data_30451 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30451 _Entry.Title ; Three-Dimensional Structures of [Phe3]Cm-p1 analogs ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-04-13 _Entry.Accession_date 2018-04-13 _Entry.Last_release_date 2018-05-24 _Entry.Original_release_date 2018-05-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30451 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 E. Alves E. S.F. . . 30451 2 L. Liao L. M. . . 30451 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIFUNGAL PROTEIN' . 30451 'SDS micelles' . 30451 'antifungal peptide' . 30451 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30451 spectral_peak_list 3 30451 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 29 30451 '1H chemical shifts' 53 30451 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 . . 2019-04-09 . original BMRB . 30451 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6D2H . 30451 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30451 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Three-Dimensional Structures of Cm-p1 and [Phe 3]Cm-p1 analogs ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be Published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 E. Alves E. S.F. . . 30451 1 2 O. Carvalho O. R. . . 30451 1 3 O. Franco O. L. . . 30451 1 4 s. Freitas s. M. . . 30451 1 5 A. Oliveira A. L. . . 30451 1 6 R. Verly R. M. . . 30451 1 7 L. Liao L. M. . . 30451 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30451 _Assembly.ID 1 _Assembly.Name SER-ARG-PHE-GLU-LEU-ILE-VAL-HIS-GLN-ARG _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30451 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30451 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; SRFELIVHQRX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1285.498 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 30451 1 2 . ARG . 30451 1 3 . PHE . 30451 1 4 . GLU . 30451 1 5 . LEU . 30451 1 6 . ILE . 30451 1 7 . VAL . 30451 1 8 . HIS . 30451 1 9 . GLN . 30451 1 10 . ARG . 30451 1 11 . NH2 . 30451 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 . SER 1 1 30451 1 . ARG 2 2 30451 1 . PHE 3 3 30451 1 . GLU 4 4 30451 1 . LEU 5 5 30451 1 . ILE 6 6 30451 1 . VAL 7 7 30451 1 . HIS 8 8 30451 1 . GLN 9 9 30451 1 . ARG 10 10 30451 1 . NH2 11 11 30451 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 30451 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30451 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 30451 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30451 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30451 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 30451 NH2 N SMILES ACDLabs 10.04 30451 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30451 NH2 [NH2] SMILES CACTVS 3.341 30451 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30451 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30451 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30451 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 30451 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30451 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30451 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30451 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30451 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 30451 NH2 2 . SING N HN2 no N 2 . 30451 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30451 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM cm-p1_analogous, 100 mM [U-98% 2H] SDS-d25, 5 % v/v [U-98% 2H] TMSP-d4, 90 % v/v H2O, 10 % v/v [U-99% 2H] D2O, 90% H2O/10% D2O ; _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 cm-p1_analogous 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 30451 1 2 SDS-d25 '[U-98% 2H]' . . . . . . 100 . . mM . . . . 30451 1 3 TMSP-d4 '[U-98% 2H]' . . . . . . 5 . . '% v/v' . . . . 30451 1 4 H2O 'natural abundance' . . . . . . 90 . . '% v/v' . . . . 30451 1 5 D2O '[U-99% 2H]' . . . . . . 10 . . '% v/v' . . . . 30451 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 30451 _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 pH 4 . pH 30451 1 pressure 1 . atm 30451 1 temperature 298 . K 30451 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30451 _Software.ID 1 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30451 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30451 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30451 _Software.ID 2 _Software.Type . _Software.Name X-PLOR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 30451 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30451 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30451 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30451 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30451 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30451 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30451 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30451 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30451 _Software.ID 5 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30451 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 30451 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30451 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _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 30451 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 500 . . . 30451 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 30451 _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 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30451 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30451 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30451 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30451 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbons' . . . . Hz 0 internal direct 1.0 . . . . . 30451 1 H 1 TMS protons . . . . Hz 0 internal direct 1.0 . . . . . 30451 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30451 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30451 1 2 '2D 1H-1H NOESY' . . . 30451 1 3 '2D 1H-13C HSQC' . . . 30451 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER H H 1 7.6250 0.0000 . 1 . . . . A 1 SER H1 . 30451 1 2 . 1 1 1 1 SER HA H 1 4.1360 0.0000 . 1 . . . . A 1 SER HA . 30451 1 3 . 1 1 1 1 SER CA C 13 62.5360 0.0000 . 1 . . . . A 1 SER CA . 30451 1 4 . 1 1 1 1 SER CB C 13 63.3700 0.0000 . 1 . . . . A 1 SER CB . 30451 1 5 . 1 1 2 2 ARG H H 1 8.5210 0.0000 . 1 . . . . A 2 ARG H . 30451 1 6 . 1 1 2 2 ARG HA H 1 4.1940 0.0000 . 1 . . . . A 2 ARG HA . 30451 1 7 . 1 1 2 2 ARG HB2 H 1 1.8080 0.0000 . 1 . . . . A 2 ARG HB2 . 30451 1 8 . 1 1 2 2 ARG HE H 1 7.9540 0.0000 . 1 . . . . A 2 ARG HE . 30451 1 9 . 1 1 2 2 ARG HH21 H 1 7.6560 0.0000 . 1 . . . . A 2 ARG HH21 . 30451 1 10 . 1 1 2 2 ARG CA C 13 56.6150 0.0000 . 1 . . . . A 2 ARG CA . 30451 1 11 . 1 1 2 2 ARG CB C 13 30.5290 0.0000 . 1 . . . . A 2 ARG CB . 30451 1 12 . 1 1 2 2 ARG CD C 13 43.5920 0.0000 . 1 . . . . A 2 ARG CD . 30451 1 13 . 1 1 3 3 PHE H H 1 7.9210 0.0000 . 1 . . . . A 3 PHE H . 30451 1 14 . 1 1 3 3 PHE HA H 1 4.3390 0.0000 . 1 . . . . A 3 PHE HA . 30451 1 15 . 1 1 3 3 PHE HB2 H 1 3.0490 0.0000 . 1 . . . . A 3 PHE HB2 . 30451 1 16 . 1 1 3 3 PHE HD1 H 1 7.3210 0.0000 . 1 . . . . A 3 PHE HD1 . 30451 1 17 . 1 1 3 3 PHE HE1 H 1 7.6720 0.0000 . 1 . . . . A 3 PHE HE1 . 30451 1 18 . 1 1 3 3 PHE CA C 13 59.9640 0.0000 . 1 . . . . A 3 PHE CA . 30451 1 19 . 1 1 3 3 PHE CB C 13 39.1300 0.0000 . 1 . . . . A 3 PHE CB . 30451 1 20 . 1 1 4 4 GLU H H 1 8.0440 0.0000 . 1 . . . . A 4 GLU H . 30451 1 21 . 1 1 4 4 GLU HA H 1 3.7820 0.0000 . 1 . . . . A 4 GLU HA . 30451 1 22 . 1 1 4 4 GLU HB2 H 1 1.7080 0.0000 . 1 . . . . A 4 GLU HB2 . 30451 1 23 . 1 1 4 4 GLU HG2 H 1 2.3580 0.0000 . 1 . . . . A 4 GLU HG2 . 30451 1 24 . 1 1 4 4 GLU CA C 13 58.7840 0.0000 . 1 . . . . A 4 GLU CA . 30451 1 25 . 1 1 4 4 GLU CB C 13 29.1870 0.0000 . 1 . . . . A 4 GLU CB . 30451 1 26 . 1 1 4 4 GLU CG C 13 32.9840 0.0000 . 1 . . . . A 4 GLU CG . 30451 1 27 . 1 1 5 5 LEU H H 1 7.6930 0.0000 . 1 . . . . A 5 LEU H . 30451 1 28 . 1 1 5 5 LEU HA H 1 4.1140 0.0000 . 1 . . . . A 5 LEU HA . 30451 1 29 . 1 1 5 5 LEU HG H 1 1.8060 0.0000 . 1 . . . . A 5 LEU HG . 30451 1 30 . 1 1 5 5 LEU HD11 H 1 0.8590 0.0000 . 1 . . . . A 5 LEU HD11 . 30451 1 31 . 1 1 5 5 LEU HD12 H 1 0.8590 0.0000 . 1 . . . . A 5 LEU HD12 . 30451 1 32 . 1 1 5 5 LEU HD13 H 1 0.8590 0.0000 . 1 . . . . A 5 LEU HD13 . 30451 1 33 . 1 1 5 5 LEU HD21 H 1 0.9070 0.0000 . 1 . . . . A 5 LEU HD21 . 30451 1 34 . 1 1 5 5 LEU HD22 H 1 0.9070 0.0000 . 1 . . . . A 5 LEU HD22 . 30451 1 35 . 1 1 5 5 LEU HD23 H 1 0.9070 0.0000 . 1 . . . . A 5 LEU HD23 . 30451 1 36 . 1 1 5 5 LEU CA C 13 57.9130 0.0000 . 1 . . . . A 5 LEU CA . 30451 1 37 . 1 1 5 5 LEU CB C 13 41.8620 0.0000 . 1 . . . . A 5 LEU CB . 30451 1 38 . 1 1 5 5 LEU CD1 C 13 23.9100 0.0000 . 1 . . . . A 5 LEU CD1 . 30451 1 39 . 1 1 5 5 LEU CD2 C 13 24.6900 0.0000 . 1 . . . . A 5 LEU CD2 . 30451 1 40 . 1 1 6 6 ILE H H 1 7.5520 0.0000 . 1 . . . . A 6 ILE H . 30451 1 41 . 1 1 6 6 ILE HA H 1 3.8320 0.0000 . 1 . . . . A 6 ILE HA . 30451 1 42 . 1 1 6 6 ILE HB H 1 1.9320 0.0000 . 1 . . . . A 6 ILE HB . 30451 1 43 . 1 1 6 6 ILE HG12 H 1 1.6450 0.0000 . 1 . . . . A 6 ILE HG12 . 30451 1 44 . 1 1 6 6 ILE HD11 H 1 0.8660 0.0000 . 1 . . . . A 6 ILE HD11 . 30451 1 45 . 1 1 6 6 ILE HD12 H 1 0.8660 0.0000 . 1 . . . . A 6 ILE HD12 . 30451 1 46 . 1 1 6 6 ILE HD13 H 1 0.8660 0.0000 . 1 . . . . A 6 ILE HD13 . 30451 1 47 . 1 1 6 6 ILE CA C 13 64.3410 0.0000 . 1 . . . . A 6 ILE CA . 30451 1 48 . 1 1 6 6 ILE CB C 13 38.1470 0.0000 . 1 . . . . A 6 ILE CB . 30451 1 49 . 1 1 7 7 VAL H H 1 7.7490 0.0000 . 1 . . . . A 7 VAL H . 30451 1 50 . 1 1 7 7 VAL HA H 1 3.9520 0.0000 . 1 . . . . A 7 VAL HA . 30451 1 51 . 1 1 7 7 VAL HB H 1 1.9040 0.0000 . 1 . . . . A 7 VAL HB . 30451 1 52 . 1 1 7 7 VAL HG11 H 1 0.8960 0.0000 . 1 . . . . A 7 VAL HG11 . 30451 1 53 . 1 1 7 7 VAL HG12 H 1 0.8960 0.0000 . 1 . . . . A 7 VAL HG12 . 30451 1 54 . 1 1 7 7 VAL HG13 H 1 0.8960 0.0000 . 1 . . . . A 7 VAL HG13 . 30451 1 55 . 1 1 7 7 VAL HG21 H 1 0.8210 0.0000 . 1 . . . . A 7 VAL HG21 . 30451 1 56 . 1 1 7 7 VAL HG22 H 1 0.8210 0.0000 . 1 . . . . A 7 VAL HG22 . 30451 1 57 . 1 1 7 7 VAL HG23 H 1 0.8210 0.0000 . 1 . . . . A 7 VAL HG23 . 30451 1 58 . 1 1 7 7 VAL CA C 13 63.3940 0.0000 . 1 . . . . A 7 VAL CA . 30451 1 59 . 1 1 7 7 VAL CB C 13 31.3530 0.0000 . 1 . . . . A 7 VAL CB . 30451 1 60 . 1 1 7 7 VAL CG1 C 13 21.2970 0.0000 . 1 . . . . A 7 VAL CG1 . 30451 1 61 . 1 1 7 7 VAL CG2 C 13 22.0080 0.0000 . 1 . . . . A 7 VAL CG2 . 30451 1 62 . 1 1 8 8 HIS H H 1 7.9930 0.0000 . 1 . . . . A 8 HIS H . 30451 1 63 . 1 1 8 8 HIS HA H 1 4.5370 0.0000 . 1 . . . . A 8 HIS HA . 30451 1 64 . 1 1 8 8 HIS HD1 H 1 7.3490 0.0000 . 1 . . . . A 8 HIS HD1 . 30451 1 65 . 1 1 8 8 HIS HE1 H 1 8.6270 0.0000 . 1 . . . . A 8 HIS HE1 . 30451 1 66 . 1 1 8 8 HIS CA C 13 57.2570 0.0000 . 1 . . . . A 8 HIS CA . 30451 1 67 . 1 1 8 8 HIS CB C 13 28.3320 0.0000 . 1 . . . . A 8 HIS CB . 30451 1 68 . 1 1 9 9 GLN H H 1 8.0790 0.0000 . 1 . . . . A 9 GLN H . 30451 1 69 . 1 1 9 9 GLN HA H 1 4.2330 0.0000 . 1 . . . . A 9 GLN HA . 30451 1 70 . 1 1 9 9 GLN HB2 H 1 2.0750 0.0000 . 1 . . . . A 9 GLN HB2 . 30451 1 71 . 1 1 9 9 GLN CA C 13 57.3010 0.0000 . 1 . . . . A 9 GLN CA . 30451 1 72 . 1 1 9 9 GLN CB C 13 28.4140 0.0000 . 1 . . . . A 9 GLN CB . 30451 1 73 . 1 1 9 9 GLN CG C 13 33.2060 0.0000 . 1 . . . . A 9 GLN CG . 30451 1 74 . 1 1 10 10 ARG HA H 1 4.2010 0.0000 . 1 . . . . A 10 ARG HA . 30451 1 75 . 1 1 10 10 ARG HB2 H 1 1.9330 0.0000 . 1 . . . . A 10 ARG HB2 . 30451 1 76 . 1 1 10 10 ARG HG2 H 1 1.7040 0.0000 . 1 . . . . A 10 ARG HG2 . 30451 1 77 . 1 1 10 10 ARG HD2 H 1 3.1290 0.0000 . 1 . . . . A 10 ARG HD2 . 30451 1 78 . 1 1 10 10 ARG CA C 13 56.2790 0.0000 . 1 . . . . A 10 ARG CA . 30451 1 79 . 1 1 10 10 ARG CB C 13 36.1390 0.0000 . 1 . . . . A 10 ARG CB . 30451 1 80 . 1 1 10 10 ARG CG C 13 27.2200 0.0000 . 1 . . . . A 10 ARG CG . 30451 1 81 . 1 1 10 10 ARG CD C 13 43.2460 0.0000 . 1 . . . . A 10 ARG CD . 30451 1 82 . 1 1 11 11 NH2 HN1 H 1 7.8460 0.0000 . 1 . . . . A 11 NH2 HN1 . 30451 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30451 _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.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1Hx 13C hsqc216.nv 6009.61523437 11312.2167969 500.131988525 125.762001038 1Hx.L 1Hx.P 1Hx.W 1Hx.B 1Hx.E 1Hx.J 1Hx.U 13C.L 13C.P 13C.W 13C.B 13C.E 13C.J 13C.U vol int stat comment flag0 0 {5.HA} 4.10608 0.02851 0.03395 ++ {0.0} {} {5.CA} 57.91257 0.46179 0.63915 ++ {0.0} {} 0.0 16.7123 0 {} 0 1 {2.HA} 4.18222 0.02196 0.03745 ++ {0.0} {} {2.CA} 56.61466 0.38085 0.69969 ++ {0.0} {} 0.0 18.3623 0 {} 0 2 {8.HA} 4.51329 0.01297 0.02650 ++ {0.0} {} {8.CA} 57.25703 0.41550 0.56590 ++ {0.0} {} 0.0 14.7939 0 {} 0 3 {9.HA} 4.20821 0.01528 0.04086 ++ {0.0} {} {9.CA} 57.30085 1.00791 0.83314 ++ {0.0} {} 0.0 14.0645 0 {} 0 4 {10.HA} 4.19863 0.04399 0.04387 ++ {0.0} {} {10.CA} 56.27873 0.43329 0.49260 ++ {0.0} {} 0.0 17.0535 0 {} 0 5 {7.HA} 3.97000 0.03935 0.05622 ++ {0.0} {} {7.CA} 63.39376 0.67849 0.86764 ++ {0.0} {} 0.0 10.6943 0 {} 0 6 {1.HA} 4.13370 0.00828 0.05774 ++ {0.0} {} {1.CA} 62.53637 0.33304 0.52824 ++ {0.0} {} 0.0 11.2284 0 {} 0 7 {3.HA} 4.31842 0.04188 0.03365 ++ {0.0} {} {3.CA} 59.96357 0.48793 0.61619 ++ {0.0} {} 0.0 15.6945 0 {} 0 8 {4.HA} 3.76241 0.04535 0.03661 ++ {0.0} {} {4.CA} 58.78368 0.69653 0.67625 ++ {0.0} {} 0.0 12.2092 0 {} 0 9 {6.HA} 3.82774 0.02081 0.03065 ++ {0.0} {} {6.CA} 64.34061 1.05722 0.86224 ++ {0.0} {} 0.0 12.1764 0 {} 0 10 {} 3.23887 0.01551 0.03856 ++ {0.0} {} {} 58.83228 0.47455 0.67257 ++ {0.0} {} 0.0 8.2948 0 {} 0 11 {5.HD1} 0.86693 0.03988 0.06878 ++ {0.0} {} {5.CD1} 23.91011 0.55818 1.27508 ++ {0.0} {} 0.0 118.0010 0 {} 0 12 {5.HB1} 1.81085 0.04756 0.05337 ++ {0.0} {} {5.CB} 41.86225 0.48475 0.83035 ++ {0.0} {} 0.0 19.3689 0 {} 0 13 {6.HB} 1.92379 0.04570 0.03254 ++ {0.0} {} {6.CB} 38.14722 0.40487 0.67429 ++ {0.0} {} 0.0 18.3732 0 {} 0 14 {6.HD} 0.85074 0.03160 0.07503 ++ {0.0} {} {6.CD} 13.18775 0.41784 1.06873 ++ {0.0} {} 0.0 67.3033 0 {} 0 15 {9.HG1} 2.42138 0.03059 0.04369 ++ {0.0} {} {9.CG} 33.97940 0.44878 0.60092 ++ {0.0} {} 0.0 26.4843 0 {} 0 16 {9.HB1} 2.16075 0.04589 0.05665 ++ {0.0} {} {9.CB} 29.04214 0.39015 0.74480 ++ {0.0} {} 0.0 28.6954 0 {} 0 17 {9.HB2} 2.08904 0.08346 0.10258 ++ {0.0} {} {9.CB} 27.78504 0.59810 0.97455 ++ {0.0} {} 0.0 31.6584 0 {} 0 18 {1.HB1} 3.97465 0.06503 0.08831 ++ {0.0} {} {1.CB} 63.36962 0.39963 0.60098 ++ {0.0} {} 0.0 24.7890 0 {} 0 19 {2.HD1} 3.12661 0.05750 0.08214 ++ {0.0} {} {2.CD} 43.59218 0.80221 0.94887 ++ {0.0} {} 0.0 37.6612 0 {} 0 20 {2.HB2} 1.82170 0.04388 0.03820 ++ {0.0} {} {2.CB} 30.52919 0.57587 0.73368 ++ {0.0} {} 0.0 25.7046 0 {} 0 21 {3.HB1} 3.08806 0.03704 0.02661 ++ {0.0} {} {3.CB} 39.12971 0.61335 0.61513 ++ {0.0} {} 0.0 19.5517 0 {} 0 22 {4.HB1} 2.10328 0.02464 0.03520 ++ {0.0} {} {4.CB} 29.18731 0.78313 0.73556 ++ {0.0} {} 0.0 13.9723 0 {} 0 23 {10.HB2} 1.69896 0.04188 0.04293 ++ {0.0} {} {10.CB} 41.71753 0.63734 0.93561 ++ {0.0} {} 0.0 15.9999 0 {} 0 24 {7.HB} 1.89074 0.04650 0.03411 ++ {0.0} {} {7.CB} 31.35256 0.50238 0.44953 ++ {0.0} {} 0.0 14.5390 0 {} 0 25 {7.HG1} 0.81038 0.02798 0.10097 ++ {0.0} {} {7.CG} 21.19399 0.56396 1.08482 ++ {0.0} {} 0.0 45.2701 -1 {} 0 26 {8.HB1} 3.25463 0.06420 0.08214 ++ {0.0} {} {8.CB} 28.33216 0.42032 0.82022 ++ {0.0} {} 0.0 20.1811 0 {} 0 27 {9.HG1} 2.46193 0.08306 0.08877 ++ {0.0} {} {9.CG} 32.76245 0.46530 0.51976 ++ {0.0} {} 0.0 17.4118 0 {} 0 28 {10.HB1} 1.92708 0.04092 0.10792 ++ {0.0} {} {10.CB} 30.56022 0.97764 0.72939 ++ {0.0} {} 0.0 20.1383 0 {} 0 29 {10.HG1} 1.69264 0.06896 0.10717 ++ {0.0} {} {10.CG} 27.22015 0.54466 1.20953 ++ {0.0} {} 0.0 56.2588 0 {} 0 30 {} 0.77893 0.01865 0.03741 ++ {0.0} {} {} 15.49008 0.60058 1.09746 ++ {0.0} {} 0.0 126.0963 0 {} 0 31 {6.HG} 0.86124 0.02533 0.06264 ++ {0.0} {} {6.CG} 17.43613 0.42455 0.98277 ++ {0.0} {} 0.0 83.5461 0 {} 0 32 {7.HG1} 0.71446 0.02670 0.07875 ++ {0.0} {} {7.CG1} 21.29730 0.41281 1.01614 ++ {0.0} {} 0.0 88.8206 0 {} 0 33 {7.HG2} 0.67197 0.03725 0.05233 ++ {0.0} {} {7.CG2} 22.00834 0.41911 0.93538 ++ {0.0} {} 0.0 59.9240 0 {} 0 34 {5.HD2} 0.91973 0.03988 0.06704 ++ {0.0} {} {5.CD2} 24.69030 0.55818 1.23478 ++ {0.0} {} 0.0 118.0010 0 {} 0 35 {} 1.26892 0.02726 0.04372 ++ {0.0} {} {} 27.16791 0.42978 0.92436 ++ {0.0} {} 0.0 99.2075 0 {} 0 36 {} 1.19831 0.02638 0.04116 ++ {0.0} {} {} 24.27768 0.55842 1.08183 ++ {0.0} {} 0.0 77.5461 0 {} 0 37 {} 1.57536 0.03000 0.04426 ++ {0.0} {} {} 30.83868 0.38567 1.02550 ++ {0.0} {} 0.0 100.7145 0 {} 0 38 {} 1.19595 0.02677 0.08735 ++ {0.0} {} {} 31.40681 0.47533 1.37297 ++ {0.0} {} 0.0 441.3851 0 {} 0 39 {} 1.16121 0.01622 0.06810 ++ {0.0} {} {} 33.55269 0.40375 0.92721 ++ {0.0} {} 0.0 97.3807 0 {} 0 40 {4.HG1} 2.36879 0.03620 0.03915 ++ {0.0} {} {4.CG} 32.98367 0.96695 1.02534 ++ {0.0} {} 0.0 21.5765 0 {} 0 41 {9.HG2} 2.18938 0.01460 0.04280 ++ {0.0} {} {9.CG} 32.87591 0.34573 0.81385 ++ {0.0} {} 0.0 35.4998 0 {} 0 42 {10.HD1} 3.16993 0.06267 0.12098 ++ {0.0} {} {10.CD} 43.24552 0.66192 1.19073 ++ {0.0} {} 0.0 64.5789 0 {} 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 6009.615 Hz . . . 2347.81 . . 30451 1 2 . . H 1 H . . 6009.594 Hz . . . 2347.81 . . 30451 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 30451 _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 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1Hx 1Hy tocsy600.nv 6009.61523437 6009.61523437 500.131988525 500.131988525 1Hx.L 1Hx.P 1Hx.W 1Hx.B 1Hx.E 1Hx.J 1Hx.U 1Hy.L 1Hy.P 1Hy.W 1Hy.B 1Hy.E 1Hy.J 1Hy.U vol int stat comment flag0 0 {2.HN} 8.53338 0.02876 0.05190 ++ {0.0} {} {2.HA} 4.19884 0.07746 0.06357 ++ {0.0} {} 0.0 175.8780 0 {} 0 1 {4.HN} 8.02455 0.03006 0.06114 ++ {0.0} {} {4.HA} 3.77451 0.06943 0.10863 ++ {0.0} {} 0.0 78.2482 0 {} 0 2 {} 7.71705 0.03231 0.05522 ++ {0.0} {} {} 5.20572 0.13908 0.14576 ++ {0.0} {} 0.0 246.6970 -1 {} 0 3 {9.HN} 8.08773 0.03231 0.04471 ++ {0.0} {} {9.HA} 4.22497 0.13908 0.09924 ++ {0.0} {} 0.0 246.6970 0 {} 0 4 {8.HN} 8.00213 0.02405 0.04228 ++ {0.0} {} {8.HA} 4.52759 0.07349 0.10979 ++ {0.0} {} 0.0 164.1180 0 {} 0 5 {3.HN} 7.93619 0.03364 0.06483 ++ {0.0} {} {3.HA} 4.32807 0.06438 0.07809 ++ {0.0} {} 0.0 115.1910 0 {} 0 6 {10.HN} 7.84394 0.03483 0.05816 ++ {0.0} {} {10.HA} 4.20650 0.07792 0.09742 ++ {0.0} {} 0.0 227.3400 0 {} 0 7 {5.HN} 7.69867 0.02853 0.05824 ++ {0.0} {} {5.HA} 4.11287 0.07567 0.10681 ++ {0.0} {} 0.0 200.8480 0 {} 0 8 {1.HT1} 7.64089 0.02044 0.06876 ++ {0.0} {} {1.HA} 4.12449 0.05823 0.07008 ++ {0.0} {} 0.0 141.2520 0 {} 0 9 {6.HN} 7.55633 0.03469 0.04443 ++ {0.0} {} {6.HA} 3.82715 0.09782 0.07197 ++ {0.0} {} 0.0 53.4124 0 {} 0 10 {7.HN} 7.76960 0.03476 0.04868 ++ {0.0} {} {7.HA} 3.93807 0.07206 0.04936 ++ {0.0} {} 0.0 55.7668 0 {} 0 11 {1.HT1} 7.64096 0.02060 0.05449 ++ {0.0} {} {1.HB1} 3.97775 0.06081 0.11816 ++ {0.0} {} 0.0 107.7180 0 {} 0 12 {} 4.18712 0.02728 0.03890 ++ {0.0} {} {} 8.56565 0.05380 0.17191 ++ {0.0} {} 0.0 75.2593 -1 {} 0 13 {} 4.21264 0.05097 0.04475 ++ {0.0} {} {} 8.08688 0.07614 0.11860 ++ {0.0} {} 0.0 116.2700 -1 {} 0 14 {} 4.18942 0.03797 0.05234 ++ {0.0} {} {} 7.85430 0.06329 0.11952 ++ {0.0} {} 0.0 104.7990 -1 {} 0 15 {} 4.10451 0.02942 0.05225 ++ {0.0} {} {} 7.68650 0.11830 0.20600 ++ {0.0} {} 0.0 136.2250 -1 {} 0 16 {} 3.89188 0.04723 0.06747 ++ {0.0} {} {} 7.55171 0.09922 0.10735 ++ {0.0} {} 0.0 42.0391 -1 {} 0 17 {2.HN} 8.53191 0.02854 0.04392 ++ {0.0} {} {2.HB1} 1.96646 0.07499 0.07950 ++ {0.0} {} 0.0 25.5962 0 {} 0 18 {2.HN} 8.52851 0.01279 0.03553 ++ {0.0} {} {2.HB2} 1.81715 0.08649 0.08628 ++ {0.0} {} 0.0 20.9279 0 {} 0 19 {2.HN} 8.53352 0.01635 0.04783 ++ {0.0} {} {2.HG1} 1.54140 0.05124 0.10339 ++ {0.0} {} 0.0 22.1374 0 {} 0 20 {4.HN} 8.02286 0.01587 0.05014 ++ {0.0} {} {4.HB1} 2.08700 0.09857 0.11262 ++ {0.0} {} 0.0 23.5461 0 {} 0 21 {4.HN} 8.10895 0.03565 0.03961 ++ {0.0} {} {4.HB2} 1.70782 0.12632 0.13897 ++ {0.0} {} 0.0 35.0076 -1 {} 0 22 {9.HN} 8.08402 0.03964 0.03683 ++ {0.0} {} {9.HG1} 2.44123 0.07227 0.12220 ++ {0.0} {} 0.0 100.6060 0 {} 0 23 {9.HN} 8.08613 0.03023 0.04862 ++ {0.0} {} {9.HB1} 2.16340 0.15486 0.10361 ++ {0.0} {} 0.0 88.0059 0 {} 0 24 {9.HN} 8.08387 0.03023 0.04107 ++ {0.0} {} {9.HB2} 2.07783 0.15486 0.09435 ++ {0.0} {} 0.0 88.0059 0 {} 0 25 {8.HN} 8.00306 0.03246 0.05190 ++ {0.0} {} {8.HB1} 3.25897 0.08483 0.13284 ++ {0.0} {} 0.0 109.0620 0 {} 0 26 {3.HN} 7.94028 0.02794 0.05172 ++ {0.0} {} {3.HB1} 3.08317 0.12757 0.15188 ++ {0.0} {} 0.0 51.0611 0 {} 0 27 {10.HN} 7.84653 0.03512 0.04132 ++ {0.0} {} {10.HD1} 3.17166 0.06667 0.06324 ++ {0.0} {} 0.0 37.9825 0 {} 0 28 {10.HN} 7.84935 0.02882 0.05590 ++ {0.0} {} {10.HB1} 1.92701 0.16261 0.11040 ++ {0.0} {} 0.0 72.5880 0 {} 0 29 {10.HN} 7.84515 0.02900 0.05809 ++ {0.0} {} {10.HG1} 1.71190 0.09175 0.11058 ++ {0.0} {} 0.0 72.8088 0 {} 0 30 {7.HN} 7.75951 0.02828 0.07091 ++ {0.0} {} {7.HB} 1.90136 0.06365 0.14729 ++ {0.0} {} 0.0 32.5722 0 {} 0 31 {7.HN} 7.75939 0.06424 0.05846 ++ {0.0} {} {7.HG21} 0.69245 0.09857 0.13242 ++ {0.0} {} 0.0 32.1686 0 {} 0 32 {} 7.38076 0.02139 0.02374 ++ {0.0} {} {} 0.58637 0.09857 0.14081 ++ {0.0} {} 0.0 26.8192 -1 {} 0 33 {5.HN} 7.69932 0.02804 0.03612 ++ {0.0} {} {5.HG} 1.82132 0.09857 0.08917 ++ {0.0} {} 0.0 46.0042 0 {} 0 34 {5.HN} 7.70079 0.02540 0.05334 ++ {0.0} {} {5.HB1} 1.69112 0.09857 0.12552 ++ {0.0} {} 0.0 60.6372 0 {} 0 35 {5.HN} 7.69726 0.02844 0.05967 ++ {0.0} {} {5.HD11} 0.86525 0.07928 0.06906 ++ {0.0} {} 0.0 41.4922 0 {} 0 36 {6.HN} 7.55779 0.03591 0.05001 ++ {0.0} {} {6.HB} 1.91845 0.06105 0.10926 ++ {0.0} {} 0.0 46.1505 0 {} 0 37 {6.HN} 7.55678 0.04299 0.06101 ++ {0.0} {} {6.HD11} 0.87175 0.07317 0.07816 ++ {0.0} {} 0.0 60.5021 0 {} 0 38 {2.HH11} 7.06840 0.03324 0.04800 ++ {0.0} {} {2.HG1} 1.50262 0.10173 0.13584 ++ {0.0} {} 0.0 39.9591 0 {} 0 39 {10.HE} 7.19895 0.04274 0.06324 ++ {0.0} {} {10.HB2} 1.70923 0.09484 0.10341 ++ {0.0} {} 0.0 120.2530 0 {} 0 40 {10.HH11} 7.14588 0.03902 0.04169 ++ {0.0} {} {10.HB2} 1.70090 0.07704 0.10452 ++ {0.0} {} 0.0 52.1922 0 {} 0 41 {2.HH11} 7.07052 0.02681 0.04369 ++ {0.0} {} {2.HB2} 1.81995 0.09857 0.09627 ++ {0.0} {} 0.0 39.0694 0 {} 0 42 {10.HE} 7.18263 0.02149 0.03070 ++ {0.0} {} {10.HB1} 1.87167 0.05495 0.04639 ++ {0.0} {} 0.0 34.0561 0 {} 0 43 {} 7.19619 0.03007 0.04296 ++ {0.0} {} {} 1.93642 0.08818 0.06846 ++ {0.0} {} 0.0 35.8555 0 {} 0 44 {10.HN} 7.20135 0.04014 0.06643 ++ {0.0} {} {10.HD1} 3.17244 0.08148 0.11334 ++ {0.0} {} 0.0 282.0640 0 {} 0 45 {2.HH11} 7.07144 0.03757 0.06192 ++ {0.0} {} {2.HD1} 3.12825 0.06526 0.09447 ++ {0.0} {} 0.0 197.8180 0 {} 0 46 {8.HE1} 8.61191 0.01527 0.03096 ++ {0.0} {} {8.HD1} 7.35457 0.05755 0.15533 ++ {0.0} {} 0.0 369.9630 0 {} 0 47 {8.HD1} 7.34270 0.01665 0.03642 ++ {0.0} {} {8.HE1} 8.64149 0.04819 0.15402 ++ {0.0} {} 0.0 254.1450 0 {} 0 48 {3.HE1} 7.66147 0.02171 0.08841 ++ {0.0} {} {3.HD1} 7.31861 0.07494 0.12422 ++ {0.0} {} 0.0 532.3650 0 {} 0 49 {3.HD1} 7.33641 0.04816 0.06232 ++ {0.0} {} {3.HE1} 7.68918 0.07846 0.15968 ++ {0.0} {} 0.0 530.7390 0 {} 0 50 {9.HE21} 7.38276 0.02036 0.05736 ++ {0.0} {} {9.HE22} 6.78616 0.05993 0.07529 ++ {0.0} {} 0.0 189.0520 0 {} 0 51 {9.HE22} 6.77326 0.02534 0.04281 ++ {0.0} {} {9.HE21} 7.39214 0.07322 0.08700 ++ {0.0} {} 0.0 206.1640 0 {} 0 52 {} 7.74916 0.02812 0.04277 ++ {0.0} {} {} 3.59602 0.06524 0.12272 ++ {0.0} {} 0.0 126.7840 -1 {} 0 53 {} 7.08812 0.03902 0.05574 ++ {0.0} {} {} 2.52590 0.06029 0.13738 ++ {0.0} {} 0.0 130.8970 -1 {} 0 54 {} 3.97538 0.04191 0.05750 ++ {0.0} {} {} 7.62950 0.08332 0.10327 ++ {0.0} {} 0.0 67.5856 -1 {} 0 55 {} 3.95259 0.01587 0.02139 ++ {0.0} {} {} 7.01050 0.05744 0.08283 ++ {0.0} {} 0.0 98.2758 -1 {} 0 56 {} 3.82188 0.04849 0.07191 ++ {0.0} {} {} 7.57233 0.06876 0.12526 ++ {0.0} {} 0.0 119.7120 -1 {} 0 57 {} 3.77393 0.02880 0.03524 ++ {0.0} {} {} 8.03061 0.06412 0.07911 ++ {0.0} {} 0.0 71.5681 -1 {} 0 58 {} 3.59043 0.04928 0.05243 ++ {0.0} {} {} 7.76475 0.07419 0.08353 ++ {0.0} {} 0.0 62.7353 -1 {} 0 59 {2.HN} 8.53050 0.00887 0.03044 ++ {0.0} {} {2.HD1} 3.12666 0.04812 0.04465 ++ {0.0} {} 0.0 11.3590 0 {} 0 60 {2.HN} 8.53044 0.01210 0.03575 ++ {0.0} {} {1.HT1} 7.65344 0.13867 0.05348 ++ {0.0} {} 0.0 -11.7425 0 {} 0 61 {2.HN} 8.53036 0.01189 0.06666 ++ {0.0} {} {3.HN} 7.95098 0.08904 0.06077 ++ {0.0} {} 0.0 -12.5171 0 {} 0 62 {} 1.70088 0.05945 0.13201 ++ {0.0} {} {} 4.19191 0.14053 0.25333 ++ {0.0} {} 0.0 137.7810 -1 {} 0 63 {} 1.91704 0.05136 0.07167 ++ {0.0} {} {} 4.20581 0.06933 0.11813 ++ {0.0} {} 0.0 90.4782 -1 {} 0 64 {} 3.14391 0.08068 0.10430 ++ {0.0} {} {} 4.19976 0.07916 0.12959 ++ {0.0} {} 0.0 102.0580 -1 {} 0 65 {} 1.83175 0.07274 0.11441 ++ {0.0} {} {} 4.20147 0.11044 0.16071 ++ {0.0} {} 0.0 95.0291 -1 {} 0 66 {} 1.48869 0.09517 0.16522 ++ {0.0} {} {} 3.11569 0.11869 0.18415 ++ {0.0} {} 0.0 82.3825 -1 {} 0 67 {} 1.48653 0.03080 0.04400 ++ {0.0} {} {} 1.95028 0.05404 0.07720 ++ {0.0} {} 0.0 43.4483 -1 {} 0 68 {} 3.11636 0.04398 0.08107 ++ {0.0} {} {} 1.49748 0.09004 0.17277 ++ {0.0} {} 0.0 109.1730 -1 {} 0 69 {} 1.94753 0.06155 0.08285 ++ {0.0} {} {} 1.51057 0.08807 0.12843 ++ {0.0} {} 0.0 30.7015 -1 {} 0 70 {} 1.80729 0.04545 0.08171 ++ {0.0} {} {} 1.50188 0.15471 0.21066 ++ {0.0} {} 0.0 71.7286 -1 {} 0 71 {} 1.69922 0.04945 0.15327 ++ {0.0} {} {} 1.70706 0.11070 0.18110 ++ {0.0} {} 0.0 1405.6499 -1 {} 0 72 {} 1.69922 0.04945 0.15327 ++ {0.0} {} {} 1.70706 0.11070 0.18110 ++ {0.0} {} 0.0 1405.6499 -1 {} 0 73 {} 1.48732 0.05783 0.06031 ++ {0.0} {} {} 1.81337 0.07222 0.07489 ++ {0.0} {} 0.0 71.1844 -1 {} 0 74 {} 4.09150 0.03389 0.03832 ++ {0.0} {} {} 1.81152 0.11999 0.13695 ++ {0.0} {} 0.0 86.6826 -1 {} 0 75 {} 1.91916 0.05463 0.11078 ++ {0.0} {} {} 3.16912 0.08714 0.16039 ++ {0.0} {} 0.0 180.3780 -1 {} 0 76 {} 1.82084 0.07649 0.11441 ++ {0.0} {} {} 3.16847 0.10844 0.18916 ++ {0.0} {} 0.0 196.9640 -1 {} 0 77 {} 1.70120 0.05099 0.12589 ++ {0.0} {} {} 3.17319 0.06832 0.16626 ++ {0.0} {} 0.0 472.7040 -1 {} 0 78 {} 3.95049 0.02152 0.05010 ++ {0.0} {} {} 4.11138 0.08235 0.14081 ++ {0.0} {} 0.0 404.3100 -1 {} 0 79 {} 4.11363 0.03454 0.04992 ++ {0.0} {} {} 3.97135 0.05759 0.09488 ++ {0.0} {} 0.0 294.6750 -1 {} 0 80 {} 4.11287 0.02942 0.04764 ++ {0.0} {} {} 7.62424 0.11830 0.08884 ++ {0.0} {} 0.0 136.2250 -1 {} 0 81 {} 3.94362 0.01552 0.03668 ++ {0.0} {} {} 7.77828 0.06480 0.07883 ++ {0.0} {} 0.0 32.7054 -1 {} 0 82 {} 2.48356 0.04184 0.04666 ++ {0.0} {} {} 3.77789 0.07580 0.09475 ++ {0.0} {} 0.0 46.5062 -1 {} 0 83 {} 2.35815 0.03854 0.05188 ++ {0.0} {} {} 3.77548 0.07633 0.11927 ++ {0.0} {} 0.0 61.2294 -1 {} 0 84 {} 2.08543 0.03854 0.07292 ++ {0.0} {} {} 3.77878 0.07812 0.14163 ++ {0.0} {} 0.0 119.4830 -1 {} 0 85 {} 1.81041 0.02055 0.02936 ++ {0.0} {} {} 4.11368 0.08562 0.06780 ++ {0.0} {} 0.0 88.6607 -1 {} 0 86 {} 0.92207 0.02892 0.02887 ++ {0.0} {} {} 4.12194 0.07322 0.07304 ++ {0.0} {} 0.0 106.8470 -1 {} 0 87 {} 0.86326 0.04167 0.04877 ++ {0.0} {} {} 4.10471 0.11316 0.14970 ++ {0.0} {} 0.0 158.1550 -1 {} 0 88 {} 0.91707 0.02609 0.04628 ++ {0.0} {} {} 1.80439 0.15491 0.14107 ++ {0.0} {} 0.0 792.8800 -1 {} 0 89 {} 0.86441 0.03002 0.06161 ++ {0.0} {} {} 1.80342 0.15953 0.15225 ++ {0.0} {} 0.0 825.2220 -1 {} 0 90 {} 1.64771 0.01232 0.01381 ++ {0.0} {} {} -0.13013 0.06593 0.07590 ++ {0.0} {} 0.0 246.4769 -1 {} 0 91 {} 0.91894 0.02609 0.05900 ++ {0.0} {} {} 1.67617 0.15491 0.20413 ++ {0.0} {} 0.0 792.8800 -1 {} 0 92 {} 0.86628 0.03002 0.06161 ++ {0.0} {} {} 1.67872 0.09110 0.13014 ++ {0.0} {} 0.0 825.2220 -1 {} 0 93 {} 4.08538 0.05499 0.06712 ++ {0.0} {} {} 0.87377 0.07055 0.07698 ++ {0.0} {} 0.0 94.2838 -1 {} 0 94 {} 3.94445 0.05134 0.07334 ++ {0.0} {} {} 0.87025 0.09539 0.10698 ++ {0.0} {} 0.0 102.2640 -1 {} 0 95 {} 3.79942 0.04312 0.06161 ++ {0.0} {} {} -0.03775 0.06877 0.07025 ++ {0.0} {} 0.0 87.5717 -1 {} 0 96 {} 3.82048 0.04149 0.07380 ++ {0.0} {} {} 0.86698 0.07574 0.15678 ++ {0.0} {} 0.0 354.6730 -1 {} 0 97 {} 2.04535 0.07921 0.08758 ++ {0.0} {} {} 0.86379 0.10898 0.12241 ++ {0.0} {} 0.0 97.0769 -1 {} 0 98 {} 1.91976 0.06992 0.16135 ++ {0.0} {} {} 0.86348 0.06719 0.15248 ++ {0.0} {} 0.0 329.2350 -1 {} 0 99 {} 1.89237 0.06054 0.13987 ++ {0.0} {} {} 0.71900 0.07670 0.14081 ++ {0.0} {} 0.0 188.2004 -1 {} 0 100 {} 1.92131 0.04902 0.06259 ++ {0.0} {} {} 3.83440 0.05800 0.09244 ++ {0.0} {} 0.0 35.4476 -1 {} 0 101 {} 1.64454 0.03359 0.03479 ++ {0.0} {} {} 3.82362 0.06453 0.06718 ++ {0.0} {} 0.0 14.9926 -1 {} 0 102 {} 0.86583 0.03022 0.05290 ++ {0.0} {} {} 3.83175 0.06194 0.14696 ++ {0.0} {} 0.0 357.4640 -1 {} 0 103 {} 4.18812 0.03441 0.04735 ++ {0.0} {} {} 1.94688 0.07493 0.11629 ++ {0.0} {} 0.0 59.5540 -1 {} 0 104 {} 3.82018 0.02841 0.05471 ++ {0.0} {} {} 1.93802 0.06513 0.08664 ++ {0.0} {} 0.0 55.2482 -1 {} 0 105 {} 0.86129 0.03827 0.06299 ++ {0.0} {} {} 1.93123 0.15139 0.16446 ++ {0.0} {} 0.0 592.5210 -1 {} 0 106 {} 0.89612 0.03002 0.03741 ++ {0.0} {} {} 3.95105 0.06262 0.08920 ++ {0.0} {} 0.0 60.9815 -1 {} 0 107 {} 0.84274 0.03022 0.05290 ++ {0.0} {} {} 3.95201 0.06194 0.14696 ++ {0.0} {} 0.0 357.4640 -1 {} 0 108 {} 3.58799 0.02581 0.04338 ++ {0.0} {} {} 1.90638 0.07959 0.09407 ++ {0.0} {} 0.0 53.6154 -1 {} 0 109 {} 0.72456 0.02670 0.03814 ++ {0.0} {} {} 1.90324 0.08797 0.17748 ++ {0.0} {} 0.0 230.9380 -1 {} 0 110 {} 0.68562 0.03491 0.04987 ++ {0.0} {} {} 1.90130 0.09551 0.17932 ++ {0.0} {} 0.0 203.5452 -1 {} 0 111 {} 3.33180 0.02700 0.04253 ++ {0.0} {} {} 4.53924 0.06064 0.08952 ++ {0.0} {} 0.0 104.7140 -1 {} 0 112 {} 3.26246 0.05520 0.06635 ++ {0.0} {} {} 4.53835 0.06005 0.07873 ++ {0.0} {} 0.0 79.6061 -1 {} 0 113 {} 2.15781 0.05178 0.08029 ++ {0.0} {} {} 4.22616 0.14442 0.17537 ++ {0.0} {} 0.0 129.2140 -1 {} 0 114 {} 2.41327 0.09729 0.13857 ++ {0.0} {} {} 4.22595 0.06129 0.14081 ++ {0.0} {} 0.0 86.0489 -1 {} 0 115 {} 4.21453 0.03137 0.05434 ++ {0.0} {} {} 2.44459 0.06494 0.10813 ++ {0.0} {} 0.0 62.6329 -1 {} 0 116 {} 2.15977 0.07682 0.10006 ++ {0.0} {} {} 2.44326 0.09095 0.30580 ++ {0.0} {} 0.0 281.4940 -1 {} 0 117 {} 2.08349 0.04876 0.06965 ++ {0.0} {} {} 2.42064 0.10439 0.29008 ++ {0.0} {} 0.0 199.1260 -1 {} 0 118 {} 4.21718 0.03120 0.04255 ++ {0.0} {} {} 2.16064 0.05145 0.11966 ++ {0.0} {} 0.0 66.1160 -1 {} 0 119 {} 2.45679 0.04723 0.10555 ++ {0.0} {} {} 2.11974 0.06680 0.29229 ++ {0.0} {} 0.0 184.8140 -1 {} 0 120 {} 2.37887 0.12137 0.15548 ++ {0.0} {} {} 2.10103 0.18968 0.28554 ++ {0.0} {} 0.0 200.1980 -1 {} 0 121 {} 3.77123 0.05013 0.07881 ++ {0.0} {} {} 2.08932 0.07626 0.15681 ++ {0.0} {} 0.0 144.5570 -1 {} 0 122 {} 4.18683 0.04351 0.05078 ++ {0.0} {} {} 3.14810 0.04197 0.09870 ++ {0.0} {} 0.0 60.8331 -1 {} 0 123 {} 4.18989 0.04086 0.05444 ++ {0.0} {} {} 1.84573 0.09857 0.14081 ++ {0.0} {} 0.0 53.4242 -1 {} 0 124 {} 4.10431 0.05424 0.06573 ++ {0.0} {} {} 4.33937 0.05567 0.07316 ++ {0.0} {} 0.0 79.9684 -1 {} 0 125 {} 3.76924 0.03698 0.04574 ++ {0.0} {} {} 2.50461 0.07426 0.10652 ++ {0.0} {} 0.0 67.3411 -1 {} 0 126 {} 3.77070 0.03010 0.04941 ++ {0.0} {} {} 2.36644 0.07135 0.09015 ++ {0.0} {} 0.0 59.5644 -1 {} 0 127 {} 2.44593 0.02259 0.03227 ++ {0.0} {} {} 8.09447 0.07668 0.06717 ++ {0.0} {} 0.0 48.7892 -1 {} 0 128 {} 2.41276 0.03491 0.04987 ++ {0.0} {} {} 8.09602 0.08906 0.10546 ++ {0.0} {} 0.0 63.1577 -1 {} 0 129 {} 2.15851 0.05258 0.05560 ++ {0.0} {} {} 8.09589 0.08909 0.09625 ++ {0.0} {} 0.0 59.0484 -1 {} 0 130 {} 1.84161 0.03090 0.04415 ++ {0.0} {} {} 7.86039 0.09160 0.07190 ++ {0.0} {} 0.0 28.8882 -1 {} 0 131 {} 1.91892 0.04377 0.04179 ++ {0.0} {} {} 7.85851 0.07755 0.07156 ++ {0.0} {} 0.0 32.5848 -1 {} 0 132 {} 1.69937 0.03622 0.04098 ++ {0.0} {} {} 7.86055 0.07905 0.09348 ++ {0.0} {} 0.0 42.9386 -1 {} 0 133 {} 1.69665 0.04181 0.04528 ++ {0.0} {} {} 7.70794 0.03851 0.08530 ++ {0.0} {} 0.0 26.2197 -1 {} 0 134 {} 0.86460 0.02887 0.03929 ++ {0.0} {} {} 7.66565 0.13171 0.09614 ++ {0.0} {} 0.0 53.6897 -1 {} 0 135 {} 1.89321 0.01405 0.04203 ++ {0.0} {} {} 7.76041 0.08128 0.06168 ++ {0.0} {} 0.0 22.6243 -1 {} 0 136 {} 0.72994 0.03680 0.04432 ++ {0.0} {} {} 7.76904 0.07579 0.07888 ++ {0.0} {} 0.0 39.2002 -1 {} 0 137 {} 0.68476 0.02516 0.02782 ++ {0.0} {} {} 7.76748 0.06718 0.09613 ++ {0.0} {} 0.0 31.7899 -1 {} 0 138 {} 1.91268 0.01757 0.02510 ++ {0.0} {} {} 8.67484 0.06557 0.09367 ++ {0.0} {} 0.0 16.7669 -1 {} 0 139 {} 1.69490 0.03049 0.03077 ++ {0.0} {} {} 8.00868 0.08602 0.08684 ++ {0.0} {} 0.0 18.1419 -1 {} 0 140 {} 1.92386 0.05339 0.06710 ++ {0.0} {} {} 7.56332 0.08753 0.10737 ++ {0.0} {} 0.0 44.2263 -1 {} 0 141 {} 0.86460 0.02887 0.03574 ++ {0.0} {} {} 7.57283 0.13171 0.15629 ++ {0.0} {} 0.0 53.6897 -1 {} 0 142 {} 3.33037 0.02828 0.03297 ++ {0.0} {} {} 8.00500 0.07337 0.08670 ++ {0.0} {} 0.0 83.7738 -1 {} 0 143 {} 3.26328 0.03187 0.04553 ++ {0.0} {} {} 8.01056 0.06404 0.05219 ++ {0.0} {} 0.0 57.8505 -1 {} 0 144 {} 3.16000 0.03391 0.07467 ++ {0.0} {} {} 7.19641 0.06937 0.14931 ++ {0.0} {} 0.0 223.6190 -1 {} 0 145 {} 3.12187 0.03572 0.05202 ++ {0.0} {} {} 7.07283 0.05557 0.07651 ++ {0.0} {} 0.0 110.0041 -1 {} 0 146 {2.HN} 8.53177 0.02160 0.03397 ++ {0.0} {} {1.HA} 4.12627 0.03138 0.07023 ++ {0.0} {} 0.0 37.6707 0 {} 0 147 {2.HN} 8.53203 0.02696 0.03143 ++ {0.0} {} {1.HB1} 3.97902 0.05397 0.06663 ++ {0.0} {} 0.0 28.9586 0 {} 0 148 {} 8.53561 0.02405 0.03338 ++ {0.0} {} {} 7.08597 0.03743 0.05949 ++ {0.0} {} 0.0 21.8018 0 {} 0 149 {3.HN} 7.93567 0.02444 0.03648 ++ {0.0} {} {2.HA} 4.19909 0.04197 0.06858 ++ {0.0} {} 0.0 30.2892 0 {} 0 150 {3.HN} 7.94433 0.01671 0.02578 ++ {0.0} {} {2.HB1} 1.96454 0.08411 0.07919 ++ {0.0} {} 0.0 14.4845 0 {} 0 151 {3.HN} 7.93677 0.01181 0.02164 ++ {0.0} {} {2.HB2} 1.82508 0.05584 0.07709 ++ {0.0} {} 0.0 18.0260 0 {} 0 152 {} 7.94086 0.00802 0.01146 ++ {0.0} {} {} 1.45882 0.03081 0.01612 ++ {0.0} {} 0.0 13.2097 0 {} 0 153 {3.HN} 7.93935 0.00689 0.01735 ++ {0.0} {} {1.HA} 4.11826 0.03160 0.03431 ++ {0.0} {} 0.0 12.8841 0 {} 0 154 {3.HN} 7.93785 0.01521 0.02173 ++ {0.0} {} {2.HH11} 7.05550 0.03452 0.04323 ++ {0.0} {} 0.0 15.9398 0 {} 0 155 {3.HN} 7.93918 0.02899 0.04586 ++ {0.0} {} {2.HN} 8.54573 0.03434 0.07702 ++ {0.0} {} 0.0 58.5351 0 {} 0 156 {4.HN} 8.02699 0.02284 0.05284 ++ {0.0} {} {3.HB1} 3.07868 0.04928 0.19811 ++ {0.0} {} 0.0 30.5918 0 {} 0 157 {4.HN} 8.03005 0.02157 0.03155 ++ {0.0} {} {4.HG1} 2.50594 0.04004 0.08885 ++ {0.0} {} 0.0 20.5004 0 {} 0 158 {4.HN} 8.03003 0.02032 0.03476 ++ {0.0} {} {3.HA} 4.32376 0.04912 0.08252 ++ {0.0} {} 0.0 31.6830 0 {} 0 159 {4.HN} 8.02623 0.02822 0.05408 ++ {0.0} {} {5.HN} 7.71191 0.02876 0.05922 ++ {0.0} {} 0.0 56.7823 0 {} 0 160 {5.HN} 7.69944 0.01816 0.03082 ++ {0.0} {} {4.HN} 8.03994 0.03904 0.05096 ++ {0.0} {} 0.0 64.2195 0 {} 0 161 {4.HN} 8.02640 0.04574 0.02480 ++ {0.0} {} {1.HA} 4.11562 0.04013 0.04929 ++ {0.0} {} 0.0 24.6119 0 {} 0 162 {5.HN} 7.69741 0.02285 0.04319 ++ {0.0} {} {4.HA} 3.77719 0.02916 0.05724 ++ {0.0} {} 0.0 22.0201 0 {} 0 163 {5.HN} 7.69870 0.02597 0.04421 ++ {0.0} {} {4.HB1} 2.09047 0.03569 0.08109 ++ {0.0} {} 0.0 47.4483 0 {} 0 164 {5.HN} 7.70174 0.03607 0.04192 ++ {0.0} {} {6.HB} 1.92491 0.03536 0.06115 ++ {0.0} {} 0.0 23.4421 0 {} 0 165 {5.HN} 7.69613 0.04096 0.03971 ++ {0.0} {} {7.HG11} 0.91920 0.05628 0.03929 ++ {0.0} {} 0.0 25.4497 0 {} 0 166 {2.HH11} 7.03025 0.02892 0.06462 ++ {0.0} {} {5.HD11} 0.87173 0.03808 0.09657 ++ {0.0} {} 0.0 13.4732 0 {} 0 167 {6.HN} 7.55681 0.02246 0.03010 ++ {0.0} {} {5.HG} 1.82261 0.02846 0.07872 ++ {0.0} {} 0.0 20.7788 0 {} 0 168 {6.HN} 7.55856 0.02760 0.05228 ++ {0.0} {} {5.HB1} 1.67459 0.10048 0.20515 ++ {0.0} {} 0.0 53.4276 0 {} 0 169 {6.HN} 7.56264 0.03205 0.03297 ++ {0.0} {} {6.HG11} 1.24159 0.05628 0.08083 ++ {0.0} {} 0.0 25.4497 0 {} 0 170 {6.HN} 7.56730 0.01141 0.02113 ++ {0.0} {} {7.HG21} 0.68922 0.04431 0.03151 ++ {0.0} {} 0.0 15.1355 0 {} 0 171 {6.HN} 7.55845 0.02908 0.04836 ++ {0.0} {} {5.HA} 4.11127 0.03832 0.06843 ++ {0.0} {} 0.0 28.9220 0 {} 0 172 {6.HN} 7.55989 0.01963 0.04831 ++ {0.0} {} {7.HN} 7.77433 0.04928 0.05667 ++ {0.0} {} 0.0 58.8151 0 {} 0 173 {7.HN} 7.76387 0.02668 0.03117 ++ {0.0} {} {6.HN} 7.56956 0.03356 0.04113 ++ {0.0} {} 0.0 49.2014 0 {} 0 174 {7.HN} 7.75940 0.02841 0.03985 ++ {0.0} {} {8.HN} 8.01932 0.03271 0.06144 ++ {0.0} {} 0.0 67.3678 0 {} 0 175 {7.HN} 7.76517 0.02331 0.04278 ++ {0.0} {} {5.HA} 4.09951 0.03429 0.07448 ++ {0.0} {} 0.0 34.8802 0 {} 0 176 {7.HN} 7.75928 0.01309 0.03487 ++ {0.0} {} {6.HA} 3.82768 0.03075 0.03632 ++ {0.0} {} 0.0 34.7463 0 {} 0 177 {} 7.76093 0.02587 0.02785 ++ {0.0} {} {} 3.59312 0.03752 0.05266 ++ {0.0} {} 0.0 53.0809 0 {} 0 178 {7.HN} 7.75899 0.01482 0.05608 ++ {0.0} {} {5.HD11} 0.86355 0.04189 0.11309 ++ {0.0} {} 0.0 42.5628 0 {} 0 179 {} 8.00617 0.02132 0.03062 ++ {0.0} {} {} 3.59347 0.03014 0.05950 ++ {0.0} {} 0.0 47.8773 0 {} 0 180 {8.HN} 8.00269 0.02954 0.06115 ++ {0.0} {} {8.HB2} 3.34250 0.04928 0.11813 ++ {0.0} {} 0.0 61.6248 0 {} 0 181 {8.HN} 8.00692 0.02689 0.04966 ++ {0.0} {} {7.HB} 1.90244 0.04884 0.10367 ++ {0.0} {} 0.0 60.1884 0 {} 0 182 {8.HN} 8.01285 0.02232 0.02229 ++ {0.0} {} {7.HG11} 0.85750 0.05710 0.06237 ++ {0.0} {} 0.0 18.4877 0 {} 0 183 {8.HN} 8.00544 0.02328 0.03571 ++ {0.0} {} {7.HG12} 0.69228 0.05069 0.07961 ++ {0.0} {} 0.0 43.7703 0 {} 0 184 {8.HN} 8.00593 0.02711 0.04681 ++ {0.0} {} {7.HN} 7.77477 0.04122 0.08340 ++ {0.0} {} 0.0 70.0123 0 {} 0 185 {9.HN} 8.08489 0.01776 0.02538 ++ {0.0} {} {8.HB2} 3.34311 0.06508 0.05810 ++ {0.0} {} 0.0 19.8385 0 {} 0 186 {9.HN} 8.07918 0.02339 0.03860 ++ {0.0} {} {8.HB1} 3.26626 0.07908 0.09303 ++ {0.0} {} 0.0 33.6282 0 {} 0 187 {9.HN} 8.08535 0.02753 0.03347 ++ {0.0} {} {8.HA} 4.53415 0.06425 0.07810 ++ {0.0} {} 0.0 39.2424 0 {} 0 188 {9.HN} 8.08705 0.02635 0.03898 ++ {0.0} {} {10.HN} 7.86203 0.03425 0.06998 ++ {0.0} {} 0.0 62.0374 0 {} 0 189 {} 8.08748 0.02535 0.03627 ++ {0.0} {} {} 8.01915 0.04928 0.07041 ++ {0.0} {} 0.0 69.2177 -1 {} 0 190 {10.HN} 7.84968 0.02306 0.04317 ++ {0.0} {} {9.HB1} 2.16454 0.04459 0.08417 ++ {0.0} {} 0.0 26.3367 0 {} 0 191 {10.HN} 7.84780 0.02496 0.06630 ++ {0.0} {} {10.HB2} 1.85299 0.08239 0.11865 ++ {0.0} {} 0.0 54.4598 0 {} 0 192 {10.HN} 7.84740 0.01912 0.02353 ++ {0.0} {} {8.HD1} 7.34622 0.03379 0.05213 ++ {0.0} {} 0.0 18.4151 0 {} 0 193 {10.HN} 7.84943 0.03317 0.06419 ++ {0.0} {} {9.HN} 8.09960 0.03360 0.07648 ++ {0.0} {} 0.0 80.2296 0 {} 0 194 {5.HN} 7.70028 0.03435 0.05270 ++ {0.0} {} {6.HN} 7.57246 0.04602 0.09847 ++ {0.0} {} 0.0 60.9128 0 {} 0 195 {6.HN} 7.55783 0.04312 0.07144 ++ {0.0} {} {5.HN} 7.70311 0.04928 0.09959 ++ {0.0} {} 0.0 160.9820 0 {} 0 196 {1.HT1} 7.64292 0.01951 0.03090 ++ {0.0} {} {2.HN} 8.54769 0.03967 0.07889 ++ {0.0} {} 0.0 65.6459 0 {} 0 197 {2.HA} 4.18065 0.02358 0.03566 ++ {0.0} {} {2.HN} 8.54257 0.02668 0.04749 ++ {0.0} {} 0.0 19.5404 0 {} 0 198 {9.HA} 4.21238 0.03684 0.05718 ++ {0.0} {} {9.HN} 8.10249 0.03331 0.06174 ++ {0.0} {} 0.0 26.6241 0 {} 0 199 {10.HA} 4.19808 0.03293 0.05698 ++ {0.0} {} {10.HN} 7.86173 0.02935 0.06411 ++ {0.0} {} 0.0 33.2155 0 {} 0 200 {5.HA} 4.09886 0.03480 0.06163 ++ {0.0} {} {5.HN} 7.71893 0.04928 0.06703 ++ {0.0} {} 0.0 32.0426 0 {} 0 201 {1.HA} 4.11289 0.02518 0.03752 ++ {0.0} {} {1.HT1} 7.65574 0.04052 0.07041 ++ {0.0} {} 0.0 51.0590 0 {} 0 202 {1.HB1} 3.96664 0.03633 0.06945 ++ {0.0} {} {1.HT1} 7.65549 0.03323 0.07349 ++ {0.0} {} 0.0 86.4940 0 {} 0 203 {7.HA} 3.93479 0.00446 0.02184 ++ {0.0} {} {7.HN} 7.75606 0.02510 0.04798 ++ {0.0} {} 0.0 10.7840 0 {} 0 204 {6.HA} 3.81204 0.04232 0.06283 ++ {0.0} {} {6.HN} 7.57087 0.03259 0.07179 ++ {0.0} {} 0.0 38.8694 0 {} 0 205 {4.HA} 3.76444 0.03238 0.06298 ++ {0.0} {} {4.HN} 8.03785 0.04152 0.07586 ++ {0.0} {} 0.0 59.4823 0 {} 0 206 {8.HB1} 3.32979 0.02756 0.04605 ++ {0.0} {} {8.HN} 8.01659 0.03614 0.07438 ++ {0.0} {} 0.0 81.3108 0 {} 0 207 {1.HA} 4.11497 0.00835 0.02633 ++ {0.0} {} {2.HN} 8.54029 0.02915 0.04727 ++ {0.0} {} 0.0 16.0149 0 {} 0 208 {1.HB1} 3.96947 0.02558 0.03890 ++ {0.0} {} {2.HN} 8.54604 0.04135 0.06140 ++ {0.0} {} 0.0 30.9454 0 {} 0 209 {2.HB1} 1.96714 0.03765 0.04732 ++ {0.0} {} {2.HN} 8.54899 0.04145 0.05251 ++ {0.0} {} 0.0 23.0162 0 {} 0 210 {2.HB2} 1.81221 0.02259 0.05122 ++ {0.0} {} {2.HN} 8.54534 0.02694 0.05476 ++ {0.0} {} 0.0 27.5865 0 {} 0 211 {2.HD1} 3.10055 0.01411 0.04086 ++ {0.0} {} {2.HN} 8.54389 0.02672 0.02931 ++ {0.0} {} 0.0 16.2593 0 {} 0 212 {2.HG1} 1.54984 0.03241 0.04630 ++ {0.0} {} {2.HN} 8.54249 0.04179 0.05096 ++ {0.0} {} 0.0 15.5283 0 {} 0 213 {2.HG2} 1.47164 0.03171 0.04530 ++ {0.0} {} {2.HN} 8.54776 0.03449 0.04033 ++ {0.0} {} 0.0 14.6832 0 {} 0 214 {3.HB1} 3.11007 0.04329 0.04633 ++ {0.0} {} {4.HN} 8.04201 0.03764 0.05422 ++ {0.0} {} 0.0 27.3704 0 {} 0 215 {3.HB2} 3.05329 0.05492 0.05942 ++ {0.0} {} {4.HN} 8.04316 0.03380 0.05125 ++ {0.0} {} 0.0 29.3614 0 {} 0 216 {4.HB1} 2.07814 0.03871 0.06574 ++ {0.0} {} {4.HN} 8.03900 0.03785 0.08801 ++ {0.0} {} 0.0 71.1947 0 {} 0 217 {4.HA} 3.76802 0.01409 0.04587 ++ {0.0} {} {5.HN} 7.71394 0.03435 0.05919 ++ {0.0} {} 0.0 23.0272 0 {} 0 218 {4.HB1} 2.08448 0.04299 0.05254 ++ {0.0} {} {5.HN} 7.70912 0.04233 0.05884 ++ {0.0} {} 0.0 30.2977 0 {} 0 219 {5.HB2} 1.81121 0.03408 0.05124 ++ {0.0} {} {5.HN} 7.71355 0.02854 0.05246 ++ {0.0} {} 0.0 42.7408 0 {} 0 220 {5.HB1} 1.69387 0.04218 0.07479 ++ {0.0} {} {5.HN} 7.71373 0.03152 0.06534 ++ {0.0} {} 0.0 79.3650 0 {} 0 221 {5.HD11} 0.86692 0.03156 0.04366 ++ {0.0} {} {5.HN} 7.70848 0.05728 0.08137 ++ {0.0} {} 0.0 37.8416 0 {} 0 222 {5.HD21} 0.92389 0.01428 0.02610 ++ {0.0} {} {7.HN} 7.71549 0.02588 0.04147 ++ {0.0} {} 0.0 19.6171 0 {} 0 223 {5.HB1} 1.67563 0.02259 0.11259 ++ {0.0} {} {6.HN} 7.57247 0.03440 0.05664 ++ {0.0} {} 0.0 23.0758 0 {} 0 224 {6.HB} 1.90990 0.02259 0.10562 ++ {0.0} {} {6.HN} 7.57087 0.03440 0.07023 ++ {0.0} {} 0.0 23.0758 0 {} 0 225 {6.HD11} 0.86527 0.03142 0.04892 ++ {0.0} {} {6.HN} 7.56928 0.03719 0.09209 ++ {0.0} {} 0.0 77.2014 0 {} 0 226 {4.HA} 3.76729 0.04930 0.05149 ++ {0.0} {} {7.HN} 7.75532 0.03346 0.04646 ++ {0.0} {} 0.0 31.8952 0 {} 0 227 {} 3.57598 0.01988 0.02840 ++ {0.0} {} {} 8.26368 0.03453 0.03076 ++ {0.0} {} 0.0 53.6717 -1 {} 0 228 {8.HB2} 3.25481 0.04703 0.07385 ++ {0.0} {} {8.HN} 8.01689 0.03689 0.06878 ++ {0.0} {} 0.0 67.9944 0 {} 0 229 {7.HG21} 0.72994 0.04703 0.04975 ++ {0.0} {} {8.HN} 8.02242 0.03689 0.07185 ++ {0.0} {} 0.0 67.9944 0 {} 0 230 {7.HG21} 0.67485 0.03438 0.05323 ++ {0.0} {} {8.HN} 8.02597 0.05136 0.07160 ++ {0.0} {} 0.0 29.1657 0 {} 0 231 {8.HB1} 3.32775 0.02354 0.04987 ++ {0.0} {} {9.HN} 8.10014 0.03511 0.05679 ++ {0.0} {} 0.0 28.6533 0 {} 0 232 {8.HB2} 3.24168 0.00509 0.07213 ++ {0.0} {} {9.HN} 8.10216 0.01052 0.07182 ++ {0.0} {} 0.0 14.1056 0 {} 0 233 {9.HG1} 2.40445 0.03542 0.03716 ++ {0.0} {} {9.HN} 8.10080 0.03322 0.04271 ++ {0.0} {} 0.0 25.4395 0 {} 0 234 {9.HB1} 2.15907 0.04468 0.07009 ++ {0.0} {} {9.HN} 8.10059 0.03473 0.07429 ++ {0.0} {} 0.0 68.4374 0 {} 0 235 {3.HB1} 3.04766 0.00991 0.07329 ++ {0.0} {} {2.HH11} 7.04760 0.03752 0.10291 ++ {0.0} {} 0.0 15.5552 0 {} 0 236 {9.HB1} 2.15536 0.02827 0.05264 ++ {0.0} {} {10.HN} 7.86447 0.03565 0.04584 ++ {0.0} {} 0.0 19.5107 0 {} 0 237 {10.HB1} 1.92357 0.02818 0.06420 ++ {0.0} {} {10.HN} 7.86010 0.03278 0.06135 ++ {0.0} {} 0.0 34.5300 0 {} 0 238 {10.HG1} 1.69777 0.04988 0.07303 ++ {0.0} {} {10.HN} 7.86117 0.02506 0.06198 ++ {0.0} {} 0.0 34.2444 0 {} 0 239 {10.HB1} 1.84441 0.04338 0.07241 ++ {0.0} {} {10.HN} 7.86012 0.03372 0.05989 ++ {0.0} {} 0.0 29.1560 0 {} 0 240 {7.HA} 3.93112 0.02221 0.03088 ++ {0.0} {} {9.HN} 8.07904 0.03356 0.03653 ++ {0.0} {} 0.0 21.6520 0 {} 0 241 {7.HB} 1.87977 0.02259 0.09671 ++ {0.0} {} {8.HN} 8.01111 0.05491 0.08924 ++ {0.0} {} 0.0 30.8310 0 {} 0 242 {3.HB2} 3.11121 0.04312 0.06161 ++ {0.0} {} {3.HN} 7.95466 0.03690 0.08566 ++ {0.0} {} 0.0 57.1424 0 {} 0 243 {3.HB1} 3.05396 0.04312 0.09712 ++ {0.0} {} {3.HN} 7.95223 0.03125 0.07824 ++ {0.0} {} 0.0 52.3554 0 {} 0 244 {6.HB} 1.89772 0.06464 0.11709 ++ {0.0} {} {7.HN} 7.77543 0.03775 0.08922 ++ {0.0} {} 0.0 66.1408 0 {} 0 245 {5.HD11} 0.86572 0.02652 0.05356 ++ {0.0} {} {7.HN} 7.77365 0.04120 0.08182 ++ {0.0} {} 0.0 50.1650 0 {} 0 246 {7.HG22} 0.67287 0.02922 0.07228 ++ {0.0} {} {7.HN} 7.77771 0.04241 0.10106 ++ {0.0} {} 0.0 114.8300 0 {} 0 247 {7.HG21} 0.72831 0.02670 0.05473 ++ {0.0} {} {7.HN} 7.77557 0.03808 0.06902 ++ {0.0} {} 0.0 30.7730 0 {} 0 248 {1.HB1} 3.97396 0.02740 0.06161 ++ {0.0} {} {1.HA} 4.12367 0.03030 0.07744 ++ {0.0} {} 0.0 138.4470 0 {} 0 249 {4.HB1} 2.08135 0.04327 0.09449 ++ {0.0} {} {5.HA} 4.11686 0.03938 0.08036 ++ {0.0} {} 0.0 43.9120 0 {} 0 250 {5.HB2} 1.80900 0.03498 0.08253 ++ {0.0} {} {5.HA} 4.10942 0.06844 0.09620 ++ {0.0} {} 0.0 56.8208 0 {} 0 251 {5.HB1} 1.69741 0.03948 0.10929 ++ {0.0} {} {5.HA} 4.11282 0.06299 0.11481 ++ {0.0} {} 0.0 77.5235 0 {} 0 252 {5.HD21} 0.91879 0.02348 0.04724 ++ {0.0} {} {5.HA} 4.11672 0.05187 0.10371 ++ {0.0} {} 0.0 67.9760 0 {} 0 253 {5.HD11} 0.86624 0.02476 0.04738 ++ {0.0} {} {5.HA} 4.11362 0.06792 0.12351 ++ {0.0} {} 0.0 109.7000 0 {} 0 254 {4.HA} 3.76588 0.01848 0.02825 ++ {0.0} {} {5.HA} 4.11452 0.02920 0.03186 ++ {0.0} {} 0.0 33.5850 0 {} 0 255 {8.HD1} 7.33851 0.02302 0.03782 ++ {0.0} {} {10.HA} 4.20615 0.04507 0.08284 ++ {0.0} {} 0.0 40.9691 0 {} 0 256 {10.HD1} 3.12911 0.05843 0.11727 ++ {0.0} {} {10.HA} 4.19957 0.03551 0.08026 ++ {0.0} {} 0.0 41.0638 0 {} 0 257 {10.HB1} 1.92529 0.04990 0.10141 ++ {0.0} {} {10.HA} 4.20041 0.04008 0.08602 ++ {0.0} {} 0.0 59.2371 0 {} 0 258 {2.HB2} 1.82385 0.07143 0.12154 ++ {0.0} {} {2.HA} 4.20074 0.03647 0.07852 ++ {0.0} {} 0.0 73.1975 0 {} 0 259 {10.HG1} 1.69888 0.04505 0.07825 ++ {0.0} {} {10.HA} 4.19899 0.04474 0.12513 ++ {0.0} {} 0.0 69.8807 0 {} 0 260 {2.HH11} 7.02920 0.02009 0.05944 ++ {0.0} {} {3.HA} 4.33098 0.05301 0.11142 ++ {0.0} {} 0.0 78.0540 0 {} 0 261 {3.HB1} 3.11163 0.05134 0.07334 ++ {0.0} {} {3.HA} 4.32662 0.05550 0.11023 ++ {0.0} {} 0.0 78.9836 0 {} 0 262 {3.HB2} 3.05040 0.05134 0.07334 ++ {0.0} {} {3.HA} 4.32507 0.04981 0.11426 ++ {0.0} {} 0.0 60.4030 0 {} 0 263 {5.HD11} 0.86083 0.02489 0.03518 ++ {0.0} {} {3.HA} 4.32857 0.04279 0.07749 ++ {0.0} {} 0.0 49.5632 0 {} 0 264 {4.HG1} 2.48750 0.02859 0.03538 ++ {0.0} {} {4.HA} 3.77674 0.04825 0.06088 ++ {0.0} {} 0.0 22.1944 0 {} 0 265 {4.HG2} 2.36757 0.02670 0.03814 ++ {0.0} {} {4.HA} 3.77098 0.04472 0.06953 ++ {0.0} {} 0.0 20.0322 0 {} 0 266 {4.HB1} 2.07867 0.05858 0.08906 ++ {0.0} {} {4.HA} 3.77138 0.03040 0.08391 ++ {0.0} {} 0.0 50.4432 0 {} 0 267 {} 0.52275 0.02547 0.03957 ++ {0.0} {} {} 3.80212 0.04120 0.07608 ++ {0.0} {} 0.0 37.6019 0 {} 0 268 {8.HB1} 3.32846 0.01545 0.03698 ++ {0.0} {} {5.HA} 4.11315 0.03176 0.05348 ++ {0.0} {} 0.0 25.4860 0 {} 0 269 {8.HB2} 3.26757 0.02254 0.04009 ++ {0.0} {} {5.HA} 4.11212 0.02645 0.05046 ++ {0.0} {} 0.0 24.1255 0 {} 0 270 {9.HB1} 2.15887 0.02250 0.05024 ++ {0.0} {} {6.HA} 3.82837 0.03580 0.04490 ++ {0.0} {} 0.0 21.6347 0 {} 0 271 {6.HB} 1.94133 0.01992 0.03069 ++ {0.0} {} {6.HA} 3.82314 0.03197 0.10004 ++ {0.0} {} 0.0 28.7349 0 {} 0 272 {6.HD11} 0.86444 0.03356 0.07097 ++ {0.0} {} {6.HA} 3.82706 0.03465 0.10316 ++ {0.0} {} 0.0 132.6270 0 {} 0 273 {7.HG11} 0.85063 0.02270 0.03642 ++ {0.0} {} {7.HA} 3.94251 0.04770 0.10271 ++ {0.0} {} 0.0 19.1619 0 {} 0 274 {7.HG21} 0.82457 0.01574 0.04230 ++ {0.0} {} {7.HA} 3.95069 0.03918 0.10249 ++ {0.0} {} 0.0 21.6660 0 {} 0 275 {8.HD2} 7.34055 0.01255 0.02359 ++ {0.0} {} {8.HB1} 3.33806 0.07831 0.07765 ++ {0.0} {} 0.0 31.5931 0 {} 0 276 {8.HD2} 7.34310 0.01659 0.02743 ++ {0.0} {} {8.HB2} 3.27637 0.06317 0.08211 ++ {0.0} {} 0.0 33.3549 0 {} 0 277 {8.HD1} 7.34068 0.01707 0.02074 ++ {0.0} {} {7.HG21} 0.73140 0.03764 0.04490 ++ {0.0} {} 0.0 30.2172 0 {} 0 278 {3.HE1} 7.68940 0.02438 0.04980 ++ {0.0} {} {3.HA} 4.33334 0.04682 0.12298 ++ {0.0} {} 0.0 47.9170 0 {} 0 279 {3.HZ} 7.58916 0.04416 0.02728 ++ {0.0} {} {3.HA} 4.33181 0.05609 0.10229 ++ {0.0} {} 0.0 38.1087 0 {} 0 280 {3.HZ} 7.58077 0.01991 0.03373 ++ {0.0} {} {3.HB2} 3.08939 0.03248 0.07880 ++ {0.0} {} 0.0 17.2325 0 {} 0 281 {} 7.34301 0.01387 0.01981 ++ {0.0} {} {} 1.92457 0.04002 0.03088 ++ {0.0} {} 0.0 15.8803 -1 {} 0 282 {8.HD1} 7.33994 0.01484 0.02646 ++ {0.0} {} {8.HA} 4.52960 0.03900 0.08156 ++ {0.0} {} 0.0 55.1617 0 {} 0 283 {2.HH11} 7.08626 0.02353 0.03306 ++ {0.0} {} {3.HA} 4.33361 0.05990 0.08308 ++ {0.0} {} 0.0 21.3990 0 {} 0 284 {8.HD1} 7.33512 0.01797 0.03830 ++ {0.0} {} {10.HN} 7.86249 0.02543 0.05812 ++ {0.0} {} 0.0 26.1889 0 {} 0 285 {} 6.98803 0.02263 0.04075 ++ {0.0} {} {} 4.20941 0.05332 0.09204 ++ {0.0} {} 0.0 38.3955 0 {} 0 286 {} 6.98813 0.01961 0.02917 ++ {0.0} {} {} 7.35316 0.05333 0.07929 ++ {0.0} {} 0.0 621.6625 -1 {} 0 287 {10.HN} 7.84962 0.01403 0.02404 ++ {0.0} {} {9.HG1} 2.45093 0.03860 0.04157 ++ {0.0} {} 0.0 10.8919 0 {} 0 288 {9.HB1} 2.15956 0.03932 0.07857 ++ {0.0} {} {9.HA} 4.21927 0.03329 0.08901 ++ {0.0} {} 0.0 72.4114 0 {} 0 289 {8.HB1} 3.32782 0.02801 0.05077 ++ {0.0} {} {8.HA} 4.53277 0.06533 0.08894 ++ {0.0} {} 0.0 82.8292 0 {} 0 290 {8.HB2} 3.25758 0.05519 0.08563 ++ {0.0} {} {8.HA} 4.53046 0.04138 0.10992 ++ {0.0} {} 0.0 61.1937 0 {} 0 291 {1.HA} 4.11317 0.02096 0.04119 ++ {0.0} {} {1.HB1} 3.98221 0.08081 0.19538 ++ {0.0} {} 0.0 131.8040 0 {} 0 292 {2.HB2} 1.81320 0.04815 0.10470 ++ {0.0} {} {2.HD1} 3.13373 0.07059 0.21277 ++ {0.0} {} 0.0 34.0761 0 {} 0 293 {2.HG1} 1.53665 0.04939 0.06946 ++ {0.0} {} {2.HD1} 3.12592 0.04549 0.09922 ++ {0.0} {} 0.0 36.1477 0 {} 0 294 {2.HG2} 1.47462 0.05955 0.08859 ++ {0.0} {} {2.HD1} 3.12464 0.04920 0.15106 ++ {0.0} {} 0.0 29.6221 0 {} 0 295 {2.HB1} 1.93358 0.06322 0.08169 ++ {0.0} {} {2.HD1} 3.13533 0.05776 0.11259 ++ {0.0} {} 0.0 26.0211 0 {} 0 296 {2.HH11} 7.07404 0.03253 0.04196 ++ {0.0} {} {2.HB1} 1.95670 0.06958 0.09973 ++ {0.0} {} 0.0 19.6118 0 {} 0 297 {2.HA} 4.18385 0.02935 0.04895 ++ {0.0} {} {2.HB1} 1.95094 0.04553 0.11634 ++ {0.0} {} 0.0 34.2510 0 {} 0 298 {2.HD1} 3.12592 0.03593 0.06334 ++ {0.0} {} {2.HB1} 1.95694 0.07185 0.11265 ++ {0.0} {} 0.0 30.5236 0 {} 0 299 {2.HG1} 1.51667 0.01848 0.03381 ++ {0.0} {} {2.HB1} 1.94155 0.03703 0.09164 ++ {0.0} {} 0.0 19.8612 0 {} 0 300 {2.HG2} 1.53609 0.01027 0.03342 ++ {0.0} {} {2.HB1} 1.94428 0.06205 0.09523 ++ {0.0} {} 0.0 15.9520 0 {} 0 301 {5.HA} 4.09282 0.03168 0.04685 ++ {0.0} {} {5.HB2} 1.81402 0.04939 0.08335 ++ {0.0} {} 0.0 39.0630 0 {} 0 302 {2.HD1} 3.12026 0.03653 0.05203 ++ {0.0} {} {2.HB2} 1.81900 0.05686 0.08341 ++ {0.0} {} 0.0 36.8697 0 {} 0 303 {5.HB1} 1.69697 0.04632 0.09352 ++ {0.0} {} {5.HB2} 1.82255 0.04104 0.12408 ++ {0.0} {} 0.0 263.2330 0 {} 0 304 {2.HG1} 1.54025 0.02259 0.03227 ++ {0.0} {} {2.HB2} 1.82265 0.05730 0.05609 ++ {0.0} {} 0.0 30.0239 0 {} 0 305 {2.HG2} 1.50442 0.03491 0.03911 ++ {0.0} {} {2.HB2} 1.81422 0.05103 0.08021 ++ {0.0} {} 0.0 28.8495 0 {} 0 306 {2.HG1} 1.47413 0.02259 0.05543 ++ {0.0} {} {2.HB2} 1.81351 0.05229 0.07747 ++ {0.0} {} 0.0 27.0846 0 {} 0 307 {9.HB1} 2.16085 0.03080 0.05563 ++ {0.0} {} {9.HG1} 2.42772 0.08511 0.19331 ++ {0.0} {} 0.0 103.4150 0 {} 0 308 {9.HA} 4.20157 0.03316 0.05987 ++ {0.0} {} {9.HB1} 2.16404 0.03858 0.09035 ++ {0.0} {} 0.0 36.2446 0 {} 0 309 {6.HA} 3.81487 0.02665 0.03356 ++ {0.0} {} {9.HB1} 2.16663 0.05413 0.09006 ++ {0.0} {} 0.0 22.4274 0 {} 0 310 {9.HG1} 2.41619 0.06775 0.15358 ++ {0.0} {} {9.HB1} 2.16569 0.07275 0.12022 ++ {0.0} {} 0.0 101.9210 0 {} 0 311 {4.HA} 3.76191 0.02785 0.03569 ++ {0.0} {} {4.HG1} 2.50388 0.05958 0.09429 ++ {0.0} {} 0.0 19.8681 0 {} 0 312 {4.HG2} 2.36048 0.03080 0.09107 ++ {0.0} {} {4.HG1} 2.49679 0.04928 0.16749 ++ {0.0} {} 0.0 143.0450 0 {} 0 313 {4.HB1} 2.08613 0.01972 0.04727 ++ {0.0} {} {4.HG1} 2.50077 0.03201 0.09321 ++ {0.0} {} 0.0 45.1164 0 {} 0 314 {4.HB2} 2.06107 0.01027 0.02292 ++ {0.0} {} {4.HG1} 2.49023 0.05710 0.10484 ++ {0.0} {} 0.0 33.9280 0 {} 0 315 {5.HA} 4.11006 0.01981 0.06135 ++ {0.0} {} {4.HB1} 2.09285 0.03888 0.11751 ++ {0.0} {} 0.0 32.8902 0 {} 0 316 {4.HA} 3.76289 0.03966 0.07868 ++ {0.0} {} {4.HB1} 2.09269 0.04005 0.14289 ++ {0.0} {} 0.0 79.4433 0 {} 0 317 {4.HG1} 2.49352 0.03815 0.07154 ++ {0.0} {} {4.HB1} 2.09224 0.04076 0.11115 ++ {0.0} {} 0.0 64.2048 0 {} 0 318 {4.HG2} 2.37102 0.05743 0.08204 ++ {0.0} {} {4.HB1} 2.09334 0.08463 0.18017 ++ {0.0} {} 0.0 91.4570 0 {} 0 319 {7.HG21} 0.86487 0.01037 0.07214 ++ {0.0} {} {7.HB} 1.92751 0.03096 0.18371 ++ {0.0} {} 0.0 13.6829 0 {} 0 320 {2.HH11} 7.02971 0.01491 0.05238 ++ {0.0} {} {3.HB1} 3.08990 0.03048 0.23902 ++ {0.0} {} 0.0 46.6564 0 {} 0 321 {10.HG1} 1.71230 0.04822 0.11130 ++ {0.0} {} {10.HD1} 3.17254 0.04985 0.11129 ++ {0.0} {} 0.0 44.5971 0 {} 0 322 {6.HA} 3.80988 0.03110 0.06747 ++ {0.0} {} {6.HB} 1.92908 0.04443 0.12235 ++ {0.0} {} 0.0 51.0125 0 {} 0 323 {4.HA} 3.76702 0.03729 0.06562 ++ {0.0} {} {6.HB} 1.89940 0.04451 0.10293 ++ {0.0} {} 0.0 30.8247 0 {} 0 324 {2.HD1} 3.11155 0.03274 0.09794 ++ {0.0} {} {2.HG1} 1.50530 0.07952 0.21794 ++ {0.0} {} 0.0 51.2932 0 {} 0 325 {7.HG11} 0.72395 0.02752 0.05986 ++ {0.0} {} {10.HB1} 1.89783 0.03957 0.17302 ++ {0.0} {} 0.0 100.1560 0 {} 0 326 {7.HG21} 0.67665 0.03902 0.08033 ++ {0.0} {} {10.HB1} 1.90007 0.04138 0.16419 ++ {0.0} {} 0.0 101.3680 0 {} 0 327 {10.HA} 4.18852 0.02832 0.06505 ++ {0.0} {} {10.HG1} 1.71619 0.03433 0.12427 ++ {0.0} {} 0.0 26.4065 0 {} 0 328 {5.HA} 4.10001 0.02507 0.06181 ++ {0.0} {} {5.HB1} 1.71107 0.04017 0.14975 ++ {0.0} {} 0.0 51.6281 0 {} 0 329 {10.HD1} 3.15812 0.06715 0.11418 ++ {0.0} {} {10.HG1} 1.70733 0.04649 0.15323 ++ {0.0} {} 0.0 68.2745 0 {} 0 330 {10.HB1} 1.92024 0.04952 0.07888 ++ {0.0} {} {10.HG1} 1.70137 0.08214 0.19163 ++ {0.0} {} 0.0 151.3770 0 {} 0 331 {5.HB2} 1.81213 0.05096 0.09874 ++ {0.0} {} {5.HB1} 1.69894 0.05730 0.20747 ++ {0.0} {} 0.0 346.0950 0 {} 0 332 {} 1.89349 0.01809 0.10254 ++ {0.0} {} {} 0.69884 0.02518 0.21290 ++ {0.0} {} 0.0 38.4591 0 {} 0 333 {4.HA} 3.76245 0.03464 0.06216 ++ {0.0} {} {7.HG21} 0.68674 0.05042 0.12697 ++ {0.0} {} 0.0 114.0820 0 {} 0 334 {2.HA} 4.18758 0.02682 0.04962 ++ {0.0} {} {2.HB2} 1.83199 0.06924 0.11734 ++ {0.0} {} 0.0 42.2071 0 {} 0 335 {5.HD21} 0.92132 0.01672 0.04107 ++ {0.0} {} {5.HB2} 1.81604 0.05600 0.12215 ++ {0.0} {} 0.0 47.8810 0 {} 0 336 {6.HD11} 0.86961 0.01134 0.03784 ++ {0.0} {} {5.HB2} 1.81947 0.07537 0.10531 ++ {0.0} {} 0.0 42.8397 0 {} 0 337 {5.HD21} 0.92095 0.01952 0.04076 ++ {0.0} {} {5.HB1} 1.69052 0.06467 0.22794 ++ {0.0} {} 0.0 151.2580 0 {} 0 338 {5.HD11} 0.87114 0.02281 0.05458 ++ {0.0} {} {5.HB1} 1.69185 0.06041 0.23060 ++ {0.0} {} 0.0 210.1490 0 {} 0 339 {7.HG21} 0.67902 0.02480 0.04256 ++ {0.0} {} {4.HA} 3.78235 0.02720 0.10383 ++ {0.0} {} 0.0 37.6019 0 {} 0 340 {5.HA} 4.09918 0.04103 0.06704 ++ {0.0} {} {5.HD11} 0.87449 0.05804 0.08402 ++ {0.0} {} 0.0 56.1161 0 {} 0 341 {6.HA} 3.81289 0.05050 0.08007 ++ {0.0} {} {6.HD11} 0.87096 0.03286 0.12187 ++ {0.0} {} 0.0 119.4160 0 {} 0 342 {7.HB} 1.91832 0.03907 0.09552 ++ {0.0} {} {7.HG11} 0.86186 0.02871 0.14913 ++ {0.0} {} 0.0 129.9550 0 {} 0 343 {6.HG12} 1.66972 0.03861 0.09556 ++ {0.0} {} {6.HD11} 0.87962 0.03912 0.13129 ++ {0.0} {} 0.0 89.0628 0 {} 0 344 {6.HA} 3.81429 0.04312 0.05377 ++ {0.0} {} {6.HG12} 1.65580 0.06540 0.16228 ++ {0.0} {} 0.0 53.8872 0 {} 0 345 {} 3.72485 0.03441 0.04987 ++ {0.0} {} {} 3.96961 0.04921 0.08804 ++ {0.0} {} 0.0 22.7792 0 {} 0 346 {6.HG12} 1.69413 0.02720 0.08976 ++ {0.0} {} {6.HB} 1.92932 0.04710 0.12463 ++ {0.0} {} 0.0 120.0510 0 {} 0 347 {10.HD1} 3.15282 0.04052 0.08222 ++ {0.0} {} {10.HE} 7.21732 0.03747 0.10827 ++ {0.0} {} 0.0 53.9474 0 {} 0 348 {2.HD1} 3.11837 0.04751 0.06515 ++ {0.0} {} {2.HE} 7.07955 0.07449 0.13156 ++ {0.0} {} 0.0 59.2091 0 {} 0 349 {10.HD1} 3.17133 0.03392 0.06688 ++ {0.0} {} {10.HE} 7.14663 0.05148 0.09770 ++ {0.0} {} 0.0 25.1380 0 {} 0 350 {8.HN} 8.00518 0.04574 0.02786 ++ {0.0} {} {5.HA} 4.11359 0.04013 0.05358 ++ {0.0} {} 0.0 24.6119 0 {} 0 351 {6.HN} 7.56383 0.02107 0.02855 ++ {0.0} {} {3.HA} 4.33085 0.04408 0.06443 ++ {0.0} {} 0.0 39.0918 0 {} 0 352 {7.HN} 7.76241 0.02107 0.02855 ++ {0.0} {} {4.HA} 3.78246 0.04408 0.06443 ++ {0.0} {} 0.0 39.0918 0 {} 0 353 {5.HD11} 0.86178 0.01829 0.03652 ++ {0.0} {} {2.HH11} 7.03503 0.04660 0.08706 ++ {0.0} {} 0.0 20.3579 0 {} 0 354 {6.HB} 1.88940 0.02259 0.03255 ++ {0.0} {} {4.HA} 3.78756 0.03220 0.08739 ++ {0.0} {} 0.0 26.4194 0 {} 0 355 {} 1.80558 0.01670 0.04382 ++ {0.0} {} {} 0.92180 0.04581 0.10640 ++ {0.0} {} 0.0 23.8885 0 {} 0 356 {} 1.70732 0.02259 0.02387 ++ {0.0} {} {} 7.21068 0.02563 0.05059 ++ {0.0} {} 0.0 13.4490 0 {} 0 357 {6.HD11} 0.82774 0.05220 0.03710 ++ {0.0} {} {7.HN} 7.76841 0.04120 0.09885 ++ {0.0} {} 0.0 50.1650 0 {} 0 358 {5.HA} 4.08820 0.01361 0.02028 ++ {0.0} {} {8.HB1} 3.26788 0.03627 0.04166 ++ {0.0} {} 0.0 12.6056 0 {} 0 359 {1.HA} 4.10870 0.01212 0.02001 ++ {0.0} {} {4.HN} 8.03947 0.04542 0.06124 ++ {0.0} {} 0.0 13.5642 0 {} 0 360 {} 3.81655 0.04930 0.06086 ++ {0.0} {} {} 7.77344 0.03346 0.11931 ++ {0.0} {} 0.0 31.8952 0 {} 0 361 {} 8.23011 0.01909 0.05868 ++ {0.0} {} {} 3.20286 0.05990 0.09867 ++ {0.0} {} 0.0 15.3111 -1 {} 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 6009.615 Hz . . . 2347.81 . . 30451 2 2 . . H 1 H . . 6009.595 Hz . . . 2347.81 . . 30451 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 30451 _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 3 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1Hx 1Hy tocsy600.nv 6009.61523437 6009.61523437 500.131988525 500.131988525 1Hx.L 1Hx.P 1Hx.W 1Hx.B 1Hx.E 1Hx.J 1Hx.U 1Hy.L 1Hy.P 1Hy.W 1Hy.B 1Hy.E 1Hy.J 1Hy.U vol int stat comment flag0 0 {2.HN} 8.52012 0.02876 0.05190 ++ {0.0} {} {2.HA} 4.19448 0.07746 0.11805 ++ {0.0} {} 0.0 175.8780 0 {} 0 1 {4.HN} 8.01403 0.03006 0.04834 ++ {0.0} {} {4.HA} 3.78159 0.06943 0.13144 ++ {0.0} {} 0.0 78.2482 0 {} 0 2 {} 7.71705 0.03231 0.05522 ++ {0.0} {} {} 5.20572 0.13908 0.14576 ++ {0.0} {} 0.0 246.6970 -1 {} 0 3 {9.HN} 8.07865 0.03231 0.06061 ++ {0.0} {} {9.HA} 4.23334 0.13908 0.18711 ++ {0.0} {} 0.0 246.6970 0 {} 0 4 {8.HN} 7.99287 0.02405 0.05299 ++ {0.0} {} {8.HA} 4.53719 0.07349 0.18867 ++ {0.0} {} 0.0 164.1180 0 {} 0 5 {3.HN} 7.92257 0.03364 0.06483 ++ {0.0} {} {3.HA} 4.33900 0.06438 0.16861 ++ {0.0} {} 0.0 115.1910 0 {} 0 6 {10.HN} 7.84394 0.03483 0.06763 ++ {0.0} {} {10.HA} 4.20092 0.07792 0.17043 ++ {0.0} {} 0.0 227.3400 0 {} 0 7 {5.HN} 7.69485 0.02853 0.08507 ++ {0.0} {} {5.HA} 4.11437 0.07567 0.15684 ++ {0.0} {} 0.0 200.8480 0 {} 0 8 {1.HT1} 7.62944 0.02044 0.04409 ++ {0.0} {} {1.HA} 4.13648 0.05823 0.16147 ++ {0.0} {} 0.0 141.2520 0 {} 0 9 {6.HN} 7.55306 0.03469 0.06127 ++ {0.0} {} {6.HA} 3.83177 0.09782 0.16097 ++ {0.0} {} 0.0 53.4124 0 {} 0 10 {7.HN} 7.74800 0.03476 0.04868 ++ {0.0} {} {7.HA} 3.95248 0.07206 0.13879 ++ {0.0} {} 0.0 55.7668 0 {} 0 11 {1.HT1} 7.62997 0.02060 0.02700 ++ {0.0} {} {1.HB1} 3.97250 0.06081 0.07967 ++ {0.0} {} 0.0 107.7180 0 {} 0 12 {2.HA} 4.18712 0.02728 0.03890 ++ {0.0} {} {2.HN} 8.56565 0.05380 0.17191 ++ {0.0} {} 0.0 75.2593 0 {} 0 13 {9.HA} 4.21264 0.05097 0.04475 ++ {0.0} {} {9.HN} 8.08688 0.07614 0.11860 ++ {0.0} {} 0.0 116.2700 0 {} 0 14 {10.HA} 4.18942 0.03797 0.05234 ++ {0.0} {} {10.HN} 7.85430 0.06329 0.11952 ++ {0.0} {} 0.0 104.7990 0 {} 0 15 {5.HA} 4.10451 0.02942 0.05225 ++ {0.0} {} {5.HN} 7.68650 0.11830 0.20600 ++ {0.0} {} 0.0 136.2250 0 {} 0 16 {} 3.89188 0.04723 0.06747 ++ {0.0} {} {} 7.55171 0.09922 0.10735 ++ {0.0} {} 0.0 42.0391 0 {} 0 17 {2.HN} 8.52087 0.02854 0.04151 ++ {0.0} {} {2.HB1} 1.97857 0.07499 0.15034 ++ {0.0} {} 0.0 25.5962 0 {} 0 18 {2.HN} 8.51666 0.01279 0.03531 ++ {0.0} {} {2.HB2} 1.80851 0.08649 0.09786 ++ {0.0} {} 0.0 20.9279 0 {} 0 19 {2.HN} 8.51808 0.01635 0.04037 ++ {0.0} {} {2.HG1} 1.52550 0.05124 0.14348 ++ {0.0} {} 0.0 22.1374 0 {} 0 20 {4.HN} 8.01396 0.01587 0.04610 ++ {0.0} {} {4.HB1} 2.07289 0.09857 0.13553 ++ {0.0} {} 0.0 23.5461 0 {} 0 21 {4.HN} 8.10895 0.03565 0.03961 ++ {0.0} {} {4.HB2} 1.70782 0.12632 0.13897 ++ {0.0} {} 0.0 35.0076 -1 {} 0 22 {9.HN} 8.07948 0.03964 0.06282 ++ {0.0} {} {9.HG1} 2.44402 0.07227 0.21800 ++ {0.0} {} 0.0 100.6060 0 {} 0 23 {9.HN} 8.07932 0.03023 0.04862 ++ {0.0} {} {9.HB1} 2.16340 0.15486 0.15159 ++ {0.0} {} 0.0 88.0059 0 {} 0 24 {9.HN} 8.07933 0.03023 0.04107 ++ {0.0} {} {9.HB2} 2.07504 0.15486 0.13982 ++ {0.0} {} 0.0 88.0059 0 {} 0 25 {8.HN} 7.99263 0.03246 0.05761 ++ {0.0} {} {8.HB1} 3.29973 0.08483 0.25407 ++ {0.0} {} 0.0 109.0620 0 {} 0 26 {3.HN} 7.92029 0.02794 0.04283 ++ {0.0} {} {3.HB1} 3.09411 0.12757 0.21117 ++ {0.0} {} 0.0 51.0611 0 {} 0 27 {10.HN} 7.84653 0.03512 0.04132 ++ {0.0} {} {10.HD1} 3.17166 0.06667 0.08405 ++ {0.0} {} 0.0 37.9825 0 {} 0 28 {10.HN} 7.84254 0.02882 0.04198 ++ {0.0} {} {10.HB1} 1.88220 0.16261 0.25660 ++ {0.0} {} 0.0 72.5880 0 {} 0 29 {10.HN} 7.84359 0.02900 0.04555 ++ {0.0} {} {10.HB2} 1.71190 0.09175 0.14049 ++ {0.0} {} 0.0 72.8088 0 {} 0 30 {7.HN} 7.74716 0.02828 0.03636 ++ {0.0} {} {7.HB} 1.90376 0.06365 0.08340 ++ {0.0} {} 0.0 32.5722 0 {} 0 31 {7.HN} 7.75013 0.06424 0.02946 ++ {0.0} {} {7.HG11} 0.77029 0.09857 0.09663 ++ {0.0} {} 0.0 32.1686 0 {} 0 32 {} 7.38076 0.02139 0.02374 ++ {0.0} {} {} 0.58637 0.09857 0.14081 ++ {0.0} {} 0.0 26.8192 -1 {} 0 33 {5.HN} 7.69270 0.02804 0.03612 ++ {0.0} {} {5.HB2} 1.80573 0.09857 0.14081 ++ {0.0} {} 0.0 46.0042 0 {} 0 34 {5.HN} 7.69417 0.02540 0.03692 ++ {0.0} {} {5.HB1} 1.70991 0.09857 0.14081 ++ {0.0} {} 0.0 60.6372 0 {} 0 35 {5.HN} 7.69175 0.02844 0.03498 ++ {0.0} {} {5.HD11} 0.86404 0.07928 0.12024 ++ {0.0} {} 0.0 41.4922 0 {} 0 36 {6.HN} 7.55337 0.03591 0.04677 ++ {0.0} {} {6.HB} 1.93250 0.06105 0.08496 ++ {0.0} {} 0.0 46.1505 0 {} 0 37 {6.HN} 7.55087 0.04299 0.06101 ++ {0.0} {} {6.HD11} 0.86941 0.07317 0.12036 ++ {0.0} {} 0.0 60.5021 0 {} 0 38 {2.HH11} 7.06755 0.03324 0.05588 ++ {0.0} {} {2.HG1} 1.51173 0.10173 0.15940 ++ {0.0} {} 0.0 39.9591 0 {} 0 39 {10.HE} 7.19150 0.04274 0.05770 ++ {0.0} {} {10.HB2} 1.70933 0.09484 0.14623 ++ {0.0} {} 0.0 120.2530 0 {} 0 40 {10.HH11} 7.13083 0.03902 0.07681 ++ {0.0} {} {10.HB2} 1.71282 0.07704 0.12102 ++ {0.0} {} 0.0 52.1922 0 {} 0 41 {2.HE} 7.12214 0.02681 0.07201 ++ {0.0} {} {2.HB2} 1.80709 0.09857 0.14081 ++ {0.0} {} 0.0 39.0694 0 {} 0 42 {10.HE} 7.19001 0.02149 0.05772 ++ {0.0} {} {10.HB1} 1.89799 0.05495 0.16592 ++ {0.0} {} 0.0 34.0561 0 {} 0 43 {} 7.05576 0.03007 0.04916 ++ {0.0} {} {} 2.07817 0.08818 0.10528 ++ {0.0} {} 0.0 35.8555 -1 {} 0 44 {10.HE} 7.19301 0.04014 0.06613 ++ {0.0} {} {10.HD1} 3.16780 0.08148 0.16173 ++ {0.0} {} 0.0 282.0640 0 {} 0 45 {2.HH11} 7.06494 0.03757 0.06192 ++ {0.0} {} {2.HD1} 3.12863 0.06526 0.14668 ++ {0.0} {} 0.0 197.8180 0 {} 0 46 {8.HE1} 8.61191 0.01527 0.03096 ++ {0.0} {} {8.HD1} 7.35457 0.05755 0.15533 ++ {0.0} {} 0.0 369.9630 0 {} 0 47 {8.HD1} 7.34270 0.01665 0.03642 ++ {0.0} {} {8.HE1} 8.64149 0.04819 0.15402 ++ {0.0} {} 0.0 254.1450 0 {} 0 48 {3.HE1} 7.69459 0.02171 0.03640 ++ {0.0} {} {3.HD1} 7.32254 0.07494 0.14723 ++ {0.0} {} 0.0 532.3650 0 {} 0 49 {3.HD1} 7.34239 0.04816 0.06232 ++ {0.0} {} {3.HE1} 7.68918 0.07846 0.15968 ++ {0.0} {} 0.0 530.7390 0 {} 0 50 {9.HE21} 7.37532 0.02036 0.03341 ++ {0.0} {} {9.HE22} 6.77228 0.05993 0.11248 ++ {0.0} {} 0.0 189.0520 0 {} 0 51 {9.HE22} 6.76435 0.02534 0.03687 ++ {0.0} {} {9.HE21} 7.38904 0.07322 0.13762 ++ {0.0} {} 0.0 206.1640 0 {} 0 52 {} 7.74916 0.02812 0.04277 ++ {0.0} {} {} 3.59602 0.06524 0.12272 ++ {0.0} {} 0.0 126.7840 -1 {} 0 53 {} 6.69435 0.03902 0.05574 ++ {0.0} {} {} 3.08129 0.06029 0.20037 ++ {0.0} {} 0.0 130.8970 -1 {} 0 54 {1.HB1} 3.97538 0.04191 0.05750 ++ {0.0} {} {1.HT1} 7.62950 0.08332 0.10327 ++ {0.0} {} 0.0 67.5856 0 {} 0 55 {} 3.95259 0.01587 0.02139 ++ {0.0} {} {} 7.01050 0.05744 0.08283 ++ {0.0} {} 0.0 98.2758 0 {} 0 56 {6.HA} 3.82188 0.04849 0.07191 ++ {0.0} {} {6.HN} 7.57233 0.06876 0.12526 ++ {0.0} {} 0.0 119.7120 0 {} 0 57 {4.HA} 3.77212 0.02880 0.05138 ++ {0.0} {} {4.HN} 8.03424 0.06412 0.13117 ++ {0.0} {} 0.0 71.5681 0 {} 0 58 {} 3.59043 0.04928 0.05243 ++ {0.0} {} {} 7.76475 0.07419 0.08353 ++ {0.0} {} 0.0 62.7353 0 {} 0 59 {2.HN} 8.52065 0.00887 0.01267 ++ {0.0} {} {2.HD1} 3.12915 0.04812 0.02011 ++ {0.0} {} 0.0 11.3590 0 {} 0 60 {} 8.51802 0.01210 0.01728 ++ {0.0} {} {} 7.66278 0.13867 0.09759 ++ {0.0} {} 0.0 -11.7425 -1 {} 0 61 {} 8.52104 0.01189 0.01699 ++ {0.0} {} {} 7.94865 0.08904 0.07581 ++ {0.0} {} 0.0 -12.5171 -1 {} 0 62 {10.HG1} 1.70088 0.05945 0.13201 ++ {0.0} {} {10.HA} 4.19191 0.14053 0.25333 ++ {0.0} {} 0.0 137.7810 0 {} 0 63 {10.HB1} 1.92052 0.05136 0.09658 ++ {0.0} {} {10.HA} 4.20814 0.06933 0.12713 ++ {0.0} {} 0.0 90.4782 0 {} 0 64 {10.HD1} 3.14391 0.08068 0.10430 ++ {0.0} {} {10.HA} 4.19976 0.07916 0.12959 ++ {0.0} {} 0.0 102.0580 0 {} 0 65 {10.HB2} 1.82258 0.07274 0.08528 ++ {0.0} {} {10.HA} 4.20300 0.11044 0.11484 ++ {0.0} {} 0.0 95.0291 0 {} 0 66 {2.HG1} 1.48869 0.09517 0.16522 ++ {0.0} {} {2.HD1} 3.11569 0.11869 0.18415 ++ {0.0} {} 0.0 82.3825 0 {} 0 67 {2.HG1} 1.48653 0.03080 0.04400 ++ {0.0} {} {2.HB1} 1.95028 0.05404 0.07720 ++ {0.0} {} 0.0 43.4483 0 {} 0 68 {2.HD1} 3.11636 0.04398 0.08107 ++ {0.0} {} {2.HG1} 1.49748 0.09004 0.17277 ++ {0.0} {} 0.0 109.1730 0 {} 0 69 {2.HB1} 1.94753 0.06155 0.08285 ++ {0.0} {} {2.HG1} 1.51057 0.08807 0.12843 ++ {0.0} {} 0.0 30.7015 0 {} 0 70 {2.HB2} 1.80729 0.04545 0.08171 ++ {0.0} {} {2.HG1} 1.50188 0.15471 0.21066 ++ {0.0} {} 0.0 71.7286 0 {} 0 71 {} 1.69922 0.04945 0.15327 ++ {0.0} {} {} 1.70706 0.11070 0.18110 ++ {0.0} {} 0.0 1405.6499 -1 {} 0 72 {} 1.69922 0.04945 0.15327 ++ {0.0} {} {} 1.70706 0.11070 0.18110 ++ {0.0} {} 0.0 1405.6499 -1 {} 0 73 {2.HG1} 1.48732 0.05783 0.06031 ++ {0.0} {} {2.HB2} 1.81337 0.07222 0.07489 ++ {0.0} {} 0.0 71.1844 0 {} 0 74 {5.HA} 4.09150 0.03389 0.03832 ++ {0.0} {} {5.HG} 1.81152 0.11999 0.13695 ++ {0.0} {} 0.0 86.6826 0 {} 0 75 {10.HB1} 1.91916 0.05463 0.11078 ++ {0.0} {} {10.HD1} 3.16912 0.08714 0.16039 ++ {0.0} {} 0.0 180.3780 0 {} 0 76 {10.HB2} 1.82084 0.07649 0.11441 ++ {0.0} {} {10.HD1} 3.16847 0.10844 0.18916 ++ {0.0} {} 0.0 196.9640 0 {} 0 77 {10.HG1} 1.70120 0.05099 0.12589 ++ {0.0} {} {10.HD1} 3.17319 0.06832 0.16626 ++ {0.0} {} 0.0 472.7040 0 {} 0 78 {1.HB1} 3.95049 0.02152 0.05010 ++ {0.0} {} {1.HA} 4.11138 0.08235 0.14081 ++ {0.0} {} 0.0 404.3100 0 {} 0 79 {1.HA} 4.11363 0.03454 0.04992 ++ {0.0} {} {1.HB1} 3.97135 0.05759 0.09488 ++ {0.0} {} 0.0 294.6750 0 {} 0 80 {1.HA} 4.11287 0.02942 0.04764 ++ {0.0} {} {1.HT1} 7.62424 0.11830 0.08884 ++ {0.0} {} 0.0 136.2250 0 {} 0 81 {7.HA} 3.94362 0.01552 0.03668 ++ {0.0} {} {7.HN} 7.77828 0.06480 0.07883 ++ {0.0} {} 0.0 32.7054 0 {} 0 82 {4.HG1} 2.48356 0.04184 0.04666 ++ {0.0} {} {4.HA} 3.77789 0.07580 0.09475 ++ {0.0} {} 0.0 46.5062 0 {} 0 83 {4.HG2} 2.35815 0.03854 0.05188 ++ {0.0} {} {4.HA} 3.77548 0.07633 0.11927 ++ {0.0} {} 0.0 61.2294 0 {} 0 84 {4.HB1} 2.08543 0.03854 0.07292 ++ {0.0} {} {4.HA} 3.77878 0.07812 0.14163 ++ {0.0} {} 0.0 119.4830 0 {} 0 85 {5.HB2} 1.80794 0.02055 0.05865 ++ {0.0} {} {5.HA} 4.11368 0.08562 0.15923 ++ {0.0} {} 0.0 88.6607 0 {} 0 86 {5.HD21} 0.92145 0.02892 0.06755 ++ {0.0} {} {5.HA} 4.12194 0.07322 0.19692 ++ {0.0} {} 0.0 106.8470 0 {} 0 87 {5.HD11} 0.85709 0.04167 0.08446 ++ {0.0} {} {5.HA} 4.12323 0.11316 0.19632 ++ {0.0} {} 0.0 158.1550 0 {} 0 88 {5.HD21} 0.91707 0.02609 0.04628 ++ {0.0} {} {5.HG} 1.80439 0.15491 0.14107 ++ {0.0} {} 0.0 792.8800 0 {} 0 89 {5.HD11} 0.86441 0.03002 0.06161 ++ {0.0} {} {5.HG} 1.80342 0.15953 0.15225 ++ {0.0} {} 0.0 825.2220 0 {} 0 90 {} 1.64771 0.01232 0.01381 ++ {0.0} {} {} -0.13013 0.06593 0.07590 ++ {0.0} {} 0.0 246.4769 -1 {} 0 91 {5.HD21} 0.91894 0.02609 0.05900 ++ {0.0} {} {5.HB1} 1.67617 0.15491 0.20413 ++ {0.0} {} 0.0 792.8800 0 {} 0 92 {5.HD11} 0.86628 0.03002 0.06161 ++ {0.0} {} {5.HB1} 1.67872 0.09110 0.13014 ++ {0.0} {} 0.0 825.2220 0 {} 0 93 {5.HA} 4.08538 0.05499 0.06712 ++ {0.0} {} {5.HD11} 0.87377 0.07055 0.07698 ++ {0.0} {} 0.0 94.2838 0 {} 0 94 {7.HA} 3.94445 0.05134 0.07334 ++ {0.0} {} {7.HG11} 0.87025 0.09539 0.10698 ++ {0.0} {} 0.0 102.2640 0 {} 0 95 {} 3.79942 0.04312 0.06161 ++ {0.0} {} {} -0.03775 0.06877 0.07025 ++ {0.0} {} 0.0 87.5717 -1 {} 0 96 {6.HA} 3.82048 0.04149 0.07380 ++ {0.0} {} {6.HD11} 0.86698 0.07574 0.15678 ++ {0.0} {} 0.0 354.6730 0 {} 0 97 {6.HB} 2.04535 0.07921 0.08758 ++ {0.0} {} {6.HD11} 0.86379 0.10898 0.12241 ++ {0.0} {} 0.0 97.0769 0 {} 0 98 {6.HB} 1.91976 0.06992 0.16135 ++ {0.0} {} {6.HD11} 0.86348 0.06719 0.15248 ++ {0.0} {} 0.0 329.2350 0 {} 0 99 {} 1.89237 0.06054 0.13987 ++ {0.0} {} {} 0.71900 0.07670 0.14081 ++ {0.0} {} 0.0 188.2004 0 {} 0 100 {6.HB} 1.92131 0.04902 0.06259 ++ {0.0} {} {6.HA} 3.83440 0.05800 0.09244 ++ {0.0} {} 0.0 35.4476 0 {} 0 101 {6.HG12} 1.64454 0.03359 0.03479 ++ {0.0} {} {6.HA} 3.82362 0.06453 0.06718 ++ {0.0} {} 0.0 14.9926 0 {} 0 102 {6.HD11} 0.86583 0.03022 0.05290 ++ {0.0} {} {6.HA} 3.83175 0.06194 0.14696 ++ {0.0} {} 0.0 357.4640 0 {} 0 103 {2.HA} 4.18812 0.03441 0.04735 ++ {0.0} {} {2.HB1} 1.94688 0.07493 0.11629 ++ {0.0} {} 0.0 59.5540 0 {} 0 104 {6.HA} 3.82018 0.02841 0.05471 ++ {0.0} {} {6.HB} 1.93802 0.06513 0.08664 ++ {0.0} {} 0.0 55.2482 0 {} 0 105 {6.HD11} 0.86129 0.03827 0.06299 ++ {0.0} {} {6.HB} 1.93123 0.15139 0.16446 ++ {0.0} {} 0.0 592.5210 0 {} 0 106 {7.HG11} 0.89612 0.03002 0.03741 ++ {0.0} {} {7.HA} 3.95105 0.06262 0.08920 ++ {0.0} {} 0.0 60.9815 0 {} 0 107 {7.HG21} 0.84274 0.03022 0.05290 ++ {0.0} {} {7.HA} 3.95201 0.06194 0.14696 ++ {0.0} {} 0.0 357.4640 0 {} 0 108 {} 3.58799 0.02581 0.04338 ++ {0.0} {} {} 1.90638 0.07959 0.09407 ++ {0.0} {} 0.0 53.6154 0 {} 0 109 {7.HG21} 0.72456 0.02670 0.03814 ++ {0.0} {} {7.HB} 1.90324 0.08797 0.17748 ++ {0.0} {} 0.0 230.9380 0 {} 0 110 {7.HG21} 0.68562 0.03491 0.04987 ++ {0.0} {} {7.HB} 1.90130 0.09551 0.17932 ++ {0.0} {} 0.0 203.5450 0 {} 0 111 {8.HB1} 3.33254 0.02700 0.04253 ++ {0.0} {} {8.HA} 4.53676 0.06064 0.09080 ++ {0.0} {} 0.0 104.7140 0 {} 0 112 {8.HB2} 3.26246 0.05520 0.06635 ++ {0.0} {} {8.HA} 4.53835 0.06005 0.07873 ++ {0.0} {} 0.0 79.6061 0 {} 0 113 {9.HB1} 2.15781 0.05178 0.08029 ++ {0.0} {} {9.HA} 4.22616 0.14442 0.17537 ++ {0.0} {} 0.0 129.2140 0 {} 0 114 {9.HG1} 2.41327 0.09729 0.13857 ++ {0.0} {} {9.HA} 4.22595 0.06129 0.14081 ++ {0.0} {} 0.0 86.0489 0 {} 0 115 {9.HA} 4.21453 0.03137 0.05434 ++ {0.0} {} {9.HG1} 2.44459 0.06494 0.10813 ++ {0.0} {} 0.0 62.6329 0 {} 0 116 {9.HB1} 2.15977 0.07682 0.10006 ++ {0.0} {} {9.HG1} 2.44326 0.09095 0.30580 ++ {0.0} {} 0.0 281.4940 0 {} 0 117 {9.HB2} 2.08349 0.04876 0.06965 ++ {0.0} {} {9.HG1} 2.42064 0.10439 0.29008 ++ {0.0} {} 0.0 199.1260 0 {} 0 118 {9.HA} 4.21718 0.03120 0.04255 ++ {0.0} {} {9.HB1} 2.16064 0.05145 0.11966 ++ {0.0} {} 0.0 66.1160 0 {} 0 119 {9.HG1} 2.45679 0.04723 0.10555 ++ {0.0} {} {9.HB1} 2.11974 0.06680 0.29229 ++ {0.0} {} 0.0 184.8140 0 {} 0 120 {4.HG2} 2.37887 0.12137 0.15548 ++ {0.0} {} {4.HB1} 2.10103 0.18968 0.28554 ++ {0.0} {} 0.0 200.1980 0 {} 0 121 {4.HA} 3.77123 0.05013 0.07881 ++ {0.0} {} {4.HB1} 2.08932 0.07626 0.15681 ++ {0.0} {} 0.0 144.5570 0 {} 0 122 {2.HA} 4.18683 0.04351 0.05078 ++ {0.0} {} {2.HD1} 3.14810 0.04197 0.09870 ++ {0.0} {} 0.0 60.8331 0 {} 0 123 {10.HA} 4.18989 0.04086 0.05444 ++ {0.0} {} {10.HB1} 1.84573 0.09857 0.14081 ++ {0.0} {} 0.0 53.4242 0 {} 0 124 {} 4.10431 0.05424 0.06573 ++ {0.0} {} {} 4.33937 0.05567 0.07316 ++ {0.0} {} 0.0 79.9684 -1 {} 0 125 {4.HA} 3.76924 0.03698 0.04574 ++ {0.0} {} {4.HG1} 2.50461 0.07426 0.10652 ++ {0.0} {} 0.0 67.3411 0 {} 0 126 {4.HA} 3.77070 0.03010 0.04941 ++ {0.0} {} {4.HG2} 2.36644 0.07135 0.09015 ++ {0.0} {} 0.0 59.5644 0 {} 0 127 {9.HG1} 2.44389 0.02259 0.04583 ++ {0.0} {} {9.HN} 8.09447 0.07668 0.08880 ++ {0.0} {} 0.0 48.7892 0 {} 0 128 {9.HG2} 2.40665 0.03491 0.05489 ++ {0.0} {} {9.HN} 8.09602 0.08906 0.12610 ++ {0.0} {} 0.0 63.1577 0 {} 0 129 {9.HB1} 2.15546 0.05258 0.05560 ++ {0.0} {} {9.HN} 8.09803 0.08909 0.11876 ++ {0.0} {} 0.0 59.0484 0 {} 0 130 {10.HB1} 1.84161 0.03090 0.04415 ++ {0.0} {} {10.HN} 7.86039 0.09160 0.07190 ++ {0.0} {} 0.0 28.8882 0 {} 0 131 {10.HB2} 1.91892 0.04377 0.04179 ++ {0.0} {} {10.HN} 7.85851 0.07755 0.07156 ++ {0.0} {} 0.0 32.5848 0 {} 0 132 {10.HG1} 1.69937 0.03622 0.04098 ++ {0.0} {} {10.HN} 7.86055 0.07905 0.09348 ++ {0.0} {} 0.0 42.9386 0 {} 0 133 {5.HB1} 1.69665 0.04181 0.04528 ++ {0.0} {} {5.HN} 7.70794 0.03851 0.08530 ++ {0.0} {} 0.0 26.2197 0 {} 0 134 {5.HD11} 0.86460 0.02887 0.03929 ++ {0.0} {} {5.HN} 7.66565 0.13171 0.09614 ++ {0.0} {} 0.0 53.6897 0 {} 0 135 {7.HB} 1.89321 0.01405 0.04203 ++ {0.0} {} {7.HN} 7.76041 0.08128 0.06168 ++ {0.0} {} 0.0 22.6243 0 {} 0 136 {7.HG21} 0.72994 0.03680 0.04432 ++ {0.0} {} {7.HN} 7.76904 0.07579 0.07888 ++ {0.0} {} 0.0 39.2002 0 {} 0 137 {7.HG11} 0.68476 0.02516 0.02782 ++ {0.0} {} {7.HN} 7.76748 0.06718 0.09613 ++ {0.0} {} 0.0 31.7899 0 {} 0 138 {} 1.91268 0.01757 0.02510 ++ {0.0} {} {} 8.67484 0.06557 0.09367 ++ {0.0} {} 0.0 16.7669 -1 {} 0 139 {} 1.69490 0.03049 0.03077 ++ {0.0} {} {} 8.00868 0.08602 0.08684 ++ {0.0} {} 0.0 18.1419 -1 {} 0 140 {6.HB} 1.92386 0.05339 0.06710 ++ {0.0} {} {6.HN} 7.56332 0.08753 0.10737 ++ {0.0} {} 0.0 44.2263 0 {} 0 141 {6.HD11} 0.86460 0.02887 0.03574 ++ {0.0} {} {6.HN} 7.57283 0.13171 0.15629 ++ {0.0} {} 0.0 53.6897 0 {} 0 142 {8.HB1} 3.33037 0.02828 0.03297 ++ {0.0} {} {8.HN} 8.00500 0.07337 0.08670 ++ {0.0} {} 0.0 83.7738 0 {} 0 143 {8.HB2} 3.26328 0.03187 0.04553 ++ {0.0} {} {8.HN} 8.01056 0.06404 0.05219 ++ {0.0} {} 0.0 57.8505 0 {} 0 144 {10.HD1} 3.16000 0.03391 0.10554 ++ {0.0} {} {10.HE} 7.19641 0.06937 0.22831 ++ {0.0} {} 0.0 223.6190 0 {} 0 145 {2.HD1} 3.11820 0.03572 0.07067 ++ {0.0} {} {2.HE} 7.07634 0.05557 0.12996 ++ {0.0} {} 0.0 110.0040 0 {} 0 146 {10.HB1} 1.91592 0.04225 0.04118 ++ {0.0} {} {10.HE} 7.18620 0.05759 0.10085 ++ {0.0} {} 0.0 33.6860 0 {} 0 147 {10.HB1} 1.83187 0.04153 0.05402 ++ {0.0} {} {10.HE} 7.19687 0.06350 0.07201 ++ {0.0} {} 0.0 40.5357 0 {} 0 148 {2.HB2} 1.80557 0.05339 0.06710 ++ {0.0} {} {2.HE} 7.12771 0.08753 0.10737 ++ {0.0} {} 0.0 44.2263 0 {} 0 149 {10.HG1} 1.69703 0.04890 0.07909 ++ {0.0} {} {10.HE} 7.18571 0.06264 0.14668 ++ {0.0} {} 0.0 88.2496 0 {} 0 150 {3.HB1} 3.11044 0.05480 0.06144 ++ {0.0} {} {3.HA} 4.33570 0.06277 0.06818 ++ {0.0} {} 0.0 75.0162 0 {} 0 151 {3.HB2} 3.04917 0.03369 0.05432 ++ {0.0} {} {3.HA} 4.33487 0.05449 0.09985 ++ {0.0} {} 0.0 59.1033 0 {} 0 152 {} 1.31636 0.02349 0.03180 ++ {0.0} {} {} 4.16002 0.07089 0.08980 ++ {0.0} {} 0.0 46.2802 0 {} 0 153 {} 1.28427 0.01946 0.02114 ++ {0.0} {} {} 4.08808 0.06473 0.12082 ++ {0.0} {} 0.0 50.3649 0 {} 0 154 {} 1.25668 0.02297 0.02518 ++ {0.0} {} {} 4.07985 0.05902 0.11984 ++ {0.0} {} 0.0 52.8315 0 {} 0 155 {} 0.72965 0.02827 0.05803 ++ {0.0} {} {} 3.59502 0.05999 0.13468 ++ {0.0} {} 0.0 246.6452 -1 {} 0 156 {} 0.68564 0.02619 0.04514 ++ {0.0} {} {} 3.59556 0.05976 0.13284 ++ {0.0} {} 0.0 225.1861 -1 {} 0 157 {} 1.16119 0.01863 0.02645 ++ {0.0} {} {} 3.63431 0.08791 0.14521 ++ {0.0} {} 0.0 190.8776 0 {} 0 158 {} 1.13015 0.01874 0.02886 ++ {0.0} {} {} 3.63086 0.06146 0.14208 ++ {0.0} {} 0.0 204.1054 0 {} 0 159 {} 1.10861 0.02416 0.03117 ++ {0.0} {} {} 3.73574 0.07509 0.11542 ++ {0.0} {} 0.0 104.1841 0 {} 0 160 {6.HD11} 0.85523 0.02965 0.05122 ++ {0.0} {} {6.HG11} 1.23994 0.14870 0.23469 ++ {0.0} {} 0.0 513.3350 0 {} 0 161 {} 3.58801 0.03588 0.06006 ++ {0.0} {} {} 0.71874 0.07284 0.19628 ++ {0.0} {} 0.0 360.8699 0 {} 0 162 {} 3.72760 0.01652 0.03545 ++ {0.0} {} {} 1.11681 0.05838 0.10150 ++ {0.0} {} 0.0 61.0723 0 {} 0 163 {} 3.64807 0.01515 0.02036 ++ {0.0} {} {} 1.15318 0.06974 0.10157 ++ {0.0} {} 0.0 91.4027 0 {} 0 164 {} 3.62058 0.02026 0.03422 ++ {0.0} {} {} 1.15163 0.06180 0.13363 ++ {0.0} {} 0.0 265.4093 0 {} 0 165 {} 3.59304 0.01442 0.01945 ++ {0.0} {} {} 1.15289 0.07717 0.10956 ++ {0.0} {} 0.0 83.5013 0 {} 0 166 {10.HD1} 3.16643 0.05254 0.09776 ++ {0.0} {} {10.HG1} 1.70824 0.10860 0.17167 ++ {0.0} {} 0.0 453.3550 0 {} 0 167 {10.HD2} 3.16908 0.04991 0.07018 ++ {0.0} {} {10.HB1} 1.86962 0.09857 0.14081 ++ {0.0} {} 0.0 165.3650 0 {} 0 168 {5.HG} 1.80418 0.04791 0.07608 ++ {0.0} {} {5.HD21} 0.90419 0.07826 0.15000 ++ {0.0} {} 0.0 221.9630 0 {} 0 169 {5.HB1} 1.69659 0.05624 0.12028 ++ {0.0} {} {5.HD21} 0.90724 0.13003 0.20766 ++ {0.0} {} 0.0 552.9260 0 {} 0 170 {3.HZ} 7.57617 0.01950 0.04351 ++ {0.0} {} {3.HD1} 7.31230 0.07322 0.14144 ++ {0.0} {} 0.0 284.3810 0 {} 0 171 {3.HD1} 7.28857 0.02670 0.06155 ++ {0.0} {} {3.HE1} 7.66290 0.10975 0.21117 ++ {0.0} {} 0.0 481.3380 0 {} 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 6009.615 Hz . . . 2350.76 . . 30451 3 2 . . C 13 C . . 11319.654 Hz . . . 4401.52 . . 30451 3 stop_ save_