data_bmse000054 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000054 _Entry.Title NADH _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2013-03-26 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000054 _Entry.BMRB_internal_directory_name NADH loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre F. ? bmse000054 2 Mark Anderson M. E. bmse000054 3 John Markley J. L. bmse000054 4 Melanie Ulrich M. E. bmse000054 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000054 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000054 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 29 bmse000054 '1H chemical shifts' 26 bmse000054 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-04-15 2006-02-23 original BMRB 'Original spectra from MMC' bmse000054 2 . . 2007-02-13 2006-02-23 update Author 'Assignments provided by students of Professor Catherine Bougault' bmse000054 3 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000054 4 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000054 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000054 6 . . 2008-03-27 2006-02-23 update BMRB 'Removed bad HH_tocsy data' bmse000054 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000054 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000054 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000054 10 . . 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000054 11 . . 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000054 12 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000054 13 . . 2011-01-28 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000054 14 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000054 15 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000054 16 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000054 17 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000054 18 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000054 19 . . 2011-09-29 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000054 20 . . 2011-09-29 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000054 21 . . 2011-10-11 2006-02-23 update BMRB 'Added supplemental data at pH 7.5' bmse000054 22 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000054 23 . . 2011-12-15 2006-02-23 update BMRB 'removed existing spectral peaks' bmse000054 24 . . 2011-12-15 2006-02-23 update BMRB 'Updating or adding transitions and assignments - again' bmse000054 25 . . 2012-07-19 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000054 26 . . 2012-07-19 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000054 27 . . 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000054 28 . . 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000054 29 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164902 to database loop' bmse000054 30 . . 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000054 31 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000054 32 . . 2013-02-27 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000054 33 . . 2013-02-27 2006-02-23 update BMRB 'Adding transitions for alternative pH' bmse000054 34 . . 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000054 35 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000054 36 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000054 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000054 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000054 1 2 T. Barrett T. ? bmse000054 1 3 D. Benson D. A. bmse000054 1 4 S. Bryant S. H. bmse000054 1 5 K. Canese K. ? bmse000054 1 6 V. Chetvenin V. ? bmse000054 1 7 D. Church D. M. bmse000054 1 8 M. DiCuccio M. ? bmse000054 1 9 R. Edgar R. ? bmse000054 1 10 S. Federhen S. ? bmse000054 1 11 L. Geer L. Y. bmse000054 1 12 W. Helmberg W. ? bmse000054 1 13 Y. Kapustin Y. ? bmse000054 1 14 D. Kenton D. L. bmse000054 1 15 O. Khovayko O. ? bmse000054 1 16 D. Lipman D. J. bmse000054 1 17 T. Madden T. L. bmse000054 1 18 D. Maglott D. R. bmse000054 1 19 J. Ostell J. ? bmse000054 1 20 K. Pruitt K. D. bmse000054 1 21 G. Schuler G. D. bmse000054 1 22 L. Schriml L. M. bmse000054 1 23 E. Sequeira E. ? bmse000054 1 24 S. Sherry S. T. bmse000054 1 25 K. Sirotkin K. ? bmse000054 1 26 A. Souvorov A. ? bmse000054 1 27 G. Starchenko G. ? bmse000054 1 28 T. Suzek T. O. bmse000054 1 29 R. Tatusov R. ? bmse000054 1 30 T. Tatusova T. A. bmse000054 1 31 L. Bagner L. ? bmse000054 1 32 E. Yaschenko E. ? bmse000054 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000054 _Assembly.ID 1 _Assembly.Name NADH _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 NADH 1 $NADH yes native no no bmse000054 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NADH _Entity.Sf_category entity _Entity.Sf_framecode NADH _Entity.Entry_ID bmse000054 _Entity.ID 1 _Entity.Name NADH _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000054 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000054 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $NADH n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000054 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000054 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $NADH 'chemical synthesis' bmse000054 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000054 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name NADH _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H29 N7 O14 P2' _Chem_comp.Formula_weight 665.4409820000 _Chem_comp.Formula_mono_iso_wt_nat 665.124771697 _Chem_comp.Formula_mono_iso_wt_13C 686.19522329 _Chem_comp.Formula_mono_iso_wt_15N 672.104015949 _Chem_comp.Formula_mono_iso_wt_13C_15N 693.1744675429 _Chem_comp.Image_file_name bmse000054.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000054.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID DPNH synonym bmse000054 1 NADH synonym bmse000054 1 'Nicotinamide adenine dinucleotide' synonym bmse000054 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 ; INCHI na na bmse000054 1 InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 INCHI ALATIS 3.003 bmse000054 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-phosphinic acid ; IUPAC bmse000054 1 ; [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-phosphinic acid ; IUPAC_TRADITIONAL bmse000054 1 ; [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-phosphinic acid ; IUPAC_CAS bmse000054 1 ; [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-phosphinic acid ; IUPAC_OPENEYE bmse000054 1 ; [[(2R,3R,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]phosphinic acid ; IUPAC_SYSTEMATIC bmse000054 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric ; C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O ; bmse000054 1 canonical C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O bmse000054 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C7 C 2.0000 -1.0551 1 bmse000054 1 C8 C 5.2619 -1.5551 2 bmse000054 1 C2 C 17.3781 2.6665 3 bmse000054 1 C1 C 16.7103 3.4108 4 bmse000054 1 C3 C 15.7318 3.2046 5 bmse000054 1 C4 C 16.0890 1.5098 6 bmse000054 1 C6 C 6.7523 2.0939 7 bmse000054 1 C5 C 11.9209 2.6281 8 bmse000054 1 C12 C 3.7321 -2.0551 9 bmse000054 1 C17 C 2.8660 -2.5551 10 bmse000054 1 C19 C 3.7321 -1.0551 11 bmse000054 1 C11 C 5.9423 1.5075 12 bmse000054 1 C10 C 12.8337 2.2198 13 bmse000054 1 C14 C 4.9917 1.8182 14 bmse000054 1 C13 C 13.0400 1.2413 15 bmse000054 1 C16 C 4.4025 1.0102 16 bmse000054 1 C15 C 14.0343 1.1350 17 bmse000054 1 C21 C 4.9889 0.2002 18 bmse000054 1 C20 C 14.4426 2.0479 19 bmse000054 1 C9 C 17.0675 1.7160 20 bmse000054 1 C18 C 17.7353 0.9717 21 bmse000054 1 N22 N 2.8660 -3.5551 22 bmse000054 1 N23 N 18.7138 1.1779 23 bmse000054 1 N24 N 2.0000 -2.0551 24 bmse000054 1 N25 N 2.8660 -0.5551 25 bmse000054 1 N26 N 4.6783 -2.3598 26 bmse000054 1 N28 N 4.6783 -0.7504 27 bmse000054 1 N27 N 15.4211 2.2541 28 bmse000054 1 O30 O 4.6844 2.7698 29 bmse000054 1 O29 O 12.3695 0.4993 30 bmse000054 1 O32 O 3.4025 1.0119 31 bmse000054 1 O31 O 14.5328 0.2681 32 bmse000054 1 O36 O 9.0615 1.4619 33 bmse000054 1 O34 O 10.6063 3.3629 34 bmse000054 1 O33 O 17.4247 0.0212 35 bmse000054 1 O37 O 7.8888 3.0820 36 bmse000054 1 O35 O 9.7897 1.5372 37 bmse000054 1 O41 O 5.9405 0.5075 38 bmse000054 1 O40 O 13.7006 2.7183 39 bmse000054 1 O39 O 7.6651 1.6856 40 bmse000054 1 O38 O 11.1109 2.0417 41 bmse000054 1 O42 O 9.2852 2.8584 42 bmse000054 1 P44 P 8.4752 2.2720 43 bmse000054 1 P43 P 10.1980 2.4500 44 bmse000054 1 H54 H 1.4631 -0.7451 45 bmse000054 1 H55 H 5.8819 -1.5551 46 bmse000054 1 H46 H 17.9251 2.3745 47 bmse000054 1 H47 H 17.7607 3.1544 48 bmse000054 1 H45 H 16.9029 4.0002 49 bmse000054 1 H48 H 15.3177 3.6661 50 bmse000054 1 H49 H 15.8964 0.9205 51 bmse000054 1 H52 H 7.0999 2.6073 52 bmse000054 1 H53 H 6.3070 2.5254 53 bmse000054 1 H50 H 12.2685 3.1415 54 bmse000054 1 H51 H 11.4757 3.0596 55 bmse000054 1 H57 H 6.4942 1.2251 56 bmse000054 1 H56 H 12.8024 2.8390 57 bmse000054 1 H59 H 5.4309 2.2558 58 bmse000054 1 H58 H 13.2612 0.6621 59 bmse000054 1 H61 H 4.1220 1.5631 60 bmse000054 1 H60 H 14.6535 1.1664 61 bmse000054 1 H63 H 5.4266 -0.2390 62 bmse000054 1 H62 H 14.6041 2.6465 63 bmse000054 1 H64 H 2.3291 -3.8651 64 bmse000054 1 H65 H 3.4030 -3.8651 65 bmse000054 1 H66 H 19.1279 0.7165 66 bmse000054 1 H67 H 18.9064 1.7673 67 bmse000054 1 H69 H 5.1000 3.2298 68 bmse000054 1 H68 H 12.5601 -0.0907 69 bmse000054 1 H71 H 3.0935 1.5494 70 bmse000054 1 H70 H 14.2219 -0.2683 71 bmse000054 1 H73 H 8.8084 0.8960 72 bmse000054 1 H72 H 10.2428 3.8651 73 bmse000054 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C7 C1 BMRB bmse000054 1 C8 C2 BMRB bmse000054 1 C2 C3 BMRB bmse000054 1 C1 C4 BMRB bmse000054 1 C3 C5 BMRB bmse000054 1 C4 C6 BMRB bmse000054 1 C6 C7 BMRB bmse000054 1 C5 C8 BMRB bmse000054 1 C12 C9 BMRB bmse000054 1 C17 C10 BMRB bmse000054 1 C19 C11 BMRB bmse000054 1 C11 C12 BMRB bmse000054 1 C10 C13 BMRB bmse000054 1 C14 C14 BMRB bmse000054 1 C13 C15 BMRB bmse000054 1 C16 C16 BMRB bmse000054 1 C15 C17 BMRB bmse000054 1 C21 C18 BMRB bmse000054 1 C20 C19 BMRB bmse000054 1 C9 C20 BMRB bmse000054 1 C18 C21 BMRB bmse000054 1 N22 N22 BMRB bmse000054 1 N23 N23 BMRB bmse000054 1 N24 N24 BMRB bmse000054 1 N25 N25 BMRB bmse000054 1 N26 N26 BMRB bmse000054 1 N28 N27 BMRB bmse000054 1 N27 N28 BMRB bmse000054 1 O30 O29 BMRB bmse000054 1 O29 O30 BMRB bmse000054 1 O32 O31 BMRB bmse000054 1 O31 O32 BMRB bmse000054 1 O36 O33 BMRB bmse000054 1 O34 O34 BMRB bmse000054 1 O33 O35 BMRB bmse000054 1 O37 O36 BMRB bmse000054 1 O35 O37 BMRB bmse000054 1 O41 O38 BMRB bmse000054 1 O40 O39 BMRB bmse000054 1 O39 O40 BMRB bmse000054 1 O38 O41 BMRB bmse000054 1 O42 O42 BMRB bmse000054 1 P44 P43 BMRB bmse000054 1 P43 P44 BMRB bmse000054 1 H54 H45 BMRB bmse000054 1 H55 H46 BMRB bmse000054 1 H46 H47 BMRB bmse000054 1 H47 H48 BMRB bmse000054 1 H45 H49 BMRB bmse000054 1 H48 H50 BMRB bmse000054 1 H49 H51 BMRB bmse000054 1 H52 H52 BMRB bmse000054 1 H53 H53 BMRB bmse000054 1 H50 H54 BMRB bmse000054 1 H51 H55 BMRB bmse000054 1 H57 H56 BMRB bmse000054 1 H56 H57 BMRB bmse000054 1 H59 H58 BMRB bmse000054 1 H58 H59 BMRB bmse000054 1 H61 H60 BMRB bmse000054 1 H60 H61 BMRB bmse000054 1 H63 H62 BMRB bmse000054 1 H62 H63 BMRB bmse000054 1 H64 H64 BMRB bmse000054 1 H65 H65 BMRB bmse000054 1 H66 H66 BMRB bmse000054 1 H67 H67 BMRB bmse000054 1 H69 H68 BMRB bmse000054 1 H68 H69 BMRB bmse000054 1 H71 H70 BMRB bmse000054 1 H70 H71 BMRB bmse000054 1 H73 H72 BMRB bmse000054 1 H72 H73 BMRB bmse000054 1 C7 C7 ALATIS bmse000054 1 C8 C8 ALATIS bmse000054 1 C2 C2 ALATIS bmse000054 1 C1 C1 ALATIS bmse000054 1 C3 C3 ALATIS bmse000054 1 C4 C4 ALATIS bmse000054 1 C6 C6 ALATIS bmse000054 1 C5 C5 ALATIS bmse000054 1 C12 C12 ALATIS bmse000054 1 C17 C17 ALATIS bmse000054 1 C19 C19 ALATIS bmse000054 1 C11 C11 ALATIS bmse000054 1 C10 C10 ALATIS bmse000054 1 C14 C14 ALATIS bmse000054 1 C13 C13 ALATIS bmse000054 1 C16 C16 ALATIS bmse000054 1 C15 C15 ALATIS bmse000054 1 C21 C21 ALATIS bmse000054 1 C20 C20 ALATIS bmse000054 1 C9 C9 ALATIS bmse000054 1 C18 C18 ALATIS bmse000054 1 N22 N22 ALATIS bmse000054 1 N23 N23 ALATIS bmse000054 1 N24 N24 ALATIS bmse000054 1 N25 N25 ALATIS bmse000054 1 N26 N26 ALATIS bmse000054 1 N28 N28 ALATIS bmse000054 1 N27 N27 ALATIS bmse000054 1 O30 O30 ALATIS bmse000054 1 O29 O29 ALATIS bmse000054 1 O32 O32 ALATIS bmse000054 1 O31 O31 ALATIS bmse000054 1 O36 O36 ALATIS bmse000054 1 O34 O34 ALATIS bmse000054 1 O33 O33 ALATIS bmse000054 1 O37 O37 ALATIS bmse000054 1 O35 O35 ALATIS bmse000054 1 O41 O41 ALATIS bmse000054 1 O40 O40 ALATIS bmse000054 1 O39 O39 ALATIS bmse000054 1 O38 O38 ALATIS bmse000054 1 O42 O42 ALATIS bmse000054 1 P44 P44 ALATIS bmse000054 1 P43 P43 ALATIS bmse000054 1 H54 H54 ALATIS bmse000054 1 H55 H55 ALATIS bmse000054 1 H46 H46 ALATIS bmse000054 1 H47 H47 ALATIS bmse000054 1 H45 H45 ALATIS bmse000054 1 H48 H48 ALATIS bmse000054 1 H49 H49 ALATIS bmse000054 1 H52 H52 ALATIS bmse000054 1 H53 H53 ALATIS bmse000054 1 H50 H50 ALATIS bmse000054 1 H51 H51 ALATIS bmse000054 1 H57 H57 ALATIS bmse000054 1 H56 H56 ALATIS bmse000054 1 H59 H59 ALATIS bmse000054 1 H58 H58 ALATIS bmse000054 1 H61 H61 ALATIS bmse000054 1 H60 H60 ALATIS bmse000054 1 H63 H63 ALATIS bmse000054 1 H62 H62 ALATIS bmse000054 1 H64 H64 ALATIS bmse000054 1 H65 H65 ALATIS bmse000054 1 H66 H66 ALATIS bmse000054 1 H67 H67 ALATIS bmse000054 1 H69 H69 ALATIS bmse000054 1 H68 H68 ALATIS bmse000054 1 H71 H71 ALATIS bmse000054 1 H70 H70 ALATIS bmse000054 1 H73 H73 ALATIS bmse000054 1 H72 H72 ALATIS bmse000054 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB C7 N24 bmse000054 1 2 covalent SING C7 N25 bmse000054 1 3 covalent SING C7 H54 bmse000054 1 4 covalent DOUB C8 N26 bmse000054 1 5 covalent SING C8 N28 bmse000054 1 6 covalent SING C8 H55 bmse000054 1 7 covalent SING C2 C1 bmse000054 1 8 covalent SING C2 C9 bmse000054 1 9 covalent SING C2 H46 bmse000054 1 10 covalent SING C2 H47 bmse000054 1 11 covalent DOUB C1 C3 bmse000054 1 12 covalent SING C1 H45 bmse000054 1 13 covalent SING C3 N27 bmse000054 1 14 covalent SING C3 H48 bmse000054 1 15 covalent DOUB C4 C9 bmse000054 1 16 covalent SING C4 N27 bmse000054 1 17 covalent SING C4 H49 bmse000054 1 18 covalent SING C11 C6 bmse000054 1 19 covalent SING C6 O39 bmse000054 1 20 covalent SING C6 H52 bmse000054 1 21 covalent SING C6 H53 bmse000054 1 22 covalent SING C10 C5 bmse000054 1 23 covalent SING C5 O38 bmse000054 1 24 covalent SING C5 H50 bmse000054 1 25 covalent SING C5 H51 bmse000054 1 26 covalent DOUB C12 C17 bmse000054 1 27 covalent SING C12 C19 bmse000054 1 28 covalent SING C12 N26 bmse000054 1 29 covalent SING C17 N22 bmse000054 1 30 covalent SING C17 N24 bmse000054 1 31 covalent DOUB C19 N25 bmse000054 1 32 covalent SING C19 N28 bmse000054 1 33 covalent SING C11 C14 bmse000054 1 34 covalent SING C11 O41 bmse000054 1 35 covalent SING C11 H57 bmse000054 1 36 covalent SING C10 C13 bmse000054 1 37 covalent SING C10 O40 bmse000054 1 38 covalent SING C10 H56 bmse000054 1 39 covalent SING C14 C16 bmse000054 1 40 covalent SING C14 O30 bmse000054 1 41 covalent SING C14 H59 bmse000054 1 42 covalent SING C13 C15 bmse000054 1 43 covalent SING C13 O29 bmse000054 1 44 covalent SING C13 H58 bmse000054 1 45 covalent SING C16 C21 bmse000054 1 46 covalent SING C16 O32 bmse000054 1 47 covalent SING C16 H61 bmse000054 1 48 covalent SING C15 C20 bmse000054 1 49 covalent SING C15 O31 bmse000054 1 50 covalent SING C15 H60 bmse000054 1 51 covalent SING C21 N28 bmse000054 1 52 covalent SING C21 O41 bmse000054 1 53 covalent SING C21 H63 bmse000054 1 54 covalent SING C20 N27 bmse000054 1 55 covalent SING C20 O40 bmse000054 1 56 covalent SING C20 H62 bmse000054 1 57 covalent SING C9 C18 bmse000054 1 58 covalent SING C18 N23 bmse000054 1 59 covalent DOUB C18 O33 bmse000054 1 60 covalent SING N22 H64 bmse000054 1 61 covalent SING N22 H65 bmse000054 1 62 covalent SING N23 H66 bmse000054 1 63 covalent SING N23 H67 bmse000054 1 64 covalent SING O30 H69 bmse000054 1 65 covalent SING O29 H68 bmse000054 1 66 covalent SING O32 H71 bmse000054 1 67 covalent SING O31 H70 bmse000054 1 68 covalent SING O36 P44 bmse000054 1 69 covalent SING O36 H73 bmse000054 1 70 covalent SING O34 P43 bmse000054 1 71 covalent SING O34 H72 bmse000054 1 72 covalent DOUB O37 P44 bmse000054 1 73 covalent DOUB O35 P43 bmse000054 1 74 covalent SING O39 P44 bmse000054 1 75 covalent SING O38 P43 bmse000054 1 76 covalent SING O42 P44 bmse000054 1 77 covalent SING O42 P43 bmse000054 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85164902 sid NADH 'matching entry' bmse000054 1 no PubChem 3306 sid NADH 'matching entry' bmse000054 1 no PubChem 439153 cid NADH 'matching entry' bmse000054 1 no KEGG C00004 'compound ID' NADH 'matching entry' bmse000054 1 no CHEBI 16908 ? NADH 'matching entry' bmse000054 1 no PDB NAI 'Chemical Component' NADH 'matching entry' bmse000054 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000054 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000054 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 NADH 'natural abundance' 1 $NADH Solute 100 mM sigma/aldrich 'Nicotinamide adenine dinucleotide, reduced dipotassium salt' bmse000054 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000054 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000054 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000054 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000054 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000054 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 NADH 'natural abundance' 1 $NADH Solute 0.5 mM sigma/aldrich 'Nicotinamide adenine dinucleotide, reduced dipotassium salt' bmse000054 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000054 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000054 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000054 2 5 DSS ? ? ? Reference 0.0005 % ? ? bmse000054 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000054 _Sample.ID 3 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 NADH 'natural abundance' 1 $NADH Solute 2.0 mM sigma/aldrich 'Nicotinamide adenine dinucleotide, reduced dipotassium salt' bmse000054 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000054 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000054 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000054 3 5 DSS ? ? ? Reference 0.002 % ? ? bmse000054 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000054 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000054 1 temperature 298 K bmse000054 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID bmse000054 _Sample_condition_list.ID 2 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.5 pH bmse000054 2 temperature 298 K bmse000054 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000054 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000054 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000054 1 Processing bmse000054 1 'Data analysis' bmse000054 1 'Peak picking' bmse000054 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000054 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000054 _NMR_spectrometer.ID 2 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000054 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H, 0.5 mM' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000054 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000054 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000054 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000054 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000054 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000054 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000054 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000054 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000054 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000054 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000054 1 12 '1D 1H' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000054 1 13 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000054 1 14 '1D 13C' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000054 1 15 '1D DEPT90' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000054 1 16 '1D DEPT135' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000054 1 17 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000054 1 18 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000054 1 19 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000054 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory nmr/set02/ 'NMR experiment directory' bmse000054 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000054 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000054 1 1 02.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000054 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000054 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000054 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000054 1 2 02.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000054 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000054 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000054 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000054 1 3 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000054 1 3 03.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000054 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000054 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000054 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000054 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000054 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000054 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000054 1 5 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000054 1 5 03.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000054 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000054 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000054 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000054 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000054 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000054 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000054 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000054 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000054 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000054 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000054 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000054 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000054 1 9 02.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000054 1 9 03.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000054 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000054 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000054 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000054 1 11 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000054 1 11 00.png image/png nmr/set04/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000054 1 12 1 text/directory nmr/set05/ 'NMR experiment directory' bmse000054 1 12 00.png image/png nmr/set05/spectra/1H 'Spectral image' bmse000054 1 12 01.png image/png nmr/set05/spectra/1H 'Spectral image' bmse000054 1 12 02.png image/png nmr/set05/spectra/1H 'Spectral image' bmse000054 1 12 03.png image/png nmr/set05/spectra/1H 'Spectral image' bmse000054 1 13 2 text/directory nmr/set05/ 'NMR experiment directory' bmse000054 1 13 00.png image/png nmr/set05/spectra/HH_TOCSY 'Spectral image' bmse000054 1 13 01.png image/png nmr/set05/spectra/HH_TOCSY 'Spectral image' bmse000054 1 14 3 text/directory nmr/set05/ 'NMR experiment directory' bmse000054 1 14 00.png image/png nmr/set05/spectra/13C 'Spectral image' bmse000054 1 14 01.png image/png nmr/set05/spectra/13C 'Spectral image' bmse000054 1 14 02.png image/png nmr/set05/spectra/13C 'Spectral image' bmse000054 1 15 4 text/directory nmr/set05/ 'NMR experiment directory' bmse000054 1 15 00.png image/png nmr/set05/spectra/DEPT_90 'Spectral image' bmse000054 1 15 01.png image/png nmr/set05/spectra/DEPT_90 'Spectral image' bmse000054 1 16 5 text/directory nmr/set05/ 'NMR experiment directory' bmse000054 1 16 00.png image/png nmr/set05/spectra/DEPT_135 'Spectral image' bmse000054 1 16 01.png image/png nmr/set05/spectra/DEPT_135 'Spectral image' bmse000054 1 17 6 text/directory nmr/set05/ 'NMR experiment directory' bmse000054 1 17 00.png image/png nmr/set05/spectra/1H_13C_HSQC 'Spectral image' bmse000054 1 17 01.png image/png nmr/set05/spectra/1H_13C_HSQC 'Spectral image' bmse000054 1 17 02.png image/png nmr/set05/spectra/1H_13C_HSQC 'Spectral image' bmse000054 1 17 03.png image/png nmr/set05/spectra/1H_13C_HSQC 'Spectral image' bmse000054 1 18 7 text/directory nmr/set05/ 'NMR experiment directory' bmse000054 1 18 00.png image/png nmr/set05/spectra/1H_13C_HMBC 'Spectral image' bmse000054 1 18 01.png image/png nmr/set05/spectra/1H_13C_HMBC 'Spectral image' bmse000054 1 18 02.png image/png nmr/set05/spectra/1H_13C_HMBC 'Spectral image' bmse000054 1 18 03.png image/png nmr/set05/spectra/1H_13C_HMBC 'Spectral image' bmse000054 1 19 8 text/directory nmr/set05/ 'NMR experiment directory' bmse000054 1 19 00.png image/png nmr/set05/spectra/HH_COSY 'Spectral image' bmse000054 1 19 01.png image/png nmr/set05/spectra/HH_COSY 'Spectral image' bmse000054 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000054 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000054 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000054 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000054 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H, 0.5 mM' 1 $sample_1 bmse000054 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000054 1 3 '1D 1H' 1 $sample_1 bmse000054 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000054 1 5 '1D 13C' 1 $sample_1 bmse000054 1 6 '1D DEPT90' 1 $sample_1 bmse000054 1 7 '1D DEPT135' 1 $sample_1 bmse000054 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000054 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000054 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000054 1 11 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000054 1 12 '1D 1H' 1 $sample_1 bmse000054 1 13 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000054 1 14 '1D 13C' 1 $sample_1 bmse000054 1 15 '1D DEPT90' 1 $sample_1 bmse000054 1 16 '1D DEPT135' 1 $sample_1 bmse000054 1 17 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000054 1 18 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000054 1 19 '2D [1H,1H]-COSY' 1 $sample_1 bmse000054 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000054 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C7 C 13 155.353 1 C1 bmse000054 1 2 1 1 1 C8 C 13 142.292 1 C2 bmse000054 1 3 1 1 1 C2 C 13 24.616 1 C3 bmse000054 1 4 1 1 1 C1 C 13 108.079 1 C4 bmse000054 1 5 1 1 1 C3 C 13 126.436 1 C5 bmse000054 1 6 1 1 1 C4 C 13 141.139 1 C6 bmse000054 1 7 1 1 1 C6 C 13 68.697 4 C7 bmse000054 1 8 1 1 1 C6 C 13 67.926 4 C7 bmse000054 1 9 1 1 1 C5 C 13 68.697 4 C8 bmse000054 1 10 1 1 1 C5 C 13 67.926 4 C8 bmse000054 1 11 1 1 1 C12 C 13 121.194 1 C9 bmse000054 1 12 1 1 1 C17 C 13 158.055 1 C10 bmse000054 1 13 1 1 1 C19 C 13 151.440 1 C11 bmse000054 1 14 1 1 1 C11 C 13 86.352 1 C12 bmse000054 1 15 1 1 1 C11 C 13 86.317 1 C12 bmse000054 1 16 1 1 1 C11 C 13 86.282 1 C12 bmse000054 1 17 1 1 1 C10 C 13 85.125 1 C13 bmse000054 1 18 1 1 1 C10 C 13 85.091 1 C13 bmse000054 1 19 1 1 1 C10 C 13 85.056 1 C13 bmse000054 1 20 1 1 1 C14 C 13 72.953 1 C14 bmse000054 1 21 1 1 1 C13 C 13 7.517 4 C15 bmse000054 1 22 1 1 1 C13 C 13 73.320 4 C15 bmse000054 1 23 1 1 1 C16 C 13 77.294 1 C16 bmse000054 1 24 1 1 1 C15 C 13 7.517 4 C17 bmse000054 1 25 1 1 1 C15 C 13 73.320 4 C17 bmse000054 1 26 1 1 1 C21 C 13 89.883 1 C18 bmse000054 1 27 1 1 1 C20 C 13 97.831 1 C19 bmse000054 1 28 1 1 1 C9 C 13 102.556 1 C20 bmse000054 1 29 1 1 1 C18 C 13 175.294 1 C21 bmse000054 1 30 1 1 1 H54 H 1 8.143 1 H45 bmse000054 1 31 1 1 1 H55 H 1 8.448 1 H46 bmse000054 1 32 1 1 1 H46 H 1 2.702 1 H47 bmse000054 1 33 1 1 1 H47 H 1 2.702 1 H48 bmse000054 1 34 1 1 1 H45 H 1 4.784 4 H49 bmse000054 1 35 1 1 1 H48 H 1 5.978 1 H50 bmse000054 1 36 1 1 1 H49 H 1 6.925 1 H51 bmse000054 1 37 1 1 1 H52 H 1 4.096 4 H52 bmse000054 1 38 1 1 1 H52 H 1 4.241 4 H52 bmse000054 1 39 1 1 1 H53 H 1 4.096 4 H53 bmse000054 1 40 1 1 1 H53 H 1 4.241 4 H53 bmse000054 1 41 1 1 1 H50 H 1 4.096 4 H54 bmse000054 1 42 1 1 1 H50 H 1 4.241 4 H54 bmse000054 1 43 1 1 1 H51 H 1 4.096 4 H55 bmse000054 1 44 1 1 1 H51 H 1 4.241 4 H55 bmse000054 1 45 1 1 1 H57 H 1 4.396 1 H56 bmse000054 1 46 1 1 1 H56 H 1 4.096 4 H57 bmse000054 1 47 1 1 1 H56 H 1 4.241 4 H57 bmse000054 1 48 1 1 1 H59 H 1 4.522 1 H58 bmse000054 1 49 1 1 1 H58 H 1 4.096 4 H59 bmse000054 1 50 1 1 1 H58 H 1 4.241 4 H59 bmse000054 1 51 1 1 1 H61 H 1 4.704 1 H60 bmse000054 1 52 1 1 1 H60 H 1 4.096 4 H61 bmse000054 1 53 1 1 1 H60 H 1 4.241 4 H61 bmse000054 1 54 1 1 1 H63 H 1 6.099 1 H62 bmse000054 1 55 1 1 1 H62 H 1 4.784 4 H63 bmse000054 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 7 bmse000054 1 1 9 bmse000054 1 2 8 bmse000054 1 2 10 bmse000054 1 3 21 bmse000054 1 3 24 bmse000054 1 4 22 bmse000054 1 4 25 bmse000054 1 5 34 bmse000054 1 5 55 bmse000054 1 6 37 bmse000054 1 6 39 bmse000054 1 6 41 bmse000054 1 6 43 bmse000054 1 6 46 bmse000054 1 6 49 bmse000054 1 6 52 bmse000054 1 7 38 bmse000054 1 7 40 bmse000054 1 7 42 bmse000054 1 7 44 bmse000054 1 7 47 bmse000054 1 7 50 bmse000054 1 7 53 bmse000054 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1Hp5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5 _Spectral_peak_list.Entry_ID bmse000054 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H, 0.5 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000054 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000054 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000054 1 2 bmse000054 1 3 bmse000054 1 4 bmse000054 1 5 bmse000054 1 6 bmse000054 1 7 bmse000054 1 8 bmse000054 1 9 bmse000054 1 10 bmse000054 1 11 bmse000054 1 12 bmse000054 1 13 bmse000054 1 14 bmse000054 1 15 bmse000054 1 16 bmse000054 1 17 bmse000054 1 18 bmse000054 1 19 bmse000054 1 20 bmse000054 1 21 bmse000054 1 22 bmse000054 1 23 bmse000054 1 24 bmse000054 1 25 bmse000054 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.07 Height bmse000054 1 2 0.05 Height bmse000054 1 3 0.05 Height bmse000054 1 4 0.05 Height bmse000054 1 5 0.05 Height bmse000054 1 6 0.02 Height bmse000054 1 7 0.02 Height bmse000054 1 8 0.04 Height bmse000054 1 9 0.05 Height bmse000054 1 10 0.03 Height bmse000054 1 11 0.05 Height bmse000054 1 12 0.02 Height bmse000054 1 13 0.05 Height bmse000054 1 14 0.08 Height bmse000054 1 15 0.09 Height bmse000054 1 16 0.04 Height bmse000054 1 17 0.03 Height bmse000054 1 18 0.02 Height bmse000054 1 19 0.06 Height bmse000054 1 20 0.01 Height bmse000054 1 21 0.02 Height bmse000054 1 22 0.02 Height bmse000054 1 23 0.02 Height bmse000054 1 24 0.01 Height bmse000054 1 25 0.01 Height bmse000054 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 8.4761 bmse000054 1 2 1 8.2290 bmse000054 1 3 1 6.9253 bmse000054 1 4 1 6.1286 bmse000054 1 5 1 6.1176 bmse000054 1 6 1 5.9734 bmse000054 1 7 1 5.9573 bmse000054 1 8 1 4.5081 bmse000054 1 9 1 4.5000 bmse000054 1 10 1 4.4909 bmse000054 1 11 1 4.3763 bmse000054 1 12 1 4.2682 bmse000054 1 13 1 4.2437 bmse000054 1 14 1 4.2211 bmse000054 1 15 1 4.2123 bmse000054 1 16 1 4.1837 bmse000054 1 17 1 4.1695 bmse000054 1 18 1 4.1581 bmse000054 1 19 1 4.0725 bmse000054 1 20 1 2.7898 bmse000054 1 21 1 2.7538 bmse000054 1 22 1 2.6623 bmse000054 1 23 1 2.6556 bmse000054 1 24 1 2.6253 bmse000054 1 25 1 2.6190 bmse000054 1 stop_ save_ save_spectral_peak_13C_pH7p5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C_pH7p5 _Spectral_peak_list.Entry_ID bmse000054 _Spectral_peak_list.ID 10 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000054 10 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000054 10 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000054 10 2 bmse000054 10 3 bmse000054 10 4 bmse000054 10 5 bmse000054 10 6 bmse000054 10 7 bmse000054 10 8 bmse000054 10 9 bmse000054 10 10 bmse000054 10 11 bmse000054 10 12 bmse000054 10 13 bmse000054 10 14 bmse000054 10 15 bmse000054 10 16 bmse000054 10 17 bmse000054 10 18 bmse000054 10 19 bmse000054 10 20 bmse000054 10 21 bmse000054 10 22 bmse000054 10 23 bmse000054 10 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 71418032 Height bmse000054 10 2 52894252 Height bmse000054 10 3 70240024 Height bmse000054 10 4 65145312 Height bmse000054 10 5 62656492 Height bmse000054 10 6 75649312 Height bmse000054 10 7 69036768 Height bmse000054 10 8 52935200 Height bmse000054 10 9 75012200 Height bmse000054 10 10 69295328 Height bmse000054 10 11 91454408 Height bmse000054 10 12 82962552 Height bmse000054 10 13 32314210 Height bmse000054 10 14 38200168 Height bmse000054 10 15 104587096 Height bmse000054 10 16 105545640 Height bmse000054 10 17 100250704 Height bmse000054 10 18 98775680 Height bmse000054 10 19 38859812 Height bmse000054 10 20 35328860 Height bmse000054 10 21 81372368 Height bmse000054 10 22 72754928 Height bmse000054 10 23 133993976 Height bmse000054 10 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 175.317 bmse000054 10 2 1 158.079 bmse000054 10 3 1 155.376 bmse000054 10 4 1 151.459 bmse000054 10 5 1 142.308 bmse000054 10 6 1 141.161 bmse000054 10 7 1 126.455 bmse000054 10 8 1 121.215 bmse000054 10 9 1 108.102 bmse000054 10 10 1 102.575 bmse000054 10 11 1 97.851 bmse000054 10 12 1 89.906 bmse000054 10 13 1 86.329 bmse000054 10 14 1 85.110 bmse000054 10 15 1 77.314 bmse000054 10 16 1 73.534 bmse000054 10 17 1 73.341 bmse000054 10 18 1 72.971 bmse000054 10 19 1 68.714 bmse000054 10 20 1 67.937 bmse000054 10 21 1 60.211 bmse000054 10 22 1 24.631 bmse000054 10 23 1 19.587 bmse000054 10 stop_ save_ save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000054 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '1D 1H, 2.0 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000054 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000054 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000054 2 2 bmse000054 2 3 bmse000054 2 4 bmse000054 2 5 bmse000054 2 6 bmse000054 2 7 bmse000054 2 8 bmse000054 2 9 bmse000054 2 10 bmse000054 2 11 bmse000054 2 12 bmse000054 2 13 bmse000054 2 14 bmse000054 2 15 bmse000054 2 16 bmse000054 2 17 bmse000054 2 18 bmse000054 2 19 bmse000054 2 20 bmse000054 2 21 bmse000054 2 22 bmse000054 2 23 bmse000054 2 24 bmse000054 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.56 Height bmse000054 2 2 0.35 Height bmse000054 2 3 0.38 Height bmse000054 2 4 0.31 Height bmse000054 2 5 0.30 Height bmse000054 2 6 0.16 Height bmse000054 2 7 0.16 Height bmse000054 2 8 0.23 Height bmse000054 2 9 0.30 Height bmse000054 2 10 0.20 Height bmse000054 2 11 0.31 Height bmse000054 2 12 0.30 Height bmse000054 2 13 0.47 Height bmse000054 2 14 0.49 Height bmse000054 2 15 0.25 Height bmse000054 2 16 0.22 Height bmse000054 2 17 0.14 Height bmse000054 2 18 0.42 Height bmse000054 2 19 0.09 Height bmse000054 2 20 0.15 Height bmse000054 2 21 0.13 Height bmse000054 2 22 0.13 Height bmse000054 2 23 0.08 Height bmse000054 2 24 0.07 Height bmse000054 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 8.4754 bmse000054 2 2 1 8.2270 bmse000054 2 3 1 6.9252 bmse000054 2 4 1 6.1281 bmse000054 2 5 1 6.1171 bmse000054 2 6 1 5.9738 bmse000054 2 7 1 5.9573 bmse000054 2 8 1 4.5087 bmse000054 2 9 1 4.5003 bmse000054 2 10 1 4.4912 bmse000054 2 11 1 4.3757 bmse000054 2 12 1 4.2446 bmse000054 2 13 1 4.2213 bmse000054 2 14 1 4.2133 bmse000054 2 15 1 4.1841 bmse000054 2 16 1 4.1697 bmse000054 2 17 1 4.1586 bmse000054 2 18 1 4.0732 bmse000054 2 19 1 2.7893 bmse000054 2 20 1 2.7532 bmse000054 2 21 1 2.6620 bmse000054 2 22 1 2.6557 bmse000054 2 23 1 2.6254 bmse000054 2 24 1 2.6196 bmse000054 2 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000054 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000054 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000054 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000054 3 2 bmse000054 3 3 bmse000054 3 4 bmse000054 3 5 bmse000054 3 6 bmse000054 3 7 bmse000054 3 8 bmse000054 3 9 bmse000054 3 10 bmse000054 3 11 bmse000054 3 12 bmse000054 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000054 3 2 0.5 ? integration bmse000054 3 3 1 0.5 integration bmse000054 3 4 1 0.5 integration bmse000054 3 5 1 0.5 integration bmse000054 3 6 0.5 ? integration bmse000054 3 7 0.5 ? integration bmse000054 3 8 1 0.5 integration bmse000054 3 9 1 0.5 integration bmse000054 3 10 4 0.5 integration bmse000054 3 11 3 0.5 integration bmse000054 3 12 2 0.5 integration bmse000054 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.448 s bmse000054 3 2 1 8.143 s bmse000054 3 3 1 6.925 s bmse000054 3 4 1 6.099 d bmse000054 3 5 1 5.978 d bmse000054 3 6 1 4.784 m bmse000054 3 7 1 4.704 t bmse000054 3 8 1 4.522 t bmse000054 3 9 1 4.396 d bmse000054 3 10 1 4.241 m bmse000054 3 11 1 4.096 d bmse000054 3 12 1 2.702 q bmse000054 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.448 1 1 1 1 H55 bmse000054 3 2 1 8.143 1 1 1 1 H54 bmse000054 3 3 1 6.925 1 1 1 1 H49 bmse000054 3 4 1 6.099 1 1 1 1 H63 bmse000054 3 5 1 5.978 1 1 1 1 H48 bmse000054 3 6 1 4.784 1 1 1 1 H45 bmse000054 3 6 1 4.784 1 1 1 1 H62 bmse000054 3 7 1 4.704 1 1 1 1 H61 bmse000054 3 8 1 4.522 1 1 1 1 H59 bmse000054 3 9 1 4.396 1 1 1 1 H57 bmse000054 3 10 1 4.241 1 1 1 1 H52 bmse000054 3 10 1 4.241 1 1 1 1 H53 bmse000054 3 10 1 4.241 1 1 1 1 H50 bmse000054 3 10 1 4.241 1 1 1 1 H51 bmse000054 3 10 1 4.241 1 1 1 1 H58 bmse000054 3 10 1 4.241 1 1 1 1 H60 bmse000054 3 11 1 4.096 1 1 1 1 H52 bmse000054 3 11 1 4.096 1 1 1 1 H53 bmse000054 3 11 1 4.096 1 1 1 1 H50 bmse000054 3 11 1 4.096 1 1 1 1 H51 bmse000054 3 11 1 4.096 1 1 1 1 H56 bmse000054 3 12 1 2.702 1 1 1 1 H46 bmse000054 3 12 1 2.702 1 1 1 1 H47 bmse000054 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000054 3 2 bmse000054 3 3 bmse000054 3 4 bmse000054 3 5 bmse000054 3 6 bmse000054 3 7 bmse000054 3 8 bmse000054 3 9 bmse000054 3 10 bmse000054 3 11 bmse000054 3 12 bmse000054 3 13 bmse000054 3 14 bmse000054 3 15 bmse000054 3 16 bmse000054 3 17 bmse000054 3 18 bmse000054 3 19 bmse000054 3 20 bmse000054 3 21 bmse000054 3 22 bmse000054 3 23 bmse000054 3 24 bmse000054 3 25 bmse000054 3 26 bmse000054 3 27 bmse000054 3 28 bmse000054 3 29 bmse000054 3 30 bmse000054 3 31 bmse000054 3 32 bmse000054 3 33 bmse000054 3 34 bmse000054 3 35 bmse000054 3 36 bmse000054 3 37 bmse000054 3 38 bmse000054 3 39 bmse000054 3 40 bmse000054 3 41 bmse000054 3 42 bmse000054 3 43 bmse000054 3 44 bmse000054 3 45 bmse000054 3 46 bmse000054 3 47 bmse000054 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 128788848 Height bmse000054 3 2 84184056 Height bmse000054 3 3 83674240 Height bmse000054 3 4 56489548 Height bmse000054 3 5 59679316 Height bmse000054 3 6 33635412 Height bmse000054 3 7 35561640 Height bmse000054 3 8 9170968 Height bmse000054 3 9 11978709 Height bmse000054 3 10 5436779 Height bmse000054 3 11 10230984 Height bmse000054 3 12 8124985 Height bmse000054 3 13 10685810 Height bmse000054 3 14 5423629 Height bmse000054 3 15 18005408 Height bmse000054 3 16 36184876 Height bmse000054 3 17 20544640 Height bmse000054 3 18 28879586 Height bmse000054 3 19 47905168 Height bmse000054 3 20 29338228 Height bmse000054 3 21 37398612 Height bmse000054 3 22 37134020 Height bmse000054 3 23 14327413 Height bmse000054 3 24 35221656 Height bmse000054 3 25 34614416 Height bmse000054 3 26 62883036 Height bmse000054 3 27 57950460 Height bmse000054 3 28 60657876 Height bmse000054 3 29 16251842 Height bmse000054 3 30 41647396 Height bmse000054 3 31 44538948 Height bmse000054 3 32 27250498 Height bmse000054 3 33 86215424 Height bmse000054 3 34 91215792 Height bmse000054 3 35 12495711 Height bmse000054 3 36 37127676 Height bmse000054 3 37 39664756 Height bmse000054 3 38 13880154 Height bmse000054 3 39 16606804 Height bmse000054 3 40 37159780 Height bmse000054 3 41 29842282 Height bmse000054 3 42 33096530 Height bmse000054 3 43 14954444 Height bmse000054 3 44 14267468 Height bmse000054 3 45 43305940 Height bmse000054 3 46 80828696 Height bmse000054 3 47 42907244 Height bmse000054 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 8.447 bmse000054 3 2 1 8.141 bmse000054 3 3 1 6.924 bmse000054 3 4 1 6.103 bmse000054 3 5 1 6.092 bmse000054 3 6 1 5.985 bmse000054 3 7 1 5.969 bmse000054 3 8 1 4.803 bmse000054 3 9 1 4.788 bmse000054 3 10 1 4.780 bmse000054 3 11 1 4.772 bmse000054 3 12 1 4.764 bmse000054 3 13 1 4.757 bmse000054 3 14 1 4.749 bmse000054 3 15 1 4.714 bmse000054 3 16 1 4.703 bmse000054 3 17 1 4.693 bmse000054 3 18 1 4.528 bmse000054 3 19 1 4.520 bmse000054 3 20 1 4.510 bmse000054 3 21 1 4.398 bmse000054 3 22 1 4.393 bmse000054 3 23 1 4.300 bmse000054 3 24 1 4.278 bmse000054 3 25 1 4.274 bmse000054 3 26 1 4.247 bmse000054 3 27 1 4.236 bmse000054 3 28 1 4.233 bmse000054 3 29 1 4.223 bmse000054 3 30 1 4.205 bmse000054 3 31 1 4.191 bmse000054 3 32 1 4.180 bmse000054 3 33 1 4.098 bmse000054 3 34 1 4.093 bmse000054 3 35 1 3.686 bmse000054 3 36 1 3.673 bmse000054 3 37 1 3.659 bmse000054 3 38 1 3.645 bmse000054 3 39 1 2.766 bmse000054 3 40 1 2.731 bmse000054 3 41 1 2.675 bmse000054 3 42 1 2.669 bmse000054 3 43 1 2.638 bmse000054 3 44 1 2.633 bmse000054 3 45 1 1.208 bmse000054 3 46 1 1.193 bmse000054 3 47 1 1.180 bmse000054 3 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000054 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000054 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000054 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000054 4 2 bmse000054 4 3 bmse000054 4 4 bmse000054 4 5 bmse000054 4 6 bmse000054 4 7 bmse000054 4 8 bmse000054 4 9 bmse000054 4 10 bmse000054 4 11 bmse000054 4 12 bmse000054 4 13 bmse000054 4 14 bmse000054 4 15 bmse000054 4 16 bmse000054 4 17 bmse000054 4 18 bmse000054 4 19 bmse000054 4 20 bmse000054 4 21 bmse000054 4 22 bmse000054 4 23 bmse000054 4 24 bmse000054 4 25 bmse000054 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 175.294 bmse000054 4 2 1 158.055 bmse000054 4 3 1 155.353 bmse000054 4 4 1 151.440 bmse000054 4 5 1 142.292 bmse000054 4 6 1 141.139 bmse000054 4 7 1 126.436 bmse000054 4 8 1 121.194 bmse000054 4 9 1 108.079 bmse000054 4 10 1 102.556 bmse000054 4 11 1 97.831 bmse000054 4 12 1 89.883 bmse000054 4 13 1 86.352 bmse000054 4 14 1 86.317 bmse000054 4 15 1 86.282 bmse000054 4 16 1 85.125 bmse000054 4 17 1 85.091 bmse000054 4 18 1 85.056 bmse000054 4 19 1 77.294 bmse000054 4 20 1 73.517 bmse000054 4 21 1 73.320 bmse000054 4 22 1 72.953 bmse000054 4 23 1 68.697 bmse000054 4 24 1 67.926 bmse000054 4 25 1 24.616 bmse000054 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 175.294 1 1 1 1 C18 bmse000054 4 2 1 158.055 1 1 1 1 C17 bmse000054 4 3 1 155.353 1 1 1 1 C7 bmse000054 4 4 1 151.440 1 1 1 1 C19 bmse000054 4 5 1 142.292 1 1 1 1 C8 bmse000054 4 6 1 141.139 1 1 1 1 C4 bmse000054 4 7 1 126.436 1 1 1 1 C3 bmse000054 4 8 1 121.194 1 1 1 1 C12 bmse000054 4 9 1 108.079 1 1 1 1 C1 bmse000054 4 10 1 102.556 1 1 1 1 C9 bmse000054 4 11 1 97.831 1 1 1 1 C20 bmse000054 4 12 1 89.883 1 1 1 1 C21 bmse000054 4 13 1 86.352 1 1 1 1 C11 bmse000054 4 14 1 86.317 1 1 1 1 C11 bmse000054 4 15 1 86.282 1 1 1 1 C11 bmse000054 4 16 1 85.125 1 1 1 1 C10 bmse000054 4 17 1 85.091 1 1 1 1 C10 bmse000054 4 18 1 85.056 1 1 1 1 C10 bmse000054 4 19 1 77.294 1 1 1 1 C16 bmse000054 4 20 1 73.517 1 1 1 1 C13 bmse000054 4 20 1 73.517 1 1 1 1 C15 bmse000054 4 21 1 73.320 1 1 1 1 C13 bmse000054 4 21 1 73.320 1 1 1 1 C15 bmse000054 4 22 1 72.953 1 1 1 1 C14 bmse000054 4 23 1 68.697 1 1 1 1 C6 bmse000054 4 23 1 68.697 1 1 1 1 C5 bmse000054 4 24 1 67.926 1 1 1 1 C6 bmse000054 4 24 1 67.926 1 1 1 1 C5 bmse000054 4 25 1 24.616 1 1 1 1 C2 bmse000054 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000054 4 2 bmse000054 4 3 bmse000054 4 4 bmse000054 4 5 bmse000054 4 6 bmse000054 4 7 bmse000054 4 8 bmse000054 4 9 bmse000054 4 10 bmse000054 4 11 bmse000054 4 12 bmse000054 4 13 bmse000054 4 14 bmse000054 4 15 bmse000054 4 16 bmse000054 4 17 bmse000054 4 18 bmse000054 4 19 bmse000054 4 20 bmse000054 4 21 bmse000054 4 22 bmse000054 4 23 bmse000054 4 24 bmse000054 4 25 bmse000054 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 65193816 Height bmse000054 4 2 55554516 Height bmse000054 4 3 73845960 Height bmse000054 4 4 60541068 Height bmse000054 4 5 70700256 Height bmse000054 4 6 73715552 Height bmse000054 4 7 70945976 Height bmse000054 4 8 59499324 Height bmse000054 4 9 69003360 Height bmse000054 4 10 92593232 Height bmse000054 4 11 95341120 Height bmse000054 4 12 91715320 Height bmse000054 4 13 35322604 Height bmse000054 4 14 24758764 Height bmse000054 4 15 38398972 Height bmse000054 4 16 24555400 Height bmse000054 4 17 101207344 Height bmse000054 4 18 107993992 Height bmse000054 4 19 99196632 Height bmse000054 4 20 88566280 Height bmse000054 4 21 38706660 Height bmse000054 4 22 38198024 Height bmse000054 4 23 102497824 Height bmse000054 4 24 74250024 Height bmse000054 4 25 131094304 Height bmse000054 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 175.307 bmse000054 4 2 1 158.072 bmse000054 4 3 1 155.370 bmse000054 4 4 1 151.451 bmse000054 4 5 1 142.311 bmse000054 4 6 1 141.158 bmse000054 4 7 1 126.455 bmse000054 4 8 1 121.212 bmse000054 4 9 1 108.089 bmse000054 4 10 1 102.572 bmse000054 4 11 1 97.844 bmse000054 4 12 1 89.903 bmse000054 4 13 1 86.330 bmse000054 4 14 1 85.139 bmse000054 4 15 1 85.105 bmse000054 4 16 1 85.069 bmse000054 4 17 1 77.305 bmse000054 4 18 1 73.535 bmse000054 4 19 1 73.331 bmse000054 4 20 1 72.968 bmse000054 4 21 1 68.712 bmse000054 4 22 1 67.943 bmse000054 4 23 1 60.216 bmse000054 4 24 1 24.630 bmse000054 4 25 1 19.588 bmse000054 4 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000054 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000054 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000054 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000054 5 2 bmse000054 5 3 bmse000054 5 4 bmse000054 5 5 bmse000054 5 6 bmse000054 5 7 bmse000054 5 8 bmse000054 5 9 bmse000054 5 10 bmse000054 5 11 bmse000054 5 12 bmse000054 5 13 bmse000054 5 14 bmse000054 5 15 bmse000054 5 16 bmse000054 5 17 bmse000054 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 155.349 bmse000054 5 2 1 142.289 bmse000054 5 3 1 141.138 bmse000054 5 4 1 126.430 bmse000054 5 5 1 108.079 bmse000054 5 6 1 97.828 bmse000054 5 7 1 89.882 bmse000054 5 8 1 86.350 bmse000054 5 9 1 86.315 bmse000054 5 10 1 86.280 bmse000054 5 11 1 85.123 bmse000054 5 12 1 85.089 bmse000054 5 13 1 85.054 bmse000054 5 14 1 77.293 bmse000054 5 15 1 73.516 bmse000054 5 16 1 73.320 bmse000054 5 17 1 72.952 bmse000054 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 155.349 1 1 1 1 C7 bmse000054 5 2 1 142.289 1 1 1 1 C8 bmse000054 5 3 1 141.138 1 1 1 1 C4 bmse000054 5 4 1 126.430 1 1 1 1 C3 bmse000054 5 5 1 108.079 1 1 1 1 C1 bmse000054 5 6 1 97.828 1 1 1 1 C20 bmse000054 5 7 1 89.882 1 1 1 1 C21 bmse000054 5 8 1 86.350 1 1 1 1 C11 bmse000054 5 9 1 86.315 1 1 1 1 C11 bmse000054 5 10 1 86.280 1 1 1 1 C11 bmse000054 5 11 1 85.123 1 1 1 1 C10 bmse000054 5 12 1 85.089 1 1 1 1 C10 bmse000054 5 13 1 85.054 1 1 1 1 C10 bmse000054 5 14 1 77.293 1 1 1 1 C16 bmse000054 5 15 1 73.516 1 1 1 1 C13 bmse000054 5 15 1 73.516 1 1 1 1 C15 bmse000054 5 16 1 73.320 1 1 1 1 C13 bmse000054 5 16 1 73.320 1 1 1 1 C15 bmse000054 5 17 1 72.952 1 1 1 1 C14 bmse000054 5 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000054 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000054 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000054 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000054 6 2 bmse000054 6 3 bmse000054 6 4 bmse000054 6 5 bmse000054 6 6 bmse000054 6 7 bmse000054 6 8 bmse000054 6 9 bmse000054 6 10 bmse000054 6 11 bmse000054 6 12 bmse000054 6 13 bmse000054 6 14 bmse000054 6 15 bmse000054 6 16 bmse000054 6 17 bmse000054 6 18 bmse000054 6 19 bmse000054 6 20 bmse000054 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 155.346 positive bmse000054 6 2 1 142.286 positive bmse000054 6 3 1 141.135 positive bmse000054 6 4 1 126.427 positive bmse000054 6 5 1 108.075 positive bmse000054 6 6 1 97.824 positive bmse000054 6 7 1 89.878 positive bmse000054 6 8 1 86.346 positive bmse000054 6 9 1 86.311 positive bmse000054 6 10 1 86.276 positive bmse000054 6 11 1 85.119 positive bmse000054 6 12 1 85.085 positive bmse000054 6 13 1 85.051 positive bmse000054 6 14 1 77.289 positive bmse000054 6 15 1 73.511 positive bmse000054 6 16 1 73.315 positive bmse000054 6 17 1 72.948 positive bmse000054 6 18 1 68.692 negative bmse000054 6 19 1 67.920 negative bmse000054 6 20 1 24.610 negative bmse000054 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 155.346 1 1 1 1 C7 bmse000054 6 2 1 142.286 1 1 1 1 C8 bmse000054 6 3 1 141.135 1 1 1 1 C4 bmse000054 6 4 1 126.427 1 1 1 1 C3 bmse000054 6 5 1 108.075 1 1 1 1 C1 bmse000054 6 6 1 97.824 1 1 1 1 C20 bmse000054 6 7 1 89.878 1 1 1 1 C21 bmse000054 6 8 1 86.346 1 1 1 1 C11 bmse000054 6 9 1 86.311 1 1 1 1 C11 bmse000054 6 10 1 86.276 1 1 1 1 C11 bmse000054 6 11 1 85.119 1 1 1 1 C10 bmse000054 6 12 1 85.085 1 1 1 1 C10 bmse000054 6 13 1 85.051 1 1 1 1 C10 bmse000054 6 14 1 77.289 1 1 1 1 C16 bmse000054 6 15 1 73.511 1 1 1 1 C13 bmse000054 6 15 1 73.511 1 1 1 1 C15 bmse000054 6 16 1 73.315 1 1 1 1 C13 bmse000054 6 16 1 73.315 1 1 1 1 C15 bmse000054 6 17 1 72.948 1 1 1 1 C14 bmse000054 6 18 1 68.692 1 1 1 1 C6 bmse000054 6 18 1 68.692 1 1 1 1 C5 bmse000054 6 19 1 67.920 1 1 1 1 C6 bmse000054 6 19 1 67.920 1 1 1 1 C5 bmse000054 6 20 1 24.610 1 1 1 1 C2 bmse000054 6 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000054 _Spectral_peak_list.ID 7 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 8 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000054 7 2 C 13 'Full C' 18854.049891114 bmse000054 7 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000054 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000054 7 2 bmse000054 7 3 bmse000054 7 4 bmse000054 7 5 bmse000054 7 6 bmse000054 7 7 bmse000054 7 8 bmse000054 7 9 bmse000054 7 10 bmse000054 7 11 bmse000054 7 12 bmse000054 7 13 bmse000054 7 14 bmse000054 7 15 bmse000054 7 16 bmse000054 7 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.455 1JCH bmse000054 7 1 2 142.248 1JCH bmse000054 7 2 1 6.933 1JCH bmse000054 7 2 2 141.107 1JCH bmse000054 7 3 1 5.982 1JCH bmse000054 7 3 2 126.339 1JCH bmse000054 7 4 1 4.770 1JCH bmse000054 7 4 2 108.063 1JCH bmse000054 7 5 1 4.801 1JCH bmse000054 7 5 2 97.777 1JCH bmse000054 7 6 1 6.103 1JCH bmse000054 7 6 2 89.853 1JCH bmse000054 7 7 1 4.401 1JCH bmse000054 7 7 2 86.365 1JCH bmse000054 7 8 1 4.109 1JCH bmse000054 7 8 2 85.066 1JCH bmse000054 7 9 1 4.710 1JCH bmse000054 7 9 2 77.323 1JCH bmse000054 7 10 1 4.200 1JCH bmse000054 7 10 2 73.481 1JCH bmse000054 7 11 1 4.243 1JCH bmse000054 7 11 2 73.311 1JCH bmse000054 7 12 1 4.524 1JCH bmse000054 7 12 2 72.941 1JCH bmse000054 7 13 1 4.094 1JCH bmse000054 7 13 2 68.684 1JCH bmse000054 7 14 1 4.262 1JCH bmse000054 7 14 2 67.921 1JCH bmse000054 7 15 1 2.737 1JCH bmse000054 7 15 2 24.633 1JCH bmse000054 7 16 1 2.676 1JCH bmse000054 7 16 2 24.633 1JCH bmse000054 7 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.455 1 1 1 1 H55 bmse000054 7 1 2 142.248 1 1 1 1 C8 bmse000054 7 2 1 6.933 1 1 1 1 H49 bmse000054 7 2 2 141.107 1 1 1 1 C4 bmse000054 7 3 1 5.982 1 1 1 1 H48 bmse000054 7 3 2 126.339 1 1 1 1 C3 bmse000054 7 4 1 4.770 1 1 1 1 H45 bmse000054 7 4 2 108.063 1 1 1 1 C1 bmse000054 7 5 1 4.801 1 1 1 1 H62 bmse000054 7 5 2 97.777 1 1 1 1 C20 bmse000054 7 6 1 6.103 1 1 1 1 H63 bmse000054 7 6 2 89.853 1 1 1 1 C21 bmse000054 7 7 1 4.401 1 1 1 1 H57 bmse000054 7 7 2 86.365 1 1 1 1 C11 bmse000054 7 8 1 4.109 1 1 1 1 H56 bmse000054 7 8 2 85.066 1 1 1 1 C10 bmse000054 7 9 1 4.710 1 1 1 1 H61 bmse000054 7 9 2 77.323 1 1 1 1 C16 bmse000054 7 10 1 4.200 1 1 1 1 H58 bmse000054 7 10 1 4.200 1 1 1 1 H60 bmse000054 7 10 2 73.481 1 1 1 1 C13 bmse000054 7 10 2 73.481 1 1 1 1 C15 bmse000054 7 11 1 4.243 1 1 1 1 H58 bmse000054 7 11 1 4.243 1 1 1 1 H60 bmse000054 7 11 2 73.311 1 1 1 1 C13 bmse000054 7 11 2 73.311 1 1 1 1 C15 bmse000054 7 12 1 4.524 1 1 1 1 H59 bmse000054 7 12 2 72.941 1 1 1 1 C14 bmse000054 7 13 1 4.094 1 1 1 1 H52 bmse000054 7 13 1 4.094 1 1 1 1 H53 bmse000054 7 13 1 4.094 1 1 1 1 H50 bmse000054 7 13 1 4.094 1 1 1 1 H51 bmse000054 7 13 2 68.684 1 1 1 1 C6 bmse000054 7 13 2 68.684 1 1 1 1 C5 bmse000054 7 14 1 4.262 1 1 1 1 H52 bmse000054 7 14 1 4.262 1 1 1 1 H53 bmse000054 7 14 1 4.262 1 1 1 1 H50 bmse000054 7 14 1 4.262 1 1 1 1 H51 bmse000054 7 14 2 67.921 1 1 1 1 C6 bmse000054 7 14 2 67.921 1 1 1 1 C5 bmse000054 7 15 1 2.737 1 1 1 1 H46 bmse000054 7 15 1 2.737 1 1 1 1 H47 bmse000054 7 15 2 24.633 1 1 1 1 C2 bmse000054 7 16 1 2.676 1 1 1 1 H46 bmse000054 7 16 1 2.676 1 1 1 1 H47 bmse000054 7 16 2 24.633 1 1 1 1 C2 bmse000054 7 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000054 _Spectral_peak_list.ID 8 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 9 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000054 8 2 C 13 'Full C' 29664.5950108848 bmse000054 8 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000054 8 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000054 8 2 bmse000054 8 3 bmse000054 8 4 bmse000054 8 5 bmse000054 8 6 bmse000054 8 7 bmse000054 8 8 bmse000054 8 9 bmse000054 8 10 bmse000054 8 11 bmse000054 8 12 bmse000054 8 13 bmse000054 8 14 bmse000054 8 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 2.658 LR bmse000054 8 1 2 102.569 LR bmse000054 8 2 1 2.658 LR bmse000054 8 2 2 108.115 LR bmse000054 8 3 1 2.658 LR bmse000054 8 3 2 126.465 LR bmse000054 8 4 1 2.658 LR bmse000054 8 4 2 141.065 LR bmse000054 8 5 1 2.658 LR bmse000054 8 5 2 175.156 LR bmse000054 8 6 1 6.924 LR bmse000054 8 6 2 175.188 LR bmse000054 8 7 1 6.923 LR bmse000054 8 7 2 126.463 LR bmse000054 8 8 1 6.922 LR bmse000054 8 8 2 102.391 LR bmse000054 8 9 1 6.922 LR bmse000054 8 9 2 97.829 LR bmse000054 8 10 1 6.097 LR bmse000054 8 10 2 77.302 LR bmse000054 8 11 1 6.099 LR bmse000054 8 11 2 151.450 LR bmse000054 8 12 1 6.099 LR bmse000054 8 12 2 142.215 LR bmse000054 8 13 1 6.101 LR bmse000054 8 13 2 86.220 LR bmse000054 8 14 1 6.100 LR bmse000054 8 14 2 72.951 LR bmse000054 8 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 2.658 1 1 1 1 H46 bmse000054 8 1 1 2.658 1 1 1 1 H47 bmse000054 8 1 2 102.569 1 1 1 1 C9 bmse000054 8 2 1 2.658 1 1 1 1 H46 bmse000054 8 2 1 2.658 1 1 1 1 H47 bmse000054 8 2 2 108.115 1 1 1 1 C1 bmse000054 8 3 1 2.658 1 1 1 1 H46 bmse000054 8 3 1 2.658 1 1 1 1 H47 bmse000054 8 3 2 126.465 1 1 1 1 C3 bmse000054 8 4 1 2.658 1 1 1 1 H46 bmse000054 8 4 1 2.658 1 1 1 1 H47 bmse000054 8 4 2 141.065 1 1 1 1 C4 bmse000054 8 5 1 2.658 1 1 1 1 H46 bmse000054 8 5 1 2.658 1 1 1 1 H47 bmse000054 8 5 2 175.156 1 1 1 1 C18 bmse000054 8 6 1 6.924 1 1 1 1 H49 bmse000054 8 6 2 175.188 1 1 1 1 C18 bmse000054 8 7 1 6.923 1 1 1 1 H49 bmse000054 8 7 2 126.463 1 1 1 1 C3 bmse000054 8 8 1 6.922 1 1 1 1 H49 bmse000054 8 8 2 102.391 1 1 1 1 C9 bmse000054 8 9 1 6.922 1 1 1 1 H49 bmse000054 8 9 2 97.829 1 1 1 1 C20 bmse000054 8 10 1 6.097 1 1 1 1 H63 bmse000054 8 10 2 77.302 1 1 1 1 C16 bmse000054 8 11 1 6.099 1 1 1 1 H63 bmse000054 8 11 2 151.450 1 1 1 1 C19 bmse000054 8 12 1 6.099 1 1 1 1 H63 bmse000054 8 12 2 142.215 1 1 1 1 C8 bmse000054 8 13 1 6.101 1 1 1 1 H63 bmse000054 8 13 2 86.220 1 1 1 1 C11 bmse000054 8 14 1 6.100 1 1 1 1 H63 bmse000054 8 14 2 72.951 1 1 1 1 C14 bmse000054 8 stop_ save_ save_spectral_peak_1H_pH7p5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_pH7p5 _Spectral_peak_list.Entry_ID bmse000054 _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 3 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000054 9 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000054 9 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000054 9 2 bmse000054 9 3 bmse000054 9 4 bmse000054 9 5 bmse000054 9 6 bmse000054 9 7 bmse000054 9 8 bmse000054 9 9 bmse000054 9 10 bmse000054 9 11 bmse000054 9 12 bmse000054 9 13 bmse000054 9 14 bmse000054 9 15 bmse000054 9 16 bmse000054 9 17 bmse000054 9 18 bmse000054 9 19 bmse000054 9 20 bmse000054 9 21 bmse000054 9 22 bmse000054 9 23 bmse000054 9 24 bmse000054 9 25 bmse000054 9 26 bmse000054 9 27 bmse000054 9 28 bmse000054 9 29 bmse000054 9 30 bmse000054 9 31 bmse000054 9 32 bmse000054 9 33 bmse000054 9 34 bmse000054 9 35 bmse000054 9 36 bmse000054 9 37 bmse000054 9 38 bmse000054 9 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 93026592 Height bmse000054 9 2 51568888 Height bmse000054 9 3 74937984 Height bmse000054 9 4 42836900 Height bmse000054 9 5 44967060 Height bmse000054 9 6 31741856 Height bmse000054 9 7 33349708 Height bmse000054 9 8 7981414 Height bmse000054 9 9 10165934 Height bmse000054 9 10 8909644 Height bmse000054 9 11 7614511 Height bmse000054 9 12 8809127 Height bmse000054 9 13 14009829 Height bmse000054 9 14 27889552 Height bmse000054 9 15 15639400 Height bmse000054 9 16 24661912 Height bmse000054 9 17 40983324 Height bmse000054 9 18 23811620 Height bmse000054 9 19 36700620 Height bmse000054 9 20 14316476 Height bmse000054 9 21 34585064 Height bmse000054 9 22 60521700 Height bmse000054 9 23 56193788 Height bmse000054 9 24 34205552 Height bmse000054 9 25 37947708 Height bmse000054 9 26 21863506 Height bmse000054 9 27 87375272 Height bmse000054 9 28 9571932 Height bmse000054 9 29 29169750 Height bmse000054 9 30 28901380 Height bmse000054 9 31 9424705 Height bmse000054 9 32 15218906 Height bmse000054 9 33 34001548 Height bmse000054 9 34 29332632 Height bmse000054 9 35 13458395 Height bmse000054 9 36 33256172 Height bmse000054 9 37 63661548 Height bmse000054 9 38 31317430 Height bmse000054 9 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 8.447 bmse000054 9 2 1 8.142 bmse000054 9 3 1 6.924 bmse000054 9 4 1 6.103 bmse000054 9 5 1 6.092 bmse000054 9 6 1 5.985 bmse000054 9 7 1 5.969 bmse000054 9 8 1 4.802 bmse000054 9 9 1 4.788 bmse000054 9 10 1 4.772 bmse000054 9 11 1 4.764 bmse000054 9 12 1 4.756 bmse000054 9 13 1 4.714 bmse000054 9 14 1 4.703 bmse000054 9 15 1 4.693 bmse000054 9 16 1 4.529 bmse000054 9 17 1 4.520 bmse000054 9 18 1 4.511 bmse000054 9 19 1 4.397 bmse000054 9 20 1 4.299 bmse000054 9 21 1 4.277 bmse000054 9 22 1 4.247 bmse000054 9 23 1 4.235 bmse000054 9 24 1 4.204 bmse000054 9 25 1 4.191 bmse000054 9 26 1 4.180 bmse000054 9 27 1 4.094 bmse000054 9 28 1 3.687 bmse000054 9 29 1 3.672 bmse000054 9 30 1 3.658 bmse000054 9 31 1 3.644 bmse000054 9 32 1 2.767 bmse000054 9 33 1 2.731 bmse000054 9 34 1 2.669 bmse000054 9 35 1 2.638 bmse000054 9 36 1 1.208 bmse000054 9 37 1 1.193 bmse000054 9 38 1 1.179 bmse000054 9 stop_ save_