2 H 1 "Full H" ? 6493.50194331569 ? ? bmse000055 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 ? ? bmse000055 9 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000055 9 2 ? ? bmse000055 9 3 ? ? bmse000055 9 4 ? ? bmse000055 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 6.21 ? ? ? ? bmse000055 9 1 2 4.95 ? ? ? ? bmse000055 9 2 1 4.95 ? ? ? ? bmse000055 9 2 2 4.6 ? ? ? ? bmse000055 9 3 1 4.6 ? ? ? ? bmse000055 9 3 2 4.38 ? ? ? ? bmse000055 9 4 1 4.77 ? ? ? ? bmse000055 9 4 2 4.17 ? ? ? ? bmse000055 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 ? ? 6.21 ? ? ? 1 1 1 1 H14 ? bmse000055 9 1 2 ? ? 4.95 ? ? ? 1 1 1 1 H10 ? bmse000055 9 2 1 ? ? 4.95 ? ? ? 1 1 1 1 H10 ? bmse000055 9 2 2 ? ? 4.6 ? ? ? 1 1 1 1 H8 ? bmse000055 9 3 1 ? ? 4.6 ? ? ? 1 1 1 1 H8 ? bmse000055 9 3 2 ? ? 4.38 ? ? ? 1 1 1 1 H11 ? bmse000055 9 3 2 ? ? 4.38 ? ? ? 1 1 1 1 H12 ? bmse000055 9 3 2 ? ? 4.38 ? ? ? 1 1 1 1 H13 ? bmse000055 9 3 2 ? ? 4.38 ? ? ? 1 1 1 1 H9 ? bmse000055 9 4 1 ? ? 4.77 ? ? ? 1 1 1 1 H15 ? bmse000055 9 4 2 ? ? 4.17 ? ? ? 1 1 1 1 H11 ? bmse000055 9 4 2 ? ? 4.17 ? ? ? 1 1 1 1 H12 ? bmse000055 9 4 2 ? ? 4.17 ? ? ? 1 1 1 1 H13 ? bmse000055 9 4 2 ? ? 4.17 ? ? ? 1 1 1 1 H16 ? bmse000055 9 4 2 ? ? 4.17 ? ? ? 1 1 1 1 H17 ? bmse000055 9 4 2 ? ? 4.17 ? ? ? 1 1 1 1 H18 ? bmse000055 9 4 2 ? ? 4.17 ? ? ? 1 1 1 1 H19 ? bmse000055 9 4 2 ? ? 4.17 ? ? ? 1 1 1 1 H9 ? bmse000055 9 stop_ save_