data_bmse000053 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000053 _Entry.Title NAD _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 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/BMSE000053 _Entry.BMRB_internal_directory_name NAD loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre F. ? bmse000053 2 Mark Anderson M. E. bmse000053 3 John Markley J. L. bmse000053 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000053 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000053 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 25 bmse000053 '1H chemical shifts' 30 bmse000053 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-04-15 2006-02-23 original BMRB 'Original spectra from MMC' bmse000053 2 2007-02-13 2006-02-23 update Author 'Assignments provided by students of Professor Catherine Bougault' bmse000053 3 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000053 4 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000053 5 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000053 6 2008-03-27 2006-02-23 update BMRB 'Removed bad HH_tocsy data' bmse000053 7 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000053 8 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000053 9 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000053 10 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000053 11 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000053 12 2010-11-30 2006-02-23 update BMRB 'Added 3 PDB IDs to Chem_comp_db_link' bmse000053 13 2010-12-21 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000053 14 2010-12-21 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000053 15 2011-01-28 2006-02-23 update BMRB ; Reset Formula, Formula_weight, Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C, Formula_mono_iso_wt_15N, Formula_mono_iso_wt_13C_15N ; bmse000053 16 2011-02-11 2006-02-23 update BMRB 'Reprocessed assignments for new data' bmse000053 17 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000053 18 2011-05-20 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000053 19 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000053 20 2011-09-28 2006-02-23 update BMRB 'Fixed name, sample, and/or conditions in spectral peaks' bmse000053 21 2011-10-03 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000053 22 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000053 23 2012-07-19 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000053 24 2012-07-19 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000053 25 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000053 26 2012-07-26 2006-02-23 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000053 27 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000053 28 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164901 to database loop' bmse000053 29 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000053 30 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000053 31 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000053 32 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000053 33 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000053 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000053 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 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. bmse000053 1 2 T. Barrett T. ? bmse000053 1 3 D. Benson D. A. bmse000053 1 4 S. Bryant S. H. bmse000053 1 5 K. Canese K. ? bmse000053 1 6 V. Chetvenin V. ? bmse000053 1 7 D. Church D. M. bmse000053 1 8 M. DiCuccio M. ? bmse000053 1 9 R. Edgar R. ? bmse000053 1 10 S. Federhen S. ? bmse000053 1 11 L. Geer L. Y. bmse000053 1 12 W. Helmberg W. ? bmse000053 1 13 Y. Kapustin Y. ? bmse000053 1 14 D. Kenton D. L. bmse000053 1 15 O. Khovayko O. ? bmse000053 1 16 D. Lipman D. J. bmse000053 1 17 T. Madden T. L. bmse000053 1 18 D. Maglott D. R. bmse000053 1 19 J. Ostell J. ? bmse000053 1 20 K. Pruitt K. D. bmse000053 1 21 G. Schuler G. D. bmse000053 1 22 L. Schriml L. M. bmse000053 1 23 E. Sequeira E. ? bmse000053 1 24 S. Sherry S. T. bmse000053 1 25 K. Sirotkin K. ? bmse000053 1 26 A. Souvorov A. ? bmse000053 1 27 G. Starchenko G. ? bmse000053 1 28 T. Suzek T. O. bmse000053 1 29 R. Tatusov R. ? bmse000053 1 30 T. Tatusova T. A. bmse000053 1 31 L. Bagner L. ? bmse000053 1 32 E. Yaschenko E. ? bmse000053 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000053 _Assembly.ID 1 _Assembly.Name NAD _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.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 NAD 1 $NAD yes native no no bmse000053 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NAD _Entity.Sf_category entity _Entity.Sf_framecode NAD _Entity.Entry_ID bmse000053 _Entity.ID 1 _Entity.Name NAD _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000053 1 stop_ save_ #################### # 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 bmse000053 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.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 $NAD n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000053 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 bmse000053 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $NAD 'chemical synthesis' bmse000053 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 bmse000053 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name NAD _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H28 N7 O14 P2 +' _Chem_comp.Formula_weight 664.433042 _Chem_comp.Formula_mono_iso_wt_nat 664.1169466646 _Chem_comp.Formula_mono_iso_wt_13C 685.1873982584 _Chem_comp.Formula_mono_iso_wt_15N 671.096190917 _Chem_comp.Formula_mono_iso_wt_13C_15N 692.1666425108 _Chem_comp.Image_file_name bmse000053.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000053.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 'Nicotinamide dinucleotide' synonym bmse000053 1 'Codehydrase I' synonym bmse000053 1 DPN synonym bmse000053 1 'Nicotineamide adenine dinucleotide' synonym bmse000053 1 'beta-Nicotinamide adenine dinucleotide' synonym bmse000053 1 'Nicotinamide adenine dinucleotide' synonym bmse000053 1 'Nadide [USAN:BAN:INN:JAN]' synonym bmse000053 1 Enzopride synonym bmse000053 1 CO-1 synonym bmse000053 1 'Oxidized diphosphopyridine nucleotide' synonym bmse000053 1 NAD+ synonym bmse000053 1 NAD synonym bmse000053 1 'Nicotinamide-adenine dinucleotide' synonym bmse000053 1 'beta-Diphosphopyridine nucleotide' synonym bmse000053 1 ; Adenosine 5'-(trihydrogen diphosphate), P'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium hydroxide, inner salt ; synonym bmse000053 1 Nadide synonym bmse000053 1 ; Pyridinium, 3-carbamoyl-1-beta-D-ribofuranosyl-, hydroxide, 5'-ester with adenosine 5'-5'-(trihydrogen pyrophosphate), inner salt ; synonym bmse000053 1 beta-NAD synonym bmse000053 1 'Codehydrogenase I' synonym bmse000053 1 'Diphosphopyridine nucleotide' synonym bmse000053 1 'Nadidum [INN-Latin]' synonym bmse000053 1 'Pyridine, nucleotide diphosphate' synonym bmse000053 1 beta-NAD+ synonym bmse000053 1 'Coenzyme I' synonym bmse000053 1 ; Adenosine 5'-(trihydrogen diphosphate), P'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt ; synonym bmse000053 1 'Nadida [INN-Spanish]' synonym bmse000053 1 'Cozymase I' synonym bmse000053 1 NADIDE synonym bmse000053 1 'Adenine-nicotinamide dinucleotide' synonym bmse000053 1 ; 3-Carbamoyl-1-beta-D-ribofuranosylpyridinium hydroxide, 5'-ester with adenosine 5'-pyrophosphate, inner salt ; synonym bmse000053 1 stop_ loop_ _Chem_comp_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/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 ; INCHI na na bmse000053 1 InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 INCHI ALATIS 3.003 bmse000053 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(5-carbamoylpyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-phosphinic acid ; IUPAC bmse000053 1 ; [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(5-carbamoyl-1-pyridyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-phosphinic acid ; IUPAC_TRADITIONAL bmse000053 1 ; [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(5-carbamoyl-1-pyridyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-phosphinic acid ; IUPAC_CAS bmse000053 1 ; [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(5-carbamoyl-1-pyridyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-phosphinic acid ; IUPAC_OPENEYE bmse000053 1 ; [[(2R,3R,4R,5R)-5-(5-aminocarbonylpyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]phosphinic acid ; IUPAC_SYSTEMATIC bmse000053 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric ; C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N ; bmse000053 1 canonical C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N bmse000053 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C 16.7103 3.4108 1 bmse000053 1 C2 C 17.3781 2.6665 2 bmse000053 1 C3 C 15.7318 3.2046 3 bmse000053 1 C4 C 16.0890 1.5098 4 bmse000053 1 C7 C 2.0000 -1.0551 5 bmse000053 1 C8 C 5.2619 -1.5551 6 bmse000053 1 C6 C 6.7523 2.0939 7 bmse000053 1 C5 C 11.9209 2.6281 8 bmse000053 1 C9 C 17.0675 1.7160 9 bmse000053 1 C12 C 3.7321 -2.0551 10 bmse000053 1 C17 C 2.8660 -2.5551 11 bmse000053 1 C19 C 3.7321 -1.0551 12 bmse000053 1 C11 C 5.9423 1.5075 13 bmse000053 1 C10 C 12.8337 2.2198 14 bmse000053 1 C14 C 4.9917 1.8182 15 bmse000053 1 C13 C 13.0400 1.2413 16 bmse000053 1 C16 C 4.4025 1.0102 17 bmse000053 1 C15 C 14.0343 1.1350 18 bmse000053 1 C21 C 4.9889 0.2002 19 bmse000053 1 C20 C 14.4426 2.0479 20 bmse000053 1 C18 C 17.7353 0.9717 21 bmse000053 1 N22 N 2.8660 -3.5551 22 bmse000053 1 N23 N 18.7138 1.1779 23 bmse000053 1 N24 N 2.0000 -2.0551 24 bmse000053 1 N25 N 2.8660 -0.5551 25 bmse000053 1 N26 N 4.6783 -2.3598 26 bmse000053 1 N28 N 4.6783 -0.7504 27 bmse000053 1 N27 N 15.4211 2.2541 28 bmse000053 1 O30 O 4.6844 2.7698 29 bmse000053 1 O29 O 12.3695 0.4993 30 bmse000053 1 O32 O 3.4025 1.0119 31 bmse000053 1 O31 O 14.5328 0.2681 32 bmse000053 1 O36 O 9.0615 1.4619 33 bmse000053 1 O34 O 10.6063 3.3629 34 bmse000053 1 O33 O 17.4247 0.0212 35 bmse000053 1 O37 O 7.8888 3.0820 36 bmse000053 1 O35 O 9.7897 1.5372 37 bmse000053 1 O41 O 5.9405 0.5075 38 bmse000053 1 O40 O 13.7006 2.7183 39 bmse000053 1 O39 O 7.6651 1.6856 40 bmse000053 1 O38 O 11.1109 2.0417 41 bmse000053 1 O42 O 9.2852 2.8584 42 bmse000053 1 P44 P 8.4752 2.2720 43 bmse000053 1 P43 P 10.1980 2.4500 44 bmse000053 1 H45 H 16.9029 4.0002 45 bmse000053 1 H46 H 17.9848 2.7944 46 bmse000053 1 H47 H 15.3177 3.6661 47 bmse000053 1 H48 H 15.8964 0.9205 48 bmse000053 1 H53 H 1.4631 -0.7451 49 bmse000053 1 H54 H 5.8819 -1.5551 50 bmse000053 1 H51 H 7.0999 2.6073 51 bmse000053 1 H52 H 6.3070 2.5254 52 bmse000053 1 H49 H 12.2685 3.1415 53 bmse000053 1 H50 H 11.4757 3.0596 54 bmse000053 1 H56 H 6.4942 1.2251 55 bmse000053 1 H55 H 12.8024 2.8390 56 bmse000053 1 H58 H 5.4309 2.2558 57 bmse000053 1 H57 H 13.2612 0.6621 58 bmse000053 1 H60 H 4.1220 1.5631 59 bmse000053 1 H59 H 14.6535 1.1664 60 bmse000053 1 H62 H 5.4266 -0.2390 61 bmse000053 1 H61 H 14.6041 2.6465 62 bmse000053 1 H63 H 2.3291 -3.8651 63 bmse000053 1 H64 H 3.4030 -3.8651 64 bmse000053 1 H65 H 19.1279 0.7165 65 bmse000053 1 H66 H 18.9064 1.7673 66 bmse000053 1 H68 H 5.1000 3.2298 67 bmse000053 1 H67 H 12.5601 -0.0907 68 bmse000053 1 H70 H 3.0935 1.5494 69 bmse000053 1 H69 H 14.2219 -0.2683 70 bmse000053 1 H72 H 8.8084 0.8960 71 bmse000053 1 H71 H 10.2428 3.8651 72 bmse000053 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000053 1 C2 C2 BMRB bmse000053 1 C3 C3 BMRB bmse000053 1 C4 C4 BMRB bmse000053 1 C7 C5 BMRB bmse000053 1 C8 C6 BMRB bmse000053 1 C6 C7 BMRB bmse000053 1 C5 C8 BMRB bmse000053 1 C9 C9 BMRB bmse000053 1 C12 C10 BMRB bmse000053 1 C17 C11 BMRB bmse000053 1 C19 C12 BMRB bmse000053 1 C11 C13 BMRB bmse000053 1 C10 C14 BMRB bmse000053 1 C14 C15 BMRB bmse000053 1 C13 C16 BMRB bmse000053 1 C16 C17 BMRB bmse000053 1 C15 C18 BMRB bmse000053 1 C21 C19 BMRB bmse000053 1 C20 C20 BMRB bmse000053 1 C18 C21 BMRB bmse000053 1 N22 N22 BMRB bmse000053 1 N23 N23 BMRB bmse000053 1 N24 N24 BMRB bmse000053 1 N25 N25 BMRB bmse000053 1 N26 N26 BMRB bmse000053 1 N28 N27 BMRB bmse000053 1 N27 N28 BMRB bmse000053 1 O30 O29 BMRB bmse000053 1 O29 O30 BMRB bmse000053 1 O32 O31 BMRB bmse000053 1 O31 O32 BMRB bmse000053 1 O36 O33 BMRB bmse000053 1 O34 O34 BMRB bmse000053 1 O33 O35 BMRB bmse000053 1 O37 O36 BMRB bmse000053 1 O35 O37 BMRB bmse000053 1 O41 O38 BMRB bmse000053 1 O40 O39 BMRB bmse000053 1 O39 O40 BMRB bmse000053 1 O38 O41 BMRB bmse000053 1 O42 O42 BMRB bmse000053 1 P44 P43 BMRB bmse000053 1 P43 P44 BMRB bmse000053 1 H45 H45 BMRB bmse000053 1 H46 H46 BMRB bmse000053 1 H47 H47 BMRB bmse000053 1 H48 H48 BMRB bmse000053 1 H53 H49 BMRB bmse000053 1 H54 H50 BMRB bmse000053 1 H51 H51 BMRB bmse000053 1 H52 H52 BMRB bmse000053 1 H49 H53 BMRB bmse000053 1 H50 H54 BMRB bmse000053 1 H56 H55 BMRB bmse000053 1 H55 H56 BMRB bmse000053 1 H58 H57 BMRB bmse000053 1 H57 H58 BMRB bmse000053 1 H60 H59 BMRB bmse000053 1 H59 H60 BMRB bmse000053 1 H62 H61 BMRB bmse000053 1 H61 H62 BMRB bmse000053 1 H63 H63 BMRB bmse000053 1 H64 H64 BMRB bmse000053 1 H65 H65 BMRB bmse000053 1 H66 H66 BMRB bmse000053 1 H68 H67 BMRB bmse000053 1 H67 H68 BMRB bmse000053 1 H70 H69 BMRB bmse000053 1 H69 H70 BMRB bmse000053 1 H72 H71 BMRB bmse000053 1 H71 H72 BMRB bmse000053 1 C1 C1 ALATIS bmse000053 1 C2 C2 ALATIS bmse000053 1 C3 C3 ALATIS bmse000053 1 C4 C4 ALATIS bmse000053 1 C7 C7 ALATIS bmse000053 1 C8 C8 ALATIS bmse000053 1 C6 C6 ALATIS bmse000053 1 C5 C5 ALATIS bmse000053 1 C9 C9 ALATIS bmse000053 1 C12 C12 ALATIS bmse000053 1 C17 C17 ALATIS bmse000053 1 C19 C19 ALATIS bmse000053 1 C11 C11 ALATIS bmse000053 1 C10 C10 ALATIS bmse000053 1 C14 C14 ALATIS bmse000053 1 C13 C13 ALATIS bmse000053 1 C16 C16 ALATIS bmse000053 1 C15 C15 ALATIS bmse000053 1 C21 C21 ALATIS bmse000053 1 C20 C20 ALATIS bmse000053 1 C18 C18 ALATIS bmse000053 1 N22 N22 ALATIS bmse000053 1 N23 N23 ALATIS bmse000053 1 N24 N24 ALATIS bmse000053 1 N25 N25 ALATIS bmse000053 1 N26 N26 ALATIS bmse000053 1 N28 N28 ALATIS bmse000053 1 N27 N27 ALATIS bmse000053 1 O30 O30 ALATIS bmse000053 1 O29 O29 ALATIS bmse000053 1 O32 O32 ALATIS bmse000053 1 O31 O31 ALATIS bmse000053 1 O36 O36 ALATIS bmse000053 1 O34 O34 ALATIS bmse000053 1 O33 O33 ALATIS bmse000053 1 O37 O37 ALATIS bmse000053 1 O35 O35 ALATIS bmse000053 1 O41 O41 ALATIS bmse000053 1 O40 O40 ALATIS bmse000053 1 O39 O39 ALATIS bmse000053 1 O38 O38 ALATIS bmse000053 1 O42 O42 ALATIS bmse000053 1 P44 P44 ALATIS bmse000053 1 P43 P43 ALATIS bmse000053 1 H45 H45 ALATIS bmse000053 1 H46 H46 ALATIS bmse000053 1 H47 H47 ALATIS bmse000053 1 H48 H48 ALATIS bmse000053 1 H53 H53 ALATIS bmse000053 1 H54 H54 ALATIS bmse000053 1 H51 H51 ALATIS bmse000053 1 H52 H52 ALATIS bmse000053 1 H49 H49 ALATIS bmse000053 1 H50 H50 ALATIS bmse000053 1 H56 H56 ALATIS bmse000053 1 H55 H55 ALATIS bmse000053 1 H58 H58 ALATIS bmse000053 1 H57 H57 ALATIS bmse000053 1 H60 H60 ALATIS bmse000053 1 H59 H59 ALATIS bmse000053 1 H62 H62 ALATIS bmse000053 1 H61 H61 ALATIS bmse000053 1 H63 H63 ALATIS bmse000053 1 H64 H64 ALATIS bmse000053 1 H65 H65 ALATIS bmse000053 1 H66 H66 ALATIS bmse000053 1 H68 H68 ALATIS bmse000053 1 H67 H67 ALATIS bmse000053 1 H70 H70 ALATIS bmse000053 1 H69 H69 ALATIS bmse000053 1 H72 H72 ALATIS bmse000053 1 H71 H71 ALATIS bmse000053 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB C1 C2 bmse000053 1 2 covalent SING C1 C3 bmse000053 1 3 covalent SING C1 H45 bmse000053 1 4 covalent SING C2 C9 bmse000053 1 5 covalent SING C2 H46 bmse000053 1 6 covalent DOUB C3 N27 bmse000053 1 7 covalent SING C3 H47 bmse000053 1 8 covalent DOUB C4 C9 bmse000053 1 9 covalent SING C4 N27 bmse000053 1 10 covalent SING C4 H48 bmse000053 1 11 covalent DOUB C7 N24 bmse000053 1 12 covalent SING C7 N25 bmse000053 1 13 covalent SING C7 H53 bmse000053 1 14 covalent DOUB C8 N26 bmse000053 1 15 covalent SING C8 N28 bmse000053 1 16 covalent SING C8 H54 bmse000053 1 17 covalent SING C11 C6 bmse000053 1 18 covalent SING C6 O39 bmse000053 1 19 covalent SING C6 H51 bmse000053 1 20 covalent SING C6 H52 bmse000053 1 21 covalent SING C10 C5 bmse000053 1 22 covalent SING C5 O38 bmse000053 1 23 covalent SING C5 H49 bmse000053 1 24 covalent SING C5 H50 bmse000053 1 25 covalent SING C9 C18 bmse000053 1 26 covalent DOUB C12 C17 bmse000053 1 27 covalent SING C12 C19 bmse000053 1 28 covalent SING C12 N26 bmse000053 1 29 covalent SING C17 N22 bmse000053 1 30 covalent SING C17 N24 bmse000053 1 31 covalent DOUB C19 N25 bmse000053 1 32 covalent SING C19 N28 bmse000053 1 33 covalent SING C11 C14 bmse000053 1 34 covalent SING C11 O41 bmse000053 1 35 covalent SING C11 H56 bmse000053 1 36 covalent SING C10 C13 bmse000053 1 37 covalent SING C10 O40 bmse000053 1 38 covalent SING C10 H55 bmse000053 1 39 covalent SING C14 C16 bmse000053 1 40 covalent SING C14 O30 bmse000053 1 41 covalent SING C14 H58 bmse000053 1 42 covalent SING C13 C15 bmse000053 1 43 covalent SING C13 O29 bmse000053 1 44 covalent SING C13 H57 bmse000053 1 45 covalent SING C16 C21 bmse000053 1 46 covalent SING C16 O32 bmse000053 1 47 covalent SING C16 H60 bmse000053 1 48 covalent SING C15 C20 bmse000053 1 49 covalent SING C15 O31 bmse000053 1 50 covalent SING C15 H59 bmse000053 1 51 covalent SING C21 N28 bmse000053 1 52 covalent SING C21 O41 bmse000053 1 53 covalent SING C21 H62 bmse000053 1 54 covalent SING C20 N27 bmse000053 1 55 covalent SING C20 O40 bmse000053 1 56 covalent SING C20 H61 bmse000053 1 57 covalent SING C18 N23 bmse000053 1 58 covalent DOUB C18 O33 bmse000053 1 59 covalent SING N22 H63 bmse000053 1 60 covalent SING N22 H64 bmse000053 1 61 covalent SING N23 H65 bmse000053 1 62 covalent SING N23 H66 bmse000053 1 63 covalent SING O30 H68 bmse000053 1 64 covalent SING O29 H67 bmse000053 1 65 covalent SING O32 H70 bmse000053 1 66 covalent SING O31 H69 bmse000053 1 67 covalent SING O36 P44 bmse000053 1 68 covalent SING O36 H72 bmse000053 1 69 covalent SING O34 P43 bmse000053 1 70 covalent SING O34 H71 bmse000053 1 71 covalent DOUB O37 P44 bmse000053 1 72 covalent DOUB O35 P43 bmse000053 1 73 covalent SING O39 P44 bmse000053 1 74 covalent SING O38 P43 bmse000053 1 75 covalent SING O42 P44 bmse000053 1 76 covalent SING O42 P43 bmse000053 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85164901 sid NAD 'matching entry' bmse000053 1 no PubChem 148694 sid NAD 'matching entry' bmse000053 1 no PubChem 5892 cid NAD 'matching entry' bmse000053 1 no PubChem 3305 sid NAD 'matching entry' bmse000053 1 no KEGG C00003 'compound ID' NAD 'matching entry' bmse000053 1 no 'CAS Registry' 159929-29-0 'registry number' NAD 'matching entry' bmse000053 1 no 'CAS Registry' 30429-30-2 'registry number' NAD 'matching entry' bmse000053 1 no 'CAS Registry' 53-84-9 'registry number' NAD 'matching entry' bmse000053 1 no CHEBI 15846 ? NAD 'matching entry' bmse000053 1 no EINECS 200-184-4 ? NAD 'matching entry' bmse000053 1 no NSC 20272 ? NAD 'matching entry' bmse000053 1 no 'Beilstein Handbook Reference' 5-26-16-00399 ? NAD 'matching entry' bmse000053 1 no PDB NAD 'Chemical Component' NAD 'matching entry' bmse000053 1 no PDB NAH 'Chemical Component' NAD 'matching entry' bmse000053 1 no PDB NAJ 'Chemical Component' NAD 'matching entry' bmse000053 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000053 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000053 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.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 NAD 'natural abundance' 1 $NAD Solute 100 mM sigma/aldrich 'Nicotinamide adenine dinucleotide hydrate' bmse000053 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000053 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000053 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000053 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000053 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000053 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.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 NAD 'natural abundance' 1 $NAD Solute 0.5 mM sigma/aldrich 'Nicotinamide adenine dinucleotide hydrate' bmse000053 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000053 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000053 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000053 2 5 DSS ? ? ? Reference 2.5 uM ? ? bmse000053 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000053 _Sample.ID 3 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.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 NAD 'natural abundance' 1 $NAD Solute 2.0 mM sigma/aldrich 'Nicotinamide adenine dinucleotide hydrate' bmse000053 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000053 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000053 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000053 3 5 DSS ? ? ? Reference 10 uM ? ? bmse000053 3 stop_ save_ ####################### # 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 bmse000053 _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 bmse000053 1 temperature 298 K bmse000053 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000053 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000053 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000053 1 Processing bmse000053 1 'Data analysis' bmse000053 1 'Peak picking' bmse000053 1 stop_ save_ ######################### # 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 bmse000053 _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 bmse000053 _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 bmse000053 _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 bmse000053 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000053 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000053 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000053 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000053 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000053 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000053 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000053 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000053 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000053 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000053 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' bmse000053 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000053 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000053 1 1 02.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000053 1 1 03.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000053 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000053 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000053 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000053 1 2 02.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000053 1 2 03.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000053 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000053 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000053 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000053 1 3 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000053 1 3 03.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000053 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000053 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000053 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000053 1 4 02.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000053 1 4 03.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000053 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000053 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000053 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000053 1 5 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000053 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000053 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000053 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000053 1 6 02.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000053 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000053 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000053 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000053 1 7 02.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000053 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000053 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000053 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000053 1 8 02.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000053 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000053 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000053 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000053 1 9 02.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000053 1 9 03.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000053 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000053 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000053 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000053 1 10 02.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000053 1 10 03.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000053 1 11 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000053 1 11 00.png image/png nmr/set04/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000053 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 bmse000053 _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 bmse000053 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000053 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # 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 bmse000053 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H, 0.5 mM' 1 $sample_1 bmse000053 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000053 1 3 '1D 1H' 1 $sample_1 bmse000053 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000053 1 5 '1D 13C' 1 $sample_1 bmse000053 1 6 '1D DEPT90' 1 $sample_1 bmse000053 1 7 '1D DEPT135' 1 $sample_1 bmse000053 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000053 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000053 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000053 1 11 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000053 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000053 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 131.331 1 C1 bmse000053 1 2 1 1 1 C2 C 13 148.433 1 C2 bmse000053 1 3 1 1 1 C3 C 13 145.053 1 C3 bmse000053 1 4 1 1 1 C4 C 13 142.647 1 C4 bmse000053 1 5 1 1 1 C7 C 13 155.328 1 C5 bmse000053 1 6 1 1 1 C8 C 13 142.304 1 C6 bmse000053 1 7 1 1 1 C6 C 13 68.197 1 C7 bmse000053 1 8 1 1 1 C6 C 13 68.155 1 C7 bmse000053 1 9 1 1 1 C5 C 13 67.668 1 C8 bmse000053 1 10 1 1 1 C5 C 13 67.627 1 C8 bmse000053 1 11 1 1 1 C9 C 13 136.298 1 C9 bmse000053 1 12 1 1 1 C12 C 13 120.806 1 C10 bmse000053 1 13 1 1 1 C17 C 13 157.772 1 C11 bmse000053 1 14 1 1 1 C19 C 13 151.382 1 C12 bmse000053 1 15 1 1 1 C11 C 13 86.542 1 C13 bmse000053 1 16 1 1 1 C11 C 13 86.471 1 C13 bmse000053 1 17 1 1 1 C10 C 13 89.704 1 C14 bmse000053 1 18 1 1 1 C10 C 13 89.633 1 C14 bmse000053 1 19 1 1 1 C14 C 13 73.112 1 C15 bmse000053 1 20 1 1 1 C13 C 13 73.278 1 C16 bmse000053 1 21 1 1 1 C16 C 13 76.703 1 C17 bmse000053 1 22 1 1 1 C15 C 13 80.331 1 C18 bmse000053 1 23 1 1 1 C21 C 13 89.392 1 C19 bmse000053 1 24 1 1 1 C20 C 13 102.740 1 C20 bmse000053 1 25 1 1 1 C18 C 13 167.801 1 C21 bmse000053 1 26 1 1 1 H45 H 1 8.197 1 H45 bmse000053 1 27 1 1 1 H46 H 1 8.825 1 H46 bmse000053 1 28 1 1 1 H47 H 1 9.155 1 H47 bmse000053 1 29 1 1 1 H48 H 1 9.339 1 H48 bmse000053 1 30 1 1 1 H53 H 1 8.019 1 H49 bmse000053 1 31 1 1 1 H54 H 1 8.379 1 H50 bmse000053 1 32 1 1 1 H51 H 1 4.451 4 H51 bmse000053 1 33 1 1 1 H51 H 1 4.389 4 H51 bmse000053 1 34 1 1 1 H51 H 1 4.260 4 H51 bmse000053 1 35 1 1 1 H52 H 1 4.451 4 H52 bmse000053 1 36 1 1 1 H52 H 1 4.389 4 H52 bmse000053 1 37 1 1 1 H52 H 1 4.260 4 H52 bmse000053 1 38 1 1 1 H49 H 1 4.451 4 H53 bmse000053 1 39 1 1 1 H49 H 1 4.389 4 H53 bmse000053 1 40 1 1 1 H49 H 1 4.260 4 H53 bmse000053 1 41 1 1 1 H50 H 1 4.451 4 H54 bmse000053 1 42 1 1 1 H50 H 1 4.389 4 H54 bmse000053 1 43 1 1 1 H50 H 1 4.260 4 H54 bmse000053 1 44 1 1 1 H56 H 1 4.451 4 H55 bmse000053 1 45 1 1 1 H56 H 1 4.389 4 H55 bmse000053 1 46 1 1 1 H56 H 1 4.260 4 H55 bmse000053 1 47 1 1 1 H55 H 1 4.524 4 H56 bmse000053 1 48 1 1 1 H58 H 1 4.524 4 H57 bmse000053 1 49 1 1 1 H57 H 1 4.451 ? H58 bmse000053 1 50 1 1 1 H57 H 1 4.389 ? H58 bmse000053 1 51 1 1 1 H57 H 1 4.260 ? H58 bmse000053 1 52 1 1 1 H60 H 1 4.768 1 H59 bmse000053 1 53 1 1 1 H59 H 1 4.524 4 H60 bmse000053 1 54 1 1 1 H62 H 1 5.993 1 H61 bmse000053 1 55 1 1 1 H61 H 1 6.097 1 H62 bmse000053 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 32 bmse000053 1 1 35 bmse000053 1 1 38 bmse000053 1 1 41 bmse000053 1 1 44 bmse000053 1 1 49 bmse000053 1 2 33 bmse000053 1 2 36 bmse000053 1 2 39 bmse000053 1 2 42 bmse000053 1 2 45 bmse000053 1 2 50 bmse000053 1 3 34 bmse000053 1 3 37 bmse000053 1 3 40 bmse000053 1 3 43 bmse000053 1 3 46 bmse000053 1 3 51 bmse000053 1 4 47 bmse000053 1 4 48 bmse000053 1 4 53 bmse000053 1 stop_ save_ ######################### # 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 bmse000053 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H, 0.5 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 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 bmse000053 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 bmse000053 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000053 1 2 bmse000053 1 3 bmse000053 1 4 bmse000053 1 5 bmse000053 1 6 bmse000053 1 7 bmse000053 1 8 bmse000053 1 9 bmse000053 1 10 bmse000053 1 11 bmse000053 1 12 bmse000053 1 13 bmse000053 1 14 bmse000053 1 15 bmse000053 1 16 bmse000053 1 17 bmse000053 1 18 bmse000053 1 19 bmse000053 1 20 bmse000053 1 21 bmse000053 1 22 bmse000053 1 23 bmse000053 1 24 bmse000053 1 25 bmse000053 1 26 bmse000053 1 27 bmse000053 1 28 bmse000053 1 29 bmse000053 1 30 bmse000053 1 31 bmse000053 1 32 bmse000053 1 33 bmse000053 1 34 bmse000053 1 35 bmse000053 1 36 bmse000053 1 37 bmse000053 1 38 bmse000053 1 39 bmse000053 1 40 bmse000053 1 41 bmse000053 1 42 bmse000053 1 43 bmse000053 1 44 bmse000053 1 45 bmse000053 1 46 bmse000053 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.71 Height bmse000053 1 2 0.44 Height bmse000053 1 3 0.45 Height bmse000053 1 4 0.38 Height bmse000053 1 5 0.39 Height bmse000053 1 6 1.53 Height bmse000053 1 7 0.35 Height bmse000053 1 8 0.41 Height bmse000053 1 9 0.39 Height bmse000053 1 10 0.35 Height bmse000053 1 11 1.15 Height bmse000053 1 12 0.66 Height bmse000053 1 13 0.67 Height bmse000053 1 14 0.71 Height bmse000053 1 15 0.76 Height bmse000053 1 16 0.10 Height bmse000053 1 17 0.20 Height bmse000053 1 18 0.12 Height bmse000053 1 19 0.50 Height bmse000053 1 20 0.38 Height bmse000053 1 21 0.48 Height bmse000053 1 22 0.40 Height bmse000053 1 23 0.34 Height bmse000053 1 24 0.69 Height bmse000053 1 25 0.44 Height bmse000053 1 26 0.49 Height bmse000053 1 27 0.47 Height bmse000053 1 28 0.38 Height bmse000053 1 29 0.32 Height bmse000053 1 30 0.65 Height bmse000053 1 31 0.49 Height bmse000053 1 32 0.26 Height bmse000053 1 33 0.27 Height bmse000053 1 34 0.20 Height bmse000053 1 35 0.12 Height bmse000053 1 36 0.15 Height bmse000053 1 37 0.13 Height bmse000053 1 38 0.29 Height bmse000053 1 39 0.52 Height bmse000053 1 40 0.27 Height bmse000053 1 41 0.45 Height bmse000053 1 42 0.52 Height bmse000053 1 43 0.27 Height bmse000053 1 44 0.15 Height bmse000053 1 45 0.15 Height bmse000053 1 46 0.10 Height bmse000053 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 9.3274 bmse000053 1 2 1 9.1394 bmse000053 1 3 1 9.1269 bmse000053 1 4 1 8.8243 bmse000053 1 5 1 8.8081 bmse000053 1 6 1 8.4249 bmse000053 1 7 1 8.1910 bmse000053 1 8 1 8.1779 bmse000053 1 9 1 8.1755 bmse000053 1 10 1 8.1622 bmse000053 1 11 1 8.1564 bmse000053 1 12 1 6.0787 bmse000053 1 13 1 6.0679 bmse000053 1 14 1 6.0330 bmse000053 1 15 1 6.0209 bmse000053 1 16 1 4.7749 bmse000053 1 17 1 4.7637 bmse000053 1 18 1 4.7523 bmse000053 1 19 1 4.5335 bmse000053 1 20 1 4.5101 bmse000053 1 21 1 4.5026 bmse000053 1 22 1 4.4925 bmse000053 1 23 1 4.4859 bmse000053 1 24 1 4.4755 bmse000053 1 25 1 4.4649 bmse000053 1 26 1 4.4262 bmse000053 1 27 1 4.4204 bmse000053 1 28 1 4.4164 bmse000053 1 29 1 4.4105 bmse000053 1 30 1 4.3752 bmse000053 1 31 1 4.3704 bmse000053 1 32 1 4.3594 bmse000053 1 33 1 4.3515 bmse000053 1 34 1 4.3471 bmse000053 1 35 1 4.2759 bmse000053 1 36 1 4.2671 bmse000053 1 37 1 4.2615 bmse000053 1 38 1 4.2521 bmse000053 1 39 1 4.2429 bmse000053 1 40 1 4.2310 bmse000053 1 41 1 4.2179 bmse000053 1 42 1 4.2108 bmse000053 1 43 1 4.2012 bmse000053 1 44 1 4.1947 bmse000053 1 45 1 4.1879 bmse000053 1 46 1 4.1779 bmse000053 1 stop_ save_ save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000053 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '1D 1H, 2.0 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 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 bmse000053 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 bmse000053 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000053 2 2 bmse000053 2 3 bmse000053 2 4 bmse000053 2 5 bmse000053 2 6 bmse000053 2 7 bmse000053 2 8 bmse000053 2 9 bmse000053 2 10 bmse000053 2 11 bmse000053 2 12 bmse000053 2 13 bmse000053 2 14 bmse000053 2 15 bmse000053 2 16 bmse000053 2 17 bmse000053 2 18 bmse000053 2 19 bmse000053 2 20 bmse000053 2 21 bmse000053 2 22 bmse000053 2 23 bmse000053 2 24 bmse000053 2 25 bmse000053 2 26 bmse000053 2 27 bmse000053 2 28 bmse000053 2 29 bmse000053 2 30 bmse000053 2 31 bmse000053 2 32 bmse000053 2 33 bmse000053 2 34 bmse000053 2 35 bmse000053 2 36 bmse000053 2 37 bmse000053 2 38 bmse000053 2 39 bmse000053 2 40 bmse000053 2 41 bmse000053 2 42 bmse000053 2 43 bmse000053 2 44 bmse000053 2 45 bmse000053 2 46 bmse000053 2 47 bmse000053 2 48 bmse000053 2 49 bmse000053 2 50 bmse000053 2 51 bmse000053 2 52 bmse000053 2 53 bmse000053 2 54 bmse000053 2 55 bmse000053 2 56 bmse000053 2 57 bmse000053 2 58 bmse000053 2 59 bmse000053 2 60 bmse000053 2 61 bmse000053 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 2.45 Height bmse000053 2 2 1.59 Height bmse000053 2 3 1.64 Height bmse000053 2 4 1.37 Height bmse000053 2 5 1.03 Height bmse000053 2 6 1.45 Height bmse000053 2 7 6.24 Height bmse000053 2 8 1.29 Height bmse000053 2 9 1.42 Height bmse000053 2 10 1.39 Height bmse000053 2 11 1.26 Height bmse000053 2 12 5.04 Height bmse000053 2 13 2.37 Height bmse000053 2 14 2.43 Height bmse000053 2 15 2.77 Height bmse000053 2 16 2.97 Height bmse000053 2 17 0.42 Height bmse000053 2 18 0.76 Height bmse000053 2 19 0.55 Height bmse000053 2 20 1.79 Height bmse000053 2 21 1.28 Height bmse000053 2 22 1.47 Height bmse000053 2 23 1.76 Height bmse000053 2 24 1.55 Height bmse000053 2 25 1.58 Height bmse000053 2 26 1.33 Height bmse000053 2 27 2.64 Height bmse000053 2 28 1.76 Height bmse000053 2 29 1.90 Height bmse000053 2 30 1.76 Height bmse000053 2 31 1.44 Height bmse000053 2 32 1.26 Height bmse000053 2 33 2.29 Height bmse000053 2 34 1.70 Height bmse000053 2 35 0.93 Height bmse000053 2 36 0.95 Height bmse000053 2 37 0.98 Height bmse000053 2 38 0.75 Height bmse000053 2 39 0.03 Height bmse000053 2 40 0.02 Height bmse000053 2 41 0.07 Height bmse000053 2 42 0.45 Height bmse000053 2 43 0.53 Height bmse000053 2 44 0.54 Height bmse000053 2 45 0.48 Height bmse000053 2 46 1.05 Height bmse000053 2 47 1.67 Height bmse000053 2 48 1.79 Height bmse000053 2 49 1.27 Height bmse000053 2 50 1.00 Height bmse000053 2 51 1.57 Height bmse000053 2 52 1.82 Height bmse000053 2 53 1.64 Height bmse000053 2 54 0.98 Height bmse000053 2 55 0.57 Height bmse000053 2 56 0.52 Height bmse000053 2 57 0.55 Height bmse000053 2 58 0.42 Height bmse000053 2 59 0.04 Height bmse000053 2 60 0.03 Height bmse000053 2 61 0.05 Height bmse000053 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 9.3273 bmse000053 2 2 1 9.1395 bmse000053 2 3 1 9.1269 bmse000053 2 4 1 8.8240 bmse000053 2 5 1 8.8104 bmse000053 2 6 1 8.8078 bmse000053 2 7 1 8.4234 bmse000053 2 8 1 8.1910 bmse000053 2 9 1 8.1783 bmse000053 2 10 1 8.1751 bmse000053 2 11 1 8.1623 bmse000053 2 12 1 8.1517 bmse000053 2 13 1 6.0788 bmse000053 2 14 1 6.0680 bmse000053 2 15 1 6.0316 bmse000053 2 16 1 6.0195 bmse000053 2 17 1 4.7748 bmse000053 2 18 1 4.7636 bmse000053 2 19 1 4.7524 bmse000053 2 20 1 4.5339 bmse000053 2 21 1 4.5291 bmse000053 2 22 1 4.5107 bmse000053 2 23 1 4.5034 bmse000053 2 24 1 4.5004 bmse000053 2 25 1 4.4931 bmse000053 2 26 1 4.4863 bmse000053 2 27 1 4.4759 bmse000053 2 28 1 4.4654 bmse000053 2 29 1 4.4268 bmse000053 2 30 1 4.4209 bmse000053 2 31 1 4.4167 bmse000053 2 32 1 4.4109 bmse000053 2 33 1 4.3757 bmse000053 2 34 1 4.3707 bmse000053 2 35 1 4.3600 bmse000053 2 36 1 4.3551 bmse000053 2 37 1 4.3518 bmse000053 2 38 1 4.3471 bmse000053 2 39 1 4.3201 bmse000053 2 40 1 4.3012 bmse000053 2 41 1 4.2912 bmse000053 2 42 1 4.2765 bmse000053 2 43 1 4.2710 bmse000053 2 44 1 4.2675 bmse000053 2 45 1 4.2621 bmse000053 2 46 1 4.2530 bmse000053 2 47 1 4.2469 bmse000053 2 48 1 4.2436 bmse000053 2 49 1 4.2386 bmse000053 2 50 1 4.2316 bmse000053 2 51 1 4.2186 bmse000053 2 52 1 4.2117 bmse000053 2 53 1 4.2084 bmse000053 2 54 1 4.2018 bmse000053 2 55 1 4.1954 bmse000053 2 56 1 4.1885 bmse000053 2 57 1 4.1851 bmse000053 2 58 1 4.1784 bmse000053 2 59 1 4.1656 bmse000053 2 60 1 4.1589 bmse000053 2 61 1 4.1544 bmse000053 2 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000053 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 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 bmse000053 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 bmse000053 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000053 3 2 bmse000053 3 3 bmse000053 3 4 bmse000053 3 5 bmse000053 3 6 bmse000053 3 7 bmse000053 3 8 bmse000053 3 9 bmse000053 3 10 bmse000053 3 11 bmse000053 3 12 bmse000053 3 13 bmse000053 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000053 3 2 1 0.5 integration bmse000053 3 3 1 0.5 integration bmse000053 3 4 1 0.5 integration bmse000053 3 5 1 0.5 integration bmse000053 3 6 1 0.5 integration bmse000053 3 7 1 0.5 integration bmse000053 3 8 1 0.5 integration bmse000053 3 9 1 0.5 integration bmse000053 3 10 3 0.5 integration bmse000053 3 11 1 0.5 integration bmse000053 3 12 2 0.5 integration bmse000053 3 13 4 0.5 integration bmse000053 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 9.339 s bmse000053 3 2 1 9.155 d bmse000053 3 3 1 8.825 d bmse000053 3 4 1 8.379 s bmse000053 3 5 1 8.197 t bmse000053 3 6 1 8.019 s bmse000053 3 7 1 6.097 d bmse000053 3 8 1 5.993 d bmse000053 3 9 1 4.768 t bmse000053 3 10 1 4.524 m bmse000053 3 11 1 4.451 m bmse000053 3 12 1 4.389 m bmse000053 3 13 1 4.260 m bmse000053 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.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 9.339 1 1 1 1 H48 bmse000053 3 2 1 9.155 1 1 1 1 H47 bmse000053 3 3 1 8.825 1 1 1 1 H46 bmse000053 3 4 1 8.379 1 1 1 1 H54 bmse000053 3 5 1 8.197 1 1 1 1 H45 bmse000053 3 6 1 8.019 1 1 1 1 H53 bmse000053 3 7 1 6.097 1 1 1 1 H61 bmse000053 3 8 1 5.993 1 1 1 1 H62 bmse000053 3 9 1 4.768 1 1 1 1 H60 bmse000053 3 10 1 4.524 1 1 1 1 H55 bmse000053 3 10 1 4.524 1 1 1 1 H58 bmse000053 3 10 1 4.524 1 1 1 1 H59 bmse000053 3 11 1 4.451 1 1 1 1 H51 bmse000053 3 11 1 4.451 1 1 1 1 H52 bmse000053 3 11 1 4.451 1 1 1 1 H49 bmse000053 3 11 1 4.451 1 1 1 1 H50 bmse000053 3 11 1 4.451 1 1 1 1 H56 bmse000053 3 11 1 4.451 1 1 1 1 H57 bmse000053 3 12 1 4.389 1 1 1 1 H51 bmse000053 3 12 1 4.389 1 1 1 1 H52 bmse000053 3 12 1 4.389 1 1 1 1 H49 bmse000053 3 12 1 4.389 1 1 1 1 H50 bmse000053 3 12 1 4.389 1 1 1 1 H56 bmse000053 3 12 1 4.389 1 1 1 1 H57 bmse000053 3 13 1 4.260 1 1 1 1 H51 bmse000053 3 13 1 4.260 1 1 1 1 H52 bmse000053 3 13 1 4.260 1 1 1 1 H49 bmse000053 3 13 1 4.260 1 1 1 1 H50 bmse000053 3 13 1 4.260 1 1 1 1 H56 bmse000053 3 13 1 4.260 1 1 1 1 H57 bmse000053 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000053 3 2 bmse000053 3 3 bmse000053 3 4 bmse000053 3 5 bmse000053 3 6 bmse000053 3 7 bmse000053 3 8 bmse000053 3 9 bmse000053 3 10 bmse000053 3 11 bmse000053 3 12 bmse000053 3 13 bmse000053 3 14 bmse000053 3 15 bmse000053 3 16 bmse000053 3 17 bmse000053 3 18 bmse000053 3 19 bmse000053 3 20 bmse000053 3 21 bmse000053 3 22 bmse000053 3 23 bmse000053 3 24 bmse000053 3 25 bmse000053 3 26 bmse000053 3 27 bmse000053 3 28 bmse000053 3 29 bmse000053 3 30 bmse000053 3 31 bmse000053 3 32 bmse000053 3 33 bmse000053 3 34 bmse000053 3 35 bmse000053 3 36 bmse000053 3 37 bmse000053 3 38 bmse000053 3 39 bmse000053 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 68048920 Height bmse000053 3 2 42087488 Height bmse000053 3 3 42928800 Height bmse000053 3 4 33819104 Height bmse000053 3 5 32626378 Height bmse000053 3 6 112236008 Height bmse000053 3 7 27732366 Height bmse000053 3 8 37093960 Height bmse000053 3 9 25720026 Height bmse000053 3 10 69157464 Height bmse000053 3 11 53374488 Height bmse000053 3 12 55240200 Height bmse000053 3 13 47049632 Height bmse000053 3 14 48457640 Height bmse000053 3 15 15844827 Height bmse000053 3 16 30342786 Height bmse000053 3 17 19296578 Height bmse000053 3 18 45813544 Height bmse000053 3 19 29888780 Height bmse000053 3 20 42478488 Height bmse000053 3 21 39965976 Height bmse000053 3 22 40074924 Height bmse000053 3 23 54282176 Height bmse000053 3 24 35663112 Height bmse000053 3 25 39846864 Height bmse000053 3 26 42526892 Height bmse000053 3 27 37528884 Height bmse000053 3 28 28640874 Height bmse000053 3 29 60669736 Height bmse000053 3 30 25547284 Height bmse000053 3 31 28367574 Height bmse000053 3 32 14984000 Height bmse000053 3 33 14475985 Height bmse000053 3 34 55889396 Height bmse000053 3 35 48882680 Height bmse000053 3 36 38534612 Height bmse000053 3 37 45452500 Height bmse000053 3 38 25633662 Height bmse000053 3 39 14178086 Height bmse000053 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 9.338 bmse000053 3 2 1 9.161 bmse000053 3 3 1 9.149 bmse000053 3 4 1 8.833 bmse000053 3 5 1 8.817 bmse000053 3 6 1 8.379 bmse000053 3 7 1 8.210 bmse000053 3 8 1 8.195 bmse000053 3 9 1 8.182 bmse000053 3 10 1 8.018 bmse000053 3 11 1 6.101 bmse000053 3 12 1 6.091 bmse000053 3 13 1 5.998 bmse000053 3 14 1 5.987 bmse000053 3 15 1 4.778 bmse000053 3 16 1 4.767 bmse000053 3 17 1 4.756 bmse000053 3 18 1 4.560 bmse000053 3 19 1 4.535 bmse000053 3 20 1 4.526 bmse000053 3 21 1 4.516 bmse000053 3 22 1 4.514 bmse000053 3 23 1 4.504 bmse000053 3 24 1 4.493 bmse000053 3 25 1 4.457 bmse000053 3 26 1 4.451 bmse000053 3 27 1 4.448 bmse000053 3 28 1 4.441 bmse000053 3 29 1 4.398 bmse000053 3 30 1 4.381 bmse000053 3 31 1 4.373 bmse000053 3 32 1 4.298 bmse000053 3 33 1 4.292 bmse000053 3 34 1 4.275 bmse000053 3 35 1 4.269 bmse000053 3 36 1 4.250 bmse000053 3 37 1 4.243 bmse000053 3 38 1 4.233 bmse000053 3 39 1 4.217 bmse000053 3 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000053 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 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 bmse000053 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 bmse000053 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000053 4 2 bmse000053 4 3 bmse000053 4 4 bmse000053 4 5 bmse000053 4 6 bmse000053 4 7 bmse000053 4 8 bmse000053 4 9 bmse000053 4 10 bmse000053 4 11 bmse000053 4 12 bmse000053 4 13 bmse000053 4 14 bmse000053 4 15 bmse000053 4 16 bmse000053 4 17 bmse000053 4 18 bmse000053 4 19 bmse000053 4 20 bmse000053 4 21 bmse000053 4 22 bmse000053 4 23 bmse000053 4 24 bmse000053 4 25 bmse000053 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 167.801 bmse000053 4 2 1 157.772 bmse000053 4 3 1 155.328 bmse000053 4 4 1 151.382 bmse000053 4 5 1 148.433 bmse000053 4 6 1 145.053 bmse000053 4 7 1 142.647 bmse000053 4 8 1 142.304 bmse000053 4 9 1 136.298 bmse000053 4 10 1 131.331 bmse000053 4 11 1 120.806 bmse000053 4 12 1 102.740 bmse000053 4 13 1 89.704 bmse000053 4 14 1 89.633 bmse000053 4 15 1 89.392 bmse000053 4 16 1 86.542 bmse000053 4 17 1 86.471 bmse000053 4 18 1 80.331 bmse000053 4 19 1 76.703 bmse000053 4 20 1 73.278 bmse000053 4 21 1 73.112 bmse000053 4 22 1 68.197 bmse000053 4 23 1 68.155 bmse000053 4 24 1 67.668 bmse000053 4 25 1 67.627 bmse000053 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.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 1 167.801 1 1 1 1 C18 bmse000053 4 2 1 157.772 1 1 1 1 C17 bmse000053 4 3 1 155.328 1 1 1 1 C7 bmse000053 4 4 1 151.382 1 1 1 1 C19 bmse000053 4 5 1 148.433 1 1 1 1 C2 bmse000053 4 6 1 145.053 1 1 1 1 C3 bmse000053 4 7 1 142.647 1 1 1 1 C4 bmse000053 4 8 1 142.304 1 1 1 1 C8 bmse000053 4 9 1 136.298 1 1 1 1 C9 bmse000053 4 10 1 131.331 1 1 1 1 C1 bmse000053 4 11 1 120.806 1 1 1 1 C12 bmse000053 4 12 1 102.740 1 1 1 1 C20 bmse000053 4 13 1 89.704 1 1 1 1 C10 bmse000053 4 14 1 89.633 1 1 1 1 C10 bmse000053 4 15 1 89.392 1 1 1 1 C21 bmse000053 4 16 1 86.542 1 1 1 1 C11 bmse000053 4 17 1 86.471 1 1 1 1 C11 bmse000053 4 18 1 80.331 1 1 1 1 C15 bmse000053 4 19 1 76.703 1 1 1 1 C16 bmse000053 4 20 1 73.278 1 1 1 1 C13 bmse000053 4 21 1 73.112 1 1 1 1 C14 bmse000053 4 22 1 68.197 1 1 1 1 C6 bmse000053 4 23 1 68.155 1 1 1 1 C6 bmse000053 4 24 1 67.668 1 1 1 1 C5 bmse000053 4 25 1 67.627 1 1 1 1 C5 bmse000053 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000053 4 2 bmse000053 4 3 bmse000053 4 4 bmse000053 4 5 bmse000053 4 6 bmse000053 4 7 bmse000053 4 8 bmse000053 4 9 bmse000053 4 10 bmse000053 4 11 bmse000053 4 12 bmse000053 4 13 bmse000053 4 14 bmse000053 4 15 bmse000053 4 16 bmse000053 4 17 bmse000053 4 18 bmse000053 4 19 bmse000053 4 20 bmse000053 4 21 bmse000053 4 22 bmse000053 4 23 bmse000053 4 24 bmse000053 4 25 bmse000053 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 68084864 Height bmse000053 4 2 56516204 Height bmse000053 4 3 93162232 Height bmse000053 4 4 83033520 Height bmse000053 4 5 83972104 Height bmse000053 4 6 72714600 Height bmse000053 4 7 70615840 Height bmse000053 4 8 81063448 Height bmse000053 4 9 86212000 Height bmse000053 4 10 84101888 Height bmse000053 4 11 68316096 Height bmse000053 4 12 115828424 Height bmse000053 4 13 57948492 Height bmse000053 4 14 50886484 Height bmse000053 4 15 107408616 Height bmse000053 4 16 51296816 Height bmse000053 4 17 52640128 Height bmse000053 4 18 137957792 Height bmse000053 4 19 135875936 Height bmse000053 4 20 134168128 Height bmse000053 4 21 129302096 Height bmse000053 4 22 43172988 Height bmse000053 4 23 39980528 Height bmse000053 4 24 48023732 Height bmse000053 4 25 47515964 Height bmse000053 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 167.820 bmse000053 4 2 1 157.787 bmse000053 4 3 1 155.348 bmse000053 4 4 1 151.403 bmse000053 4 5 1 148.455 bmse000053 4 6 1 145.069 bmse000053 4 7 1 142.668 bmse000053 4 8 1 142.329 bmse000053 4 9 1 136.321 bmse000053 4 10 1 131.352 bmse000053 4 11 1 120.829 bmse000053 4 12 1 102.760 bmse000053 4 13 1 89.721 bmse000053 4 14 1 89.646 bmse000053 4 15 1 89.414 bmse000053 4 16 1 86.561 bmse000053 4 17 1 86.491 bmse000053 4 18 1 80.348 bmse000053 4 19 1 76.722 bmse000053 4 20 1 73.295 bmse000053 4 21 1 73.128 bmse000053 4 22 1 68.214 bmse000053 4 23 1 68.168 bmse000053 4 24 1 67.689 bmse000053 4 25 1 67.643 bmse000053 4 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000053 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 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 bmse000053 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 bmse000053 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000053 5 2 bmse000053 5 3 bmse000053 5 4 bmse000053 5 5 bmse000053 5 6 bmse000053 5 7 bmse000053 5 8 bmse000053 5 9 bmse000053 5 10 bmse000053 5 11 bmse000053 5 12 bmse000053 5 13 bmse000053 5 14 bmse000053 5 15 bmse000053 5 16 bmse000053 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 155.324 bmse000053 5 2 1 148.430 bmse000053 5 3 1 145.051 bmse000053 5 4 1 142.646 bmse000053 5 5 1 142.300 bmse000053 5 6 1 131.328 bmse000053 5 7 1 102.739 bmse000053 5 8 1 89.702 bmse000053 5 9 1 89.631 bmse000053 5 10 1 89.388 bmse000053 5 11 1 86.540 bmse000053 5 12 1 86.469 bmse000053 5 13 1 80.330 bmse000053 5 14 1 76.702 bmse000053 5 15 1 73.277 bmse000053 5 16 1 73.112 bmse000053 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.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 1 155.324 1 1 1 1 C7 bmse000053 5 2 1 148.430 1 1 1 1 C2 bmse000053 5 3 1 145.051 1 1 1 1 C3 bmse000053 5 4 1 142.646 1 1 1 1 C4 bmse000053 5 5 1 142.300 1 1 1 1 C8 bmse000053 5 6 1 131.328 1 1 1 1 C1 bmse000053 5 7 1 102.739 1 1 1 1 C20 bmse000053 5 8 1 89.702 1 1 1 1 C10 bmse000053 5 9 1 89.631 1 1 1 1 C10 bmse000053 5 10 1 89.388 1 1 1 1 C21 bmse000053 5 11 1 86.540 1 1 1 1 C11 bmse000053 5 12 1 86.469 1 1 1 1 C11 bmse000053 5 13 1 80.330 1 1 1 1 C15 bmse000053 5 14 1 76.702 1 1 1 1 C16 bmse000053 5 15 1 73.277 1 1 1 1 C13 bmse000053 5 16 1 73.112 1 1 1 1 C14 bmse000053 5 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000053 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 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 bmse000053 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 bmse000053 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000053 6 2 bmse000053 6 3 bmse000053 6 4 bmse000053 6 5 bmse000053 6 6 bmse000053 6 7 bmse000053 6 8 bmse000053 6 9 bmse000053 6 10 bmse000053 6 11 bmse000053 6 12 bmse000053 6 13 bmse000053 6 14 bmse000053 6 15 bmse000053 6 16 bmse000053 6 17 bmse000053 6 18 bmse000053 6 19 bmse000053 6 20 bmse000053 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 155.323 positive bmse000053 6 2 1 148.429 positive bmse000053 6 3 1 145.050 positive bmse000053 6 4 1 142.645 positive bmse000053 6 5 1 142.299 positive bmse000053 6 6 1 131.328 positive bmse000053 6 7 1 102.738 positive bmse000053 6 8 1 89.702 positive bmse000053 6 9 1 89.631 positive bmse000053 6 10 1 89.387 positive bmse000053 6 11 1 86.540 positive bmse000053 6 12 1 86.469 positive bmse000053 6 13 1 80.330 positive bmse000053 6 14 1 76.701 positive bmse000053 6 15 1 73.277 positive bmse000053 6 16 1 73.111 positive bmse000053 6 17 1 68.197 negative bmse000053 6 18 1 68.155 negative bmse000053 6 19 1 67.667 negative bmse000053 6 20 1 67.626 negative bmse000053 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.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 1 155.323 1 1 1 1 C7 bmse000053 6 2 1 148.429 1 1 1 1 C2 bmse000053 6 3 1 145.050 1 1 1 1 C3 bmse000053 6 4 1 142.645 1 1 1 1 C4 bmse000053 6 5 1 142.299 1 1 1 1 C8 bmse000053 6 6 1 131.328 1 1 1 1 C1 bmse000053 6 7 1 102.738 1 1 1 1 C20 bmse000053 6 8 1 89.702 1 1 1 1 C10 bmse000053 6 9 1 89.631 1 1 1 1 C10 bmse000053 6 10 1 89.387 1 1 1 1 C21 bmse000053 6 11 1 86.540 1 1 1 1 C11 bmse000053 6 12 1 86.469 1 1 1 1 C11 bmse000053 6 13 1 80.330 1 1 1 1 C15 bmse000053 6 14 1 76.701 1 1 1 1 C16 bmse000053 6 15 1 73.277 1 1 1 1 C13 bmse000053 6 16 1 73.111 1 1 1 1 C14 bmse000053 6 17 1 68.197 1 1 1 1 C6 bmse000053 6 18 1 68.155 1 1 1 1 C6 bmse000053 6 19 1 67.667 1 1 1 1 C5 bmse000053 6 20 1 67.626 1 1 1 1 C5 bmse000053 6 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000053 _Spectral_peak_list.ID 7 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 8 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 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 bmse000053 7 2 C 13 'Full C' 18854.426945718 bmse000053 7 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000053 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000053 7 2 bmse000053 7 3 bmse000053 7 4 bmse000053 7 5 bmse000053 7 6 bmse000053 7 7 bmse000053 7 8 bmse000053 7 9 bmse000053 7 10 bmse000053 7 11 bmse000053 7 12 bmse000053 7 13 bmse000053 7 14 bmse000053 7 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 9.166 1JCH bmse000053 7 1 2 145.000 1JCH bmse000053 7 2 1 9.340 1JCH bmse000053 7 2 2 142.595 1JCH bmse000053 7 3 1 8.373 1JCH bmse000053 7 3 2 142.267 1JCH bmse000053 7 4 1 8.203 1JCH bmse000053 7 4 2 131.214 1JCH bmse000053 7 5 1 6.096 1JCH bmse000053 7 5 2 102.706 1JCH bmse000053 7 6 1 5.995 1JCH bmse000053 7 6 2 89.342 1JCH bmse000053 7 7 1 4.567 1JCH bmse000053 7 7 2 89.687 1JCH bmse000053 7 8 1 4.401 1JCH bmse000053 7 8 2 86.457 1JCH bmse000053 7 9 1 4.503 1JCH bmse000053 7 9 2 80.370 1JCH bmse000053 7 10 1 4.776 1JCH bmse000053 7 10 2 76.644 1JCH bmse000053 7 11 1 4.450 1JCH bmse000053 7 11 2 73.254 1JCH bmse000053 7 12 1 4.529 1JCH bmse000053 7 12 2 73.089 1JCH bmse000053 7 13 1 4.275 1JCH bmse000053 7 13 2 68.022 1JCH bmse000053 7 14 1 4.392 1JCH bmse000053 7 14 2 67.619 1JCH bmse000053 7 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.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 9.166 1 1 1 1 H47 bmse000053 7 1 2 145.000 1 1 1 1 C3 bmse000053 7 2 1 9.340 1 1 1 1 H48 bmse000053 7 2 2 142.595 1 1 1 1 C4 bmse000053 7 3 1 8.373 1 1 1 1 H54 bmse000053 7 3 2 142.267 1 1 1 1 C8 bmse000053 7 4 1 8.203 1 1 1 1 H45 bmse000053 7 4 2 131.214 1 1 1 1 C1 bmse000053 7 5 1 6.096 1 1 1 1 H61 bmse000053 7 5 2 102.706 1 1 1 1 C20 bmse000053 7 6 1 5.995 1 1 1 1 H62 bmse000053 7 6 2 89.342 1 1 1 1 C21 bmse000053 7 7 1 4.567 1 1 1 1 H55 bmse000053 7 7 2 89.687 1 1 1 1 C10 bmse000053 7 8 1 4.401 1 1 1 1 H56 bmse000053 7 8 2 86.457 1 1 1 1 C11 bmse000053 7 9 1 4.503 1 1 1 1 H59 bmse000053 7 9 2 80.370 1 1 1 1 C15 bmse000053 7 10 1 4.776 1 1 1 1 H60 bmse000053 7 10 2 76.644 1 1 1 1 C16 bmse000053 7 11 1 4.450 1 1 1 1 H57 bmse000053 7 11 2 73.254 1 1 1 1 C13 bmse000053 7 12 1 4.529 1 1 1 1 H58 bmse000053 7 12 2 73.089 1 1 1 1 C14 bmse000053 7 13 1 4.275 1 1 1 1 H51 bmse000053 7 13 1 4.275 1 1 1 1 H52 bmse000053 7 13 2 68.022 1 1 1 1 C6 bmse000053 7 14 1 4.392 1 1 1 1 H49 bmse000053 7 14 1 4.392 1 1 1 1 H50 bmse000053 7 14 2 67.619 1 1 1 1 C5 bmse000053 7 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000053 _Spectral_peak_list.ID 8 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 9 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 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 bmse000053 8 2 C 13 'Full C' 29664.5950108848 bmse000053 8 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000053 8 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000053 8 2 bmse000053 8 3 bmse000053 8 4 bmse000053 8 5 bmse000053 8 6 bmse000053 8 7 bmse000053 8 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 9.337 LR bmse000053 8 1 2 102.732 LR bmse000053 8 2 1 9.341 LR bmse000053 8 2 2 136.195 LR bmse000053 8 3 1 9.329 LR bmse000053 8 3 2 144.729 LR bmse000053 8 4 1 9.339 LR bmse000053 8 4 2 148.345 LR bmse000053 8 5 1 9.340 LR bmse000053 8 5 2 167.707 LR bmse000053 8 6 1 7.996 LR bmse000053 8 6 2 157.623 LR bmse000053 8 7 1 7.996 LR bmse000053 8 7 2 151.198 LR bmse000053 8 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.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 9.337 1 1 1 1 H48 bmse000053 8 1 2 102.732 1 1 1 1 C20 bmse000053 8 2 1 9.341 1 1 1 1 H48 bmse000053 8 2 2 136.195 1 1 1 1 C9 bmse000053 8 3 1 9.329 1 1 1 1 H48 bmse000053 8 3 2 144.729 1 1 1 1 C3 bmse000053 8 4 1 9.339 1 1 1 1 H48 bmse000053 8 4 2 148.345 1 1 1 1 C2 bmse000053 8 5 1 9.340 1 1 1 1 H48 bmse000053 8 5 2 167.707 1 1 1 1 C18 bmse000053 8 6 1 7.996 1 1 1 1 H53 bmse000053 8 6 2 157.623 1 1 1 1 C17 bmse000053 8 7 1 7.996 1 1 1 1 H53 bmse000053 8 7 2 151.198 1 1 1 1 C19 bmse000053 8 stop_ save_ save_spectral_peak_COSY _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_COSY _Spectral_peak_list.Entry_ID bmse000053 _Spectral_peak_list.ID 9 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 10 _Spectral_peak_list.Experiment_name '2D [1H,1H]-COSY' _Spectral_peak_list.Number_of_spectral_dimensions 2 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 bmse000053 9 2 H 1 'Full H' 6493.50194331569 bmse000053 9 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000053 9 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000053 9 2 bmse000053 9 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.993 bmse000053 9 1 2 4.772 bmse000053 9 2 1 4.525 bmse000053 9 2 2 4.772 bmse000053 9 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.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 5.993 1 1 1 1 H62 bmse000053 9 1 2 4.772 1 1 1 1 H60 bmse000053 9 2 1 4.525 1 1 1 1 H58 bmse000053 9 2 2 4.772 1 1 1 1 H60 bmse000053 9 stop_ save_