data_bmse000006 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000006 _Entry.Title ATP _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/BMSE000006 _Entry.BMRB_internal_directory_name ATP 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. ? bmse000006 2 Mark Anderson M. E. bmse000006 3 John Markley J. L. bmse000006 4 Melanie Ulrich M. E. bmse000006 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 bmse000006 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000006 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 12 bmse000006 '1H chemical shifts' 8 bmse000006 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' bmse000006 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000006 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000006 4 . . 2007-10-03 2006-02-23 update Author 'Transitions provided by Gareth Westler' bmse000006 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000006 6 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000006 7 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000006 8 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000006 9 . . 2010-10-08 2006-02-23 update BMRB 'Removed empty loops for database compliance' bmse000006 10 . . 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000006 11 . . 2010-11-15 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000006 12 . . 2010-11-15 2006-02-23 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000006 13 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000006 14 . . 2011-01-28 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000006 15 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000006 16 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000006 17 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000006 18 . . 2011-05-18 2006-02-23 update BMRB 'Removed previous peak lists' bmse000006 19 . . 2011-05-18 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000006 20 . . 2011-05-20 2006-02-23 update BMRB 'Removed previous peak lists' bmse000006 21 . . 2011-05-20 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000006 22 . . 2011-07-14 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000006 23 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000006 24 . . 2011-09-14 2006-02-23 update BMRB 'Removed previous peak lists' bmse000006 25 . . 2011-09-14 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000006 26 . . 2011-12-07 2006-02-23 update Author 'removed previous spectral peaks' bmse000006 27 . . 2011-12-07 2006-02-23 update Author 'Assignments by na ?' bmse000006 28 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000006 29 . . 2012-03-28 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000006 30 . . 2012-03-28 2006-02-23 update BMRB 'Updating or adding transitions and assignments - again' bmse000006 31 . . 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000006 32 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164860 to database loop' bmse000006 33 . . 2012-09-17 2006-02-23 update BMRB 'Fixed bad reference concentrations' bmse000006 34 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000006 35 . . 2013-02-27 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000006 36 . . 2013-02-27 2006-02-23 update BMRB 'Adding transitions for alternative pH' bmse000006 37 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000006 38 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000006 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000006 _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. bmse000006 1 2 T. Barrett T. ? bmse000006 1 3 D. Benson D. A. bmse000006 1 4 S. Bryant S. H. bmse000006 1 5 K. Canese K. ? bmse000006 1 6 V. Chetvenin V. ? bmse000006 1 7 D. Church D. M. bmse000006 1 8 M. DiCuccio M. ? bmse000006 1 9 R. Edgar R. ? bmse000006 1 10 S. Federhen S. ? bmse000006 1 11 L. Geer L. Y. bmse000006 1 12 W. Helmberg W. ? bmse000006 1 13 Y. Kapustin Y. ? bmse000006 1 14 D. Kenton D. L. bmse000006 1 15 O. Khovayko O. ? bmse000006 1 16 D. Lipman D. J. bmse000006 1 17 T. Madden T. L. bmse000006 1 18 D. Maglott D. R. bmse000006 1 19 J. Ostell J. ? bmse000006 1 20 K. Pruitt K. D. bmse000006 1 21 G. Schuler G. D. bmse000006 1 22 L. Schriml L. M. bmse000006 1 23 E. Sequeira E. ? bmse000006 1 24 S. Sherry S. T. bmse000006 1 25 K. Sirotkin K. ? bmse000006 1 26 A. Souvorov A. ? bmse000006 1 27 G. Starchenko G. ? bmse000006 1 28 T. Suzek T. O. bmse000006 1 29 R. Tatusov R. ? bmse000006 1 30 T. Tatusova T. A. bmse000006 1 31 L. Bagner L. ? bmse000006 1 32 E. Yaschenko E. ? bmse000006 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000006 _Assembly.ID 1 _Assembly.Name ATP _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 ATP 1 $ATP yes native no no bmse000006 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ATP _Entity.Sf_category entity _Entity.Sf_framecode ATP _Entity.Entry_ID bmse000006 _Entity.ID 1 _Entity.Name ATP _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 bmse000006 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 bmse000006 _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 $ATP n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000006 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 bmse000006 _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 $ATP 'chemical synthesis' bmse000006 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 bmse000006 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name ATP _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(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 H16 N5 O13 P3' _Chem_comp.Formula_weight 507.1810230000 _Chem_comp.Formula_mono_iso_wt_nat 506.995745157 _Chem_comp.Formula_mono_iso_wt_13C 517.029293535 _Chem_comp.Formula_mono_iso_wt_15N 511.980919623 _Chem_comp.Formula_mono_iso_wt_13C_15N 522.0144680009 _Chem_comp.Image_file_name bmse000006.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000006.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 Ado-5'-P-P-P synonym bmse000006 1 Adynol synonym bmse000006 1 "Adenosine 5'-(tetrahydrogen triphosphate)" synonym bmse000006 1 Adetol synonym bmse000006 1 Atipi synonym bmse000006 1 'Triphosphoric acid adenosine ester' synonym bmse000006 1 Myotriphos synonym bmse000006 1 Glucobasin synonym bmse000006 1 'Adenylpyrophosphoric acid' synonym bmse000006 1 'ATP (nucleotide)' synonym bmse000006 1 Triadenyl synonym bmse000006 1 Ara-ATP synonym bmse000006 1 Striadyne synonym bmse000006 1 5'-Atp synonym bmse000006 1 Triphosphaden synonym bmse000006 1 ATP synonym bmse000006 1 "Adenosine, 5'-(tetrahydrogen triphosphate)" synonym bmse000006 1 Adenosintriphosphorsaeure synonym bmse000006 1 "Adenosine 5'-triphosphoric acid" synonym bmse000006 1 Atriphos synonym bmse000006 1 'Adenosine triphosphate' synonym bmse000006 1 Adephos synonym bmse000006 1 "9-beta-D-Arabinofuranosyladenine 5'-triphosphate" synonym bmse000006 1 Triphosaden synonym bmse000006 1 "Adenosine 5'-triphosphate" synonym bmse000006 1 ADENOSINE-5'-PHOSPHATE synonym bmse000006 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/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; INCHI na na bmse000006 1 InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHI ALATIS 3.003 bmse000006 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]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC bmse000006 1 ; [[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_TRADITIONAL bmse000006 1 ; [[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_CAS bmse000006 1 ; [[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_OPENEYE bmse000006 1 ; [[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_SYSTEMATIC bmse000006 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)OP(=O)(O)O)O)O bmse000006 1 canonical C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O bmse000006 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 bmse000006 1 C3 C 5.2619 -1.5551 2 bmse000006 1 C1 C 6.7523 2.0939 3 bmse000006 1 C5 C 3.7321 -2.0551 4 bmse000006 1 C8 C 2.8660 -2.5551 5 bmse000006 1 C9 C 3.7321 -1.0551 6 bmse000006 1 C4 C 5.9423 1.5075 7 bmse000006 1 C6 C 4.9917 1.8182 8 bmse000006 1 C7 C 4.4025 1.0102 9 bmse000006 1 C10 C 4.9889 0.2002 10 bmse000006 1 N11 N 2.8660 -3.5551 11 bmse000006 1 N12 N 2.0000 -2.0551 12 bmse000006 1 N13 N 2.8660 -0.5551 13 bmse000006 1 N14 N 4.6783 -2.3598 14 bmse000006 1 N15 N 4.6783 -0.7504 15 bmse000006 1 O16 O 4.6844 2.7698 16 bmse000006 1 O17 O 3.4025 1.0119 17 bmse000006 1 O18 O 12.7309 3.2145 18 bmse000006 1 O19 O 12.5073 1.8181 19 bmse000006 1 O21 O 9.0615 1.4619 20 bmse000006 1 O23 O 10.6063 3.3629 21 bmse000006 1 O20 O 11.3345 3.4381 22 bmse000006 1 O22 O 7.8888 3.0820 23 bmse000006 1 O24 O 9.7897 1.5372 24 bmse000006 1 O26 O 5.9405 0.5075 25 bmse000006 1 O25 O 7.6651 1.6856 26 bmse000006 1 O27 O 11.1109 2.0417 27 bmse000006 1 O28 O 9.2852 2.8584 28 bmse000006 1 P29 P 11.9209 2.6281 29 bmse000006 1 P30 P 8.4752 2.2720 30 bmse000006 1 P31 P 10.1980 2.4500 31 bmse000006 1 H34 H 1.4631 -0.7451 32 bmse000006 1 H35 H 5.8819 -1.5551 33 bmse000006 1 H32 H 7.0999 2.6073 34 bmse000006 1 H33 H 6.3070 2.5254 35 bmse000006 1 H36 H 6.4942 1.2251 36 bmse000006 1 H37 H 5.4309 2.2558 37 bmse000006 1 H38 H 4.1220 1.5631 38 bmse000006 1 H39 H 5.4266 -0.2390 39 bmse000006 1 H40 H 2.3291 -3.8651 40 bmse000006 1 H41 H 3.4030 -3.8651 41 bmse000006 1 H42 H 5.1000 3.2298 42 bmse000006 1 H43 H 3.0935 1.5494 43 bmse000006 1 H44 H 13.2969 2.9613 44 bmse000006 1 H45 H 12.2541 1.2521 45 bmse000006 1 H46 H 8.8084 0.8960 46 bmse000006 1 H47 H 10.2428 3.8651 47 bmse000006 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 bmse000006 1 C3 C2 BMRB bmse000006 1 C1 C3 BMRB bmse000006 1 C5 C4 BMRB bmse000006 1 C8 C5 BMRB bmse000006 1 C9 C6 BMRB bmse000006 1 C4 C7 BMRB bmse000006 1 C6 C8 BMRB bmse000006 1 C7 C9 BMRB bmse000006 1 C10 C10 BMRB bmse000006 1 N11 N11 BMRB bmse000006 1 N12 N12 BMRB bmse000006 1 N13 N13 BMRB bmse000006 1 N14 N14 BMRB bmse000006 1 N15 N15 BMRB bmse000006 1 O16 O16 BMRB bmse000006 1 O17 O17 BMRB bmse000006 1 O18 O18 BMRB bmse000006 1 O19 O19 BMRB bmse000006 1 O21 O20 BMRB bmse000006 1 O23 O21 BMRB bmse000006 1 O20 O22 BMRB bmse000006 1 O22 O23 BMRB bmse000006 1 O24 O24 BMRB bmse000006 1 O26 O25 BMRB bmse000006 1 O25 O26 BMRB bmse000006 1 O27 O27 BMRB bmse000006 1 O28 O28 BMRB bmse000006 1 P29 P29 BMRB bmse000006 1 P30 P30 BMRB bmse000006 1 P31 P31 BMRB bmse000006 1 H34 H32 BMRB bmse000006 1 H35 H33 BMRB bmse000006 1 H32 H34 BMRB bmse000006 1 H33 H35 BMRB bmse000006 1 H36 H36 BMRB bmse000006 1 H37 H37 BMRB bmse000006 1 H38 H38 BMRB bmse000006 1 H39 H39 BMRB bmse000006 1 H40 H40 BMRB bmse000006 1 H41 H41 BMRB bmse000006 1 H42 H42 BMRB bmse000006 1 H43 H43 BMRB bmse000006 1 H44 H44 BMRB bmse000006 1 H45 H45 BMRB bmse000006 1 H46 H46 BMRB bmse000006 1 H47 H47 BMRB bmse000006 1 C2 C2 ALATIS bmse000006 1 C3 C3 ALATIS bmse000006 1 C1 C1 ALATIS bmse000006 1 C5 C5 ALATIS bmse000006 1 C8 C8 ALATIS bmse000006 1 C9 C9 ALATIS bmse000006 1 C4 C4 ALATIS bmse000006 1 C6 C6 ALATIS bmse000006 1 C7 C7 ALATIS bmse000006 1 C10 C10 ALATIS bmse000006 1 N11 N11 ALATIS bmse000006 1 N12 N12 ALATIS bmse000006 1 N13 N13 ALATIS bmse000006 1 N14 N14 ALATIS bmse000006 1 N15 N15 ALATIS bmse000006 1 O16 O16 ALATIS bmse000006 1 O17 O17 ALATIS bmse000006 1 O18 O18 ALATIS bmse000006 1 O19 O19 ALATIS bmse000006 1 O21 O21 ALATIS bmse000006 1 O23 O23 ALATIS bmse000006 1 O20 O20 ALATIS bmse000006 1 O22 O22 ALATIS bmse000006 1 O24 O24 ALATIS bmse000006 1 O26 O26 ALATIS bmse000006 1 O25 O25 ALATIS bmse000006 1 O27 O27 ALATIS bmse000006 1 O28 O28 ALATIS bmse000006 1 P29 P29 ALATIS bmse000006 1 P30 P30 ALATIS bmse000006 1 P31 P31 ALATIS bmse000006 1 H34 H34 ALATIS bmse000006 1 H35 H35 ALATIS bmse000006 1 H32 H32 ALATIS bmse000006 1 H33 H33 ALATIS bmse000006 1 H36 H36 ALATIS bmse000006 1 H37 H37 ALATIS bmse000006 1 H38 H38 ALATIS bmse000006 1 H39 H39 ALATIS bmse000006 1 H40 H40 ALATIS bmse000006 1 H41 H41 ALATIS bmse000006 1 H42 H42 ALATIS bmse000006 1 H43 H43 ALATIS bmse000006 1 H44 H44 ALATIS bmse000006 1 H45 H45 ALATIS bmse000006 1 H46 H46 ALATIS bmse000006 1 H47 H47 ALATIS bmse000006 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 bmse000006 1 2 covalent SING C2 N13 bmse000006 1 3 covalent SING C2 H34 bmse000006 1 4 covalent DOUB C3 N14 bmse000006 1 5 covalent SING C3 N15 bmse000006 1 6 covalent SING C3 H35 bmse000006 1 7 covalent SING C4 C1 bmse000006 1 8 covalent SING C1 O25 bmse000006 1 9 covalent SING C1 H32 bmse000006 1 10 covalent SING C1 H33 bmse000006 1 11 covalent DOUB C5 C8 bmse000006 1 12 covalent SING C5 C9 bmse000006 1 13 covalent SING C5 N14 bmse000006 1 14 covalent SING C8 N11 bmse000006 1 15 covalent SING C8 N12 bmse000006 1 16 covalent DOUB C9 N13 bmse000006 1 17 covalent SING C9 N15 bmse000006 1 18 covalent SING C4 C6 bmse000006 1 19 covalent SING C4 O26 bmse000006 1 20 covalent SING C4 H36 bmse000006 1 21 covalent SING C6 C7 bmse000006 1 22 covalent SING C6 O16 bmse000006 1 23 covalent SING C6 H37 bmse000006 1 24 covalent SING C7 C10 bmse000006 1 25 covalent SING C7 O17 bmse000006 1 26 covalent SING C7 H38 bmse000006 1 27 covalent SING C10 N15 bmse000006 1 28 covalent SING C10 O26 bmse000006 1 29 covalent SING C10 H39 bmse000006 1 30 covalent SING N11 H40 bmse000006 1 31 covalent SING N11 H41 bmse000006 1 32 covalent SING O16 H42 bmse000006 1 33 covalent SING O17 H43 bmse000006 1 34 covalent SING O18 P29 bmse000006 1 35 covalent SING O18 H44 bmse000006 1 36 covalent SING O19 P29 bmse000006 1 37 covalent SING O19 H45 bmse000006 1 38 covalent SING O21 P30 bmse000006 1 39 covalent SING O21 H46 bmse000006 1 40 covalent SING O23 P31 bmse000006 1 41 covalent SING O23 H47 bmse000006 1 42 covalent DOUB O20 P29 bmse000006 1 43 covalent DOUB O22 P30 bmse000006 1 44 covalent DOUB O24 P31 bmse000006 1 45 covalent SING O25 P30 bmse000006 1 46 covalent SING O27 P29 bmse000006 1 47 covalent SING O27 P31 bmse000006 1 48 covalent SING O28 P30 bmse000006 1 49 covalent SING O28 P31 bmse000006 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 85164860 sid ATP 'matching entry' bmse000006 1 no PubChem 148785 sid ATP 'matching entry' bmse000006 1 no PubChem 5957 cid ATP 'matching entry' bmse000006 1 no PubChem 3304 sid ATP 'matching entry' bmse000006 1 no KEGG C00002 'compound ID' ATP 'matching entry' bmse000006 1 no 'CAS Registry' 10168-83-9 'registry number' ATP 'matching entry' bmse000006 1 no 'CAS Registry' 16488-07-6 'registry number' ATP 'matching entry' bmse000006 1 no 'CAS Registry' 51569-41-6 'registry number' ATP 'matching entry' bmse000006 1 no 'CAS Registry' 56-65-5 'registry number' ATP 'matching entry' bmse000006 1 no 'CAS Registry' 71800-44-7 'registry number' ATP 'matching entry' bmse000006 1 no 'CAS Registry' 84412-18-0 'registry number' ATP 'matching entry' bmse000006 1 no CHEBI 15422 ? ATP 'matching entry' bmse000006 1 no EINECS 200-283-2 ? ATP 'matching entry' bmse000006 1 no PDB ATP 'Chemical Component' ATP 'matching entry' bmse000006 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 bmse000006 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000006 _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 ATP 'natural abundance' 1 $ATP Solute 100 mM sigma 'Adenosine 5?-triphosphate magnesium salt' bmse000006 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000006 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000006 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000006 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000006 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000006 _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 ATP 'natural abundance' 1 $ATP Solute 0.5 mM sigma "Adenosine 5'-triphosphate magnesium salt" bmse000006 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000006 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000006 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000006 2 5 DSS ? ? ? Reference 0.0005 % ? ? bmse000006 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000006 _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 ATP 'natural abundance' 1 $ATP Solute 2.0 mM sigma "Adenosine 5'-triphosphate magnesium salt" bmse000006 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000006 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000006 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000006 3 5 DSS ? ? ? Reference 0.002 % ? ? bmse000006 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 bmse000006 _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 bmse000006 1 temperature 298 K bmse000006 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 bmse000006 _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 4.13 pH bmse000006 2 temperature 298 K bmse000006 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000006 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000006 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000006 1 Processing bmse000006 1 'Data analysis' bmse000006 1 'Peak picking' bmse000006 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 bmse000006 _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 bmse000006 _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 bmse000006 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000006 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000006 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000006 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000006 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000006 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000006 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000006 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000006 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000006 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000006 1 12 '1D 1H, 0.5 mM' yes 2 $sample_2 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000006 1 13 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000006 1 14 '1D 1H' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000006 1 15 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000006 1 16 '1D 13C' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000006 1 17 '1D DEPT90' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000006 1 18 '1D DEPT135' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000006 1 19 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000006 1 20 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000006 1 21 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000006 1 22 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000006 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 1H.5 text/directory nmr/set01/ 'NMR experiment directory' bmse000006 1 1 00.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000006 1 1 01.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000006 1 1 02.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000006 1 2 1H_2 text/directory nmr/set01/ 'NMR experiment directory' bmse000006 1 2 00.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000006 1 2 01.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000006 1 2 02.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000006 1 3 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000006 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000006 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000006 1 3 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000006 1 4 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000006 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000006 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000006 1 5 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000006 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000006 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000006 1 6 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000006 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000006 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000006 1 7 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000006 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000006 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000006 1 8 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000006 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000006 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000006 1 9 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000006 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000006 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000006 1 10 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000006 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000006 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000006 1 11 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000006 1 11 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000006 1 11 01.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000006 1 12 1H.5_pH4.13 text/directory nmr/set01/ 'NMR experiment directory' bmse000006 1 13 1H_2_pH4.13 text/directory nmr/set01/ 'NMR experiment directory' bmse000006 1 14 1H_pH4.13 text/directory nmr/set01/ 'NMR experiment directory' bmse000006 1 14 00.png image/png nmr/set01/spectra/1H_pH4.13 'Spectral image' bmse000006 1 14 01.png image/png nmr/set01/spectra/1H_pH4.13 'Spectral image' bmse000006 1 15 HH_TOCSY_pH4.13 text/directory nmr/set01/ 'NMR experiment directory' bmse000006 1 15 00.png image/png nmr/set01/spectra/HH_TOCSY_pH4.13 'Spectral image' bmse000006 1 15 01.png image/png nmr/set01/spectra/HH_TOCSY_pH4.13 'Spectral image' bmse000006 1 15 02.png image/png nmr/set01/spectra/HH_TOCSY_pH4.13 'Spectral image' bmse000006 1 16 13C_pH4.13 text/directory nmr/set01/ 'NMR experiment directory' bmse000006 1 16 00.png image/png nmr/set01/spectra/13C_pH4.13 'Spectral image' bmse000006 1 16 01.png image/png nmr/set01/spectra/13C_pH4.13 'Spectral image' bmse000006 1 17 DEPT_90_pH4.13 text/directory nmr/set01/ 'NMR experiment directory' bmse000006 1 17 00.png image/png nmr/set01/spectra/DEPT_90_pH4.13 'Spectral image' bmse000006 1 17 01.png image/png nmr/set01/spectra/DEPT_90_pH4.13 'Spectral image' bmse000006 1 18 DEPT_135_pH4.13 text/directory nmr/set01/ 'NMR experiment directory' bmse000006 1 18 00.png image/png nmr/set01/spectra/DEPT_135_pH4.13 'Spectral image' bmse000006 1 18 01.png image/png nmr/set01/spectra/DEPT_135_pH4.13 'Spectral image' bmse000006 1 19 1H_13C_HSQC_pH4.13 text/directory nmr/set01/ 'NMR experiment directory' bmse000006 1 19 00.png image/png nmr/set01/spectra/1H_13C_HSQC_pH4.13 'Spectral image' bmse000006 1 19 01.png image/png nmr/set01/spectra/1H_13C_HSQC_pH4.13 'Spectral image' bmse000006 1 20 1H_13C_HMBC_pH4.13 text/directory nmr/set01/ 'NMR experiment directory' bmse000006 1 20 00.png image/png nmr/set01/spectra/1H_13C_HMBC_pH4.13 'Spectral image' bmse000006 1 20 01.png image/png nmr/set01/spectra/1H_13C_HMBC_pH4.13 'Spectral image' bmse000006 1 21 HH_COSY_pH4.13 text/directory nmr/set01/ 'NMR experiment directory' bmse000006 1 21 00.png image/png nmr/set01/spectra/HH_COSY_pH4.13 'Spectral image' bmse000006 1 21 01.png image/png nmr/set01/spectra/HH_COSY_pH4.13 'Spectral image' bmse000006 1 21 02.png image/png nmr/set01/spectra/HH_COSY_pH4.13 'Spectral image' bmse000006 1 22 1H_13C_HSQC_SW_small_pH4.13 text/directory nmr/set01/ 'NMR experiment directory' bmse000006 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 bmse000006 _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 bmse000006 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000006 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 bmse000006 _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 bmse000006 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000006 1 3 '1D 1H' 1 $sample_1 bmse000006 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000006 1 5 '1D 13C' 1 $sample_1 bmse000006 1 6 '1D DEPT90' 1 $sample_1 bmse000006 1 7 '1D DEPT135' 1 $sample_1 bmse000006 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000006 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000006 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000006 1 11 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000006 1 12 '1D 1H, 0.5 mM' 1 $sample_1 bmse000006 1 13 '1D 1H, 2.0 mM' 1 $sample_1 bmse000006 1 14 '1D 1H' 1 $sample_1 bmse000006 1 15 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000006 1 16 '1D 13C' 1 $sample_1 bmse000006 1 17 '1D DEPT90' 1 $sample_1 bmse000006 1 18 '1D DEPT135' 1 $sample_1 bmse000006 1 19 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000006 1 20 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000006 1 21 '2D [1H,1H]-COSY' 1 $sample_1 bmse000006 1 22 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000006 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 bmse000006 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 13 155.370 1 C1 bmse000006 1 2 1 1 1 C3 C 13 142.515 1 C2 bmse000006 1 3 1 1 1 C1 C 13 67.854 1 C3 bmse000006 1 4 1 1 1 C1 C 13 67.816 1 C3 bmse000006 1 5 1 1 1 C5 C 13 121.080 1 C4 bmse000006 1 6 1 1 1 C8 C 13 158.037 1 C5 bmse000006 1 7 1 1 1 C9 C 13 151.537 1 C6 bmse000006 1 8 1 1 1 C4 C 13 86.618 1 C7 bmse000006 1 9 1 1 1 C4 C 13 86.551 1 C7 bmse000006 1 10 1 1 1 C6 C 13 72.912 1 C8 bmse000006 1 11 1 1 1 C7 C 13 77.042 1 C9 bmse000006 1 12 1 1 1 C10 C 13 89.538 1 C10 bmse000006 1 13 1 1 1 H34 H 1 8.122 1 H32 bmse000006 1 14 1 1 1 H35 H 1 8.492 1 H33 bmse000006 1 15 1 1 1 H32 H 1 4.290 1 H34 bmse000006 1 16 1 1 1 H33 H 1 4.290 1 H35 bmse000006 1 17 1 1 1 H36 H 1 4.426 1 H36 bmse000006 1 18 1 1 1 H37 H 1 4.639 1 H37 bmse000006 1 19 1 1 1 H38 H 1 4.795 1 H38 bmse000006 1 20 1 1 1 H39 H 1 6.104 1 H39 bmse000006 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 bmse000006 _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 bmse000006 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 bmse000006 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000006 1 2 bmse000006 1 3 bmse000006 1 4 bmse000006 1 5 bmse000006 1 6 bmse000006 1 7 bmse000006 1 8 bmse000006 1 9 bmse000006 1 10 bmse000006 1 11 bmse000006 1 12 bmse000006 1 13 bmse000006 1 14 bmse000006 1 15 bmse000006 1 16 bmse000006 1 17 bmse000006 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 0.91 Height bmse000006 1 2 1.23 Height bmse000006 1 3 0.65 Height bmse000006 1 4 0.66 Height bmse000006 1 5 0.24 Height bmse000006 1 6 0.33 Height bmse000006 1 7 0.23 Height bmse000006 1 8 0.41 Height bmse000006 1 9 0.11 Height bmse000006 1 10 0.11 Height bmse000006 1 11 0.12 Height bmse000006 1 12 0.19 Height bmse000006 1 13 0.18 Height bmse000006 1 14 0.25 Height bmse000006 1 15 0.18 Height bmse000006 1 16 0.12 Height bmse000006 1 17 0.15 Height bmse000006 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 8.5470 bmse000006 1 2 1 8.2566 bmse000006 1 3 1 6.1444 bmse000006 1 4 1 6.1325 bmse000006 1 5 1 4.6333 bmse000006 1 6 1 4.6255 bmse000006 1 7 1 4.6164 bmse000006 1 8 1 4.3932 bmse000006 1 9 1 4.3107 bmse000006 1 10 1 4.3060 bmse000006 1 11 1 4.2976 bmse000006 1 12 1 4.2870 bmse000006 1 13 1 4.2741 bmse000006 1 14 1 4.2061 bmse000006 1 15 1 4.1987 bmse000006 1 16 1 4.1889 bmse000006 1 17 1 4.1823 bmse000006 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 bmse000006 _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 bmse000006 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 bmse000006 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000006 2 2 bmse000006 2 3 bmse000006 2 4 bmse000006 2 5 bmse000006 2 6 bmse000006 2 7 bmse000006 2 8 bmse000006 2 9 bmse000006 2 10 bmse000006 2 11 bmse000006 2 12 bmse000006 2 13 bmse000006 2 14 bmse000006 2 15 bmse000006 2 16 bmse000006 2 17 bmse000006 2 18 bmse000006 2 19 bmse000006 2 20 bmse000006 2 21 bmse000006 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 6.13 Height bmse000006 2 2 8.00 Height bmse000006 2 3 4.19 Height bmse000006 2 4 4.30 Height bmse000006 2 5 1.61 Height bmse000006 2 6 2.13 Height bmse000006 2 7 1.59 Height bmse000006 2 8 2.61 Height bmse000006 2 9 0.68 Height bmse000006 2 10 0.71 Height bmse000006 2 11 0.76 Height bmse000006 2 12 1.23 Height bmse000006 2 13 1.12 Height bmse000006 2 14 1.19 Height bmse000006 2 15 1.01 Height bmse000006 2 16 1.08 Height bmse000006 2 17 1.57 Height bmse000006 2 18 1.15 Height bmse000006 2 19 0.82 Height bmse000006 2 20 0.99 Height bmse000006 2 21 0.68 Height bmse000006 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 8.5456 bmse000006 2 2 1 8.2548 bmse000006 2 3 1 6.1440 bmse000006 2 4 1 6.1320 bmse000006 2 5 1 4.6317 bmse000006 2 6 1 4.6243 bmse000006 2 7 1 4.6147 bmse000006 2 8 1 4.3933 bmse000006 2 9 1 4.3103 bmse000006 2 10 1 4.3056 bmse000006 2 11 1 4.2979 bmse000006 2 12 1 4.2870 bmse000006 2 13 1 4.2821 bmse000006 2 14 1 4.2742 bmse000006 2 15 1 4.2697 bmse000006 2 16 1 4.2131 bmse000006 2 17 1 4.2067 bmse000006 2 18 1 4.1993 bmse000006 2 19 1 4.1898 bmse000006 2 20 1 4.1829 bmse000006 2 21 1 4.1759 bmse000006 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 bmse000006 _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 bmse000006 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 bmse000006 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000006 3 2 bmse000006 3 3 bmse000006 3 4 bmse000006 3 5 bmse000006 3 6 bmse000006 3 7 bmse000006 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 0.5 integration bmse000006 3 2 0.5 integration bmse000006 3 3 0.5 integration bmse000006 3 4 0.5 integration bmse000006 3 5 0.5 integration bmse000006 3 6 0.5 integration bmse000006 3 7 0.5 integration bmse000006 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 8.492 s bmse000006 3 2 1 8.122 s bmse000006 3 3 1 6.104 d bmse000006 3 4 1 4.795 t bmse000006 3 5 1 4.639 t bmse000006 3 6 1 4.426 s bmse000006 3 7 1 4.290 m bmse000006 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.492 1 1 1 1 H35 1 bmse000006 3 2 1 8.122 1 1 1 1 H34 1 bmse000006 3 3 1 6.104 1 1 1 1 H39 0.5 bmse000006 3 4 1 4.795 1 1 1 1 H38 1 bmse000006 3 5 1 4.639 1 1 1 1 H37 1 bmse000006 3 6 1 4.426 1 1 1 1 H36 1 bmse000006 3 7 1 4.290 1 1 1 1 H32 2 bmse000006 3 7 1 4.290 1 1 1 1 H33 2 bmse000006 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000006 3 2 bmse000006 3 3 bmse000006 3 4 bmse000006 3 5 bmse000006 3 6 bmse000006 3 7 bmse000006 3 8 bmse000006 3 9 bmse000006 3 10 bmse000006 3 11 bmse000006 3 12 bmse000006 3 13 bmse000006 3 14 bmse000006 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 45012412 Height bmse000006 3 2 62371772 Height bmse000006 3 3 58531016 Height bmse000006 3 4 59141696 Height bmse000006 3 5 11780255 Height bmse000006 3 6 21388966 Height bmse000006 3 7 13248125 Height bmse000006 3 8 23726178 Height bmse000006 3 9 36927560 Height bmse000006 3 10 23462630 Height bmse000006 3 11 43512476 Height bmse000006 3 12 13287164 Height bmse000006 3 13 27686298 Height bmse000006 3 14 24729016 Height bmse000006 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 8.543 bmse000006 3 2 1 8.327 bmse000006 3 3 1 6.093 bmse000006 3 4 1 6.083 bmse000006 3 5 1 4.698 bmse000006 3 6 1 4.688 bmse000006 3 7 1 4.679 bmse000006 3 8 1 4.562 bmse000006 3 9 1 4.554 bmse000006 3 10 1 4.547 bmse000006 3 11 1 4.426 bmse000006 3 12 1 4.361 bmse000006 3 13 1 4.340 bmse000006 3 14 1 4.308 bmse000006 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 bmse000006 _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 bmse000006 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 bmse000006 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000006 4 2 bmse000006 4 3 bmse000006 4 4 bmse000006 4 5 bmse000006 4 6 bmse000006 4 7 bmse000006 4 8 bmse000006 4 9 bmse000006 4 10 bmse000006 4 11 bmse000006 4 12 bmse000006 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 1 158.037 bmse000006 4 2 1 155.370 bmse000006 4 3 1 151.537 bmse000006 4 4 1 142.515 bmse000006 4 5 1 121.080 bmse000006 4 6 1 89.538 bmse000006 4 7 1 86.618 bmse000006 4 8 1 86.551 bmse000006 4 9 1 77.042 bmse000006 4 10 1 72.912 bmse000006 4 11 1 67.854 bmse000006 4 12 1 67.816 bmse000006 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 1 158.037 1 1 1 1 C8 bmse000006 4 2 1 155.370 1 1 1 1 C2 bmse000006 4 3 1 151.537 1 1 1 1 C9 bmse000006 4 4 1 142.515 1 1 1 1 C3 bmse000006 4 5 1 121.080 1 1 1 1 C5 bmse000006 4 6 1 89.538 1 1 1 1 C10 bmse000006 4 7 1 86.618 1 1 1 1 C4 bmse000006 4 8 1 86.551 1 1 1 1 C4 bmse000006 4 9 1 77.042 1 1 1 1 C7 bmse000006 4 10 1 72.912 1 1 1 1 C6 bmse000006 4 11 1 67.854 1 1 1 1 C1 bmse000006 4 12 1 67.816 1 1 1 1 C1 bmse000006 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000006 4 2 bmse000006 4 3 bmse000006 4 4 bmse000006 4 5 bmse000006 4 6 bmse000006 4 7 bmse000006 4 8 bmse000006 4 9 bmse000006 4 10 bmse000006 4 11 bmse000006 4 12 bmse000006 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 52993288 Height bmse000006 4 2 24699124 Height bmse000006 4 3 62200936 Height bmse000006 4 4 21967314 Height bmse000006 4 5 15704277 Height bmse000006 4 6 99368344 Height bmse000006 4 7 41360924 Height bmse000006 4 8 40437792 Height bmse000006 4 9 129982952 Height bmse000006 4 10 121264552 Height bmse000006 4 11 33952912 Height bmse000006 4 12 30597504 Height bmse000006 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 1 153.900 bmse000006 4 2 1 150.896 bmse000006 4 3 1 149.919 bmse000006 4 4 1 144.227 bmse000006 4 5 1 120.829 bmse000006 4 6 1 90.285 bmse000006 4 7 1 86.792 bmse000006 4 8 1 86.727 bmse000006 4 9 1 77.593 bmse000006 4 10 1 72.936 bmse000006 4 11 1 67.974 bmse000006 4 12 1 67.941 bmse000006 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 bmse000006 _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 bmse000006 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 bmse000006 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000006 5 2 bmse000006 5 3 bmse000006 5 4 bmse000006 5 5 bmse000006 5 6 bmse000006 5 7 bmse000006 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 1 155.370 bmse000006 5 2 1 142.516 bmse000006 5 3 1 89.541 bmse000006 5 4 1 86.622 bmse000006 5 5 1 86.553 bmse000006 5 6 1 77.046 bmse000006 5 7 1 72.915 bmse000006 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 1 155.370 1 1 1 1 C2 bmse000006 5 2 1 142.516 1 1 1 1 C3 bmse000006 5 3 1 89.541 1 1 1 1 C10 bmse000006 5 4 1 86.622 1 1 1 1 C4 bmse000006 5 5 1 86.553 1 1 1 1 C4 bmse000006 5 6 1 77.046 1 1 1 1 C7 bmse000006 5 7 1 72.915 1 1 1 1 C6 bmse000006 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 bmse000006 _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 bmse000006 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 bmse000006 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000006 6 2 bmse000006 6 3 bmse000006 6 4 bmse000006 6 5 bmse000006 6 6 bmse000006 6 7 bmse000006 6 8 bmse000006 6 9 bmse000006 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 1 155.367 positive bmse000006 6 2 1 142.513 positive bmse000006 6 3 1 89.538 positive bmse000006 6 4 1 86.620 positive bmse000006 6 5 1 86.550 positive bmse000006 6 6 1 77.043 positive bmse000006 6 7 1 72.912 positive bmse000006 6 8 1 67.854 negative bmse000006 6 9 1 67.817 negative bmse000006 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 1 155.367 1 1 1 1 C2 bmse000006 6 2 1 142.513 1 1 1 1 C3 bmse000006 6 3 1 89.538 1 1 1 1 C10 bmse000006 6 4 1 86.620 1 1 1 1 C4 bmse000006 6 5 1 86.550 1 1 1 1 C4 bmse000006 6 6 1 77.043 1 1 1 1 C7 bmse000006 6 7 1 72.912 1 1 1 1 C6 bmse000006 6 8 1 67.854 1 1 1 1 C1 bmse000006 6 9 1 67.817 1 1 1 1 C1 bmse000006 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 bmse000006 _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 bmse000006 7 2 C 13 'Full C' 21368.2437063426 bmse000006 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 bmse000006 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000006 7 2 bmse000006 7 3 bmse000006 7 4 bmse000006 7 5 bmse000006 7 6 bmse000006 7 7 bmse000006 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 8.123 1JCH bmse000006 7 1 2 155.399 1JCH bmse000006 7 2 1 8.492 1JCH bmse000006 7 2 2 142.504 1JCH bmse000006 7 3 1 6.105 1JCH bmse000006 7 3 2 89.562 1JCH bmse000006 7 4 1 4.427 1JCH bmse000006 7 4 2 86.572 1JCH bmse000006 7 5 1 4.797 1JCH bmse000006 7 5 2 76.996 1JCH bmse000006 7 6 1 4.640 1JCH bmse000006 7 6 2 72.893 1JCH bmse000006 7 7 1 4.294 1JCH bmse000006 7 7 2 67.844 1JCH bmse000006 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 8.123 1 1 1 1 H34 bmse000006 7 1 2 155.399 1 1 1 1 C2 bmse000006 7 2 1 8.492 1 1 1 1 H35 bmse000006 7 2 2 142.504 1 1 1 1 C3 bmse000006 7 3 1 6.105 1 1 1 1 H39 bmse000006 7 3 2 89.562 1 1 1 1 C10 bmse000006 7 4 1 4.427 1 1 1 1 H36 bmse000006 7 4 2 86.572 1 1 1 1 C4 bmse000006 7 5 1 4.797 1 1 1 1 H38 bmse000006 7 5 2 76.996 1 1 1 1 C7 bmse000006 7 6 1 4.640 1 1 1 1 H37 bmse000006 7 6 2 72.893 1 1 1 1 C6 bmse000006 7 7 1 4.294 1 1 1 1 H32 bmse000006 7 7 1 4.294 1 1 1 1 H33 bmse000006 7 7 2 67.844 1 1 1 1 C1 bmse000006 7 stop_ save_ save_spectral_peak_1Hp5_pH4.13 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5_pH4.13 _Spectral_peak_list.Entry_ID bmse000006 _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 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 bmse000006 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 bmse000006 8 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000006 8 2 bmse000006 8 3 bmse000006 8 4 bmse000006 8 5 bmse000006 8 6 bmse000006 8 7 bmse000006 8 8 bmse000006 8 9 bmse000006 8 10 bmse000006 8 11 bmse000006 8 12 bmse000006 8 13 bmse000006 8 14 bmse000006 8 15 bmse000006 8 16 bmse000006 8 17 bmse000006 8 18 bmse000006 8 19 bmse000006 8 20 bmse000006 8 21 bmse000006 8 22 bmse000006 8 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 5.50 Height bmse000006 8 2 6.49 Height bmse000006 8 3 3.58 Height bmse000006 8 4 3.59 Height bmse000006 8 5 1.20 Height bmse000006 8 6 1.57 Height bmse000006 8 7 1.20 Height bmse000006 8 8 2.11 Height bmse000006 8 9 0.55 Height bmse000006 8 10 0.58 Height bmse000006 8 11 0.63 Height bmse000006 8 12 0.70 Height bmse000006 8 13 1.00 Height bmse000006 8 14 0.92 Height bmse000006 8 15 0.98 Height bmse000006 8 16 0.83 Height bmse000006 8 17 0.89 Height bmse000006 8 18 1.30 Height bmse000006 8 19 0.95 Height bmse000006 8 20 0.68 Height bmse000006 8 21 0.83 Height bmse000006 8 22 0.57 Height bmse000006 8 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 8.5475 bmse000006 8 2 1 8.2565 bmse000006 8 3 1 6.1444 bmse000006 8 4 1 6.1325 bmse000006 8 5 1 4.6344 bmse000006 8 6 1 4.6266 bmse000006 8 7 1 4.6173 bmse000006 8 8 1 4.3928 bmse000006 8 9 1 4.3111 bmse000006 8 10 1 4.3061 bmse000006 8 11 1 4.2983 bmse000006 8 12 1 4.2923 bmse000006 8 13 1 4.2875 bmse000006 8 14 1 4.2826 bmse000006 8 15 1 4.2746 bmse000006 8 16 1 4.2698 bmse000006 8 17 1 4.2120 bmse000006 8 18 1 4.2054 bmse000006 8 19 1 4.1980 bmse000006 8 20 1 4.1885 bmse000006 8 21 1 4.1816 bmse000006 8 22 1 4.1747 bmse000006 8 stop_ save_ save_spectral_peak_1H_2_pH4p13 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2_pH4p13 _Spectral_peak_list.Entry_ID bmse000006 _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 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 bmse000006 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 bmse000006 9 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000006 9 2 bmse000006 9 3 bmse000006 9 4 bmse000006 9 5 bmse000006 9 6 bmse000006 9 7 bmse000006 9 8 bmse000006 9 9 bmse000006 9 10 bmse000006 9 11 bmse000006 9 12 bmse000006 9 13 bmse000006 9 14 bmse000006 9 15 bmse000006 9 16 bmse000006 9 17 bmse000006 9 18 bmse000006 9 19 bmse000006 9 20 bmse000006 9 21 bmse000006 9 22 bmse000006 9 23 bmse000006 9 24 bmse000006 9 25 bmse000006 9 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 12.99 Height bmse000006 9 2 15.00 Height bmse000006 9 3 8.15 Height bmse000006 9 4 8.15 Height bmse000006 9 5 2.93 Height bmse000006 9 6 3.72 Height bmse000006 9 7 3.54 Height bmse000006 9 8 2.92 Height bmse000006 9 9 3.57 Height bmse000006 9 10 4.82 Height bmse000006 9 11 3.48 Height bmse000006 9 12 1.31 Height bmse000006 9 13 1.38 Height bmse000006 9 14 1.50 Height bmse000006 9 15 1.64 Height bmse000006 9 16 2.33 Height bmse000006 9 17 2.14 Height bmse000006 9 18 2.28 Height bmse000006 9 19 1.93 Height bmse000006 9 20 2.08 Height bmse000006 9 21 2.95 Height bmse000006 9 22 2.20 Height bmse000006 9 23 1.57 Height bmse000006 9 24 1.89 Height bmse000006 9 25 1.30 Height bmse000006 9 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 8.5469 bmse000006 9 2 1 8.2544 bmse000006 9 3 1 6.1436 bmse000006 9 4 1 6.1317 bmse000006 9 5 1 4.6348 bmse000006 9 6 1 4.6274 bmse000006 9 7 1 4.6253 bmse000006 9 8 1 4.6177 bmse000006 9 9 1 4.3981 bmse000006 9 10 1 4.3930 bmse000006 9 11 1 4.3880 bmse000006 9 12 1 4.3116 bmse000006 9 13 1 4.3065 bmse000006 9 14 1 4.2988 bmse000006 9 15 1 4.2931 bmse000006 9 16 1 4.2880 bmse000006 9 17 1 4.2830 bmse000006 9 18 1 4.2750 bmse000006 9 19 1 4.2703 bmse000006 9 20 1 4.2124 bmse000006 9 21 1 4.2058 bmse000006 9 22 1 4.1984 bmse000006 9 23 1 4.1890 bmse000006 9 24 1 4.1811 bmse000006 9 25 1 4.1749 bmse000006 9 stop_ save_