data_30516 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30516 _Entry.Title ; The peptide PaAMP1B3 is an analog derived from the PaAMP1. The sequence of the ribosomal protein of Pyrobaculum aerophylum was used as template for rational design, using the Joker algorithm. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-09-19 _Entry.Accession_date 2018-09-19 _Entry.Last_release_date 2018-10-10 _Entry.Original_release_date 2018-10-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30516 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 H. Mundim H. M. . . 30516 2 E. Alves E. S.F. . . 30516 3 L. Rodrigues L. V. . . 30516 4 L. Liao L. M. . . 30516 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PAM . 30516 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30516 spectral_peak_list 4 30516 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 38 30516 '15N chemical shifts' 19 30516 '1H chemical shifts' 112 30516 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-09-17 . original BMRB . 30516 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6MI9 . 30516 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30516 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR SOLUTION STRUCTURE OF THE ANTIMICROBIAL PEPTIDE PAAMP1B3. ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 H. Mundim H. M. . . 30516 1 2 E. Alves E. S.F. . . 30516 1 3 L. Liao L. M. . . 30516 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30516 _Assembly.ID 1 _Assembly.Name PRO-MET-ALA-ARG-ASN-LYS-ILE-LEU-GLY-LYS-ILE-LEU-ARG-LYS-ILE-ALA-ALA-PHE-LYS _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30516 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30516 _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 ; PMARNKILGKILRKIAAFKX ; _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 20 _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 2172.791 _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 . PRO . 30516 1 2 . MET . 30516 1 3 . ALA . 30516 1 4 . ARG . 30516 1 5 . ASN . 30516 1 6 . LYS . 30516 1 7 . ILE . 30516 1 8 . LEU . 30516 1 9 . GLY . 30516 1 10 . LYS . 30516 1 11 . ILE . 30516 1 12 . LEU . 30516 1 13 . ARG . 30516 1 14 . LYS . 30516 1 15 . ILE . 30516 1 16 . ALA . 30516 1 17 . ALA . 30516 1 18 . PHE . 30516 1 19 . LYS . 30516 1 20 . NH2 . 30516 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 . PRO 1 1 30516 1 . MET 2 2 30516 1 . ALA 3 3 30516 1 . ARG 4 4 30516 1 . ASN 5 5 30516 1 . LYS 6 6 30516 1 . ILE 7 7 30516 1 . LEU 8 8 30516 1 . GLY 9 9 30516 1 . LYS 10 10 30516 1 . ILE 11 11 30516 1 . LEU 12 12 30516 1 . ARG 13 13 30516 1 . LYS 14 14 30516 1 . ILE 15 15 30516 1 . ALA 16 16 30516 1 . ALA 17 17 30516 1 . PHE 18 18 30516 1 . LYS 19 19 30516 1 . NH2 20 20 30516 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 30516 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30516 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 30516 _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' . . . . . . . . . . . . . . . . 30516 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 30516 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 30516 NH2 N SMILES ACDLabs 10.04 30516 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30516 NH2 [NH2] SMILES CACTVS 3.341 30516 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30516 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30516 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30516 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 30516 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30516 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30516 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30516 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30516 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 30516 NH2 2 . SING N HN2 no N 2 . 30516 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30516 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM PaAMP1B3, 100 mM [U-98% 2H] SDS-D25, 5 % v/v [U-98% 2H] TMSP-d4, 90 % v/v H2O, 10 % v/v [U-99% 2H] D2O, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PaAMP1B3 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 30516 1 2 SDS-D25 '[U-98% 2H]' . . . . . . 100 . . mM . . . . 30516 1 3 TMSP-d4 '[U-98% 2H]' . . . . . . 5 . . '% v/v' . . . . 30516 1 4 H2O 'natural abundance' . . . . . . 90 . . '% v/v' . . . . 30516 1 5 D2O '[U-99% 2H]' . . . . . . 10 . . '% v/v' . . . . 30516 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 30516 _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 pH 4.3 . pH 30516 1 pressure 1 . atm 30516 1 temperature 298 . K 30516 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30516 _Software.ID 1 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30516 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30516 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30516 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30516 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30516 2 . 'structure calculation' 30516 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30516 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30516 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30516 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30516 _Software.ID 4 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30516 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'geometry optimization' 30516 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 30516 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30516 _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 AvanceIII . 500 . . . 30516 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 30516 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30516 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30516 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30516 1 4 '2D 1H-15N HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30516 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 30516 _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 TSP 'methyl protons' . . . . Hz 0.000 internal indirect 0.25144953 . . . . . 30516 1 H 1 TSP 'methyl protons' . . . . Hz 0.000 internal direct 1.0 . . . . . 30516 1 N 15 TSP 'methyl protons' . . . . Hz 0.000 internal indirect 0.10132912 . . . . . 30516 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 30516 _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' . . . 30516 1 2 '2D 1H-1H NOESY' . . . 30516 1 3 '2D 1H-13C HSQC' . . . 30516 1 4 '2D 1H-15N HMQC' . . . 30516 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 PRO HA H 1 4.7210 0.0000 . 1 . . . . A 1 PRO HA . 30516 1 2 . 1 1 1 1 PRO HB2 H 1 2.0690 0.0000 . 1 . . . . A 1 PRO HB2 . 30516 1 3 . 1 1 1 1 PRO HD2 H 1 3.4320 0.0000 . 1 . . . . A 1 PRO HD2 . 30516 1 4 . 1 1 1 1 PRO CB C 13 32.3880 0.0000 . 1 . . . . A 1 PRO CB . 30516 1 5 . 1 1 1 1 PRO CD C 13 49.3740 0.0000 . 1 . . . . A 1 PRO CD . 30516 1 6 . 1 1 1 1 PRO N N 15 117.6280 0.0000 . 1 . . . . A 1 PRO N . 30516 1 7 . 1 1 2 2 MET H H 1 8.5380 0.0000 . 1 . . . . A 2 MET H . 30516 1 8 . 1 1 2 2 MET HA H 1 4.4800 0.0000 . 1 . . . . A 2 MET HA . 30516 1 9 . 1 1 2 2 MET HB2 H 1 2.0520 0.0000 . 1 . . . . A 2 MET HB2 . 30516 1 10 . 1 1 2 2 MET HB3 H 1 2.0380 0.0000 . 1 . . . . A 2 MET HB3 . 30516 1 11 . 1 1 2 2 MET HG2 H 1 2.5720 0.0000 . 1 . . . . A 2 MET HG2 . 30516 1 12 . 1 1 2 2 MET CA C 13 56.2420 0.0000 . 1 . . . . A 2 MET CA . 30516 1 13 . 1 1 2 2 MET CB C 13 32.6010 0.0000 . 1 . . . . A 2 MET CB . 30516 1 14 . 1 1 2 2 MET CG C 13 32.0420 0.0000 . 1 . . . . A 2 MET CG . 30516 1 15 . 1 1 2 2 MET N N 15 120.0810 0.0000 . 1 . . . . A 2 MET N . 30516 1 16 . 1 1 3 3 ALA H H 1 8.2950 0.0000 . 1 . . . . A 3 ALA H . 30516 1 17 . 1 1 3 3 ALA HA H 1 4.3090 0.0000 . 1 . . . . A 3 ALA HA . 30516 1 18 . 1 1 3 3 ALA HB1 H 1 1.4210 0.0000 . 1 . . . . A 3 ALA HB1 . 30516 1 19 . 1 1 3 3 ALA HB2 H 1 1.4210 0.0000 . 1 . . . . A 3 ALA HB2 . 30516 1 20 . 1 1 3 3 ALA HB3 H 1 1.4210 0.0000 . 1 . . . . A 3 ALA HB3 . 30516 1 21 . 1 1 3 3 ALA CA C 13 52.9790 0.0000 . 1 . . . . A 3 ALA CA . 30516 1 22 . 1 1 3 3 ALA N N 15 124.7810 0.0000 . 1 . . . . A 3 ALA N . 30516 1 23 . 1 1 4 4 ARG H H 1 8.1680 0.0000 . 1 . . . . A 4 ARG H . 30516 1 24 . 1 1 4 4 ARG HA H 1 4.2260 0.0000 . 1 . . . . A 4 ARG HA . 30516 1 25 . 1 1 4 4 ARG HB2 H 1 1.8940 0.0000 . 1 . . . . A 4 ARG HB2 . 30516 1 26 . 1 1 4 4 ARG HG2 H 1 1.6270 0.0000 . 1 . . . . A 4 ARG HG2 . 30516 1 27 . 1 1 4 4 ARG HD2 H 1 3.2140 0.0000 . 1 . . . . A 4 ARG HD2 . 30516 1 28 . 1 1 4 4 ARG HD3 H 1 3.1380 0.0000 . 1 . . . . A 4 ARG HD3 . 30516 1 29 . 1 1 4 4 ARG HE H 1 7.1420 0.0000 . 1 . . . . A 4 ARG HE . 30516 1 30 . 1 1 4 4 ARG CA C 13 57.1250 0.0000 . 1 . . . . A 4 ARG CA . 30516 1 31 . 1 1 4 4 ARG CB C 13 29.8110 0.0000 . 1 . . . . A 4 ARG CB . 30516 1 32 . 1 1 4 4 ARG CD C 13 43.4630 0.0000 . 1 . . . . A 4 ARG CD . 30516 1 33 . 1 1 4 4 ARG N N 15 118.0870 0.0000 . 1 . . . . A 4 ARG N . 30516 1 34 . 1 1 5 5 ASN H H 1 8.1790 0.0000 . 1 . . . . A 5 ASN H . 30516 1 35 . 1 1 5 5 ASN HA H 1 4.5980 0.0000 . 1 . . . . A 5 ASN HA . 30516 1 36 . 1 1 5 5 ASN HB2 H 1 2.8330 0.0000 . 1 . . . . A 5 ASN HB2 . 30516 1 37 . 1 1 5 5 ASN HD21 H 1 7.5320 0.0000 . 1 . . . . A 5 ASN HD21 . 30516 1 38 . 1 1 5 5 ASN HD22 H 1 6.7560 0.0000 . 1 . . . . A 5 ASN HD22 . 30516 1 39 . 1 1 5 5 ASN CB C 13 38.8090 0.0000 . 1 . . . . A 5 ASN CB . 30516 1 40 . 1 1 5 5 ASN N N 15 117.7270 0.0000 . 1 . . . . A 5 ASN N . 30516 1 41 . 1 1 6 6 LYS H H 1 8.1400 0.0000 . 1 . . . . A 6 LYS H . 30516 1 42 . 1 1 6 6 LYS HA H 1 4.2830 0.0000 . 1 . . . . A 6 LYS HA . 30516 1 43 . 1 1 6 6 LYS HB2 H 1 1.9860 0.0000 . 1 . . . . A 6 LYS HB2 . 30516 1 44 . 1 1 6 6 LYS HB3 H 1 1.9610 0.0000 . 1 . . . . A 6 LYS HB3 . 30516 1 45 . 1 1 6 6 LYS HD2 H 1 1.7320 0.0000 . 1 . . . . A 6 LYS HD2 . 30516 1 46 . 1 1 6 6 LYS CA C 13 57.7570 0.0000 . 1 . . . . A 6 LYS CA . 30516 1 47 . 1 1 6 6 LYS CB C 13 31.6480 0.0000 . 1 . . . . A 6 LYS CB . 30516 1 48 . 1 1 6 6 LYS N N 15 119.7390 0.0000 . 1 . . . . A 6 LYS N . 30516 1 49 . 1 1 7 7 ILE H H 1 7.9960 0.0000 . 1 . . . . A 7 ILE H . 30516 1 50 . 1 1 7 7 ILE HA H 1 3.8770 0.0000 . 1 . . . . A 7 ILE HA . 30516 1 51 . 1 1 7 7 ILE HB H 1 1.9840 0.0000 . 1 . . . . A 7 ILE HB . 30516 1 52 . 1 1 7 7 ILE HG13 H 1 1.2440 0.0000 . 1 . . . . A 7 ILE HG13 . 30516 1 53 . 1 1 7 7 ILE HD11 H 1 0.9110 0.0000 . 1 . . . . A 7 ILE HD11 . 30516 1 54 . 1 1 7 7 ILE HD12 H 1 0.9110 0.0000 . 1 . . . . A 7 ILE HD12 . 30516 1 55 . 1 1 7 7 ILE HD13 H 1 0.9110 0.0000 . 1 . . . . A 7 ILE HD13 . 30516 1 56 . 1 1 7 7 ILE CA C 13 63.7120 0.0000 . 1 . . . . A 7 ILE CA . 30516 1 57 . 1 1 7 7 ILE CB C 13 37.7970 0.0000 . 1 . . . . A 7 ILE CB . 30516 1 58 . 1 1 7 7 ILE N N 15 119.5730 0.0000 . 1 . . . . A 7 ILE N . 30516 1 59 . 1 1 8 8 LEU H H 1 8.1920 0.0000 . 1 . . . . A 8 LEU H . 30516 1 60 . 1 1 8 8 LEU HA H 1 3.9750 0.0000 . 1 . . . . A 8 LEU HA . 30516 1 61 . 1 1 8 8 LEU HB2 H 1 1.7740 0.0000 . 1 . . . . A 8 LEU HB2 . 30516 1 62 . 1 1 8 8 LEU HG H 1 1.4240 0.0000 . 1 . . . . A 8 LEU HG . 30516 1 63 . 1 1 8 8 LEU HD11 H 1 0.9160 0.0000 . 1 . . . . A 8 LEU HD11 . 30516 1 64 . 1 1 8 8 LEU HD12 H 1 0.9160 0.0000 . 1 . . . . A 8 LEU HD12 . 30516 1 65 . 1 1 8 8 LEU HD13 H 1 0.9160 0.0000 . 1 . . . . A 8 LEU HD13 . 30516 1 66 . 1 1 8 8 LEU CA C 13 58.3590 0.0000 . 1 . . . . A 8 LEU CA . 30516 1 67 . 1 1 8 8 LEU CB C 13 41.4750 0.0000 . 1 . . . . A 8 LEU CB . 30516 1 68 . 1 1 8 8 LEU N N 15 120.2590 0.0000 . 1 . . . . A 8 LEU N . 30516 1 69 . 1 1 9 9 GLY H H 1 8.1890 0.0000 . 1 . . . . A 9 GLY H . 30516 1 70 . 1 1 9 9 GLY HA2 H 1 3.6930 0.0000 . 1 . . . . A 9 GLY HA2 . 30516 1 71 . 1 1 9 9 GLY CA C 13 47.4260 0.0000 . 1 . . . . A 9 GLY CA . 30516 1 72 . 1 1 9 9 GLY N N 15 104.7570 0.0000 . 1 . . . . A 9 GLY N . 30516 1 73 . 1 1 10 10 LYS H H 1 7.5680 0.0000 . 1 . . . . A 10 LYS H . 30516 1 74 . 1 1 10 10 LYS HA H 1 4.0450 0.0000 . 1 . . . . A 10 LYS HA . 30516 1 75 . 1 1 10 10 LYS HB2 H 1 2.0150 0.0000 . 1 . . . . A 10 LYS HB2 . 30516 1 76 . 1 1 10 10 LYS HG2 H 1 1.4890 0.0000 . 1 . . . . A 10 LYS HG2 . 30516 1 77 . 1 1 10 10 LYS HD2 H 1 1.7350 0.0000 . 1 . . . . A 10 LYS HD2 . 30516 1 78 . 1 1 10 10 LYS CA C 13 58.7290 0.0000 . 1 . . . . A 10 LYS CA . 30516 1 79 . 1 1 10 10 LYS CB C 13 31.9160 0.0000 . 1 . . . . A 10 LYS CB . 30516 1 80 . 1 1 10 10 LYS N N 15 120.5160 0.0000 . 1 . . . . A 10 LYS N . 30516 1 81 . 1 1 11 11 ILE H H 1 8.0350 0.0000 . 1 . . . . A 11 ILE H . 30516 1 82 . 1 1 11 11 ILE HA H 1 3.6260 0.0000 . 1 . . . . A 11 ILE HA . 30516 1 83 . 1 1 11 11 ILE HB H 1 2.0850 0.0000 . 1 . . . . A 11 ILE HB . 30516 1 84 . 1 1 11 11 ILE HG12 H 1 0.8890 0.0000 . 1 . . . . A 11 ILE HG12 . 30516 1 85 . 1 1 11 11 ILE HG13 H 1 1.0360 0.0000 . 1 . . . . A 11 ILE HG13 . 30516 1 86 . 1 1 11 11 ILE HG21 H 1 0.8890 0.0000 . 1 . . . . A 11 ILE HG21 . 30516 1 87 . 1 1 11 11 ILE HG22 H 1 0.8890 0.0000 . 1 . . . . A 11 ILE HG22 . 30516 1 88 . 1 1 11 11 ILE HG23 H 1 0.8890 0.0000 . 1 . . . . A 11 ILE HG23 . 30516 1 89 . 1 1 11 11 ILE HD11 H 1 0.8900 0.0000 . 1 . . . . A 11 ILE HD11 . 30516 1 90 . 1 1 11 11 ILE HD12 H 1 0.8900 0.0000 . 1 . . . . A 11 ILE HD12 . 30516 1 91 . 1 1 11 11 ILE HD13 H 1 0.8900 0.0000 . 1 . . . . A 11 ILE HD13 . 30516 1 92 . 1 1 11 11 ILE CA C 13 65.4900 0.0000 . 1 . . . . A 11 ILE CA . 30516 1 93 . 1 1 11 11 ILE CB C 13 37.9490 0.0000 . 1 . . . . A 11 ILE CB . 30516 1 94 . 1 1 11 11 ILE N N 15 119.5840 0.0000 . 1 . . . . A 11 ILE N . 30516 1 95 . 1 1 12 12 LEU H H 1 7.9730 0.0000 . 1 . . . . A 12 LEU H . 30516 1 96 . 1 1 12 12 LEU HA H 1 3.9970 0.0000 . 1 . . . . A 12 LEU HA . 30516 1 97 . 1 1 12 12 LEU HB2 H 1 1.8760 0.0000 . 1 . . . . A 12 LEU HB2 . 30516 1 98 . 1 1 12 12 LEU CA C 13 58.3590 0.0000 . 1 . . . . A 12 LEU CA . 30516 1 99 . 1 1 12 12 LEU CB C 13 41.0550 0.0000 . 1 . . . . A 12 LEU CB . 30516 1 100 . 1 1 12 12 LEU N N 15 117.1020 0.0000 . 1 . . . . A 12 LEU N . 30516 1 101 . 1 1 13 13 ARG H H 1 8.4590 0.0000 . 1 . . . . A 13 ARG H . 30516 1 102 . 1 1 13 13 ARG HA H 1 4.0050 0.0000 . 1 . . . . A 13 ARG HA . 30516 1 103 . 1 1 13 13 ARG HB2 H 1 1.8740 0.0000 . 1 . . . . A 13 ARG HB2 . 30516 1 104 . 1 1 13 13 ARG HG2 H 1 1.5600 0.0000 . 1 . . . . A 13 ARG HG2 . 30516 1 105 . 1 1 13 13 ARG HD2 H 1 3.2220 0.0000 . 1 . . . . A 13 ARG HD2 . 30516 1 106 . 1 1 13 13 ARG HD3 H 1 3.1490 0.0000 . 1 . . . . A 13 ARG HD3 . 30516 1 107 . 1 1 13 13 ARG HE H 1 7.1750 0.0000 . 1 . . . . A 13 ARG HE . 30516 1 108 . 1 1 13 13 ARG CA C 13 59.2450 0.0000 . 1 . . . . A 13 ARG CA . 30516 1 109 . 1 1 13 13 ARG CB C 13 29.5170 0.0000 . 1 . . . . A 13 ARG CB . 30516 1 110 . 1 1 13 13 ARG N N 15 119.3490 0.0000 . 1 . . . . A 13 ARG N . 30516 1 111 . 1 1 14 14 LYS H H 1 7.6910 0.0000 . 1 . . . . A 14 LYS H . 30516 1 112 . 1 1 14 14 LYS HA H 1 4.1900 0.0000 . 1 . . . . A 14 LYS HA . 30516 1 113 . 1 1 14 14 LYS HB2 H 1 2.0220 0.0000 . 1 . . . . A 14 LYS HB2 . 30516 1 114 . 1 1 14 14 LYS HG2 H 1 1.4870 0.0000 . 1 . . . . A 14 LYS HG2 . 30516 1 115 . 1 1 14 14 LYS HD2 H 1 1.7330 0.0000 . 1 . . . . A 14 LYS HD2 . 30516 1 116 . 1 1 14 14 LYS HE2 H 1 2.9680 0.0000 . 1 . . . . A 14 LYS HE2 . 30516 1 117 . 1 1 14 14 LYS CA C 13 57.7730 0.0000 . 1 . . . . A 14 LYS CA . 30516 1 118 . 1 1 14 14 LYS CB C 13 32.7640 0.0000 . 1 . . . . A 14 LYS CB . 30516 1 119 . 1 1 14 14 LYS N N 15 120.3370 0.0000 . 1 . . . . A 14 LYS N . 30516 1 120 . 1 1 15 15 ILE H H 1 8.1080 0.0000 . 1 . . . . A 15 ILE H . 30516 1 121 . 1 1 15 15 ILE HA H 1 3.7690 0.0000 . 1 . . . . A 15 ILE HA . 30516 1 122 . 1 1 15 15 ILE HB H 1 1.9920 0.0000 . 1 . . . . A 15 ILE HB . 30516 1 123 . 1 1 15 15 ILE HG12 H 1 0.9370 0.0000 . 1 . . . . A 15 ILE HG12 . 30516 1 124 . 1 1 15 15 ILE HG13 H 1 1.1160 0.0000 . 2 . . . . A 15 ILE HG13 . 30516 1 125 . 1 1 15 15 ILE HG21 H 1 0.9370 0.0000 . 1 . . . . A 15 ILE HG21 . 30516 1 126 . 1 1 15 15 ILE HG22 H 1 0.9370 0.0000 . 1 . . . . A 15 ILE HG22 . 30516 1 127 . 1 1 15 15 ILE HG23 H 1 0.9370 0.0000 . 1 . . . . A 15 ILE HG23 . 30516 1 128 . 1 1 15 15 ILE HD11 H 1 0.8460 0.0000 . 1 . . . . A 15 ILE HD11 . 30516 1 129 . 1 1 15 15 ILE HD12 H 1 0.8460 0.0000 . 1 . . . . A 15 ILE HD12 . 30516 1 130 . 1 1 15 15 ILE HD13 H 1 0.8460 0.0000 . 1 . . . . A 15 ILE HD13 . 30516 1 131 . 1 1 15 15 ILE CA C 13 64.8610 0.0000 . 1 . . . . A 15 ILE CA . 30516 1 132 . 1 1 15 15 ILE CB C 13 38.0070 0.0000 . 1 . . . . A 15 ILE CB . 30516 1 133 . 1 1 15 15 ILE N N 15 119.6960 0.0000 . 1 . . . . A 15 ILE N . 30516 1 134 . 1 1 16 16 ALA H H 1 8.1730 0.0000 . 1 . . . . A 16 ALA H . 30516 1 135 . 1 1 16 16 ALA HA H 1 4.0520 0.0000 . 1 . . . . A 16 ALA HA . 30516 1 136 . 1 1 16 16 ALA HB1 H 1 1.4780 0.0000 . 1 . . . . A 16 ALA HB1 . 30516 1 137 . 1 1 16 16 ALA HB2 H 1 1.4780 0.0000 . 1 . . . . A 16 ALA HB2 . 30516 1 138 . 1 1 16 16 ALA HB3 H 1 1.4780 0.0000 . 1 . . . . A 16 ALA HB3 . 30516 1 139 . 1 1 16 16 ALA CA C 13 54.5300 0.0000 . 1 . . . . A 16 ALA CA . 30516 1 140 . 1 1 16 16 ALA CB C 13 18.3980 0.0000 . 1 . . . . A 16 ALA CB . 30516 1 141 . 1 1 16 16 ALA N N 15 120.3040 0.0000 . 1 . . . . A 16 ALA N . 30516 1 142 . 1 1 17 17 ALA H H 1 7.3960 0.0000 . 1 . . . . A 17 ALA H . 30516 1 143 . 1 1 17 17 ALA HA H 1 4.2150 0.0000 . 1 . . . . A 17 ALA HA . 30516 1 144 . 1 1 17 17 ALA HB1 H 1 1.3900 0.0000 . 1 . . . . A 17 ALA HB1 . 30516 1 145 . 1 1 17 17 ALA HB2 H 1 1.3900 0.0000 . 1 . . . . A 17 ALA HB2 . 30516 1 146 . 1 1 17 17 ALA HB3 H 1 1.3900 0.0000 . 1 . . . . A 17 ALA HB3 . 30516 1 147 . 1 1 17 17 ALA CA C 13 53.1590 0.0000 . 1 . . . . A 17 ALA CA . 30516 1 148 . 1 1 17 17 ALA CB C 13 18.8120 0.0000 . 1 . . . . A 17 ALA CB . 30516 1 149 . 1 1 17 17 ALA N N 15 117.9010 0.0000 . 1 . . . . A 17 ALA N . 30516 1 150 . 1 1 18 18 PHE H H 1 7.8470 0.0000 . 1 . . . . A 18 PHE H . 30516 1 151 . 1 1 18 18 PHE HA H 1 4.5190 0.0000 . 1 . . . . A 18 PHE HA . 30516 1 152 . 1 1 18 18 PHE HB2 H 1 3.2560 0.0000 . 1 . . . . A 18 PHE HB2 . 30516 1 153 . 1 1 18 18 PHE HB3 H 1 3.1630 0.0000 . 1 . . . . A 18 PHE HB3 . 30516 1 154 . 1 1 18 18 PHE HD1 H 1 7.2840 0.0000 . 1 . . . . A 18 PHE HD1 . 30516 1 155 . 1 1 18 18 PHE HE1 H 1 7.3540 0.0000 . 1 . . . . A 18 PHE HE1 . 30516 1 156 . 1 1 18 18 PHE CA C 13 59.0590 0.0000 . 1 . . . . A 18 PHE CA . 30516 1 157 . 1 1 18 18 PHE CB C 13 39.8850 0.0000 . 1 . . . . A 18 PHE CB . 30516 1 158 . 1 1 18 18 PHE N N 15 119.0170 0.0000 . 1 . . . . A 18 PHE N . 30516 1 159 . 1 1 19 19 LYS HA H 1 4.2030 0.0000 . 1 . . . . A 19 LYS HA . 30516 1 160 . 1 1 19 19 LYS HB2 H 1 1.8940 0.0000 . 1 . . . . A 19 LYS HB2 . 30516 1 161 . 1 1 19 19 LYS HG2 H 1 1.4670 0.0000 . 1 . . . . A 19 LYS HG2 . 30516 1 162 . 1 1 19 19 LYS HD2 H 1 1.7480 0.0000 . 1 . . . . A 19 LYS HD2 . 30516 1 163 . 1 1 19 19 LYS HD3 H 1 1.7480 0.0000 . 1 . . . . A 19 LYS HD3 . 30516 1 164 . 1 1 19 19 LYS HE2 H 1 2.9840 0.0000 . 1 . . . . A 19 LYS HE2 . 30516 1 165 . 1 1 19 19 LYS CA C 13 55.9440 0.0000 . 1 . . . . A 19 LYS CA . 30516 1 166 . 1 1 19 19 LYS CB C 13 32.7390 0.0000 . 1 . . . . A 19 LYS CB . 30516 1 167 . 1 1 19 19 LYS CE C 13 42.1900 0.0000 . 1 . . . . A 19 LYS CE . 30516 1 168 . 1 1 19 19 LYS N N 15 121.2960 0.0000 . 1 . . . . A 19 LYS N . 30516 1 169 . 1 1 20 20 NH2 HN1 H 1 7.7130 0.0000 . 1 . . . . A 20 NH2 HN1 . 30516 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 30516 _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.Experiment_ID 4 _Spectral_peak_list.Experiment_name '2D 1H-15N HMQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1Hx 15Ny 15Nhmqc701.nv 6009.61572266 3548.6159668 500.131988525 50.6839981079 1Hx.L 1Hx.P 1Hx.W 1Hx.B 1Hx.E 1Hx.J 1Hx.U 15Ny.L 15Ny.P 15Ny.W 15Ny.B 15Ny.E 15Ny.J 15Ny.U vol int stat comment flag0 0 {2.H} 8.53629 0.06145 0.06742 ++ {0.0} {} {2.N} 120.19565 1.12979 1.25581 ++ {0.0} {} 0.0 4.9374 0 {} 0 1 {13.H} 8.45786 0.04042 0.03738 ++ {0.0} {} {13.N} 119.46310 1.50718 1.37719 ++ {0.0} {} 0.0 4.1150 0 {} 0 2 {3.H} 8.29129 0.09348 0.09405 ++ {0.0} {} {3.N} 124.79557 1.37467 1.38034 ++ {0.0} {} 0.0 4.4518 0 {} 0 3 {4.H} 8.10195 0.16068 0.19016 ++ {0.0} {} {4.N} 118.20077 0.90005 2.25318 ++ {0.0} {} 0.0 6.0260 0 {} 0 4 {1.H} 8.24433 0.08403 0.03798 ++ {0.0} {} {1.N} 117.66500 1.12434 0.50709 ++ {0.0} {} 0.0 2.8562 0 {} 0 5 {16.H} 8.15510 0.08053 0.10197 ++ {0.0} {} {16.N} 120.41772 1.49255 1.91691 ++ {0.0} {} 0.0 6.6520 0 {} 0 6 {5.H} 8.17783 0.08738 0.12796 ++ {0.0} {} {5.N} 117.73891 1.55755 0.73547 ++ {0.0} {} 0.0 8.3335 0 {} 0 7 {8.H} 8.18808 0.09254 0.09680 ++ {0.0} {} {8.N} 120.37273 1.17142 1.23135 ++ {0.0} {} 0.0 4.6972 0 {} 0 8 {12.H} 7.93030 0.08403 0.03798 ++ {0.0} {} {12.N} 117.10239 1.12434 0.50709 ++ {0.0} {} 0.0 2.8562 0 {} 0 9 {6.H} 8.07897 0.08738 0.15103 ++ {0.0} {} {6.N} 119.85332 1.59136 2.60580 ++ {0.0} {} 0.0 8.3335 0 {} 0 10 {15.H} 8.08484 0.08738 0.15103 ++ {0.0} {} {15.N} 119.80974 1.59136 2.60580 ++ {0.0} {} 0.0 8.3335 0 {} 0 11 {7.H} 7.99323 0.08928 0.15457 ++ {0.0} {} {7.N} 119.68754 1.49255 2.08545 ++ {0.0} {} 0.0 6.6520 0 {} 0 12 {11.H} 8.02947 0.08928 0.15457 ++ {0.0} {} {11.N} 119.69787 1.49255 2.08545 ++ {0.0} {} 0.0 6.6520 0 {} 0 13 {18.H} 7.83277 0.09254 0.06422 ++ {0.0} {} {18.N} 117.80271 1.17142 0.83887 ++ {0.0} {} 0.0 4.6972 0 {} 0 14 {19.H} 7.71672 0.08637 0.15207 ++ {0.0} {} {19.N} 121.41057 1.59012 2.05360 ++ {0.0} {} 0.0 6.3355 0 {} 0 15 {14.H} 7.68610 0.08637 0.15207 ++ {0.0} {} {14.N} 120.45159 1.59012 2.05360 ++ {0.0} {} 0.0 6.3355 0 {} 0 16 {10.H} 7.58183 0.05421 0.07745 ++ {0.0} {} {10.N} 120.51600 1.25413 1.22925 ++ {0.0} {} 0.0 3.4475 0 {} 0 17 {17.H} 7.37809 0.09689 0.06061 ++ {0.0} {} {17.N} 117.93780 1.00267 0.83856 ++ {0.0} {} 0.0 4.4969 0 {} 0 18 {9.H} 8.18577 0.07344 0.05387 ++ {0.0} {} {9.N} 104.75670 2.16888 1.71792 ++ {0.0} {} 0.0 2.6545 0 {} 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 12019.230 Hz . . . 2339.62 . . 30516 1 2 . . N 15 N . . 3537.860 Hz . . . 5979.97 . . 30516 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 30516 _Spectral_peak_list.ID 2 _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.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1Hx 1Hy tocsy601.nv 8012.82080078 8012.82080078 500.131988525 500.131988525 1Hx.L 1Hx.P 1Hx.W 1Hx.B 1Hx.E 1Hx.J 1Hx.U 1Hy.L 1Hy.P 1Hy.W 1Hy.B 1Hy.E 1Hy.J 1Hy.U vol int stat comment flag0 0 {19.H} 7.71172 0.04767 0.13214 ++ {0.0} {} {19.HA} 4.20690 0.04626 0.11578 ++ {0.0} {} 0.0 28.3241 0 {} 0 1 {18.H} 7.83847 0.03232 0.05894 ++ {0.0} {} {18.HA} 4.51005 0.06002 0.11552 ++ {0.0} {} 0.0 25.8139 0 {} 0 2 {2.H} 8.53767 0.02936 0.06523 ++ {0.0} {} {2.HA} 4.47511 0.04366 0.11589 ++ {0.0} {} 0.0 56.6619 0 {} 0 3 {3.H} 8.29119 0.02802 0.05271 ++ {0.0} {} {3.HA} 4.31804 0.06305 0.12091 ++ {0.0} {} 0.0 22.3633 0 {} 0 4 {4.H} 8.16460 0.03495 0.06071 ++ {0.0} {} {4.HA} 4.22263 0.05556 0.11752 ++ {0.0} {} 0.0 7.7497 0 {} 0 5 {17.H} 7.39393 0.03400 0.07373 ++ {0.0} {} {17.HA} 4.22320 0.06429 0.12196 ++ {0.0} {} 0.0 13.8473 0 {} 0 6 {16.H} 8.17205 0.03495 0.06071 ++ {0.0} {} {16.HA} 4.03433 0.05556 0.11752 ++ {0.0} {} 0.0 7.7497 0 {} 0 7 {16.HA} 4.03301 0.03254 0.06465 ++ {0.0} {} {16.HB1} 1.47572 0.03618 0.06751 ++ {0.0} {} 0.0 36.1061 0 {} 0 8 {3.H} 8.29410 0.02684 0.05498 ++ {0.0} {} {3.HB1} 1.42355 0.03653 0.07681 ++ {0.0} {} 0.0 35.8233 0 {} 0 9 {16.H} 8.16335 0.02947 0.03496 ++ {0.0} {} {16.HB1} 1.48055 0.02456 0.03006 ++ {0.0} {} 0.0 4.9958 0 {} 0 10 {5.H} 8.17411 0.03025 0.05029 ++ {0.0} {} {5.HA} 4.60595 0.05520 0.11288 ++ {0.0} {} 0.0 14.9814 0 {} 0 11 {5.H} 8.17409 0.03486 0.05249 ++ {0.0} {} {5.HB2} 2.82645 0.05192 0.08680 ++ {0.0} {} 0.0 7.5006 0 {} 0 12 {15.H} 8.10490 0.03857 0.05740 ++ {0.0} {} {15.HA} 3.76276 0.06821 0.11407 ++ {0.0} {} 0.0 5.7379 0 {} 0 13 {5.HD21} 7.51419 0.02951 0.03940 ++ {0.0} {} {5.HD22} 6.77447 0.06335 0.09630 ++ {0.0} {} 0.0 4.7466 0 {} 0 14 {18.H} 7.85492 0.03493 0.05732 ++ {0.0} {} {18.HB2} 3.25068 0.07228 0.10326 ++ {0.0} {} 0.0 9.4055 0 {} 0 15 {18.H} 7.85368 0.03104 0.05376 ++ {0.0} {} {18.HB3} 3.17210 0.02086 0.10203 ++ {0.0} {} 0.0 9.6994 0 {} 0 16 {16.HB1} 1.47829 0.03014 0.06445 ++ {0.0} {} {16.HA} 4.03966 0.04650 0.12783 ++ {0.0} {} 0.0 135.9740 0 {} 0 17 {17.HB1} 1.39461 0.03054 0.07487 ++ {0.0} {} {17.HA} 4.21969 0.05883 0.13509 ++ {0.0} {} 0.0 137.3370 0 {} 0 18 {3.HB1} 1.41836 0.02976 0.09492 ++ {0.0} {} {3.HA} 4.30764 0.06102 0.17211 ++ {0.0} {} 0.0 134.5340 0 {} 0 19 {4.HD2} 3.22110 0.04720 0.04874 ++ {0.0} {} {4.HA} 3.99153 0.05847 0.06230 ++ {0.0} {} 0.0 2.6548 0 {} 0 20 {4.HD3} 3.13850 0.02852 0.03037 ++ {0.0} {} {4.HA} 3.99143 0.06024 0.06445 ++ {0.0} {} 0.0 2.6676 0 {} 0 21 {14.H} 7.67181 0.04518 0.06454 ++ {0.0} {} {14.HA} 4.18931 0.05780 0.11659 ++ {0.0} {} 0.0 12.7577 0 {} 0 22 {13.H} 8.45555 0.03288 0.04913 ++ {0.0} {} {13.HA} 3.98987 0.04077 0.05587 ++ {0.0} {} 0.0 3.1520 0 {} 0 23 {11.H} 8.03210 0.03466 0.04289 ++ {0.0} {} {11.HA} 3.61142 0.05390 0.07362 ++ {0.0} {} 0.0 2.9417 0 {} 0 24 {7.H} 7.99335 0.03857 0.05987 ++ {0.0} {} {7.HA} 3.86669 0.06821 0.12013 ++ {0.0} {} 0.0 5.7379 0 {} 0 25 {12.H} 7.96887 0.03649 0.04572 ++ {0.0} {} {12.HA} 4.00016 0.04839 0.06784 ++ {0.0} {} 0.0 3.3186 0 {} 0 26 {8.H} 8.19339 0.02822 0.06377 ++ {0.0} {} {8.HA} 3.99691 0.05781 0.12524 ++ {0.0} {} 0.0 14.1404 0 {} 0 27 {6.H} 8.13125 0.04565 0.08006 ++ {0.0} {} {6.HA} 4.28901 0.05375 0.12023 ++ {0.0} {} 0.0 8.7522 0 {} 0 28 {10.H} 7.56735 0.03478 0.05924 ++ {0.0} {} {10.HA} 4.03557 0.06278 0.10820 ++ {0.0} {} 0.0 4.8875 0 {} 0 29 {1.H} 8.21517 0.04833 0.06825 ++ {0.0} {} {1.HA} 4.72153 0.03845 0.06075 ++ {0.0} {} 0.0 4.7276 0 {} 0 30 {5.HD22} 6.74798 0.02202 0.03318 ++ {0.0} {} {5.HD21} 7.54070 0.03930 0.05786 ++ {0.0} {} 0.0 4.7013 0 {} 0 31 {1.H} 8.21371 0.05057 0.05588 ++ {0.0} {} {1.HD2} 3.43124 0.03746 0.04212 ++ {0.0} {} 0.0 3.5416 0 {} 0 32 {1.H} 8.20903 0.05256 0.04978 ++ {0.0} {} {1.HB2} 2.06907 0.09389 0.08720 ++ {0.0} {} 0.0 2.8995 0 {} 0 33 {2.H} 8.53628 0.03151 0.05372 ++ {0.0} {} {2.HG2} 2.57462 0.04173 0.09945 ++ {0.0} {} 0.0 19.3401 0 {} 0 34 {2.H} 8.53661 0.03047 0.04569 ++ {0.0} {} {2.HB3} 2.03098 0.13929 0.19978 ++ {0.0} {} 0.0 9.3932 0 {} 0 35 {2.H} 8.53632 0.03151 0.05372 ++ {0.0} {} {2.HB2} 2.10564 0.04173 0.09945 ++ {0.0} {} 0.0 19.3401 0 {} 0 36 {4.H} 8.16004 0.02778 0.02641 ++ {0.0} {} {4.HB2} 1.88757 0.08647 0.07713 ++ {0.0} {} 0.0 2.7850 0 {} 0 37 {8.H} 8.19200 0.03329 0.03268 ++ {0.0} {} {8.HG} 1.38839 0.01571 0.01526 ++ {0.0} {} 0.0 -3.0141 0 {} 0 38 {8.H} 8.17359 0.02918 0.03354 ++ {0.0} {} {8.HD11} 0.91616 0.06168 0.07302 ++ {0.0} {} 0.0 -2.4295 0 {} 0 39 {6.H} 8.13391 0.03512 0.06132 ++ {0.0} {} {6.HB2} 1.96366 0.05275 0.08510 ++ {0.0} {} 0.0 3.2172 0 {} 0 40 {7.H} 7.99488 0.02685 0.03938 ++ {0.0} {} {7.HD11} 0.91115 0.05462 0.08469 ++ {0.0} {} 0.0 3.2040 0 {} 0 41 {10.H} 7.54869 0.02873 0.01666 ++ {0.0} {} {10.HB2} 2.03328 0.05622 0.03225 ++ {0.0} {} 0.0 1.7395 0 {} 0 42 {10.H} 7.55930 0.02699 0.02472 ++ {0.0} {} {10.HG2} 1.48924 0.05870 0.05010 ++ {0.0} {} 0.0 2.1639 0 {} 0 43 {10.H} 7.56280 0.04211 0.07324 ++ {0.0} {} {10.HD2} 1.73469 0.05256 0.10337 ++ {0.0} {} 0.0 6.6745 0 {} 0 44 {11.H} 8.03805 0.02559 0.01752 ++ {0.0} {} {11.HD11} 0.89022 0.03743 0.02468 ++ {0.0} {} 0.0 1.8508 0 {} 0 45 {14.H} 7.67991 0.02699 0.02819 ++ {0.0} {} {14.HB2} 2.01887 0.05870 0.06356 ++ {0.0} {} 0.0 2.1639 0 {} 0 46 {14.H} 7.69207 0.03121 0.02504 ++ {0.0} {} {14.HD2} 1.73150 0.04197 0.01878 ++ {0.0} {} 0.0 1.2785 0 {} 0 47 {14.H} 7.67831 0.01915 0.01853 ++ {0.0} {} {14.HG2} 1.47154 0.06663 0.06319 ++ {0.0} {} 0.0 1.8874 0 {} 0 48 {15.H} 8.10724 0.03512 0.04806 ++ {0.0} {} {15.HB} 1.99850 0.05275 0.07514 ++ {0.0} {} 0.0 3.2172 0 {} 0 49 {15.H} 8.10281 0.02567 0.02794 ++ {0.0} {} {15.HG21} 0.93679 0.04564 0.05206 ++ {0.0} {} 0.0 2.3098 0 {} 0 50 {17.H} 7.39670 0.03521 0.09879 ++ {0.0} {} {17.HB1} 1.38523 0.05054 0.11796 ++ {0.0} {} 0.0 31.2370 0 {} 0 51 {19.H} 7.71289 0.01507 0.02222 ++ {0.0} {} {19.HE2} 2.97817 0.05346 0.09229 ++ {0.0} {} 0.0 1.8629 0 {} 0 52 {19.H} 7.71231 0.04211 0.07324 ++ {0.0} {} {19.HB2} 1.87931 0.05256 0.10337 ++ {0.0} {} 0.0 6.6745 0 {} 0 53 {19.H} 7.71080 0.04538 0.07636 ++ {0.0} {} {19.HD3} 1.71183 0.05532 0.17211 ++ {0.0} {} 0.0 7.2037 0 {} 0 54 {19.H} 7.70976 0.02928 0.05026 ++ {0.0} {} {19.HG2} 1.46602 0.08266 0.12920 ++ {0.0} {} 0.0 5.6089 0 {} 0 55 {19.H} 7.71002 0.04538 0.07636 ++ {0.0} {} {19.HB3} 1.76142 0.05532 0.17211 ++ {0.0} {} 0.0 7.2037 0 {} 0 56 {9.H} 8.17995 0.03660 0.02737 ++ {0.0} {} {9.HA2} 3.69350 0.07477 0.04964 ++ {0.0} {} 0.0 4.6192 0 {} 0 57 {11.H} 8.02840 0.04163 0.04049 ++ {0.0} {} {11.HB} 2.06630 0.06630 0.06380 ++ {0.0} {} 0.0 4.9071 0 {} 0 58 {7.H} 7.99097 0.03612 0.04572 ++ {0.0} {} {7.HB} 1.99254 0.03848 0.05046 ++ {0.0} {} 0.0 7.2830 0 {} 0 59 {4.H} 8.16305 0.03384 0.03778 ++ {0.0} {} {4.HG2} 1.64357 0.10898 0.12692 ++ {0.0} {} 0.0 5.8502 0 {} 0 60 {4.H} 8.16413 0.02699 0.01967 ++ {0.0} {} {4.HD2} 3.20269 0.03331 0.02011 ++ {0.0} {} 0.0 2.8735 0 {} 0 61 {13.H} 8.45842 0.04087 0.04184 ++ {0.0} {} {13.HB2} 1.86732 0.05518 0.05746 ++ {0.0} {} 0.0 2.6784 0 {} 0 62 {13.H} 8.44964 0.01536 0.01815 ++ {0.0} {} {13.HG2} 1.56650 0.07532 0.09362 ++ {0.0} {} 0.0 1.6672 0 {} 0 63 {4.HE} 7.13725 0.05120 0.07314 ++ {0.0} {} {4.HD2} 3.20061 0.06992 0.20195 ++ {0.0} {} 0.0 61.2499 0 {} 0 64 {13.HE} 7.17496 0.03915 0.05593 ++ {0.0} {} {13.HD2} 3.22148 0.07228 0.10326 ++ {0.0} {} 0.0 57.5604 0 {} 0 65 {13.HE} 7.17739 0.03392 0.07878 ++ {0.0} {} {13.HD3} 3.14309 0.12047 0.17211 ++ {0.0} {} 0.0 50.5974 0 {} 0 66 {13.HE} 7.16787 0.02123 0.02435 ++ {0.0} {} {13.HA} 3.99442 0.04228 0.05091 ++ {0.0} {} 0.0 4.0323 0 {} 0 67 {4.HE} 7.14373 0.02014 0.01857 ++ {0.0} {} {4.HA} 4.19582 0.06252 0.05595 ++ {0.0} {} 0.0 1.4871 0 {} 0 68 {13.HE} 7.17752 0.03932 0.08451 ++ {0.0} {} {13.HB2} 1.87723 0.07962 0.17772 ++ {0.0} {} 0.0 38.7033 0 {} 0 69 {13.HE} 7.17755 0.04370 0.07791 ++ {0.0} {} {13.HG2} 1.65084 0.05101 0.12924 ++ {0.0} {} 0.0 20.4541 0 {} 0 70 {4.HE} 7.14905 0.03932 0.08451 ++ {0.0} {} {4.HB2} 1.89276 0.07962 0.17772 ++ {0.0} {} 0.0 38.7033 0 {} 0 71 {4.HE} 7.13534 0.05697 0.09776 ++ {0.0} {} {4.HG2} 1.65011 0.04298 0.06912 ++ {0.0} {} 0.0 8.0962 0 {} 0 72 {6.H} 8.12643 0.03384 0.04861 ++ {0.0} {} {6.HD2} 1.70296 0.11701 0.18235 ++ {0.0} {} 0.0 5.8502 0 {} 0 73 {12.H} 7.96956 0.01506 0.02151 ++ {0.0} {} {12.HB2} 1.88446 0.07523 0.06674 ++ {0.0} {} 0.0 3.0153 0 {} 0 74 {14.H} 7.68245 0.04432 0.07808 ++ {0.0} {} {14.HE2} 2.97498 0.06485 0.11171 ++ {0.0} {} 0.0 4.9714 0 {} 0 75 {15.HA} 3.75672 0.05809 0.07665 ++ {0.0} {} {15.H} 8.12483 0.05032 0.10730 ++ {0.0} {} 0.0 9.5995 0 {} 0 76 {11.HA} 3.61210 0.05674 0.07591 ++ {0.0} {} {11.H} 8.04931 0.05160 0.09349 ++ {0.0} {} 0.0 8.7469 0 {} 0 77 {9.H} 3.70927 0.03528 0.03316 ++ {0.0} {} {9.H} 8.20666 0.05253 0.04661 ++ {0.0} {} 0.0 3.6061 0 {} 0 78 {4.HA} 4.21740 0.03130 0.03363 ++ {0.0} {} {4.H} 8.17616 0.04751 0.05211 ++ {0.0} {} 0.0 4.4425 0 {} 0 79 {16.HA} 4.02032 0.05129 0.07570 ++ {0.0} {} {16.H} 8.19940 0.07092 0.09128 ++ {0.0} {} 0.0 6.2291 0 {} 0 80 {12.HA} 3.98461 0.04654 0.05701 ++ {0.0} {} {12.H} 7.97597 0.09129 0.11448 ++ {0.0} {} 0.0 6.0916 0 {} 0 81 {7.HA} 3.86392 0.05791 0.09345 ++ {0.0} {} {7.H} 8.01113 0.06580 0.11808 ++ {0.0} {} 0.0 10.5814 0 {} 0 82 {5.HB2} 2.82419 0.03428 0.10812 ++ {0.0} {} {5.H} 8.19605 0.06136 0.12733 ++ {0.0} {} 0.0 31.5335 0 {} 0 83 {18.HB3} 3.16039 0.04289 0.10519 ++ {0.0} {} {18.H} 7.85870 0.05067 0.11521 ++ {0.0} {} 0.0 24.7713 0 {} 0 84 {18.HB2} 3.24308 0.04078 0.08809 ++ {0.0} {} {18.H} 7.85872 0.05240 0.12338 ++ {0.0} {} 0.0 26.7363 0 {} 0 85 {10.HA} 4.03056 0.03356 0.05087 ++ {0.0} {} {10.H} 7.58015 0.06745 0.11149 ++ {0.0} {} 0.0 9.4604 0 {} 0 86 {19.HA} 4.19884 0.04204 0.06566 ++ {0.0} {} {19.H} 7.73083 0.07391 0.13478 ++ {0.0} {} 0.0 14.7294 0 {} 0 87 {2.HG2} 2.57951 0.05603 0.10348 ++ {0.0} {} {2.H} 8.55504 0.04306 0.10345 ++ {0.0} {} 0.0 23.3838 0 {} 0 88 {13.HA} 3.98514 0.03036 0.04337 ++ {0.0} {} {13.H} 8.47741 0.06046 0.07639 ++ {0.0} {} 0.0 4.9478 0 {} 0 89 {14.HA} 4.17864 0.04204 0.06566 ++ {0.0} {} {14.H} 7.70332 0.07391 0.13478 ++ {0.0} {} 0.0 14.7294 0 {} 0 90 {6.HA} 4.26965 0.03921 0.03695 ++ {0.0} {} {6.H} 8.14451 0.04748 0.04279 ++ {0.0} {} 0.0 2.3371 0 {} 0 91 {8.HA} 3.98631 0.01786 0.02242 ++ {0.0} {} {8.HA} 8.20448 0.04472 0.06126 ++ {0.0} {} 0.0 4.0751 0 {} 0 92 {9.HA2} 3.68762 0.03528 0.04121 ++ {0.0} {} {9.H} 8.20666 0.05253 0.06765 ++ {0.0} {} 0.0 3.6061 0 {} 0 93 {1.HD2} 3.42143 0.03528 0.04121 ++ {0.0} {} {1.HA} 8.23709 0.05253 0.06765 ++ {0.0} {} 0.0 3.6061 0 {} 0 94 {13.HD3} 3.14432 0.05722 0.08175 ++ {0.0} {} {13.HE} 7.19475 0.05066 0.11666 ++ {0.0} {} 0.0 31.5597 0 {} 0 95 {4.HD2} 3.20091 0.05194 0.19849 ++ {0.0} {} {4.HE} 7.16747 0.08001 0.15516 ++ {0.0} {} 0.0 56.2973 0 {} 0 96 {13.HD2} 3.22032 0.05722 0.08175 ++ {0.0} {} {13.HE} 7.19326 0.05066 0.11666 ++ {0.0} {} 0.0 31.5597 0 {} 0 97 {7.HB} 1.98757 0.03991 0.05874 ++ {0.0} {} {7.H} 8.01390 0.05984 0.09295 ++ {0.0} {} 0.0 8.4296 0 {} 0 98 {19.HB2} 1.87917 0.04751 0.08565 ++ {0.0} {} {19.H} 7.73148 0.06540 0.11796 ++ {0.0} {} 0.0 17.4922 0 {} 0 99 {15.HB} 1.98737 0.05894 0.09727 ++ {0.0} {} {15.H} 8.13295 0.06729 0.12384 ++ {0.0} {} 0.0 11.4106 0 {} 0 100 {} 1.92172 0.05722 0.08175 ++ {0.0} {} {} 8.17551 0.05959 0.08482 ++ {0.0} {} 0.0 5.3766 0 {} 0 101 {19.HG2} 1.46714 0.05702 0.09670 ++ {0.0} {} {19.H} 7.72688 0.07621 0.15074 ++ {0.0} {} 0.0 13.3692 0 {} 0 102 {19.HD3} 1.76783 0.05431 0.09106 ++ {0.0} {} {19.H} 7.72809 0.07461 0.13708 ++ {0.0} {} 0.0 16.8593 0 {} 0 103 {19.HD3} 1.68960 0.04764 0.08367 ++ {0.0} {} {19.H} 7.72928 0.06917 0.12067 ++ {0.0} {} 0.0 14.3888 0 {} 0 104 {17.HB1} 1.39504 0.03004 0.06250 ++ {0.0} {} {17.H} 7.41499 0.05771 0.13060 ++ {0.0} {} 0.0 114.2950 0 {} 0 105 {13.HB2} 1.86993 0.06142 0.15515 ++ {0.0} {} {13.HE} 7.19370 0.05492 0.13238 ++ {0.0} {} 0.0 25.0487 0 {} 0 106 {13.HG2} 1.65200 0.06813 0.11686 ++ {0.0} {} {13.HE} 7.19236 0.05242 0.10572 ++ {0.0} {} 0.0 12.9982 0 {} 0 107 {3.HB1} 1.41900 0.02909 0.06732 ++ {0.0} {} {3.H} 8.31472 0.06730 0.16355 ++ {0.0} {} 0.0 115.9770 0 {} 0 108 {12.HB2} 1.86551 0.03007 0.02834 ++ {0.0} {} {12.H} 7.95881 0.08863 0.08090 ++ {0.0} {} 0.0 3.6683 0 {} 0 109 {4.HB2} 1.88359 0.01506 0.02151 ++ {0.0} {} {4.H} 8.16911 0.06318 0.05089 ++ {0.0} {} 0.0 3.3586 0 {} 0 110 {15.HG21} 0.94126 0.01449 0.01981 ++ {0.0} {} {15.H} 8.12423 0.03896 0.01625 ++ {0.0} {} 0.0 7.7351 0 {} 0 111 {11.HD11} 0.90878 0.05758 0.05006 ++ {0.0} {} {11.H} 8.04168 0.12212 0.10800 ++ {0.0} {} 0.0 10.1782 0 {} 0 112 {7.HD11} 0.92832 0.01192 0.01955 ++ {0.0} {} {7.H} 8.01453 0.08401 0.05505 ++ {0.0} {} 0.0 9.0517 0 {} 0 113 {16.HB1} 1.47748 0.03000 0.04646 ++ {0.0} {} {16.H} 8.18239 0.04505 0.10920 ++ {0.0} {} 0.0 21.7655 0 {} 0 114 {8.HG} 1.38510 0.02096 0.02674 ++ {0.0} {} {8.H} 8.20736 0.04542 0.06529 ++ {0.0} {} 0.0 8.9152 0 {} 0 115 {4.HD2} 3.19880 0.04914 0.06505 ++ {0.0} {} {4.HA} 4.22361 0.06542 0.10280 ++ {0.0} {} 0.0 9.6948 0 {} 0 116 {10.HE2} 2.97128 0.04998 0.06336 ++ {0.0} {} {10.HA} 4.03947 0.06009 0.08227 ++ {0.0} {} 0.0 8.2760 0 {} 0 117 {} 3.42071 0.05414 0.11548 ++ {0.0} {} {} 4.48934 0.04285 0.11020 ++ {0.0} {} 0.0 29.6571 0 {} 0 118 {18.HB2} 3.24416 0.03955 0.09896 ++ {0.0} {} {18.HA} 4.50591 0.06221 0.12222 ++ {0.0} {} 0.0 35.2038 0 {} 0 119 {18.HB3} 3.15914 0.04632 0.10557 ++ {0.0} {} {18.HA} 4.50585 0.05637 0.11794 ++ {0.0} {} 0.0 31.9109 0 {} 0 120 {5.HB2} 2.82408 0.03520 0.11826 ++ {0.0} {} {5.HA} 4.60237 0.06320 0.13640 ++ {0.0} {} 0.0 34.6130 0 {} 0 121 {19.HE2} 2.97766 0.05105 0.10187 ++ {0.0} {} {19.HA} 4.20245 0.04960 0.11576 ++ {0.0} {} 0.0 19.0805 0 {} 0 122 {1.HD2} 3.42121 0.04605 0.21943 ++ {0.0} {} {1.HA} 4.70939 0.06349 0.12770 ++ {0.0} {} 0.0 29.5809 0 {} 0 123 {11.HA} 3.60957 0.05047 0.10560 ++ {0.0} {} {11.HB} 2.06181 0.06415 0.11798 ++ {0.0} {} 0.0 13.3943 0 {} 0 124 {15.HA} 3.75313 0.04139 0.06800 ++ {0.0} {} {15.HB} 1.99754 0.05760 0.12591 ++ {0.0} {} 0.0 13.0050 0 {} 0 125 {7.HA} 3.85860 0.06336 0.10283 ++ {0.0} {} {7.HB} 1.99354 0.05321 0.10296 ++ {0.0} {} 0.0 7.0821 0 {} 0 126 {13.HA} 3.98252 0.04193 0.09670 ++ {0.0} {} {13.HB2} 1.87550 0.07562 0.16187 ++ {0.0} {} 0.0 25.3426 0 {} 0 127 {10.HA} 4.01960 0.03658 0.06520 ++ {0.0} {} {10.HG2} 1.75302 0.07805 0.17211 ++ {0.0} {} 0.0 10.4511 0 {} 0 128 {13.HA} 4.00831 0.06668 0.09582 ++ {0.0} {} {13.HG2} 1.63206 0.08254 0.14230 ++ {0.0} {} 0.0 9.1941 0 {} 0 129 {3.HA} 4.30902 0.04360 0.08783 ++ {0.0} {} {3.HB1} 1.41283 0.06610 0.12112 ++ {0.0} {} 0.0 11.2457 0 {} 0 130 {17.HA} 4.21135 0.04251 0.10519 ++ {0.0} {} {17.HB1} 1.39546 0.04657 0.18829 ++ {0.0} {} 0.0 22.8289 0 {} 0 131 {} 3.76851 0.02685 0.03274 ++ {0.0} {} {} 1.84543 0.04736 0.12038 ++ {0.0} {} 0.0 4.0756 0 {} 0 132 {19.HA} 4.21188 0.03689 0.04822 ++ {0.0} {} {19.HB2} 1.88890 0.05566 0.09312 ++ {0.0} {} 0.0 5.7673 0 {} 0 133 {19.HA} 4.20151 0.05231 0.07181 ++ {0.0} {} {19.HD3} 1.68960 0.09785 0.13227 ++ {0.0} {} 0.0 6.3894 0 {} 0 134 {14.HA} 4.19114 0.05231 0.07181 ++ {0.0} {} {14.HD2} 1.74781 0.09785 0.13227 ++ {0.0} {} 0.0 6.3894 0 {} 0 135 {13.HA} 3.98311 0.04949 0.05310 ++ {0.0} {} {13.HD2} 3.22716 0.06437 0.08648 ++ {0.0} {} 0.0 3.7678 0 {} 0 136 {13.HA} 3.99326 0.03344 0.03720 ++ {0.0} {} {13.HD3} 3.13919 0.04682 0.05382 ++ {0.0} {} 0.0 3.7734 0 {} 0 137 {} 4.09606 0.02885 0.05536 ++ {0.0} {} {} 1.29035 0.05123 0.11907 ++ {0.0} {} 0.0 16.4080 0 {} 0 138 {} 3.41765 0.04823 0.12165 ++ {0.0} {} {} 2.05779 0.08216 0.17560 ++ {0.0} {} 0.0 85.3466 0 {} 0 139 {4.HA} 4.21300 0.04550 0.03994 ++ {0.0} {} {4.HD2} 3.20276 0.03695 0.02972 ++ {0.0} {} 0.0 2.6841 0 {} 0 140 {10.HA} 4.03572 0.05010 0.05636 ++ {0.0} {} {10.HE2} 2.97831 0.04960 0.05539 ++ {0.0} {} 0.0 3.6343 0 {} 0 141 {10.HA} 4.03000 0.02914 0.03222 ++ {0.0} {} {10.HB2} 2.04119 0.05433 0.05927 ++ {0.0} {} 0.0 3.5310 0 {} 0 142 {13.HD2} 3.21451 0.06586 0.12939 ++ {0.0} {} {13.HB2} 1.87736 0.09108 0.24271 ++ {0.0} {} 0.0 38.5264 0 {} 0 143 {4.HD3} 3.14031 0.05120 0.07314 ++ {0.0} {} {4.HB2} 1.87923 0.08505 0.17875 ++ {0.0} {} 0.0 20.6415 0 {} 0 144 {13.HD2} 3.20255 0.06215 0.13338 ++ {0.0} {} {13.HG2} 1.64414 0.09909 0.30979 ++ {0.0} {} 0.0 31.0444 0 {} 0 145 {4.HD3} 3.13677 0.05120 0.07314 ++ {0.0} {} {4.HG2} 1.64754 0.08016 0.27119 ++ {0.0} {} 0.0 15.7882 0 {} 0 146 {11.HA} 3.60847 0.04525 0.08241 ++ {0.0} {} {11.HD11} 0.88431 0.06739 0.13186 ++ {0.0} {} 0.0 45.3107 0 {} 0 147 {15.HA} 3.75832 0.04201 0.07809 ++ {0.0} {} {15.HD12} 0.84442 0.04124 0.09946 ++ {0.0} {} 0.0 55.3791 0 {} 0 148 {15.HA} 3.75832 0.04201 0.07809 ++ {0.0} {} {15.HG21} 0.93167 0.04124 0.09946 ++ {0.0} {} 0.0 55.3791 0 {} 0 149 {7.HA} 3.85873 0.05313 0.12539 ++ {0.0} {} {7.HD11} 0.91466 0.06131 0.11982 ++ {0.0} {} 0.0 42.4112 0 {} 0 150 {8.HA} 3.98663 0.05602 0.07390 ++ {0.0} {} {8.HD11} 0.88611 0.04654 0.05978 ++ {0.0} {} 0.0 8.7601 0 {} 0 151 {19.HA} 4.17924 0.03797 0.03456 ++ {0.0} {} {19.HE2} 2.97404 0.06800 0.06250 ++ {0.0} {} 0.0 3.7435 0 {} 0 152 {10.HE2} 2.95593 0.06102 0.09523 ++ {0.0} {} {10.HB2} 2.03325 0.08022 0.10563 ++ {0.0} {} 0.0 10.3007 0 {} 0 153 {19.HE2} 2.99076 0.05885 0.10661 ++ {0.0} {} {19.HB2} 1.90094 0.08191 0.15869 ++ {0.0} {} 0.0 23.6163 0 {} 0 154 {19.HB2} 1.88647 0.08250 0.11822 ++ {0.0} {} {19.HE2} 2.98356 0.05413 0.08491 ++ {0.0} {} 0.0 25.7408 0 {} 0 155 {4.HB2} 1.87045 0.05956 0.20249 ++ {0.0} {} {4.HD3} 3.13358 0.07211 0.13486 ++ {0.0} {} 0.0 35.8954 0 {} 0 156 {4.HG2} 1.64953 0.09032 0.15059 ++ {0.0} {} {4.HD3} 3.14363 0.05812 0.12628 ++ {0.0} {} 0.0 22.0976 0 {} 0 157 {13.HB2} 1.86884 0.05956 0.20249 ++ {0.0} {} {13.HD2} 3.21896 0.07211 0.13486 ++ {0.0} {} 0.0 35.8954 0 {} 0 158 {13.HG2} 1.64953 0.09032 0.15059 ++ {0.0} {} {13.HD2} 3.20878 0.05812 0.12628 ++ {0.0} {} 0.0 22.0976 0 {} 0 159 {10.HB2} 2.03504 0.04518 0.06454 ++ {0.0} {} {10.HE2} 2.96957 0.06096 0.09553 ++ {0.0} {} 0.0 13.0707 0 {} 0 160 {2.HG2} 2.56488 0.06847 0.14731 ++ {0.0} {} {2.HB2} 2.05701 0.12997 0.24882 ++ {0.0} {} 0.0 97.0158 0 {} 0 161 {2.HG2} 2.53102 0.03313 0.04733 ++ {0.0} {} {2.HB3} 2.03560 0.07219 0.13178 ++ {0.0} {} 0.0 88.8279 0 {} 0 162 {2.HB3} 2.05286 0.05436 0.06479 ++ {0.0} {} {2.HG2} 2.54817 0.08891 0.18928 ++ {0.0} {} 0.0 93.2026 0 {} 0 163 {2.HB2} 2.09142 0.01644 0.02098 ++ {0.0} {} {2.HG2} 2.59422 0.04674 0.06740 ++ {0.0} {} 0.0 83.6885 0 {} 0 164 {} 1.86899 0.05346 0.08679 ++ {0.0} {} {} 3.99121 0.04346 0.06430 ++ {0.0} {} 0.0 36.7608 0 {} 0 165 {10.HG2} 1.74766 0.07571 0.07949 ++ {0.0} {} {10.HA} 4.02794 0.04975 0.05250 ++ {0.0} {} 0.0 20.2492 0 {} 0 166 {13.HG2} 1.63536 0.02944 0.07010 ++ {0.0} {} {13.HA} 4.02652 0.05685 0.06103 ++ {0.0} {} 0.0 20.6496 0 {} 0 167 {19.HD3} 1.76210 0.02856 0.07963 ++ {0.0} {} {19.HA} 4.20234 0.04773 0.06509 ++ {0.0} {} 0.0 30.0642 0 {} 0 168 {14.HD2} 1.69358 0.03126 0.08654 ++ {0.0} {} {14.HA} 4.20818 0.04915 0.06744 ++ {0.0} {} 0.0 30.4695 0 {} 0 169 {19.HB2} 1.87959 0.05933 0.07405 ++ {0.0} {} {19.HA} 4.21096 0.04514 0.05849 ++ {0.0} {} 0.0 27.1637 0 {} 0 170 {19.HG2} 1.46018 0.04925 0.08175 ++ {0.0} {} {19.HA} 4.20587 0.04265 0.07374 ++ {0.0} {} 0.0 33.7515 0 {} 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 8012.820 Hz . . . 2339.62 . . 30516 2 2 . . H 1 H . . 8002.124 Hz . . . 2339.62 . . 30516 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 30516 _Spectral_peak_list.ID 3 _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.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1Hx 1Hy noesy505.nv 8012.82080078 8012.82080078 500.131988525 500.131988525 1Hx.L 1Hx.P 1Hx.W 1Hx.B 1Hx.E 1Hx.J 1Hx.U 1Hy.L 1Hy.P 1Hy.W 1Hy.B 1Hy.E 1Hy.J 1Hy.U vol int stat comment flag0 0 {18.H} 7.84409 0.02819 0.05838 ++ {0.0} {} {19.H} 7.72720 0.07885 0.12515 ++ {0.0} {} 0.0 30.3334 0 {} 0 1 {19.H} 7.71194 0.04776 0.09870 ++ {0.0} {} {18.H} 7.85103 0.12047 0.14504 ++ {0.0} {} 0.0 34.2370 0 {} 0 2 {18.H} 7.84121 0.02307 0.07013 ++ {0.0} {} {17.H} 7.40826 0.06429 0.14562 ++ {0.0} {} 0.0 30.0654 0 {} 0 3 {17.H} 7.39475 0.03860 0.06239 ++ {0.0} {} {18.H} 7.85442 0.05955 0.11615 ++ {0.0} {} 0.0 32.9132 0 {} 0 4 {16.H} 8.16331 0.02592 0.05584 ++ {0.0} {} {17.H} 7.41568 0.04937 0.11036 ++ {0.0} {} 0.0 18.9338 0 {} 0 5 {17.H} 7.39610 0.03452 0.06345 ++ {0.0} {} {16.H} 8.17615 0.07068 0.13383 ++ {0.0} {} 0.0 20.4589 0 {} 0 6 {15.H} 8.10543 0.02989 0.06873 ++ {0.0} {} {14.H} 7.69497 0.05499 0.10502 ++ {0.0} {} 0.0 19.4786 0 {} 0 7 {14.H} 7.68033 0.03441 0.07032 ++ {0.0} {} {15.H} 8.11747 0.05678 0.10802 ++ {0.0} {} 0.0 19.3951 0 {} 0 8 {14.H} 7.67871 0.02573 0.02964 ++ {0.0} {} {13.H} 8.47122 0.05333 0.06607 ++ {0.0} {} 0.0 2.7201 0 {} 0 9 {13.H} 8.46082 0.03408 0.03153 ++ {0.0} {} {14.H} 7.69788 0.04370 0.04479 ++ {0.0} {} 0.0 2.7044 0 {} 0 10 {12.H} 7.96877 0.03614 0.05559 ++ {0.0} {} {13.H} 8.47421 0.05161 0.09161 ++ {0.0} {} 0.0 7.1604 0 {} 0 11 {13.H} 8.45954 0.03646 0.06621 ++ {0.0} {} {12.H} 7.97502 0.10932 0.14785 ++ {0.0} {} 0.0 17.9572 0 {} 0 12 {10.H} 7.56268 0.04224 0.09042 ++ {0.0} {} {11.H} 8.04751 0.06866 0.11693 ++ {0.0} {} 0.0 10.3567 0 {} 0 13 {11.H} 8.03514 0.04528 0.08646 ++ {0.0} {} {10.H} 7.57619 0.07473 0.12098 ++ {0.0} {} 0.0 11.0403 0 {} 0 14 {11.H} 8.03631 0.05120 0.07171 ++ {0.0} {} {13.H} 8.47210 0.05032 0.10760 ++ {0.0} {} 0.0 14.1186 0 {} 0 15 {13.H} 8.45954 0.03646 0.06086 ++ {0.0} {} {11.H} 8.04396 0.10932 0.14441 ++ {0.0} {} 0.0 17.9572 0 {} 0 16 {10.H} 7.56461 0.05925 0.09706 ++ {0.0} {} {9.H} 8.20272 0.06622 0.12175 ++ {0.0} {} 0.0 11.2152 0 {} 0 17 {9.H} 8.18908 0.04081 0.07068 ++ {0.0} {} {10.H} 7.57449 0.08353 0.12860 ++ {0.0} {} 0.0 13.4038 0 {} 0 18 {3.H} 8.29854 0.01801 0.04038 ++ {0.0} {} {2.H} 8.55184 0.05016 0.09113 ++ {0.0} {} 0.0 11.1960 0 {} 0 19 {2.H} 8.53390 0.04241 0.04920 ++ {0.0} {} {3.H} 8.31030 0.01898 0.06647 ++ {0.0} {} 0.0 7.9283 0 {} 0 20 {3.H} 8.29593 0.02221 0.07697 ++ {0.0} {} {4.H} 8.18197 0.03966 0.09455 ++ {0.0} {} 0.0 252.8030 0 {} 0 21 {5.HD21} 7.51600 0.03957 0.08565 ++ {0.0} {} {5.HD22} 6.76117 0.05742 0.12600 ++ {0.0} {} 0.0 135.4790 0 {} 0 22 {5.H} 8.17407 0.03182 0.04738 ++ {0.0} {} {5.HD22} 6.76200 0.06191 0.09303 ++ {0.0} {} 0.0 3.8835 0 {} 0 23 {12.H} 7.96053 0.05558 0.07018 ++ {0.0} {} {14.H} 7.69980 0.07271 0.11361 ++ {0.0} {} 0.0 9.5095 0 {} 0 24 {14.H} 7.68170 0.03360 0.06758 ++ {0.0} {} {12.H} 7.96823 0.11270 0.14337 ++ {0.0} {} 0.0 12.3082 0 {} 0 25 {6.H} 8.13076 0.02221 0.04781 ++ {0.0} {} {7.H} 8.01357 0.03966 0.09325 ++ {0.0} {} 0.0 252.8030 0 {} 0 26 {7.H} 7.99468 0.03509 0.07152 ++ {0.0} {} {8.H} 8.18516 0.03005 0.13239 ++ {0.0} {} 0.0 21.8335 0 {} 0 27 {8.H} 8.18093 0.02506 0.06313 ++ {0.0} {} {7.H} 8.01606 0.06091 0.07226 ++ {0.0} {} 0.0 17.3838 0 {} 0 28 {10.H} 7.56423 0.03038 0.04679 ++ {0.0} {} {13.H} 8.46954 0.04116 0.07903 ++ {0.0} {} 0.0 2.9554 0 {} 0 29 {13.H} 8.46161 0.02392 0.02995 ++ {0.0} {} {10.H} 7.57465 0.07231 0.08299 ++ {0.0} {} 0.0 3.0347 0 {} 0 30 {16.H} 8.17677 0.03929 0.07437 ++ {0.0} {} {13.H} 8.46150 0.06617 0.14799 ++ {0.0} {} 0.0 79.3195 0 {} 0 31 {13.H} 8.45946 0.04171 0.05567 ++ {0.0} {} {16.H} 8.19494 0.04654 0.09482 ++ {0.0} {} 0.0 17.6088 0 {} 0 32 {16.H} 8.16306 0.02553 0.03064 ++ {0.0} {} {14.H} 7.69771 0.03354 0.05386 ++ {0.0} {} 0.0 4.2812 0 {} 0 33 {17.H} 7.39640 0.01629 0.04027 ++ {0.0} {} {19.H} 7.70901 0.06087 0.14826 ++ {0.0} {} 0.0 7.4075 0 {} 0 34 {15.H} 8.10783 0.02984 0.04913 ++ {0.0} {} {13.H} 8.47684 0.04378 0.09519 ++ {0.0} {} 0.0 384.2480 0 {} 0 35 {5.HD22} 6.75196 0.03191 0.06623 ++ {0.0} {} {5.HD21} 7.52554 0.04442 0.15121 ++ {0.0} {} 0.0 147.8540 0 {} 0 36 {5.HD22} 6.75266 0.02051 0.03084 ++ {0.0} {} {5.H} 8.18029 0.04995 0.07801 ++ {0.0} {} 0.0 4.1774 0 {} 0 37 {5.HD21} 7.51576 0.03290 0.06814 ++ {0.0} {} {5.HB2} 2.82237 0.05883 0.12833 ++ {0.0} {} 0.0 24.7233 0 {} 0 38 {5.HD22} 6.75158 0.02570 0.05490 ++ {0.0} {} {5.HB2} 2.82205 0.05724 0.11711 ++ {0.0} {} 0.0 22.8476 0 {} 0 39 {5.H} 8.17481 0.03360 0.06243 ++ {0.0} {} {5.HB2} 2.82219 0.05737 0.13863 ++ {0.0} {} 0.0 49.6462 0 {} 0 40 {2.H} 8.53781 0.03012 0.06299 ++ {0.0} {} {2.HA} 4.47956 0.05267 0.12006 ++ {0.0} {} 0.0 75.7741 0 {} 0 41 {3.H} 8.29539 0.02057 0.04580 ++ {0.0} {} {3.HA} 4.30940 0.04317 0.09400 ++ {0.0} {} 0.0 26.0173 0 {} 0 42 {13.H} 8.45891 0.03971 0.06418 ++ {0.0} {} {13.HA} 3.98572 0.05497 0.15027 ++ {0.0} {} 0.0 27.3838 0 {} 0 43 {5.H} 8.17238 0.03171 0.06274 ++ {0.0} {} {5.HA} 4.59415 0.05230 0.11638 ++ {0.0} {} 0.0 31.2169 0 {} 0 44 {1.H} 8.21972 0.06826 0.08806 ++ {0.0} {} {1.HA} 4.72269 0.04834 0.10038 ++ {0.0} {} 0.0 8.8059 0 {} 0 45 {18.H} 7.84050 0.02510 0.05877 ++ {0.0} {} {18.HA} 4.50189 0.04782 0.10488 ++ {0.0} {} 0.0 29.3970 0 {} 0 46 {15.H} 8.10780 0.02755 0.06828 ++ {0.0} {} {15.HA} 3.75778 0.05791 0.12480 ++ {0.0} {} 0.0 19.0108 0 {} 0 47 {11.H} 8.03489 0.05335 0.07593 ++ {0.0} {} {11.HA} 3.61075 0.04761 0.11451 ++ {0.0} {} 0.0 12.3217 0 {} 0 48 {7.H} 7.99561 0.03173 0.07086 ++ {0.0} {} {7.HA} 3.85812 0.05521 0.12915 ++ {0.0} {} 0.0 13.3420 0 {} 0 49 {10.H} 7.56123 0.06793 0.09112 ++ {0.0} {} {10.HA} 4.02375 0.05051 0.14600 ++ {0.0} {} 0.0 16.3474 0 {} 0 50 {14.H} 7.68154 0.05912 0.05523 ++ {0.0} {} {14.HA} 4.19265 0.06657 0.12638 ++ {0.0} {} 0.0 33.2122 0 {} 0 51 {19.H} 7.71506 0.04689 0.05989 ++ {0.0} {} {19.HA} 4.19763 0.04519 0.11642 ++ {0.0} {} 0.0 12.7361 0 {} 0 52 {17.H} 7.39585 0.03853 0.05756 ++ {0.0} {} {17.HA} 4.20624 0.05083 0.15270 ++ {0.0} {} 0.0 38.9437 0 {} 0 53 {9.H} 8.19060 0.03656 0.08994 ++ {0.0} {} {9.HA2} 3.69087 0.08804 0.12406 ++ {0.0} {} 0.0 25.0123 0 {} 0 54 {12.H} 7.97078 0.06024 0.09765 ++ {0.0} {} {12.HA} 3.99094 0.05267 0.16146 ++ {0.0} {} 0.0 16.2903 0 {} 0 55 {16.H} 8.16466 0.05053 0.08182 ++ {0.0} {} {16.HA} 4.01706 0.09520 0.16368 ++ {0.0} {} 0.0 63.4876 0 {} 0 56 {8.H} 8.19191 0.05053 0.09095 ++ {0.0} {} {8.HA} 4.00206 0.09520 0.17766 ++ {0.0} {} 0.0 63.4876 0 {} 0 57 {4.H} 8.16883 0.02668 0.10075 ++ {0.0} {} {4.HA} 4.21873 0.07228 0.10190 ++ {0.0} {} 0.0 52.2358 0 {} 0 58 {6.H} 8.13047 0.02668 0.13214 ++ {0.0} {} {6.HA} 4.28296 0.07228 0.10326 ++ {0.0} {} 0.0 52.2358 0 {} 0 59 {4.H} 8.17479 0.05696 0.07065 ++ {0.0} {} {2.HA} 4.47937 0.04026 0.07362 ++ {0.0} {} 0.0 5.3948 0 {} 0 60 {3.H} 8.29452 0.02078 0.05451 ++ {0.0} {} {2.HA} 4.47518 0.05652 0.11780 ++ {0.0} {} 0.0 70.7912 0 {} 0 61 {4.H} 8.16792 0.02668 0.09530 ++ {0.0} {} {3.HA} 4.30866 0.07228 0.11870 ++ {0.0} {} 0.0 52.2358 0 {} 0 62 {6.H} 8.13767 0.03171 0.06055 ++ {0.0} {} {5.HA} 4.60057 0.05230 0.12276 ++ {0.0} {} 0.0 31.2169 0 {} 0 63 {7.H} 7.99411 0.03115 0.05460 ++ {0.0} {} {6.HA} 4.28350 0.05301 0.09628 ++ {0.0} {} 0.0 17.4710 0 {} 0 64 {15.H} 8.10959 0.03491 0.05326 ++ {0.0} {} {14.HA} 4.18807 0.02291 0.10386 ++ {0.0} {} 0.0 8.2595 0 {} 0 65 {18.H} 7.84141 0.02567 0.07746 ++ {0.0} {} {17.HA} 4.20480 0.04969 0.12779 ++ {0.0} {} 0.0 16.7463 0 {} 0 66 {18.H} 7.84652 0.03032 0.05815 ++ {0.0} {} {16.HA} 4.03399 0.05271 0.10739 ++ {0.0} {} 0.0 7.4271 0 {} 0 67 {18.H} 7.84017 0.02378 0.04540 ++ {0.0} {} {15.HA} 3.75920 0.05125 0.09633 ++ {0.0} {} 0.0 7.1903 0 {} 0 68 {19.H} 7.71141 0.04689 0.07476 ++ {0.0} {} {18.HA} 4.50167 0.04519 0.10271 ++ {0.0} {} 0.0 12.7361 0 {} 0 69 {8.H} 8.19178 0.03491 0.07667 ++ {0.0} {} {7.HA} 3.86690 0.02291 0.09878 ++ {0.0} {} 0.0 8.2595 0 {} 0 70 {13.H} 8.45939 0.03491 0.05413 ++ {0.0} {} {9.HA2} 3.68705 0.02291 0.05744 ++ {0.0} {} 0.0 8.2595 0 {} 0 71 {10.H} 7.55705 0.03836 0.07077 ++ {0.0} {} {9.HA2} 3.68628 0.07962 0.15246 ++ {0.0} {} 0.0 6.1682 0 {} 0 72 {16.H} 8.16347 0.03491 0.04966 ++ {0.0} {} {15.HA} 3.75771 0.02291 0.10572 ++ {0.0} {} 0.0 8.2595 0 {} 0 73 {14.H} 7.68090 0.04281 0.05760 ++ {0.0} {} {11.HA} 3.60995 0.04453 0.09688 ++ {0.0} {} 0.0 8.0869 0 {} 0 74 {14.H} 7.68182 0.03917 0.06667 ++ {0.0} {} {12.HA} 3.99263 0.08296 0.14948 ++ {0.0} {} 0.0 13.7384 0 {} 0 75 {10.H} 7.55901 0.04230 0.06867 ++ {0.0} {} {7.HA} 3.85800 0.07996 0.09495 ++ {0.0} {} 0.0 4.9654 0 {} 0 76 {15.H} 8.10750 0.05476 0.08020 ++ {0.0} {} {13.HA} 3.98748 0.05096 0.13954 ++ {0.0} {} 0.0 13.5113 0 {} 0 77 {2.H} 8.53742 0.02970 0.04524 ++ {0.0} {} {1.HA} 4.72342 0.04236 0.06531 ++ {0.0} {} 0.0 6.3522 0 {} 0 78 {19.H} 7.72967 0.03362 0.04948 ++ {0.0} {} {16.HA} 4.03263 0.05736 0.10371 ++ {0.0} {} 0.0 4.0118 0 {} 0 79 {17.H} 7.39619 0.04058 0.06525 ++ {0.0} {} {16.HA} 4.03265 0.05908 0.12449 ++ {0.0} {} 0.0 13.8245 0 {} 0 80 {17.H} 7.39489 0.02043 0.04785 ++ {0.0} {} {15.HA} 3.76054 0.05198 0.08484 ++ {0.0} {} 0.0 20.1787 0 {} 0 81 {15.H} 8.10323 0.05335 0.06469 ++ {0.0} {} {11.HA} 3.61075 0.04761 0.07772 ++ {0.0} {} 0.0 12.3217 0 {} 0 82 {18.H} 7.84122 0.02421 0.06514 ++ {0.0} {} {18.HB2} 3.25149 0.02518 0.12731 ++ {0.0} {} 0.0 30.9321 0 {} 0 83 {18.H} 7.84191 0.03813 0.08103 ++ {0.0} {} {18.HB3} 3.16097 0.12047 0.11284 ++ {0.0} {} 0.0 36.2951 0 {} 0 84 {19.H} 7.71307 0.04597 0.06283 ++ {0.0} {} {18.HB2} 3.25275 0.05915 0.09940 ++ {0.0} {} 0.0 9.1261 0 {} 0 85 {19.H} 7.70810 0.05131 0.06525 ++ {0.0} {} {18.HB3} 3.15980 0.07148 0.10211 ++ {0.0} {} 0.0 8.2896 0 {} 0 86 {2.H} 8.53796 0.02929 0.05607 ++ {0.0} {} {2.HG2} 2.55756 0.07166 0.14729 ++ {0.0} {} 0.0 25.8281 0 {} 0 87 {2.H} 8.54137 0.02054 0.05834 ++ {0.0} {} {2.HB2} 2.09781 0.09713 0.10408 ++ {0.0} {} 0.0 14.1840 0 {} 0 88 {2.H} 8.54025 0.02054 0.04604 ++ {0.0} {} {2.HB3} 2.03355 0.09713 0.11340 ++ {0.0} {} 0.0 14.1840 0 {} 0 89 {3.H} 8.29201 0.02054 0.05710 ++ {0.0} {} {2.HB3} 2.04426 0.09713 0.08356 ++ {0.0} {} 0.0 14.1840 0 {} 0 90 {3.H} 8.29201 0.02054 0.05347 ++ {0.0} {} {2.HB2} 2.09644 0.09713 0.09080 ++ {0.0} {} 0.0 14.1840 0 {} 0 91 {3.H} 8.29393 0.02331 0.03879 ++ {0.0} {} {2.HG2} 2.56687 0.06008 0.09357 ++ {0.0} {} 0.0 6.3598 0 {} 0 92 {3.H} 8.28934 0.03304 0.04720 ++ {0.0} {} {5.HB2} 2.82018 0.06248 0.07229 ++ {0.0} {} 0.0 3.4610 0 {} 0 93 {13.H} 8.45939 0.03491 0.06581 ++ {0.0} {} {11.HA} 3.61318 0.02291 0.11244 ++ {0.0} {} 0.0 8.2595 0 {} 0 94 {11.H} 8.03357 0.02437 0.06584 ++ {0.0} {} {10.HA} 4.01525 0.07966 0.16410 ++ {0.0} {} 0.0 16.9347 0 {} 0 95 {18.HD1} 7.28710 0.02900 0.04526 ++ {0.0} {} {18.HA} 4.50386 0.04308 0.08551 ++ {0.0} {} 0.0 9.8785 0 {} 0 96 {18.HE1} 7.35544 0.02387 0.05585 ++ {0.0} {} {18.HA} 4.50325 0.04584 0.11236 ++ {0.0} {} 0.0 39.8860 0 {} 0 97 {18.HD1} 7.28607 0.03334 0.01685 ++ {0.0} {} {19.HA} 4.18112 0.00875 0.03490 ++ {0.0} {} 0.0 1.8736 0 {} 0 98 {18.HE1} 7.35391 0.02992 0.04294 ++ {0.0} {} {19.HA} 4.20358 0.05848 0.10320 ++ {0.0} {} 0.0 3.0955 0 {} 0 99 {18.HD1} 7.28816 0.03754 0.04678 ++ {0.0} {} {15.HA} 3.75879 0.03706 0.06912 ++ {0.0} {} 0.0 8.0997 0 {} 0 100 {18.HE1} 7.35350 0.02043 0.05245 ++ {0.0} {} {15.HA} 3.76054 0.05198 0.10406 ++ {0.0} {} 0.0 20.1787 0 {} 0 101 {18.HD1} 7.28742 0.02772 0.04600 ++ {0.0} {} {18.HB2} 3.25183 0.04631 0.09262 ++ {0.0} {} 0.0 7.3314 0 {} 0 102 {18.HD1} 7.28662 0.03780 0.04273 ++ {0.0} {} {18.HB3} 3.15040 0.04608 0.08006 ++ {0.0} {} 0.0 5.6734 0 {} 0 103 {18.HE1} 7.35118 0.02543 0.05937 ++ {0.0} {} {18.HB2} 3.25107 0.05237 0.12727 ++ {0.0} {} 0.0 26.0305 0 {} 0 104 {18.HE1} 7.35419 0.02090 0.05246 ++ {0.0} {} {18.HB3} 3.16002 0.07228 0.09968 ++ {0.0} {} 0.0 22.3781 0 {} 0 105 {17.H} 7.39496 0.02543 0.04656 ++ {0.0} {} {18.HB2} 3.25107 0.05237 0.07582 ++ {0.0} {} 0.0 26.0305 0 {} 0 106 {17.H} 7.39531 0.02090 0.04905 ++ {0.0} {} {18.HB3} 3.16002 0.07228 0.08842 ++ {0.0} {} 0.0 22.3781 0 {} 0 107 {4.HE} 7.13527 0.02587 0.07321 ++ {0.0} {} {4.HD2} 3.19325 0.06501 0.12952 ++ {0.0} {} 0.0 45.9521 0 {} 0 108 {13.HE} 7.17585 0.02587 0.07093 ++ {0.0} {} {13.HD2} 3.22665 0.06501 0.11903 ++ {0.0} {} 0.0 45.9521 0 {} 0 109 {13.HE} 7.17779 0.02587 0.06705 ++ {0.0} {} {13.HD3} 3.14036 0.06501 0.13920 ++ {0.0} {} 0.0 45.9521 0 {} 0 110 {13.HE} 7.17708 0.03133 0.05249 ++ {0.0} {} {13.HA} 4.00731 0.09533 0.11677 ++ {0.0} {} 0.0 6.0252 0 {} 0 111 {4.HE} 7.13503 0.02992 0.04551 ++ {0.0} {} {4.HA} 4.21886 0.05848 0.07809 ++ {0.0} {} 0.0 3.0955 0 {} 0 112 {4.H} 8.16390 0.02518 0.06766 ++ {0.0} {} {4.HD2} 3.19223 0.06747 0.12537 ++ {0.0} {} 0.0 12.6680 0 {} 0 113 {12.H} 7.97334 0.03614 0.05163 ++ {0.0} {} {13.HD3} 3.15012 0.05140 0.05862 ++ {0.0} {} 0.0 2.7091 0 {} 0 114 {12.H} 7.95610 0.03614 0.05163 ++ {0.0} {} {13.HD2} 3.23112 0.05140 0.05862 ++ {0.0} {} 0.0 2.7091 0 {} 0 115 {7.H} 7.99392 0.02163 0.02767 ++ {0.0} {} {5.HB2} 2.82187 0.05496 0.07411 ++ {0.0} {} 0.0 3.2309 0 {} 0 116 {13.H} 8.45897 0.03828 0.08411 ++ {0.0} {} {13.HB2} 1.86901 0.05948 0.16122 ++ {0.0} {} 0.0 59.4566 0 {} 0 117 {13.H} 8.45910 0.03587 0.05199 ++ {0.0} {} {13.HG2} 1.55957 0.08999 0.23387 ++ {0.0} {} 0.0 17.3421 0 {} 0 118 {2.H} 8.53505 0.04223 0.03912 ++ {0.0} {} {3.HB1} 1.40756 0.05561 0.04884 ++ {0.0} {} 0.0 3.2431 0 {} 0 119 {2.H} 8.54017 0.03828 0.07529 ++ {0.0} {} {4.HB2} 1.86901 0.05948 0.10035 ++ {0.0} {} 0.0 59.4566 0 {} 0 120 {3.H} 8.29443 0.02099 0.06862 ++ {0.0} {} {3.HB1} 1.41287 0.05895 0.12040 ++ {0.0} {} 0.0 66.1842 0 {} 0 121 {13.H} 8.45916 0.02408 0.07565 ++ {0.0} {} {14.HB2} 2.05837 0.06134 0.12662 ++ {0.0} {} 0.0 21.8986 0 {} 0 122 {14.H} 7.67969 0.03747 0.06366 ++ {0.0} {} {14.HB2} 2.02242 0.09618 0.20280 ++ {0.0} {} 0.0 36.7969 0 {} 0 123 {10.H} 7.55773 0.04092 0.08305 ++ {0.0} {} {10.HB2} 2.03992 0.09236 0.12936 ++ {0.0} {} 0.0 15.2524 0 {} 0 124 {19.H} 7.70724 0.05618 0.09037 ++ {0.0} {} {19.HD3} 1.75780 0.07299 0.11373 ++ {0.0} {} 0.0 19.0333 0 {} 0 125 {16.H} 8.16568 0.03857 0.10282 ++ {0.0} {} {16.HB1} 1.46879 0.06674 0.11974 ++ {0.0} {} 0.0 76.4556 0 {} 0 126 {5.H} 8.17696 0.04164 0.08724 ++ {0.0} {} {4.HG2} 1.62932 0.09828 0.15116 ++ {0.0} {} 0.0 48.3610 0 {} 0 127 {5.H} 8.17990 0.03127 0.06860 ++ {0.0} {} {6.HD2} 1.74994 0.04530 0.15646 ++ {0.0} {} 0.0 44.2959 0 {} 0 128 {4.H} 8.17045 0.02664 0.06751 ++ {0.0} {} {4.HB2} 1.89101 0.10952 0.11962 ++ {0.0} {} 0.0 44.9562 0 {} 0 129 {12.H} 7.99231 0.04828 0.08109 ++ {0.0} {} {13.HG2} 1.59794 0.09978 0.16965 ++ {0.0} {} 0.0 19.3635 0 {} 0 130 {15.H} 8.11250 0.02451 0.05389 ++ {0.0} {} {16.HB1} 1.47485 0.04260 0.08236 ++ {0.0} {} 0.0 23.0280 0 {} 0 131 {18.H} 7.84128 0.02451 0.06954 ++ {0.0} {} {17.HB1} 1.38999 0.04260 0.10535 ++ {0.0} {} 0.0 23.0280 0 {} 0 132 {18.H} 7.84280 0.02451 0.06105 ++ {0.0} {} {19.HG2} 1.47227 0.04260 0.10492 ++ {0.0} {} 0.0 23.0280 0 {} 0 133 {12.H} 7.97143 0.05476 0.07823 ++ {0.0} {} {12.HB2} 1.87634 0.09983 0.17211 ++ {0.0} {} 0.0 36.1407 0 {} 0 134 {7.H} 7.99153 0.04695 0.06370 ++ {0.0} {} {6.HD2} 1.73488 0.09250 0.10510 ++ {0.0} {} 0.0 11.6657 0 {} 0 135 {19.H} 7.70792 0.03320 0.05628 ++ {0.0} {} {19.HG2} 1.46444 0.10271 0.17737 ++ {0.0} {} 0.0 16.2595 0 {} 0 136 {14.H} 7.68005 0.03320 0.06294 ++ {0.0} {} {14.HG2} 1.50352 0.10271 0.16416 ++ {0.0} {} 0.0 16.2595 0 {} 0 137 {11.H} 8.03349 0.04695 0.06873 ++ {0.0} {} {12.HB2} 1.88164 0.09012 0.11273 ++ {0.0} {} 0.0 11.6657 0 {} 0 138 {11.H} 8.03216 0.04695 0.05503 ++ {0.0} {} {10.HG2} 1.74378 0.09012 0.09531 ++ {0.0} {} 0.0 11.6657 0 {} 0 139 {11.H} 8.03616 0.04695 0.06521 ++ {0.0} {} {10.HB2} 2.04435 0.09012 0.14292 ++ {0.0} {} 0.0 11.6657 0 {} 0 140 {15.H} 8.10849 0.08922 0.06781 ++ {0.0} {} {15.HB} 1.99320 0.07334 0.12028 ++ {0.0} {} 0.0 5.7822 0 {} 0 141 {15.H} 8.10583 0.08922 0.06504 ++ {0.0} {} {12.HB2} 1.85534 0.07334 0.12689 ++ {0.0} {} 0.0 5.7822 0 {} 0 142 {5.HD21} 7.50512 0.06482 0.10568 ++ {0.0} {} {6.HD2} 1.73091 0.07466 0.09482 ++ {0.0} {} 0.0 16.0730 0 {} 0 143 {5.HD21} 7.55819 0.04695 0.09148 ++ {0.0} {} {4.HG2} 1.62174 0.09012 0.16409 ++ {0.0} {} 0.0 11.6657 0 {} 0 144 {10.H} 7.55863 0.08922 0.09880 ++ {0.0} {} {10.HG2} 1.44855 0.07334 0.09095 ++ {0.0} {} 0.0 5.7822 0 {} 0 145 {5.HD21} 7.55961 0.04321 0.08293 ++ {0.0} {} {4.HB2} 1.89680 0.06794 0.13544 ++ {0.0} {} 0.0 12.4733 0 {} 0 146 {14.H} 7.69259 0.05618 0.05967 ++ {0.0} {} {13.HG2} 1.65836 0.07863 0.12310 ++ {0.0} {} 0.0 19.0333 0 {} 0 147 {17.H} 7.39590 0.03992 0.08128 ++ {0.0} {} {16.HB1} 1.47164 0.07088 0.10297 ++ {0.0} {} 0.0 76.2378 0 {} 0 148 {17.H} 7.39409 0.03992 0.09036 ++ {0.0} {} {17.HB1} 1.38051 0.07088 0.12484 ++ {0.0} {} 0.0 76.2378 0 {} 0 149 {4.HE} 7.13286 0.01838 0.05259 ++ {0.0} {} {4.HB2} 1.90064 0.08079 0.19327 ++ {0.0} {} 0.0 20.7112 0 {} 0 150 {13.HE} 7.17674 0.01838 0.05237 ++ {0.0} {} {12.HB2} 1.87504 0.08079 0.17399 ++ {0.0} {} 0.0 20.7112 0 {} 0 151 {13.HE} 7.17258 0.01096 0.06614 ++ {0.0} {} {13.HB2} 1.63887 0.11096 0.14335 ++ {0.0} {} 0.0 19.1827 0 {} 0 152 {4.HE} 7.13693 0.01096 0.06436 ++ {0.0} {} {4.HG2} 1.63887 0.11096 0.19781 ++ {0.0} {} 0.0 19.1827 0 {} 0 153 {18.HD1} 7.28216 0.03080 0.03813 ++ {0.0} {} {19.HG2} 1.46834 0.05338 0.06614 ++ {0.0} {} 0.0 4.7802 0 {} 0 154 {18.HD1} 7.27532 0.02393 0.03208 ++ {0.0} {} {17.HB1} 1.38314 0.03781 0.03970 ++ {0.0} {} 0.0 3.7316 0 {} 0 155 {13.H} 8.45888 0.03945 0.06424 ++ {0.0} {} {11.HD11} 0.87782 0.08418 0.18694 ++ {0.0} {} 0.0 40.1281 0 {} 0 156 {15.H} 8.10850 0.03614 0.05597 ++ {0.0} {} {15.HG21} 0.90999 0.07228 0.08416 ++ {0.0} {} 0.0 22.5168 0 {} 0 157 {15.H} 8.10684 0.03614 0.04656 ++ {0.0} {} {15.HD11} 0.84537 0.07228 0.09096 ++ {0.0} {} 0.0 22.5168 0 {} 0 158 {8.H} 8.17697 0.04660 0.08811 ++ {0.0} {} {8.HD11} 0.90884 0.08102 0.13772 ++ {0.0} {} 0.0 57.9898 0 {} 0 159 {7.H} 7.99614 0.03772 0.07162 ++ {0.0} {} {7.HD11} 0.90646 0.06191 0.11685 ++ {0.0} {} 0.0 30.3099 0 {} 0 160 {11.H} 8.03387 0.02383 0.07070 ++ {0.0} {} {11.HD11} 0.87746 0.06000 0.12951 ++ {0.0} {} 0.0 4.5085 0 {} 0 161 {15.H} 8.10456 0.03212 0.05294 ++ {0.0} {} {15.HG13} 1.11204 0.04786 0.09413 ++ {0.0} {} 0.0 9.5981 0 {} 0 162 {11.H} 8.03693 0.04483 0.06043 ++ {0.0} {} {11.HG13} 1.03320 0.07654 0.10730 ++ {0.0} {} 0.0 10.1640 0 {} 0 163 {7.H} 7.99752 0.04597 0.05063 ++ {0.0} {} {7.HG13} 1.24378 0.04234 0.09336 ++ {0.0} {} 0.0 7.2368 0 {} 0 164 {17.H} 7.40803 0.04538 0.04382 ++ {0.0} {} {15.HB} 1.99794 0.06458 0.06033 ++ {0.0} {} 0.0 3.4134 0 {} 0 165 {18.H} 7.84526 0.02861 0.03841 ++ {0.0} {} {19.HD3} 1.75244 0.09489 0.09241 ++ {0.0} {} 0.0 2.7648 0 {} 0 166 {18.H} 7.83626 0.00836 0.02768 ++ {0.0} {} {19.HB2} 1.87513 0.11233 0.09692 ++ {0.0} {} 0.0 3.1824 0 {} 0 167 {19.H} 7.71383 0.03329 0.08446 ++ {0.0} {} {19.HB2} 1.87833 0.09562 0.13217 ++ {0.0} {} 0.0 30.0235 0 {} 0 168 {14.H} 7.68417 0.03329 0.09143 ++ {0.0} {} {12.HB2} 1.87465 0.09562 0.17211 ++ {0.0} {} 0.0 30.0235 0 {} 0 169 {5.HD21} 7.50802 0.03992 0.05656 ++ {0.0} {} {3.HB1} 1.40813 0.07088 0.09096 ++ {0.0} {} 0.0 76.2378 0 {} 0 170 {14.H} 7.67738 0.05167 0.05449 ++ {0.0} {} {14.HE2} 2.95983 0.03805 0.04116 ++ {0.0} {} 0.0 2.0287 0 {} 0 171 {19.H} 7.72711 0.05167 0.05449 ++ {0.0} {} {19.HE2} 2.95983 0.03805 0.04116 ++ {0.0} {} 0.0 2.0287 0 {} 0 172 {18.H} 7.85084 0.02267 0.02498 ++ {0.0} {} {19.HE2} 2.94379 0.05771 0.06524 ++ {0.0} {} 0.0 2.0743 0 {} 0 173 {5.H} 8.19255 0.02518 0.03059 ++ {0.0} {} {4.HD2} 3.25474 0.06747 0.06805 ++ {0.0} {} 0.0 12.6680 0 {} 0 174 {5.HD22} 6.75348 0.02935 0.04382 ++ {0.0} {} {5.HA} 4.59780 0.05559 0.08370 ++ {0.0} {} 0.0 3.7616 0 {} 0 175 {4.HE} 7.14043 0.02992 0.02352 ++ {0.0} {} {3.HA} 4.29058 0.05848 0.07412 ++ {0.0} {} 0.0 3.0955 0 {} 0 176 {6.H} 8.12777 0.05053 0.03925 ++ {0.0} {} {7.HA} 3.85364 0.09520 0.06692 ++ {0.0} {} 0.0 63.4876 0 {} 0 177 {12.H} 7.94616 0.02693 0.03886 ++ {0.0} {} {11.HA} 3.62023 0.11812 0.05710 ++ {0.0} {} 0.0 1.5359 0 {} 0 178 {3.H} 8.29831 0.02054 0.04632 ++ {0.0} {} {4.HB2} 1.87987 0.09713 0.08824 ++ {0.0} {} 0.0 14.1840 0 {} 0 179 {3.H} 8.31652 0.04164 0.02263 ++ {0.0} {} {4.HG2} 1.60747 0.10213 0.07720 ++ {0.0} {} 0.0 48.3610 0 {} 0 180 {4.H} 8.16479 0.03417 0.18882 ++ {0.0} {} {3.HB1} 1.41416 0.06674 0.13021 ++ {0.0} {} 0.0 76.4556 0 {} 0 181 {18.HE1} 7.35180 0.02460 0.03248 ++ {0.0} {} {15.HG21} 0.92536 0.03652 0.07095 ++ {0.0} {} 0.0 7.8307 0 {} 0 182 {14.H} 7.67925 0.02918 0.03273 ++ {0.0} {} {15.HD11} 0.87810 0.11727 0.12542 ++ {0.0} {} 0.0 6.4722 0 {} 0 183 {10.H} 7.56555 0.05564 0.05937 ++ {0.0} {} {11.HD11} 0.88971 0.08877 0.09159 ++ {0.0} {} 0.0 4.7219 0 {} 0 184 {16.H} 8.17162 0.07666 0.07794 ++ {0.0} {} {15.HB} 1.98260 0.10952 0.10076 ++ {0.0} {} 0.0 48.9776 0 {} 0 185 {5.HD22} 6.75485 0.03087 0.01811 ++ {0.0} {} {4.HD2} 3.20835 0.04315 0.02532 ++ {0.0} {} 0.0 1.6479 0 {} 0 186 {15.HA} 3.75491 0.02396 0.05040 ++ {0.0} {} {13.HD2} 3.25232 0.05242 0.08413 ++ {0.0} {} 0.0 5.9333 0 {} 0 187 {15.HA} 3.75347 0.03383 0.06706 ++ {0.0} {} {13.HD3} 3.16348 0.05570 0.10371 ++ {0.0} {} 0.0 6.4037 0 {} 0 188 {1.HD2} 3.41970 0.03577 0.06305 ++ {0.0} {} {2.HA} 4.49268 0.03788 0.08032 ++ {0.0} {} 0.0 5.3773 0 {} 0 189 {18.HB2} 3.24498 0.05263 0.08975 ++ {0.0} {} {18.HA} 4.50100 0.04511 0.11173 ++ {0.0} {} 0.0 35.1795 0 {} 0 190 {18.HB3} 3.15850 0.05689 0.08938 ++ {0.0} {} {18.HA} 4.50116 0.04286 0.12061 ++ {0.0} {} 0.0 34.4534 0 {} 0 191 {14.HE2} 2.95679 0.05645 0.08942 ++ {0.0} {} {14.HA} 4.19362 0.06754 0.10150 ++ {0.0} {} 0.0 5.5965 0 {} 0 192 {13.HD3} 3.14286 0.06971 0.06439 ++ {0.0} {} {13.HA} 4.00164 0.09676 0.13545 ++ {0.0} {} 0.0 7.5267 0 {} 0 193 {13.HD2} 3.22243 0.05110 0.06778 ++ {0.0} {} {12.HA} 3.99541 0.08160 0.11430 ++ {0.0} {} 0.0 7.3752 0 {} 0 194 {12.HA} 3.98483 0.05476 0.07823 ++ {0.0} {} {13.HD3} 3.14397 0.05333 0.07804 ++ {0.0} {} 0.0 3.5924 0 {} 0 195 {12.HA} 3.98035 0.02048 0.05091 ++ {0.0} {} {13.HD2} 3.22052 0.06463 0.06640 ++ {0.0} {} 0.0 3.6299 0 {} 0 196 {1.HD2} 3.41908 0.03808 0.06848 ++ {0.0} {} {1.HA} 4.71962 0.03455 0.08364 ++ {0.0} {} 0.0 10.5774 0 {} 0 197 {5.HB2} 2.82159 0.02640 0.07936 ++ {0.0} {} {5.HA} 4.59770 0.05219 0.13525 ++ {0.0} {} 0.0 53.1532 0 {} 0 198 {5.HB2} 2.82143 0.02688 0.06082 ++ {0.0} {} {4.HA} 4.22780 0.07837 0.08606 ++ {0.0} {} 0.0 6.5253 0 {} 0 199 {8.HA} 3.98342 0.07714 0.09107 ++ {0.0} {} {8.HD11} 0.87245 0.08430 0.18402 ++ {0.0} {} 0.0 56.0315 0 {} 0 200 {15.HA} 3.75505 0.05839 0.07621 ++ {0.0} {} {15.HG21} 0.92494 0.03666 0.11120 ++ {0.0} {} 0.0 37.6997 0 {} 0 201 {15.HA} 3.75939 0.02789 0.06446 ++ {0.0} {} {15.HD11} 0.84381 0.06571 0.11592 ++ {0.0} {} 0.0 17.5593 0 {} 0 202 {11.HA} 3.60808 0.05390 0.08269 ++ {0.0} {} {11.HD11} 0.87739 0.08094 0.12540 ++ {0.0} {} 0.0 50.0398 0 {} 0 203 {11.HA} 3.60856 0.04832 0.09371 ++ {0.0} {} {11.HG13} 1.03302 0.07625 0.14201 ++ {0.0} {} 0.0 20.3739 0 {} 0 204 {15.HA} 3.75303 0.03780 0.08246 ++ {0.0} {} {15.HG13} 1.11309 0.03878 0.08092 ++ {0.0} {} 0.0 18.4514 0 {} 0 205 {11.HA} 3.60811 0.03955 0.05611 ++ {0.0} {} {14.HG2} 1.50541 0.06944 0.09491 ++ {0.0} {} 0.0 5.4800 0 {} 0 206 {15.HA} 3.76007 0.01789 0.03214 ++ {0.0} {} {16.HB1} 1.48000 0.04215 0.07703 ++ {0.0} {} 0.0 5.0565 0 {} 0 207 {7.HA} 3.85820 0.02249 0.04349 ++ {0.0} {} {10.HG2} 1.45341 0.04362 0.07982 ++ {0.0} {} 0.0 2.1574 0 {} 0 208 {7.HA} 3.85774 0.04214 0.07421 ++ {0.0} {} {4.HG2} 1.60525 0.08017 0.14722 ++ {0.0} {} 0.0 12.3071 -1 {} 0 209 {7.HA} 3.85573 0.04923 0.06227 ++ {0.0} {} {6.HD2} 1.72500 0.06571 0.09388 ++ {0.0} {} 0.0 3.5804 0 {} 0 210 {6.HA} 4.27794 0.02775 0.05507 ++ {0.0} {} {6.HB3} 1.96544 0.07434 0.13331 ++ {0.0} {} 0.0 7.0196 0 {} 0 211 {19.HA} 4.20268 0.04706 0.06778 ++ {0.0} {} {19.HB2} 1.88825 0.06626 0.13893 ++ {0.0} {} 0.0 13.4810 0 {} 0 212 {14.HA} 4.16952 0.01001 0.05961 ++ {0.0} {} {14.HB2} 2.01948 0.07822 0.08635 ++ {0.0} {} 0.0 10.3437 0 {} 0 213 {17.HA} 4.18104 0.01759 0.04351 ++ {0.0} {} {17.HB1} 1.38905 0.03779 0.11125 ++ {0.0} {} 0.0 14.2830 0 {} 0 214 {14.HA} 4.17093 0.02029 0.05307 ++ {0.0} {} {14.HG2} 1.50386 0.06554 0.10807 ++ {0.0} {} 0.0 6.8349 0 {} 0 215 {16.HA} 4.03976 0.05476 0.07823 ++ {0.0} {} {16.HB1} 1.47009 0.05604 0.12132 ++ {0.0} {} 0.0 39.4859 0 {} 0 216 {12.HA} 3.98097 0.05786 0.09776 ++ {0.0} {} {12.HB2} 1.87061 0.06340 0.15889 ++ {0.0} {} 0.0 69.6408 0 {} 0 217 {11.HA} 3.60744 0.05307 0.08503 ++ {0.0} {} {12.HB2} 1.87470 0.07881 0.16383 ++ {0.0} {} 0.0 26.1903 0 {} 0 218 {15.HA} 3.75386 0.05739 0.08643 ++ {0.0} {} {12.HB2} 1.85119 0.08974 0.12388 ++ {0.0} {} 0.0 19.7086 0 {} 0 219 {15.HA} 3.75540 0.04407 0.09638 ++ {0.0} {} {15.HB} 1.99556 0.10267 0.11245 ++ {0.0} {} 0.0 19.4412 0 {} 0 220 {7.HA} 3.85718 0.07012 0.07346 ++ {0.0} {} {4.HB2} 1.91277 0.06571 0.12233 ++ {0.0} {} 0.0 15.9661 0 {} 0 221 {7.HA} 3.85718 0.07012 0.06974 ++ {0.0} {} {7.HB} 1.99481 0.06571 0.12380 ++ {0.0} {} 0.0 15.9661 0 {} 0 222 {13.HD2} 3.20745 0.06170 0.10853 ++ {0.0} {} {12.HB2} 1.87812 0.10927 0.16014 ++ {0.0} {} 0.0 46.2379 0 {} 0 223 {13.HD3} 3.13648 0.05476 0.08475 ++ {0.0} {} {12.HB2} 1.87515 0.07548 0.15420 ++ {0.0} {} 0.0 30.5862 0 {} 0 224 {4.HD2} 3.20086 0.06177 0.07056 ++ {0.0} {} {4.HG2} 1.64091 0.07732 0.19768 ++ {0.0} {} 0.0 45.1704 0 {} 0 225 {13.HA} 4.00993 0.04902 0.10345 ++ {0.0} {} {13.HB2} 1.62839 0.07951 0.15646 ++ {0.0} {} 0.0 23.9084 0 {} 0 226 {12.HA} 3.99103 0.05476 0.06462 ++ {0.0} {} {14.HG2} 1.47501 0.10943 0.13295 ++ {0.0} {} 0.0 30.2810 0 {} 0 227 {12.HA} 3.98081 0.03060 0.05833 ++ {0.0} {} {13.HG2} 1.57217 0.06571 0.09287 ++ {0.0} {} 0.0 18.9344 0 {} 0 228 {11.HA} 3.61296 0.04598 0.05350 ++ {0.0} {} {14.HD2} 1.73506 0.02975 0.06900 ++ {0.0} {} 0.0 3.5783 0 {} 0 229 {9.HA2} 3.67960 0.06687 0.04127 ++ {0.0} {} {10.HG2} 1.74846 0.09137 0.06937 ++ {0.0} {} 0.0 2.2186 0 {} 0 230 {11.HA} 3.60925 0.02259 0.04694 ++ {0.0} {} {11.HB} 2.05921 0.06560 0.12022 ++ {0.0} {} 0.0 33.7382 0 {} 0 231 {10.HA} 4.01887 0.05579 0.13192 ++ {0.0} {} {10.HB2} 2.03858 0.09375 0.15602 ++ {0.0} {} 0.0 18.0925 0 {} 0 232 {13.HA} 4.01507 0.04885 0.07613 ++ {0.0} {} {14.HD2} 1.75110 0.10020 0.10912 ++ {0.0} {} 0.0 18.5794 0 {} 0 233 {4.HA} 4.21144 0.02175 0.04281 ++ {0.0} {} {4.HG2} 1.62311 0.08990 0.07464 ++ {0.0} {} 0.0 10.5705 0 {} 0 234 {19.HA} 4.19887 0.02029 0.03630 ++ {0.0} {} {19.HG2} 1.46448 0.06554 0.12448 ++ {0.0} {} 0.0 6.8349 0 {} 0 235 {17.HA} 4.23611 0.05476 0.05679 ++ {0.0} {} {17.HB1} 1.39405 0.09789 0.08580 ++ {0.0} {} 0.0 10.5940 0 {} 0 236 {6.HA} 4.27760 0.01692 0.02971 ++ {0.0} {} {8.HG} 1.41118 0.05133 0.11353 ++ {0.0} {} 0.0 9.5468 0 {} 0 237 {19.HA} 4.19934 0.02175 0.05031 ++ {0.0} {} {19.HD3} 1.75274 0.08990 0.11240 ++ {0.0} {} 0.0 10.5705 0 {} 0 238 {9.HA2} 3.68369 0.03286 0.05264 ++ {0.0} {} {12.HB2} 1.87523 0.05815 0.09648 ++ {0.0} {} 0.0 8.4178 0 {} 0 239 {8.HA} 3.98165 0.03286 0.05452 ++ {0.0} {} {7.HB} 2.00650 0.05815 0.07351 ++ {0.0} {} 0.0 8.4178 0 {} 0 240 {13.HD3} 3.18588 0.02336 0.03198 ++ {0.0} {} {11.HG21} 0.91388 0.06135 0.08284 ++ {0.0} {} 0.0 4.9479 0 {} 0 241 {5.HB2} 2.82315 0.01722 0.03844 ++ {0.0} {} {7.HD11} 0.90949 0.06170 0.07720 ++ {0.0} {} 0.0 10.0816 0 {} 0 242 {7.HA} 3.85498 0.04877 0.06765 ++ {0.0} {} {7.HD11} 0.90942 0.06113 0.12421 ++ {0.0} {} 0.0 32.4546 0 {} 0 243 {9.HA2} 3.68675 0.03286 0.03993 ++ {0.0} {} {8.HD11} 0.89062 0.05236 0.07254 ++ {0.0} {} 0.0 10.0431 0 {} 0 244 {19.HE2} 2.97261 0.04511 0.05854 ++ {0.0} {} {19.HB2} 1.90236 0.09253 0.08964 ++ {0.0} {} 0.0 9.2979 0 {} 0 245 {14.HE2} 2.97181 0.05456 0.07037 ++ {0.0} {} {13.HB2} 1.63104 0.06571 0.11049 ++ {0.0} {} 0.0 35.5511 0 {} 0 246 {5.HB2} 2.81854 0.03354 0.04751 ++ {0.0} {} {4.HG2} 1.62137 0.07538 0.09010 ++ {0.0} {} 0.0 6.4696 0 {} 0 247 {5.HB2} 2.82602 0.03209 0.04972 ++ {0.0} {} {6.HD2} 1.74907 0.06740 0.08635 ++ {0.0} {} 0.0 4.0473 0 {} 0 248 {5.HB2} 2.82033 0.02483 0.03037 ++ {0.0} {} {3.HB1} 1.41040 0.05169 0.06300 ++ {0.0} {} 0.0 2.9972 0 {} 0 249 {14.HE2} 2.96440 0.06698 0.08110 ++ {0.0} {} {14.HG2} 1.47283 0.11246 0.09947 ++ {0.0} {} 0.0 38.0427 0 {} 0 250 {5.HB2} 2.82479 0.02106 0.04694 ++ {0.0} {} {6.HB3} 1.94581 0.08177 0.11326 ++ {0.0} {} 0.0 5.7496 0 {} 0 251 {14.HE2} 3.01352 0.04511 0.04628 ++ {0.0} {} {15.HB} 1.95103 0.09253 0.06801 ++ {0.0} {} 0.0 9.2979 0 {} 0 252 {1.HD2} 3.42371 0.02739 0.05049 ++ {0.0} {} {1.HB2} 2.06085 0.06752 0.13935 ++ {0.0} {} 0.0 26.4809 0 {} 0 253 {19.HA} 4.20909 0.03522 0.03614 ++ {0.0} {} {18.HB3} 3.18567 0.11144 0.07200 ++ {0.0} {} 0.0 2.3752 0 {} 0 254 {13.HD2} 3.24582 0.04803 0.06711 ++ {0.0} {} {15.HA} 3.75783 0.04782 0.07649 ++ {0.0} {} 0.0 6.6150 0 {} 0 255 {13.HD3} 3.15586 0.04207 0.05212 ++ {0.0} {} {15.HA} 3.75775 0.04910 0.08215 ++ {0.0} {} 0.0 7.1547 0 {} 0 256 {2.HG2} 2.56266 0.04469 0.07957 ++ {0.0} {} {2.HA} 4.47772 0.04376 0.11687 ++ {0.0} {} 0.0 24.9526 0 {} 0 257 {16.HB1} 1.47163 0.05024 0.07123 ++ {0.0} {} {16.HA} 4.03067 0.05784 0.14496 ++ {0.0} {} 0.0 116.6890 0 {} 0 258 {17.HB1} 1.39165 0.04625 0.06012 ++ {0.0} {} {17.HA} 4.20595 0.05134 0.13467 ++ {0.0} {} 0.0 120.1340 0 {} 0 259 {3.HB1} 1.41669 0.04200 0.06036 ++ {0.0} {} {3.HA} 4.30458 0.04422 0.14330 ++ {0.0} {} 0.0 81.0763 0 {} 0 260 {19.HB2} 1.87739 0.05688 0.11426 ++ {0.0} {} {19.HA} 4.20260 0.05240 0.12265 ++ {0.0} {} 0.0 32.5835 0 {} 0 261 {6.HB3} 1.96366 0.07737 0.16069 ++ {0.0} {} {6.HA} 4.28205 0.05005 0.12984 ++ {0.0} {} 0.0 29.0979 0 {} 0 262 {6.HD2} 1.74986 0.08499 0.04892 ++ {0.0} {} {5.HA} 4.60358 0.04853 0.06842 ++ {0.0} {} 0.0 3.7281 0 {} 0 263 {4.HG2} 1.62492 0.04203 0.06695 ++ {0.0} {} {5.HA} 4.59606 0.04276 0.06927 ++ {0.0} {} 0.0 4.4549 0 {} 0 264 {6.HD2} 1.71199 0.07783 0.06830 ++ {0.0} {} {6.HA} 4.28165 0.06571 0.12781 ++ {0.0} {} 0.0 13.1114 0 {} 0 265 {19.HD3} 1.74494 0.06339 0.10223 ++ {0.0} {} {19.HA} 4.19119 0.05388 0.09983 ++ {0.0} {} 0.0 40.1331 0 {} 0 266 {14.HD2} 1.74988 0.09857 0.10845 ++ {0.0} {} {13.HA} 4.01523 0.05729 0.11306 ++ {0.0} {} 0.0 32.3021 0 {} 0 267 {6.HD2} 1.72126 0.03286 0.04896 ++ {0.0} {} {7.HA} 3.86186 0.03347 0.06409 ++ {0.0} {} 0.0 3.3363 0 {} 0 268 {13.HG2} 1.56481 0.05476 0.07823 ++ {0.0} {} {12.HA} 3.98144 0.04696 0.11563 ++ {0.0} {} 0.0 22.9657 0 {} 0 269 {13.HB2} 1.63111 0.05524 0.10609 ++ {0.0} {} {13.HA} 4.00954 0.08015 0.15565 ++ {0.0} {} 0.0 47.8977 0 {} 0 270 {15.HB} 1.99710 0.06178 0.10105 ++ {0.0} {} {15.HA} 3.75876 0.04795 0.11651 ++ {0.0} {} 0.0 12.5226 0 {} 0 271 {7.HB} 1.98687 0.09967 0.10491 ++ {0.0} {} {7.HA} 3.85789 0.04559 0.09486 ++ {0.0} {} 0.0 12.7512 0 {} 0 272 {4.HB2} 1.92026 0.03286 0.06153 ++ {0.0} {} {7.HA} 3.86362 0.04687 0.07542 ++ {0.0} {} 0.0 6.0989 0 {} 0 273 {10.HB2} 2.03588 0.10949 0.05217 ++ {0.0} {} {11.HA} 3.60760 0.03996 0.08350 ++ {0.0} {} 0.0 15.3758 0 {} 0 274 {14.HB2} 2.00980 0.03286 0.06358 ++ {0.0} {} {14.HA} 4.18325 0.04197 0.09530 ++ {0.0} {} 0.0 24.9016 0 {} 0 275 {3.HB1} 1.41249 0.02478 0.06064 ++ {0.0} {} {2.HA} 4.47658 0.06808 0.10778 ++ {0.0} {} 0.0 14.1791 0 {} 0 276 {10.HB2} 2.03723 0.05397 0.07061 ++ {0.0} {} {10.HA} 4.02039 0.06006 0.13426 ++ {0.0} {} 0.0 25.2757 0 {} 0 277 {12.HB2} 1.87024 0.07180 0.11407 ++ {0.0} {} {12.HA} 3.99178 0.06207 0.15781 ++ {0.0} {} 0.0 89.7349 0 {} 0 278 {12.HB2} 1.85000 0.02898 0.06167 ++ {0.0} {} {15.HA} 3.75135 0.05225 0.11033 ++ {0.0} {} 0.0 12.6797 0 {} 0 279 {12.HB2} 1.86185 0.09473 0.08627 ++ {0.0} {} {11.HA} 3.61291 0.03835 0.08880 ++ {0.0} {} 0.0 13.7685 0 {} 0 280 {2.HB3} 2.03550 0.03286 0.08257 ++ {0.0} {} {2.HA} 4.47719 0.05113 0.10083 ++ {0.0} {} 0.0 23.1103 0 {} 0 281 {16.HB1} 1.47824 0.04784 0.04452 ++ {0.0} {} {15.HA} 3.75534 0.06192 0.07480 ++ {0.0} {} 0.0 5.7484 0 {} 0 282 {15.HG13} 1.11806 0.06375 0.05645 ++ {0.0} {} {15.HA} 3.75890 0.06983 0.10688 ++ {0.0} {} 0.0 12.1194 0 {} 0 283 {15.HG21} 0.91427 0.04565 0.07311 ++ {0.0} {} {17.HA} 4.20842 0.04805 0.06768 ++ {0.0} {} 0.0 12.6555 0 {} 0 284 {11.HG13} 1.04474 0.07881 0.05981 ++ {0.0} {} {13.HA} 4.00719 0.08874 0.10473 ++ {0.0} {} 0.0 4.4696 0 {} 0 285 {11.HG13} 1.04147 0.05598 0.05574 ++ {0.0} {} {11.HA} 3.60794 0.04486 0.09841 ++ {0.0} {} 0.0 12.3629 0 {} 0 286 {15.HB} 1.99119 0.03286 0.04694 ++ {0.0} {} {14.HE2} 2.97275 0.07866 0.10811 ++ {0.0} {} 0.0 6.9317 0 {} 0 287 {19.HB2} 1.89222 0.09857 0.09039 ++ {0.0} {} {19.HE2} 2.97795 0.05448 0.10273 ++ {0.0} {} 0.0 8.5131 0 {} 0 288 {12.HB2} 1.86977 0.09800 0.07161 ++ {0.0} {} {13.HD2} 3.21184 0.05066 0.12148 ++ {0.0} {} 0.0 36.2790 0 {} 0 289 {4.HG2} 1.63845 0.10565 0.08495 ++ {0.0} {} {4.HD2} 3.20316 0.07869 0.16377 ++ {0.0} {} 0.0 31.7718 0 {} 0 290 {14.HD2} 1.73004 0.05981 0.09567 ++ {0.0} {} {14.HE2} 2.97081 0.08214 0.16437 ++ {0.0} {} 0.0 57.9060 0 {} 0 291 {14.HG2} 1.51603 0.03286 0.07154 ++ {0.0} {} {14.HE2} 2.95989 0.05749 0.11418 ++ {0.0} {} 0.0 18.0446 0 {} 0 292 {19.HG2} 1.46092 0.05392 0.06999 ++ {0.0} {} {19.HE2} 2.97550 0.08129 0.09430 ++ {0.0} {} 0.0 32.1104 0 {} 0 293 {12.HB2} 1.87330 0.09800 0.07692 ++ {0.0} {} {13.HD3} 3.13859 0.05066 0.13724 ++ {0.0} {} 0.0 36.2790 0 {} 0 294 {4.HG2} 1.63305 0.03793 0.04976 ++ {0.0} {} {5.HB2} 2.82557 0.03965 0.05553 ++ {0.0} {} 0.0 3.9839 0 {} 0 295 {6.HD2} 1.73695 0.03286 0.04694 ++ {0.0} {} {5.HB2} 2.84348 0.06571 0.09388 ++ {0.0} {} 0.0 5.0706 0 {} 0 296 {14.HE2} 2.97388 0.02704 0.04196 ++ {0.0} {} {16.HA} 4.03485 0.04992 0.05522 ++ {0.0} {} 0.0 3.7032 0 {} 0 297 {14.HE2} 2.95288 0.04514 0.04810 ++ {0.0} {} {13.HA} 3.98142 0.04204 0.04967 ++ {0.0} {} 0.0 2.8446 0 {} 0 298 {8.HD11} 0.94564 0.02858 0.03824 ++ {0.0} {} {5.HB2} 2.83568 0.05276 0.07781 ++ {0.0} {} 0.0 12.0209 0 {} 0 299 {15.HG12} 0.94452 0.05992 0.04048 ++ {0.0} {} {14.HE2} 2.95830 0.09436 0.07048 ++ {0.0} {} 0.0 11.5728 0 {} 0 300 {7.HD11} 0.90450 0.02858 0.04090 ++ {0.0} {} {5.HB2} 2.84270 0.05276 0.09653 ++ {0.0} {} 0.0 12.0209 0 {} 0 301 {15.HG21} 0.90869 0.05992 0.04313 ++ {0.0} {} {14.HE2} 2.98637 0.09436 0.08921 ++ {0.0} {} 0.0 11.5728 0 {} 0 302 {18.HB3} 3.18847 0.05618 0.07409 ++ {0.0} {} {17.HA} 4.21357 0.10278 0.09792 ++ {0.0} {} 0.0 10.0500 0 {} 0 303 {18.HB2} 3.22784 0.05618 0.08534 ++ {0.0} {} {19.HA} 4.20865 0.10278 0.07825 ++ {0.0} {} 0.0 10.0500 0 {} 0 304 {14.HE2} 2.96947 0.02980 0.05204 ++ {0.0} {} {15.HG21} 0.90397 0.04984 0.06737 ++ {0.0} {} 0.0 8.7674 0 {} 0 305 {13.HB2} 1.63554 0.06579 0.07445 ++ {0.0} {} {14.HE2} 2.97325 0.08757 0.11889 ++ {0.0} {} 0.0 57.9060 0 {} 0 306 {17.HB1} 1.40464 0.05932 0.03766 ++ {0.0} {} {19.HE2} 2.99993 0.07736 0.09569 ++ {0.0} {} 0.0 32.1104 0 {} 0 307 {16.HB1} 1.47561 0.08433 0.05868 ++ {0.0} {} {14.HA} 4.19525 0.08560 0.09279 ++ {0.0} {} 0.0 26.4546 0 {} 0 308 {8.HG} 1.46916 0.02803 0.07158 ++ {0.0} {} {6.HA} 4.28414 0.05648 0.08610 ++ {0.0} {} 0.0 120.1340 0 {} 0 309 {8.HG} 1.42704 0.02777 0.05772 ++ {0.0} {} {10.HA} 4.03311 0.06362 0.09520 ++ {0.0} {} 0.0 116.6890 0 {} 0 310 {1.HB2} 2.09976 0.10661 0.09722 ++ {0.0} {} {2.HA} 4.47541 0.04108 0.11019 ++ {0.0} {} 0.0 31.2902 0 {} 0 311 {4.HG2} 1.62496 0.06973 0.07445 ++ {0.0} {} {4.HA} 4.21074 0.06548 0.10149 ++ {0.0} {} 0.0 40.1331 0 {} 0 312 {17.HB1} 1.39518 0.02777 0.04322 ++ {0.0} {} {16.HA} 4.02578 0.06362 0.13596 ++ {0.0} {} 0.0 116.6890 0 {} 0 313 {10.HD2} 1.74305 0.03071 0.03585 ++ {0.0} {} {11.HA} 3.61168 0.03128 0.05567 ++ {0.0} {} 0.0 3.3268 0 {} 0 314 {15.HD11} 0.83114 0.02483 0.04939 ++ {0.0} {} {15.HA} 3.75664 0.04944 0.09408 ++ {0.0} {} 0.0 22.5547 0 {} 0 315 {11.HD11} 0.84053 0.03614 0.04804 ++ {0.0} {} {11.HA} 3.61002 0.04723 0.09632 ++ {0.0} {} 0.0 33.5551 0 {} 0 316 {11.HG21} 0.88861 0.04603 0.05337 ++ {0.0} {} {11.HA} 3.60390 0.06894 0.10648 ++ {0.0} {} 0.0 51.2363 0 {} 0 317 {15.HG21} 0.92748 0.02299 0.06157 ++ {0.0} {} {15.HA} 3.75979 0.06983 0.10528 ++ {0.0} {} 0.0 53.4824 0 {} 0 318 {8.HD11} 0.91350 0.03303 0.05616 ++ {0.0} {} {7.HA} 3.85929 0.05713 0.10752 ++ {0.0} {} 0.0 52.8871 0 {} 0 319 {15.HG12} 0.93203 0.06024 0.06157 ++ {0.0} {} {13.HA} 4.00867 0.08131 0.11200 ++ {0.0} {} 0.0 94.3237 0 {} 0 320 {11.HG12} 0.88885 0.06024 0.05481 ++ {0.0} {} {12.HA} 4.00190 0.08131 0.13888 ++ {0.0} {} 0.0 94.3237 0 {} 0 321 {8.HD11} 0.95023 0.02299 0.04127 ++ {0.0} {} {9.HA2} 3.66315 0.06983 0.08064 ++ {0.0} {} 0.0 53.4824 0 {} 0 322 {15.HD11} 0.83810 0.06024 0.04804 ++ {0.0} {} {13.HA} 4.00013 0.08131 0.11648 ++ {0.0} {} 0.0 94.3237 0 {} 0 323 {15.HD11} 0.83854 0.02226 0.04263 ++ {0.0} {} {14.HA} 4.19285 0.04162 0.04928 ++ {0.0} {} 0.0 4.4390 0 {} 0 324 {13.H} 8.45682 0.02678 0.03229 ++ {0.0} {} {11.HG13} 1.03664 0.07152 0.07845 ++ {0.0} {} 0.0 2.8085 0 {} 0 325 {17.H} 7.40065 0.01587 0.02821 ++ {0.0} {} {19.HB2} 1.87856 0.03882 0.04510 ++ {0.0} {} 0.0 2.0364 0 {} 0 326 {17.H} 7.43026 0.05476 0.08933 ++ {0.0} {} {19.HD3} 1.72104 0.08267 0.09273 ++ {0.0} {} 0.0 8.1860 0 {} 0 327 {18.HE1} 7.34890 0.02483 0.03108 ++ {0.0} {} {15.HD11} 0.82906 0.02932 0.04798 ++ {0.0} {} 0.0 3.9652 0 {} 0 328 {18.HD1} 7.28376 0.02611 0.03521 ++ {0.0} {} {15.HG12} 0.93355 0.02981 0.04085 ++ {0.0} {} 0.0 3.6980 0 {} 0 329 {18.HD1} 7.27680 0.01733 0.02835 ++ {0.0} {} {15.HD11} 0.82072 0.04034 0.05339 ++ {0.0} {} 0.0 3.0956 0 {} 0 330 {18.H} 7.84609 0.02166 0.04051 ++ {0.0} {} {15.HG21} 0.91718 0.05455 0.07931 ++ {0.0} {} 0.0 4.5085 0 {} 0 331 {19.HA} 4.19972 0.03935 0.06291 ++ {0.0} {} {17.H} 7.40913 0.04860 0.09211 ++ {0.0} {} 0.0 5.7699 0 {} 0 332 {19.HA} 4.20334 0.04296 0.05256 ++ {0.0} {} {18.H} 7.85681 0.05254 0.08120 ++ {0.0} {} 0.0 4.1844 0 {} 0 333 {6.HA} 4.29037 0.04755 0.07704 ++ {0.0} {} {4.H} 8.17282 0.08575 0.13143 ++ {0.0} {} 0.0 5.8371 0 {} 0 334 {17.HA} 4.20826 0.06185 0.09540 ++ {0.0} {} {16.H} 8.18210 0.04789 0.09443 ++ {0.0} {} 0.0 9.0390 0 {} 0 335 {7.HA} 3.85906 0.04574 0.09099 ++ {0.0} {} {7.H} 8.01223 0.06462 0.12230 ++ {0.0} {} 0.0 11.4111 0 {} 0 336 {15.HA} 3.75267 0.03539 0.07064 ++ {0.0} {} {18.H} 7.85285 0.06520 0.07437 ++ {0.0} {} 0.0 6.9873 0 {} 0 337 {15.HA} 3.75288 0.03486 0.04999 ++ {0.0} {} {14.H} 7.70509 0.04443 0.06520 ++ {0.0} {} 0.0 4.1099 0 {} 0 338 {7.HA} 3.84716 0.03463 0.06031 ++ {0.0} {} {10.H} 7.57424 0.06918 0.11619 ++ {0.0} {} 0.0 4.7782 0 {} 0 339 {15.HA} 3.75463 0.03896 0.07471 ++ {0.0} {} {17.H} 7.37612 0.04862 0.10980 ++ {0.0} {} 0.0 9.3389 0 {} 0 340 {18.HB2} 3.24181 0.02435 0.05577 ++ {0.0} {} {18.HE1} 7.36577 0.04230 0.09357 ++ {0.0} {} 0.0 13.3925 0 {} 0 341 {18.HB3} 3.15424 0.05171 0.08605 ++ {0.0} {} {18.HE1} 7.36668 0.03718 0.09678 ++ {0.0} {} 0.0 11.5847 0 {} 0 342 {13.HD3} 3.13145 0.05322 0.07823 ++ {0.0} {} {13.HE} 7.18947 0.03848 0.09124 ++ {0.0} {} 0.0 16.0712 0 {} 0 343 {4.HD2} 3.20032 0.05348 0.10495 ++ {0.0} {} {4.HE} 7.15896 0.09330 0.11908 ++ {0.0} {} 0.0 35.5800 0 {} 0 344 {18.HB3} 3.15569 0.04337 0.08021 ++ {0.0} {} {19.H} 7.72442 0.08258 0.11268 ++ {0.0} {} 0.0 8.4319 0 {} 0 345 {18.HB2} 3.23797 0.02939 0.07823 ++ {0.0} {} {19.H} 7.72384 0.04767 0.10260 ++ {0.0} {} 0.0 9.6467 0 {} 0 346 {18.HB2} 3.24496 0.04246 0.09022 ++ {0.0} {} {18.H} 7.85432 0.06320 0.12256 ++ {0.0} {} 0.0 32.0933 0 {} 0 347 {18.HB3} 3.15744 0.05461 0.10952 ++ {0.0} {} {18.H} 7.85468 0.06251 0.12448 ++ {0.0} {} 0.0 30.4380 0 {} 0 348 {4.HD2} 3.19106 0.04737 0.08371 ++ {0.0} {} {4.H} 8.17700 0.04150 0.08711 ++ {0.0} {} 0.0 10.4892 0 {} 0 349 {5.HB2} 2.82267 0.02926 0.11068 ++ {0.0} {} {5.H} 8.18447 0.04889 0.12020 ++ {0.0} {} 0.0 44.4562 0 {} 0 350 {7.HA} 3.85799 0.05177 0.07879 ++ {0.0} {} {8.H} 8.19348 0.04842 0.13528 ++ {0.0} {} 0.0 9.0221 0 {} 0 351 {9.HA2} 3.68513 0.07666 0.10848 ++ {0.0} {} {9.H} 8.20051 0.06464 0.12489 ++ {0.0} {} 0.0 19.2744 0 {} 0 352 {16.HA} 4.01854 0.03286 0.10455 ++ {0.0} {} {16.H} 8.19199 0.05166 0.12720 ++ {0.0} {} 0.0 24.8885 0 {} 0 353 {12.HA} 3.98095 0.05533 0.10028 ++ {0.0} {} {12.H} 7.97649 0.10285 0.13142 ++ {0.0} {} 0.0 11.2346 0 {} 0 354 {10.HA} 4.01448 0.04784 0.10210 ++ {0.0} {} {11.H} 8.04104 0.10374 0.07982 ++ {0.0} {} 0.0 7.7764 0 {} 0 355 {8.HA} 3.98796 0.03286 0.08221 ++ {0.0} {} {8.H} 8.19497 0.05458 0.10280 ++ {0.0} {} 0.0 23.9884 0 {} 0 356 {2.HG2} 2.56064 0.05668 0.09224 ++ {0.0} {} {2.H} 8.55094 0.03703 0.07805 ++ {0.0} {} 0.0 12.1511 0 {} 0 357 {11.HA} 3.61016 0.04643 0.07018 ++ {0.0} {} {14.H} 7.69449 0.04426 0.11531 ++ {0.0} {} 0.0 8.9909 0 {} 0 358 {9.HA2} 3.68878 0.06447 0.08085 ++ {0.0} {} {10.H} 7.57900 0.05675 0.09087 ++ {0.0} {} 0.0 4.6780 0 {} 0 359 {16.HA} 4.03251 0.05772 0.06199 ++ {0.0} {} {17.H} 7.41191 0.03839 0.06011 ++ {0.0} {} 0.0 3.5171 0 {} 0 360 {10.HA} 4.01839 0.05720 0.07402 ++ {0.0} {} {10.H} 7.58132 0.05519 0.10483 ++ {0.0} {} 0.0 7.4518 0 {} 0 361 {12.HA} 3.98103 0.07013 0.06194 ++ {0.0} {} {14.H} 7.69554 0.04474 0.09028 ++ {0.0} {} 0.0 6.2202 0 {} 0 362 {19.HA} 4.15947 0.04781 0.03352 ++ {0.0} {} {18.H} 7.85709 0.04499 0.02528 ++ {0.0} {} 0.0 1.6195 0 {} 0 363 {19.HA} 4.19526 0.04294 0.06790 ++ {0.0} {} {19.H} 7.72657 0.06100 0.09868 ++ {0.0} {} 0.0 7.6982 0 {} 0 364 {14.HA} 4.17502 0.04294 0.06790 ++ {0.0} {} {14.H} 7.69978 0.06100 0.09868 ++ {0.0} {} 0.0 7.6982 0 {} 0 365 {5.HB2} 2.82305 0.03030 0.07346 ++ {0.0} {} {5.HD21} 7.52186 0.04514 0.12434 ++ {0.0} {} 0.0 25.3895 0 {} 0 366 {11.HA} 3.62424 0.03286 0.04694 ++ {0.0} {} {10.H} 7.57758 0.05319 0.05591 ++ {0.0} {} 0.0 2.4545 0 {} 0 367 {13.HA} 4.02101 0.07013 0.05663 ++ {0.0} {} {14.H} 7.70767 0.04474 0.08446 ++ {0.0} {} 0.0 6.2202 0 {} 0 368 {6.HD2} 1.73611 0.05260 0.08346 ++ {0.0} {} {5.HD21} 7.52518 0.05346 0.13678 ++ {0.0} {} 0.0 6.5513 0 {} 0 369 {4.HG2} 1.63048 0.03830 0.10952 ++ {0.0} {} {5.HD21} 7.57747 0.06511 0.12046 ++ {0.0} {} 0.0 8.9479 0 {} 0 370 {13.HB2} 1.63982 0.06651 0.07556 ++ {0.0} {} {14.H} 7.68932 0.04307 0.06015 ++ {0.0} {} 0.0 3.8607 0 {} 0 371 {19.HD3} 1.75797 0.06853 0.08978 ++ {0.0} {} {19.H} 7.72017 0.05607 0.12436 ++ {0.0} {} 0.0 12.5709 0 {} 0 372 {19.HB2} 1.86903 0.06924 0.08826 ++ {0.0} {} {19.H} 7.70263 0.05965 0.11764 ++ {0.0} {} 0.0 22.4028 0 {} 0 373 {17.HB1} 1.39028 0.03898 0.06217 ++ {0.0} {} {18.H} 7.85368 0.04732 0.11814 ++ {0.0} {} 0.0 26.8553 0 {} 0 374 {17.HB1} 1.39036 0.02013 0.03066 ++ {0.0} {} {19.H} 7.70773 0.03988 0.06076 ++ {0.0} {} 0.0 4.8887 0 {} 0 375 {14.HG2} 1.47554 0.07675 0.08468 ++ {0.0} {} {14.H} 7.69960 0.07132 0.12046 ++ {0.0} {} 0.0 11.7448 0 {} 0 376 {17.HB1} 1.39129 0.04284 0.05376 ++ {0.0} {} {17.H} 7.40827 0.09252 0.14242 ++ {0.0} {} 0.0 75.8303 0 {} 0 377 {16.HB1} 1.47415 0.02096 0.07950 ++ {0.0} {} {17.H} 7.41054 0.04581 0.12116 ++ {0.0} {} 0.0 25.3133 0 {} 0 378 {12.HB2} 1.86474 0.04998 0.06835 ++ {0.0} {} {13.HE} 7.17080 0.07330 0.12148 ++ {0.0} {} 0.0 11.0362 0 {} 0 379 {12.HB2} 1.86675 0.05261 0.11864 ++ {0.0} {} {13.H} 8.47478 0.08704 0.11851 ++ {0.0} {} 0.0 36.5251 0 {} 0 380 {10.HG2} 1.74986 0.08277 0.14498 ++ {0.0} {} {9.H} 8.19546 0.05929 0.13508 ++ {0.0} {} 0.0 38.0869 0 {} 0 381 {4.HG2} 1.62825 0.10433 0.13893 ++ {0.0} {} {5.H} 8.19250 0.09575 0.12155 ++ {0.0} {} 0.0 37.9835 0 {} 0 382 {3.HB1} 1.41671 0.02431 0.05633 ++ {0.0} {} {3.H} 8.30893 0.03763 0.09510 ++ {0.0} {} 0.0 54.2237 0 {} 0 383 {16.HB1} 1.47429 0.05315 0.07293 ++ {0.0} {} {16.H} 8.17685 0.09600 0.18851 ++ {0.0} {} 0.0 67.1647 0 {} 0 384 {19.HG2} 1.47270 0.02517 0.04897 ++ {0.0} {} {18.H} 7.85516 0.04586 0.08521 ++ {0.0} {} 0.0 5.8430 0 {} 0 385 {8.HD11} 0.91540 0.05547 0.10013 ++ {0.0} {} {8.H} 8.18864 0.19445 0.11388 ++ {0.0} {} 0.0 50.3497 0 {} 0 386 {7.HD11} 0.91079 0.03123 0.08798 ++ {0.0} {} {7.H} 8.01439 0.11097 0.11777 ++ {0.0} {} 0.0 33.6833 0 {} 0 387 {11.HG21} 0.88832 0.04530 0.05102 ++ {0.0} {} {13.H} 8.47592 0.04506 0.10002 ++ {0.0} {} 0.0 38.8418 0 {} 0 388 {12.HB2} 1.87815 0.03286 0.05462 ++ {0.0} {} {10.H} 7.58289 0.04925 0.09459 ++ {0.0} {} 0.0 6.1171 0 {} 0 389 {4.HB2} 1.90659 0.06322 0.07012 ++ {0.0} {} {5.HD21} 7.58052 0.05483 0.10485 ++ {0.0} {} 0.0 8.9181 0 {} 0 390 {10.HB2} 2.02858 0.03286 0.03980 ++ {0.0} {} {10.H} 7.57414 0.08301 0.10506 ++ {0.0} {} 0.0 9.2582 0 {} 0 391 {15.HB} 1.99888 0.05749 0.07438 ++ {0.0} {} {14.H} 7.69373 0.04775 0.11299 ++ {0.0} {} 0.0 21.9954 0 {} 0 392 {4.HG2} 1.66462 0.08226 0.11248 ++ {0.0} {} {4.HE} 7.15427 0.05862 0.07999 ++ {0.0} {} 0.0 9.8588 0 {} 0 393 {R13.HB2} 1.63812 0.08226 0.10516 ++ {0.0} {} {13.HE} 7.15963 0.05862 0.10816 ++ {0.0} {} 0.0 9.8588 0 {} 0 394 {14.HB2} 2.02741 0.05749 0.07761 ++ {0.0} {} {14.H} 7.69528 0.04775 0.10247 ++ {0.0} {} 0.0 21.9954 0 {} 0 395 {12.HB2} 1.86870 0.06712 0.11385 ++ {0.0} {} {12.H} 7.97696 0.11591 0.17012 ++ {0.0} {} 0.0 32.4809 0 {} 0 396 {6.HB2} 1.98353 0.08623 0.11922 ++ {0.0} {} {7.H} 8.01193 0.07239 0.11690 ++ {0.0} {} 0.0 30.3485 0 {} 0 397 {4.HB2} 1.86925 0.05476 0.10206 ++ {0.0} {} {5.H} 8.17620 0.15333 0.10554 ++ {0.0} {} 0.0 32.3185 0 {} 0 398 {10.HG2} 1.76126 0.05476 0.05185 ++ {0.0} {} {13.H} 8.47671 0.05015 0.09196 ++ {0.0} {} 0.0 4.8546 0 {} 0 399 {14.HD2} 1.72081 0.03286 0.04694 ++ {0.0} {} {13.H} 8.47645 0.05963 0.08617 ++ {0.0} {} 0.0 2.9132 0 {} 0 400 {3.HB1} 1.41592 0.02985 0.07741 ++ {0.0} {} {4.H} 8.17591 0.09056 0.13853 ++ {0.0} {} 0.0 40.2314 0 {} 0 401 {15.HB} 1.98270 0.08817 0.12088 ++ {0.0} {} {16.H} 8.16167 0.16066 0.16377 ++ {0.0} {} 0.0 42.2961 0 {} 0 402 {14.HD2} 1.73218 0.06853 0.08706 ++ {0.0} {} {14.H} 7.68804 0.05607 0.09718 ++ {0.0} {} 0.0 12.5709 0 {} 0 403 {6.HA} 4.27279 0.02816 0.01300 ++ {0.0} {} {7.H} 8.01447 0.03763 0.01738 ++ {0.0} {} 0.0 1.5140 0 {} 0 404 {2.HG2} 2.56611 0.03576 0.05791 ++ {0.0} {} {3.H} 8.31124 0.03575 0.05360 ++ {0.0} {} 0.0 4.6504 0 {} 0 405 {2.HG2} 2.56271 0.04394 0.04655 ++ {0.0} {} {5.H} 8.17528 0.03678 0.03954 ++ {0.0} {} 0.0 2.5174 0 {} 0 406 {14.HE2} 2.95521 0.04463 0.05629 ++ {0.0} {} {14.H} 7.68005 0.03246 0.08176 ++ {0.0} {} 0.0 8.3148 0 {} 0 407 {19.HE2} 2.96151 0.03051 0.03884 ++ {0.0} {} {18.HE1} 7.35532 0.03062 0.03477 ++ {0.0} {} 0.0 2.6937 0 {} 0 408 {10.HD2} 1.45132 0.05128 0.04765 ++ {0.0} {} {10.H} 7.57855 0.08578 0.08707 ++ {0.0} {} 0.0 4.0139 0 {} 0 409 {6.HD2} 1.73729 0.09857 0.09470 ++ {0.0} {} {7.H} 8.01567 0.09152 0.12779 ++ {0.0} {} 0.0 7.2168 0 {} 0 410 {4.HG2} 1.61305 0.10440 0.09098 ++ {0.0} {} {7.H} 8.01105 0.09752 0.17007 ++ {0.0} {} 0.0 12.3990 0 {} 0 411 {13.HA} 3.97470 0.03219 0.07632 ++ {0.0} {} {13.H} 8.47608 0.04426 0.10482 ++ {0.0} {} 0.0 12.8482 0 {} 0 412 {11.HA} 3.61011 0.05244 0.09303 ++ {0.0} {} {11.H} 8.05236 0.05969 0.17274 ++ {0.0} {} 0.0 14.3625 0 {} 0 413 {11.HA} 3.61017 0.07666 0.10952 ++ {0.0} {} {9.H} 8.16733 0.06464 0.20630 ++ {0.0} {} 0.0 19.2744 0 {} 0 414 {11.HA} 3.60613 0.04188 0.06207 ++ {0.0} {} {13.H} 8.47216 0.08550 0.07947 ++ {0.0} {} 0.0 6.7599 0 {} 0 415 {15.HA} 3.75521 0.03714 0.08177 ++ {0.0} {} {15.H} 8.13302 0.09852 0.16770 ++ {0.0} {} 0.0 17.3563 0 {} 0 416 {5.HB2} 2.82089 0.02600 0.08171 ++ {0.0} {} {5.HD22} 6.76094 0.05888 0.10582 ++ {0.0} {} 0.0 19.5463 0 {} 0 417 {13.HB2} 1.64054 0.03286 0.08240 ++ {0.0} {} {13.H} 8.47719 0.05330 0.08452 ++ {0.0} {} 0.0 4.1600 0 {} 0 418 {11.HG13} 1.03714 0.04938 0.09190 ++ {0.0} {} {11.H} 8.05194 0.06376 0.12579 ++ {0.0} {} 0.0 7.4672 0 {} 0 419 {15.HG13} 1.11993 0.04864 0.08436 ++ {0.0} {} {15.H} 8.11897 0.04357 0.08398 ++ {0.0} {} 0.0 8.2455 0 {} 0 420 {11.HD11} 0.84269 0.05476 0.07823 ++ {0.0} {} {11.H} 8.05412 0.06571 0.09388 ++ {0.0} {} 0.0 25.7475 0 {} 0 421 {11.HG13} 1.02907 0.04174 0.02603 ++ {0.0} {} {13.H} 8.47458 0.03347 0.05247 ++ {0.0} {} 0.0 1.7046 0 {} 0 422 {8.HG} 1.42157 0.03286 0.05376 ++ {0.0} {} {7.H} 8.01109 0.06571 0.06971 ++ {0.0} {} 0.0 2.4217 0 {} 0 423 {4.HE} 7.13473 0.01927 0.02951 ++ {0.0} {} {4.H} 8.16990 0.04830 0.07569 ++ {0.0} {} 0.0 4.9671 0 {} 0 424 {4.H} 8.16555 0.02321 0.03598 ++ {0.0} {} {4.HE} 7.14812 0.03049 0.04439 ++ {0.0} {} 0.0 4.2812 0 {} 0 425 {13.HA} 4.02745 0.03771 0.03438 ++ {0.0} {} {13.HD3} 3.13568 0.04543 0.04075 ++ {0.0} {} 0.0 3.2990 0 {} 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 8012.820 Hz . . . 2339.62 . . 30516 3 2 . . H 1 H . . 8002.124 Hz . . . 2339.62 . . 30516 3 stop_ save_ save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 30516 _Spectral_peak_list.ID 4 _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.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1Hx 13Cy 13cHSQC210.nv 8012.82080078 20833.3320312 500.131988525 125.766998291 1Hx.L 1Hx.P 1Hx.W 1Hx.B 1Hx.E 1Hx.J 1Hx.U 13Cy.L 13Cy.P 13Cy.W 13Cy.B 13Cy.E 13Cy.J 13Cy.U vol int stat comment flag0 0 {6.HA} 4.28208 0.02917 0.00701 ++ {0.0} {} {6.CA} 57.75714 1.20322 0.65925 ++ {0.0} {} 0.0 4.0885 0 {} 0 1 {3.HA} 4.32467 0.01278 0.01153 ++ {0.0} {} {3.CA} 52.97882 0.71840 0.66641 ++ {0.0} {} 0.0 4.4290 0 {} 0 2 {2.HA} 4.48020 0.03027 0.04324 ++ {0.0} {} {2.CA} 56.24186 0.92633 0.98909 ++ {0.0} {} 0.0 5.0947 0 {} 0 3 {18.HA} 4.51880 0.01599 0.02262 ++ {0.0} {} {18.CA} 59.05949 0.79718 0.42628 ++ {0.0} {} 0.0 3.2414 0 {} 0 4 {17.HA} 4.21489 0.01369 0.01956 ++ {0.0} {} {17.CA} 53.15906 0.99572 1.02025 ++ {0.0} {} 0.0 4.8694 0 {} 0 5 {19.HA} 4.20336 0.01046 0.01876 ++ {0.0} {} {19.CA} 55.94436 0.71612 1.51148 ++ {0.0} {} 0.0 4.5819 0 {} 0 6 {4.HA} 4.22612 0.01383 0.01976 ++ {0.0} {} {4.CA} 57.12521 0.47324 0.99033 ++ {0.0} {} 0.0 4.5285 0 {} 0 7 {14.HA} 4.19055 0.02711 0.03872 ++ {0.0} {} {14.CA} 57.77295 1.21620 1.09636 ++ {0.0} {} 0.0 4.3235 0 {} 0 8 {16.HA} 4.05320 0.00733 0.01565 ++ {0.0} {} {16.CA} 54.52984 0.92521 0.89821 ++ {0.0} {} 0.0 4.6148 0 {} 0 9 {10.HA} 4.04470 0.00904 0.01291 ++ {0.0} {} {10.CA} 58.72918 0.94902 2.52646 ++ {0.0} {} 0.0 5.9230 0 {} 0 10 {7.HA} 3.87679 0.01557 0.03324 ++ {0.0} {} {7.CA} 63.71210 0.90484 0.90943 ++ {0.0} {} 0.0 3.0552 0 {} 0 11 {15.HA} 3.76940 0.03852 0.04541 ++ {0.0} {} {15.CA} 64.86143 0.93570 1.14585 ++ {0.0} {} 0.0 3.9201 0 {} 0 12 {9.HA2} 3.69330 0.00679 0.01151 ++ {0.0} {} {9.CA} 47.42560 0.81598 0.52233 ++ {0.0} {} 0.0 -2.2353 0 {} 0 13 {11.HA} 3.62648 0.01200 0.01227 ++ {0.0} {} {11.CA} 65.49001 1.40220 1.49786 ++ {0.0} {} 0.0 3.2211 0 {} 0 14 {2.HB2} 2.05220 0.00735 0.01574 ++ {0.0} {} {2.CB} 32.60115 1.65740 1.62975 ++ {0.0} {} 0.0 -5.7935 0 {} 0 15 {13.HB2} 1.87434 0.01506 0.02151 ++ {0.0} {} {13.CB} 29.51659 1.12353 1.84860 ++ {0.0} {} 0.0 -4.1154 0 {} 0 16 {1.HB2} 2.06878 0.01506 0.02151 ++ {0.0} {} {1.CB} 32.38850 1.84421 1.57034 ++ {0.0} {} 0.0 -5.0379 0 {} 0 17 {5.HB2} 2.83261 0.01369 0.01956 ++ {0.0} {} {5.CB} 38.80949 0.88868 0.49262 ++ {0.0} {} 0.0 -4.1066 0 {} 0 18 {16.HB1} 1.47695 0.01506 0.02151 ++ {0.0} {} {16.CB} 18.39786 0.74281 0.82886 ++ {0.0} {} 0.0 6.7147 0 {} 0 19 {4.HB2} 1.89352 0.02108 0.03012 ++ {0.0} {} {4.CB} 29.81116 0.97412 0.55200 ++ {0.0} {} 0.0 -4.1420 0 {} 0 20 {6.HB3} 1.96076 0.00740 0.01079 ++ {0.0} {} {6.CB} 31.62651 1.10972 0.52738 ++ {0.0} {} 0.0 -3.1149 0 {} 0 21 {6.HB2} 1.98605 0.01193 0.01964 ++ {0.0} {} {6.CB} 31.66957 0.98682 0.70286 ++ {0.0} {} 0.0 -3.6882 0 {} 0 22 {11.HB} 2.08540 0.00738 0.00724 ++ {0.0} {} {11.CB} 37.94879 0.74442 0.37988 ++ {0.0} {} 0.0 2.5506 0 {} 0 23 {15.HB} 1.99187 0.02698 0.03854 ++ {0.0} {} {15.CB} 38.00720 0.90332 0.98636 ++ {0.0} {} 0.0 4.1842 0 {} 0 24 {7.HB} 1.98426 0.02108 0.03012 ++ {0.0} {} {7.CB} 37.79746 0.95249 0.57381 ++ {0.0} {} 0.0 2.7187 0 {} 0 25 {12.HB2} 1.87625 0.00718 0.00348 ++ {0.0} {} {12.CB} 41.05453 0.91662 0.44390 ++ {0.0} {} 0.0 -2.5068 0 {} 0 26 {18.HB2} 3.25633 0.01254 0.01071 ++ {0.0} {} {18.CB} 39.89565 1.44719 1.20812 ++ {0.0} {} 0.0 -2.6204 0 {} 0 27 {18.HB3} 3.16328 0.00947 0.01878 ++ {0.0} {} {18.CB} 39.87505 0.85654 0.77535 ++ {0.0} {} 0.0 -2.7765 0 {} 0 28 {19.HB2} 1.89418 0.01506 0.02151 ++ {0.0} {} {19.CB} 32.73870 1.46887 2.01175 ++ {0.0} {} 0.0 -4.0765 0 {} 0 29 {14.HB2} 2.03402 0.00735 0.02151 ++ {0.0} {} {14.CB} 32.76436 1.65740 2.18865 ++ {0.0} {} 0.0 -5.7935 0 {} 0 30 {10.HB2} 2.01531 0.01506 0.02151 ++ {0.0} {} {10.CB} 31.91634 1.53867 1.75747 ++ {0.0} {} 0.0 -3.6535 0 {} 0 31 {17.HB1} 1.37611 0.01400 0.02000 ++ {0.0} {} {17.CB} 18.81165 0.70683 0.85436 ++ {0.0} {} 0.0 3.8415 0 {} 0 32 {1.HD2} 3.43201 0.03550 0.06187 ++ {0.0} {} {1.CD} 49.37411 0.90439 1.78493 ++ {0.0} {} 0.0 -11.1555 0 {} 0 33 {19.HE2} 2.98423 0.07624 0.14924 ++ {0.0} {} {19.CE} 42.19038 0.94625 2.25781 ++ {0.0} {} 0.0 -29.9306 0 {} 0 34 {} 1.58669 0.00952 0.02171 ++ {0.0} {} {} 30.88554 0.69927 1.31250 ++ {0.0} {} 0.0 25.8738 0 {} 0 35 {} 1.28002 0.01054 0.02550 ++ {0.0} {} {} 27.30235 0.88988 1.99587 ++ {0.0} {} 0.0 27.0307 0 {} 0 36 {} 1.20486 0.01684 0.02821 ++ {0.0} {} {} 24.22212 0.79144 1.77678 ++ {0.0} {} 0.0 20.0045 0 {} 0 37 {} 1.20246 0.01941 0.04735 ++ {0.0} {} {} 31.39785 0.80545 2.40195 ++ {0.0} {} 0.0 100.2508 0 {} 0 38 {4.HD2} 3.21413 0.00821 0.01173 ++ {0.0} {} {4.CD} 43.46273 0.86515 1.55717 ++ {0.0} {} 0.0 -10.5695 0 {} 0 39 {} 2.19886 0.00501 0.00777 ++ {0.0} {} {} 32.88772 0.61081 0.94733 ++ {0.0} {} 0.0 8.4613 0 {} 0 40 {2.HG2} 2.57164 0.01369 0.01956 ++ {0.0} {} {2.CG} 32.04166 0.89020 2.10507 ++ {0.0} {} 0.0 -8.8955 0 {} 0 41 {5.HA} 4.60657 0.00465 0.01836 ++ {0.0} {} {5.CA} 54.60294 0.48084 0.46179 ++ {0.0} {} 0.0 4.7687 0 {} 0 42 {3.HB1} 1.40721 0.01369 0.01956 ++ {0.0} {} {3.CB} 18.94403 0.87141 1.07404 ++ {0.0} {} 0.0 9.6696 0 {} 0 43 {8.HB2} 1.77395 0.00869 0.00953 ++ {0.0} {} {8.CB} 41.47488 0.83246 0.89655 ++ {0.0} {} 0.0 -3.2932 0 {} 0 44 {8.HA} 3.98694 0.00821 0.01173 ++ {0.0} {} {8.CA} 58.52660 1.47409 1.37588 ++ {0.0} {} 0.0 4.3780 0 {} 0 45 {12.HA} 4.01653 0.00821 0.01173 ++ {0.0} {} {12.CA} 58.46748 1.89804 2.71149 ++ {0.0} {} 0.0 5.9230 0 {} 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 C . . 20831.980 Hz . . . 9379.65 . . 30516 4 2 . . H 1 H . . 8012.820 Hz . . . 2339.62 . . 30516 4 stop_ save_