data_30443 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30443 _Entry.Title ; Three-Dimensional Structures of Cm-p1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-03-23 _Entry.Accession_date 2018-03-23 _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' 30443 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. . . 30443 2 L. Liao L. M. . . 30443 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIFUNGAL PROTEIN' . 30443 'SDS micelles' . 30443 'antifungal peptide' . 30443 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30443 spectral_peak_list 4 30443 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 22 30443 '15N chemical shifts' 9 30443 '1H chemical shifts' 60 30443 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 . . 2019-03-18 . original BMRB . 30443 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6CTG . 30443 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30443 _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. . . 30443 1 2 O. Carvalho O. R. . . 30443 1 3 O. Franco O. L. . . 30443 1 4 s. Freitas s. M. . . 30443 1 5 A. Oliveira A. L. . . 30443 1 6 R. Verly R. M. . . 30443 1 7 L. Liao L. M. . . 30443 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30443 _Assembly.ID 1 _Assembly.Name 'Antifungal peptide' _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 . . . . . . 30443 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30443 _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 ; SRSELIVHQRX ; _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 . _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1225.402 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Cm-p1 na 30443 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 30443 1 2 . ARG . 30443 1 3 . SER . 30443 1 4 . GLU . 30443 1 5 . LEU . 30443 1 6 . ILE . 30443 1 7 . VAL . 30443 1 8 . HIS . 30443 1 9 . GLN . 30443 1 10 . ARG . 30443 1 11 . NH2 . 30443 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 30443 1 . ARG 2 2 30443 1 . SER 3 3 30443 1 . GLU 4 4 30443 1 . LEU 5 5 30443 1 . ILE 6 6 30443 1 . VAL 7 7 30443 1 . HIS 8 8 30443 1 . GLN 9 9 30443 1 . ARG 10 10 30443 1 . NH2 11 11 30443 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 30443 _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 . 197001 organism . 'Cenchritis muricatus' 'Beaded periwinkle' . . Eukaryota Metazoa Cenchritis muricatus . . . . . . . . . . . . . 30443 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 30443 _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' . . . . . . . . . . . . . . . . 30443 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 30443 _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 30443 NH2 N SMILES ACDLabs 10.04 30443 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30443 NH2 [NH2] SMILES CACTVS 3.341 30443 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30443 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30443 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30443 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 30443 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30443 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 . 30443 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30443 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30443 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 . 30443 NH2 2 . SING N HN2 no N 2 . 30443 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30443 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM cm-p1, 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 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 30443 1 2 SDS-d25 '[U-98% 2H]' . . . . . . 100 . . mM . . . . 30443 1 3 TMSP-d4 '[U-98% 2H]' . . . . . . 5 . . '% v/v' . . . . 30443 1 4 H2O 'natural abundance' . . . . . . 90 . . '% v/v' . . . . 30443 1 5 D2O '[U-99% 2H]' . . . . . . 10 . . '% v/v' . . . . 30443 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 30443 _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 30443 1 pressure 1 . atm 30443 1 temperature 298 . K 30443 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30443 _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' . . 30443 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30443 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30443 _Software.ID 2 _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' . . 30443 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 30443 2 refinement 30443 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30443 _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' . . 30443 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30443 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30443 _Software.ID 4 _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' . . 30443 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 30443 4 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 30443 _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 30443 _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 . . . 30443 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 30443 _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 . . . . . . . . . . . . . . . . 30443 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30443 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30443 1 4 '2D 1H-15N HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30443 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 30443 _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 . . . . . 30443 1 H 1 TMS protons . . . . Hz 0 internal direct 1.0 . . . . . 30443 1 N 15 formamide nitrogen . . . . Hz 112.5 external indirect 1.0 . . . . . 30443 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 30443 _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' . . . 30443 1 2 '2D 1H-1H NOESY' . . . 30443 1 3 '2D 1H-13C HSQC' . . . 30443 1 4 '2D 1H-15N HMQC' . . . 30443 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 HA H 1 4.2700 0.0000 . 1 . . . . A 1 SER HA . 30443 1 2 . 1 1 1 1 SER HB2 H 1 4.0600 0.0000 . 1 . . . . A 1 SER HB2 . 30443 1 3 . 1 1 1 1 SER CA C 13 57.3850 0.0000 . 1 . . . . A 1 SER CA . 30443 1 4 . 1 1 1 1 SER CB C 13 63.2250 0.0000 . 1 . . . . A 1 SER CB . 30443 1 5 . 1 1 2 2 ARG H H 1 8.6700 0.0000 . 1 . . . . A 2 ARG H . 30443 1 6 . 1 1 2 2 ARG HA H 1 4.4400 0.0000 . 1 . . . . A 2 ARG HA . 30443 1 7 . 1 1 2 2 ARG HB2 H 1 1.9000 0.0000 . 1 . . . . A 2 ARG HB2 . 30443 1 8 . 1 1 2 2 ARG HG2 H 1 1.7200 0.0000 . 1 . . . . A 2 ARG HG2 . 30443 1 9 . 1 1 2 2 ARG HD2 H 1 3.2000 0.0000 . 1 . . . . A 2 ARG HD2 . 30443 1 10 . 1 1 2 2 ARG HE H 1 7.1500 0.0000 . 1 . . . . A 2 ARG HE . 30443 1 11 . 1 1 2 2 ARG CA C 13 56.8020 0.0000 . 1 . . . . A 2 ARG CA . 30443 1 12 . 1 1 2 2 ARG CG C 13 27.6850 0.0000 . 1 . . . . A 2 ARG CG . 30443 1 13 . 1 1 2 2 ARG N N 15 119.7960 0.0000 . 1 . . . . A 2 ARG N . 30443 1 14 . 1 1 3 3 SER H H 1 8.3200 0.0000 . 1 . . . . A 3 SER H . 30443 1 15 . 1 1 3 3 SER HA H 1 4.3500 0.0000 . 1 . . . . A 3 SER HA . 30443 1 16 . 1 1 3 3 SER HB2 H 1 3.8900 0.0000 . 1 . . . . A 3 SER HB2 . 30443 1 17 . 1 1 3 3 SER CA C 13 59.2980 0.0000 . 1 . . . . A 3 SER CA . 30443 1 18 . 1 1 3 3 SER CB C 13 63.5890 0.0000 . 1 . . . . A 3 SER CB . 30443 1 19 . 1 1 3 3 SER N N 15 116.9210 0.0000 . 1 . . . . A 3 SER N . 30443 1 20 . 1 1 4 4 GLU H H 1 8.0400 0.0000 . 1 . . . . A 4 GLU H . 30443 1 21 . 1 1 4 4 GLU HA H 1 4.3500 0.0000 . 1 . . . . A 4 GLU HA . 30443 1 22 . 1 1 4 4 GLU HB2 H 1 2.0300 0.0000 . 1 . . . . A 4 GLU HB2 . 30443 1 23 . 1 1 4 4 GLU HG2 H 1 2.4300 0.0000 . 1 . . . . A 4 GLU HG2 . 30443 1 24 . 1 1 4 4 GLU CA C 13 56.1720 0.0000 . 1 . . . . A 4 GLU CA . 30443 1 25 . 1 1 4 4 GLU CB C 13 28.6570 0.0000 . 1 . . . . A 4 GLU CB . 30443 1 26 . 1 1 4 4 GLU CG C 13 33.4170 0.0000 . 1 . . . . A 4 GLU CG . 30443 1 27 . 1 1 4 4 GLU N N 15 119.1630 0.0000 . 1 . . . . A 4 GLU N . 30443 1 28 . 1 1 5 5 LEU H H 1 8.0200 0.0000 . 1 . . . . A 5 LEU H . 30443 1 29 . 1 1 5 5 LEU HA H 1 4.2500 0.0000 . 1 . . . . A 5 LEU HA . 30443 1 30 . 1 1 5 5 LEU HB2 H 1 1.6900 0.0000 . 1 . . . . A 5 LEU HB2 . 30443 1 31 . 1 1 5 5 LEU HG H 1 1.6100 0.0000 . 1 . . . . A 5 LEU HG . 30443 1 32 . 1 1 5 5 LEU HD11 H 1 0.9300 0.0000 . 1 . . . . A 5 LEU HD11 . 30443 1 33 . 1 1 5 5 LEU HD12 H 1 0.9300 0.0000 . 1 . . . . A 5 LEU HD12 . 30443 1 34 . 1 1 5 5 LEU HD13 H 1 0.9300 0.0000 . 1 . . . . A 5 LEU HD13 . 30443 1 35 . 1 1 5 5 LEU HD21 H 1 0.8600 0.0000 . 1 . . . . A 5 LEU HD21 . 30443 1 36 . 1 1 5 5 LEU HD22 H 1 0.8600 0.0000 . 1 . . . . A 5 LEU HD22 . 30443 1 37 . 1 1 5 5 LEU HD23 H 1 0.8600 0.0000 . 1 . . . . A 5 LEU HD23 . 30443 1 38 . 1 1 5 5 LEU CA C 13 56.3650 0.0000 . 1 . . . . A 5 LEU CA . 30443 1 39 . 1 1 5 5 LEU CB C 13 37.5730 0.0000 . 1 . . . . A 5 LEU CB . 30443 1 40 . 1 1 5 5 LEU CG C 13 30.8620 0.0000 . 1 . . . . A 5 LEU CG . 30443 1 41 . 1 1 5 5 LEU N N 15 119.7090 0.0000 . 1 . . . . A 5 LEU N . 30443 1 42 . 1 1 6 6 ILE H H 1 7.6900 0.0000 . 1 . . . . A 6 ILE H . 30443 1 43 . 1 1 6 6 ILE HA H 1 4.1300 0.0000 . 1 . . . . A 6 ILE HA . 30443 1 44 . 1 1 6 6 ILE HB H 1 1.9100 0.0000 . 1 . . . . A 6 ILE HB . 30443 1 45 . 1 1 6 6 ILE HG12 H 1 1.1700 0.0000 . 1 . . . . A 6 ILE HG12 . 30443 1 46 . 1 1 6 6 ILE HD11 H 1 0.8500 0.0000 . 1 . . . . A 6 ILE HD11 . 30443 1 47 . 1 1 6 6 ILE HD12 H 1 0.8500 0.0000 . 1 . . . . A 6 ILE HD12 . 30443 1 48 . 1 1 6 6 ILE HD13 H 1 0.8500 0.0000 . 1 . . . . A 6 ILE HD13 . 30443 1 49 . 1 1 6 6 ILE CA C 13 61.3500 0.0000 . 1 . . . . A 6 ILE CA . 30443 1 50 . 1 1 6 6 ILE CB C 13 38.7320 0.0000 . 1 . . . . A 6 ILE CB . 30443 1 51 . 1 1 6 6 ILE N N 15 117.7860 0.0000 . 1 . . . . A 6 ILE N . 30443 1 52 . 1 1 7 7 VAL H H 1 7.7700 0.0000 . 1 . . . . A 7 VAL H . 30443 1 53 . 1 1 7 7 VAL HA H 1 4.0400 0.0000 . 1 . . . . A 7 VAL HA . 30443 1 54 . 1 1 7 7 VAL HB H 1 2.0700 0.0000 . 1 . . . . A 7 VAL HB . 30443 1 55 . 1 1 7 7 VAL HG11 H 1 0.8900 0.0000 . 1 . . . . A 7 VAL HG11 . 30443 1 56 . 1 1 7 7 VAL HG12 H 1 0.8900 0.0000 . 1 . . . . A 7 VAL HG12 . 30443 1 57 . 1 1 7 7 VAL HG13 H 1 0.8900 0.0000 . 1 . . . . A 7 VAL HG13 . 30443 1 58 . 1 1 7 7 VAL HG21 H 1 0.8500 0.0000 . 1 . . . . A 7 VAL HG21 . 30443 1 59 . 1 1 7 7 VAL HG22 H 1 0.8500 0.0000 . 1 . . . . A 7 VAL HG22 . 30443 1 60 . 1 1 7 7 VAL HG23 H 1 0.8500 0.0000 . 1 . . . . A 7 VAL HG23 . 30443 1 61 . 1 1 7 7 VAL CB C 13 32.3288 0.0000 . 1 . . . . A 7 VAL CB . 30443 1 62 . 1 1 7 7 VAL N N 15 119.3750 0.0000 . 1 . . . . A 7 VAL N . 30443 1 63 . 1 1 8 8 HIS H H 1 8.0400 0.0000 . 1 . . . . A 8 HIS H . 30443 1 64 . 1 1 8 8 HIS HA H 1 4.6800 0.0000 . 1 . . . . A 8 HIS HA . 30443 1 65 . 1 1 8 8 HIS HB2 H 1 3.2600 0.0000 . 1 . . . . A 8 HIS HB2 . 30443 1 66 . 1 1 8 8 HIS HD1 H 1 7.3900 0.0000 . 1 . . . . A 8 HIS HD1 . 30443 1 67 . 1 1 8 8 HIS HD2 H 1 7.3900 0.0000 . 1 . . . . A 8 HIS HD2 . 30443 1 68 . 1 1 8 8 HIS HE1 H 1 8.6600 0.0000 . 1 . . . . A 8 HIS HE1 . 30443 1 69 . 1 1 8 8 HIS HE2 H 1 8.6600 0.0000 . 1 . . . . A 8 HIS HE2 . 30443 1 70 . 1 1 8 8 HIS CB C 13 28.9462 0.0000 . 1 . . . . A 8 HIS CB . 30443 1 71 . 1 1 8 8 HIS N N 15 118.9420 0.0000 . 1 . . . . A 8 HIS N . 30443 1 72 . 1 1 9 9 GLN H H 1 8.1900 0.0000 . 1 . . . . A 9 GLN H . 30443 1 73 . 1 1 9 9 GLN HA H 1 4.3600 0.0000 . 1 . . . . A 9 GLN HA . 30443 1 74 . 1 1 9 9 GLN HB2 H 1 1.9900 0.0000 . 1 . . . . A 9 GLN HB2 . 30443 1 75 . 1 1 9 9 GLN HG2 H 1 2.3500 0.0000 . 1 . . . . A 9 GLN HG2 . 30443 1 76 . 1 1 9 9 GLN HE21 H 1 7.4900 0.0000 . 1 . . . . A 9 GLN HE21 . 30443 1 77 . 1 1 9 9 GLN HE22 H 1 6.7800 0.0000 . 1 . . . . A 9 GLN HE22 . 30443 1 78 . 1 1 9 9 GLN CA C 13 56.1740 0.0000 . 1 . . . . A 9 GLN CA . 30443 1 79 . 1 1 9 9 GLN CB C 13 29.7680 0.0000 . 1 . . . . A 9 GLN CB . 30443 1 80 . 1 1 9 9 GLN CG C 13 31.8580 0.0000 . 1 . . . . A 9 GLN CG . 30443 1 81 . 1 1 9 9 GLN N N 15 119.1730 0.0000 . 1 . . . . A 9 GLN N . 30443 1 82 . 1 1 10 10 ARG HA H 1 4.2700 0.0000 . 1 . . . . A 10 ARG HA . 30443 1 83 . 1 1 10 10 ARG HB2 H 1 1.9300 0.0000 . 1 . . . . A 10 ARG HB2 . 30443 1 84 . 1 1 10 10 ARG HG2 H 1 1.6900 0.0000 . 1 . . . . A 10 ARG HG2 . 30443 1 85 . 1 1 10 10 ARG HD2 H 1 3.1900 0.0000 . 1 . . . . A 10 ARG HD2 . 30443 1 86 . 1 1 10 10 ARG HE H 1 7.1100 0.0000 . 1 . . . . A 10 ARG HE . 30443 1 87 . 1 1 10 10 ARG CA C 13 56.3860 0.0000 . 1 . . . . A 10 ARG CA . 30443 1 88 . 1 1 10 10 ARG CB C 13 28.9180 0.0000 . 1 . . . . A 10 ARG CB . 30443 1 89 . 1 1 10 10 ARG CG C 13 30.6910 0.0000 . 1 . . . . A 10 ARG CG . 30443 1 90 . 1 1 10 10 ARG N N 15 121.2430 0.0000 . 1 . . . . A 10 ARG N . 30443 1 91 . 1 1 11 11 NH2 HN1 H 1 8.1400 0.0000 . 1 . . . . A 11 NH2 HN1 . 30443 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 30443 _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 1Hy tocsy600.nv 8012.82080078 8012.82080078 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 {3.HN} 8.31541 0.02870 0.05689 ++ {0.0} {} {3.HA} 4.34672 0.07545 0.16757 ++ {0.0} {} 0.0 17.7653 0 {} 0 1 {3.HN} 8.31556 0.03087 0.05208 ++ {0.0} {} {3.HB1} 3.88866 0.08758 0.19286 ++ {0.0} {} 0.0 13.7152 0 {} 0 2 {7.HN} 7.77380 0.04031 0.07377 ++ {0.0} {} {7.HA} 4.03500 0.07363 0.15150 ++ {0.0} {} 0.0 12.7611 0 {} 0 3 {6.HN} 7.69250 0.04152 0.06475 ++ {0.0} {} {6.HA} 4.14920 0.09460 0.18329 ++ {0.0} {} 0.0 11.0911 0 {} 0 4 {2.HN} 8.67010 0.02924 0.04177 ++ {0.0} {} {2.HA} 4.44051 0.07154 0.18603 ++ {0.0} {} 0.0 20.9520 0 {} 0 5 {10.HN} 8.13245 0.03175 0.05263 ++ {0.0} {} {10.HA} 4.26900 0.06421 0.11568 ++ {0.0} {} 0.0 21.7359 0 {} 0 6 {9.HN} 8.19156 0.03376 0.04635 ++ {0.0} {} {9.HA} 4.35868 0.06473 0.16678 ++ {0.0} {} 0.0 18.4267 0 {} 0 7 {2.HN} 8.66974 0.02899 0.03234 ++ {0.0} {} {2.HB1} 1.91147 0.09362 0.10904 ++ {0.0} {} 0.0 6.4568 0 {} 0 8 {2.HN} 8.67027 0.02790 0.02462 ++ {0.0} {} {2.HG1} 1.71978 0.07439 0.06040 ++ {0.0} {} 0.0 4.5393 0 {} 0 9 {10.HN} 8.13758 0.03022 0.03904 ++ {0.0} {} {10.HG2} 1.72051 0.16658 0.19338 ++ {0.0} {} 0.0 8.4295 0 {} 0 10 {10.HN} 8.13555 0.03366 0.03407 ++ {0.0} {} {10.HB2} 1.93684 0.07588 0.07742 ++ {0.0} {} 0.0 5.5043 0 {} 0 11 {10.HE} 7.10788 0.03211 0.04171 ++ {0.0} {} {10.HG1} 1.68237 0.18069 0.20921 ++ {0.0} {} 0.0 9.8751 0 {} 0 12 {10.HE} 7.10738 0.03065 0.04998 ++ {0.0} {} {10.HD1} 3.21118 0.09028 0.19112 ++ {0.0} {} 0.0 27.6677 0 {} 0 13 {2.HE} 7.14417 0.02464 0.03520 ++ {0.0} {} {2.HD1} 3.21147 0.08918 0.16873 ++ {0.0} {} 0.0 16.1833 0 {} 0 14 {2.HE} 7.14728 0.03211 0.02473 ++ {0.0} {} {2.HG1} 1.71545 0.18069 0.11017 ++ {0.0} {} 0.0 9.8751 0 {} 0 15 {10.HG1} 1.66471 0.03497 0.04996 ++ {0.0} {} {10.HE} 7.11820 0.07082 0.04515 ++ {0.0} {} 35.0 1294.5800 0 {} 0 16 {2.HE} 7.13649 0.02243 0.03204 ++ {0.0} {} {2.HB1} 1.92008 0.10328 0.04360 ++ {0.0} {} 0.0 3.4179 0 {} 0 17 {8.HN} 8.04453 0.03053 0.04266 ++ {0.0} {} {8.HA} 4.67784 0.08807 0.15478 ++ {0.0} {} 0.0 14.6555 0 {} 0 18 {8.HN} 8.04709 0.00912 0.03989 ++ {0.0} {} {8.HB2} 3.26015 0.12463 0.17713 ++ {0.0} {} 0.0 9.8303 0 {} 0 19 {9.HN} 8.18954 0.01768 0.02526 ++ {0.0} {} {9.HG2} 2.38133 0.06450 0.12608 ++ {0.0} {} 0.0 9.4917 0 {} 0 20 {4.HG1} 2.41847 0.03431 0.04901 ++ {0.0} {} {4.HA} 4.36467 0.07573 0.11894 ++ {0.0} {} 0.0 12.6560 0 {} 0 21 {9.HG2} 2.35597 0.06707 0.05399 ++ {0.0} {} {9.HA} 4.36319 0.07200 0.10792 ++ {0.0} {} 0.0 15.6476 0 {} 0 22 {9.HG1} 2.12359 0.03911 0.04725 ++ {0.0} {} {9.HA} 4.36389 0.07325 0.06523 ++ {0.0} {} 0.0 13.9576 0 {} 0 23 {9.HB1} 1.99723 0.05622 0.08752 ++ {0.0} {} {9.HA} 4.36734 0.07309 0.12292 ++ {0.0} {} 0.0 11.7971 0 {} 0 24 {5.HN} 8.02171 0.03053 0.04790 ++ {0.0} {} {5.HA} 4.24629 0.08807 0.11881 ++ {0.0} {} 0.0 14.6555 0 {} 0 25 {5.HN} 8.01870 0.03495 0.03917 ++ {0.0} {} {5.HG} 1.63152 0.15163 0.10169 ++ {0.0} {} 0.0 4.2851 0 {} 0 26 {5.HN} 8.01989 0.03495 0.04332 ++ {0.0} {} {5.HB1} 1.71373 0.15163 0.14497 ++ {0.0} {} 0.0 4.2851 0 {} 0 27 {9.HN} 8.19003 0.03302 0.04356 ++ {0.0} {} {9.HB2} 1.99672 0.09007 0.18775 ++ {0.0} {} 0.0 5.5165 0 {} 0 28 {9.HN} 8.19137 0.00737 0.01958 ++ {0.0} {} {9.HG1} 2.13888 0.10040 0.06967 ++ {0.0} {} 0.0 2.0699 0 {} 0 29 {4.HN} 8.04064 0.03053 0.04313 ++ {0.0} {} {4.HA} 4.35229 0.08807 0.16137 ++ {0.0} {} 0.0 14.6555 0 {} 0 30 {4.HN} 8.04013 0.02636 0.02826 ++ {0.0} {} {4.HG2} 2.43427 0.05811 0.06402 ++ {0.0} {} 0.0 5.8351 0 {} 0 31 {4.HN} 8.04114 0.02873 0.02689 ++ {0.0} {} {4.HB2} 2.03030 0.08481 0.07629 ++ {0.0} {} 0.0 4.7630 0 {} 0 32 {10.HG1} 1.66671 0.05363 0.07830 ++ {0.0} {} {10.HA} 4.26709 0.08872 0.14653 ++ {0.0} {} 0.0 12.5249 0 {} 0 33 {10.HG2} 1.67247 0.06495 0.09168 ++ {0.0} {} {10.HD2} 3.21067 0.09435 0.17121 ++ {0.0} {} 0.0 26.3833 0 {} 0 34 {10.HG2} 1.66818 0.04970 0.06131 ++ {0.0} {} {10.HB2} 1.93882 0.07402 0.09809 ++ {0.0} {} 0.0 15.1698 0 {} 0 35 {10.HB1} 1.78612 0.05595 0.07220 ++ {0.0} {} {10.HD1} 3.21706 0.09244 0.12930 ++ {0.0} {} 0.0 16.4654 0 {} 0 36 {10.HB1} 1.77316 0.05634 0.07367 ++ {0.0} {} {10.HG1} 1.71525 0.16136 0.20074 ++ {0.0} {} 0.0 17.6962 0 {} 0 37 {} 1.79447 0.06976 0.09966 ++ {0.0} {} {} 4.37446 0.17249 0.13988 ++ {0.0} {} 0.0 7.5451 -1 {} 0 38 {3.HB1} 3.86115 0.07565 0.07768 ++ {0.0} {} {3.HA} 4.35244 0.08725 0.08889 ++ {0.0} {} 0.0 25.4734 0 {} 0 39 {9.HG1} 2.12921 0.03544 0.05063 ++ {0.0} {} {9.HG2} 2.39412 0.14762 0.13545 ++ {0.0} {} 0.0 18.3444 0 {} 0 40 {9.HB2} 1.99657 0.03441 0.04915 ++ {0.0} {} {9.HG2} 2.39301 0.11521 0.07316 ++ {0.0} {} 0.0 14.6484 0 {} 0 41 {7.HA} 4.02192 0.03494 0.05764 ++ {0.0} {} {7.HG11} 0.88582 0.08165 0.14227 ++ {0.0} {} 0.0 22.4176 0 {} 0 42 {6.HA} 4.12041 0.02588 0.03179 ++ {0.0} {} {6.HD11} 0.88590 0.07699 0.09213 ++ {0.0} {} 0.0 5.2195 0 {} 0 43 {6.HN} 7.69263 0.03700 0.03889 ++ {0.0} {} {6.HB} 1.90697 0.06847 0.07398 ++ {0.0} {} 0.0 537.8427 0 {} 0 44 {6.HN} 7.69322 0.03195 0.05192 ++ {0.0} {} {6.HD11} 0.86226 0.06964 0.11466 ++ {0.0} {} 0.0 1399.1162 0 {} 0 45 {7.HN} 7.77514 0.03867 0.03273 ++ {0.0} {} {7.HB} 2.07136 0.10350 0.08033 ++ {0.0} {} 0.0 404.0608 0 {} 0 46 {6.HN} 7.69361 0.01547 0.02210 ++ {0.0} {} {6.HG11} 1.17708 0.08360 0.04799 ++ {0.0} {} 0.0 142.0413 0 {} 0 47 {7.HN} 7.77438 0.04057 0.08171 ++ {0.0} {} {7.HG21} 0.87421 0.09191 0.16988 ++ {0.0} {} 0.0 1265.9551 0 {} 0 48 {2.HN} 8.67342 0.02334 0.02075 ++ {0.0} {} {2.HD1} 3.20076 0.08211 0.06951 ++ {0.0} {} 0.0 343.0079 0 {} 0 49 {10.HN} 8.13610 0.03639 0.04545 ++ {0.0} {} {10.HD1} 3.20149 0.07291 0.10266 ++ {0.0} {} 0.0 668.2820 0 {} 0 50 {7.HA} 4.02822 0.03985 0.04293 ++ {0.0} {} {7.HB} 2.07159 0.10768 0.12051 ++ {0.0} {} 0.0 701.7006 0 {} 0 51 {4.HA} 4.34014 0.03961 0.04511 ++ {0.0} {} {4.HG2} 2.38491 0.12689 0.15503 ++ {0.0} {} 0.0 806.7979 0 {} 0 52 {10.HA} 4.27921 0.03827 0.03777 ++ {0.0} {} {10.HD1} 3.20133 0.07871 0.07707 ++ {0.0} {} 0.0 605.5016 0 {} 0 53 {3.HA} 4.32130 0.03165 0.04136 ++ {0.0} {} {3.HB1} 3.88302 0.10767 0.15774 ++ {0.0} {} 0.0 1097.6823 0 {} 0 54 {4.HA} 4.34643 0.03114 0.02893 ++ {0.0} {} {4.HG1} 2.11707 0.11998 0.10761 ++ {0.0} {} 0.0 560.3727 0 {} 0 55 {4.HA} 4.33415 0.04038 0.04418 ++ {0.0} {} {4.HB1} 2.01146 0.12943 0.14488 ++ {0.0} {} 0.0 716.2847 0 {} 0 56 {2.HA} 4.27613 0.03649 0.03978 ++ {0.0} {} {2.HG1} 1.69363 0.17273 0.18339 ++ {0.0} {} 0.0 706.0986 0 {} 0 57 {5.HA} 4.22113 0.04152 0.03977 ++ {0.0} {} {5.HB1} 1.68985 0.16787 0.16100 ++ {0.0} {} 0.0 581.2367 0 {} 0 58 {2.HD1} 3.19132 0.04619 0.08364 ++ {0.0} {} {2.HG1} 1.69198 0.14193 0.23508 ++ {0.0} {} 0.0 5213.3511 0 {} 0 59 {2.HD2} 3.19370 0.04560 0.07005 ++ {0.0} {} {2.HB2} 1.92399 0.09246 0.21051 ++ {0.0} {} 0.0 2573.3931 0 {} 0 60 {} 3.19204 0.03605 0.12768 ++ {0.0} {} {} 3.20415 0.08018 0.20438 ++ {0.0} {} 0.0 12323.0518 -1 {} 0 61 {} 3.19745 0.03605 0.06213 ++ {0.0} {} {} 3.36535 0.08018 0.18311 ++ {0.0} {} 0.0 12323.0518 -1 {} 0 62 {} 3.27392 0.04107 0.05867 ++ {0.0} {} {} 3.26657 0.13433 0.21968 ++ {0.0} {} 0.0 1978.2822 -1 {} 0 63 {} 3.30698 0.02882 0.04303 ++ {0.0} {} {} 3.30669 0.08127 0.11332 ++ {0.0} {} 0.0 1020.7308 -1 {} 0 64 {10.HD1} 3.18801 0.03757 0.04496 ++ {0.0} {} {10.HA} 4.28014 0.05670 0.07472 ++ {0.0} {} 0.0 905.9291 0 {} 0 65 {2.HD1} 3.19266 0.04274 0.04429 ++ {0.0} {} {2.HA} 4.43388 0.07932 0.08392 ++ {0.0} {} 0.0 656.1920 0 {} 0 66 {8.HB1} 3.21308 0.04974 0.07432 ++ {0.0} {} {8.HA} 4.68658 0.08511 0.10645 ++ {0.0} {} 0.0 824.9393 0 {} 0 67 {8.HB2} 3.27422 0.03747 0.06650 ++ {0.0} {} {8.HA} 4.68734 0.08226 0.10301 ++ {0.0} {} 0.0 826.6098 0 {} 0 68 {10.HB2} 1.92356 0.04990 0.08317 ++ {0.0} {} {10.HD2} 3.21672 0.07963 0.15896 ++ {0.0} {} 0.0 2294.8743 0 {} 0 69 {10.HB1} 1.79353 0.05065 0.04971 ++ {0.0} {} {10.HA} 4.28593 0.05957 0.05787 ++ {0.0} {} 0.0 601.0086 0 {} 0 70 {10.HB2} 1.91556 0.04786 0.04803 ++ {0.0} {} {10.HA} 4.28174 0.08655 0.08675 ++ {0.0} {} 0.0 619.6009 0 {} 0 71 {5.HD11} 0.93376 0.02635 0.03169 ++ {0.0} {} {5.HA} 4.24873 0.09523 0.12310 ++ {0.0} {} 0.0 873.8692 0 {} 0 72 {6.HD11} 0.85369 0.02984 0.04691 ++ {0.0} {} {6.HA} 4.12333 0.24474 0.33564 ++ {0.0} {} 0.0 3191.9731 0 {} 0 73 {7.HG11} 0.89223 0.02803 0.04303 ++ {0.0} {} {7.HA} 4.04257 0.06466 0.10973 ++ {0.0} {} 0.0 2039.7147 0 {} 0 74 {7.HG11} 0.88887 0.03012 0.04303 ++ {0.0} {} {7.HB} 2.06964 0.11724 0.22952 ++ {0.0} {} 0.0 3544.0088 0 {} 0 75 {7.HG11} 0.84630 0.03064 0.05420 ++ {0.0} {} {7.HB} 2.06850 0.12369 0.18775 ++ {0.0} {} 0.0 3653.9392 0 {} 0 76 {6.HD11} 0.85196 0.03424 0.05689 ++ {0.0} {} {6.HB} 1.90352 0.06599 0.12434 ++ {0.0} {} 0.0 5343.6445 0 {} 0 77 {5.HD11} 0.93619 0.02521 0.04389 ++ {0.0} {} {5.HB1} 1.67671 0.11197 0.23878 ++ {0.0} {} 0.0 5633.7627 0 {} 0 78 {5.HD21} 0.87557 0.02412 0.04452 ++ {0.0} {} {5.HB2} 1.67457 0.10678 0.24229 ++ {0.0} {} 0.0 5112.1040 0 {} 0 79 {6.HD11} 0.85238 0.03823 0.06189 ++ {0.0} {} {6.HG11} 1.47964 0.18725 0.25391 ++ {0.0} {} 0.0 4521.9185 0 {} 0 80 {6.HD11} 0.85069 0.03165 0.06234 ++ {0.0} {} {6.HG11} 1.17690 0.07203 0.15252 ++ {0.0} {} 0.0 3899.6838 0 {} 0 81 {6.HG11} 1.16647 0.07407 0.09476 ++ {0.0} {} {6.HD11} 0.85531 0.05112 0.08294 ++ {0.0} {} 0.0 1637.2712 0 {} 0 82 {6.HG11} 1.46936 0.06765 0.11114 ++ {0.0} {} {6.HD11} 0.85628 0.06755 0.11240 ++ {0.0} {} 0.0 1839.8500 0 {} 0 83 {5.HG} 1.58391 0.05308 0.08808 ++ {0.0} {} {5.HD11} 0.91204 0.07656 0.15786 ++ {0.0} {} 0.0 2388.2625 0 {} 0 84 {5.HB1} 1.70109 0.06683 0.10907 ++ {0.0} {} {5.HD11} 0.91653 0.07822 0.17000 ++ {0.0} {} 0.0 2578.8525 0 {} 0 85 {6.HB} 1.90059 0.05880 0.10086 ++ {0.0} {} {6.HD11} 0.85835 0.06586 0.11484 ++ {0.0} {} 0.0 2412.1233 0 {} 0 86 {7.HB} 2.06192 0.07072 0.11722 ++ {0.0} {} {7.HG11} 0.87520 0.10064 0.21455 ++ {0.0} {} 0.0 2834.8914 0 {} 0 87 {9.HG2} 2.35708 0.04170 0.06719 ++ {0.0} {} {9.HB2} 1.99968 0.13143 0.18775 ++ {0.0} {} 0.0 2697.6064 0 {} 0 88 {9.HG2} 2.34707 0.03448 0.07019 ++ {0.0} {} {9.HG1} 2.12921 0.13290 0.18420 ++ {0.0} {} 0.0 2299.0454 0 {} 0 89 {4.HG1} 2.42223 0.05010 0.08214 ++ {0.0} {} {4.HB1} 2.11163 0.10450 0.22272 ++ {0.0} {} 0.0 1878.9674 0 {} 0 90 {4.HG1} 2.40952 0.02489 0.02380 ++ {0.0} {} {4.HN} 8.07621 0.09194 0.08681 ++ {0.0} {} 0.0 585.4737 0 {} 0 91 {9.HG2} 2.34826 0.03291 0.04254 ++ {0.0} {} {9.HN} 8.22571 0.05666 0.07641 ++ {0.0} {} 0.0 948.7350 0 {} 0 92 {9.HG1} 2.11842 0.01784 0.02548 ++ {0.0} {} {9.HN} 8.22329 0.07758 0.05589 ++ {0.0} {} 0.0 483.0659 0 {} 0 93 {9.HB1} 1.98887 0.02810 0.04014 ++ {0.0} {} {9.HN} 8.22741 0.06111 0.03496 ++ {0.0} {} 0.0 432.8998 0 {} 0 94 {10.HB2} 1.91421 0.03088 0.02755 ++ {0.0} {} {10.HN} 8.16338 0.06015 0.05369 ++ {0.0} {} 0.0 558.1599 0 {} 0 95 {10.HB1} 1.79301 0.03487 0.04982 ++ {0.0} {} {10.HN} 8.16210 0.05971 0.04945 ++ {0.0} {} 0.0 527.5182 0 {} 0 96 {10.HG1} 1.66793 0.04719 0.06248 ++ {0.0} {} {10.HN} 8.15929 0.08083 0.11336 ++ {0.0} {} 0.0 1034.5046 0 {} 0 97 {2.HG1} 1.70654 0.02758 0.03940 ++ {0.0} {} {2.HN} 8.70227 0.10607 0.05918 ++ {0.0} {} 0.0 428.6617 0 {} 0 98 {2.HG1} 1.68864 0.06169 0.08539 ++ {0.0} {} {2.HE} 7.17863 0.08484 0.13082 ++ {0.0} {} 0.0 1294.5793 0 {} 0 99 {10.HB1} 1.78279 0.05373 0.06228 ++ {0.0} {} {10.HE} 7.13951 0.09466 0.09996 ++ {0.0} {} 0.0 654.7635 0 {} 0 100 {2.HB1} 1.91927 0.04513 0.04983 ++ {0.0} {} {2.HE} 7.17682 0.07600 0.08971 ++ {0.0} {} 0.0 754.1777 0 {} 0 101 {7.HG21} 0.89094 0.03633 0.03900 ++ {0.0} {} {7.HN} 7.81861 0.11467 0.15349 ++ {0.0} {} 0.0 739.1241 0 {} 0 102 {7.HG21} 0.84710 0.03379 0.04612 ++ {0.0} {} {7.HN} 7.81804 0.14918 0.19236 ++ {0.0} {} 0.0 1364.8506 0 {} 0 103 {6.HB} 1.89917 0.02436 0.03480 ++ {0.0} {} {6.HN} 7.72030 0.06348 0.04251 ++ {0.0} {} 0.0 464.6281 0 {} 0 104 {2.HB1} 1.87547 0.03408 0.05300 ++ {0.0} {} {2.HA} 4.43484 0.07955 0.09511 ++ {0.0} {} 0.0 442.2544 0 {} 0 105 {2.HB1} 1.92404 0.03760 0.05804 ++ {0.0} {} {2.HA} 4.43051 0.08414 0.11775 ++ {0.0} {} 0.0 485.0784 0 {} 0 106 {6.HB} 1.90008 0.01831 0.02616 ++ {0.0} {} {6.HA} 4.14503 0.07257 0.07818 ++ {0.0} {} 0.0 399.5428 0 {} 0 107 {7.HB} 2.06300 0.01021 0.03487 ++ {0.0} {} {7.HA} 4.04829 0.06222 0.06180 ++ {0.0} {} 0.0 361.6905 0 {} 0 108 {6.HB} 1.90648 0.02236 0.03194 ++ {0.0} {} {6.HG11} 1.48360 0.06228 0.04023 ++ {0.0} {} 0.0 456.4957 0 {} 0 109 {6.HB} 1.90185 0.01934 0.02763 ++ {0.0} {} {6.HG12} 1.16549 0.07208 0.03110 ++ {0.0} {} 0.0 394.0854 0 {} 0 110 {} 4.77257 0.05014 0.05430 ++ {0.0} {} {} 0.87209 0.11561 0.13789 ++ {0.0} {} 0.0 724.8087 -1 {} 0 111 {1.HB2} 4.05013 0.02524 0.07582 ++ {0.0} {} {1.HA} 4.28040 0.06781 0.18775 ++ {0.0} {} 0.0 8206.0703 0 {} 0 112 {1.HA} 4.26756 0.02295 0.04542 ++ {0.0} {} {1.HB2} 4.06765 0.10759 0.20330 ++ {0.0} {} 0.0 4585.1621 0 {} 0 113 {8.HE2} 8.65832 0.01602 0.02754 ++ {0.0} {} {8.HD2} 7.39098 0.08081 0.16188 ++ {0.0} {} 0.0 3605.8743 0 {} 0 114 {8.HD2} 7.36328 0.01464 0.02607 ++ {0.0} {} {8.HE2} 8.69491 0.09310 0.13301 ++ {0.0} {} 0.0 2822.1694 0 {} 0 115 {9.HE21} 7.49120 0.01948 0.03632 ++ {0.0} {} {9.HE22} 6.78938 0.05498 0.09509 ++ {0.0} {} 0.0 2285.1960 0 {} 0 116 {9.HE22} 6.76680 0.02599 0.04457 ++ {0.0} {} {9.HE21} 7.51892 0.08287 0.16269 ++ {0.0} {} 0.0 3067.8428 0 {} 0 117 {10.HD1} 3.19819 0.04857 0.05747 ++ {0.0} {} {10.HN} 8.13342 0.16844 0.19619 ++ {0.0} {} 0.0 867.3975 0 {} 0 118 {8.HB2} 3.27457 0.03707 0.05231 ++ {0.0} {} {8.HN} 8.08139 0.08713 0.11615 ++ {0.0} {} 0.0 926.9779 0 {} 0 119 {10.HD1} 3.19291 0.02846 0.07202 ++ {0.0} {} {10.HE} 7.14771 0.07726 0.16134 ++ {0.0} {} 0.0 4458.7197 0 {} 0 120 {3.HB1} 3.85767 0.04383 0.07150 ++ {0.0} {} {3.HN} 8.34515 0.06111 0.09397 ++ {0.0} {} 0.0 1337.3147 0 {} 0 121 {7.HA} 4.02524 0.04359 0.06393 ++ {0.0} {} {7.HN} 7.81401 0.15550 0.19948 ++ {0.0} {} 0.0 1882.7552 0 {} 0 122 {6.HA} 4.12719 0.04389 0.06027 ++ {0.0} {} {6.HN} 7.71671 0.06557 0.10171 ++ {0.0} {} 0.0 1377.3038 0 {} 0 123 {5.HA} 4.22262 0.03223 0.03771 ++ {0.0} {} {5.HN} 8.06087 0.09132 0.11309 ++ {0.0} {} 0.0 811.6374 0 {} 0 124 {10.HA} 4.27323 0.03258 0.04930 ++ {0.0} {} {10.HN} 8.16335 0.05654 0.08816 ++ {0.0} {} 0.0 1401.9918 0 {} 0 125 {4.HA} 4.33929 0.02631 0.02963 ++ {0.0} {} {4.HN} 8.22871 0.07236 0.08433 ++ {0.0} {} 0.0 740.7264 0 {} 0 126 {3.HA} 4.32648 0.02486 0.03335 ++ {0.0} {} {3.HN} 8.33737 0.18328 0.23206 ++ {0.0} {} 0.0 1017.6669 0 {} 0 127 {2.HB2} 1.88010 0.04990 0.08317 ++ {0.0} {} {2.HD2} 3.20650 0.07963 0.15896 ++ {0.0} {} 0.0 2294.8743 0 {} 0 128 {} 4.74652 0.02301 0.01883 ++ {0.0} {} {} 4.06318 0.09880 0.06931 ++ {0.0} {} 0.0 476.0298 -1 {} 0 129 {6.HA} 4.11546 0.01619 0.02312 ++ {0.0} {} {6.HB} 1.91030 0.07046 0.05903 ++ {0.0} {} 0.0 340.4115 0 {} 0 130 {5.HG} 1.57459 0.02336 0.03337 ++ {0.0} {} {5.HN} 8.06452 0.09706 0.05956 ++ {0.0} {} 0.0 228.2940 0 {} 0 131 {2.HB1} 1.92267 0.06814 0.06984 ++ {0.0} {} {2.HN} 8.70547 0.09355 0.09489 ++ {0.0} {} 0.0 321.0935 0 {} 0 132 {2.HB1} 1.87714 0.03980 0.05686 ++ {0.0} {} {2.HN} 8.70656 0.08572 0.07056 ++ {0.0} {} 0.0 268.9164 0 {} 0 133 {7.HB} 2.05499 0.01917 0.02738 ++ {0.0} {} {7.HN} 7.81753 0.12165 0.11373 ++ {0.0} {} 0.0 297.1384 0 {} 0 134 {4.HB1} 2.02577 0.02887 0.02528 ++ {0.0} {} {4.HN} 8.07652 0.09810 0.08254 ++ {0.0} {} 0.0 273.1572 0 {} 0 135 {4.HB1} 2.12297 0.01369 0.04672 ++ {0.0} {} {4.HN} 8.07886 0.09035 0.08696 ++ {0.0} {} 0.0 240.1325 0 {} 0 136 {2.HB1} 1.86630 0.05120 0.05054 ++ {0.0} {} {2.HE} 7.17161 0.07853 0.07786 ++ {0.0} {} 0.0 313.7975 0 {} 0 137 {2.HD1} 3.19483 0.01888 0.02697 ++ {0.0} {} {2.HN} 8.70442 0.11085 0.07603 ++ {0.0} {} 0.0 240.8429 0 {} 0 138 {5.HB2} 1.72146 0.02439 0.03484 ++ {0.0} {} {5.HN} 8.06771 0.12425 0.09077 ++ {0.0} {} 0.0 249.3158 0 {} 0 139 {9.HA} 4.33461 0.02784 0.02825 ++ {0.0} {} {9.HN} 8.07751 0.08299 0.08450 ++ {0.0} {} 0.0 322.3492 0 {} 0 140 {2.HA} 4.41276 0.03217 0.03486 ++ {0.0} {} {2.HN} 8.70674 0.08353 0.09111 ++ {0.0} {} 0.0 348.1004 0 {} 0 141 {} 1.29332 0.01867 0.02000 ++ {0.0} {} {} 4.11647 0.07952 0.08693 ++ {0.0} {} 0.0 348.9947 -1 {} 0 142 {} 2.16349 0.01913 0.02733 ++ {0.0} {} {} 4.14479 0.06701 0.04834 ++ {0.0} {} 0.0 247.5176 -1 {} 0 143 {5.HG} 1.57381 0.03562 0.05089 ++ {0.0} {} {5.HA} 4.24876 0.08791 0.06286 ++ {0.0} {} 0.0 481.0681 0 {} 0 144 {2.HG1} 1.70594 0.06009 0.07061 ++ {0.0} {} {2.HA} 4.42880 0.08218 0.09961 ++ {0.0} {} 0.0 784.5046 0 {} 0 145 {10.HB2} 1.92074 0.05829 0.08925 ++ {0.0} {} {10.HG2} 1.69052 0.14469 0.22167 ++ {0.0} {} 0.0 2802.4409 0 {} 0 146 {6.HG12} 1.19737 0.02046 0.03152 ++ {0.0} {} {6.HG11} 1.39226 0.02041 0.03123 ++ {0.0} {} 0.0 2570.5100 0 {} 0 147 {} 1.20053 0.02546 0.02640 ++ {0.0} {} {} 1.50868 0.03503 0.03678 ++ {0.0} {} 0.0 1270.6670 -1 {} 0 148 {9.HB1} 1.99249 0.08244 0.14050 ++ {0.0} {} {9.HG1} 2.16678 0.12004 0.11910 ++ {0.0} {} 0.0 2921.3589 0 {} 0 149 {9.HG1} 2.10992 0.07920 0.10605 ++ {0.0} {} {9.HB1} 1.99290 0.11309 0.12781 ++ {0.0} {} 0.0 4873.5093 0 {} 0 150 {6.HG11} 1.46138 0.01877 0.05466 ++ {0.0} {} {6.HB} 1.91132 0.06279 0.08216 ++ {0.0} {} 0.0 367.1013 0 {} 0 151 {6.HG12} 1.17458 0.01877 0.05982 ++ {0.0} {} {6.HB} 1.91011 0.06279 0.10619 ++ {0.0} {} 0.0 367.1013 0 {} 0 152 {} 1.20053 0.02546 0.04018 ++ {0.0} {} {} 1.50868 0.03503 0.05643 ++ {0.0} {} 0.0 1270.6670 -1 {} 0 153 {2.HD1} 3.19291 0.02846 0.05439 ++ {0.0} {} {2.HE} 7.14771 0.07726 0.15990 ++ {0.0} {} 0.0 4458.7197 0 {} 0 154 {10.HG1} 1.66471 0.06169 0.07204 ++ {0.0} {} {10.HE} 7.11820 0.08484 0.09547 ++ {0.0} {} 0.0 1294.5793 0 {} 0 155 {10.HB2} 1.91756 0.04513 0.05415 ++ {0.0} {} {10.HE} 7.13331 0.07600 0.10217 ++ {0.0} {} 0.0 754.1777 0 {} 0 156 {4.HN} 8.04234 0.02489 0.02769 ++ {0.0} {} {4.HB1} 2.11084 0.07636 0.08736 ++ {0.0} {} 0.0 722.2034 0 {} 0 157 {4.HB1} 2.12398 0.02231 0.04995 ++ {0.0} {} {4.HA} 4.33310 0.05926 0.05425 ++ {0.0} {} 0.0 1402.9021 0 {} 0 158 {5.HB1} 1.71187 0.04562 0.05518 ++ {0.0} {} {5.HA} 4.25300 0.07442 0.07996 ++ {0.0} {} 0.0 1709.5181 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 2 . 8012.82 Hz . . . 2350.94 . . 30443 1 2 . . C 13 H 1 . 8012.82 Hz . . . 2350.94 . . 30443 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 30443 _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 noesy505.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} 8.67651 0.02314 0.04739 ++ {0.0} {} {2.HA} 4.42698 0.03337 0.08977 ++ {0.0} {} 0.0 136.5185 0 {} 0 1 {2.HN} 8.67539 0.02243 0.05299 ++ {0.0} {} {1.HA} 4.28235 0.02820 0.08785 ++ {0.0} {} 0.0 306.3871 0 {} 0 2 {2.HN} 8.67750 0.02685 0.04560 ++ {0.0} {} {1.HB2} 4.06474 0.03533 0.07930 ++ {0.0} {} 0.0 157.8296 0 {} 0 3 {2.HN} 8.67133 0.02914 0.02795 ++ {0.0} {} {2.HD1} 3.20117 0.04638 0.05115 ++ {0.0} {} 0.0 40.3350 0 {} 0 4 {2.HN} 8.67675 0.02430 0.05526 ++ {0.0} {} {2.HB1} 1.90794 0.08481 0.16790 ++ {0.0} {} 0.0 116.0450 0 {} 0 5 {2.HN} 8.67580 0.02823 0.05030 ++ {0.0} {} {2.HG1} 1.70810 0.05636 0.12342 ++ {0.0} {} 0.0 135.1208 0 {} 0 6 {8.HE1} 8.65817 0.01632 0.02546 ++ {0.0} {} {7.HG21} 0.86826 0.05057 0.08117 ++ {0.0} {} 0.0 53.8976 0 {} 0 7 {2.HG1} 1.70543 0.04481 0.07513 ++ {0.0} {} {2.HN} 8.68624 0.04023 0.06783 ++ {0.0} {} 0.0 46.7151 0 {} 0 8 {2.HB1} 1.87428 0.03210 0.07039 ++ {0.0} {} {2.HN} 8.68948 0.04057 0.05801 ++ {0.0} {} 0.0 35.6817 0 {} 0 9 {2.HB2} 1.93259 0.03485 0.06756 ++ {0.0} {} {2.HN} 8.68800 0.04454 0.05763 ++ {0.0} {} 0.0 32.1184 0 {} 0 10 {1.HB2} 4.04659 0.02141 0.03664 ++ {0.0} {} {2.HN} 8.68609 0.01777 0.06338 ++ {0.0} {} 0.0 55.2646 0 {} 0 11 {1.HA} 4.27067 0.02348 0.03437 ++ {0.0} {} {2.HN} 8.68949 0.01610 0.07077 ++ {0.0} {} 0.0 51.3338 0 {} 0 12 {2.HD1} 3.19168 0.04061 0.04560 ++ {0.0} {} {2.HA} 4.42620 0.02816 0.04937 ++ {0.0} {} 0.0 39.8969 0 {} 0 13 {2.HB2} 1.93464 0.06366 0.10644 ++ {0.0} {} {2.HA} 4.42051 0.03057 0.08564 ++ {0.0} {} 0.0 105.0109 0 {} 0 14 {2.HB1} 1.87475 0.04312 0.09639 ++ {0.0} {} {2.HA} 4.42449 0.02863 0.07626 ++ {0.0} {} 0.0 91.8651 0 {} 0 15 {2.HG1} 1.69577 0.05447 0.07601 ++ {0.0} {} {2.HA} 4.42717 0.03259 0.07181 ++ {0.0} {} 0.0 111.3175 0 {} 0 16 {2.HB1} 1.87688 0.06450 0.10780 ++ {0.0} {} {2.HD1} 3.20107 0.04198 0.07709 ++ {0.0} {} 0.0 175.0556 0 {} 0 17 {2.HB1} 1.92961 0.04506 0.07125 ++ {0.0} {} {2.HG1} 1.67762 0.06390 0.12356 ++ {0.0} {} 0.0 534.2189 0 {} 0 18 {3.HN} 8.32365 0.02734 0.05712 ++ {0.0} {} {2.HA} 4.42340 0.03007 0.09679 ++ {0.0} {} 0.0 332.1233 0 {} 0 19 {5.HB1} 1.72032 0.06134 0.07354 ++ {0.0} {} {2.HA} 4.42435 0.03335 0.07848 ++ {0.0} {} 0.0 92.7061 0 {} 0 20 {2.HE} 7.15227 0.04312 0.06706 ++ {0.0} {} {2.HD1} 3.20150 0.04178 0.09276 ++ {0.0} {} 0.0 230.0802 0 {} 0 21 {2.HD1} 3.19336 0.03955 0.07555 ++ {0.0} {} {2.HE} 7.14641 0.05838 0.11329 ++ {0.0} {} 0.0 173.5244 0 {} 0 22 {2.HG1} 1.70463 0.04580 0.08045 ++ {0.0} {} {2.HE} 7.16297 0.03090 0.05499 ++ {0.0} {} 0.0 51.6193 0 {} 0 23 {10.HB2} 1.93208 0.02874 0.04607 ++ {0.0} {} {10.HE} 7.14638 0.07369 0.06930 ++ {0.0} {} 0.0 29.3226 0 {} 0 24 {2.HB1} 1.87588 0.01016 0.02886 ++ {0.0} {} {2.HE} 7.16609 0.02310 0.03080 ++ {0.0} {} 0.0 22.3337 0 {} 0 25 {2.HE} 7.15373 0.02890 0.03532 ++ {0.0} {} {2.HA} 4.42918 0.03718 0.05395 ++ {0.0} {} 0.0 17.1944 0 {} 0 26 {2.HE} 7.14950 0.02796 0.03868 ++ {0.0} {} {2.HB1} 1.93365 0.04928 0.07039 ++ {0.0} {} 0.0 33.7195 0 {} 0 27 {2.HE} 7.15232 0.02735 0.02592 ++ {0.0} {} {2.HB1} 1.88940 0.04928 0.06585 ++ {0.0} {} 0.0 29.5637 0 {} 0 28 {2.HE} 7.15036 0.03571 0.05212 ++ {0.0} {} {2.HG1} 1.71084 0.08286 0.10448 ++ {0.0} {} 0.0 96.0882 0 {} 0 29 {2.HD1} 3.19545 0.04244 0.07554 ++ {0.0} {} {2.HB1} 1.92802 0.06658 0.13748 ++ {0.0} {} 0.0 131.4701 0 {} 0 30 {2.HD1} 3.18954 0.05550 0.08291 ++ {0.0} {} {2.HG1} 1.69558 0.09056 0.13528 ++ {0.0} {} 0.0 177.1681 0 {} 0 31 {2.HG1} 1.71930 0.03835 0.08839 ++ {0.0} {} {2.HB1} 1.91555 0.04538 0.13654 ++ {0.0} {} 0.0 305.0147 0 {} 0 32 {} 1.92193 0.04295 0.04324 ++ {0.0} {} {} 8.16968 0.03998 0.04053 ++ {0.0} {} 0.0 48.0902 -1 {} 0 33 {10.HN} 8.14128 0.03456 0.06203 ++ {0.0} {} {10.HA} 4.27972 0.02606 0.07809 ++ {0.0} {} 0.0 122.0493 0 {} 0 34 {10.HN} 8.14304 0.03081 0.07063 ++ {0.0} {} {9.HA} 4.34955 0.04615 0.09018 ++ {0.0} {} 0.0 504.1394 0 {} 0 35 {10.HN} 8.14085 0.02294 0.03992 ++ {0.0} {} {10.HD1} 3.20830 0.04049 0.06159 ++ {0.0} {} 0.0 42.4467 0 {} 0 36 {10.HN} 8.13724 0.00969 0.02886 ++ {0.0} {} {9.HG2} 2.36468 0.03030 0.04509 ++ {0.0} {} 0.0 24.5290 0 {} 0 37 {10.HN} 8.13781 0.02496 0.04115 ++ {0.0} {} {9.HG1} 2.14046 0.03872 0.08139 ++ {0.0} {} 0.0 51.1289 0 {} 0 38 {10.HN} 8.14064 0.02849 0.04015 ++ {0.0} {} {10.HB2} 1.93209 0.06035 0.08742 ++ {0.0} {} 0.0 72.9041 0 {} 0 39 {10.HN} 8.14193 0.02830 0.05097 ++ {0.0} {} {10.HB1} 1.79613 0.06130 0.10778 ++ {0.0} {} 0.0 123.0193 0 {} 0 40 {10.HN} 8.14378 0.03513 0.05957 ++ {0.0} {} {10.HG1} 1.67447 0.04482 0.09898 ++ {0.0} {} 0.0 138.9036 0 {} 0 41 {10.HN} 8.13810 0.03080 0.04400 ++ {0.0} {} {7.HG11} 0.85686 0.03809 0.04491 ++ {0.0} {} 0.0 29.5815 0 {} 0 42 {10.HN} 8.13767 0.00927 0.02357 ++ {0.0} {} {8.HA} 4.67425 0.08956 0.03584 ++ {0.0} {} 0.0 18.0897 0 {} 0 43 {10.HD1} 3.19091 0.05519 0.08173 ++ {0.0} {} {10.HA} 4.28667 0.03067 0.07621 ++ {0.0} {} 0.0 58.6119 0 {} 0 44 {10.HB2} 1.92038 0.05303 0.10359 ++ {0.0} {} {10.HA} 4.28375 0.03468 0.07804 ++ {0.0} {} 0.0 127.6705 0 {} 0 45 {10.HB1} 1.78865 0.06134 0.09523 ++ {0.0} {} {10.HA} 4.28435 0.03335 0.07728 ++ {0.0} {} 0.0 92.7061 0 {} 0 46 {10.HG1} 1.66535 0.04591 0.08317 ++ {0.0} {} {10.HA} 4.28246 0.05085 0.07487 ++ {0.0} {} 0.0 154.9149 0 {} 0 47 {10.HG2} 1.66664 0.08554 0.10722 ++ {0.0} {} {10.HD2} 3.20102 0.04302 0.08480 ++ {0.0} {} 0.0 203.5138 0 {} 0 48 {10.HB1} 1.78961 0.04557 0.09373 ++ {0.0} {} {10.HD1} 3.20009 0.04256 0.08480 ++ {0.0} {} 0.0 110.4523 0 {} 0 49 {10.HB2} 1.92651 0.06450 0.12435 ++ {0.0} {} {10.HD2} 3.20107 0.04198 0.08928 ++ {0.0} {} 0.0 175.0556 0 {} 0 50 {10.HG1} 1.66719 0.04985 0.07161 ++ {0.0} {} {10.HN} 8.15294 0.05840 0.08761 ++ {0.0} {} 0.0 91.7145 0 {} 0 51 {10.HB1} 1.78788 0.05982 0.07573 ++ {0.0} {} {10.HN} 8.15523 0.04265 0.06226 ++ {0.0} {} 0.0 53.4238 0 {} 0 52 {10.HB2} 1.92282 0.04295 0.06093 ++ {0.0} {} {10.HN} 8.15322 0.03998 0.06213 ++ {0.0} {} 0.0 48.0902 0 {} 0 53 {} 4.33280 0.01815 0.02593 ++ {0.0} {} {} 8.17667 0.05857 0.05079 ++ {0.0} {} 0.0 35.2763 -1 {} 0 54 {10.HE} 7.11033 0.02631 0.04830 ++ {0.0} {} {10.HG1} 1.67049 0.03752 0.08207 ++ {0.0} {} 0.0 115.3375 0 {} 0 55 {10.HE} 7.11099 0.01496 0.03243 ++ {0.0} {} {10.HB1} 1.79582 0.05564 0.06100 ++ {0.0} {} 0.0 33.1135 0 {} 0 56 {10.HE} 7.11131 0.01401 0.03108 ++ {0.0} {} {10.HB2} 1.93596 0.02399 0.05587 ++ {0.0} {} 0.0 27.3706 0 {} 0 57 {10.HE} 7.11153 0.02736 0.04342 ++ {0.0} {} {10.HD1} 3.20190 0.03889 0.09346 ++ {0.0} {} 0.0 167.8371 0 {} 0 58 {10.HG2} 1.66812 0.03835 0.07390 ++ {0.0} {} {10.HB2} 1.92888 0.04538 0.12072 ++ {0.0} {} 0.0 305.0147 0 {} 0 59 {8.HB1} 3.20604 0.04682 0.05024 ++ {0.0} {} {7.HG11} 0.86067 0.04653 0.04938 ++ {0.0} {} 0.0 32.3529 0 {} 0 60 {8.HN} 8.04893 0.02711 0.05994 ++ {0.0} {} {8.HA} 4.67897 0.04206 0.09023 ++ {0.0} {} 0.0 158.5007 0 {} 0 61 {9.HN} 8.19880 0.02785 0.06515 ++ {0.0} {} {8.HA} 4.67881 0.04269 0.09489 ++ {0.0} {} 0.0 327.3867 0 {} 0 62 {} 8.24700 0.02785 0.04886 ++ {0.0} {} {} 4.69113 0.04269 0.08033 ++ {0.0} {} 0.0 327.3867 -1 {} 0 63 {8.HN} 8.05005 0.03810 0.04724 ++ {0.0} {} {5.HA} 4.23586 0.03716 0.04616 ++ {0.0} {} 0.0 124.0770 0 {} 0 64 {8.HN} 8.05008 0.03856 0.03998 ++ {0.0} {} {6.HA} 4.13438 0.03815 0.04030 ++ {0.0} {} 0.0 40.2062 0 {} 0 65 {8.HN} 8.05052 0.03173 0.05192 ++ {0.0} {} {7.HA} 4.03715 0.06420 0.09113 ++ {0.0} {} 0.0 354.1248 0 {} 0 66 {8.HB2} 3.27481 0.03467 0.06747 ++ {0.0} {} {8.HA} 4.67910 0.03921 0.07970 ++ {0.0} {} 0.0 221.3725 0 {} 0 67 {10.HD1} 3.19896 0.05124 0.06877 ++ {0.0} {} {8.HA} 4.68725 0.04396 0.08811 ++ {0.0} {} 0.0 161.6234 0 {} 0 68 {8.HB1} 3.21703 0.05124 0.07334 ++ {0.0} {} {8.HA} 4.68524 0.04396 0.10249 ++ {0.0} {} 0.0 161.6234 0 {} 0 69 {9.HG2} 2.36218 0.02317 0.01938 ++ {0.0} {} {8.HA} 4.67914 0.03498 0.02869 ++ {0.0} {} 0.0 16.4662 0 {} 0 70 {9.HG1} 2.13865 0.00981 0.01401 ++ {0.0} {} {8.HA} 4.68334 0.04556 0.02060 ++ {0.0} {} 0.0 12.5503 0 {} 0 71 {7.HG11} 0.85110 0.03102 0.04558 ++ {0.0} {} {8.HA} 4.67442 0.02615 0.04153 ++ {0.0} {} 0.0 47.1764 0 {} 0 72 {8.HB2} 3.27644 0.01616 0.02309 ++ {0.0} {} {7.HG11} 0.85338 0.03996 0.01533 ++ {0.0} {} 0.0 22.0965 0 {} 0 73 {8.HN} 8.05035 0.03287 0.05224 ++ {0.0} {} {8.HB1} 3.21761 0.08214 0.11734 ++ {0.0} {} 0.0 127.7816 0 {} 0 74 {8.HN} 8.05017 0.03222 0.04934 ++ {0.0} {} {8.HB2} 3.28857 0.08214 0.11734 ++ {0.0} {} 0.0 103.0677 0 {} 0 75 {9.HG2} 2.36753 0.02670 0.03814 ++ {0.0} {} {10.HD1} 3.20441 0.04690 0.02849 ++ {0.0} {} 0.0 17.4375 0 {} 0 76 {7.HG11} 0.93380 0.01382 0.02968 ++ {0.0} {} {8.HB1} 3.19852 0.02089 0.03109 ++ {0.0} {} 0.0 26.6414 0 {} 0 77 {7.HG11} 0.88097 0.02581 0.04018 ++ {0.0} {} {8.HB1} 3.20977 0.05955 0.05701 ++ {0.0} {} 0.0 68.7766 0 {} 0 78 {7.HG11} 0.85188 0.02581 0.04851 ++ {0.0} {} {8.HB1} 3.20249 0.05955 0.07670 ++ {0.0} {} 0.0 68.7766 0 {} 0 79 {3.HN} 8.32456 0.02949 0.05872 ++ {0.0} {} {3.HA} 4.34020 0.02605 0.06528 ++ {0.0} {} 0.0 179.3635 0 {} 0 80 {3.HN} 8.32160 0.02756 0.04706 ++ {0.0} {} {3.HB1} 3.87631 0.06674 0.11712 ++ {0.0} {} 0.0 172.3767 0 {} 0 81 {3.HN} 8.32467 0.01416 0.02244 ++ {0.0} {} {2.HD2} 3.20086 0.03908 0.03731 ++ {0.0} {} 0.0 28.4163 0 {} 0 82 {3.HN} 8.32349 0.02650 0.04010 ++ {0.0} {} {2.HG2} 1.71727 0.04467 0.07885 ++ {0.0} {} 0.0 49.0768 0 {} 0 83 {3.HN} 8.32441 0.02640 0.03692 ++ {0.0} {} {2.HB2} 1.88020 0.04928 0.09328 ++ {0.0} {} 0.0 66.2945 0 {} 0 84 {3.HN} 8.32390 0.02733 0.04024 ++ {0.0} {} {2.HB2} 1.93448 0.04928 0.08318 ++ {0.0} {} 0.0 63.1992 0 {} 0 85 {6.HN} 7.69888 0.02866 0.02370 ++ {0.0} {} {3.HA} 4.34229 0.04624 0.03407 ++ {0.0} {} 0.0 37.5453 -1 {} 0 86 {3.HB1} 3.86409 0.03864 0.10498 ++ {0.0} {} {3.HA} 4.33928 0.07280 0.08706 ++ {0.0} {} 0.0 161.6921 0 {} 0 87 {} 1.67561 0.06181 0.07632 ++ {0.0} {} {} 4.34201 0.04928 0.07041 ++ {0.0} {} 0.0 55.8049 -1 {} 0 88 {3.HB1} 3.86250 0.03149 0.07759 ++ {0.0} {} {3.HN} 8.33467 0.01999 0.07011 ++ {0.0} {} 0.0 55.6336 0 {} 0 89 {3.HA} 4.33495 0.01120 0.01600 ++ {0.0} {} {3.HN} 8.34748 0.03990 0.02123 ++ {0.0} {} 0.0 16.5423 0 {} 0 90 {6.HN} 7.69501 0.02866 0.03709 ++ {0.0} {} {3.HA} 4.33866 0.04624 0.06218 ++ {0.0} {} 0.0 37.5453 0 {} 0 91 {6.HN} 7.69917 0.03302 0.06905 ++ {0.0} {} {5.HA} 4.23330 0.04236 0.09306 ++ {0.0} {} 0.0 184.0871 0 {} 0 92 {6.HN} 7.69847 0.03404 0.06478 ++ {0.0} {} {6.HA} 4.13799 0.04075 0.07904 ++ {0.0} {} 0.0 102.9675 0 {} 0 93 {6.HN} 7.69730 0.03208 0.07513 ++ {0.0} {} {6.HB} 1.91256 0.05342 0.09511 ++ {0.0} {} 0.0 167.5237 0 {} 0 94 {6.HN} 7.69687 0.02015 0.04706 ++ {0.0} {} {5.HB2} 1.71844 0.06594 0.08395 ++ {0.0} {} 0.0 44.9969 0 {} 0 95 {6.HN} 7.69466 0.03460 0.04127 ++ {0.0} {} {5.HG} 1.58055 0.05265 0.07048 ++ {0.0} {} 0.0 46.3707 0 {} 0 96 {6.HN} 7.69845 0.03103 0.05243 ++ {0.0} {} {6.HG11} 1.48365 0.04523 0.08035 ++ {0.0} {} 0.0 71.8337 0 {} 0 97 {6.HN} 7.69808 0.03511 0.05285 ++ {0.0} {} {6.HG12} 1.17792 0.03839 0.08188 ++ {0.0} {} 0.0 58.4890 0 {} 0 98 {6.HN} 7.70067 0.03231 0.06478 ++ {0.0} {} {6.HD11} 0.86762 0.06272 0.09307 ++ {0.0} {} 0.0 142.1746 0 {} 0 99 {6.HB} 1.90328 0.04557 0.08186 ++ {0.0} {} {6.HA} 4.14095 0.04256 0.08541 ++ {0.0} {} 0.0 110.4523 0 {} 0 100 {6.HG11} 1.47315 0.06284 0.08186 ++ {0.0} {} {6.HA} 4.13869 0.04053 0.06119 ++ {0.0} {} 0.0 46.1917 0 {} 0 101 {6.HG12} 1.16448 0.02457 0.05196 ++ {0.0} {} {6.HA} 4.13548 0.03249 0.05482 ++ {0.0} {} 0.0 58.7768 0 {} 0 102 {6.HD11} 0.85222 0.02648 0.06588 ++ {0.0} {} {6.HA} 4.13897 0.04173 0.09224 ++ {0.0} {} 0.0 434.1649 0 {} 0 103 {6.HD11} 0.89307 0.01848 0.04272 ++ {0.0} {} {6.HA} 4.13929 0.05788 0.09328 ++ {0.0} {} 0.0 71.9530 0 {} 0 104 {5.HA} 4.22394 0.02002 0.02860 ++ {0.0} {} {6.HN} 7.70624 0.04130 0.03281 ++ {0.0} {} 0.0 25.1757 0 {} 0 105 {6.HB} 1.90291 0.05590 0.08899 ++ {0.0} {} {6.HN} 7.71061 0.04898 0.08031 ++ {0.0} {} 0.0 76.1459 0 {} 0 106 {5.HB2} 1.72668 0.02016 0.04342 ++ {0.0} {} {6.HN} 7.71456 0.03969 0.05227 ++ {0.0} {} 0.0 25.8570 0 {} 0 107 {5.HG} 1.57702 0.04348 0.05447 ++ {0.0} {} {6.HN} 7.71206 0.04657 0.05600 ++ {0.0} {} 0.0 30.6789 0 {} 0 108 {6.HG11} 1.47258 0.05004 0.06478 ++ {0.0} {} {7.HN} 7.70957 0.05220 0.05737 ++ {0.0} {} 0.0 35.5786 0 {} 0 109 {6.HD11} 0.85959 0.02257 0.05766 ++ {0.0} {} {6.HN} 7.71209 0.02148 0.08540 ++ {0.0} {} 0.0 78.9666 0 {} 0 110 {6.HD11} 0.85402 0.03087 0.06194 ++ {0.0} {} {6.HB} 1.90976 0.05168 0.12620 ++ {0.0} {} 0.0 707.3000 0 {} 0 111 {6.HD11} 0.85309 0.00616 0.04769 ++ {0.0} {} {6.HG11} 1.47379 0.04131 0.08924 ++ {0.0} {} 0.0 202.5688 0 {} 0 112 {6.HD11} 0.85291 0.01187 0.04912 ++ {0.0} {} {6.HG12} 1.17436 0.02155 0.09688 ++ {0.0} {} 0.0 272.8307 0 {} 0 113 {6.HG12} 1.16619 0.03291 0.03258 ++ {0.0} {} {6.HB} 1.90468 0.03299 0.04457 ++ {0.0} {} 0.0 36.7027 0 {} 0 114 {6.HG12} 1.17093 0.01027 0.07616 ++ {0.0} {} {6.HD11} 0.85687 0.05385 0.08541 ++ {0.0} {} 0.0 402.8658 0 {} 0 115 {6.HG11} 1.43091 0.01804 0.07622 ++ {0.0} {} {6.HD11} 0.85900 0.02944 0.06831 ++ {0.0} {} 0.0 74.1279 0 {} 0 116 {6.HB} 1.90013 0.05137 0.08756 ++ {0.0} {} {6.HD11} 0.86593 0.04636 0.11728 ++ {0.0} {} 0.0 430.9042 0 {} 0 117 {6.HA} 4.13046 0.01781 0.02968 ++ {0.0} {} {6.HD11} 0.86032 0.04039 0.05701 ++ {0.0} {} 0.0 66.6073 0 {} 0 118 {6.HA} 4.12645 0.01092 0.01560 ++ {0.0} {} {6.HG12} 1.16336 0.03685 0.03824 ++ {0.0} {} 0.0 21.5247 0 {} 0 119 {6.HA} 4.12894 0.02224 0.02824 ++ {0.0} {} {6.HG11} 1.48374 0.04408 0.04664 ++ {0.0} {} 0.0 28.1124 0 {} 0 120 {6.HA} 4.12830 0.02519 0.04561 ++ {0.0} {} {6.HB} 1.90950 0.05264 0.08706 ++ {0.0} {} 0.0 76.8788 0 {} 0 121 {6.HB} 1.89363 0.00386 0.06478 ++ {0.0} {} {6.HG12} 1.17239 0.02504 0.05608 ++ {0.0} {} 0.0 27.2462 0 {} 0 122 {6.HB} 1.90387 0.00616 0.06051 ++ {0.0} {} {6.HG11} 1.47980 0.05061 0.08031 ++ {0.0} {} 0.0 51.8331 0 {} 0 123 {6.HG12} 1.15614 0.02670 0.09040 ++ {0.0} {} {6.HG11} 1.46980 0.04500 0.10326 ++ {0.0} {} 0.0 267.6209 0 {} 0 124 {7.HN} 7.78173 0.03633 0.06565 ++ {0.0} {} {7.HB} 2.07103 0.04328 0.09291 ++ {0.0} {} 0.0 128.9427 0 {} 0 125 {7.HN} 7.78151 0.04084 0.06299 ++ {0.0} {} {6.HB} 1.91104 0.05373 0.08914 ++ {0.0} {} 0.0 88.1066 0 {} 0 126 {7.HN} 7.77911 0.01177 0.02349 ++ {0.0} {} {6.HG11} 1.48361 0.04424 0.03442 ++ {0.0} {} 0.0 22.8496 0 {} 0 127 {7.HN} 7.78156 0.01185 0.01693 ++ {0.0} {} {6.HG12} 1.17996 0.01535 0.02193 ++ {0.0} {} 0.0 18.8073 0 {} 0 128 {7.HN} 7.78523 0.03776 0.08001 ++ {0.0} {} {7.HG21} 0.87687 0.10962 0.12232 ++ {0.0} {} 0.0 221.0286 0 {} 0 129 {7.HB} 2.06231 0.04686 0.08992 ++ {0.0} {} {7.HA} 4.04063 0.06399 0.08916 ++ {0.0} {} 0.0 128.0401 0 {} 0 130 {7.HG21} 0.89171 0.02760 0.05339 ++ {0.0} {} {7.HA} 4.04366 0.05673 0.09051 ++ {0.0} {} 0.0 237.3065 0 {} 0 131 {7.HB} 2.06433 0.05055 0.08154 ++ {0.0} {} {7.HN} 7.79444 0.02260 0.07709 ++ {0.0} {} 0.0 65.9511 0 {} 0 132 {7.HG21} 0.89314 0.03357 0.04893 ++ {0.0} {} {7.HN} 7.79580 0.02450 0.09391 ++ {0.0} {} 0.0 166.6445 0 {} 0 133 {7.HG21} 0.85168 0.03274 0.06319 ++ {0.0} {} {7.HN} 7.79593 0.02978 0.09502 ++ {0.0} {} 0.0 202.7073 0 {} 0 134 {7.HG21} 0.89507 0.02094 0.04561 ++ {0.0} {} {7.HB} 2.06645 0.04845 0.11297 ++ {0.0} {} 0.0 513.1485 0 {} 0 135 {7.HG21} 0.84923 0.02015 0.04949 ++ {0.0} {} {7.HB} 2.06154 0.04716 0.11968 ++ {0.0} {} 0.0 459.0005 0 {} 0 136 {6.HA} 4.12700 0.06955 0.05482 ++ {0.0} {} {7.HN} 7.79513 0.06218 0.08413 ++ {0.0} {} 0.0 76.8586 0 {} 0 137 {7.HN} 7.78394 0.03598 0.08338 ++ {0.0} {} {6.HA} 4.13881 0.04165 0.09014 ++ {0.0} {} 0.0 312.4126 0 {} 0 138 {7.HN} 7.77951 0.03669 0.06029 ++ {0.0} {} {7.HA} 4.03404 0.02734 0.06767 ++ {0.0} {} 0.0 93.5886 0 {} 0 139 {7.HN} 7.78116 0.01808 0.03488 ++ {0.0} {} {5.HA} 4.21950 0.03010 0.06884 ++ {0.0} {} 0.0 42.4250 0 {} 0 140 {9.HN} 8.19661 0.03730 0.05574 ++ {0.0} {} {9.HA} 4.35045 0.04103 0.08603 ++ {0.0} {} 0.0 217.5227 0 {} 0 141 {9.HN} 8.19882 0.03010 0.04706 ++ {0.0} {} {8.HB2} 3.28858 0.05734 0.09328 ++ {0.0} {} 0.0 71.9964 0 {} 0 142 {9.HN} 8.19817 0.03062 0.05285 ++ {0.0} {} {8.HB2} 3.21781 0.04928 0.09017 ++ {0.0} {} 0.0 75.3300 0 {} 0 143 {9.HN} 8.19520 0.02866 0.04706 ++ {0.0} {} {9.HG2} 2.36843 0.03042 0.07255 ++ {0.0} {} 0.0 85.2418 0 {} 0 144 {9.HN} 8.19681 0.02963 0.05285 ++ {0.0} {} {9.HG1} 2.13595 0.03954 0.09535 ++ {0.0} {} 0.0 82.3837 0 {} 0 145 {9.HN} 8.19787 0.02890 0.05624 ++ {0.0} {} {9.HB1} 1.99214 0.05548 0.11728 ++ {0.0} {} 0.0 129.2282 0 {} 0 146 {9.HG2} 2.35822 0.03791 0.05766 ++ {0.0} {} {9.HA} 4.34774 0.04498 0.08924 ++ {0.0} {} 0.0 124.5237 0 {} 0 147 {9.HG1} 2.12164 0.07039 0.11783 ++ {0.0} {} {9.HA} 4.34904 0.04623 0.09017 ++ {0.0} {} 0.0 249.4162 0 {} 0 148 {9.HB1} 2.00454 0.08896 0.15548 ++ {0.0} {} {9.HA} 4.34855 0.04974 0.08171 ++ {0.0} {} 0.0 160.3102 0 {} 0 149 {9.HG2} 2.35249 0.02465 0.06156 ++ {0.0} {} {9.HG1} 2.13687 0.04881 0.11512 ++ {0.0} {} 0.0 510.4404 0 {} 0 150 {9.HG2} 2.35694 0.02247 0.06620 ++ {0.0} {} {9.HB2} 1.99198 0.04818 0.12365 ++ {0.0} {} 0.0 235.8776 0 {} 0 151 {9.HG2} 2.35790 0.01129 0.03772 ++ {0.0} {} {7.HG11} 0.85848 0.03643 0.04589 ++ {0.0} {} 0.0 31.7819 0 {} 0 152 {9.HB2} 1.98043 0.02698 0.06878 ++ {0.0} {} {9.HG2} 2.35521 0.03645 0.07048 ++ {0.0} {} 0.0 143.9573 0 {} 0 153 {9.HB1} 1.99927 0.05323 0.11620 ++ {0.0} {} {9.HG1} 2.13459 0.04045 0.12971 ++ {0.0} {} 0.0 646.6723 0 {} 0 154 {9.HG1} 2.12342 0.04267 0.10749 ++ {0.0} {} {9.HB1} 2.00207 0.09279 0.14023 ++ {0.0} {} 0.0 847.3242 0 {} 0 155 {9.HG1} 2.12879 0.05407 0.08044 ++ {0.0} {} {9.HG2} 2.35795 0.03023 0.09433 ++ {0.0} {} 0.0 342.4834 0 {} 0 156 {9.HB1} 1.98739 0.06723 0.08942 ++ {0.0} {} {9.HN} 8.21318 0.03824 0.07017 ++ {0.0} {} 0.0 64.0517 0 {} 0 157 {9.HG1} 2.12537 0.04594 0.07821 ++ {0.0} {} {9.HN} 8.21351 0.04475 0.07441 ++ {0.0} {} 0.0 68.0972 0 {} 0 158 {9.HG2} 2.35841 0.02879 0.05318 ++ {0.0} {} {9.HN} 8.21374 0.03432 0.07823 ++ {0.0} {} 0.0 72.4446 0 {} 0 159 {10.HD1} 3.21462 0.04216 0.05575 ++ {0.0} {} {9.HN} 8.21229 0.06614 0.06841 ++ {0.0} {} 0.0 48.7851 0 {} 0 160 {8.HB2} 3.27381 0.02729 0.04507 ++ {0.0} {} {9.HN} 8.20989 0.04559 0.07491 ++ {0.0} {} 0.0 66.2563 0 {} 0 161 {7.HA} 4.02338 0.04561 0.03535 ++ {0.0} {} {9.HN} 8.19609 0.08214 0.03670 ++ {0.0} {} 0.0 33.9271 0 {} 0 162 {9.HA} 4.34061 0.04762 0.04272 ++ {0.0} {} {9.HN} 8.20337 0.04928 0.06737 ++ {0.0} {} 0.0 33.0656 0 {} 0 163 {9.HG2} 2.35881 0.03091 0.03268 ++ {0.0} {} {9.HE21} 7.50485 0.03543 0.03818 ++ {0.0} {} 0.0 26.3248 0 {} 0 164 {9.HG2} 2.36409 0.01973 0.02819 ++ {0.0} {} {9.HE22} 6.79182 0.03241 0.02889 ++ {0.0} {} 0.0 14.0193 0 {} 0 165 {9.HN} 8.19178 0.02037 0.03061 ++ {0.0} {} {7.HA} 4.03544 0.03082 0.03569 ++ {0.0} {} 0.0 35.8646 0 {} 0 166 {5.HN} 8.03328 0.03810 0.06009 ++ {0.0} {} {5.HA} 4.23278 0.03716 0.06944 ++ {0.0} {} 0.0 124.0770 0 {} 0 167 {5.HN} 8.03336 0.03527 0.07190 ++ {0.0} {} {5.HB1} 1.70944 0.05587 0.12748 ++ {0.0} {} 0.0 121.1048 0 {} 0 168 {4.HN} 8.03316 0.02455 0.05720 ++ {0.0} {} {5.HG} 1.58669 0.05760 0.09432 ++ {0.0} {} 0.0 86.9493 0 {} 0 169 {5.HN} 8.03549 0.03527 0.06154 ++ {0.0} {} {5.HB1} 1.67832 0.05587 0.10883 ++ {0.0} {} 0.0 121.1048 0 {} 0 170 {5.HA} 4.23650 0.01485 0.01619 ++ {0.0} {} {5.HB1} 1.73962 0.06070 0.02487 ++ {0.0} {} 0.0 20.3948 0 {} 0 171 {5.HA} 4.23230 0.01386 0.01981 ++ {0.0} {} {5.HG} 1.56420 0.03977 0.03249 ++ {0.0} {} 0.0 20.5255 0 {} 0 172 {} 3.21110 0.03078 0.02534 ++ {0.0} {} {} 1.55676 0.04928 0.04249 ++ {0.0} {} 0.0 23.5595 -1 {} 0 173 {5.HD11} 0.93943 0.01976 0.05053 ++ {0.0} {} {5.HB2} 1.69223 0.05973 0.14532 ++ {0.0} {} 0.0 121.7727 0 {} 0 174 {5.HD21} 0.88548 0.01848 0.05369 ++ {0.0} {} {5.HB2} 1.68804 0.05366 0.11036 ++ {0.0} {} 0.0 95.0581 0 {} 0 175 {5.HD11} 0.93865 0.02425 0.04627 ++ {0.0} {} {5.HA} 4.23285 0.03792 0.07776 ++ {0.0} {} 0.0 98.6646 0 {} 0 176 {5.HG} 1.57462 0.05241 0.08616 ++ {0.0} {} {5.HA} 4.23373 0.04443 0.08395 ++ {0.0} {} 0.0 123.5831 0 {} 0 177 {5.HB1} 1.70345 0.04108 0.07823 ++ {0.0} {} {5.HA} 4.23411 0.04763 0.07899 ++ {0.0} {} 0.0 112.5491 0 {} 0 178 {5.HB2} 1.66050 0.01027 0.06052 ++ {0.0} {} {5.HD21} 0.87893 0.06316 0.09254 ++ {0.0} {} 0.0 74.2563 0 {} 0 179 {4.HA} 4.33065 0.03854 0.05140 ++ {0.0} {} {4.HN} 8.05439 0.04066 0.06470 ++ {0.0} {} 0.0 61.3693 0 {} 0 180 {4.HN} 8.04309 0.03496 0.08840 ++ {0.0} {} {4.HA} 4.34068 0.06975 0.12350 ++ {0.0} {} 0.0 606.5390 0 {} 0 181 {4.HN} 8.04619 0.02920 0.04492 ++ {0.0} {} {3.HB2} 3.87510 0.04619 0.07716 ++ {0.0} {} 0.0 89.8613 0 {} 0 182 {3.HB2} 3.86232 0.04557 0.06036 ++ {0.0} {} {4.HN} 8.05575 0.04215 0.06163 ++ {0.0} {} 0.0 55.7731 0 {} 0 183 {4.HN} 8.04495 0.03080 0.05262 ++ {0.0} {} {4.HG1} 2.42856 0.03689 0.08450 ++ {0.0} {} 0.0 145.7717 0 {} 0 184 {4.HG1} 2.42318 0.03153 0.05400 ++ {0.0} {} {4.HN} 8.05554 0.05257 0.08513 ++ {0.0} {} 0.0 130.6443 0 {} 0 185 {5.HN} 8.04597 0.03004 0.06008 ++ {0.0} {} {4.HB2} 2.04025 0.08952 0.11734 ++ {0.0} {} 0.0 167.2461 0 {} 0 186 {4.HB2} 2.02879 0.06475 0.10831 ++ {0.0} {} {4.HN} 8.05616 0.04963 0.07937 ++ {0.0} {} 0.0 105.5054 0 {} 0 187 {4.HA} 4.33793 0.02864 0.03455 ++ {0.0} {} {4.HB1} 2.13595 0.05118 0.06593 ++ {0.0} {} 0.0 48.0646 0 {} 0 188 {} 4.34193 0.02451 0.02527 ++ {0.0} {} {} 2.00482 0.06981 0.07217 ++ {0.0} {} 0.0 36.7609 0 {} 0 189 {4.HB2} 2.02647 0.05182 0.08438 ++ {0.0} {} {4.HG2} 2.42678 0.04047 0.09047 ++ {0.0} {} 0.0 140.9159 0 {} 0 190 {4.HG2} 2.42413 0.02902 0.05747 ++ {0.0} {} {4.HB2} 2.03184 0.05386 0.11389 ++ {0.0} {} 0.0 201.5155 0 {} 0 191 {4.HN} 8.04370 0.03732 0.05676 ++ {0.0} {} {4.HB1} 2.13201 0.04470 0.08347 ++ {0.0} {} 0.0 111.6476 0 {} 0 192 {4.HB1} 2.12273 0.05955 0.08507 ++ {0.0} {} {4.HN} 8.05508 0.05358 0.07895 ++ {0.0} {} 0.0 93.2413 0 {} 0 193 {9.HE21} 7.49387 0.02009 0.02897 ++ {0.0} {} {9.HG2} 2.36832 0.03318 0.07119 ++ {0.0} {} 0.0 61.1430 0 {} 0 194 {8.HD1} 7.36411 0.01691 0.02731 ++ {0.0} {} {8.HA} 4.67591 0.05273 0.08267 ++ {0.0} {} 0.0 110.5639 0 {} 0 195 {8.HB2} 3.28076 0.03376 0.06161 ++ {0.0} {} {8.HD2} 7.37474 0.03310 0.04712 ++ {0.0} {} 0.0 60.2330 0 {} 0 196 {8.HB2} 3.21328 0.00616 0.06121 ++ {0.0} {} {8.HD2} 7.37454 0.03634 0.05620 ++ {0.0} {} 0.0 42.5534 0 {} 0 197 {8.HD2} 7.36362 0.01625 0.03293 ++ {0.0} {} {8.HB2} 3.21106 0.04928 0.10367 ++ {0.0} {} 0.0 150.6597 0 {} 0 198 {8.HD2} 7.36462 0.01797 0.02948 ++ {0.0} {} {8.HB2} 3.29834 0.05707 0.11659 ++ {0.0} {} 0.0 124.2471 0 {} 0 199 {7.HG21} 0.84774 0.02622 0.05574 ++ {0.0} {} {7.HA} 4.03720 0.06770 0.09901 ++ {0.0} {} 0.0 326.1954 0 {} 0 200 {7.HA} 4.02728 0.04433 0.06930 ++ {0.0} {} {7.HG21} 0.87844 0.03272 0.12395 ++ {0.0} {} 0.0 144.7483 0 {} 0 201 {7.HA} 4.02264 0.03624 0.05246 ++ {0.0} {} {7.HB} 2.07259 0.05683 0.09047 ++ {0.0} {} 0.0 108.7214 0 {} 0 202 {1.HB2} 4.04487 0.02090 0.03874 ++ {0.0} {} {1.HA} 4.27831 0.04609 0.09985 ++ {0.0} {} 0.0 215.1334 0 {} 0 203 {1.HA} 4.27588 0.01659 0.02586 ++ {0.0} {} {1.HB2} 4.06233 0.03150 0.07351 ++ {0.0} {} 0.0 151.2271 0 {} 0 204 {4.HA} 4.33472 0.02012 0.02874 ++ {0.0} {} {4.HG1} 2.42829 0.06778 0.06586 ++ {0.0} {} 0.0 16.8802 0 {} 0 205 {4.HG1} 2.42305 0.03119 0.07443 ++ {0.0} {} {4.HA} 4.34374 0.06394 0.10618 ++ {0.0} {} 0.0 168.0743 0 {} 0 206 {10.HA} 4.27888 0.03466 0.04346 ++ {0.0} {} {10.HB2} 1.93483 0.05413 0.07416 ++ {0.0} {} 0.0 24.1819 0 {} 0 207 {10.HA} 4.29037 0.02500 0.03091 ++ {0.0} {} {10.HB1} 1.80043 0.04115 0.05800 ++ {0.0} {} 0.0 20.5113 0 {} 0 208 {4.HB1} 2.13092 0.04811 0.08156 ++ {0.0} {} {4.HG1} 2.43476 0.04928 0.07041 ++ {0.0} {} 0.0 259.8953 0 {} 0 209 {10.HA} 4.27026 0.02771 0.04821 ++ {0.0} {} {10.HD1} 3.20835 0.03486 0.04250 ++ {0.0} {} 0.0 11.3440 0 {} 0 210 {5.HG} 1.57649 0.03972 0.06794 ++ {0.0} {} {5.HN} 8.05041 0.03347 0.10280 ++ {0.0} {} 0.0 82.3600 0 {} 0 211 {5.HB1} 1.70322 0.01022 0.12281 ++ {0.0} {} {5.HN} 8.04421 0.00894 0.11007 ++ {0.0} {} 0.0 -9.2358 0 {} 0 212 {4.HN} 8.04464 0.02704 0.05213 ++ {0.0} {} {3.HN} 8.33307 0.07583 0.11734 ++ {0.0} {} 0.0 163.7897 0 {} 0 213 {3.HN} 8.32212 0.02692 0.07188 ++ {0.0} {} {4.HN} 8.05664 0.04347 0.08156 ++ {0.0} {} 0.0 145.9118 0 {} 0 214 {8.HN} 8.04991 0.04030 0.07860 ++ {0.0} {} {7.HN} 7.78859 0.03330 0.10171 ++ {0.0} {} 0.0 107.4410 0 {} 0 215 {7.HN} 7.78084 0.03256 0.06367 ++ {0.0} {} {8.HN} 8.06823 0.03923 0.11871 ++ {0.0} {} 0.0 118.9360 0 {} 0 216 {8.HN} 8.04589 0.00616 0.05280 ++ {0.0} {} {7.HN} 7.78862 0.02299 0.06457 ++ {0.0} {} 0.0 76.9806 -1 {} 0 217 {6.HN} 7.69816 0.03321 0.05997 ++ {0.0} {} {5.HN} 8.05054 0.05148 0.10440 ++ {0.0} {} 0.0 95.7985 0 {} 0 218 {3.HN} 8.32266 0.01981 0.03665 ++ {0.0} {} {2.HN} 8.68971 0.05328 0.11734 ++ {0.0} {} 0.0 79.0260 0 {} 0 219 {2.HN} 8.67781 0.01835 0.02673 ++ {0.0} {} {3.HN} 8.33368 0.03063 0.08545 ++ {0.0} {} 0.0 88.5551 0 {} 0 220 {8.HN} 8.04484 0.02888 0.06083 ++ {0.0} {} {9.HN} 8.19392 0.08214 0.11734 ++ {0.0} {} 0.0 172.9590 0 {} 0 221 {9.HN} 8.19297 0.03859 0.06054 ++ {0.0} {} {8.HN} 8.05668 0.02990 0.05335 ++ {0.0} {} 0.0 69.6557 0 {} 0 222 {10.HN} 8.09345 0.02670 0.05021 ++ {0.0} {} {7.HA} 4.04827 0.03853 0.09377 ++ {0.0} {} 0.0 103.7670 0 {} 0 223 {7.HA} 4.02467 0.03247 0.06891 ++ {0.0} {} {8.HN} 8.05974 0.03998 0.08706 ++ {0.0} {} 0.0 168.4731 0 {} 0 224 {5.HN} 8.04506 0.03803 0.08203 ++ {0.0} {} {5.HD21} 0.86526 0.07628 0.10671 ++ {0.0} {} 0.0 173.8790 0 {} 0 225 {} 8.07016 0.03803 0.07450 ++ {0.0} {} {} 1.13242 0.07628 0.13461 ++ {0.0} {} 0.0 173.8790 -1 {} 0 226 {} 8.15175 0.03803 0.09094 ++ {0.0} {} {} 0.55427 0.07628 0.13461 ++ {0.0} {} 0.0 173.8790 -1 {} 0 227 {} 8.35385 0.03803 0.09094 ++ {0.0} {} {} 0.57932 0.07628 0.13461 ++ {0.0} {} 0.0 173.8790 -1 {} 0 228 {6.HA} 4.12825 0.03847 0.05898 ++ {0.0} {} {6.HN} 7.70692 0.04063 0.06973 ++ {0.0} {} 0.0 36.0939 0 {} 0 229 {5.HA} 4.22797 0.03365 0.04914 ++ {0.0} {} {5.HN} 8.04658 0.04888 0.07454 ++ {0.0} {} 0.0 23.5098 0 {} 0 230 {10.HA} 4.28100 0.03080 0.04400 ++ {0.0} {} {10.HN} 8.15429 0.04155 0.05546 ++ {0.0} {} 0.0 19.9713 0 {} 0 231 {9.HG1} 2.12586 0.05863 0.09482 ++ {0.0} {} {10.HN} 8.14990 0.08166 0.09140 ++ {0.0} {} 0.0 66.5548 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 2 . 6009.615 Hz . . . 2350.94 . . 30443 2 2 . . H 1 H 1 . 6009.615 Hz . . . 2350.94 . . 30443 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 30443 _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 13C hsqc200.nv 8064.51611328 10060.3623047 500.131988525 125.763000488 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 {S3.HB1} 3.87952 0.03415 0.03973 ++ {0.0} {} {S3.CB} 63.58861 0.43386 0.56415 ++ {0.0} {} 0.0 73.8721 0 {} 0 1 {E4.HA} 4.33881 0.03415 0.03973 ++ {0.0} {} {E4.CA} 59.29345 0.43386 0.56415 ++ {0.0} {} 0.0 73.8721 0 {} 0 2 {S1.HB} 4.06365 0.02440 0.05118 ++ {0.0} {} {S1.CB} 63.22471 0.30231 0.51916 ++ {0.0} {} 0.0 -182.8450 0 {} 0 3 {V7.HB} 4.04050 0.03580 0.05469 ++ {0.0} {} {V7.CB} 62.62954 0.30693 0.53174 ++ {0.0} {} 0.0 89.9158 0 {} 0 4 {I6.HA} 4.14404 0.04284 0.05183 ++ {0.0} {} {I6.CA} 61.35011 0.35174 0.39746 ++ {0.0} {} 0.0 59.4114 0 {} 0 5 {R2.HA} 4.43020 0.03831 0.05620 ++ {0.0} {} {R2.CA} 56.80211 0.48164 0.84559 ++ {0.0} {} 0.0 92.0149 0 {} 0 6 {Q9.HA} 4.35014 0.04404 0.09842 ++ {0.0} {} {Q9.CA} 56.17418 0.46912 0.95395 ++ {0.0} {} 0.0 165.2150 0 {} 0 7 {S1.HA} 4.28574 0.05221 0.05919 ++ {0.0} {} {S1.CA} 57.38478 0.40469 0.71709 ++ {0.0} {} 0.0 119.2200 0 {} 0 8 {L5.HA} 4.23462 0.02480 0.04320 ++ {0.0} {} {L5.CA} 56.36482 0.37676 0.55074 ++ {0.0} {} 0.0 71.5217 0 {} 0 9 {R10.HA} 4.28595 0.02235 0.05245 ++ {0.0} {} {R10.CA} 56.38648 0.50013 0.67090 ++ {0.0} {} 0.0 136.1500 0 {} 0 10 {H8.HB} 3.20878 0.03687 0.07900 ++ {0.0} {} {H8.CB} 43.58481 0.38432 0.85884 ++ {0.0} {} 0.0 -288.2700 0 {} 0 11 {} 3.28851 0.01929 0.06665 ++ {0.0} {} {} 28.99630 0.39381 0.60436 ++ {0.0} {} 0.0 -49.4555 0 {} 0 12 {} 3.22122 0.02480 0.04979 ++ {0.0} {} {} 28.92751 0.44682 0.52260 ++ {0.0} {} 0.0 -51.0025 0 {} 0 13 {E4.HG} 2.43670 0.04006 0.05532 ++ {0.0} {} {E4.CG} 33.41747 0.37360 0.57159 ++ {0.0} {} 0.0 -90.1053 0 {} 0 14 {Q9.HG} 2.37266 0.03756 0.06536 ++ {0.0} {} {Q9.CG} 33.92014 0.42835 0.91585 ++ {0.0} {} 0.0 -152.2520 0 {} 0 15 {} 2.20819 0.01075 0.01231 ++ {0.0} {} {} 33.00411 0.47451 0.58101 ++ {0.0} {} 0.0 54.6083 0 {} 0 16 {I6.HB} 1.91254 0.00827 0.01181 ++ {0.0} {} {I6.CB} 38.73230 0.37123 0.47471 ++ {0.0} {} 0.0 58.7206 0 {} 0 17 {Q9.HG} 2.13856 0.04273 0.05795 ++ {0.0} {} {Q9.CG} 29.79502 0.41877 0.68579 ++ {0.0} {} 0.0 -47.0320 0 {} 0 18 {E4.HB} 2.14998 0.04585 0.04460 ++ {0.0} {} {E4.CB} 28.65729 0.43829 0.41724 ++ {0.0} {} 0.0 -40.4108 0 {} 0 19 {V7.HB} 2.07831 0.05414 0.06181 ++ {0.0} {} {V7.CB} 32.26889 0.33338 0.73590 ++ {0.0} {} 0.0 69.4579 0 {} 0 20 {Q9.HB} 1.99657 0.01929 0.06157 ++ {0.0} {} {Q9.CB} 29.76810 0.39647 0.63591 ++ {0.0} {} 0.0 -42.7179 0 {} 0 21 {R10.HB} 1.93455 0.01378 0.08050 ++ {0.0} {} {R10.CB} 30.80623 0.47480 0.62362 ++ {0.0} {} 0.0 -61.6857 0 {} 0 22 {R10.HG} 1.80264 0.00827 0.02738 ++ {0.0} {} {R10.CG} 30.81737 0.37650 0.44286 ++ {0.0} {} 0.0 -36.8026 0 {} 0 23 {L5.HG} 1.59814 0.01327 0.02162 ++ {0.0} {} {L5.CG} 30.86213 0.41572 0.81292 ++ {0.0} {} 0.0 133.7270 0 {} 0 24 {R10.HB} 1.68002 0.01378 0.01968 ++ {0.0} {} {R10.CB} 27.02988 0.18937 0.20790 ++ {0.0} {} 0.0 46.9454 -1 {} 0 25 {L5.HB} 1.72417 0.04101 0.04397 ++ {0.0} {} {L5.CB} 27.42260 0.34322 0.32777 ++ {0.0} {} 0.0 -87.8794 0 {} 0 26 {R10.HG} 1.18178 0.01681 0.02396 ++ {0.0} {} {R10.CG} 33.64837 0.45809 0.83316 ++ {0.0} {} 0.0 120.3320 0 {} 0 27 {I6.HG} 1.20954 0.02060 0.04353 ++ {0.0} {} {I6.CG} 31.49047 0.52907 1.19465 ++ {0.0} {} 0.0 487.5010 0 {} 0 28 {I6.HG} 1.24830 0.01366 0.02756 ++ {0.0} {} {I6.CG} 31.16830 0.46757 0.89981 ++ {0.0} {} 0.0 141.3010 0 {} 0 29 {I6.HG} 1.29155 0.01809 0.02691 ++ {0.0} {} {I6.CG} 27.34869 0.41626 0.71680 ++ {0.0} {} 0.0 105.8460 -1 {} 0 30 {I6.HG} 1.21111 0.01890 0.02931 ++ {0.0} {} {I6.CG} 24.34012 0.36731 0.60574 ++ {0.0} {} 0.0 120.7080 0 {} 0 31 {} 1.31840 0.01237 0.01144 ++ {0.0} {} {} 22.76995 0.37378 0.33409 ++ {0.0} {} 0.0 38.2859 0 {} 0 32 {L5.HD} 0.95178 0.02047 0.05374 ++ {0.0} {} {L5.CD} 25.21016 0.44448 0.96098 ++ {0.0} {} 0.0 288.3210 0 {} 0 33 {V7.HG} 0.89180 0.03526 0.04715 ++ {0.0} {} {V7.CG} 23.94183 0.51899 1.04713 ++ {0.0} {} 0.0 263.9920 0 {} 0 34 {V7.HD} 0.86584 0.02199 0.04989 ++ {0.0} {} {V7.CG} 21.40506 0.40708 1.03686 ++ {0.0} {} 0.0 300.1420 0 {} 0 35 {V7.HG} 0.90965 0.01378 0.01968 ++ {0.0} {} {V7.CG} 20.85313 0.40819 0.93360 ++ {0.0} {} 0.0 314.6540 0 {} 0 36 {I6.HD} 0.86152 0.00827 0.01181 ++ {0.0} {} {I6.CD} 17.68706 0.44749 0.99054 ++ {0.0} {} 0.0 258.3000 0 {} 0 37 {I6.HG} 0.86105 0.01558 0.02756 ++ {0.0} {} {I6.CG} 13.15649 0.29659 0.54329 ++ {0.0} {} 0.0 251.7720 0 {} 0 38 {} 0.79314 0.01851 0.02713 ++ {0.0} {} {} 15.56054 0.43199 0.84618 ++ {0.0} {} 0.0 146.5753 -1 {} 0 39 {} 2.03481 0.03713 0.04720 ++ {0.0} {} {} 28.61301 0.42293 0.36131 ++ {0.0} {} 0.0 -36.9662 0 {} 0 40 {} 1.80544 0.04134 0.05905 ++ {0.0} {} {} 27.20184 0.36519 0.42575 ++ {0.0} {} 0.0 -50.7712 -1 {} 0 41 {} 1.49986 0.01378 0.01968 ++ {0.0} {} {} 27.59195 0.46741 0.60399 ++ {0.0} {} 0.0 -31.3366 -1 {} 0 42 {} 1.56364 0.01378 0.03755 ++ {0.0} {} {} 28.08056 0.36924 0.45194 ++ {0.0} {} 0.0 -32.7386 -1 {} 0 43 {R2.HG} 1.68661 0.03866 0.03317 ++ {0.0} {} {R2.CG} 27.68490 0.36519 0.43734 ++ {0.0} {} 0.0 -50.7712 0 {} 0 44 {R10.HG} 1.66430 0.04101 0.05076 ++ {0.0} {} {R10.CG} 27.60674 0.34322 0.41188 ++ {0.0} {} 0.0 -87.8794 0 {} 0 45 {I6.HG} 1.18137 0.00908 0.01895 ++ {0.0} {} {I6.CG} 27.52775 0.29952 0.40573 ++ {0.0} {} 0.0 -25.9757 -1 {} 0 46 {I6.HG} 1.16166 0.00826 0.01228 ++ {0.0} {} {I6.CG} 27.48907 0.42559 0.38883 ++ {0.0} {} 0.0 -26.5405 0 {} 0 47 {L5.HB} 1.73593 0.01378 0.01968 ++ {0.0} {} {L5.CB} 42.60243 0.53138 0.33250 ++ {0.0} {} 0.0 -24.0716 0 {} 0 48 {L5.HB} 1.72067 0.02221 0.01651 ++ {0.0} {} {L5.CB} 42.69347 0.62315 0.40927 ++ {0.0} {} 0.0 -24.6280 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 . . 8012.820 Hz . . . 2341.80 . . 30443 3 2 . . C 13 C . . 5030.936 Hz . . . 15593.97 . . 30443 3 stop_ save_ save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 30443 _Spectral_peak_list.ID 4 _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 4 _Spectral_peak_list.Experiment_name '2D 1H-15N HMQC' _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 15N Nhmqc240.nv 4401.40869141 1000.0 500.131988525 50.6839981079 1Hx.L 1Hx.P 1Hx.W 1Hx.B 1Hx.E 1Hx.J 1Hx.U 15N.L 15N.P 15N.W 15N.B 15N.E 15N.J 15N.U vol int stat comment flag0 0 {2.HN} 8.67463 0.02198 0.02412 ++ {0.0} {} {2.N} 119.80144 0.10389 0.16987 ++ {0.0} {} 75.8673019409 14.9177 0 {} 0 1 {3.HN} 8.31889 0.01629 0.02459 ++ {0.0} {} {3.N} 116.91974 0.09452 0.18715 ++ {0.0} {} 52.4612998962 11.9104 0 {} 0 2 {9.HN} 8.19403 0.03203 0.03030 ++ {0.0} {} {9.N} 119.18481 0.10761 0.15548 ++ {0.0} {} 80.3905029297 12.6221 0 {} 0 3 {10.HN} 8.13551 0.00916 0.02863 ++ {0.0} {} {10.N} 121.22575 0.08717 0.19866 ++ {0.0} {} 30.9363002777 12.0591 0 {} 0 4 {8.HN} 8.04361 0.00300 0.00843 ++ {0.0} {} {8.N} 118.93881 0.08444 0.06910 ++ {0.0} {} 9.1333398819 9.1333 0 {} 0 5 {4.HN} 8.04064 0.02519 0.03037 ++ {0.0} {} {4.N} 119.16313 0.19711 0.23063 ++ {0.0} {} 203.89100647 17.7059 0 {} 0 6 {5.HN} 8.03205 0.00414 0.01366 ++ {0.0} {} {5.N} 119.70766 0.05640 0.10941 ++ {0.0} {} 8.65396976471 8.9683 0 {} 0 7 {7.HN} 7.77858 0.00588 0.01129 ++ {0.0} {} {7.N} 119.36608 0.05465 0.14972 ++ {0.0} {} 9.5119304657 9.5119 0 {} 0 8 {6.HN} 7.69087 0.01611 0.02317 ++ {0.0} {} {6.N} 117.79076 0.13076 0.14396 ++ {0.0} {} 85.9113998413 11.3292 0 {} 0 9 {} 7.49788 0.01353 0.01937 ++ {0.0} {} {} 115.17578 0.11444 0.18427 ++ {0.0} {} 94.604598999 20.1778 0 {} 0 10 {} 7.48273 0.00709 0.01140 ++ {0.0} {} {} 115.17390 0.14556 0.13332 ++ {0.0} {} 37.2036743164 9.1964 -1 {} 0 11 {} 6.76854 0.01108 0.02698 ++ {0.0} {} {} 115.16641 0.12780 0.23321 ++ {0.0} {} 82.2786254883 23.5304 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 HN . . 8802.817 Hz . . . 2350.90 . . 30443 4 2 . . N 15 N . . 2000.00 Hz . . . 5979.97 . . 30443 4 stop_ save_