save_entry_information _Entry.Details ? loop_ _Entry_src.Organization_full_name 'Madison Metabolomics Consortium' stop_ loop_ _Entry_author.Ordinal _Entry_author.Family_name _Entry_author.Given_name _Entry_author.Middle_initials 1 Cui Qiu ? 2 Lewis Ian ? 3 Francoz Nathalie ? 4 Anderson Mark E. 5 Markley John L. stop_ save_ save_citations _Citation.Title "Database resources of the National Center for Biotechnology Information." _Citation.Status published _Citation.Type internet _Citation.Journal_abbrev ? _Citation.Journal_volume ? _Citation.Page_first ? _Citation.Page_last ? _Citation.Year 2006 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Family_name _Citation_author.Given_name _Citation_author.Middle_initials 1 Cui Qiu ? 2 Lewis Ian ? 3 Francoz Nathalie ? 4 Anderson Mark E. 5 Markley John L. stop_ save_ save_chem_comp_1 _Chem_comp.Name "Folate" _Chem_comp.Details ? loop_ _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Accession_code PubChem cid 6037 stop_ save_sample_1 loop_ _Sample_component.Mol_common_name _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_err _Sample_component.Concentration_val_units _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code "Folate" Solute 100 ? mM ? ? "Sigma" "Folate" "F7876" D2O Solvent 100 ? % ? ? ? ? ? 'sodium phosphate' Buffer 50 ? mM ? ? ? ? ? 'sodium azide' Cytocide 500 ? uM ? ? ? ? ? DSS Reference 500 ? uM ? ? ? ? ? stop_ save_ save_conditions_1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units pH 7.4 ? pH temperature 298 ? K stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment_file.Directory_path 1 '1D 1H' yes /molecule/nmr/spectra/1H 2 '1D 13C' yes /molecule/nmr/spectra/13C 3 '2D [1H,13C]-HSQC' yes /molecule/nmr/spectra/1H-13C_HSQC stop_ save_ save_chem_shift_reference loop_ _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio DSS H 1 0.00 internal direct 1.000000000 DSS C 13 0.00 ? indirect 0.251449530 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 # # # ################################################################### #THIS INFORMATION IS OPTIONAL save_assigned_chemical_shifts _Assigned_chem_shift_list.Details ? loop_ _Atom_chem_shift.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 1 C14 C 13 58.65 0.01 2 C15 C 13 31.09 0.01 3 C16 C 13 37.09 0.01 4 C17 C 13 47.45 0.01 5 C18 C 13 182.19 0.01 6 C19 C 13 185.20 0.01 7 C20 C 13 171.67 0.01 8 C23 C 13 154.98 0.01 9 C24 C 13 150.41 0.01 10 C25 C 13 123.10 0.01 11 C27 C 13 152.47 0.01 12 C28 C 13 150.97 0.01 13 C29 C 13 113.93 0.01 14 C30 C 13 113.93 0.01 15 C31 C 13 131.32 0.01 16 C32 C 13 131.32 0.01 17 H40 H 1 4.27 0.01 18 H41 H 1 2.15 0.01 19 H42 H 1 2.05 0.01 20 H43 H 1 2.32 0.01 21 H44 H 1 2.32 0.01 22 H45 H 1 3.940 0.005 23 H46 H 1 3.940 0.005 24 H47 H 1 8.372 0.005 25 H48 H 1 6.167 0.005 26 H49 H 1 6.167 0.005 27 H50 H 1 7.368 0.005 28 H51 H 1 7.368 0.005 stop_ save_