data_30891 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30891 _Entry.Title ; NMR Structure of Schistocin-1 antimicrobial peptide in presence of DPC-d38 micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-25 _Entry.Accession_date 2021-03-25 _Entry.Last_release_date 2021-04-15 _Entry.Original_release_date 2021-04-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 B. Santos B. P.O. . . 30891 2 M. 'De Magalhaes' M. T.Q. . . 30891 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30891 'antimicrobial peptide' . 30891 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30891 spectral_peak_list 1 30891 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 67 30891 '1H chemical shifts' 162 30891 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-03-03 2021-03-25 update BMRB 'update entry citation' 30891 1 . . 2021-09-07 2021-03-25 original author 'original release' 30891 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7M67 'BMRB Entry Tracking System' 30891 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30891 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34389467 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Schistocins: Novel antimicrobial peptides encrypted in the Schistosoma mansoni Kunitz Inhibitor SmKI-1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta Gen. Subj.' _Citation.Journal_name_full 'Biochimica et biophysica acta. General subjects' _Citation.Journal_volume 1865 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1872-8006 _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 129989 _Citation.Page_last 129989 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 B. Santos . . . . 30891 1 2 E. Alves . . . . 30891 1 3 C. Ferreira C. S. . . 30891 1 4 A. Ferreira-Silva A. . . . 30891 1 5 A. Goes-Neto A. . . . 30891 1 6 R. Verly R. M. . . 30891 1 7 L. Liao L. M. . . 30891 1 8 S. Oliveira S. C. . . 30891 1 9 M. 'de Magalhaes' . . . . 30891 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30891 _Assembly.ID 1 _Assembly.Name 'Schistocin-1 antimicrobial 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 unit_1 1 $entity_1 A A yes . . . . . . 30891 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30891 _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 ; GILDIKNKVSNLFKKIKGEK X ; _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 21 _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 2276.784 _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 . GLY . 30891 1 2 . ILE . 30891 1 3 . LEU . 30891 1 4 . ASP . 30891 1 5 . ILE . 30891 1 6 . LYS . 30891 1 7 . ASN . 30891 1 8 . LYS . 30891 1 9 . VAL . 30891 1 10 . SER . 30891 1 11 . ASN . 30891 1 12 . LEU . 30891 1 13 . PHE . 30891 1 14 . LYS . 30891 1 15 . LYS . 30891 1 16 . ILE . 30891 1 17 . LYS . 30891 1 18 . GLY . 30891 1 19 . GLU . 30891 1 20 . LYS . 30891 1 21 . NH2 . 30891 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 . GLY 1 1 30891 1 . ILE 2 2 30891 1 . LEU 3 3 30891 1 . ASP 4 4 30891 1 . ILE 5 5 30891 1 . LYS 6 6 30891 1 . ASN 7 7 30891 1 . LYS 8 8 30891 1 . VAL 9 9 30891 1 . SER 10 10 30891 1 . ASN 11 11 30891 1 . LEU 12 12 30891 1 . PHE 13 13 30891 1 . LYS 14 14 30891 1 . LYS 15 15 30891 1 . ILE 16 16 30891 1 . LYS 17 17 30891 1 . GLY 18 18 30891 1 . GLU 19 19 30891 1 . LYS 20 20 30891 1 . NH2 21 21 30891 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 30891 _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 . 6183 organism . 'Schistosoma mansoni' 'Blood fluke' . . Eukaryota Metazoa Schistosoma mansoni . . . . . . . . . . . . . 30891 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 30891 _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' . . . . . . . . . . . . . . . . 30891 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 30891 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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 no _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 30891 NH2 N SMILES ACDLabs 10.04 30891 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30891 NH2 [NH2] SMILES CACTVS 3.341 30891 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30891 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30891 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30891 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 30891 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 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30891 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30891 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30891 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 N N 1 . 30891 NH2 2 . SING N HN2 N N 2 . 30891 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30891 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '200 mM DPC, 2 mM peptide, 90 % buffer, 0.5 % [U-98% 2H] DSS, 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 DPC 'natural abundance' . . . . . . 200 . . mM . . . . 30891 1 2 peptide 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 30891 1 3 buffer 'natural abundance' . . . . . . 90 . . % . . . . 30891 1 4 DSS '[U-98% 2H]' . . . . . . 0.5 . . % . . . . 30891 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 30891 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 30891 1 pH 6.2 . pH 30891 1 pressure 1 . atm 30891 1 temperature 300 . K 30891 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30891 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 4.0.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30891 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30891 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30891 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30891 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30891 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30891 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version 2.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30891 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30891 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30891 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version 1.21 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30891 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30891 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 30891 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 30891 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 500 . . . 30891 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 30891 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30891 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30891 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30891 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 30891 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 4.78 external direct 0.2514 . . . . . 30891 1 H 1 DSS 'methyl protons' . . . . ppm 4.78 external direct 1.0 . . . . . 30891 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 30891 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30891 1 2 '2D 1H-1H NOESY' . . . 30891 1 3 '2D 1H-13C HSQC' . . . 30891 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ILE H H 1 9.3228 . . . . . . . A 2 ILE H . 30891 1 2 . 1 . 1 2 2 ILE HA H 1 3.9351 . . . . . . . A 2 ILE HA . 30891 1 3 . 1 . 1 2 2 ILE HB H 1 1.9189 . . . . . . . A 2 ILE HB . 30891 1 4 . 1 . 1 2 2 ILE HG12 H 1 1.5706 . . . . . . . A 2 ILE HG12 . 30891 1 5 . 1 . 1 2 2 ILE HG13 H 1 1.7012 . . . . . . . A 2 ILE HG13 . 30891 1 6 . 1 . 1 2 2 ILE HG21 H 1 1.2941 . . . . . . . A 2 ILE HG21 . 30891 1 7 . 1 . 1 2 2 ILE HG22 H 1 1.2941 . . . . . . . A 2 ILE HG22 . 30891 1 8 . 1 . 1 2 2 ILE HG23 H 1 1.2941 . . . . . . . A 2 ILE HG23 . 30891 1 9 . 1 . 1 2 2 ILE HD11 H 1 0.9611 . . . . . . . A 2 ILE HD11 . 30891 1 10 . 1 . 1 2 2 ILE HD12 H 1 0.9611 . . . . . . . A 2 ILE HD12 . 30891 1 11 . 1 . 1 2 2 ILE HD13 H 1 0.9611 . . . . . . . A 2 ILE HD13 . 30891 1 12 . 1 . 1 2 2 ILE CA C 13 63.7710 . . . . . . . A 2 ILE CA . 30891 1 13 . 1 . 1 2 2 ILE CB C 13 38.1862 . . . . . . . A 2 ILE CB . 30891 1 14 . 1 . 1 2 2 ILE CD1 C 13 17.8970 . . . . . . . A 2 ILE CD1 . 30891 1 15 . 1 . 1 3 3 LEU H H 1 8.6646 . . . . . . . A 3 LEU H . 30891 1 16 . 1 . 1 3 3 LEU HA H 1 4.0780 . . . . . . . A 3 LEU HA . 30891 1 17 . 1 . 1 3 3 LEU HB2 H 1 1.7081 . . . . . . . A 3 LEU HB2 . 30891 1 18 . 1 . 1 3 3 LEU HB3 H 1 1.7081 . . . . . . . A 3 LEU HB3 . 30891 1 19 . 1 . 1 3 3 LEU HG H 1 1.5709 . . . . . . . A 3 LEU HG . 30891 1 20 . 1 . 1 3 3 LEU HD11 H 1 0.9591 . . . . . . . A 3 LEU HD11 . 30891 1 21 . 1 . 1 3 3 LEU HD12 H 1 0.9591 . . . . . . . A 3 LEU HD12 . 30891 1 22 . 1 . 1 3 3 LEU HD13 H 1 0.9591 . . . . . . . A 3 LEU HD13 . 30891 1 23 . 1 . 1 3 3 LEU HD21 H 1 0.9591 . . . . . . . A 3 LEU HD21 . 30891 1 24 . 1 . 1 3 3 LEU HD22 H 1 0.9591 . . . . . . . A 3 LEU HD22 . 30891 1 25 . 1 . 1 3 3 LEU HD23 H 1 0.9591 . . . . . . . A 3 LEU HD23 . 30891 1 26 . 1 . 1 3 3 LEU CA C 13 57.6319 . . . . . . . A 3 LEU CA . 30891 1 27 . 1 . 1 3 3 LEU CB C 13 40.9160 . . . . . . . A 3 LEU CB . 30891 1 28 . 1 . 1 3 3 LEU CG C 13 28.9916 . . . . . . . A 3 LEU CG . 30891 1 29 . 1 . 1 4 4 ASP H H 1 7.7570 . . . . . . . A 4 ASP H . 30891 1 30 . 1 . 1 4 4 ASP HA H 1 4.4921 . . . . . . . A 4 ASP HA . 30891 1 31 . 1 . 1 4 4 ASP HB2 H 1 2.7885 . . . . . . . A 4 ASP HB2 . 30891 1 32 . 1 . 1 4 4 ASP HB3 H 1 2.7885 . . . . . . . A 4 ASP HB3 . 30891 1 33 . 1 . 1 4 4 ASP CA C 13 56.2499 . . . . . . . A 4 ASP CA . 30891 1 34 . 1 . 1 4 4 ASP CB C 13 41.7921 . . . . . . . A 4 ASP CB . 30891 1 35 . 1 . 1 5 5 ILE H H 1 7.7885 . . . . . . . A 5 ILE H . 30891 1 36 . 1 . 1 5 5 ILE HA H 1 3.7421 . . . . . . . A 5 ILE HA . 30891 1 37 . 1 . 1 5 5 ILE HB H 1 2.0407 . . . . . . . A 5 ILE HB . 30891 1 38 . 1 . 1 5 5 ILE HG12 H 1 0.8900 . . . . . . . A 5 ILE HG12 . 30891 1 39 . 1 . 1 5 5 ILE HG13 H 1 1.6901 . . . . . . . A 5 ILE HG13 . 30891 1 40 . 1 . 1 5 5 ILE HG21 H 1 1.2216 . . . . . . . A 5 ILE HG21 . 30891 1 41 . 1 . 1 5 5 ILE HG22 H 1 1.2216 . . . . . . . A 5 ILE HG22 . 30891 1 42 . 1 . 1 5 5 ILE HG23 H 1 1.2216 . . . . . . . A 5 ILE HG23 . 30891 1 43 . 1 . 1 5 5 ILE HD11 H 1 0.8950 . . . . . . . A 5 ILE HD11 . 30891 1 44 . 1 . 1 5 5 ILE HD12 H 1 0.8950 . . . . . . . A 5 ILE HD12 . 30891 1 45 . 1 . 1 5 5 ILE HD13 H 1 0.8950 . . . . . . . A 5 ILE HD13 . 30891 1 46 . 1 . 1 5 5 ILE CA C 13 64.5078 . . . . . . . A 5 ILE CA . 30891 1 47 . 1 . 1 5 5 ILE CB C 13 37.8072 . . . . . . . A 5 ILE CB . 30891 1 48 . 1 . 1 5 5 ILE CG1 C 13 29.2940 . . . . . . . A 5 ILE CG1 . 30891 1 49 . 1 . 1 5 5 ILE CD1 C 13 13.7017 . . . . . . . A 5 ILE CD1 . 30891 1 50 . 1 . 1 6 6 LYS H H 1 8.4053 . . . . . . . A 6 LYS H . 30891 1 51 . 1 . 1 6 6 LYS HA H 1 3.7609 . . . . . . . A 6 LYS HA . 30891 1 52 . 1 . 1 6 6 LYS HB2 H 1 2.0115 . . . . . . . A 6 LYS HB2 . 30891 1 53 . 1 . 1 6 6 LYS HB3 H 1 1.8700 . . . . . . . A 6 LYS HB3 . 30891 1 54 . 1 . 1 6 6 LYS HG2 H 1 1.5265 . . . . . . . A 6 LYS HG2 . 30891 1 55 . 1 . 1 6 6 LYS HG3 H 1 1.5265 . . . . . . . A 6 LYS HG3 . 30891 1 56 . 1 . 1 6 6 LYS HD2 H 1 1.6914 . . . . . . . A 6 LYS HD2 . 30891 1 57 . 1 . 1 6 6 LYS HD3 H 1 1.6914 . . . . . . . A 6 LYS HD3 . 30891 1 58 . 1 . 1 6 6 LYS HE2 H 1 2.8604 . . . . . . . A 6 LYS HE2 . 30891 1 59 . 1 . 1 6 6 LYS HE3 H 1 2.8604 . . . . . . . A 6 LYS HE3 . 30891 1 60 . 1 . 1 6 6 LYS CA C 13 60.6807 . . . . . . . A 6 LYS CA . 30891 1 61 . 1 . 1 6 6 LYS CB C 13 32.8480 . . . . . . . A 6 LYS CB . 30891 1 62 . 1 . 1 6 6 LYS CG C 13 25.4928 . . . . . . . A 6 LYS CG . 30891 1 63 . 1 . 1 6 6 LYS CD C 13 29.6380 . . . . . . . A 6 LYS CD . 30891 1 64 . 1 . 1 6 6 LYS CE C 13 41.8066 . . . . . . . A 6 LYS CE . 30891 1 65 . 1 . 1 7 7 ASN H H 1 8.1973 . . . . . . . A 7 ASN H . 30891 1 66 . 1 . 1 7 7 ASN HA H 1 4.4826 . . . . . . . A 7 ASN HA . 30891 1 67 . 1 . 1 7 7 ASN HB2 H 1 2.9238 . . . . . . . A 7 ASN HB2 . 30891 1 68 . 1 . 1 7 7 ASN HB3 H 1 2.8299 . . . . . . . A 7 ASN HB3 . 30891 1 69 . 1 . 1 7 7 ASN HD21 H 1 7.7772 . . . . . . . A 7 ASN HD21 . 30891 1 70 . 1 . 1 7 7 ASN HD22 H 1 6.8933 . . . . . . . A 7 ASN HD22 . 30891 1 71 . 1 . 1 7 7 ASN CA C 13 55.9920 . . . . . . . A 7 ASN CA . 30891 1 72 . 1 . 1 7 7 ASN CB C 13 38.0430 . . . . . . . A 7 ASN CB . 30891 1 73 . 1 . 1 8 8 LYS H H 1 7.9801 . . . . . . . A 8 LYS H . 30891 1 74 . 1 . 1 8 8 LYS HA H 1 4.1674 . . . . . . . A 8 LYS HA . 30891 1 75 . 1 . 1 8 8 LYS HB2 H 1 1.8779 . . . . . . . A 8 LYS HB2 . 30891 1 76 . 1 . 1 8 8 LYS HB3 H 1 2.0237 . . . . . . . A 8 LYS HB3 . 30891 1 77 . 1 . 1 8 8 LYS HG2 H 1 1.5388 . . . . . . . A 8 LYS HG2 . 30891 1 78 . 1 . 1 8 8 LYS HG3 H 1 1.5388 . . . . . . . A 8 LYS HG3 . 30891 1 79 . 1 . 1 8 8 LYS HD2 H 1 1.6775 . . . . . . . A 8 LYS HD2 . 30891 1 80 . 1 . 1 8 8 LYS HD3 H 1 1.6775 . . . . . . . A 8 LYS HD3 . 30891 1 81 . 1 . 1 8 8 LYS HE2 H 1 2.9564 . . . . . . . A 8 LYS HE2 . 30891 1 82 . 1 . 1 8 8 LYS HE3 H 1 2.9564 . . . . . . . A 8 LYS HE3 . 30891 1 83 . 1 . 1 8 8 LYS CA C 13 59.4663 . . . . . . . A 8 LYS CA . 30891 1 84 . 1 . 1 8 8 LYS CB C 13 32.6569 . . . . . . . A 8 LYS CB . 30891 1 85 . 1 . 1 8 8 LYS CG C 13 25.2708 . . . . . . . A 8 LYS CG . 30891 1 86 . 1 . 1 8 8 LYS CD C 13 29.4423 . . . . . . . A 8 LYS CD . 30891 1 87 . 1 . 1 8 8 LYS CE C 13 42.0976 . . . . . . . A 8 LYS CE . 30891 1 88 . 1 . 1 9 9 VAL H H 1 8.3672 . . . . . . . A 9 VAL H . 30891 1 89 . 1 . 1 9 9 VAL HA H 1 3.6405 . . . . . . . A 9 VAL HA . 30891 1 90 . 1 . 1 9 9 VAL HB H 1 2.1655 . . . . . . . A 9 VAL HB . 30891 1 91 . 1 . 1 9 9 VAL HG11 H 1 0.8912 . . . . . . . A 9 VAL HG11 . 30891 1 92 . 1 . 1 9 9 VAL HG12 H 1 0.8912 . . . . . . . A 9 VAL HG12 . 30891 1 93 . 1 . 1 9 9 VAL HG13 H 1 0.8912 . . . . . . . A 9 VAL HG13 . 30891 1 94 . 1 . 1 9 9 VAL HG21 H 1 1.0293 . . . . . . . A 9 VAL HG21 . 30891 1 95 . 1 . 1 9 9 VAL HG22 H 1 1.0293 . . . . . . . A 9 VAL HG22 . 30891 1 96 . 1 . 1 9 9 VAL HG23 H 1 1.0293 . . . . . . . A 9 VAL HG23 . 30891 1 97 . 1 . 1 9 9 VAL CA C 13 66.6491 . . . . . . . A 9 VAL CA . 30891 1 98 . 1 . 1 9 9 VAL CB C 13 31.3977 . . . . . . . A 9 VAL CB . 30891 1 99 . 1 . 1 9 9 VAL CG1 C 13 22.3033 . . . . . . . A 9 VAL CG1 . 30891 1 100 . 1 . 1 9 9 VAL CG2 C 13 23.2126 . . . . . . . A 9 VAL CG2 . 30891 1 101 . 1 . 1 10 10 SER H H 1 8.3690 . . . . . . . A 10 SER H . 30891 1 102 . 1 . 1 10 10 SER HA H 1 4.1418 . . . . . . . A 10 SER HA . 30891 1 103 . 1 . 1 10 10 SER HB2 H 1 4.0217 . . . . . . . A 10 SER HB2 . 30891 1 104 . 1 . 1 10 10 SER HB3 H 1 4.0198 . . . . . . . A 10 SER HB3 . 30891 1 105 . 1 . 1 10 10 SER CA C 13 62.2434 . . . . . . . A 10 SER CA . 30891 1 106 . 1 . 1 10 10 SER CB C 13 62.8462 . . . . . . . A 10 SER CB . 30891 1 107 . 1 . 1 11 11 ASN H H 1 8.1483 . . . . . . . A 11 ASN H . 30891 1 108 . 1 . 1 11 11 ASN HA H 1 4.5018 . . . . . . . A 11 ASN HA . 30891 1 109 . 1 . 1 11 11 ASN HB2 H 1 2.9769 . . . . . . . A 11 ASN HB2 . 30891 1 110 . 1 . 1 11 11 ASN HB3 H 1 2.8105 . . . . . . . A 11 ASN HB3 . 30891 1 111 . 1 . 1 11 11 ASN HD21 H 1 7.7036 . . . . . . . A 11 ASN HD21 . 30891 1 112 . 1 . 1 11 11 ASN HD22 H 1 6.9228 . . . . . . . A 11 ASN HD22 . 30891 1 113 . 1 . 1 11 11 ASN CA C 13 56.2186 . . . . . . . A 11 ASN CA . 30891 1 114 . 1 . 1 11 11 ASN CB C 13 38.2465 . . . . . . . A 11 ASN CB . 30891 1 115 . 1 . 1 12 12 LEU H H 1 8.0468 . . . . . . . A 12 LEU H . 30891 1 116 . 1 . 1 12 12 LEU HA H 1 3.8469 . . . . . . . A 12 LEU HA . 30891 1 117 . 1 . 1 12 12 LEU HB2 H 1 1.7211 . . . . . . . A 12 LEU HB2 . 30891 1 118 . 1 . 1 12 12 LEU HB3 H 1 1.7211 . . . . . . . A 12 LEU HB3 . 30891 1 119 . 1 . 1 12 12 LEU HG H 1 1.5320 . . . . . . . A 12 LEU HG . 30891 1 120 . 1 . 1 12 12 LEU HD11 H 1 0.8784 . . . . . . . A 12 LEU HD11 . 30891 1 121 . 1 . 1 12 12 LEU HD12 H 1 0.8784 . . . . . . . A 12 LEU HD12 . 30891 1 122 . 1 . 1 12 12 LEU HD13 H 1 0.8784 . . . . . . . A 12 LEU HD13 . 30891 1 123 . 1 . 1 12 12 LEU HD21 H 1 0.8784 . . . . . . . A 12 LEU HD21 . 30891 1 124 . 1 . 1 12 12 LEU HD22 H 1 0.8784 . . . . . . . A 12 LEU HD22 . 30891 1 125 . 1 . 1 12 12 LEU HD23 H 1 0.8784 . . . . . . . A 12 LEU HD23 . 30891 1 126 . 1 . 1 12 12 LEU CA C 13 59.9097 . . . . . . . A 12 LEU CA . 30891 1 127 . 1 . 1 12 12 LEU CB C 13 41.0994 . . . . . . . A 12 LEU CB . 30891 1 128 . 1 . 1 12 12 LEU CG C 13 29.4598 . . . . . . . A 12 LEU CG . 30891 1 129 . 1 . 1 13 13 PHE H H 1 8.4771 . . . . . . . A 13 PHE H . 30891 1 130 . 1 . 1 13 13 PHE HA H 1 4.1807 . . . . . . . A 13 PHE HA . 30891 1 131 . 1 . 1 13 13 PHE HB2 H 1 3.2979 . . . . . . . A 13 PHE HB2 . 30891 1 132 . 1 . 1 13 13 PHE HB3 H 1 3.1870 . . . . . . . A 13 PHE HB3 . 30891 1 133 . 1 . 1 13 13 PHE HD1 H 1 8.6518 . . . . . . . A 13 PHE HD1 . 30891 1 134 . 1 . 1 13 13 PHE HD2 H 1 8.6518 . . . . . . . A 13 PHE HD2 . 30891 1 135 . 1 . 1 13 13 PHE HE1 H 1 8.1724 . . . . . . . A 13 PHE HE1 . 30891 1 136 . 1 . 1 13 13 PHE HE2 H 1 8.1724 . . . . . . . A 13 PHE HE2 . 30891 1 137 . 1 . 1 13 13 PHE HZ H 1 8.9479 . . . . . . . A 13 PHE HZ . 30891 1 138 . 1 . 1 13 13 PHE CA C 13 60.9202 . . . . . . . A 13 PHE CA . 30891 1 139 . 1 . 1 13 13 PHE CB C 13 38.8903 . . . . . . . A 13 PHE CB . 30891 1 140 . 1 . 1 13 13 PHE CD1 C 13 148.7280 . . . . . . . A 13 PHE CD1 . 30891 1 141 . 1 . 1 13 13 PHE CE2 C 13 131.2148 . . . . . . . A 13 PHE CE2 . 30891 1 142 . 1 . 1 13 13 PHE CZ C 13 147.2589 . . . . . . . A 13 PHE CZ . 30891 1 143 . 1 . 1 14 14 LYS H H 1 8.0483 . . . . . . . A 14 LYS H . 30891 1 144 . 1 . 1 14 14 LYS HA H 1 4.1638 . . . . . . . A 14 LYS HA . 30891 1 145 . 1 . 1 14 14 LYS HB2 H 1 1.8712 . . . . . . . A 14 LYS HB2 . 30891 1 146 . 1 . 1 14 14 LYS HB3 H 1 1.9746 . . . . . . . A 14 LYS HB3 . 30891 1 147 . 1 . 1 14 14 LYS HG2 H 1 1.5564 . . . . . . . A 14 LYS HG2 . 30891 1 148 . 1 . 1 14 14 LYS HG3 H 1 1.5564 . . . . . . . A 14 LYS HG3 . 30891 1 149 . 1 . 1 14 14 LYS HD2 H 1 1.7158 . . . . . . . A 14 LYS HD2 . 30891 1 150 . 1 . 1 14 14 LYS HD3 H 1 1.7158 . . . . . . . A 14 LYS HD3 . 30891 1 151 . 1 . 1 14 14 LYS HE2 H 1 2.9468 . . . . . . . A 14 LYS HE2 . 30891 1 152 . 1 . 1 14 14 LYS HE3 H 1 2.9468 . . . . . . . A 14 LYS HE3 . 30891 1 153 . 1 . 1 14 14 LYS CA C 13 58.1515 . . . . . . . A 14 LYS CA . 30891 1 154 . 1 . 1 14 14 LYS CB C 13 32.9558 . . . . . . . A 14 LYS CB . 30891 1 155 . 1 . 1 14 14 LYS CG C 13 24.9444 . . . . . . . A 14 LYS CG . 30891 1 156 . 1 . 1 14 14 LYS CD C 13 30.0783 . . . . . . . A 14 LYS CD . 30891 1 157 . 1 . 1 14 14 LYS CE C 13 42.3222 . . . . . . . A 14 LYS CE . 30891 1 158 . 1 . 1 15 15 LYS H H 1 7.8221 . . . . . . . A 15 LYS H . 30891 1 159 . 1 . 1 15 15 LYS HA H 1 4.0970 . . . . . . . A 15 LYS HA . 30891 1 160 . 1 . 1 15 15 LYS HB2 H 1 2.0054 . . . . . . . A 15 LYS HB2 . 30891 1 161 . 1 . 1 15 15 LYS HB3 H 1 1.8856 . . . . . . . A 15 LYS HB3 . 30891 1 162 . 1 . 1 15 15 LYS HG2 H 1 1.5582 . . . . . . . A 15 LYS HG2 . 30891 1 163 . 1 . 1 15 15 LYS HG3 H 1 1.5582 . . . . . . . A 15 LYS HG3 . 30891 1 164 . 1 . 1 15 15 LYS HD2 H 1 1.6874 . . . . . . . A 15 LYS HD2 . 30891 1 165 . 1 . 1 15 15 LYS HD3 H 1 1.6874 . . . . . . . A 15 LYS HD3 . 30891 1 166 . 1 . 1 15 15 LYS HE2 H 1 2.9399 . . . . . . . A 15 LYS HE2 . 30891 1 167 . 1 . 1 15 15 LYS HE3 H 1 2.9399 . . . . . . . A 15 LYS HE3 . 30891 1 168 . 1 . 1 15 15 LYS CA C 13 58.8243 . . . . . . . A 15 LYS CA . 30891 1 169 . 1 . 1 15 15 LYS CB C 13 32.2600 . . . . . . . A 15 LYS CB . 30891 1 170 . 1 . 1 15 15 LYS CG C 13 25.3472 . . . . . . . A 15 LYS CG . 30891 1 171 . 1 . 1 15 15 LYS CD C 13 29.1305 . . . . . . . A 15 LYS CD . 30891 1 172 . 1 . 1 15 15 LYS CE C 13 42.0149 . . . . . . . A 15 LYS CE . 30891 1 173 . 1 . 1 16 16 ILE H H 1 8.0581 . . . . . . . A 16 ILE H . 30891 1 174 . 1 . 1 16 16 ILE HA H 1 3.7634 . . . . . . . A 16 ILE HA . 30891 1 175 . 1 . 1 16 16 ILE HB H 1 1.8858 . . . . . . . A 16 ILE HB . 30891 1 176 . 1 . 1 16 16 ILE HG21 H 1 1.1875 . . . . . . . A 16 ILE HG21 . 30891 1 177 . 1 . 1 16 16 ILE HG22 H 1 1.1875 . . . . . . . A 16 ILE HG22 . 30891 1 178 . 1 . 1 16 16 ILE HG23 H 1 1.1875 . . . . . . . A 16 ILE HG23 . 30891 1 179 . 1 . 1 16 16 ILE HD11 H 1 0.8803 . . . . . . . A 16 ILE HD11 . 30891 1 180 . 1 . 1 16 16 ILE HD12 H 1 0.8803 . . . . . . . A 16 ILE HD12 . 30891 1 181 . 1 . 1 16 16 ILE HD13 H 1 0.8803 . . . . . . . A 16 ILE HD13 . 30891 1 182 . 1 . 1 16 16 ILE CA C 13 64.0169 . . . . . . . A 16 ILE CA . 30891 1 183 . 1 . 1 16 16 ILE CB C 13 38.0430 . . . . . . . A 16 ILE CB . 30891 1 184 . 1 . 1 16 16 ILE CD1 C 13 17.7327 . . . . . . . A 16 ILE CD1 . 30891 1 185 . 1 . 1 17 17 LYS H H 1 8.0470 . . . . . . . A 17 LYS H . 30891 1 186 . 1 . 1 17 17 LYS HA H 1 3.9377 . . . . . . . A 17 LYS HA . 30891 1 187 . 1 . 1 17 17 LYS HB2 H 1 1.9013 . . . . . . . A 17 LYS HB2 . 30891 1 188 . 1 . 1 17 17 LYS HB3 H 1 2.0227 . . . . . . . A 17 LYS HB3 . 30891 1 189 . 1 . 1 17 17 LYS HG2 H 1 1.5352 . . . . . . . A 17 LYS HG2 . 30891 1 190 . 1 . 1 17 17 LYS HG3 H 1 1.5352 . . . . . . . A 17 LYS HG3 . 30891 1 191 . 1 . 1 17 17 LYS HD2 H 1 1.7046 . . . . . . . A 17 LYS HD2 . 30891 1 192 . 1 . 1 17 17 LYS HD3 H 1 1.7046 . . . . . . . A 17 LYS HD3 . 30891 1 193 . 1 . 1 17 17 LYS HE2 H 1 2.8488 . . . . . . . A 17 LYS HE2 . 30891 1 194 . 1 . 1 17 17 LYS HE3 H 1 2.8488 . . . . . . . A 17 LYS HE3 . 30891 1 195 . 1 . 1 17 17 LYS CA C 13 58.1039 . . . . . . . A 17 LYS CA . 30891 1 196 . 1 . 1 17 17 LYS CB C 13 32.4119 . . . . . . . A 17 LYS CB . 30891 1 197 . 1 . 1 17 17 LYS CG C 13 25.6953 . . . . . . . A 17 LYS CG . 30891 1 198 . 1 . 1 17 17 LYS CD C 13 29.7991 . . . . . . . A 17 LYS CD . 30891 1 199 . 1 . 1 17 17 LYS CE C 13 41.5388 . . . . . . . A 17 LYS CE . 30891 1 200 . 1 . 1 18 18 GLY H H 1 7.8157 . . . . . . . A 18 GLY H . 30891 1 201 . 1 . 1 18 18 GLY HA2 H 1 3.9145 . . . . . . . A 18 GLY HA2 . 30891 1 202 . 1 . 1 18 18 GLY HA3 H 1 3.9145 . . . . . . . A 18 GLY HA3 . 30891 1 203 . 1 . 1 18 18 GLY CA C 13 45.7864 . . . . . . . A 18 GLY CA . 30891 1 204 . 1 . 1 19 19 GLU H H 1 7.9457 . . . . . . . A 19 GLU H . 30891 1 205 . 1 . 1 19 19 GLU HA H 1 4.2840 . . . . . . . A 19 GLU HA . 30891 1 206 . 1 . 1 19 19 GLU HB2 H 1 2.0989 . . . . . . . A 19 GLU HB2 . 30891 1 207 . 1 . 1 19 19 GLU HB3 H 1 2.0291 . . . . . . . A 19 GLU HB3 . 30891 1 208 . 1 . 1 19 19 GLU HG2 H 1 2.4357 . . . . . . . A 19 GLU HG2 . 30891 1 209 . 1 . 1 19 19 GLU HG3 H 1 2.4357 . . . . . . . A 19 GLU HG3 . 30891 1 210 . 1 . 1 19 19 GLU CA C 13 56.4798 . . . . . . . A 19 GLU CA . 30891 1 211 . 1 . 1 19 19 GLU CB C 13 29.2321 . . . . . . . A 19 GLU CB . 30891 1 212 . 1 . 1 19 19 GLU CG C 13 33.8303 . . . . . . . A 19 GLU CG . 30891 1 213 . 1 . 1 20 20 LYS H H 1 8.1485 . . . . . . . A 20 LYS H . 30891 1 214 . 1 . 1 20 20 LYS HA H 1 4.2294 . . . . . . . A 20 LYS HA . 30891 1 215 . 1 . 1 20 20 LYS HB2 H 1 1.8549 . . . . . . . A 20 LYS HB2 . 30891 1 216 . 1 . 1 20 20 LYS HB3 H 1 1.7613 . . . . . . . A 20 LYS HB3 . 30891 1 217 . 1 . 1 20 20 LYS HG2 H 1 1.4576 . . . . . . . A 20 LYS HG2 . 30891 1 218 . 1 . 1 20 20 LYS HG3 H 1 1.4576 . . . . . . . A 20 LYS HG3 . 30891 1 219 . 1 . 1 20 20 LYS HD2 H 1 1.6687 . . . . . . . A 20 LYS HD2 . 30891 1 220 . 1 . 1 20 20 LYS HD3 H 1 1.6687 . . . . . . . A 20 LYS HD3 . 30891 1 221 . 1 . 1 20 20 LYS HE2 H 1 2.9544 . . . . . . . A 20 LYS HE2 . 30891 1 222 . 1 . 1 20 20 LYS HE3 H 1 2.9544 . . . . . . . A 20 LYS HE3 . 30891 1 223 . 1 . 1 20 20 LYS CA C 13 56.2158 . . . . . . . A 20 LYS CA . 30891 1 224 . 1 . 1 20 20 LYS CB C 13 33.0703 . . . . . . . A 20 LYS CB . 30891 1 225 . 1 . 1 20 20 LYS CG C 13 25.7766 . . . . . . . A 20 LYS CG . 30891 1 226 . 1 . 1 20 20 LYS CD C 13 28.5791 . . . . . . . A 20 LYS CD . 30891 1 227 . 1 . 1 20 20 LYS CE C 13 42.4781 . . . . . . . A 20 LYS CE . 30891 1 228 . 1 . 1 21 21 NH2 HN1 H 1 7.1151 . . . . . . . A 21 NH2 HN1 . 30891 1 229 . 1 . 1 21 21 NH2 HN2 H 1 7.4550 . . . . . . . A 21 NH2 HN2 . 30891 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 30891 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 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 1H 1H None {8012.82 } {8012.82 } {500.1323 } {500.1323 } 1H.L 1H.P 1H.W 1H.B 1H.E 1H.J 1H.U 1H.L 1H.P 1H.W 1H.B 1H.E 1H.J 1H.U vol int stat comment flag0 450 {2.HN} 9.322 0.050 0.050 ? 0.000 {?} {2.HA} 3.931 0.050 0.050 ? 0.000 {?} 1461988.00000 183401.25000 1 {?} 0 451 {4.HN} 7.755 0.050 0.050 ? 0.000 {?} {3.HA} 4.073 0.050 0.050 ? 0.000 {?} 774138.25000 95229.97656 1 {?} 0 452 {4.HN} 7.755 0.050 0.050 ? 0.000 {?} {2.HA} 3.937 0.050 0.050 ? 0.000 {?} 364676.00000 44527.12500 1 {?} 0 453 {4.HN} 7.756 0.050 0.050 ? 0.000 {?} {4.HA} 4.490 0.050 0.050 ? 0.000 {?} 1486637.56250 187386.98438 1 {?} 0 454 {2.HN} 9.322 0.050 0.050 ? 0.000 {?} {4.HN} 7.766 0.050 0.050 ? 0.000 {?} 152156.31250 20253.70508 1 {?} 0 455 {4.HN} 7.754 0.050 0.050 ? 0.000 {?} {3.HN} 8.666 0.050 0.050 ? 0.000 {?} 946826.50000 119495.52344 1 {?} 0 456 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 457 {2.HN} 9.322 0.050 0.050 ? 0.000 {?} {2.HB} 1.920 0.050 0.050 ? 0.000 {?} 1145559.00000 143117.53125 1 {?} 0 458 {2.HN} 9.323 0.050 0.050 ? 0.000 {?} {2.HD1#} 0.963 0.050 0.050 ? 0.000 {?} 939724.37500 116486.01562 1 {?} 0 459 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 460 {2.HA} 3.931 0.050 0.050 ? 0.000 {?} {2.HD1#} 0.952 0.050 0.050 ? 0.000 {?} 2118026.43750 270936.81250 1 {?} 0 461 {2.HN} 9.324 0.050 0.050 ? 0.000 {?} {2.HG12} 1.704 0.050 0.050 ? 0.000 {?} 235198.62500 29116.07812 1 {?} 0 462 {2.HN} 9.322 0.050 0.050 ? 0.000 {?} {2.HG11} 1.573 0.050 0.050 ? 0.000 {?} 491742.62500 61247.48047 1 {?} 0 463 {2.HN} 9.322 0.050 0.050 ? 0.000 {?} {2.HG2#} 1.311 0.050 0.050 ? 0.000 {?} 373539.50000 46433.69141 1 {?} 0 464 {2.HA} 3.934 0.050 0.050 ? 0.000 {?} {2.HG2#} 1.286 0.050 0.050 ? 0.000 {?} 1716420.68750 203901.17188 1 {?} 0 465 {2.HA} 3.936 0.050 0.050 ? 0.000 {?} {2.HG11} 1.568 0.050 0.050 ? 0.000 {?} 2367395.37500 285181.37500 1 {?} 0 466 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 467 {2.HB} 1.917 0.050 0.050 ? 0.000 {?} {2.HD1#} 0.957 0.050 0.050 ? 0.000 {?} 2330188.50000 280417.90625 1 {?} 0 468 {2.HB} 1.918 0.050 0.050 ? 0.000 {?} {2.HG2#} 1.310 0.050 0.050 ? 0.000 {?} 604772.37500 71746.09375 1 {?} 0 469 {2.HB} 1.922 0.050 0.050 ? 0.000 {?} {2.HG11} 1.567 0.050 0.050 ? 0.000 {?} 1432056.62500 164802.56250 1 {?} 0 470 {2.HB} 1.922 0.050 0.050 ? 0.000 {?} {2.HG12} 1.707 0.050 0.050 ? 0.000 {?} 3054030.68750 350309.31250 1 {?} 0 471 {2.HG11} 1.571 0.050 0.050 ? 0.000 {?} {2.HG2#} 1.298 0.050 0.050 ? 0.000 {?} 2701569.81250 325590.62500 1 {?} 0 472 {2.HG11} 1.569 0.050 0.050 ? 0.000 {?} {2.HD1#} 0.939 0.050 0.050 ? 0.000 {?} 2341973.75000 283756.03125 1 {?} 0 473 {2.HG2#} 1.305 0.050 0.050 ? 0.000 {?} {2.HD1#} 0.944 0.050 0.050 ? 0.000 {?} 711106.81250 85362.91406 1 {?} 0 474 {4.HN} 7.755 0.050 0.050 ? 0.000 {?} {4.HB#} 2.787 0.050 0.050 ? 0.000 {?} 1908342.31250 242841.56250 1 {?} 0 475 {4.HA} 4.486 0.050 0.050 ? 0.000 {?} {4.HB#} 2.810 0.050 0.050 ? 0.000 {?} 132940.43750 15271.43945 1 {?} 0 476 {4.HB#} 2.783 0.050 0.050 ? 0.000 {?} {4.HA} 4.494 0.050 0.050 ? 0.000 {?} 3504321.06250 448202.37500 1 {?} 0 477 {4.HB#} 2.784 0.050 0.050 ? 0.000 {?} {4.HN} 7.762 0.050 0.050 ? 0.000 {?} 2309648.68750 276491.75000 1 {?} 0 478 {4.HN} 7.760 0.050 0.050 ? 0.000 {?} {6.HN} 8.410 0.050 0.050 ? 0.000 {?} 302997.18750 36554.77344 1 {?} 0 479 {5.HN} 7.786 0.050 0.050 ? 0.000 {?} {6.HN} 8.408 0.050 0.050 ? 0.000 {?} 693471.75000 84957.44531 1 {?} 0 480 {5.HN} 7.782 0.050 0.050 ? 0.000 {?} {7.HN} 8.200 0.050 0.050 ? 0.000 {?} 298387.37500 37425.41016 1 {?} 0 481 {7.HN} 8.199 0.050 0.050 ? 0.000 {?} {6.HN} 8.396 0.050 0.050 ? 0.000 {?} 419367.31250 54455.43359 1 {?} 0 482 {6.HN} 8.410 0.050 0.050 ? 0.000 {?} {6.HA} 3.756 0.050 0.050 ? 0.000 {?} 261737.18750 34048.14062 1 {?} 0 483 {5.HN} 7.789 0.050 0.050 ? 0.000 {?} {5.HA} 3.743 0.050 0.050 ? 0.000 {?} 856070.12500 105217.07812 1 {?} 0 484 {7.HN} 8.198 0.050 0.050 ? 0.000 {?} {7.HA} 4.480 0.050 0.050 ? 0.000 {?} 793066.43750 97875.50000 1 {?} 0 485 {7.HN} 8.197 0.050 0.050 ? 0.000 {?} {6.HA} 3.757 0.050 0.050 ? 0.000 {?} 348979.62500 43889.42188 1 {?} 0 486 {8.HN} 7.979 0.050 0.050 ? 0.000 {?} {8.HA} 4.171 0.050 0.050 ? 0.000 {?} 835041.31250 102417.25000 1 {?} 0 487 {8.HN} 7.980 0.050 0.050 ? 0.000 {?} {7.HA} 4.480 0.050 0.050 ? 0.000 {?} 509702.25000 63498.04297 1 {?} 0 488 {8.HN} 7.979 0.050 0.050 ? 0.000 {?} {7.HN} 8.200 0.050 0.050 ? 0.000 {?} 492712.06250 62459.10547 1 {?} 0 489 {9.HN} 8.369 0.050 0.050 ? 0.000 {?} {9.HA} 3.639 0.050 0.050 ? 0.000 {?} 267076.50000 32983.99219 1 {?} 0 490 {8.HN} 7.979 0.050 0.050 ? 0.000 {?} {9.HN} 8.370 0.050 0.050 ? 0.000 {?} 755327.62500 93662.37500 1 {?} 0 491 {5.HN} 7.790 0.050 0.050 ? 0.000 {?} {5.HB} 2.037 0.050 0.050 ? 0.000 {?} 1508821.37500 182723.04688 1 {?} 0 492 {5.HN} 7.786 0.050 0.050 ? 0.000 {?} {5.HD1#} 0.885 0.050 0.050 ? 0.000 {?} 1464903.12500 182925.06250 1 {?} 0 493 {5.HA} 3.745 0.050 0.050 ? 0.000 {?} {5.HD1#} 0.891 0.050 0.050 ? 0.000 {?} 3538581.37500 400732.00000 1 {?} 0 494 {5.HA} 3.747 0.050 0.050 ? 0.000 {?} {5.HG2#} 1.216 0.050 0.050 ? 0.000 {?} 1153357.93750 136976.34375 1 {?} 0 495 {5.HA} 3.742 0.050 0.050 ? 0.000 {?} {5.HG1#} 1.694 0.050 0.050 ? 0.000 {?} 1831619.75000 213739.28125 1 {?} 0 496 {5.HA} 3.745 0.050 0.050 ? 0.000 {?} {5.HB} 2.036 0.050 0.050 ? 0.000 {?} 1999352.93750 232937.42188 1 {?} 0 497 {5.HN} 7.789 0.050 0.050 ? 0.000 {?} {5.HG2#} 1.229 0.050 0.050 ? 0.000 {?} 651508.87500 77835.04688 1 {?} 0 498 {5.HN} 7.792 0.050 0.050 ? 0.000 {?} {5.HG1#} 1.697 0.050 0.050 ? 0.000 {?} 1425432.56250 169877.50000 1 {?} 0 499 {5.HB} 2.042 0.050 0.050 ? 0.000 {?} {5.HD1#} 0.890 0.050 0.050 ? 0.000 {?} 2990205.25000 365261.68750 1 {?} 0 500 {5.HB} 2.048 0.050 0.050 ? 0.000 {?} {5.HG1#} 1.693 0.050 0.050 ? 0.000 {?} 2317835.12500 265473.87500 1 {?} 0 501 {5.HG1#} 1.699 0.050 0.050 ? 0.000 {?} {5.HD1#} 0.891 0.050 0.050 ? 0.000 {?} 4980352.50000 559072.06250 1 {?} 0 502 {5.HB} 2.038 0.050 0.050 ? 0.000 {?} {5.HG2#} 1.218 0.050 0.050 ? 0.000 {?} 733848.12500 89482.06250 1 {?} 0 503 {5.HG1#} 1.695 0.050 0.050 ? 0.000 {?} {5.HG2#} 1.206 0.050 0.050 ? 0.000 {?} 2814712.43750 329820.56250 1 {?} 0 504 {6.HN} 8.409 0.050 0.050 ? 0.000 {?} {6.HB1} 2.014 0.050 0.050 ? 0.000 {?} 324166.43750 38277.60938 1 {?} 0 505 {6.HN} 8.410 0.050 0.050 ? 0.000 {?} {6.HB2} 1.872 0.050 0.050 ? 0.000 {?} 234072.12500 28415.72656 1 {?} 0 506 {6.HN} 8.410 0.050 0.050 ? 0.000 {?} {6.HD#} 1.694 0.050 0.050 ? 0.000 {?} 173542.75000 20505.14062 1 {?} 0 507 {6.HN} 8.408 0.050 0.050 ? 0.000 {?} {6.HG#} 1.518 0.050 0.050 ? 0.000 {?} 106623.50000 13684.61621 1 {?} 0 508 {6.HA} 3.758 0.050 0.050 ? 0.000 {?} {6.HG#} 1.524 0.050 0.050 ? 0.000 {?} 1048931.62500 123252.09375 1 {?} 0 509 {6.HA} 3.760 0.050 0.050 ? 0.000 {?} {6.HD#} 1.692 0.050 0.050 ? 0.000 {?} 2153236.00000 257801.09375 1 {?} 0 510 {6.HA} 3.758 0.050 0.050 ? 0.000 {?} {6.HB2} 1.874 0.050 0.050 ? 0.000 {?} 2666961.68750 326764.28125 1 {?} 0 511 {6.HA} 3.759 0.050 0.050 ? 0.000 {?} {6.HB1} 2.008 0.050 0.050 ? 0.000 {?} 2048536.75000 258805.56250 1 {?} 0 512 {6.HE#} 2.864 0.050 0.050 ? 0.000 {?} {6.HG#} 1.532 0.050 0.050 ? 0.000 {?} 1095707.06250 130244.10938 1 {?} 0 513 {6.HE#} 2.864 0.050 0.050 ? 0.000 {?} {6.HD#} 1.691 0.050 0.050 ? 0.000 {?} 1893553.18750 230480.84375 1 {?} 0 514 {6.HE#} 2.862 0.050 0.050 ? 0.000 {?} {6.HB2} 1.871 0.050 0.050 ? 0.000 {?} 351980.62500 42353.81250 1 {?} 0 515 {6.HE#} 2.865 0.050 0.050 ? 0.000 {?} {6.HB1} 2.013 0.050 0.050 ? 0.000 {?} 348395.25000 40195.68750 1 {?} 0 516 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 517 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 518 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 519 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 520 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 521 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 522 {6.HE#} 2.859 0.050 0.050 ? 0.000 {?} {6.HA} 3.765 0.050 0.050 ? 0.000 {?} 321938.81250 36930.37500 1 {?} 0 523 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 524 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 525 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 526 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 527 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 528 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 529 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 530 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 531 {7.HN} 8.197 0.050 0.050 ? 0.000 {?} {7.HB2} 2.830 0.050 0.050 ? 0.000 {?} 656732.43750 79959.16406 1 {?} 0 532 {7.HN} 8.198 0.050 0.050 ? 0.000 {?} {7.HB1} 2.921 0.050 0.050 ? 0.000 {?} 656287.75000 81220.19531 1 {?} 0 533 {7.HA} 4.479 0.050 0.050 ? 0.000 {?} {7.HB2} 2.812 0.050 0.050 ? 0.000 {?} 137519.31250 16636.18164 1 {?} 0 534 {7.HA} 4.483 0.050 0.050 ? 0.000 {?} {7.HB1} 2.934 0.050 0.050 ? 0.000 {?} 147622.12500 16951.18750 1 {?} 0 535 {8.HN} 7.979 0.050 0.050 ? 0.000 {?} {8.HG#} 1.541 0.050 0.050 ? 0.000 {?} 408067.25000 49110.39453 1 {?} 0 536 {8.HN} 7.979 0.050 0.050 ? 0.000 {?} {8.HD#} 1.658 0.050 0.050 ? 0.000 {?} 750821.93750 88087.39062 1 {?} 0 537 {8.HN} 7.980 0.050 0.050 ? 0.000 {?} {8.HB1} 1.884 0.050 0.050 ? 0.000 {?} 838452.31250 100264.92188 1 {?} 0 538 {8.HN} 7.977 0.050 0.050 ? 0.000 {?} {8.HB2} 2.038 0.050 0.050 ? 0.000 {?} 1158966.12500 138022.54688 1 {?} 0 539 {8.HA} 4.161 0.050 0.050 ? 0.000 {?} {8.HB2} 1.996 0.050 0.050 ? 0.000 {?} 1299756.31250 150964.67188 1 {?} 0 540 {8.HA} 4.166 0.050 0.050 ? 0.000 {?} {8.HB1} 1.873 0.050 0.050 ? 0.000 {?} 1351150.18750 154895.48438 1 {?} 0 541 {8.HA} 4.169 0.050 0.050 ? 0.000 {?} {8.HG#} 1.546 0.050 0.050 ? 0.000 {?} 661880.37500 76692.25000 1 {?} 0 542 {8.HA} 4.164 0.050 0.050 ? 0.000 {?} {8.HD#} 1.680 0.050 0.050 ? 0.000 {?} 982549.68750 111595.68750 1 {?} 0 543 {8.HE#} 2.958 0.050 0.050 ? 0.000 {?} {8.HB2} 2.011 0.050 0.050 ? 0.000 {?} 391335.81250 44999.62500 1 {?} 0 544 {8.HE#} 2.958 0.050 0.050 ? 0.000 {?} {8.HB1} 1.879 0.050 0.050 ? 0.000 {?} 314039.62500 34403.18750 1 {?} 0 545 {8.HE#} 2.953 0.050 0.050 ? 0.000 {?} {8.HD#} 1.678 0.050 0.050 ? 0.000 {?} 3702826.43750 498223.43750 1 {?} 0 546 {8.HE#} 2.958 0.050 0.050 ? 0.000 {?} {8.HG#} 1.552 0.050 0.050 ? 0.000 {?} 934137.06250 107736.37500 1 {?} 0 547 {8.HA} 4.166 0.050 0.050 ? 0.000 {?} {8.HE#} 2.964 0.050 0.050 ? 0.000 {?} 610780.00000 71708.71875 1 {?} 0 548 {9.HN} 8.369 0.050 0.050 ? 0.000 {?} {9.HG1#} 0.891 0.050 0.050 ? 0.000 {?} 440343.00000 55484.12500 1 {?} 0 549 {9.HN} 8.369 0.050 0.050 ? 0.000 {?} {9.HG2#} 1.030 0.050 0.050 ? 0.000 {?} 584858.43750 74823.25781 1 {?} 0 550 {9.HN} 8.370 0.050 0.050 ? 0.000 {?} {9.HB} 2.164 0.050 0.050 ? 0.000 {?} 446275.56250 56136.74609 1 {?} 0 551 {9.HA} 3.642 0.050 0.050 ? 0.000 {?} {9.HB} 2.165 0.050 0.050 ? 0.000 {?} 837825.68750 102100.79688 1 {?} 0 552 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 553 {9.HA} 3.640 0.050 0.050 ? 0.000 {?} {9.HG1#} 0.896 0.050 0.050 ? 0.000 {?} 2458382.43750 296967.65625 1 {?} 0 554 {9.HB} 2.161 0.050 0.050 ? 0.000 {?} {9.HG1#} 0.891 0.050 0.050 ? 0.000 {?} 2109594.06250 269197.75000 1 {?} 0 555 {9.HB} 2.163 0.050 0.050 ? 0.000 {?} {9.HG2#} 1.031 0.050 0.050 ? 0.000 {?} 1886864.81250 237753.14062 1 {?} 0 556 {9.HG2#} 1.032 0.050 0.050 ? 0.000 {?} {9.HG1#} 0.896 0.050 0.050 ? 0.000 {?} 887881.62500 134820.57812 1 {?} 0 557 {11.HN} 8.145 0.050 0.050 ? 0.000 {?} {10.HN} 8.375 0.050 0.050 ? 0.000 {?} 488553.31250 62752.01953 1 {?} 0 558 {10.HN} 8.368 0.050 0.050 ? 0.000 {?} {11.HN} 8.160 0.050 0.050 ? 0.000 {?} 486528.12500 57939.93750 1 {?} 0 559 {10.HN} 8.367 0.050 0.050 ? 0.000 {?} {10.HA} 4.140 0.050 0.050 ? 0.000 {?} 382466.00000 45636.43750 1 {?} 0 560 {10.HN} 8.369 0.050 0.050 ? 0.000 {?} {10.HB#} 4.020 0.050 0.050 ? 0.000 {?} 399055.81250 48579.49609 1 {?} 0 561 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 562 {11.HN} 8.146 0.050 0.050 ? 0.000 {?} {10.HA} 4.158 0.050 0.050 ? 0.000 {?} 690401.37500 81894.55469 1 {?} 0 563 {11.HN} 8.148 0.050 0.050 ? 0.000 {?} {9.HA} 3.636 0.050 0.050 ? 0.000 {?} 151509.93750 18907.52734 1 {?} 0 564 {11.HN} 8.146 0.050 0.050 ? 0.000 {?} {11.HB2} 2.806 0.050 0.050 ? 0.000 {?} 674432.56250 82031.39844 1 {?} 0 565 {11.HN} 8.146 0.050 0.050 ? 0.000 {?} {11.HB1} 2.981 0.050 0.050 ? 0.000 {?} 761718.31250 91867.70312 1 {?} 0 566 {11.HB1} 2.977 0.050 0.050 ? 0.000 {?} {11.HA} 4.502 0.050 0.050 ? 0.000 {?} 1329844.37500 158908.56250 1 {?} 0 567 {11.HB2} 2.807 0.050 0.050 ? 0.000 {?} {11.HA} 4.492 0.050 0.050 ? 0.000 {?} 2930384.06250 369774.46875 1 {?} 0 568 {11.HN} 8.146 0.050 0.050 ? 0.000 {?} {10.HB#} 4.014 0.050 0.050 ? 0.000 {?} 535771.00000 65421.38281 1 {?} 0 569 {2.HA} 3.934 0.050 0.050 ? 0.000 {?} {2.HN} 9.322 0.050 0.050 ? 0.000 {?} 1491532.12500 194987.62500 1 {?} 0 570 {3.HA} 4.075 0.050 0.050 ? 0.000 {?} {3.HN} 8.666 0.050 0.050 ? 0.000 {?} 697193.75000 87589.96094 1 {?} 0 571 {2.HA} 3.930 0.050 0.050 ? 0.000 {?} {3.HN} 8.665 0.050 0.050 ? 0.000 {?} 701382.31250 91061.12500 1 {?} 0 572 {3.HD#} 0.970 0.050 0.050 ? 0.000 {?} {3.HN} 8.663 0.050 0.050 ? 0.000 {?} 119929.81250 15178.79688 1 {?} 0 573 {3.HB#} 1.703 0.050 0.050 ? 0.000 {?} {3.HN} 8.665 0.050 0.050 ? 0.000 {?} 1311788.93750 161170.53125 1 {?} 0 574 {3.HG} 1.571 0.050 0.050 ? 0.000 {?} {3.HN} 8.665 0.050 0.050 ? 0.000 {?} 769180.43750 96333.46094 1 {?} 0 575 {12.HN} 8.047 0.050 0.050 ? 0.000 {?} {13.HN} 8.477 0.050 0.050 ? 0.000 {?} 921199.25000 114920.51562 1 {?} 0 576 {13.HN} 8.477 0.050 0.050 ? 0.000 {?} {12.HN} 8.051 0.050 0.050 ? 0.000 {?} 201027.56250 24036.31250 1 {?} 0 577 {13.HN} 8.485 0.050 0.050 ? 0.000 {?} {13.HA} 4.174 0.050 0.050 ? 0.000 {?} 171494.62500 20462.99805 1 {?} 0 578 {13.HN} 8.476 0.050 0.050 ? 0.000 {?} {13.HB1} 3.298 0.050 0.050 ? 0.000 {?} 104701.37500 13365.63965 1 {?} 0 579 {13.HN} 8.473 0.050 0.050 ? 0.000 {?} {13.HB2} 3.185 0.050 0.050 ? 0.000 {?} 110782.12500 13828.12207 1 {?} 0 580 {11.HN} 8.144 0.050 0.050 ? 0.000 {?} {13.HN} 8.473 0.050 0.050 ? 0.000 {?} 170538.68750 20008.94531 1 {?} 0 581 {11.HN} 8.146 0.050 0.050 ? 0.000 {?} {11.HA} 4.504 0.050 0.050 ? 0.000 {?} 792645.37500 100303.35938 1 {?} 0 582 {12.HN} 8.047 0.050 0.050 ? 0.000 {?} {11.HA} 4.506 0.050 0.050 ? 0.000 {?} 701268.12500 87971.11719 1 {?} 0 583 {3.HA} 4.082 0.050 0.050 ? 0.000 {?} {3.HG} 1.573 0.050 0.050 ? 0.000 {?} 1162172.31250 143230.73438 1 {?} 0 584 {3.HA} 4.078 0.050 0.050 ? 0.000 {?} {3.HB#} 1.702 0.050 0.050 ? 0.000 {?} 1748212.87500 209560.85938 1 {?} 0 585 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 586 {3.HA} 4.075 0.050 0.050 ? 0.000 {?} {3.HD#} 0.939 0.050 0.050 ? 0.000 {?} 1240373.37500 146454.29688 1 {?} 0 587 {11.HD22} 6.923 0.050 0.050 ? 0.000 {?} {11.HB2} 2.809 0.050 0.050 ? 0.000 {?} 598192.18750 72764.67969 1 {?} 0 588 {11.HD22} 6.923 0.050 0.050 ? 0.000 {?} {11.HB1} 2.979 0.050 0.050 ? 0.000 {?} 567445.06250 80912.30469 1 {?} 0 589 {7.HD22} 6.892 0.050 0.050 ? 0.000 {?} {7.HB2} 2.831 0.050 0.050 ? 0.000 {?} 570840.37500 68504.59375 1 {?} 0 590 {7.HD22} 6.891 0.050 0.050 ? 0.000 {?} {7.HB1} 2.920 0.050 0.050 ? 0.000 {?} 606863.43750 76152.94531 1 {?} 0 591 {16.HA} 3.751 0.050 0.050 ? 0.000 {?} {16.HD1#} 0.881 0.050 0.050 ? 0.000 {?} 4364020.56250 528884.68750 1 {?} 0 592 {16.HA} 3.751 0.050 0.050 ? 0.000 {?} {16.HG2#} 1.193 0.050 0.050 ? 0.000 {?} 1309901.12500 161935.62500 1 {?} 0 593 {16.HN} 8.058 0.050 0.050 ? 0.000 {?} {16.HG2#} 1.184 0.050 0.050 ? 0.000 {?} 565357.18750 67612.97656 1 {?} 0 594 {16.HN} 8.053 0.050 0.050 ? 0.000 {?} {16.HD1#} 0.883 0.050 0.050 ? 0.000 {?} 1531253.37500 181161.70312 1 {?} 0 595 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 596 {16.HN} 8.054 0.050 0.050 ? 0.000 {?} {16.HA} 3.764 0.050 0.050 ? 0.000 {?} 960612.62500 122001.74219 1 {?} 0 597 {16.HA} 3.758 0.050 0.050 ? 0.000 {?} {16.HB} 1.869 0.050 0.050 ? 0.000 {?} 2640537.50000 333124.43750 1 {?} 0 598 {19.HN} 7.944 0.050 0.050 ? 0.000 {?} {19.HG#} 2.435 0.050 0.050 ? 0.000 {?} 969713.25000 125065.62500 1 {?} 0 599 {19.HN} 7.945 0.050 0.050 ? 0.000 {?} {19.HB2} 2.035 0.050 0.050 ? 0.000 {?} 1321181.18750 159245.35938 1 {?} 0 600 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 601 {19.HA} 4.283 0.050 0.050 ? 0.000 {?} {19.HB2} 2.019 0.050 0.050 ? 0.000 {?} 635489.50000 73463.62500 1 {?} 0 602 {19.HA} 4.286 0.050 0.050 ? 0.000 {?} {19.HB1} 2.085 0.050 0.050 ? 0.000 {?} 535917.68750 67296.03125 1 {?} 0 603 {19.HA} 4.284 0.050 0.050 ? 0.000 {?} {19.HG#} 2.435 0.050 0.050 ? 0.000 {?} 361225.06250 47987.31250 1 {?} 0 604 {19.HG#} 2.439 0.050 0.050 ? 0.000 {?} {19.HB2} 2.055 0.050 0.050 ? 0.000 {?} 1782116.56250 229072.25000 1 {?} 0 605 {19.HG#} 2.440 0.050 0.050 ? 0.000 {?} {19.HB1} 2.092 0.050 0.050 ? 0.000 {?} 1959951.81250 238533.73438 1 {?} 0 606 {19.HB1} 2.091 0.050 0.050 ? 0.000 {?} {19.HG#} 2.433 0.050 0.050 ? 0.000 {?} 1458162.68750 182841.54688 1 {?} 0 607 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 608 {19.HN} 7.945 0.050 0.050 ? 0.000 {?} {19.HA} 4.285 0.050 0.050 ? 0.000 {?} 1065776.50000 136624.98438 1 {?} 0 609 {19.HG#} 2.435 0.050 0.050 ? 0.000 {?} {19.HA} 4.285 0.050 0.050 ? 0.000 {?} 1240355.87500 165890.15625 1 {?} 0 610 {19.HB1} 2.098 0.050 0.050 ? 0.000 {?} {19.HA} 4.284 0.050 0.050 ? 0.000 {?} 1081024.56250 131290.10938 1 {?} 0 611 {19.HB2} 2.027 0.050 0.050 ? 0.000 {?} {19.HA} 4.282 0.050 0.050 ? 0.000 {?} 934497.00000 111827.20312 1 {?} 0 612 {19.HB2} 2.033 0.050 0.050 ? 0.000 {?} {19.HN} 7.956 0.050 0.050 ? 0.000 {?} 1225241.68750 146200.85938 1 {?} 0 613 {19.HB1} 2.101 0.050 0.050 ? 0.000 {?} {19.HN} 7.944 0.050 0.050 ? 0.000 {?} 749479.62500 90188.76562 1 {?} 0 614 {19.HG#} 2.435 0.050 0.050 ? 0.000 {?} {19.HN} 7.943 0.050 0.050 ? 0.000 {?} 1007235.87500 125752.50781 1 {?} 0 615 {19.HA} 4.280 0.050 0.050 ? 0.000 {?} {19.HN} 7.947 0.050 0.050 ? 0.000 {?} 386234.56250 47742.05469 1 {?} 0 616 {20.HN} 8.148 0.050 0.050 ? 0.000 {?} {20.HB1} 1.853 0.050 0.050 ? 0.000 {?} 691079.56250 80429.15625 1 {?} 0 617 {20.HN} 8.148 0.050 0.050 ? 0.000 {?} {20.HB2} 1.761 0.050 0.050 ? 0.000 {?} 813509.93750 95503.58594 1 {?} 0 618 {20.HN} 8.151 0.050 0.050 ? 0.000 {?} {20.HD#} 1.669 0.050 0.050 ? 0.000 {?} 260240.43750 29571.75000 1 {?} 0 619 {20.HN} 8.147 0.050 0.050 ? 0.000 {?} {20.HG#} 1.457 0.050 0.050 ? 0.000 {?} 312981.06250 38211.26562 1 {?} 0 620 {20.HN} 8.149 0.050 0.050 ? 0.000 {?} {19.HB2} 2.025 0.050 0.050 ? 0.000 {?} 458697.81250 52951.14844 1 {?} 0 621 {20.HN} 8.149 0.050 0.050 ? 0.000 {?} {19.HB1} 2.103 0.050 0.050 ? 0.000 {?} 359136.93750 41008.00000 1 {?} 0 622 {20.HN} 8.151 0.050 0.050 ? 0.000 {?} {20.HA} 4.243 0.050 0.050 ? 0.000 {?} 694973.93750 77230.17188 1 {?} 0 623 {20.HA} 4.230 0.050 0.050 ? 0.000 {?} {20.HE#} 2.953 0.050 0.050 ? 0.000 {?} 178873.18750 20875.31250 1 {?} 0 624 {20.HA} 4.230 0.050 0.050 ? 0.000 {?} {20.HG#} 1.453 0.050 0.050 ? 0.000 {?} 241509.75000 28970.50000 1 {?} 0 625 {20.HA} 4.231 0.050 0.050 ? 0.000 {?} {20.HD#} 1.675 0.050 0.050 ? 0.000 {?} 490085.12500 56120.00000 1 {?} 0 626 {20.HA} 4.227 0.050 0.050 ? 0.000 {?} {20.HB2} 1.759 0.050 0.050 ? 0.000 {?} 526776.12500 60102.68750 1 {?} 0 627 {20.HA} 4.231 0.050 0.050 ? 0.000 {?} {20.HB1} 1.856 0.050 0.050 ? 0.000 {?} 648830.68750 75290.87500 1 {?} 0 628 {20.HE#} 2.956 0.050 0.050 ? 0.000 {?} {20.HG#} 1.441 0.050 0.050 ? 0.000 {?} 582256.62500 68708.68750 1 {?} 0 629 {20.HE#} 2.952 0.050 0.050 ? 0.000 {?} {20.HD#} 1.675 0.050 0.050 ? 0.000 {?} 4120332.68750 501167.50000 1 {?} 0 630 {20.HD#} 1.673 0.050 0.050 ? 0.000 {?} {20.HG#} 1.467 0.050 0.050 ? 0.000 {?} 3521796.56250 405650.12500 1 {?} 0 631 {19.HN} 7.945 0.050 0.050 ? 0.000 {?} {20.HN} 8.143 0.050 0.050 ? 0.000 {?} 660243.68750 82416.25781 1 {?} 0 632 {20.HN} 8.149 0.050 0.050 ? 0.000 {?} {19.HN} 7.943 0.050 0.050 ? 0.000 {?} 712156.56250 86656.07812 1 {?} 0 633 {18.HN} 7.815 0.050 0.050 ? 0.000 {?} {18.HA#} 3.916 0.050 0.050 ? 0.000 {?} 3866284.93750 474195.62500 1 {?} 0 634 {19.HN} 7.943 0.050 0.050 ? 0.000 {?} {18.HA#} 3.915 0.050 0.050 ? 0.000 {?} 1423109.06250 172109.89062 1 {?} 0 635 {19.HN} 7.944 0.050 0.050 ? 0.000 {?} {18.HN} 7.815 0.050 0.050 ? 0.000 {?} 1342353.06250 163967.50000 1 {?} 0 636 {18.HN} 7.817 0.050 0.050 ? 0.000 {?} {19.HN} 7.945 0.050 0.050 ? 0.000 {?} 1115600.81250 134427.06250 1 {?} 0 637 {5.HN} 7.784 0.050 0.050 ? 0.000 {?} {4.HA} 4.489 0.050 0.050 ? 0.000 {?} 1249691.68750 154922.98438 1 {?} 0 638 {20.HN} 8.148 0.050 0.050 ? 0.000 {?} {19.HA} 4.279 0.050 0.050 ? 0.000 {?} 888223.25000 107047.31250 1 {?} 0 639 {12.HN} 8.053 0.050 0.050 ? 0.000 {?} {9.HA} 3.641 0.050 0.050 ? 0.000 {?} 365815.37500 46000.42969 1 {?} 0 640 {14.HN} 8.044 0.050 0.050 ? 0.000 {?} {13.HB2} 3.187 0.050 0.050 ? 0.000 {?} 557027.62500 68132.94531 1 {?} 0 641 {14.HN} 8.043 0.050 0.050 ? 0.000 {?} {13.HB1} 3.298 0.050 0.050 ? 0.000 {?} 553695.87500 69892.73438 1 {?} 0 642 {?} 7.210 0.050 0.050 ? 0.000 {?} {13.HB2} 3.194 0.050 0.050 ? 0.000 {?} 1402721.06250 177933.26562 1 {?} 0 643 {?} 7.211 0.050 0.050 ? 0.000 {?} {13.HB1} 3.298 0.050 0.050 ? 0.000 {?} 1595248.68750 202765.62500 1 {?} 0 644 {12.HN} 8.050 0.050 0.050 ? 0.000 {?} {11.HB2} 2.804 0.050 0.050 ? 0.000 {?} 549607.25000 66010.24219 1 {?} 0 645 {12.HN} 8.049 0.050 0.050 ? 0.000 {?} {11.HB1} 2.978 0.050 0.050 ? 0.000 {?} 623062.50000 74310.91406 1 {?} 0 646 {8.HN} 7.977 0.050 0.050 ? 0.000 {?} {7.HB2} 2.833 0.050 0.050 ? 0.000 {?} 577953.75000 74461.91406 1 {?} 0 647 {8.HN} 7.978 0.050 0.050 ? 0.000 {?} {7.HB1} 2.925 0.050 0.050 ? 0.000 {?} 605548.43750 72923.00781 1 {?} 0 648 {14.HN} 8.051 0.050 0.050 ? 0.000 {?} {14.HA} 4.165 0.050 0.050 ? 0.000 {?} 1792608.00000 216551.12500 1 {?} 0 649 {12.HN} 8.043 0.050 0.050 ? 0.000 {?} {12.HA} 3.850 0.050 0.050 ? 0.000 {?} 1098392.25000 131579.04688 1 {?} 0 650 {15.HN} 7.825 0.050 0.050 ? 0.000 {?} {15.HA} 4.101 0.050 0.050 ? 0.000 {?} 1688284.12500 204783.28125 1 {?} 0 651 {17.HN} 8.047 0.050 0.050 ? 0.000 {?} {17.HA} 3.939 0.050 0.050 ? 0.000 {?} 1211463.25000 141717.25000 1 {?} 0 652 {12.HA} 3.844 0.050 0.050 ? 0.000 {?} {12.HG} 1.504 0.050 0.050 ? 0.000 {?} 802200.25000 103070.89844 1 {?} 0 653 {12.HA} 3.845 0.050 0.050 ? 0.000 {?} {12.HB#} 1.719 0.050 0.050 ? 0.000 {?} 1786987.37500 212774.35938 1 {?} 0 654 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 655 {14.HN} 8.052 0.050 0.050 ? 0.000 {?} {14.HB1} 1.877 0.050 0.050 ? 0.000 {?} 2272003.43750 261099.46875 1 {?} 0 656 {14.HN} 8.049 0.050 0.050 ? 0.000 {?} {14.HD#} 1.719 0.050 0.050 ? 0.000 {?} 2417772.00000 283047.56250 1 {?} 0 657 {14.HN} 8.049 0.050 0.050 ? 0.000 {?} {14.HG#} 1.550 0.050 0.050 ? 0.000 {?} 1110910.62500 131414.03125 1 {?} 0 658 {15.HN} 7.825 0.050 0.050 ? 0.000 {?} {15.HB1} 2.004 0.050 0.050 ? 0.000 {?} 2587958.12500 315652.15625 1 {?} 0 659 {15.HN} 7.825 0.050 0.050 ? 0.000 {?} {15.HB2} 1.895 0.050 0.050 ? 0.000 {?} 765466.12500 87005.29688 1 {?} 0 660 {15.HN} 7.821 0.050 0.050 ? 0.000 {?} {15.HD#} 1.692 0.050 0.050 ? 0.000 {?} 1317728.37500 156549.29688 1 {?} 0 661 {15.HN} 7.820 0.050 0.050 ? 0.000 {?} {15.HG#} 1.565 0.050 0.050 ? 0.000 {?} 962370.31250 119871.10938 1 {?} 0 662 {17.HN} 8.048 0.050 0.050 ? 0.000 {?} {17.HB2} 2.040 0.050 0.050 ? 0.000 {?} 1820636.12500 203948.25000 1 {?} 0 663 {17.HN} 8.047 0.050 0.050 ? 0.000 {?} {17.HB1} 1.915 0.050 0.050 ? 0.000 {?} 2139243.93750 243097.32812 1 {?} 0 664 {17.HN} 8.049 0.050 0.050 ? 0.000 {?} {17.HD#} 1.717 0.050 0.050 ? 0.000 {?} 2435942.81250 279621.71875 1 {?} 0 665 {17.HN} 8.050 0.050 0.050 ? 0.000 {?} {17.HG#} 1.532 0.050 0.050 ? 0.000 {?} 758170.75000 83833.56250 1 {?} 0 666 {2.HB} 1.917 0.050 0.050 ? 0.000 {?} {2.HA} 3.931 0.050 0.050 ? 0.000 {?} 1689942.56250 207917.28125 1 {?} 0 667 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 668 {2.HG11} 1.569 0.050 0.050 ? 0.000 {?} {2.HA} 3.936 0.050 0.050 ? 0.000 {?} 1621623.43750 195746.71875 1 {?} 0 669 {2.HG2#} 1.284 0.050 0.050 ? 0.000 {?} {2.HA} 3.936 0.050 0.050 ? 0.000 {?} 554362.56250 70555.77344 1 {?} 0 670 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 671 {8.HA} 4.168 0.050 0.050 ? 0.000 {?} {7.HB2} 2.811 0.050 0.050 ? 0.000 {?} 377160.43750 45395.88281 1 {?} 0 672 {2.HA} 3.937 0.050 0.050 ? 0.000 {?} {4.HB2} 2.783 0.050 0.050 ? 0.000 {?} 371195.56250 46578.69141 1 {?} 0 673 {8.HA} 4.164 0.050 0.050 ? 0.000 {?} {9.HA} 3.639 0.050 0.050 ? 0.000 {?} 169933.56250 20923.40625 1 {?} 0 674 {11.HB2} 2.811 0.050 0.050 ? 0.000 {?} {8.HA} 4.167 0.050 0.050 ? 0.000 {?} 779661.00000 94167.24219 1 {?} 0 675 {2.HB} 1.919 0.050 0.050 ? 0.000 {?} {2.HN} 9.322 0.050 0.050 ? 0.000 {?} 1228460.00000 151496.45312 1 {?} 0 676 {2.HG12} 1.702 0.050 0.050 ? 0.000 {?} {2.HN} 9.324 0.050 0.050 ? 0.000 {?} 139336.56250 17848.41406 1 {?} 0 677 {2.HG11} 1.565 0.050 0.050 ? 0.000 {?} {2.HN} 9.319 0.050 0.050 ? 0.000 {?} 360619.62500 44730.98828 1 {?} 0 678 {2.HG2#} 1.311 0.050 0.050 ? 0.000 {?} {2.HN} 9.325 0.050 0.050 ? 0.000 {?} 162878.62500 20158.76562 1 {?} 0 679 {2.HD1#} 0.971 0.050 0.050 ? 0.000 {?} {2.HN} 9.329 0.050 0.050 ? 0.000 {?} 120501.31250 16106.17773 1 {?} 0 680 {2.HB} 1.916 0.050 0.050 ? 0.000 {?} {3.HN} 8.664 0.050 0.050 ? 0.000 {?} 543451.00000 68014.33594 1 {?} 0 681 {3.HB#} 1.698 0.050 0.050 ? 0.000 {?} {3.HA} 4.080 0.050 0.050 ? 0.000 {?} 1882775.00000 224798.90625 1 {?} 0 682 {3.HG} 1.569 0.050 0.050 ? 0.000 {?} {3.HA} 4.081 0.050 0.050 ? 0.000 {?} 1363608.37500 165474.23438 1 {?} 0 683 {3.HD#} 0.968 0.050 0.050 ? 0.000 {?} {3.HA} 4.069 0.050 0.050 ? 0.000 {?} 95029.31250 11258.71973 1 {?} 0 684 {3.HA} 4.078 0.050 0.050 ? 0.000 {?} {6.HB2} 1.869 0.050 0.050 ? 0.000 {?} 775781.87500 88682.25000 1 {?} 0 685 {2.HB} 1.919 0.050 0.050 ? 0.000 {?} {4.HB2} 2.784 0.050 0.050 ? 0.000 {?} 218726.18750 25227.62500 1 {?} 0 686 {4.HB1} 2.778 0.050 0.050 ? 0.000 {?} {5.HA} 3.738 0.050 0.050 ? 0.000 {?} 439970.06250 54471.67969 1 {?} 0 687 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 688 {5.HB} 2.032 0.050 0.050 ? 0.000 {?} {5.HA} 3.747 0.050 0.050 ? 0.000 {?} 1666743.12500 202782.75000 1 {?} 0 689 {5.HG1#} 1.693 0.050 0.050 ? 0.000 {?} {5.HA} 3.749 0.050 0.050 ? 0.000 {?} 1684705.87500 199739.92188 1 {?} 0 690 {5.HG2#} 1.220 0.050 0.050 ? 0.000 {?} {5.HA} 3.732 0.050 0.050 ? 0.000 {?} 270571.06250 35948.06641 1 {?} 0 691 {5.HD1#} 0.895 0.050 0.050 ? 0.000 {?} {5.HA} 3.744 0.050 0.050 ? 0.000 {?} 168407.81250 22079.93750 1 {?} 0 692 {5.HB} 2.034 0.050 0.050 ? 0.000 {?} {5.HN} 7.799 0.050 0.050 ? 0.000 {?} 1610538.81250 203783.78125 1 {?} 0 693 {5.HG1#} 1.694 0.050 0.050 ? 0.000 {?} {5.HN} 7.793 0.050 0.050 ? 0.000 {?} 1629687.56250 193661.50000 1 {?} 0 694 {5.HG2#} 1.236 0.050 0.050 ? 0.000 {?} {5.HN} 7.789 0.050 0.050 ? 0.000 {?} 150803.37500 18119.30078 1 {?} 0 695 {5.HA} 3.746 0.050 0.050 ? 0.000 {?} {5.HN} 7.794 0.050 0.050 ? 0.000 {?} 975655.87500 116723.83594 1 {?} 0 696 {6.HA} 3.755 0.050 0.050 ? 0.000 {?} {6.HE#} 2.850 0.050 0.050 ? 0.000 {?} 341206.12500 40623.04688 1 {?} 0 697 {6.HB1} 2.012 0.050 0.050 ? 0.000 {?} {6.HE#} 2.852 0.050 0.050 ? 0.000 {?} 396227.25000 43438.93750 1 {?} 0 698 {6.HB2} 1.871 0.050 0.050 ? 0.000 {?} {6.HE#} 2.848 0.050 0.050 ? 0.000 {?} 416058.93750 46572.31250 1 {?} 0 699 {6.HD#} 1.683 0.050 0.050 ? 0.000 {?} {6.HE#} 2.867 0.050 0.050 ? 0.000 {?} 1842106.56250 225628.96875 1 {?} 0 700 {6.HG#} 1.526 0.050 0.050 ? 0.000 {?} {6.HE#} 2.845 0.050 0.050 ? 0.000 {?} 917082.56250 102905.87500 1 {?} 0 701 {6.HB1} 2.021 0.050 0.050 ? 0.000 {?} {6.HA} 3.751 0.050 0.050 ? 0.000 {?} 1525909.18750 185857.78125 1 {?} 0 702 {6.HB2} 1.873 0.050 0.050 ? 0.000 {?} {6.HA} 3.760 0.050 0.050 ? 0.000 {?} 2058745.93750 251281.92188 1 {?} 0 703 {6.HD#} 1.691 0.050 0.050 ? 0.000 {?} {6.HA} 3.755 0.050 0.050 ? 0.000 {?} 1693575.81250 205822.59375 1 {?} 0 704 {6.HG#} 1.529 0.050 0.050 ? 0.000 {?} {6.HA} 3.760 0.050 0.050 ? 0.000 {?} 619427.68750 77988.01562 1 {?} 0 705 {6.HA} 3.758 0.050 0.050 ? 0.000 {?} {6.HN} 8.397 0.050 0.050 ? 0.000 {?} 1520867.62500 180841.15625 1 {?} 0 706 {6.HB1} 2.023 0.050 0.050 ? 0.000 {?} {6.HN} 8.400 0.050 0.050 ? 0.000 {?} 1070733.31250 125821.92969 1 {?} 0 707 {6.HB2} 1.871 0.050 0.050 ? 0.000 {?} {6.HN} 8.398 0.050 0.050 ? 0.000 {?} 910992.56250 109869.62500 1 {?} 0 708 {6.HD#} 1.696 0.050 0.050 ? 0.000 {?} {6.HN} 8.402 0.050 0.050 ? 0.000 {?} 521602.62500 61735.82031 1 {?} 0 709 {7.HB1} 2.923 0.050 0.050 ? 0.000 {?} {7.HA} 4.480 0.050 0.050 ? 0.000 {?} 1479699.56250 178609.17188 1 {?} 0 710 {7.HB2} 2.832 0.050 0.050 ? 0.000 {?} {7.HA} 4.485 0.050 0.050 ? 0.000 {?} 2125374.31250 253378.82812 1 {?} 0 711 {7.HB1} 2.919 0.050 0.050 ? 0.000 {?} {7.HN} 8.193 0.050 0.050 ? 0.000 {?} 795592.75000 99437.60156 1 {?} 0 712 {7.HB2} 2.837 0.050 0.050 ? 0.000 {?} {7.HN} 8.192 0.050 0.050 ? 0.000 {?} 967408.50000 117749.27344 1 {?} 0 713 {8.HB2} 2.030 0.050 0.050 ? 0.000 {?} {8.HA} 4.162 0.050 0.050 ? 0.000 {?} 1491668.81250 184846.95312 1 {?} 0 714 {8.HB1} 1.883 0.050 0.050 ? 0.000 {?} {8.HA} 4.167 0.050 0.050 ? 0.000 {?} 1961596.06250 230386.00000 1 {?} 0 715 {8.HD#} 1.657 0.050 0.050 ? 0.000 {?} {8.HA} 4.168 0.050 0.050 ? 0.000 {?} 1212152.25000 138463.12500 1 {?} 0 716 {8.HG#} 1.548 0.050 0.050 ? 0.000 {?} {8.HA} 4.172 0.050 0.050 ? 0.000 {?} 728874.00000 84309.50000 1 {?} 0 717 {8.HA} 4.169 0.050 0.050 ? 0.000 {?} {8.HN} 7.986 0.050 0.050 ? 0.000 {?} 612468.12500 71033.38281 1 {?} 0 718 {8.HB2} 2.035 0.050 0.050 ? 0.000 {?} {8.HN} 7.964 0.050 0.050 ? 0.000 {?} 1164243.31250 132478.01562 1 {?} 0 719 {8.HB1} 1.887 0.050 0.050 ? 0.000 {?} {8.HN} 7.996 0.050 0.050 ? 0.000 {?} 942253.06250 107183.86719 1 {?} 0 720 {8.HD#} 1.663 0.050 0.050 ? 0.000 {?} {8.HN} 7.978 0.050 0.050 ? 0.000 {?} 583896.43750 65594.31250 1 {?} 0 721 {8.HG#} 1.554 0.050 0.050 ? 0.000 {?} {8.HN} 7.991 0.050 0.050 ? 0.000 {?} 414025.68750 43869.30078 1 {?} 0 722 {9.HA} 3.639 0.050 0.050 ? 0.000 {?} {9.HG2#} 1.031 0.050 0.050 ? 0.000 {?} 2365615.68750 292117.59375 1 {?} 0 723 {9.HG1#} 0.888 0.050 0.050 ? 0.000 {?} {9.HG2#} 1.029 0.050 0.050 ? 0.000 {?} 526304.62500 60794.75000 1 {?} 0 724 {9.HG1#} 0.884 0.050 0.050 ? 0.000 {?} {9.HB} 2.166 0.050 0.050 ? 0.000 {?} 196491.87500 24848.76953 1 {?} 0 725 {9.HG2#} 1.028 0.050 0.050 ? 0.000 {?} {9.HB} 2.164 0.050 0.050 ? 0.000 {?} 535009.62500 66066.64062 1 {?} 0 726 {9.HB} 2.164 0.050 0.050 ? 0.000 {?} {9.HA} 3.641 0.050 0.050 ? 0.000 {?} 643659.75000 78941.51562 1 {?} 0 727 {8.HB2} 2.039 0.050 0.050 ? 0.000 {?} {9.HA} 3.639 0.050 0.050 ? 0.000 {?} 177580.43750 21806.00000 1 {?} 0 728 {9.HG2#} 1.028 0.050 0.050 ? 0.000 {?} {9.HA} 3.640 0.050 0.050 ? 0.000 {?} 388831.75000 48752.18750 1 {?} 0 729 {9.HB} 2.163 0.050 0.050 ? 0.000 {?} {9.HN} 8.368 0.050 0.050 ? 0.000 {?} 1655301.18750 203287.25000 1 {?} 0 730 {9.HG2#} 1.028 0.050 0.050 ? 0.000 {?} {9.HN} 8.370 0.050 0.050 ? 0.000 {?} 444738.75000 57635.79297 1 {?} 0 731 {9.HA} 3.640 0.050 0.050 ? 0.000 {?} {9.HN} 8.367 0.050 0.050 ? 0.000 {?} 1121786.37500 136999.42188 1 {?} 0 732 {10.HA} 4.134 0.050 0.050 ? 0.000 {?} {10.HN} 8.371 0.050 0.050 ? 0.000 {?} 887952.06250 111479.47656 1 {?} 0 733 {10.HB#} 4.024 0.050 0.050 ? 0.000 {?} {10.HN} 8.367 0.050 0.050 ? 0.000 {?} 859246.18750 102191.52344 1 {?} 0 734 {11.HB1} 2.987 0.050 0.050 ? 0.000 {?} {11.HB2} 2.808 0.050 0.050 ? 0.000 {?} 2286503.12500 278137.25000 1 {?} 0 735 {11.HB2} 2.807 0.050 0.050 ? 0.000 {?} {11.HB1} 2.962 0.050 0.050 ? 0.000 {?} 2948895.12500 341145.00000 1 {?} 0 736 {11.HB1} 2.983 0.050 0.050 ? 0.000 {?} {11.HN} 8.146 0.050 0.050 ? 0.000 {?} 934531.62500 113996.84375 1 {?} 0 737 {11.HB2} 2.812 0.050 0.050 ? 0.000 {?} {11.HN} 8.170 0.050 0.050 ? 0.000 {?} 950759.81250 120566.05469 1 {?} 0 738 {11.HB1} 2.984 0.050 0.050 ? 0.000 {?} {12.HN} 8.059 0.050 0.050 ? 0.000 {?} 705856.00000 83774.97656 1 {?} 0 739 {11.HB2} 2.806 0.050 0.050 ? 0.000 {?} {12.HN} 8.042 0.050 0.050 ? 0.000 {?} 534254.62500 61399.10938 1 {?} 0 740 {7.HB1} 2.922 0.050 0.050 ? 0.000 {?} {8.HN} 7.980 0.050 0.050 ? 0.000 {?} 505399.68750 59910.78516 1 {?} 0 741 {7.HB2} 2.839 0.050 0.050 ? 0.000 {?} {8.HN} 7.976 0.050 0.050 ? 0.000 {?} 519900.56250 67691.87500 1 {?} 0 742 {12.HA} 3.849 0.050 0.050 ? 0.000 {?} {12.HD#} 0.877 0.050 0.050 ? 0.000 {?} 357467.87500 42303.12500 1 {?} 0 743 {12.HB#} 1.698 0.050 0.050 ? 0.000 {?} {12.HD#} 0.881 0.050 0.050 ? 0.000 {?} 5057905.00000 611244.56250 1 {?} 0 744 {12.HG} 1.571 0.050 0.050 ? 0.000 {?} {12.HD#} 0.881 0.050 0.050 ? 0.000 {?} 1211761.50000 141453.10938 1 {?} 0 745 {12.HB#} 1.717 0.050 0.050 ? 0.000 {?} {12.HA} 3.835 0.050 0.050 ? 0.000 {?} 1313914.50000 153601.70312 1 {?} 0 746 {12.HG} 1.569 0.050 0.050 ? 0.000 {?} {12.HA} 3.866 0.050 0.050 ? 0.000 {?} 488485.37500 54102.79297 1 {?} 0 747 {12.HB#} 1.706 0.050 0.050 ? 0.000 {?} {12.HN} 8.044 0.050 0.050 ? 0.000 {?} 2231489.37500 265627.18750 1 {?} 0 748 {12.HG} 1.566 0.050 0.050 ? 0.000 {?} {12.HN} 8.047 0.050 0.050 ? 0.000 {?} 958578.06250 115419.51562 1 {?} 0 749 {12.HD#} 0.877 0.050 0.050 ? 0.000 {?} {12.HN} 8.054 0.050 0.050 ? 0.000 {?} 105387.06250 14651.60840 1 {?} 0 750 {12.HA} 3.845 0.050 0.050 ? 0.000 {?} {12.HN} 8.043 0.050 0.050 ? 0.000 {?} 1426423.93750 179273.79688 1 {?} 0 751 {12.HA} 3.847 0.050 0.050 ? 0.000 {?} {13.HN} 8.476 0.050 0.050 ? 0.000 {?} 169962.25000 20518.62305 1 {?} 0 752 {13.HA} 4.179 0.050 0.050 ? 0.000 {?} {13.HN} 8.478 0.050 0.050 ? 0.000 {?} 561405.18750 68643.49219 1 {?} 0 753 {13.HB1} 3.297 0.050 0.050 ? 0.000 {?} {13.HN} 8.477 0.050 0.050 ? 0.000 {?} 870803.87500 109849.77344 1 {?} 0 754 {13.HB2} 3.185 0.050 0.050 ? 0.000 {?} {13.HN} 8.477 0.050 0.050 ? 0.000 {?} 936658.87500 115463.85938 1 {?} 0 755 {13.HB1} 3.298 0.050 0.050 ? 0.000 {?} {14.HN} 8.042 0.050 0.050 ? 0.000 {?} 770189.93750 96192.57812 1 {?} 0 756 {13.HB2} 3.185 0.050 0.050 ? 0.000 {?} {14.HN} 8.045 0.050 0.050 ? 0.000 {?} 754625.56250 92832.21094 1 {?} 0 757 {13.HB1} 3.296 0.050 0.050 ? 0.000 {?} {13.HA} 4.176 0.050 0.050 ? 0.000 {?} 1376559.56250 163517.79688 1 {?} 0 758 {13.HB2} 3.185 0.050 0.050 ? 0.000 {?} {13.HA} 4.176 0.050 0.050 ? 0.000 {?} 1479063.37500 177002.28125 1 {?} 0 759 {13.HB1} 3.297 0.050 0.050 ? 0.000 {?} {13.HB2} 3.186 0.050 0.050 ? 0.000 {?} 2220562.43750 273071.81250 1 {?} 0 760 {13.HB2} 3.183 0.050 0.050 ? 0.000 {?} {13.HB1} 3.296 0.050 0.050 ? 0.000 {?} 2152803.25000 269314.68750 1 {?} 0 761 {13.HA} 4.182 0.050 0.050 ? 0.000 {?} {13.HB2} 3.186 0.050 0.050 ? 0.000 {?} 673871.06250 81627.46875 1 {?} 0 762 {13.HA} 4.181 0.050 0.050 ? 0.000 {?} {13.HB1} 3.297 0.050 0.050 ? 0.000 {?} 617596.62500 74387.94531 1 {?} 0 763 {14.HA} 4.164 0.050 0.050 ? 0.000 {?} {14.HD#} 1.720 0.050 0.050 ? 0.000 {?} 1092845.87500 124217.72656 1 {?} 0 764 {14.HA} 4.165 0.050 0.050 ? 0.000 {?} {14.HB2} 1.971 0.050 0.050 ? 0.000 {?} 966588.62500 107044.31250 1 {?} 0 765 {14.HA} 4.164 0.050 0.050 ? 0.000 {?} {14.HG#} 1.568 0.050 0.050 ? 0.000 {?} 616974.06250 69689.06250 1 {?} 0 766 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 767 {14.HE#} 2.929 0.050 0.050 ? 0.000 {?} {14.HB1} 1.858 0.050 0.050 ? 0.000 {?} 695134.37500 82240.91406 1 {?} 0 768 {14.HE#} 2.943 0.050 0.050 ? 0.000 {?} {14.HG#} 1.548 0.050 0.050 ? 0.000 {?} 1056557.00000 119292.53125 1 {?} 0 769 {14.HA} 4.170 0.050 0.050 ? 0.000 {?} {14.HE#} 2.950 0.050 0.050 ? 0.000 {?} 481214.43750 57776.08594 1 {?} 0 770 {14.HB1} 1.863 0.050 0.050 ? 0.000 {?} {14.HD#} 1.708 0.050 0.050 ? 0.000 {?} 4223986.62500 460331.06250 1 {?} 0 771 {14.HB1} 1.875 0.050 0.050 ? 0.000 {?} {14.HE#} 2.939 0.050 0.050 ? 0.000 {?} 492683.56250 56709.73047 1 {?} 0 772 {14.HG#} 1.569 0.050 0.050 ? 0.000 {?} {14.HE#} 2.939 0.050 0.050 ? 0.000 {?} 807718.31250 93889.93750 1 {?} 0 773 {14.HD#} 1.707 0.050 0.050 ? 0.000 {?} {14.HE#} 2.940 0.050 0.050 ? 0.000 {?} 1675953.75000 183650.43750 1 {?} 0 774 {14.HB1} 1.863 0.050 0.050 ? 0.000 {?} {14.HA} 4.164 0.050 0.050 ? 0.000 {?} 2038622.00000 237683.06250 1 {?} 0 775 {14.HD#} 1.713 0.050 0.050 ? 0.000 {?} {14.HA} 4.163 0.050 0.050 ? 0.000 {?} 1305909.37500 150919.62500 1 {?} 0 776 {14.HE#} 2.950 0.050 0.050 ? 0.000 {?} {14.HA} 4.163 0.050 0.050 ? 0.000 {?} 1150182.50000 135854.98438 1 {?} 0 777 {14.HA} 4.168 0.050 0.050 ? 0.000 {?} {14.HN} 8.046 0.050 0.050 ? 0.000 {?} 1118172.31250 134318.35938 1 {?} 0 778 {14.HB2} 1.982 0.050 0.050 ? 0.000 {?} {14.HN} 8.049 0.050 0.050 ? 0.000 {?} 1595879.56250 189473.75000 1 {?} 0 779 {14.HB1} 1.875 0.050 0.050 ? 0.000 {?} {14.HN} 8.050 0.050 0.050 ? 0.000 {?} 2344889.56250 278509.75000 1 {?} 0 780 {14.HD#} 1.722 0.050 0.050 ? 0.000 {?} {14.HN} 8.048 0.050 0.050 ? 0.000 {?} 2280187.81250 271357.37500 1 {?} 0 781 {14.HG#} 1.568 0.050 0.050 ? 0.000 {?} {14.HN} 8.047 0.050 0.050 ? 0.000 {?} 958578.06250 115136.13281 1 {?} 0 782 {15.HA} 4.094 0.050 0.050 ? 0.000 {?} {15.HB1} 2.005 0.050 0.050 ? 0.000 {?} 2153753.87500 264747.56250 1 {?} 0 783 {15.HA} 4.092 0.050 0.050 ? 0.000 {?} {15.HG#} 1.558 0.050 0.050 ? 0.000 {?} 1053636.75000 126222.24219 1 {?} 0 784 {15.HA} 4.100 0.050 0.050 ? 0.000 {?} {15.HD#} 1.689 0.050 0.050 ? 0.000 {?} 1235460.50000 143508.56250 1 {?} 0 785 {15.HE#} 2.936 0.050 0.050 ? 0.000 {?} {15.HB1} 2.005 0.050 0.050 ? 0.000 {?} 551865.12500 62914.41016 1 {?} 0 786 {15.HE#} 2.944 0.050 0.050 ? 0.000 {?} {15.HD#} 1.690 0.050 0.050 ? 0.000 {?} 2673458.00000 314943.50000 1 {?} 0 787 {15.HB1} 2.006 0.050 0.050 ? 0.000 {?} {15.HG#} 1.549 0.050 0.050 ? 0.000 {?} 1626751.00000 188731.43750 1 {?} 0 788 {15.HG#} 1.552 0.050 0.050 ? 0.000 {?} {15.HB1} 2.005 0.050 0.050 ? 0.000 {?} 1597517.81250 182448.31250 1 {?} 0 789 {15.HD#} 1.693 0.050 0.050 ? 0.000 {?} {15.HB1} 2.008 0.050 0.050 ? 0.000 {?} 3816676.18750 434454.87500 1 {?} 0 790 {15.HB1} 2.008 0.050 0.050 ? 0.000 {?} {15.HD#} 1.690 0.050 0.050 ? 0.000 {?} 3150207.68750 363224.81250 1 {?} 0 791 {15.HB1} 2.006 0.050 0.050 ? 0.000 {?} {15.HE#} 2.939 0.050 0.050 ? 0.000 {?} 531138.93750 60543.31250 1 {?} 0 792 {15.HG#} 1.550 0.050 0.050 ? 0.000 {?} {15.HE#} 2.935 0.050 0.050 ? 0.000 {?} 893093.68750 103635.64844 1 {?} 0 793 {15.HD#} 1.694 0.050 0.050 ? 0.000 {?} {15.HE#} 2.947 0.050 0.050 ? 0.000 {?} 1716076.75000 188235.31250 1 {?} 0 794 {15.HB1} 2.004 0.050 0.050 ? 0.000 {?} {15.HA} 4.100 0.050 0.050 ? 0.000 {?} 2418012.12500 292047.90625 1 {?} 0 795 {15.HD#} 1.689 0.050 0.050 ? 0.000 {?} {15.HA} 4.079 0.050 0.050 ? 0.000 {?} 1941585.12500 231943.39062 1 {?} 0 796 {15.HG#} 1.563 0.050 0.050 ? 0.000 {?} {15.HA} 4.088 0.050 0.050 ? 0.000 {?} 1278483.12500 149441.01562 1 {?} 0 797 {15.HB1} 2.008 0.050 0.050 ? 0.000 {?} {15.HN} 7.817 0.050 0.050 ? 0.000 {?} 1809281.68750 229159.23438 1 {?} 0 798 {15.HD#} 1.694 0.050 0.050 ? 0.000 {?} {15.HN} 7.809 0.050 0.050 ? 0.000 {?} 1212175.50000 143679.98438 1 {?} 0 799 {15.HG#} 1.565 0.050 0.050 ? 0.000 {?} {15.HN} 7.810 0.050 0.050 ? 0.000 {?} 691154.37500 81492.44531 1 {?} 0 800 {15.HA} 4.096 0.050 0.050 ? 0.000 {?} {15.HN} 7.820 0.050 0.050 ? 0.000 {?} 1080238.50000 139061.85938 1 {?} 0 801 {18.HA#} 3.914 0.050 0.050 ? 0.000 {?} {18.HN} 7.813 0.050 0.050 ? 0.000 {?} 2862206.06250 345868.43750 1 {?} 0 802 {19.HN} 7.946 0.050 0.050 ? 0.000 {?} {16.HA} 3.762 0.050 0.050 ? 0.000 {?} 351718.75000 42449.57812 1 {?} 0 803 {8.HN} 7.978 0.050 0.050 ? 0.000 {?} {5.HA} 3.744 0.050 0.050 ? 0.000 {?} 522607.18750 66625.12500 1 {?} 0 804 {16.HN} 8.059 0.050 0.050 ? 0.000 {?} {16.HB} 1.885 0.050 0.050 ? 0.000 {?} 2102951.62500 240760.12500 1 {?} 0 805 {16.HB} 1.881 0.050 0.050 ? 0.000 {?} {16.HG2#} 1.194 0.050 0.050 ? 0.000 {?} 729012.43750 90701.75781 1 {?} 0 806 {16.HG2#} 1.189 0.050 0.050 ? 0.000 {?} {16.HA} 3.769 0.050 0.050 ? 0.000 {?} 701391.68750 90277.44531 1 {?} 0 807 {16.HB} 1.881 0.050 0.050 ? 0.000 {?} {16.HA} 3.759 0.050 0.050 ? 0.000 {?} 1874287.43750 228502.78125 1 {?} 0 808 {16.HG2#} 1.190 0.050 0.050 ? 0.000 {?} {16.HN} 8.057 0.050 0.050 ? 0.000 {?} 161414.00000 18864.18750 1 {?} 0 809 {16.HA} 3.764 0.050 0.050 ? 0.000 {?} {16.HN} 8.053 0.050 0.050 ? 0.000 {?} 1591905.00000 193628.26562 1 {?} 0 810 {17.HA} 3.930 0.050 0.050 ? 0.000 {?} {17.HB2} 2.028 0.050 0.050 ? 0.000 {?} 1350296.62500 159818.82812 1 {?} 0 811 {17.HA} 3.931 0.050 0.050 ? 0.000 {?} {17.HB1} 1.917 0.050 0.050 ? 0.000 {?} 2019950.81250 263452.31250 1 {?} 0 812 {17.HA} 3.935 0.050 0.050 ? 0.000 {?} {17.HD#} 1.694 0.050 0.050 ? 0.000 {?} 2176295.31250 278364.93750 1 {?} 0 813 {17.HA} 3.933 0.050 0.050 ? 0.000 {?} {17.HG#} 1.554 0.050 0.050 ? 0.000 {?} 1862668.06250 218807.62500 1 {?} 0 814 {17.HA} 3.930 0.050 0.050 ? 0.000 {?} {17.HE#} 2.840 0.050 0.050 ? 0.000 {?} 164372.06250 18239.98242 1 {?} 0 815 {17.HE#} 2.856 0.050 0.050 ? 0.000 {?} {17.HB2} 2.029 0.050 0.050 ? 0.000 {?} 298170.25000 33082.50000 1 {?} 0 816 {17.HE#} 2.861 0.050 0.050 ? 0.000 {?} {17.HB1} 1.901 0.050 0.050 ? 0.000 {?} 236775.06250 25770.68750 1 {?} 0 817 {17.HE#} 2.861 0.050 0.050 ? 0.000 {?} {17.HD#} 1.697 0.050 0.050 ? 0.000 {?} 1602308.93750 195745.84375 1 {?} 0 818 {17.HE#} 2.865 0.050 0.050 ? 0.000 {?} {17.HG#} 1.528 0.050 0.050 ? 0.000 {?} 1070671.43750 132102.90625 1 {?} 0 819 {17.HB2} 2.034 0.050 0.050 ? 0.000 {?} {17.HA} 3.930 0.050 0.050 ? 0.000 {?} 954771.56250 120166.00000 1 {?} 0 820 {17.HE#} 2.855 0.050 0.050 ? 0.000 {?} {17.HA} 3.930 0.050 0.050 ? 0.000 {?} 248823.68750 29546.06250 1 {?} 0 821 {17.HA} 3.937 0.050 0.050 ? 0.000 {?} {17.HN} 8.047 0.050 0.050 ? 0.000 {?} 1394052.87500 170570.95312 1 {?} 0 822 {17.HB1} 1.900 0.050 0.050 ? 0.000 {?} {17.HN} 8.048 0.050 0.050 ? 0.000 {?} 1810073.50000 213767.37500 1 {?} 0 823 {17.HD#} 1.682 0.050 0.050 ? 0.000 {?} {17.HN} 8.046 0.050 0.050 ? 0.000 {?} 1942074.31250 231466.93750 1 {?} 0 824 {17.HG#} 1.552 0.050 0.050 ? 0.000 {?} {17.HN} 8.047 0.050 0.050 ? 0.000 {?} 812539.06250 97972.19531 1 {?} 0 825 {19.HB2} 2.018 0.050 0.050 ? 0.000 {?} {19.HG#} 2.433 0.050 0.050 ? 0.000 {?} 1413949.87500 168693.32812 1 {?} 0 826 {20.HG#} 1.458 0.050 0.050 ? 0.000 {?} {20.HE#} 2.954 0.050 0.050 ? 0.000 {?} 465739.62500 54243.50000 1 {?} 0 827 {20.HD#} 1.667 0.050 0.050 ? 0.000 {?} {20.HE#} 2.951 0.050 0.050 ? 0.000 {?} 3241344.62500 385174.06250 1 {?} 0 828 {20.HB1} 1.855 0.050 0.050 ? 0.000 {?} {20.HE#} 2.954 0.050 0.050 ? 0.000 {?} 400770.68750 46174.00000 1 {?} 0 829 {20.HG#} 1.450 0.050 0.050 ? 0.000 {?} {20.HA} 4.226 0.050 0.050 ? 0.000 {?} 382348.56250 46882.73438 1 {?} 0 830 {20.HD#} 1.670 0.050 0.050 ? 0.000 {?} {20.HA} 4.215 0.050 0.050 ? 0.000 {?} 772220.68750 84506.41406 1 {?} 0 831 {20.HB2} 1.765 0.050 0.050 ? 0.000 {?} {20.HA} 4.234 0.050 0.050 ? 0.000 {?} 864068.37500 97455.43750 1 {?} 0 832 {20.HB1} 1.857 0.050 0.050 ? 0.000 {?} {20.HA} 4.219 0.050 0.050 ? 0.000 {?} 1184045.37500 131024.26562 1 {?} 0 833 {20.HG#} 1.451 0.050 0.050 ? 0.000 {?} {20.HN} 8.148 0.050 0.050 ? 0.000 {?} 296998.75000 37900.98047 1 {?} 0 834 {20.HB2} 1.760 0.050 0.050 ? 0.000 {?} {20.HN} 8.142 0.050 0.050 ? 0.000 {?} 897465.18750 106003.68750 1 {?} 0 835 {20.HB1} 1.860 0.050 0.050 ? 0.000 {?} {20.HN} 8.155 0.050 0.050 ? 0.000 {?} 873082.18750 101155.15625 1 {?} 0 836 {20.HA} 4.226 0.050 0.050 ? 0.000 {?} {20.HN} 8.148 0.050 0.050 ? 0.000 {?} 457399.93750 55294.75000 1 {?} 0 837 {20.HE#} 2.962 0.050 0.050 ? 0.000 {?} {20.HA} 4.219 0.050 0.050 ? 0.000 {?} 442611.31250 48781.02734 1 {?} 0 838 {15.HN} 7.822 0.050 0.050 ? 0.000 {?} {14.HN} 8.049 0.050 0.050 ? 0.000 {?} 2356975.81250 287488.93750 1 {?} 0 839 {17.HN} 8.049 0.050 0.050 ? 0.000 {?} {18.HN} 7.819 0.050 0.050 ? 0.000 {?} 1824529.81250 221458.90625 1 {?} 0 840 {7.HD21} 7.776 0.050 0.050 ? 0.000 {?} {7.HD22} 6.893 0.050 0.050 ? 0.000 {?} 5868672.75000 752901.81250 1 {?} 0 841 {11.HD21} 7.703 0.050 0.050 ? 0.000 {?} {11.HD22} 6.924 0.050 0.050 ? 0.000 {?} 5673008.56250 717362.18750 1 {?} 0 842 {7.HD22} 6.891 0.050 0.050 ? 0.000 {?} {7.HD21} 7.775 0.050 0.050 ? 0.000 {?} 6467588.06250 826298.68750 1 {?} 0 843 {11.HD22} 6.924 0.050 0.050 ? 0.000 {?} {11.HD21} 7.703 0.050 0.050 ? 0.000 {?} 6176433.37500 784014.93750 1 {?} 0 844 {10.HN} 8.367 0.050 0.050 ? 0.000 {?} {7.HA} 4.486 0.050 0.050 ? 0.000 {?} 212819.93750 26050.12695 1 {?} 0 845 {15.HN} 7.824 0.050 0.050 ? 0.000 {?} {14.HA} 4.162 0.050 0.050 ? 0.000 {?} 645980.37500 89691.72656 1 {?} 0 846 {19.HN} 7.948 0.050 0.050 ? 0.000 {?} {15.HA} 4.097 0.050 0.050 ? 0.000 {?} 240541.00000 28213.62500 1 {?} 0 847 {13.HB2} 3.181 0.050 0.050 ? 0.000 {?} {12.HB2} 1.725 0.050 0.050 ? 0.000 {?} 388416.75000 46126.44531 1 {?} 0 848 {12.HA} 3.845 0.050 0.050 ? 0.000 {?} {11.HA} 4.507 0.050 0.050 ? 0.000 {?} 181031.50000 24188.43164 1 {?} 0 849 {9.HB} 2.169 0.050 0.050 ? 0.000 {?} {10.HA} 4.140 0.050 0.050 ? 0.000 {?} 370139.25000 42280.68750 1 {?} 0 850 {10.HB1} 4.021 0.050 0.050 ? 0.000 {?} {7.HA} 4.479 0.050 0.050 ? 0.000 {?} 575306.43750 68170.96094 1 {?} 0 851 {8.HA} 4.165 0.050 0.050 ? 0.000 {?} {7.HA} 4.498 0.050 0.050 ? 0.000 {?} 318218.56250 37465.68750 1 {?} 0 852 {10.HB2} 4.028 0.050 0.050 ? 0.000 {?} {7.HB2} 2.828 0.050 0.050 ? 0.000 {?} 169298.68750 19309.49023 1 {?} 0 853 {9.HA} 3.640 0.050 0.050 ? 0.000 {?} {8.HB1} 1.855 0.050 0.050 ? 0.000 {?} 512261.62500 59940.51172 1 {?} 0 854 {9.HA} 3.639 0.050 0.050 ? 0.000 {?} {12.HB1} 1.722 0.050 0.050 ? 0.000 {?} 490953.37500 54151.73047 1 {?} 0 855 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 856 {4.HB1} 2.786 0.050 0.050 ? 0.000 {?} {5.HB} 2.031 0.050 0.050 ? 0.000 {?} 502502.37500 59402.85938 1 {?} 0 857 {14.HB2} 1.976 0.050 0.050 ? 0.000 {?} {13.HB1} 3.300 0.050 0.050 ? 0.000 {?} 154646.18750 17820.68750 1 {?} 0 858 {11.HB1} 2.976 0.050 0.050 ? 0.000 {?} {9.HA} 3.638 0.050 0.050 ? 0.000 {?} 215818.93750 25032.31250 1 {?} 0 859 {11.HB1} 2.979 0.050 0.050 ? 0.000 {?} {12.HA} 3.843 0.050 0.050 ? 0.000 {?} 322921.93750 37647.01953 1 {?} 0 860 {11.HB1} 2.978 0.050 0.050 ? 0.000 {?} {10.HB2} 4.007 0.050 0.050 ? 0.000 {?} 275667.68750 33214.32031 1 {?} 0 861 {13.HB2} 3.192 0.050 0.050 ? 0.000 {?} {10.HB1} 4.027 0.050 0.050 ? 0.000 {?} 170107.56250 20397.76367 1 {?} 0 862 {9.HB} 2.167 0.050 0.050 ? 0.000 {?} {6.HA} 3.755 0.050 0.050 ? 0.000 {?} 707204.56250 84195.37500 1 {?} 0 863 {15.HB2} 1.879 0.050 0.050 ? 0.000 {?} {12.HA} 3.848 0.050 0.050 ? 0.000 {?} 510871.25000 54854.25000 1 {?} 0 864 {14.HB1} 1.863 0.050 0.050 ? 0.000 {?} {11.HA} 4.500 0.050 0.050 ? 0.000 {?} 368915.37500 43151.03516 1 {?} 0 865 {7.HB1} 2.922 0.050 0.050 ? 0.000 {?} {7.HD22} 6.897 0.050 0.050 ? 0.000 {?} 447148.18750 55016.83984 1 {?} 0 866 {7.HB2} 2.837 0.050 0.050 ? 0.000 {?} {7.HD22} 6.899 0.050 0.050 ? 0.000 {?} 490157.37500 60329.80469 1 {?} 0 867 {11.HB2} 2.809 0.050 0.050 ? 0.000 {?} {11.HD22} 6.915 0.050 0.050 ? 0.000 {?} 514679.06250 61397.25000 1 {?} 0 868 {11.HB1} 2.972 0.050 0.050 ? 0.000 {?} {11.HD22} 6.918 0.050 0.050 ? 0.000 {?} 352330.31250 43870.31641 1 {?} 0 869 {13.HB1} 3.297 0.050 0.050 ? 0.000 {?} {?} 7.208 0.050 0.050 ? 0.000 {?} 707869.12500 88520.05469 1 {?} 0 870 {13.HB2} 3.184 0.050 0.050 ? 0.000 {?} {?} 7.209 0.050 0.050 ? 0.000 {?} 690323.37500 86248.53906 1 {?} 0 871 {13.HA} 4.182 0.050 0.050 ? 0.000 {?} {?} 7.209 0.050 0.050 ? 0.000 {?} 492738.12500 62043.62109 1 {?} 0 872 {5.HN} 7.775 0.050 0.050 ? 0.000 {?} {4.HB#} 2.795 0.050 0.050 ? 0.000 {?} 1640006.62500 196072.29688 1 {?} 0 873 {7.HN} 8.199 0.050 0.050 ? 0.000 {?} {6.HB1} 2.004 0.050 0.050 ? 0.000 {?} 505783.68750 59515.18750 1 {?} 0 874 {7.HN} 8.199 0.050 0.050 ? 0.000 {?} {6.HB2} 1.860 0.050 0.050 ? 0.000 {?} 459670.00000 54620.43750 1 {?} 0 875 {7.HN} 8.199 0.050 0.050 ? 0.000 {?} {6.HD#} 1.695 0.050 0.050 ? 0.000 {?} 325273.12500 37878.43750 1 {?} 0 876 {10.HN} 8.365 0.050 0.050 ? 0.000 {?} {8.HB2} 2.037 0.050 0.050 ? 0.000 {?} 194285.87500 23646.04883 1 {?} 0 877 {9.HN} 8.370 0.050 0.050 ? 0.000 {?} {8.HB1} 1.879 0.050 0.050 ? 0.000 {?} 223850.87500 26595.59766 1 {?} 0 878 {9.HN} 8.368 0.050 0.050 ? 0.000 {?} {8.HD#} 1.681 0.050 0.050 ? 0.000 {?} 140615.68750 15982.75000 1 {?} 0 879 {13.HB2} 3.188 0.050 0.050 ? 0.000 {?} {11.HA} 4.503 0.050 0.050 ? 0.000 {?} 128064.87500 15104.50000 1 {?} 0 880 {15.HB1} 2.003 0.050 0.050 ? 0.000 {?} {12.HA} 3.848 0.050 0.050 ? 0.000 {?} 761779.87500 87007.75000 1 {?} 0 881 {14.HB1} 1.869 0.050 0.050 ? 0.000 {?} {13.HB1} 3.298 0.050 0.050 ? 0.000 {?} 204449.06250 23546.81250 1 {?} 0 882 {9.HA} 3.640 0.050 0.050 ? 0.000 {?} {11.HB2} 2.826 0.050 0.050 ? 0.000 {?} 107277.68750 12323.56250 1 {?} 0 883 {?} 7.208 0.050 0.050 ? 0.000 {?} {13.HA} 4.180 0.050 0.050 ? 0.000 {?} 2006871.12500 247446.06250 1 {?} 0 884 {11.HD22} 6.925 0.050 0.050 ? 0.000 {?} {11.HA} 4.495 0.050 0.050 ? 0.000 {?} 278150.06250 33942.06250 1 {?} 0 885 {7.HD22} 6.893 0.050 0.050 ? 0.000 {?} {7.HA} 4.484 0.050 0.050 ? 0.000 {?} 482928.37500 60302.31250 1 {?} 0 886 {21.H'} 7.453 0.050 0.050 ? 0.000 {?} {21.H} 7.112 0.050 0.050 ? 0.000 {?} 10903944.87500 1396474.00000 1 {?} 0 887 {21.H} 7.113 0.050 0.050 ? 0.000 {?} {21.H'} 7.449 0.050 0.050 ? 0.000 {?} 10892076.12500 1388998.87500 1 {?} 0 888 {21.H'} 7.455 0.050 0.050 ? 0.000 {?} {20.HA} 4.227 0.050 0.050 ? 0.000 {?} 551842.62500 69346.37500 1 {?} 0 889 {21.H'} 7.453 0.050 0.050 ? 0.000 {?} {20.HB2} 1.757 0.050 0.050 ? 0.000 {?} 178075.31250 22050.75000 1 {?} 0 890 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 891 {?} 7.213 0.050 0.050 ? 0.000 {?} {14.HG#} 1.547 0.050 0.050 ? 0.000 {?} 1407288.31250 169323.06250 1 {?} 0 892 {?} 7.211 0.050 0.050 ? 0.000 {?} {14.HD#} 1.724 0.050 0.050 ? 0.000 {?} 1104786.62500 133069.87500 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 2 folded 16.021 ppm . . . 4.717 . . 30891 1 2 . . H 1 H 1 folded 16.021 ppm . . . 4.717 . . 30891 1 stop_ save_