data_bmse000091 ####################### # Entry information # ####################### 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 2013-03-26 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000091 _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.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.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000091 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000091 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000091 4 . . 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000091 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000091 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000091 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000091 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000091 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000091 10 . . 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000091 11 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000091 12 . . 2011-01-28 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000091 13 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000091 14 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000091 15 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000091 16 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000091 17 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000091 18 . . 2011-09-29 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000091 19 . . 2011-09-29 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000091 20 . . 2011-10-03 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000091 21 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from guanosine for database consistency' bmse000091 22 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000091 23 . . 2011-12-15 2006-02-23 update BMRB 'removed existing spectral peaks' bmse000091 24 . . 2011-12-15 2006-02-23 update BMRB 'Updating or adding transitions and assignments - again' bmse000091 25 . . 2012-07-19 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000091 26 . . 2012-07-19 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000091 27 . . 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000091 28 . . 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000091 29 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164932 to database loop' bmse000091 30 . . 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000091 31 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000091 32 . . 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000091 33 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000091 34 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000091 stop_ save_ ############### # Citations # ############### 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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. 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_ ############################################# # Molecular system (assembly) description # ############################################# 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.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 guanosine 1 $guanosine yes native no no bmse000091 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_guanosine _Entity.Sf_category entity _Entity.Sf_framecode guanosine _Entity.Entry_ID bmse000091 _Entity.ID 1 _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_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 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.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $guanosine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000091 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 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.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $guanosine 'chemical synthesis' bmse000091 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000091 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Guanosine _Chem_comp.Type non-polymer _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.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 bmse000091.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000091.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID '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_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/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 ; INCHI na na bmse000091 1 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 INCHI ALATIS 3.003 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.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O20 O 7.3435 0.6702 1 bmse000091 1 O18 O 4.8055 1.1746 2 bmse000091 1 O17 O 6.0873 2.9324 3 bmse000091 1 O16 O 9.0681 1.8482 4 bmse000091 1 O19 O 4.2690 -3.3924 5 bmse000091 1 N15 N 6.0812 -0.5877 6 bmse000091 1 N13 N 4.2690 -0.3925 7 bmse000091 1 N12 N 6.0812 -2.1972 8 bmse000091 1 N14 N 3.4030 -1.8924 9 bmse000091 1 N11 N 2.5369 -0.3925 10 bmse000091 1 C9 C 6.3919 0.3628 11 bmse000091 1 C6 C 5.8055 1.1728 12 bmse000091 1 C5 C 6.3947 1.9808 13 bmse000091 1 C3 C 7.3452 1.6702 14 bmse000091 1 C1 C 8.1552 2.2566 15 bmse000091 1 C7 C 5.1350 -0.8925 16 bmse000091 1 C2 C 6.6648 -1.3924 17 bmse000091 1 C4 C 5.1350 -1.8924 18 bmse000091 1 C8 C 4.2690 -2.3925 19 bmse000091 1 C10 C 3.4030 -0.8925 20 bmse000091 1 H27 H 5.7794 0.2669 21 bmse000091 1 H26 H 5.5250 1.7257 22 bmse000091 1 H25 H 5.7825 2.0789 23 bmse000091 1 H24 H 7.8972 1.3877 24 bmse000091 1 H21 H 8.5028 2.7700 25 bmse000091 1 H22 H 7.7100 2.6880 26 bmse000091 1 H33 H 4.4964 1.7120 27 bmse000091 1 H23 H 7.2848 -1.3924 28 bmse000091 1 H32 H 6.5030 3.3924 29 bmse000091 1 H30 H 4.2690 0.2275 30 bmse000091 1 H31 H 9.5703 2.2118 31 bmse000091 1 H28 H 2.0000 -0.7025 32 bmse000091 1 H29 H 2.5369 0.2275 33 bmse000091 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O20 O1 BMRB bmse000091 1 O18 O2 BMRB bmse000091 1 O17 O3 BMRB bmse000091 1 O16 O4 BMRB bmse000091 1 O19 O5 BMRB bmse000091 1 N15 N6 BMRB bmse000091 1 N13 N7 BMRB bmse000091 1 N12 N8 BMRB bmse000091 1 N14 N9 BMRB bmse000091 1 N11 N10 BMRB bmse000091 1 C9 C11 BMRB bmse000091 1 C6 C12 BMRB bmse000091 1 C5 C13 BMRB bmse000091 1 C3 C14 BMRB bmse000091 1 C1 C15 BMRB bmse000091 1 C7 C16 BMRB bmse000091 1 C2 C17 BMRB bmse000091 1 C4 C18 BMRB bmse000091 1 C8 C19 BMRB bmse000091 1 C10 C20 BMRB bmse000091 1 H27 H21 BMRB bmse000091 1 H26 H22 BMRB bmse000091 1 H25 H23 BMRB bmse000091 1 H24 H24 BMRB bmse000091 1 H21 H25 BMRB bmse000091 1 H22 H26 BMRB bmse000091 1 H33 H27 BMRB bmse000091 1 H23 H28 BMRB bmse000091 1 H32 H29 BMRB bmse000091 1 H30 H30 BMRB bmse000091 1 H31 H31 BMRB bmse000091 1 H28 H32 BMRB bmse000091 1 H29 H33 BMRB bmse000091 1 O20 O20 ALATIS bmse000091 1 O18 O18 ALATIS bmse000091 1 O17 O17 ALATIS bmse000091 1 O16 O16 ALATIS bmse000091 1 O19 O19 ALATIS bmse000091 1 N15 N15 ALATIS bmse000091 1 N13 N13 ALATIS bmse000091 1 N12 N12 ALATIS bmse000091 1 N14 N14 ALATIS bmse000091 1 N11 N11 ALATIS bmse000091 1 C9 C9 ALATIS bmse000091 1 C6 C6 ALATIS bmse000091 1 C5 C5 ALATIS bmse000091 1 C3 C3 ALATIS bmse000091 1 C1 C1 ALATIS bmse000091 1 C7 C7 ALATIS bmse000091 1 C2 C2 ALATIS bmse000091 1 C4 C4 ALATIS bmse000091 1 C8 C8 ALATIS bmse000091 1 C10 C10 ALATIS bmse000091 1 H27 H27 ALATIS bmse000091 1 H26 H26 ALATIS bmse000091 1 H25 H25 ALATIS bmse000091 1 H24 H24 ALATIS bmse000091 1 H21 H21 ALATIS bmse000091 1 H22 H22 ALATIS bmse000091 1 H33 H33 ALATIS bmse000091 1 H23 H23 ALATIS bmse000091 1 H32 H32 ALATIS bmse000091 1 H30 H30 ALATIS bmse000091 1 H31 H31 ALATIS bmse000091 1 H28 H28 ALATIS bmse000091 1 H29 H29 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O20 C9 bmse000091 1 2 covalent SING O20 C3 bmse000091 1 3 covalent SING C6 O18 bmse000091 1 4 covalent SING O18 H33 bmse000091 1 5 covalent SING C5 O17 bmse000091 1 6 covalent SING O17 H32 bmse000091 1 7 covalent SING O16 C1 bmse000091 1 8 covalent SING O16 H31 bmse000091 1 9 covalent DOUB O19 C8 bmse000091 1 10 covalent SING C9 N15 bmse000091 1 11 covalent SING N15 C7 bmse000091 1 12 covalent SING N15 C2 bmse000091 1 13 covalent SING N13 C7 bmse000091 1 14 covalent SING N13 C10 bmse000091 1 15 covalent SING N13 H30 bmse000091 1 16 covalent DOUB N12 C2 bmse000091 1 17 covalent SING N12 C4 bmse000091 1 18 covalent SING N14 C8 bmse000091 1 19 covalent DOUB N14 C10 bmse000091 1 20 covalent SING N11 C10 bmse000091 1 21 covalent SING N11 H28 bmse000091 1 22 covalent SING N11 H29 bmse000091 1 23 covalent SING C9 C6 bmse000091 1 24 covalent SING C9 H27 bmse000091 1 25 covalent SING C6 C5 bmse000091 1 26 covalent SING C6 H26 bmse000091 1 27 covalent SING C5 C3 bmse000091 1 28 covalent SING C5 H25 bmse000091 1 29 covalent SING C3 C1 bmse000091 1 30 covalent SING C3 H24 bmse000091 1 31 covalent SING C1 H21 bmse000091 1 32 covalent SING C1 H22 bmse000091 1 33 covalent DOUB C7 C4 bmse000091 1 34 covalent SING C2 H23 bmse000091 1 35 covalent SING C4 C8 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000091 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 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_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_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_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_ ############################ # Computer software used # ############################ 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 loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000091 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000091 _NMR_spectrometer.ID 2 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000091 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H, 0.5 mM' yes 2 $sample_2 isotropic 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 2 $Bruker_DMX_400 bmse000091 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory nmr/set02/ 'NMR experiment directory' bmse000091 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000091 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000091 1 1 02.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000091 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000091 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000091 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000091 1 2 02.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000091 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000091 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000091 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000091 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000091 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000091 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000091 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000091 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000091 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000091 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000091 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000091 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000091 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000091 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000091 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000091 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000091 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000091 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000091 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000091 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000091 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000091 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000091 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000091 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000091 1 11 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000091 1 11 00.png image/png nmr/set04/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000091 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000091 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 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 # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 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 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.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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C9 C 13 64.61 1 C11 bmse000091 1 2 1 1 1 C6 C 13 90.985 1 C12 bmse000091 1 3 1 1 1 C5 C 13 88.699 1 C13 bmse000091 1 4 1 1 1 C3 C 13 75.910 1 C14 bmse000091 1 5 1 1 1 C1 C 13 73.897 1 C15 bmse000091 1 6 1 1 1 C7 C 13 163.653 1 C16 bmse000091 1 7 1 1 1 C2 C 13 153.590 1 C17 bmse000091 1 8 1 1 1 C4 C 13 170.871 1 C18 bmse000091 1 9 1 1 1 C8 C 13 121.098 1 C19 bmse000091 1 10 1 1 1 C10 C 13 139.399 1 C20 bmse000091 1 11 1 1 1 H33 H 1 3.854 1 H27 bmse000091 1 12 1 1 1 H23 H 1 3.854 1 H28 bmse000091 1 13 1 1 1 H32 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 H28 H 1 4.403 1 H32 bmse000091 1 17 1 1 1 H29 H 1 7.849 1 H33 bmse000091 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1Hp5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5 _Spectral_peak_list.Entry_ID 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000091 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000091 1 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000091 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000091 2 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000091 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000091 3 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.85 1 1 1 1 H29 bmse000091 3 2 1 5.87 1 1 1 1 H32 bmse000091 3 3 1 4.8 1 1 1 1 H31 bmse000091 3 4 1 4.4 1 1 1 1 H28 bmse000091 3 5 1 4.27 1 1 1 1 H30 bmse000091 3 6 1 3.85 1 1 1 1 H33 bmse000091 3 6 1 3.85 1 1 1 1 H23 bmse000091 3 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000091 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000091 4 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 170.87 1 1 1 1 C4 bmse000091 4 2 1 163.65 1 1 1 1 C7 bmse000091 4 3 1 153.59 1 1 1 1 C2 bmse000091 4 4 1 139.4 1 1 1 1 C10 bmse000091 4 5 1 121.1 1 1 1 1 C8 bmse000091 4 6 1 90.99 1 1 1 1 C6 bmse000091 4 7 1 88.7 1 1 1 1 C5 bmse000091 4 8 1 75.91 1 1 1 1 C3 bmse000091 4 9 1 73.9 1 1 1 1 C1 bmse000091 4 10 1 64.61 1 1 1 1 C9 bmse000091 4 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000091 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000091 5 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 139.4 1 1 1 1 C10 bmse000091 5 2 1 90.99 1 1 1 1 C6 bmse000091 5 3 1 88.7 1 1 1 1 C5 bmse000091 5 4 1 75.91 1 1 1 1 C3 bmse000091 5 5 1 73.9 1 1 1 1 C1 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000091 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000091 6 stop_ loop_ _Peak.ID _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.Phase_val _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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 139.4 1 1 1 1 C10 bmse000091 6 2 1 90.99 1 1 1 1 C6 bmse000091 6 3 1 88.7 1 1 1 1 C5 bmse000091 6 4 1 75.91 1 1 1 1 C3 bmse000091 6 5 1 73.9 1 1 1 1 C1 bmse000091 6 6 1 64.61 1 1 1 1 C9 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000091 7 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.84 1 1 1 1 H29 bmse000091 7 1 2 139.43 1 1 1 1 C10 bmse000091 7 2 1 5.86 1 1 1 1 H32 bmse000091 7 2 2 91.05 1 1 1 1 C6 bmse000091 7 3 1 4.25 1 1 1 1 H30 bmse000091 7 3 2 88.79 1 1 1 1 C5 bmse000091 7 4 1 4.78 1 1 1 1 H31 bmse000091 7 4 2 75.96 1 1 1 1 C3 bmse000091 7 5 1 4.39 1 1 1 1 H28 bmse000091 7 5 2 73.96 1 1 1 1 C1 bmse000091 7 6 1 3.84 1 1 1 1 H33 bmse000091 7 6 1 3.84 1 1 1 1 H23 bmse000091 7 6 2 64.69 1 1 1 1 C9 bmse000091 7 stop_ save_