data_30892 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30892 _Entry.Title ; NMR Structure of Schistocin-2 antimicrobial peptide in presence of DPC-d38 micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-26 _Entry.Accession_date 2021-03-26 _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. . . 30892 2 M. 'De Magalhaes' M. T.Q. . . 30892 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30892 'antimicrobial peptide' . 30892 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30892 spectral_peak_list 1 30892 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 48 30892 '1H chemical shifts' 122 30892 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 2021-03-26 update BMRB 'update entry citation' 30892 1 . . 2021-09-07 2021-03-26 original author 'original release' 30892 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7M73 'BMRB Entry Tracking System' 30892 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30892 _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 . . . . 30892 1 2 E. Alves . . . . 30892 1 3 C. Ferreira C. S. . . 30892 1 4 A. Ferreira-Silva A. . . . 30892 1 5 A. Goes-Neto A. . . . 30892 1 6 R. Verly R. M. . . 30892 1 7 L. Liao L. M. . . 30892 1 8 S. Oliveira S. C. . . 30892 1 9 M. 'de Magalhaes' . . . . 30892 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30892 _Assembly.ID 1 _Assembly.Name 'Schistocin-2 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 . . . . . . 30892 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30892 _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 ; GILDIKNKVSNLFKKIKX ; _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 18 _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 1961.438 _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 . 30892 1 2 . ILE . 30892 1 3 . LEU . 30892 1 4 . ASP . 30892 1 5 . ILE . 30892 1 6 . LYS . 30892 1 7 . ASN . 30892 1 8 . LYS . 30892 1 9 . VAL . 30892 1 10 . SER . 30892 1 11 . ASN . 30892 1 12 . LEU . 30892 1 13 . PHE . 30892 1 14 . LYS . 30892 1 15 . LYS . 30892 1 16 . ILE . 30892 1 17 . LYS . 30892 1 18 . NH2 . 30892 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 30892 1 . ILE 2 2 30892 1 . LEU 3 3 30892 1 . ASP 4 4 30892 1 . ILE 5 5 30892 1 . LYS 6 6 30892 1 . ASN 7 7 30892 1 . LYS 8 8 30892 1 . VAL 9 9 30892 1 . SER 10 10 30892 1 . ASN 11 11 30892 1 . LEU 12 12 30892 1 . PHE 13 13 30892 1 . LYS 14 14 30892 1 . LYS 15 15 30892 1 . ILE 16 16 30892 1 . LYS 17 17 30892 1 . NH2 18 18 30892 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 30892 _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 . . . . . . . . . . . . . 30892 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 30892 _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' . . . . . . . . . . . . . . . . 30892 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 30892 _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 30892 NH2 N SMILES ACDLabs 10.04 30892 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30892 NH2 [NH2] SMILES CACTVS 3.341 30892 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30892 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30892 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30892 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 30892 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 . 30892 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30892 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30892 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 . 30892 NH2 2 . SING N HN2 N N 2 . 30892 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30892 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 % DSS, 90 % Buffer, 2 mM peptide, 200 mM DPC, 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 DSS 'natural abundance' . . . . . . 0.5 . . % . . . . 30892 1 2 Buffer 'natural abundance' . . . . . . 90 . . % . . . . 30892 1 3 peptide 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 30892 1 4 DPC 'natural abundance' . . . . . . 200 . . mM . . . . 30892 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 30892 _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 30892 1 pH 6.2 . pH 30892 1 pressure 1 . atm 30892 1 temperature 300 . K 30892 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30892 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30892 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30892 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30892 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30892 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30892 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30892 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30892 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30892 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30892 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version . _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' . . 30892 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30892 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 30892 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'UFG - Chemistry Institute' _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 30892 _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 . . . 30892 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 30892 _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 . . . . . . . . . . . . . . . . . 30892 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30892 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30892 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 30892 _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 0 external direct 0.2514 . . . . . 30892 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . 30892 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 30892 _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' . . . 30892 1 2 '2D 1H-1H NOESY' . . . 30892 1 3 '2D 1H-13C HSQC' . . . 30892 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 9.3499 . . . . . . . A 2 ILE H . 30892 1 2 . 1 . 1 2 2 ILE HA H 1 3.9290 . . . . . . . A 2 ILE HA . 30892 1 3 . 1 . 1 2 2 ILE HB H 1 1.9216 . . . . . . . A 2 ILE HB . 30892 1 4 . 1 . 1 2 2 ILE HG12 H 1 1.3146 . . . . . . . A 2 ILE HG12 . 30892 1 5 . 1 . 1 2 2 ILE HG13 H 1 1.5796 . . . . . . . A 2 ILE HG13 . 30892 1 6 . 1 . 1 2 2 ILE HG21 H 1 0.9699 . . . . . . . A 2 ILE HG21 . 30892 1 7 . 1 . 1 2 2 ILE HG22 H 1 0.9699 . . . . . . . A 2 ILE HG22 . 30892 1 8 . 1 . 1 2 2 ILE HG23 H 1 0.9699 . . . . . . . A 2 ILE HG23 . 30892 1 9 . 1 . 1 2 2 ILE CA C 13 63.7203 . . . . . . . A 2 ILE CA . 30892 1 10 . 1 . 1 2 2 ILE CB C 13 38.1678 . . . . . . . A 2 ILE CB . 30892 1 11 . 1 . 1 2 2 ILE CG2 C 13 17.9174 . . . . . . . A 2 ILE CG2 . 30892 1 12 . 1 . 1 3 3 LEU H H 1 8.6805 . . . . . . . A 3 LEU H . 30892 1 13 . 1 . 1 3 3 LEU HA H 1 4.0803 . . . . . . . A 3 LEU HA . 30892 1 14 . 1 . 1 3 3 LEU HB2 H 1 1.7134 . . . . . . . A 3 LEU HB2 . 30892 1 15 . 1 . 1 3 3 LEU HB3 H 1 1.7134 . . . . . . . A 3 LEU HB3 . 30892 1 16 . 1 . 1 3 3 LEU HG H 1 1.5771 . . . . . . . A 3 LEU HG . 30892 1 17 . 1 . 1 3 3 LEU CA C 13 57.8123 . . . . . . . A 3 LEU CA . 30892 1 18 . 1 . 1 3 3 LEU CB C 13 41.1922 . . . . . . . A 3 LEU CB . 30892 1 19 . 1 . 1 3 3 LEU CG C 13 28.9717 . . . . . . . A 3 LEU CG . 30892 1 20 . 1 . 1 4 4 ASP H H 1 7.7376 . . . . . . . A 4 ASP H . 30892 1 21 . 1 . 1 4 4 ASP HA H 1 4.4951 . . . . . . . A 4 ASP HA . 30892 1 22 . 1 . 1 4 4 ASP HB2 H 1 2.9400 . . . . . . . A 4 ASP HB2 . 30892 1 23 . 1 . 1 4 4 ASP HB3 H 1 2.7806 . . . . . . . A 4 ASP HB3 . 30892 1 24 . 1 . 1 4 4 ASP CA C 13 56.2591 . . . . . . . A 4 ASP CA . 30892 1 25 . 1 . 1 4 4 ASP CB C 13 42.0538 . . . . . . . A 4 ASP CB . 30892 1 26 . 1 . 1 5 5 ILE H H 1 7.7845 . . . . . . . A 5 ILE H . 30892 1 27 . 1 . 1 5 5 ILE HA H 1 3.7478 . . . . . . . A 5 ILE HA . 30892 1 28 . 1 . 1 5 5 ILE HB H 1 2.0375 . . . . . . . A 5 ILE HB . 30892 1 29 . 1 . 1 5 5 ILE HG21 H 1 0.8952 . . . . . . . A 5 ILE HG21 . 30892 1 30 . 1 . 1 5 5 ILE HG22 H 1 0.8952 . . . . . . . A 5 ILE HG22 . 30892 1 31 . 1 . 1 5 5 ILE HG23 H 1 0.8952 . . . . . . . A 5 ILE HG23 . 30892 1 32 . 1 . 1 5 5 ILE CA C 13 64.3644 . . . . . . . A 5 ILE CA . 30892 1 33 . 1 . 1 5 5 ILE CB C 13 37.8263 . . . . . . . A 5 ILE CB . 30892 1 34 . 1 . 1 5 5 ILE CG2 C 13 17.6864 . . . . . . . A 5 ILE CG2 . 30892 1 35 . 1 . 1 6 6 LYS H H 1 8.4032 . . . . . . . A 6 LYS H . 30892 1 36 . 1 . 1 6 6 LYS HA H 1 3.7676 . . . . . . . A 6 LYS HA . 30892 1 37 . 1 . 1 6 6 LYS HB2 H 1 2.0140 . . . . . . . A 6 LYS HB2 . 30892 1 38 . 1 . 1 6 6 LYS HB3 H 1 2.0140 . . . . . . . A 6 LYS HB3 . 30892 1 39 . 1 . 1 6 6 LYS HG2 H 1 1.5196 . . . . . . . A 6 LYS HG2 . 30892 1 40 . 1 . 1 6 6 LYS HG3 H 1 1.5196 . . . . . . . A 6 LYS HG3 . 30892 1 41 . 1 . 1 6 6 LYS HD2 H 1 1.7414 . . . . . . . A 6 LYS HD2 . 30892 1 42 . 1 . 1 6 6 LYS HD3 H 1 1.8635 . . . . . . . A 6 LYS HD3 . 30892 1 43 . 1 . 1 6 6 LYS HE2 H 1 2.8630 . . . . . . . A 6 LYS HE2 . 30892 1 44 . 1 . 1 6 6 LYS HE3 H 1 2.8630 . . . . . . . A 6 LYS HE3 . 30892 1 45 . 1 . 1 6 6 LYS CA C 13 60.9108 . . . . . . . A 6 LYS CA . 30892 1 46 . 1 . 1 6 6 LYS CB C 13 32.5827 . . . . . . . A 6 LYS CB . 30892 1 47 . 1 . 1 6 6 LYS CG C 13 25.3508 . . . . . . . A 6 LYS CG . 30892 1 48 . 1 . 1 6 6 LYS CD C 13 27.1102 . . . . . . . A 6 LYS CD . 30892 1 49 . 1 . 1 7 7 ASN H H 1 8.2007 . . . . . . . A 7 ASN H . 30892 1 50 . 1 . 1 7 7 ASN HA H 1 4.4839 . . . . . . . A 7 ASN HA . 30892 1 51 . 1 . 1 7 7 ASN HB2 H 1 2.9283 . . . . . . . A 7 ASN HB2 . 30892 1 52 . 1 . 1 7 7 ASN HB3 H 1 2.8459 . . . . . . . A 7 ASN HB3 . 30892 1 53 . 1 . 1 7 7 ASN HD21 H 1 7.7842 . . . . . . . A 7 ASN HD21 . 30892 1 54 . 1 . 1 7 7 ASN HD22 H 1 6.8971 . . . . . . . A 7 ASN HD22 . 30892 1 55 . 1 . 1 7 7 ASN CA C 13 55.9101 . . . . . . . A 7 ASN CA . 30892 1 56 . 1 . 1 7 7 ASN CB C 13 38.1981 . . . . . . . A 7 ASN CB . 30892 1 57 . 1 . 1 8 8 LYS H H 1 7.9763 . . . . . . . A 8 LYS H . 30892 1 58 . 1 . 1 8 8 LYS HA H 1 4.1705 . . . . . . . A 8 LYS HA . 30892 1 59 . 1 . 1 8 8 LYS HB2 H 1 2.0250 . . . . . . . A 8 LYS HB2 . 30892 1 60 . 1 . 1 8 8 LYS HB3 H 1 2.0250 . . . . . . . A 8 LYS HB3 . 30892 1 61 . 1 . 1 8 8 LYS HG2 H 1 1.5102 . . . . . . . A 8 LYS HG2 . 30892 1 62 . 1 . 1 8 8 LYS HG3 H 1 1.5102 . . . . . . . A 8 LYS HG3 . 30892 1 63 . 1 . 1 8 8 LYS HD2 H 1 1.8644 . . . . . . . A 8 LYS HD2 . 30892 1 64 . 1 . 1 8 8 LYS HD3 H 1 1.6714 . . . . . . . A 8 LYS HD3 . 30892 1 65 . 1 . 1 8 8 LYS HE2 H 1 2.9480 . . . . . . . A 8 LYS HE2 . 30892 1 66 . 1 . 1 8 8 LYS HE3 H 1 2.9480 . . . . . . . A 8 LYS HE3 . 30892 1 67 . 1 . 1 8 8 LYS CA C 13 59.5663 . . . . . . . A 8 LYS CA . 30892 1 68 . 1 . 1 8 8 LYS CB C 13 32.2367 . . . . . . . A 8 LYS CB . 30892 1 69 . 1 . 1 8 8 LYS CG C 13 25.6681 . . . . . . . A 8 LYS CG . 30892 1 70 . 1 . 1 8 8 LYS CD C 13 27.0941 . . . . . . . A 8 LYS CD . 30892 1 71 . 1 . 1 9 9 VAL H H 1 8.3581 . . . . . . . A 9 VAL H . 30892 1 72 . 1 . 1 9 9 VAL HA H 1 3.6497 . . . . . . . A 9 VAL HA . 30892 1 73 . 1 . 1 9 9 VAL HB H 1 2.1750 . . . . . . . A 9 VAL HB . 30892 1 74 . 1 . 1 9 9 VAL HG11 H 1 0.8985 . . . . . . . A 9 VAL HG11 . 30892 1 75 . 1 . 1 9 9 VAL HG12 H 1 0.8985 . . . . . . . A 9 VAL HG12 . 30892 1 76 . 1 . 1 9 9 VAL HG13 H 1 0.8985 . . . . . . . A 9 VAL HG13 . 30892 1 77 . 1 . 1 9 9 VAL HG21 H 1 1.0350 . . . . . . . A 9 VAL HG21 . 30892 1 78 . 1 . 1 9 9 VAL HG22 H 1 1.0350 . . . . . . . A 9 VAL HG22 . 30892 1 79 . 1 . 1 9 9 VAL HG23 H 1 1.0350 . . . . . . . A 9 VAL HG23 . 30892 1 80 . 1 . 1 9 9 VAL CA C 13 66.7352 . . . . . . . A 9 VAL CA . 30892 1 81 . 1 . 1 9 9 VAL CB C 13 31.4027 . . . . . . . A 9 VAL CB . 30892 1 82 . 1 . 1 9 9 VAL CG1 C 13 22.1070 . . . . . . . A 9 VAL CG1 . 30892 1 83 . 1 . 1 9 9 VAL CG2 C 13 22.9689 . . . . . . . A 9 VAL CG2 . 30892 1 84 . 1 . 1 10 10 SER H H 1 8.3724 . . . . . . . A 10 SER H . 30892 1 85 . 1 . 1 10 10 SER HA H 1 4.1364 . . . . . . . A 10 SER HA . 30892 1 86 . 1 . 1 10 10 SER HB2 H 1 4.0396 . . . . . . . A 10 SER HB2 . 30892 1 87 . 1 . 1 10 10 SER HB3 H 1 4.0015 . . . . . . . A 10 SER HB3 . 30892 1 88 . 1 . 1 10 10 SER CA C 13 58.5137 . . . . . . . A 10 SER CA . 30892 1 89 . 1 . 1 10 10 SER CB C 13 62.6223 . . . . . . . A 10 SER CB . 30892 1 90 . 1 . 1 11 11 ASN H H 1 8.1171 . . . . . . . A 11 ASN H . 30892 1 91 . 1 . 1 11 11 ASN HA H 1 4.5063 . . . . . . . A 11 ASN HA . 30892 1 92 . 1 . 1 11 11 ASN HB2 H 1 2.9700 . . . . . . . A 11 ASN HB2 . 30892 1 93 . 1 . 1 11 11 ASN HB3 H 1 2.8090 . . . . . . . A 11 ASN HB3 . 30892 1 94 . 1 . 1 11 11 ASN HD21 H 1 7.7049 . . . . . . . A 11 ASN HD21 . 30892 1 95 . 1 . 1 11 11 ASN HD22 H 1 6.9235 . . . . . . . A 11 ASN HD22 . 30892 1 96 . 1 . 1 11 11 ASN CA C 13 56.7733 . . . . . . . A 11 ASN CA . 30892 1 97 . 1 . 1 11 11 ASN CB C 13 38.5104 . . . . . . . A 11 ASN CB . 30892 1 98 . 1 . 1 12 12 LEU H H 1 8.0106 . . . . . . . A 12 LEU H . 30892 1 99 . 1 . 1 12 12 LEU HA H 1 4.1405 . . . . . . . A 12 LEU HA . 30892 1 100 . 1 . 1 12 12 LEU HB2 H 1 1.8459 . . . . . . . A 12 LEU HB2 . 30892 1 101 . 1 . 1 12 12 LEU HB3 H 1 1.8459 . . . . . . . A 12 LEU HB3 . 30892 1 102 . 1 . 1 12 12 LEU HG H 1 1.7564 . . . . . . . A 12 LEU HG . 30892 1 103 . 1 . 1 12 12 LEU CA C 13 57.8103 . . . . . . . A 12 LEU CA . 30892 1 104 . 1 . 1 12 12 LEU CB C 13 41.7989 . . . . . . . A 12 LEU CB . 30892 1 105 . 1 . 1 13 13 PHE H H 1 8.4054 . . . . . . . A 13 PHE H . 30892 1 106 . 1 . 1 13 13 PHE HA H 1 4.1910 . . . . . . . A 13 PHE HA . 30892 1 107 . 1 . 1 13 13 PHE HB2 H 1 3.2787 . . . . . . . A 13 PHE HB2 . 30892 1 108 . 1 . 1 13 13 PHE HB3 H 1 3.1809 . . . . . . . A 13 PHE HB3 . 30892 1 109 . 1 . 1 13 13 PHE HD1 H 1 7.2217 . . . . . . . A 13 PHE HD1 . 30892 1 110 . 1 . 1 13 13 PHE HD2 H 1 7.2217 . . . . . . . A 13 PHE HD2 . 30892 1 111 . 1 . 1 13 13 PHE HE1 H 1 7.2271 . . . . . . . A 13 PHE HE1 . 30892 1 112 . 1 . 1 13 13 PHE HE2 H 1 7.2271 . . . . . . . A 13 PHE HE2 . 30892 1 113 . 1 . 1 13 13 PHE HZ H 1 7.1965 . . . . . . . A 13 PHE HZ . 30892 1 114 . 1 . 1 13 13 PHE CA C 13 61.3644 . . . . . . . A 13 PHE CA . 30892 1 115 . 1 . 1 13 13 PHE CB C 13 38.9854 . . . . . . . A 13 PHE CB . 30892 1 116 . 1 . 1 13 13 PHE CD2 C 13 132.3416 . . . . . . . A 13 PHE CD2 . 30892 1 117 . 1 . 1 13 13 PHE CE2 C 13 131.4238 . . . . . . . A 13 PHE CE2 . 30892 1 118 . 1 . 1 13 13 PHE CZ C 13 129.6063 . . . . . . . A 13 PHE CZ . 30892 1 119 . 1 . 1 14 14 LYS H H 1 7.9581 . . . . . . . A 14 LYS H . 30892 1 120 . 1 . 1 14 14 LYS HA H 1 3.9142 . . . . . . . A 14 LYS HA . 30892 1 121 . 1 . 1 14 14 LYS HB2 H 1 1.9501 . . . . . . . A 14 LYS HB2 . 30892 1 122 . 1 . 1 14 14 LYS HB3 H 1 1.9501 . . . . . . . A 14 LYS HB3 . 30892 1 123 . 1 . 1 14 14 LYS HG2 H 1 1.5048 . . . . . . . A 14 LYS HG2 . 30892 1 124 . 1 . 1 14 14 LYS HG3 H 1 1.5048 . . . . . . . A 14 LYS HG3 . 30892 1 125 . 1 . 1 14 14 LYS HD2 H 1 1.7162 . . . . . . . A 14 LYS HD2 . 30892 1 126 . 1 . 1 14 14 LYS HD3 H 1 1.7162 . . . . . . . A 14 LYS HD3 . 30892 1 127 . 1 . 1 14 14 LYS HE2 H 1 2.9945 . . . . . . . A 14 LYS HE2 . 30892 1 128 . 1 . 1 14 14 LYS HE3 H 1 2.9945 . . . . . . . A 14 LYS HE3 . 30892 1 129 . 1 . 1 14 14 LYS CA C 13 59.4609 . . . . . . . A 14 LYS CA . 30892 1 130 . 1 . 1 14 14 LYS CB C 13 32.3187 . . . . . . . A 14 LYS CB . 30892 1 131 . 1 . 1 14 14 LYS CD C 13 27.0217 . . . . . . . A 14 LYS CD . 30892 1 132 . 1 . 1 15 15 LYS H H 1 7.7390 . . . . . . . A 15 LYS H . 30892 1 133 . 1 . 1 15 15 LYS HA H 1 4.1060 . . . . . . . A 15 LYS HA . 30892 1 134 . 1 . 1 15 15 LYS HB2 H 1 1.9880 . . . . . . . A 15 LYS HB2 . 30892 1 135 . 1 . 1 15 15 LYS HB3 H 1 1.9880 . . . . . . . A 15 LYS HB3 . 30892 1 136 . 1 . 1 15 15 LYS HG2 H 1 1.4695 . . . . . . . A 15 LYS HG2 . 30892 1 137 . 1 . 1 15 15 LYS HG3 H 1 1.4695 . . . . . . . A 15 LYS HG3 . 30892 1 138 . 1 . 1 15 15 LYS HD2 H 1 1.6808 . . . . . . . A 15 LYS HD2 . 30892 1 139 . 1 . 1 15 15 LYS HD3 H 1 1.6808 . . . . . . . A 15 LYS HD3 . 30892 1 140 . 1 . 1 15 15 LYS HE2 H 1 2.9480 . . . . . . . A 15 LYS HE2 . 30892 1 141 . 1 . 1 15 15 LYS HE3 H 1 2.9480 . . . . . . . A 15 LYS HE3 . 30892 1 142 . 1 . 1 15 15 LYS CA C 13 58.7375 . . . . . . . A 15 LYS CA . 30892 1 143 . 1 . 1 15 15 LYS CB C 13 32.7998 . . . . . . . A 15 LYS CB . 30892 1 144 . 1 . 1 16 16 ILE H H 1 7.7837 . . . . . . . A 16 ILE H . 30892 1 145 . 1 . 1 16 16 ILE HA H 1 3.8386 . . . . . . . A 16 ILE HA . 30892 1 146 . 1 . 1 16 16 ILE HB H 1 1.8749 . . . . . . . A 16 ILE HB . 30892 1 147 . 1 . 1 16 16 ILE HG12 H 1 1.2011 . . . . . . . A 16 ILE HG12 . 30892 1 148 . 1 . 1 16 16 ILE HG13 H 1 1.6731 . . . . . . . A 16 ILE HG13 . 30892 1 149 . 1 . 1 16 16 ILE HG21 H 1 0.8891 . . . . . . . A 16 ILE HG21 . 30892 1 150 . 1 . 1 16 16 ILE HG22 H 1 0.8891 . . . . . . . A 16 ILE HG22 . 30892 1 151 . 1 . 1 16 16 ILE HG23 H 1 0.8891 . . . . . . . A 16 ILE HG23 . 30892 1 152 . 1 . 1 16 16 ILE CA C 13 62.9899 . . . . . . . A 16 ILE CA . 30892 1 153 . 1 . 1 16 16 ILE CB C 13 38.5041 . . . . . . . A 16 ILE CB . 30892 1 154 . 1 . 1 16 16 ILE CG2 C 13 16.5007 . . . . . . . A 16 ILE CG2 . 30892 1 155 . 1 . 1 17 17 LYS H H 1 7.7745 . . . . . . . A 17 LYS H . 30892 1 156 . 1 . 1 17 17 LYS HA H 1 4.0100 . . . . . . . A 17 LYS HA . 30892 1 157 . 1 . 1 17 17 LYS HB2 H 1 1.8991 . . . . . . . A 17 LYS HB2 . 30892 1 158 . 1 . 1 17 17 LYS HB3 H 1 1.8991 . . . . . . . A 17 LYS HB3 . 30892 1 159 . 1 . 1 17 17 LYS HG2 H 1 1.3115 . . . . . . . A 17 LYS HG2 . 30892 1 160 . 1 . 1 17 17 LYS HG3 H 1 1.3115 . . . . . . . A 17 LYS HG3 . 30892 1 161 . 1 . 1 17 17 LYS HD2 H 1 1.6713 . . . . . . . A 17 LYS HD2 . 30892 1 162 . 1 . 1 17 17 LYS HD3 H 1 1.5748 . . . . . . . A 17 LYS HD3 . 30892 1 163 . 1 . 1 17 17 LYS HE2 H 1 2.8619 . . . . . . . A 17 LYS HE2 . 30892 1 164 . 1 . 1 17 17 LYS HE3 H 1 2.8619 . . . . . . . A 17 LYS HE3 . 30892 1 165 . 1 . 1 17 17 LYS CA C 13 60.7358 . . . . . . . A 17 LYS CA . 30892 1 166 . 1 . 1 17 17 LYS CB C 13 32.3879 . . . . . . . A 17 LYS CB . 30892 1 167 . 1 . 1 17 17 LYS CG C 13 24.6772 . . . . . . . A 17 LYS CG . 30892 1 168 . 1 . 1 17 17 LYS CD C 13 27.0827 . . . . . . . A 17 LYS CD . 30892 1 169 . 1 . 1 18 18 NH2 HN1 H 1 7.0464 . . . . . . . A 18 NH2 HN1 . 30892 1 170 . 1 . 1 18 18 NH2 HN2 H 1 7.3644 . . . . . . . A 18 NH2 HN2 . 30892 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 30892 _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 {5498.53 } {5500.55 } {500.1324 } {500.1324 } 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 1 {3.HN} 8.680 0.050 0.050 ? 0.000 {?} {4.HN} 7.738 0.050 0.050 ? 0.000 {?} 654454.50000 81751.00000 1 {?} 0 2 {4.HN} 7.736 0.050 0.050 ? 0.000 {?} {3.HN} 8.681 0.050 0.050 ? 0.000 {?} 699990.00000 95148.50000 1 {?} 0 3 {2.HN} 9.351 0.050 0.050 ? 0.000 {?} {3.HN} 8.681 0.050 0.050 ? 0.000 {?} 317981.50000 40774.00000 1 {?} 0 4 {3.HN} 8.676 0.050 0.050 ? 0.000 {?} {2.HN} 9.351 0.050 0.050 ? 0.000 {?} 323779.00000 34984.50000 1 {?} 0 5 {6.HN} 8.404 0.050 0.050 ? 0.000 {?} {5.HN} 7.782 0.050 0.050 ? 0.000 {?} 651488.00000 80492.00000 1 {?} 0 6 {5.HN} 7.788 0.050 0.050 ? 0.000 {?} {6.HN} 8.402 0.050 0.050 ? 0.000 {?} 611259.50000 77394.50000 1 {?} 0 7 {6.HN} 8.403 0.050 0.050 ? 0.000 {?} {7.HN} 8.201 0.050 0.050 ? 0.000 {?} 648882.00000 81597.00000 1 {?} 0 8 {7.HN} 8.201 0.050 0.050 ? 0.000 {?} {6.HN} 8.397 0.050 0.050 ? 0.000 {?} 750956.50000 92582.50000 1 {?} 0 9 {7.HN} 8.200 0.050 0.050 ? 0.000 {?} {8.HN} 7.975 0.050 0.050 ? 0.000 {?} 780777.50000 94160.50000 1 {?} 0 10 {8.HN} 7.977 0.050 0.050 ? 0.000 {?} {7.HN} 8.201 0.050 0.050 ? 0.000 {?} 752071.50000 95575.50000 1 {?} 0 11 {8.HN} 7.972 0.050 0.050 ? 0.000 {?} {9.HN} 8.364 0.050 0.050 ? 0.000 {?} 895907.00000 101865.00000 1 {?} 0 12 {9.HN} 8.369 0.050 0.050 ? 0.000 {?} {8.HN} 7.980 0.050 0.050 ? 0.000 {?} 835244.50000 130270.00000 1 {?} 0 13 {10.HN} 8.369 0.050 0.050 ? 0.000 {?} {11.HN} 8.112 0.050 0.050 ? 0.000 {?} 821844.00000 100657.50000 1 {?} 0 14 {11.HN} 8.115 0.050 0.050 ? 0.000 {?} {10.HN} 8.372 0.050 0.050 ? 0.000 {?} 847506.00000 103839.00000 1 {?} 0 15 {11.HN} 8.117 0.050 0.050 ? 0.000 {?} {12.HN} 8.017 0.050 0.050 ? 0.000 {?} 933040.00000 109899.00000 1 {?} 0 16 {12.HN} 8.015 0.050 0.050 ? 0.000 {?} {11.HN} 8.112 0.050 0.050 ? 0.000 {?} 949236.00000 115127.50000 1 {?} 0 17 {12.HN} 8.019 0.050 0.050 ? 0.000 {?} {13.HN} 8.397 0.050 0.050 ? 0.000 {?} 711370.50000 81487.50000 1 {?} 0 18 {13.HN} 8.413 0.050 0.050 ? 0.000 {?} {12.HN} 8.000 0.050 0.050 ? 0.000 {?} 824141.50000 103315.00000 1 {?} 0 19 {13.HN} 8.403 0.050 0.050 ? 0.000 {?} {14.HN} 7.966 0.050 0.050 ? 0.000 {?} 885478.00000 103585.00000 1 {?} 0 20 {14.HN} 7.960 0.050 0.050 ? 0.000 {?} {13.HN} 8.400 0.050 0.050 ? 0.000 {?} 805853.00000 96469.00000 1 {?} 0 21 {14.HN} 7.957 0.050 0.050 ? 0.000 {?} {15.HN} 7.743 0.050 0.050 ? 0.000 {?} 749848.50000 93849.50000 1 {?} 0 22 {15.HN} 7.736 0.050 0.050 ? 0.000 {?} {14.HN} 7.959 0.050 0.050 ? 0.000 {?} 822424.50000 98966.00000 1 {?} 0 24 {5.HN} 7.787 0.050 0.050 ? 0.000 {?} {7.HN} 8.197 0.050 0.050 ? 0.000 {?} 320386.00000 43130.50000 1 {?} 0 25 {7.HN} 8.204 0.050 0.050 ? 0.000 {?} {5.HN} 7.785 0.050 0.050 ? 0.000 {?} 355435.50000 43885.00000 1 {?} 0 27 {15.HN} 7.737 0.050 0.050 ? 0.000 {?} {13.HN} 8.404 0.050 0.050 ? 0.000 {?} 338184.00000 43833.00000 1 {?} 0 28 {13.HN} 8.402 0.050 0.050 ? 0.000 {?} {15.HN} 7.745 0.050 0.050 ? 0.000 {?} 485368.50000 56075.50000 1 {?} 0 29 {7.HD22} 6.898 0.050 0.050 ? 0.000 {?} {7.HB2} 2.829 0.050 0.050 ? 0.000 {?} 617754.00000 76165.50000 1 {?} 0 30 {7.HD22} 6.895 0.050 0.050 ? 0.000 {?} {7.HB1} 2.921 0.050 0.050 ? 0.000 {?} 618582.50000 77456.00000 1 {?} 0 36 {2.HA} 3.934 0.050 0.050 ? 0.000 {?} {2.HN} 9.349 0.050 0.050 ? 0.000 {?} 597265.00000 65695.00000 1 {?} 0 37 {3.HA} 4.078 0.050 0.050 ? 0.000 {?} {3.HN} 8.679 0.050 0.050 ? 0.000 {?} 230536.50000 26804.50000 1 {?} 0 38 {4.HA} 4.499 0.050 0.050 ? 0.000 {?} {4.HN} 7.734 0.050 0.050 ? 0.000 {?} -5265.50000 -867.00000 1 {?} 0 39 {9.HA} 3.645 0.050 0.050 ? 0.000 {?} {9.HN} 8.362 0.050 0.050 ? 0.000 {?} 702832.00000 77450.00000 1 {?} 0 40 {10.HA} 4.129 0.050 0.050 ? 0.000 {?} {10.HN} 8.379 0.050 0.050 ? 0.000 {?} 374863.00000 42038.50000 1 {?} 0 41 {7.HA} 4.485 0.050 0.050 ? 0.000 {?} {7.HN} 8.207 0.050 0.050 ? 0.000 {?} -6867.50000 -1033.00000 1 {?} 0 42 {11.HA} 4.516 0.050 0.050 ? 0.000 {?} {11.HN} 8.122 0.050 0.050 ? 0.000 {?} -920.50000 -829.00000 1 {?} 0 43 {14.HA} 3.913 0.050 0.050 ? 0.000 {?} {14.HN} 7.956 0.050 0.050 ? 0.000 {?} 652966.50000 77793.50000 1 {?} 0 44 {13.HA} 4.193 0.050 0.050 ? 0.000 {?} {13.HN} 8.410 0.050 0.050 ? 0.000 {?} 109831.00000 10820.00000 1 {?} 0 45 {6.HA} 3.771 0.050 0.050 ? 0.000 {?} {6.HN} 8.400 0.050 0.050 ? 0.000 {?} 680561.50000 93575.50000 1 {?} 0 46 {8.HA} 4.165 0.050 0.050 ? 0.000 {?} {8.HN} 7.975 0.050 0.050 ? 0.000 {?} 272735.50000 30518.00000 1 {?} 0 48 {2.HN} 9.348 0.050 0.050 ? 0.000 {?} {2.HA} 3.930 0.050 0.050 ? 0.000 {?} 961648.50000 121387.50000 1 {?} 0 49 {3.HN} 8.681 0.050 0.050 ? 0.000 {?} {3.HA} 4.076 0.050 0.050 ? 0.000 {?} 870243.00000 112863.00000 1 {?} 0 50 {5.HN} 7.784 0.050 0.050 ? 0.000 {?} {5.HA} 3.745 0.050 0.050 ? 0.000 {?} 833825.50000 99662.50000 1 {?} 0 51 {6.HN} 8.403 0.050 0.050 ? 0.000 {?} {6.HA} 3.762 0.050 0.050 ? 0.000 {?} 1051005.50000 133709.00000 1 {?} 0 52 {9.HN} 8.353 0.050 0.050 ? 0.000 {?} {9.HA} 3.652 0.050 0.050 ? 0.000 {?} 723683.00000 95865.50000 1 {?} 0 53 {10.HN} 8.370 0.050 0.050 ? 0.000 {?} {10.HA} 4.141 0.050 0.050 ? 0.000 {?} 1173040.00000 208783.50000 1 {?} 0 54 {14.HN} 7.957 0.050 0.050 ? 0.000 {?} {14.HA} 3.911 0.050 0.050 ? 0.000 {?} 1088191.50000 134490.50000 1 {?} 0 55 {15.HN} 7.737 0.050 0.050 ? 0.000 {?} {15.HA} 4.099 0.050 0.050 ? 0.000 {?} 2381581.50000 288796.50000 1 {?} 0 56 {13.HB1} 3.275 0.050 0.050 ? 0.000 {?} {13.HN} 8.404 0.050 0.050 ? 0.000 {?} 786681.00000 94230.00000 1 {?} 0 57 {13.HB2} 3.188 0.050 0.050 ? 0.000 {?} {13.HN} 8.405 0.050 0.050 ? 0.000 {?} 806488.50000 96781.50000 1 {?} 0 58 {12.HA} 4.137 0.050 0.050 ? 0.000 {?} {12.HN} 8.006 0.050 0.050 ? 0.000 {?} 284203.00000 34231.00000 1 {?} 0 59 {5.HA} 3.749 0.050 0.050 ? 0.000 {?} {5.HN} 7.784 0.050 0.050 ? 0.000 {?} 577575.00000 71201.50000 1 {?} 0 61 {15.HA} 4.102 0.050 0.050 ? 0.000 {?} {15.HN} 7.734 0.050 0.050 ? 0.000 {?} 702113.50000 78845.50000 1 {?} 0 62 {10.HB1} 4.037 0.050 0.050 ? 0.000 {?} {10.HN} 8.372 0.050 0.050 ? 0.000 {?} 402251.00000 49217.00000 1 {?} 0 63 {10.HB2} 3.994 0.050 0.050 ? 0.000 {?} {10.HN} 8.371 0.050 0.050 ? 0.000 {?} 362476.50000 39297.50000 1 {?} 0 64 {7.HD22} 6.892 0.050 0.050 ? 0.000 {?} {7.HD21} 7.782 0.050 0.050 ? 0.000 {?} 6006096.00000 756079.50000 1 {?} 0 65 {11.HD22} 6.920 0.050 0.050 ? 0.000 {?} {11.HD21} 7.704 0.050 0.050 ? 0.000 {?} 6321042.50000 782420.50000 1 {?} 0 66 {11.HD21} 7.704 0.050 0.050 ? 0.000 {?} {11.HD22} 6.921 0.050 0.050 ? 0.000 {?} 5716264.50000 740536.00000 1 {?} 0 67 {7.HD21} 7.785 0.050 0.050 ? 0.000 {?} {7.HD22} 6.897 0.050 0.050 ? 0.000 {?} 5917410.00000 762344.50000 1 {?} 0 68 {2.HG2#} 0.977 0.050 0.050 ? 0.000 {?} {2.HN} 9.351 0.050 0.050 ? 0.000 {?} 658602.50000 87982.00000 1 {?} 0 69 {2.HB} 1.925 0.050 0.050 ? 0.000 {?} {2.HN} 9.350 0.050 0.050 ? 0.000 {?} 530409.00000 69168.50000 1 {?} 0 70 {2.HN} 9.346 0.050 0.050 ? 0.000 {?} {2.HB} 1.921 0.050 0.050 ? 0.000 {?} 772228.00000 95090.50000 1 {?} 0 71 {3.HG} 1.576 0.050 0.050 ? 0.000 {?} {3.HN} 8.679 0.050 0.050 ? 0.000 {?} 624782.50000 79525.50000 1 {?} 0 72 {3.HB#} 1.712 0.050 0.050 ? 0.000 {?} {3.HN} 8.680 0.050 0.050 ? 0.000 {?} 1041836.00000 117288.50000 1 {?} 0 73 {3.HN} 8.680 0.050 0.050 ? 0.000 {?} {3.HB#} 1.713 0.050 0.050 ? 0.000 {?} 1611638.00000 198229.00000 1 {?} 0 74 {3.HN} 8.681 0.050 0.050 ? 0.000 {?} {3.HG} 1.577 0.050 0.050 ? 0.000 {?} 1001645.50000 124255.00000 1 {?} 0 77 {8.HN} 7.973 0.050 0.050 ? 0.000 {?} {8.HA} 4.170 0.050 0.050 ? 0.000 {?} 1301258.50000 157628.50000 1 {?} 0 78 {12.HN} 8.011 0.050 0.050 ? 0.000 {?} {12.HA} 4.142 0.050 0.050 ? 0.000 {?} 1172410.50000 140601.00000 1 {?} 0 79 {13.HN} 8.407 0.050 0.050 ? 0.000 {?} {13.HA} 4.189 0.050 0.050 ? 0.000 {?} 1002107.00000 127217.50000 1 {?} 0 80 {10.HN} 8.376 0.050 0.050 ? 0.000 {?} {10.HB2} 4.017 0.050 0.050 ? 0.000 {?} 1117399.00000 133479.00000 1 {?} 0 81 {10.HN} 8.379 0.050 0.050 ? 0.000 {?} {10.HB1} 4.049 0.050 0.050 ? 0.000 {?} 831329.00000 94449.50000 1 {?} 0 82 {4.HB2} 2.780 0.050 0.050 ? 0.000 {?} {4.HN} 7.741 0.050 0.050 ? 0.000 {?} 1616487.00000 187136.00000 1 {?} 0 83 {4.HB1} 2.944 0.050 0.050 ? 0.000 {?} {4.HN} 7.733 0.050 0.050 ? 0.000 {?} 403550.00000 45459.50000 1 {?} 0 84 {4.HA} 4.500 0.050 0.050 ? 0.000 {?} {4.HB1} 2.945 0.050 0.050 ? 0.000 {?} -43382.50000 -4672.00000 1 {?} 0 85 {4.HA} 4.500 0.050 0.050 ? 0.000 {?} {4.HB2} 2.785 0.050 0.050 ? 0.000 {?} -23380.00000 -3305.50000 1 {?} 0 86 {4.HN} 7.738 0.050 0.050 ? 0.000 {?} {4.HB2} 2.779 0.050 0.050 ? 0.000 {?} 1661393.00000 198803.50000 1 {?} 0 87 {4.HN} 7.739 0.050 0.050 ? 0.000 {?} {4.HB1} 2.937 0.050 0.050 ? 0.000 {?} 419450.50000 52010.50000 1 {?} 0 88 {5.HB} 2.039 0.050 0.050 ? 0.000 {?} {5.HN} 7.788 0.050 0.050 ? 0.000 {?} 907457.50000 109557.00000 1 {?} 0 89 {5.HG2#} 0.887 0.050 0.050 ? 0.000 {?} {5.HN} 7.781 0.050 0.050 ? 0.000 {?} 3158712.00000 323511.50000 1 {?} 0 90 {5.HN} 7.784 0.050 0.050 ? 0.000 {?} {5.HB} 2.031 0.050 0.050 ? 0.000 {?} 1458851.00000 182930.00000 1 {?} 0 91 {5.HN} 7.783 0.050 0.050 ? 0.000 {?} {5.HG2#} 0.892 0.050 0.050 ? 0.000 {?} 2663868.50000 323054.00000 1 {?} 0 93 {5.HB} 2.044 0.050 0.050 ? 0.000 {?} {5.HA} 3.749 0.050 0.050 ? 0.000 {?} 752632.50000 5629.00000 1 {?} 0 94 {6.HG#} 1.529 0.050 0.050 ? 0.000 {?} {6.HN} 8.397 0.050 0.050 ? 0.000 {?} 125027.50000 -103455.50000 1 {?} 0 95 {6.HD1} 1.750 0.050 0.050 ? 0.000 {?} {6.HN} 8.409 0.050 0.050 ? 0.000 {?} 669153.00000 82713.00000 1 {?} 0 96 {6.HD2} 1.861 0.050 0.050 ? 0.000 {?} {6.HN} 8.401 0.050 0.050 ? 0.000 {?} 751983.00000 88135.50000 1 {?} 0 97 {6.HB#} 2.014 0.050 0.050 ? 0.000 {?} {6.HN} 8.400 0.050 0.050 ? 0.000 {?} 577916.00000 68957.00000 1 {?} 0 98 {6.HE#} 2.869 0.050 0.050 ? 0.000 {?} {6.HA} 3.758 0.050 0.050 ? 0.000 {?} 98170.50000 11682.50000 1 {?} 0 99 {6.HG#} 1.521 0.050 0.050 ? 0.000 {?} {6.HA} 3.770 0.050 0.050 ? 0.000 {?} -475694.50000 1256.50000 1 {?} 0 102 {6.HB#} 2.015 0.050 0.050 ? 0.000 {?} {6.HA} 3.756 0.050 0.050 ? 0.000 {?} 757806.00000 96530.50000 1 {?} 0 103 {6.HG#} 1.521 0.050 0.050 ? 0.000 {?} {6.HE#} 2.865 0.050 0.050 ? 0.000 {?} 399518.00000 46766.50000 1 {?} 0 104 {6.HD1} 1.744 0.050 0.050 ? 0.000 {?} {6.HE#} 2.862 0.050 0.050 ? 0.000 {?} 331362.50000 38281.50000 1 {?} 0 105 {6.HD2} 1.861 0.050 0.050 ? 0.000 {?} {6.HE#} 2.860 0.050 0.050 ? 0.000 {?} 162845.00000 17780.50000 1 {?} 0 106 {6.HB#} 2.017 0.050 0.050 ? 0.000 {?} {6.HE#} 2.860 0.050 0.050 ? 0.000 {?} 167132.00000 18078.00000 1 {?} 0 107 {7.HB2} 2.864 0.050 0.050 ? 0.000 {?} {7.HN} 8.204 0.050 0.050 ? 0.000 {?} 343496.50000 36961.00000 1 {?} 0 108 {7.HB1} 2.924 0.050 0.050 ? 0.000 {?} {7.HN} 8.201 0.050 0.050 ? 0.000 {?} 607922.50000 65524.00000 1 {?} 0 109 {11.HB2} 2.809 0.050 0.050 ? 0.000 {?} {11.HN} 8.118 0.050 0.050 ? 0.000 {?} 748884.50000 82517.00000 1 {?} 0 110 {11.HB1} 2.973 0.050 0.050 ? 0.000 {?} {11.HN} 8.118 0.050 0.050 ? 0.000 {?} 566325.50000 72359.50000 1 {?} 0 111 {7.HA} 4.485 0.050 0.050 ? 0.000 {?} {7.HB1} 2.931 0.050 0.050 ? 0.000 {?} -44218.00000 -4933.00000 1 {?} 0 112 {7.HA} 4.486 0.050 0.050 ? 0.000 {?} {7.HB2} 2.846 0.050 0.050 ? 0.000 {?} -26571.00000 -2833.50000 1 {?} 0 113 {7.HN} 8.197 0.050 0.050 ? 0.000 {?} {7.HB1} 2.921 0.050 0.050 ? 0.000 {?} 968832.50000 116229.00000 1 {?} 0 114 {7.HN} 8.200 0.050 0.050 ? 0.000 {?} {7.HB2} 2.836 0.050 0.050 ? 0.000 {?} 1022499.50000 125916.00000 1 {?} 0 115 {11.HA} 4.512 0.050 0.050 ? 0.000 {?} {11.HB1} 2.969 0.050 0.050 ? 0.000 {?} -34978.00000 -4340.00000 1 {?} 0 116 {11.HA} 4.512 0.050 0.050 ? 0.000 {?} {11.HB2} 2.805 0.050 0.050 ? 0.000 {?} -10493.50000 -804.50000 1 {?} 0 117 {11.HN} 8.113 0.050 0.050 ? 0.000 {?} {11.HB1} 2.974 0.050 0.050 ? 0.000 {?} 918137.00000 113602.50000 1 {?} 0 118 {11.HN} 8.118 0.050 0.050 ? 0.000 {?} {11.HB2} 2.807 0.050 0.050 ? 0.000 {?} 934632.00000 115281.50000 1 {?} 0 119 {8.HB#} 2.008 0.050 0.050 ? 0.000 {?} {8.HN} 7.981 0.050 0.050 ? 0.000 {?} 441533.50000 38385.00000 1 {?} 0 120 {8.HD1} 1.857 0.050 0.050 ? 0.000 {?} {8.HN} 7.982 0.050 0.050 ? 0.000 {?} 818394.00000 91956.00000 1 {?} 0 121 {8.HD2} 1.680 0.050 0.050 ? 0.000 {?} {8.HN} 7.981 0.050 0.050 ? 0.000 {?} 604178.50000 66858.50000 1 {?} 0 122 {8.HG#} 1.516 0.050 0.050 ? 0.000 {?} {8.HN} 7.977 0.050 0.050 ? 0.000 {?} 444343.50000 45000.00000 1 {?} 0 123 {15.HG#} 1.474 0.050 0.050 ? 0.000 {?} {15.HE#} 2.950 0.050 0.050 ? 0.000 {?} 837337.00000 99945.50000 1 {?} 0 124 {15.HD#} 1.682 0.050 0.050 ? 0.000 {?} {15.HE#} 2.944 0.050 0.050 ? 0.000 {?} 3460060.50000 426487.00000 1 {?} 0 125 {8.HD1} 1.859 0.050 0.050 ? 0.000 {?} {8.HE#} 2.951 0.050 0.050 ? 0.000 {?} 408769.00000 46532.00000 1 {?} 0 126 {15.HB#} 2.002 0.050 0.050 ? 0.000 {?} {15.HE#} 2.951 0.050 0.050 ? 0.000 {?} 372827.00000 40293.00000 1 {?} 0 127 {8.HD2} 1.676 0.050 0.050 ? 0.000 {?} {8.HA} 4.169 0.050 0.050 ? 0.000 {?} 1132071.00000 126886.00000 1 {?} 0 128 {8.HD1} 1.864 0.050 0.050 ? 0.000 {?} {8.HA} 4.165 0.050 0.050 ? 0.000 {?} 1565530.50000 176093.00000 1 {?} 0 129 {8.HB#} 2.012 0.050 0.050 ? 0.000 {?} {8.HA} 4.172 0.050 0.050 ? 0.000 {?} 597986.50000 77327.00000 1 {?} 0 130 {8.HE#} 2.938 0.050 0.050 ? 0.000 {?} {8.HN} 7.990 0.050 0.050 ? 0.000 {?} 422064.00000 55066.50000 1 {?} 0 131 {9.HB} 2.183 0.050 0.050 ? 0.000 {?} {9.HN} 8.360 0.050 0.050 ? 0.000 {?} 855017.00000 103328.00000 1 {?} 0 132 {9.HG1#} 0.898 0.050 0.050 ? 0.000 {?} {9.HN} 8.366 0.050 0.050 ? 0.000 {?} 1895829.50000 227221.50000 1 {?} 0 133 {9.HG2#} 1.039 0.050 0.050 ? 0.000 {?} {9.HN} 8.359 0.050 0.050 ? 0.000 {?} 1940764.00000 279904.50000 1 {?} 0 134 {12.HG} 1.758 0.050 0.050 ? 0.000 {?} {12.HN} 8.007 0.050 0.050 ? 0.000 {?} 1350532.50000 162919.00000 1 {?} 0 135 {12.HB#} 1.840 0.050 0.050 ? 0.000 {?} {12.HN} 8.007 0.050 0.050 ? 0.000 {?} 828145.50000 96011.50000 1 {?} 0 136 {14.HB#} 1.954 0.050 0.050 ? 0.000 {?} {14.HN} 7.959 0.050 0.050 ? 0.000 {?} 1192235.00000 139334.00000 1 {?} 0 137 {14.HD#} 1.730 0.050 0.050 ? 0.000 {?} {14.HN} 7.962 0.050 0.050 ? 0.000 {?} 1446126.00000 168965.00000 1 {?} 0 138 {14.HG#} 1.508 0.050 0.050 ? 0.000 {?} {14.HN} 7.963 0.050 0.050 ? 0.000 {?} 412237.50000 50654.00000 1 {?} 0 139 {14.HB#} 1.934 0.050 0.050 ? 0.000 {?} {14.HA} 3.917 0.050 0.050 ? 0.000 {?} 2498022.00000 286133.50000 1 {?} 0 140 {14.HD#} 1.724 0.050 0.050 ? 0.000 {?} {14.HA} 3.913 0.050 0.050 ? 0.000 {?} 1605873.50000 194799.50000 1 {?} 0 141 {14.HG#} 1.508 0.050 0.050 ? 0.000 {?} {14.HA} 3.911 0.050 0.050 ? 0.000 {?} 725003.00000 80180.50000 1 {?} 0 142 {14.HB#} 1.945 0.050 0.050 ? 0.000 {?} {14.HE#} 3.007 0.050 0.050 ? 0.000 {?} 262880.00000 26685.00000 1 {?} 0 143 {14.HD#} 1.727 0.050 0.050 ? 0.000 {?} {14.HE#} 2.991 0.050 0.050 ? 0.000 {?} 2823185.00000 339032.50000 1 {?} 0 144 {14.HG#} 1.502 0.050 0.050 ? 0.000 {?} {14.HE#} 3.004 0.050 0.050 ? 0.000 {?} 540721.50000 61972.50000 1 {?} 0 145 {14.HD#} 1.719 0.050 0.050 ? 0.000 {?} {14.HB#} 1.959 0.050 0.050 ? 0.000 {?} 3442295.50000 399266.00000 1 {?} 0 146 {14.HG#} 1.497 0.050 0.050 ? 0.000 {?} {14.HB#} 1.937 0.050 0.050 ? 0.000 {?} 1535547.50000 173119.00000 1 {?} 0 147 {14.HG#} 1.506 0.050 0.050 ? 0.000 {?} {14.HD#} 1.720 0.050 0.050 ? 0.000 {?} 6637020.00000 762965.50000 1 {?} 0 148 {14.HE#} 2.995 0.050 0.050 ? 0.000 {?} {14.HA} 3.917 0.050 0.050 ? 0.000 {?} 131756.00000 16581.50000 1 {?} 0 149 {15.HB#} 1.988 0.050 0.050 ? 0.000 {?} {15.HN} 7.738 0.050 0.050 ? 0.000 {?} 1894030.00000 219005.00000 1 {?} 0 150 {15.HD#} 1.683 0.050 0.050 ? 0.000 {?} {15.HN} 7.746 0.050 0.050 ? 0.000 {?} 1716900.50000 197432.00000 1 {?} 0 151 {15.HG#} 1.460 0.050 0.050 ? 0.000 {?} {15.HN} 7.740 0.050 0.050 ? 0.000 {?} 438459.00000 51921.00000 1 {?} 0 152 {15.HE#} 2.951 0.050 0.050 ? 0.000 {?} {15.HA} 4.116 0.050 0.050 ? 0.000 {?} 535788.00000 61000.00000 1 {?} 0 153 {15.HB#} 1.998 0.050 0.050 ? 0.000 {?} {15.HA} 4.107 0.050 0.050 ? 0.000 {?} 2153736.00000 295479.50000 1 {?} 0 154 {15.HD#} 1.680 0.050 0.050 ? 0.000 {?} {15.HA} 4.102 0.050 0.050 ? 0.000 {?} 2175840.00000 248742.50000 1 {?} 0 155 {15.HG#} 1.470 0.050 0.050 ? 0.000 {?} {15.HA} 4.104 0.050 0.050 ? 0.000 {?} 836379.00000 97064.50000 1 {?} 0 156 {15.HG#} 1.473 0.050 0.050 ? 0.000 {?} {15.HB#} 1.993 0.050 0.050 ? 0.000 {?} 942847.50000 105788.00000 1 {?} 0 157 {15.HD#} 1.686 0.050 0.050 ? 0.000 {?} {15.HB#} 1.995 0.050 0.050 ? 0.000 {?} 2402503.00000 303590.50000 1 {?} 0 158 {15.HG#} 1.465 0.050 0.050 ? 0.000 {?} {15.HD#} 1.690 0.050 0.050 ? 0.000 {?} 6444882.00000 732766.00000 1 {?} 0 177 {2.HG2#} 0.976 0.050 0.050 ? 0.000 {?} {2.HA} 3.929 0.050 0.050 ? 0.000 {?} 1663479.00000 221986.00000 1 {?} 0 178 {2.HG2#} 0.968 0.050 0.050 ? 0.000 {?} {2.HB} 1.917 0.050 0.050 ? 0.000 {?} 2333761.00000 350167.50000 1 {?} 0 179 {2.HB} 1.921 0.050 0.050 ? 0.000 {?} {2.HG2#} 0.964 0.050 0.050 ? 0.000 {?} 2079691.50000 255120.00000 1 {?} 0 180 {2.HA} 3.928 0.050 0.050 ? 0.000 {?} {2.HG2#} 0.971 0.050 0.050 ? 0.000 {?} 1177729.50000 135904.00000 1 {?} 0 181 {2.HA} 3.932 0.050 0.050 ? 0.000 {?} {2.HB} 1.924 0.050 0.050 ? 0.000 {?} 1767542.50000 203479.00000 1 {?} 0 183 {3.HB#} 1.707 0.050 0.050 ? 0.000 {?} {3.HA} 4.087 0.050 0.050 ? 0.000 {?} 2226928.00000 254644.00000 1 {?} 0 184 {3.HA} 4.081 0.050 0.050 ? 0.000 {?} {3.HG} 1.578 0.050 0.050 ? 0.000 {?} 642222.50000 75235.50000 1 {?} 0 185 {3.HA} 4.077 0.050 0.050 ? 0.000 {?} {3.HB#} 1.711 0.050 0.050 ? 0.000 {?} 822072.00000 98615.00000 1 {?} 0 186 {5.HA} 3.750 0.050 0.050 ? 0.000 {?} {5.HB} 2.038 0.050 0.050 ? 0.000 {?} 1135953.50000 135060.00000 1 {?} 0 188 {5.HG2#} 0.898 0.050 0.050 ? 0.000 {?} {5.HB} 2.039 0.050 0.050 ? 0.000 {?} 2483616.00000 272970.00000 1 {?} 0 189 {5.HB} 2.052 0.050 0.050 ? 0.000 {?} {5.HG2#} 0.901 0.050 0.050 ? 0.000 {?} 2022857.00000 249406.50000 1 {?} 0 190 {6.HA} 3.773 0.050 0.050 ? 0.000 {?} {6.HB#} 2.013 0.050 0.050 ? 0.000 {?} 809257.00000 102753.50000 1 {?} 0 192 {6.HA} 3.764 0.050 0.050 ? 0.000 {?} {6.HG#} 1.508 0.050 0.050 ? 0.000 {?} 520029.50000 62127.00000 1 {?} 0 193 {6.HA} 3.775 0.050 0.050 ? 0.000 {?} {6.HD1} 1.747 0.050 0.050 ? 0.000 {?} 285855.50000 6209.50000 1 {?} 0 194 {6.HA} 3.765 0.050 0.050 ? 0.000 {?} {6.HE#} 2.869 0.050 0.050 ? 0.000 {?} 140374.00000 15015.00000 1 {?} 0 196 {8.HG#} 1.513 0.050 0.050 ? 0.000 {?} {8.HE#} 2.951 0.050 0.050 ? 0.000 {?} 884304.00000 89975.50000 1 {?} 0 197 {8.HD2} 1.675 0.050 0.050 ? 0.000 {?} {8.HG#} 1.515 0.050 0.050 ? 0.000 {?} 7594228.50000 809431.50000 1 {?} 0 198 {8.HB#} 2.000 0.050 0.050 ? 0.000 {?} {8.HD2} 1.680 0.050 0.050 ? 0.000 {?} 1773274.50000 175586.00000 1 {?} 0 199 {8.HE#} 2.942 0.050 0.050 ? 0.000 {?} {8.HB#} 2.017 0.050 0.050 ? 0.000 {?} 491022.50000 53028.50000 1 {?} 0 200 {8.HE#} 2.954 0.050 0.050 ? 0.000 {?} {8.HD1} 1.854 0.050 0.050 ? 0.000 {?} 459359.50000 44279.50000 1 {?} 0 201 {8.HE#} 2.942 0.050 0.050 ? 0.000 {?} {8.HD2} 1.687 0.050 0.050 ? 0.000 {?} 3741991.00000 431206.50000 1 {?} 0 202 {8.HE#} 2.948 0.050 0.050 ? 0.000 {?} {8.HG#} 1.495 0.050 0.050 ? 0.000 {?} 919262.00000 101729.00000 1 {?} 0 204 {8.HA} 4.173 0.050 0.050 ? 0.000 {?} {8.HD1} 1.860 0.050 0.050 ? 0.000 {?} 460954.50000 52326.50000 1 {?} 0 205 {8.HA} 4.172 0.050 0.050 ? 0.000 {?} {8.HD2} 1.682 0.050 0.050 ? 0.000 {?} 349117.50000 39407.50000 1 {?} 0 206 {8.HA} 4.170 0.050 0.050 ? 0.000 {?} {8.HG#} 1.513 0.050 0.050 ? 0.000 {?} 174914.50000 22375.00000 1 {?} 0 207 {8.HA} 4.171 0.050 0.050 ? 0.000 {?} {8.HE#} 2.953 0.050 0.050 ? 0.000 {?} 83416.00000 5150.00000 1 {?} 0 208 {8.HN} 7.973 0.050 0.050 ? 0.000 {?} {8.HB#} 2.038 0.050 0.050 ? 0.000 {?} 887866.00000 105969.50000 1 {?} 0 209 {8.HN} 7.974 0.050 0.050 ? 0.000 {?} {8.HD1} 1.875 0.050 0.050 ? 0.000 {?} 1067793.00000 121628.50000 1 {?} 0 210 {8.HN} 7.974 0.050 0.050 ? 0.000 {?} {8.HD2} 1.656 0.050 0.050 ? 0.000 {?} 936362.50000 105089.00000 1 {?} 0 211 {9.HN} 8.354 0.050 0.050 ? 0.000 {?} {9.HG1#} 0.899 0.050 0.050 ? 0.000 {?} 1337758.00000 160448.00000 1 {?} 0 212 {9.HN} 8.355 0.050 0.050 ? 0.000 {?} {9.HG2#} 1.035 0.050 0.050 ? 0.000 {?} 1789252.50000 221757.50000 1 {?} 0 213 {9.HN} 8.355 0.050 0.050 ? 0.000 {?} {9.HB} 2.173 0.050 0.050 ? 0.000 {?} 1219179.50000 153095.00000 1 {?} 0 214 {9.HA} 3.656 0.050 0.050 ? 0.000 {?} {9.HB} 2.174 0.050 0.050 ? 0.000 {?} 595367.00000 74233.50000 1 {?} 0 215 {9.HA} 3.655 0.050 0.050 ? 0.000 {?} {9.HG2#} 1.034 0.050 0.050 ? 0.000 {?} 1843625.00000 231985.00000 1 {?} 0 216 {9.HA} 3.649 0.050 0.050 ? 0.000 {?} {9.HG1#} 0.901 0.050 0.050 ? 0.000 {?} 2155519.00000 255224.50000 1 {?} 0 217 {9.HB} 2.175 0.050 0.050 ? 0.000 {?} {9.HG2#} 1.030 0.050 0.050 ? 0.000 {?} 1762936.50000 208633.00000 1 {?} 0 218 {9.HB} 2.174 0.050 0.050 ? 0.000 {?} {9.HG1#} 0.900 0.050 0.050 ? 0.000 {?} 1689115.50000 199376.00000 1 {?} 0 219 {9.HG1#} 0.894 0.050 0.050 ? 0.000 {?} {9.HG2#} 1.036 0.050 0.050 ? 0.000 {?} 7115551.50000 810472.50000 1 {?} 0 220 {9.HG2#} 1.037 0.050 0.050 ? 0.000 {?} {9.HG1#} 0.894 0.050 0.050 ? 0.000 {?} 10727070.50000 1179982.00000 1 {?} 0 221 {9.HG1#} 0.904 0.050 0.050 ? 0.000 {?} {9.HB} 2.179 0.050 0.050 ? 0.000 {?} 2050829.00000 284205.50000 1 {?} 0 222 {9.HG2#} 1.030 0.050 0.050 ? 0.000 {?} {9.HB} 2.170 0.050 0.050 ? 0.000 {?} 2850484.50000 408071.00000 1 {?} 0 223 {9.HB} 2.167 0.050 0.050 ? 0.000 {?} {9.HA} 3.645 0.050 0.050 ? 0.000 {?} 437831.50000 56933.00000 1 {?} 0 224 {9.HG2#} 1.037 0.050 0.050 ? 0.000 {?} {9.HA} 3.645 0.050 0.050 ? 0.000 {?} 2598137.00000 281693.50000 1 {?} 0 225 {9.HG1#} 0.902 0.050 0.050 ? 0.000 {?} {9.HA} 3.646 0.050 0.050 ? 0.000 {?} 2953212.00000 349100.50000 1 {?} 0 226 {10.HA} 4.133 0.050 0.050 ? 0.000 {?} {10.HB1} 4.043 0.050 0.050 ? 0.000 {?} 1357881.00000 156703.50000 1 {?} 0 227 {10.HA} 4.133 0.050 0.050 ? 0.000 {?} {10.HB2} 4.000 0.050 0.050 ? 0.000 {?} 1315163.00000 153954.50000 1 {?} 0 228 {12.HB#} 1.848 0.050 0.050 ? 0.000 {?} {12.HA} 4.143 0.050 0.050 ? 0.000 {?} 1656837.50000 195019.00000 1 {?} 0 229 {12.HG} 1.755 0.050 0.050 ? 0.000 {?} {12.HA} 4.135 0.050 0.050 ? 0.000 {?} 2277069.50000 266830.50000 1 {?} 0 230 {12.HA} 4.139 0.050 0.050 ? 0.000 {?} {12.HB#} 1.853 0.050 0.050 ? 0.000 {?} 539850.00000 62768.00000 1 {?} 0 231 {12.HA} 4.136 0.050 0.050 ? 0.000 {?} {12.HG} 1.754 0.050 0.050 ? 0.000 {?} 670606.00000 79989.50000 1 {?} 0 232 {12.HN} 8.012 0.050 0.050 ? 0.000 {?} {12.HB#} 1.842 0.050 0.050 ? 0.000 {?} 1069100.00000 131975.00000 1 {?} 0 233 {12.HN} 8.012 0.050 0.050 ? 0.000 {?} {12.HG} 1.755 0.050 0.050 ? 0.000 {?} 1626266.50000 200097.00000 1 {?} 0 234 {13.HB2} 3.185 0.050 0.050 ? 0.000 {?} {13.HA} 4.195 0.050 0.050 ? 0.000 {?} 1147726.00000 147423.00000 1 {?} 0 235 {13.HB1} 3.285 0.050 0.050 ? 0.000 {?} {13.HA} 4.193 0.050 0.050 ? 0.000 {?} 1166648.50000 134972.00000 1 {?} 0 236 {13.HA} 4.189 0.050 0.050 ? 0.000 {?} {13.HB2} 3.176 0.050 0.050 ? 0.000 {?} 245956.00000 31770.00000 1 {?} 0 237 {13.HA} 4.191 0.050 0.050 ? 0.000 {?} {13.HB1} 3.271 0.050 0.050 ? 0.000 {?} 208499.00000 25094.00000 1 {?} 0 238 {13.HN} 8.407 0.050 0.050 ? 0.000 {?} {13.HB1} 3.281 0.050 0.050 ? 0.000 {?} 955163.50000 118626.00000 1 {?} 0 239 {13.HN} 8.407 0.050 0.050 ? 0.000 {?} {13.HB2} 3.181 0.050 0.050 ? 0.000 {?} 1140861.50000 143077.50000 1 {?} 0 240 {14.HB#} 1.958 0.050 0.050 ? 0.000 {?} {14.HD#} 1.690 0.050 0.050 ? 0.000 {?} 2613232.50000 295943.00000 1 {?} 0 241 {14.HB#} 1.960 0.050 0.050 ? 0.000 {?} {14.HG#} 1.506 0.050 0.050 ? 0.000 {?} 1590025.00000 181261.00000 1 {?} 0 242 {14.HN} 7.954 0.050 0.050 ? 0.000 {?} {14.HB#} 1.952 0.050 0.050 ? 0.000 {?} 1737167.50000 206744.00000 1 {?} 0 243 {14.HN} 7.957 0.050 0.050 ? 0.000 {?} {14.HD#} 1.729 0.050 0.050 ? 0.000 {?} 1526853.00000 182296.50000 1 {?} 0 244 {14.HA} 3.917 0.050 0.050 ? 0.000 {?} {14.HE#} 2.990 0.050 0.050 ? 0.000 {?} 77926.00000 13304.50000 1 {?} 0 245 {14.HA} 3.910 0.050 0.050 ? 0.000 {?} {14.HG#} 1.498 0.050 0.050 ? 0.000 {?} 692506.50000 85279.00000 1 {?} 0 246 {14.HA} 3.911 0.050 0.050 ? 0.000 {?} {14.HB#} 1.953 0.050 0.050 ? 0.000 {?} 1854801.00000 220258.00000 1 {?} 0 247 {14.HA} 3.911 0.050 0.050 ? 0.000 {?} {14.HD#} 1.680 0.050 0.050 ? 0.000 {?} 783650.00000 88643.50000 1 {?} 0 248 {14.HE#} 2.983 0.050 0.050 ? 0.000 {?} {14.HB#} 1.944 0.050 0.050 ? 0.000 {?} 530187.50000 65205.50000 1 {?} 0 249 {14.HE#} 2.990 0.050 0.050 ? 0.000 {?} {14.HD#} 1.698 0.050 0.050 ? 0.000 {?} 2625951.50000 300688.50000 1 {?} 0 250 {14.HE#} 2.986 0.050 0.050 ? 0.000 {?} {14.HG#} 1.504 0.050 0.050 ? 0.000 {?} 888343.00000 104371.50000 1 {?} 0 251 {15.HE#} 2.947 0.050 0.050 ? 0.000 {?} {15.HG#} 1.467 0.050 0.050 ? 0.000 {?} 1043016.50000 123273.00000 1 {?} 0 252 {15.HA} 4.104 0.050 0.050 ? 0.000 {?} {15.HB#} 1.983 0.050 0.050 ? 0.000 {?} 1113858.50000 131254.50000 1 {?} 0 253 {15.HA} 4.108 0.050 0.050 ? 0.000 {?} {15.HD#} 1.679 0.050 0.050 ? 0.000 {?} 698090.00000 78526.00000 1 {?} 0 254 {15.HA} 4.107 0.050 0.050 ? 0.000 {?} {15.HG#} 1.469 0.050 0.050 ? 0.000 {?} 378836.00000 44143.00000 1 {?} 0 255 {15.HA} 4.111 0.050 0.050 ? 0.000 {?} {15.HE#} 2.945 0.050 0.050 ? 0.000 {?} 104701.50000 12288.50000 1 {?} 0 256 {15.HN} 7.738 0.050 0.050 ? 0.000 {?} {15.HB#} 1.978 0.050 0.050 ? 0.000 {?} 2714470.50000 323035.50000 1 {?} 0 257 {15.HN} 7.735 0.050 0.050 ? 0.000 {?} {15.HD#} 1.676 0.050 0.050 ? 0.000 {?} 1950302.50000 220694.00000 1 {?} 0 258 {15.HN} 7.735 0.050 0.050 ? 0.000 {?} {15.HG#} 1.472 0.050 0.050 ? 0.000 {?} 672870.00000 77986.50000 1 {?} 0 267 {11.HD22} 6.925 0.050 0.050 ? 0.000 {?} {11.HB2} 2.807 0.050 0.050 ? 0.000 {?} 702598.00000 87265.00000 1 {?} 0 268 {11.HD22} 6.924 0.050 0.050 ? 0.000 {?} {11.HB1} 2.971 0.050 0.050 ? 0.000 {?} 640226.00000 80972.00000 1 {?} 0 269 {3.HN} 8.681 0.050 0.050 ? 0.000 {?} {2.HA} 3.927 0.050 0.050 ? 0.000 {?} 529735.00000 66735.00000 1 {?} 0 270 {4.HN} 7.736 0.050 0.050 ? 0.000 {?} {4.HA} 4.492 0.050 0.050 ? 0.000 {?} 1471677.00000 185203.00000 1 {?} 0 271 {2.HA} 3.925 0.050 0.050 ? 0.000 {?} {3.HN} 8.677 0.050 0.050 ? 0.000 {?} 345221.00000 43933.50000 1 {?} 0 273 {7.HN} 8.200 0.050 0.050 ? 0.000 {?} {7.HA} 4.479 0.050 0.050 ? 0.000 {?} 1343743.50000 167284.00000 1 {?} 0 274 {7.HN} 8.200 0.050 0.050 ? 0.000 {?} {6.HA} 3.762 0.050 0.050 ? 0.000 {?} 519397.50000 65562.50000 1 {?} 0 275 {6.HA} 3.765 0.050 0.050 ? 0.000 {?} {7.HN} 8.196 0.050 0.050 ? 0.000 {?} 359999.00000 36102.50000 1 {?} 0 276 {8.HN} 7.973 0.050 0.050 ? 0.000 {?} {7.HA} 4.486 0.050 0.050 ? 0.000 {?} 769547.50000 92028.50000 1 {?} 0 277 {9.HN} 8.355 0.050 0.050 ? 0.000 {?} {8.HA} 4.180 0.050 0.050 ? 0.000 {?} 462382.50000 59392.00000 1 {?} 0 278 {10.HN} 8.370 0.050 0.050 ? 0.000 {?} {9.HA} 3.648 0.050 0.050 ? 0.000 {?} 716430.00000 69660.50000 1 {?} 0 279 {9.HA} 3.651 0.050 0.050 ? 0.000 {?} {10.HN} 8.363 0.050 0.050 ? 0.000 {?} 705503.50000 85201.00000 1 {?} 0 280 {11.HN} 8.117 0.050 0.050 ? 0.000 {?} {11.HA} 4.503 0.050 0.050 ? 0.000 {?} 1229861.00000 148713.50000 1 {?} 0 281 {11.HN} 8.115 0.050 0.050 ? 0.000 {?} {10.HA} 4.140 0.050 0.050 ? 0.000 {?} 694736.50000 87266.00000 1 {?} 0 282 {11.HN} 8.117 0.050 0.050 ? 0.000 {?} {10.HB2} 3.987 0.050 0.050 ? 0.000 {?} 691553.00000 87953.00000 1 {?} 0 283 {11.HN} 8.116 0.050 0.050 ? 0.000 {?} {10.HB1} 4.010 0.050 0.050 ? 0.000 {?} 745975.00000 91441.00000 1 {?} 0 284 {10.HB2} 3.997 0.050 0.050 ? 0.000 {?} {11.HN} 8.124 0.050 0.050 ? 0.000 {?} 346865.50000 48246.50000 1 {?} 0 285 {12.HN} 8.011 0.050 0.050 ? 0.000 {?} {11.HA} 4.497 0.050 0.050 ? 0.000 {?} 564674.00000 66930.50000 1 {?} 0 286 {12.HN} 8.014 0.050 0.050 ? 0.000 {?} {9.HA} 3.647 0.050 0.050 ? 0.000 {?} 441214.00000 54421.50000 1 {?} 0 287 {9.HA} 3.641 0.050 0.050 ? 0.000 {?} {12.HN} 8.007 0.050 0.050 ? 0.000 {?} 412392.00000 46028.00000 1 {?} 0 288 {8.HN} 7.973 0.050 0.050 ? 0.000 {?} {5.HA} 3.743 0.050 0.050 ? 0.000 {?} 498235.50000 63457.50000 1 {?} 0 289 {5.HA} 3.749 0.050 0.050 ? 0.000 {?} {8.HN} 7.972 0.050 0.050 ? 0.000 {?} 372315.50000 47048.50000 1 {?} 0 290 {13.HN} 8.406 0.050 0.050 ? 0.000 {?} {12.HA} 4.140 0.050 0.050 ? 0.000 {?} 933846.00000 111355.50000 1 {?} 0 291 {13.HN} 8.404 0.050 0.050 ? 0.000 {?} {11.HA} 4.492 0.050 0.050 ? 0.000 {?} 449944.50000 53909.00000 1 {?} 0 292 {10.HN} 8.370 0.050 0.050 ? 0.000 {?} {7.HA} 4.484 0.050 0.050 ? 0.000 {?} 579661.50000 48457.50000 1 {?} 0 294 {15.HN} 7.738 0.050 0.050 ? 0.000 {?} {14.HA} 3.913 0.050 0.050 ? 0.000 {?} 984998.50000 121615.50000 1 {?} 0 296 {14.HA} 3.915 0.050 0.050 ? 0.000 {?} {15.HN} 7.743 0.050 0.050 ? 0.000 {?} 735689.00000 86749.00000 1 {?} 0 298 {2.HA} 3.924 0.050 0.050 ? 0.000 {?} {5.HB} 2.036 0.050 0.050 ? 0.000 {?} 646264.00000 78709.50000 1 {?} 0 299 {7.HB1} 2.939 0.050 0.050 ? 0.000 {?} {4.HA} 4.486 0.050 0.050 ? 0.000 {?} 1135308.50000 117243.00000 1 {?} 0 300 {7.HB2} 2.857 0.050 0.050 ? 0.000 {?} {4.HA} 4.489 0.050 0.050 ? 0.000 {?} 1607782.50000 185799.00000 1 {?} 0 301 {5.HA} 3.749 0.050 0.050 ? 0.000 {?} {8.HB#} 2.032 0.050 0.050 ? 0.000 {?} 1108856.00000 133209.50000 1 {?} 0 302 {6.HA} 3.772 0.050 0.050 ? 0.000 {?} {9.HB} 2.171 0.050 0.050 ? 0.000 {?} 464452.50000 57824.50000 1 {?} 0 303 {9.HB} 2.168 0.050 0.050 ? 0.000 {?} {6.HA} 3.762 0.050 0.050 ? 0.000 {?} 416485.50000 48455.50000 1 {?} 0 304 {10.HB2} 3.999 0.050 0.050 ? 0.000 {?} {7.HA} 4.479 0.050 0.050 ? 0.000 {?} 276491.00000 34775.00000 1 {?} 0 305 {11.HB2} 2.814 0.050 0.050 ? 0.000 {?} {8.HA} 4.163 0.050 0.050 ? 0.000 {?} 687238.50000 88447.50000 1 {?} 0 307 {12.HB#} 1.844 0.050 0.050 ? 0.000 {?} {9.HA} 3.649 0.050 0.050 ? 0.000 {?} 442720.50000 53640.00000 1 {?} 0 308 {9.HA} 3.658 0.050 0.050 ? 0.000 {?} {12.HB#} 1.849 0.050 0.050 ? 0.000 {?} 512265.50000 59604.00000 1 {?} 0 309 {13.HB1} 3.274 0.050 0.050 ? 0.000 {?} {10.HA} 4.140 0.050 0.050 ? 0.000 {?} 759796.50000 85790.00000 1 {?} 0 310 {13.HB2} 3.187 0.050 0.050 ? 0.000 {?} {10.HA} 4.141 0.050 0.050 ? 0.000 {?} 732807.00000 87748.50000 1 {?} 0 311 {14.HB#} 1.938 0.050 0.050 ? 0.000 {?} {11.HA} 4.503 0.050 0.050 ? 0.000 {?} 781174.00000 93746.50000 1 {?} 0 312 {12.HA} 4.142 0.050 0.050 ? 0.000 {?} {15.HB#} 1.984 0.050 0.050 ? 0.000 {?} 374223.00000 43081.00000 1 {?} 0 314 {14.HN} 7.957 0.050 0.050 ? 0.000 {?} {11.HA} 4.501 0.050 0.050 ? 0.000 {?} 753920.00000 91263.00000 1 {?} 0 315 {14.HN} 7.956 0.050 0.050 ? 0.000 {?} {13.HB2} 3.177 0.050 0.050 ? 0.000 {?} 564667.50000 74354.50000 1 {?} 0 316 {14.HN} 7.952 0.050 0.050 ? 0.000 {?} {13.HB1} 3.273 0.050 0.050 ? 0.000 {?} 536361.50000 62683.50000 1 {?} 0 317 {13.HB1} 3.268 0.050 0.050 ? 0.000 {?} {14.HN} 7.960 0.050 0.050 ? 0.000 {?} 533259.50000 61476.50000 1 {?} 0 318 {13.HB2} 3.187 0.050 0.050 ? 0.000 {?} {14.HN} 7.959 0.050 0.050 ? 0.000 {?} 513815.00000 62175.50000 1 {?} 0 319 {7.HD22} 6.898 0.050 0.050 ? 0.000 {?} {7.HA} 4.484 0.050 0.050 ? 0.000 {?} 433340.00000 58450.00000 1 {?} 0 320 {16.HN} 7.784 0.050 0.050 ? 0.000 {?} {16.HA} 3.840 0.050 0.050 ? 0.000 {?} 1559206.00000 196064.50000 1 {?} 0 321 {17.HN} 7.772 0.050 0.050 ? 0.000 {?} {17.HA} 4.006 0.050 0.050 ? 0.000 {?} 1630902.00000 201405.00000 1 {?} 0 322 {16.HN} 7.780 0.050 0.050 ? 0.000 {?} {16.HB} 1.873 0.050 0.050 ? 0.000 {?} 2468874.50000 290945.50000 1 {?} 0 323 {16.HN} 7.784 0.050 0.050 ? 0.000 {?} {16.HG2#} 0.887 0.050 0.050 ? 0.000 {?} 2751055.00000 333972.50000 1 {?} 0 324 {16.HA} 3.828 0.050 0.050 ? 0.000 {?} {16.HB} 1.875 0.050 0.050 ? 0.000 {?} 1295237.50000 161516.50000 1 {?} 0 326 {16.HB} 1.871 0.050 0.050 ? 0.000 {?} {16.HG2#} 0.890 0.050 0.050 ? 0.000 {?} 4587528.50000 531823.50000 1 {?} 0 327 {16.HG2#} 0.890 0.050 0.050 ? 0.000 {?} {16.HB} 1.873 0.050 0.050 ? 0.000 {?} 6797474.50000 913769.00000 1 {?} 0 328 {16.HB} 1.878 0.050 0.050 ? 0.000 {?} {16.HA} 3.840 0.050 0.050 ? 0.000 {?} 1366366.50000 162554.00000 1 {?} 0 330 {16.HG2#} 0.881 0.050 0.050 ? 0.000 {?} {16.HN} 7.778 0.050 0.050 ? 0.000 {?} 2683317.50000 363009.00000 1 {?} 0 331 {16.HB} 1.878 0.050 0.050 ? 0.000 {?} {16.HN} 7.776 0.050 0.050 ? 0.000 {?} 1907509.50000 225603.00000 1 {?} 0 332 {16.HA} 3.842 0.050 0.050 ? 0.000 {?} {16.HN} 7.783 0.050 0.050 ? 0.000 {?} 1350831.00000 173578.00000 1 {?} 0 333 {17.HN} 7.779 0.050 0.050 ? 0.000 {?} {17.HG#} 1.308 0.050 0.050 ? 0.000 {?} 717648.50000 82099.00000 1 {?} 0 334 {17.HN} 7.777 0.050 0.050 ? 0.000 {?} {17.HD2} 1.576 0.050 0.050 ? 0.000 {?} 1638922.00000 192615.00000 1 {?} 0 335 {17.HN} 7.782 0.050 0.050 ? 0.000 {?} {17.HD1} 1.672 0.050 0.050 ? 0.000 {?} 2411939.00000 285107.50000 1 {?} 0 336 {17.HA} 4.015 0.050 0.050 ? 0.000 {?} {17.HD2} 1.573 0.050 0.050 ? 0.000 {?} 1007386.50000 125906.00000 1 {?} 0 337 {17.HA} 4.018 0.050 0.050 ? 0.000 {?} {17.HD1} 1.662 0.050 0.050 ? 0.000 {?} 814542.50000 98094.00000 1 {?} 0 338 {17.HA} 3.999 0.050 0.050 ? 0.000 {?} {17.HG#} 1.313 0.050 0.050 ? 0.000 {?} 403940.50000 44415.50000 1 {?} 0 339 {17.HE#} 2.864 0.050 0.050 ? 0.000 {?} {17.HG#} 1.313 0.050 0.050 ? 0.000 {?} 420082.00000 48430.50000 1 {?} 0 340 {17.HE#} 2.855 0.050 0.050 ? 0.000 {?} {17.HD2} 1.564 0.050 0.050 ? 0.000 {?} 660305.00000 74118.00000 1 {?} 0 341 {17.HE#} 2.866 0.050 0.050 ? 0.000 {?} {17.HD1} 1.685 0.050 0.050 ? 0.000 {?} 1572840.50000 184685.50000 1 {?} 0 342 {17.HD1} 1.673 0.050 0.050 ? 0.000 {?} {17.HD2} 1.591 0.050 0.050 ? 0.000 {?} 13897839.50000 1481857.50000 1 {?} 0 343 {17.HD2} 1.581 0.050 0.050 ? 0.000 {?} {17.HD1} 1.671 0.050 0.050 ? 0.000 {?} 13887767.00000 1569455.50000 1 {?} 0 344 {17.HG#} 1.318 0.050 0.050 ? 0.000 {?} {17.HE#} 2.871 0.050 0.050 ? 0.000 {?} 248888.50000 26147.00000 1 {?} 0 345 {17.HD2} 1.564 0.050 0.050 ? 0.000 {?} {17.HE#} 2.852 0.050 0.050 ? 0.000 {?} 501371.00000 58796.00000 1 {?} 0 346 {17.HD1} 1.670 0.050 0.050 ? 0.000 {?} {17.HE#} 2.863 0.050 0.050 ? 0.000 {?} 1122481.00000 132021.50000 1 {?} 0 347 {17.HG#} 1.308 0.050 0.050 ? 0.000 {?} {17.HA} 4.009 0.050 0.050 ? 0.000 {?} 883872.50000 85771.50000 1 {?} 0 348 {17.HD2} 1.568 0.050 0.050 ? 0.000 {?} {17.HA} 4.016 0.050 0.050 ? 0.000 {?} 1550282.50000 181902.50000 1 {?} 0 349 {17.HD1} 1.669 0.050 0.050 ? 0.000 {?} {17.HA} 4.013 0.050 0.050 ? 0.000 {?} 1234358.50000 157353.00000 1 {?} 0 350 {17.HG#} 1.312 0.050 0.050 ? 0.000 {?} {17.HN} 7.772 0.050 0.050 ? 0.000 {?} 630405.50000 77520.50000 1 {?} 0 351 {17.HD2} 1.580 0.050 0.050 ? 0.000 {?} {17.HN} 7.761 0.050 0.050 ? 0.000 {?} 1398676.00000 159763.50000 1 {?} 0 352 {17.HD1} 1.666 0.050 0.050 ? 0.000 {?} {17.HN} 7.769 0.050 0.050 ? 0.000 {?} 1814453.50000 197478.00000 1 {?} 0 353 {17.HA} 4.002 0.050 0.050 ? 0.000 {?} {17.HN} 7.774 0.050 0.050 ? 0.000 {?} 719195.50000 85393.50000 1 {?} 0 354 {16.HN} 7.787 0.050 0.050 ? 0.000 {?} {15.HA} 4.099 0.050 0.050 ? 0.000 {?} 994723.50000 118332.00000 1 {?} 0 355 {16.HN} 7.784 0.050 0.050 ? 0.000 {?} {14.HA} 3.918 0.050 0.050 ? 0.000 {?} 835107.00000 101141.50000 1 {?} 0 356 {13.HA} 4.187 0.050 0.050 ? 0.000 {?} {16.HB} 1.876 0.050 0.050 ? 0.000 {?} 394997.00000 46083.50000 1 {?} 0 357 {2.HN} 9.355 0.050 0.050 ? 0.000 {?} {2.HG12} 1.583 0.050 0.050 ? 0.000 {?} 314262.50000 39718.00000 1 {?} 0 358 {2.HN} 9.337 0.050 0.050 ? 0.000 {?} {2.HG11} 1.315 0.050 0.050 ? 0.000 {?} 204956.50000 22019.00000 1 {?} 0 359 {2.HN} 9.353 0.050 0.050 ? 0.000 {?} {2.HG2#} 0.969 0.050 0.050 ? 0.000 {?} 647302.50000 81787.00000 1 {?} 0 360 {3.HN} 8.681 0.050 0.050 ? 0.000 {?} {2.HG2#} 0.962 0.050 0.050 ? 0.000 {?} 980354.50000 122474.50000 1 {?} 0 361 {3.HN} 8.681 0.050 0.050 ? 0.000 {?} {2.HB} 1.919 0.050 0.050 ? 0.000 {?} 423621.50000 56645.00000 1 {?} 0 362 {4.HN} 7.737 0.050 0.050 ? 0.000 {?} {3.HG} 1.580 0.050 0.050 ? 0.000 {?} 1677308.00000 199541.50000 1 {?} 0 363 {4.HN} 7.734 0.050 0.050 ? 0.000 {?} {3.HB#} 1.713 0.050 0.050 ? 0.000 {?} 1690325.50000 195620.50000 1 {?} 0 364 {6.HN} 8.406 0.050 0.050 ? 0.000 {?} {6.HD1} 1.749 0.050 0.050 ? 0.000 {?} 1015719.50000 125665.00000 1 {?} 0 365 {6.HN} 8.405 0.050 0.050 ? 0.000 {?} {6.HD2} 1.862 0.050 0.050 ? 0.000 {?} 1298903.00000 162427.50000 1 {?} 0 366 {6.HN} 8.403 0.050 0.050 ? 0.000 {?} {6.HB#} 2.016 0.050 0.050 ? 0.000 {?} 1039559.00000 129653.00000 1 {?} 0 367 {5.HN} 7.783 0.050 0.050 ? 0.000 {?} {4.HB2} 2.781 0.050 0.050 ? 0.000 {?} 1336383.50000 159990.00000 1 {?} 0 368 {5.HN} 7.783 0.050 0.050 ? 0.000 {?} {4.HB1} 2.936 0.050 0.050 ? 0.000 {?} 796485.00000 96882.50000 1 {?} 0 369 {7.HN} 8.199 0.050 0.050 ? 0.000 {?} {6.HB#} 2.002 0.050 0.050 ? 0.000 {?} 539987.50000 65405.50000 1 {?} 0 370 {7.HN} 8.200 0.050 0.050 ? 0.000 {?} {6.HD2} 1.870 0.050 0.050 ? 0.000 {?} 565571.00000 68244.50000 1 {?} 0 371 {7.HN} 8.200 0.050 0.050 ? 0.000 {?} {6.HD1} 1.695 0.050 0.050 ? 0.000 {?} 344258.00000 42809.50000 1 {?} 0 372 {6.HD2} 1.864 0.050 0.050 ? 0.000 {?} {7.HN} 8.198 0.050 0.050 ? 0.000 {?} 333121.00000 38224.50000 1 {?} 0 373 {4.HB1} 2.922 0.050 0.050 ? 0.000 {?} {5.HN} 7.778 0.050 0.050 ? 0.000 {?} 550771.50000 63744.50000 1 {?} 0 374 {4.HB2} 2.779 0.050 0.050 ? 0.000 {?} {5.HN} 7.780 0.050 0.050 ? 0.000 {?} 1429581.00000 165300.50000 1 {?} 0 375 {8.HN} 7.977 0.050 0.050 ? 0.000 {?} {7.HB2} 2.829 0.050 0.050 ? 0.000 {?} 752396.00000 86989.50000 1 {?} 0 376 {8.HN} 7.980 0.050 0.050 ? 0.000 {?} {7.HB1} 2.940 0.050 0.050 ? 0.000 {?} 613745.50000 74766.00000 1 {?} 0 377 {7.HB1} 2.919 0.050 0.050 ? 0.000 {?} {8.HN} 7.976 0.050 0.050 ? 0.000 {?} 394843.00000 50834.50000 1 {?} 0 378 {7.HB2} 2.839 0.050 0.050 ? 0.000 {?} {8.HN} 7.972 0.050 0.050 ? 0.000 {?} 615834.00000 72539.50000 1 {?} 0 379 {10.HN} 8.369 0.050 0.050 ? 0.000 {?} {9.HB} 2.171 0.050 0.050 ? 0.000 {?} 1193403.50000 126702.50000 1 {?} 0 380 {9.HN} 8.352 0.050 0.050 ? 0.000 {?} {8.HB#} 2.033 0.050 0.050 ? 0.000 {?} 524869.00000 64724.50000 1 {?} 0 382 {12.HN} 8.012 0.050 0.050 ? 0.000 {?} {11.HB2} 2.807 0.050 0.050 ? 0.000 {?} 609479.50000 70774.50000 1 {?} 0 383 {12.HN} 8.006 0.050 0.050 ? 0.000 {?} {11.HB1} 2.968 0.050 0.050 ? 0.000 {?} 495194.50000 58605.00000 1 {?} 0 385 {10.HN} 8.370 0.050 0.050 ? 0.000 {?} {9.HG1#} 0.898 0.050 0.050 ? 0.000 {?} 1354370.00000 182323.00000 1 {?} 0 387 {15.HN} 7.735 0.050 0.050 ? 0.000 {?} {14.HB#} 1.949 0.050 0.050 ? 0.000 {?} 2317366.50000 269701.00000 1 {?} 0 388 {16.HN} 7.782 0.050 0.050 ? 0.000 {?} {15.HB#} 1.998 0.050 0.050 ? 0.000 {?} 1361390.50000 164071.50000 1 {?} 0 389 {2.HA} 3.928 0.050 0.050 ? 0.000 {?} {2.HG11} 1.313 0.050 0.050 ? 0.000 {?} 554911.50000 68262.00000 1 {?} 0 390 {2.HA} 3.929 0.050 0.050 ? 0.000 {?} {2.HG12} 1.575 0.050 0.050 ? 0.000 {?} 789930.00000 85901.00000 1 {?} 0 391 {2.HG12} 1.577 0.050 0.050 ? 0.000 {?} {2.HG11} 1.315 0.050 0.050 ? 0.000 {?} 6241835.50000 746118.00000 1 {?} 0 392 {2.HB} 1.916 0.050 0.050 ? 0.000 {?} {2.HG11} 1.314 0.050 0.050 ? 0.000 {?} 520980.50000 62390.00000 1 {?} 0 393 {2.HG11} 1.314 0.050 0.050 ? 0.000 {?} {2.HG12} 1.575 0.050 0.050 ? 0.000 {?} 6289117.00000 768328.50000 1 {?} 0 394 {2.HG12} 1.578 0.050 0.050 ? 0.000 {?} {2.HA} 3.922 0.050 0.050 ? 0.000 {?} 983871.00000 118785.00000 1 {?} 0 395 {2.HA} 3.928 0.050 0.050 ? 0.000 {?} {5.HG2#} 0.893 0.050 0.050 ? 0.000 {?} 1320369.50000 145714.50000 1 {?} 0 396 {5.HB} 2.031 0.050 0.050 ? 0.000 {?} {5.HG2#} 0.896 0.050 0.050 ? 0.000 {?} 2114459.50000 249117.00000 1 {?} 0 397 {3.HA} 4.078 0.050 0.050 ? 0.000 {?} {6.HD2} 1.867 0.050 0.050 ? 0.000 {?} 374099.50000 45194.50000 1 {?} 0 398 {3.HA} 4.076 0.050 0.050 ? 0.000 {?} {6.HD1} 1.750 0.050 0.050 ? 0.000 {?} 441834.00000 52111.00000 1 {?} 0 399 {13.HD#} 7.231 0.050 0.050 ? 0.000 {?} {13.HA} 4.194 0.050 0.050 ? 0.000 {?} 1791569.50000 238903.50000 1 {?} 0 400 {13.HD#} 7.225 0.050 0.050 ? 0.000 {?} {13.HB2} 3.169 0.050 0.050 ? 0.000 {?} 1189471.00000 146150.50000 1 {?} 0 401 {13.HD#} 7.225 0.050 0.050 ? 0.000 {?} {13.HB1} 3.294 0.050 0.050 ? 0.000 {?} 1297896.00000 147714.50000 1 {?} 0 402 {13.HB1} 3.275 0.050 0.050 ? 0.000 {?} {13.HD#} 7.214 0.050 0.050 ? 0.000 {?} 775426.50000 94208.50000 1 {?} 0 403 {13.HB2} 3.182 0.050 0.050 ? 0.000 {?} {13.HD#} 7.218 0.050 0.050 ? 0.000 {?} 874641.00000 106761.00000 1 {?} 0 404 {14.HD#} 1.729 0.050 0.050 ? 0.000 {?} {13.HD#} 7.218 0.050 0.050 ? 0.000 {?} 394412.50000 49085.50000 1 {?} 0 405 {13.HD#} 7.211 0.050 0.050 ? 0.000 {?} {14.HD#} 1.727 0.050 0.050 ? 0.000 {?} 995116.50000 95127.00000 1 {?} 0 407 {3.HB#} 1.712 0.050 0.050 ? 0.000 {?} {4.HN} 7.735 0.050 0.050 ? 0.000 {?} 1246428.00000 143196.50000 1 {?} 0 408 {3.HA} 4.077 0.050 0.050 ? 0.000 {?} {6.HB#} 2.015 0.050 0.050 ? 0.000 {?} 555922.50000 63896.00000 1 {?} 0 409 {17.HN} 7.781 0.050 0.050 ? 0.000 {?} {17.HB#} 1.905 0.050 0.050 ? 0.000 {?} 1719493.50000 194380.50000 1 {?} 0 410 {14.HA} 3.910 0.050 0.050 ? 0.000 {?} {17.HB#} 1.905 0.050 0.050 ? 0.000 {?} 1303703.00000 142100.00000 1 {?} 0 411 {13.HA} 4.171 0.050 0.050 ? 0.000 {?} {16.HG2#} 0.891 0.050 0.050 ? 0.000 {?} 302274.00000 34013.50000 1 {?} 0 412 {12.HA} 4.142 0.050 0.050 ? 0.000 {?} {15.HD#} 1.677 0.050 0.050 ? 0.000 {?} 402219.00000 46867.50000 1 {?} 0 413 {18.H'} 7.364 0.050 0.050 ? 0.000 {?} {18.H} 7.048 0.050 0.050 ? 0.000 {?} 1264325.00000 186650.00000 1 {?} 0 414 {18.H} 7.045 0.050 0.050 ? 0.000 {?} {18.H'} 7.364 0.050 0.050 ? 0.000 {?} 1234779.50000 166323.00000 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 10.994 ppm . . . 4.729 . 2 30892 1 2 . . H 1 H 1 folded 10.994 ppm . . . 4.729 . 1 30892 1 stop_ save_