data_bmse000175 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000175 _Entry.Title inosine_5_monophosphate _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000175 _Entry.BMRB_internal_directory_name inosine_5_monophosphate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000175 2 Ian Lewis ? bmse000175 3 Francisca Jofre ? bmse000175 4 Mark Anderson E. bmse000175 5 John Markley L. bmse000175 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 bmse000175 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000175 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000175 '1H chemical shifts' 8 bmse000175 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' bmse000175 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000175 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000175 4 . . 2007-10-24 2006-02-23 update Author 'Transitions and assignments provided by Francisca Jofre' bmse000175 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000175 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000175 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000175 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000175 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000175 10 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000175 11 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000175 12 . . 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000175 13 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000175 14 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000175 15 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000175 16 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000175 17 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000175 18 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164998 to database loop' bmse000175 19 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000175 20 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000175 21 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000175 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000175 _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. bmse000175 1 2 T. Barrett T. ? bmse000175 1 3 D. Benson D. A. bmse000175 1 4 S. Bryant S. H. bmse000175 1 5 K. Canese K. ? bmse000175 1 6 V. Chetvenin V. ? bmse000175 1 7 D. Church D. M. bmse000175 1 8 M. DiCuccio M. ? bmse000175 1 9 R. Edgar R. ? bmse000175 1 10 S. Federhen S. ? bmse000175 1 11 L. Geer L. Y. bmse000175 1 12 W. Helmberg W. ? bmse000175 1 13 Y. Kapustin Y. ? bmse000175 1 14 D. Kenton D. L. bmse000175 1 15 O. Khovayko O. ? bmse000175 1 16 D. Lipman D. J. bmse000175 1 17 T. Madden T. L. bmse000175 1 18 D. Maglott D. R. bmse000175 1 19 J. Ostell J. ? bmse000175 1 20 K. Pruitt K. D. bmse000175 1 21 G. Schuler G. D. bmse000175 1 22 L. Schriml L. M. bmse000175 1 23 E. Sequeira E. ? bmse000175 1 24 S. Sherry S. T. bmse000175 1 25 K. Sirotkin K. ? bmse000175 1 26 A. Souvorov A. ? bmse000175 1 27 G. Starchenko G. ? bmse000175 1 28 T. Suzek T. O. bmse000175 1 29 R. Tatusov R. ? bmse000175 1 30 T. Tatusova T. A. bmse000175 1 31 L. Bagner L. ? bmse000175 1 32 E. Yaschenko E. ? bmse000175 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000175 _Assembly.ID 1 _Assembly.Name "Inosine 5'-monophosphate" _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 inosine_5_monophosphate 1 $inosine_5_monophosphate yes native no no bmse000175 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_inosine_5_monophosphate _Entity.Sf_category entity _Entity.Sf_framecode inosine_5_monophosphate _Entity.Entry_ID bmse000175 _Entity.ID 1 _Entity.Name "Inosine 5'-monophosphate" _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 bmse000175 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 bmse000175 _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 $inosine_5_monophosphate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000175 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 bmse000175 _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 $inosine_5_monophosphate 'chemical synthesis' bmse000175 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 bmse000175 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name "Inosine 5'-monophosphate" _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H13 N4 O8 P' _Chem_comp.Formula_weight 348.2059810000 _Chem_comp.Formula_mono_iso_wt_nat 348.047099925 _Chem_comp.Formula_mono_iso_wt_13C 358.080648303 _Chem_comp.Formula_mono_iso_wt_15N 352.035239498 _Chem_comp.Formula_mono_iso_wt_13C_15N 362.0687878757 _Chem_comp.Image_file_name bmse000175.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000175.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 "5'-INOSINIC ACID" synonym bmse000175 1 'Inosine monophosphate' synonym bmse000175 1 IMP synonym bmse000175 1 "Inosine 5'-monophosphate" synonym bmse000175 1 'Inosinic acid' synonym bmse000175 1 5'-Inosinate synonym bmse000175 1 "5'-Inosine monophosphate" synonym bmse000175 1 5'-IMP synonym bmse000175 1 "Inosine-5'-monophosphoric acid" synonym bmse000175 1 "Inosine 5'-phosphate" synonym bmse000175 1 "5'-Inosinic acid" synonym bmse000175 1 "Inosine 5'-Monophosphoric acid" synonym bmse000175 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/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; INCHI na na bmse000175 1 InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHI ALATIS 3.003 bmse000175 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)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxyphosphonic acid' IUPAC bmse000175 1 '[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methoxyphosphonic acid' IUPAC_TRADITIONAL bmse000175 1 '[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methoxyphosphonic acid' IUPAC_CAS bmse000175 1 '[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methoxyphosphonic acid' IUPAC_OPENEYE bmse000175 1 '[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxyphosphonic acid' IUPAC_SYSTEMATIC bmse000175 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O bmse000175 1 canonical C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O bmse000175 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 -2.2150 1 bmse000175 1 C3 C 5.2619 -2.7150 2 bmse000175 1 C1 C 4.6844 1.6098 3 bmse000175 1 C5 C 3.7321 -3.2150 4 bmse000175 1 C8 C 3.7321 -2.2150 5 bmse000175 1 C9 C 2.8660 -3.7150 6 bmse000175 1 C4 C 4.9917 0.6582 7 bmse000175 1 C6 C 5.9423 0.3476 8 bmse000175 1 C7 C 5.9405 -0.6524 9 bmse000175 1 C10 C 4.9889 -0.9598 10 bmse000175 1 N11 N 2.8660 -1.7150 11 bmse000175 1 N12 N 2.0000 -3.2150 12 bmse000175 1 N13 N 4.6783 -3.5198 13 bmse000175 1 N14 N 4.6783 -1.9103 14 bmse000175 1 O15 O 6.7523 0.9340 15 bmse000175 1 O16 O 6.7485 -1.2416 16 bmse000175 1 O18 O 4.7400 4.2550 17 bmse000175 1 O19 O 5.9990 3.6108 18 bmse000175 1 O17 O 2.8660 -4.7150 19 bmse000175 1 O20 O 4.0958 2.9960 20 bmse000175 1 O22 O 4.4025 -0.1497 21 bmse000175 1 O21 O 5.3548 2.3518 22 bmse000175 1 P23 P 5.0474 3.3034 23 bmse000175 1 H26 H 1.4631 -1.9050 24 bmse000175 1 H27 H 5.8819 -2.7150 25 bmse000175 1 H24 H 4.3035 2.0991 26 bmse000175 1 H25 H 4.1364 1.3197 27 bmse000175 1 H28 H 4.3795 0.7563 28 bmse000175 1 H29 H 6.4942 0.0652 29 bmse000175 1 H30 H 6.4934 -0.3719 30 bmse000175 1 H31 H 5.4266 -1.3989 31 bmse000175 1 H32 H 2.8660 -1.0950 32 bmse000175 1 H33 H 7.3182 0.6808 33 bmse000175 1 H34 H 7.3154 -0.9904 34 bmse000175 1 H35 H 5.1557 4.7150 35 bmse000175 1 H36 H 6.1290 4.2170 36 bmse000175 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 bmse000175 1 C3 C2 BMRB bmse000175 1 C1 C3 BMRB bmse000175 1 C5 C4 BMRB bmse000175 1 C8 C5 BMRB bmse000175 1 C9 C6 BMRB bmse000175 1 C4 C7 BMRB bmse000175 1 C6 C8 BMRB bmse000175 1 C7 C9 BMRB bmse000175 1 C10 C10 BMRB bmse000175 1 N11 N11 BMRB bmse000175 1 N12 N12 BMRB bmse000175 1 N13 N13 BMRB bmse000175 1 N14 N14 BMRB bmse000175 1 O15 O15 BMRB bmse000175 1 O16 O16 BMRB bmse000175 1 O18 O17 BMRB bmse000175 1 O19 O18 BMRB bmse000175 1 O17 O19 BMRB bmse000175 1 O20 O20 BMRB bmse000175 1 O22 O21 BMRB bmse000175 1 O21 O22 BMRB bmse000175 1 P23 P23 BMRB bmse000175 1 H26 H24 BMRB bmse000175 1 H27 H25 BMRB bmse000175 1 H24 H26 BMRB bmse000175 1 H25 H27 BMRB bmse000175 1 H28 H28 BMRB bmse000175 1 H29 H29 BMRB bmse000175 1 H30 H30 BMRB bmse000175 1 H31 H31 BMRB bmse000175 1 H32 H32 BMRB bmse000175 1 H33 H33 BMRB bmse000175 1 H34 H34 BMRB bmse000175 1 H35 H35 BMRB bmse000175 1 H36 H36 BMRB bmse000175 1 C2 C2 ALATIS bmse000175 1 C3 C3 ALATIS bmse000175 1 C1 C1 ALATIS bmse000175 1 C5 C5 ALATIS bmse000175 1 C8 C8 ALATIS bmse000175 1 C9 C9 ALATIS bmse000175 1 C4 C4 ALATIS bmse000175 1 C6 C6 ALATIS bmse000175 1 C7 C7 ALATIS bmse000175 1 C10 C10 ALATIS bmse000175 1 N11 N11 ALATIS bmse000175 1 N12 N12 ALATIS bmse000175 1 N13 N13 ALATIS bmse000175 1 N14 N14 ALATIS bmse000175 1 O15 O15 ALATIS bmse000175 1 O16 O16 ALATIS bmse000175 1 O18 O18 ALATIS bmse000175 1 O19 O19 ALATIS bmse000175 1 O17 O17 ALATIS bmse000175 1 O20 O20 ALATIS bmse000175 1 O22 O22 ALATIS bmse000175 1 O21 O21 ALATIS bmse000175 1 P23 P23 ALATIS bmse000175 1 H26 H26 ALATIS bmse000175 1 H27 H27 ALATIS bmse000175 1 H24 H24 ALATIS bmse000175 1 H25 H25 ALATIS bmse000175 1 H28 H28 ALATIS bmse000175 1 H29 H29 ALATIS bmse000175 1 H30 H30 ALATIS bmse000175 1 H31 H31 ALATIS bmse000175 1 H32 H32 ALATIS bmse000175 1 H33 H33 ALATIS bmse000175 1 H34 H34 ALATIS bmse000175 1 H35 H35 ALATIS bmse000175 1 H36 H36 ALATIS bmse000175 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 SING C2 N11 bmse000175 1 2 covalent DOUB C2 N12 bmse000175 1 3 covalent SING C2 H26 bmse000175 1 4 covalent DOUB C3 N13 bmse000175 1 5 covalent SING C3 N14 bmse000175 1 6 covalent SING C3 H27 bmse000175 1 7 covalent SING C4 C1 bmse000175 1 8 covalent SING C1 O21 bmse000175 1 9 covalent SING C1 H24 bmse000175 1 10 covalent SING C1 H25 bmse000175 1 11 covalent DOUB C5 C8 bmse000175 1 12 covalent SING C5 C9 bmse000175 1 13 covalent SING C5 N13 bmse000175 1 14 covalent SING C8 N11 bmse000175 1 15 covalent SING C8 N14 bmse000175 1 16 covalent SING C9 N12 bmse000175 1 17 covalent DOUB C9 O17 bmse000175 1 18 covalent SING C4 C6 bmse000175 1 19 covalent SING C4 O22 bmse000175 1 20 covalent SING C4 H28 bmse000175 1 21 covalent SING C6 C7 bmse000175 1 22 covalent SING C6 O15 bmse000175 1 23 covalent SING C6 H29 bmse000175 1 24 covalent SING C7 C10 bmse000175 1 25 covalent SING C7 O16 bmse000175 1 26 covalent SING C7 H30 bmse000175 1 27 covalent SING C10 N14 bmse000175 1 28 covalent SING C10 O22 bmse000175 1 29 covalent SING C10 H31 bmse000175 1 30 covalent SING N11 H32 bmse000175 1 31 covalent SING O15 H33 bmse000175 1 32 covalent SING O16 H34 bmse000175 1 33 covalent SING O18 P23 bmse000175 1 34 covalent SING O18 H35 bmse000175 1 35 covalent SING O19 P23 bmse000175 1 36 covalent SING O19 H36 bmse000175 1 37 covalent DOUB O20 P23 bmse000175 1 38 covalent SING O21 P23 bmse000175 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 85164998 sid "Inosine 5'-monophosphate" 'matching entry' bmse000175 1 no PubChem 151738 sid "Inosine 5'-monophosphate" 'matching entry' bmse000175 1 no PubChem 8582 cid "Inosine 5'-monophosphate" 'matching entry' bmse000175 1 no PubChem 3430 sid "Inosine 5'-monophosphate" 'matching entry' bmse000175 1 no KEGG C00130 'compound ID' "Inosine 5'-monophosphate" 'matching entry' bmse000175 1 no 'CAS Registry' 131-99-7 'registry number' "Inosine 5'-monophosphate" 'matching entry' bmse000175 1 no 'CAS Registry' 138240-72-9 'registry number' "Inosine 5'-monophosphate" 'matching entry' bmse000175 1 no 'CAS Registry' 485-83-6 'registry number' "Inosine 5'-monophosphate" 'matching entry' bmse000175 1 no CHEBI 17202 ? "Inosine 5'-monophosphate" 'matching entry' bmse000175 1 no EINECS 205-045-1 ? "Inosine 5'-monophosphate" 'matching entry' bmse000175 1 no PDB IMP 'Chemical Component' "Inosine 5'-monophosphate" 'matching entry' bmse000175 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 bmse000175 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000175 _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.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 IMP 'natural abundance' 1 $inosine_5_monophosphate Solute 100 mM Acros "Inosine 5'-monophosphate, disodium salt hydrate" 226260050 bmse000175 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000175 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000175 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000175 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000175 1 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 bmse000175 _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 bmse000175 1 temperature 298 K bmse000175 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000175 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000175 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000175 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000175 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000175 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000175 2 Processing bmse000175 2 'Data analysis' bmse000175 2 'Peak picking' bmse000175 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000175 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000175 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000175 3 'Peak picking' bmse000175 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000175 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000175 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000175 4 'Peak picking' bmse000175 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000175 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000175 _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' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000175 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000175 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000175 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000175 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000175 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000175 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/set01/ 'NMR experiment directory' bmse000175 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000175 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000175 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000175 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000175 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000175 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000175 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000175 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000175 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000175 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000175 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000175 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000175 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000175 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000175 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000175 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000175 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 bmse000175 _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 bmse000175 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000175 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 bmse000175 _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' 1 $sample_1 bmse000175 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000175 1 3 '1D 13C' 1 $sample_1 bmse000175 1 4 '1D DEPT90' 1 $sample_1 bmse000175 1 5 '1D DEPT135' 1 $sample_1 bmse000175 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000175 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_2 bmse000175 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 13 149.099 4 C1 bmse000175 1 2 1 1 1 C3 C 13 142.649 4 C2 bmse000175 1 3 1 1 1 C1 C 13 66.154 1 C3 bmse000175 1 4 1 1 1 C5 C 13 126.225 1 C4 bmse000175 1 5 1 1 1 C8 C 13 151.479 1 C5 bmse000175 1 6 1 1 1 C9 C 13 161.422 1 C6 bmse000175 1 7 1 1 1 C4 C 13 87.55 1 C7 bmse000175 1 8 1 1 1 C6 C 13 73.338 1 C8 bmse000175 1 9 1 1 1 C7 C 13 77.474 1 C9 bmse000175 1 10 1 1 1 C10 C 13 90.051 1 C10 bmse000175 1 11 1 1 1 H26 H 1 8.187 4 H24 bmse000175 1 12 1 1 1 H27 H 1 8.554 4 H25 bmse000175 1 13 1 1 1 H24 H 1 4.033 1 H26 bmse000175 1 14 1 1 1 H25 H 1 4.033 1 H27 bmse000175 1 15 1 1 1 H28 H 1 4.373 1 H28 bmse000175 1 16 1 1 1 H29 H 1 4.517 1 H29 bmse000175 1 17 1 1 1 H30 H 1 4.773 1 H30 bmse000175 1 18 1 1 1 H31 H 1 6.115 1 H31 bmse000175 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000175 1 1 2 bmse000175 1 2 11 bmse000175 1 2 12 bmse000175 1 stop_ save_ ######################### # Spectral peak lists # ######################### 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 bmse000175 _Spectral_peak_list.ID 1 _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' _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' 4807.69230769231 bmse000175 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_2 bmse000175 1 2 $software_4 bmse000175 1 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? bmse000175 1 2 ? bmse000175 1 3 ? bmse000175 1 4 ? bmse000175 1 5 ? bmse000175 1 6 ? bmse000175 1 7 sd bmse000175 1 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 8.554 s bmse000175 1 2 1 8.187 s bmse000175 1 3 1 6.115 d bmse000175 1 4 1 4.773 t bmse000175 1 5 1 4.517 t bmse000175 1 6 1 4.373 s bmse000175 1 7 1 4.033 ? bmse000175 1 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_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 8.554 1 1 1 H26 bmse000175 1 1 1 8.554 1 1 1 H27 bmse000175 1 2 1 8.187 1 1 1 H26 bmse000175 1 2 1 8.187 1 1 1 H27 bmse000175 1 3 1 6.115 1 1 1 H31 bmse000175 1 4 1 4.773 1 1 1 H30 bmse000175 1 5 1 4.517 1 1 1 H29 bmse000175 1 6 1 4.373 1 1 1 H28 bmse000175 1 7 1 4.033 1 1 1 H24 bmse000175 1 7 1 4.033 1 1 1 H25 bmse000175 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000175 1 2 bmse000175 1 3 bmse000175 1 4 bmse000175 1 5 bmse000175 1 6 bmse000175 1 7 bmse000175 1 8 bmse000175 1 9 bmse000175 1 10 bmse000175 1 11 bmse000175 1 12 bmse000175 1 13 bmse000175 1 14 bmse000175 1 15 bmse000175 1 16 bmse000175 1 17 bmse000175 1 18 bmse000175 1 19 bmse000175 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 4.117 Height bmse000175 1 2 4.472 Height bmse000175 1 3 2.032 Height bmse000175 1 4 2.094 Height bmse000175 1 5 1.961 Height bmse000175 1 6 2.310 Height bmse000175 1 7 1.387 Height bmse000175 1 8 1.133 Height bmse000175 1 9 1.591 Height bmse000175 1 10 1.176 Height bmse000175 1 11 1.313 Height bmse000175 1 12 1.306 Height bmse000175 1 13 0.367 Height bmse000175 1 14 1.044 Height bmse000175 1 15 2.075 Height bmse000175 1 16 1.839 Height bmse000175 1 17 0.964 Height bmse000175 1 18 0.354 Height bmse000175 1 19 0.338 Height bmse000175 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 8.554 bmse000175 1 2 1 8.187 bmse000175 1 3 1 6.122 bmse000175 1 4 1 6.108 bmse000175 1 5 1 4.786 bmse000175 1 6 1 4.773 bmse000175 1 7 1 4.759 bmse000175 1 8 1 4.527 bmse000175 1 9 1 4.516 bmse000175 1 10 1 4.505 bmse000175 1 11 1 4.376 bmse000175 1 12 1 4.371 bmse000175 1 13 1 4.059 bmse000175 1 14 1 4.048 bmse000175 1 15 1 4.039 bmse000175 1 16 1 4.030 bmse000175 1 17 1 4.017 bmse000175 1 18 1 4.000 bmse000175 1 19 1 -0.000 bmse000175 1 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 bmse000175 _Spectral_peak_list.ID 2 _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 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' 25062.656641604 bmse000175 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_2 bmse000175 2 2 $software_4 bmse000175 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000175 2 2 bmse000175 2 3 bmse000175 2 4 bmse000175 2 5 bmse000175 2 6 bmse000175 2 7 bmse000175 2 8 bmse000175 2 9 bmse000175 2 10 bmse000175 2 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 1 161.422 s bmse000175 2 2 1 151.479 s bmse000175 2 3 1 149.099 s bmse000175 2 4 1 142.649 s bmse000175 2 5 1 126.225 s bmse000175 2 6 1 90.051 s bmse000175 2 7 1 87.55 d bmse000175 2 8 1 77.474 s bmse000175 2 9 1 73.338 s bmse000175 2 10 1 66.154 d bmse000175 2 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_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 1 161.422 1 1 1 C9 bmse000175 2 2 1 151.479 1 1 1 C8 bmse000175 2 3 1 149.099 1 1 1 C2 bmse000175 2 3 1 149.099 1 1 1 C3 bmse000175 2 4 1 142.649 1 1 1 C2 bmse000175 2 4 1 142.649 1 1 1 C3 bmse000175 2 5 1 126.225 1 1 1 C5 bmse000175 2 6 1 90.051 1 1 1 C10 bmse000175 2 7 1 87.55 1 1 1 C4 bmse000175 2 8 1 77.474 1 1 1 C7 bmse000175 2 9 1 73.338 1 1 1 C6 bmse000175 2 10 1 66.154 1 1 1 C1 bmse000175 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000175 2 2 bmse000175 2 3 bmse000175 2 4 bmse000175 2 5 bmse000175 2 6 bmse000175 2 7 bmse000175 2 8 bmse000175 2 9 bmse000175 2 10 bmse000175 2 11 bmse000175 2 12 bmse000175 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 31.148 Height bmse000175 2 2 38.327 Height bmse000175 2 3 67.259 Height bmse000175 2 4 66.421 Height bmse000175 2 5 28.764 Height bmse000175 2 6 92.528 Height bmse000175 2 7 51.875 Height bmse000175 2 8 50.943 Height bmse000175 2 9 98.923 Height bmse000175 2 10 98.236 Height bmse000175 2 11 38.971 Height bmse000175 2 12 38.308 Height bmse000175 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 1 161.440 bmse000175 2 2 1 151.495 bmse000175 2 3 1 149.105 bmse000175 2 4 1 142.661 bmse000175 2 5 1 126.235 bmse000175 2 6 1 90.072 bmse000175 2 7 1 87.606 bmse000175 2 8 1 87.524 bmse000175 2 9 1 77.488 bmse000175 2 10 1 73.365 bmse000175 2 11 1 66.202 bmse000175 2 12 1 66.155 bmse000175 2 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 bmse000175 _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 4 _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' 17123.2876712329 bmse000175 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 2 $software_2 bmse000175 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000175 3 2 bmse000175 3 3 bmse000175 3 4 bmse000175 3 5 bmse000175 3 6 bmse000175 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 1 149.105 s bmse000175 3 2 1 142.654 s bmse000175 3 3 1 90.054 s bmse000175 3 4 1 87.545 d bmse000175 3 5 1 77.475 s bmse000175 3 6 1 73.343 s bmse000175 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_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 1 149.105 1 1 1 C2 bmse000175 3 1 1 149.105 1 1 1 C3 bmse000175 3 2 1 142.654 1 1 1 C2 bmse000175 3 2 1 142.654 1 1 1 C3 bmse000175 3 3 1 90.054 1 1 1 C10 bmse000175 3 4 1 87.545 1 1 1 C4 bmse000175 3 5 1 77.475 1 1 1 C7 bmse000175 3 6 1 73.343 1 1 1 C6 bmse000175 3 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 bmse000175 _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 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' 17123.2876712329 bmse000175 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 2 $software_2 bmse000175 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000175 4 2 bmse000175 4 3 bmse000175 4 4 bmse000175 4 5 bmse000175 4 6 bmse000175 4 7 bmse000175 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 149.099 positive s bmse000175 4 2 1 142.652 positive s bmse000175 4 3 1 90.054 positive s bmse000175 4 4 1 87.543 positive d bmse000175 4 5 1 77.472 positive s bmse000175 4 6 1 73.342 positive s bmse000175 4 7 1 66.163 negative d bmse000175 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_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 1 149.099 1 1 1 C2 bmse000175 4 1 1 149.099 1 1 1 C3 bmse000175 4 2 1 142.652 1 1 1 C2 bmse000175 4 2 1 142.652 1 1 1 C3 bmse000175 4 3 1 90.054 1 1 1 C10 bmse000175 4 4 1 87.543 1 1 1 C4 bmse000175 4 5 1 77.472 1 1 1 C7 bmse000175 4 6 1 73.342 1 1 1 C6 bmse000175 4 7 1 66.163 1 1 1 C1 bmse000175 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000175 _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 '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' 4807.69230769231 bmse000175 5 2 C 13 'Full C' 11068.0686220255 bmse000175 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 bmse000175 5 3 $software_3 bmse000175 5 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 '1 bond' bmse000175 5 2 ? bmse000175 5 3 ? bmse000175 5 4 ? bmse000175 5 5 ? bmse000175 5 6 ? bmse000175 5 7 '1 bond' bmse000175 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 8.556 bmse000175 5 1 2 142.597 bmse000175 5 2 1 8.19 bmse000175 5 2 2 149.034 bmse000175 5 3 1 6.118 bmse000175 5 3 2 89.966 bmse000175 5 4 1 4.777 bmse000175 5 4 2 77.396 bmse000175 5 5 1 4.52 bmse000175 5 5 2 73.194 bmse000175 5 6 1 4.377 bmse000175 5 6 2 87.431 bmse000175 5 7 1 4.038 bmse000175 5 7 2 66.097 bmse000175 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_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 8.556 1 1 1 H26 ? bmse000175 5 1 1 8.556 1 1 1 H27 ? bmse000175 5 1 2 142.597 1 1 1 C2 ? bmse000175 5 1 2 142.597 1 1 1 C3 ? bmse000175 5 2 1 8.19 1 1 1 H26 ? bmse000175 5 2 1 8.19 1 1 1 H27 ? bmse000175 5 2 2 149.034 1 1 1 C2 ? bmse000175 5 2 2 149.034 1 1 1 C3 ? bmse000175 5 3 1 6.118 1 1 1 H31 ? bmse000175 5 3 2 89.966 1 1 1 C10 'LRC 8' bmse000175 5 4 1 4.777 1 1 1 H30 ? bmse000175 5 4 2 77.396 1 1 1 C7 'LRC 7' bmse000175 5 5 1 4.52 1 1 1 H29 ? bmse000175 5 5 2 73.194 1 1 1 C6 'LRC 3' bmse000175 5 6 1 4.377 1 1 1 H28 ? bmse000175 5 6 2 87.431 1 1 1 C4 ? bmse000175 5 7 1 4.038 1 1 1 H24 ? bmse000175 5 7 1 4.038 1 1 1 H25 ? bmse000175 5 7 2 66.097 1 1 1 C1 ? bmse000175 5 stop_ save_