data_30386 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30386 _Entry.Title ; Two-State 14-mer UUCG Tetraloop calculated from Exact NOEs (State one: Conformers 1-5, State Two: Conformers 6-10) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-12-19 _Entry.Accession_date 2017-12-19 _Entry.Last_release_date 2018-01-24 _Entry.Original_release_date 2018-01-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30386 stop_ 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. Nichols P. J. . . 30386 2 M. Henen M. A. . . 30386 3 A. Born A. . . . 30386 4 D. Strotz D. . . . 30386 5 P. Guntert P. . . . 30386 6 B. Vogeli B. . . . 30386 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '14-mer hairpin' . 30386 'Exact NOE' . 30386 RNA . 30386 Two-State . 30386 'UUCG tetraloop' . 30386 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 30386 spectral_peak_list 2 30386 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 200 30386 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 . . 2018-06-07 . original BMRB . 30386 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6BY4 '14-mer UUCG Tetraloop' 30386 PDB 6BY5 '14-mer UUCG Tetraloop' 30386 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30386 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; High-Resolution 14-mer UUCG Tetraloop from Exact NOE Distances Alone ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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 P. Nichols P. J. . . 30386 1 2 M. Henen M. A. . . 30386 1 3 A. Born A. . . . 30386 1 4 D. Strotz D. . . . 30386 1 5 P. Guntert P. . . . 30386 1 6 B. Vogeli B. . . . 30386 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30386 _Assembly.ID 1 _Assembly.Name "RNA (5'-R(P*GP*GP*CP*AP*CP*UP*UP*CP*GP*GP*UP*GP*CP*C)-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 entity_1 1 $entity_1 A A yes . . . . . . 30386 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30386 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGCACUUCGGUGCC ; _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 14 _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 4454.683 _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 . G . 30386 1 2 . G . 30386 1 3 . C . 30386 1 4 . A . 30386 1 5 . C . 30386 1 6 . U . 30386 1 7 . U . 30386 1 8 . C . 30386 1 9 . G . 30386 1 10 . G . 30386 1 11 . U . 30386 1 12 . G . 30386 1 13 . C . 30386 1 14 . C . 30386 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 . G 1 1 30386 1 . G 2 2 30386 1 . C 3 3 30386 1 . A 4 4 30386 1 . C 5 5 30386 1 . U 6 6 30386 1 . U 7 7 30386 1 . C 8 8 30386 1 . G 9 9 30386 1 . G 10 10 30386 1 . U 11 11 30386 1 . G 12 12 30386 1 . C 13 13 30386 1 . C 14 14 30386 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 30386 _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' . . . . . . . . . . . . . . . . . . . . 30386 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 30386 _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' . . . . . . . . . . . . . . . . 30386 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30386 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM KHPO4, 0.4 mM EDTA, 1 mM 14-mer UUCG Tetraloop, 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 KHPO4 'natural abundance' . . . . . . 20 . . mM . . . . 30386 1 2 EDTA 'natural abundance' . . . . . . 0.4 . . mM . . . . 30386 1 3 '14-mer UUCG Tetraloop' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 30386 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30386 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM KHPO4, 0.4 mM EDTA, 1.7 mM 14-mer UUCG Tetraloop, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 KHPO4 'natural abundance' . . . . . . 20 . . mM . . . . 30386 2 2 EDTA 'natural abundance' . . . . . . 0.4 . . mM . . . . 30386 2 3 '14-mer UUCG Tetraloop' 'natural abundance' . . 1 $entity_1 . . 1.7 . . mM . . . . 30386 2 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 30386 _Sample_condition_list.ID 1 _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' 20 . mM 30386 1 pH 6.4 . pH 30386 1 pressure 1 . atm 30386 1 temperature 298 . K 30386 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30386 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30386 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30386 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30386 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30386 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 30386 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30386 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30386 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30386 3 refinement 30386 3 'structure calculation' 30386 3 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 30386 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '5 mm triple resonance 1H/13C/15N cold probe with z-axis gradient' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Varian Direct Drive' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 30386 _NMR_spectrometer_list.ID 1 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 Varian 'Varian Direct Drive' . 900 . . . 30386 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 30386 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.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.Entry_ID _Experiment.Experiment_list_ID 1 '2D WaterGate [1H-1H] NOESY buildup series' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30386 1 2 '2D PreSat [1H-1H] NOESY buildup series' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30386 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 30386 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.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 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30386 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 30386 _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_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 WaterGate [1H-1H] NOESY buildup series' . . . 30386 1 2 '2D PreSat [1H-1H] NOESY buildup series' . . . 30386 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 G H1' H 1 5.823 0.001 . 1 . . . . A 1 G H1' . 30386 1 2 . 1 1 1 1 G H2' H 1 4.890 0.001 . 1 . . . . A 1 G H2' . 30386 1 3 . 1 1 1 1 G H3' H 1 4.728 0.000 . 1 . . . . A 1 G H3' . 30386 1 4 . 1 1 1 1 G H5' H 1 4.089 0.000 . 1 . . . . A 1 G H5' . 30386 1 5 . 1 1 1 1 G H5'' H 1 3.987 0.007 . 1 . . . . A 1 G H5'' . 30386 1 6 . 1 1 1 1 G H8 H 1 8.094 0.003 . 1 . . . . A 1 G H8 . 30386 1 7 . 1 1 2 2 G H1 H 1 13.373 0.003 . 1 . . . . A 2 G H1 . 30386 1 8 . 1 1 2 2 G H1' H 1 5.937 0.000 . 1 . . . . A 2 G H1' . 30386 1 9 . 1 1 2 2 G H2' H 1 4.641 0.003 . 1 . . . . A 2 G H2' . 30386 1 10 . 1 1 2 2 G H3' H 1 4.725 0.000 . 1 . . . . A 2 G H3' . 30386 1 11 . 1 1 2 2 G H8 H 1 7.642 0.001 . 1 . . . . A 2 G H8 . 30386 1 12 . 1 1 3 3 C H1' H 1 5.560 0.001 . 1 . . . . A 3 C H1' . 30386 1 13 . 1 1 3 3 C H2' H 1 4.634 0.009 . 1 . . . . A 3 C H2' . 30386 1 14 . 1 1 3 3 C H5 H 1 5.345 0.016 . 1 . . . . A 3 C H5 . 30386 1 15 . 1 1 3 3 C H6 H 1 7.727 0.003 . 1 . . . . A 3 C H6 . 30386 1 16 . 1 1 3 3 C H41 H 1 8.640 0.005 . 1 . . . . A 3 C H41 . 30386 1 17 . 1 1 3 3 C H42 H 1 6.937 0.002 . 1 . . . . A 3 C H42 . 30386 1 18 . 1 1 4 4 A H1' H 1 6.006 0.002 . 1 . . . . A 4 A H1' . 30386 1 19 . 1 1 4 4 A H2 H 1 7.454 0.003 . 1 . . . . A 4 A H2 . 30386 1 20 . 1 1 4 4 A H2' H 1 4.711 0.005 . 1 . . . . A 4 A H2' . 30386 1 21 . 1 1 4 4 A H5'' H 1 4.191 0.011 . 1 . . . . A 4 A H5'' . 30386 1 22 . 1 1 4 4 A H8 H 1 8.084 0.004 . 1 . . . . A 4 A H8 . 30386 1 23 . 1 1 4 4 A H61 H 1 8.227 0.023 . 1 . . . . A 4 A H61 . 30386 1 24 . 1 1 4 4 A H62 H 1 6.456 0.000 . 1 . . . . A 4 A H62 . 30386 1 25 . 1 1 5 5 C H1' H 1 5.370 0.012 . 1 . . . . A 5 C H1' . 30386 1 26 . 1 1 5 5 C H2' H 1 4.409 0.026 . 1 . . . . A 5 C H2' . 30386 1 27 . 1 1 5 5 C H3' H 1 4.163 0.001 . 1 . . . . A 5 C H3' . 30386 1 28 . 1 1 5 5 C H5 H 1 5.219 0.028 . 1 . . . . A 5 C H5 . 30386 1 29 . 1 1 5 5 C H5'' H 1 4.054 0.000 . 1 . . . . A 5 C H5'' . 30386 1 30 . 1 1 5 5 C H6 H 1 7.302 0.008 . 1 . . . . A 5 C H6 . 30386 1 31 . 1 1 5 5 C H41 H 1 8.556 0.007 . 1 . . . . A 5 C H41 . 30386 1 32 . 1 1 5 5 C H42 H 1 7.048 0.006 . 1 . . . . A 5 C H42 . 30386 1 33 . 1 1 6 6 U H1' H 1 5.675 0.003 . 1 . . . . A 6 U H1' . 30386 1 34 . 1 1 6 6 U H2' H 1 3.795 0.003 . 1 . . . . A 6 U H2' . 30386 1 35 . 1 1 6 6 U H3' H 1 4.606 0.003 . 1 . . . . A 6 U H3' . 30386 1 36 . 1 1 6 6 U H4' H 1 4.413 0.000 . 1 . . . . A 6 U H4' . 30386 1 37 . 1 1 6 6 U H5 H 1 5.683 0.003 . 1 . . . . A 6 U H5 . 30386 1 38 . 1 1 6 6 U H6 H 1 7.772 0.002 . 1 . . . . A 6 U H6 . 30386 1 39 . 1 1 6 6 U HO2' H 1 6.695 0.003 . 1 . . . . A 6 U HO2' . 30386 1 40 . 1 1 7 7 U H1' H 1 6.127 0.003 . 1 . . . . A 7 U H1' . 30386 1 41 . 1 1 7 7 U H2' H 1 4.757 0.015 . 1 . . . . A 7 U H2' . 30386 1 42 . 1 1 7 7 U H5 H 1 5.889 0.001 . 1 . . . . A 7 U H5 . 30386 1 43 . 1 1 7 7 U H5' H 1 4.285 0.000 . 1 . . . . A 7 U H5' . 30386 1 44 . 1 1 7 7 U H5'' H 1 4.053 0.009 . 1 . . . . A 7 U H5'' . 30386 1 45 . 1 1 7 7 U H6 H 1 8.047 0.005 . 1 . . . . A 7 U H6 . 30386 1 46 . 1 1 8 8 C H1' H 1 5.986 0.003 . 1 . . . . A 8 C H1' . 30386 1 47 . 1 1 8 8 C H2' H 1 4.123 0.001 . 1 . . . . A 8 C H2' . 30386 1 48 . 1 1 8 8 C H3' H 1 4.541 0.019 . 1 . . . . A 8 C H3' . 30386 1 49 . 1 1 8 8 C H4' H 1 3.827 0.004 . 1 . . . . A 8 C H4' . 30386 1 50 . 1 1 8 8 C H5 H 1 6.140 0.005 . 1 . . . . A 8 C H5 . 30386 1 51 . 1 1 8 8 C H5' H 1 3.635 0.005 . 1 . . . . A 8 C H5' . 30386 1 52 . 1 1 8 8 C H5'' H 1 2.723 0.002 . 1 . . . . A 8 C H5'' . 30386 1 53 . 1 1 8 8 C H6 H 1 7.721 0.008 . 1 . . . . A 8 C H6 . 30386 1 54 . 1 1 8 8 C H41 H 1 7.165 0.003 . 1 . . . . A 8 C H41 . 30386 1 55 . 1 1 8 8 C H42 H 1 6.310 0.010 . 1 . . . . A 8 C H42 . 30386 1 56 . 1 1 9 9 G H1 H 1 9.929 0.004 . 1 . . . . A 9 G H1 . 30386 1 57 . 1 1 9 9 G H1' H 1 5.993 0.001 . 1 . . . . A 9 G H1' . 30386 1 58 . 1 1 9 9 G H3' H 1 5.672 0.004 . 1 . . . . A 9 G H3' . 30386 1 59 . 1 1 9 9 G H4' H 1 4.471 0.027 . 1 . . . . A 9 G H4' . 30386 1 60 . 1 1 9 9 G H5' H 1 4.514 0.000 . 1 . . . . A 9 G H5' . 30386 1 61 . 1 1 9 9 G H5'' H 1 4.236 0.022 . 1 . . . . A 9 G H5'' . 30386 1 62 . 1 1 9 9 G H8 H 1 7.898 0.001 . 1 . . . . A 9 G H8 . 30386 1 63 . 1 1 10 10 G H1 H 1 13.480 0.005 . 1 . . . . A 10 G H1 . 30386 1 64 . 1 1 10 10 G H1' H 1 4.488 0.023 . 1 . . . . A 10 G H1' . 30386 1 65 . 1 1 10 10 G H2' H 1 4.506 0.000 . 1 . . . . A 10 G H2' . 30386 1 66 . 1 1 10 10 G H3' H 1 4.299 0.013 . 1 . . . . A 10 G H3' . 30386 1 67 . 1 1 10 10 G H5'' H 1 4.578 0.000 . 1 . . . . A 10 G H5'' . 30386 1 68 . 1 1 10 10 G H8 H 1 8.353 0.001 . 1 . . . . A 10 G H8 . 30386 1 69 . 1 1 10 10 G H21 H 1 8.747 0.002 . 1 . . . . A 10 G H21 . 30386 1 70 . 1 1 10 10 G H22 H 1 6.496 0.001 . 1 . . . . A 10 G H22 . 30386 1 71 . 1 1 11 11 U H1' H 1 5.586 0.006 . 1 . . . . A 11 U H1' . 30386 1 72 . 1 1 11 11 U H2' H 1 4.738 0.010 . 1 . . . . A 11 U H2' . 30386 1 73 . 1 1 11 11 U H3 H 1 13.735 0.003 . 1 . . . . A 11 U H3 . 30386 1 74 . 1 1 11 11 U H5 H 1 5.159 0.031 . 1 . . . . A 11 U H5 . 30386 1 75 . 1 1 11 11 U H6 H 1 7.812 0.003 . 1 . . . . A 11 U H6 . 30386 1 76 . 1 1 12 12 G H1 H 1 12.634 0.008 . 1 . . . . A 12 G H1 . 30386 1 77 . 1 1 12 12 G H1' H 1 5.873 0.005 . 1 . . . . A 12 G H1' . 30386 1 78 . 1 1 12 12 G H2' H 1 4.613 0.001 . 1 . . . . A 12 G H2' . 30386 1 79 . 1 1 12 12 G H8 H 1 7.807 0.002 . 1 . . . . A 12 G H8 . 30386 1 80 . 1 1 12 12 G H21 H 1 8.092 0.001 . 1 . . . . A 12 G H21 . 30386 1 81 . 1 1 12 12 G H22 H 1 6.005 0.002 . 1 . . . . A 12 G H22 . 30386 1 82 . 1 1 13 13 C H1' H 1 5.514 0.003 . 1 . . . . A 13 C H1' . 30386 1 83 . 1 1 13 13 C H2' H 1 4.278 0.011 . 1 . . . . A 13 C H2' . 30386 1 84 . 1 1 13 13 C H3' H 1 4.465 0.027 . 1 . . . . A 13 C H3' . 30386 1 85 . 1 1 13 13 C H5 H 1 5.297 0.018 . 1 . . . . A 13 C H5 . 30386 1 86 . 1 1 13 13 C H5'' H 1 4.086 0.000 . 1 . . . . A 13 C H5'' . 30386 1 87 . 1 1 13 13 C H6 H 1 7.700 0.008 . 1 . . . . A 13 C H6 . 30386 1 88 . 1 1 13 13 C H41 H 1 8.597 0.004 . 1 . . . . A 13 C H41 . 30386 1 89 . 1 1 13 13 C H42 H 1 6.961 0.002 . 1 . . . . A 13 C H42 . 30386 1 90 . 1 1 14 14 C H1' H 1 5.779 0.003 . 1 . . . . A 14 C H1' . 30386 1 91 . 1 1 14 14 C H2' H 1 4.036 0.004 . 1 . . . . A 14 C H2' . 30386 1 92 . 1 1 14 14 C H3' H 1 4.199 0.006 . 1 . . . . A 14 C H3' . 30386 1 93 . 1 1 14 14 C H5 H 1 5.552 0.002 . 1 . . . . A 14 C H5 . 30386 1 94 . 1 1 14 14 C H6 H 1 7.693 0.003 . 1 . . . . A 14 C H6 . 30386 1 95 . 1 1 14 14 C H41 H 1 8.455 0.007 . 1 . . . . A 14 C H41 . 30386 1 96 . 1 1 14 14 C H42 H 1 7.020 0.002 . 1 . . . . A 14 C H42 . 30386 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 30386 _Assigned_chem_shift_list.ID 2 _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 WaterGate [1H-1H] NOESY buildup series' . . . 30386 2 2 '2D PreSat [1H-1H] NOESY buildup series' . . . 30386 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 G H1' H 1 5.805 0.001 . 1 . . . . A 1 G H1' . 30386 2 2 . 1 1 1 1 G H2' H 1 4.947 0.001 . 1 . . . . A 1 G H2' . 30386 2 3 . 1 1 1 1 G H3' H 1 4.644 0.002 . 1 . . . . A 1 G H3' . 30386 2 4 . 1 1 1 1 G H4' H 1 4.419 0.004 . 1 . . . . A 1 G H4' . 30386 2 5 . 1 1 1 1 G H5' H 1 4.065 0.009 . 1 . . . . A 1 G H5' . 30386 2 6 . 1 1 1 1 G H5'' H 1 3.971 0.002 . 1 . . . . A 1 G H5'' . 30386 2 7 . 1 1 1 1 G H8 H 1 8.080 0.001 . 1 . . . . A 1 G H8 . 30386 2 8 . 1 1 2 2 G H1 H 1 13.354 0.000 . 1 . . . . A 2 G H1 . 30386 2 9 . 1 1 2 2 G H1' H 1 5.930 0.003 . 1 . . . . A 2 G H1' . 30386 2 10 . 1 1 2 2 G H2' H 1 4.572 0.003 . 1 . . . . A 2 G H2' . 30386 2 11 . 1 1 2 2 G H3' H 1 4.687 0.002 . 1 . . . . A 2 G H3' . 30386 2 12 . 1 1 2 2 G H4' H 1 4.599 0.007 . 1 . . . . A 2 G H4' . 30386 2 13 . 1 1 2 2 G H5'' H 1 4.238 0.002 . 1 . . . . A 2 G H5'' . 30386 2 14 . 1 1 2 2 G H8 H 1 7.639 0.002 . 1 . . . . A 2 G H8 . 30386 2 15 . 1 1 3 3 C H1' H 1 5.561 0.001 . 1 . . . . A 3 C H1' . 30386 2 16 . 1 1 3 3 C H2' H 1 4.564 0.001 . 1 . . . . A 3 C H2' . 30386 2 17 . 1 1 3 3 C H3' H 1 4.605 0.000 . 1 . . . . A 3 C H3' . 30386 2 18 . 1 1 3 3 C H4' H 1 4.476 0.002 . 1 . . . . A 3 C H4' . 30386 2 19 . 1 1 3 3 C H5 H 1 5.348 0.002 . 1 . . . . A 3 C H5 . 30386 2 20 . 1 1 3 3 C H5' H 1 4.682 0.000 . 1 . . . . A 3 C H5' . 30386 2 21 . 1 1 3 3 C H6 H 1 7.740 0.001 . 1 . . . . A 3 C H6 . 30386 2 22 . 1 1 4 4 A H1' H 1 6.003 0.001 . 1 . . . . A 4 A H1' . 30386 2 23 . 1 1 4 4 A H2 H 1 7.450 0.002 . 1 . . . . A 4 A H2 . 30386 2 24 . 1 1 4 4 A H2' H 1 4.650 0.002 . 1 . . . . A 4 A H2' . 30386 2 25 . 1 1 4 4 A H3' H 1 4.670 0.000 . 1 . . . . A 4 A H3' . 30386 2 26 . 1 1 4 4 A H4' H 1 4.535 0.002 . 1 . . . . A 4 A H4' . 30386 2 27 . 1 1 4 4 A H5' H 1 4.601 0.001 . 1 . . . . A 4 A H5' . 30386 2 28 . 1 1 4 4 A H5'' H 1 4.185 0.001 . 1 . . . . A 4 A H5'' . 30386 2 29 . 1 1 4 4 A H8 H 1 8.085 0.002 . 1 . . . . A 4 A H8 . 30386 2 30 . 1 1 5 5 C H1' H 1 5.372 0.002 . 1 . . . . A 5 C H1' . 30386 2 31 . 1 1 5 5 C H2' H 1 4.388 0.002 . 1 . . . . A 5 C H2' . 30386 2 32 . 1 1 5 5 C H3' H 1 4.171 0.001 . 1 . . . . A 5 C H3' . 30386 2 33 . 1 1 5 5 C H4' H 1 4.442 0.005 . 1 . . . . A 5 C H4' . 30386 2 34 . 1 1 5 5 C H5 H 1 5.237 0.001 . 1 . . . . A 5 C H5 . 30386 2 35 . 1 1 5 5 C H5' H 1 4.472 0.001 . 1 . . . . A 5 C H5' . 30386 2 36 . 1 1 5 5 C H5'' H 1 4.055 0.004 . 1 . . . . A 5 C H5'' . 30386 2 37 . 1 1 5 5 C H6 H 1 7.310 0.001 . 1 . . . . A 5 C H6 . 30386 2 38 . 1 1 6 6 U H1' H 1 5.677 0.001 . 1 . . . . A 6 U H1' . 30386 2 39 . 1 1 6 6 U H2' H 1 3.795 0.001 . 1 . . . . A 6 U H2' . 30386 2 40 . 1 1 6 6 U H3' H 1 4.562 0.002 . 1 . . . . A 6 U H3' . 30386 2 41 . 1 1 6 6 U H4' H 1 4.382 0.002 . 1 . . . . A 6 U H4' . 30386 2 42 . 1 1 6 6 U H5 H 1 5.681 0.002 . 1 . . . . A 6 U H5 . 30386 2 43 . 1 1 6 6 U H5'' H 1 4.104 0.004 . 1 . . . . A 6 U H5'' . 30386 2 44 . 1 1 6 6 U H6 H 1 7.779 0.002 . 1 . . . . A 6 U H6 . 30386 2 45 . 1 1 7 7 U H1' H 1 6.131 0.002 . 1 . . . . A 7 U H1' . 30386 2 46 . 1 1 7 7 U H2' H 1 4.685 0.004 . 1 . . . . A 7 U H2' . 30386 2 47 . 1 1 7 7 U H3' H 1 4.381 0.001 . 1 . . . . A 7 U H3' . 30386 2 48 . 1 1 7 7 U H4' H 1 4.508 0.003 . 1 . . . . A 7 U H4' . 30386 2 49 . 1 1 7 7 U H5 H 1 5.888 0.005 . 1 . . . . A 7 U H5 . 30386 2 50 . 1 1 7 7 U H5' H 1 4.262 0.001 . 1 . . . . A 7 U H5' . 30386 2 51 . 1 1 7 7 U H5'' H 1 4.053 0.004 . 1 . . . . A 7 U H5'' . 30386 2 52 . 1 1 7 7 U H6 H 1 8.050 0.001 . 1 . . . . A 7 U H6 . 30386 2 53 . 1 1 8 8 C H1' H 1 5.991 0.001 . 1 . . . . A 8 C H1' . 30386 2 54 . 1 1 8 8 C H2' H 1 4.125 0.002 . 1 . . . . A 8 C H2' . 30386 2 55 . 1 1 8 8 C H3' H 1 4.510 0.002 . 1 . . . . A 8 C H3' . 30386 2 56 . 1 1 8 8 C H4' H 1 3.835 0.001 . 1 . . . . A 8 C H4' . 30386 2 57 . 1 1 8 8 C H5 H 1 6.141 0.003 . 1 . . . . A 8 C H5 . 30386 2 58 . 1 1 8 8 C H5' H 1 3.632 0.002 . 1 . . . . A 8 C H5' . 30386 2 59 . 1 1 8 8 C H5'' H 1 2.729 0.001 . 1 . . . . A 8 C H5'' . 30386 2 60 . 1 1 8 8 C H6 H 1 7.724 0.001 . 1 . . . . A 8 C H6 . 30386 2 61 . 1 1 9 9 G H1 H 1 9.931 0.000 . 1 . . . . A 9 G H1 . 30386 2 62 . 1 1 9 9 G H1' H 1 5.996 0.002 . 1 . . . . A 9 G H1' . 30386 2 63 . 1 1 9 9 G H2' H 1 4.845 0.001 . 1 . . . . A 9 G H2' . 30386 2 64 . 1 1 9 9 G H3' H 1 5.672 0.002 . 1 . . . . A 9 G H3' . 30386 2 65 . 1 1 9 9 G H4' H 1 4.442 0.003 . 1 . . . . A 9 G H4' . 30386 2 66 . 1 1 9 9 G H5' H 1 4.445 0.001 . 1 . . . . A 9 G H5' . 30386 2 67 . 1 1 9 9 G H5'' H 1 4.221 0.003 . 1 . . . . A 9 G H5'' . 30386 2 68 . 1 1 9 9 G H8 H 1 7.893 0.001 . 1 . . . . A 9 G H8 . 30386 2 69 . 1 1 10 10 G H1 H 1 13.471 0.000 . 1 . . . . A 10 G H1 . 30386 2 70 . 1 1 10 10 G H1' H 1 4.460 0.000 . 1 . . . . A 10 G H1' . 30386 2 71 . 1 1 10 10 G H2' H 1 4.455 0.002 . 1 . . . . A 10 G H2' . 30386 2 72 . 1 1 10 10 G H3' H 1 4.296 0.002 . 1 . . . . A 10 G H3' . 30386 2 73 . 1 1 10 10 G H4' H 1 4.418 0.003 . 1 . . . . A 10 G H4' . 30386 2 74 . 1 1 10 10 G H5'' H 1 4.535 0.001 . 1 . . . . A 10 G H5'' . 30386 2 75 . 1 1 10 10 G H8 H 1 8.357 0.001 . 1 . . . . A 10 G H8 . 30386 2 76 . 1 1 11 11 U H1' H 1 5.583 0.004 . 1 . . . . A 11 U H1' . 30386 2 77 . 1 1 11 11 U H2' H 1 4.691 0.001 . 1 . . . . A 11 U H2' . 30386 2 78 . 1 1 11 11 U H3 H 1 13.733 0.000 . 1 . . . . A 11 U H3 . 30386 2 79 . 1 1 11 11 U H3' H 1 4.607 0.002 . 1 . . . . A 11 U H3' . 30386 2 80 . 1 1 11 11 U H4' H 1 4.440 0.003 . 1 . . . . A 11 U H4' . 30386 2 81 . 1 1 11 11 U H5 H 1 5.179 0.001 . 1 . . . . A 11 U H5 . 30386 2 82 . 1 1 11 11 U H5' H 1 4.542 0.004 . 1 . . . . A 11 U H5' . 30386 2 83 . 1 1 11 11 U H5'' H 1 4.085 0.001 . 1 . . . . A 11 U H5'' . 30386 2 84 . 1 1 11 11 U H6 H 1 7.825 0.001 . 1 . . . . A 11 U H6 . 30386 2 85 . 1 1 12 12 G H1 H 1 12.616 0.000 . 1 . . . . A 12 G H1 . 30386 2 86 . 1 1 12 12 G H1' H 1 5.869 0.003 . 1 . . . . A 12 G H1' . 30386 2 87 . 1 1 12 12 G H2' H 1 4.558 0.003 . 1 . . . . A 12 G H2' . 30386 2 88 . 1 1 12 12 G H3' H 1 4.637 0.004 . 1 . . . . A 12 G H3' . 30386 2 89 . 1 1 12 12 G H5' H 1 4.530 0.000 . 1 . . . . A 12 G H5' . 30386 2 90 . 1 1 12 12 G H5'' H 1 4.166 0.001 . 1 . . . . A 12 G H5'' . 30386 2 91 . 1 1 12 12 G H8 H 1 7.809 0.001 . 1 . . . . A 12 G H8 . 30386 2 92 . 1 1 13 13 C H1' H 1 5.516 0.002 . 1 . . . . A 13 C H1' . 30386 2 93 . 1 1 13 13 C H2' H 1 4.279 0.001 . 1 . . . . A 13 C H2' . 30386 2 94 . 1 1 13 13 C H3' H 1 4.460 0.001 . 1 . . . . A 13 C H3' . 30386 2 95 . 1 1 13 13 C H5 H 1 5.307 0.003 . 1 . . . . A 13 C H5 . 30386 2 96 . 1 1 13 13 C H5' H 1 4.429 0.001 . 1 . . . . A 13 C H5' . 30386 2 97 . 1 1 13 13 C H5'' H 1 4.076 0.004 . 1 . . . . A 13 C H5'' . 30386 2 98 . 1 1 13 13 C H6 H 1 7.709 0.002 . 1 . . . . A 13 C H6 . 30386 2 99 . 1 1 14 14 C H1' H 1 5.774 0.001 . 1 . . . . A 14 C H1' . 30386 2 100 . 1 1 14 14 C H2' H 1 4.041 0.004 . 1 . . . . A 14 C H2' . 30386 2 101 . 1 1 14 14 C H3' H 1 4.192 0.002 . 1 . . . . A 14 C H3' . 30386 2 102 . 1 1 14 14 C H5 H 1 5.553 0.002 . 1 . . . . A 14 C H5 . 30386 2 103 . 1 1 14 14 C H5' H 1 4.501 0.001 . 1 . . . . A 14 C H5' . 30386 2 104 . 1 1 14 14 C H6 H 1 7.699 0.001 . 1 . . . . A 14 C H6 . 30386 2 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 30386 _Spectral_peak_list.ID 1 _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 1 _Spectral_peak_list.Experiment_name '2D WaterGate [1H-1H] NOESY buildup series' _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H # INAME 2 H # CYANAFORMAT HH 1 13.734 13.736 1 T -1.861e+07 0.00e+00 a 0 H3.11 H3.11 2 13.481 13.482 1 T -1.828e+07 0.00e+00 a 0 H1.10 H1.10 3 13.371 13.373 1 T -1.848e+07 0.00e+00 a 0 H1.2 H1.2 4 12.635 12.637 1 T -1.964e+07 0.00e+00 a 0 H1.12 H1.12 5 9.930 9.930 1 T -4.038e+06 0.00e+00 a 0 H1.9 H1.9 6 12.634 13.373 1 T -3.520e+05 0.00e+00 a 0 H1.12 H1.2 7 13.369 12.637 1 T -4.075e+05 0.00e+00 a 0 H1.2 H1.12 10 13.735 12.635 1 T -9.748e+04 0.00e+00 a 0 H3.11 H1.12 11 12.645 13.739 1 T -7.939e+04 0.00e+00 a 0 H1.12 H3.11 12 8.749 8.745 1 T -2.334e+05 0.00e+00 a 0 H21.10 H21.10 14 9.923 13.482 1 T -3.212e+04 0.00e+00 a 0 H1.9 H1.10 15 7.452 13.736 1 T -1.504e+06 0.00e+00 a 0 H2.4 H3.11 16 6.456 13.736 1 T -5.818e+05 0.00e+00 a 0 H62.4 H3.11 17 8.749 13.482 1 T -1.497e+06 0.00e+00 a 0 H21.10 H1.10 18 8.557 13.482 1 T -1.986e+06 0.00e+00 a 0 H41.5 H1.10 19 7.047 13.482 1 T -9.844e+05 0.00e+00 a 0 H42.5 H1.10 20 6.496 13.482 1 T -1.597e+06 0.00e+00 a 0 H22.10 H1.10 25 8.640 8.643 1 T -9.904e+06 0.00e+00 a 0 H41.3 H41.3 26 8.598 8.600 1 T -1.282e+07 0.00e+00 a 0 H41.13 H41.13 27 8.555 8.557 1 T -1.328e+07 0.00e+00 a 0 H41.5 H41.5 28 8.457 8.458 1 T -3.231e+06 0.00e+00 a 0 H41.14 H41.14 29 8.351 8.354 1 T -2.778e+07 0.00e+00 a 0 H8.10 H8.10 31 8.044 8.046 1 T -2.089e+07 0.00e+00 a 0 H6.7 H6.7 32 7.897 7.898 1 T -3.059e+07 0.00e+00 a 0 H8.9 H8.9 33 7.808 7.808 1 T -4.423e+07 0.00e+00 a 0 H8.12 H8.12 34 7.771 7.772 1 T -1.825e+07 0.00e+00 a 0 H6.6 H6.6 37 7.641 7.643 1 T -3.244e+07 0.00e+00 a 0 H8.2 H8.2 38 7.019 8.457 1 T -3.961e+06 0.00e+00 a 0 H42.14 H41.14 39 7.045 8.557 1 T -1.001e+07 0.00e+00 a 0 H42.5 H41.5 40 6.957 8.600 1 T -1.181e+07 0.00e+00 a 0 H42.13 H41.13 41 6.936 8.643 1 T -9.627e+06 0.00e+00 a 0 H42.3 H41.3 42 8.553 7.051 1 T -1.046e+07 0.00e+00 a 0 H41.5 H42.5 43 8.457 7.022 1 T -4.730e+06 0.00e+00 a 0 H41.14 H42.14 44 8.596 6.962 1 T -1.149e+07 0.00e+00 a 0 H41.13 H42.13 46 8.637 6.938 1 T -1.112e+07 0.00e+00 a 0 H41.3 H42.3 49 7.048 7.051 1 T -1.150e+07 0.00e+00 a 0 H42.5 H42.5 50 7.021 7.022 1 T -6.231e+06 0.00e+00 a 0 H42.14 H42.14 51 6.960 6.961 1 T -1.149e+07 0.00e+00 a 0 H42.13 H42.13 52 6.937 6.938 1 T -1.162e+07 0.00e+00 a 0 H42.3 H42.3 57 5.320 5.359 1 T -1.425e+07 0.00e+00 a 0 H5.3 H5.3 61 8.353 5.672 1 T -6.149e+05 0.00e+00 a 0 H8.10 H3'.9 62 5.331 8.643 1 T -1.029e+06 0.00e+00 a 0 H5.3 H41.3 63 5.280 8.600 1 T -1.014e+06 0.00e+00 a 0 H5.13 H41.13 64 5.198 8.556 1 T -9.165e+05 0.00e+00 a 0 H5.5 H41.5 65 8.635 5.359 1 T -1.998e+06 0.00e+00 a 0 H41.3 H5.3 66 8.591 5.313 1 T -1.756e+06 0.00e+00 a 0 H41.13 H5.13 67 8.548 5.247 1 T -9.604e+05 0.00e+00 a 0 H41.5 H5.5 68 5.272 5.313 1 T -1.635e+07 0.00e+00 a 0 H5.13 H5.13 71 5.193 5.247 1 T -1.279e+07 0.00e+00 a 0 H5.5 H5.5 72 8.214 8.208 1 T -2.653e+05 0.00e+00 a 0 H61.4 H61.4 73 7.452 7.453 1 T -3.865e+07 0.00e+00 a 0 H2.4 H2.4 74 7.301 7.304 1 T -1.722e+07 0.00e+00 a 0 H6.5 H6.5 81 6.124 6.130 1 T -3.767e+07 0.00e+00 a 0 H1'.7 H1'.7 82 6.141 6.142 1 T -2.693e+07 0.00e+00 a 0 H5.8 H5.8 87 8.259 13.736 1 T -4.909e+05 0.00e+00 a 0 H61.4 H3.11 88 12.635 8.643 1 T -1.600e+06 0.00e+00 a 0 H1.12 H41.3 89 13.371 8.600 1 T -1.821e+06 0.00e+00 a 0 H1.2 H41.13 90 13.481 8.556 1 T -1.739e+06 0.00e+00 a 0 H1.10 H41.5 91 13.734 7.453 1 T -3.801e+06 0.00e+00 a 0 H3.11 H2.4 92 13.481 7.051 1 T -9.614e+05 0.00e+00 a 0 H1.10 H42.5 93 13.371 6.962 1 T -1.218e+06 0.00e+00 a 0 H1.2 H42.13 94 12.635 6.938 1 T -1.240e+06 0.00e+00 a 0 H1.12 H42.3 95 13.480 5.673 1 T -6.531e+05 0.00e+00 a 0 H1.10 H1'.6 97 5.681 9.930 1 T -3.759e+05 0.00e+00 a 0 H1'.6 H1.9 98 6.498 6.496 1 T -2.358e+05 0.00e+00 a 0 H22.10 H22.10 99 13.476 6.496 1 T -1.005e+05 0.00e+00 a 0 H1.10 H22.10 103 7.453 12.637 1 T -2.641e+05 0.00e+00 a 0 H2.4 H1.12 110 12.635 7.454 1 T -1.691e+05 0.00e+00 a 0 H1.12 H2.4 111 12.642 7.731 1 T -5.276e+04 0.00e+00 a 0 H1.12 H6.3 112 13.731 7.808 1 T -1.706e+05 0.00e+00 a 0 H3.11 H6.11 113 8.575 13.737 1 T -1.875e+05 0.00e+00 a 0 H41.5 H3.11 114 7.806 13.735 1 T -1.647e+05 0.00e+00 a 0 H6.11 H3.11 115 7.031 13.735 1 T -1.435e+05 0.00e+00 a 0 H42.5 H3.11 116 13.730 8.555 1 T -1.482e+05 0.00e+00 a 0 H3.11 H41.5 117 13.738 7.049 1 T -1.195e+05 0.00e+00 a 0 H3.11 H42.5 119 13.730 6.935 1 T -7.512e+04 0.00e+00 a 0 H3.11 H42.3 120 5.888 13.740 1 T -9.271e+04 0.00e+00 a 0 H1'.12 H3.11 121 5.600 13.735 1 T -1.068e+05 0.00e+00 a 0 H1'.11 H3.11 122 5.132 13.735 1 T -9.703e+04 0.00e+00 a 0 H5.11 H3.11 123 4.747 13.735 1 T -9.036e+04 0.00e+00 a 0 H2'.11 H3.11 124 13.734 5.870 1 T -1.308e+05 0.00e+00 a 0 H3.11 H1'.12 125 13.740 5.581 1 T -2.199e+05 0.00e+00 a 0 H3.11 H1'.11 126 5.593 5.584 1 T -3.627e+07 0.00e+00 a 0 H1'.11 H1'.11 131 13.733 5.376 1 T -1.748e+05 0.00e+00 a 0 H3.11 H1'.5 132 13.725 5.190 1 T -1.168e+05 0.00e+00 a 0 H3.11 H5.11 133 5.355 13.734 1 T -5.239e+04 0.00e+00 a 0 H1'.5 H3.11 134 5.126 5.190 1 T -8.403e+06 0.00e+00 a 0 H5.11 H5.11 138 7.778 13.481 1 T -1.004e+05 0.00e+00 a 0 H6.6 H1.10 139 7.453 13.483 1 T -1.142e+05 0.00e+00 a 0 H2.4 H1.10 142 5.674 13.482 1 T -5.228e+05 0.00e+00 a 0 H1'.6 H1.10 143 5.175 13.482 1 T -8.907e+04 0.00e+00 a 0 H5.5 H1.10 144 4.492 13.483 1 T -9.473e+04 0.00e+00 a 0 H1'.10 H1.10 147 13.484 8.749 1 T -8.834e+04 0.00e+00 a 0 H1.10 H21.10 148 13.480 7.771 1 T -3.823e+04 0.00e+00 a 0 H1.10 H6.6 154 13.476 7.453 1 T -1.838e+05 0.00e+00 a 0 H1.10 H2.4 155 13.459 7.300 1 T -2.535e+04 0.00e+00 a 0 H1.10 H6.5 158 13.731 8.642 1 T -7.699e+04 0.00e+00 a 0 H3.11 H41.3 160 6.304 7.165 1 T -2.466e+06 0.00e+00 a 0 H42.8 H41.8 161 6.136 7.165 1 T -1.384e+06 0.00e+00 a 0 H5.8 H41.8 162 7.163 6.306 1 T -2.103e+06 0.00e+00 a 0 H41.8 H42.8 163 7.163 6.142 1 T -2.924e+06 0.00e+00 a 0 H41.8 H5.8 164 7.163 7.165 1 T -5.085e+06 0.00e+00 a 0 H41.8 H41.8 165 6.304 6.307 1 T -1.125e+06 0.00e+00 a 0 H42.8 H42.8 166 6.692 9.931 1 T -2.062e+05 0.00e+00 a 0 HO2'.6 H1.9 167 4.513 9.931 1 T -1.441e+05 0.00e+00 a 0 H1'.10 H1.9 168 3.793 9.930 1 T -2.179e+05 0.00e+00 a 0 H2'.6 H1.9 169 9.929 5.673 1 T -7.541e+05 0.00e+00 a 0 H1.9 H1'.6 172 9.935 6.141 1 T -6.974e+04 0.00e+00 a 0 H1.9 H5.8 173 9.929 6.697 1 T -1.823e+05 0.00e+00 a 0 H1.9 HO2'.6 174 9.931 7.719 1 T -1.149e+05 0.00e+00 a 0 H1.9 H6.8 176 9.924 8.352 1 T -1.049e+05 0.00e+00 a 0 H1.9 H8.10 178 6.693 6.697 1 T -2.915e+06 0.00e+00 a 0 HO2'.6 HO2'.6 179 6.136 6.697 1 T -2.080e+05 0.00e+00 a 0 H5.8 HO2'.6 180 6.696 6.143 1 T -1.817e+05 0.00e+00 a 0 HO2'.6 H5.8 181 5.680 6.697 1 T -1.391e+06 0.00e+00 a 0 H1'.6 HO2'.6 182 6.692 5.673 1 T -3.819e+06 0.00e+00 a 0 HO2'.6 H1'.6 189 4.748 6.697 1 T -2.708e+05 0.00e+00 a 0 H2'.7 HO2'.6 190 6.497 8.748 1 T -2.186e+05 0.00e+00 a 0 H22.10 H21.10 191 8.744 6.495 1 T -2.247e+05 0.00e+00 a 0 H21.10 H22.10 192 3.790 6.697 1 T -1.705e+06 0.00e+00 a 0 H2'.6 HO2'.6 193 8.047 6.697 1 T -2.628e+05 0.00e+00 a 0 H6.7 HO2'.6 194 6.694 8.046 1 T -5.361e+05 0.00e+00 a 0 HO2'.6 H6.7 196 6.693 3.798 1 T -3.274e+06 0.00e+00 a 0 HO2'.6 H2'.6 197 3.795 3.798 1 T -2.718e+07 0.00e+00 a 0 H2'.6 H2'.6 198 3.793 7.165 1 T -3.326e+05 0.00e+00 a 0 H2'.6 H41.8 199 7.162 3.797 1 T -9.327e+05 0.00e+00 a 0 H41.8 H2'.6 212 5.937 5.936 1 T -4.332e+07 0.00e+00 a 0 H1'.2 H1'.2 214 6.139 6.306 1 T -3.148e+05 0.00e+00 a 0 H5.8 H42.8 215 6.332 6.142 1 T -7.528e+05 0.00e+00 a 0 H42.8 H5.8 221 13.477 5.582 1 T -2.753e+05 0.00e+00 a 0 H1.10 H1'.11 224 5.351 5.377 1 T -3.366e+07 0.00e+00 a 0 H1'.5 H1'.5 235 9.934 4.458 1 T -3.376e+04 0.00e+00 a 0 H1.9 H1'.10 236 5.377 13.482 1 T -2.758e+04 0.00e+00 a 0 H1'.5 H1.10 240 13.482 5.377 1 T -1.055e+05 0.00e+00 a 0 H1.10 H1'.5 243 8.547 7.304 1 T -9.626e+04 0.00e+00 a 0 H41.5 H6.5 250 5.826 5.822 1 T -4.014e+07 0.00e+00 a 0 H1'.1 H1'.1 258 5.553 7.022 1 T -1.123e+06 0.00e+00 a 0 H5.14 H42.14 260 7.696 7.019 1 T -2.112e+05 0.00e+00 a 0 H6.14 H42.14 261 7.019 7.696 1 T -6.907e+05 0.00e+00 a 0 H42.14 H6.14 264 7.725 6.938 1 T -2.712e+05 0.00e+00 a 0 H6.3 H42.3 265 6.932 7.728 1 T -4.284e+05 0.00e+00 a 0 H42.3 H6.3 267 7.741 7.163 1 T -2.882e+05 0.00e+00 a 0 H6.8 H41.8 274 8.456 5.551 1 T -2.064e+06 0.00e+00 a 0 H41.14 H5.14 277 7.018 5.552 1 T -3.446e+06 0.00e+00 a 0 H42.14 H5.14 278 5.196 7.051 1 T -1.591e+06 0.00e+00 a 0 H5.5 H42.5 279 7.051 5.247 1 T -1.659e+06 0.00e+00 a 0 H42.5 H5.5 280 5.277 6.961 1 T -1.424e+06 0.00e+00 a 0 H5.13 H42.13 281 6.965 5.313 1 T -2.303e+06 0.00e+00 a 0 H42.13 H5.13 282 5.328 6.937 1 T -1.590e+06 0.00e+00 a 0 H5.3 H42.3 283 6.938 5.359 1 T -2.759e+06 0.00e+00 a 0 H42.3 H5.3 325 3.824 3.829 1 T -1.749e+07 0.00e+00 a 0 H4'.8 H4'.8 331 4.610 7.165 1 T -5.138e+05 0.00e+00 a 0 H3'.6 H41.8 334 5.782 5.777 1 T -4.235e+07 0.00e+00 a 0 H1'.14 H1'.14 340 5.513 5.513 1 T -4.019e+07 0.00e+00 a 0 H1'.13 H1'.13 342 2.724 2.723 1 T -7.807e+06 0.00e+00 a 0 H5".8 H5".8 352 9.929 2.724 1 T -4.450e+04 0.00e+00 a 0 H1.9 H5".8 379 5.553 8.458 1 T -6.184e+05 0.00e+00 a 0 H5.14 H41.14 386 7.167 7.720 1 T -4.718e+05 0.00e+00 a 0 H41.8 H6.8 388 7.318 7.052 1 T -1.474e+05 0.00e+00 a 0 H6.5 H42.5 390 7.052 7.303 1 T -3.761e+05 0.00e+00 a 0 H42.5 H6.5 395 12.632 5.513 1 T -2.803e+05 0.00e+00 a 0 H1.12 H1'.13 397 12.624 5.358 1 T -2.129e+05 0.00e+00 a 0 H1.12 H5.3 398 13.375 5.313 1 T -1.954e+05 0.00e+00 a 0 H1.2 H5.13 399 5.286 13.372 1 T -1.283e+05 0.00e+00 a 0 H5.13 H1.2 400 5.553 13.373 1 T -2.874e+05 0.00e+00 a 0 H5.14 H1.2 401 13.371 5.558 1 T -3.300e+05 0.00e+00 a 0 H1.2 H5.14 403 13.371 5.777 1 T -2.454e+05 0.00e+00 a 0 H1.2 H1'.14 404 5.786 13.372 1 T -1.751e+05 0.00e+00 a 0 H1'.14 H1.2 405 13.371 6.939 1 T -2.274e+05 0.00e+00 a 0 H1.2 H42.3 407 13.375 7.021 1 T -1.068e+05 0.00e+00 a 0 H1.2 H42.14 409 13.370 7.690 1 T -9.860e+04 0.00e+00 a 0 H1.2 H6.13 410 7.691 13.371 1 T -3.270e+05 0.00e+00 a 0 H6.13 H1.2 411 13.372 8.457 1 T -9.359e+04 0.00e+00 a 0 H1.2 H41.14 414 13.373 8.644 1 T -1.671e+05 0.00e+00 a 0 H1.2 H41.3 416 12.635 8.601 1 T -2.038e+05 0.00e+00 a 0 H1.12 H41.13 419 12.635 6.961 1 T -1.328e+05 0.00e+00 a 0 H1.12 H42.13 421 13.476 5.247 1 T -1.293e+05 0.00e+00 a 0 H1.10 H5.5 423 13.383 5.511 1 T -9.673e+04 0.00e+00 a 0 H1.2 H1'.13 425 12.630 5.560 1 T -1.040e+05 0.00e+00 a 0 H1.12 H1'.3 426 12.604 5.313 1 T -8.614e+04 0.00e+00 a 0 H1.12 H5.13 429 9.927 5.987 1 T -2.067e+05 0.00e+00 a 0 H1.9 H1'.8 431 9.939 7.774 1 T -4.528e+04 0.00e+00 a 0 H1.9 H6.6 436 9.929 3.797 1 T -4.406e+05 0.00e+00 a 0 H1.9 H2'.6 442 4.782 9.926 1 T -7.877e+04 0.00e+00 a 0 H2'.7 H1.9 447 5.672 8.746 1 T -5.372e+04 0.00e+00 a 0 H1'.6 H21.10 458 4.046 6.696 1 T -1.799e+04 0.00e+00 a 0 H5".7 HO2'.6 476 7.694 7.696 1 T -3.640e+07 0.00e+00 a 0 H6.14 H6.14 477 7.724 7.724 1 T -3.013e+07 0.00e+00 a 0 H6.3 H6.3 479 7.163 7.772 1 T -4.927e+05 0.00e+00 a 0 H41.8 H6.6 481 8.091 8.093 1 T -4.419e+07 0.00e+00 a 0 H21.12 H21.12 492 8.589 7.700 1 T -2.282e+05 0.00e+00 a 0 H41.13 H6.13 493 8.627 7.729 1 T -1.645e+05 0.00e+00 a 0 H41.3 H6.3 494 7.700 7.700 1 T -3.640e+07 0.00e+00 a 0 H6.13 H6.13 495 8.459 7.695 1 T -2.138e+05 0.00e+00 a 0 H41.14 H6.14 501 7.463 6.007 1 T -2.162e+05 0.00e+00 a 0 H2.4 H1'.4 505 8.083 8.083 1 T -2.155e+07 0.00e+00 a 0 H8.4 H8.4 520 8.637 12.637 1 T -2.015e+06 0.00e+00 a 0 H41.3 H1.12 521 6.938 12.637 1 T -1.620e+06 0.00e+00 a 0 H42.3 H1.12 523 8.599 13.373 1 T -2.029e+06 0.00e+00 a 0 H41.13 H1.2 524 8.436 13.373 1 T -2.453e+05 0.00e+00 a 0 H41.14 H1.2 525 6.961 13.373 1 T -1.682e+06 0.00e+00 a 0 H42.13 H1.2 529 7.277 13.483 1 T -4.370e+04 0.00e+00 a 0 H6.5 H1.10 531 8.643 13.373 1 T -1.589e+06 0.00e+00 a 0 H41.3 H1.2 532 6.943 13.738 1 T -1.096e+05 0.00e+00 a 0 H42.3 H3.11 536 9.924 4.053 1 T -1.316e+05 0.00e+00 a 0 H1.9 H5".7 537 3.999 3.982 1 T -1.584e+07 0.00e+00 a 0 H5".1 H5".1 538 12.633 6.007 1 T -3.358e+05 0.00e+00 a 0 H1.12 H22.12 539 6.003 12.637 1 T -4.708e+05 0.00e+00 a 0 H22.12 H1.12 543 5.677 8.354 1 T -1.132e+06 0.00e+00 a 0 H3'.9 H8.10 544 7.696 5.313 1 T -2.045e+06 0.00e+00 a 0 H6.13 H5.13 545 7.813 5.190 1 T -1.797e+06 0.00e+00 a 0 H6.11 H5.11 546 5.129 7.812 1 T -3.100e+06 0.00e+00 a 0 H5.11 H6.11 547 5.331 7.729 1 T -2.652e+06 0.00e+00 a 0 H5.3 H6.3 548 5.275 7.700 1 T -2.897e+06 0.00e+00 a 0 H5.13 H6.13 549 5.550 7.694 1 T -4.567e+06 0.00e+00 a 0 H5.14 H6.14 550 5.689 7.772 1 T -3.759e+06 0.00e+00 a 0 H5.6 H6.6 551 5.589 7.809 1 T -1.148e+06 0.00e+00 a 0 H1'.11 H8.12 552 5.870 7.807 1 T -9.101e+05 0.00e+00 a 0 H1'.12 H8.12 555 6.138 7.718 1 T -3.192e+06 0.00e+00 a 0 H5.8 H6.8 556 5.992 7.898 1 T -6.143e+06 0.00e+00 a 0 H1'.9 H8.9 557 5.891 8.048 1 T -2.326e+06 0.00e+00 a 0 H5.7 H6.7 558 6.002 8.087 1 T -7.750e+05 0.00e+00 a 0 H1'.4 H8.4 559 5.822 8.095 1 T -7.675e+05 0.00e+00 a 0 H1'.1 H8.1 560 5.562 8.088 1 T -6.948e+05 0.00e+00 a 0 H1'.3 H8.4 561 6.123 8.046 1 T -6.059e+05 0.00e+00 a 0 H1'.7 H6.7 562 7.690 5.777 1 T -7.689e+05 0.00e+00 a 0 H6.14 H1'.14 563 5.777 7.695 1 T -8.027e+05 0.00e+00 a 0 H1'.14 H6.14 564 5.873 7.699 1 T -7.500e+05 0.00e+00 a 0 H1'.12 H6.13 565 7.699 5.871 1 T -4.561e+05 0.00e+00 a 0 H6.13 H1'.12 566 7.803 5.871 1 T -6.265e+05 0.00e+00 a 0 H8.12 H1'.12 567 5.937 7.643 1 T -6.518e+05 0.00e+00 a 0 H1'.2 H8.2 568 7.643 5.937 1 T -7.586e+05 0.00e+00 a 0 H8.2 H1'.2 569 7.725 5.937 1 T -5.889e+05 0.00e+00 a 0 H6.3 H1'.2 570 5.936 7.725 1 T -8.091e+05 0.00e+00 a 0 H1'.2 H6.3 571 7.718 5.989 1 T -4.808e+05 0.00e+00 a 0 H6.8 H1'.8 572 5.989 7.718 1 T -6.646e+05 0.00e+00 a 0 H1'.8 H6.8 573 7.718 6.142 1 T -2.726e+06 0.00e+00 a 0 H6.8 H5.8 574 8.043 6.127 1 T -5.605e+05 0.00e+00 a 0 H6.7 H1'.7 575 8.087 6.007 1 T -6.310e+05 0.00e+00 a 0 H8.4 H1'.4 576 8.044 5.888 1 T -3.163e+06 0.00e+00 a 0 H6.7 H5.7 577 8.094 5.822 1 T -6.199e+05 0.00e+00 a 0 H8.1 H1'.1 579 7.769 5.682 1 T -3.838e+06 0.00e+00 a 0 H6.6 H5.6 580 7.896 5.996 1 T -5.527e+06 0.00e+00 a 0 H8.9 H1'.9 582 7.640 5.822 1 T -6.650e+05 0.00e+00 a 0 H8.2 H1'.1 583 7.452 5.871 1 T -7.426e+05 0.00e+00 a 0 H2.4 H1'.12 584 7.303 6.007 1 T -3.706e+05 0.00e+00 a 0 H6.5 H1'.4 586 7.301 5.248 1 T -1.592e+06 0.00e+00 a 0 H6.5 H5.5 587 7.724 5.358 1 T -3.005e+06 0.00e+00 a 0 H6.3 H5.3 588 8.083 7.303 1 T -1.825e+05 0.00e+00 a 0 H8.4 H6.5 589 7.312 8.088 1 T -3.432e+05 0.00e+00 a 0 H6.5 H8.4 590 8.073 7.731 1 T -2.942e+05 0.00e+00 a 0 H8.4 H6.3 592 8.062 5.673 1 T -3.022e+05 0.00e+00 a 0 H6.7 H1'.6 593 8.083 5.560 1 T -6.759e+05 0.00e+00 a 0 H8.4 H1'.3 595 7.694 5.552 1 T -4.174e+06 0.00e+00 a 0 H6.14 H5.14 596 7.699 5.513 1 T -1.138e+06 0.00e+00 a 0 H6.13 H1'.13 597 7.812 7.812 1 T -3.419e+07 0.00e+00 a 0 H6.11 H6.11 598 7.809 5.583 1 T -1.207e+06 0.00e+00 a 0 H8.12 H1'.11 599 7.454 5.378 1 T -7.122e+05 0.00e+00 a 0 H2.4 H1'.5 600 7.303 5.379 1 T -3.446e+05 0.00e+00 a 0 H6.5 H1'.5 601 8.044 3.797 1 T -2.558e+05 0.00e+00 a 0 H6.7 H2'.6 602 8.093 3.984 1 T -6.190e+05 0.00e+00 a 0 H8.1 H5".1 603 7.717 2.722 1 T -2.988e+05 0.00e+00 a 0 H6.8 H5".8 604 5.983 2.722 1 T -2.014e+05 0.00e+00 a 0 H1'.8 H5".8 605 7.898 2.720 1 T -8.573e+04 0.00e+00 a 0 H8.9 H5".8 606 6.127 2.720 1 T -1.121e+05 0.00e+00 a 0 H5.8 H5".8 607 4.551 2.722 1 T -6.156e+05 0.00e+00 a 0 H3'.8 H5".8 608 4.067 2.724 1 T -2.398e+05 0.00e+00 a 0 H5".7 H5".8 609 3.819 2.722 1 T -1.607e+06 0.00e+00 a 0 H4'.8 H5".8 610 3.633 2.722 1 T -5.704e+06 0.00e+00 a 0 H5'.8 H5".8 612 2.724 3.632 1 T -5.909e+06 0.00e+00 a 0 H5".8 H5'.8 613 2.724 3.829 1 T -3.556e+06 0.00e+00 a 0 H5".8 H4'.8 614 2.721 4.043 1 T -3.177e+05 0.00e+00 a 0 H5".8 H5".7 615 2.730 5.992 1 T -2.150e+05 0.00e+00 a 0 H5".8 H1'.8 616 2.725 7.718 1 T -4.208e+05 0.00e+00 a 0 H5".8 H6.8 617 2.726 7.899 1 T -2.106e+05 0.00e+00 a 0 H5".8 H8.9 618 8.352 4.285 1 T -6.453e+05 0.00e+00 a 0 H8.10 H3'.10 619 8.080 4.183 1 T -6.655e+05 0.00e+00 a 0 H8.4 H5".4 620 8.090 4.089 1 T -5.625e+05 0.00e+00 a 0 H8.1 H5'.1 621 8.046 4.050 1 T -8.660e+05 0.00e+00 a 0 H6.7 H5".7 622 7.776 4.379 1 T -5.839e+05 0.00e+00 a 0 H6.6 H2'.5 623 7.692 4.273 1 T -2.298e+06 0.00e+00 a 0 H6.14 H2'.13 624 7.684 4.195 1 T -1.362e+06 0.00e+00 a 0 H6.14 H3'.14 625 7.772 4.163 1 T -1.714e+06 0.00e+00 a 0 H6.6 H3'.5 626 7.717 4.124 1 T -3.111e+06 0.00e+00 a 0 H6.8 H2'.8 627 7.725 4.086 1 T -1.073e+06 0.00e+00 a 0 H6.13 H5".13 628 7.713 4.045 1 T -5.022e+06 0.00e+00 a 0 H6.8 H5".7 630 7.301 4.164 1 T -1.726e+06 0.00e+00 a 0 H6.5 H3'.5 631 7.298 4.054 1 T -1.094e+06 0.00e+00 a 0 H6.5 H5".5 632 7.172 4.053 1 T -6.522e+05 0.00e+00 a 0 H41.8 H5".7 634 7.771 3.797 1 T -7.732e+05 0.00e+00 a 0 H6.6 H2'.6 635 7.741 3.797 1 T -7.898e+05 0.00e+00 a 0 H6.8 H2'.6 636 4.060 7.163 1 T -8.256e+04 0.00e+00 a 0 H5".7 H41.8 639 6.684 4.052 1 T -8.147e+05 0.00e+00 a 0 HO2'.6 H5".7 640 6.137 3.797 1 T -2.322e+06 0.00e+00 a 0 H5.8 H2'.6 641 5.986 3.829 1 T -1.226e+06 0.00e+00 a 0 H1'.8 H4'.8 642 5.680 3.797 1 T -2.817e+06 0.00e+00 a 0 H1'.6 H2'.6 643 6.135 4.050 1 T -3.229e+06 0.00e+00 a 0 H5.8 H5".7 644 5.782 4.039 1 T -2.641e+06 0.00e+00 a 0 H1'.14 H2'.14 645 5.983 4.122 1 T -1.026e+06 0.00e+00 a 0 H1'.8 H2'.8 646 5.673 4.221 1 T -1.400e+06 0.00e+00 a 0 H3'.9 H5".9 647 5.520 4.273 1 T -2.119e+06 0.00e+00 a 0 H1'.13 H2'.13 648 5.980 3.633 1 T -2.505e+05 0.00e+00 a 0 H1'.8 H5'.8 649 5.677 3.830 1 T -6.501e+05 0.00e+00 a 0 H3'.9 H4'.8 650 4.557 3.632 1 T -1.315e+06 0.00e+00 a 0 H3'.8 H5'.8 651 3.645 3.633 1 T -9.118e+06 0.00e+00 a 0 H5'.8 H5'.8 652 4.514 3.829 1 T -4.256e+06 0.00e+00 a 0 H3'.8 H4'.8 653 4.606 3.798 1 T -2.869e+06 0.00e+00 a 0 H3'.6 H2'.6 654 4.435 5.378 1 T -3.184e+06 0.00e+00 a 0 H2'.5 H1'.5 655 4.624 5.560 1 T -3.107e+06 0.00e+00 a 0 H2'.3 H1'.3 656 4.480 5.669 1 T -3.516e+06 0.00e+00 a 0 H4'.9 H3'.9 657 4.294 5.513 1 T -2.387e+06 0.00e+00 a 0 H2'.13 H1'.13 658 4.029 5.777 1 T -2.797e+06 0.00e+00 a 0 H2'.14 H1'.14 659 3.791 5.673 1 T -2.793e+06 0.00e+00 a 0 H2'.6 H1'.6 660 4.612 5.871 1 T -2.614e+06 0.00e+00 a 0 H2'.12 H1'.12 661 4.638 5.936 1 T -2.462e+06 0.00e+00 a 0 H2'.2 H1'.2 662 4.705 6.006 1 T -1.898e+06 0.00e+00 a 0 H2'.4 H1'.4 663 4.051 6.141 1 T -3.092e+06 0.00e+00 a 0 H5".7 H5.8 664 3.790 6.142 1 T -2.179e+06 0.00e+00 a 0 H2'.6 H5.8 665 4.497 5.993 1 T -1.217e+06 0.00e+00 a 0 H4'.9 H1'.9 666 4.891 5.822 1 T -1.289e+06 0.00e+00 a 0 H2'.1 H1'.1 667 4.744 5.584 1 T -1.017e+06 0.00e+00 a 0 H2'.11 H1'.11 670 4.483 5.514 1 T -1.144e+06 0.00e+00 a 0 H3'.13 H1'.13 671 4.210 5.777 1 T -1.134e+06 0.00e+00 a 0 H3'.14 H1'.14 672 4.124 5.987 1 T -8.532e+05 0.00e+00 a 0 H2'.8 H1'.8 673 4.413 5.889 1 T -7.453e+05 0.00e+00 a 0 H4'.6 H5.7 674 4.728 5.822 1 T -6.106e+05 0.00e+00 a 0 H3'.1 H1'.1 675 4.748 6.128 1 T -6.363e+05 0.00e+00 a 0 H2'.7 H1'.7 676 5.196 7.304 1 T -2.359e+06 0.00e+00 a 0 H5.5 H6.5 677 4.713 7.304 1 T -2.352e+06 0.00e+00 a 0 H2'.4 H6.5 679 4.163 7.304 1 T -1.703e+06 0.00e+00 a 0 H3'.5 H6.5 680 5.351 7.453 1 T -1.073e+06 0.00e+00 a 0 H1'.5 H2.4 681 6.004 7.304 1 T -2.716e+05 0.00e+00 a 0 H1'.4 H6.5 683 4.716 7.453 1 T -2.000e+05 0.00e+00 a 0 H2'.4 H2.4 684 5.872 7.453 1 T -7.989e+05 0.00e+00 a 0 H1'.12 H2.4 685 4.890 7.643 1 T -2.861e+06 0.00e+00 a 0 H2'.1 H8.2 686 4.725 7.643 1 T -2.418e+06 0.00e+00 a 0 H3'.2 H8.2 687 4.613 7.699 1 T -4.861e+06 0.00e+00 a 0 H2'.12 H6.13 688 4.644 7.729 1 T -4.786e+06 0.00e+00 a 0 H2'.2 H6.3 689 4.601 7.772 1 T -2.786e+06 0.00e+00 a 0 H3'.6 H6.6 690 4.506 7.817 1 T -2.732e+06 0.00e+00 a 0 H2'.10 H6.11 691 4.724 7.808 1 T -4.678e+06 0.00e+00 a 0 H2'.11 H8.12 692 4.417 7.772 1 T -2.087e+06 0.00e+00 a 0 H2'.5 H6.6 693 4.264 7.693 1 T -3.829e+06 0.00e+00 a 0 H2'.13 H6.14 694 4.077 7.718 1 T -5.235e+06 0.00e+00 a 0 H5".7 H6.8 695 3.983 8.099 1 T -1.786e+06 0.00e+00 a 0 H5".1 H8.1 696 4.643 8.087 1 T -5.125e+06 0.00e+00 a 0 H2'.3 H8.4 697 4.747 8.046 1 T -1.586e+06 0.00e+00 a 0 H2'.7 H6.7 698 4.578 8.354 1 T -3.830e+06 0.00e+00 a 0 H5".10 H8.10 699 4.313 8.354 1 T -1.668e+06 0.00e+00 a 0 H3'.10 H8.10 700 8.093 8.093 1 T -4.419e+07 0.00e+00 a 0 H8.1 H8.1 701 7.720 7.720 1 T -2.954e+07 0.00e+00 a 0 H6.8 H6.8 702 6.006 6.006 1 T -3.999e+07 0.00e+00 a 0 H1'.4 H1'.4 703 5.992 5.993 1 T -5.216e+07 0.00e+00 a 0 H1'.9 H1'.9 704 5.987 5.987 1 T -3.977e+07 0.00e+00 a 0 H1'.8 H1'.8 705 5.873 5.872 1 T -4.222e+07 0.00e+00 a 0 H1'.12 H1'.12 706 5.888 5.888 1 T -2.024e+07 0.00e+00 a 0 H5.7 H5.7 707 5.673 5.672 1 T -6.643e+07 0.00e+00 a 0 H1'.6 H1'.6 708 5.668 5.668 1 T -5.604e+07 0.00e+00 a 0 H3'.9 H3'.9 709 5.682 5.682 1 T -5.247e+07 0.00e+00 a 0 H5.6 H5.6 710 5.560 5.560 1 T -6.103e+07 0.00e+00 a 0 H1'.3 H1'.3 711 5.551 5.551 1 T -5.687e+07 0.00e+00 a 0 H5.14 H5.14 713 4.311 4.285 1 T -5.901e+06 0.00e+00 a 0 H3'.10 H3'.10 715 4.039 4.038 1 T -6.642e+07 0.00e+00 a 0 H2'.14 H2'.14 716 4.045 4.045 1 T -6.931e+07 0.00e+00 a 0 H5".7 H5".7 717 4.122 4.122 1 T -1.663e+07 0.00e+00 a 0 H2'.8 H2'.8 718 4.267 4.220 1 T -6.024e+06 0.00e+00 a 0 H5".9 H5".9 719 4.054 4.054 1 T -4.314e+07 0.00e+00 a 0 H5".5 H5".5 720 4.089 4.089 1 T -3.816e+07 0.00e+00 a 0 H5'.1 H5'.1 722 4.207 4.183 1 T -3.353e+07 0.00e+00 a 0 H5".4 H5".4 723 4.195 4.195 1 T -1.946e+07 0.00e+00 a 0 H3'.14 H3'.14 724 4.162 4.162 1 T -3.384e+07 0.00e+00 a 0 H3'.5 H3'.5 725 4.086 4.086 1 T -3.816e+07 0.00e+00 a 0 H5".13 H5".13 726 4.435 4.378 1 T -8.841e+06 0.00e+00 a 0 H2'.5 H2'.5 727 4.293 4.273 1 T -1.702e+07 0.00e+00 a 0 H2'.13 H2'.13 728 4.484 4.427 1 T -8.999e+06 0.00e+00 a 0 H3'.13 H3'.13 729 4.480 4.427 1 T -8.999e+06 0.00e+00 a 0 H4'.9 H4'.9 732 8.747 5.673 1 T -1.273e+06 0.00e+00 a 0 H21.10 H1'.6 733 8.747 5.583 1 T -8.804e+05 0.00e+00 a 0 H21.10 H1'.11 734 5.585 8.749 1 T -2.353e+04 0.00e+00 a 0 H1'.11 H21.10 735 6.154 9.930 1 T -7.659e+05 0.00e+00 a 0 H5.8 H1.9 ; 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 . . 20161.290 Hz . . . 4.773 . . 30386 1 2 . . H 1 H . . 20000.000 Hz . . . 4.773 . . 30386 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 30386 _Spectral_peak_list.ID 2 _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 2 _Spectral_peak_list.Experiment_name '2D PreSat [1H-1H] NOESY buildup series' _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H # INAME 2 H # CYANAFORMAT HH 14 2.728 2.730 1 T 5.146e+05 0.00e+00 a 0 H5".8 H5".8 15 2.728 3.632 1 T 4.429e+05 0.00e+00 a 0 H5".8 H5'.8 16 3.630 2.730 1 T 4.523e+05 0.00e+00 a 0 H5'.8 H5".8 20 3.630 3.630 1 T 5.016e+05 0.00e+00 a 0 H5'.8 H5'.8 21 3.833 2.730 1 T 1.352e+05 0.00e+00 a 0 H4'.8 H5".8 22 2.728 3.836 1 T 2.438e+05 0.00e+00 a 0 H5".8 H4'.8 23 3.834 3.835 1 T 9.167e+05 0.00e+00 a 0 H4'.8 H4'.8 24 5.675 3.795 1 T 8.420e+04 0.00e+00 a 0 H1'.6 H2'.6 25 4.562 3.795 1 T 1.370e+05 0.00e+00 a 0 H3'.6 H2'.6 26 3.794 4.564 1 T 1.178e+05 0.00e+00 a 0 H2'.6 H3'.6 27 3.796 5.677 1 T 1.319e+05 0.00e+00 a 0 H2'.6 H1'.6 28 3.796 3.796 1 T 7.765e+05 0.00e+00 a 0 H2'.6 H2'.6 29 5.677 5.679 1 T 2.298e+06 0.00e+00 a 0 H1'.6 H1'.6 30 4.561 4.562 1 T 2.758e+06 0.00e+00 a 0 H3'.6 H3'.6 31 3.834 3.632 1 T 1.497e+05 0.00e+00 a 0 H4'.8 H5'.8 32 3.630 3.835 1 T 3.005e+05 0.00e+00 a 0 H5'.8 H4'.8 33 4.507 3.633 1 T 7.066e+04 0.00e+00 a 0 H3'.8 H5'.8 34 3.631 4.510 1 T 1.506e+05 0.00e+00 a 0 H5'.8 H3'.8 36 4.510 4.510 1 T 2.869e+06 0.00e+00 a 0 H3'.8 H3'.8 37 3.835 4.509 1 T 1.426e+05 0.00e+00 a 0 H4'.8 H3'.8 38 4.509 3.835 1 T 1.120e+05 0.00e+00 a 0 H3'.8 H4'.8 39 4.126 5.990 1 T 7.808e+04 0.00e+00 a 0 H2'.8 H1'.8 40 5.989 4.125 1 T 4.921e+04 0.00e+00 a 0 H1'.8 H2'.8 41 6.142 7.725 1 T 1.613e+05 0.00e+00 a 0 H5.8 H6.8 42 7.724 6.143 1 T 1.684e+05 0.00e+00 a 0 H6.8 H5.8 46 7.721 7.722 1 T 1.126e+06 0.00e+00 a 0 H6.8 H6.8 47 7.726 5.991 1 T 3.740e+04 0.00e+00 a 0 H6.8 H1'.8 48 5.991 7.725 1 T 2.661e+04 0.00e+00 a 0 H1'.8 H6.8 49 5.991 5.991 1 T 2.193e+06 0.00e+00 a 0 H1'.8 H1'.8 51 4.123 4.124 1 T 9.920e+05 0.00e+00 a 0 H2'.8 H2'.8 52 3.832 5.991 1 T 4.930e+04 0.00e+00 a 0 H4'.8 H1'.8 53 5.990 3.835 1 T 3.568e+04 0.00e+00 a 0 H1'.8 H4'.8 56 7.311 5.373 1 T 2.677e+04 0.00e+00 a 0 H6.5 H1'.5 57 5.369 7.310 1 T 1.945e+04 0.00e+00 a 0 H1'.5 H6.5 58 7.309 7.310 1 T 6.081e+05 0.00e+00 a 0 H6.5 H6.5 59 5.236 7.310 1 T 1.188e+05 0.00e+00 a 0 H5.5 H6.5 60 7.308 5.238 1 T 1.416e+05 0.00e+00 a 0 H6.5 H5.5 61 5.235 5.237 1 T 9.396e+05 0.00e+00 a 0 H5.5 H5.5 66 4.389 5.373 1 T 1.444e+05 0.00e+00 a 0 H2'.5 H1'.5 67 5.371 4.387 1 T 8.991e+04 0.00e+00 a 0 H1'.5 H2'.5 69 5.372 5.373 1 T 1.173e+06 0.00e+00 a 0 H1'.5 H1'.5 71 4.387 4.387 1 T 1.393e+06 0.00e+00 a 0 H2'.5 H2'.5 72 5.371 4.441 1 T 1.786e+04 0.00e+00 a 0 H1'.5 H4'.5 73 4.441 5.374 1 T 8.668e+04 0.00e+00 a 0 H4'.5 H1'.5 74 4.441 4.441 1 T 3.115e+06 0.00e+00 a 0 H4'.5 H4'.5 75 5.368 4.171 1 T 1.275e+04 0.00e+00 a 0 H1'.5 H3'.5 76 4.170 5.373 1 T 3.699e+04 0.00e+00 a 0 H3'.5 H1'.5 77 4.170 4.170 1 T 1.297e+06 0.00e+00 a 0 H3'.5 H3'.5 79 4.387 4.172 1 T 1.469e+05 0.00e+00 a 0 H2'.5 H3'.5 80 4.171 4.387 1 T 1.922e+05 0.00e+00 a 0 H3'.5 H2'.5 81 4.440 4.170 1 T 1.406e+05 0.00e+00 a 0 H4'.5 H3'.5 82 4.170 4.441 1 T 2.952e+05 0.00e+00 a 0 H3'.5 H4'.5 83 7.700 5.554 1 T 2.156e+05 0.00e+00 a 0 H6.14 H5.14 84 5.550 7.700 1 T 1.689e+05 0.00e+00 a 0 H5.14 H6.14 85 7.700 7.700 1 T 1.066e+06 0.00e+00 a 0 H6.14 H6.14 86 5.554 5.554 1 T 1.797e+06 0.00e+00 a 0 H5.14 H5.14 87 7.698 5.775 1 T 3.184e+04 0.00e+00 a 0 H6.14 H1'.14 88 5.773 7.699 1 T 2.288e+04 0.00e+00 a 0 H1'.14 H6.14 89 5.773 5.775 1 T 1.661e+06 0.00e+00 a 0 H1'.14 H1'.14 90 4.036 5.775 1 T 1.693e+05 0.00e+00 a 0 H2'.14 H1'.14 91 5.775 4.038 1 T 1.126e+05 0.00e+00 a 0 H1'.14 H2'.14 92 5.773 4.191 1 T 4.089e+04 0.00e+00 a 0 H1'.14 H3'.14 93 4.038 4.038 1 T 2.387e+06 0.00e+00 a 0 H2'.14 H2'.14 94 4.189 5.775 1 T 9.382e+04 0.00e+00 a 0 H3'.14 H1'.14 96 4.191 4.191 1 T 2.437e+06 0.00e+00 a 0 H3'.14 H3'.14 98 5.776 4.503 1 T 4.109e+03 0.00e+00 a 0 H1'.14 H5'.14 99 4.500 5.773 1 T 1.469e+04 0.00e+00 a 0 H5'.14 H1'.14 100 4.500 4.500 1 T 1.150e+06 0.00e+00 a 0 H5'.14 H5'.14 101 8.356 8.358 1 T 1.277e+06 0.00e+00 a 0 H8.10 H8.10 102 5.670 8.358 1 T 3.703e+04 0.00e+00 a 0 H3'.9 H8.10 103 8.357 5.673 1 T 2.687e+04 0.00e+00 a 0 H8.10 H3'.9 104 8.356 4.459 1 T 3.949e+04 0.00e+00 a 0 H8.10 H1'.10 105 8.356 4.298 1 T 8.908e+04 0.00e+00 a 0 H8.10 H3'.10 106 4.297 8.358 1 T 1.718e+05 0.00e+00 a 0 H3'.10 H8.10 107 4.460 8.358 1 T 7.545e+04 0.00e+00 a 0 H1'.10 H8.10 108 4.460 4.460 1 T 3.117e+06 0.00e+00 a 0 H1'.10 H1'.10 109 4.297 4.297 1 T 1.034e+06 0.00e+00 a 0 H3'.10 H3'.10 110 7.892 7.893 1 T 1.536e+06 0.00e+00 a 0 H8.9 H8.9 112 8.356 4.536 1 T 9.337e+04 0.00e+00 a 0 H8.10 H5".10 113 4.534 8.358 1 T 1.952e+05 0.00e+00 a 0 H5".10 H8.10 114 4.536 4.536 1 T 1.837e+06 0.00e+00 a 0 H5".10 H5".10 115 8.357 4.417 1 T 1.527e+04 0.00e+00 a 0 H8.10 H4'.10 116 4.417 8.358 1 T 5.017e+04 0.00e+00 a 0 H4'.10 H8.10 117 4.417 4.417 1 T 1.825e+06 0.00e+00 a 0 H4'.10 H4'.10 119 5.994 7.893 1 T 3.147e+05 0.00e+00 a 0 H1'.9 H8.9 120 7.892 5.997 1 T 3.447e+05 0.00e+00 a 0 H8.9 H1'.9 121 5.997 5.997 1 T 2.600e+06 0.00e+00 a 0 H1'.9 H1'.9 122 7.891 2.730 1 T 6.466e+03 0.00e+00 a 0 H8.9 H5".8 123 7.889 3.633 1 T 4.602e+03 0.00e+00 a 0 H8.9 H5'.8 124 3.630 7.893 1 T 1.164e+04 0.00e+00 a 0 H5'.8 H8.9 125 2.729 7.893 1 T 1.376e+04 0.00e+00 a 0 H5".8 H8.9 126 7.892 3.836 1 T 4.974e+03 0.00e+00 a 0 H8.9 H4'.8 127 3.833 7.893 1 T 6.870e+03 0.00e+00 a 0 H4'.8 H8.9 128 7.892 4.846 1 T 8.162e+03 0.00e+00 a 0 H8.9 H2'.9 129 4.848 7.895 1 T 3.599e+03 0.00e+00 a 0 H2'.9 H8.9 130 5.672 4.846 1 T 3.826e+04 0.00e+00 a 0 H3'.9 H2'.9 131 4.842 5.676 1 T 1.795e+04 0.00e+00 a 0 H2'.9 H3'.9 132 5.672 5.672 1 T 2.136e+06 0.00e+00 a 0 H3'.9 H3'.9 134 5.670 7.894 1 T 9.529e+03 0.00e+00 a 0 H3'.9 H8.9 135 7.893 5.671 1 T 4.443e+03 0.00e+00 a 0 H8.9 H3'.9 137 5.672 5.997 1 T 4.842e+04 0.00e+00 a 0 H3'.9 H1'.9 138 5.997 5.673 1 T 1.197e+04 0.00e+00 a 0 H1'.9 H3'.9 139 8.356 5.180 1 T 6.017e+03 0.00e+00 a 0 H8.10 H5.11 140 8.356 4.846 1 T 3.841e+03 0.00e+00 a 0 H8.10 H2'.9 141 5.178 7.825 1 T 1.246e+05 0.00e+00 a 0 H5.11 H6.11 142 7.825 5.181 1 T 1.469e+05 0.00e+00 a 0 H6.11 H5.11 143 7.825 7.825 1 T 6.441e+05 0.00e+00 a 0 H6.11 H6.11 144 5.178 5.180 1 T 9.195e+05 0.00e+00 a 0 H5.11 H5.11 145 5.179 8.358 1 T 4.857e+03 0.00e+00 a 0 H5.11 H8.10 146 8.355 7.825 1 T 3.761e+03 0.00e+00 a 0 H8.10 H6.11 147 7.827 8.357 1 T 8.353e+03 0.00e+00 a 0 H6.11 H8.10 148 5.885 8.050 1 T 1.562e+05 0.00e+00 a 0 H5.7 H6.7 149 8.049 8.050 1 T 9.395e+05 0.00e+00 a 0 H6.7 H6.7 150 8.049 5.888 1 T 1.668e+05 0.00e+00 a 0 H6.7 H5.7 151 5.885 5.887 1 T 1.288e+06 0.00e+00 a 0 H5.7 H5.7 152 8.050 6.129 1 T 2.675e+04 0.00e+00 a 0 H6.7 H1'.7 153 6.129 8.050 1 T 2.688e+04 0.00e+00 a 0 H1'.7 H6.7 154 4.684 8.050 1 T 1.133e+05 0.00e+00 a 0 H2'.7 H6.7 155 8.051 4.685 1 T 1.425e+05 0.00e+00 a 0 H6.7 H2'.7 156 6.129 6.129 1 T 1.363e+06 0.00e+00 a 0 H1'.7 H1'.7 157 4.684 4.684 1 T 6.178e+05 0.00e+00 a 0 H2'.7 H2'.7 159 8.049 5.674 1 T 3.492e+03 0.00e+00 a 0 H6.7 H1'.6 161 5.674 8.050 1 T 5.378e+03 0.00e+00 a 0 H1'.6 H6.7 162 8.050 4.381 1 T 1.548e+04 0.00e+00 a 0 H6.7 H3'.7 163 8.049 4.262 1 T 1.139e+04 0.00e+00 a 0 H6.7 H5'.7 164 8.048 3.796 1 T 1.037e+04 0.00e+00 a 0 H6.7 H2'.6 165 3.795 8.050 1 T 1.006e+04 0.00e+00 a 0 H2'.6 H6.7 166 4.262 8.050 1 T 2.520e+04 0.00e+00 a 0 H5'.7 H6.7 167 4.262 4.262 1 T 6.120e+05 0.00e+00 a 0 H5'.7 H5'.7 168 4.380 8.050 1 T 2.056e+04 0.00e+00 a 0 H3'.7 H6.7 169 4.381 4.381 1 T 1.467e+06 0.00e+00 a 0 H3'.7 H3'.7 170 6.133 4.687 1 T 3.489e+04 0.00e+00 a 0 H1'.7 H2'.7 171 4.683 6.130 1 T 3.411e+04 0.00e+00 a 0 H2'.7 H1'.7 172 6.133 4.509 1 T 5.467e+04 0.00e+00 a 0 H1'.7 H4'.7 173 4.509 6.134 1 T 5.322e+04 0.00e+00 a 0 H4'.7 H1'.7 174 4.509 4.509 1 T 2.869e+06 0.00e+00 a 0 H4'.7 H4'.7 175 4.846 4.846 1 T 2.560e+05 0.00e+00 a 0 H2'.9 H2'.9 176 8.082 8.083 1 T 2.243e+06 0.00e+00 a 0 H8.4 H8.4 177 5.347 7.739 1 T 1.147e+05 0.00e+00 a 0 H5.3 H6.3 178 7.739 7.739 1 T 7.151e+05 0.00e+00 a 0 H6.3 H6.3 179 7.739 5.350 1 T 1.304e+05 0.00e+00 a 0 H6.3 H5.3 180 5.350 5.350 1 T 8.749e+05 0.00e+00 a 0 H5.3 H5.3 181 5.562 7.739 1 T 1.364e+04 0.00e+00 a 0 H1'.3 H6.3 182 7.740 5.562 1 T 6.202e+04 0.00e+00 a 0 H6.3 H1'.3 183 5.562 5.562 1 T 2.018e+06 0.00e+00 a 0 H1'.3 H1'.3 184 8.084 7.311 1 T 5.058e+03 0.00e+00 a 0 H8.4 H6.5 185 7.312 8.086 1 T 1.191e+04 0.00e+00 a 0 H6.5 H8.4 186 8.083 7.740 1 T 1.066e+04 0.00e+00 a 0 H8.4 H6.3 188 8.085 6.004 1 T 1.598e+04 0.00e+00 a 0 H8.4 H1'.4 189 6.002 8.087 1 T 1.544e+04 0.00e+00 a 0 H1'.4 H8.4 191 6.003 4.650 1 T 6.494e+04 0.00e+00 a 0 H1'.4 H2'.4 192 4.648 6.004 1 T 8.909e+04 0.00e+00 a 0 H2'.4 H1'.4 193 6.002 4.670 1 T 9.012e+03 0.00e+00 a 0 H1'.4 H3'.4 194 4.670 6.002 1 T 7.217e+04 0.00e+00 a 0 H3'.4 H1'.4 195 5.681 7.780 1 T 1.417e+05 0.00e+00 a 0 H5.6 H6.6 196 7.777 5.682 1 T 1.667e+05 0.00e+00 a 0 H6.6 H5.6 197 7.779 7.779 1 T 6.599e+05 0.00e+00 a 0 H6.6 H6.6 198 5.681 5.681 1 T 2.298e+06 0.00e+00 a 0 H5.6 H5.6 199 7.313 7.780 1 T 1.060e+04 0.00e+00 a 0 H6.5 H6.6 200 7.778 7.311 1 T 8.643e+03 0.00e+00 a 0 H6.6 H6.5 201 7.449 7.451 1 T 1.055e+06 0.00e+00 a 0 H2.4 H2.4 202 5.304 7.712 1 T 1.259e+05 0.00e+00 a 0 H5.13 H6.13 203 7.710 5.307 1 T 1.533e+05 0.00e+00 a 0 H6.13 H5.13 204 7.710 7.710 1 T 1.054e+06 0.00e+00 a 0 H6.13 H6.13 205 5.305 5.307 1 T 9.607e+05 0.00e+00 a 0 H5.13 H5.13 206 7.638 7.639 1 T 9.463e+05 0.00e+00 a 0 H8.2 H8.2 207 7.311 6.004 1 T 1.207e+04 0.00e+00 a 0 H6.5 H1'.4 208 6.002 7.310 1 T 7.722e+03 0.00e+00 a 0 H1'.4 H6.5 209 5.683 7.310 1 T 1.019e+04 0.00e+00 a 0 H5.6 H6.5 210 7.309 5.683 1 T 1.112e+04 0.00e+00 a 0 H6.5 H5.6 211 4.651 7.310 1 T 1.032e+05 0.00e+00 a 0 H2'.4 H6.5 212 4.651 4.651 1 T 9.024e+05 0.00e+00 a 0 H2'.4 H2'.4 213 7.309 4.650 1 T 1.275e+05 0.00e+00 a 0 H6.5 H2'.4 214 7.309 4.671 1 T 2.356e+04 0.00e+00 a 0 H6.5 H3'.4 215 4.670 7.310 1 T 8.785e+04 0.00e+00 a 0 H3'.4 H6.5 216 4.670 4.670 1 T 3.142e+05 0.00e+00 a 0 H3'.4 H3'.4 217 4.170 7.310 1 T 1.125e+05 0.00e+00 a 0 H3'.5 H6.5 218 7.309 4.173 1 T 7.143e+04 0.00e+00 a 0 H6.5 H3'.5 219 7.311 4.472 1 T 1.782e+04 0.00e+00 a 0 H6.5 H5'.5 220 7.310 4.439 1 T 1.033e+04 0.00e+00 a 0 H6.5 H4'.5 221 7.309 4.387 1 T 2.063e+04 0.00e+00 a 0 H6.5 H2'.5 222 4.387 7.310 1 T 3.104e+04 0.00e+00 a 0 H2'.5 H6.5 223 4.440 7.309 1 T 3.932e+04 0.00e+00 a 0 H4'.5 H6.5 224 7.310 4.053 1 T 2.586e+04 0.00e+00 a 0 H6.5 H5".5 225 4.053 4.053 1 T 2.141e+06 0.00e+00 a 0 H5".5 H5".5 226 4.054 7.310 1 T 5.280e+04 0.00e+00 a 0 H5".5 H6.5 227 4.472 4.472 1 T 1.700e+06 0.00e+00 a 0 H5'.5 H5'.5 228 4.053 4.470 1 T 4.065e+05 0.00e+00 a 0 H5".5 H5'.5 229 4.473 4.054 1 T 7.696e+05 0.00e+00 a 0 H5'.5 H5".5 230 4.472 7.311 1 T 4.469e+04 0.00e+00 a 0 H5'.5 H6.5 232 7.638 4.948 1 T 1.131e+05 0.00e+00 a 0 H8.2 H2'.1 233 8.079 4.948 1 T 2.977e+04 0.00e+00 a 0 H8.1 H2'.1 234 8.078 7.640 1 T 7.983e+03 0.00e+00 a 0 H8.1 H8.2 235 5.804 4.948 1 T 6.533e+04 0.00e+00 a 0 H1'.1 H2'.1 236 4.946 5.806 1 T 5.722e+04 0.00e+00 a 0 H2'.1 H1'.1 237 5.804 5.806 1 T 1.259e+06 0.00e+00 a 0 H1'.1 H1'.1 238 4.946 4.948 1 T 3.459e+05 0.00e+00 a 0 H2'.1 H2'.1 239 4.418 4.947 1 T 2.182e+04 0.00e+00 a 0 H4'.1 H2'.1 240 4.416 5.806 1 T 4.574e+04 0.00e+00 a 0 H4'.1 H1'.1 241 4.423 4.846 1 T 5.638e+04 0.00e+00 a 0 H4'.10 H2'.9 242 4.844 4.415 1 T 6.412e+03 0.00e+00 a 0 H2'.9 H4'.10 243 4.640 4.948 1 T 8.979e+04 0.00e+00 a 0 H3'.1 H2'.1 244 4.946 4.645 1 T 4.412e+04 0.00e+00 a 0 H2'.1 H3'.1 245 5.868 7.451 1 T 2.721e+04 0.00e+00 a 0 H1'.12 H2.4 246 7.448 5.871 1 T 2.067e+04 0.00e+00 a 0 H2.4 H1'.12 247 5.871 5.871 1 T 1.351e+06 0.00e+00 a 0 H1'.12 H1'.12 248 5.868 7.809 1 T 1.926e+04 0.00e+00 a 0 H1'.12 H8.12 249 7.809 5.871 1 T 2.202e+04 0.00e+00 a 0 H8.12 H1'.12 250 7.809 7.811 1 T 8.763e+05 0.00e+00 a 0 H8.12 H8.12 252 7.809 4.692 1 T 1.400e+05 0.00e+00 a 0 H8.12 H2'.11 253 5.583 4.692 1 T 5.645e+04 0.00e+00 a 0 H1'.11 H2'.11 255 4.692 7.809 1 T 1.093e+05 0.00e+00 a 0 H2'.11 H8.12 256 4.692 4.692 1 T 6.591e+05 0.00e+00 a 0 H2'.11 H2'.11 257 4.689 5.585 1 T 5.272e+04 0.00e+00 a 0 H2'.11 H1'.11 258 5.582 5.583 1 T 9.195e+05 0.00e+00 a 0 H1'.11 H1'.11 259 5.584 7.823 1 T 1.422e+04 0.00e+00 a 0 H1'.11 H6.11 262 7.825 5.584 1 T 3.067e+04 0.00e+00 a 0 H6.11 H1'.11 265 2.728 5.994 1 T 1.690e+04 0.00e+00 a 0 H5".8 H1'.8 266 5.991 2.730 1 T 6.612e+03 0.00e+00 a 0 H1'.8 H5".8 267 2.727 6.139 1 T 6.629e+03 0.00e+00 a 0 H5".8 H5.8 268 6.136 2.728 1 T 4.561e+03 0.00e+00 a 0 H5.8 H5".8 269 7.724 2.730 1 T 1.939e+04 0.00e+00 a 0 H6.8 H5".8 270 2.728 7.725 1 T 3.272e+04 0.00e+00 a 0 H5".8 H6.8 271 4.506 2.730 1 T 3.986e+04 0.00e+00 a 0 H3'.8 H5".8 272 2.728 4.510 1 T 7.829e+04 0.00e+00 a 0 H5".8 H3'.8 273 2.727 4.445 1 T 2.872e+04 0.00e+00 a 0 H5".8 H5'.9 274 4.445 2.728 1 T 2.060e+04 0.00e+00 a 0 H5'.9 H5".8 275 4.445 4.445 1 T 3.161e+06 0.00e+00 a 0 H5'.9 H5'.9 276 5.993 4.445 1 T 4.080e+04 0.00e+00 a 0 H1'.9 H4'.9 277 4.445 5.996 1 T 8.590e+04 0.00e+00 a 0 H4'.9 H1'.9 278 4.844 5.997 1 T 1.603e+04 0.00e+00 a 0 H2'.9 H1'.9 279 5.994 4.845 1 T 2.564e+04 0.00e+00 a 0 H1'.9 H2'.9 280 5.804 8.081 1 T 2.677e+04 0.00e+00 a 0 H1'.1 H8.1 281 8.079 5.806 1 T 3.317e+04 0.00e+00 a 0 H8.1 H1'.1 282 7.448 5.373 1 T 3.422e+04 0.00e+00 a 0 H2.4 H1'.5 283 5.371 7.451 1 T 4.189e+04 0.00e+00 a 0 H1'.5 H2.4 284 5.560 8.087 1 T 1.454e+04 0.00e+00 a 0 H1'.3 H8.4 285 8.085 5.561 1 T 1.673e+04 0.00e+00 a 0 H8.4 H1'.3 286 5.558 4.564 1 T 9.159e+04 0.00e+00 a 0 H1'.3 H2'.3 287 8.085 4.600 1 T 3.153e+04 0.00e+00 a 0 H8.4 H5'.4 288 4.601 8.086 1 T 1.406e+05 0.00e+00 a 0 H5'.4 H8.4 289 4.599 4.603 1 T 1.223e+06 0.00e+00 a 0 H5'.4 H5'.4 290 8.086 4.185 1 T 2.119e+04 0.00e+00 a 0 H8.4 H5".4 291 4.185 4.185 1 T 2.241e+06 0.00e+00 a 0 H5".4 H5".4 292 4.182 8.087 1 T 4.269e+04 0.00e+00 a 0 H5".4 H8.4 293 4.185 4.601 1 T 2.460e+05 0.00e+00 a 0 H5".4 H5'.4 294 4.600 4.186 1 T 2.468e+05 0.00e+00 a 0 H5'.4 H5".4 295 8.085 4.564 1 T 1.677e+05 0.00e+00 a 0 H8.4 H2'.3 296 4.564 8.086 1 T 2.217e+05 0.00e+00 a 0 H2'.3 H8.4 297 4.564 4.564 1 T 2.758e+06 0.00e+00 a 0 H2'.3 H2'.3 298 4.565 5.561 1 T 1.294e+05 0.00e+00 a 0 H2'.3 H1'.3 299 6.142 4.565 1 T 1.812e+04 0.00e+00 a 0 H5.8 H3'.6 300 4.565 6.142 1 T 2.653e+04 0.00e+00 a 0 H3'.6 H5.8 302 8.086 5.238 1 T 7.753e+03 0.00e+00 a 0 H8.4 H5.5 303 5.681 5.238 1 T 1.942e+04 0.00e+00 a 0 H5.6 H5.5 304 5.237 5.681 1 T 3.484e+04 0.00e+00 a 0 H5.5 H5.6 305 5.237 8.087 1 T 7.940e+03 0.00e+00 a 0 H5.5 H8.4 306 4.946 8.082 1 T 1.862e+04 0.00e+00 a 0 H2'.1 H8.1 307 8.083 4.651 1 T 4.766e+04 0.00e+00 a 0 H8.4 H2'.4 308 4.650 8.085 1 T 9.598e+04 0.00e+00 a 0 H2'.4 H8.4 309 8.082 4.670 1 T 4.290e+04 0.00e+00 a 0 H8.4 H3'.4 311 8.082 4.535 1 T 9.568e+03 0.00e+00 a 0 H8.4 H4'.4 312 6.002 4.534 1 T 1.452e+04 0.00e+00 a 0 H1'.4 H4'.4 313 4.539 6.003 1 T 5.969e+04 0.00e+00 a 0 H4'.4 H1'.4 314 4.534 4.534 1 T 1.837e+06 0.00e+00 a 0 H4'.4 H4'.4 317 8.050 4.509 1 T 1.160e+04 0.00e+00 a 0 H6.7 H4'.7 319 4.509 8.050 1 T 2.058e+04 0.00e+00 a 0 H4'.7 H6.7 321 8.054 4.054 1 T 2.561e+04 0.00e+00 a 0 H6.7 H5".7 322 4.054 4.054 1 T 2.141e+06 0.00e+00 a 0 H5".7 H5".7 323 4.054 8.050 1 T 4.350e+04 0.00e+00 a 0 H5".7 H6.7 326 6.141 4.053 1 T 1.237e+05 0.00e+00 a 0 H5.8 H5".7 328 4.057 6.143 1 T 2.190e+05 0.00e+00 a 0 H5".7 H5.8 329 6.141 4.125 1 T 2.186e+04 0.00e+00 a 0 H5.8 H2'.8 330 4.125 6.141 1 T 4.475e+04 0.00e+00 a 0 H2'.8 H5.8 331 6.140 4.263 1 T 3.932e+04 0.00e+00 a 0 H5.8 H5'.7 332 4.261 6.142 1 T 6.898e+04 0.00e+00 a 0 H5'.7 H5.8 334 6.142 6.142 1 T 1.435e+06 0.00e+00 a 0 H5.8 H5.8 335 3.794 6.143 1 T 9.352e+04 0.00e+00 a 0 H2'.6 H5.8 336 6.142 3.795 1 T 1.332e+05 0.00e+00 a 0 H5.8 H2'.6 337 8.080 3.971 1 T 3.672e+04 0.00e+00 a 0 H8.1 H5".1 338 7.824 4.457 1 T 1.809e+05 0.00e+00 a 0 H6.11 H2'.10 339 4.454 7.826 1 T 1.957e+05 0.00e+00 a 0 H2'.10 H6.11 341 7.825 4.294 1 T 3.644e+04 0.00e+00 a 0 H6.11 H3'.10 342 4.294 7.825 1 T 6.218e+04 0.00e+00 a 0 H3'.10 H6.11 348 7.825 4.608 1 T 8.571e+04 0.00e+00 a 0 H6.11 H3'.11 349 4.608 7.825 1 T 7.083e+04 0.00e+00 a 0 H3'.11 H6.11 350 7.825 4.692 1 T 9.598e+04 0.00e+00 a 0 H6.11 H2'.11 351 4.692 7.825 1 T 8.777e+03 0.00e+00 a 0 H2'.11 H6.11 352 4.167 7.810 1 T 4.346e+04 0.00e+00 a 0 H5".12 H8.12 353 7.810 4.167 1 T 3.603e+04 0.00e+00 a 0 H8.12 H5".12 354 4.166 4.167 1 T 1.085e+06 0.00e+00 a 0 H5".12 H5".12 357 7.809 4.608 1 T 9.526e+04 0.00e+00 a 0 H8.12 H3'.11 358 4.608 7.809 1 T 9.612e+04 0.00e+00 a 0 H3'.11 H8.12 359 7.778 4.387 1 T 1.408e+05 0.00e+00 a 0 H6.6 H2'.5 360 4.385 7.779 1 T 1.434e+05 0.00e+00 a 0 H2'.5 H6.6 361 7.778 4.170 1 T 5.401e+04 0.00e+00 a 0 H6.6 H3'.5 362 4.169 7.780 1 T 6.450e+04 0.00e+00 a 0 H3'.5 H6.6 363 4.559 7.780 1 T 1.091e+05 0.00e+00 a 0 H3'.6 H6.6 364 7.779 4.558 1 T 1.244e+05 0.00e+00 a 0 H6.6 H3'.6 365 3.794 7.779 1 T 2.355e+04 0.00e+00 a 0 H2'.6 H6.6 366 7.779 3.794 1 T 2.943e+04 0.00e+00 a 0 H6.6 H2'.6 373 5.926 4.571 1 T 8.338e+04 0.00e+00 a 0 H1'.2 H2'.2 374 4.571 4.572 1 T 1.507e+06 0.00e+00 a 0 H2'.2 H2'.2 375 4.568 5.931 1 T 1.231e+05 0.00e+00 a 0 H2'.2 H1'.2 377 5.929 5.931 1 T 1.182e+06 0.00e+00 a 0 H1'.2 H1'.2 379 4.571 7.740 1 T 1.689e+05 0.00e+00 a 0 H2'.2 H6.3 380 7.744 4.605 1 T 8.333e+04 0.00e+00 a 0 H6.3 H3'.3 381 5.870 7.713 1 T 1.442e+04 0.00e+00 a 0 H1'.12 H6.13 382 7.712 5.871 1 T 2.050e+04 0.00e+00 a 0 H6.13 H1'.12 383 7.705 5.515 1 T 4.561e+04 0.00e+00 a 0 H6.13 H1'.13 384 7.707 4.429 1 T 2.916e+04 0.00e+00 a 0 H6.13 H5'.13 385 7.708 4.461 1 T 1.252e+05 0.00e+00 a 0 H6.13 H3'.13 386 7.700 4.280 1 T 2.427e+05 0.00e+00 a 0 H6.14 H2'.13 387 7.698 4.195 1 T 1.329e+05 0.00e+00 a 0 H6.14 H3'.14 388 5.518 4.280 1 T 1.121e+05 0.00e+00 a 0 H1'.13 H2'.13 389 5.513 5.515 1 T 1.340e+06 0.00e+00 a 0 H1'.13 H1'.13 390 4.278 5.515 1 T 1.536e+05 0.00e+00 a 0 H2'.13 H1'.13 392 4.280 4.280 1 T 1.368e+06 0.00e+00 a 0 H2'.13 H2'.13 393 4.277 7.700 1 T 2.023e+05 0.00e+00 a 0 H2'.13 H6.14 394 5.515 7.705 1 T 7.646e+04 0.00e+00 a 0 H1'.13 H6.13 396 5.518 4.461 1 T 2.211e+04 0.00e+00 a 0 H1'.13 H3'.13 397 4.461 5.515 1 T 6.331e+04 0.00e+00 a 0 H3'.13 H1'.13 398 4.461 4.461 1 T 3.117e+06 0.00e+00 a 0 H3'.13 H3'.13 399 5.773 4.279 1 T 8.651e+03 0.00e+00 a 0 H1'.14 H2'.13 400 4.279 5.773 1 T 1.928e+04 0.00e+00 a 0 H2'.13 H1'.14 402 7.446 6.004 1 T 4.778e+03 0.00e+00 a 0 H2.4 H1'.4 403 6.000 7.452 1 T 5.328e+03 0.00e+00 a 0 H1'.4 H2.4 404 7.639 5.931 1 T 2.289e+04 0.00e+00 a 0 H8.2 H1'.2 405 7.737 5.931 1 T 1.608e+04 0.00e+00 a 0 H6.3 H1'.2 407 5.931 7.737 1 T 1.122e+04 0.00e+00 a 0 H1'.2 H6.3 409 7.638 5.806 1 T 2.043e+04 0.00e+00 a 0 H8.2 H1'.1 410 7.642 4.644 1 T 3.353e+04 0.00e+00 a 0 H8.2 H3'.1 414 4.237 5.931 1 T 9.005e+03 0.00e+00 a 0 H5".2 H1'.2 415 4.945 5.931 1 T 9.084e+03 0.00e+00 a 0 H2'.1 H1'.2 416 4.946 7.639 1 T 9.873e+04 0.00e+00 a 0 H2'.1 H8.2 417 5.804 7.639 1 T 2.277e+04 0.00e+00 a 0 H1'.1 H8.2 418 5.928 7.639 1 T 1.821e+04 0.00e+00 a 0 H1'.2 H8.2 420 5.885 4.688 1 T 2.486e+04 0.00e+00 a 0 H5.7 H2'.7 421 4.689 5.885 1 T 1.423e+04 0.00e+00 a 0 H2'.7 H5.7 422 4.380 5.887 1 T 4.775e+04 0.00e+00 a 0 H4'.6 H5.7 423 5.885 4.381 1 T 3.692e+04 0.00e+00 a 0 H5.7 H4'.6 424 5.931 4.238 1 T 2.181e+03 0.00e+00 a 0 H1'.2 H5".2 426 3.794 5.886 1 T 2.812e+03 0.00e+00 a 0 H2'.6 H5.7 427 4.050 2.729 1 T 1.961e+04 0.00e+00 a 0 H5".7 H5".8 428 2.727 4.049 1 T 3.404e+04 0.00e+00 a 0 H5".8 H5".7 430 4.124 2.729 1 T 1.373e+04 0.00e+00 a 0 H2'.8 H5".8 431 2.728 4.125 1 T 2.342e+04 0.00e+00 a 0 H5".8 H2'.8 433 2.726 4.223 1 T 6.627e+03 0.00e+00 a 0 H5".8 H5".9 434 4.223 2.729 1 T 3.395e+03 0.00e+00 a 0 H5".9 H5".8 435 4.223 4.223 1 T 6.629e+05 0.00e+00 a 0 H5".9 H5".9 436 2.727 4.685 1 T 5.795e+03 0.00e+00 a 0 H5".8 H2'.7 437 4.684 2.730 1 T 5.657e+02 0.00e+00 a 0 H2'.7 H5".8 438 4.453 5.180 1 T 3.987e+04 0.00e+00 a 0 H2'.10 H5.11 439 4.293 5.180 1 T 3.857e+04 0.00e+00 a 0 H3'.10 H5.11 440 5.179 4.458 1 T 2.268e+04 0.00e+00 a 0 H5.11 H2'.10 441 5.179 4.293 1 T 1.564e+04 0.00e+00 a 0 H5.11 H3'.10 442 4.654 5.237 1 T 2.745e+04 0.00e+00 a 0 H2'.4 H5.5 443 5.237 4.651 1 T 1.893e+04 0.00e+00 a 0 H5.5 H2'.4 444 4.942 4.414 1 T 1.075e+03 0.00e+00 a 0 H2'.1 H4'.1 448 5.548 5.303 1 T 1.845e+04 0.00e+00 a 0 H5.14 H5.13 450 8.079 8.079 1 T 1.475e+06 0.00e+00 a 0 H8.1 H8.1 452 4.417 3.971 1 T 1.021e+05 0.00e+00 a 0 H4'.1 H5".1 453 4.642 3.970 1 T 2.321e+04 0.00e+00 a 0 H3'.1 H5".1 454 3.970 4.947 1 T 1.859e+04 0.00e+00 a 0 H5".1 H2'.1 455 4.947 3.965 1 T 1.105e+03 0.00e+00 a 0 H2'.1 H5".1 456 3.971 3.972 1 T 8.432e+05 0.00e+00 a 0 H5".1 H5".1 457 5.804 3.970 1 T 1.969e+03 0.00e+00 a 0 H1'.1 H5".1 458 3.970 5.806 1 T 1.726e+04 0.00e+00 a 0 H5".1 H1'.1 459 3.970 8.082 1 T 1.191e+05 0.00e+00 a 0 H5".1 H8.1 460 3.974 4.420 1 T 2.313e+05 0.00e+00 a 0 H5".1 H4'.1 461 4.070 3.971 1 T 5.824e+05 0.00e+00 a 0 H5'.1 H5".1 462 3.973 4.070 1 T 7.284e+05 0.00e+00 a 0 H5".1 H5'.1 464 4.608 4.608 1 T 1.166e+06 0.00e+00 a 0 H3'.11 H3'.11 465 5.569 4.607 1 T 2.031e+04 0.00e+00 a 0 H1'.11 H3'.11 467 4.605 4.605 1 T 1.223e+06 0.00e+00 a 0 H4'.2 H4'.2 468 4.604 7.740 1 T 1.640e+05 0.00e+00 a 0 H3'.3 H6.3 469 4.605 5.931 1 T 6.656e+04 0.00e+00 a 0 H4'.2 H1'.2 470 5.931 4.605 1 T 1.875e+03 0.00e+00 a 0 H1'.2 H4'.2 471 7.785 5.374 1 T 1.121e+04 0.00e+00 a 0 H6.6 H1'.5 472 5.376 7.779 1 T 8.545e+03 0.00e+00 a 0 H1'.5 H6.6 473 5.304 7.810 1 T 9.309e+03 0.00e+00 a 0 H5.13 H8.12 474 7.810 5.307 1 T 1.473e+04 0.00e+00 a 0 H8.12 H5.13 475 5.345 7.640 1 T 7.817e+03 0.00e+00 a 0 H5.3 H8.2 476 7.639 5.350 1 T 1.822e+04 0.00e+00 a 0 H8.2 H5.3 477 4.647 7.639 1 T 6.648e+04 0.00e+00 a 0 H3'.1 H8.2 478 4.688 7.639 1 T 4.622e+04 0.00e+00 a 0 H3'.2 H8.2 479 4.235 7.639 1 T 3.909e+04 0.00e+00 a 0 H5".2 H8.2 480 7.637 4.237 1 T 2.006e+04 0.00e+00 a 0 H8.2 H5".2 481 4.641 5.805 1 T 2.359e+04 0.00e+00 a 0 H3'.1 H1'.1 482 5.808 4.645 1 T 1.402e+04 0.00e+00 a 0 H1'.1 H3'.1 483 4.644 4.645 1 T 9.628e+05 0.00e+00 a 0 H3'.1 H3'.1 484 8.081 4.419 1 T 9.463e+03 0.00e+00 a 0 H8.1 H4'.1 485 4.068 8.082 1 T 6.957e+04 0.00e+00 a 0 H5'.1 H8.1 486 5.802 4.419 1 T 1.905e+04 0.00e+00 a 0 H1'.1 H4'.1 487 4.419 8.082 1 T 2.636e+04 0.00e+00 a 0 H4'.1 H8.1 488 4.046 5.806 1 T 2.602e+04 0.00e+00 a 0 H5'.1 H1'.1 490 4.458 7.710 1 T 1.539e+05 0.00e+00 a 0 H3'.13 H6.13 491 7.720 4.509 1 T 6.509e+04 0.00e+00 a 0 H6.8 H4'.7 492 4.509 7.725 1 T 6.872e+04 0.00e+00 a 0 H4'.7 H6.8 493 4.084 7.825 1 T 2.803e+04 0.00e+00 a 0 H5".11 H6.11 495 7.825 4.084 1 T 1.510e+04 0.00e+00 a 0 H6.11 H5".11 496 4.084 4.084 1 T 1.532e+06 0.00e+00 a 0 H5".11 H5".11 497 4.439 7.893 1 T 1.496e+04 0.00e+00 a 0 H4'.9 H8.9 498 4.442 5.674 1 T 2.181e+05 0.00e+00 a 0 H4'.9 H3'.9 499 5.670 4.445 1 T 1.662e+05 0.00e+00 a 0 H3'.9 H4'.9 500 7.893 4.439 1 T 4.030e+03 0.00e+00 a 0 H8.9 H4'.9 501 5.675 4.564 1 T 2.300e+04 0.00e+00 a 0 H5.6 H3'.6 502 5.677 4.385 1 T 4.376e+04 0.00e+00 a 0 H1'.6 H4'.6 503 4.385 5.677 1 T 1.247e+05 0.00e+00 a 0 H4'.6 H1'.6 504 5.670 4.223 1 T 6.411e+04 0.00e+00 a 0 H3'.9 H5".9 505 4.217 5.674 1 T 1.012e+05 0.00e+00 a 0 H5".9 H3'.9 506 4.277 5.554 1 T 3.916e+04 0.00e+00 a 0 H2'.13 H5.14 507 4.193 5.555 1 T 3.489e+04 0.00e+00 a 0 H3'.14 H5.14 508 5.551 4.195 1 T 1.150e+04 0.00e+00 a 0 H5.14 H3'.14 509 5.554 4.280 1 T 5.563e+04 0.00e+00 a 0 H5.14 H2'.13 510 5.682 4.173 1 T 1.967e+04 0.00e+00 a 0 H5.6 H3'.5 511 4.173 5.682 1 T 6.169e+04 0.00e+00 a 0 H3'.5 H5.6 512 4.564 5.680 1 T 5.305e+04 0.00e+00 a 0 H3'.6 H5.6 513 5.671 3.836 1 T 1.941e+04 0.00e+00 a 0 H3'.9 H4'.8 514 3.836 5.671 1 T 3.255e+04 0.00e+00 a 0 H4'.8 H3'.9 515 4.170 5.238 1 T 1.959e+04 0.00e+00 a 0 H3'.5 H5.5 516 5.239 4.172 1 T 6.330e+03 0.00e+00 a 0 H5.5 H3'.5 517 7.724 3.835 1 T 1.342e+04 0.00e+00 a 0 H6.8 H4'.8 518 3.836 7.723 1 T 2.491e+04 0.00e+00 a 0 H4'.8 H6.8 519 7.724 3.796 1 T 3.160e+04 0.00e+00 a 0 H6.8 H2'.6 520 3.796 7.724 1 T 3.024e+04 0.00e+00 a 0 H2'.6 H6.8 521 7.724 3.633 1 T 1.493e+04 0.00e+00 a 0 H6.8 H5'.8 522 3.631 7.725 1 T 2.764e+04 0.00e+00 a 0 H5'.8 H6.8 523 5.992 3.634 1 T 6.977e+03 0.00e+00 a 0 H1'.8 H5'.8 524 3.630 5.993 1 T 1.965e+04 0.00e+00 a 0 H5'.8 H1'.8 525 4.120 3.632 1 T 1.896e+04 0.00e+00 a 0 H2'.8 H5'.8 527 3.630 4.125 1 T 3.821e+04 0.00e+00 a 0 H5'.8 H2'.8 528 4.215 3.632 1 T 5.992e+03 0.00e+00 a 0 H5".9 H5'.8 529 3.631 4.222 1 T 1.328e+04 0.00e+00 a 0 H5'.8 H5".9 530 7.722 4.049 1 T 2.213e+05 0.00e+00 a 0 H6.8 H5".7 532 4.049 7.725 1 T 2.538e+05 0.00e+00 a 0 H5".7 H6.8 533 7.724 4.125 1 T 2.034e+05 0.00e+00 a 0 H6.8 H2'.8 535 4.125 7.725 1 T 2.315e+05 0.00e+00 a 0 H2'.8 H6.8 536 7.724 4.262 1 T 1.015e+04 0.00e+00 a 0 H6.8 H5'.7 537 4.262 7.724 1 T 2.167e+04 0.00e+00 a 0 H5'.7 H6.8 538 4.195 7.699 1 T 2.157e+05 0.00e+00 a 0 H3'.14 H6.14 539 4.220 3.835 1 T 6.561e+04 0.00e+00 a 0 H5".9 H4'.8 540 3.834 4.223 1 T 5.558e+04 0.00e+00 a 0 H4'.8 H5".9 541 3.833 4.445 1 T 1.957e+05 0.00e+00 a 0 H4'.8 H5'.9 542 4.448 3.835 1 T 2.159e+05 0.00e+00 a 0 H5'.9 H4'.8 543 4.444 4.223 1 T 5.790e+05 0.00e+00 a 0 H5'.9 H5".9 544 4.220 4.445 1 T 7.353e+05 0.00e+00 a 0 H5".9 H5'.9 546 4.584 4.237 1 T 2.919e+05 0.00e+00 a 0 H4'.2 H5".2 548 5.871 4.557 1 T 9.417e+04 0.00e+00 a 0 H1'.12 H2'.12 554 7.707 4.638 1 T 3.464e+04 0.00e+00 a 0 H6.13 H3'.12 555 4.638 7.707 1 T 2.891e+04 0.00e+00 a 0 H3'.12 H6.13 556 4.638 4.638 1 T 7.884e+05 0.00e+00 a 0 H3'.12 H3'.12 559 7.808 4.638 1 T 3.681e+04 0.00e+00 a 0 H8.12 H3'.12 560 4.638 7.809 1 T 1.033e+05 0.00e+00 a 0 H3'.12 H8.12 562 4.442 5.586 1 T 5.419e+04 0.00e+00 a 0 H4'.11 H1'.11 563 4.453 4.453 1 T 3.311e+06 0.00e+00 a 0 H2'.10 H2'.10 564 4.442 4.442 1 T 3.161e+06 0.00e+00 a 0 H4'.11 H4'.11 565 5.586 4.442 1 T 3.088e+04 0.00e+00 a 0 H1'.11 H4'.11 566 4.607 5.586 1 T 2.675e+04 0.00e+00 a 0 H3'.11 H1'.11 567 5.918 4.948 1 T 8.128e+03 0.00e+00 a 0 H1'.2 H2'.1 568 5.990 4.511 1 T 1.568e+04 0.00e+00 a 0 H1'.8 H3'.8 569 4.511 5.991 1 T 3.414e+04 0.00e+00 a 0 H3'.8 H1'.8 570 4.166 5.872 1 T 1.259e+04 0.00e+00 a 0 H5".12 H1'.12 571 5.867 4.168 1 T 3.255e+03 0.00e+00 a 0 H1'.12 H5".12 572 5.992 4.222 1 T 9.874e+03 0.00e+00 a 0 H1'.9 H5".9 573 4.212 5.996 1 T 2.781e+04 0.00e+00 a 0 H5".9 H1'.9 574 3.971 4.645 1 T 8.150e+04 0.00e+00 a 0 H5".1 H3'.1 575 5.347 4.688 1 T 1.107e+04 0.00e+00 a 0 H5.3 H3'.2 576 4.682 5.349 1 T 1.568e+04 0.00e+00 a 0 H3'.2 H5.3 577 4.580 5.350 1 T 3.826e+04 0.00e+00 a 0 H2'.2 H5.3 578 5.343 4.570 1 T 2.426e+04 0.00e+00 a 0 H5.3 H2'.2 579 5.868 4.529 1 T 2.030e+04 0.00e+00 a 0 H1'.12 H5'.12 580 5.860 4.638 1 T 1.309e+04 0.00e+00 a 0 H1'.12 H3'.12 581 4.638 5.871 1 T 2.966e+04 0.00e+00 a 0 H3'.12 H1'.12 582 4.235 4.948 1 T 1.896e+04 0.00e+00 a 0 H5".2 H2'.1 583 4.534 4.299 1 T 2.998e+05 0.00e+00 a 0 H5".10 H3'.10 584 4.299 4.535 1 T 3.222e+05 0.00e+00 a 0 H3'.10 H5".10 585 4.054 4.509 1 T 9.969e+05 0.00e+00 a 0 H5".7 H4'.7 586 4.509 4.053 1 T 6.660e+05 0.00e+00 a 0 H4'.7 H5".7 587 4.680 4.049 1 T 6.636e+04 0.00e+00 a 0 H2'.7 H5".7 588 4.049 4.685 1 T 1.123e+05 0.00e+00 a 0 H5".7 H2'.7 589 4.240 4.686 1 T 4.259e+04 0.00e+00 a 0 H5".2 H3'.2 590 4.688 4.240 1 T 2.359e+04 0.00e+00 a 0 H3'.2 H5".2 591 4.065 4.646 1 T 8.055e+04 0.00e+00 a 0 H5'.1 H3'.1 592 4.506 4.384 1 T 2.270e+05 0.00e+00 a 0 H4'.7 H3'.7 593 4.382 4.497 1 T 1.431e+05 0.00e+00 a 0 H3'.7 H4'.7 595 4.259 4.062 1 T 4.578e+05 0.00e+00 a 0 H5'.7 H5".7 596 4.061 4.264 1 T 4.702e+05 0.00e+00 a 0 H5".7 H5'.7 597 4.128 3.835 1 T 3.411e+04 0.00e+00 a 0 H2'.8 H4'.8 598 3.832 4.124 1 T 3.958e+04 0.00e+00 a 0 H4'.8 H2'.8 599 4.074 4.431 1 T 4.152e+05 0.00e+00 a 0 H5".13 H5'.13 600 5.518 4.429 1 T 2.154e+04 0.00e+00 a 0 H1'.13 H5'.13 601 4.074 4.075 1 T 1.587e+06 0.00e+00 a 0 H5".13 H5".13 602 7.708 4.075 1 T 2.278e+04 0.00e+00 a 0 H6.13 H5".13 604 4.045 7.699 1 T 9.332e+04 0.00e+00 a 0 H2'.14 H6.14 605 4.075 7.708 1 T 7.940e+04 0.00e+00 a 0 H5".13 H6.13 606 7.699 4.045 1 T 1.808e+05 0.00e+00 a 0 H6.14 H2'.14 608 4.240 4.240 1 T 4.768e+05 0.00e+00 a 0 H5".2 H5".2 612 7.644 4.599 1 T 1.972e+04 0.00e+00 a 0 H8.2 H4'.2 614 4.599 7.639 1 T 5.757e+04 0.00e+00 a 0 H4'.2 H8.2 615 4.429 7.711 1 T 1.170e+05 0.00e+00 a 0 H5'.13 H6.13 616 4.429 5.515 1 T 6.680e+04 0.00e+00 a 0 H5'.13 H1'.13 617 4.429 4.429 1 T 2.411e+06 0.00e+00 a 0 H5'.13 H5'.13 618 4.430 4.074 1 T 2.638e+05 0.00e+00 a 0 H5'.13 H5".13 619 4.555 7.712 1 T 1.808e+05 0.00e+00 a 0 H2'.12 H6.13 621 7.712 4.558 1 T 2.124e+05 0.00e+00 a 0 H6.13 H2'.12 622 5.309 4.559 1 T 2.450e+04 0.00e+00 a 0 H5.13 H2'.12 623 4.558 5.307 1 T 3.543e+04 0.00e+00 a 0 H2'.12 H5.13 624 4.558 4.558 1 T 2.655e+06 0.00e+00 a 0 H2'.12 H2'.12 627 4.557 5.871 1 T 1.396e+05 0.00e+00 a 0 H2'.12 H1'.12 629 4.530 4.530 1 T 1.840e+06 0.00e+00 a 0 H5'.12 H5'.12 630 4.529 4.166 1 T 3.770e+05 0.00e+00 a 0 H5'.12 H5".12 631 4.166 4.530 1 T 2.641e+05 0.00e+00 a 0 H5".12 H5'.12 632 4.474 5.560 1 T 6.585e+04 0.00e+00 a 0 H4'.3 H1'.3 633 4.047 5.555 1 T 2.015e+04 0.00e+00 a 0 H2'.14 H5.14 634 5.556 4.036 1 T 5.493e+03 0.00e+00 a 0 H5.14 H2'.14 635 4.626 5.307 1 T 2.400e+04 0.00e+00 a 0 H3'.12 H5.13 636 5.303 4.638 1 T 1.317e+04 0.00e+00 a 0 H5.13 H3'.12 637 4.457 5.307 1 T 2.159e+04 0.00e+00 a 0 H3'.13 H5.13 638 5.311 4.459 1 T 4.089e+03 0.00e+00 a 0 H5.13 H3'.13 639 4.281 5.307 1 T 7.139e+03 0.00e+00 a 0 H2'.13 H5.13 640 5.315 4.279 1 T 1.532e+03 0.00e+00 a 0 H5.13 H2'.13 641 4.164 5.306 1 T 5.148e+03 0.00e+00 a 0 H5".12 H5.13 642 4.086 5.307 1 T 6.484e+03 0.00e+00 a 0 H5".13 H5.13 643 4.052 5.237 1 T 8.401e+03 0.00e+00 a 0 H5".5 H5.5 644 4.945 4.238 1 T 5.983e+03 0.00e+00 a 0 H2'.1 H5".2 645 4.066 4.947 1 T 1.508e+04 0.00e+00 a 0 H5'.1 H2'.1 646 4.066 4.066 1 T 1.929e+06 0.00e+00 a 0 H5'.1 H5'.1 647 8.082 4.068 1 T 2.691e+04 0.00e+00 a 0 H8.1 H5'.1 648 7.722 4.688 1 T 5.368e+04 0.00e+00 a 0 H6.8 H2'.7 649 4.688 7.722 1 T 1.567e+04 0.00e+00 a 0 H2'.7 H6.8 652 5.905 3.793 1 T 3.552e+03 0.00e+00 a 0 H5.7 H2'.6 653 4.064 5.373 1 T 1.815e+04 0.00e+00 a 0 H5".5 H1'.5 654 4.649 5.373 1 T 1.870e+04 0.00e+00 a 0 H2'.4 H1'.5 655 5.367 4.650 1 T 1.327e+04 0.00e+00 a 0 H1'.5 H2'.4 656 4.077 5.514 1 T 1.678e+04 0.00e+00 a 0 H5".13 H1'.13 657 4.552 5.515 1 T 2.804e+04 0.00e+00 a 0 H2'.12 H1'.13 658 5.515 4.558 1 T 3.179e+04 0.00e+00 a 0 H1'.13 H2'.12 659 5.669 4.301 1 T 5.222e+03 0.00e+00 a 0 H3'.9 H3'.10 660 4.086 5.586 1 T 9.996e+03 0.00e+00 a 0 H5".11 H1'.11 661 5.677 4.106 1 T 2.850e+03 0.00e+00 a 0 H1'.6 H5".6 662 4.106 4.107 1 T 5.601e+05 0.00e+00 a 0 H5".6 H5".6 663 5.886 4.104 1 T 5.936e+03 0.00e+00 a 0 H5.7 H5".6 664 4.096 5.886 1 T 1.377e+04 0.00e+00 a 0 H5".6 H5.7 665 4.105 5.677 1 T 2.831e+04 0.00e+00 a 0 H5".6 H1'.6 668 5.806 4.046 1 T 5.850e+04 0.00e+00 a 0 H1'.1 H5'.1 669 3.638 6.140 1 T 1.021e+04 0.00e+00 a 0 H5'.8 H5.8 670 6.131 3.634 1 T 2.282e+03 0.00e+00 a 0 H5.8 H5'.8 671 4.047 4.192 1 T 5.034e+05 0.00e+00 a 0 H2'.14 H3'.14 672 4.189 4.044 1 T 3.866e+05 0.00e+00 a 0 H3'.14 H2'.14 673 4.551 4.087 1 T 5.277e+05 0.00e+00 a 0 H5'.11 H5".11 674 4.085 4.539 1 T 3.790e+05 0.00e+00 a 0 H5".11 H5'.11 675 4.540 4.540 1 T 1.541e+06 0.00e+00 a 0 H5'.11 H5'.11 676 4.435 4.085 1 T 3.805e+05 0.00e+00 a 0 H4'.11 H5".11 677 4.237 4.595 1 T 3.204e+05 0.00e+00 a 0 H5".2 H4'.2 679 4.605 4.605 1 T 1.166e+06 0.00e+00 a 0 H3'.3 H3'.3 680 4.381 4.382 1 T 1.467e+06 0.00e+00 a 0 H4'.6 H4'.6 681 4.474 4.474 1 T 1.302e+06 0.00e+00 a 0 H4'.3 H4'.3 682 5.560 4.475 1 T 2.390e+04 0.00e+00 a 0 H1'.3 H4'.3 683 5.348 4.606 1 T 6.693e+03 0.00e+00 a 0 H5.3 H3'.3 684 4.605 5.348 1 T 2.907e+04 0.00e+00 a 0 H3'.3 H5.3 685 5.180 4.608 1 T 6.082e+03 0.00e+00 a 0 H5.11 H3'.11 686 4.600 5.179 1 T 1.489e+04 0.00e+00 a 0 H3'.11 H5.11 687 4.457 5.237 1 T 7.905e+03 0.00e+00 a 0 H4'.5 H5.5 688 4.392 5.237 1 T 7.294e+03 0.00e+00 a 0 H2'.5 H5.5 689 4.946 4.595 1 T 7.002e+03 0.00e+00 a 0 H2'.1 H4'.2 691 4.427 7.638 1 T 1.041e+04 0.00e+00 a 0 H4'.1 H8.2 692 8.082 4.480 1 T 3.706e+03 0.00e+00 a 0 H8.4 H4'.3 693 4.682 4.682 1 T 6.178e+05 0.00e+00 a 0 H5'.3 H5'.3 694 6.002 6.002 1 T 2.117e+06 0.00e+00 a 0 H1'.4 H1'.4 695 7.739 4.563 1 T 1.981e+05 0.00e+00 a 0 H6.3 H2'.3 696 4.563 7.740 1 T 1.689e+05 0.00e+00 a 0 H2'.3 H6.3 697 7.740 4.572 1 T 2.210e+05 0.00e+00 a 0 H6.3 H2'.2 698 4.074 7.639 1 T 8.207e+03 0.00e+00 a 0 H5'.1 H8.2 699 3.971 7.639 1 T 8.208e+03 0.00e+00 a 0 H5".1 H8.2 700 7.645 3.970 1 T 1.461e+03 0.00e+00 a 0 H8.2 H5".1 701 7.639 4.074 1 T 3.129e+03 0.00e+00 a 0 H8.2 H5'.1 702 7.639 4.427 1 T 5.422e+03 0.00e+00 a 0 H8.2 H4'.1 703 5.579 7.450 1 T 3.655e+03 0.00e+00 a 0 H1'.11 H2.4 704 7.451 5.584 1 T 1.717e+03 0.00e+00 a 0 H2.4 H1'.11 705 4.647 7.451 1 T 5.193e+03 0.00e+00 a 0 H2'.4 H2.4 707 4.393 7.451 1 T 5.016e+03 0.00e+00 a 0 H2'.5 H2.4 708 4.174 7.449 1 T 2.433e+03 0.00e+00 a 0 H3'.5 H2.4 709 7.451 4.649 1 T 4.886e+03 0.00e+00 a 0 H2.4 H2'.4 710 7.447 4.390 1 T 2.544e+03 0.00e+00 a 0 H2.4 H2'.5 711 7.451 4.173 1 T 1.706e+03 0.00e+00 a 0 H2.4 H3'.5 714 4.645 4.065 1 T 2.706e+04 0.00e+00 a 0 H3'.1 H5'.1 715 3.632 4.444 1 T 4.990e+04 0.00e+00 a 0 H5'.8 H5'.9 716 4.442 4.442 1 T 3.161e+06 0.00e+00 a 0 H4'.9 H4'.9 718 7.638 4.571 1 T 3.866e+04 0.00e+00 a 0 H8.2 H2'.2 719 4.571 7.638 1 T 4.705e+04 0.00e+00 a 0 H2'.2 H8.2 720 7.809 5.582 1 T 3.524e+04 0.00e+00 a 0 H8.12 H1'.11 721 5.582 7.809 1 T 1.363e+04 0.00e+00 a 0 H1'.11 H8.12 722 7.825 4.540 1 T 2.273e+04 0.00e+00 a 0 H6.11 H5'.11 723 4.540 7.825 1 T 4.538e+04 0.00e+00 a 0 H5'.11 H6.11 724 4.536 8.086 1 T 1.585e+05 0.00e+00 a 0 H4'.4 H8.4 725 4.670 8.085 1 T 7.899e+04 0.00e+00 a 0 H3'.4 H8.4 726 4.688 4.688 1 T 6.591e+05 0.00e+00 a 0 H3'.2 H3'.2 727 7.641 4.688 1 T 3.968e+04 0.00e+00 a 0 H8.2 H3'.2 730 5.933 4.686 1 T 1.498e+04 0.00e+00 a 0 H1'.2 H3'.2 731 4.687 5.931 1 T 1.597e+04 0.00e+00 a 0 H3'.2 H1'.2 732 8.080 4.644 1 T 4.429e+04 0.00e+00 a 0 H8.1 H3'.1 733 4.644 8.081 1 T 9.177e+04 0.00e+00 a 0 H3'.1 H8.1 737 4.414 4.414 1 T 1.825e+06 0.00e+00 a 0 H4'.1 H4'.1 738 4.167 4.561 1 T 3.876e+05 0.00e+00 a 0 H5".12 H2'.12 739 4.563 4.167 1 T 4.217e+05 0.00e+00 a 0 H2'.12 H5".12 741 3.797 4.686 1 T 1.629e+04 0.00e+00 a 0 H2'.6 H2'.7 742 4.673 3.795 1 T 1.343e+04 0.00e+00 a 0 H2'.7 H2'.6 744 4.052 3.632 1 T 1.428e+04 0.00e+00 a 0 H5".7 H5'.8 745 3.635 4.049 1 T 4.577e+04 0.00e+00 a 0 H5'.8 H5".7 ; 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 . . 20161.290 Hz . . . 4.773 . . 30386 2 2 . . H 1 H . . 19970.045 Hz . . . 4.773 . . 30386 2 stop_ save_