save_entry_information _Entry.Details ? loop_ _Entry_src.Organization_full_name ? stop_ loop_ _Entry_author.Ordinal _Entry_author.Family_name _Entry_author.Given_name _Entry_author.Middle_initials 1 ? ? ? 2 ? ? ? 3 ? ? ? 4 ? ? ? 5 ? ? ? stop_ save_ save_citations _Citation.Title ? _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev ? _Citation.Journal_volume ? _Citation.Page_first ? _Citation.Page_last ? _Citation.Year ? _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Family_name _Citation_author.Given_name _Citation_author.Middle_initials 1 ? ? ? 2 ? ? ? 3 ? ? ? 4 ? ? ? 5 ? ? ? stop_ save_ save_chem_comp_1 _Chem_comp.Name ? _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 ? PubChem sid ? 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 ? ? ? ? ? ? ? ? ? ? # example "Folate" Solute 100 ? mM ? ? "Sigma" "Folate" "F7876" # example D2O Solvent 100 ? % ? ? ? ? ? # example 'sodium phosphate' Buffer 50 ? mM ? ? ? ? ? # example 'sodium azide' Cytocide 500 ? uM ? ? ? ? ? # example 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 ? ? ? ? # example pH 7.4 ? pH # example temperature 298 ? K stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Manufacturer ? # example Bruker or Varian _NMR_spectrometer.Model ? # example DMX _NMR_spectrometer.Field_strength ? # example 400 save_ save_experiment_list _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment_file.Directory_path ? ? ? ? # example 1 '1D 1H' yes /molecule/nmr/spectra/1H # example 2 '1D 13C' yes /molecule/nmr/spectra/13C # example 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 ? ? ? ? ? ? ? # example DSS H 1 0.00 internal direct 1.000000000 # example 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 ? ? ? ? ? ? # example 1 C14 C 13 58.65 0.01 # example 2 C15 C 13 31.09 0.01 # example 17 H40 H 1 4.27 0.01 # example 18 H41 H 1 2.15 0.01 stop_ save_