data_bmse000091 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000091 _Entry.Title guanosine _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.Details ? _Entry.BMRB_internal_directory_name guanosine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre F. ? ? bmse000091 2 Mark Anderson M. E. ? bmse000091 3 John Markley J. L. ? bmse000091 4 Melanie Ulrich M. E. ? bmse000091 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 bmse000091 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000091 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 10 bmse000091 "1H chemical shifts" 7 bmse000091 stop_ loop_ _Release.Release_number _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" bmse000091 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000091 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000091 4 2007-10-03 2007-10-03 update Author "Transitions and assignments provided by Gareth Westler" bmse000091 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000091 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000091 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000091 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000091 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000091 10 2010-11-08 2010-11-08 update BMRB "Reset sweep widths to those found in parameter files" bmse000091 11 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000091 12 2011-01-28 2011-01-28 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000091 13 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000091 14 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000091 15 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000091 16 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000091 17 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000091 18 2011-09-29 2011-09-29 update BMRB "Removed previous assigned chemical shifts and peak lists" bmse000091 19 2011-09-29 2011-09-29 update BMRB "Replaced spectral data with new data and images" bmse000091 20 2011-10-03 2011-10-03 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000091 21 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from guanosine for database consistency" bmse000091 22 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000091 23 2011-12-15 2011-12-15 update BMRB "removed existing spectral peaks" bmse000091 24 2011-12-15 2011-12-15 update BMRB "Updating or adding transitions and assignments - again" bmse000091 25 2012-07-19 2012-07-19 update BMRB "removed existing assignments, existing spectral peaks" bmse000091 26 2012-07-19 2012-07-19 update BMRB "Updating transitions; fixed peak description" bmse000091 27 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000091 28 2012-09-12 2012-09-12 update BMRB "Fixed erroneous sample label for 2mM 1H spectral loop" bmse000091 29 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164932 to database loop" bmse000091 30 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000091 31 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000091 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000091 _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. ? bmse000091 1 2 T. Barrett T. ? ? bmse000091 1 3 D. Benson D. A. ? bmse000091 1 4 S. Bryant S. H. ? bmse000091 1 5 K. Canese K. ? ? bmse000091 1 6 V. Chetvenin V. ? ? bmse000091 1 7 D. Church D. M. ? bmse000091 1 8 M. DiCuccio M. ? ? bmse000091 1 9 R. Edgar R. ? ? bmse000091 1 10 S. Federhen S. ? ? bmse000091 1 11 L. Geer L. Y. ? bmse000091 1 12 W. Helmberg W. ? ? bmse000091 1 13 Y. Kapustin Y. ? ? bmse000091 1 14 D. Kenton D. L. ? bmse000091 1 15 O. Khovayko O. ? ? bmse000091 1 16 D. Lipman D. J. ? bmse000091 1 17 T. Madden T. L. ? bmse000091 1 18 D. Maglott D. R. ? bmse000091 1 19 J. Ostell J. ? ? bmse000091 1 20 K. Pruitt K. D. ? bmse000091 1 21 G. Schuler G. D. ? bmse000091 1 22 L. Schriml L. M. ? bmse000091 1 23 E. Sequeira E. ? ? bmse000091 1 24 S. Sherry S. T. ? bmse000091 1 25 K. Sirotkin K. ? ? bmse000091 1 26 A. Souvorov A. ? ? bmse000091 1 27 G. Starchenko G. ? ? bmse000091 1 28 T. Suzek T. O. ? bmse000091 1 29 R. Tatusov R. ? ? bmse000091 1 30 T. Tatusova T. A. ? bmse000091 1 31 L. Bagner L. ? ? bmse000091 1 32 E. Yaschenko E. ? ? bmse000091 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000091 _Assembly.ID 1 _Assembly.Name Guanosine _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 guanosine 1 $guanosine yes native no no . . . bmse000091 1 stop_ save_ save_guanosine _Entity.Sf_category entity _Entity.Sf_framecode guanosine _Entity.Entry_ID bmse000091 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name guanosine _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 bmse000091 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 bmse000091 _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 $guanosine . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000091 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 bmse000091 _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 $guanosine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000091 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000091 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Guanosine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/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 H13 N5 O5' _Chem_comp.Formula_weight 283.2407200000 _Chem_comp.Formula_mono_iso_wt_nat 283.091668554 _Chem_comp.Formula_mono_iso_wt_13C 293.125216932 _Chem_comp.Formula_mono_iso_wt_15N 288.07684302 _Chem_comp.Formula_mono_iso_wt_13C_15N 298.1103913978 _Chem_comp.Image_file_name standards/guanosine/lit/6802.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/guanosine/lit/6802.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 "Guanine, 9-beta-D-ribofuranosyl-" synonym bmse000091 1 "beta-D-Ribofuranoside, guanine-9" synonym bmse000091 1 "Vernine (VAN)" synonym bmse000091 1 GUANOSINE synonym bmse000091 1 Guo synonym bmse000091 1 Guanozin synonym bmse000091 1 Vernine synonym bmse000091 1 "Inosine, 2-amino- (VAN)" synonym bmse000091 1 "6H-Purin-6-one, 2-amino-1,9-dihydro-9-beta-D-ribofuranosyl-" synonym bmse000091 1 "Guanine riboside" synonym bmse000091 1 GUANINE-9:BETA-D-RIBOFURANOSIDE synonym bmse000091 1 "Guanine, 9-beta-D-ribofuranosyl- (VAN)" synonym bmse000091 1 2(3H)-Imino-9-beta-D-ribofuranosyl-9H-purin-6(1H)-one synonym bmse000091 1 GR synonym bmse000091 1 "Ribofuranoside, guanine-9, beta-D-" synonym bmse000091 1 "Inosine, 2-amino-" synonym bmse000091 1 2-Amino-1,9-dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one synonym bmse000091 1 Guanosine synonym bmse000091 1 9-beta-D-Ribofuranosylguanine synonym bmse000091 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 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one IUPAC bmse000091 1 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purin-6-one IUPAC_TRADITIONAL bmse000091 1 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one IUPAC_CAS bmse000091 1 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one IUPAC_OPENEYE bmse000091 1 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one IUPAC_SYSTEMATIC bmse000091 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=O)N bmse000091 1 canonical C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=O)N bmse000091 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 O1 O ? ? ? ? 7.3435 0.6702 bmse000091 1 O2 O ? ? ? ? 4.8055 1.1746 bmse000091 1 O3 O ? ? ? ? 6.0873 2.9324 bmse000091 1 O4 O ? ? ? ? 9.0681 1.8482 bmse000091 1 O5 O ? ? ? ? 4.2690 -3.3924 bmse000091 1 N6 N ? ? ? ? 6.0812 -0.5877 bmse000091 1 N7 N ? ? ? ? 4.2690 -0.3925 bmse000091 1 N8 N ? ? ? ? 6.0812 -2.1972 bmse000091 1 N9 N ? ? ? ? 3.4030 -1.8924 bmse000091 1 N10 N ? ? ? ? 2.5369 -0.3925 bmse000091 1 C11 C ? ? ? ? 6.3919 0.3628 bmse000091 1 C12 C ? ? ? ? 5.8055 1.1728 bmse000091 1 C13 C ? ? ? ? 6.3947 1.9808 bmse000091 1 C14 C ? ? ? ? 7.3452 1.6702 bmse000091 1 C15 C ? ? ? ? 8.1552 2.2566 bmse000091 1 C16 C ? ? ? ? 5.1350 -0.8925 bmse000091 1 C17 C ? ? ? ? 6.6648 -1.3924 bmse000091 1 C18 C ? ? ? ? 5.1350 -1.8924 bmse000091 1 C19 C ? ? ? ? 4.2690 -2.3925 bmse000091 1 C20 C ? ? ? ? 3.4030 -0.8925 bmse000091 1 H21 H ? ? ? ? 5.7794 0.2669 bmse000091 1 H22 H ? ? ? ? 5.5250 1.7257 bmse000091 1 H23 H ? ? ? ? 5.7825 2.0789 bmse000091 1 H24 H ? ? ? ? 7.8972 1.3877 bmse000091 1 H25 H ? ? ? ? 8.5028 2.7700 bmse000091 1 H26 H ? ? ? ? 7.7100 2.6880 bmse000091 1 H27 H ? ? ? ? 4.4964 1.7120 bmse000091 1 H28 H ? ? ? ? 7.2848 -1.3924 bmse000091 1 H29 H ? ? ? ? 6.5030 3.3924 bmse000091 1 H30 H ? ? ? ? 4.2690 0.2275 bmse000091 1 H31 H ? ? ? ? 9.5703 2.2118 bmse000091 1 H32 H ? ? ? ? 2.0000 -0.7025 bmse000091 1 H33 H ? ? ? ? 2.5369 0.2275 bmse000091 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 ? bmse000091 1 O2 O2 ? bmse000091 1 O3 O3 ? bmse000091 1 O4 O4 ? bmse000091 1 O5 O5 ? bmse000091 1 N6 N6 ? bmse000091 1 N7 N7 ? bmse000091 1 N8 N8 ? bmse000091 1 N9 N9 ? bmse000091 1 N10 N10 ? bmse000091 1 C11 C11 ? bmse000091 1 C12 C12 ? bmse000091 1 C13 C13 ? bmse000091 1 C14 C14 ? bmse000091 1 C15 C15 ? bmse000091 1 C16 C16 ? bmse000091 1 C17 C17 ? bmse000091 1 C18 C18 ? bmse000091 1 C19 C19 ? bmse000091 1 C20 C20 ? bmse000091 1 H21 H21 ? bmse000091 1 H22 H22 ? bmse000091 1 H23 H23 ? bmse000091 1 H24 H24 ? bmse000091 1 H25 H25 ? bmse000091 1 H26 H26 ? bmse000091 1 H27 H27 ? bmse000091 1 H28 H28 ? bmse000091 1 H29 H29 ? bmse000091 1 H30 H30 ? bmse000091 1 H31 H31 ? bmse000091 1 H32 H32 ? bmse000091 1 H33 H33 ? bmse000091 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 O1 C11 ? bmse000091 1 2 covalent SING O1 C14 ? bmse000091 1 3 covalent SING C12 O2 ? bmse000091 1 4 covalent SING O2 H27 ? bmse000091 1 5 covalent SING C13 O3 ? bmse000091 1 6 covalent SING O3 H29 ? bmse000091 1 7 covalent SING O4 C15 ? bmse000091 1 8 covalent SING O4 H31 ? bmse000091 1 9 covalent DOUB O5 C19 ? bmse000091 1 10 covalent SING C11 N6 ? bmse000091 1 11 covalent SING N6 C16 ? bmse000091 1 12 covalent SING N6 C17 ? bmse000091 1 13 covalent SING N7 C16 ? bmse000091 1 14 covalent SING N7 C20 ? bmse000091 1 15 covalent SING N7 H30 ? bmse000091 1 16 covalent DOUB N8 C17 ? bmse000091 1 17 covalent SING N8 C18 ? bmse000091 1 18 covalent SING N9 C19 ? bmse000091 1 19 covalent DOUB N9 C20 ? bmse000091 1 20 covalent SING N10 C20 ? bmse000091 1 21 covalent SING N10 H32 ? bmse000091 1 22 covalent SING N10 H33 ? bmse000091 1 23 covalent SING C11 C12 ? bmse000091 1 24 covalent SING C11 H21 ? bmse000091 1 25 covalent SING C12 C13 ? bmse000091 1 26 covalent SING C12 H22 ? bmse000091 1 27 covalent SING C13 C14 ? bmse000091 1 28 covalent SING C13 H23 ? bmse000091 1 29 covalent SING C14 C15 ? bmse000091 1 30 covalent SING C14 H24 ? bmse000091 1 31 covalent SING C15 H25 ? bmse000091 1 32 covalent SING C15 H26 ? bmse000091 1 33 covalent DOUB C16 C18 ? bmse000091 1 34 covalent SING C17 H28 ? bmse000091 1 35 covalent SING C18 C19 ? bmse000091 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 85164932 sid ? Guanosine ? "matching entry" ? bmse000091 1 no PubChem 151492 sid ? Guanosine ? "matching entry" ? bmse000091 1 no PubChem 6802 cid ? Guanosine ? "matching entry" ? bmse000091 1 no PubChem 3677 sid ? Guanosine ? "matching entry" ? bmse000091 1 no KEGG C00387 "compound ID" ? Guanosine ? "matching entry" ? bmse000091 1 no "CAS Registry" 118-00-3 "registry number" ? Guanosine ? "matching entry" ? bmse000091 1 no "CAS Registry" 484-80-0 "registry number" ? Guanosine ? "matching entry" ? bmse000091 1 no "CAS Registry" 85-30-3 "registry number" ? Guanosine ? "matching entry" ? bmse000091 1 no CHEBI 16750 ? ? Guanosine ? "matching entry" ? bmse000091 1 no NSC 19994 ? ? Guanosine ? "matching entry" ? bmse000091 1 no EINECS 204-227-8 ? ? Guanosine ? "matching entry" ? bmse000091 1 no PDB GMP "Chemical Component" ? Guanosine ? "matching entry" ? bmse000091 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 bmse000091 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000091 _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 Guanosine "natural abundance" 1 $guanosine ? Solute saturated ? ? mM ? sigma/aldrich Guanosine ? bmse000091 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000091 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000091 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000091 1 5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse000091 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000091 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.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 Guanosine "natural abundance" 1 $guanosine ? Solute 0.5 ? ? mM ? sigma/aldrich Guanosine ? bmse000091 2 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000091 2 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000091 2 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000091 2 5 DSS ? ? ? ? Reference 0.0005 ? ? % ? ? ? ? bmse000091 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000091 _Sample.ID 3 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.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 Guanosine "natural abundance" 1 $guanosine ? Solute 2.0 ? ? mM ? sigma/aldrich Guanosine ? bmse000091 3 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000091 3 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000091 3 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000091 3 5 DSS ? ? ? ? Reference 0.002 ? ? % ? ? ? ? bmse000091 3 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 bmse000091 _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 11.36 ? pH bmse000091 1 temperature 298 ? K bmse000091 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID bmse000091 _Sample_condition_list.ID 2 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 7.69 ? pH bmse000091 2 temperature 298 ? K bmse000091 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID bmse000091 _Sample_condition_list.ID 3 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 10.70 ? pH bmse000091 3 temperature 298 ? K bmse000091 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID bmse000091 _Sample_condition_list.ID 4 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 10.5 ? pH bmse000091 4 temperature 298 ? K bmse000091 4 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000091 _Software.ID 1 _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" ? ? bmse000091 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000091 1 Processing bmse000091 1 "Data analysis" bmse000091 1 "Peak picking" bmse000091 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000091 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000091 _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, 0.5 mM" yes ? ? 2 $sample_2 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000091 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 3 $sample_conditions_3 1 $Bruker_DMX_500 ? ? bmse000091 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000091 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000091 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000091 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000091 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000091 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000091 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000091 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000091 1 11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 4 $sample_conditions_4 1 $Bruker_DMX_500 ? ? bmse000091 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/guanosine/nmr/bmse000091/1H.5/* "Time-domain (raw spectral data)" ? bmse000091 1 1 standards/guanosine/nmr/bmse000091/spectra_png/1H.5/00.png "Spectral image" ? bmse000091 1 1 standards/guanosine/nmr/bmse000091/spectra_png/1H.5/01.png "Spectral image" ? bmse000091 1 1 standards/guanosine/nmr/bmse000091/spectra_png/1H.5/02.png "Spectral image" ? bmse000091 1 2 standards/guanosine/nmr/bmse000091/1H_2/* "Time-domain (raw spectral data)" ? bmse000091 1 2 standards/guanosine/nmr/bmse000091/spectra_png/1H_2/00.png "Spectral image" ? bmse000091 1 2 standards/guanosine/nmr/bmse000091/spectra_png/1H_2/01.png "Spectral image" ? bmse000091 1 2 standards/guanosine/nmr/bmse000091/spectra_png/1H_2/02.png "Spectral image" ? bmse000091 1 3 standards/guanosine/nmr/bmse000091/1H/* "Time-domain (raw spectral data)" ? bmse000091 1 3 standards/guanosine/nmr/bmse000091/spectra_png/1H/00.png "Spectral image" ? bmse000091 1 3 standards/guanosine/nmr/bmse000091/spectra_png/1H/01.png "Spectral image" ? bmse000091 1 4 standards/guanosine/nmr/bmse000091/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000091 1 4 standards/guanosine/nmr/bmse000091/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000091 1 4 standards/guanosine/nmr/bmse000091/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000091 1 5 standards/guanosine/nmr/bmse000091/13C/* "Time-domain (raw spectral data)" ? bmse000091 1 5 standards/guanosine/nmr/bmse000091/spectra_png/13C/00.png "Spectral image" ? bmse000091 1 5 standards/guanosine/nmr/bmse000091/spectra_png/13C/01.png "Spectral image" ? bmse000091 1 6 standards/guanosine/nmr/bmse000091/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000091 1 6 standards/guanosine/nmr/bmse000091/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000091 1 6 standards/guanosine/nmr/bmse000091/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000091 1 7 standards/guanosine/nmr/bmse000091/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000091 1 7 standards/guanosine/nmr/bmse000091/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000091 1 7 standards/guanosine/nmr/bmse000091/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000091 1 8 standards/guanosine/nmr/bmse000091/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000091 1 8 standards/guanosine/nmr/bmse000091/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000091 1 8 standards/guanosine/nmr/bmse000091/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000091 1 9 standards/guanosine/nmr/bmse000091/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000091 1 9 standards/guanosine/nmr/bmse000091/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000091 1 9 standards/guanosine/nmr/bmse000091/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000091 1 10 standards/guanosine/nmr/bmse000091/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000091 1 10 standards/guanosine/nmr/bmse000091/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000091 1 10 standards/guanosine/nmr/bmse000091/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000091 1 11 standards/guanosine/nmr/bmse000091/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000091 1 11 standards/guanosine/nmr/bmse000091/spectra_png/1H_13C_HSQC_SW_small/00.png "Spectral image" ? bmse000091 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 bmse000091 _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 ? ? ? bmse000091 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000091 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 bmse000091 _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, 0.5 mM" 1 $sample_1 bmse000091 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000091 1 3 "1D 1H" 1 $sample_1 bmse000091 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000091 1 5 "1D 13C" 1 $sample_1 bmse000091 1 6 "1D DEPT90" 1 $sample_1 bmse000091 1 7 "1D DEPT135" 1 $sample_1 bmse000091 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000091 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000091 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000091 1 11 "2D [1H,13C]-HSQC SW small" 1 $sample_1 bmse000091 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_1 ? ? bmse000091 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 C11 C 13 64.61 ? ? 1 ? ? ? C11 ? bmse000091 1 2 1 1 1 C12 C 13 90.985 ? ? 1 ? ? ? C12 ? bmse000091 1 3 1 1 1 C13 C 13 88.699 ? ? 1 ? ? ? C13 ? bmse000091 1 4 1 1 1 C14 C 13 75.910 ? ? 1 ? ? ? C14 ? bmse000091 1 5 1 1 1 C15 C 13 73.897 ? ? 1 ? ? ? C15 ? bmse000091 1 6 1 1 1 C16 C 13 163.653 ? ? 1 ? ? ? C16 ? bmse000091 1 7 1 1 1 C17 C 13 153.590 ? ? 1 ? ? ? C17 ? bmse000091 1 8 1 1 1 C18 C 13 170.871 ? ? 1 ? ? ? C18 ? bmse000091 1 9 1 1 1 C19 C 13 121.098 ? ? 1 ? ? ? C19 ? bmse000091 1 10 1 1 1 C20 C 13 139.399 ? ? 1 ? ? ? C20 ? bmse000091 1 11 1 1 1 H27 H 1 3.854 ? ? 1 ? ? ? H27 ? bmse000091 1 12 1 1 1 H28 H 1 3.854 ? ? 1 ? ? ? H28 ? bmse000091 1 13 1 1 1 H29 H 1 5.869 ? ? 1 ? ? ? H29 ? bmse000091 1 14 1 1 1 H30 H 1 4.265 ? ? 1 ? ? ? H30 ? bmse000091 1 15 1 1 1 H31 H 1 4.797 ? ? 1 ? ? ? H31 ? bmse000091 1 16 1 1 1 H32 H 1 4.403 ? ? 1 ? ? ? H32 ? bmse000091 1 17 1 1 1 H33 H 1 7.849 ? ? 1 ? ? ? H33 ? bmse000091 1 stop_ save_ save_spectral_peak_1Hp5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5 _Spectral_peak_list.Entry_ID bmse000091 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H, 0.5 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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" ? 6493.50649350649 ? ? bmse000091 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 1 $software_1 ? ? bmse000091 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 ? ? bmse000091 1 2 ? ? bmse000091 1 3 ? ? bmse000091 1 4 ? ? bmse000091 1 5 ? ? bmse000091 1 6 ? ? bmse000091 1 7 ? ? bmse000091 1 8 ? ? bmse000091 1 9 ? ? bmse000091 1 10 ? ? bmse000091 1 11 ? ? bmse000091 1 12 ? ? bmse000091 1 13 ? ? bmse000091 1 14 ? ? bmse000091 1 15 ? ? bmse000091 1 16 ? ? bmse000091 1 17 ? ? bmse000091 1 18 ? ? bmse000091 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 0.20 ? Height bmse000091 1 2 0.10 ? Height bmse000091 1 3 0.10 ? Height bmse000091 1 4 0.07 ? Height bmse000091 1 5 0.09 ? Height bmse000091 1 6 0.07 ? Height bmse000091 1 7 0.03 ? Height bmse000091 1 8 0.08 ? Height bmse000091 1 9 0.08 ? Height bmse000091 1 10 0.03 ? Height bmse000091 1 11 0.05 ? Height bmse000091 1 12 0.05 ? Height bmse000091 1 13 0.09 ? Height bmse000091 1 14 0.09 ? Height bmse000091 1 15 0.09 ? Height bmse000091 1 16 0.09 ? Height bmse000091 1 17 0.04 ? Height bmse000091 1 18 0.04 ? Height bmse000091 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 8.0267 ? bmse000091 1 2 1 5.9440 ? bmse000091 1 3 1 5.9320 ? bmse000091 1 4 1 4.4411 ? bmse000091 1 5 1 4.4333 ? bmse000091 1 6 1 4.4234 ? bmse000091 1 7 1 4.2701 ? bmse000091 1 8 1 4.2632 ? bmse000091 1 9 1 4.2564 ? bmse000091 1 10 1 4.2495 ? bmse000091 1 11 1 3.9247 ? bmse000091 1 12 1 3.9188 ? bmse000091 1 13 1 3.8992 ? bmse000091 1 14 1 3.8933 ? bmse000091 1 15 1 3.8573 ? bmse000091 1 16 1 3.8493 ? bmse000091 1 17 1 3.8318 ? bmse000091 1 18 1 3.8238 ? bmse000091 1 stop_ save_ save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000091 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '1D 1H, 2.0 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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" ? 6493.50649350649 ? ? bmse000091 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 1 $software_1 ? ? bmse000091 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 ? ? bmse000091 2 2 ? ? bmse000091 2 3 ? ? bmse000091 2 4 ? ? bmse000091 2 5 ? ? bmse000091 2 6 ? ? bmse000091 2 7 ? ? bmse000091 2 8 ? ? bmse000091 2 9 ? ? bmse000091 2 10 ? ? bmse000091 2 11 ? ? bmse000091 2 12 ? ? bmse000091 2 13 ? ? bmse000091 2 14 ? ? bmse000091 2 15 ? ? bmse000091 2 16 ? ? bmse000091 2 17 ? ? bmse000091 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 0.38 ? Height bmse000091 2 2 0.23 ? Height bmse000091 2 3 0.24 ? Height bmse000091 2 4 0.16 ? Height bmse000091 2 5 0.18 ? Height bmse000091 2 6 0.17 ? Height bmse000091 2 7 0.16 ? Height bmse000091 2 8 0.21 ? Height bmse000091 2 9 0.21 ? Height bmse000091 2 10 0.11 ? Height bmse000091 2 11 0.11 ? Height bmse000091 2 12 0.21 ? Height bmse000091 2 13 0.20 ? Height bmse000091 2 14 0.20 ? Height bmse000091 2 15 0.20 ? Height bmse000091 2 16 0.11 ? Height bmse000091 2 17 0.10 ? Height bmse000091 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 7.8588 ? bmse000091 2 2 1 5.8797 ? bmse000091 2 3 1 5.8663 ? bmse000091 2 4 1 4.4005 ? bmse000091 2 5 1 4.3951 ? bmse000091 2 6 1 4.3903 ? bmse000091 2 7 1 4.3849 ? bmse000091 2 8 1 4.2592 ? bmse000091 2 9 1 4.2538 ? bmse000091 2 10 1 3.8995 ? bmse000091 2 11 1 3.8944 ? bmse000091 2 12 1 3.8737 ? bmse000091 2 13 1 3.8687 ? bmse000091 2 14 1 3.8168 ? bmse000091 2 15 1 3.8104 ? bmse000091 2 16 1 3.7910 ? bmse000091 2 17 1 3.7846 ? bmse000091 2 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000091 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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" ? 6493.50649350649 ? ? bmse000091 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 1 $software_1 ? ? bmse000091 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000091 3 2 ? ? bmse000091 3 3 ? ? bmse000091 3 4 ? ? bmse000091 3 5 ? ? bmse000091 3 6 ? ? bmse000091 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 0.8 ? integration bmse000091 3 2 1 0.5 integration bmse000091 3 3 0.4 ? integration bmse000091 3 4 1 0.5 integration bmse000091 3 5 1 0.5 integration bmse000091 3 6 2 0.5 integration bmse000091 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 7.85 ? ? ? s bmse000091 3 2 1 5.87 ? ? ? d bmse000091 3 3 1 4.8 ? ? ? t bmse000091 3 4 1 4.4 ? ? ? dd bmse000091 3 5 1 4.27 ? ? ? q bmse000091 3 6 1 3.85 ? ? ? q bmse000091 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 ? ? 7.85 ? ? ? 1 1 1 1 H33 ? bmse000091 3 2 1 ? ? 5.87 ? ? ? 1 1 1 1 H29 ? bmse000091 3 3 1 ? ? 4.8 ? ? ? 1 1 1 1 H31 ? bmse000091 3 4 1 ? ? 4.4 ? ? ? 1 1 1 1 H32 ? bmse000091 3 5 1 ? ? 4.27 ? ? ? 1 1 1 1 H30 ? bmse000091 3 6 1 ? ? 3.85 ? ? ? 1 1 1 1 H27 ? bmse000091 3 6 1 ? ? 3.85 ? ? ? 1 1 1 1 H28 ? bmse000091 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000091 3 2 ? ? bmse000091 3 3 ? ? bmse000091 3 4 ? ? bmse000091 3 5 ? ? bmse000091 3 6 ? ? bmse000091 3 7 ? ? bmse000091 3 8 ? ? bmse000091 3 9 ? ? bmse000091 3 10 ? ? bmse000091 3 11 ? ? bmse000091 3 12 ? ? bmse000091 3 13 ? ? bmse000091 3 14 ? ? bmse000091 3 15 ? ? bmse000091 3 16 ? ? bmse000091 3 17 ? ? bmse000091 3 18 ? ? bmse000091 3 19 ? ? bmse000091 3 20 ? ? bmse000091 3 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 108610896 ? Height bmse000091 3 2 63564276 ? Height bmse000091 3 3 68439856 ? Height bmse000091 3 4 8586595 ? Height bmse000091 3 5 13717677 ? Height bmse000091 3 6 11584793 ? Height bmse000091 3 7 40986228 ? Height bmse000091 3 8 45519064 ? Height bmse000091 3 9 42358568 ? Height bmse000091 3 10 41199224 ? Height bmse000091 3 11 52841884 ? Height bmse000091 3 12 52414480 ? Height bmse000091 3 13 26290648 ? Height bmse000091 3 14 25439848 ? Height bmse000091 3 15 49049636 ? Height bmse000091 3 16 46836204 ? Height bmse000091 3 17 44527360 ? Height bmse000091 3 18 45000456 ? Height bmse000091 3 19 26258192 ? Height bmse000091 3 20 24945748 ? Height bmse000091 3 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 7.849 ? bmse000091 3 2 1 5.875 ? bmse000091 3 3 1 5.862 ? bmse000091 3 4 1 4.807 ? bmse000091 3 5 1 4.796 ? bmse000091 3 6 1 4.783 ? bmse000091 3 7 1 4.411 ? bmse000091 3 8 1 4.405 ? bmse000091 3 9 1 4.400 ? bmse000091 3 10 1 4.395 ? bmse000091 3 11 1 4.267 ? bmse000091 3 12 1 4.261 ? bmse000091 3 13 1 3.907 ? bmse000091 3 14 1 3.902 ? bmse000091 3 15 1 3.881 ? bmse000091 3 16 1 3.876 ? bmse000091 3 17 1 3.824 ? bmse000091 3 18 1 3.818 ? bmse000091 3 19 1 3.799 ? bmse000091 3 20 1 3.792 ? bmse000091 3 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000091 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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" ? 29761.9047619048 ? ? bmse000091 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 1 $software_1 ? ? bmse000091 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000091 4 2 ? ? bmse000091 4 3 ? ? bmse000091 4 4 ? ? bmse000091 4 5 ? ? bmse000091 4 6 ? ? bmse000091 4 7 ? ? bmse000091 4 8 ? ? bmse000091 4 9 ? ? bmse000091 4 10 ? ? bmse000091 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 1 170.87 ? ? ? ? bmse000091 4 2 1 163.65 ? ? ? ? bmse000091 4 3 1 153.59 ? ? ? ? bmse000091 4 4 1 139.4 ? ? ? ? bmse000091 4 5 1 121.1 ? ? ? ? bmse000091 4 6 1 90.99 ? ? ? ? bmse000091 4 7 1 88.7 ? ? ? ? bmse000091 4 8 1 75.91 ? ? ? ? bmse000091 4 9 1 73.9 ? ? ? ? bmse000091 4 10 1 64.61 ? ? ? ? bmse000091 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 ? ? 170.87 ? ? ? 1 1 1 1 C18 ? bmse000091 4 2 1 ? ? 163.65 ? ? ? 1 1 1 1 C16 ? bmse000091 4 3 1 ? ? 153.59 ? ? ? 1 1 1 1 C17 ? bmse000091 4 4 1 ? ? 139.4 ? ? ? 1 1 1 1 C20 ? bmse000091 4 5 1 ? ? 121.1 ? ? ? 1 1 1 1 C19 ? bmse000091 4 6 1 ? ? 90.99 ? ? ? 1 1 1 1 C12 ? bmse000091 4 7 1 ? ? 88.7 ? ? ? 1 1 1 1 C13 ? bmse000091 4 8 1 ? ? 75.91 ? ? ? 1 1 1 1 C14 ? bmse000091 4 9 1 ? ? 73.9 ? ? ? 1 1 1 1 C15 ? bmse000091 4 10 1 ? ? 64.61 ? ? ? 1 1 1 1 C11 ? bmse000091 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000091 4 2 ? ? bmse000091 4 3 ? ? bmse000091 4 4 ? ? bmse000091 4 5 ? ? bmse000091 4 6 ? ? bmse000091 4 7 ? ? bmse000091 4 8 ? ? bmse000091 4 9 ? ? bmse000091 4 10 ? ? bmse000091 4 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 69338664 ? Height bmse000091 4 2 66826476 ? Height bmse000091 4 3 58457216 ? Height bmse000091 4 4 105853800 ? Height bmse000091 4 5 39362624 ? Height bmse000091 4 6 105941712 ? Height bmse000091 4 7 127292640 ? Height bmse000091 4 8 143777040 ? Height bmse000091 4 9 141036624 ? Height bmse000091 4 10 113251888 ? Height bmse000091 4 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 1 170.895 ? bmse000091 4 2 1 163.672 ? bmse000091 4 3 1 153.612 ? bmse000091 4 4 1 139.423 ? bmse000091 4 5 1 121.111 ? bmse000091 4 6 1 90.998 ? bmse000091 4 7 1 88.718 ? bmse000091 4 8 1 75.923 ? bmse000091 4 9 1 73.916 ? bmse000091 4 10 1 64.623 ? bmse000091 4 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000091 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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" ? 29761.9047619048 ? ? bmse000091 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 ? ? bmse000091 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000091 5 2 ? ? bmse000091 5 3 ? ? bmse000091 5 4 ? ? bmse000091 5 5 ? ? bmse000091 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 1 139.4 ? ? ? ? bmse000091 5 2 1 90.99 ? ? ? ? bmse000091 5 3 1 88.7 ? ? ? ? bmse000091 5 4 1 75.91 ? ? ? ? bmse000091 5 5 1 73.9 ? ? ? ? bmse000091 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 ? ? 139.4 ? ? ? 1 1 1 1 C20 ? bmse000091 5 2 1 ? ? 90.99 ? ? ? 1 1 1 1 C12 ? bmse000091 5 3 1 ? ? 88.7 ? ? ? 1 1 1 1 C13 ? bmse000091 5 4 1 ? ? 75.91 ? ? ? 1 1 1 1 C14 ? bmse000091 5 5 1 ? ? 73.9 ? ? ? 1 1 1 1 C15 ? bmse000091 5 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000091 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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" ? 29761.9047619048 ? ? bmse000091 6 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 ? ? bmse000091 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000091 6 2 ? ? bmse000091 6 3 ? ? bmse000091 6 4 ? ? bmse000091 6 5 ? ? bmse000091 6 6 ? ? bmse000091 6 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 1 139.4 ? positive ? ? bmse000091 6 2 1 90.99 ? positive ? ? bmse000091 6 3 1 88.7 ? positive ? ? bmse000091 6 4 1 75.91 ? positive ? ? bmse000091 6 5 1 73.9 ? positive ? ? bmse000091 6 6 1 64.61 ? negative ? ? bmse000091 6 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 ? ? 139.4 ? ? ? 1 1 1 1 C20 ? bmse000091 6 2 1 ? ? 90.99 ? ? ? 1 1 1 1 C12 ? bmse000091 6 3 1 ? ? 88.7 ? ? ? 1 1 1 1 C13 ? bmse000091 6 4 1 ? ? 75.91 ? ? ? 1 1 1 1 C14 ? bmse000091 6 5 1 ? ? 73.9 ? ? ? 1 1 1 1 C15 ? bmse000091 6 6 1 ? ? 64.61 ? ? ? 1 1 1 1 C11 ? bmse000091 6 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000091 _Spectral_peak_list.ID 7 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 8 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _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" ? 6493.50649350649 ? ? bmse000091 7 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000091 7 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 ? ? bmse000091 7 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000091 7 2 ? ? bmse000091 7 3 ? ? bmse000091 7 4 ? ? bmse000091 7 5 ? ? bmse000091 7 6 ? ? bmse000091 7 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 7.84 ? ? ? 1JCH bmse000091 7 1 2 139.43 ? ? ? 1JCH bmse000091 7 2 1 5.86 ? ? ? 1JCH bmse000091 7 2 2 91.05 ? ? ? 1JCH bmse000091 7 3 1 4.25 ? ? ? 1JCH bmse000091 7 3 2 88.79 ? ? ? 1JCH bmse000091 7 4 1 4.78 ? ? ? 1JCH bmse000091 7 4 2 75.96 ? ? ? 1JCH bmse000091 7 5 1 4.39 ? ? ? 1JCH bmse000091 7 5 2 73.96 ? ? ? 1JCH bmse000091 7 6 1 3.84 ? ? ? 1JCH bmse000091 7 6 2 64.69 ? ? ? 1JCH bmse000091 7 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 ? ? 7.84 ? ? ? 1 1 1 1 H33 ? bmse000091 7 1 2 ? ? 139.43 ? ? ? 1 1 1 1 C20 ? bmse000091 7 2 1 ? ? 5.86 ? ? ? 1 1 1 1 H29 ? bmse000091 7 2 2 ? ? 91.05 ? ? ? 1 1 1 1 C12 ? bmse000091 7 3 1 ? ? 4.25 ? ? ? 1 1 1 1 H30 ? bmse000091 7 3 2 ? ? 88.79 ? ? ? 1 1 1 1 C13 ? bmse000091 7 4 1 ? ? 4.78 ? ? ? 1 1 1 1 H31 ? bmse000091 7 4 2 ? ? 75.96 ? ? ? 1 1 1 1 C14 ? bmse000091 7 5 1 ? ? 4.39 ? ? ? 1 1 1 1 H32 ? bmse000091 7 5 2 ? ? 73.96 ? ? ? 1 1 1 1 C15 ? bmse000091 7 6 1 ? ? 3.84 ? ? ? 1 1 1 1 H27 ? bmse000091 7 6 1 ? ? 3.84 ? ? ? 1 1 1 1 H28 ? bmse000091 7 6 2 ? ? 64.69 ? ? ? 1 1 1 1 C11 ? bmse000091 7 stop_ save_