data_bmse000004 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000004 _Entry.Title ADP _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2013-02-27 _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/BMSE000004 _Entry.BMRB_internal_directory_name ADP 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. ? bmse000004 2 Mark Anderson M. E. bmse000004 3 John Markley J. L. bmse000004 4 Melanie Ulrich M. E. bmse000004 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 bmse000004 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000004 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000004 '1H chemical shifts' 8 bmse000004 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 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000004 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000004 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000004 4 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000004 5 . . 2008-03-27 2006-02-23 update BMRB 'Removed bad HH-TOCSY data' bmse000004 6 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000004 7 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000004 8 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000004 9 . . 2010-07-22 2006-02-23 update BMRB 'Removed bad 13C data and spectra' bmse000004 10 . . 2010-10-08 2006-02-23 update BMRB 'Removed empty loops for database compliance' bmse000004 11 . . 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000004 12 . . 2010-11-15 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000004 13 . . 2010-11-15 2006-02-23 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000004 14 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000004 15 . . 2011-01-28 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000004 16 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000004 17 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000004 18 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000004 19 . . 2011-05-18 2006-02-23 update BMRB 'Removed previous peak lists' bmse000004 20 . . 2011-05-18 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000004 21 . . 2011-05-20 2006-02-23 update BMRB 'Removed previous peak lists' bmse000004 22 . . 2011-05-20 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000004 23 . . 2011-07-14 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000004 24 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000004 25 . . 2011-09-14 2006-02-23 update BMRB 'Removed previous peak lists' bmse000004 26 . . 2011-09-14 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000004 27 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000004 28 . . 2012-01-12 2006-02-23 update BMRB 'removed existing spectral peaks' bmse000004 29 . . 2012-01-12 2006-02-23 update BMRB 'Updating or adding transitions and assignments - again' bmse000004 30 . . 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000004 31 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164858 to database loop' bmse000004 32 . . 2012-09-17 2006-02-23 update BMRB 'Fixed bad reference concentrations' bmse000004 33 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000004 34 . . 2013-02-27 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000004 35 . . 2013-02-27 2006-02-23 update BMRB 'Adding transitions for alternative pH' bmse000004 36 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000004 37 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000004 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000004 _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. bmse000004 1 2 T. Barrett T. ? bmse000004 1 3 D. Benson D. A. bmse000004 1 4 S. Bryant S. H. bmse000004 1 5 K. Canese K. ? bmse000004 1 6 V. Chetvenin V. ? bmse000004 1 7 D. Church D. M. bmse000004 1 8 M. DiCuccio M. ? bmse000004 1 9 R. Edgar R. ? bmse000004 1 10 S. Federhen S. ? bmse000004 1 11 L. Geer L. Y. bmse000004 1 12 W. Helmberg W. ? bmse000004 1 13 Y. Kapustin Y. ? bmse000004 1 14 D. Kenton D. L. bmse000004 1 15 O. Khovayko O. ? bmse000004 1 16 D. Lipman D. J. bmse000004 1 17 T. Madden T. L. bmse000004 1 18 D. Maglott D. R. bmse000004 1 19 J. Ostell J. ? bmse000004 1 20 K. Pruitt K. D. bmse000004 1 21 G. Schuler G. D. bmse000004 1 22 L. Schriml L. M. bmse000004 1 23 E. Sequeira E. ? bmse000004 1 24 S. Sherry S. T. bmse000004 1 25 K. Sirotkin K. ? bmse000004 1 26 A. Souvorov A. ? bmse000004 1 27 G. Starchenko G. ? bmse000004 1 28 T. Suzek T. O. bmse000004 1 29 R. Tatusov R. ? bmse000004 1 30 T. Tatusova T. A. bmse000004 1 31 L. Bagner L. ? bmse000004 1 32 E. Yaschenko E. ? bmse000004 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000004 _Assembly.ID 1 _Assembly.Name ADP _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 ADP 1 $ADP yes native no no bmse000004 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ADP _Entity.Sf_category entity _Entity.Sf_framecode ADP _Entity.Entry_ID bmse000004 _Entity.ID 1 _Entity.Name ADP _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 bmse000004 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 bmse000004 _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 $ADP n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000004 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 bmse000004 _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 $ADP 'chemical synthesis' bmse000004 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 bmse000004 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name ADP _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H15 N5 O10 P2' _Chem_comp.Formula_weight 427.2011220000 _Chem_comp.Formula_mono_iso_wt_nat 427.029414749 _Chem_comp.Formula_mono_iso_wt_13C 437.062963127 _Chem_comp.Formula_mono_iso_wt_15N 432.014589215 _Chem_comp.Formula_mono_iso_wt_13C_15N 442.0481375925 _Chem_comp.Image_file_name bmse000004.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000004.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 Adenosindiphosphorsaeure synonym bmse000004 1 ADP synonym bmse000004 1 "Adenosine 5'-pyrophosphate" synonym bmse000004 1 Adenosine-5'-diphosphat synonym bmse000004 1 'Adenosine diphosphate' synonym bmse000004 1 "Adenosine 5'-diphosphoric acid" synonym bmse000004 1 Adenosine-5'-diphosphate synonym bmse000004 1 'Adenosine diphosphoric acid' synonym bmse000004 1 'ADP (nucleotide)' synonym bmse000004 1 Ado-5'-P-P synonym bmse000004 1 "Adenosine 5'-(trihydrogen diphosphate)" synonym bmse000004 1 "Adenosine 5'-diphosphate" synonym bmse000004 1 'Adenosine pyrophosphate' synonym bmse000004 1 "Adenosine 5'-pyrophosphoric acid" synonym bmse000004 1 "5'-Adenylphosphoric acid" synonym bmse000004 1 5'-Adp synonym bmse000004 1 "ADENOSINE, 5'-(TRIHYDROGEN PYROPHOSPHATE)" synonym bmse000004 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/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; INCHI na na bmse000004 1 InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHI ALATIS 3.003 bmse000004 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-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC bmse000004 1 ; [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_TRADITIONAL bmse000004 1 ; [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_CAS bmse000004 1 ; [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_OPENEYE bmse000004 1 ; [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_SYSTEMATIC bmse000004 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O bmse000004 1 canonical C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O bmse000004 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 C2 C 2.0000 -1.0551 1 bmse000004 1 C3 C 5.2619 -1.5551 2 bmse000004 1 C1 C 6.7523 2.0939 3 bmse000004 1 C5 C 3.7321 -2.0551 4 bmse000004 1 C8 C 2.8660 -2.5551 5 bmse000004 1 C9 C 3.7321 -1.0551 6 bmse000004 1 C4 C 5.9423 1.5075 7 bmse000004 1 C6 C 4.9917 1.8182 8 bmse000004 1 C7 C 4.4025 1.0102 9 bmse000004 1 C10 C 4.9889 0.2002 10 bmse000004 1 N11 N 2.8660 -3.5551 11 bmse000004 1 N12 N 2.0000 -2.0551 12 bmse000004 1 N13 N 2.8660 -0.5551 13 bmse000004 1 N14 N 4.6783 -2.3598 14 bmse000004 1 N15 N 4.6783 -0.7504 15 bmse000004 1 O16 O 4.6844 2.7698 16 bmse000004 1 O17 O 3.4025 1.0119 17 bmse000004 1 O18 O 11.1109 2.0417 18 bmse000004 1 O19 O 10.6063 3.3629 19 bmse000004 1 O21 O 9.0615 1.4619 20 bmse000004 1 O20 O 9.7897 1.5372 21 bmse000004 1 O22 O 7.8888 3.0820 22 bmse000004 1 O24 O 5.9405 0.5075 23 bmse000004 1 O23 O 7.6651 1.6856 24 bmse000004 1 O25 O 9.2852 2.8584 25 bmse000004 1 P26 P 10.1980 2.4500 26 bmse000004 1 P27 P 8.4752 2.2720 27 bmse000004 1 H30 H 1.4631 -0.7451 28 bmse000004 1 H31 H 5.8819 -1.5551 29 bmse000004 1 H28 H 7.0999 2.6073 30 bmse000004 1 H29 H 6.3070 2.5254 31 bmse000004 1 H32 H 6.4942 1.2251 32 bmse000004 1 H33 H 5.4309 2.2558 33 bmse000004 1 H34 H 4.1220 1.5631 34 bmse000004 1 H35 H 5.4266 -0.2390 35 bmse000004 1 H36 H 2.3291 -3.8651 36 bmse000004 1 H37 H 3.4030 -3.8651 37 bmse000004 1 H38 H 5.1000 3.2298 38 bmse000004 1 H39 H 3.0935 1.5494 39 bmse000004 1 H40 H 11.6131 2.4053 40 bmse000004 1 H41 H 10.2428 3.8651 41 bmse000004 1 H42 H 8.8084 0.8960 42 bmse000004 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C2 C1 BMRB bmse000004 1 C3 C2 BMRB bmse000004 1 C1 C3 BMRB bmse000004 1 C5 C4 BMRB bmse000004 1 C8 C5 BMRB bmse000004 1 C9 C6 BMRB bmse000004 1 C4 C7 BMRB bmse000004 1 C6 C8 BMRB bmse000004 1 C7 C9 BMRB bmse000004 1 C10 C10 BMRB bmse000004 1 N11 N11 BMRB bmse000004 1 N12 N12 BMRB bmse000004 1 N13 N13 BMRB bmse000004 1 N14 N14 BMRB bmse000004 1 N15 N15 BMRB bmse000004 1 O16 O16 BMRB bmse000004 1 O17 O17 BMRB bmse000004 1 O18 O18 BMRB bmse000004 1 O19 O19 BMRB bmse000004 1 O21 O20 BMRB bmse000004 1 O20 O21 BMRB bmse000004 1 O22 O22 BMRB bmse000004 1 O24 O23 BMRB bmse000004 1 O23 O24 BMRB bmse000004 1 O25 O25 BMRB bmse000004 1 P26 P26 BMRB bmse000004 1 P27 P27 BMRB bmse000004 1 H30 H28 BMRB bmse000004 1 H31 H29 BMRB bmse000004 1 H28 H30 BMRB bmse000004 1 H29 H31 BMRB bmse000004 1 H32 H32 BMRB bmse000004 1 H33 H33 BMRB bmse000004 1 H34 H34 BMRB bmse000004 1 H35 H35 BMRB bmse000004 1 H36 H36 BMRB bmse000004 1 H37 H37 BMRB bmse000004 1 H38 H38 BMRB bmse000004 1 H39 H39 BMRB bmse000004 1 H40 H40 BMRB bmse000004 1 H41 H41 BMRB bmse000004 1 H42 H42 BMRB bmse000004 1 C2 C2 ALATIS bmse000004 1 C3 C3 ALATIS bmse000004 1 C1 C1 ALATIS bmse000004 1 C5 C5 ALATIS bmse000004 1 C8 C8 ALATIS bmse000004 1 C9 C9 ALATIS bmse000004 1 C4 C4 ALATIS bmse000004 1 C6 C6 ALATIS bmse000004 1 C7 C7 ALATIS bmse000004 1 C10 C10 ALATIS bmse000004 1 N11 N11 ALATIS bmse000004 1 N12 N12 ALATIS bmse000004 1 N13 N13 ALATIS bmse000004 1 N14 N14 ALATIS bmse000004 1 N15 N15 ALATIS bmse000004 1 O16 O16 ALATIS bmse000004 1 O17 O17 ALATIS bmse000004 1 O18 O18 ALATIS bmse000004 1 O19 O19 ALATIS bmse000004 1 O21 O21 ALATIS bmse000004 1 O20 O20 ALATIS bmse000004 1 O22 O22 ALATIS bmse000004 1 O24 O24 ALATIS bmse000004 1 O23 O23 ALATIS bmse000004 1 O25 O25 ALATIS bmse000004 1 P26 P26 ALATIS bmse000004 1 P27 P27 ALATIS bmse000004 1 H30 H30 ALATIS bmse000004 1 H31 H31 ALATIS bmse000004 1 H28 H28 ALATIS bmse000004 1 H29 H29 ALATIS bmse000004 1 H32 H32 ALATIS bmse000004 1 H33 H33 ALATIS bmse000004 1 H34 H34 ALATIS bmse000004 1 H35 H35 ALATIS bmse000004 1 H36 H36 ALATIS bmse000004 1 H37 H37 ALATIS bmse000004 1 H38 H38 ALATIS bmse000004 1 H39 H39 ALATIS bmse000004 1 H40 H40 ALATIS bmse000004 1 H41 H41 ALATIS bmse000004 1 H42 H42 ALATIS bmse000004 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 C2 N12 bmse000004 1 2 covalent SING C2 N13 bmse000004 1 3 covalent SING C2 H30 bmse000004 1 4 covalent DOUB C3 N14 bmse000004 1 5 covalent SING C3 N15 bmse000004 1 6 covalent SING C3 H31 bmse000004 1 7 covalent SING C4 C1 bmse000004 1 8 covalent SING C1 O23 bmse000004 1 9 covalent SING C1 H28 bmse000004 1 10 covalent SING C1 H29 bmse000004 1 11 covalent DOUB C5 C8 bmse000004 1 12 covalent SING C5 C9 bmse000004 1 13 covalent SING C5 N14 bmse000004 1 14 covalent SING C8 N11 bmse000004 1 15 covalent SING C8 N12 bmse000004 1 16 covalent DOUB C9 N13 bmse000004 1 17 covalent SING C9 N15 bmse000004 1 18 covalent SING C4 C6 bmse000004 1 19 covalent SING C4 O24 bmse000004 1 20 covalent SING C4 H32 bmse000004 1 21 covalent SING C6 C7 bmse000004 1 22 covalent SING C6 O16 bmse000004 1 23 covalent SING C6 H33 bmse000004 1 24 covalent SING C7 C10 bmse000004 1 25 covalent SING C7 O17 bmse000004 1 26 covalent SING C7 H34 bmse000004 1 27 covalent SING C10 N15 bmse000004 1 28 covalent SING C10 O24 bmse000004 1 29 covalent SING C10 H35 bmse000004 1 30 covalent SING N11 H36 bmse000004 1 31 covalent SING N11 H37 bmse000004 1 32 covalent SING O16 H38 bmse000004 1 33 covalent SING O17 H39 bmse000004 1 34 covalent SING O18 P26 bmse000004 1 35 covalent SING O18 H40 bmse000004 1 36 covalent SING O19 P26 bmse000004 1 37 covalent SING O19 H41 bmse000004 1 38 covalent SING O21 P27 bmse000004 1 39 covalent SING O21 H42 bmse000004 1 40 covalent DOUB O20 P26 bmse000004 1 41 covalent DOUB O22 P27 bmse000004 1 42 covalent SING O23 P27 bmse000004 1 43 covalent SING O25 P26 bmse000004 1 44 covalent SING O25 P27 bmse000004 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 85164858 sid ADP 'matching entry' bmse000004 1 no PubChem 148877 sid ADP 'matching entry' bmse000004 1 no PubChem 6022 cid ADP 'matching entry' bmse000004 1 no PubChem 3310 sid ADP 'matching entry' bmse000004 1 no KEGG C00008 'compound ID' ADP 'matching entry' bmse000004 1 no 'CAS Registry' 58-64-0 'registry number' ADP 'matching entry' bmse000004 1 no 'CAS Registry' 84412-16-8 'registry number' ADP 'matching entry' bmse000004 1 no CHEBI 16761 ? ADP 'matching entry' bmse000004 1 no 'Beilstein Handbook Reference' 4-26-00-03629 ? ADP 'matching entry' bmse000004 1 no EINECS 200-392-5 ? ADP 'matching entry' bmse000004 1 no PDB ADP 'Chemical Component' ADP 'matching entry' bmse000004 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 bmse000004 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000004 _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 ADP 'natural abundance' 1 $ADP Solute 100 mM sigma 'Adenosine 5?-diphosphate sodium salt' bmse000004 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000004 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000004 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000004 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000004 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000004 _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 ADP 'natural abundance' 1 $ADP Solute 0.5 mM sigma "Adenosine 5'-diphosphate sodium salt" bmse000004 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000004 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000004 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000004 2 5 DSS ? ? ? Reference 0.0005 % ? ? bmse000004 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000004 _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 ADP 'natural abundance' 1 $ADP Solute 2.0 mM sigma "Adenosine 5'-diphosphate sodium salt" bmse000004 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000004 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000004 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000004 3 5 DSS ? ? ? Reference 0.002 % ? ? bmse000004 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 bmse000004 _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 bmse000004 1 temperature 298 K bmse000004 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 bmse000004 _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 4.64 pH bmse000004 2 temperature 298 K bmse000004 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000004 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000004 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000004 1 Processing bmse000004 1 'Data analysis' bmse000004 1 'Peak picking' bmse000004 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 bmse000004 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000004 _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 bmse000004 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000004 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000004 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000004 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000004 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000004 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000004 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000004 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000004 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000004 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000004 1 12 '1D 1H, 0.5 mM' yes 2 $sample_2 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000004 1 13 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000004 1 14 '1D 1H' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000004 1 15 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000004 1 16 '1D 13C' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000004 1 17 '1D DEPT90' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000004 1 18 '1D DEPT135' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000004 1 19 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000004 1 20 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000004 1 21 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000004 1 22 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000004 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' bmse000004 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000004 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000004 1 1 02.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000004 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000004 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000004 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000004 1 2 02.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000004 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000004 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000004 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000004 1 3 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000004 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000004 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000004 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000004 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000004 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000004 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000004 1 5 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000004 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000004 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000004 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000004 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000004 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000004 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000004 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000004 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000004 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000004 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000004 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000004 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000004 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000004 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000004 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000004 1 11 9 text/directory nmr/set01/ 'NMR experiment directory' bmse000004 1 12 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000004 1 12 00.png image/png nmr/set04/spectra/1H 'Spectral image' bmse000004 1 12 01.png image/png nmr/set04/spectra/1H 'Spectral image' bmse000004 1 12 02.png image/png nmr/set04/spectra/1H 'Spectral image' bmse000004 1 13 1 text/directory nmr/set05/ 'NMR experiment directory' bmse000004 1 13 00.png image/png nmr/set05/spectra/1H 'Spectral image' bmse000004 1 13 01.png image/png nmr/set05/spectra/1H 'Spectral image' bmse000004 1 13 02.png image/png nmr/set05/spectra/1H 'Spectral image' bmse000004 1 14 1 text/directory nmr/set06/ 'NMR experiment directory' bmse000004 1 14 00.png image/png nmr/set06/spectra/1H 'Spectral image' bmse000004 1 14 01.png image/png nmr/set06/spectra/1H 'Spectral image' bmse000004 1 14 02.png image/png nmr/set06/spectra/1H 'Spectral image' bmse000004 1 15 2 text/directory nmr/set06/ 'NMR experiment directory' bmse000004 1 15 00.png image/png nmr/set06/spectra/HH_TOCSY 'Spectral image' bmse000004 1 15 01.png image/png nmr/set06/spectra/HH_TOCSY 'Spectral image' bmse000004 1 16 3 text/directory nmr/set06/ 'NMR experiment directory' bmse000004 1 16 00.png image/png nmr/set06/spectra/13C 'Spectral image' bmse000004 1 16 01.png image/png nmr/set06/spectra/13C 'Spectral image' bmse000004 1 16 02.png image/png nmr/set06/spectra/13C 'Spectral image' bmse000004 1 17 4 text/directory nmr/set06/ 'NMR experiment directory' bmse000004 1 17 00.png image/png nmr/set06/spectra/DEPT_90 'Spectral image' bmse000004 1 17 01.png image/png nmr/set06/spectra/DEPT_90 'Spectral image' bmse000004 1 18 5 text/directory nmr/set06/ 'NMR experiment directory' bmse000004 1 18 00.png image/png nmr/set06/spectra/DEPT_135 'Spectral image' bmse000004 1 18 01.png image/png nmr/set06/spectra/DEPT_135 'Spectral image' bmse000004 1 19 6 text/directory nmr/set06/ 'NMR experiment directory' bmse000004 1 19 00.png image/png nmr/set06/spectra/1H_13C_HSQC 'Spectral image' bmse000004 1 19 01.png image/png nmr/set06/spectra/1H_13C_HSQC 'Spectral image' bmse000004 1 20 7 text/directory nmr/set06/ 'NMR experiment directory' bmse000004 1 20 00.png image/png nmr/set06/spectra/1H_13C_HMBC 'Spectral image' bmse000004 1 20 01.png image/png nmr/set06/spectra/1H_13C_HMBC 'Spectral image' bmse000004 1 20 02.png image/png nmr/set06/spectra/1H_13C_HMBC 'Spectral image' bmse000004 1 20 03.png image/png nmr/set06/spectra/1H_13C_HMBC 'Spectral image' bmse000004 1 21 8 text/directory nmr/set06/ 'NMR experiment directory' bmse000004 1 21 00.png image/png nmr/set06/spectra/HH_COSY 'Spectral image' bmse000004 1 21 01.png image/png nmr/set06/spectra/HH_COSY 'Spectral image' bmse000004 1 22 9 text/directory nmr/set06/ 'NMR experiment directory' bmse000004 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 bmse000004 _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 bmse000004 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000004 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 bmse000004 _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 bmse000004 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000004 1 3 '1D 1H' 1 $sample_1 bmse000004 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000004 1 5 '1D 13C' 1 $sample_1 bmse000004 1 6 '1D DEPT90' 1 $sample_1 bmse000004 1 7 '1D DEPT135' 1 $sample_1 bmse000004 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000004 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000004 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000004 1 11 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000004 1 12 '1D 1H, 0.5 mM' 1 $sample_1 bmse000004 1 13 '1D 1H, 2.0 mM' 1 $sample_1 bmse000004 1 14 '1D 1H' 1 $sample_1 bmse000004 1 15 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000004 1 16 '1D 13C' 1 $sample_1 bmse000004 1 17 '1D DEPT90' 1 $sample_1 bmse000004 1 18 '1D DEPT135' 1 $sample_1 bmse000004 1 19 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000004 1 20 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000004 1 21 '2D [1H,1H]-COSY' 1 $sample_1 bmse000004 1 22 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000004 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 bmse000004 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 C2 C 13 152.561 1 C1 bmse000004 1 2 1 1 1 C3 C 13 143.325 1 C2 bmse000004 1 3 1 1 1 C1 C 13 67.451 1 C3 bmse000004 1 4 1 1 1 C5 C 13 120.905 1 C4 bmse000004 1 5 1 1 1 C8 C 13 155.905 1 C5 bmse000004 1 6 1 1 1 C9 C 13 151.138 1 C6 bmse000004 1 7 1 1 1 C4 C 13 86.688 1 C7 bmse000004 1 8 1 1 1 C6 C 13 73.036 1 C8 bmse000004 1 9 1 1 1 C7 C 13 77.32 1 C9 bmse000004 1 10 1 1 1 C10 C 13 90.075 1 C10 bmse000004 1 11 1 1 1 H30 H 1 8.187 1 H28 bmse000004 1 12 1 1 1 H31 H 1 8.475 1 H29 bmse000004 1 13 1 1 1 H28 H 1 4.217 1 H30 bmse000004 1 14 1 1 1 H29 H 1 4.217 1 H31 bmse000004 1 15 1 1 1 H32 H 1 4.41 1 H32 bmse000004 1 16 1 1 1 H33 H 1 4.533 1 H33 bmse000004 1 17 1 1 1 H34 H 1 4.718 1 H34 bmse000004 1 18 1 1 1 H35 H 1 6.082 1 H35 bmse000004 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 bmse000004 _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 bmse000004 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 bmse000004 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000004 1 2 bmse000004 1 3 bmse000004 1 4 bmse000004 1 5 bmse000004 1 6 bmse000004 1 7 bmse000004 1 8 bmse000004 1 9 bmse000004 1 10 bmse000004 1 11 bmse000004 1 12 bmse000004 1 13 bmse000004 1 14 bmse000004 1 15 bmse000004 1 16 bmse000004 1 17 bmse000004 1 18 bmse000004 1 19 bmse000004 1 20 bmse000004 1 21 bmse000004 1 22 bmse000004 1 23 bmse000004 1 24 bmse000004 1 25 bmse000004 1 26 bmse000004 1 27 bmse000004 1 28 bmse000004 1 29 bmse000004 1 30 bmse000004 1 31 bmse000004 1 32 bmse000004 1 33 bmse000004 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 0.41 Height bmse000004 1 2 0.63 Height bmse000004 1 3 0.74 Height bmse000004 1 4 0.39 Height bmse000004 1 5 0.43 Height bmse000004 1 6 0.21 Height bmse000004 1 7 0.04 Height bmse000004 1 8 0.10 Height bmse000004 1 9 0.06 Height bmse000004 1 10 0.16 Height bmse000004 1 11 0.26 Height bmse000004 1 12 0.15 Height bmse000004 1 13 0.09 Height bmse000004 1 14 0.12 Height bmse000004 1 15 0.10 Height bmse000004 1 16 0.22 Height bmse000004 1 17 0.21 Height bmse000004 1 18 0.06 Height bmse000004 1 19 0.06 Height bmse000004 1 20 0.06 Height bmse000004 1 21 0.12 Height bmse000004 1 22 0.11 Height bmse000004 1 23 0.12 Height bmse000004 1 24 0.11 Height bmse000004 1 25 0.12 Height bmse000004 1 26 0.17 Height bmse000004 1 27 0.12 Height bmse000004 1 28 0.07 Height bmse000004 1 29 0.08 Height bmse000004 1 30 0.06 Height bmse000004 1 31 0.19 Height bmse000004 1 32 0.27 Height bmse000004 1 33 0.19 Height bmse000004 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 8.6103 bmse000004 1 2 1 8.5364 bmse000004 1 3 1 8.2552 bmse000004 1 4 1 6.1468 bmse000004 1 5 1 6.1363 bmse000004 1 6 1 6.1280 bmse000004 1 7 1 4.7674 bmse000004 1 8 1 4.7566 bmse000004 1 9 1 4.7466 bmse000004 1 10 1 4.6240 bmse000004 1 11 1 4.6148 bmse000004 1 12 1 4.6055 bmse000004 1 13 1 4.5106 bmse000004 1 14 1 4.5039 bmse000004 1 15 1 4.4938 bmse000004 1 16 1 4.3716 bmse000004 1 17 1 4.3672 bmse000004 1 18 1 4.2765 bmse000004 1 19 1 4.2713 bmse000004 1 20 1 4.2637 bmse000004 1 21 1 4.2533 bmse000004 1 22 1 4.2476 bmse000004 1 23 1 4.2402 bmse000004 1 24 1 4.2349 bmse000004 1 25 1 4.2044 bmse000004 1 26 1 4.1964 bmse000004 1 27 1 4.1900 bmse000004 1 28 1 4.1807 bmse000004 1 29 1 4.1730 bmse000004 1 30 1 4.1665 bmse000004 1 31 1 4.0071 bmse000004 1 32 1 3.9987 bmse000004 1 33 1 3.9919 bmse000004 1 stop_ save_ save_spectral_peak_1Hp5_pH4.64 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5_pH4.64 _Spectral_peak_list.Entry_ID bmse000004 _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 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 bmse000004 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 bmse000004 10 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000004 10 2 bmse000004 10 3 bmse000004 10 4 bmse000004 10 5 bmse000004 10 6 bmse000004 10 7 bmse000004 10 8 bmse000004 10 9 bmse000004 10 10 bmse000004 10 11 bmse000004 10 12 bmse000004 10 13 bmse000004 10 14 bmse000004 10 15 bmse000004 10 16 bmse000004 10 17 bmse000004 10 18 bmse000004 10 19 bmse000004 10 20 bmse000004 10 21 bmse000004 10 22 bmse000004 10 23 bmse000004 10 24 bmse000004 10 25 bmse000004 10 26 bmse000004 10 27 bmse000004 10 28 bmse000004 10 29 bmse000004 10 30 bmse000004 10 31 bmse000004 10 32 bmse000004 10 33 bmse000004 10 34 bmse000004 10 35 bmse000004 10 36 bmse000004 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 3.28 Height bmse000004 10 2 5.18 Height bmse000004 10 3 4.72 Height bmse000004 10 4 2.69 Height bmse000004 10 5 2.84 Height bmse000004 10 6 0.16 Height bmse000004 10 7 0.10 Height bmse000004 10 8 0.57 Height bmse000004 10 9 0.27 Height bmse000004 10 10 1.12 Height bmse000004 10 11 1.74 Height bmse000004 10 12 1.05 Height bmse000004 10 13 0.69 Height bmse000004 10 14 0.85 Height bmse000004 10 15 0.79 Height bmse000004 10 16 0.75 Height bmse000004 10 17 1.50 Height bmse000004 10 18 1.43 Height bmse000004 10 19 1.14 Height bmse000004 10 20 0.71 Height bmse000004 10 21 0.42 Height bmse000004 10 22 0.44 Height bmse000004 10 23 0.46 Height bmse000004 10 24 0.85 Height bmse000004 10 25 0.79 Height bmse000004 10 26 0.87 Height bmse000004 10 27 0.74 Height bmse000004 10 28 0.84 Height bmse000004 10 29 1.14 Height bmse000004 10 30 0.85 Height bmse000004 10 31 0.53 Height bmse000004 10 32 0.61 Height bmse000004 10 33 0.40 Height bmse000004 10 34 1.40 Height bmse000004 10 35 1.81 Height bmse000004 10 36 1.39 Height bmse000004 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 8.6118 bmse000004 10 2 1 8.5372 bmse000004 10 3 1 8.2552 bmse000004 10 4 1 6.1469 bmse000004 10 5 1 6.1364 bmse000004 10 6 1 4.7678 bmse000004 10 7 1 4.7666 bmse000004 10 8 1 4.7568 bmse000004 10 9 1 4.7469 bmse000004 10 10 1 4.6255 bmse000004 10 11 1 4.6162 bmse000004 10 12 1 4.6067 bmse000004 10 13 1 4.5109 bmse000004 10 14 1 4.5042 bmse000004 10 15 1 4.5009 bmse000004 10 16 1 4.4942 bmse000004 10 17 1 4.3712 bmse000004 10 18 1 4.3666 bmse000004 10 19 1 4.3614 bmse000004 10 20 1 4.3552 bmse000004 10 21 1 4.2774 bmse000004 10 22 1 4.2718 bmse000004 10 23 1 4.2646 bmse000004 10 24 1 4.2539 bmse000004 10 25 1 4.2482 bmse000004 10 26 1 4.2412 bmse000004 10 27 1 4.2355 bmse000004 10 28 1 4.2043 bmse000004 10 29 1 4.1970 bmse000004 10 30 1 4.1894 bmse000004 10 31 1 4.1809 bmse000004 10 32 1 4.1728 bmse000004 10 33 1 4.1663 bmse000004 10 34 1 4.0061 bmse000004 10 35 1 3.9975 bmse000004 10 36 1 3.9909 bmse000004 10 stop_ save_ save_spectral_peak_1H_2_pH4p64 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2_pH4p64 _Spectral_peak_list.Entry_ID bmse000004 _Spectral_peak_list.ID 11 _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 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 bmse000004 11 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 bmse000004 11 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000004 11 2 bmse000004 11 3 bmse000004 11 4 bmse000004 11 5 bmse000004 11 6 bmse000004 11 7 bmse000004 11 8 bmse000004 11 9 bmse000004 11 10 bmse000004 11 11 bmse000004 11 12 bmse000004 11 13 bmse000004 11 14 bmse000004 11 15 bmse000004 11 16 bmse000004 11 17 bmse000004 11 18 bmse000004 11 19 bmse000004 11 20 bmse000004 11 21 bmse000004 11 22 bmse000004 11 23 bmse000004 11 24 bmse000004 11 25 bmse000004 11 26 bmse000004 11 27 bmse000004 11 28 bmse000004 11 29 bmse000004 11 30 bmse000004 11 31 bmse000004 11 32 bmse000004 11 33 bmse000004 11 34 bmse000004 11 35 bmse000004 11 36 bmse000004 11 37 bmse000004 11 38 bmse000004 11 39 bmse000004 11 40 bmse000004 11 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 9.65 Height bmse000004 11 2 12.73 Height bmse000004 11 3 15.00 Height bmse000004 11 4 8.25 Height bmse000004 11 5 5.21 Height bmse000004 11 6 8.65 Height bmse000004 11 7 4.09 Height bmse000004 11 8 0.85 Height bmse000004 11 9 1.97 Height bmse000004 11 10 1.14 Height bmse000004 11 11 3.44 Height bmse000004 11 12 5.30 Height bmse000004 11 13 3.33 Height bmse000004 11 14 2.32 Height bmse000004 11 15 2.77 Height bmse000004 11 16 2.50 Height bmse000004 11 17 2.44 Height bmse000004 11 18 4.12 Height bmse000004 11 19 4.52 Height bmse000004 11 20 4.24 Height bmse000004 11 21 3.44 Height bmse000004 11 22 2.12 Height bmse000004 11 23 1.36 Height bmse000004 11 24 1.41 Height bmse000004 11 25 1.45 Height bmse000004 11 26 1.57 Height bmse000004 11 27 2.65 Height bmse000004 11 28 2.49 Height bmse000004 11 29 2.72 Height bmse000004 11 30 2.29 Height bmse000004 11 31 2.58 Height bmse000004 11 32 3.49 Height bmse000004 11 33 2.61 Height bmse000004 11 34 1.62 Height bmse000004 11 35 1.80 Height bmse000004 11 36 1.25 Height bmse000004 11 37 4.29 Height bmse000004 11 38 5.39 Height bmse000004 11 39 5.45 Height bmse000004 11 40 4.20 Height bmse000004 11 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 8.6086 bmse000004 11 2 1 8.5354 bmse000004 11 3 1 8.2525 bmse000004 11 4 1 6.1463 bmse000004 11 5 1 6.1392 bmse000004 11 6 1 6.1357 bmse000004 11 7 1 6.1274 bmse000004 11 8 1 4.7675 bmse000004 11 9 1 4.7569 bmse000004 11 10 1 4.7466 bmse000004 11 11 1 4.6235 bmse000004 11 12 1 4.6143 bmse000004 11 13 1 4.6048 bmse000004 11 14 1 4.5112 bmse000004 11 15 1 4.5044 bmse000004 11 16 1 4.5012 bmse000004 11 17 1 4.4944 bmse000004 11 18 1 4.3760 bmse000004 11 19 1 4.3722 bmse000004 11 20 1 4.3680 bmse000004 11 21 1 4.3621 bmse000004 11 22 1 4.3559 bmse000004 11 23 1 4.2770 bmse000004 11 24 1 4.2713 bmse000004 11 25 1 4.2644 bmse000004 11 26 1 4.2582 bmse000004 11 27 1 4.2534 bmse000004 11 28 1 4.2477 bmse000004 11 29 1 4.2407 bmse000004 11 30 1 4.2350 bmse000004 11 31 1 4.2063 bmse000004 11 32 1 4.1996 bmse000004 11 33 1 4.1914 bmse000004 11 34 1 4.1826 bmse000004 11 35 1 4.1743 bmse000004 11 36 1 4.1678 bmse000004 11 37 1 4.0087 bmse000004 11 38 1 4.0022 bmse000004 11 39 1 4.0001 bmse000004 11 40 1 3.9936 bmse000004 11 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 bmse000004 _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 bmse000004 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 bmse000004 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000004 2 2 bmse000004 2 3 bmse000004 2 4 bmse000004 2 5 bmse000004 2 6 bmse000004 2 7 bmse000004 2 8 bmse000004 2 9 bmse000004 2 10 bmse000004 2 11 bmse000004 2 12 bmse000004 2 13 bmse000004 2 14 bmse000004 2 15 bmse000004 2 16 bmse000004 2 17 bmse000004 2 18 bmse000004 2 19 bmse000004 2 20 bmse000004 2 21 bmse000004 2 22 bmse000004 2 23 bmse000004 2 24 bmse000004 2 25 bmse000004 2 26 bmse000004 2 27 bmse000004 2 28 bmse000004 2 29 bmse000004 2 30 bmse000004 2 31 bmse000004 2 32 bmse000004 2 33 bmse000004 2 34 bmse000004 2 35 bmse000004 2 36 bmse000004 2 37 bmse000004 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 1.62 Height bmse000004 2 2 1.89 Height bmse000004 2 3 3.10 Height bmse000004 2 4 1.55 Height bmse000004 2 5 1.03 Height bmse000004 2 6 1.67 Height bmse000004 2 7 0.82 Height bmse000004 2 8 0.05 Height bmse000004 2 9 0.05 Height bmse000004 2 10 0.20 Height bmse000004 2 11 0.46 Height bmse000004 2 12 0.27 Height bmse000004 2 13 0.65 Height bmse000004 2 14 1.02 Height bmse000004 2 15 0.63 Height bmse000004 2 16 0.42 Height bmse000004 2 17 0.50 Height bmse000004 2 18 0.46 Height bmse000004 2 19 0.43 Height bmse000004 2 20 0.82 Height bmse000004 2 21 0.76 Height bmse000004 2 22 0.23 Height bmse000004 2 23 0.25 Height bmse000004 2 24 0.26 Height bmse000004 2 25 0.47 Height bmse000004 2 26 0.44 Height bmse000004 2 27 0.49 Height bmse000004 2 28 0.41 Height bmse000004 2 29 0.46 Height bmse000004 2 30 0.63 Height bmse000004 2 31 0.46 Height bmse000004 2 32 0.27 Height bmse000004 2 33 0.30 Height bmse000004 2 34 0.21 Height bmse000004 2 35 0.73 Height bmse000004 2 36 0.95 Height bmse000004 2 37 0.70 Height bmse000004 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 8.6034 bmse000004 2 2 1 8.5335 bmse000004 2 3 1 8.2518 bmse000004 2 4 1 6.1460 bmse000004 2 5 1 6.1389 bmse000004 2 6 1 6.1354 bmse000004 2 7 1 6.1272 bmse000004 2 8 1 4.7999 bmse000004 2 9 1 4.7888 bmse000004 2 10 1 4.7675 bmse000004 2 11 1 4.7570 bmse000004 2 12 1 4.7465 bmse000004 2 13 1 4.6194 bmse000004 2 14 1 4.6103 bmse000004 2 15 1 4.6008 bmse000004 2 16 1 4.5107 bmse000004 2 17 1 4.5039 bmse000004 2 18 1 4.5008 bmse000004 2 19 1 4.4939 bmse000004 2 20 1 4.3734 bmse000004 2 21 1 4.3694 bmse000004 2 22 1 4.2750 bmse000004 2 23 1 4.2695 bmse000004 2 24 1 4.2626 bmse000004 2 25 1 4.2515 bmse000004 2 26 1 4.2456 bmse000004 2 27 1 4.2389 bmse000004 2 28 1 4.2333 bmse000004 2 29 1 4.2071 bmse000004 2 30 1 4.1996 bmse000004 2 31 1 4.1925 bmse000004 2 32 1 4.1836 bmse000004 2 33 1 4.1766 bmse000004 2 34 1 4.1691 bmse000004 2 35 1 4.0129 bmse000004 2 36 1 4.0045 bmse000004 2 37 1 3.9978 bmse000004 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 bmse000004 _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 bmse000004 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 bmse000004 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000004 3 2 bmse000004 3 3 bmse000004 3 4 bmse000004 3 5 bmse000004 3 6 bmse000004 3 7 bmse000004 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 bmse000004 3 2 1 0.5 integration bmse000004 3 3 1 0.5 integration bmse000004 3 4 0.5 ? integration bmse000004 3 5 1 0.5 integration bmse000004 3 6 1 0.5 integration bmse000004 3 7 2 0.5 integration bmse000004 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 8.475 d bmse000004 3 2 1 8.187 d bmse000004 3 3 1 6.082 d bmse000004 3 4 1 4.718 q bmse000004 3 5 1 4.533 m bmse000004 3 6 1 4.41 m bmse000004 3 7 1 4.217 m bmse000004 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 8.475 1 1 1 1 H31 bmse000004 3 2 1 8.187 1 1 1 1 H30 bmse000004 3 3 1 6.082 1 1 1 1 H35 bmse000004 3 4 1 4.718 1 1 1 1 H34 bmse000004 3 5 1 4.533 1 1 1 1 H33 bmse000004 3 6 1 4.41 1 1 1 1 H32 bmse000004 3 7 1 4.217 1 1 1 1 H28 bmse000004 3 7 1 4.217 1 1 1 1 H29 bmse000004 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000004 3 2 bmse000004 3 3 bmse000004 3 4 bmse000004 3 5 bmse000004 3 6 bmse000004 3 7 bmse000004 3 8 bmse000004 3 9 bmse000004 3 10 bmse000004 3 11 bmse000004 3 12 bmse000004 3 13 bmse000004 3 14 bmse000004 3 15 bmse000004 3 16 bmse000004 3 17 bmse000004 3 18 bmse000004 3 19 bmse000004 3 20 bmse000004 3 21 bmse000004 3 22 bmse000004 3 23 bmse000004 3 24 bmse000004 3 25 bmse000004 3 26 bmse000004 3 27 bmse000004 3 28 bmse000004 3 29 bmse000004 3 30 bmse000004 3 31 bmse000004 3 32 bmse000004 3 33 bmse000004 3 34 bmse000004 3 35 bmse000004 3 36 bmse000004 3 37 bmse000004 3 38 bmse000004 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 39272356 Height bmse000004 3 2 33025548 Height bmse000004 3 3 59263792 Height bmse000004 3 4 33074822 Height bmse000004 3 5 61204420 Height bmse000004 3 6 61108740 Height bmse000004 3 7 10729709 Height bmse000004 3 8 22851070 Height bmse000004 3 9 19633790 Height bmse000004 3 10 8425868 Height bmse000004 3 11 20122968 Height bmse000004 3 12 30120950 Height bmse000004 3 13 18962232 Height bmse000004 3 14 11117235 Height bmse000004 3 15 17782386 Height bmse000004 3 16 11349896 Height bmse000004 3 17 29883728 Height bmse000004 3 18 18582666 Height bmse000004 3 19 16471723 Height bmse000004 3 20 10021597 Height bmse000004 3 21 24843166 Height bmse000004 3 22 23700966 Height bmse000004 3 23 20966868 Height bmse000004 3 24 6780516 Height bmse000004 3 25 4994496 Height bmse000004 3 26 5012116 Height bmse000004 3 27 4535434 Height bmse000004 3 28 9625558 Height bmse000004 3 29 11600976 Height bmse000004 3 30 8781625 Height bmse000004 3 31 8268118 Height bmse000004 3 32 10174731 Height bmse000004 3 33 10039081 Height bmse000004 3 34 8460054 Height bmse000004 3 35 4586873 Height bmse000004 3 36 4151832 Height bmse000004 3 37 4227819 Height bmse000004 3 38 26260898 Height bmse000004 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 8.495 bmse000004 3 2 1 8.455 bmse000004 3 3 1 8.195 bmse000004 3 4 1 8.179 bmse000004 3 5 1 6.087 bmse000004 3 6 1 6.077 bmse000004 3 7 1 4.731 bmse000004 3 8 1 4.722 bmse000004 3 9 1 4.714 bmse000004 3 10 1 4.704 bmse000004 3 11 1 4.562 bmse000004 3 12 1 4.554 bmse000004 3 13 1 4.545 bmse000004 3 14 1 4.520 bmse000004 3 15 1 4.511 bmse000004 3 16 1 4.501 bmse000004 3 17 1 4.418 bmse000004 3 18 1 4.407 bmse000004 3 19 1 4.400 bmse000004 3 20 1 4.308 bmse000004 3 21 1 4.285 bmse000004 3 22 1 4.277 bmse000004 3 23 1 4.268 bmse000004 3 24 1 4.245 bmse000004 3 25 1 4.209 bmse000004 3 26 1 4.206 bmse000004 3 27 1 4.201 bmse000004 3 28 1 4.192 bmse000004 3 29 1 4.184 bmse000004 3 30 1 4.178 bmse000004 3 31 1 4.163 bmse000004 3 32 1 4.158 bmse000004 3 33 1 4.154 bmse000004 3 34 1 4.147 bmse000004 3 35 1 4.141 bmse000004 3 36 1 4.134 bmse000004 3 37 1 4.130 bmse000004 3 38 1 3.365 bmse000004 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 bmse000004 _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 bmse000004 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 bmse000004 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000004 4 2 bmse000004 4 3 bmse000004 4 4 bmse000004 4 5 bmse000004 4 6 bmse000004 4 7 bmse000004 4 8 bmse000004 4 9 bmse000004 4 10 bmse000004 4 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 1 155.905 d bmse000004 4 2 1 152.561 d bmse000004 4 3 1 151.138 ? bmse000004 4 4 1 143.325 d bmse000004 4 5 1 120.905 ? bmse000004 4 6 1 90.075 d bmse000004 4 7 1 86.688 t bmse000004 4 8 1 77.32 d bmse000004 4 9 1 73.036 d bmse000004 4 10 1 67.451 d bmse000004 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 1 155.905 1 1 1 1 C8 bmse000004 4 2 1 152.561 1 1 1 1 C2 bmse000004 4 3 1 151.138 1 1 1 1 C9 bmse000004 4 4 1 143.325 1 1 1 1 C3 bmse000004 4 5 1 120.905 1 1 1 1 C5 bmse000004 4 6 1 90.075 1 1 1 1 C10 bmse000004 4 7 1 86.688 1 1 1 1 C4 bmse000004 4 8 1 77.32 1 1 1 1 C7 bmse000004 4 9 1 73.036 1 1 1 1 C6 bmse000004 4 10 1 67.451 1 1 1 1 C1 bmse000004 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000004 4 2 bmse000004 4 3 bmse000004 4 4 bmse000004 4 5 bmse000004 4 6 bmse000004 4 7 bmse000004 4 8 bmse000004 4 9 bmse000004 4 10 bmse000004 4 11 bmse000004 4 12 bmse000004 4 13 bmse000004 4 14 bmse000004 4 15 bmse000004 4 16 bmse000004 4 17 bmse000004 4 18 bmse000004 4 19 bmse000004 4 20 bmse000004 4 21 bmse000004 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 22806338 Height bmse000004 4 2 36784184 Height bmse000004 4 3 27313206 Height bmse000004 4 4 46654564 Height bmse000004 4 5 30157774 Height bmse000004 4 6 23283536 Height bmse000004 4 7 20667510 Height bmse000004 4 8 19575452 Height bmse000004 4 9 45699032 Height bmse000004 4 10 69245120 Height bmse000004 4 11 23203240 Height bmse000004 4 12 46934344 Height bmse000004 4 13 31826122 Height bmse000004 4 14 87663216 Height bmse000004 4 15 59846700 Height bmse000004 4 16 51479480 Height bmse000004 4 17 90599768 Height bmse000004 4 18 24152874 Height bmse000004 4 19 26221342 Height bmse000004 4 20 16277000 Height bmse000004 4 21 16886726 Height bmse000004 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 1 156.008 bmse000004 4 2 1 155.844 bmse000004 4 3 1 152.689 bmse000004 4 4 1 152.470 bmse000004 4 5 1 151.156 bmse000004 4 6 1 143.420 bmse000004 4 7 1 143.276 bmse000004 4 8 1 120.924 bmse000004 4 9 1 90.120 bmse000004 4 10 1 90.059 bmse000004 4 11 1 86.774 bmse000004 4 12 1 86.706 bmse000004 4 13 1 86.634 bmse000004 4 14 1 77.355 bmse000004 4 15 1 77.322 bmse000004 4 16 1 73.088 bmse000004 4 17 1 73.024 bmse000004 4 18 1 67.823 bmse000004 4 19 1 67.789 bmse000004 4 20 1 67.145 bmse000004 4 21 1 67.113 bmse000004 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 bmse000004 _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 bmse000004 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 bmse000004 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000004 5 2 bmse000004 5 3 bmse000004 5 4 bmse000004 5 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 90.076 d bmse000004 5 2 1 86.657 d bmse000004 5 3 1 77.323 d bmse000004 5 4 1 73.038 d bmse000004 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 90.076 1 1 1 1 C10 bmse000004 5 2 1 86.657 1 1 1 1 C4 bmse000004 5 3 1 77.323 1 1 1 1 C7 bmse000004 5 4 1 73.038 1 1 1 1 C6 bmse000004 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 bmse000004 _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 bmse000004 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 bmse000004 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000004 6 2 bmse000004 6 3 bmse000004 6 4 bmse000004 6 5 bmse000004 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 90.068 positive bmse000004 6 2 1 86.681 positive bmse000004 6 3 1 77.314 positive bmse000004 6 4 1 73.03 positive bmse000004 6 5 1 67.445 negative bmse000004 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 90.068 1 1 1 1 C10 bmse000004 6 2 1 86.681 1 1 1 1 C4 bmse000004 6 3 1 77.314 1 1 1 1 C7 bmse000004 6 4 1 73.03 1 1 1 1 C6 bmse000004 6 5 1 67.445 1 1 1 1 C1 bmse000004 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 bmse000004 _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 bmse000004 7 2 C 13 'Full C' 18854.144154765 bmse000004 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 bmse000004 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000004 7 2 bmse000004 7 3 bmse000004 7 4 bmse000004 7 5 bmse000004 7 6 bmse000004 7 7 bmse000004 7 8 bmse000004 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 8.194 1JCH bmse000004 7 1 2 152.545 1JCH bmse000004 7 2 1 8.482 1JCH bmse000004 7 2 2 143.33 1JCH bmse000004 7 3 1 6.088 1JCH bmse000004 7 3 2 90.134 1JCH bmse000004 7 4 1 4.418 1JCH bmse000004 7 4 2 86.858 1JCH bmse000004 7 5 1 4.721 1JCH bmse000004 7 5 2 77.45 1JCH bmse000004 7 6 1 4.544 1JCH bmse000004 7 6 2 73.166 1JCH bmse000004 7 7 1 4.286 1JCH bmse000004 7 7 2 67.874 1JCH bmse000004 7 8 1 4.172 1JCH bmse000004 7 8 2 67.286 1JCH bmse000004 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 8.194 1 1 1 1 H30 bmse000004 7 1 2 152.545 1 1 1 1 C2 bmse000004 7 2 1 8.482 1 1 1 1 H31 bmse000004 7 2 2 143.33 1 1 1 1 C3 bmse000004 7 3 1 6.088 1 1 1 1 H35 bmse000004 7 3 2 90.134 1 1 1 1 C10 bmse000004 7 4 1 4.418 1 1 1 1 H32 bmse000004 7 4 2 86.858 1 1 1 1 C4 bmse000004 7 5 1 4.721 1 1 1 1 H34 bmse000004 7 5 2 77.45 1 1 1 1 C7 bmse000004 7 6 1 4.544 1 1 1 1 H33 bmse000004 7 6 2 73.166 1 1 1 1 C6 bmse000004 7 7 1 4.286 1 1 1 1 H28 bmse000004 7 7 1 4.286 1 1 1 1 H29 bmse000004 7 7 2 67.874 1 1 1 1 C1 bmse000004 7 8 1 4.172 1 1 1 1 H28 bmse000004 7 8 1 4.172 1 1 1 1 H29 bmse000004 7 8 2 67.286 1 1 1 1 C1 bmse000004 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 bmse000004 _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 bmse000004 8 2 C 13 'Full C' 29664.5950108848 bmse000004 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 bmse000004 8 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000004 8 2 bmse000004 8 3 bmse000004 8 4 bmse000004 8 5 bmse000004 8 6 bmse000004 8 7 bmse000004 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 8.187 LR bmse000004 8 1 2 155.933 LR bmse000004 8 2 1 8.476 LR bmse000004 8 2 2 151.169 LR bmse000004 8 3 1 8.188 LR bmse000004 8 3 2 151.169 LR bmse000004 8 4 1 6.08 LR bmse000004 8 4 2 151.169 LR bmse000004 8 5 1 6.08 LR bmse000004 8 5 2 143.319 LR bmse000004 8 6 1 8.482 LR bmse000004 8 6 2 120.891 LR bmse000004 8 7 1 8.188 LR bmse000004 8 7 2 120.891 LR bmse000004 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 8.187 1 1 1 1 H30 bmse000004 8 1 2 155.933 1 1 1 1 C8 bmse000004 8 2 1 8.476 1 1 1 1 H31 bmse000004 8 2 2 151.169 1 1 1 1 C9 bmse000004 8 3 1 8.188 1 1 1 1 H30 bmse000004 8 3 2 151.169 1 1 1 1 C9 bmse000004 8 4 1 6.08 1 1 1 1 H35 bmse000004 8 4 2 151.169 1 1 1 1 C9 bmse000004 8 5 1 6.08 1 1 1 1 H35 bmse000004 8 5 2 143.319 1 1 1 1 C3 bmse000004 8 6 1 8.482 1 1 1 1 H31 bmse000004 8 6 2 120.891 1 1 1 1 C5 bmse000004 8 7 1 8.188 1 1 1 1 H30 bmse000004 8 7 2 120.891 1 1 1 1 C5 bmse000004 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 bmse000004 _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 bmse000004 9 2 H 1 'Full H' 6493.50194331569 bmse000004 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 bmse000004 9 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000004 9 2 bmse000004 9 3 bmse000004 9 4 bmse000004 9 5 bmse000004 9 6 bmse000004 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 4.722 bmse000004 9 1 2 6.08 bmse000004 9 2 1 4.722 bmse000004 9 2 2 4.551 bmse000004 9 3 1 4.536 bmse000004 9 3 2 4.728 bmse000004 9 4 1 4.553 bmse000004 9 4 2 4.417 bmse000004 9 5 1 4.418 bmse000004 9 5 2 4.537 bmse000004 9 6 1 4.421 bmse000004 9 6 2 4.275 bmse000004 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 4.722 1 1 1 1 H34 bmse000004 9 1 2 6.08 1 1 1 1 H35 bmse000004 9 2 1 4.722 1 1 1 1 H34 bmse000004 9 2 2 4.551 1 1 1 1 H33 bmse000004 9 3 1 4.536 1 1 1 1 H33 bmse000004 9 3 2 4.728 1 1 1 1 H34 bmse000004 9 4 1 4.553 1 1 1 1 H33 bmse000004 9 4 2 4.417 1 1 1 1 H32 bmse000004 9 5 1 4.418 1 1 1 1 H32 bmse000004 9 5 2 4.537 1 1 1 1 H33 bmse000004 9 6 1 4.421 1 1 1 1 H32 bmse000004 9 6 2 4.275 1 1 1 1 H28 bmse000004 9 6 2 4.275 1 1 1 1 H29 bmse000004 9 stop_ save_