data_16769 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16769 _Entry.Title ; Solution structure of the par toxin Fst in DPC micelles ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2010-03-08 _Entry.Accession_date 2010-03-08 _Entry.Last_release_date 2010-08-12 _Entry.Original_release_date 2010-08-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Klaus Zangger . . . 16769 2 Christoph Gobl . . . 16769 3 Simone Kosol . . . 16769 4 'Hanna Marie' Rueckert . . . 16769 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'PSI, Protein Structure Initiative' 'not applicable' . 16769 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID bacterial . 16769 plasmid . 16769 toxin-antitoxin . 16769 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16769 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 193 16769 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 . . 2010-08-12 2010-03-08 original author . 16769 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16769 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20677831 _Citation.Full_citation . _Citation.Title 'Solution structure and membrane binding of the toxin fst of the par addiction module.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 49 _Citation.Journal_issue 31 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _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 6567 _Citation.Page_last 6575 _Citation.Year 2010 _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.Entry_ID _Citation_author.Citation_ID 1 Christoph Gobl . . . 16769 1 2 Simone Kosol . . . 16769 1 3 Thomas Stockner . . . 16769 1 4 Hanna Ruckert . M. . 16769 1 5 Klaus Zangger . . . 16769 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16769 _Assembly.ID 1 _Assembly.Name 'par toxin Fst in DPC micelles' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 Fst 1 $entity A . yes native no no . . . 16769 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16769 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Fst _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKDLMSLVIAPIFVGLVLEM ISRVLDEEDDSRK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 33 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3767.501 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KV5 . "Solution Structure Of The Par Toxin Fst In Dpc Micelles" . . . . . 100.00 33 100.00 100.00 5.06e-12 . . . . 16769 1 2 no GB AAF03910 . "unknown [Enterococcus faecalis]" . . . . . 100.00 33 100.00 100.00 5.06e-12 . . . . 16769 1 3 no GB EEI55805 . "hypothetical protein HMPREF0346_3197 [Enterococcus faecalis EnGen0297]" . . . . . 100.00 45 96.97 100.00 2.14e-11 . . . . 16769 1 4 no GB EEN72987 . "hypothetical protein HMPREF0345_0038 [Enterococcus faecalis ATCC 29200]" . . . . . 100.00 45 96.97 100.00 2.14e-11 . . . . 16769 1 5 no GB EEU27112 . "predicted protein [Enterococcus faecalis T8]" . . . . . 100.00 33 100.00 100.00 5.06e-12 . . . . 16769 1 6 no GB EOE77546 . "hypothetical protein S9S_03237, partial [Enterococcus faecalis EnGen0094]" . . . . . 100.00 34 96.97 100.00 2.42e-11 . . . . 16769 1 7 no REF WP_002387930 . "hypothetical protein [Enterococcus faecalis]" . . . . . 100.00 33 100.00 100.00 5.06e-12 . . . . 16769 1 8 no REF YP_009074128 . "unknown [Enterococcus faecalis]" . . . . . 100.00 33 100.00 100.00 5.06e-12 . . . . 16769 1 stop_ 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 . MET . 16769 1 2 . LYS . 16769 1 3 . ASP . 16769 1 4 . LEU . 16769 1 5 . MET . 16769 1 6 . SER . 16769 1 7 . LEU . 16769 1 8 . VAL . 16769 1 9 . ILE . 16769 1 10 . ALA . 16769 1 11 . PRO . 16769 1 12 . ILE . 16769 1 13 . PHE . 16769 1 14 . VAL . 16769 1 15 . GLY . 16769 1 16 . LEU . 16769 1 17 . VAL . 16769 1 18 . LEU . 16769 1 19 . GLU . 16769 1 20 . MET . 16769 1 21 . ILE . 16769 1 22 . SER . 16769 1 23 . ARG . 16769 1 24 . VAL . 16769 1 25 . LEU . 16769 1 26 . ASP . 16769 1 27 . GLU . 16769 1 28 . GLU . 16769 1 29 . ASP . 16769 1 30 . ASP . 16769 1 31 . SER . 16769 1 32 . ARG . 16769 1 33 . LYS . 16769 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 . MET 1 1 16769 1 . LYS 2 2 16769 1 . ASP 3 3 16769 1 . LEU 4 4 16769 1 . MET 5 5 16769 1 . SER 6 6 16769 1 . LEU 7 7 16769 1 . VAL 8 8 16769 1 . ILE 9 9 16769 1 . ALA 10 10 16769 1 . PRO 11 11 16769 1 . ILE 12 12 16769 1 . PHE 13 13 16769 1 . VAL 14 14 16769 1 . GLY 15 15 16769 1 . LEU 16 16 16769 1 . VAL 17 17 16769 1 . LEU 18 18 16769 1 . GLU 19 19 16769 1 . MET 20 20 16769 1 . ILE 21 21 16769 1 . SER 22 22 16769 1 . ARG 23 23 16769 1 . VAL 24 24 16769 1 . LEU 25 25 16769 1 . ASP 26 26 16769 1 . GLU 27 27 16769 1 . GLU 28 28 16769 1 . ASP 29 29 16769 1 . ASP 30 30 16769 1 . SER 31 31 16769 1 . ARG 32 32 16769 1 . LYS 33 33 16769 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 16769 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 1351 plasmid . 'Enterococcus faecalis' 'E. faecalis' pAD1 . Bacteria . Enterococcus faecalis . . . . . . . . . . . . . . . . . . 'plasmid in Enterococcus faecalis' . . 16769 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 16769 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16769 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16769 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mM DCP (dodecylphosphocholine' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 Fst_toxin 'natural abundance' . . 1 $entity . . .5 . . mM . . . . 16769 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16769 1 3 DPC '[U-99% 2H]' . . . . . . 100 . . mM . . . . 16769 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16769 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16769 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16769 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16769 _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' 0.15 . M 16769 1 pH 5.0 . pH 16769 1 pressure 1 . atm 16769 1 temperature 303 . K 16769 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16769 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16769 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16769 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 16769 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 16769 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16769 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16769 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16769 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 16769 _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 spectrometer_1 Varian Unity . 600 . . . 16769 1 2 spectrometer_2 Bruker Avance . 500 . . . 16769 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 16769 _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 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16769 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16769 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16769 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.76 internal direct 1.0 . . . . . . . . . 16769 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16769 _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 $chemical_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 1H-1H TOCSY' . . . 16769 1 2 '2D 1H-1H NOESY' . . . 16769 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.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 2 2 LYS H H 1 8.8891 . . 1 .02 . . . 2 LYS HN . 16769 1 2 . 1 1 2 2 LYS HA H 1 4.1500 . . 1 .02 . . . 2 LYS HA . 16769 1 3 . 1 1 2 2 LYS HB2 H 1 2.3619 . . 2 .02 . . . 2 LYS HB1 . 16769 1 4 . 1 1 2 2 LYS HB3 H 1 2.2135 . . 2 .02 . . . 2 LYS HB2 . 16769 1 5 . 1 1 2 2 LYS HD2 H 1 1.8356 . . 2 .02 . . . 2 LYS HD1 . 16769 1 6 . 1 1 2 2 LYS HD3 H 1 1.8447 . . 2 .02 . . . 2 LYS HD2 . 16769 1 7 . 1 1 2 2 LYS HE2 H 1 2.6444 . . 2 .02 . . . 2 LYS HE1 . 16769 1 8 . 1 1 2 2 LYS HE3 H 1 2.7036 . . 2 .02 . . . 2 LYS HE2 . 16769 1 9 . 1 1 2 2 LYS HG2 H 1 1.8551 . . 2 .02 . . . 2 LYS HG2 . 16769 1 10 . 1 1 3 3 ASP H H 1 8.5214 . . 1 .02 . . . 3 ASP HN . 16769 1 11 . 1 1 3 3 ASP HA H 1 4.3407 . . 1 .02 . . . 3 ASP HA . 16769 1 12 . 1 1 3 3 ASP HB2 H 1 2.9044 . . 2 .02 . . . 3 ASP HB1 . 16769 1 13 . 1 1 3 3 ASP HB3 H 1 2.8992 . . 2 .02 . . . 3 ASP HB2 . 16769 1 14 . 1 1 4 4 LEU H H 1 8.3976 . . 1 .02 . . . 4 LEU HN . 16769 1 15 . 1 1 4 4 LEU HA H 1 4.1147 . . 1 .02 . . . 4 LEU HA . 16769 1 16 . 1 1 4 4 LEU HB2 H 1 1.6401 . . 2 .02 . . . 4 LEU HB1 . 16769 1 17 . 1 1 4 4 LEU HB3 H 1 1.6416 . . 2 .02 . . . 4 LEU HB2 . 16769 1 18 . 1 1 4 4 LEU HD11 H 1 0.9843 . . 2 .02 . . . 4 LEU HD11 . 16769 1 19 . 1 1 4 4 LEU HD12 H 1 0.9843 . . 2 .02 . . . 4 LEU HD11 . 16769 1 20 . 1 1 4 4 LEU HD13 H 1 0.9843 . . 2 .02 . . . 4 LEU HD11 . 16769 1 21 . 1 1 5 5 MET H H 1 8.3979 . . 1 .02 . . . 5 MET HN . 16769 1 22 . 1 1 5 5 MET HA H 1 4.2004 . . 1 .02 . . . 5 MET HA . 16769 1 23 . 1 1 5 5 MET HB2 H 1 2.6294 . . 2 .02 . . . 5 MET HB2 . 16769 1 24 . 1 1 5 5 MET HG2 H 1 2.6243 . . 2 .02 . . . 5 MET HG2 . 16769 1 25 . 1 1 6 6 SER H H 1 7.9205 . . 1 .02 . . . 6 SER HN . 16769 1 26 . 1 1 6 6 SER HA H 1 4.1158 . . 1 .02 . . . 6 SER HA . 16769 1 27 . 1 1 6 6 SER HB2 H 1 3.8539 . . 2 .02 . . . 6 SER HB1 . 16769 1 28 . 1 1 6 6 SER HB3 H 1 3.4910 . . 2 .02 . . . 6 SER HB2 . 16769 1 29 . 1 1 7 7 LEU H H 1 8.0009 . . 1 .02 . . . 7 LEU HN . 16769 1 30 . 1 1 7 7 LEU HA H 1 4.5180 . . 1 .02 . . . 7 LEU HA . 16769 1 31 . 1 1 7 7 LEU HB2 H 1 1.8324 . . 2 .02 . . . 7 LEU HB2 . 16769 1 32 . 1 1 7 7 LEU HD11 H 1 1.3453 . . 2 .02 . . . 7 LEU HD11 . 16769 1 33 . 1 1 7 7 LEU HD12 H 1 1.3453 . . 2 .02 . . . 7 LEU HD11 . 16769 1 34 . 1 1 7 7 LEU HD13 H 1 1.3453 . . 2 .02 . . . 7 LEU HD11 . 16769 1 35 . 1 1 7 7 LEU HD21 H 1 1.0206 . . 2 .02 . . . 7 LEU HD21 . 16769 1 36 . 1 1 7 7 LEU HD22 H 1 1.0206 . . 2 .02 . . . 7 LEU HD21 . 16769 1 37 . 1 1 7 7 LEU HD23 H 1 1.0206 . . 2 .02 . . . 7 LEU HD21 . 16769 1 38 . 1 1 7 7 LEU HG H 1 1.7714 . . 1 .02 . . . 7 LEU HG . 16769 1 39 . 1 1 8 8 VAL H H 1 7.0914 . . 1 .02 . . . 8 VAL HN . 16769 1 40 . 1 1 8 8 VAL HA H 1 3.9441 . . 1 .02 . . . 8 VAL HA . 16769 1 41 . 1 1 8 8 VAL HB H 1 2.0543 . . 1 .02 . . . 8 VAL HB . 16769 1 42 . 1 1 8 8 VAL HG11 H 1 0.9724 . . 2 .02 . . . 8 VAL HG11 . 16769 1 43 . 1 1 8 8 VAL HG12 H 1 0.9724 . . 2 .02 . . . 8 VAL HG11 . 16769 1 44 . 1 1 8 8 VAL HG13 H 1 0.9724 . . 2 .02 . . . 8 VAL HG11 . 16769 1 45 . 1 1 8 8 VAL HG21 H 1 1.0450 . . 2 .02 . . . 8 VAL HG21 . 16769 1 46 . 1 1 8 8 VAL HG22 H 1 1.0450 . . 2 .02 . . . 8 VAL HG21 . 16769 1 47 . 1 1 8 8 VAL HG23 H 1 1.0450 . . 2 .02 . . . 8 VAL HG21 . 16769 1 48 . 1 1 9 9 ILE H H 1 7.7989 . . 1 .02 . . . 9 ILE HN . 16769 1 49 . 1 1 9 9 ILE HA H 1 3.9385 . . 1 .02 . . . 9 ILE HA . 16769 1 50 . 1 1 9 9 ILE HB H 1 1.6495 . . 1 .02 . . . 9 ILE HB . 16769 1 51 . 1 1 9 9 ILE HD11 H 1 0.8744 . . 1 .02 . . . 9 ILE HD11 . 16769 1 52 . 1 1 9 9 ILE HD12 H 1 0.8744 . . 1 .02 . . . 9 ILE HD11 . 16769 1 53 . 1 1 9 9 ILE HD13 H 1 0.8744 . . 1 .02 . . . 9 ILE HD11 . 16769 1 54 . 1 1 9 9 ILE HG12 H 1 1.4779 . . 2 .02 . . . 9 ILE HG12 . 16769 1 55 . 1 1 9 9 ILE HG21 H 1 0.9051 . . 1 .02 . . . 9 ILE HG21 . 16769 1 56 . 1 1 9 9 ILE HG22 H 1 0.9051 . . 1 .02 . . . 9 ILE HG21 . 16769 1 57 . 1 1 9 9 ILE HG23 H 1 0.9051 . . 1 .02 . . . 9 ILE HG21 . 16769 1 58 . 1 1 10 10 ALA H H 1 8.1479 . . 1 .02 . . . 10 ALA HN . 16769 1 59 . 1 1 10 10 ALA HA H 1 4.3176 . . 1 .02 . . . 10 ALA HA . 16769 1 60 . 1 1 10 10 ALA HB1 H 1 1.5395 . . 1 .02 . . . 10 ALA HB1 . 16769 1 61 . 1 1 10 10 ALA HB2 H 1 1.5395 . . 1 .02 . . . 10 ALA HB1 . 16769 1 62 . 1 1 10 10 ALA HB3 H 1 1.5395 . . 1 .02 . . . 10 ALA HB1 . 16769 1 63 . 1 1 11 11 PRO HA H 1 4.2371 . . 1 .02 . . . 11 PRO HA . 16769 1 64 . 1 1 11 11 PRO HB2 H 1 1.8974 . . 2 .02 . . . 11 PRO HB2 . 16769 1 65 . 1 1 11 11 PRO HD2 H 1 3.0039 . . 2 .02 . . . 11 PRO HD2 . 16769 1 66 . 1 1 11 11 PRO HG2 H 1 1.7611 . . 2 .02 . . . 11 PRO HG1 . 16769 1 67 . 1 1 11 11 PRO HG3 H 1 1.8322 . . 2 .02 . . . 11 PRO HG2 . 16769 1 68 . 1 1 12 12 ILE H H 1 7.0619 . . 1 .02 . . . 12 ILE HN . 16769 1 69 . 1 1 12 12 ILE HA H 1 3.6612 . . 1 .02 . . . 12 ILE HA . 16769 1 70 . 1 1 12 12 ILE HB H 1 2.0442 . . 1 .02 . . . 12 ILE HB . 16769 1 71 . 1 1 12 12 ILE HD11 H 1 0.8363 . . 1 .02 . . . 12 ILE HD11 . 16769 1 72 . 1 1 12 12 ILE HD12 H 1 0.8363 . . 1 .02 . . . 12 ILE HD11 . 16769 1 73 . 1 1 12 12 ILE HD13 H 1 0.8363 . . 1 .02 . . . 12 ILE HD11 . 16769 1 74 . 1 1 12 12 ILE HG12 H 1 1.3140 . . 2 .02 . . . 12 ILE HG11 . 16769 1 75 . 1 1 12 12 ILE HG21 H 1 1.6498 . . 1 .02 . . . 12 ILE HG21 . 16769 1 76 . 1 1 12 12 ILE HG22 H 1 1.6498 . . 1 .02 . . . 12 ILE HG21 . 16769 1 77 . 1 1 12 12 ILE HG23 H 1 1.6498 . . 1 .02 . . . 12 ILE HG21 . 16769 1 78 . 1 1 13 13 PHE H H 1 8.4170 . . 1 .02 . . . 13 PHE HN . 16769 1 79 . 1 1 13 13 PHE HA H 1 4.1382 . . 1 .02 . . . 13 PHE HA . 16769 1 80 . 1 1 13 13 PHE HB2 H 1 3.0929 . . 2 .02 . . . 13 PHE HB1 . 16769 1 81 . 1 1 13 13 PHE HB3 H 1 3.2449 . . 2 .02 . . . 13 PHE HB2 . 16769 1 82 . 1 1 13 13 PHE HD1 H 1 7.0430 . . 3 .02 . . . 13 PHE HD1 . 16769 1 83 . 1 1 13 13 PHE HE1 H 1 7.0470 . . 3 .02 . . . 13 PHE HE1 . 16769 1 84 . 1 1 14 14 VAL H H 1 8.4011 . . 1 .02 . . . 14 VAL HN . 16769 1 85 . 1 1 14 14 VAL HA H 1 3.3130 . . 1 .02 . . . 14 VAL HA . 16769 1 86 . 1 1 14 14 VAL HB H 1 2.0926 . . 1 .02 . . . 14 VAL HB . 16769 1 87 . 1 1 14 14 VAL HG11 H 1 0.8806 . . 2 .02 . . . 14 VAL HG11 . 16769 1 88 . 1 1 14 14 VAL HG12 H 1 0.8806 . . 2 .02 . . . 14 VAL HG11 . 16769 1 89 . 1 1 14 14 VAL HG13 H 1 0.8806 . . 2 .02 . . . 14 VAL HG11 . 16769 1 90 . 1 1 14 14 VAL HG21 H 1 1.0324 . . 2 .02 . . . 14 VAL HG21 . 16769 1 91 . 1 1 14 14 VAL HG22 H 1 1.0324 . . 2 .02 . . . 14 VAL HG21 . 16769 1 92 . 1 1 14 14 VAL HG23 H 1 1.0324 . . 2 .02 . . . 14 VAL HG21 . 16769 1 93 . 1 1 15 15 GLY H H 1 8.1779 . . 1 .02 . . . 15 GLY HN . 16769 1 94 . 1 1 15 15 GLY HA2 H 1 3.9668 . . 2 .02 . . . 15 GLY HA1 . 16769 1 95 . 1 1 15 15 GLY HA3 H 1 4.0557 . . 2 .02 . . . 15 GLY HA2 . 16769 1 96 . 1 1 16 16 LEU H H 1 8.4872 . . 1 .02 . . . 16 LEU HN . 16769 1 97 . 1 1 16 16 LEU HA H 1 3.9848 . . 1 .02 . . . 16 LEU HA . 16769 1 98 . 1 1 16 16 LEU HB2 H 1 1.4383 . . 2 .02 . . . 16 LEU HB2 . 16769 1 99 . 1 1 16 16 LEU HD11 H 1 0.8243 . . 2 .02 . . . 16 LEU HD11 . 16769 1 100 . 1 1 16 16 LEU HD12 H 1 0.8243 . . 2 .02 . . . 16 LEU HD11 . 16769 1 101 . 1 1 16 16 LEU HD13 H 1 0.8243 . . 2 .02 . . . 16 LEU HD11 . 16769 1 102 . 1 1 17 17 VAL H H 1 8.0958 . . 1 .02 . . . 17 VAL HN . 16769 1 103 . 1 1 17 17 VAL HA H 1 3.3680 . . 1 .02 . . . 17 VAL HA . 16769 1 104 . 1 1 17 17 VAL HB H 1 2.0641 . . 1 .02 . . . 17 VAL HB . 16769 1 105 . 1 1 17 17 VAL HG11 H 1 0.6234 . . 2 .02 . . . 17 VAL HG11 . 16769 1 106 . 1 1 17 17 VAL HG12 H 1 0.6234 . . 2 .02 . . . 17 VAL HG11 . 16769 1 107 . 1 1 17 17 VAL HG13 H 1 0.6234 . . 2 .02 . . . 17 VAL HG11 . 16769 1 108 . 1 1 17 17 VAL HG21 H 1 0.7593 . . 2 .02 . . . 17 VAL HG21 . 16769 1 109 . 1 1 17 17 VAL HG22 H 1 0.7593 . . 2 .02 . . . 17 VAL HG21 . 16769 1 110 . 1 1 17 17 VAL HG23 H 1 0.7593 . . 2 .02 . . . 17 VAL HG21 . 16769 1 111 . 1 1 18 18 LEU H H 1 8.3486 . . 1 .02 . . . 18 LEU HN . 16769 1 112 . 1 1 18 18 LEU HA H 1 3.9821 . . 1 .02 . . . 18 LEU HA . 16769 1 113 . 1 1 18 18 LEU HB2 H 1 1.7909 . . 2 .02 . . . 18 LEU HB2 . 16769 1 114 . 1 1 18 18 LEU HD11 H 1 0.8191 . . 2 .02 . . . 18 LEU HD11 . 16769 1 115 . 1 1 18 18 LEU HD12 H 1 0.8191 . . 2 .02 . . . 18 LEU HD11 . 16769 1 116 . 1 1 18 18 LEU HD13 H 1 0.8191 . . 2 .02 . . . 18 LEU HD11 . 16769 1 117 . 1 1 18 18 LEU HG H 1 1.5839 . . 1 .02 . . . 18 LEU HG . 16769 1 118 . 1 1 19 19 GLU H H 1 7.8153 . . 1 .02 . . . 19 GLU HN . 16769 1 119 . 1 1 19 19 GLU HA H 1 3.9976 . . 1 .02 . . . 19 GLU HA . 16769 1 120 . 1 1 19 19 GLU HB2 H 1 1.8824 . . 2 .02 . . . 19 GLU HB1 . 16769 1 121 . 1 1 19 19 GLU HB3 H 1 2.1159 . . 2 .02 . . . 19 GLU HB2 . 16769 1 122 . 1 1 19 19 GLU HG2 H 1 1.9609 . . 2 .02 . . . 19 GLU HG1 . 16769 1 123 . 1 1 19 19 GLU HG3 H 1 2.2751 . . 2 .02 . . . 19 GLU HG2 . 16769 1 124 . 1 1 20 20 MET H H 1 8.3829 . . 1 .02 . . . 20 MET HN . 16769 1 125 . 1 1 20 20 MET HA H 1 4.1429 . . 1 .02 . . . 20 MET HA . 16769 1 126 . 1 1 20 20 MET HB2 H 1 2.2856 . . 2 .02 . . . 20 MET HB2 . 16769 1 127 . 1 1 20 20 MET HG2 H 1 2.5165 . . 2 .02 . . . 20 MET HG1 . 16769 1 128 . 1 1 20 20 MET HG3 H 1 2.7362 . . 2 .02 . . . 20 MET HG2 . 16769 1 129 . 1 1 21 21 ILE H H 1 7.9079 . . 1 .02 . . . 21 ILE HN . 16769 1 130 . 1 1 21 21 ILE HA H 1 4.2890 . . 1 .02 . . . 21 ILE HA . 16769 1 131 . 1 1 21 21 ILE HB H 1 2.2852 . . 1 .02 . . . 21 ILE HB . 16769 1 132 . 1 1 21 21 ILE HG12 H 1 1.6741 . . 2 .02 . . . 21 ILE HG12 . 16769 1 133 . 1 1 22 22 SER H H 1 8.6218 . . 1 .02 . . . 22 SER HN . 16769 1 134 . 1 1 22 22 SER HA H 1 3.8467 . . 1 .02 . . . 22 SER HA . 16769 1 135 . 1 1 22 22 SER HB2 H 1 3.6472 . . 2 .02 . . . 22 SER HB2 . 16769 1 136 . 1 1 23 23 ARG HA H 1 4.3351 . . 1 .02 . . . 23 ARG HA . 16769 1 137 . 1 1 23 23 ARG HB2 H 1 1.8182 . . 2 .02 . . . 23 ARG HB1 . 16769 1 138 . 1 1 23 23 ARG HB3 H 1 1.7229 . . 2 .02 . . . 23 ARG HB2 . 16769 1 139 . 1 1 23 23 ARG HD2 H 1 3.0087 . . 2 .02 . . . 23 ARG HD2 . 16769 1 140 . 1 1 23 23 ARG HG2 H 1 1.4891 . . 2 .02 . . . 23 ARG HG2 . 16769 1 141 . 1 1 24 24 VAL H H 1 7.9196 . . 1 .02 . . . 24 VAL HN . 16769 1 142 . 1 1 24 24 VAL HA H 1 4.2264 . . 1 .02 . . . 24 VAL HA . 16769 1 143 . 1 1 24 24 VAL HB H 1 2.2620 . . 1 .02 . . . 24 VAL HB . 16769 1 144 . 1 1 24 24 VAL HG11 H 1 1.3390 . . 2 .02 . . . 24 VAL HG11 . 16769 1 145 . 1 1 24 24 VAL HG12 H 1 1.3390 . . 2 .02 . . . 24 VAL HG11 . 16769 1 146 . 1 1 24 24 VAL HG13 H 1 1.3390 . . 2 .02 . . . 24 VAL HG11 . 16769 1 147 . 1 1 24 24 VAL HG21 H 1 1.0846 . . 2 .02 . . . 24 VAL HG21 . 16769 1 148 . 1 1 24 24 VAL HG22 H 1 1.0846 . . 2 .02 . . . 24 VAL HG21 . 16769 1 149 . 1 1 24 24 VAL HG23 H 1 1.0846 . . 2 .02 . . . 24 VAL HG21 . 16769 1 150 . 1 1 25 25 LEU H H 1 7.8108 . . 1 .02 . . . 25 LEU HN . 16769 1 151 . 1 1 25 25 LEU HA H 1 4.2426 . . 1 .02 . . . 25 LEU HA . 16769 1 152 . 1 1 25 25 LEU HB2 H 1 1.8261 . . 2 .02 . . . 25 LEU HB2 . 16769 1 153 . 1 1 25 25 LEU HD11 H 1 0.8905 . . 2 .02 . . . 25 LEU HD11 . 16769 1 154 . 1 1 25 25 LEU HD12 H 1 0.8905 . . 2 .02 . . . 25 LEU HD11 . 16769 1 155 . 1 1 25 25 LEU HD13 H 1 0.8905 . . 2 .02 . . . 25 LEU HD11 . 16769 1 156 . 1 1 26 26 ASP H H 1 7.7995 . . 1 .02 . . . 26 ASP HN . 16769 1 157 . 1 1 26 26 ASP HA H 1 4.7227 . . 1 .02 . . . 26 ASP HA . 16769 1 158 . 1 1 26 26 ASP HB2 H 1 3.0440 . . 2 .02 . . . 26 ASP HB1 . 16769 1 159 . 1 1 26 26 ASP HB3 H 1 2.7644 . . 2 .02 . . . 26 ASP HB2 . 16769 1 160 . 1 1 27 27 GLU H H 1 7.6730 . . 1 .02 . . . 27 GLU HN . 16769 1 161 . 1 1 27 27 GLU HA H 1 4.2548 . . 1 .02 . . . 27 GLU HA . 16769 1 162 . 1 1 27 27 GLU HB2 H 1 2.0710 . . 2 .02 . . . 27 GLU HB1 . 16769 1 163 . 1 1 27 27 GLU HB3 H 1 2.0524 . . 2 .02 . . . 27 GLU HB2 . 16769 1 164 . 1 1 27 27 GLU HG2 H 1 2.4647 . . 2 .02 . . . 27 GLU HG1 . 16769 1 165 . 1 1 27 27 GLU HG3 H 1 2.4685 . . 2 .02 . . . 27 GLU HG2 . 16769 1 166 . 1 1 28 28 GLU H H 1 8.1210 . . 1 .02 . . . 28 GLU HN . 16769 1 167 . 1 1 28 28 GLU HA H 1 4.3096 . . 1 .02 . . . 28 GLU HA . 16769 1 168 . 1 1 28 28 GLU HB2 H 1 2.1184 . . 2 .02 . . . 28 GLU HB2 . 16769 1 169 . 1 1 28 28 GLU HG2 H 1 2.5001 . . 2 .02 . . . 28 GLU HG2 . 16769 1 170 . 1 1 29 29 ASP H H 1 8.1724 . . 1 .02 . . . 29 ASP HN . 16769 1 171 . 1 1 29 29 ASP HA H 1 4.6962 . . 1 .02 . . . 29 ASP HA . 16769 1 172 . 1 1 29 29 ASP HB2 H 1 2.8652 . . 2 .02 . . . 29 ASP HB2 . 16769 1 173 . 1 1 30 30 ASP H H 1 8.2525 . . 1 .02 . . . 30 ASP HN . 16769 1 174 . 1 1 30 30 ASP HA H 1 4.7031 . . 1 .02 . . . 30 ASP HA . 16769 1 175 . 1 1 30 30 ASP HB2 H 1 2.8543 . . 2 .02 . . . 30 ASP HB2 . 16769 1 176 . 1 1 31 31 SER H H 1 8.2002 . . 1 .02 . . . 31 SER HN . 16769 1 177 . 1 1 31 31 SER HA H 1 4.4191 . . 1 .02 . . . 31 SER HA . 16769 1 178 . 1 1 31 31 SER HB2 H 1 3.9301 . . 2 .02 . . . 31 SER HB2 . 16769 1 179 . 1 1 32 32 ARG H H 1 8.0761 . . 1 .02 . . . 32 ARG HN . 16769 1 180 . 1 1 32 32 ARG HA H 1 4.3724 . . 1 .02 . . . 32 ARG HA . 16769 1 181 . 1 1 32 32 ARG HB2 H 1 1.8211 . . 2 .02 . . . 32 ARG HB2 . 16769 1 182 . 1 1 32 32 ARG HD2 H 1 3.2305 . . 2 .02 . . . 32 ARG HD2 . 16769 1 183 . 1 1 32 32 ARG HE H 1 7.3053 . . 1 .02 . . . 32 ARG HE . 16769 1 184 . 1 1 32 32 ARG HG2 H 1 1.6676 . . 2 .02 . . . 32 ARG HG2 . 16769 1 185 . 1 1 33 33 LYS H H 1 7.8751 . . 1 .02 . . . 33 LYS HN . 16769 1 186 . 1 1 33 33 LYS HA H 1 4.2073 . . 1 .02 . . . 33 LYS HA . 16769 1 187 . 1 1 33 33 LYS HB2 H 1 1.8056 . . 2 .02 . . . 33 LYS HB2 . 16769 1 188 . 1 1 33 33 LYS HD2 H 1 1.6911 . . 2 .02 . . . 33 LYS HD2 . 16769 1 189 . 1 1 33 33 LYS HE2 H 1 3.0175 . . 2 .02 . . . 33 LYS HE2 . 16769 1 190 . 1 1 33 33 LYS HG2 H 1 1.4223 . . 2 .02 . . . 33 LYS HG2 . 16769 1 191 . 1 1 33 33 LYS HZ1 H 1 7.4893 . . 1 .02 . . . 33 LYS HZ1 . 16769 1 192 . 1 1 33 33 LYS HZ2 H 1 7.4893 . . 1 .02 . . . 33 LYS HZ1 . 16769 1 193 . 1 1 33 33 LYS HZ3 H 1 7.4893 . . 1 .02 . . . 33 LYS HZ1 . 16769 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode peak_list_1 _Spectral_peak_list.Entry_ID 16769 _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 1H-1H TOCSY' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Spectrometer_frequency _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Dataset_dimension _Spectral_dim.Dimension_name _Spectral_dim.ID_tolerance _Spectral_dim.Pattern _Spectral_dim.Relation _Spectral_dim.Precision 1 H 1 "" 1 9000.90039063 599.851989746 "" 1 1 "Hind" 0.0 "" "" 5 2 H 1 "" 2 8999.88769531 599.851989746 "" 2 2 "H1" 0.0 "" "" 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Type _Peak.Status _Peak.Flag _Peak.Label_corner 0 1.0 "" compound 0 0 ne 1 1.0 "" compound 0 0 ne 2 1.0 "" compound 0 0 ne 3 1.0 "" compound 0 0 ne 4 1.0 "" compound 0 0 ne 5 1.0 "" compound 0 0 ne 6 1.0 "" compound 0 0 ne 7 1.0 "" compound 0 0 ne 8 1.0 "" compound 0 0 ne 9 1.0 "" compound 0 0 ne 10 1.0 "" compound 0 0 ne 11 1.0 "" compound 0 0 ne 12 1.0 "" compound 0 0 ne 13 1.0 "" compound 0 0 ne 14 1.0 "" compound 0 0 ne 15 1.0 "" compound 0 0 ne 16 1.0 "" compound 0 0 ne 17 1.0 "" compound 0 0 ne 18 1.0 "" compound 0 0 ne 19 1.0 "" compound 0 0 ne 20 1.0 "" compound 0 0 ne 21 1.0 "" compound 0 0 ne 22 1.0 "" compound 0 0 ne 23 1.0 "" compound 0 0 ne 24 1.0 "" compound 0 0 ne 25 1.0 "" compound 0 0 ne 26 1.0 "" compound 0 0 ne 27 1.0 "" compound 0 0 ne 28 1.0 "" compound 0 0 ne 29 1.0 "" compound 0 0 ne 30 1.0 "" compound 0 0 ne 31 1.0 "" compound 0 0 ne 32 1.0 "" compound 0 0 ne 33 1.0 "" compound 0 0 ne 34 1.0 "" compound 0 0 ne 35 1.0 "" compound 0 0 ne 36 1.0 "" compound 0 0 ne 37 1.0 "" compound 0 0 ne 38 1.0 "" compound 0 0 ne 39 1.0 "" compound 0 0 ne 40 1.0 "" compound 0 0 ne 41 1.0 "" compound 0 0 ne 42 1.0 "" compound 0 0 ne 43 1.0 "" compound 0 0 ne 44 1.0 "" compound 0 0 ne 45 1.0 "" compound 0 0 ne 46 1.0 "" compound 0 0 ne 47 1.0 "" compound 0 0 ne 48 1.0 "" compound 0 0 ne 49 1.0 "" compound 0 0 ne 50 1.0 "" compound 0 0 ne 51 1.0 "" compound 0 0 ne 52 1.0 "" compound 0 0 ne 53 1.0 "" compound 0 0 ne 54 1.0 "" compound 0 0 ne 55 1.0 "" compound 0 0 ne 56 1.0 "" compound 0 0 ne 57 1.0 "" compound 0 0 ne 58 1.0 "" compound 0 0 ne 59 1.0 "" compound 0 0 ne 60 1.0 "" compound 0 0 ne 61 1.0 "" compound 0 0 ne 62 1.0 "" compound 0 0 ne 63 1.0 "" compound 0 0 ne 64 1.0 "" compound 0 0 ne 65 1.0 "" compound 0 0 ne 66 1.0 "" compound 0 0 ne 67 1.0 "" compound 0 0 ne 68 1.0 "" compound 0 0 ne 69 1.0 "" compound 0 0 ne 70 1.0 "" compound 0 0 ne 71 1.0 "" compound 0 0 ne 72 1.0 "" compound 0 0 ne 73 1.0 "" compound 0 0 ne 74 1.0 "" compound 0 0 ne 75 1.0 "" compound 0 0 ne 76 1.0 "" compound 0 0 ne 77 1.0 "" compound 0 0 ne 78 1.0 "" compound 0 0 ne 79 1.0 "" compound 0 0 ne 80 1.0 "" compound 0 0 ne 81 1.0 "" compound 0 0 ne 82 1.0 "" compound 0 0 ne 83 1.0 "" compound 0 0 ne 84 1.0 "" compound 0 0 ne 85 1.0 "" compound 0 0 ne 86 1.0 "" compound 0 0 ne 87 1.0 "" compound 0 0 ne 88 1.0 "" compound 0 0 ne 89 1.0 "" compound 0 0 ne 90 1.0 "" compound 0 0 ne 91 1.0 "" compound 0 0 ne 92 1.0 "" compound 0 0 ne 93 1.0 "" compound 0 0 ne 94 1.0 "" compound 0 0 ne 95 1.0 "" compound 0 0 ne 96 1.0 "" compound 0 0 ne 97 1.0 "" compound 0 0 ne 98 1.0 "" compound 0 0 ne 99 1.0 "" compound 0 0 ne 100 1.0 "" compound 0 0 ne 101 1.0 "" compound 0 0 ne 102 1.0 "" compound 0 0 ne 103 1.0 "" compound 0 0 ne 104 1.0 "" compound 0 0 ne 105 1.0 "" compound 0 0 ne 106 1.0 "" compound 0 0 ne 107 1.0 "" compound 0 0 ne 108 1.0 "" compound 0 0 ne 109 1.0 "" compound 0 0 ne 110 1.0 "" compound 0 0 ne 111 1.0 "" compound 0 0 ne 112 1.0 "" compound 0 0 ne 113 1.0 "" compound 0 0 ne 114 1.0 "" compound 0 0 ne 115 1.0 "" compound 0 0 ne 116 1.0 "" compound 0 0 ne 117 1.0 "" compound 0 0 ne 118 1.0 "" compound 0 0 ne 119 1.0 "" compound 0 0 ne 120 1.0 "" compound 0 0 ne 121 1.0 "" compound 0 0 ne 122 1.0 "" compound 0 0 ne 123 1.0 "" compound 0 0 ne 124 1.0 "" compound 0 0 ne 125 1.0 "" compound 0 0 ne 126 1.0 "" compound 0 0 ne 127 1.0 "" compound 0 0 ne 128 1.0 "" compound 0 0 ne 129 1.0 "" compound 0 0 ne 130 1.0 "" compound 0 0 ne 131 1.0 "" compound 0 0 ne 132 1.0 "" compound 0 0 ne 133 1.0 "" compound 0 0 ne 134 1.0 "" compound 0 0 ne 135 1.0 "" compound 0 0 ne 136 1.0 "" compound 0 0 ne 137 1.0 "" compound 0 0 ne 138 1.0 "" compound 0 0 ne 139 1.0 "" compound 0 0 ne 140 1.0 "" compound 0 0 ne 141 1.0 "" compound 0 0 ne 142 1.0 "" compound 0 0 ne 143 1.0 "" compound 0 0 ne 144 1.0 "" compound 0 0 ne 145 1.0 "" compound 0 0 ne 146 1.0 "" compound 0 0 ne 147 1.0 "" compound 0 0 ne 148 1.0 "" compound 0 0 ne 149 1.0 "" compound 0 0 ne 150 1.0 "" compound 0 0 ne 151 1.0 "" compound 0 0 ne 152 1.0 "" compound 0 0 ne 153 1.0 "" compound 0 0 ne 154 1.0 "" compound 0 0 ne 155 1.0 "" compound 0 0 ne 156 1.0 "" compound 0 0 ne 157 1.0 "" compound 0 0 ne 158 1.0 "" compound 0 0 ne 159 1.0 "" compound 0 0 ne 160 1.0 "" compound 0 0 ne 161 1.0 "" compound 0 0 ne 162 1.0 "" compound 0 0 ne 163 1.0 "" compound 0 0 ne 164 1.0 "" compound 0 0 ne 165 1.0 "" compound 0 0 ne 166 1.0 "" compound 0 0 ne 167 1.0 "" compound 0 0 ne 168 1.0 "" compound 0 0 ne 169 1.0 "" compound 0 0 ne 170 1.0 "" compound 0 0 ne 171 1.0 "" compound 0 0 ne 172 1.0 "" compound 0 0 ne 173 1.0 "" compound 0 0 ne 174 1.0 "" compound 0 0 ne 175 1.0 "" compound 0 0 ne 176 1.0 "" compound 0 0 ne 177 1.0 "" compound 0 0 ne 178 1.0 "" compound 0 0 ne 179 1.0 "" compound 0 0 ne 180 1.0 "" compound 0 0 ne 181 1.0 "" compound 0 0 ne 182 1.0 "" compound 0 0 ne 183 1.0 "" compound 0 0 ne 184 1.0 "" compound 0 0 ne 185 1.0 "" compound 0 0 ne 186 1.0 "" compound 0 0 ne 187 1.0 "" compound 0 0 ne 188 1.0 "" compound 0 0 ne 189 1.0 "" compound 0 0 ne 190 1.0 "" compound 0 0 ne 191 1.0 "" compound 0 0 ne 192 1.0 "" compound 0 0 ne 193 1.0 "" compound 0 0 ne 194 1.0 "" compound 0 0 ne 195 1.0 "" compound 0 0 ne 196 1.0 "" compound 0 0 ne 197 1.0 "" compound 0 0 ne 198 1.0 "" compound 0 0 ne 199 1.0 "" compound 0 0 ne 200 1.0 "" compound 0 0 ne 201 1.0 "" compound 0 0 ne 202 1.0 "" compound 0 0 ne 203 1.0 "" compound 0 0 ne 204 1.0 "" compound 0 0 ne 205 1.0 "" compound 0 0 ne 206 1.0 "" compound 0 0 ne 207 1.0 "" compound 0 0 ne 208 1.0 "" compound 0 0 ne 209 1.0 "" compound 0 0 ne 210 1.0 "" compound 0 0 ne 211 1.0 "" compound 0 0 ne 212 1.0 "" compound 0 0 ne 213 1.0 "" compound 0 0 ne 214 1.0 "" compound 0 0 ne 215 1.0 "" compound 0 0 ne 216 1.0 "" compound 0 0 ne 217 1.0 "" compound 0 0 ne 218 1.0 "" compound 0 0 ne 219 1.0 "" compound 0 0 ne 220 1.0 "" compound 0 0 ne 221 1.0 "" compound 0 0 ne 222 1.0 "" compound 0 0 ne 223 1.0 "" compound 0 0 ne 224 1.0 "" compound 0 0 ne 225 1.0 "" compound 0 0 ne 226 1.0 "" compound 0 0 ne 227 1.0 "" compound 0 0 ne 228 1.0 "" compound 0 0 ne 229 1.0 "" compound 0 0 ne 230 1.0 "" compound 0 0 ne 231 1.0 "" compound 0 0 ne 232 1.0 "" compound 0 0 ne 233 1.0 "" compound 0 0 ne 234 1.0 "" compound 0 0 ne 235 1.0 "" compound 0 0 ne 236 1.0 "" compound 0 0 ne 237 1.0 "" compound 0 0 ne 238 1.0 "" compound 0 0 ne 239 1.0 "" compound 0 0 ne 240 1.0 "" compound 0 0 ne 241 1.0 "" compound 0 0 ne 242 1.0 "" compound 0 0 ne 243 1.0 "" compound 0 0 ne 244 1.0 "" compound 0 0 ne 245 1.0 "" compound 0 0 ne 246 1.0 "" compound 0 0 ne 247 1.0 "" compound 0 0 ne 248 1.0 "" compound 0 0 ne 249 1.0 "" compound 0 0 ne 250 1.0 "" compound 0 0 ne 251 1.0 "" compound 0 0 ne 252 1.0 "" compound 0 0 ne 253 1.0 "" compound 0 0 ne 254 1.0 "" compound 0 0 ne 255 1.0 "" compound 0 0 ne 256 1.0 "" compound 0 0 ne 257 1.0 "" compound 0 0 ne 258 1.0 "" compound 0 0 ne 259 1.0 "" compound 0 0 ne 260 1.0 "" compound 0 0 ne 261 1.0 "" compound 0 0 ne 262 1.0 "" compound 0 0 ne 263 1.0 "" compound 0 0 ne 264 1.0 "" compound 0 0 ne 265 1.0 "" compound 0 0 ne 266 1.0 "" compound 0 0 ne 267 1.0 "" compound 0 0 ne 268 1.0 "" compound 0 0 ne 269 1.0 "" compound 0 0 ne 270 1.0 "" compound 0 0 ne 271 1.0 "" compound 0 0 ne 272 1.0 "" compound 0 0 ne 273 1.0 "" compound 0 0 ne 274 1.0 "" compound 0 0 ne 275 1.0 "" compound 0 0 ne 276 1.0 "" compound 0 0 ne 277 1.0 "" compound 0 0 ne 278 1.0 "" compound 0 0 ne 279 1.0 "" compound 0 0 ne 280 1.0 "" compound 0 0 ne 281 1.0 "" compound 0 0 ne 282 1.0 "" compound 0 0 ne 283 1.0 "" compound 0 0 ne 284 1.0 "" compound 0 0 ne 285 1.0 "" compound 0 0 ne 286 1.0 "" compound 0 0 ne 287 1.0 "" compound 0 0 ne 288 1.0 "" compound 0 0 ne 289 1.0 "" compound 0 0 ne 290 1.0 "" compound 0 0 ne 291 1.0 "" compound 0 0 ne 292 1.0 "" compound 0 0 ne 293 1.0 "" compound 0 0 ne 294 1.0 "" compound 0 0 ne 295 1.0 "" compound 0 0 ne 296 1.0 "" compound 0 0 ne 297 1.0 "" compound 0 0 ne 298 1.0 "" compound 0 0 ne 299 1.0 "" compound 0 0 ne 300 1.0 "" compound 0 0 ne 301 1.0 "" compound 0 0 ne 302 1.0 "" compound 0 0 ne 303 1.0 "" compound 0 0 ne 304 1.0 "" compound 0 0 ne 305 1.0 "" compound 0 0 ne 306 1.0 "" compound 0 0 ne 307 1.0 "" compound 0 0 ne 308 1.0 "" compound 0 0 ne 309 1.0 "" compound 0 0 ne 310 1.0 "" compound 0 0 ne 311 1.0 "" compound 0 0 ne 312 1.0 "" compound 0 0 ne 313 1.0 "" compound 0 0 ne 314 1.0 "" compound 0 0 ne 315 1.0 "" compound 0 0 ne 316 1.0 "" compound 0 0 ne 317 1.0 "" compound 0 0 ne 318 1.0 "" compound 0 0 ne 319 1.0 "" compound 0 0 ne 320 1.0 "" compound 0 0 ne 321 1.0 "" compound 0 0 ne 322 1.0 "" compound 0 0 ne 323 1.0 "" compound 0 0 ne 324 1.0 "" compound 0 0 ne 325 1.0 "" compound 0 0 ne 326 1.0 "" compound 0 0 ne 327 1.0 "" compound 0 0 ne 328 1.0 "" compound 0 0 ne 329 1.0 "" compound 0 0 ne 330 1.0 "" compound 0 0 ne 331 1.0 "" compound 0 0 ne 332 1.0 "" compound 0 0 ne 333 1.0 "" compound 0 0 ne 334 1.0 "" compound 0 0 ne 335 1.0 "" compound 0 0 ne 336 1.0 "" compound 0 0 ne 337 1.0 "" compound 0 0 ne 338 1.0 "" compound 0 0 ne 339 1.0 "" compound 0 0 ne 340 1.0 "" compound 0 0 ne 341 1.0 "" compound 0 0 ne 342 1.0 "" compound 0 0 ne 343 1.0 "" compound 0 0 ne 344 1.0 "" compound 0 0 ne 345 1.0 "" compound 0 0 ne 346 1.0 "" compound 0 0 ne 347 1.0 "" compound 0 0 ne 348 1.0 "" compound 0 0 ne 349 1.0 "" compound 0 0 ne 350 1.0 "" compound 0 0 ne 351 1.0 "" compound 0 0 ne 352 1.0 "" compound 0 0 ne 353 1.0 "" compound 0 0 ne 354 1.0 "" compound 0 0 ne 355 1.0 "" compound 0 0 ne 356 1.0 "" compound 0 0 ne 357 1.0 "" compound 0 0 ne 358 1.0 "" compound 0 0 ne 359 1.0 "" compound 0 0 ne 360 1.0 "" compound 0 0 ne 361 1.0 "" compound 0 0 ne 362 1.0 "" compound 0 0 ne 363 1.0 "" compound 0 0 ne 364 1.0 "" compound 0 0 ne 365 1.0 "" compound 0 0 ne 366 1.0 "" compound 0 0 ne 367 1.0 "" compound 0 0 ne 368 1.0 "" compound 0 0 ne 369 1.0 "" compound 0 0 ne 370 1.0 "" compound 0 0 ne 371 1.0 "" compound 0 0 ne 372 1.0 "" compound 0 0 ne 373 1.0 "" compound 0 0 ne 374 1.0 "" compound 0 0 ne 375 1.0 "" compound 0 0 ne 376 1.0 "" compound 0 0 ne 377 1.0 "" compound 0 0 ne 378 1.0 "" compound 0 0 ne 379 1.0 "" compound 0 0 ne 380 1.0 "" compound 0 0 ne 381 1.0 "" compound 0 0 ne 382 1.0 "" compound 0 0 ne 383 1.0 "" compound 0 0 ne 384 1.0 "" compound 0 0 ne 385 1.0 "" compound 0 0 ne 386 1.0 "" compound 0 0 ne 387 1.0 "" compound 0 0 ne 388 1.0 "" compound 0 0 ne 389 1.0 "" compound 0 0 ne 390 1.0 "" compound 0 0 ne 391 1.0 "" compound 0 0 ne 392 1.0 "" compound 0 0 ne 393 1.0 "" compound 0 0 ne 394 1.0 "" compound 0 0 ne 395 1.0 "" compound 0 0 ne 396 1.0 "" compound 0 0 ne 397 1.0 "" compound 0 0 ne 398 1.0 "" compound 0 0 ne 399 1.0 "" compound 0 0 ne 400 1.0 "" compound 0 0 ne 401 1.0 "" compound 0 0 ne 402 1.0 "" compound 0 0 ne 403 1.0 "" compound 0 0 ne 404 1.0 "" compound 0 0 ne 405 1.0 "" compound 0 0 ne 406 1.0 "" compound 0 0 ne 407 1.0 "" compound 0 0 ne 408 1.0 "" compound 0 0 ne 409 1.0 "" compound 0 0 ne 410 1.0 "" compound 0 0 ne 411 1.0 "" compound 0 0 ne 412 1.0 "" compound 0 0 ne 413 1.0 "" compound 0 0 ne 414 1.0 "" compound 0 0 ne 415 1.0 "" compound 0 0 ne 416 1.0 "" compound 0 0 ne 417 1.0 "" compound 0 0 ne 418 1.0 "" compound 0 0 ne 419 1.0 "" compound 0 0 ne 420 1.0 "" compound 0 0 ne 421 1.0 "" compound 0 0 ne 422 1.0 "" compound 0 0 ne 423 1.0 "" compound 0 0 ne 424 1.0 "" compound 0 0 ne 425 1.0 "" compound 0 0 ne 426 1.0 "" compound 0 0 ne 427 1.0 "" compound 0 0 ne 428 1.0 "" compound 0 0 ne 429 1.0 "" compound 0 0 ne 430 1.0 "" compound 0 0 ne 431 1.0 "" compound 0 0 ne 432 1.0 "" compound 0 0 ne 433 1.0 "" compound 0 0 ne 434 1.0 "" compound 0 0 ne 435 1.0 "" compound 0 0 ne 436 1.0 "" compound 0 0 ne 437 1.0 "" compound 0 0 ne 438 1.0 "" compound 0 0 ne 439 1.0 "" compound 0 0 ne stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method 0 0.0628 0.0 height 0 0.0628 0.0 volume 1 0.1265 0.0 height 1 0.1265 0.0 volume 2 0.1712 0.0 height 2 0.1712 0.0 volume 3 0.2014 0.0 height 3 0.2014 0.0 volume 4 0.1782 0.0 height 4 0.1782 0.0 volume 5 0.1586 0.0 height 5 0.1586 0.0 volume 6 0.1137 0.0 height 6 0.1137 0.0 volume 7 0.1585 0.0 height 7 0.1585 0.0 volume 8 0.0958 0.0 height 8 0.0958 0.0 volume 9 0.1507 0.0 height 9 0.1507 0.0 volume 10 0.032 0.0 height 10 0.032 0.0 volume 11 0.0382 0.0 height 11 0.0382 0.0 volume 12 0.0375 0.0 height 12 0.0375 0.0 volume 13 0.2548 0.0 height 13 0.2548 0.0 volume 14 0.2713 0.0 height 14 0.2713 0.0 volume 15 0.1857 0.0 height 15 0.1857 0.0 volume 16 0.0392 0.0 height 16 0.0392 0.0 volume 17 0.1517 0.0 height 17 0.1517 0.0 volume 18 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0.0347 0.0 height 432 0.0347 0.0 volume 433 0.3877 0.0 height 433 0.3877 0.0 volume 434 0.0498 0.0 height 434 0.0498 0.0 volume 435 0.0336 0.0 height 435 0.0336 0.0 volume 436 0.0282 0.0 height 436 0.0282 0.0 volume 437 0.1855 0.0 height 437 0.1855 0.0 volume 438 0.2406 0.0 height 438 0.2406 0.0 volume 439 0.1052 0.0 height 439 0.1052 0.0 volume stop_ loop_ _Peak_char.Peak_ID _Peak_char.Peak_contribution_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Bounding_box_val _Peak_char.Bounding_box_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Derivation_method_ID _Peak_char.Peak_error _Peak_char.Detail _Peak_char.Coupling_detail 0 0 1 4.7233 . 0.03555 . 20.658903 . . . . . 0 ++ "" "0.0" 0 0 2 7.66771 . 0.03607 . 19.987068 . . . . . 0 ++ "" "0.0" 1 0 1 4.72218 . 0.04007 . 20.37697 . . . . . 0 ++ "" "0.0" 1 0 2 7.79716 . 0.0593 . 24.198029 . . . . . 0 ++ "" "0.0" 2 0 1 7.79723 . 0.09093 . 33.321777 . . . . . 0 ++ "" "0.0" 2 0 2 7.67335 . 0.05194 . 22.776379 . . . . . 0 ++ "" "0.0" 3 0 1 7.66863 . 0.0788 . 27.857128 . . . . . 0 ++ "" "0.0" 3 0 2 7.79917 . 0.07066 . 29.812643 . . . . . 0 ++ "" "0.0" 4 0 1 4.25373 . 0.05878 . 22.6924 . . . . . 0 ++ "" "0.0" 4 0 2 7.67405 . 0.06988 . 23.736143 . . . . . 0 ++ "" "0.0" 5 0 1 2.46915 . 0.05134 . 16.567913 . . . . . 0 ++ "" "0.0" 5 0 2 7.67035 . 0.06532 . 20.616913 . . . . . 0 ++ "" "0.0" 6 0 1 2.16171 . 0.07746 . 23.784132 . . . . . 0 ++ "" "0.0" 6 0 2 7.6717 . 0.06196 . 22.848364 . . . . . 0 ++ "" "0.0" 7 0 1 1.97854 . 0.08968 . 35.75718 . . . . . 0 ++ "" "0.0" 7 0 2 7.67005 . 0.08771 . 23.496202 . . . . . 0 ++ "" "0.0" 8 0 1 3.04412 . 0.07836 . 29.800646 . . . . . 0 ++ "" "0.0" 8 0 2 7.79619 . 0.06586 . 25.751646 . . . . . 0 ++ "" "0.0" 9 0 1 2.7613 . 0.08575 . 31.474234 . . . . . 0 ++ "" "0.0" 9 0 2 7.79915 . 0.06654 . 22.40447 . . . . . 0 ++ "" "0.0" 10 0 1 3.04942 . 0.04187 . 28.12706 . . . . . 0 ++ "" "0.0" 10 0 2 7.67696 . 0.02381 . 16.435944 . . . . . 0 ++ "" "0.0" 11 0 1 2.77025 . 0.04045 . 23.604176 . . . . . 0 ++ "" "0.0" 11 0 2 7.67464 . 0.03574 . 20.808867 . . . . . 0 ++ "" "0.0" 12 0 1 2.47038 . 0.04158 . 14.090524 . . . . . 0 ++ "" "0.0" 12 0 2 7.80311 . 0.04864 . 24.120049 . . . . . 0 ++ "" "0.0" 13 0 1 2.16147 . 0.07105 . 22.488451 . . . . . 0 ++ "" "0.0" 13 0 2 2.463 . 0.10375 . 27.869123 . . . . . 0 ++ "" "0.0" 14 0 1 2.46758 . 0.06147 . 19.423206 . . . . . 0 ++ "" "0.0" 14 0 2 2.17521 . 0.08324 . 27.185293 . . . . . 0 ++ "" "0.0" 15 0 1 2.89836 . 0.08475 . 27.40124 . . . . . 0 ++ "" "0.0" 15 0 2 8.52122 . 0.062 . 19.711136 . . . . . 0 ++ "" "0.0" 16 0 1 2.18672 . 0.04931 . 38.840416 . . . . . 0 ++ "" "0.0" 16 0 2 8.89056 . 0.02507 . 22.554434 . . . . . 0 ++ "" "0.0" 17 0 1 4.14763 . 0.05001 . 16.465939 . . . . . 0 ++ "" "0.0" 17 0 2 8.89081 . 0.06928 . 21.15678 . . . . . 0 ++ "" "0.0" 18 0 1 2.23348 . 0.03517 . 38.840416 . . . . . 0 ++ "" "0.0" 18 0 2 8.89292 . 0.03063 . 22.554434 . . . . . 0 ++ "" "0.0" 19 0 1 2.64033 . 0.05063 . 38.840416 . . . . . 0 ++ "" "0.0" 19 0 2 8.88689 . 0.02933 . 22.554434 . . . . . 0 ++ "" "0.0" 20 0 1 2.64433 . 0.05863 . 38.840416 . . . . . 0 ++ "" "0.0" 20 0 2 8.52507 . 0.05022 . 22.554434 . . . . . 0 ++ "" "0.0" 21 0 1 4.34464 . 0.03768 . 18.667395 . . . . . 0 ++ "" "0.0" 21 0 2 8.89564 . 0.03862 . 19.49519 . . . . . 0 ++ "" "0.0" 22 0 1 8.88319 . 0.10317 . 22.110544 . . . . . 0 ++ "" "0.0" 22 0 2 8.51875 . 0.04927 . 15.434193 . . . . . 0 ++ "" "0.0" 23 0 1 8.51811 . 0.0906 . 18.913334 . . . . . 0 ++ "" "0.0" 23 0 2 8.88973 . 0.07749 . 24.294006 . . . . . 0 ++ "" "0.0" 24 0 1 1.51235 . 0.04229 . 22.554434 . . . . . 0 ++ "" "0.0" 24 0 2 8.88234 . 0.03958 . 20.502941 . . . . . 0 ++ "" "0.0" 25 0 1 1.87448 . 0.04932 . 38.840416 . . . . . 0 ++ "" "0.0" 25 0 2 8.89188 . 0.03568 . 22.554434 . . . . . 0 ++ "" "0.0" 26 0 1 1.81469 . 0.05596 . 38.840416 . . . . . 0 ++ 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. 21.786625 . . . . . 0 ++ "" "0.0" 369 0 1 1.66027 . 0.09677 . 37.376778 . . . . . 0 ++ "" "0.0" 369 0 2 3.84856 . 0.05831 . 26.201536 . . . . . 0 ++ "" "0.0" 370 0 1 0.88977 . 0.06929 . 30.766409 . . . . . 0 ++ "" "0.0" 370 0 2 3.85529 . 0.07701 . 28.271025 . . . . . 0 ++ "" "0.0" 371 0 1 0.83975 . 0.10204 . 30.766409 . . . . . 0 ++ "" "0.0" 371 0 2 3.84591 . 0.09823 . 35.82916 . . . . . 0 ++ "" "0.0" 372 0 1 0.83892 . 0.05157 . 15.824096 . . . . . 0 ++ "" "0.0" 372 0 2 7.67761 . 0.04826 . 18.955322 . . . . . 0 ++ "" "0.0" 373 0 1 1.05295 . 0.03435 . 21.492697 . . . . . 0 ++ "" "0.0" 373 0 2 3.85199 . 0.0492 . 30.658434 . . . . . 0 ++ "" "0.0" 374 0 1 0.9553 . 0.04396 . 18.457445 . . . . . 0 ++ "" "0.0" 374 0 2 3.85118 . 0.06437 . 33.783665 . . . . . 0 ++ "" "0.0" 375 0 1 2.03644 . 0.1323 . 49.337826 . . . . . 0 ++ "" "0.0" 375 0 2 3.85048 . 0.07957 . 32.841896 . . . . . 0 ++ "" "0.0" 376 0 1 1.83516 . 0.07723 . 20.304989 . . . . . 0 ++ "" "0.0" 376 0 2 3.84086 . 0.07742 . 28.7749 . . . . . 0 ++ "" "0.0" 377 0 1 0.89138 . 0.06512 . 22.926342 . . . . . 0 ++ "" "0.0" 377 0 2 2.25758 . 0.03427 . 14.894325 . . . . . 0 ++ "" "0.0" 378 0 1 1.81923 . 0.05401 . 10.839325 . . . . . 0 ++ "" "0.0" 378 0 2 4.33777 . 0.0603 . 28.019087 . . . . . 0 ++ "" "0.0" 379 0 1 1.28314 . 0.07414 . 18.84735 . . . . . 0 ++ "" "0.0" 379 0 2 1.66785 . 0.07879 . 34.707436 . . . . . 0 ++ "" "0.0" 380 0 1 0.87339 . 0.04165 . 22.746386 . . . . . 0 ++ "" "0.0" 380 0 2 1.66862 . 0.04221 . 16.076033 . . . . . 0 ++ "" "0.0" 381 0 1 0.92039 . 0.04996 . 17.593658 . . . . . 0 ++ "" "0.0" 381 0 2 1.67123 . 0.03807 . 8.241966 . . . . . 0 ++ "" "0.0" 382 0 1 4.29611 . 0.04181 . 16.483932 . . . . . 0 ++ "" "0.0" 382 0 2 7.93104 . 0.05682 . 25.805632 . . . . . 0 ++ "" "0.0" 383 0 1 4.29611 . 0.04181 . 16.483932 . . . . . 0 ++ "" "0.0" 383 0 2 7.80073 . 0.05682 . 25.805632 . . . . . 0 ++ "" "0.0" 384 0 1 3.64816 . 0.04181 . 16.483932 . . . . . 0 ++ "" "0.0" 384 0 2 7.92254 . 0.05682 . 25.805632 . . . . . 0 ++ "" "0.0" 385 0 1 1.61634 . 0.07327 . 30.766409 . . . . . 0 ++ "" "0.0" 385 0 2 7.92756 . 0.08059 . 30.35251 . . . . . 0 ++ "" "0.0" 386 0 1 1.83462 . 0.10847 . 32.116074 . . . . . 0 ++ "" "0.0" 386 0 2 7.9244 . 0.08393 . 58.449577 . . . . . 0 ++ "" "0.0" 387 0 1 0.89267 . 0.06588 . 21.624664 . . . . . 0 ++ "" "0.0" 387 0 2 7.92706 . 0.07645 . 58.449577 . . . . . 0 ++ "" "0.0" 388 0 1 2.2587 . 0.05413 . 24.941845 . . . . . 0 ++ "" "0.0" 388 0 2 7.80931 . 0.06593 . 27.683168 . . . . . 0 ++ "" "0.0" 389 0 1 1.60671 . 0.06892 . 33.909634 . . . . . 0 ++ "" "0.0" 389 0 2 7.80831 . 0.05766 . 29.1828 . . . . . 0 ++ "" "0.0" 390 0 1 1.09545 . 0.04323 . 16.279984 . . . . . 0 ++ "" "0.0" 390 0 2 7.82334 . 0.05733 . 24.647919 . . . . . 0 ++ "" "0.0" 391 0 1 0.99949 . 0.04954 . 24.138044 . . . . . 0 ++ "" "0.0" 391 0 2 7.81979 . 0.06593 . 27.683168 . . . . . 0 ++ "" "0.0" 392 0 1 0.81252 . 0.07078 . 27.329256 . . . . . 0 ++ "" "0.0" 392 0 2 8.17284 . 0.06595 . 33.83765 . . . . . 0 ++ "" "0.0" 393 0 1 1.08307 . 0.04138 . 18.835352 . . . . . 0 ++ "" "0.0" 393 0 2 8.17309 . 0.05686 . 26.861372 . . . . . 0 ++ "" "0.0" 394 0 1 1.43926 . 0.06225 . 27.52121 . . . . . 0 ++ "" "0.0" 394 0 2 8.38481 . 0.07894 . 30.940367 . . . . . 0 ++ "" "0.0" 395 0 1 3.6539 . 0.07222 . 44.51502 . . . . . 0 ++ "" "0.0" 395 0 2 8.40211 . 0.07614 . 51.19137 . . . . . 0 ++ "" "0.0" 396 0 1 3.65391 . 0.07224 . 44.51502 . . . . . 0 ++ "" "0.0" 396 0 2 8.48417 . 0.0399 . 51.19137 . . . . . 0 ++ "" "0.0" 397 0 1 4.13811 . 0.07327 . 30.766409 . . . . . 0 ++ "" "0.0" 397 0 2 7.81466 . 0.09883 . 51.731236 . . . . . 0 ++ "" "0.0" 398 0 1 3.97932 . 0.07327 . 30.766409 . . . . . 0 ++ "" "0.0" 398 0 2 4.24479 . 0.05672 . 34.28154 . . . . . 0 ++ "" "0.0" 399 0 1 8.15403 . 0.07327 . 30.766409 . . . . . 0 ++ "" "0.0" 399 0 2 8.49331 . 0.04446 . 27.407238 . . . . . 0 ++ "" "0.0" 400 0 1 0.97786 . 0.05989 . 14.084525 . . . . . 0 ++ "" "0.0" 400 0 2 2.62689 . 0.06418 . 29.9926 . . . . . 0 ++ "" "0.0" 401 0 1 1.81985 . 0.07098 . 27.263271 . . . . . 0 ++ "" "0.0" 401 0 2 2.8896 . 0.09524 . 25.817629 . . . . . 0 ++ "" "0.0" 402 0 1 2.14969 . 0.05308 . 25.73365 . . . . . 0 ++ "" "0.0" 402 0 2 3.9779 . 0.09009 . 48.91793 . . . . . 0 ++ "" "0.0" 403 0 1 1.83866 . 0.0798 . 35.583218 . . . . . 0 ++ "" "0.0" 403 0 2 7.05884 . 0.04386 . 21.048805 . . . . . 0 ++ "" "0.0" 404 0 1 3.97891 . 0.05314 . 22.152533 . . . . . 0 ++ "" "0.0" 404 0 2 8.61583 . 0.07966 . 25.28976 . . . . . 0 ++ "" "0.0" 405 0 1 3.64385 . 0.05356 . 19.41721 . . . . . 0 ++ "" "0.0" 405 0 2 8.61534 . 0.09524 . 39.992134 . . . . . 0 ++ "" "0.0" 406 0 1 2.27514 . 0.06881 . 29.50672 . . . . . 0 ++ "" "0.0" 406 0 2 8.62287 . 0.04425 . 18.271492 . . . . . 0 ++ "" "0.0" 407 0 1 1.88237 . 0.07689 . 27.35325 . . . . . 0 ++ "" "0.0" 407 0 2 8.62974 . 0.04454 . 19.627157 . . . . . 0 ++ "" "0.0" 408 0 1 1.96816 . 0.092 . 38.330544 . . . . . 0 ++ "" "0.0" 408 0 2 8.62353 . 0.08059 . 33.83765 . . . . . 0 ++ "" "0.0" 409 0 1 1.07534 . 0.05812 . 32.30803 . . . . . 0 ++ "" "0.0" 409 0 2 8.62359 . 0.06593 . 27.683168 . . . . . 0 ++ "" "0.0" 410 0 1 0.89095 . 0.05952 . 23.898104 . . . . . 0 ++ "" "0.0" 410 0 2 8.61841 . 0.09524 . 39.992134 . . . . . 0 ++ "" "0.0" 411 0 1 0.8088 . 0.06204 . 24.821875 . . . . . 0 ++ "" "0.0" 411 0 2 8.62472 . 0.08059 . 33.83765 . . . . . 0 ++ "" "0.0" 412 0 1 1.81157 . 0.03919 . 14.150509 . . . . . 0 ++ "" "0.0" 412 0 2 3.01416 . 0.04733 . 9.8315735 . . . . . 0 ++ "" "0.0" 413 0 1 3.01954 . 0.0422 . 22.746386 . . . . . 0 ++ "" "0.0" 413 0 2 4.15085 . 0.04382 . 21.822617 . . . . . 0 ++ "" "0.0" 414 0 1 2.10021 . 0.08921 . 55.378338 . . . . . 0 ++ "" "0.0" 414 0 2 4.14762 . 0.06812 . 26.333504 . . . . . 0 ++ "" "0.0" 415 0 1 1.82476 . 0.09085 . 21.882599 . . . . . 0 ++ "" "0.0" 415 0 2 4.33674 . 0.06056 . 25.655668 . . . . . 0 ++ "" "0.0" 416 0 1 3.98812 . 0.07166 . 42.373543 . . . . . 0 ++ "" "0.0" 416 0 2 8.36798 . 0.04607 . 26.975344 . . . . . 0 ++ "" "0.0" 417 0 1 0.89478 . 0.05711 . 22.704397 . . . . . 0 ++ "" "0.0" 417 0 2 8.176 . 0.0973 . 38.67246 . . . . . 0 ++ "" "0.0" 418 0 1 2.26359 . 0.03654 . 23.376232 . . . . . 0 ++ "" "0.0" 418 0 2 3.97783 . 0.02663 . 19.639154 . . . . . 0 ++ "" "0.0" 419 0 1 2.6428 . 0.0724 . 15.308223 . . . . . 0 ++ "" "0.0" 419 0 2 4.27577 . 0.02951 . 17.521677 . . . . . 0 ++ "" "0.0" 420 0 1 0.99364 . 0.04328 . 21.906595 . . . . . 0 ++ "" "0.0" 420 0 2 4.28608 . 0.08617 . 45.606747 . . . . . 0 ++ "" "0.0" 421 0 1 1.63599 . 0.07293 . 21.672653 . . . . . 0 ++ "" "0.0" 421 0 2 4.21078 . 0.04626 . 23.082304 . . . . . 0 ++ "" "0.0" 422 0 1 0.89326 . 0.07327 . 30.766409 . . . . . 0 ++ "" "0.0" 422 0 2 3.98141 . 0.12454 . 52.295097 . . . . . 0 ++ "" "0.0" 423 0 1 1.0873 . 0.03241 . 17.10178 . . . . . 0 ++ "" "0.0" 423 0 2 2.46762 . 0.03193 . 17.26974 . . . . . 0 ++ "" "0.0" 424 0 1 0.99468 . 0.01884 . 11.601137 . . . . . 0 ++ "" "0.0" 424 0 2 2.46628 . 0.03124 . 19.057297 . . . . . 0 ++ "" "0.0" 425 0 1 0.83211 . 0.07161 . 18.457445 . . . . . 0 ++ "" "0.0" 425 0 2 1.81528 . 0.10224 . 75.88727 . . . . . 0 ++ "" "0.0" 426 0 1 0.61752 . 0.02262 . 9.495658 . . . . . 0 ++ "" "0.0" 426 0 2 8.39835 . 0.02135 . 8.967787 . . . . . 0 ++ "" "0.0" 427 0 1 2.00419 . 0.10501 . 32.715927 . . . . . 0 ++ "" "0.0" 427 0 2 7.81522 . 0.06375 . 36.63896 . . . . . 0 ++ "" "0.0" 428 0 1 0.89864 . 0.02522 . 10.587388 . . . . . 0 ++ "" "0.0" 428 0 2 3.08746 . 0.03583 . 25.235773 . . . . . 0 ++ "" "0.0" 429 0 1 2.25964 . 0.05542 . 8.63187 . . . . . 0 ++ "" "0.0" 429 0 2 4.28667 . 0.04776 . 11.829081 . . . . . 0 ++ "" "0.0" 430 0 1 1.63608 . 0.03569 . 14.9843025 . . . . . 0 ++ "" "0.0" 430 0 2 7.47931 . 0.03452 . 14.498423 . . . . . 0 ++ "" "0.0" 431 0 1 0.87816 . 0.07327 . 30.766409 . . . . . 0 ++ "" "0.0" 431 0 2 7.50068 . 0.05448 . 29.122814 . . . . . 0 ++ "" "0.0" 432 0 1 3.64841 . 0.02263 . 15.404199 . . . . . 0 ++ "" "0.0" 432 0 2 4.29702 . 0.03576 . 23.166283 . . . . . 0 ++ "" "0.0" 433 0 1 0.89849 . 0.07327 . 30.766409 . . . . . 0 ++ "" "0.0" 433 0 2 0.78916 . 0.05355 . 20.772875 . . . . . 0 ++ "" "0.0" 434 0 1 1.53746 . 0.03209 . 21.672653 . . . . . 0 ++ "" "0.0" 434 0 2 3.84717 . 0.03519 . 23.082304 . . . . . 0 ++ "" "0.0" 435 0 1 1.83279 . 0.05254 . 34.88739 . . . . . 0 ++ "" "0.0" 435 0 2 8.19025 . 0.0314 . 27.683168 . . . . . 0 ++ "" "0.0" 436 0 1 3.40994 . 0.04804 . 26.879368 . . . . . 0 ++ "" "0.0" 436 0 2 8.35038 . 0.0262 . 29.33876 . . . . . 0 ++ "" "0.0" 437 0 1 1.43497 . 0.05525 . 24.485958 . . . . . 0 ++ "" "0.0" 437 0 2 1.96088 . 0.04878 . 20.191017 . . . . . 0 ++ "" "0.0" 438 0 1 0.88671 . 0.0387 . 32.961864 . . . . . 0 ++ "" "0.0" 438 0 2 1.83883 . 0.05104 . 21.432713 . . . . . 0 ++ "" "0.0" 439 0 1 3.99756 . 0.056205247 . 24.743568 . . . . . 0 ++ "" "0.0" 439 0 2 7.8153 . 0.08058628 . 33.83789 . . . . . 0 ++ "" "0.0" stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 0 1 4.7233 0 1 0 2 7.66771 1 1 1 1 4.72218 2 1 1 2 7.79716 3 1 2 1 7.79723 4 1 2 2 7.67335 5 1 3 1 7.66863 6 1 3 2 7.79917 7 1 4 1 4.25373 8 1 4 2 7.67405 9 1 5 1 2.46915 10 1 5 2 7.67035 11 1 6 1 2.16171 12 1 6 2 7.6717 13 1 7 1 1.97854 14 1 7 2 7.67005 15 1 8 1 3.04412 16 1 8 2 7.79619 17 1 9 1 2.7613 18 1 9 2 7.79915 19 1 10 1 3.04942 20 1 10 2 7.67696 21 1 11 1 2.77025 22 1 11 2 7.67464 23 1 12 1 2.47038 24 1 12 2 7.80311 25 1 13 1 2.16147 26 1 13 2 2.463 27 1 14 1 2.46758 28 1 14 2 2.17521 29 1 15 1 2.89836 30 1 15 2 8.52122 31 1 16 1 2.18672 32 1 16 2 8.89056 33 1 17 1 4.14763 34 1 17 2 8.89081 35 1 18 1 2.23348 36 1 18 2 8.89292 37 1 19 1 2.64033 38 1 19 2 8.88689 39 1 20 1 2.64433 40 1 20 2 8.52507 41 1 21 1 4.34464 42 1 21 2 8.89564 43 1 22 1 8.88319 44 1 22 2 8.51875 45 1 23 1 8.51811 46 1 23 2 8.88973 47 1 24 1 1.51235 48 1 24 2 8.88234 49 1 25 1 1.87448 50 1 25 2 8.89188 51 1 26 1 1.81469 52 1 26 2 8.88657 53 1 27 1 8.5301 54 1 27 2 8.3975 55 1 28 1 8.39593 56 1 28 2 8.51837 57 1 29 1 2.90951 58 1 29 2 8.4015 59 1 30 1 1.65276 60 1 30 2 8.39789 61 1 31 1 1.97815 62 1 31 2 2.17707 63 1 32 1 2.17025 64 1 32 2 1.9867 65 1 33 1 1.97896 66 1 33 2 2.46874 67 1 34 1 2.63557 68 1 34 2 2.21808 69 1 35 1 2.23569 70 1 35 2 2.6488 71 1 36 1 2.20053 72 1 36 2 4.15326 73 1 37 1 1.87462 74 1 37 2 8.52172 75 1 38 1 1.81233 76 1 38 2 8.52111 77 1 39 1 1.51927 78 1 39 2 8.51533 79 1 40 1 7.91215 80 1 40 2 7.67587 81 1 41 1 7.91342 82 1 41 2 7.80279 83 1 42 1 7.80118 84 1 42 2 7.92253 85 1 43 1 7.6833 86 1 43 2 7.9171 87 1 44 1 3.98207 88 1 44 2 7.66922 89 1 45 1 4.11322 90 1 45 2 3.84226 91 1 46 1 4.11148 92 1 46 2 3.92264 93 1 47 1 3.91902 94 1 47 2 4.12293 95 1 48 1 3.84249 96 1 48 2 4.12247 97 1 49 1 3.84339 98 1 49 2 3.921 99 1 50 1 3.91849 100 1 50 2 3.84143 101 1 51 1 4.05723 102 1 51 2 3.95878 103 1 52 1 3.97115 104 1 52 2 4.05611 105 1 53 1 4.0539 106 1 53 2 8.18373 107 1 54 1 3.97034 108 1 54 2 8.18577 109 1 55 1 4.11598 110 1 55 2 7.91768 111 1 56 1 3.92139 112 1 56 2 7.92072 113 1 57 1 3.84885 114 1 57 2 7.91835 115 1 58 1 4.33606 116 1 58 2 8.52151 117 1 59 1 0.60715 118 1 59 2 8.09454 119 1 60 1 0.80748 120 1 60 2 8.09525 121 1 61 1 2.06746 122 1 61 2 8.097 123 1 62 1 2.07688 124 1 62 2 3.41632 125 1 63 1 0.79973 126 1 63 2 3.41632 127 1 64 1 0.6109 128 1 64 2 3.41536 129 1 65 1 0.7982 130 1 65 2 0.61315 131 1 66 1 7.0438 132 1 66 2 6.97726 133 1 67 1 6.98198 134 1 67 2 7.05015 135 1 68 1 8.42267 136 1 68 2 7.05563 137 1 69 1 7.0582 138 1 69 2 8.41737 139 1 70 1 3.2419 140 1 70 2 7.05895 141 1 71 1 3.09548 142 1 71 2 7.05668 143 1 72 1 3.23645 144 1 72 2 8.42343 145 1 73 1 3.09585 146 1 73 2 8.42273 147 1 74 1 3.24019 148 1 74 2 3.09313 149 1 75 1 3.08947 150 1 75 2 3.24362 151 1 76 1 4.13385 152 1 76 2 7.05494 153 1 77 1 4.13406 154 1 77 2 3.24179 155 1 78 1 4.13174 156 1 78 2 3.0883 157 1 79 1 3.23328 158 1 79 2 4.1402 159 1 80 1 3.10068 160 1 80 2 4.14883 161 1 81 1 2.00598 162 1 81 2 3.23003 163 1 82 1 1.83339 164 1 82 2 3.23014 165 1 83 1 1.76437 166 1 83 2 3.22798 167 1 84 1 3.2282 168 1 84 2 1.76248 169 1 85 1 3.23018 170 1 85 2 1.83168 171 1 86 1 3.22252 172 1 86 2 1.98221 173 1 87 1 2.00012 174 1 87 2 4.23844 175 1 88 1 1.76654 176 1 88 2 4.23586 177 1 89 1 1.83143 178 1 89 2 4.23906 179 1 90 1 2.02117 180 1 90 2 1.83598 181 1 91 1 2.01635 182 1 91 2 1.75812 183 1 92 1 1.75418 184 1 92 2 2.01658 185 1 93 1 1.82778 186 1 93 2 2.01313 187 1 94 1 4.25336 188 1 94 2 2.46743 189 1 95 1 2.46746 190 1 95 2 4.2543 191 1 96 1 2.16382 192 1 96 2 4.25792 193 1 97 1 3.41511 194 1 97 2 0.79814 195 1 98 1 3.41553 196 1 98 2 0.60685 197 1 99 1 3.41683 198 1 99 2 2.08014 199 1 100 1 3.04533 200 1 100 2 2.78526 201 1 101 1 2.76028 202 1 101 2 3.03694 203 1 102 1 0.61459 204 1 102 2 7.05053 205 1 103 1 0.80175 206 1 103 2 3.31197 207 1 104 1 0.6176 208 1 104 2 3.3161 209 1 105 1 0.87537 210 1 105 2 3.31396 211 1 106 1 1.08189 212 1 106 2 3.31126 213 1 107 1 0.87814 214 1 107 2 1.08154 215 1 108 1 1.08445 216 1 108 2 0.882 217 1 109 1 1.08254 218 1 109 2 8.39994 219 1 110 1 0.88342 220 1 110 2 8.39927 221 1 111 1 3.3131 222 1 111 2 8.39778 223 1 112 1 2.11601 224 1 112 2 3.31276 225 1 113 1 2.10059 226 1 113 2 8.3938 227 1 114 1 3.31411 228 1 114 2 7.05828 229 1 115 1 3.31188 230 1 115 2 8.09515 231 1 116 1 3.41429 232 1 116 2 8.09402 233 1 117 1 4.12811 234 1 117 2 8.09713 235 1 118 1 8.09878 236 1 118 2 8.18517 237 1 119 1 8.17817 238 1 119 2 8.09441 239 1 120 1 4.32084 240 1 120 2 1.54253 241 1 121 1 1.53365 242 1 121 2 4.31779 243 1 122 1 4.31603 244 1 122 2 8.14985 245 1 123 1 1.54079 246 1 123 2 8.14892 247 1 124 1 3.23911 248 1 124 2 4.31175 249 1 125 1 3.09803 250 1 125 2 4.31591 251 1 126 1 4.32346 252 1 126 2 3.23736 253 1 127 1 4.31431 254 1 127 2 3.0752 255 1 128 1 0.61442 256 1 128 2 0.78838 257 1 129 1 3.98642 258 1 129 2 8.48996 259 1 130 1 3.31631 260 1 130 2 8.42909 261 1 131 1 3.23792 262 1 131 2 8.38917 263 1 132 1 1.43804 264 1 132 2 3.98511 265 1 133 1 0.8182 266 1 133 2 3.9839 267 1 134 1 1.43949 268 1 134 2 8.49386 269 1 135 1 0.81938 270 1 135 2 8.4948 271 1 136 1 3.98761 272 1 136 2 8.09954 273 1 137 1 8.48455 274 1 137 2 8.09689 275 1 138 1 8.09565 276 1 138 2 8.48684 277 1 139 1 3.66344 278 1 139 2 2.04887 279 1 140 1 3.66442 280 1 140 2 1.86935 281 1 141 1 3.66748 282 1 141 2 1.04449 283 1 142 1 3.66715 284 1 142 2 0.83071 285 1 143 1 2.03878 286 1 143 2 3.66798 287 1 144 1 0.83484 288 1 144 2 3.6677 289 1 145 1 1.05354 290 1 145 2 3.6719 291 1 146 1 1.84493 292 1 146 2 3.66956 293 1 147 1 0.9823 294 1 147 2 8.39575 295 1 148 1 0.98617 296 1 148 2 8.52188 297 1 149 1 1.83866 298 1 149 2 7.05884 299 1 150 1 2.03956 300 1 150 2 7.07403 301 1 151 1 0.83337 302 1 151 2 7.05712 303 1 152 1 0.84317 304 1 152 2 2.04989 305 1 153 1 1.05449 306 1 153 2 2.05151 307 1 154 1 0.84099 308 1 154 2 1.06402 309 1 155 1 3.98313 310 1 155 2 1.08334 311 1 156 1 3.98052 312 1 156 2 0.99695 313 1 157 1 3.98313 314 1 157 2 1.08334 315 1 158 1 3.94139 316 1 158 2 1.04377 317 1 159 1 3.94494 318 1 159 2 0.96006 319 1 160 1 3.67026 320 1 160 2 7.07603 321 1 161 1 3.98323 322 1 161 2 2.26227 323 1 162 1 3.94428 324 1 162 2 2.23219 325 1 163 1 3.94562 326 1 163 2 7.49902 327 1 164 1 0.98682 328 1 164 2 7.49886 329 1 165 1 1.04435 330 1 165 2 7.49675 331 1 166 1 2.24453 332 1 166 2 7.49484 333 1 167 1 1.07684 334 1 167 2 7.06126 335 1 168 1 4.32065 336 1 168 2 7.05195 337 1 169 1 1.07695 338 1 169 2 3.22843 339 1 170 1 1.0857 340 1 170 2 2.26145 341 1 171 1 0.99704 342 1 171 2 2.26078 343 1 172 1 1.08594 344 1 172 2 3.98397 345 1 173 1 0.99762 346 1 173 2 3.97995 347 1 174 1 0.61981 348 1 174 2 2.08809 349 1 175 1 0.81113 350 1 175 2 2.09239 351 1 176 1 3.31422 352 1 176 2 0.8735 353 1 177 1 3.31322 354 1 177 2 1.07801 355 1 178 1 3.31283 356 1 178 2 0.6065 357 1 179 1 3.31505 358 1 179 2 2.0572 359 1 180 1 2.05846 360 1 180 2 3.31614 361 1 181 1 3.30922 362 1 181 2 0.79987 363 1 182 1 2.265 364 1 182 2 3.97862 365 1 183 1 3.22759 366 1 183 2 4.23561 367 1 184 1 2.26313 368 1 184 2 1.08421 369 1 185 1 2.25945 370 1 185 2 0.9945 371 1 186 1 2.05739 372 1 186 2 0.60962 373 1 187 1 2.06767 374 1 187 2 0.80162 375 1 188 1 0.83557 376 1 188 2 3.09672 377 1 189 1 0.83513 378 1 189 2 3.23482 379 1 190 1 3.981144 380 1 190 2 7.9405403 381 1 191 1 2.26078 382 1 191 2 7.92035 383 1 192 1 1.08518 384 1 192 2 7.91645 385 1 193 1 0.99949 386 1 193 2 7.91401 387 1 194 1 0.89008 388 1 194 2 7.80608 389 1 195 1 1.83301 390 1 195 2 7.80628 391 1 196 1 4.23731 392 1 196 2 7.80707 393 1 197 1 2.75575 394 1 197 2 4.24569 395 1 198 1 1.54235 396 1 198 2 7.05585 397 1 199 1 1.81914 398 1 199 2 8.34913 399 1 200 1 1.5466 400 1 200 2 8.34668 401 1 201 1 0.81959 402 1 201 2 8.34612 403 1 202 1 3.65346 404 1 202 2 4.14616 405 1 203 1 4.13825 406 1 203 2 4.2365 407 1 204 1 2.46861 408 1 204 2 3.98014 409 1 205 1 0.82629 410 1 205 2 4.13999 411 1 206 1 3.41118 412 1 206 2 4.14047 413 1 207 1 2.61053 414 1 207 2 8.40436 415 1 208 1 4.21034 416 1 208 2 8.39939 417 1 209 1 2.61488 418 1 209 2 4.21819 419 1 210 1 2.09057 420 1 210 2 4.21461 421 1 211 1 4.20873 422 1 211 2 2.62549 423 1 212 1 2.0947 424 1 212 2 2.63018 425 1 213 1 2.64044 426 1 213 2 2.09546 427 1 214 1 4.20731 428 1 214 2 2.10414 429 1 215 1 4.20414 430 1 215 2 1.04132 431 1 216 1 4.20449 432 1 216 2 0.94659 433 1 217 1 3.84678 434 1 217 2 8.40643 435 1 218 1 8.39255 436 1 218 2 7.91129 437 1 219 1 7.91894 438 1 219 2 8.39359 439 1 220 1 2.10127 440 1 220 2 8.39352 441 1 221 1 2.09512 442 1 221 2 7.92945 443 1 222 1 2.10206 444 1 222 2 3.84356 445 1 223 1 3.22977 446 1 223 2 1.08295 447 1 224 1 1.82866 448 1 224 2 8.13776 449 1 225 1 4.11569 450 1 225 2 8.00073 451 1 226 1 7.99979 452 1 226 2 7.91488 453 1 227 1 7.91721 454 1 227 2 8.00204 455 1 228 1 4.11003 456 1 228 2 0.98576 457 1 229 1 4.10698 458 1 229 2 0.92383 459 1 230 1 3.84202 460 1 230 2 7.99736 461 1 231 1 3.92392 462 1 231 2 8.00204 463 1 232 1 0.9937 464 1 232 2 1.84494 465 1 233 1 1.83177 466 1 233 2 7.9953 467 1 234 1 4.20702 468 1 234 2 8.00309 469 1 235 1 2.64088 470 1 235 2 7.92232 471 1 236 1 4.14185 472 1 236 2 8.52061 473 1 237 1 2.22622 474 1 237 2 8.5248 475 1 238 1 2.24436 476 1 238 2 7.99616 477 1 239 1 1.04275 478 1 239 2 2.22696 479 1 240 1 0.94651 480 1 240 2 2.23325 481 1 241 1 1.82128 482 1 241 2 4.14748 483 1 242 1 1.08231 484 1 242 2 4.14932 485 1 243 1 2.11073 486 1 243 2 1.08086 487 1 244 1 2.11232 488 1 244 2 0.87945 489 1 245 1 4.32782 490 1 245 2 8.4628 491 1 246 1 4.33319 492 1 246 2 8.41364 493 1 247 1 1.64013 494 1 247 2 4.11165 495 1 248 1 0.98435 496 1 248 2 4.10865 497 1 249 1 4.07656 498 1 249 2 8.39548 499 1 250 1 4.11075 500 1 250 2 8.45899 501 1 251 1 3.41549 502 1 251 2 8.48328 503 1 252 1 2.23801 504 1 252 2 4.2118 505 1 253 1 3.30884 506 1 253 2 8.48632 507 1 254 1 3.23659 508 1 254 2 8.48269 509 1 255 1 7.68684 510 1 255 2 7.50176 511 1 256 1 7.49496 512 1 256 2 7.68283 513 1 257 1 2.24766 514 1 257 2 7.67668 515 1 258 1 0.88918 516 1 258 2 7.67676 517 1 259 1 1.62033 518 1 259 2 7.67487 519 1 260 1 0.88321 520 1 260 2 4.14783 521 1 261 1 1.54151 522 1 261 2 4.1394 523 1 262 1 0.98191 524 1 262 2 7.67674 525 1 263 1 3.97609 526 1 263 2 7.81167 527 1 264 1 3.84144 528 1 264 2 7.68304 529 1 265 1 4.19382 530 1 265 2 7.50673 531 1 266 1 2.46969 532 1 266 2 2.2624 533 1 267 1 2.27333 534 1 267 2 2.49212 535 1 268 1 1.97289 536 1 268 2 3.98535 537 1 269 1 2.64441 538 1 269 2 4.14912 539 1 270 1 4.12557 540 1 270 2 8.39683 541 1 271 1 4.13042 542 1 271 2 7.50572 543 1 272 1 2.90435 544 1 272 2 4.15782 545 1 273 1 2.90301 546 1 273 2 4.09698 547 1 274 1 2.45012 548 1 274 2 1.97227 549 1 275 1 4.15249 550 1 275 2 2.24612 551 1 276 1 3.84964 552 1 276 2 2.09838 553 1 277 1 1.98424 554 1 277 2 4.14449 555 1 278 1 3.64502 556 1 278 2 4.23704 557 1 279 1 4.13037 558 1 279 2 1.53854 559 1 280 1 0.98372 560 1 280 2 1.77136 561 1 281 1 0.60234 562 1 281 2 8.48646 563 1 282 1 1.97991 564 1 282 2 1.07992 565 1 283 1 1.97653 566 1 283 2 0.99484 567 1 284 1 3.98576 568 1 284 2 1.82403 569 1 285 1 3.98428 570 1 285 2 1.53771 571 1 286 1 3.98644 572 1 286 2 0.81598 573 1 287 1 1.82583 574 1 287 2 1.53928 575 1 288 1 1.53723 576 1 288 2 1.82021 577 1 289 1 1.44375 578 1 289 2 4.14427 579 1 290 1 3.99278 580 1 290 2 8.34503 581 1 291 1 8.35062 582 1 291 2 8.09724 583 1 292 1 8.09304 584 1 292 2 8.35361 585 1 293 1 1.823 586 1 293 2 8.09332 587 1 294 1 1.54729 588 1 294 2 8.09415 589 1 295 1 0.61124 590 1 295 2 8.35065 591 1 296 1 0.88993 592 1 296 2 8.3448 593 1 297 1 1.8263 594 1 297 2 3.98167 595 1 298 1 1.53888 596 1 298 2 3.97503 597 1 299 1 3.98025 598 1 299 2 1.98279 599 1 300 1 3.98355 600 1 300 2 2.46502 601 1 301 1 2.00534 602 1 301 2 7.49047 603 1 302 1 1.83011 604 1 302 2 7.48619 605 1 303 1 0.97603 606 1 303 2 7.0501 607 1 304 1 0.89401 608 1 304 2 7.05322 609 1 305 1 0.9944 610 1 305 2 8.00605 611 1 306 1 1.83758 612 1 306 2 7.67858 613 1 307 1 3.10125 614 1 307 2 8.48008 615 1 308 1 1.07276 616 1 308 2 0.6098 617 1 309 1 3.97114 618 1 309 2 0.60453 619 1 310 1 4.13238 620 1 310 2 0.60247 621 1 311 1 3.92359 622 1 311 2 4.22545 623 1 312 1 3.64008 624 1 312 2 8.1799 625 1 313 1 4.2118 626 1 313 2 7.93415 627 1 314 1 4.14066 628 1 314 2 1.83166 629 1 315 1 1.4407 630 1 315 2 0.82986 631 1 316 1 0.82984 632 1 316 2 1.43162 633 1 317 1 0.86235 634 1 317 2 0.61203 635 1 318 1 0.79284 636 1 318 2 1.05736 637 1 319 1 3.01161 638 1 319 2 1.4957 639 1 320 1 2.66706 640 1 320 2 2.50532 641 1 321 1 2.51754 642 1 321 2 2.67668 643 1 322 1 2.6663 644 1 322 2 2.2848 645 1 323 1 2.29568 646 1 323 2 2.68406 647 1 324 1 2.52464 648 1 324 2 2.28964 649 1 325 1 2.29169 650 1 325 2 2.53291 651 1 326 1 2.5189 652 1 326 2 4.14179 653 1 327 1 4.14573 654 1 327 2 2.64819 655 1 328 1 4.13356 656 1 328 2 2.50818 657 1 329 1 2.64441 658 1 329 2 4.14912 659 1 330 1 4.1474 660 1 330 2 2.29034 661 1 331 1 2.27407 662 1 331 2 4.14568 663 1 332 1 2.65395 664 1 332 2 8.39203 665 1 333 1 2.51 666 1 333 2 8.38039 667 1 334 1 2.30435 668 1 334 2 8.37955 669 1 335 1 3.41615 670 1 335 2 8.37899 671 1 336 1 2.47258 672 1 336 2 7.90424 673 1 337 1 4.13383 674 1 337 2 8.37338 675 1 338 1 2.65663 676 1 338 2 3.41381 677 1 339 1 2.51814 678 1 339 2 3.41365 679 1 340 1 3.41333 680 1 340 2 2.51277 681 1 341 1 3.42483 682 1 341 2 2.66446 683 1 342 1 8.39861 684 1 342 2 8.09871 685 1 343 1 8.0946 686 1 343 2 8.39016 687 1 344 1 2.27604 688 1 344 2 3.41739 689 1 345 1 4.34141 690 1 345 2 2.8932 691 1 346 1 3.64205 692 1 346 2 3.98369 693 1 347 1 3.9793 694 1 347 2 3.64603 695 1 348 1 2.26345 696 1 348 2 3.65008 697 1 349 1 1.0081 698 1 349 2 3.64601 699 1 350 1 1.08461 700 1 350 2 3.64539 701 1 351 1 1.72181 702 1 351 2 3.01611 703 1 352 1 1.49906 704 1 352 2 3.00715 705 1 353 1 1.72406 706 1 353 2 4.33346 707 1 354 1 1.47918 708 1 354 2 4.33257 709 1 355 1 2.75341 710 1 355 2 2.992 711 1 356 1 1.55765 712 1 356 2 3.65091 713 1 357 1 0.88987 714 1 357 2 4.28843 715 1 358 1 1.61271 716 1 358 2 4.28462 717 1 359 1 1.82669 718 1 359 2 4.2904 719 1 360 1 0.89551 720 1 360 2 3.65096 721 1 361 1 0.8914 722 1 361 2 1.83939 723 1 362 1 1.6233 724 1 362 2 1.82481 725 1 363 1 0.88828 726 1 363 2 1.60968 727 1 364 1 0.92853 728 1 364 2 1.76682 729 1 365 1 1.27813 730 1 365 2 7.66988 731 1 366 1 4.12039 732 1 366 2 7.68056 733 1 367 1 3.84562 734 1 367 2 8.15525 735 1 368 1 1.28842 736 1 368 2 3.85222 737 1 369 1 1.66027 738 1 369 2 3.84856 739 1 370 1 0.88977 740 1 370 2 3.85529 741 1 371 1 0.83975 742 1 371 2 3.84591 743 1 372 1 0.83892 744 1 372 2 7.67761 745 1 373 1 1.05295 746 1 373 2 3.85199 747 1 374 1 0.9553 748 1 374 2 3.85118 749 1 375 1 2.03644 750 1 375 2 3.85048 751 1 376 1 1.83516 752 1 376 2 3.84086 753 1 377 1 0.89138 754 1 377 2 2.25758 755 1 378 1 1.81923 756 1 378 2 4.33777 757 1 379 1 1.28314 758 1 379 2 1.66785 759 1 380 1 0.87339 760 1 380 2 1.66862 761 1 381 1 0.92039 762 1 381 2 1.67123 763 1 382 1 4.29611 764 1 382 2 7.93104 765 1 383 1 4.29611 766 1 383 2 7.80073 767 1 384 1 3.64816 768 1 384 2 7.92254 769 1 385 1 1.61634 770 1 385 2 7.92756 771 1 386 1 1.83462 772 1 386 2 7.9244 773 1 387 1 0.89267 774 1 387 2 7.92706 775 1 388 1 2.2587 776 1 388 2 7.80931 777 1 389 1 1.60671 778 1 389 2 7.80831 779 1 390 1 1.09545 780 1 390 2 7.82334 781 1 391 1 0.99949 782 1 391 2 7.81979 783 1 392 1 0.81252 784 1 392 2 8.17284 785 1 393 1 1.08307 786 1 393 2 8.17309 787 1 394 1 1.43926 788 1 394 2 8.38481 789 1 395 1 3.6539 790 1 395 2 8.40211 791 1 396 1 3.65391 792 1 396 2 8.48417 793 1 397 1 4.13811 794 1 397 2 7.81466 795 1 398 1 3.97932 796 1 398 2 4.24479 797 1 399 1 8.15403 798 1 399 2 8.49331 799 1 400 1 0.97786 800 1 400 2 2.62689 801 1 401 1 1.81985 802 1 401 2 2.8896 803 1 402 1 2.14969 804 1 402 2 3.9779 805 1 403 1 1.83866 806 1 403 2 7.05884 807 1 404 1 3.97891 808 1 404 2 8.61583 809 1 405 1 3.64385 810 1 405 2 8.61534 811 1 406 1 2.27514 812 1 406 2 8.62287 813 1 407 1 1.88237 814 1 407 2 8.62974 815 1 408 1 1.96816 816 1 408 2 8.62353 817 1 409 1 1.07534 818 1 409 2 8.62359 819 1 410 1 0.89095 820 1 410 2 8.61841 821 1 411 1 0.8088 822 1 411 2 8.62472 823 1 412 1 1.81157 824 1 412 2 3.01416 825 1 413 1 3.01954 826 1 413 2 4.15085 827 1 414 1 2.10021 828 1 414 2 4.14762 829 1 415 1 1.82476 830 1 415 2 4.33674 831 1 416 1 3.98812 832 1 416 2 8.36798 833 1 417 1 0.89478 834 1 417 2 8.176 835 1 418 1 2.26359 836 1 418 2 3.97783 837 1 419 1 2.6428 838 1 419 2 4.27577 839 1 420 1 0.99364 840 1 420 2 4.28608 841 1 421 1 1.63599 842 1 421 2 4.21078 843 1 422 1 0.89326 844 1 422 2 3.98141 845 1 423 1 1.0873 846 1 423 2 2.46762 847 1 424 1 0.99468 848 1 424 2 2.46628 849 1 425 1 0.83211 850 1 425 2 1.81528 851 1 426 1 0.61752 852 1 426 2 8.39835 853 1 427 1 2.00419 854 1 427 2 7.81522 855 1 428 1 0.89864 856 1 428 2 3.08746 857 1 429 1 2.25964 858 1 429 2 4.28667 859 1 430 1 1.63608 860 1 430 2 7.47931 861 1 431 1 0.87816 862 1 431 2 7.50068 863 1 432 1 3.64841 864 1 432 2 4.29702 865 1 433 1 0.89849 866 1 433 2 0.78916 867 1 434 1 1.53746 868 1 434 2 3.84717 869 1 435 1 1.83279 870 1 435 2 8.19025 871 1 436 1 3.40994 872 1 436 2 8.35038 873 1 437 1 1.43497 874 1 437 2 1.96088 875 1 438 1 0.88671 876 1 438 2 1.83883 877 1 439 1 3.99756 986 1 439 2 7.8153 987 1 stop_ ; save_ save_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode peak_list_2 _Spectral_peak_list.Entry_ID 16769 _Spectral_peak_list.ID 2 _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 1H-1H TOCSY' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Spectrometer_frequency _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Dataset_dimension _Spectral_dim.Dimension_name _Spectral_dim.ID_tolerance _Spectral_dim.Pattern _Spectral_dim.Relation _Spectral_dim.Precision 1 H 1 "" 1 9000.90039063 599.851989746 "" 1 1 "Hind" 0.0 "" "" 5 2 H 1 "" 2 8999.88769531 599.851989746 "" 2 2 "H1" 0.0 "" "" 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Type _Peak.Status _Peak.Flag _Peak.Label_corner 0 1.0 "" compound 0 0 ne 1 1.0 "" compound 0 0 ne 2 1.0 "" compound 0 0 ne 3 1.0 "" compound 0 0 ne 4 1.0 "" compound 0 0 ne 5 1.0 "" compound 0 0 ne 6 1.0 "" compound 0 0 ne 7 1.0 "" compound 0 0 ne 8 1.0 "" compound 0 0 ne 9 1.0 "" compound 0 0 ne 10 1.0 "" compound 0 0 ne 11 1.0 "" compound 0 0 ne 12 1.0 "" compound 0 0 ne 13 1.0 "" compound 0 0 ne 14 1.0 "" compound 0 0 ne 15 1.0 "" compound 0 0 ne 16 1.0 "" compound 0 0 ne 17 1.0 "" compound 0 0 ne 18 1.0 "" compound 0 0 ne 19 1.0 "" compound 0 0 ne 20 1.0 "" compound 0 0 ne 21 1.0 "" compound 0 0 ne 22 1.0 "" compound 0 0 ne 23 1.0 "" compound 0 0 ne 24 1.0 "" compound 0 0 ne 25 1.0 "" compound 0 0 ne 26 1.0 "" compound 0 0 ne 27 1.0 "" compound 0 0 ne 28 1.0 "" compound 0 0 ne 29 1.0 "" compound 0 0 ne 30 1.0 "" compound 0 0 ne 31 1.0 "" compound 0 0 ne 32 1.0 "" compound 0 0 ne 33 1.0 "" compound 0 0 ne 34 1.0 "" compound 0 0 ne 35 1.0 "" compound 0 0 ne 36 1.0 "" compound 0 0 ne 37 1.0 "" compound 0 0 ne 38 1.0 "" compound 0 0 ne 39 1.0 "" compound 0 0 ne 40 1.0 "" compound 0 0 ne 41 1.0 "" compound 0 0 ne 42 1.0 "" compound 0 0 ne 43 1.0 "" compound 0 0 ne 44 1.0 "" compound 0 0 ne 45 1.0 "" compound 0 0 ne 46 1.0 "" compound 0 0 ne 47 1.0 "" compound 0 0 ne 48 1.0 "" compound 0 0 ne 49 1.0 "" compound 0 0 ne 50 1.0 "" compound 0 0 ne 51 1.0 "" compound 0 0 ne 52 1.0 "" compound 0 0 ne stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method 0 0.0 0.0 height 0 0.0 0.0 volume 1 0.0863 0.0 height 1 0.0863 0.0 volume 2 0.3895 0.0 height 2 0.3895 0.0 volume 3 0.5621 0.0 height 3 0.5621 0.0 volume 4 0.1942 0.0 height 4 0.1942 0.0 volume 5 2.5515 0.0 height 5 2.5515 0.0 volume 6 0.1167 0.0 height 6 0.1167 0.0 volume 7 0.1372 0.0 height 7 0.1372 0.0 volume 8 0.4148 0.0 height 8 0.4148 0.0 volume 9 0.5791 0.0 height 9 0.5791 0.0 volume 10 0.7855 0.0 height 10 0.7855 0.0 volume 11 0.7587 0.0 height 11 0.7587 0.0 volume 12 0.8553 0.0 height 12 0.8553 0.0 volume 13 1.3617 0.0 height 13 1.3617 0.0 volume 14 1.4065 0.0 height 14 1.4065 0.0 volume 15 0.5618 0.0 height 15 0.5618 0.0 volume 16 1.9717 0.0 height 16 1.9717 0.0 volume 17 0.6708 0.0 height 17 0.6708 0.0 volume 18 0.8139 0.0 height 18 0.8139 0.0 volume 19 2.4623 0.0 height 19 2.4623 0.0 volume 20 0.5782 0.0 height 20 0.5782 0.0 volume 21 0.6476 0.0 height 21 0.6476 0.0 volume 22 0.1106 0.0 height 22 0.1106 0.0 volume 23 0.7928 0.0 height 23 0.7928 0.0 volume 24 0.9255 0.0 height 24 0.9255 0.0 volume 25 0.7898 0.0 height 25 0.7898 0.0 volume 26 1.1257 0.0 height 26 1.1257 0.0 volume 27 1.1626 0.0 height 27 1.1626 0.0 volume 28 1.4247 0.0 height 28 1.4247 0.0 volume 29 2.4914 0.0 height 29 2.4914 0.0 volume 30 2.6323 0.0 height 30 2.6323 0.0 volume 31 1.2445 0.0 height 31 1.2445 0.0 volume 32 0.104 0.0 height 32 0.104 0.0 volume 33 0.0599 0.0 height 33 0.0599 0.0 volume 34 4.1667 0.0 height 34 4.1667 0.0 volume 35 2.2505 0.0 height 35 2.2505 0.0 volume 36 0.5784 0.0 height 36 0.5784 0.0 volume 37 0.3641 0.0 height 37 0.3641 0.0 volume 38 0.9746 0.0 height 38 0.9746 0.0 volume 39 0.2984 0.0 height 39 0.2984 0.0 volume 40 0.2869 0.0 height 40 0.2869 0.0 volume 41 1.3177 0.0 height 41 1.3177 0.0 volume 42 0.3843 0.0 height 42 0.3843 0.0 volume 43 0.3495 0.0 height 43 0.3495 0.0 volume 44 0.611 0.0 height 44 0.611 0.0 volume 45 0.0595 0.0 height 45 0.0595 0.0 volume 46 0.0647 0.0 height 46 0.0647 0.0 volume 47 0.1905 0.0 height 47 0.1905 0.0 volume 48 0.0989 0.0 height 48 0.0989 0.0 volume 49 0.1056 0.0 height 49 0.1056 0.0 volume 50 0.0485 0.0 height 50 0.0485 0.0 volume 51 0.1507 0.0 height 51 0.1507 0.0 volume 52 0.2053 0.0 height 52 0.2053 0.0 volume stop_ loop_ _Peak_char.Peak_ID _Peak_char.Peak_contribution_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Bounding_box_val _Peak_char.Bounding_box_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Derivation_method_ID _Peak_char.Peak_error _Peak_char.Detail _Peak_char.Coupling_detail 0 0 1 4.3732 . 0.07238 . 18.52343 . . . . . 0 ++ "" "0.0" 0 0 2 8.07601 . 0.0548 . 18.409458 . . . . . 0 ++ "" "0.0" 1 0 1 3.22866 . 0.02163 . 14.414443 . . . . . 0 ++ "" "0.0" 1 0 2 8.07574 . 0.02735 . 11.481167 . . . . . 0 ++ "" "0.0" 2 0 1 1.93511 . 0.05302 . 19.351225 . . . . . 0 ++ "" "0.0" 2 0 2 8.07634 . 0.05284 . 20.077047 . . . . . 0 ++ "" "0.0" 3 0 1 1.80334 . 0.06725 . 23.880108 . . . . . 0 ++ "" "0.0" 3 0 2 8.07613 . 0.05402 . 19.285242 . . . . . 0 ++ "" "0.0" 4 0 1 1.66905 . 0.06662 . 26.201536 . . . . . 0 ++ "" "0.0" 4 0 2 8.07646 . 0.0439 . 19.117283 . . . . . 0 ++ "" "0.0" 5 0 1 3.22974 . 0.05713 . 14.372454 . . . . . 0 ++ "" "0.0" 5 0 2 7.30489 . 0.07558 . 19.783117 . . . . . 0 ++ "" "0.0" 6 0 1 1.93175 . 0.05007 . 24.88186 . . . . . 0 ++ "" "0.0" 6 0 2 7.30553 . 0.03737 . 19.687143 . . . . . 0 ++ "" "0.0" 7 0 1 1.8026 . 0.0488 . 23.736143 . . . . . 0 ++ "" "0.0" 7 0 2 7.3064 . 0.03976 . 19.4472 . . . . . 0 ++ "" "0.0" 8 0 1 1.67347 . 0.08814 . 34.17357 . . . . . 0 ++ "" "0.0" 8 0 2 7.30419 . 0.05592 . 18.35547 . . . . . 0 ++ "" "0.0" 9 0 1 4.37311 . 0.04962 . 14.246485 . . . . . 0 ++ "" "0.0" 9 0 2 3.22883 . 0.05384 . 17.491684 . . . . . 0 ++ "" "0.0" 10 0 1 4.37304 . 0.04282 . 14.012543 . . . . . 0 ++ "" "0.0" 10 0 2 1.93327 . 0.05727 . 19.867098 . . . . . 0 ++ "" "0.0" 11 0 1 4.36941 . 0.0631 . 25.787636 . . . . . 0 ++ "" "0.0" 11 0 2 1.80103 . 0.06786 . 26.819382 . . . . . 0 ++ "" "0.0" 12 0 1 4.37331 . 0.04709 . 15.050286 . . . . . 0 ++ "" "0.0" 12 0 2 1.67071 . 0.08773 . 35.607216 . . . . . 0 ++ "" "0.0" 13 0 1 3.22838 . 0.05492 . 18.259495 . . . . . 0 ++ "" "0.0" 13 0 2 1.92847 . 0.07252 . 28.750904 . . . . . 0 ++ "" "0.0" 14 0 1 3.23074 . 0.05562 . 16.963814 . . . . . 0 ++ "" "0.0" 14 0 2 1.80078 . 0.08381 . 27.251276 . . . . . 0 ++ "" "0.0" 15 0 1 1.92561 . 0.06098 . 25.33775 . . . . . 0 ++ "" "0.0" 15 0 2 1.80384 . 0.06228 . 28.924864 . . . . . 0 ++ "" "0.0" 16 0 1 3.22913 . 0.05785 . 18.127527 . . . . . 0 ++ "" "0.0" 16 0 2 1.6678 . 0.10741 . 38.52249 . . . . . 0 ++ "" "0.0" 17 0 1 1.93111 . 0.06278 . 27.203287 . . . . . 0 ++ "" "0.0" 17 0 2 1.66518 . 0.0787 . 36.111088 . . . . . 0 ++ "" "0.0" 18 0 1 1.80489 . 0.10257 . 26.267519 . . . . . 0 ++ "" "0.0" 18 0 2 1.65963 . 0.09559 . 31.516224 . . . . . 0 ++ "" "0.0" 19 0 1 4.2075 . 0.06684 . 21.750633 . . . . . 0 ++ "" "0.0" 19 0 2 7.87489 . 0.05501 . 14.816344 . . . . . 0 ++ "" "0.0" 20 0 1 1.86154 . 0.05113 . 15.788104 . . . . . 0 ++ "" "0.0" 20 0 2 7.87546 . 0.05576 . 17.581661 . . . . . 0 ++ "" "0.0" 21 0 1 1.73958 . 0.05489 . 18.409458 . . . . . 0 ++ "" "0.0" 21 0 2 7.8753 . 0.05549 . 16.723873 . . . . . 0 ++ "" "0.0" 22 0 1 1.4418 . 0.04396 . 18.457445 . . . . . 0 ++ "" "0.0" 22 0 2 7.87463 . 0.04222 . 19.033304 . . . . . 0 ++ "" "0.0" 23 0 1 4.20738 . 0.03416 . 19.819109 . . . . . 0 ++ "" "0.0" 23 0 2 1.85436 . 0.04973 . 29.140808 . . . . . 0 ++ "" "0.0" 24 0 1 4.20717 . 0.03725 . 19.315235 . . . . . 0 ++ "" "0.0" 24 0 2 1.7361 . 0.04019 . 21.348732 . . . . . 0 ++ "" "0.0" 25 0 1 4.20734 . 0.03019 . 17.46169 . . . . . 0 ++ "" "0.0" 25 0 2 1.69241 . 0.04963 . 29.158806 . . . . . 0 ++ "" "0.0" 26 0 1 4.20735 . 0.04158 . 19.819109 . . . . . 0 ++ "" "0.0" 26 0 2 1.42013 . 0.04711 . 21.918592 . . . . . 0 ++ "" "0.0" 27 0 1 1.85633 . 0.02411 . 10.125502 . . . . . 0 ++ "" "0.0" 27 0 2 1.69346 . 0.04065 . 17.065788 . . . . . 0 ++ "" "0.0" 28 0 1 1.85832 . 0.03376 . 21.876602 . . . . . 0 ++ "" "0.0" 28 0 2 1.42102 . 0.03084 . 19.885092 . . . . . 0 ++ "" "0.0" 29 0 1 3.01732 . 0.04766 . 16.154015 . . . . . 0 ++ "" "0.0" 29 0 2 1.42056 . 0.06652 . 22.512445 . . . . . 0 ++ "" "0.0" 30 0 1 1.69035 . 0.05644 . 20.778872 . . . . . 0 ++ "" "0.0" 30 0 2 1.41838 . 0.06504 . 26.105558 . . . . . 0 ++ "" "0.0" 31 0 1 1.73322 . 0.04396 . 18.457445 . . . . . 0 ++ "" "0.0" 31 0 2 1.41193 . 0.05004 . 22.350485 . . . . . 0 ++ "" "0.0" 32 0 1 3.01816 . 0.0448 . 15.962062 . . . . . 0 ++ "" "0.0" 32 0 2 7.49305 . 0.14893 . 46.2066 . . . . . 0 ++ "" "0.0" 33 0 1 1.68405 . 0.06078 . 31.618198 . . . . . 0 ++ "" "0.0" 33 0 2 7.49253 . 0.07159 . 28.65493 . . . . . 0 ++ "" "0.0" 34 0 1 3.01689 . 0.0527 . 14.354458 . . . . . 0 ++ "" "0.0" 34 0 2 1.69526 . 0.11893 . 32.21805 . . . . . 0 ++ "" "0.0" 35 0 1 4.4197 . 0.05006 . 12.11701 . . . . . 0 ++ "" "0.0" 35 0 2 8.2003 . 0.05331 . 17.299732 . . . . . 0 ++ "" "0.0" 36 0 1 3.93082 . 0.09606 . 26.093561 . . . . . 0 ++ "" "0.0" 36 0 2 8.20016 . 0.04362 . 15.638142 . . . . . 0 ++ "" "0.0" 37 0 1 4.41856 . 0.04713 . 12.64488 . . . . . 0 ++ "" "0.0" 37 0 2 3.9294 . 0.06172 . 21.162779 . . . . . 0 ++ "" "0.0" 38 0 1 4.69625 . 0.05023 . 13.460678 . . . . . 0 ++ "" "0.0" 38 0 2 8.17253 . 0.05691 . 20.478947 . . . . . 0 ++ "" "0.0" 39 0 1 2.91812 . 0.04217 . 26.06357 . . . . . 0 ++ "" "0.0" 39 0 2 8.17316 . 0.02656 . 16.681883 . . . . . 0 ++ "" "0.0" 40 0 1 2.81222 . 0.03012 . 19.555176 . . . . . 0 ++ "" "0.0" 40 0 2 8.17226 . 0.02823 . 11.853075 . . . . . 0 ++ "" "0.0" 41 0 1 4.70314 . 0.04166 . 12.5788965 . . . . . 0 ++ "" "0.0" 41 0 2 8.25321 . 0.05555 . 21.228762 . . . . . 0 ++ "" "0.0" 42 0 1 2.87757 . 0.04396 . 18.457445 . . . . . 0 ++ "" "0.0" 42 0 2 8.2514 . 0.03505 . 18.655397 . . . . . 0 ++ "" "0.0" 43 0 1 2.83099 . 0.04097 . 22.344488 . . . . . 0 ++ "" "0.0" 43 0 2 8.25277 . 0.0331 . 18.35547 . . . . . 0 ++ "" "0.0" 44 0 1 4.3096 . 0.06806 . 21.246758 . . . . . 0 ++ "" "0.0" 44 0 2 8.12066 . 0.06407 . 20.017061 . . . . . 0 ++ "" "0.0" 45 0 1 2.16951 . 0.04085 . 20.137032 . . . . . 0 ++ "" "0.0" 45 0 2 8.1243 . 0.03532 . 16.393955 . . . . . 0 ++ "" "0.0" 46 0 1 2.05834 . 0.0789 . 36.033108 . . . . . 0 ++ "" "0.0" 46 0 2 8.11721 . 0.05354 . 22.188526 . . . . . 0 ++ "" "0.0" 47 0 1 3.2378 . 0.06127 . 29.848635 . . . . . 0 ++ "" "0.0" 47 0 2 7.4822 . 0.04799 . 24.845871 . . . . . 0 ++ "" "0.0" 48 0 1 2.06049 . 0.0735 . 29.61469 . . . . . 0 ++ "" "0.0" 48 0 2 8.1733 . 0.05128 . 21.534687 . . . . . 0 ++ "" "0.0" 49 0 1 2.18509 . 0.09374 . 44.089123 . . . . . 0 ++ "" "0.0" 49 0 2 8.17279 . 0.05128 . 21.534687 . . . . . 0 ++ "" "0.0" 50 0 1 2.49851 . 0.03039 . 26.789389 . . . . . 0 ++ "" "0.0" 50 0 2 8.17033 . 0.03315 . 26.267519 . . . . . 0 ++ "" "0.0" 51 0 1 2.5016 . 0.09812 . 31.048338 . . . . . 0 ++ "" "0.0" 51 0 2 8.12189 . 0.06249 . 22.356483 . . . . . 0 ++ "" "0.0" 52 0 1 4.30176 . 0.08957 . 27.287268 . . . . . 0 ++ "" "0.0" 52 0 2 8.17227 . 0.05128 . 21.534687 . . . . . 0 ++ "" "0.0" stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 0 1 4.3732 878 2 0 2 8.07601 879 2 1 1 3.22866 880 2 1 2 8.07574 881 2 2 1 1.93511 882 2 2 2 8.07634 883 2 3 1 1.80334 884 2 3 2 8.07613 885 2 4 1 1.66905 886 2 4 2 8.07646 887 2 5 1 3.22974 888 2 5 2 7.30489 889 2 6 1 1.93175 890 2 6 2 7.30553 891 2 7 1 1.8026 892 2 7 2 7.3064 893 2 8 1 1.67347 894 2 8 2 7.30419 895 2 9 1 4.37311 896 2 9 2 3.22883 897 2 10 1 4.37304 898 2 10 2 1.93327 899 2 11 1 4.36941 900 2 11 2 1.80103 901 2 12 1 4.37331 902 2 12 2 1.67071 903 2 13 1 3.22838 904 2 13 2 1.92847 905 2 14 1 3.23074 906 2 14 2 1.80078 907 2 15 1 1.92561 908 2 15 2 1.80384 909 2 16 1 3.22913 910 2 16 2 1.6678 911 2 17 1 1.93111 912 2 17 2 1.66518 913 2 18 1 1.80489 914 2 18 2 1.65963 915 2 19 1 4.2075 916 2 19 2 7.87489 917 2 20 1 1.86154 918 2 20 2 7.87546 919 2 21 1 1.73958 920 2 21 2 7.8753 921 2 22 1 1.4418 922 2 22 2 7.87463 923 2 23 1 4.20738 924 2 23 2 1.85436 925 2 24 1 4.20717 926 2 24 2 1.7361 927 2 25 1 4.20734 928 2 25 2 1.69241 929 2 26 1 4.20735 930 2 26 2 1.42013 931 2 27 1 1.85633 932 2 27 2 1.69346 933 2 28 1 1.85832 934 2 28 2 1.42102 935 2 29 1 3.01732 936 2 29 2 1.42056 937 2 30 1 1.69035 938 2 30 2 1.41838 939 2 31 1 1.73322 940 2 31 2 1.41193 941 2 32 1 3.01816 942 2 32 2 7.49305 943 2 33 1 1.68405 944 2 33 2 7.49253 945 2 34 1 3.01689 946 2 34 2 1.69526 947 2 35 1 4.4197 948 2 35 2 8.2003 949 2 36 1 3.93082 950 2 36 2 8.20016 951 2 37 1 4.41856 952 2 37 2 3.9294 953 2 38 1 4.69625 954 2 38 2 8.17253 955 2 39 1 2.91812 956 2 39 2 8.17316 957 2 40 1 2.81222 958 2 40 2 8.17226 959 2 41 1 4.70314 960 2 41 2 8.25321 961 2 42 1 2.87757 962 2 42 2 8.2514 963 2 43 1 2.83099 964 2 43 2 8.25277 965 2 44 1 4.3096 966 2 44 2 8.12066 967 2 45 1 2.16951 968 2 45 2 8.1243 969 2 46 1 2.05834 970 2 46 2 8.11721 971 2 47 1 3.2378 972 2 47 2 7.4822 973 2 48 1 2.06049 974 2 48 2 8.1733 975 2 49 1 2.18509 976 2 49 2 8.17279 977 2 50 1 2.49851 978 2 50 2 8.17033 979 2 51 1 2.5016 980 2 51 2 8.12189 981 2 52 1 4.30176 982 2 52 2 8.17227 983 2 stop_ ; save_ save_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode peak_list_3 _Spectral_peak_list.Entry_ID 16769 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Spectrometer_frequency _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Dataset_dimension _Spectral_dim.Dimension_name _Spectral_dim.ID_tolerance _Spectral_dim.Pattern _Spectral_dim.Relation _Spectral_dim.Precision 1 H 1 "" 1 9000.90039063 599.851989746 "" 1 1 "Hind" 0.0 "" "" 5 2 H 1 "" 2 8999.88769531 599.851989746 "" 2 2 "H1" 0.0 "" "" 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Type _Peak.Status _Peak.Flag _Peak.Label_corner 0 1.0 "" compound 0 0 ne 1 1.0 "" compound 0 0 ne 2 1.0 "" compound 0 0 ne 3 1.0 "" compound 0 0 ne 4 1.0 "" compound 0 0 ne 5 1.0 "" compound 0 0 ne 6 1.0 "" compound 0 0 ne 7 1.0 "" compound 0 0 ne 8 1.0 "" compound 0 0 ne 9 1.0 "" compound 0 0 ne 10 1.0 "" compound 0 0 ne 11 1.0 "" compound 0 0 ne 12 1.0 "" compound 0 0 ne 13 1.0 "" compound 0 0 ne 14 1.0 "" compound 0 0 ne 15 1.0 "" compound 0 0 ne 16 1.0 "" compound 0 0 ne 17 1.0 "" compound 0 0 ne 18 1.0 "" compound 0 0 ne 19 1.0 "" compound 0 0 ne 20 1.0 "" compound 0 0 ne 21 1.0 "" compound 0 0 ne 22 1.0 "" compound 0 0 ne 23 1.0 "" compound 0 0 ne 24 1.0 "" compound 0 0 ne 25 1.0 "" compound 0 0 ne 26 1.0 "" compound 0 0 ne 27 1.0 "" compound 0 0 ne 28 1.0 "" compound 0 0 ne 29 1.0 "" compound 0 0 ne 30 1.0 "" compound 0 0 ne 31 1.0 "" compound 0 0 ne 32 1.0 "" compound 0 0 ne 33 1.0 "" compound 0 0 ne 34 1.0 "" compound 0 0 ne 35 1.0 "" compound 0 0 ne 36 1.0 "" compound 0 0 ne 37 1.0 "" compound 0 0 ne 38 1.0 "" compound 0 0 ne 39 1.0 "" compound 0 0 ne 40 1.0 "" compound 0 0 ne 41 1.0 "" compound 0 0 ne 42 1.0 "" compound 0 0 ne 43 1.0 "" compound 0 0 ne 44 1.0 "" compound 0 0 ne 45 1.0 "" compound 0 0 ne 46 1.0 "" compound 0 0 ne 47 1.0 "" compound 0 0 ne 48 1.0 "" compound 0 0 ne 49 1.0 "" compound 0 0 ne 50 1.0 "" compound 0 0 ne 51 1.0 "" compound 0 0 ne 52 1.0 "" compound 0 0 ne 53 1.0 "" compound 0 0 ne 54 1.0 "" compound 0 0 ne 55 1.0 "" compound 0 0 ne 56 1.0 "" compound 0 0 ne 57 1.0 "" compound 0 0 ne 58 1.0 "" compound 0 0 ne 59 1.0 "" compound 0 0 ne 60 1.0 "" compound 0 0 ne 61 1.0 "" compound 0 0 ne 62 1.0 "" compound 0 0 ne 63 1.0 "" compound 0 0 ne 64 1.0 "" compound 0 0 ne 65 1.0 "" compound 0 0 ne 66 1.0 "" compound 0 0 ne 67 1.0 "" compound 0 0 ne 68 1.0 "" compound 0 0 ne 69 1.0 "" compound 0 0 ne 70 1.0 "" compound 0 0 ne 71 1.0 "" compound 0 0 ne 72 1.0 "" compound 0 0 ne 73 1.0 "" compound 0 0 ne 74 1.0 "" compound 0 0 ne 75 1.0 "" compound 0 0 ne 76 1.0 "" compound 0 0 ne 77 1.0 "" compound 0 0 ne 78 1.0 "" compound 0 0 ne 79 1.0 "" compound 0 0 ne 80 1.0 "" compound 0 0 ne 81 1.0 "" compound 0 0 ne 82 1.0 "" compound 0 0 ne 83 1.0 "" compound 0 0 ne 84 1.0 "" compound 0 0 ne 85 1.0 "" compound 0 0 ne 86 1.0 "" compound 0 0 ne 87 1.0 "" compound 0 0 ne 88 1.0 "" compound 0 0 ne 89 1.0 "" compound 0 0 ne 90 1.0 "" compound 0 0 ne 91 1.0 "" compound 0 0 ne 92 1.0 "" compound 0 0 ne 93 1.0 "" compound 0 0 ne 94 1.0 "" compound 0 0 ne 95 1.0 "" compound 0 0 ne 96 1.0 "" compound 0 0 ne 97 1.0 "" compound 0 0 ne 98 1.0 "" compound 0 0 ne 99 1.0 "" compound 0 0 ne 100 1.0 "" compound 0 0 ne 101 1.0 "" compound 0 0 ne 102 1.0 "" compound 0 0 ne 103 1.0 "" compound 0 0 ne 104 1.0 "" compound 0 0 ne 105 1.0 "" compound 0 0 ne 106 1.0 "" compound 0 0 ne 107 1.0 "" compound 0 0 ne 108 1.0 "" compound 0 0 ne 109 1.0 "" compound 0 0 ne 110 1.0 "" compound 0 0 ne 111 1.0 "" compound 0 0 ne 112 1.0 "" compound 0 0 ne 113 1.0 "" compound 0 0 ne 114 1.0 "" compound 0 0 ne 115 1.0 "" compound 0 0 ne 116 1.0 "" compound 0 0 ne 117 1.0 "" compound 0 0 ne 118 1.0 "" compound 0 0 ne 119 1.0 "" compound 0 0 ne 120 1.0 "" compound 0 0 ne 121 1.0 "" compound 0 0 ne 122 1.0 "" compound 0 0 ne 123 1.0 "" compound 0 0 ne 124 1.0 "" compound 0 0 ne 125 1.0 "" compound 0 0 ne 126 1.0 "" compound 0 0 ne 127 1.0 "" compound 0 0 ne 128 1.0 "" compound 0 0 ne 129 1.0 "" compound 0 0 ne 130 1.0 "" compound 0 0 ne 131 1.0 "" compound 0 0 ne 132 1.0 "" compound 0 0 ne 133 1.0 "" compound 0 0 ne 134 1.0 "" compound 0 0 ne 135 1.0 "" compound 0 0 ne 136 1.0 "" compound 0 0 ne 137 1.0 "" compound 0 0 ne 138 1.0 "" compound 0 0 ne 139 1.0 "" compound 0 0 ne 140 1.0 "" compound 0 0 ne 141 1.0 "" compound 0 0 ne 142 1.0 "" compound 0 0 ne 143 1.0 "" compound 0 0 ne 144 1.0 "" compound 0 0 ne 145 1.0 "" compound 0 0 ne 146 1.0 "" compound 0 0 ne 147 1.0 "" compound 0 0 ne 148 1.0 "" compound 0 0 ne 149 1.0 "" compound 0 0 ne 150 1.0 "" compound 0 0 ne 151 1.0 "" compound 0 0 ne 152 1.0 "" compound 0 0 ne 153 1.0 "" compound 0 0 ne 154 1.0 "" compound 0 0 ne 155 1.0 "" compound 0 0 ne 156 1.0 "" compound 0 0 ne 157 1.0 "" compound 0 0 ne 158 1.0 "" compound 0 0 ne 159 1.0 "" compound 0 0 ne 160 1.0 "" compound 0 0 ne 161 1.0 "" compound 0 0 ne 162 1.0 "" compound 0 0 ne 163 1.0 "" compound 0 0 ne 164 1.0 "" compound 0 0 ne 165 1.0 "" compound 0 0 ne 166 1.0 "" compound 0 0 ne 167 1.0 "" compound 0 0 ne 168 1.0 "" compound 0 0 ne 169 1.0 "" compound 0 0 ne 170 1.0 "" compound 0 0 ne 171 1.0 "" compound 0 0 ne 172 1.0 "" compound 0 0 ne 173 1.0 "" compound 0 0 ne 174 1.0 "" compound 0 0 ne 175 1.0 "" compound 0 0 ne 176 1.0 "" compound 0 0 ne 177 1.0 "" compound 0 0 ne 178 1.0 "" compound 0 0 ne 179 1.0 "" compound 0 0 ne 180 1.0 "" compound 0 0 ne 181 1.0 "" compound 0 0 ne 182 1.0 "" compound 0 0 ne 183 1.0 "" compound 0 0 ne 184 1.0 "" compound 0 0 ne 185 1.0 "" compound 0 0 ne 186 1.0 "" compound 0 0 ne 187 1.0 "" compound 0 0 ne 188 1.0 "" compound 0 0 ne 189 1.0 "" compound 0 0 ne 190 1.0 "" compound 0 0 ne 191 1.0 "" compound 0 0 ne 192 1.0 "" compound 0 0 ne 193 1.0 "" compound 0 0 ne 194 1.0 "" compound 0 0 ne 195 1.0 "" compound 0 0 ne 196 1.0 "" compound 0 0 ne 197 1.0 "" compound 0 0 ne 198 1.0 "" compound 0 0 ne 199 1.0 "" compound 0 0 ne 200 1.0 "" compound 0 0 ne 201 1.0 "" compound 0 0 ne 202 1.0 "" compound 0 0 ne 203 1.0 "" compound 0 0 ne 204 1.0 "" compound 0 0 ne 205 1.0 "" compound 0 0 ne 206 1.0 "" compound 0 0 ne 207 1.0 "" compound 0 0 ne 208 1.0 "" compound 0 0 ne 209 1.0 "" compound 0 0 ne 210 1.0 "" compound 0 0 ne 211 1.0 "" compound 0 0 ne 212 1.0 "" compound 0 0 ne 213 1.0 "" compound 0 0 ne 214 1.0 "" compound 0 0 ne 215 1.0 "" compound 0 0 ne 216 1.0 "" compound 0 0 ne 217 1.0 "" compound 0 0 ne 218 1.0 "" compound 0 0 ne 219 1.0 "" compound 0 0 ne 220 1.0 "" compound 0 0 ne 221 1.0 "" compound 0 0 ne 222 1.0 "" compound 0 0 ne 223 1.0 "" compound 0 0 ne 224 1.0 "" compound 0 0 ne 225 1.0 "" compound 0 0 ne 226 1.0 "" compound 0 0 ne 227 1.0 "" compound 0 0 ne 228 1.0 "" compound 0 0 ne 229 1.0 "" compound 0 0 ne 230 1.0 "" compound 0 0 ne 231 1.0 "" compound 0 0 ne 232 1.0 "" compound 0 0 ne 233 1.0 "" compound 0 0 ne 234 1.0 "" compound 0 0 ne 235 1.0 "" compound 0 0 ne 236 1.0 "" compound 0 0 ne 237 1.0 "" compound 0 0 ne 238 1.0 "" compound 0 0 ne 239 1.0 "" compound 0 0 ne 240 1.0 "" compound 0 0 ne 241 1.0 "" compound 0 0 ne 242 1.0 "" compound 0 0 ne 243 1.0 "" compound 0 0 ne 244 1.0 "" compound 0 0 ne 245 1.0 "" compound 0 0 ne 246 1.0 "" compound 0 0 ne 247 1.0 "" compound 0 0 ne 248 1.0 "" compound 0 0 ne 249 1.0 "" compound 0 0 ne 250 1.0 "" compound 0 0 ne 251 1.0 "" compound 0 0 ne 252 1.0 "" compound 0 0 ne 253 1.0 "" compound 0 0 ne 254 1.0 "" compound 0 0 ne 255 1.0 "" compound 0 0 ne 256 1.0 "" compound 0 0 ne 257 1.0 "" compound 0 0 ne 258 1.0 "" compound 0 0 ne 259 1.0 "" compound 0 0 ne 260 1.0 "" compound 0 0 ne 261 1.0 "" compound 0 0 ne 262 1.0 "" compound 0 0 ne 263 1.0 "" compound 0 0 ne 264 1.0 "" compound 0 0 ne 265 1.0 "" compound 0 0 ne 266 1.0 "" compound 0 0 ne 267 1.0 "" compound 0 0 ne 268 1.0 "" compound 0 0 ne 269 1.0 "" compound 0 0 ne 270 1.0 "" compound 0 0 ne 271 1.0 "" compound 0 0 ne 272 1.0 "" compound 0 0 ne 273 1.0 "" compound 0 0 ne 274 1.0 "" compound 0 0 ne 275 1.0 "" compound 0 0 ne 276 1.0 "" compound 0 0 ne 277 1.0 "" compound 0 0 ne 278 1.0 "" compound 0 0 ne 279 1.0 "" compound 0 0 ne 280 1.0 "" compound 0 0 ne 281 1.0 "" compound 0 0 ne 282 1.0 "" compound 0 0 ne 283 1.0 "" compound 0 0 ne 284 1.0 "" compound 0 0 ne 285 1.0 "" compound 0 0 ne 286 1.0 "" compound 0 0 ne 287 1.0 "" compound 0 0 ne 288 1.0 "" compound 0 0 ne 289 1.0 "" compound 0 0 ne 290 1.0 "" compound 0 0 ne 291 1.0 "" compound 0 0 ne 292 1.0 "" compound 0 0 ne 293 1.0 "" compound 0 0 ne 294 1.0 "" compound 0 0 ne 295 1.0 "" compound 0 0 ne 296 1.0 "" compound 0 0 ne 297 1.0 "" compound 0 0 ne 298 1.0 "" compound 0 0 ne 299 1.0 "" compound 0 0 ne 300 1.0 "" compound 0 0 ne 301 1.0 "" compound 0 0 ne 302 1.0 "" compound 0 0 ne 303 1.0 "" compound 0 0 ne 304 1.0 "" compound 0 0 ne 305 1.0 "" compound 0 0 ne 306 1.0 "" compound 0 0 ne 307 1.0 "" compound 0 0 ne 308 1.0 "" compound 0 0 ne 309 1.0 "" compound 0 0 ne 310 1.0 "" compound 0 0 ne 311 1.0 "" compound 0 0 ne 312 1.0 "" compound 0 0 ne 313 1.0 "" compound 0 0 ne 314 1.0 "" compound 0 0 ne 315 1.0 "" compound 0 0 ne 316 1.0 "" compound 0 0 ne 317 1.0 "" compound 0 0 ne 318 1.0 "" compound 0 0 ne 319 1.0 "" compound 0 0 ne 320 1.0 "" compound 0 0 ne 321 1.0 "" compound 0 0 ne 322 1.0 "" compound 0 0 ne 323 1.0 "" compound 0 0 ne 324 1.0 "" compound 0 0 ne 325 1.0 "" compound 0 0 ne 326 1.0 "" compound 0 0 ne 327 1.0 "" compound 0 0 ne 328 1.0 "" compound 0 0 ne 329 1.0 "" compound 0 0 ne 330 1.0 "" compound 0 0 ne 331 1.0 "" compound 0 0 ne 332 1.0 "" compound 0 0 ne 333 1.0 "" compound 0 0 ne 334 1.0 "" compound 0 0 ne 335 1.0 "" compound 0 0 ne 336 1.0 "" compound 0 0 ne 337 1.0 "" compound 0 0 ne 338 1.0 "" compound 0 0 ne 339 1.0 "" compound 0 0 ne 340 1.0 "" compound 0 0 ne 341 1.0 "" compound 0 0 ne 342 1.0 "" compound 0 0 ne 343 1.0 "" compound 0 0 ne 344 1.0 "" compound 0 0 ne 345 1.0 "" compound 0 0 ne 346 1.0 "" compound 0 0 ne 347 1.0 "" compound 0 0 ne 348 1.0 "" compound 0 0 ne 349 1.0 "" compound 0 0 ne 350 1.0 "" compound 0 0 ne 351 1.0 "" compound 0 0 ne 352 1.0 "" compound 0 0 ne 353 1.0 "" compound 0 0 ne 354 1.0 "" compound 0 0 ne 355 1.0 "" compound 0 0 ne 356 1.0 "" compound 0 0 ne 357 1.0 "" compound 0 0 ne 358 1.0 "" compound 0 0 ne 359 1.0 "" compound 0 0 ne 360 1.0 "" compound 0 0 ne 361 1.0 "" compound 0 0 ne 362 1.0 "" compound 0 0 ne 363 1.0 "" compound 0 0 ne 364 1.0 "" compound 0 0 ne 365 1.0 "" compound 0 0 ne 366 1.0 "" compound 0 0 ne 367 1.0 "" compound 0 0 ne 368 1.0 "" compound 0 0 ne 369 1.0 "" compound 0 0 ne 370 1.0 "" compound 0 0 ne 371 1.0 "" compound 0 0 ne 372 1.0 "" compound 0 0 ne 373 1.0 "" compound 0 0 ne 374 1.0 "" compound 0 0 ne 375 1.0 "" compound 0 0 ne 376 1.0 "" compound 0 0 ne 377 1.0 "" compound 0 0 ne 378 1.0 "" compound 0 0 ne 379 1.0 "" compound 0 0 ne 380 1.0 "" compound 0 0 ne 381 1.0 "" compound 0 0 ne 382 1.0 "" compound 0 0 ne 383 1.0 "" compound 0 0 ne 384 1.0 "" compound 0 0 ne 385 1.0 "" compound 0 0 ne 386 1.0 "" compound 0 0 ne 387 1.0 "" compound 0 0 ne 388 1.0 "" compound 0 0 ne 389 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_Peak_char.Derivation_method_ID _Peak_char.Peak_error _Peak_char.Detail _Peak_char.Coupling_detail 0 0 1 4.7233 . 0.03555 . 20.658903 . . . . . 0 ++ "" "0.0" 0 0 2 7.66771 . 0.03607 . 19.987068 . . . . . 0 ++ "" "0.0" 1 0 1 4.72218 . 0.04007 . 20.37697 . . . . . 0 ++ "" "0.0" 1 0 2 7.79716 . 0.0593 . 24.198029 . . . . . 0 ++ "" "0.0" 2 0 1 7.79723 . 0.09093 . 33.321777 . . . . . 0 ++ "" "0.0" 2 0 2 7.67335 . 0.05194 . 22.776379 . . . . . 0 ++ "" "0.0" 3 0 1 7.66863 . 0.0788 . 27.857128 . . . . . 0 ++ "" "0.0" 3 0 2 7.79917 . 0.07066 . 29.812643 . . . . . 0 ++ "" "0.0" 4 0 1 4.25373 . 0.05878 . 22.6924 . . . . . 0 ++ "" "0.0" 4 0 2 7.67405 . 0.06988 . 23.736143 . . . . . 0 ++ "" "0.0" 5 0 1 2.46915 . 0.05134 . 16.567913 . . . . . 0 ++ "" "0.0" 5 0 2 7.67035 . 0.06532 . 20.616913 . . . . . 0 ++ "" "0.0" 6 0 1 2.16171 . 0.07746 . 23.784132 . . . . . 0 ++ "" "0.0" 6 0 2 7.6717 . 0.06196 . 22.848364 . . . . . 0 ++ "" "0.0" 7 0 1 1.97854 . 0.08968 . 35.75718 . . . . . 0 ++ "" "0.0" 7 0 2 7.67005 . 0.08771 . 23.496202 . . . . . 0 ++ "" "0.0" 8 0 1 3.04412 . 0.07836 . 29.800646 . . . . . 0 ++ "" "0.0" 8 0 2 7.79619 . 0.06586 . 25.751646 . . . . . 0 ++ "" "0.0" 9 0 1 2.7613 . 0.08575 . 31.474234 . . . . . 0 ++ "" "0.0" 9 0 2 7.79915 . 0.06654 . 22.40447 . . . . . 0 ++ "" "0.0" 10 0 1 3.04942 . 0.04187 . 28.12706 . . . . . 0 ++ "" "0.0" 10 0 2 7.67696 . 0.02381 . 16.435944 . . . . . 0 ++ "" "0.0" 11 0 1 2.77025 . 0.04045 . 23.604176 . . . . . 0 ++ "" "0.0" 11 0 2 7.67464 . 0.03574 . 20.808867 . . . . . 0 ++ "" "0.0" 12 0 1 2.47038 . 0.04158 . 14.090524 . . . . . 0 ++ "" "0.0" 12 0 2 7.80311 . 0.04864 . 24.120049 . . . . . 0 ++ "" "0.0" 13 0 1 2.16147 . 0.07105 . 22.488451 . . . . . 0 ++ "" "0.0" 13 0 2 2.463 . 0.10375 . 27.869123 . . . . . 0 ++ "" "0.0" 14 0 1 2.46758 . 0.06147 . 19.423206 . . . . . 0 ++ "" "0.0" 14 0 2 2.17521 . 0.08324 . 27.185293 . . . . . 0 ++ "" "0.0" 15 0 1 2.89836 . 0.08475 . 27.40124 . . . . . 0 ++ "" "0.0" 15 0 2 8.52122 . 0.062 . 19.711136 . . . . . 0 ++ "" "0.0" 16 0 1 2.18672 . 0.04931 . 38.840416 . . . . . 0 ++ "" "0.0" 16 0 2 8.89056 . 0.02507 . 22.554434 . . . . . 0 ++ "" "0.0" 17 0 1 4.14763 . 0.05001 . 16.465939 . . . . . 0 ++ "" "0.0" 17 0 2 8.89081 . 0.06928 . 21.15678 . . . . . 0 ++ "" "0.0" 18 0 1 2.23348 . 0.03517 . 38.840416 . . . . . 0 ++ "" "0.0" 18 0 2 8.89292 . 0.03063 . 22.554434 . . . . . 0 ++ "" "0.0" 19 0 1 2.64033 . 0.05063 . 38.840416 . . . . . 0 ++ "" "0.0" 19 0 2 8.88689 . 0.02933 . 22.554434 . . . . . 0 ++ "" "0.0" 20 0 1 2.64433 . 0.05863 . 38.840416 . . . . . 0 ++ "" "0.0" 20 0 2 8.52507 . 0.05022 . 22.554434 . . . . . 0 ++ "" "0.0" 21 0 1 4.34464 . 0.03768 . 18.667395 . . . . . 0 ++ "" "0.0" 21 0 2 8.89564 . 0.03862 . 19.49519 . . . . . 0 ++ "" "0.0" 22 0 1 8.88319 . 0.10317 . 22.110544 . . . . . 0 ++ "" "0.0" 22 0 2 8.51875 . 0.04927 . 15.434193 . . . . . 0 ++ "" "0.0" 23 0 1 8.51811 . 0.0906 . 18.913334 . . . . . 0 ++ "" "0.0" 23 0 2 8.88973 . 0.07749 . 24.294006 . . . . . 0 ++ "" "0.0" 24 0 1 1.51235 . 0.04229 . 22.554434 . . . . . 0 ++ "" "0.0" 24 0 2 8.88234 . 0.03958 . 20.502941 . . . . . 0 ++ "" "0.0" 25 0 1 1.87448 . 0.04932 . 38.840416 . . . . . 0 ++ "" "0.0" 25 0 2 8.89188 . 0.03568 . 22.554434 . . . . . 0 ++ "" "0.0" 26 0 1 1.81469 . 0.05596 . 38.840416 . . . . . 0 ++ "" "0.0" 26 0 2 8.88657 . 0.03835 . 22.554434 . . . . . 0 ++ "" "0.0" 27 0 1 8.5301 . 0.07667 . 30.766409 . . . . . 0 ++ "" "0.0" 27 0 2 8.3975 . 0.06389 . 23.742142 . . . . . 0 ++ "" "0.0" 28 0 1 8.39593 . 0.09569 . 25.931602 . . . . . 0 ++ "" "0.0" 28 0 2 8.51837 . 0.06986 . 21.534687 . . . . . 0 ++ "" "0.0" 29 0 1 2.90951 . 0.10246 . 24.767889 . . . . . 0 ++ "" "0.0" 29 0 2 8.4015 . 0.05945 . 20.37697 . . . . . 0 ++ "" "0.0" 30 0 1 1.65276 . 0.05641 . 20.94683 . . . . . 0 ++ "" "0.0" 30 0 2 8.39789 . 0.05351 . 22.65641 . . . . . 0 ++ "" "0.0" 31 0 1 1.97815 . 0.09761 . 35.073345 . . . . . 0 ++ "" "0.0" 31 0 2 2.17707 . 0.08983 . 25.883614 . . . . . 0 ++ "" "0.0" 32 0 1 2.17025 . 0.06907 . 26.06357 . . . . . 0 ++ "" "0.0" 32 0 2 1.9867 . 0.06251 . 26.18354 . . . . . 0 ++ "" "0.0" 33 0 1 1.97896 . 0.08722 . 32.158066 . . . . . 0 ++ "" "0.0" 33 0 2 2.46874 . 0.07808 . 32.14007 . . . . . 0 ++ "" "0.0" 34 0 1 2.63557 . 0.09897 . 39.7042 . . . . . 0 ++ "" "0.0" 34 0 2 2.21808 . 0.05962 . 33.83765 . . . . . 0 ++ "" "0.0" 35 0 1 2.23569 . 0.12172 . 30.010595 . . . . . 0 ++ "" "0.0" 35 0 2 2.6488 . 0.07079 . 27.845129 . . . . . 0 ++ "" "0.0" 36 0 1 2.20053 . 0.10784 . 55.378338 . . . . . 0 ++ "" "0.0" 36 0 2 4.15326 . 0.06649 . 24.258015 . . . . . 0 ++ "" "0.0" 37 0 1 1.87462 . 0.0581 . 24.509953 . . . . . 0 ++ "" "0.0" 37 0 2 8.52172 . 0.06213 . 24.935848 . . . . . 0 ++ "" "0.0" 38 0 1 1.81233 . 0.07327 . 30.766409 . . . . . 0 ++ "" "0.0" 38 0 2 8.52111 . 0.05356 . 23.352238 . . . . . 0 ++ "" "0.0" 39 0 1 1.51927 . 0.04958 . 25.817629 . . . . . 0 ++ "" "0.0" 39 0 2 8.51533 . 0.05986 . 31.696178 . . . . . 0 ++ "" "0.0" 40 0 1 7.91215 . 0.03857 . 22.236513 . . . . . 0 ++ "" "0.0" 40 0 2 7.67587 . 0.0222 . 15.080279 . . . . . 0 ++ "" "0.0" 41 0 1 7.91342 . 0.09577 . 38.41452 . . . . . 0 ++ "" "0.0" 41 0 2 7.80279 . 0.06756 . 29.95061 . . . . . 0 ++ "" "0.0" 42 0 1 7.80118 . 0.08512 . 43.069374 . . . . . 0 ++ "" "0.0" 42 0 2 7.92253 . 0.06817 . 52.295097 . . . . . 0 ++ "" "0.0" 43 0 1 7.6833 . 0.04443 . 30.646437 . . . . . 0 ++ "" "0.0" 43 0 2 7.9171 . 0.02309 . 34.19756 . . . . . 0 ++ "" "0.0" 44 0 1 3.98207 . 0.05604 . 30.766409 . . . . . 0 ++ "" "0.0" 44 0 2 7.66922 . 0.03729 . 20.99482 . . . . . 0 ++ "" "0.0" 45 0 1 4.11322 . 0.03207 . 11.175242 . . . . . 0 ++ "" "0.0" 45 0 2 3.84226 . 0.05218 . 21.426712 . . . . . 0 ++ "" "0.0" 46 0 1 4.11148 . 0.04467 . 13.148755 . . . . . 0 ++ "" "0.0" 46 0 2 3.92264 . 0.04841 . 20.886847 . . . . . 0 ++ "" "0.0" 47 0 1 3.91902 . 0.07327 . 23.640165 . . . . . 0 ++ "" "0.0" 47 0 2 4.12293 . 0.06956 . 23.370234 . . . . . 0 ++ "" "0.0" 48 0 1 3.84249 . 0.09546 . 28.235033 . . . . . 0 ++ "" "0.0" 48 0 2 4.12247 . 0.06701 . 22.896349 . 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3.84885 . 0.07327 . 30.766409 . . . . . 0 ++ "" "0.0" 57 0 2 7.91835 . 0.07047 . 31.312275 . . . . . 0 ++ "" "0.0" 58 0 1 4.33606 . 0.04308 . 21.786625 . . . . . 0 ++ "" "0.0" 58 0 2 8.52151 . 0.03012 . 19.789118 . . . . . 0 ++ "" "0.0" 59 0 1 0.60715 . 0.05699 . 23.43022 . . . . . 0 ++ "" "0.0" 59 0 2 8.09454 . 0.05008 . 18.625404 . . . . . 0 ++ "" "0.0" 60 0 1 0.80748 . 0.07574 . 30.100573 . . . . . 0 ++ "" "0.0" 60 0 2 8.09525 . 0.06894 . 28.277021 . . . . . 0 ++ "" "0.0" 61 0 1 2.06746 . 0.08143 . 30.88038 . . . . . 0 ++ "" "0.0" 61 0 2 8.097 . 0.05766 . 24.306004 . . . . . 0 ++ "" "0.0" 62 0 1 2.07688 . 0.11666 . 36.411015 . . . . . 0 ++ "" "0.0" 62 0 2 3.41632 . 0.0745 . 25.997585 . . . . . 0 ++ "" "0.0" 63 0 1 0.79973 . 0.06573 . 15.1402645 . . . . . 0 ++ "" "0.0" 63 0 2 3.41632 . 0.08526 . 26.117556 . . . . . 0 ++ "" "0.0" 64 0 1 0.6109 . 0.09914 . 37.84466 . . . . . 0 ++ "" "0.0" 64 0 2 3.41536 . 0.08413 . 28.373 . . . . . 0 ++ "" "0.0" 65 0 1 0.7982 . 0.05846 . 15.818097 . . 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"0.0" 423 0 1 1.0873 . 0.03241 . 17.10178 . . . . . 0 ++ "" "0.0" 423 0 2 2.46762 . 0.03193 . 17.26974 . . . . . 0 ++ "" "0.0" 424 0 1 0.99468 . 0.01884 . 11.601137 . . . . . 0 ++ "" "0.0" 424 0 2 2.46628 . 0.03124 . 19.057297 . . . . . 0 ++ "" "0.0" 425 0 1 0.83211 . 0.07161 . 18.457445 . . . . . 0 ++ "" "0.0" 425 0 2 1.81528 . 0.10224 . 75.88727 . . . . . 0 ++ "" "0.0" 426 0 1 0.61752 . 0.02262 . 9.495658 . . . . . 0 ++ "" "0.0" 426 0 2 8.39835 . 0.02135 . 8.967787 . . . . . 0 ++ "" "0.0" 427 0 1 2.00419 . 0.10501 . 32.715927 . . . . . 0 ++ "" "0.0" 427 0 2 7.81522 . 0.06375 . 36.63896 . . . . . 0 ++ "" "0.0" 428 0 1 0.89864 . 0.02522 . 10.587388 . . . . . 0 ++ "" "0.0" 428 0 2 3.08746 . 0.03583 . 25.235773 . . . . . 0 ++ "" "0.0" 429 0 1 2.25964 . 0.05542 . 8.63187 . . . . . 0 ++ "" "0.0" 429 0 2 4.28667 . 0.04776 . 11.829081 . . . . . 0 ++ "" "0.0" 430 0 1 1.63608 . 0.03569 . 14.9843025 . . . . . 0 ++ "" "0.0" 430 0 2 7.47931 . 0.03452 . 14.498423 . . . . . 0 ++ "" "0.0" 431 0 1 0.87816 . 0.07327 . 30.766409 . . . . . 0 ++ "" "0.0" 431 0 2 7.50068 . 0.05448 . 29.122814 . . . . . 0 ++ "" "0.0" 432 0 1 3.64841 . 0.02263 . 15.404199 . . . . . 0 ++ "" "0.0" 432 0 2 4.29702 . 0.03576 . 23.166283 . . . . . 0 ++ "" "0.0" 433 0 1 0.89849 . 0.07327 . 30.766409 . . . . . 0 ++ "" "0.0" 433 0 2 0.78916 . 0.05355 . 20.772875 . . . . . 0 ++ "" "0.0" 434 0 1 1.53746 . 0.03209 . 21.672653 . . . . . 0 ++ "" "0.0" 434 0 2 3.84717 . 0.03519 . 23.082304 . . . . . 0 ++ "" "0.0" 435 0 1 1.83279 . 0.05254 . 34.88739 . . . . . 0 ++ "" "0.0" 435 0 2 8.19025 . 0.0314 . 27.683168 . . . . . 0 ++ "" "0.0" 436 0 1 3.40994 . 0.04804 . 26.879368 . . . . . 0 ++ "" "0.0" 436 0 2 8.35038 . 0.0262 . 29.33876 . . . . . 0 ++ "" "0.0" 437 0 1 1.43497 . 0.05525 . 24.485958 . . . . . 0 ++ "" "0.0" 437 0 2 1.96088 . 0.04878 . 20.191017 . . . . . 0 ++ "" "0.0" 438 0 1 0.88671 . 0.0387 . 32.961864 . . . . . 0 ++ "" "0.0" 438 0 2 1.83883 . 0.05104 . 21.432713 . . . . . 0 ++ "" "0.0" 439 0 1 3.99756 . 0.05621 . 24.743896 . . . . . 0 ++ "" "0.0" 439 0 2 7.8153 . 0.08059 . 33.83765 . . . . . 0 ++ "" "0.0" stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 0 1 4.7233 990 3 0 2 7.66771 991 3 1 1 4.72218 992 3 1 2 7.79716 993 3 2 1 7.79723 994 3 2 2 7.67335 995 3 3 1 7.66863 996 3 3 2 7.79917 997 3 4 1 4.25373 998 3 4 2 7.67405 999 3 5 1 2.46915 1000 3 5 2 7.67035 1001 3 6 1 2.16171 1002 3 6 2 7.6717 1003 3 7 1 1.97854 1004 3 7 2 7.67005 1005 3 8 1 3.04412 1006 3 8 2 7.79619 1007 3 9 1 2.7613 1008 3 9 2 7.79915 1009 3 10 1 3.04942 1010 3 10 2 7.67696 1011 3 11 1 2.77025 1012 3 11 2 7.67464 1013 3 12 1 2.47038 1014 3 12 2 7.80311 1015 3 13 1 2.16147 1016 3 13 2 2.463 1017 3 14 1 2.46758 1018 3 14 2 2.17521 1019 3 15 1 2.89836 1020 3 15 2 8.52122 1021 3 16 1 2.18672 1022 3 16 2 8.89056 1023 3 17 1 4.14763 1024 3 17 2 8.89081 1025 3 18 1 2.23348 1026 3 18 2 8.89292 1027 3 19 1 2.64033 1028 3 19 2 8.88689 1029 3 20 1 2.64433 1030 3 20 2 8.52507 1031 3 21 1 4.34464 1032 3 21 2 8.89564 1033 3 22 1 8.88319 1034 3 22 2 8.51875 1035 3 23 1 8.51811 1036 3 23 2 8.88973 1037 3 24 1 1.51235 1038 3 24 2 8.88234 1039 3 25 1 1.87448 1040 3 25 2 8.89188 1041 3 26 1 1.81469 1042 3 26 2 8.88657 1043 3 27 1 8.5301 1044 3 27 2 8.3975 1045 3 28 1 8.39593 1046 3 28 2 8.51837 1047 3 29 1 2.90951 1048 3 29 2 8.4015 1049 3 30 1 1.65276 1050 3 30 2 8.39789 1051 3 31 1 1.97815 1052 3 31 2 2.17707 1053 3 32 1 2.17025 1054 3 32 2 1.9867 1055 3 33 1 1.97896 1056 3 33 2 2.46874 1057 3 34 1 2.63557 1058 3 34 2 2.21808 1059 3 35 1 2.23569 1060 3 35 2 2.6488 1061 3 36 1 2.20053 1062 3 36 2 4.15326 1063 3 37 1 1.87462 1064 3 37 2 8.52172 1065 3 38 1 1.81233 1066 3 38 2 8.52111 1067 3 39 1 1.51927 1068 3 39 2 8.51533 1069 3 40 1 7.91215 1070 3 40 2 7.67587 1071 3 41 1 7.91342 1072 3 41 2 7.80279 1073 3 42 1 7.80118 1074 3 42 2 7.92253 1075 3 43 1 7.6833 1076 3 43 2 7.9171 1077 3 44 1 3.98207 1078 3 44 2 7.66922 1079 3 45 1 4.11322 1080 3 45 2 3.84226 1081 3 46 1 4.11148 1082 3 46 2 3.92264 1083 3 47 1 3.91902 1084 3 47 2 4.12293 1085 3 48 1 3.84249 1086 3 48 2 4.12247 1087 3 49 1 3.84339 1088 3 49 2 3.921 1089 3 50 1 3.91849 1090 3 50 2 3.84143 1091 3 51 1 4.05723 1092 3 51 2 3.95878 1093 3 52 1 3.97115 1094 3 52 2 4.05611 1095 3 53 1 4.0539 1096 3 53 2 8.18373 1097 3 54 1 3.97034 1098 3 54 2 8.18577 1099 3 55 1 4.11598 1100 3 55 2 7.91768 1101 3 56 1 3.92139 1102 3 56 2 7.92072 1103 3 57 1 3.84885 1104 3 57 2 7.91835 1105 3 58 1 4.33606 1106 3 58 2 8.52151 1107 3 59 1 0.60715 1108 3 59 2 8.09454 1109 3 60 1 0.80748 1110 3 60 2 8.09525 1111 3 61 1 2.06746 1112 3 61 2 8.097 1113 3 62 1 2.07688 1114 3 62 2 3.41632 1115 3 63 1 0.79973 1116 3 63 2 3.41632 1117 3 64 1 0.6109 1118 3 64 2 3.41536 1119 3 65 1 0.7982 1120 3 65 2 0.61315 1121 3 66 1 7.0438 1122 3 66 2 6.97726 1123 3 67 1 6.98198 1124 3 67 2 7.05015 1125 3 68 1 8.42267 1126 3 68 2 7.05563 1127 3 69 1 7.0582 1128 3 69 2 8.41737 1129 3 70 1 3.2419 1130 3 70 2 7.05895 1131 3 71 1 3.09548 1132 3 71 2 7.05668 1133 3 72 1 3.23645 1134 3 72 2 8.42343 1135 3 73 1 3.09585 1136 3 73 2 8.42273 1137 3 74 1 3.24019 1138 3 74 2 3.09313 1139 3 75 1 3.08947 1140 3 75 2 3.24362 1141 3 76 1 4.13385 1142 3 76 2 7.05494 1143 3 77 1 4.13406 1144 3 77 2 3.24179 1145 3 78 1 4.13174 1146 3 78 2 3.0883 1147 3 79 1 3.23328 1148 3 79 2 4.1402 1149 3 80 1 3.10068 1150 3 80 2 4.14883 1151 3 81 1 2.00598 1152 3 81 2 3.23003 1153 3 82 1 1.83339 1154 3 82 2 3.23014 1155 3 83 1 1.76437 1156 3 83 2 3.22798 1157 3 84 1 3.2282 1158 3 84 2 1.76248 1159 3 85 1 3.23018 1160 3 85 2 1.83168 1161 3 86 1 3.22252 1162 3 86 2 1.98221 1163 3 87 1 2.00012 1164 3 87 2 4.23844 1165 3 88 1 1.76654 1166 3 88 2 4.23586 1167 3 89 1 1.83143 1168 3 89 2 4.23906 1169 3 90 1 2.02117 1170 3 90 2 1.83598 1171 3 91 1 2.01635 1172 3 91 2 1.75812 1173 3 92 1 1.75418 1174 3 92 2 2.01658 1175 3 93 1 1.82778 1176 3 93 2 2.01313 1177 3 94 1 4.25336 1178 3 94 2 2.46743 1179 3 95 1 2.46746 1180 3 95 2 4.2543 1181 3 96 1 2.16382 1182 3 96 2 4.25792 1183 3 97 1 3.41511 1184 3 97 2 0.79814 1185 3 98 1 3.41553 1186 3 98 2 0.60685 1187 3 99 1 3.41683 1188 3 99 2 2.08014 1189 3 100 1 3.04533 1190 3 100 2 2.78526 1191 3 101 1 2.76028 1192 3 101 2 3.03694 1193 3 102 1 0.61459 1194 3 102 2 7.05053 1195 3 103 1 0.80175 1196 3 103 2 3.31197 1197 3 104 1 0.6176 1198 3 104 2 3.3161 1199 3 105 1 0.87537 1200 3 105 2 3.31396 1201 3 106 1 1.08189 1202 3 106 2 3.31126 1203 3 107 1 0.87814 1204 3 107 2 1.08154 1205 3 108 1 1.08445 1206 3 108 2 0.882 1207 3 109 1 1.08254 1208 3 109 2 8.39994 1209 3 110 1 0.88342 1210 3 110 2 8.39927 1211 3 111 1 3.3131 1212 3 111 2 8.39778 1213 3 112 1 2.11601 1214 3 112 2 3.31276 1215 3 113 1 2.10059 1216 3 113 2 8.3938 1217 3 114 1 3.31411 1218 3 114 2 7.05828 1219 3 115 1 3.31188 1220 3 115 2 8.09515 1221 3 116 1 3.41429 1222 3 116 2 8.09402 1223 3 117 1 4.12811 1224 3 117 2 8.09713 1225 3 118 1 8.09878 1226 3 118 2 8.18517 1227 3 119 1 8.17817 1228 3 119 2 8.09441 1229 3 120 1 4.32084 1230 3 120 2 1.54253 1231 3 121 1 1.53365 1232 3 121 2 4.31779 1233 3 122 1 4.31603 1234 3 122 2 8.14985 1235 3 123 1 1.54079 1236 3 123 2 8.14892 1237 3 124 1 3.23911 1238 3 124 2 4.31175 1239 3 125 1 3.09803 1240 3 125 2 4.31591 1241 3 126 1 4.32346 1242 3 126 2 3.23736 1243 3 127 1 4.31431 1244 3 127 2 3.0752 1245 3 128 1 0.61442 1246 3 128 2 0.78838 1247 3 129 1 3.98642 1248 3 129 2 8.48996 1249 3 130 1 3.31631 1250 3 130 2 8.42909 1251 3 131 1 3.23792 1252 3 131 2 8.38917 1253 3 132 1 1.43804 1254 3 132 2 3.98511 1255 3 133 1 0.8182 1256 3 133 2 3.9839 1257 3 134 1 1.43949 1258 3 134 2 8.49386 1259 3 135 1 0.81938 1260 3 135 2 8.4948 1261 3 136 1 3.98761 1262 3 136 2 8.09954 1263 3 137 1 8.48455 1264 3 137 2 8.09689 1265 3 138 1 8.09565 1266 3 138 2 8.48684 1267 3 139 1 3.66344 1268 3 139 2 2.04887 1269 3 140 1 3.66442 1270 3 140 2 1.86935 1271 3 141 1 3.66748 1272 3 141 2 1.04449 1273 3 142 1 3.66715 1274 3 142 2 0.83071 1275 3 143 1 2.03878 1276 3 143 2 3.66798 1277 3 144 1 0.83484 1278 3 144 2 3.6677 1279 3 145 1 1.05354 1280 3 145 2 3.6719 1281 3 146 1 1.84493 1282 3 146 2 3.66956 1283 3 147 1 0.9823 1284 3 147 2 8.39575 1285 3 148 1 0.98617 1286 3 148 2 8.52188 1287 3 149 1 1.83866 1288 3 149 2 7.05884 1289 3 150 1 2.03956 1290 3 150 2 7.07403 1291 3 151 1 0.83337 1292 3 151 2 7.05712 1293 3 152 1 0.84317 1294 3 152 2 2.04989 1295 3 153 1 1.05449 1296 3 153 2 2.05151 1297 3 154 1 0.84099 1298 3 154 2 1.06402 1299 3 155 1 3.98313 1300 3 155 2 1.08334 1301 3 156 1 3.98052 1302 3 156 2 0.99695 1303 3 157 1 3.98313 1304 3 157 2 1.08334 1305 3 158 1 3.94139 1306 3 158 2 1.04377 1307 3 159 1 3.94494 1308 3 159 2 0.96006 1309 3 160 1 3.67026 1310 3 160 2 7.07603 1311 3 161 1 3.98323 1312 3 161 2 2.26227 1313 3 162 1 3.94428 1314 3 162 2 2.23219 1315 3 163 1 3.94562 1316 3 163 2 7.49902 1317 3 164 1 0.98682 1318 3 164 2 7.49886 1319 3 165 1 1.04435 1320 3 165 2 7.49675 1321 3 166 1 2.24453 1322 3 166 2 7.49484 1323 3 167 1 1.07684 1324 3 167 2 7.06126 1325 3 168 1 4.32065 1326 3 168 2 7.05195 1327 3 169 1 1.07695 1328 3 169 2 3.22843 1329 3 170 1 1.0857 1330 3 170 2 2.26145 1331 3 171 1 0.99704 1332 3 171 2 2.26078 1333 3 172 1 1.08594 1334 3 172 2 3.98397 1335 3 173 1 0.99762 1336 3 173 2 3.97995 1337 3 174 1 0.61981 1338 3 174 2 2.08809 1339 3 175 1 0.81113 1340 3 175 2 2.09239 1341 3 176 1 3.31422 1342 3 176 2 0.8735 1343 3 177 1 3.31322 1344 3 177 2 1.07801 1345 3 178 1 3.31283 1346 3 178 2 0.6065 1347 3 179 1 3.31505 1348 3 179 2 2.0572 1349 3 180 1 2.05846 1350 3 180 2 3.31614 1351 3 181 1 3.30922 1352 3 181 2 0.79987 1353 3 182 1 2.265 1354 3 182 2 3.97862 1355 3 183 1 3.22759 1356 3 183 2 4.23561 1357 3 184 1 2.26313 1358 3 184 2 1.08421 1359 3 185 1 2.25945 1360 3 185 2 0.9945 1361 3 186 1 2.05739 1362 3 186 2 0.60962 1363 3 187 1 2.06767 1364 3 187 2 0.80162 1365 3 188 1 0.83557 1366 3 188 2 3.09672 1367 3 189 1 0.83513 1368 3 189 2 3.23482 1369 3 190 1 3.98114 1370 3 190 2 7.94054 1371 3 191 1 2.26078 1372 3 191 2 7.92035 1373 3 192 1 1.08518 1374 3 192 2 7.91645 1375 3 193 1 0.99949 1376 3 193 2 7.91401 1377 3 194 1 0.89008 1378 3 194 2 7.80608 1379 3 195 1 1.83301 1380 3 195 2 7.80628 1381 3 196 1 4.23731 1382 3 196 2 7.80707 1383 3 197 1 2.75575 1384 3 197 2 4.24569 1385 3 198 1 1.54235 1386 3 198 2 7.05585 1387 3 199 1 1.81914 1388 3 199 2 8.34913 1389 3 200 1 1.5466 1390 3 200 2 8.34668 1391 3 201 1 0.81959 1392 3 201 2 8.34612 1393 3 202 1 3.65346 1394 3 202 2 4.14616 1395 3 203 1 4.13825 1396 3 203 2 4.2365 1397 3 204 1 2.46861 1398 3 204 2 3.98014 1399 3 205 1 0.82629 1400 3 205 2 4.13999 1401 3 206 1 3.41118 1402 3 206 2 4.14047 1403 3 207 1 2.61053 1404 3 207 2 8.40436 1405 3 208 1 4.21034 1406 3 208 2 8.39939 1407 3 209 1 2.61488 1408 3 209 2 4.21819 1409 3 210 1 2.09057 1410 3 210 2 4.21461 1411 3 211 1 4.20873 1412 3 211 2 2.62549 1413 3 212 1 2.0947 1414 3 212 2 2.63018 1415 3 213 1 2.64044 1416 3 213 2 2.09546 1417 3 214 1 4.20731 1418 3 214 2 2.10414 1419 3 215 1 4.20414 1420 3 215 2 1.04132 1421 3 216 1 4.20449 1422 3 216 2 0.94659 1423 3 217 1 3.84678 1424 3 217 2 8.40643 1425 3 218 1 8.39255 1426 3 218 2 7.91129 1427 3 219 1 7.91894 1428 3 219 2 8.39359 1429 3 220 1 2.10127 1430 3 220 2 8.39352 1431 3 221 1 2.09512 1432 3 221 2 7.92945 1433 3 222 1 2.10206 1434 3 222 2 3.84356 1435 3 223 1 3.22977 1436 3 223 2 1.08295 1437 3 224 1 1.82866 1438 3 224 2 8.13776 1439 3 225 1 4.11569 1440 3 225 2 8.00073 1441 3 226 1 7.99979 1442 3 226 2 7.91488 1443 3 227 1 7.91721 1444 3 227 2 8.00204 1445 3 228 1 4.11003 1446 3 228 2 0.98576 1447 3 229 1 4.10698 1448 3 229 2 0.92383 1449 3 230 1 3.84202 1450 3 230 2 7.99736 1451 3 231 1 3.92392 1452 3 231 2 8.00204 1453 3 232 1 0.9937 1454 3 232 2 1.84494 1455 3 233 1 1.83177 1456 3 233 2 7.9953 1457 3 234 1 4.20702 1458 3 234 2 8.00309 1459 3 235 1 2.64088 1460 3 235 2 7.92232 1461 3 236 1 4.14185 1462 3 236 2 8.52061 1463 3 237 1 2.22622 1464 3 237 2 8.5248 1465 3 238 1 2.24436 1466 3 238 2 7.99616 1467 3 239 1 1.04275 1468 3 239 2 2.22696 1469 3 240 1 0.94651 1470 3 240 2 2.23325 1471 3 241 1 1.82128 1472 3 241 2 4.14748 1473 3 242 1 1.08231 1474 3 242 2 4.14932 1475 3 243 1 2.11073 1476 3 243 2 1.08086 1477 3 244 1 2.11232 1478 3 244 2 0.87945 1479 3 245 1 4.32782 1480 3 245 2 8.4628 1481 3 246 1 4.33319 1482 3 246 2 8.41364 1483 3 247 1 1.64013 1484 3 247 2 4.11165 1485 3 248 1 0.98435 1486 3 248 2 4.10865 1487 3 249 1 4.07656 1488 3 249 2 8.39548 1489 3 250 1 4.11075 1490 3 250 2 8.45899 1491 3 251 1 3.41549 1492 3 251 2 8.48328 1493 3 252 1 2.23801 1494 3 252 2 4.2118 1495 3 253 1 3.30884 1496 3 253 2 8.48632 1497 3 254 1 3.23659 1498 3 254 2 8.48269 1499 3 255 1 7.68684 1500 3 255 2 7.50176 1501 3 256 1 7.49496 1502 3 256 2 7.68283 1503 3 257 1 2.24766 1504 3 257 2 7.67668 1505 3 258 1 0.88918 1506 3 258 2 7.67676 1507 3 259 1 1.62033 1508 3 259 2 7.67487 1509 3 260 1 0.88321 1510 3 260 2 4.14783 1511 3 261 1 1.54151 1512 3 261 2 4.1394 1513 3 262 1 0.98191 1514 3 262 2 7.67674 1515 3 263 1 3.97609 1516 3 263 2 7.81167 1517 3 264 1 3.84144 1518 3 264 2 7.68304 1519 3 265 1 4.19382 1520 3 265 2 7.50673 1521 3 266 1 2.46969 1522 3 266 2 2.2624 1523 3 267 1 2.27333 1524 3 267 2 2.49212 1525 3 268 1 1.97289 1526 3 268 2 3.98535 1527 3 269 1 2.64441 1528 3 269 2 4.14912 1529 3 270 1 4.12557 1530 3 270 2 8.39683 1531 3 271 1 4.13042 1532 3 271 2 7.50572 1533 3 272 1 2.90435 1534 3 272 2 4.15782 1535 3 273 1 2.90301 1536 3 273 2 4.09698 1537 3 274 1 2.45012 1538 3 274 2 1.97227 1539 3 275 1 4.15249 1540 3 275 2 2.24612 1541 3 276 1 3.84964 1542 3 276 2 2.09838 1543 3 277 1 1.98424 1544 3 277 2 4.14449 1545 3 278 1 3.64502 1546 3 278 2 4.23704 1547 3 279 1 4.13037 1548 3 279 2 1.53854 1549 3 280 1 0.98372 1550 3 280 2 1.77136 1551 3 281 1 0.60234 1552 3 281 2 8.48646 1553 3 282 1 1.97991 1554 3 282 2 1.07992 1555 3 283 1 1.97653 1556 3 283 2 0.99484 1557 3 284 1 3.98576 1558 3 284 2 1.82403 1559 3 285 1 3.98428 1560 3 285 2 1.53771 1561 3 286 1 3.98644 1562 3 286 2 0.81598 1563 3 287 1 1.82583 1564 3 287 2 1.53928 1565 3 288 1 1.53723 1566 3 288 2 1.82021 1567 3 289 1 1.44375 1568 3 289 2 4.14427 1569 3 290 1 3.99278 1570 3 290 2 8.34503 1571 3 291 1 8.35062 1572 3 291 2 8.09724 1573 3 292 1 8.09304 1574 3 292 2 8.35361 1575 3 293 1 1.823 1576 3 293 2 8.09332 1577 3 294 1 1.54729 1578 3 294 2 8.09415 1579 3 295 1 0.61124 1580 3 295 2 8.35065 1581 3 296 1 0.88993 1582 3 296 2 8.3448 1583 3 297 1 1.8263 1584 3 297 2 3.98167 1585 3 298 1 1.53888 1586 3 298 2 3.97503 1587 3 299 1 3.98025 1588 3 299 2 1.98279 1589 3 300 1 3.98355 1590 3 300 2 2.46502 1591 3 301 1 2.00534 1592 3 301 2 7.49047 1593 3 302 1 1.83011 1594 3 302 2 7.48619 1595 3 303 1 0.97603 1596 3 303 2 7.0501 1597 3 304 1 0.89401 1598 3 304 2 7.05322 1599 3 305 1 0.9944 1600 3 305 2 8.00605 1601 3 306 1 1.83758 1602 3 306 2 7.67858 1603 3 307 1 3.10125 1604 3 307 2 8.48008 1605 3 308 1 1.07276 1606 3 308 2 0.6098 1607 3 309 1 3.97114 1608 3 309 2 0.60453 1609 3 310 1 4.13238 1610 3 310 2 0.60247 1611 3 311 1 3.92359 1612 3 311 2 4.22545 1613 3 312 1 3.64008 1614 3 312 2 8.1799 1615 3 313 1 4.2118 1616 3 313 2 7.93415 1617 3 314 1 4.14066 1618 3 314 2 1.83166 1619 3 315 1 1.4407 1620 3 315 2 0.82986 1621 3 316 1 0.82984 1622 3 316 2 1.43162 1623 3 317 1 0.86235 1624 3 317 2 0.61203 1625 3 318 1 0.79284 1626 3 318 2 1.05736 1627 3 319 1 3.01161 1628 3 319 2 1.4957 1629 3 320 1 2.66706 1630 3 320 2 2.50532 1631 3 321 1 2.51754 1632 3 321 2 2.67668 1633 3 322 1 2.6663 1634 3 322 2 2.2848 1635 3 323 1 2.29568 1636 3 323 2 2.68406 1637 3 324 1 2.52464 1638 3 324 2 2.28964 1639 3 325 1 2.29169 1640 3 325 2 2.53291 1641 3 326 1 2.5189 1642 3 326 2 4.14179 1643 3 327 1 4.14573 1644 3 327 2 2.64819 1645 3 328 1 4.13356 1646 3 328 2 2.50818 1647 3 329 1 2.64441 1648 3 329 2 4.14912 1649 3 330 1 4.1474 1650 3 330 2 2.29034 1651 3 331 1 2.27407 1652 3 331 2 4.14568 1653 3 332 1 2.65395 1654 3 332 2 8.39203 1655 3 333 1 2.51 1656 3 333 2 8.38039 1657 3 334 1 2.30435 1658 3 334 2 8.37955 1659 3 335 1 3.41615 1660 3 335 2 8.37899 1661 3 336 1 2.47258 1662 3 336 2 7.90424 1663 3 337 1 4.13383 1664 3 337 2 8.37338 1665 3 338 1 2.65663 1666 3 338 2 3.41381 1667 3 339 1 2.51814 1668 3 339 2 3.41365 1669 3 340 1 3.41333 1670 3 340 2 2.51277 1671 3 341 1 3.42483 1672 3 341 2 2.66446 1673 3 342 1 8.39861 1674 3 342 2 8.09871 1675 3 343 1 8.0946 1676 3 343 2 8.39016 1677 3 344 1 2.27604 1678 3 344 2 3.41739 1679 3 345 1 4.34141 1680 3 345 2 2.8932 1681 3 346 1 3.64205 1682 3 346 2 3.98369 1683 3 347 1 3.9793 1684 3 347 2 3.64603 1685 3 348 1 2.26345 1686 3 348 2 3.65008 1687 3 349 1 1.0081 1688 3 349 2 3.64601 1689 3 350 1 1.08461 1690 3 350 2 3.64539 1691 3 351 1 1.72181 1692 3 351 2 3.01611 1693 3 352 1 1.49906 1694 3 352 2 3.00715 1695 3 353 1 1.72406 1696 3 353 2 4.33346 1697 3 354 1 1.47918 1698 3 354 2 4.33257 1699 3 355 1 2.75341 1700 3 355 2 2.992 1701 3 356 1 1.55765 1702 3 356 2 3.65091 1703 3 357 1 0.88987 1704 3 357 2 4.28843 1705 3 358 1 1.61271 1706 3 358 2 4.28462 1707 3 359 1 1.82669 1708 3 359 2 4.2904 1709 3 360 1 0.89551 1710 3 360 2 3.65096 1711 3 361 1 0.8914 1712 3 361 2 1.83939 1713 3 362 1 1.6233 1714 3 362 2 1.82481 1715 3 363 1 0.88828 1716 3 363 2 1.60968 1717 3 364 1 0.92853 1718 3 364 2 1.76682 1719 3 365 1 1.27813 1720 3 365 2 7.66988 1721 3 366 1 4.12039 1722 3 366 2 7.68056 1723 3 367 1 3.84562 1724 3 367 2 8.15525 1725 3 368 1 1.28842 1726 3 368 2 3.85222 1727 3 369 1 1.66027 1728 3 369 2 3.84856 1729 3 370 1 0.88977 1730 3 370 2 3.85529 1731 3 371 1 0.83975 1732 3 371 2 3.84591 1733 3 372 1 0.83892 1734 3 372 2 7.67761 1735 3 373 1 1.05295 1736 3 373 2 3.85199 1737 3 374 1 0.9553 1738 3 374 2 3.85118 1739 3 375 1 2.03644 1740 3 375 2 3.85048 1741 3 376 1 1.83516 1742 3 376 2 3.84086 1743 3 377 1 0.89138 1744 3 377 2 2.25758 1745 3 378 1 1.81923 1746 3 378 2 4.33777 1747 3 379 1 1.28314 1748 3 379 2 1.66785 1749 3 380 1 0.87339 1750 3 380 2 1.66862 1751 3 381 1 0.92039 1752 3 381 2 1.67123 1753 3 382 1 4.29611 1754 3 382 2 7.93104 1755 3 383 1 4.29611 1756 3 383 2 7.80073 1757 3 384 1 3.64816 1758 3 384 2 7.92254 1759 3 385 1 1.61634 1760 3 385 2 7.92756 1761 3 386 1 1.83462 1762 3 386 2 7.9244 1763 3 387 1 0.89267 1764 3 387 2 7.92706 1765 3 388 1 2.2587 1766 3 388 2 7.80931 1767 3 389 1 1.60671 1768 3 389 2 7.80831 1769 3 390 1 1.09545 1770 3 390 2 7.82334 1771 3 391 1 0.99949 1772 3 391 2 7.81979 1773 3 392 1 0.81252 1774 3 392 2 8.17284 1775 3 393 1 1.08307 1776 3 393 2 8.17309 1777 3 394 1 1.43926 1778 3 394 2 8.38481 1779 3 395 1 3.6539 1780 3 395 2 8.40211 1781 3 396 1 3.65391 1782 3 396 2 8.48417 1783 3 397 1 4.13811 1784 3 397 2 7.81466 1785 3 398 1 3.97932 1786 3 398 2 4.24479 1787 3 399 1 8.15403 1788 3 399 2 8.49331 1789 3 400 1 0.97786 1790 3 400 2 2.62689 1791 3 401 1 1.81985 1792 3 401 2 2.8896 1793 3 402 1 2.14969 1794 3 402 2 3.9779 1795 3 403 1 1.83866 1796 3 403 2 7.05884 1797 3 404 1 3.97891 1798 3 404 2 8.61583 1799 3 405 1 3.64385 1800 3 405 2 8.61534 1801 3 406 1 2.27514 1802 3 406 2 8.62287 1803 3 407 1 1.88237 1804 3 407 2 8.62974 1805 3 408 1 1.96816 1806 3 408 2 8.62353 1807 3 409 1 1.07534 1808 3 409 2 8.62359 1809 3 410 1 0.89095 1810 3 410 2 8.61841 1811 3 411 1 0.8088 1812 3 411 2 8.62472 1813 3 412 1 1.81157 1814 3 412 2 3.01416 1815 3 413 1 3.01954 1816 3 413 2 4.15085 1817 3 414 1 2.10021 1818 3 414 2 4.14762 1819 3 415 1 1.82476 1820 3 415 2 4.33674 1821 3 416 1 3.98812 1822 3 416 2 8.36798 1823 3 417 1 0.89478 1824 3 417 2 8.176 1825 3 418 1 2.26359 1826 3 418 2 3.97783 1827 3 419 1 2.6428 1828 3 419 2 4.27577 1829 3 420 1 0.99364 1830 3 420 2 4.28608 1831 3 421 1 1.63599 1832 3 421 2 4.21078 1833 3 422 1 0.89326 1834 3 422 2 3.98141 1835 3 423 1 1.0873 1836 3 423 2 2.46762 1837 3 424 1 0.99468 1838 3 424 2 2.46628 1839 3 425 1 0.83211 1840 3 425 2 1.81528 1841 3 426 1 0.61752 1842 3 426 2 8.39835 1843 3 427 1 2.00419 1844 3 427 2 7.81522 1845 3 428 1 0.89864 1846 3 428 2 3.08746 1847 3 429 1 2.25964 1848 3 429 2 4.28667 1849 3 430 1 1.63608 1850 3 430 2 7.47931 1851 3 431 1 0.87816 1852 3 431 2 7.50068 1853 3 432 1 3.64841 1854 3 432 2 4.29702 1855 3 433 1 0.89849 1856 3 433 2 0.78916 1857 3 434 1 1.53746 1858 3 434 2 3.84717 1859 3 435 1 1.83279 1860 3 435 2 8.19025 1861 3 436 1 3.40994 1862 3 436 2 8.35038 1863 3 437 1 1.43497 1864 3 437 2 1.96088 1865 3 438 1 0.88671 1866 3 438 2 1.83883 1867 3 439 1 3.99756 1868 3 439 2 7.8153 1869 3 stop_ ; save_