data_bmse000270 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000270 _Entry.Title GDP _Entry.Version_type update _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2012-11-09 _Entry.Original_release_date 2006-04-13 _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.Details ? _Entry.BMRB_internal_directory_name GDP loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Qiu Cui ? ? bmse000270 2 Ian Lewis ? ? bmse000270 3 Mark Anderson E. ? bmse000270 4 John Markley L. ? bmse000270 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 bmse000270 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000270 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 12 bmse000270 "1H chemical shifts" 7 bmse000270 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-04-13 2006-04-13 original BMRB "Original spectra from MMC" bmse000270 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000270 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000270 4 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000270 5 2008-03-27 2008-03-27 update BMRB "Removed bad HH_tocsy data" bmse000270 6 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000270 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000270 8 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000270 9 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000270 10 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000270 11 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000270 12 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000270 13 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000270 14 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000270 15 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000270 16 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000270 17 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000270 18 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000270 19 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165075 to database loop" bmse000270 20 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000270 21 2012-11-09 2012-11-09 update BMRB "removed existing spectral peaks" bmse000270 22 2012-11-09 2012-11-09 update BMRB "Updating assignments with fixed assignment file" bmse000270 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000270 _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 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000270 1 2 T. Barrett T. ? ? bmse000270 1 3 D. Benson D. A. ? bmse000270 1 4 S. Bryant S. H. ? bmse000270 1 5 K. Canese K. ? ? bmse000270 1 6 V. Chetvenin V. ? ? bmse000270 1 7 D. Church D. M. ? bmse000270 1 8 M. DiCuccio M. ? ? bmse000270 1 9 R. Edgar R. ? ? bmse000270 1 10 S. Federhen S. ? ? bmse000270 1 11 L. Geer L. Y. ? bmse000270 1 12 W. Helmberg W. ? ? bmse000270 1 13 Y. Kapustin Y. ? ? bmse000270 1 14 D. Kenton D. L. ? bmse000270 1 15 O. Khovayko O. ? ? bmse000270 1 16 D. Lipman D. J. ? bmse000270 1 17 T. Madden T. L. ? bmse000270 1 18 D. Maglott D. R. ? bmse000270 1 19 J. Ostell J. ? ? bmse000270 1 20 K. Pruitt K. D. ? bmse000270 1 21 G. Schuler G. D. ? bmse000270 1 22 L. Schriml L. M. ? bmse000270 1 23 E. Sequeira E. ? ? bmse000270 1 24 S. Sherry S. T. ? bmse000270 1 25 K. Sirotkin K. ? ? bmse000270 1 26 A. Souvorov A. ? ? bmse000270 1 27 G. Starchenko G. ? ? bmse000270 1 28 T. Suzek T. O. ? bmse000270 1 29 R. Tatusov R. ? ? bmse000270 1 30 T. Tatusova T. A. ? bmse000270 1 31 L. Bagner L. ? ? bmse000270 1 32 E. Yaschenko E. ? ? bmse000270 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000270 _Assembly.ID 1 _Assembly.Name GDP _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _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.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 GDP 1 $GDP yes native no no . . . bmse000270 1 stop_ save_ save_GDP _Entity.Sf_category entity _Entity.Sf_framecode GDP _Entity.Entry_ID bmse000270 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name GDP _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 bmse000270 1 stop_ save_ 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 bmse000270 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $GDP . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000270 1 stop_ save_ 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 bmse000270 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $GDP . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000270 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000270 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name GDP _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H15 N5 O11 P2' _Chem_comp.Formula_weight 443.2005220000 _Chem_comp.Formula_mono_iso_wt_nat 443.024329371 _Chem_comp.Formula_mono_iso_wt_13C 453.057877749 _Chem_comp.Formula_mono_iso_wt_15N 448.009503837 _Chem_comp.Formula_mono_iso_wt_13C_15N 458.0430522146 _Chem_comp.Image_file_name standards/GDP/lit/3337.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/GDP/lit/3337.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID "Guanosine pyrophosphate" synonym bmse000270 1 "GUANOSINE DIPHOSPHATE" synonym bmse000270 1 GRPP synonym bmse000270 1 "Guanosine 5'-diphosphate" synonym bmse000270 1 GDP synonym bmse000270 1 "Guanosine diphosphate" synonym bmse000270 1 "Guanosine 5'-(trihydrogen diphosphate)" synonym bmse000270 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 ; [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC bmse000270 1 ; [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_TRADITIONAL bmse000270 1 ; [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_OPENEYE bmse000270 1 ; [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_CAS bmse000270 1 ; [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_SYSTEMATIC bmse000270 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N bmse000270 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P1 P ? ? ? ? 6.4504 2.4965 bmse000270 1 P2 P ? ? ? ? 6.8134 4.1900 bmse000270 1 O3 O ? ? ? ? 6.1430 3.4480 bmse000270 1 O4 O ? ? ? ? 6.7577 1.5449 bmse000270 1 O5 O ? ? ? ? 7.4020 2.8038 bmse000270 1 O6 O ? ? ? ? 6.0714 4.8604 bmse000270 1 O7 O ? ? ? ? 7.4838 4.9320 bmse000270 1 O8 O ? ? ? ? 8.1515 -2.0486 bmse000270 1 O9 O ? ? ? ? 8.1552 0.1270 bmse000270 1 O10 O ? ? ? ? 5.8055 -0.9567 bmse000270 1 O11 O ? ? ? ? 5.4988 2.1891 bmse000270 1 O12 O ? ? ? ? 7.5554 3.5196 bmse000270 1 O13 O ? ? ? ? 4.2690 -5.5220 bmse000270 1 N14 N ? ? ? ? 2.5369 -2.5220 bmse000270 1 N15 N ? ? ? ? 6.0812 -2.7173 bmse000270 1 N16 N ? ? ? ? 4.2690 -2.5220 bmse000270 1 N17 N ? ? ? ? 3.4030 -4.0220 bmse000270 1 N18 N ? ? ? ? 6.0812 -4.3267 bmse000270 1 C19 C ? ? ? ? 6.0873 0.8029 bmse000270 1 C20 C ? ? ? ? 6.3919 -1.7667 bmse000270 1 C21 C ? ? ? ? 6.3947 -0.1487 bmse000270 1 C22 C ? ? ? ? 7.3435 -1.4594 bmse000270 1 C23 C ? ? ? ? 7.3452 -0.4594 bmse000270 1 C24 C ? ? ? ? 3.4030 -3.0220 bmse000270 1 C25 C ? ? ? ? 5.1350 -3.0220 bmse000270 1 C26 C ? ? ? ? 4.2690 -4.5220 bmse000270 1 C27 C ? ? ? ? 5.1350 -4.0220 bmse000270 1 C28 C ? ? ? ? 6.6648 -3.5220 bmse000270 1 H29 H ? ? ? ? 7.8620 2.3882 bmse000270 1 H30 H ? ? ? ? 7.2933 5.5220 bmse000270 1 H31 H ? ? ? ? 5.4814 4.6699 bmse000270 1 H32 H ? ? ? ? 8.7183 -1.7974 bmse000270 1 H33 H ? ? ? ? 8.7212 -0.1261 bmse000270 1 H34 H ? ? ? ? 2.0000 -2.8320 bmse000270 1 H35 H ? ? ? ? 2.5369 -1.9020 bmse000270 1 H36 H ? ? ? ? 4.2690 -1.9020 bmse000270 1 H37 H ? ? ? ? 5.7065 1.2921 bmse000270 1 H38 H ? ? ? ? 5.5394 0.5128 bmse000270 1 H39 H ? ? ? ? 5.7794 -1.8627 bmse000270 1 H40 H ? ? ? ? 5.7825 -0.0507 bmse000270 1 H41 H ? ? ? ? 7.8964 -1.1789 bmse000270 1 H42 H ? ? ? ? 7.2493 0.1532 bmse000270 1 H43 H ? ? ? ? 7.2848 -3.5220 bmse000270 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P1 P1 BMRB bmse000270 1 P2 P2 BMRB bmse000270 1 O3 O3 BMRB bmse000270 1 O4 O4 BMRB bmse000270 1 O5 O5 BMRB bmse000270 1 O6 O6 BMRB bmse000270 1 O7 O7 BMRB bmse000270 1 O8 O8 BMRB bmse000270 1 O9 O9 BMRB bmse000270 1 O10 O10 BMRB bmse000270 1 O11 O11 BMRB bmse000270 1 O12 O12 BMRB bmse000270 1 O13 O13 BMRB bmse000270 1 N14 N14 BMRB bmse000270 1 N15 N15 BMRB bmse000270 1 N16 N16 BMRB bmse000270 1 N17 N17 BMRB bmse000270 1 N18 N18 BMRB bmse000270 1 C19 C19 BMRB bmse000270 1 C20 C20 BMRB bmse000270 1 C21 C21 BMRB bmse000270 1 C22 C22 BMRB bmse000270 1 C23 C23 BMRB bmse000270 1 C24 C24 BMRB bmse000270 1 C25 C25 BMRB bmse000270 1 C26 C26 BMRB bmse000270 1 C27 C27 BMRB bmse000270 1 C28 C28 BMRB bmse000270 1 H29 H29 BMRB bmse000270 1 H30 H30 BMRB bmse000270 1 H31 H31 BMRB bmse000270 1 H32 H32 BMRB bmse000270 1 H33 H33 BMRB bmse000270 1 H34 H34 BMRB bmse000270 1 H35 H35 BMRB bmse000270 1 H36 H36 BMRB bmse000270 1 H37 H37 BMRB bmse000270 1 H38 H38 BMRB bmse000270 1 H39 H39 BMRB bmse000270 1 H40 H40 BMRB bmse000270 1 H41 H41 BMRB bmse000270 1 H42 H42 BMRB bmse000270 1 H43 H43 BMRB bmse000270 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING P1 O3 ? bmse000270 1 2 covalent SING P1 O4 ? bmse000270 1 3 covalent SING P1 O5 ? bmse000270 1 4 covalent DOUB P1 O11 ? bmse000270 1 5 covalent SING P2 O3 ? bmse000270 1 6 covalent SING P2 O6 ? bmse000270 1 7 covalent SING P2 O7 ? bmse000270 1 8 covalent DOUB P2 O12 ? bmse000270 1 9 covalent SING O4 C19 ? bmse000270 1 10 covalent SING O5 H29 ? bmse000270 1 11 covalent SING O6 H31 ? bmse000270 1 12 covalent SING O7 H30 ? bmse000270 1 13 covalent SING C22 O8 ? bmse000270 1 14 covalent SING O8 H32 ? bmse000270 1 15 covalent SING C23 O9 ? bmse000270 1 16 covalent SING O9 H33 ? bmse000270 1 17 covalent SING O10 C20 ? bmse000270 1 18 covalent SING O10 C21 ? bmse000270 1 19 covalent DOUB O13 C26 ? bmse000270 1 20 covalent SING N14 C24 ? bmse000270 1 21 covalent SING N14 H34 ? bmse000270 1 22 covalent SING N14 H35 ? bmse000270 1 23 covalent SING C20 N15 ? bmse000270 1 24 covalent SING N15 C25 ? bmse000270 1 25 covalent SING N15 C28 ? bmse000270 1 26 covalent SING N16 C24 ? bmse000270 1 27 covalent SING N16 C25 ? bmse000270 1 28 covalent SING N16 H36 ? bmse000270 1 29 covalent DOUB N17 C24 ? bmse000270 1 30 covalent SING N17 C26 ? bmse000270 1 31 covalent SING N18 C27 ? bmse000270 1 32 covalent DOUB N18 C28 ? bmse000270 1 33 covalent SING C21 C19 ? bmse000270 1 34 covalent SING C19 H37 ? bmse000270 1 35 covalent SING C19 H38 ? bmse000270 1 36 covalent SING C20 C22 ? bmse000270 1 37 covalent SING C20 H39 ? bmse000270 1 38 covalent SING C21 C23 ? bmse000270 1 39 covalent SING C21 H40 ? bmse000270 1 40 covalent SING C22 C23 ? bmse000270 1 41 covalent SING C22 H41 ? bmse000270 1 42 covalent SING C23 H42 ? bmse000270 1 43 covalent DOUB C25 C27 ? bmse000270 1 44 covalent SING C26 C27 ? bmse000270 1 45 covalent SING C28 H43 ? bmse000270 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85165075 sid ? GDP ? "matching entry" ? bmse000270 1 no PubChem 152135 sid ? GDP ? "matching entry" ? bmse000270 1 no PubChem 3337 sid ? GDP ? "matching entry" ? bmse000270 1 no PubChem 8977 cid ? GDP ? "matching entry" ? bmse000270 1 no KEGG C00035 "compound ID" ? GDP ? "matching entry" ? bmse000270 1 no ChemIDplus 000146918 ? ? GDP ? "matching entry" ? bmse000270 1 no "CAS Registry" 2577-83-5 "registry number" ? GDP ? "matching entry" ? bmse000270 1 no "CAS Registry" 146-91-8 "registry number" ? GDP ? "matching entry" ? bmse000270 1 no PDB GDP "Chemical Component" ? GDP ? "matching entry" ? bmse000270 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 bmse000270 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000270 _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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GDP "natural abundance" 1 $GDP ? Solute 100 ? ? mM ? Sigma "GDP Sodium salt" G-7127 bmse000270 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000270 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000270 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000270 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000270 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000270 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 ? pH bmse000270 1 temperature 298 ? K bmse000270 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000270 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000270 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000270 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000270 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000270 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000270 2 Processing bmse000270 2 "Data analysis" bmse000270 2 "Peak picking" bmse000270 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000270 _Software.ID 3 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000270 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000270 3 Processing bmse000270 3 "Data analysis" bmse000270 3 "Peak picking" bmse000270 3 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000270 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000270 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _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.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000270 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000270 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000270 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000270 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000270 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000270 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/GDP/nmr/bmse000270/1H/* "Time-domain (raw spectral data)" ? bmse000270 1 1 standards/GDP/nmr/bmse000270/peak_lists/1H.list "Peak lists" ? bmse000270 1 1 standards/GDP/nmr/bmse000270/spectra_png/1H.png "Spectral image" ? bmse000270 1 2 standards/GDP/nmr/bmse000270/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000270 1 2 standards/GDP/nmr/bmse000270/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000270 1 3 standards/GDP/nmr/bmse000270/13C/* "Time-domain (raw spectral data)" ? bmse000270 1 3 standards/GDP/nmr/bmse000270/peak_lists/13C.list "Peak lists" ? bmse000270 1 3 standards/GDP/nmr/bmse000270/spectra_png/13C.png "Spectral image" ? bmse000270 1 4 standards/GDP/nmr/bmse000270/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000270 1 4 standards/GDP/nmr/bmse000270/peak_lists/DEPT_90.list "Peak lists" ? bmse000270 1 4 standards/GDP/nmr/bmse000270/spectra_png/DEPT_90.png "Spectral image" ? bmse000270 1 5 standards/GDP/nmr/bmse000270/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000270 1 5 standards/GDP/nmr/bmse000270/peak_lists/DEPT_135.list "Peak lists" ? bmse000270 1 5 standards/GDP/nmr/bmse000270/spectra_png/DEPT_135.png "Spectral image" ? bmse000270 1 6 standards/GDP/nmr/bmse000270/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000270 1 6 standards/GDP/nmr/bmse000270/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000270 1 6 standards/GDP/nmr/bmse000270/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000270 1 stop_ save_ 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 bmse000270 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? 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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000270 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000270 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 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 bmse000270 _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 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? 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 bmse000270 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000270 1 3 "1D 13C" 1 $sample_1 bmse000270 1 4 "1D DEPT90" 1 $sample_1 bmse000270 1 5 "1D DEPT135" 1 $sample_1 bmse000270 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000270 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_3 ? ? bmse000270 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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C19 C 13 67.173 ? ? 1 ? ? ? C19 ? bmse000270 1 2 1 1 1 C19 C 13 67.122 ? ? 1 ? ? ? C19 ? bmse000270 1 3 1 1 1 C20 C 13 89.807 ? ? 1 ? ? ? C20 ? bmse000270 1 4 1 1 1 C21 C 13 86.220 ? ? 1 ? ? ? C21 ? bmse000270 1 5 1 1 1 C21 C 13 86.132 ? ? 1 ? ? ? C21 ? bmse000270 1 6 1 1 1 C22 C 13 76.753 ? ? 1 ? ? ? C22 ? bmse000270 1 7 1 1 1 C23 C 13 72.513 ? ? 1 ? ? ? C23 ? bmse000270 1 8 1 1 1 C24 C 13 156.633 ? ? 1 ? ? ? C24 ? bmse000270 1 9 1 1 1 C25 C 13 154.154 ? ? 1 ? ? ? C25 ? bmse000270 1 10 1 1 1 C26 C 13 161.607 ? ? 1 ? ? ? C26 ? bmse000270 1 11 1 1 1 C27 C 13 118.758 ? ? 1 ? ? ? C27 ? bmse000270 1 12 1 1 1 C28 C 13 140.110 ? ? 1 ? ? ? C28 ? bmse000270 1 13 1 1 1 H37 H 1 4.229 ? ? 1 ? ? ? H37 ? bmse000270 1 14 1 1 1 H38 H 1 4.229 ? ? 1 ? ? ? H38 ? bmse000270 1 15 1 1 1 H39 H 1 5.901 ? ? 1 ? ? ? H39 ? bmse000270 1 16 1 1 1 H40 H 1 4.336 ? ? 1 ? ? ? H40 ? bmse000270 1 17 1 1 1 H41 H 1 4.682 ? ? 1 ? ? ? H41 ? bmse000270 1 18 1 1 1 H42 H 1 4.589 ? ? 1 ? ? ? H42 ? bmse000270 1 19 1 1 1 H43 H 1 8.105 ? ? 1 ? ? ? H43 ? bmse000270 1 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 bmse000270 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000270 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000270 1 3 $software_3 ? ? bmse000270 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000270 1 2 ? ? bmse000270 1 3 ? ? bmse000270 1 4 ? ? bmse000270 1 5 ? ? bmse000270 1 6 ? ? bmse000270 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000270 1 2 1 0.5 integration bmse000270 1 3 1 0.5 integration bmse000270 1 4 1 0.5 integration bmse000270 1 5 1 0.5 integration bmse000270 1 6 2 0.5 integration bmse000270 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.105 ? ? ? s bmse000270 1 2 1 5.901 ? ? ? d bmse000270 1 3 1 4.682 ? ? ? t bmse000270 1 4 1 4.589 ? ? ? t bmse000270 1 5 1 4.336 ? ? ? m bmse000270 1 6 1 4.229 ? ? ? m bmse000270 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 8.105 ? ? ? 1 1 1 1 H43 ? bmse000270 1 2 1 ? ? 5.901 ? ? ? 1 1 1 1 H39 ? bmse000270 1 3 1 ? ? 4.682 ? ? ? 1 1 1 1 H41 ? bmse000270 1 4 1 ? ? 4.589 ? ? ? 1 1 1 1 H42 ? bmse000270 1 5 1 ? ? 4.336 ? ? ? 1 1 1 1 H40 ? bmse000270 1 6 1 ? ? 4.229 ? ? ? 1 1 1 1 H37 ? bmse000270 1 6 1 ? ? 4.229 ? ? ? 1 1 1 1 H38 ? bmse000270 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000270 1 2 ? ? bmse000270 1 3 ? ? bmse000270 1 4 ? ? bmse000270 1 5 ? ? bmse000270 1 6 ? ? bmse000270 1 7 ? ? bmse000270 1 8 ? ? bmse000270 1 9 ? ? bmse000270 1 10 ? ? bmse000270 1 11 ? ? bmse000270 1 12 ? ? bmse000270 1 13 ? ? bmse000270 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 99969 ? Height bmse000270 1 2 56610 ? Height bmse000270 1 3 60264 ? Height bmse000270 1 4 27526 ? Height bmse000270 1 5 54099 ? Height bmse000270 1 6 33377 ? Height bmse000270 1 7 31250 ? Height bmse000270 1 8 49521 ? Height bmse000270 1 9 26835 ? Height bmse000270 1 10 32198 ? Height bmse000270 1 11 34023 ? Height bmse000270 1 12 45810 ? Height bmse000270 1 13 56537 ? Height bmse000270 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 8.105 ? bmse000270 1 2 1 5.906 ? bmse000270 1 3 1 5.894 ? bmse000270 1 4 1 4.693 ? bmse000270 1 5 1 4.681 ? bmse000270 1 6 1 4.667 ? bmse000270 1 7 1 4.599 ? bmse000270 1 8 1 4.588 ? bmse000270 1 9 1 4.576 ? bmse000270 1 10 1 4.339 ? bmse000270 1 11 1 4.332 ? bmse000270 1 12 1 4.235 ? bmse000270 1 13 1 4.227 ? bmse000270 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 bmse000270 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 25062.656641604 ? ? bmse000270 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000270 2 3 $software_3 ? ? bmse000270 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000270 2 2 ? ? bmse000270 2 3 ? ? bmse000270 2 4 ? ? bmse000270 2 5 ? ? bmse000270 2 6 ? ? bmse000270 2 7 ? ? bmse000270 2 8 ? ? bmse000270 2 9 ? ? bmse000270 2 10 ? ? bmse000270 2 11 ? ? bmse000270 2 12 ? ? bmse000270 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 161.607 ? ? ? ? bmse000270 2 2 1 156.633 ? ? ? ? bmse000270 2 3 1 154.154 ? ? ? ? bmse000270 2 4 1 140.110 ? ? ? ? bmse000270 2 5 1 118.758 ? ? ? ? bmse000270 2 6 1 89.807 ? ? ? ? bmse000270 2 7 1 86.220 ? ? ? ? bmse000270 2 8 1 86.132 ? ? ? ? bmse000270 2 9 1 76.753 ? ? ? ? bmse000270 2 10 1 72.513 ? ? ? ? bmse000270 2 11 1 67.173 ? ? ? ? bmse000270 2 12 1 67.122 ? ? ? ? bmse000270 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 161.607 ? ? ? 1 1 1 1 C26 ? bmse000270 2 2 1 ? ? 156.633 ? ? ? 1 1 1 1 C24 ? bmse000270 2 3 1 ? ? 154.154 ? ? ? 1 1 1 1 C25 ? bmse000270 2 4 1 ? ? 140.110 ? ? ? 1 1 1 1 C28 ? bmse000270 2 5 1 ? ? 118.758 ? ? ? 1 1 1 1 C27 ? bmse000270 2 6 1 ? ? 89.807 ? ? ? 1 1 1 1 C20 ? bmse000270 2 7 1 ? ? 86.220 ? ? ? 1 1 1 1 C21 ? bmse000270 2 8 1 ? ? 86.132 ? ? ? 1 1 1 1 C21 ? bmse000270 2 9 1 ? ? 76.753 ? ? ? 1 1 1 1 C22 ? bmse000270 2 10 1 ? ? 72.513 ? ? ? 1 1 1 1 C23 ? bmse000270 2 11 1 ? ? 67.173 ? ? ? 1 1 1 1 C19 ? bmse000270 2 12 1 ? ? 67.122 ? ? ? 1 1 1 1 C19 ? bmse000270 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000270 2 2 ? ? bmse000270 2 3 ? ? bmse000270 2 4 ? ? bmse000270 2 5 ? ? bmse000270 2 6 ? ? bmse000270 2 7 ? ? bmse000270 2 8 ? ? bmse000270 2 9 ? ? bmse000270 2 10 ? ? bmse000270 2 11 ? ? bmse000270 2 12 ? ? bmse000270 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 55765048 ? Height bmse000270 2 2 68645856 ? Height bmse000270 2 3 58981716 ? Height bmse000270 2 4 82667512 ? Height bmse000270 2 5 45076004 ? Height bmse000270 2 6 132018944 ? Height bmse000270 2 7 66177056 ? Height bmse000270 2 8 70177088 ? Height bmse000270 2 9 156083552 ? Height bmse000270 2 10 129211744 ? Height bmse000270 2 11 56303452 ? Height bmse000270 2 12 50247732 ? Height bmse000270 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 161.613 ? bmse000270 2 2 1 156.647 ? bmse000270 2 3 1 154.169 ? bmse000270 2 4 1 140.127 ? bmse000270 2 5 1 118.778 ? bmse000270 2 6 1 89.820 ? bmse000270 2 7 1 86.239 ? bmse000270 2 8 1 86.153 ? bmse000270 2 9 1 76.770 ? bmse000270 2 10 1 72.526 ? bmse000270 2 11 1 67.195 ? bmse000270 2 12 1 67.138 ? bmse000270 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 bmse000270 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 18115.9420289855 ? ? bmse000270 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000270 3 3 $software_3 ? ? bmse000270 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000270 3 2 ? ? bmse000270 3 3 ? ? bmse000270 3 4 ? ? bmse000270 3 5 ? ? bmse000270 3 6 ? ? bmse000270 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 140.117 ? ? ? ? bmse000270 3 2 1 89.810 ? ? ? ? bmse000270 3 3 1 86.225 ? ? ? ? bmse000270 3 4 1 86.137 ? ? ? ? bmse000270 3 5 1 76.755 ? ? ? ? bmse000270 3 6 1 72.518 ? ? ? ? bmse000270 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 140.117 ? ? ? 1 1 1 1 C28 ? bmse000270 3 2 1 ? ? 89.810 ? ? ? 1 1 1 1 C20 ? bmse000270 3 3 1 ? ? 86.225 ? ? ? 1 1 1 1 C21 ? bmse000270 3 4 1 ? ? 86.137 ? ? ? 1 1 1 1 C21 ? bmse000270 3 5 1 ? ? 76.755 ? ? ? 1 1 1 1 C22 ? bmse000270 3 6 1 ? ? 72.518 ? ? ? 1 1 1 1 C23 ? bmse000270 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 bmse000270 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 18115.9420289855 ? ? bmse000270 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000270 4 3 $software_3 ? ? bmse000270 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000270 4 2 ? ? bmse000270 4 3 ? ? bmse000270 4 4 ? ? bmse000270 4 5 ? ? bmse000270 4 6 ? ? bmse000270 4 7 ? ? bmse000270 4 8 ? ? bmse000270 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 140.115 ? positive ? ? bmse000270 4 2 1 89.809 ? positive ? ? bmse000270 4 3 1 86.224 ? positive ? ? bmse000270 4 4 1 86.136 ? positive ? ? bmse000270 4 5 1 76.755 ? positive ? ? bmse000270 4 6 1 72.518 ? positive ? ? bmse000270 4 7 1 67.179 ? negative ? ? bmse000270 4 8 1 67.125 ? negative ? ? bmse000270 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 140.115 ? ? ? 1 1 1 1 C28 ? bmse000270 4 2 1 ? ? 89.809 ? ? ? 1 1 1 1 C20 ? bmse000270 4 3 1 ? ? 86.224 ? ? ? 1 1 1 1 C21 ? bmse000270 4 4 1 ? ? 86.136 ? ? ? 1 1 1 1 C21 ? bmse000270 4 5 1 ? ? 76.755 ? ? ? 1 1 1 1 C22 ? bmse000270 4 6 1 ? ? 72.518 ? ? ? 1 1 1 1 C23 ? bmse000270 4 7 1 ? ? 67.179 ? ? ? 1 1 1 1 C19 ? bmse000270 4 8 1 ? ? 67.125 ? ? ? 1 1 1 1 C19 ? bmse000270 4 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 bmse000270 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000270 5 2 C 13 "Full C" ? 11399.2590481619 ? ? bmse000270 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000270 5 3 $software_3 ? ? bmse000270 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000270 5 2 ? ? bmse000270 5 3 ? ? bmse000270 5 4 ? ? bmse000270 5 5 ? ? bmse000270 5 6 ? ? bmse000270 5 7 ? ? bmse000270 5 8 ? ? bmse000270 5 9 ? ? bmse000270 5 10 ? ? bmse000270 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.105 ? ? ? 1JCH bmse000270 5 1 2 140.112 ? ? ? 1JCH bmse000270 5 2 1 5.904 ? ? ? 1JCH bmse000270 5 2 2 89.773 ? ? ? 1JCH bmse000270 5 3 1 4.337 ? ? ? 1JCH bmse000270 5 3 2 86.184 ? ? ? 1JCH bmse000270 5 4 1 4.684 ? ? ? 1JCH bmse000270 5 4 2 76.727 ? ? ? 1JCH bmse000270 5 5 1 4.594 ? ? ? 1JCH bmse000270 5 5 2 72.497 ? ? ? 1JCH bmse000270 5 6 1 4.230 ? ? ? 1JCH bmse000270 5 6 2 67.166 ? ? ? 1JCH bmse000270 5 7 1 4.228 ? ? ? LR bmse000270 5 7 2 86.180 ? ? ? LR bmse000270 5 8 1 4.592 ? ? ? LR bmse000270 5 8 2 86.180 ? ? ? LR bmse000270 5 9 1 4.595 ? ? ? LR bmse000270 5 9 2 76.794 ? ? ? LR bmse000270 5 10 1 4.685 ? ? ? LR bmse000270 5 10 2 72.485 ? ? ? LR bmse000270 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 8.105 ? ? ? 1 1 1 1 H43 ? bmse000270 5 1 2 ? ? 140.112 ? ? ? 1 1 1 1 C28 ? bmse000270 5 2 1 ? ? 5.904 ? ? ? 1 1 1 1 H39 ? bmse000270 5 2 2 ? ? 89.773 ? ? ? 1 1 1 1 C20 ? bmse000270 5 3 1 ? ? 4.337 ? ? ? 1 1 1 1 H40 ? bmse000270 5 3 2 ? ? 86.184 ? ? ? 1 1 1 1 C21 ? bmse000270 5 4 1 ? ? 4.684 ? ? ? 1 1 1 1 H41 ? bmse000270 5 4 2 ? ? 76.727 ? ? ? 1 1 1 1 C22 ? bmse000270 5 5 1 ? ? 4.594 ? ? ? 1 1 1 1 H42 ? bmse000270 5 5 2 ? ? 72.497 ? ? ? 1 1 1 1 C23 ? bmse000270 5 6 1 ? ? 4.230 ? ? ? 1 1 1 1 H37 ? bmse000270 5 6 1 ? ? 4.230 ? ? ? 1 1 1 1 H38 ? bmse000270 5 6 2 ? ? 67.166 ? ? ? 1 1 1 1 C19 ? bmse000270 5 7 1 ? ? 4.228 ? ? ? 1 1 1 1 H37 ? bmse000270 5 7 1 ? ? 4.228 ? ? ? 1 1 1 1 H38 ? bmse000270 5 7 2 ? ? 86.180 ? ? ? 1 1 1 1 C21 ? bmse000270 5 8 1 ? ? 4.592 ? ? ? 1 1 1 1 H42 ? bmse000270 5 8 2 ? ? 86.180 ? ? ? 1 1 1 1 C21 ? bmse000270 5 9 1 ? ? 4.595 ? ? ? 1 1 1 1 H42 ? bmse000270 5 9 2 ? ? 76.794 ? ? ? 1 1 1 1 C22 ? bmse000270 5 10 1 ? ? 4.685 ? ? ? 1 1 1 1 H41 ? bmse000270 5 10 2 ? ? 72.485 ? ? ? 1 1 1 1 C23 ? bmse000270 5 stop_ save_