data_34516 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34516 _Entry.Title ; Parallel 17-mer DNA G-quadruplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-05-04 _Entry.Accession_date 2020-05-04 _Entry.Last_release_date 2020-07-14 _Entry.Original_release_date 2020-07-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . 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.ORCID _Entry_author.Entry_ID 1 P. Srb P. . . . 34516 2 C. Curtis C. . . . 34516 3 V. Veverka V. . . . 34516 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34516 G-quaruplex . 34516 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34516 spectral_peak_list 2 34516 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 34 34516 '1H chemical shifts' 119 34516 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 2 . . 2022-06-15 2020-05-04 update BMRB 'update entry citation' 34516 1 . . 2021-01-25 2020-05-04 original author 'original release' 34516 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6YY4 'BMRB Entry Tracking System' 34516 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34516 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33544841 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Overlapping but distinct: a new model for G-quadruplex biochemical specificity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 49 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1816 _Citation.Page_last 1827 _Citation.Year 2021 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Martin Volek M. . . . 34516 1 2 Sofia Kolesnikova S. . . . 34516 1 3 Katerina Svehlova K. . . . 34516 1 4 Pavel Srb P. . . . 34516 1 5 Rachel Sgallova R. . . . 34516 1 6 Tereza Streckerova T. . . . 34516 1 7 Juan Redondo J. A. . . 34516 1 8 Vaclav Veverka V. . . . 34516 1 9 Edward Curtis E. A. . . 34516 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34516 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*GP*GP*GP*TP*GP*GP*GP*AP*AP*GP*GP*GP*TP*GP*GP*GP*A)-3')" _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _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 unit_1 1 $entity_1 A A yes . . . . . . 34516 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34516 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGGTGGGAAGGGTGGGA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5453.519 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DG . 34516 1 2 . DG . 34516 1 3 . DG . 34516 1 4 . DT . 34516 1 5 . DG . 34516 1 6 . DG . 34516 1 7 . DG . 34516 1 8 . DA . 34516 1 9 . DA . 34516 1 10 . DG . 34516 1 11 . DG . 34516 1 12 . DG . 34516 1 13 . DT . 34516 1 14 . DG . 34516 1 15 . DG . 34516 1 16 . DG . 34516 1 17 . DA . 34516 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 34516 1 . DG 2 2 34516 1 . DG 3 3 34516 1 . DT 4 4 34516 1 . DG 5 5 34516 1 . DG 6 6 34516 1 . DG 7 7 34516 1 . DA 8 8 34516 1 . DA 9 9 34516 1 . DG 10 10 34516 1 . DG 11 11 34516 1 . DG 12 12 34516 1 . DT 13 13 34516 1 . DG 14 14 34516 1 . DG 15 15 34516 1 . DG 16 16 34516 1 . DA 17 17 34516 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 34516 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34516 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 34516 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34516 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34516 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.8 mM 5'-D(*GP*GP*GP*TP*GP*GP*GP*AP*AP*GP*GP*GP*TP*GP*GP*GP*A)-3', 25 mM deuterated TRIS, 200 mM potassium chloride, 1 mM magnesium chloride, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 5'-D(*GP*GP*GP*TP*GP*GP*GP*AP*AP*GP*GP*GP*TP*GP*GP*GP*A)-3' 'natural abundance' . . 1 $entity_1 . . 0.8 . . mM . . . . 34516 1 2 TRIS deuterated . . . . . . 25 . . mM . . . . 34516 1 3 'potassium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 34516 1 4 'magnesium chloride' 'natural abundance' . . . . . . 1 . . mM . . . . 34516 1 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 34516 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . 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 'ionic strength' 225 . mM 34516 1 pH 7.5 . pH 34516 1 pressure 1 . atm 34516 1 temperature 298 . K 34516 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34516 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34516 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34516 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34516 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34516 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34516 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34516 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34516 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 850 . . . 34516 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 34516 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34516 1 2 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34516 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34516 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34516 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34516 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34516 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34516 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34516 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D TOCSY' . . . 34516 1 2 '2D NOESY' . . . 34516 1 3 '2D 1H-13C HSQC' . . . 34516 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _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 1 DG H1 H 1 11.416 0.002 . . . . . . A 1 DG H1 . 34516 1 2 . 1 . 1 1 1 DG H1' H 1 5.974 0.001 . . . . . . A 1 DG H1' . 34516 1 3 . 1 . 1 1 1 DG H2' H 1 2.712 0.001 . . . . . . A 1 DG H2' . 34516 1 4 . 1 . 1 1 1 DG H2'' H 1 2.216 0.001 . . . . . . A 1 DG H2'' . 34516 1 5 . 1 . 1 1 1 DG H3' H 1 4.798 0.001 . . . . . . A 1 DG H3' . 34516 1 6 . 1 . 1 1 1 DG H4' H 1 4.563 0.000 . . . . . . A 1 DG H4' . 34516 1 7 . 1 . 1 1 1 DG H5' H 1 3.936 0.003 . . . . . . A 1 DG H5' . 34516 1 8 . 1 . 1 1 1 DG H5'' H 1 3.886 0.001 . . . . . . A 1 DG H5'' . 34516 1 9 . 1 . 1 1 1 DG H8 H 1 7.826 0.001 . . . . . . A 1 DG H8 . 34516 1 10 . 1 . 1 1 1 DG C1' C 13 85.348 0.000 . . . . . . A 1 DG C1' . 34516 1 11 . 1 . 1 1 1 DG C5' C 13 64.645 0.005 . . . . . . A 1 DG C5' . 34516 1 12 . 1 . 1 1 1 DG C8 C 13 138.768 0.000 . . . . . . A 1 DG C8 . 34516 1 13 . 1 . 1 2 2 DG H1 H 1 11.091 0.002 . . . . . . A 2 DG H1 . 34516 1 14 . 1 . 1 2 2 DG H1' H 1 6.114 0.001 . . . . . . A 2 DG H1' . 34516 1 15 . 1 . 1 2 2 DG H2' H 1 2.936 0.001 . . . . . . A 2 DG H2' . 34516 1 16 . 1 . 1 2 2 DG H2'' H 1 2.606 0.000 . . . . . . A 2 DG H2'' . 34516 1 17 . 1 . 1 2 2 DG H3' H 1 5.033 0.000 . . . . . . A 2 DG H3' . 34516 1 18 . 1 . 1 2 2 DG H4' H 1 4.582 0.001 . . . . . . A 2 DG H4' . 34516 1 19 . 1 . 1 2 2 DG H5' H 1 4.290 0.000 . . . . . . A 2 DG H5' . 34516 1 20 . 1 . 1 2 2 DG H5'' H 1 4.226 0.000 . . . . . . A 2 DG H5'' . 34516 1 21 . 1 . 1 2 2 DG H8 H 1 7.740 0.000 . . . . . . A 2 DG H8 . 34516 1 22 . 1 . 1 2 2 DG H21 H 1 6.721 0.000 . . . . . . A 2 DG H21 . 34516 1 23 . 1 . 1 2 2 DG C1' C 13 84.584 0.000 . . . . . . A 2 DG C1' . 34516 1 24 . 1 . 1 3 3 DG H1 H 1 10.966 0.002 . . . . . . A 3 DG H1 . 34516 1 25 . 1 . 1 3 3 DG H1' H 1 6.388 0.002 . . . . . . A 3 DG H1' . 34516 1 26 . 1 . 1 3 3 DG H2' H 1 2.523 0.000 . . . . . . A 3 DG H2' . 34516 1 27 . 1 . 1 3 3 DG H2'' H 1 2.741 0.000 . . . . . . A 3 DG H2'' . 34516 1 28 . 1 . 1 3 3 DG H3' H 1 5.120 0.001 . . . . . . A 3 DG H3' . 34516 1 29 . 1 . 1 3 3 DG H4' H 1 4.603 0.002 . . . . . . A 3 DG H4' . 34516 1 30 . 1 . 1 3 3 DG H5' H 1 4.110 0.000 . . . . . . A 3 DG H5' . 34516 1 31 . 1 . 1 3 3 DG H8 H 1 7.776 0.001 . . . . . . A 3 DG H8 . 34516 1 32 . 1 . 1 3 3 DG C8 C 13 137.890 0.000 . . . . . . A 3 DG C8 . 34516 1 33 . 1 . 1 4 4 DT H1' H 1 6.533 0.000 . . . . . . A 4 DT H1' . 34516 1 34 . 1 . 1 5 5 DG H1 H 1 11.212 0.002 . . . . . . A 5 DG H1 . 34516 1 35 . 1 . 1 5 5 DG H1' H 1 6.233 0.003 . . . . . . A 5 DG H1' . 34516 1 36 . 1 . 1 5 5 DG H2' H 1 2.180 0.002 . . . . . . A 5 DG H2' . 34516 1 37 . 1 . 1 5 5 DG H2'' H 1 2.784 0.002 . . . . . . A 5 DG H2'' . 34516 1 38 . 1 . 1 5 5 DG H3' H 1 5.175 0.001 . . . . . . A 5 DG H3' . 34516 1 39 . 1 . 1 5 5 DG H4' H 1 4.564 0.002 . . . . . . A 5 DG H4' . 34516 1 40 . 1 . 1 5 5 DG H5' H 1 4.338 0.000 . . . . . . A 5 DG H5' . 34516 1 41 . 1 . 1 5 5 DG H5'' H 1 4.401 0.001 . . . . . . A 5 DG H5'' . 34516 1 42 . 1 . 1 5 5 DG H8 H 1 7.866 0.000 . . . . . . A 5 DG H8 . 34516 1 43 . 1 . 1 5 5 DG C1' C 13 86.413 0.000 . . . . . . A 5 DG C1' . 34516 1 44 . 1 . 1 6 6 DG H1 H 1 11.306 0.006 . . . . . . A 6 DG H1 . 34516 1 45 . 1 . 1 6 6 DG H1' H 1 5.983 0.001 . . . . . . A 6 DG H1' . 34516 1 46 . 1 . 1 6 6 DG H2' H 1 2.601 0.000 . . . . . . A 6 DG H2' . 34516 1 47 . 1 . 1 6 6 DG H2'' H 1 2.692 0.003 . . . . . . A 6 DG H2'' . 34516 1 48 . 1 . 1 6 6 DG H3' H 1 5.010 0.001 . . . . . . A 6 DG H3' . 34516 1 49 . 1 . 1 6 6 DG H4' H 1 4.550 0.005 . . . . . . A 6 DG H4' . 34516 1 50 . 1 . 1 6 6 DG H5' H 1 4.334 0.000 . . . . . . A 6 DG H5' . 34516 1 51 . 1 . 1 6 6 DG H5'' H 1 4.224 0.000 . . . . . . A 6 DG H5'' . 34516 1 52 . 1 . 1 6 6 DG H8 H 1 7.800 0.000 . . . . . . A 6 DG H8 . 34516 1 53 . 1 . 1 6 6 DG C1' C 13 83.700 0.000 . . . . . . A 6 DG C1' . 34516 1 54 . 1 . 1 6 6 DG C3' C 13 79.327 0.000 . . . . . . A 6 DG C3' . 34516 1 55 . 1 . 1 6 6 DG C8 C 13 138.341 0.000 . . . . . . A 6 DG C8 . 34516 1 56 . 1 . 1 7 7 DG H1 H 1 11.269 0.002 . . . . . . A 7 DG H1 . 34516 1 57 . 1 . 1 7 7 DG H1' H 1 6.131 0.000 . . . . . . A 7 DG H1' . 34516 1 58 . 1 . 1 7 7 DG H2' H 1 2.342 0.000 . . . . . . A 7 DG H2' . 34516 1 59 . 1 . 1 7 7 DG H2'' H 1 2.409 0.000 . . . . . . A 7 DG H2'' . 34516 1 60 . 1 . 1 7 7 DG H3' H 1 4.841 0.000 . . . . . . A 7 DG H3' . 34516 1 61 . 1 . 1 7 7 DG H4' H 1 4.492 0.000 . . . . . . A 7 DG H4' . 34516 1 62 . 1 . 1 7 7 DG H8 H 1 7.603 0.001 . . . . . . A 7 DG H8 . 34516 1 63 . 1 . 1 10 10 DG H1 H 1 11.316 0.003 . . . . . . A 10 DG H1 . 34516 1 64 . 1 . 1 10 10 DG H1' H 1 6.004 0.000 . . . . . . A 10 DG H1' . 34516 1 65 . 1 . 1 10 10 DG H8 H 1 7.867 0.000 . . . . . . A 10 DG H8 . 34516 1 66 . 1 . 1 11 11 DG H1 H 1 11.101 0.001 . . . . . . A 11 DG H1 . 34516 1 67 . 1 . 1 11 11 DG H1' H 1 6.147 0.001 . . . . . . A 11 DG H1' . 34516 1 68 . 1 . 1 11 11 DG H2' H 1 2.757 0.000 . . . . . . A 11 DG H2' . 34516 1 69 . 1 . 1 11 11 DG H2'' H 1 2.951 0.000 . . . . . . A 11 DG H2'' . 34516 1 70 . 1 . 1 11 11 DG H3' H 1 5.063 0.000 . . . . . . A 11 DG H3' . 34516 1 71 . 1 . 1 11 11 DG H4' H 1 4.582 0.000 . . . . . . A 11 DG H4' . 34516 1 72 . 1 . 1 11 11 DG H5' H 1 4.290 0.000 . . . . . . A 11 DG H5' . 34516 1 73 . 1 . 1 11 11 DG H5'' H 1 4.229 0.000 . . . . . . A 11 DG H5'' . 34516 1 74 . 1 . 1 11 11 DG H8 H 1 7.897 0.001 . . . . . . A 11 DG H8 . 34516 1 75 . 1 . 1 11 11 DG H21 H 1 6.603 0.000 . . . . . . A 11 DG H21 . 34516 1 76 . 1 . 1 11 11 DG C1' C 13 84.346 0.000 . . . . . . A 11 DG C1' . 34516 1 77 . 1 . 1 12 12 DG H1 H 1 11.162 0.001 . . . . . . A 12 DG H1 . 34516 1 78 . 1 . 1 12 12 DG H1' H 1 6.377 0.001 . . . . . . A 12 DG H1' . 34516 1 79 . 1 . 1 12 12 DG H2' H 1 2.514 0.000 . . . . . . A 12 DG H2' . 34516 1 80 . 1 . 1 12 12 DG H2'' H 1 2.709 0.000 . . . . . . A 12 DG H2'' . 34516 1 81 . 1 . 1 12 12 DG H3' H 1 5.126 0.005 . . . . . . A 12 DG H3' . 34516 1 82 . 1 . 1 12 12 DG H4' H 1 4.587 0.000 . . . . . . A 12 DG H4' . 34516 1 83 . 1 . 1 12 12 DG H8 H 1 7.766 0.000 . . . . . . A 12 DG H8 . 34516 1 84 . 1 . 1 12 12 DG C1' C 13 84.656 0.000 . . . . . . A 12 DG C1' . 34516 1 85 . 1 . 1 12 12 DG C3' C 13 80.552 0.000 . . . . . . A 12 DG C3' . 34516 1 86 . 1 . 1 12 12 DG C8 C 13 138.019 0.000 . . . . . . A 12 DG C8 . 34516 1 87 . 1 . 1 13 13 DT H1' H 1 6.532 0.000 . . . . . . A 13 DT H1' . 34516 1 88 . 1 . 1 13 13 DT H2' H 1 2.748 0.001 . . . . . . A 13 DT H2' . 34516 1 89 . 1 . 1 13 13 DT H2'' H 1 2.509 0.002 . . . . . . A 13 DT H2'' . 34516 1 90 . 1 . 1 13 13 DT H3' H 1 5.102 0.000 . . . . . . A 13 DT H3' . 34516 1 91 . 1 . 1 13 13 DT H4' H 1 4.577 0.005 . . . . . . A 13 DT H4' . 34516 1 92 . 1 . 1 13 13 DT H5' H 1 4.341 0.002 . . . . . . A 13 DT H5' . 34516 1 93 . 1 . 1 13 13 DT H5'' H 1 4.279 0.000 . . . . . . A 13 DT H5'' . 34516 1 94 . 1 . 1 13 13 DT H6 H 1 7.830 0.000 . . . . . . A 13 DT H6 . 34516 1 95 . 1 . 1 13 13 DT H71 H 1 1.990 0.001 . . . . . . A 13 DT H71 . 34516 1 96 . 1 . 1 13 13 DT C1' C 13 87.663 0.000 . . . . . . A 13 DT C1' . 34516 1 97 . 1 . 1 13 13 DT C3' C 13 78.199 0.000 . . . . . . A 13 DT C3' . 34516 1 98 . 1 . 1 13 13 DT C4' C 13 87.409 0.000 . . . . . . A 13 DT C4' . 34516 1 99 . 1 . 1 13 13 DT C5' C 13 67.793 0.003 . . . . . . A 13 DT C5' . 34516 1 100 . 1 . 1 13 13 DT C6 C 13 139.920 0.000 . . . . . . A 13 DT C6 . 34516 1 101 . 1 . 1 14 14 DG H1 H 1 11.096 0.002 . . . . . . A 14 DG H1 . 34516 1 102 . 1 . 1 14 14 DG H1' H 1 6.201 0.003 . . . . . . A 14 DG H1' . 34516 1 103 . 1 . 1 14 14 DG H2' H 1 2.198 0.004 . . . . . . A 14 DG H2' . 34516 1 104 . 1 . 1 14 14 DG H2'' H 1 2.721 0.002 . . . . . . A 14 DG H2'' . 34516 1 105 . 1 . 1 14 14 DG H3' H 1 5.180 0.002 . . . . . . A 14 DG H3' . 34516 1 106 . 1 . 1 14 14 DG H4' H 1 4.547 0.003 . . . . . . A 14 DG H4' . 34516 1 107 . 1 . 1 14 14 DG H5' H 1 4.335 0.000 . . . . . . A 14 DG H5' . 34516 1 108 . 1 . 1 14 14 DG H5'' H 1 4.227 0.000 . . . . . . A 14 DG H5'' . 34516 1 109 . 1 . 1 14 14 DG H8 H 1 7.890 0.003 . . . . . . A 14 DG H8 . 34516 1 110 . 1 . 1 14 14 DG C1' C 13 86.349 0.000 . . . . . . A 14 DG C1' . 34516 1 111 . 1 . 1 14 14 DG C3' C 13 80.948 0.000 . . . . . . A 14 DG C3' . 34516 1 112 . 1 . 1 15 15 DG H1 H 1 11.041 0.001 . . . . . . A 15 DG H1 . 34516 1 113 . 1 . 1 15 15 DG H1' H 1 5.946 0.000 . . . . . . A 15 DG H1' . 34516 1 114 . 1 . 1 15 15 DG H2' H 1 2.779 0.000 . . . . . . A 15 DG H2' . 34516 1 115 . 1 . 1 15 15 DG H2'' H 1 2.612 0.000 . . . . . . A 15 DG H2'' . 34516 1 116 . 1 . 1 15 15 DG H3' H 1 5.044 0.000 . . . . . . A 15 DG H3' . 34516 1 117 . 1 . 1 15 15 DG H4' H 1 4.522 0.003 . . . . . . A 15 DG H4' . 34516 1 118 . 1 . 1 15 15 DG H5' H 1 4.303 0.000 . . . . . . A 15 DG H5' . 34516 1 119 . 1 . 1 15 15 DG H5'' H 1 4.184 0.000 . . . . . . A 15 DG H5'' . 34516 1 120 . 1 . 1 15 15 DG H8 H 1 7.792 0.001 . . . . . . A 15 DG H8 . 34516 1 121 . 1 . 1 15 15 DG H21 H 1 5.951 0.000 . . . . . . A 15 DG H21 . 34516 1 122 . 1 . 1 15 15 DG C1' C 13 83.797 0.000 . . . . . . A 15 DG C1' . 34516 1 123 . 1 . 1 15 15 DG C4' C 13 87.305 0.000 . . . . . . A 15 DG C4' . 34516 1 124 . 1 . 1 15 15 DG C8 C 13 138.164 0.000 . . . . . . A 15 DG C8 . 34516 1 125 . 1 . 1 16 16 DG H1 H 1 10.729 0.000 . . . . . . A 16 DG H1 . 34516 1 126 . 1 . 1 16 16 DG H1' H 1 5.908 0.001 . . . . . . A 16 DG H1' . 34516 1 127 . 1 . 1 16 16 DG H2' H 1 2.689 0.002 . . . . . . A 16 DG H2' . 34516 1 128 . 1 . 1 16 16 DG H2'' H 1 2.380 0.002 . . . . . . A 16 DG H2'' . 34516 1 129 . 1 . 1 16 16 DG H3' H 1 4.950 0.001 . . . . . . A 16 DG H3' . 34516 1 130 . 1 . 1 16 16 DG H4' H 1 4.388 0.003 . . . . . . A 16 DG H4' . 34516 1 131 . 1 . 1 16 16 DG H5' H 1 4.110 0.005 . . . . . . A 16 DG H5' . 34516 1 132 . 1 . 1 16 16 DG H5'' H 1 4.241 0.002 . . . . . . A 16 DG H5'' . 34516 1 133 . 1 . 1 16 16 DG H8 H 1 7.407 0.001 . . . . . . A 16 DG H8 . 34516 1 134 . 1 . 1 16 16 DG C1' C 13 84.076 0.000 . . . . . . A 16 DG C1' . 34516 1 135 . 1 . 1 16 16 DG C3' C 13 79.438 0.000 . . . . . . A 16 DG C3' . 34516 1 136 . 1 . 1 16 16 DG C4' C 13 87.076 0.005 . . . . . . A 16 DG C4' . 34516 1 137 . 1 . 1 16 16 DG C5 C 13 116.606 0.000 . . . . . . A 16 DG C5 . 34516 1 138 . 1 . 1 16 16 DG C5' C 13 68.807 0.000 . . . . . . A 16 DG C5' . 34516 1 139 . 1 . 1 17 17 DA H1' H 1 6.085 0.001 . . . . . . A 17 DA H1' . 34516 1 140 . 1 . 1 17 17 DA H2 H 1 7.495 0.001 . . . . . . A 17 DA H2 . 34516 1 141 . 1 . 1 17 17 DA H2' H 1 2.441 0.003 . . . . . . A 17 DA H2' . 34516 1 142 . 1 . 1 17 17 DA H2'' H 1 2.325 0.002 . . . . . . A 17 DA H2'' . 34516 1 143 . 1 . 1 17 17 DA H3' H 1 4.635 0.000 . . . . . . A 17 DA H3' . 34516 1 144 . 1 . 1 17 17 DA H4' H 1 4.138 0.003 . . . . . . A 17 DA H4' . 34516 1 145 . 1 . 1 17 17 DA H5' H 1 4.233 0.000 . . . . . . A 17 DA H5' . 34516 1 146 . 1 . 1 17 17 DA H5'' H 1 4.132 0.000 . . . . . . A 17 DA H5'' . 34516 1 147 . 1 . 1 17 17 DA H8 H 1 8.025 0.000 . . . . . . A 17 DA H8 . 34516 1 148 . 1 . 1 17 17 DA C1' C 13 84.830 0.000 . . . . . . A 17 DA C1' . 34516 1 149 . 1 . 1 17 17 DA C2 C 13 154.785 0.000 . . . . . . A 17 DA C2 . 34516 1 150 . 1 . 1 17 17 DA C3' C 13 71.993 0.006 . . . . . . A 17 DA C3' . 34516 1 151 . 1 . 1 17 17 DA C4' C 13 87.296 0.005 . . . . . . A 17 DA C4' . 34516 1 152 . 1 . 1 17 17 DA C5' C 13 67.019 0.003 . . . . . . A 17 DA C5' . 34516 1 153 . 1 . 1 17 17 DA C8 C 13 141.719 0.014 . . . . . . A 17 DA C8 . 34516 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 34516 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # Number of peaks 111 1 2.331 7.593 1 U 5.5e+05 0 e 0 0 0 0 2 11.408 11.085 1 U 2.86e+05 0 e 0 44 53 0 3 11.302 11.093 1 U 5.15e+05 0 e 0 84 86 0 4 11.302 11.197 1 U 6.2e+05 0 e 0 84 71 0 5 11.037 11.038 1 U 1.54e+07 0 e 0 129 129 0 6 6.723 11.085 1 U 8.7e+05 0 e 0 56 53 0 7 6.599 11.096 1 U 8.46e+05 0 e 0 89 86 0 8 2.189 11.088 1 U 1.65e+05 0 e 0 0 0 0 9 2.179 6.237 1 U 1.13e+06 0 e 0 8 7 0 10 2.196 6.203 1 U 2.39e+05 0 e 0 119 32 0 11 2.938 6.116 1 U 2.81e+06 0 e 0 55 3 0 12 2.604 6.116 1 U 1.99e+06 0 e 0 54 3 0 13 6.378 7.763 1 U 6.52e+05 0 e 0 28 29 0 14 2.515 6.382 1 U 5.18e+06 0 e 0 0 0 0 15 5.123 6.373 1 U 4.34e+05 0 e 0 100 28 0 16 7.770 5.120 1 U 2.02e+06 0 e 0 29 100 0 17 4.319 5.118 1 U 1.68e+06 0 e 0 0 0 0 18 4.592 5.120 1 U 9.88e+05 0 e 0 0 0 0 19 2.944 5.120 1 U 1.45e+05 0 e 0 88 100 0 20 4.525 5.124 1 U 9.32e+04 0 e 0 0 0 0 21 7.592 7.592 1 U 1.75e+06 0 e 0 0 0 0 22 2.786 6.239 1 U 5.84e+05 0 e 0 9 7 0 23 2.182 5.176 1 U 1.68e+06 0 e 0 8 10 0 24 2.785 5.174 1 U 1.04e+06 0 e 0 9 10 0 25 2.180 4.568 1 U 3.01e+05 0 e 0 8 11 0 26 2.184 4.401 1 U 1.32e+05 0 e 0 8 72 0 27 2.180 4.336 1 U 1.91e+05 0 e 0 8 73 0 28 4.400 5.176 1 U 9.69e+05 0 e 0 72 10 0 29 4.338 5.177 1 U 9.07e+05 0 e 0 73 10 0 30 4.593 6.388 1 U 3.63e+05 0 e 0 66 5 0 31 4.592 6.027 1 U 6.96e+04 0 e 0 0 0 0 32 6.532 7.833 1 U 1.82e+06 0 e 0 30 31 0 33 6.532 5.176 1 U 1.92e+05 0 e 0 68 10 0 34 6.533 5.103 1 U 8.67e+05 0 e 0 30 110 0 35 6.533 4.582 1 U 9.44e+05 0 e 0 0 0 0 36 6.532 4.561 1 U 7.11e+05 0 e 0 0 0 0 37 6.532 4.400 1 U 1.33e+05 0 e 0 0 0 0 38 6.532 4.338 1 U 3.23e+05 0 e 0 0 0 0 39 6.533 4.277 1 U 1.78e+05 0 e 0 0 0 0 40 6.530 4.529 1 U 9.56e+04 0 e 0 0 0 0 41 6.532 2.745 1 U 3.98e+06 0 e 0 0 0 0 42 6.532 2.505 1 U 1.5e+06 0 e 0 0 0 0 43 6.533 1.986 1 U 2.93e+05 0 e 0 0 0 0 44 1.973 2.466 1 U 2.08e+05 0 e 0 0 0 0 45 1.983 2.504 1 U 5.98e+05 0 e 0 0 0 0 46 1.982 2.745 1 U 3.51e+05 0 e 0 0 0 0 47 2.757 2.465 1 U 3.25e+05 0 e 0 0 0 0 48 5.080 2.466 1 U 3.54e+05 0 e 0 0 0 0 49 6.506 2.460 1 U 1.89e+05 0 e 0 0 0 0 50 7.850 2.465 1 U 2.72e+05 0 e 0 0 0 0 51 5.077 7.821 1 U 2.47e+05 0 e 0 0 0 0 52 1.988 4.583 1 U 1.61e+05 0 e 0 0 0 0 53 1.986 4.337 1 U 2.2e+05 0 e 0 0 0 0 54 1.985 4.281 1 U 1.31e+05 0 e 0 0 0 0 55 1.985 5.104 1 U 1.48e+05 0 e 0 0 0 0 56 1.986 6.533 1 U 1.45e+05 0 e 0 0 0 0 57 2.509 6.532 1 U 2.65e+06 0 e 0 108 30 0 58 2.744 6.532 1 U 6.39e+06 0 e 0 109 30 0 59 4.403 6.531 1 U 4.3e+04 0 e 0 72 68 0 60 4.270 6.534 1 U 1.27e+05 0 e 0 112 30 0 61 4.339 6.534 1 U 1.89e+05 0 e 0 113 30 0 62 4.567 6.532 1 U 5.46e+05 0 e 0 111 30 0 63 5.104 6.532 1 U 7.12e+05 0 e 0 110 30 0 64 7.833 6.533 1 U 1.55e+06 0 e 0 31 30 0 65 6.533 6.533 1 U 6.28e+07 0 e 0 0 0 0 66 5.175 6.239 1 U 2.52e+05 0 e 0 0 0 0 67 5.182 6.206 1 U 1.56e+05 0 e 0 0 0 0 68 6.239 7.863 1 U 3.1e+05 0 e 0 7 12 0 69 6.237 7.799 1 U 3.71e+05 0 e 0 7 17 0 70 4.561 6.240 1 U 2.01e+05 0 e 0 11 7 0 71 4.336 6.239 1 U 1.17e+05 0 e 0 73 7 0 72 4.396 6.239 1 U 7.51e+04 0 e 0 72 7 0 73 6.237 5.175 1 U 3.52e+05 0 e 0 7 10 0 74 6.239 2.789 1 U 4.95e+05 0 e 0 7 9 0 75 6.237 2.180 1 U 3.5e+05 0 e 0 7 8 0 76 6.238 4.568 1 U 3.91e+05 0 e 0 7 11 0 77 6.233 4.399 1 U 7.47e+04 0 e 0 7 72 0 78 6.239 4.337 1 U 1.23e+05 0 e 0 7 73 0 79 6.240 4.220 1 U 1.41e+05 0 e 0 7 73 0 80 6.236 5.979 1 U 7.47e+04 0 e 0 7 13 0 81 6.242 4.546 1 U 1.32e+05 0 e 0 0 0 0 82 4.472 5.002 1 U 2.02e+05 0 e 0 0 0 0 83 4.592 2.398 1 U 1.8e+05 0 e 0 0 0 0 84 4.595 2.284 1 U 1.45e+05 0 e 0 0 0 0 85 7.982 2.286 1 U 1.25e+05 0 e 0 0 0 0 86 7.976 2.397 1 U 2.55e+05 0 e 0 0 0 0 87 4.101 2.287 1 U 1.22e+05 0 e 0 0 0 0 88 7.978 4.598 1 U 2.45e+05 0 e 0 0 0 0 89 6.027 4.596 1 U 1.32e+05 0 e 0 0 0 0 90 2.739 6.388 1 U 1.01e+06 0 e 0 0 0 0 91 2.713 6.380 1 U 1.03e+06 0 e 0 0 0 0 92 2.784 6.377 1 U 1.73e+05 0 e 0 0 0 0 93 6.392 7.773 1 U 6.78e+05 0 e 0 5 6 0 94 7.799 6.239 1 U 2.73e+05 0 e 0 0 0 0 95 7.792 6.206 1 U 1.88e+05 0 e 0 35 32 0 96 7.864 6.239 1 U 1.71e+05 0 e 0 0 0 0 97 7.877 6.203 1 U 4.78e+04 0 e 0 33 32 0 98 7.896 6.150 1 U 1.74e+05 0 e 0 27 26 0 99 7.762 6.151 1 U 5.64e+05 0 e 0 29 26 0 100 7.773 6.115 1 U 6.77e+05 0 e 0 6 3 0 101 7.738 6.115 1 U 3.9e+05 0 e 0 4 3 0 102 8.021 6.082 1 U 8.66e+05 0 e 0 0 0 0 103 7.492 6.083 1 U 9.18e+04 0 e 0 0 0 0 104 8.021 5.908 1 U 5.57e+05 0 e 0 39 36 0 105 7.815 5.977 1 U 3.93e+05 0 e 0 2 1 0 106 7.791 5.948 1 U 3.27e+05 0 e 0 35 34 0 107 7.739 5.977 1 U 3.7e+05 0 e 0 4 1 0 108 7.590 5.982 1 U 1.37e+05 0 e 0 0 0 0 109 7.404 5.948 1 U 7.08e+05 0 e 0 37 34 0 110 7.403 5.908 1 U 5.34e+05 0 e 0 37 36 0 111 4.595 4.102 1 U 3.18e+05 0 e 0 66 67 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 16 ppm . . . 4.7 . . 34516 1 2 . . H 1 H . . 16 ppm . . . 4.7 . . 34516 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 34516 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # Number of peaks 613 1 11.041 10.729 1 U 4.87e+05 0 e 0 129 143 0 2 10.729 11.041 1 U 5.61e+05 0 e 0 143 129 0 3 10.728 10.968 1 U 1.85e+05 0 e 0 143 62 0 4 10.729 11.092 1 U 1.73e+05 0 e 0 143 53 0 5 10.729 11.163 1 U 1.38e+05 0 e 0 143 97 0 6 10.968 11.091 1 U 5.94e+05 0 e 0 62 53 0 7 11.090 10.967 1 U 4.01e+05 0 e 0 53 62 0 8 10.968 10.729 1 U 1.22e+05 0 e 0 62 143 0 9 11.094 10.729 1 U 1.01e+05 0 e 0 53 143 0 10 11.161 10.729 1 U 1.24e+05 0 e 0 97 143 0 11 10.967 11.267 1 U 1.47e+05 0 e 0 62 81 0 12 10.967 11.164 1 U 6.32e+04 0 e 0 62 97 0 13 11.269 10.967 1 U 1.14e+05 0 e 0 81 62 0 14 11.160 11.040 1 U 1.05e+05 0 e 0 97 129 0 15 11.041 11.164 1 U 1.89e+05 0 e 0 129 97 0 16 11.416 11.042 1 U 7.69e+04 0 e 0 44 129 0 17 11.418 11.092 1 U 3.98e+05 0 e 0 44 53 0 18 11.103 11.163 1 U 7.73e+05 0 e 0 86 97 0 19 11.273 11.164 1 U 1.06e+05 0 e 0 81 97 0 20 11.162 11.268 1 U 1.91e+05 0 e 0 97 81 0 21 11.416 11.212 1 U 1.43e+05 0 e 0 44 71 0 22 11.314 11.212 1 U 4.27e+05 0 e 0 84 71 0 23 11.211 11.420 1 U 1.02e+05 0 e 0 71 44 0 24 11.316 11.414 1 U 1.58e+05 0 e 0 84 44 0 25 11.212 11.319 1 U 4.06e+05 0 e 0 71 84 0 26 11.100 11.320 1 U 6.16e+05 0 e 0 118 84 0 27 11.099 11.268 1 U 2.09e+05 0 e 0 0 0 0 28 11.095 11.213 1 U 3.89e+05 0 e 0 118 71 0 29 11.318 11.101 1 U 5.61e+05 0 e 0 84 86 0 30 11.213 11.093 1 U 1.33e+05 0 e 0 71 118 0 31 11.213 11.301 1 U 2.43e+05 0 e 0 71 77 0 32 10.964 11.299 1 U 5.52e+04 0 e 0 62 77 0 33 11.042 11.097 1 U 8.05e+05 0 e 0 129 118 0 34 11.097 11.041 1 U 5.5e+05 0 e 0 118 129 0 35 11.418 11.418 1 U 3e+06 0 e 0 0 0 0 36 4.950 7.407 1 U 1.79e+06 0 e 0 146 37 0 37 5.044 7.407 1 U 7.95e+05 0 e 0 133 37 0 38 5.946 7.408 1 U 1.85e+06 0 e 0 34 37 0 39 5.910 7.407 1 U 1.33e+06 0 e 0 36 37 0 40 5.908 8.025 1 U 1.3e+06 0 e 0 36 39 0 41 6.085 8.025 1 U 2.02e+06 0 e 0 38 39 0 42 4.950 8.025 1 U 8.76e+05 0 e 0 146 39 0 43 4.635 8.025 1 U 2.82e+06 0 e 0 160 39 0 44 4.135 8.025 1 U 1.08e+06 0 e 0 161 39 0 45 4.239 8.025 1 U 6.36e+05 0 e 0 0 0 0 46 8.025 7.408 1 U 5.95e+05 0 e 0 39 37 0 47 7.792 7.407 1 U 4.95e+05 0 e 0 35 37 0 48 5.044 7.792 1 U 1.19e+06 0 e 0 133 35 0 49 4.113 7.407 1 U 5.44e+05 0 e 0 149 37 0 50 4.243 7.407 1 U 6.03e+05 0 e 0 148 37 0 51 4.950 5.908 1 U 7.85e+05 0 e 0 146 36 0 52 2.379 7.407 1 U 5.69e+06 0 e 0 144 37 0 53 2.688 7.408 1 U 3.48e+06 0 e 0 145 37 0 54 4.390 7.407 1 U 4.62e+05 0 e 0 147 37 0 55 2.613 7.407 1 U 1.91e+06 0 e 0 130 37 0 56 2.779 7.408 1 U 3.53e+06 0 e 0 131 37 0 57 4.526 7.793 1 U 4.1e+05 0 e 0 134 35 0 58 4.520 7.407 1 U 2.11e+05 0 e 0 134 37 0 59 4.184 7.792 1 U 4.3e+05 0 e 0 136 35 0 60 4.303 7.792 1 U 5.24e+05 0 e 0 135 35 0 61 2.379 8.025 1 U 1.78e+06 0 e 0 144 39 0 62 2.688 8.025 1 U 3.54e+06 0 e 0 145 39 0 63 2.441 8.025 1 U 5.95e+06 0 e 0 159 39 0 64 2.325 8.025 1 U 2.27e+06 0 e 0 158 39 0 65 6.085 7.495 1 U 3.96e+05 0 e 0 38 157 0 66 7.496 7.776 1 U 2.07e+05 0 e 0 0 0 0 67 6.114 7.776 1 U 2.04e+06 0 e 0 3 6 0 68 4.389 8.025 1 U 1.96e+05 0 e 0 147 39 0 69 5.044 5.947 1 U 6.52e+05 0 e 0 133 34 0 70 1.990 1.990 1 U 4.55e+08 0 e 0 0 0 0 71 5.102 7.830 1 U 3.79e+06 0 e 0 110 31 0 72 4.578 7.830 1 U 1.5e+06 0 e 0 111 31 0 73 2.510 7.829 1 U 1.23e+07 0 e 0 108 31 0 74 2.747 7.829 1 U 5.52e+06 0 e 0 109 31 0 75 1.990 7.830 1 U 1.77e+07 0 e 0 114 31 0 76 6.532 7.830 1 U 2.89e+06 0 e 0 30 31 0 77 4.339 1.989 1 U 5.14e+05 0 e 0 113 114 0 78 4.278 1.989 1 U 3.01e+05 0 e 0 112 114 0 79 4.583 1.991 1 U 2.95e+05 0 e 0 111 114 0 80 6.378 8.403 1 U 2.41e+05 0 e 0 0 0 0 81 2.215 11.042 1 U 1.75e+05 0 e 0 45 129 0 82 2.712 11.042 1 U 1.61e+05 0 e 0 46 129 0 83 4.798 7.827 1 U 1.23e+06 0 e 0 47 2 0 84 5.973 7.827 1 U 1.34e+06 0 e 0 1 2 0 85 2.181 11.092 1 U 1.55e+05 0 e 0 8 53 0 86 2.195 11.101 1 U 1.51e+05 0 e 0 119 86 0 87 2.721 11.102 1 U 1.44e+05 0 e 0 120 86 0 88 2.783 11.092 1 U 1.3e+05 0 e 0 9 53 0 89 5.974 7.740 1 U 1.07e+06 0 e 0 1 4 0 90 6.114 7.740 1 U 7.74e+05 0 e 0 3 4 0 91 5.033 7.740 1 U 1.06e+06 0 e 0 57 4 0 92 2.606 7.740 1 U 3.28e+06 0 e 0 54 4 0 93 2.935 7.740 1 U 1.76e+06 0 e 0 55 4 0 94 4.581 7.740 1 U 3.82e+05 0 e 0 58 4 0 95 4.226 7.740 1 U 4.72e+05 0 e 0 59 4 0 96 4.290 7.740 1 U 7.06e+05 0 e 0 60 4 0 97 4.798 7.740 1 U 6.66e+05 0 e 0 47 4 0 98 2.217 7.827 1 U 3.73e+06 0 e 0 45 2 0 99 2.217 7.740 1 U 1.69e+06 0 e 0 45 4 0 100 2.712 7.740 1 U 3.53e+06 0 e 0 46 4 0 101 3.885 7.827 1 U 1.35e+06 0 e 0 49 2 0 102 3.937 7.827 1 U 9.65e+05 0 e 0 50 2 0 103 6.231 7.866 1 U 7.99e+05 0 e 0 7 12 0 104 6.231 7.800 1 U 8.68e+05 0 e 0 7 17 0 105 5.983 7.801 1 U 6.26e+05 0 e 0 13 17 0 106 5.010 7.801 1 U 1.23e+06 0 e 0 16 17 0 107 4.554 7.800 1 U 5.07e+05 0 e 0 78 17 0 108 4.224 7.801 1 U 4.34e+05 0 e 0 79 17 0 109 4.334 7.800 1 U 5.7e+05 0 e 0 80 17 0 110 5.947 7.792 1 U 8.43e+05 0 e 0 34 35 0 111 6.201 7.792 1 U 7.21e+05 0 e 0 32 35 0 112 6.721 11.091 1 U 1.25e+06 0 e 0 56 53 0 113 6.602 11.102 1 U 1.15e+06 0 e 0 89 86 0 114 5.951 11.041 1 U 8.2e+05 0 e 0 132 129 0 115 6.721 7.866 1 U 2.49e+05 0 e 0 56 12 0 116 6.720 7.801 1 U 3.39e+05 0 e 0 56 17 0 117 6.603 7.792 1 U 2.9e+05 0 e 0 89 35 0 118 6.387 7.776 1 U 1.44e+06 0 e 0 5 6 0 119 10.729 7.495 1 U 7.78e+05 0 e 0 143 157 0 120 10.729 7.776 1 U 2.86e+05 0 e 0 143 6 0 121 10.728 7.741 1 U 1.49e+05 0 e 0 143 4 0 122 10.967 7.801 1 U 1.89e+05 0 e 0 62 17 0 123 6.147 7.766 1 U 1.91e+06 0 e 0 26 29 0 124 6.377 7.766 1 U 1.41e+06 0 e 0 28 29 0 125 6.146 7.896 1 U 2.94e+05 0 e 0 26 27 0 126 11.267 7.766 1 U 2.47e+05 0 e 0 81 29 0 127 11.270 7.896 1 U 7.45e+04 0 e 0 81 27 0 128 11.314 7.897 1 U 1.11e+05 0 e 0 77 27 0 129 10.967 7.496 1 U 1.25e+05 0 e 0 62 157 0 130 11.163 7.495 1 U 1.3e+05 0 e 0 97 157 0 131 11.089 7.800 1 U 3.35e+05 0 e 0 53 17 0 132 5.983 7.604 1 U 2.81e+05 0 e 0 13 21 0 133 10.963 7.602 1 U 3.03e+04 0 e 0 62 21 0 134 11.040 7.740 1 U 2.73e+05 0 e 0 129 4 0 135 11.041 7.827 1 U 2.56e+05 0 e 0 129 2 0 136 11.091 7.865 1 U 2.91e+05 0 e 0 53 12 0 137 11.418 7.866 1 U 2.15e+05 0 e 0 44 12 0 138 11.097 7.827 1 U 3.6e+05 0 e 0 118 2 0 139 11.214 7.867 1 U 7.12e+04 0 e 0 71 25 0 140 6.004 7.897 1 U 1.25e+05 0 e 0 22 27 0 141 11.162 7.408 1 U 2.43e+05 0 e 0 97 37 0 142 11.163 7.791 1 U 1.71e+05 0 e 0 97 35 0 143 11.102 7.791 1 U 2.93e+05 0 e 0 86 35 0 144 6.201 7.891 1 U 1.69e+05 0 e 0 32 33 0 145 11.102 7.893 1 U 6.86e+04 0 e 0 86 33 0 146 11.313 7.892 1 U 1.12e+05 0 e 0 84 33 0 147 3.935 7.740 1 U 8.56e+04 0 e 0 0 0 0 148 3.883 7.741 1 U 8.73e+04 0 e 0 0 0 0 149 5.063 7.896 1 U 3.79e+05 0 e 0 90 27 0 150 5.182 7.890 1 U 2.41e+05 0 e 0 121 33 0 151 5.178 6.533 1 U 2.54e+05 0 e 0 121 30 0 152 2.380 5.908 1 U 1.6e+06 0 e 0 144 36 0 153 2.689 5.908 1 U 2.81e+06 0 e 0 145 36 0 154 2.612 5.947 1 U 1.27e+06 0 e 0 130 34 0 155 2.779 5.946 1 U 1.97e+06 0 e 0 131 34 0 156 2.601 5.983 1 U 8.16e+05 0 e 0 14 13 0 157 2.217 5.974 1 U 8.42e+05 0 e 0 45 1 0 158 2.323 6.085 1 U 4.02e+06 0 e 0 158 38 0 159 2.439 6.085 1 U 1.6e+06 0 e 0 159 38 0 160 2.606 6.115 1 U 1.39e+06 0 e 0 54 3 0 161 2.936 6.115 1 U 2.24e+06 0 e 0 55 3 0 162 2.951 6.147 1 U 1.77e+06 0 e 0 88 26 0 163 2.757 6.147 1 U 6.7e+05 0 e 0 87 26 0 164 2.195 6.201 1 U 5.35e+05 0 e 0 119 32 0 165 2.719 6.199 1 U 8.78e+05 0 e 0 120 32 0 166 2.181 6.232 1 U 8.29e+05 0 e 0 8 7 0 167 2.783 6.233 1 U 1.16e+06 0 e 0 9 7 0 168 2.509 6.532 1 U 3.37e+06 0 e 0 108 30 0 169 2.749 6.532 1 U 8.49e+06 0 e 0 109 30 0 170 2.741 6.387 1 U 1.93e+06 0 e 0 64 5 0 171 2.523 6.387 1 U 4.1e+06 0 e 0 63 5 0 172 2.709 6.377 1 U 1.83e+06 0 e 0 99 28 0 173 2.514 6.377 1 U 3.77e+06 0 e 0 98 28 0 174 2.710 5.974 1 U 1.99e+06 0 e 0 46 1 0 175 2.695 5.982 1 U 1.45e+06 0 e 0 15 13 0 176 1.989 6.532 1 U 3.18e+05 0 e 0 114 30 0 177 5.101 6.532 1 U 1.24e+06 0 e 0 110 30 0 178 4.571 6.532 1 U 1.99e+06 0 e 0 111 30 0 179 4.279 6.532 1 U 4.33e+05 0 e 0 112 30 0 180 4.342 6.532 1 U 6.86e+05 0 e 0 113 30 0 181 5.176 6.232 1 U 4.75e+05 0 e 0 10 7 0 182 5.180 6.200 1 U 3.5e+05 0 e 0 121 32 0 183 5.063 6.147 1 U 5.43e+05 0 e 0 90 26 0 184 5.033 6.115 1 U 7.2e+05 0 e 0 57 3 0 185 5.010 5.984 1 U 4.1e+05 0 e 0 16 13 0 186 4.797 5.975 1 U 4.83e+05 0 e 0 47 1 0 187 3.938 5.974 1 U 2.11e+05 0 e 0 50 1 0 188 3.886 5.975 1 U 1.95e+05 0 e 0 49 1 0 189 4.390 5.908 1 U 1.17e+06 0 e 0 147 36 0 190 4.239 5.908 1 U 1.43e+06 0 e 0 0 0 0 191 4.131 5.908 1 U 9.31e+05 0 e 0 0 0 0 192 5.121 6.386 1 U 1.51e+06 0 e 0 65 5 0 193 5.121 6.377 1 U 1.38e+06 0 e 0 100 28 0 194 4.545 5.983 1 U 5.77e+05 0 e 0 78 13 0 195 4.520 5.946 1 U 1.08e+06 0 e 0 134 34 0 196 4.635 6.085 1 U 5.88e+05 0 e 0 160 38 0 197 4.601 6.389 1 U 1.27e+06 0 e 0 66 5 0 198 4.587 6.378 1 U 1.36e+06 0 e 0 101 28 0 199 4.562 6.232 1 U 8.47e+05 0 e 0 11 7 0 200 4.550 6.200 1 U 5.34e+05 0 e 0 122 32 0 201 4.582 6.147 1 U 1.15e+06 0 e 0 91 26 0 202 4.583 6.115 1 U 1.19e+06 0 e 0 58 3 0 203 4.563 5.975 1 U 4.01e+05 0 e 0 48 1 0 204 2.600 5.011 1 U 5.85e+05 0 e 0 14 16 0 205 2.688 5.011 1 U 3.38e+05 0 e 0 15 16 0 206 6.113 7.866 1 U 1.47e+05 0 e 0 3 12 0 207 5.976 7.866 1 U 1.36e+05 0 e 0 1 12 0 208 2.607 10.730 1 U 1.35e+05 0 e 0 0 0 0 209 2.936 10.729 1 U 1.01e+05 0 e 0 0 0 0 210 7.495 10.729 1 U 6.4e+05 0 e 0 0 0 0 211 7.741 10.729 1 U 2.69e+05 0 e 0 0 0 0 212 7.774 10.729 1 U 3.14e+05 0 e 0 0 0 0 213 7.740 11.041 1 U 3.24e+05 0 e 0 0 0 0 214 7.826 11.041 1 U 2.16e+05 0 e 0 0 0 0 215 7.765 11.267 1 U 3.17e+05 0 e 0 0 0 0 216 7.897 11.267 1 U 2.35e+05 0 e 0 0 0 0 217 2.525 7.773 1 U 3.71e+06 0 e 0 0 0 0 218 2.515 7.768 1 U 3.7e+06 0 e 0 0 0 0 219 2.606 7.776 1 U 2.65e+06 0 e 0 0 0 0 220 2.606 7.797 1 U 4.84e+06 0 e 0 0 0 0 221 2.708 7.766 1 U 5.37e+06 0 e 0 0 0 0 222 2.742 7.775 1 U 5.07e+06 0 e 0 0 0 0 223 2.782 7.799 1 U 4.25e+06 0 e 0 0 0 0 224 2.937 7.775 1 U 4.95e+06 0 e 0 0 0 0 225 2.948 7.767 1 U 4.44e+06 0 e 0 0 0 0 226 2.783 7.865 1 U 1.33e+06 0 e 0 0 0 0 227 7.829 6.532 1 U 1.83e+06 0 e 0 0 0 0 228 7.774 6.392 1 U 7.9e+05 0 e 0 6 5 0 229 7.800 6.232 1 U 4.2e+05 0 e 0 0 0 0 230 7.792 6.198 1 U 3.27e+05 0 e 0 35 32 0 231 7.866 6.232 1 U 3.3e+05 0 e 0 0 0 0 232 7.884 6.202 1 U 1.53e+05 0 e 0 33 32 0 233 7.896 6.148 1 U 3.29e+05 0 e 0 27 26 0 234 7.766 6.147 1 U 8.87e+05 0 e 0 29 26 0 235 7.775 6.115 1 U 9.97e+05 0 e 0 6 3 0 236 7.742 6.115 1 U 5.2e+05 0 e 0 4 3 0 237 8.025 6.085 1 U 1.05e+06 0 e 0 0 0 0 238 7.495 6.085 1 U 1.74e+05 0 e 0 0 0 0 239 8.025 5.908 1 U 6.17e+05 0 e 0 39 36 0 240 7.822 5.975 1 U 4.77e+05 0 e 0 2 1 0 241 7.792 5.946 1 U 4.73e+05 0 e 0 35 34 0 242 7.740 5.974 1 U 5.37e+05 0 e 0 4 1 0 243 7.604 5.984 1 U 3.29e+05 0 e 0 0 0 0 244 7.408 5.946 1 U 9.56e+05 0 e 0 37 34 0 245 7.407 5.908 1 U 7.03e+05 0 e 0 37 36 0 246 6.203 5.973 1 U 1.64e+05 0 e 0 0 0 0 247 5.971 6.200 1 U 2.52e+05 0 e 0 0 0 0 248 5.978 6.236 1 U 2.34e+05 0 e 0 0 0 0 249 4.336 6.385 1 U 1.01e+06 0 e 0 0 0 0 250 4.279 6.384 1 U 8.48e+05 0 e 0 0 0 0 251 4.339 6.233 1 U 4.48e+05 0 e 0 0 0 0 252 4.332 6.147 1 U 1.42e+06 0 e 0 0 0 0 253 4.323 6.115 1 U 1.71e+06 0 e 0 0 0 0 254 4.140 6.085 1 U 1.77e+06 0 e 0 0 0 0 255 4.112 5.947 1 U 7.08e+05 0 e 0 0 0 0 256 4.186 5.948 1 U 2.19e+05 0 e 0 0 0 0 257 4.289 5.974 1 U 1.41e+06 0 e 0 0 0 0 258 4.226 5.975 1 U 5.1e+05 0 e 0 0 0 0 259 2.186 5.178 1 U 2.49e+06 0 e 0 0 0 0 260 2.782 5.176 1 U 1.38e+06 0 e 0 0 0 0 261 2.720 5.181 1 U 1.29e+06 0 e 0 0 0 0 262 2.520 5.122 1 U 2.61e+06 0 e 0 0 0 0 263 2.508 5.102 1 U 1.9e+06 0 e 0 0 0 0 264 2.710 5.127 1 U 1.87e+06 0 e 0 0 0 0 265 2.742 5.120 1 U 2.07e+06 0 e 0 0 0 0 266 2.749 5.102 1 U 1.35e+06 0 e 0 0 0 0 267 2.611 5.042 1 U 1.14e+06 0 e 0 0 0 0 268 2.778 5.046 1 U 7.72e+05 0 e 0 0 0 0 269 2.936 5.034 1 U 6.39e+05 0 e 0 0 0 0 270 2.949 5.064 1 U 6.13e+05 0 e 0 0 0 0 271 2.942 5.122 1 U 1.58e+05 0 e 0 0 0 0 272 2.688 4.951 1 U 2.07e+05 0 e 0 0 0 0 273 2.381 4.950 1 U 2.52e+05 0 e 0 0 0 0 274 1.991 5.102 1 U 1.12e+05 0 e 0 0 0 0 275 2.776 4.520 1 U 1.2e+05 0 e 0 0 0 0 276 2.611 4.520 1 U 1.05e+05 0 e 0 0 0 0 277 2.514 4.341 1 U 6.03e+05 0 e 0 0 0 0 278 2.187 4.341 1 U 2.09e+05 0 e 0 0 0 0 279 2.215 4.289 1 U 4.59e+05 0 e 0 0 0 0 280 2.323 4.141 1 U 1.09e+06 0 e 0 0 0 0 281 2.441 4.141 1 U 7.81e+05 0 e 0 0 0 0 282 2.325 4.234 1 U 1.64e+05 0 e 0 0 0 0 283 2.380 4.238 1 U 2.9e+05 0 e 0 0 0 0 284 2.444 4.236 1 U 1.93e+05 0 e 0 0 0 0 285 2.380 4.390 1 U 3.23e+05 0 e 0 0 0 0 286 2.508 4.278 1 U 3.54e+05 0 e 0 0 0 0 287 2.609 4.296 1 U 3.21e+05 0 e 0 0 0 0 288 2.714 4.290 1 U 7.68e+05 0 e 0 0 0 0 289 2.743 4.328 1 U 5.3e+05 0 e 0 0 0 0 290 2.941 4.324 1 U 3.07e+05 0 e 0 0 0 0 291 2.936 4.289 1 U 3.4e+05 0 e 0 0 0 0 292 2.938 4.231 1 U 1.23e+05 0 e 0 0 0 0 293 2.781 4.234 1 U 2.43e+05 0 e 0 0 0 0 294 2.693 4.235 1 U 4.75e+05 0 e 0 0 0 0 295 2.605 4.231 1 U 3.22e+05 0 e 0 0 0 0 296 2.613 4.189 1 U 1.64e+05 0 e 0 0 0 0 297 2.719 4.189 1 U 1.99e+05 0 e 0 0 0 0 298 2.786 4.178 1 U 2.06e+05 0 e 0 0 0 0 299 2.689 4.139 1 U 3.35e+05 0 e 0 0 0 0 300 2.212 2.722 1 U 3.25e+06 0 e 0 0 0 0 301 2.212 2.705 1 U 2.95e+06 0 e 0 0 0 0 302 2.181 2.791 1 U 1.73e+06 0 e 0 0 0 0 303 2.181 2.774 1 U 1.6e+06 0 e 0 0 0 0 304 2.612 2.771 1 U 2.95e+06 0 e 0 0 0 0 305 2.511 2.747 1 U 1.29e+07 0 e 0 0 0 0 306 2.606 2.944 1 U 2.73e+06 0 e 0 0 0 0 307 2.606 2.927 1 U 2.12e+06 0 e 0 0 0 0 308 2.754 2.943 1 U 1.49e+06 0 e 0 0 0 0 309 4.313 2.942 1 U 5.55e+05 0 e 0 0 0 0 310 4.580 2.943 1 U 5.44e+05 0 e 0 0 0 0 311 5.039 2.943 1 U 1.61e+06 0 e 0 0 0 0 312 5.046 2.771 1 U 1.7e+06 0 e 0 0 0 0 313 5.109 2.744 1 U 3.24e+06 0 e 0 0 0 0 314 5.175 2.791 1 U 9.32e+05 0 e 0 0 0 0 315 5.176 2.773 1 U 8.96e+05 0 e 0 0 0 0 316 5.181 2.728 1 U 9.03e+05 0 e 0 0 0 0 317 4.798 2.721 1 U 9.82e+05 0 e 0 0 0 0 318 4.950 2.696 1 U 1.62e+06 0 e 0 0 0 0 319 4.798 2.703 1 U 9.14e+05 0 e 0 0 0 0 320 5.011 2.684 1 U 9.93e+05 0 e 0 0 0 0 321 6.119 2.944 1 U 1.38e+06 0 e 0 0 0 0 322 5.947 2.771 1 U 1.28e+06 0 e 0 0 0 0 323 5.947 2.786 1 U 1.2e+06 0 e 0 0 0 0 324 5.907 2.696 1 U 1.88e+06 0 e 0 0 0 0 325 5.907 2.681 1 U 1.51e+06 0 e 0 0 0 0 326 5.974 2.721 1 U 1.16e+06 0 e 0 0 0 0 327 5.976 2.702 1 U 1.23e+06 0 e 0 0 0 0 328 6.199 2.727 1 U 6.34e+05 0 e 0 0 0 0 329 6.199 2.712 1 U 5.72e+05 0 e 0 0 0 0 330 6.231 2.791 1 U 7.25e+05 0 e 0 0 0 0 331 6.232 2.773 1 U 6.55e+05 0 e 0 0 0 0 332 6.532 2.748 1 U 4.67e+06 0 e 0 0 0 0 333 6.383 2.725 1 U 1.16e+06 0 e 0 0 0 0 334 7.407 2.786 1 U 1.04e+06 0 e 0 0 0 0 335 7.407 2.771 1 U 1.13e+06 0 e 0 0 0 0 336 7.407 2.696 1 U 1.26e+06 0 e 0 0 0 0 337 7.770 2.944 1 U 2.16e+06 0 e 0 0 0 0 338 7.897 2.942 1 U 5.21e+05 0 e 0 0 0 0 339 7.897 2.811 1 U 7.32e+05 0 e 0 0 0 0 340 7.895 2.794 1 U 7.18e+05 0 e 0 0 0 0 341 8.025 2.696 1 U 1.13e+06 0 e 0 0 0 0 342 7.828 2.746 1 U 2.25e+06 0 e 0 0 0 0 343 7.794 2.772 1 U 1.95e+06 0 e 0 0 0 0 344 7.776 2.726 1 U 2.13e+06 0 e 0 0 0 0 345 7.765 2.707 1 U 1.92e+06 0 e 0 0 0 0 346 7.827 3.933 1 U 5.14e+05 0 e 0 0 0 0 347 7.826 3.890 1 U 4.92e+05 0 e 0 0 0 0 348 7.407 2.613 1 U 7.29e+05 0 e 0 0 0 0 349 7.407 2.379 1 U 1.7e+06 0 e 0 0 0 0 350 7.740 2.606 1 U 1.29e+06 0 e 0 0 0 0 351 7.793 2.612 1 U 2.25e+06 0 e 0 0 0 0 352 7.769 2.520 1 U 1.96e+06 0 e 0 0 0 0 353 7.829 2.507 1 U 3.84e+06 0 e 0 0 0 0 354 8.024 2.432 1 U 1.58e+06 0 e 0 0 0 0 355 8.025 2.379 1 U 5.86e+05 0 e 0 0 0 0 356 8.024 2.326 1 U 1.32e+06 0 e 0 0 0 0 357 7.867 2.181 1 U 5.42e+05 0 e 0 0 0 0 358 7.799 2.181 1 U 8.95e+05 0 e 0 0 0 0 359 7.825 2.217 1 U 7.8e+05 0 e 0 0 0 0 360 7.740 2.218 1 U 5.18e+05 0 e 0 0 0 0 361 7.829 1.990 1 U 1.73e+07 0 e 0 0 0 0 362 6.114 2.605 1 U 7.28e+05 0 e 0 0 0 0 363 5.982 2.601 1 U 7.13e+05 0 e 0 0 0 0 364 5.949 2.613 1 U 9.35e+05 0 e 0 0 0 0 365 6.085 2.435 1 U 1.48e+06 0 e 0 0 0 0 366 5.908 2.379 1 U 8.91e+05 0 e 0 0 0 0 367 6.084 2.326 1 U 2.27e+06 0 e 0 0 0 0 368 5.973 2.217 1 U 4.64e+05 0 e 0 0 0 0 369 6.229 2.181 1 U 4.86e+05 0 e 0 0 0 0 370 6.532 1.990 1 U 3.99e+05 0 e 0 0 0 0 371 6.532 2.513 1 U 1.74e+06 0 e 0 0 0 0 372 6.382 2.520 1 U 2.97e+06 0 e 0 0 0 0 373 6.333 2.484 1 U 5.4e+05 0 e 0 0 0 0 374 5.034 2.610 1 U 2.76e+06 0 e 0 0 0 0 375 5.114 2.518 1 U 4.3e+06 0 e 0 0 0 0 376 4.949 2.379 1 U 1.68e+06 0 e 0 0 0 0 377 5.177 2.196 1 U 1.47e+06 0 e 0 0 0 0 378 5.177 2.182 1 U 1.55e+06 0 e 0 0 0 0 379 5.106 1.989 1 U 5.94e+05 0 e 0 0 0 0 380 4.798 2.217 1 U 1.16e+06 0 e 0 0 0 0 381 4.588 2.519 1 U 9.64e+05 0 e 0 0 0 0 382 4.634 2.432 1 U 1.47e+06 0 e 0 0 0 0 383 4.635 2.326 1 U 1.53e+06 0 e 0 0 0 0 384 4.563 2.180 1 U 3.28e+05 0 e 0 0 0 0 385 4.565 2.197 1 U 3.24e+05 0 e 0 0 0 0 386 4.389 2.379 1 U 2.62e+05 0 e 0 0 0 0 387 4.331 2.518 1 U 9.95e+05 0 e 0 0 0 0 388 4.308 2.610 1 U 4.68e+05 0 e 0 0 0 0 389 4.137 2.436 1 U 5.51e+05 0 e 0 0 0 0 390 4.129 2.362 1 U 1.82e+05 0 e 0 0 0 0 391 4.115 2.380 1 U 2.42e+05 0 e 0 0 0 0 392 4.138 2.326 1 U 6.58e+05 0 e 0 0 0 0 393 4.240 2.378 1 U 2.87e+05 0 e 0 0 0 0 394 4.237 2.327 1 U 1.81e+05 0 e 0 0 0 0 395 4.291 2.216 1 U 2.68e+05 0 e 0 0 0 0 396 4.402 2.196 1 U 1.89e+05 0 e 0 0 0 0 397 4.402 2.181 1 U 2.13e+05 0 e 0 0 0 0 398 4.339 2.182 1 U 2.53e+05 0 e 0 0 0 0 399 3.884 2.217 1 U 1.83e+05 0 e 0 0 0 0 400 3.937 2.219 1 U 1.39e+05 0 e 0 0 0 0 401 4.226 2.604 1 U 2.94e+05 0 e 0 0 0 0 402 4.236 2.697 1 U 5.36e+05 0 e 0 0 0 0 403 4.128 2.696 1 U 2.97e+05 0 e 0 0 0 0 404 4.390 2.697 1 U 4.17e+05 0 e 0 0 0 0 405 2.323 2.436 1 U 7.49e+06 0 e 0 0 0 0 406 2.440 2.326 1 U 7.94e+06 0 e 0 0 0 0 407 2.380 2.696 1 U 3.43e+06 0 e 0 0 0 0 408 2.379 2.682 1 U 2.67e+06 0 e 0 0 0 0 409 2.602 2.684 1 U 1.9e+06 0 e 0 0 0 0 410 2.778 2.613 1 U 2.82e+06 0 e 0 0 0 0 411 2.748 2.516 1 U 1.18e+07 0 e 0 0 0 0 412 2.688 2.379 1 U 2.98e+06 0 e 0 0 0 0 413 2.783 2.181 1 U 1.56e+06 0 e 0 0 0 0 414 2.936 2.606 1 U 2.37e+06 0 e 0 0 0 0 415 2.507 1.989 1 U 1.28e+06 0 e 0 0 0 0 416 2.750 1.990 1 U 5.65e+05 0 e 0 0 0 0 417 8.025 4.140 1 U 5.15e+05 0 e 0 0 0 0 418 7.405 4.106 1 U 1.83e+05 0 e 0 0 0 0 419 7.407 4.119 1 U 1.85e+05 0 e 0 0 0 0 420 8.025 4.236 1 U 2.03e+05 0 e 0 0 0 0 421 7.829 4.339 1 U 5.45e+05 0 e 0 0 0 0 422 7.774 4.324 1 U 3.52e+05 0 e 0 0 0 0 423 7.828 4.287 1 U 5.81e+05 0 e 0 0 0 0 424 7.740 4.231 1 U 2.14e+05 0 e 0 0 0 0 425 7.803 4.232 1 U 1.76e+05 0 e 0 0 0 0 426 7.792 4.189 1 U 1.71e+05 0 e 0 0 0 0 427 7.407 4.391 1 U 1.63e+05 0 e 0 0 0 0 428 7.406 4.239 1 U 2.04e+05 0 e 0 0 0 0 429 6.531 4.342 1 U 2.61e+05 0 e 0 0 0 0 430 6.533 4.279 1 U 1.95e+05 0 e 0 0 0 0 431 6.386 4.338 1 U 4.07e+05 0 e 0 0 0 0 432 6.384 4.279 1 U 3.78e+05 0 e 0 0 0 0 433 6.230 4.336 1 U 2.18e+05 0 e 0 0 0 0 434 6.232 4.229 1 U 2.41e+05 0 e 0 0 0 0 435 6.198 4.186 1 U 2.11e+05 0 e 0 0 0 0 436 6.117 4.323 1 U 8.17e+05 0 e 0 0 0 0 437 6.086 4.235 1 U 2.56e+05 0 e 0 0 0 0 438 6.085 4.141 1 U 2e+06 0 e 0 0 0 0 439 5.974 3.932 1 U 2.32e+05 0 e 0 0 0 0 440 5.974 3.889 1 U 2.14e+05 0 e 0 0 0 0 441 5.974 4.289 1 U 1.52e+06 0 e 0 0 0 0 442 5.908 4.390 1 U 8.25e+05 0 e 0 0 0 0 443 5.908 4.236 1 U 8.78e+05 0 e 0 0 0 0 444 5.972 4.232 1 U 3.56e+05 0 e 0 0 0 0 445 3.885 4.290 1 U 2.53e+06 0 e 0 0 0 0 446 3.937 4.290 1 U 2.94e+06 0 e 0 0 0 0 447 4.113 4.390 1 U 2.9e+06 0 e 0 0 0 0 448 3.885 3.934 1 U 1.24e+07 0 e 0 0 0 0 449 3.937 3.889 1 U 1.16e+07 0 e 0 0 0 0 450 4.289 3.889 1 U 2.44e+06 0 e 0 0 0 0 451 4.289 3.932 1 U 2.77e+06 0 e 0 0 0 0 452 4.798 3.933 1 U 1.76e+06 0 e 0 0 0 0 453 4.798 3.890 1 U 1.61e+06 0 e 0 0 0 0 454 4.973 3.884 1 U 2.9e+05 0 e 0 0 0 0 455 4.950 4.118 1 U 1.04e+06 0 e 0 0 0 0 456 4.635 4.140 1 U 2.86e+06 0 e 0 0 0 0 457 4.390 4.118 1 U 3.1e+06 0 e 0 0 0 0 458 4.238 4.139 1 U 1.4e+07 0 e 0 0 0 0 459 4.243 4.390 1 U 3.43e+06 0 e 0 0 0 0 460 4.950 4.390 1 U 1.68e+06 0 e 0 0 0 0 461 4.798 4.289 1 U 1.95e+06 0 e 0 0 0 0 462 5.025 4.229 1 U 1.29e+06 0 e 0 0 0 0 463 5.049 4.186 1 U 1.03e+06 0 e 0 0 0 0 464 5.044 4.520 1 U 5.19e+05 0 e 0 0 0 0 465 4.183 4.520 1 U 7.48e+05 0 e 0 0 0 0 466 4.303 4.520 1 U 1.1e+06 0 e 0 0 0 0 467 4.950 4.239 1 U 1.26e+06 0 e 0 0 0 0 468 5.041 4.296 1 U 1.87e+06 0 e 0 0 0 0 469 4.635 4.235 1 U 8.93e+05 0 e 0 0 0 0 470 1.990 4.348 1 U 1.75e+05 0 e 0 0 0 0 471 1.990 4.293 1 U 1.06e+05 0 e 0 0 0 0 472 5.010 4.544 1 U 1.82e+05 0 e 0 0 0 0 473 5.079 4.543 1 U 1.28e+05 0 e 0 0 0 0 474 5.175 4.568 1 U 2.53e+05 0 e 0 0 0 0 475 5.182 4.546 1 U 1.87e+05 0 e 0 0 0 0 476 5.177 4.402 1 U 8.66e+05 0 e 0 0 0 0 477 5.178 4.342 1 U 1.08e+06 0 e 0 0 0 0 478 5.115 4.327 1 U 2.57e+06 0 e 0 0 0 0 479 5.179 4.283 1 U 3.14e+05 0 e 0 0 0 0 480 5.176 4.230 1 U 1.74e+05 0 e 0 0 0 0 481 5.179 4.189 1 U 1.01e+05 0 e 0 0 0 0 482 5.013 4.329 1 U 8.9e+05 0 e 0 0 0 0 483 4.520 4.189 1 U 2.46e+06 0 e 0 0 0 0 484 4.578 4.178 1 U 1.37e+06 0 e 0 0 0 0 485 4.565 3.932 1 U 1.4e+05 0 e 0 0 0 0 486 4.574 3.891 1 U 1.16e+05 0 e 0 0 0 0 487 7.868 5.176 1 U 3.67e+05 0 e 0 0 0 0 488 7.796 5.178 1 U 7.08e+05 0 e 0 0 0 0 489 7.771 5.123 1 U 7.76e+05 0 e 0 0 0 0 490 7.830 5.102 1 U 7.62e+05 0 e 0 0 0 0 491 7.895 5.064 1 U 1.31e+05 0 e 0 0 0 0 492 7.764 5.064 1 U 1.33e+05 0 e 0 0 0 0 493 7.791 5.045 1 U 2.5e+05 0 e 0 0 0 0 494 7.742 5.034 1 U 2.04e+05 0 e 0 0 0 0 495 7.408 5.046 1 U 1.57e+05 0 e 0 0 0 0 496 7.800 5.011 1 U 1.44e+05 0 e 0 0 0 0 497 7.407 4.950 1 U 6.72e+04 0 e 0 0 0 0 498 8.025 4.953 1 U 4.72e+04 0 e 0 0 0 0 499 5.946 5.045 1 U 2.49e+05 0 e 0 0 0 0 500 5.987 5.010 1 U 1.32e+05 0 e 0 0 0 0 501 6.114 5.034 1 U 2.07e+05 0 e 0 0 0 0 502 6.114 5.120 1 U 1.31e+05 0 e 0 0 0 0 503 6.147 5.063 1 U 1.94e+05 0 e 0 0 0 0 504 6.152 5.128 1 U 9.83e+04 0 e 0 0 0 0 505 6.228 5.176 1 U 4.69e+05 0 e 0 0 0 0 506 6.196 5.181 1 U 3.79e+05 0 e 0 0 0 0 507 6.532 5.178 1 U 2.35e+05 0 e 0 0 0 0 508 6.532 5.102 1 U 4.19e+05 0 e 0 0 0 0 509 6.383 5.123 1 U 8.51e+05 0 e 0 0 0 0 510 4.565 5.177 1 U 3.33e+06 0 e 0 0 0 0 511 4.404 5.178 1 U 2.32e+06 0 e 0 0 0 0 512 4.342 5.178 1 U 2.06e+06 0 e 0 0 0 0 513 4.324 5.123 1 U 2.89e+06 0 e 0 0 0 0 514 4.597 5.122 1 U 1.95e+06 0 e 0 0 0 0 515 4.587 5.102 1 U 2.28e+06 0 e 0 0 0 0 516 4.336 5.102 1 U 1.47e+06 0 e 0 0 0 0 517 4.281 5.102 1 U 1.37e+06 0 e 0 0 0 0 518 4.177 5.064 1 U 2.79e+05 0 e 0 0 0 0 519 4.297 5.065 1 U 5.16e+05 0 e 0 0 0 0 520 4.580 5.064 1 U 6.91e+05 0 e 0 0 0 0 521 4.519 5.045 1 U 9.17e+05 0 e 0 0 0 0 522 4.300 5.043 1 U 8.75e+05 0 e 0 0 0 0 523 4.183 5.045 1 U 4.42e+05 0 e 0 0 0 0 524 4.226 5.034 1 U 4.64e+05 0 e 0 0 0 0 525 4.581 5.034 1 U 6.62e+05 0 e 0 0 0 0 526 4.544 5.011 1 U 4.45e+05 0 e 0 0 0 0 527 4.332 5.011 1 U 3.98e+05 0 e 0 0 0 0 528 4.224 5.010 1 U 3.06e+05 0 e 0 0 0 0 529 4.114 4.951 1 U 1.54e+05 0 e 0 0 0 0 530 4.243 4.951 1 U 2.02e+05 0 e 0 0 0 0 531 4.389 4.950 1 U 2.25e+05 0 e 0 0 0 0 532 7.407 8.026 1 U 6.31e+05 0 e 0 0 0 0 533 7.407 7.792 1 U 4.98e+05 0 e 0 0 0 0 534 5.033 7.850 1 U 2.12e+05 0 e 0 0 0 0 535 5.007 7.601 1 U 1.98e+05 0 e 0 16 21 0 536 5.106 7.708 1 U 2.49e+05 0 e 0 0 0 0 537 2.800 7.897 1 U 1.26e+06 0 e 0 0 0 0 538 2.950 7.897 1 U 7.34e+05 0 e 0 0 0 0 539 2.181 7.866 1 U 2.08e+06 0 e 0 0 0 0 540 2.183 7.799 1 U 2.64e+06 0 e 0 0 0 0 541 2.216 7.791 1 U 1.05e+06 0 e 0 0 0 0 542 2.602 10.968 1 U 9.8e+04 0 e 0 0 0 0 543 2.604 11.093 1 U 8.02e+04 0 e 0 0 0 0 544 2.610 11.164 1 U 6.62e+04 0 e 0 0 0 0 545 2.952 11.267 1 U 7.51e+04 0 e 0 0 0 0 546 2.773 11.267 1 U 7.19e+04 0 e 0 0 0 0 547 2.777 11.163 1 U 7.3e+04 0 e 0 0 0 0 548 2.608 11.040 1 U 6.31e+04 0 e 0 0 0 0 549 7.799 11.096 1 U 3.71e+05 0 e 0 0 0 0 550 7.791 11.163 1 U 2.25e+05 0 e 0 0 0 0 551 7.408 11.163 1 U 2.8e+05 0 e 0 0 0 0 552 7.496 11.164 1 U 1.79e+05 0 e 0 0 0 0 553 7.891 11.319 1 U 1.72e+05 0 e 0 0 0 0 554 7.800 10.968 1 U 2.93e+05 0 e 0 0 0 0 555 7.605 10.968 1 U 2.45e+05 0 e 0 0 0 0 556 7.494 10.968 1 U 2.04e+05 0 e 0 0 0 0 557 7.867 11.091 1 U 2.23e+05 0 e 0 0 0 0 558 7.888 11.102 1 U 1.61e+05 0 e 0 0 0 0 559 4.338 7.892 1 U 2.54e+05 0 e 0 0 0 0 560 4.401 7.865 1 U 5.8e+05 0 e 0 0 0 0 561 4.340 7.866 1 U 8.71e+05 0 e 0 0 0 0 562 4.400 4.567 1 U 4.37e+05 0 e 0 72 11 0 563 4.338 4.565 1 U 7.96e+05 0 e 0 73 11 0 564 4.290 4.581 1 U 9.33e+05 0 e 0 93 91 0 565 4.229 4.581 1 U 4.25e+05 0 e 0 92 91 0 566 4.400 4.545 1 U 3.67e+05 0 e 0 0 0 0 567 4.227 4.544 1 U 4.24e+05 0 e 0 123 122 0 568 4.335 4.545 1 U 7.54e+05 0 e 0 124 122 0 569 4.224 6.233 1 U 3.66e+05 0 e 0 0 0 0 570 4.397 6.232 1 U 2.86e+05 0 e 0 0 0 0 571 4.183 6.198 1 U 2.43e+05 0 e 0 0 0 0 572 4.399 6.199 1 U 1.92e+05 0 e 0 0 0 0 573 4.337 6.198 1 U 2.6e+05 0 e 0 0 0 0 574 4.301 6.196 1 U 2.65e+05 0 e 0 0 0 0 575 4.229 6.114 1 U 2.43e+05 0 e 0 0 0 0 576 4.240 6.084 1 U 3.67e+05 0 e 0 0 0 0 577 4.244 5.946 1 U 4.24e+05 0 e 0 0 0 0 578 4.390 5.948 1 U 2.55e+05 0 e 0 0 0 0 579 2.687 7.604 1 U 4.68e+05 0 e 0 0 0 0 580 2.409 7.604 1 U 4.36e+05 0 e 0 20 21 0 581 2.342 7.604 1 U 5.66e+05 0 e 0 19 21 0 582 2.197 7.890 1 U 4.09e+05 0 e 0 0 0 0 583 2.001 7.898 1 U 2.57e+05 0 e 0 0 0 0 584 2.011 7.870 1 U 4.69e+05 0 e 0 0 0 0 585 2.486 7.743 1 U 2.56e+05 0 e 0 0 0 0 586 2.461 7.836 1 U 6.59e+05 0 e 0 0 0 0 587 4.841 7.605 1 U 2.05e+05 0 e 0 82 21 0 588 5.062 7.766 1 U 9.01e+05 0 e 0 90 29 0 589 5.127 7.766 1 U 1.68e+06 0 e 0 100 29 0 590 5.033 7.776 1 U 1.13e+06 0 e 0 57 6 0 591 5.120 7.776 1 U 1.77e+06 0 e 0 65 6 0 592 5.175 7.800 1 U 1.13e+06 0 e 0 10 17 0 593 5.181 7.793 1 U 1.07e+06 0 e 0 121 35 0 594 5.175 7.865 1 U 9.01e+05 0 e 0 10 12 0 595 6.131 7.603 1 U 9.43e+04 0 e 0 18 21 0 596 2.602 7.604 1 U 4.76e+05 0 e 0 0 0 0 597 5.906 7.495 1 U 1.16e+05 0 e 0 36 157 0 598 4.226 5.175 1 U 2.29e+05 0 e 0 0 0 0 599 4.287 5.179 1 U 6.05e+05 0 e 0 0 0 0 600 4.401 6.533 1 U 2.39e+05 0 e 0 72 68 0 601 4.177 6.146 1 U 1.6e+05 0 e 0 0 0 0 602 4.566 7.866 1 U 6.2e+05 0 e 0 0 0 0 603 4.580 7.895 1 U 1.98e+05 0 e 0 0 0 0 604 4.585 7.766 1 U 6.73e+05 0 e 0 0 0 0 605 4.604 7.775 1 U 4.73e+05 0 e 0 0 0 0 606 4.325 7.775 1 U 1.03e+06 0 e 0 0 0 0 607 4.331 7.768 1 U 9.44e+05 0 e 0 0 0 0 608 4.177 7.897 1 U 1.52e+05 0 e 0 0 0 0 609 4.397 7.890 1 U 1.68e+05 0 e 0 0 0 0 610 4.225 7.865 1 U 1.29e+05 0 e 0 0 0 0 611 4.229 7.775 1 U 1.28e+05 0 e 0 0 0 0 612 4.401 7.798 1 U 1.96e+05 0 e 0 0 0 0 613 2.443 4.434 1 U 1.14e+04 0 e 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 16 ppm . . . 4.7 . . 34516 2 2 . . H 1 H . . 16 ppm . . . 4.7 . . 34516 2 stop_ save_