data_30482 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30482 _Entry.Title ; Three-Dimensional Structures for mastoparano-L ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-06-21 _Entry.Accession_date 2018-06-21 _Entry.Last_release_date 2018-07-20 _Entry.Original_release_date 2018-07-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30482 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 E. Alves E. S.F. . . 30482 2 L. Rodriguez L. V. . . 30482 3 L. Liao L. M. . . 30482 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PAM. . 30482 TOXIN . 30482 'Three-dimensional structure; SDS micelles' . 30482 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30482 spectral_peak_list 4 30482 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 20 30482 '15N chemical shifts' 15 30482 '1H chemical shifts' 118 30482 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 . . 2019-06-21 . original BMRB . 30482 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6DUL . 30482 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30482 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Three-Dimensional Structures for mastoparano-L ; _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 E. Alves E. S.F. . . 30482 1 2 L. Rodriguez L. V. . . 30482 1 3 L. Liao L. M. . . 30482 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30482 _Assembly.ID 1 _Assembly.Name ILE-ASN-LEU-LYS-ALA-LEU-ALA-ALA-LEU-ALA-LYS-LYS-ILE-LEU _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 . . . . . . 30482 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30482 _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 ; INLKALAALAKKILX ; _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 15 _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 1480.923 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'This peptide is a potent stimulator of exocytosis of various mammalian cells.' _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 . ILE . 30482 1 2 . ASN . 30482 1 3 . LEU . 30482 1 4 . LYS . 30482 1 5 . ALA . 30482 1 6 . LEU . 30482 1 7 . ALA . 30482 1 8 . ALA . 30482 1 9 . LEU . 30482 1 10 . ALA . 30482 1 11 . LYS . 30482 1 12 . LYS . 30482 1 13 . ILE . 30482 1 14 . LEU . 30482 1 15 . NH2 . 30482 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 . ILE 1 1 30482 1 . ASN 2 2 30482 1 . LEU 3 3 30482 1 . LYS 4 4 30482 1 . ALA 5 5 30482 1 . LEU 6 6 30482 1 . ALA 7 7 30482 1 . ALA 8 8 30482 1 . LEU 9 9 30482 1 . ALA 10 10 30482 1 . LYS 11 11 30482 1 . LYS 12 12 30482 1 . ILE 13 13 30482 1 . LEU 14 14 30482 1 . NH2 15 15 30482 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 30482 _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 . 7452 organism . 'Vespula lewisii' 'Vespula lewisii' . . Eukaryota Metazoa Vespula lewisii . . . . . . . . . . . . . 30482 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 30482 _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' . . . . . . . . . . . . . . . . 30482 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 30482 _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 30482 NH2 N SMILES ACDLabs 10.04 30482 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30482 NH2 [NH2] SMILES CACTVS 3.341 30482 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30482 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30482 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30482 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 30482 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30482 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 . 30482 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30482 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30482 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 . 30482 NH2 2 . SING N HN2 no N 2 . 30482 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30482 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM mastoparano-L, 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 mastoparano-L 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 30482 1 2 SDS-d25 '[U-98% 2H]' . . . . . . 100 . . mM . . . . 30482 1 3 TMSP-d4 '[U-98% 2H]' . . . . . . 5 . . '% v/v' . . . . 30482 1 4 H2O 'natural abundance' . . . . . . 90 . . '% v/v' . . . . 30482 1 5 D2O '[U-99% 2H]' . . . . . . 10 . . '% v/v' . . . . 30482 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 30482 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4 . pH 30482 1 pressure 1 . atm 30482 1 temperature 298 . K 30482 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30482 _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' . . 30482 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30482 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30482 _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' . . 30482 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30482 2 'structure calculation' 30482 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30482 _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' . . 30482 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30482 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30482 _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' . . 30482 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 30482 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 30482 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30482 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 500 . . . 30482 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 30482 _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 . . . . . . . . . . . . . . . . 30482 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30482 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30482 1 4 '2D 1H-13C HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30482 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 30482 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbons' . . . . Hz 0 internal direct 1.0 . . . . . 30482 1 H 1 TMS protons . . . . Hz 0 internal direct 1.0 . . . . . 30482 1 N 15 formamide nitrogen . . . . Hz 112.5 external indirect 1.0 . . . . . 30482 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 30482 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30482 1 2 '2D 1H-1H NOESY' . . . 30482 1 3 '2D 1H-13C HSQC' . . . 30482 1 4 '2D 1H-13C HMQC' . . . 30482 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 ILE H H 1 7.9660 . . 1 . . . . A 1 ILE H1 . 30482 1 2 . 1 1 1 1 ILE HA H 1 4.7710 . . 1 . . . . A 1 ILE HA . 30482 1 3 . 1 1 1 1 ILE HB H 1 1.8770 . . 1 . . . . A 1 ILE HB . 30482 1 4 . 1 1 1 1 ILE HG12 H 1 1.4560 . . 1 . . . . A 1 ILE HG12 . 30482 1 5 . 1 1 1 1 ILE N N 15 118.7500 . . 1 . . . . A 1 ILE N . 30482 1 6 . 1 1 2 2 ASN H H 1 8.3590 . . 1 . . . . A 2 ASN H . 30482 1 7 . 1 1 2 2 ASN HA H 1 4.9560 . . 1 . . . . A 2 ASN HA . 30482 1 8 . 1 1 2 2 ASN HB2 H 1 3.1090 . . 1 . . . . A 2 ASN HB2 . 30482 1 9 . 1 1 2 2 ASN HB3 H 1 2.8010 . . 1 . . . . A 2 ASN HB3 . 30482 1 10 . 1 1 2 2 ASN HD21 H 1 7.5200 . . 1 . . . . A 2 ASN HD21 . 30482 1 11 . 1 1 2 2 ASN HD22 H 1 6.9290 . . 1 . . . . A 2 ASN HD22 . 30482 1 12 . 1 1 2 2 ASN CA C 13 51.8950 . . 1 . . . . A 2 ASN CA . 30482 1 13 . 1 1 2 2 ASN CB C 13 38.5090 . . 1 . . . . A 2 ASN CB . 30482 1 14 . 1 1 2 2 ASN N N 15 123.7750 . . 1 . . . . A 2 ASN N . 30482 1 15 . 1 1 2 2 ASN ND2 N 15 112.3360 . . 1 . . . . A 2 ASN ND2 . 30482 1 16 . 1 1 3 3 LEU H H 1 8.4950 . . 1 . . . . A 3 LEU H . 30482 1 17 . 1 1 3 3 LEU HA H 1 4.0170 . . 1 . . . . A 3 LEU HA . 30482 1 18 . 1 1 3 3 LEU HB2 H 1 1.8800 . . 1 . . . . A 3 LEU HB2 . 30482 1 19 . 1 1 3 3 LEU HB3 H 1 1.7950 . . 1 . . . . A 3 LEU HB3 . 30482 1 20 . 1 1 3 3 LEU HG H 1 1.5460 . . 1 . . . . A 3 LEU HG . 30482 1 21 . 1 1 3 3 LEU HD11 H 1 0.9820 . . 1 . . . . A 3 LEU HD11 . 30482 1 22 . 1 1 3 3 LEU HD12 H 1 0.9820 . . 1 . . . . A 3 LEU HD12 . 30482 1 23 . 1 1 3 3 LEU HD13 H 1 0.9820 . . 1 . . . . A 3 LEU HD13 . 30482 1 24 . 1 1 3 3 LEU HD21 H 1 0.8610 . . 1 . . . . A 3 LEU HD21 . 30482 1 25 . 1 1 3 3 LEU HD22 H 1 0.8610 . . 1 . . . . A 3 LEU HD22 . 30482 1 26 . 1 1 3 3 LEU HD23 H 1 0.8610 . . 1 . . . . A 3 LEU HD23 . 30482 1 27 . 1 1 3 3 LEU CA C 13 58.0450 . . 1 . . . . A 3 LEU CA . 30482 1 28 . 1 1 3 3 LEU CB C 13 41.9620 . . 1 . . . . A 3 LEU CB . 30482 1 29 . 1 1 3 3 LEU N N 15 124.4140 . . 1 . . . . A 3 LEU N . 30482 1 30 . 1 1 4 4 LYS H H 1 8.1230 . . 1 . . . . A 4 LYS H . 30482 1 31 . 1 1 4 4 LYS HA H 1 3.9490 . . 1 . . . . A 4 LYS HA . 30482 1 32 . 1 1 4 4 LYS HB2 H 1 1.8690 . . 1 . . . . A 4 LYS HB2 . 30482 1 33 . 1 1 4 4 LYS HB3 H 1 1.7530 . . 1 . . . . A 4 LYS HB3 . 30482 1 34 . 1 1 4 4 LYS HG3 H 1 1.6120 . . 1 . . . . A 4 LYS HG3 . 30482 1 35 . 1 1 4 4 LYS HD2 H 1 1.4120 . . 1 . . . . A 4 LYS HD2 . 30482 1 36 . 1 1 4 4 LYS HD3 H 1 1.4500 . . 1 . . . . A 4 LYS HD3 . 30482 1 37 . 1 1 4 4 LYS HE2 H 1 3.0040 . . 2 . . . . A 4 LYS HE2 . 30482 1 38 . 1 1 4 4 LYS HE3 H 1 3.0120 . . 1 . . . . A 4 LYS HE3 . 30482 1 39 . 1 1 4 4 LYS HZ1 H 1 7.4120 . . 1 . . . . A 4 LYS HZ1 . 30482 1 40 . 1 1 4 4 LYS HZ2 H 1 7.4120 . . 1 . . . . A 4 LYS HZ2 . 30482 1 41 . 1 1 4 4 LYS HZ3 H 1 7.4120 . . 1 . . . . A 4 LYS HZ3 . 30482 1 42 . 1 1 4 4 LYS CA C 13 59.9500 . . 1 . . . . A 4 LYS CA . 30482 1 43 . 1 1 4 4 LYS N N 15 118.0190 . . 1 . . . . A 4 LYS N . 30482 1 44 . 1 1 5 5 ALA H H 1 7.6970 . . 1 . . . . A 5 ALA H . 30482 1 45 . 1 1 5 5 ALA HA H 1 4.1540 . . 1 . . . . A 5 ALA HA . 30482 1 46 . 1 1 5 5 ALA HB1 H 1 1.4580 . . 1 . . . . A 5 ALA HB1 . 30482 1 47 . 1 1 5 5 ALA HB2 H 1 1.4580 . . 1 . . . . A 5 ALA HB2 . 30482 1 48 . 1 1 5 5 ALA HB3 H 1 1.4580 . . 1 . . . . A 5 ALA HB3 . 30482 1 49 . 1 1 5 5 ALA CA C 13 54.6700 . . 1 . . . . A 5 ALA CA . 30482 1 50 . 1 1 5 5 ALA N N 15 122.2700 . . 1 . . . . A 5 ALA N . 30482 1 51 . 1 1 6 6 LEU H H 1 7.7230 . . 1 . . . . A 6 LEU H . 30482 1 52 . 1 1 6 6 LEU HA H 1 4.0920 . . 1 . . . . A 6 LEU HA . 30482 1 53 . 1 1 6 6 LEU HB2 H 1 1.8210 . . 1 . . . . A 6 LEU HB2 . 30482 1 54 . 1 1 6 6 LEU HB3 H 1 1.8210 . . 1 . . . . A 6 LEU HB3 . 30482 1 55 . 1 1 6 6 LEU HG H 1 1.6600 . . 1 . . . . A 6 LEU HG . 30482 1 56 . 1 1 6 6 LEU HD11 H 1 0.8960 . . 1 . . . . A 6 LEU HD11 . 30482 1 57 . 1 1 6 6 LEU HD12 H 1 0.8960 . . 1 . . . . A 6 LEU HD12 . 30482 1 58 . 1 1 6 6 LEU HD13 H 1 0.8960 . . 1 . . . . A 6 LEU HD13 . 30482 1 59 . 1 1 6 6 LEU CA C 13 57.8260 . . 1 . . . . A 6 LEU CA . 30482 1 60 . 1 1 6 6 LEU N N 15 119.5740 . . 1 . . . . A 6 LEU N . 30482 1 61 . 1 1 7 7 ALA H H 1 8.2910 . . 1 . . . . A 7 ALA H . 30482 1 62 . 1 1 7 7 ALA HA H 1 3.9400 . . 1 . . . . A 7 ALA HA . 30482 1 63 . 1 1 7 7 ALA HB1 H 1 1.4900 . . 1 . . . . A 7 ALA HB1 . 30482 1 64 . 1 1 7 7 ALA HB2 H 1 1.4900 . . 1 . . . . A 7 ALA HB2 . 30482 1 65 . 1 1 7 7 ALA HB3 H 1 1.4900 . . 1 . . . . A 7 ALA HB3 . 30482 1 66 . 1 1 7 7 ALA CA C 13 55.3500 . . 1 . . . . A 7 ALA CA . 30482 1 67 . 1 1 7 7 ALA N N 15 120.9460 . . 1 . . . . A 7 ALA N . 30482 1 68 . 1 1 8 8 ALA H H 1 7.7080 . . 1 . . . . A 8 ALA H . 30482 1 69 . 1 1 8 8 ALA HA H 1 4.0330 . . 1 . . . . A 8 ALA HA . 30482 1 70 . 1 1 8 8 ALA HB1 H 1 1.4790 . . 1 . . . . A 8 ALA HB1 . 30482 1 71 . 1 1 8 8 ALA HB2 H 1 1.4790 . . 1 . . . . A 8 ALA HB2 . 30482 1 72 . 1 1 8 8 ALA HB3 H 1 1.4790 . . 1 . . . . A 8 ALA HB3 . 30482 1 73 . 1 1 8 8 ALA CA C 13 55.1470 . . 1 . . . . A 8 ALA CA . 30482 1 74 . 1 1 8 8 ALA N N 15 118.7100 . . 1 . . . . A 8 ALA N . 30482 1 75 . 1 1 9 9 LEU H H 1 7.7120 . . 1 . . . . A 9 LEU H . 30482 1 76 . 1 1 9 9 LEU HA H 1 4.1010 . . 1 . . . . A 9 LEU HA . 30482 1 77 . 1 1 9 9 LEU HB2 H 1 1.8380 . . 1 . . . . A 9 LEU HB2 . 30482 1 78 . 1 1 9 9 LEU HB3 H 1 1.7590 . . 1 . . . . A 9 LEU HB3 . 30482 1 79 . 1 1 9 9 LEU HG H 1 1.6600 . . 1 . . . . A 9 LEU HG . 30482 1 80 . 1 1 9 9 LEU HD11 H 1 0.9220 . . 1 . . . . A 9 LEU HD11 . 30482 1 81 . 1 1 9 9 LEU HD12 H 1 0.9220 . . 1 . . . . A 9 LEU HD12 . 30482 1 82 . 1 1 9 9 LEU HD13 H 1 0.9220 . . 1 . . . . A 9 LEU HD13 . 30482 1 83 . 1 1 9 9 LEU HD21 H 1 0.8780 . . 1 . . . . A 9 LEU HD21 . 30482 1 84 . 1 1 9 9 LEU HD22 H 1 0.8780 . . 1 . . . . A 9 LEU HD22 . 30482 1 85 . 1 1 9 9 LEU HD23 H 1 0.8780 . . 1 . . . . A 9 LEU HD23 . 30482 1 86 . 1 1 9 9 LEU CA C 13 57.8620 . . 1 . . . . A 9 LEU CA . 30482 1 87 . 1 1 9 9 LEU N N 15 119.0330 . . 1 . . . . A 9 LEU N . 30482 1 88 . 1 1 10 10 ALA H H 1 8.3460 . . 1 . . . . A 10 ALA H . 30482 1 89 . 1 1 10 10 ALA HA H 1 3.9000 . . 1 . . . . A 10 ALA HA . 30482 1 90 . 1 1 10 10 ALA HB1 H 1 1.4530 . . 1 . . . . A 10 ALA HB1 . 30482 1 91 . 1 1 10 10 ALA HB2 H 1 1.4530 . . 1 . . . . A 10 ALA HB2 . 30482 1 92 . 1 1 10 10 ALA HB3 H 1 1.4530 . . 1 . . . . A 10 ALA HB3 . 30482 1 93 . 1 1 10 10 ALA CA C 13 55.3920 . . 1 . . . . A 10 ALA CA . 30482 1 94 . 1 1 10 10 ALA N N 15 120.7140 . . 1 . . . . A 10 ALA N . 30482 1 95 . 1 1 11 11 LYS H H 1 7.9480 . . 1 . . . . A 11 LYS H . 30482 1 96 . 1 1 11 11 LYS HA H 1 3.9140 . . 1 . . . . A 11 LYS HA . 30482 1 97 . 1 1 11 11 LYS HB2 H 1 1.9140 . . 1 . . . . A 11 LYS HB2 . 30482 1 98 . 1 1 11 11 LYS HB3 H 1 1.8280 . . 1 . . . . A 11 LYS HB3 . 30482 1 99 . 1 1 11 11 LYS HG2 H 1 1.6640 . . 1 . . . . A 11 LYS HG2 . 30482 1 100 . 1 1 11 11 LYS HG3 H 1 1.6570 . . 1 . . . . A 11 LYS HG3 . 30482 1 101 . 1 1 11 11 LYS HE2 H 1 2.9480 . . 1 . . . . A 11 LYS HE2 . 30482 1 102 . 1 1 11 11 LYS HE3 H 1 2.9320 . . 1 . . . . A 11 LYS HE3 . 30482 1 103 . 1 1 11 11 LYS HZ1 H 1 7.4340 . . 1 . . . . A 11 LYS HZ1 . 30482 1 104 . 1 1 11 11 LYS HZ2 H 1 7.4340 . . 1 . . . . A 11 LYS HZ2 . 30482 1 105 . 1 1 11 11 LYS HZ3 H 1 7.4340 . . 1 . . . . A 11 LYS HZ3 . 30482 1 106 . 1 1 11 11 LYS CA C 13 59.2100 . . 1 . . . . A 11 LYS CA . 30482 1 107 . 1 1 11 11 LYS CB C 13 32.2450 . . 1 . . . . A 11 LYS CB . 30482 1 108 . 1 1 11 11 LYS CG C 13 25.8300 . . 1 . . . . A 11 LYS CG . 30482 1 109 . 1 1 11 11 LYS N N 15 114.3400 . . 1 . . . . A 11 LYS N . 30482 1 110 . 1 1 12 12 LYS H H 1 7.5370 . . 1 . . . . A 12 LYS H . 30482 1 111 . 1 1 12 12 LYS HA H 1 4.1460 . . 1 . . . . A 12 LYS HA . 30482 1 112 . 1 1 12 12 LYS HB2 H 1 2.0160 . . 1 . . . . A 12 LYS HB2 . 30482 1 113 . 1 1 12 12 LYS HB3 H 1 1.6880 . . 1 . . . . A 12 LYS HB3 . 30482 1 114 . 1 1 12 12 LYS HG2 H 1 1.6420 . . 2 . . . . A 12 LYS HG2 . 30482 1 115 . 1 1 12 12 LYS HG3 H 1 1.6420 . . 2 . . . . A 12 LYS HG3 . 30482 1 116 . 1 1 12 12 LYS HD2 H 1 1.4560 . . 1 . . . . A 12 LYS HD2 . 30482 1 117 . 1 1 12 12 LYS HD3 H 1 1.4640 . . 1 . . . . A 12 LYS HD3 . 30482 1 118 . 1 1 12 12 LYS HE2 H 1 2.9910 . . 1 . . . . A 12 LYS HE2 . 30482 1 119 . 1 1 12 12 LYS HE3 H 1 2.9730 . . 1 . . . . A 12 LYS HE3 . 30482 1 120 . 1 1 12 12 LYS HZ1 H 1 7.4660 . . 1 . . . . A 12 LYS HZ1 . 30482 1 121 . 1 1 12 12 LYS HZ2 H 1 7.4660 . . 1 . . . . A 12 LYS HZ2 . 30482 1 122 . 1 1 12 12 LYS HZ3 H 1 7.4660 . . 1 . . . . A 12 LYS HZ3 . 30482 1 123 . 1 1 12 12 LYS CA C 13 58.3400 . . 1 . . . . A 12 LYS CA . 30482 1 124 . 1 1 12 12 LYS CB C 13 32.9420 . . 1 . . . . A 12 LYS CB . 30482 1 125 . 1 1 12 12 LYS N N 15 117.1550 . . 1 . . . . A 12 LYS N . 30482 1 126 . 1 1 13 13 ILE H H 1 7.6370 . . 1 . . . . A 13 ILE H . 30482 1 127 . 1 1 13 13 ILE HA H 1 4.1590 . . 1 . . . . A 13 ILE HA . 30482 1 128 . 1 1 13 13 ILE HB H 1 1.9070 . . 1 . . . . A 13 ILE HB . 30482 1 129 . 1 1 13 13 ILE HG12 H 1 1.3340 . . 1 . . . . A 13 ILE HG12 . 30482 1 130 . 1 1 13 13 ILE HG13 H 1 1.5600 . . 1 . . . . A 13 ILE HG13 . 30482 1 131 . 1 1 13 13 ILE HG21 H 1 0.9330 . . 1 . . . . A 13 ILE HG21 . 30482 1 132 . 1 1 13 13 ILE HG22 H 1 0.9330 . . 1 . . . . A 13 ILE HG22 . 30482 1 133 . 1 1 13 13 ILE HG23 H 1 0.9330 . . 1 . . . . A 13 ILE HG23 . 30482 1 134 . 1 1 13 13 ILE HD11 H 1 0.8580 . . 1 . . . . A 13 ILE HD11 . 30482 1 135 . 1 1 13 13 ILE HD12 H 1 0.8580 . . 1 . . . . A 13 ILE HD12 . 30482 1 136 . 1 1 13 13 ILE HD13 H 1 0.8580 . . 1 . . . . A 13 ILE HD13 . 30482 1 137 . 1 1 13 13 ILE CA C 13 62.3730 . . 1 . . . . A 13 ILE CA . 30482 1 138 . 1 1 13 13 ILE N N 15 115.3200 . . 1 . . . . A 13 ILE N . 30482 1 139 . 1 1 14 14 LEU HA H 1 4.3990 . . 1 . . . . A 14 LEU HA . 30482 1 140 . 1 1 14 14 LEU HB2 H 1 1.8010 . . 1 . . . . A 14 LEU HB2 . 30482 1 141 . 1 1 14 14 LEU HB3 H 1 1.6060 . . 1 . . . . A 14 LEU HB3 . 30482 1 142 . 1 1 14 14 LEU HG H 1 1.8010 . . 1 . . . . A 14 LEU HG . 30482 1 143 . 1 1 14 14 LEU HD11 H 1 0.8950 . . 1 . . . . A 14 LEU HD11 . 30482 1 144 . 1 1 14 14 LEU HD12 H 1 0.8950 . . 1 . . . . A 14 LEU HD12 . 30482 1 145 . 1 1 14 14 LEU HD13 H 1 0.8950 . . 1 . . . . A 14 LEU HD13 . 30482 1 146 . 1 1 14 14 LEU HD21 H 1 0.8820 . . 1 . . . . A 14 LEU HD21 . 30482 1 147 . 1 1 14 14 LEU HD22 H 1 0.8820 . . 1 . . . . A 14 LEU HD22 . 30482 1 148 . 1 1 14 14 LEU HD23 H 1 0.8820 . . 1 . . . . A 14 LEU HD23 . 30482 1 149 . 1 1 14 14 LEU CA C 13 53.9500 . . 1 . . . . A 14 LEU CA . 30482 1 150 . 1 1 14 14 LEU CB C 13 41.9880 . . 1 . . . . A 14 LEU CB . 30482 1 151 . 1 1 14 14 LEU CG C 13 27.2880 . . 1 . . . . A 14 LEU CG . 30482 1 152 . 1 1 14 14 LEU N N 15 119.6370 . . 1 . . . . A 14 LEU N . 30482 1 153 . 1 1 15 15 NH2 HN1 H 1 7.8200 . . 1 . . . . A 15 NH2 HN1 . 30482 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 30482 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1Hx 1Hy tocsy600.nv 8012.82080078 8012.82080078 500.131988525 500.131988525 1Hx.L 1Hx.P 1Hx.W 1Hx.B 1Hx.E 1Hx.J 1Hx.U 1Hy.L 1Hy.P 1Hy.W 1Hy.B 1Hy.E 1Hy.J 1Hy.U vol int stat comment flag0 0 {10.HN} 8.35131 0.03281 0.05139 ++ {0.0} {} {10.HA} 3.88603 0.03780 0.05866 ++ {0.0} {} 0.0 12.9856 0 {} 0 1 {7.HN} 8.29029 0.02721 0.04282 ++ {0.0} {} {7.HA} 3.92546 0.03274 0.05315 ++ {0.0} {} 0.0 15.4592 0 {} 0 2 {5.HN} 7.69051 0.03346 0.10540 ++ {0.0} {} {5.HA} 4.16018 0.06479 0.14695 ++ {0.0} {} 0.0 64.7938 0 {} 0 3 {8.HN} 7.69654 0.03346 0.10540 ++ {0.0} {} {8.HA} 4.05528 0.06479 0.14695 ++ {0.0} {} 0.0 64.7938 0 {} 0 4 {2.HN} 8.33263 0.03547 0.07538 ++ {0.0} {} {2.HA} 4.94703 0.05205 0.13253 ++ {0.0} {} 0.0 55.3033 0 {} 0 5 {4.HN} 8.12602 0.02821 0.07392 ++ {0.0} {} {4.HA} 3.94521 0.05203 0.11447 ++ {0.0} {} 0.0 42.7699 0 {} 0 6 {11.HN} 7.94965 0.03167 0.08918 ++ {0.0} {} {11.HA} 3.91628 0.05149 0.12434 ++ {0.0} {} 0.0 29.0105 0 {} 0 7 {9.HN} 7.71966 0.03690 0.09036 ++ {0.0} {} {9.HA} 4.10856 0.04468 0.12593 ++ {0.0} {} 0.0 60.2558 0 {} 0 8 {11.HE3} 2.93608 0.06658 0.09511 ++ {0.0} {} {11.HA} 3.91390 0.06525 0.10552 ++ {0.0} {} 0.0 11.5902 0 {} 0 9 {4.HE2} 3.00349 0.05669 0.08889 ++ {0.0} {} {4.HA} 3.94399 0.06931 0.11647 ++ {0.0} {} 0.0 15.2149 0 {} 0 10 {12.HE3} 2.97286 0.04855 0.07260 ++ {0.0} {} {12.HA} 4.14948 0.04878 0.09662 ++ {0.0} {} 0.0 12.8917 0 {} 0 11 {2.HB2} 3.10010 0.06867 0.10119 ++ {0.0} {} {2.HA} 4.95010 0.05340 0.11169 ++ {0.0} {} 0.0 17.1272 0 {} 0 12 {2.HB3} 2.81327 0.03202 0.04733 ++ {0.0} {} {2.HA} 4.94877 0.05984 0.11187 ++ {0.0} {} 0.0 12.9502 0 {} 0 13 {5.HB1} 1.45847 0.03071 0.07112 ++ {0.0} {} {5.HA} 4.16039 0.04818 0.12058 ++ {0.0} {} 0.0 244.5630 0 {} 0 14 {8.HB1} 1.48966 0.03063 0.06793 ++ {0.0} {} {8.HA} 4.03122 0.04106 0.12661 ++ {0.0} {} 0.0 274.3890 0 {} 0 15 {7.HB1} 1.49388 0.03118 0.06851 ++ {0.0} {} {7.HA} 3.93456 0.03993 0.10326 ++ {0.0} {} 0.0 253.5390 0 {} 0 16 {10.HB1} 1.44937 0.02774 0.09657 ++ {0.0} {} {10.HA} 3.88852 0.04450 0.13510 ++ {0.0} {} 0.0 255.1450 0 {} 0 17 {3.HN} 8.52165 0.02982 0.07040 ++ {0.0} {} {3.HA} 4.01228 0.04436 0.10979 ++ {0.0} {} 0.0 25.9966 0 {} 0 18 {13.HN} 7.63685 0.05550 0.09106 ++ {0.0} {} {13.HA} 4.16070 0.06284 0.11237 ++ {0.0} {} 0.0 5.5819 0 {} 0 19 {14.HN} 7.82080 0.03620 0.09764 ++ {0.0} {} {14.HA} 4.39187 0.04681 0.13697 ++ {0.0} {} 0.0 47.0060 0 {} 0 20 {Lys?} 7.45210 0.05550 0.09106 ++ {0.0} {} {} 3.91551 0.06284 0.11237 ++ {0.0} {} 0.0 5.5819 -1 {} 0 21 {12.HN} 7.54827 0.03690 0.09036 ++ {0.0} {} {12.HA} 4.14874 0.04468 0.12771 ++ {0.0} {} 0.0 60.2558 0 {} 0 22 {} 7.53939 0.03058 0.11617 ++ {0.0} {} {} 4.61636 0.03791 0.12315 ++ {0.0} {} 0.0 53.0357 -1 {} 0 23 {} 8.32626 0.03346 0.14470 ++ {0.0} {} {} 4.01315 0.06479 0.21032 ++ {0.0} {} 0.0 64.7938 -1 {} 0 24 {2.H} 8.33298 0.03545 0.06058 ++ {0.0} {} {2.HB2} 3.10436 0.07215 0.12785 ++ {0.0} {} 0.0 25.4495 0 {} 0 25 {2.H} 8.33307 0.03460 0.05659 ++ {0.0} {} {2.HB3} 2.79990 0.05464 0.11830 ++ {0.0} {} 0.0 18.5087 0 {} 0 26 {10.H} 8.35145 0.03226 0.06309 ++ {0.0} {} {10.HB1} 1.44568 0.05545 0.10470 ++ {0.0} {} 0.0 19.9159 0 {} 0 27 {3.HN} 8.52427 0.02855 0.04433 ++ {0.0} {} {3.HB3} 1.79569 0.05631 0.10624 ++ {0.0} {} 0.0 6.9542 0 {} 0 28 {3.HN} 8.52172 0.02855 0.04433 ++ {0.0} {} {3.HB2} 1.87477 0.05631 0.10624 ++ {0.0} {} 0.0 6.9542 0 {} 0 29 {3.HN} 8.52271 0.02682 0.02687 ++ {0.0} {} {3.HG} 1.54408 0.07241 0.07256 ++ {0.0} {} 0.0 2.9859 0 {} 0 30 {3.HD11} 0.98528 0.04587 0.05662 ++ {0.0} {} {3.HA} 4.01074 0.05610 0.08963 ++ {0.0} {} 0.0 16.7810 0 {} 0 31 {3.HD21} 0.87155 0.02761 0.03878 ++ {0.0} {} {3.HA} 4.01729 0.02548 0.08951 ++ {0.0} {} 0.0 24.2943 0 {} 0 32 {7.H} 8.28951 0.02771 0.06991 ++ {0.0} {} {7.HB1} 1.49381 0.03962 0.10708 ++ {0.0} {} 0.0 27.7219 0 {} 0 33 {8.H} 7.69249 0.02867 0.07268 ++ {0.0} {} {8.HB1} 1.46459 0.04610 0.12876 ++ {0.0} {} 0.0 71.5029 0 {} 0 34 {11.HN} 7.95117 0.02861 0.04302 ++ {0.0} {} {11.HB2} 1.92351 0.07228 0.10326 ++ {0.0} {} 0.0 4.7084 0 {} 0 35 {11.HN} 7.94862 0.02861 0.04302 ++ {0.0} {} {11.HB3} 1.83834 0.07228 0.10326 ++ {0.0} {} 0.0 4.7084 0 {} 0 36 {11.H} 7.95147 0.02656 0.03153 ++ {0.0} {} {11.HG3} 1.66436 0.07985 0.09804 ++ {0.0} {} 0.0 3.3935 0 {} 0 37 {14.H} 7.81797 0.03577 0.08461 ++ {0.0} {} {14.HB2} 1.78903 0.06476 0.13709 ++ {0.0} {} 0.0 31.1663 0 {} 0 38 {14.H} 7.81793 0.03553 0.07456 ++ {0.0} {} {14.HB3} 1.60971 0.07649 0.17823 ++ {0.0} {} 0.0 12.8277 0 {} 0 39 {14.H} 7.81808 0.02602 0.03854 ++ {0.0} {} {14.HD11} 0.88184 0.04724 0.08008 ++ {0.0} {} 0.0 6.6866 0 {} 0 40 {4.H} 8.12480 0.02581 0.04133 ++ {0.0} {} {4.HB2} 1.89923 0.08014 0.12793 ++ {0.0} {} 0.0 8.2510 0 {} 0 41 {4.H} 8.12541 0.02150 0.02504 ++ {0.0} {} {4.HB3} 1.71218 0.01909 0.04963 ++ {0.0} {} 0.0 3.6392 0 {} 0 42 {4.H} 8.12541 0.02150 0.02504 ++ {0.0} {} {4.HG3} 1.62093 0.01909 0.04963 ++ {0.0} {} 0.0 3.6392 0 {} 0 43 {4.H} 8.12265 0.02389 0.02397 ++ {0.0} {} {4.HD3} 1.41215 0.07524 0.07553 ++ {0.0} {} 0.0 2.9942 0 {} 0 44 {9.H} 7.71803 0.02931 0.05742 ++ {0.0} {} {9.HB2} 1.81976 0.11374 0.21335 ++ {0.0} {} 0.0 15.0496 0 {} 0 45 {9.H} 7.71803 0.02931 0.05742 ++ {0.0} {} {9.HB3} 1.76842 0.11374 0.21335 ++ {0.0} {} 0.0 15.0496 0 {} 0 46 {9.H} 7.72400 0.02563 0.01820 ++ {0.0} {} {9.HG} 1.65704 0.07342 0.04681 ++ {0.0} {} 0.0 1.7530 0 {} 0 47 {9.H} 7.72113 0.02563 0.01820 ++ {0.0} {} {9.HD11} 0.90765 0.07342 0.04681 ++ {0.0} {} 0.0 1.7530 0 {} 0 48 {9.HD21} 0.87766 0.02500 0.03572 ++ {0.0} {} {9.HA} 4.09299 0.02405 0.04624 ++ {0.0} {} 0.0 24.6337 0 {} 0 49 {9.HD11} 0.91542 0.03198 0.03770 ++ {0.0} {} {9.HA} 4.10526 0.05344 0.06946 ++ {0.0} {} 0.0 39.3093 0 {} 0 50 {12.H} 7.54761 0.03116 0.06536 ++ {0.0} {} {12.HB2} 2.01431 0.05327 0.15874 ++ {0.0} {} 0.0 26.0249 0 {} 0 51 {12.H} 7.54700 0.03313 0.04733 ++ {0.0} {} {12.HB3} 1.69076 0.07209 0.12317 ++ {0.0} {} 0.0 13.4629 0 {} 0 52 {12.H} 7.54738 0.03516 0.05593 ++ {0.0} {} {12.HG3} 1.64233 0.07675 0.13355 ++ {0.0} {} 0.0 6.4712 0 {} 0 53 {12.H} 7.54795 0.03313 0.04733 ++ {0.0} {} {12.HD3} 1.45618 0.07209 0.11699 ++ {0.0} {} 0.0 13.4629 0 {} 0 54 {K11.HZ1} 7.43116 0.05112 0.07862 ++ {0.0} {} {K11.HB2} 1.90344 0.07210 0.10300 ++ {0.0} {} 0.0 14.6360 0 {} 0 55 {K11.HZ1} 7.42698 0.05112 0.07862 ++ {0.0} {} {K11.HB3} 1.84860 0.07210 0.10300 ++ {0.0} {} 0.0 14.6360 0 {} 0 56 {K11.HZ1} 7.42811 0.06236 0.12709 ++ {0.0} {} {K11.HG3} 1.69720 0.08804 0.21043 ++ {0.0} {} 0.0 33.4516 0 {} 0 57 {} 7.42602 0.06236 0.12709 ++ {0.0} {} {} 1.44296 0.08804 0.21043 ++ {0.0} {} 0.0 33.4516 0 {} 0 58 {K12.HZ1} 7.47321 0.04988 0.07974 ++ {0.0} {} {K12.HB2} 2.01196 0.06569 0.12986 ++ {0.0} {} 0.0 20.3825 0 {} 0 59 {K4.HZ1} 7.42036 0.05162 0.17275 ++ {0.0} {} {K4.HE2} 3.00367 0.06340 0.13114 ++ {0.0} {} 0.0 159.8454 0 {} 0 60 {K11.HZ1} 7.44408 0.06235 0.19405 ++ {0.0} {} {K11.HE3} 2.93246 0.07378 0.16694 ++ {0.0} {} 0.0 178.4588 0 {} 0 61 {K12.HZ1} 7.46524 0.06235 0.19405 ++ {0.0} {} {K12.HE2} 2.97452 0.07378 0.16694 ++ {0.0} {} 0.0 178.4588 0 {} 0 62 {13.HN} 7.63506 0.03585 0.05176 ++ {0.0} {} {13.HB} 1.90352 0.05224 0.09283 ++ {0.0} {} 0.0 13.9090 0 {} 0 63 {13.HN} 7.63604 0.03328 0.05987 ++ {0.0} {} {13.HG12} 1.54986 0.03984 0.08432 ++ {0.0} {} 0.0 30.7651 0 {} 0 64 {13.HN} 7.63357 0.03328 0.05987 ++ {0.0} {} {13.HG13} 1.33398 0.03984 0.08432 ++ {0.0} {} 0.0 30.7651 0 {} 0 65 {13.HN} 7.64097 0.03328 0.06568 ++ {0.0} {} {13.HG21} 0.95300 0.03984 0.09703 ++ {0.0} {} 0.0 30.7651 0 {} 0 66 {13.HN} 7.64097 0.03328 0.06568 ++ {0.0} {} {13.HD11} 0.83236 0.03984 0.09703 ++ {0.0} {} 0.0 30.7651 0 {} 0 67 {1.HN} 7.97236 0.06202 0.07929 ++ {0.0} {} {1.HA} 4.76305 0.06853 0.09234 ++ {0.0} {} 0.0 9.8858 0 {} 0 68 {K12.HZ1} 7.46450 0.02543 0.03633 ++ {0.0} {} {K12.HA} 4.15916 0.04043 0.02862 ++ {0.0} {} 0.0 3.6020 0 {} 0 69 {K11.HZ1} 7.44226 0.05550 0.06238 ++ {0.0} {} {K11.HA} 3.91789 0.06284 0.07746 ++ {0.0} {} 0.0 5.5819 0 {} 0 70 {K4.HZ1} 7.42065 0.02543 0.03633 ++ {0.0} {} {K4.HA} 3.94006 0.04043 0.02862 ++ {0.0} {} 0.0 3.6020 0 {} 0 71 {14.HA} 4.39533 0.00977 0.01395 ++ {0.0} {} {14.HN} 7.83018 0.04705 0.01897 ++ {0.0} {} 0.0 2.3317 0 {} 0 72 {11.HA} 3.93371 0.05570 0.06461 ++ {0.0} {} {11.HZ1} 7.42580 0.06637 0.08368 ++ {0.0} {} 0.0 4.7536 0 {} 0 73 {12.HA} 4.14316 0.02871 0.04358 ++ {0.0} {} {12.HN} 7.55851 0.04457 0.12041 ++ {0.0} {} 0.0 8.1659 0 {} 0 74 {5.HA} 4.16666 0.04521 0.05530 ++ {0.0} {} {5.HN} 7.69398 0.06132 0.09388 ++ {0.0} {} 0.0 7.1019 0 {} 0 75 {9.HA} 4.09932 0.04949 0.07448 ++ {0.0} {} {9.HN} 7.73416 0.06513 0.10962 ++ {0.0} {} 0.0 9.5475 0 {} 0 76 {8.HA} 4.02899 0.02489 0.03248 ++ {0.0} {} {8.HN} 7.70588 0.04462 0.06135 ++ {0.0} {} 0.0 5.9570 0 {} 0 77 {11.HA} 3.91469 0.03191 0.05094 ++ {0.0} {} {11.HN} 7.96507 0.03952 0.06259 ++ {0.0} {} 0.0 8.9464 0 {} 0 78 {4.HA} 3.94485 0.02949 0.05203 ++ {0.0} {} {4.HN} 8.14002 0.05645 0.10026 ++ {0.0} {} 0.0 11.2267 0 {} 0 79 {11.HA} 3.91469 0.03191 0.05094 ++ {0.0} {} {11.HN} 7.96507 0.03952 0.06259 ++ {0.0} {} 0.0 8.9464 0 {} 0 80 {3.HA} 4.02002 0.03506 0.03954 ++ {0.0} {} {3.HN} 8.54102 0.04173 0.05070 ++ {0.0} {} 0.0 4.7426 0 {} 0 81 {7.HA} 3.93588 0.02952 0.03964 ++ {0.0} {} {7.HN} 8.30001 0.04336 0.06454 ++ {0.0} {} 0.0 6.8534 0 {} 0 82 {10.HA} 3.89312 0.02820 0.03664 ++ {0.0} {} {10.HN} 8.36522 0.04842 0.08335 ++ {0.0} {} 0.0 6.7309 0 {} 0 83 {2.HB1} 3.10313 0.06497 0.09903 ++ {0.0} {} {2.HN} 8.35287 0.04822 0.11416 ++ {0.0} {} 0.0 14.7734 0 {} 0 84 {} 3.12893 0.06497 0.09903 ++ {0.0} {} {} 8.35472 0.04822 0.11416 ++ {0.0} {} 0.0 14.7734 -1 {} 0 85 {2.HB2} 2.78187 0.02464 0.03520 ++ {0.0} {} {2.HN} 8.35248 0.04147 0.06797 ++ {0.0} {} 0.0 8.1026 0 {} 0 86 {} 2.81253 0.03559 0.05085 ++ {0.0} {} {} 8.35243 0.04786 0.10977 ++ {0.0} {} 0.0 12.4463 -1 {} 0 87 {3.HB1} 1.87877 0.04218 0.04714 ++ {0.0} {} {3.HN} 8.54017 0.03766 0.04125 ++ {0.0} {} 0.0 4.1158 0 {} 0 88 {3.HB2} 1.78389 0.01548 0.02211 ++ {0.0} {} {3.HN} 8.53759 0.04213 0.02459 ++ {0.0} {} 0.0 2.6293 0 {} 0 89 {4.HB1} 1.90564 0.04107 0.05867 ++ {0.0} {} {4.HN} 8.13997 0.06088 0.07092 ++ {0.0} {} 0.0 4.3163 0 {} 0 90 {4.HB1} 1.86217 0.05743 0.06243 ++ {0.0} {} {4.HN} 8.13804 0.04711 0.05333 ++ {0.0} {} 0.0 4.2896 0 {} 0 91 {4.HB2} 1.71276 0.04597 0.04331 ++ {0.0} {} {4.HN} 8.14070 0.06222 0.05579 ++ {0.0} {} 0.0 3.3747 0 {} 0 92 {7.HB1} 1.49582 0.02458 0.04200 ++ {0.0} {} {7.HN} 8.30343 0.03860 0.09937 ++ {0.0} {} 0.0 35.5769 0 {} 0 93 {10.HB1} 1.45081 0.02911 0.04607 ++ {0.0} {} {10.HN} 8.36700 0.03798 0.08832 ++ {0.0} {} 0.0 25.0569 0 {} 0 94 {} 1.19966 0.01458 0.02083 ++ {0.0} {} {} 8.35523 0.03232 0.02327 ++ {0.0} {} 0.0 2.9093 0 {} 0 95 {14.HD11} 0.88114 0.02031 0.02767 ++ {0.0} {} {14.HN} 7.83053 0.04695 0.06121 ++ {0.0} {} 0.0 5.3477 0 {} 0 96 {13.HG21} 0.93068 0.02373 0.05006 ++ {0.0} {} {13.HN} 7.64704 0.04209 0.11064 ++ {0.0} {} 0.0 33.4732 0 {} 0 97 {13.HD11} 0.82036 0.00320 0.00457 ++ {0.0} {} {13.HN} 7.65619 0.04417 0.00651 ++ {0.0} {} 0.0 2.0098 0 {} 0 98 {12.HD2} 1.42599 0.07579 0.13624 ++ {0.0} {} {12.HZ1} 7.44027 0.05949 0.12471 ++ {0.0} {} 0.0 29.2132 0 {} 0 99 {12.HD1} 1.45414 0.07579 0.13624 ++ {0.0} {} {12.HZ1} 7.46615 0.05949 0.12471 ++ {0.0} {} 0.0 29.2132 0 {} 0 100 {9.HG} 1.67685 0.02397 0.05118 ++ {0.0} {} {9.HN} 7.72386 0.05160 0.11986 ++ {0.0} {} 0.0 53.2109 0 {} 0 101 {8.HB1} 1.48450 0.02397 0.05118 ++ {0.0} {} {8.HN} 7.70352 0.05160 0.11986 ++ {0.0} {} 0.0 53.2109 0 {} 0 102 {} 1.45598 0.02410 0.02577 ++ {0.0} {} {} 7.78756 0.04746 0.05232 ++ {0.0} {} 0.0 4.1485 0 {} 0 103 {9.HB2} 1.74505 0.02772 0.06293 ++ {0.0} {} {9.HN} 7.73459 0.04860 0.09304 ++ {0.0} {} 0.0 9.9662 0 {} 0 104 {14.HB2} 1.60900 0.02772 0.06293 ++ {0.0} {} {14.HN} 7.83073 0.04860 0.09304 ++ {0.0} {} 0.0 9.9662 0 {} 0 105 {14.HB1} 1.79286 0.04034 0.08469 ++ {0.0} {} {14.HN} 7.83137 0.05059 0.15646 ++ {0.0} {} 0.0 22.7501 0 {} 0 106 {11.HB1} 1.91771 0.02159 0.03084 ++ {0.0} {} {11.HN} 7.96152 0.05038 0.04431 ++ {0.0} {} 0.0 3.3232 0 {} 0 107 {11.HB2} 1.80670 0.01446 0.02066 ++ {0.0} {} {11.HN} 7.95349 0.02584 0.03692 ++ {0.0} {} 0.0 2.3841 0 {} 0 108 {11.HG1} 1.67236 0.02997 0.04282 ++ {0.0} {} {11.HN} 7.95927 0.05962 0.03260 ++ {0.0} {} 0.0 2.5623 0 {} 0 109 {13.HB} 1.90303 0.04689 0.07332 ++ {0.0} {} {13.HN} 7.64908 0.04339 0.09569 ++ {0.0} {} 0.0 13.1880 0 {} 0 110 {9.HB1} 1.85306 0.07940 0.11343 ++ {0.0} {} {9.HN} 7.73041 0.05450 0.09785 ++ {0.0} {} 0.0 10.0523 0 {} 0 111 {6.HB1} 1.80977 0.03012 0.04303 ++ {0.0} {} {6.HN} 7.72943 0.05829 0.06678 ++ {0.0} {} 0.0 4.1399 0 {} 0 112 {12.HB1} 2.01682 0.04238 0.07592 ++ {0.0} {} {12.HN} 7.54984 0.06571 0.09388 ++ {0.0} {} 0.0 18.7082 0 {} 0 113 {12.HB1} 2.01440 0.05095 0.09608 ++ {0.0} {} {12.HZ1} 7.48954 0.06571 0.09388 ++ {0.0} {} 0.0 20.3802 0 {} 0 114 {11.HB1} 1.91423 0.06297 0.08996 ++ {0.0} {} {11.HZ1} 7.44901 0.07875 0.12285 ++ {0.0} {} 0.0 16.7650 0 {} 0 115 {11.HB2} 1.83918 0.07393 0.10561 ++ {0.0} {} {11.HZ1} 7.44702 0.06014 0.15005 ++ {0.0} {} 0.0 18.8307 0 {} 0 116 {13.HG11} 1.56060 0.02881 0.04116 ++ {0.0} {} {13.HN} 7.64571 0.05259 0.03793 ++ {0.0} {} 0.0 2.9116 0 {} 0 117 {13.HA} 4.14789 0.04521 0.05530 ++ {0.0} {} {13.HN} 7.65331 0.06132 0.09388 ++ {0.0} {} 0.0 7.1019 0 {} 0 118 {11.HA} 3.92433 0.05570 0.06461 ++ {0.0} {} {11.HZ1} 7.44983 0.06637 0.08368 ++ {0.0} {} 0.0 4.7536 0 {} 0 119 {6.HG} 1.65965 0.03012 0.04303 ++ {0.0} {} {6.HN} 7.73128 0.05829 0.06678 ++ {0.0} {} 0.0 4.1399 0 {} 0 120 {5.HB1} 1.45635 0.02397 0.05118 ++ {0.0} {} {5.HN} 7.70352 0.05160 0.11986 ++ {0.0} {} 0.0 53.2109 0 {} 0 121 {12.HB1} 2.01477 0.05052 0.12372 ++ {0.0} {} {12.HA} 4.14805 0.03638 0.10132 ++ {0.0} {} 0.0 34.9836 0 {} 0 122 {13.HB} 1.90382 0.05090 0.11604 ++ {0.0} {} {13.HA} 4.15777 0.04003 0.09734 ++ {0.0} {} 0.0 21.9765 0 {} 0 123 {11.HB1} 1.92295 0.07393 0.10561 ++ {0.0} {} {11.HA} 3.93702 0.09962 0.17402 ++ {0.0} {} 0.0 31.7302 0 {} 0 124 {3.HB1} 1.87655 0.05556 0.11343 ++ {0.0} {} {3.HA} 4.00812 0.06571 0.09388 ++ {0.0} {} 0.0 17.6179 0 {} 0 125 {4.HB1} 1.84915 0.05750 0.08214 ++ {0.0} {} {4.HA} 3.93666 0.09943 0.17477 ++ {0.0} {} 0.0 25.7192 0 {} 0 126 {6.HB1} 1.81901 0.07393 0.10561 ++ {0.0} {} {6.HA} 4.09664 0.04385 0.10794 ++ {0.0} {} 0.0 29.4127 0 {} 0 127 {3.HB2} 1.78630 0.04976 0.09779 ++ {0.0} {} {3.HA} 4.01761 0.06571 0.09388 ++ {0.0} {} 0.0 13.1443 0 {} 0 128 {9.HB2} 1.75220 0.06297 0.08996 ++ {0.0} {} {9.HA} 4.11294 0.08988 0.13846 ++ {0.0} {} 0.0 26.3710 0 {} 0 129 {12.HB2} 1.69871 0.07393 0.10561 ++ {0.0} {} {12.HA} 4.14596 0.04639 0.15039 ++ {0.0} {} 0.0 27.9111 0 {} 0 130 {11.HG1} 1.67887 0.08022 0.15321 ++ {0.0} {} {11.HA} 3.91923 0.04977 0.11838 ++ {0.0} {} 0.0 43.3204 0 {} 0 131 {4.HB2} 1.70601 0.06008 0.11419 ++ {0.0} {} {4.HA} 3.93710 0.04703 0.12041 ++ {0.0} {} 0.0 37.7384 0 {} 0 132 {3.HG} 1.54936 0.02464 0.03520 ++ {0.0} {} {3.HA} 3.99088 0.06126 0.16874 ++ {0.0} {} 0.0 16.9142 0 {} 0 133 {13.HG11} 1.58323 0.03012 0.04303 ++ {0.0} {} {13.HA} 4.15704 0.04068 0.07248 ++ {0.0} {} 0.0 8.6751 0 {} 0 134 {13.HG11} 1.51145 0.02747 0.03212 ++ {0.0} {} {13.HA} 4.16593 0.07907 0.08825 ++ {0.0} {} 0.0 4.7411 0 {} 0 135 {14.HB1} 1.79161 0.04734 0.10100 ++ {0.0} {} {14.HA} 4.39400 0.04072 0.10832 ++ {0.0} {} 0.0 32.5323 0 {} 0 136 {14.HB2} 1.62711 0.03026 0.07687 ++ {0.0} {} {14.HA} 4.40092 0.03646 0.06790 ++ {0.0} {} 0.0 14.8570 0 {} 0 137 {14.HB2} 1.60887 0.03026 0.07687 ++ {0.0} {} {14.HA} 4.39470 0.03646 0.06790 ++ {0.0} {} 0.0 14.8570 0 {} 0 138 {} 1.67853 0.02480 0.03305 ++ {0.0} {} {} 4.54845 0.03944 0.06252 ++ {0.0} {} 0.0 8.9781 0 {} 0 139 {} 1.43774 0.01890 0.01956 ++ {0.0} {} {} 4.57546 0.04218 0.04422 ++ {0.0} {} 0.0 3.9134 0 {} 0 140 {} 1.36584 0.01958 0.01923 ++ {0.0} {} {} 4.31971 0.04483 0.04358 ++ {0.0} {} 0.0 3.6224 0 {} 0 141 {13.HG12} 1.33104 0.03588 0.03294 ++ {0.0} {} {13.HA} 4.16037 0.04424 0.04041 ++ {0.0} {} 0.0 3.4266 0 {} 0 142 {} 1.20645 0.01990 0.02418 ++ {0.0} {} {} 3.85910 0.04171 0.05883 ++ {0.0} {} 0.0 6.3167 0 {} 0 143 {} 1.17405 0.02755 0.03475 ++ {0.0} {} {} 3.94330 0.03808 0.05458 ++ {0.0} {} 0.0 6.5711 0 {} 0 144 {} 1.15355 0.02157 0.03736 ++ {0.0} {} {} 3.62118 0.03586 0.06131 ++ {0.0} {} 0.0 12.8208 0 {} 0 145 {} 1.12672 0.01888 0.03105 ++ {0.0} {} {} 3.61719 0.03736 0.06977 ++ {0.0} {} 0.0 13.1886 0 {} 0 146 {} 1.14920 0.01374 0.02155 ++ {0.0} {} {} 4.27908 0.03715 0.05414 ++ {0.0} {} 0.0 6.8611 0 {} 0 147 {} 1.17637 0.01340 0.02164 ++ {0.0} {} {} 4.30375 0.02402 0.04458 ++ {0.0} {} 0.0 25.9077 0 {} 0 148 {} 1.26116 0.00845 0.01063 ++ {0.0} {} {} 4.38845 0.03519 0.04934 ++ {0.0} {} 0.0 6.2276 0 {} 0 149 {} 1.23904 0.00465 0.00664 ++ {0.0} {} {} 4.28328 0.02938 0.01620 ++ {0.0} {} 0.0 2.5708 0 {} 0 150 {} 1.19639 0.01409 0.01608 ++ {0.0} {} {} 4.19854 0.06571 0.09388 ++ {0.0} {} 0.0 5.1172 0 {} 0 151 {} 1.20572 0.02134 0.02340 ++ {0.0} {} {} 4.22836 0.07855 0.08471 ++ {0.0} {} 0.0 4.8042 0 {} 0 152 {14.HD11} 0.89162 0.03222 0.05629 ++ {0.0} {} {14.HA} 4.39525 0.04858 0.11968 ++ {0.0} {} 0.0 39.3093 0 {} 0 153 {13.HD11} 0.83157 0.03573 0.05399 ++ {0.0} {} {13.HA} 4.15952 0.04485 0.09603 ++ {0.0} {} 0.0 11.4238 0 {} 0 154 {13.HG21} 0.93653 0.03724 0.07987 ++ {0.0} {} {13.HA} 4.15612 0.04253 0.12137 ++ {0.0} {} 0.0 89.1889 0 {} 0 155 {} 0.82905 0.01864 0.02011 ++ {0.0} {} {} 3.95678 0.02544 0.02985 ++ {0.0} {} 0.0 4.5045 0 {} 0 156 {3.HG} 1.57838 0.02464 0.03520 ++ {0.0} {} {3.HA} 4.01991 0.06126 0.16874 ++ {0.0} {} 0.0 16.9142 0 {} 0 157 {} 1.19816 0.01990 0.02418 ++ {0.0} {} {} 3.88605 0.04171 0.05883 ++ {0.0} {} 0.0 6.3167 0 {} 0 158 {4.HG2} 1.58999 0.02464 0.03520 ++ {0.0} {} {4.HA} 3.94941 0.06126 0.16874 ++ {0.0} {} 0.0 16.9142 0 {} 0 159 {12.HD2} 1.45966 0.05988 0.13525 ++ {0.0} {} {12.HE2} 2.97196 0.07397 0.16554 ++ {0.0} {} 0.0 63.0129 0 {} 0 160 {11.HB2} 1.82912 0.05171 0.14472 ++ {0.0} {} {11.HE2} 2.93999 0.06537 0.12930 ++ {0.0} {} 0.0 42.0131 0 {} 0 161 {4.HB1} 1.90172 0.06470 0.09779 ++ {0.0} {} {4.HE1} 3.00504 0.06571 0.12811 ++ {0.0} {} 0.0 17.4339 0 {} 0 162 {11.HB1} 1.91605 0.08369 0.15255 ++ {0.0} {} {11.HE1} 2.94962 0.06195 0.11727 ++ {0.0} {} 0.0 24.4200 0 {} 0 163 {4.HB1} 1.85221 0.08369 0.15255 ++ {0.0} {} {4.HE1} 3.00353 0.06195 0.11727 ++ {0.0} {} 0.0 24.4200 0 {} 0 164 {} 0.95535 0.03506 0.10749 ++ {0.0} {} {} 3.96304 0.03587 0.15646 ++ {0.0} {} 0.0 58.8451 0 {} 0 165 {} 0.91007 0.01369 0.01956 ++ {0.0} {} {} 3.96110 0.03145 0.05024 ++ {0.0} {} 0.0 9.2471 0 {} 0 166 {12.HD2} 1.46298 0.05234 0.10379 ++ {0.0} {} {12.HB1} 2.01286 0.08903 0.14015 ++ {0.0} {} 0.0 26.5166 0 {} 0 167 {12.HD2} 1.45943 0.07201 0.14611 ++ {0.0} {} {12.HB2} 1.68249 0.06770 0.16869 ++ {0.0} {} 0.0 89.0533 0 {} 0 168 {13.HG12} 1.34085 0.06845 0.09779 ++ {0.0} {} {13.HB} 1.90815 0.05603 0.10534 ++ {0.0} {} 0.0 12.6834 0 {} 0 169 {} 1.18250 0.04296 0.08532 ++ {0.0} {} {} 1.94376 0.03742 0.09425 ++ {0.0} {} 0.0 18.0410 0 {} 0 170 {13.HG12} 1.28480 0.02868 0.04303 ++ {0.0} {} {13.HG11} 1.56896 0.06684 0.10890 ++ {0.0} {} 0.0 12.3224 0 {} 0 171 {3.HD11} 0.99153 0.03851 0.05085 ++ {0.0} {} {3.HG} 1.54919 0.04604 0.10133 ++ {0.0} {} 0.0 37.6273 0 {} 0 172 {13.HD11} 0.83875 0.02813 0.04563 ++ {0.0} {} {13.HG12} 1.34157 0.04786 0.10816 ++ {0.0} {} 0.0 73.5398 0 {} 0 173 {3.HD21} 0.84114 0.05247 0.06650 ++ {0.0} {} {3.HG} 1.56053 0.05039 0.12228 ++ {0.0} {} 0.0 94.9259 0 {} 0 174 {13.HG21} 0.90744 0.04913 0.06650 ++ {0.0} {} {13.HG11} 1.56947 0.07646 0.12482 ++ {0.0} {} 0.0 167.6937 0 {} 0 175 {3.HD11} 0.96445 0.03351 0.05867 ++ {0.0} {} {3.HB2} 1.75097 0.05880 0.15646 ++ {0.0} {} 0.0 160.2089 0 {} 0 176 {3.HD11} 0.98718 0.03050 0.05622 ++ {0.0} {} {3.HB2} 1.78607 0.09074 0.19460 ++ {0.0} {} 0.0 101.2882 0 {} 0 177 {9.HD11} 0.96445 0.03351 0.05867 ++ {0.0} {} {9.HB2} 1.75097 0.05880 0.15646 ++ {0.0} {} 0.0 160.2089 0 {} 0 178 {13.HG21} 0.94355 0.03855 0.12779 ++ {0.0} {} {13.HB} 1.92018 0.09965 0.17782 ++ {0.0} {} 0.0 207.1691 0 {} 0 179 {3.HD21} 0.88747 0.04182 0.09771 ++ {0.0} {} {3.HB2} 1.79252 0.07051 0.21904 ++ {0.0} {} 0.0 375.8738 0 {} 0 180 {13.HD11} 0.84217 0.04226 0.06074 ++ {0.0} {} {13.HB} 1.90496 0.03909 0.06697 ++ {0.0} {} 0.0 40.0379 0 {} 0 181 {13.HG21} 0.91370 0.03855 0.12779 ++ {0.0} {} {13.HB} 1.93262 0.09965 0.17782 ++ {0.0} {} 0.0 207.1691 0 {} 0 182 {12.HB2} 1.69899 0.05948 0.11969 ++ {0.0} {} {12.HE2} 2.98228 0.09873 0.19664 ++ {0.0} {} 0.0 199.9443 0 {} 0 183 {12.HG2} 1.63183 0.05948 0.11577 ++ {0.0} {} {12.HE2} 2.97191 0.09873 0.17978 ++ {0.0} {} 0.0 199.9443 0 {} 0 184 {12.HB1} 2.01483 0.05793 0.09171 ++ {0.0} {} {12.HE2} 2.97731 0.06232 0.10873 ++ {0.0} {} 0.0 42.0131 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 . . . 4.696 . . 30482 1 2 . . H 1 H . . 8002.124 Hz . . . 4.696 . . 30482 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 30482 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1Hx 1Hy noesy504-2.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 {2.HN} 8.33222 0.02705 0.06511 ++ {0.0} {} {2.HA} 4.95765 0.06237 0.11676 ++ {0.0} {} 89.1905288696 27.2433 0 {} 0 1 {3.HN} 8.51690 0.03712 0.09663 ++ {0.0} {} {2.HA} 4.95619 0.06115 0.13662 ++ {0.0} {} 402.611480713 88.5683 0 {} 0 2 {4.HN} 8.12064 0.03535 0.06063 ++ {0.0} {} {2.HA} 4.95627 0.06433 0.10971 ++ {0.0} {} 67.7292633057 15.6985 0 {} 0 3 {3.HN} 8.51670 0.03736 0.08654 ++ {0.0} {} {3.HA} 4.01740 0.06321 0.12588 ++ {0.0} {} 138.557159424 30.1001 0 {} 0 4 {3.HN} 8.51861 0.02125 0.05067 ++ {0.0} {} {4.HA} 8.14661 0.05601 0.11533 ++ {0.0} {} 52.2098083496 28.7350 0 {} 0 5 {4.HA} 8.12053 0.03444 0.08830 ++ {0.0} {} {3.HN} 8.54344 0.04683 0.18214 ++ {0.0} {} 105.948005676 32.5101 0 {} 0 6 {4.HN} 8.12105 0.03417 0.11288 ++ {0.0} {} {4.HA} 3.95262 0.06687 0.14151 ++ {0.0} {} 216.746353149 49.2116 0 {} 0 7 {4.HN} 8.12103 0.03220 0.06055 ++ {0.0} {} {5.HN} 7.71214 0.06038 0.12805 ++ {0.0} {} 145.973846436 48.0521 0 {} 0 8 {5.HN} 7.68650 0.03848 0.13432 ++ {0.0} {} {4.HN} 8.14558 0.05965 0.13410 ++ {0.0} {} 202.232330322 47.1201 0 {} 0 9 {14.HN} 7.81603 0.02735 0.05952 ++ {0.0} {} {13.HN} 7.65139 0.05562 0.10104 ++ {0.0} {} 124.975959778 39.8211 0 {} 0 10 {13.HN} 7.63505 0.03028 0.05575 ++ {0.0} {} {14.HN} 7.84919 0.03697 0.06249 ++ {0.0} {} 126.455474854 26.8476 0 {} 0 11 {14.HN} 7.81571 0.03098 0.06586 ++ {0.0} {} {14.HA} 4.39938 0.04955 0.10531 ++ {0.0} {} 94.8731079102 28.0464 0 {} 0 12 {13.HN} 7.64160 0.06024 0.08605 ++ {0.0} {} {13.HA} 4.16241 0.07221 0.16742 ++ {0.0} {} 331.342346191 49.5510 0 {} 0 13 {11.HN} 7.94707 0.03725 0.10123 ++ {0.0} {} {11.HA} 3.91930 0.06006 0.16186 ++ {0.0} {} 271.117980957 58.4559 0 {} 0 14 {12.HN} 7.94659 0.03028 0.05575 ++ {0.0} {} {11.HN} 7.56378 0.03697 0.06249 ++ {0.0} {} 52.6172294617 26.8476 0 {} 0 15 {12.HN} 7.54187 0.03439 0.06884 ++ {0.0} {} {11.HN} 7.96934 0.04707 0.11998 ++ {0.0} {} 114.112869263 36.0160 0 {} 0 16 {10.HN} 8.34914 0.02478 0.05541 ++ {0.0} {} {11.HN} 7.96970 0.04347 0.09018 ++ {0.0} {} 50.7456283569 23.7631 0 {} 0 17 {11.HN} 7.94631 0.03887 0.12320 ++ {0.0} {} {10.HN} 8.37078 0.05866 0.16075 ++ {0.0} {} 147.020294189 32.8556 0 {} 0 18 {10.HN} 8.34710 0.02804 0.06124 ++ {0.0} {} {9.HN} 7.73886 0.06943 0.14399 ++ {0.0} {} 126.862182617 36.6651 0 {} 0 19 {9.HN} 7.70368 0.05935 0.12874 ++ {0.0} {} {10.HN} 8.37595 0.05075 0.13249 ++ {0.0} {} 353.412261963 61.0448 0 {} 0 20 {5.HN} 7.68333 0.03523 0.05033 ++ {0.0} {} {2.HA} 4.95586 0.05759 0.04824 ++ {0.0} {} 19.7861862183 5.7210 0 {} 0 21 {3.HN} 8.11930 0.03417 0.08528 ++ {0.0} {} {4.HA} 4.03532 0.06687 0.13615 ++ {0.0} {} 52.2716674805 49.2116 0 {} 0 22 {5.HN} 7.69697 0.03300 0.05620 ++ {0.0} {} {4.HA} 3.95002 0.04120 0.06632 ++ {0.0} {} 112.408485413 17.0421 0 {} 0 23 {10.HN} 8.34840 0.03019 0.06264 ++ {0.0} {} {9.HA} 4.11058 0.07620 0.12692 ++ {0.0} {} 98.0387573242 19.7584 0 {} 0 24 {10.HN} 8.34774 0.03048 0.06685 ++ {0.0} {} {10.HA} 3.90033 0.07228 0.10326 ++ {0.0} {} 237.594039917 15.8557 0 {} 0 25 {11.HN} 7.94717 0.02778 0.02863 ++ {0.0} {} {9.HA} 4.13180 0.02528 0.05733 ++ {0.0} {} 12.8499164581 6.8589 0 {} 0 26 {9.HN} 7.71099 0.03300 0.05620 ++ {0.0} {} {9.HA} 4.10244 0.04120 0.06632 ++ {0.0} {} 190.022491455 17.0421 0 {} 0 27 {14.HN} 7.81620 0.03319 0.08611 ++ {0.0} {} {11.HA} 3.91267 0.05110 0.09841 ++ {0.0} {} 59.047996521 16.3300 0 {} 0 28 {13.HN} 7.63389 0.04035 0.07291 ++ {0.0} {} {11.HA} 3.91522 0.05086 0.10691 ++ {0.0} {} 72.1134414673 19.1943 0 {} 0 29 {12.HN} 7.54229 0.03602 0.09273 ++ {0.0} {} {11.HA} 3.91578 0.05475 0.13072 ++ {0.0} {} 89.9118499756 27.0601 0 {} 0 30 {12.HN} 7.54277 0.03690 0.12047 ++ {0.0} {} {12.HA} 4.14613 0.06904 0.13725 ++ {0.0} {} 302.482757568 64.3469 0 {} 0 31 {8.HN} 7.69754 0.03300 0.05620 ++ {0.0} {} {8.HA} 4.03073 0.04120 0.06632 ++ {0.0} {} 145.264282227 17.0421 0 {} 0 32 {11.HN} 7.94684 0.03484 0.05204 ++ {0.0} {} {8.HA} 4.03523 0.05363 0.10326 ++ {0.0} {} 46.2480773926 13.5047 0 {} 0 33 {7.HN} 8.29051 0.03300 0.05620 ++ {0.0} {} {7.HA} 3.94664 0.04120 0.06632 ++ {0.0} {} 154.733840942 17.0421 0 {} 0 34 {8.HN} 7.69754 0.03300 0.05620 ++ {0.0} {} {7.HA} 3.91386 0.04120 0.06632 ++ {0.0} {} 98.038848877 17.0421 0 {} 0 35 {3.HN} 8.52030 0.01419 0.01196 ++ {0.0} {} {5.HN} 7.71224 0.05578 0.04699 ++ {0.0} {} 10.9715414047 5.7441 0 {} 0 36 {5.HN} 7.69430 0.06153 0.06234 ++ {0.0} {} {3.HN} 8.53771 0.05463 0.05544 ++ {0.0} {} 41.9705162048 6.7492 0 {} 0 37 {8.HN} 7.70715 0.04246 0.05464 ++ {0.0} {} {7.HN} 8.29873 0.06614 0.08765 ++ {0.0} {} 340.276763916 8.4508 0 {} 0 38 {7.HN} 8.28780 0.02746 0.08605 ++ {0.0} {} {8.HN} 7.72873 0.05375 0.17534 ++ {0.0} {} 259.025848389 75.5429 0 {} 0 39 {13.HN} 7.63078 0.04135 0.10230 ++ {0.0} {} {12.HN} 7.56149 0.04739 0.25605 ++ {0.0} {} 72.0591583252 244.8910 0 {} 0 40 {2.HN} 8.33829 0.04176 0.10278 ++ {0.0} {} {3.HN} 8.52667 0.06362 0.17107 ++ {0.0} {} 116.228118896 432.4950 0 {} 0 41 {12.H} 7.53730 0.02735 0.03934 ++ {0.0} {} {13.H} 7.67163 0.04841 0.06598 ++ {0.0} {} 200.082214355 39.8211 0 {} 0 42 {2.HD21} 7.64903 0.03135 0.06301 ++ {0.0} {} {2.HD22} 6.85705 0.04788 0.11496 ++ {0.0} {} 175.787643433 57.3141 0 {} 0 43 {2.HD22} 6.83647 0.03215 0.06405 ++ {0.0} {} {2.HD21} 7.67252 0.06692 0.13384 ++ {0.0} {} 285.273345947 67.1035 0 {} 0 44 {2.HD22} 6.84179 0.04647 0.03689 ++ {0.0} {} {1.HA} 4.77161 0.04636 0.03897 ++ {0.0} {} 24.1266441345 7.1692 0 {} 0 45 {2.HD21} 7.65281 0.04368 0.02904 ++ {0.0} {} {1.HA} 4.76917 0.04861 0.03258 ++ {0.0} {} 17.6067562103 6.2513 0 {} 0 46 {2.HD22} 6.83640 0.02933 0.03920 ++ {0.0} {} {2.HB1} 3.10809 0.07814 0.09558 ++ {0.0} {} 49.4609451294 11.3460 0 {} 0 47 {2.HD22} 6.83715 0.03256 0.04304 ++ {0.0} {} {2.HB2} 2.80140 0.06545 0.08832 ++ {0.0} {} 51.4059791565 11.5863 0 {} 0 48 {2.HD21} 7.64963 0.04469 0.06054 ++ {0.0} {} {2.HB1} 3.10952 0.07818 0.10720 ++ {0.0} {} 79.8138885498 15.5986 0 {} 0 49 {2.HD21} 7.64945 0.03873 0.06450 ++ {0.0} {} {2.HB2} 2.80045 0.06325 0.09999 ++ {0.0} {} 73.3272018433 15.4264 0 {} 0 50 {2.HD22} 6.83630 0.03333 0.04914 ++ {0.0} {} {1.HG12} 1.45552 0.05125 0.08890 ++ {0.0} {} 48.0018348694 15.8230 0 {} 0 51 {2.HD22} 6.83553 0.02369 0.00800 ++ {0.0} {} {1.HB} 1.87719 0.11326 0.07730 ++ {0.0} {} 6.71933984756 2.0481 0 {} 0 52 {2.HD22} 6.83707 0.03080 0.03283 ++ {0.0} {} {2.HA} 4.95433 0.07168 0.07558 ++ {0.0} {} 15.7646970749 3.6022 0 {} 0 53 {2.HD21} 7.65657 0.03614 0.05163 ++ {0.0} {} {2.HA} 4.95476 0.05759 0.08299 ++ {0.0} {} 17.4356136322 5.7210 0 {} 0 54 {2.HD22} 6.83485 0.02654 0.01916 ++ {0.0} {} {2.H} 8.35921 0.04497 0.03246 ++ {0.0} {} 4.26145601273 2.6637 0 {} 0 55 {11.HN} 7.94947 0.02837 0.02214 ++ {0.0} {} {11.HE2} 2.93771 0.05065 0.03954 ++ {0.0} {} 8.40443134308 2.7921 0 {} 0 56 {4.HN} 8.12296 0.02617 0.01465 ++ {0.0} {} {4.HE1} 3.01398 0.05571 0.03120 ++ {0.0} {} 5.23367786407 2.3643 0 {} 0 57 {1.HT1} 7.96562 0.07645 0.14731 ++ {0.0} {} {1.HA} 4.77076 0.04730 0.08843 ++ {0.0} {} 65.6278305054 11.9812 0 {} 0 58 {3.HN} 8.51822 0.03034 0.06301 ++ {0.0} {} {3.HD11} 0.98187 0.06909 0.11697 ++ {0.0} {} 62.4018630981 17.7524 0 {} 0 59 {3.HN} 8.51609 0.02847 0.06595 ++ {0.0} {} {3.HD11} 0.86159 0.04850 0.11645 ++ {0.0} {} 61.8183097839 19.1759 0 {} 0 60 {3.HN} 8.51846 0.02242 0.03172 ++ {0.0} {} {2.HB1} 3.11029 0.07207 0.09698 ++ {0.0} {} 15.6977310181 7.2711 0 {} 0 61 {3.HN} 8.51664 0.02602 0.05490 ++ {0.0} {} {2.HB2} 2.80169 0.06615 0.11558 ++ {0.0} {} 38.1041717529 10.9845 0 {} 0 62 {3.HN} 8.51785 0.03624 0.09070 ++ {0.0} {} {3.HB1} 1.87970 0.02808 0.14958 ++ {0.0} {} 86.6033477783 38.0883 0 {} 0 63 {3.HN} 8.51756 0.03662 0.09210 ++ {0.0} {} {3.HB2} 1.79502 0.12047 0.17211 ++ {0.0} {} 329.792297363 46.3276 0 {} 0 64 {3.HN} 8.51745 0.02641 0.07559 ++ {0.0} {} {3.HG} 1.54560 0.07789 0.22673 ++ {0.0} {} 93.786857605 26.7232 0 {} 0 65 {12.HN} 7.54155 0.03690 0.12047 ++ {0.0} {} {9.HA} 4.05986 0.06904 0.13579 ++ {0.0} {} 49.477645874 64.3469 0 {} 0 66 {2.HN} 8.33203 0.02486 0.05383 ++ {0.0} {} {2.HB1} 3.10958 0.07610 0.12711 ++ {0.0} {} 122.887107849 35.4817 0 {} 0 67 {2.HN} 8.33018 0.02634 0.06714 ++ {0.0} {} {2.HB2} 2.80048 0.06858 0.12599 ++ {0.0} {} 113.974739075 32.3319 0 {} 0 68 {10.HN} 8.34832 0.02960 0.09709 ++ {0.0} {} {10.HB1} 1.45206 0.06156 0.23696 ++ {0.0} {} 321.058074951 96.7416 0 {} 0 69 {7.HN} 8.28789 0.02747 0.08605 ++ {0.0} {} {7.HB1} 1.49030 0.07146 0.20193 ++ {0.0} {} 409.528320312 121.1740 0 {} 0 70 {4.HN} 8.12109 0.03249 0.06725 ++ {0.0} {} {4.HB1} 1.88463 0.11552 0.20264 ++ {0.0} {} 467.424316406 73.1405 0 {} 0 71 {4.HN} 8.11899 0.03249 0.06725 ++ {0.0} {} {4.HB2} 1.75281 0.11552 0.20264 ++ {0.0} {} 143.781921387 73.1405 0 {} 0 72 {4.HN} 8.12151 0.02898 0.05389 ++ {0.0} {} {4.HG2} 1.61245 0.05765 0.17211 ++ {0.0} {} 95.0644378662 25.5837 0 {} 0 73 {4.HN} 8.12162 0.02795 0.05599 ++ {0.0} {} {4.HD2} 1.44974 0.11581 0.16545 ++ {0.0} {} 163.537979126 27.3120 0 {} 0 74 {11.HN} 7.94751 0.03432 0.07462 ++ {0.0} {} {11.HB1} 1.90567 0.09712 0.17211 ++ {0.0} {} 209.875244141 46.8033 0 {} 0 75 {11.HN} 7.94751 0.03432 0.07462 ++ {0.0} {} {11.HB2} 1.82962 0.09712 0.17211 ++ {0.0} {} 256.576171875 46.8033 0 {} 0 76 {11.HN} 7.94771 0.03551 0.06650 ++ {0.0} {} {11.HG2} 1.66583 0.08878 0.17211 ++ {0.0} {} 169.70425415 33.5559 0 {} 0 77 {11.HN} 7.94731 0.03598 0.09358 ++ {0.0} {} {10.HB1} 1.45401 0.06176 0.17629 ++ {0.0} {} 295.318756104 67.0787 0 {} 0 78 {12.HN} 7.53932 0.03450 0.09432 ++ {0.0} {} {12.HB1} 2.01426 0.06873 0.15092 ++ {0.0} {} 388.13067627 86.7377 0 {} 0 79 {12.HN} 7.54197 0.03450 0.09432 ++ {0.0} {} {11.HB1} 1.92229 0.06873 0.15092 ++ {0.0} {} 141.791488647 86.7377 0 {} 0 80 {12.HN} 7.54389 0.03496 0.06810 ++ {0.0} {} {11.HB2} 1.82628 0.07228 0.10326 ++ {0.0} {} 122.584777832 21.2655 0 {} 0 81 {12.HN} 7.54312 0.03054 0.05807 ++ {0.0} {} {11.HG2} 1.64838 0.10968 0.19986 ++ {0.0} {} 162.790542603 23.6383 0 {} 0 82 {12.HN} 7.54269 0.04035 0.12047 ++ {0.0} {} {12.HD2} 1.46064 0.05712 0.12539 ++ {0.0} {} 157.76751709 31.3478 0 {} 0 83 {12.HN} 7.54788 0.03153 0.03293 ++ {0.0} {} {13.HG11} 0.92757 0.09996 0.10368 ++ {0.0} {} 52.7029418945 8.6979 0 {} 0 84 {9.HN} 7.69419 0.05117 0.16389 ++ {0.0} {} {8.HB1} 1.47870 0.07318 0.30979 ++ {0.0} {} 1592.75537109 250.8430 0 {} 0 85 {9.HN} 7.71274 0.04775 0.12913 ++ {0.0} {} {9.HB1} 1.82216 0.11723 0.26278 ++ {0.0} {} 1035.81652832 103.2380 0 {} 0 86 {9.HN} 7.71362 0.04775 0.12913 ++ {0.0} {} {9.HG} 1.65961 0.11723 0.26278 ++ {0.0} {} 465.662811279 103.2380 0 {} 0 87 {9.HN} 7.71300 0.05089 0.09462 ++ {0.0} {} {9.HD11} 0.90836 0.10303 0.17915 ++ {0.0} {} 317.369598389 32.2497 0 {} 0 88 {11.HZ1} 7.43884 0.03340 0.03454 ++ {0.0} {} {11.HE2} 2.94776 0.08804 0.09039 ++ {0.0} {} 361.146118164 2.8158 0 {} 0 89 {4.HZ1} 7.41232 0.03340 0.03454 ++ {0.0} {} {4.HE2} 3.01192 0.08804 0.09039 ++ {0.0} {} 230.446807861 2.8158 0 {} 0 90 {12.HZ1} 7.46647 0.03340 0.03454 ++ {0.0} {} {12.HE1} 2.99054 0.08804 0.09039 ++ {0.0} {} 220.310897827 2.8158 0 {} 0 91 {11.HZ1} 7.43045 0.06654 0.13554 ++ {0.0} {} {12.HB2} 1.68784 0.06378 0.13590 ++ {0.0} {} 270.109344482 29.9942 0 {} 0 92 {11.HZ1} 7.43347 0.05125 0.12965 ++ {0.0} {} {12.HD2} 1.47125 0.06480 0.12323 ++ {0.0} {} 126.627182007 18.0657 0 {} 0 93 {4.HN} 8.12148 0.02812 0.02400 ++ {0.0} {} {3.HD11} 0.98155 0.06956 0.05806 ++ {0.0} {} 22.3769569397 7.2503 0 {} 0 94 {4.HN} 8.12134 0.03108 0.02659 ++ {0.0} {} {3.HD11} 0.86117 0.04842 0.04143 ++ {0.0} {} 21.8625602722 7.2623 0 {} 0 95 {5.HN} 7.69365 0.04297 0.08605 ++ {0.0} {} {4.HB1} 1.85396 0.04777 0.17211 ++ {0.0} {} 317.928985596 41.6642 0 {} 0 96 {10.HN} 8.35244 0.02878 0.03559 ++ {0.0} {} {9.HB1} 1.85415 0.07228 0.10326 ++ {0.0} {} 70.8919830322 20.7795 0 {} 0 97 {10.HN} 8.35215 0.03083 0.05437 ++ {0.0} {} {9.HB2} 1.75885 0.10397 0.13584 ++ {0.0} {} 180.814254761 31.8582 0 {} 0 98 {10.HN} 8.33617 0.03838 0.05375 ++ {0.0} {} {9.HD11} 0.93661 0.05802 0.08337 ++ {0.0} {} 142.554626465 25.9848 0 {} 0 99 {7.HN} 8.28802 0.03507 0.07464 ++ {0.0} {} {6.HB1} 1.82075 0.08391 0.18172 ++ {0.0} {} 170.864974976 33.0364 0 {} 0 100 {7.HN} 8.28812 0.02597 0.05041 ++ {0.0} {} {6.HG} 1.65962 0.06174 0.16190 ++ {0.0} {} 71.7710037231 20.9880 0 {} 0 101 {7.HN} 8.28535 0.03838 0.06623 ++ {0.0} {} {6.HD11} 0.89572 0.05802 0.10683 ++ {0.0} {} 78.8170318604 25.9848 0 {} 0 102 {13.HN} 7.63244 0.03111 0.04197 ++ {0.0} {} {12.HB1} 2.01690 0.06083 0.09256 ++ {0.0} {} 85.9477615356 27.6980 0 {} 0 103 {13.HN} 7.63318 0.04297 0.06749 ++ {0.0} {} {13.HB} 1.90689 0.04777 0.17211 ++ {0.0} {} 145.919082642 41.6642 0 {} 0 104 {13.HN} 7.63426 0.04775 0.09242 ++ {0.0} {} {14.HB1} 1.80787 0.11723 0.22155 ++ {0.0} {} 182.231552124 103.2380 0 {} 0 105 {13.HN} 7.63382 0.05117 0.13668 ++ {0.0} {} {13.HG12} 1.55966 0.07318 0.19179 ++ {0.0} {} 138.019348145 250.8430 0 {} 0 106 {13.HN} 7.62376 0.05117 0.13668 ++ {0.0} {} {12.HD2} 1.45965 0.07318 0.19179 ++ {0.0} {} 198.365158081 250.8430 0 {} 0 107 {13.HN} 7.63766 0.05001 0.05513 ++ {0.0} {} {13.HG11} 0.93906 0.06448 0.09528 ++ {0.0} {} 126.465415955 23.4876 0 {} 0 108 {13.HN} 7.63163 0.05001 0.05513 ++ {0.0} {} {13.HD11} 0.85811 0.06448 0.09528 ++ {0.0} {} 93.7732772827 23.4876 0 {} 0 109 {14.HN} 7.81664 0.03085 0.06769 ++ {0.0} {} {14.HB1} 1.79470 0.07229 0.14992 ++ {0.0} {} 341.780334473 67.5528 0 {} 0 110 {14.HN} 7.81812 0.03270 0.05032 ++ {0.0} {} {13.HB} 1.90807 0.04636 0.06339 ++ {0.0} {} 71.4381027222 20.5318 0 {} 0 111 {14.HN} 7.81722 0.03371 0.05619 ++ {0.0} {} {14.HB2} 1.60584 0.09067 0.12744 ++ {0.0} {} 146.882156372 25.8321 0 {} 0 112 {14.HN} 7.81566 0.03653 0.06018 ++ {0.0} {} {14.HD11} 0.89469 0.07010 0.14253 ++ {0.0} {} 155.688873291 27.0599 0 {} 0 113 {7.HN} 8.28862 0.03048 0.03812 ++ {0.0} {} {6.HA} 4.09221 0.07228 0.10326 ++ {0.0} {} 98.1500854492 15.8557 0 {} 0 114 {5.HN} 7.69626 0.04762 0.05553 ++ {0.0} {} {5.HA} 4.15371 0.11881 0.14796 ++ {0.0} {} 718.255004883 78.6803 0 {} 0 115 {14.HN} 7.81659 0.03300 0.05245 ++ {0.0} {} {13.HA} 4.15648 0.04120 0.06230 ++ {0.0} {} 40.9219360352 17.0421 0 {} 0 116 {10.HN} 8.33891 0.05500 0.07858 ++ {0.0} {} {7.HA} 3.95877 0.09072 0.26316 ++ {0.0} {} 568.107055664 83.7217 0 {} 0 117 {1.HT1} 7.96562 0.07723 0.14157 ++ {0.0} {} {1.HA} 4.77076 0.04300 0.08707 ++ {0.0} {} 56.2059440613 11.9812 0 {} 0 118 {4.HA} 3.95601 0.02636 0.05990 ++ {0.0} {} {2.HA} 4.95228 0.06583 0.06907 ++ {0.0} {} 25.2796878815 6.9955 0 {} 0 119 {3.HA} 4.00450 0.02288 0.04980 ++ {0.0} {} {2.HA} 4.95660 0.07025 0.06909 ++ {0.0} {} 23.7640666962 6.5368 0 {} 0 120 {2.HB1} 3.09379 0.07176 0.10582 ++ {0.0} {} {2.HA} 4.95458 0.06153 0.10668 ++ {0.0} {} 179.454925537 20.9096 0 {} 0 121 {2.HB2} 2.79053 0.03614 0.15385 ++ {0.0} {} {2.HA} 4.95975 0.06181 0.12454 ++ {0.0} {} 140.258407593 25.5015 0 {} 0 122 {1.HB} 1.87000 0.04069 0.14601 ++ {0.0} {} {2.HA} 4.95689 0.06126 0.08079 ++ {0.0} {} 41.3675994873 7.7994 0 {} 0 123 {3.HB2} 1.78477 0.02964 0.08767 ++ {0.0} {} {2.HA} 4.95384 0.05990 0.07950 ++ {0.0} {} 34.3967094421 9.5822 0 {} 0 124 {3.HG} 1.54163 0.08640 0.12215 ++ {0.0} {} {2.HA} 4.95392 0.06574 0.07780 ++ {0.0} {} 43.4491996765 5.0783 0 {} 0 125 {1.HG12} 1.45256 0.03714 0.06837 ++ {0.0} {} {2.HA} 4.95314 0.06406 0.10169 ++ {0.0} {} 30.4300251007 6.6206 0 {} 0 126 {14.HB1} 1.78665 0.05269 0.10051 ++ {0.0} {} {14.HA} 4.39740 0.04973 0.11409 ++ {0.0} {} 178.885635376 41.5407 0 {} 0 127 {14.HB2} 1.60482 0.05738 0.09997 ++ {0.0} {} {14.HA} 4.39714 0.05195 0.11277 ++ {0.0} {} 174.381744385 27.7059 0 {} 0 128 {12.HE2} 2.97252 0.05079 0.07130 ++ {0.0} {} {12.HA} 4.13159 0.07698 0.10617 ++ {0.0} {} 69.9489974976 10.6500 0 {} 0 129 {12.HB1} 2.01451 0.04881 0.12126 ++ {0.0} {} {12.HA} 4.14529 0.06833 0.15907 ++ {0.0} {} 500.352966309 82.4125 0 {} 0 130 {9.HD21} 0.89089 0.03054 0.06802 ++ {0.0} {} {10.HA} 3.90632 0.05092 0.13297 ++ {0.0} {} 114.281219482 125.3590 0 {} 0 131 {13.HB} 1.90114 0.08433 0.12047 ++ {0.0} {} {13.HA} 4.14892 0.09577 0.16915 ++ {0.0} {} 585.622619629 62.4505 0 {} 0 132 {4.HB2} 1.75191 0.06134 0.12201 ++ {0.0} {} {5.HA} 4.10854 0.04670 0.13200 ++ {0.0} {} 381.60949707 131.1410 0 {} 0 133 {9.HG} 1.66307 0.07728 0.11040 ++ {0.0} {} {8.HA} 4.03592 0.03950 0.05918 ++ {0.0} {} 130.166793823 13.2516 0 {} 0 134 {9.HB1} 1.84322 0.08433 0.12047 ++ {0.0} {} {9.HA} 4.10828 0.09577 0.16915 ++ {0.0} {} 930.600097656 62.4505 0 {} 0 135 {12.HB1} 2.01205 0.01704 0.06042 ++ {0.0} {} {11.HA} 3.91152 0.07971 0.11339 ++ {0.0} {} 11.3744506836 4.5993 0 {} 0 136 {11.HB1} 1.91588 0.06024 0.08605 ++ {0.0} {} {11.HA} 3.93167 0.07528 0.19200 ++ {0.0} {} 619.573242187 59.0182 0 {} 0 137 {11.HB2} 1.83262 0.08433 0.12047 ++ {0.0} {} {11.HA} 3.92844 0.08165 0.15832 ++ {0.0} {} 801.598815918 64.9299 0 {} 0 138 {3.HB2} 1.80566 0.10346 0.15489 ++ {0.0} {} {3.HA} 4.01840 0.06862 0.13493 ++ {0.0} {} 618.026306152 38.4296 0 {} 0 139 {3.HB1} 1.86381 0.08433 0.12047 ++ {0.0} {} {3.HA} 4.01614 0.08165 0.15832 ++ {0.0} {} 591.258483887 64.9299 0 {} 0 140 {11.HG1} 1.66976 0.10346 0.15489 ++ {0.0} {} {11.HA} 3.92215 0.06862 0.13493 ++ {0.0} {} 529.152038574 38.4296 0 {} 0 141 {6.HG} 1.65684 0.08433 0.12047 ++ {0.0} {} {6.HA} 4.10339 0.09960 0.19754 ++ {0.0} {} 663.102661133 38.6206 0 {} 0 142 {12.HG2} 1.62715 0.06134 0.12201 ++ {0.0} {} {12.HA} 4.13848 0.04670 0.13200 ++ {0.0} {} 150.624420166 131.1410 0 {} 0 143 {8.HB1} 1.48405 0.04004 0.21861 ++ {0.0} {} {8.HA} 4.03246 0.05122 0.15646 ++ {0.0} {} 520.165466309 145.4980 0 {} 0 144 {7.HB1} 1.48590 0.03614 0.05163 ++ {0.0} {} {7.HA} 3.93643 0.07725 0.17211 ++ {0.0} {} 1061.82373047 201.0020 0 {} 0 145 {10.HB1} 1.44523 0.06024 0.06435 ++ {0.0} {} {10.HA} 3.90895 0.08817 0.16273 ++ {0.0} {} 1285.94689941 161.4560 0 {} 0 146 {13.HG12} 1.33335 0.07728 0.11040 ++ {0.0} {} {13.HA} 4.15784 0.03950 0.05918 ++ {0.0} {} 67.455909729 13.2516 0 {} 0 147 {13.HG12} 1.37394 0.06024 0.04938 ++ {0.0} {} {11.HA} 3.92178 0.08817 0.13482 ++ {0.0} {} 112.787963867 161.4560 0 {} 0 148 {13.HD11} 0.84943 0.03231 0.08605 ++ {0.0} {} {13.HA} 4.15181 0.06428 0.41952 ++ {0.0} {} 95.269241333 129.8070 0 {} 0 149 {9.HD11} 0.92295 0.03231 0.08605 ++ {0.0} {} {9.HA} 4.14112 0.06428 0.41952 ++ {0.0} {} 389.67855835 129.8070 0 {} 0 150 {9.HD11} 0.96198 0.05593 0.05848 ++ {0.0} {} {9.HA} 4.11944 0.09133 0.12615 ++ {0.0} {} 478.449859619 96.3300 0 {} 0 151 {9.HD11} 0.94416 0.05593 0.14625 ++ {0.0} {} {7.HA} 3.97185 0.09133 0.17493 ++ {0.0} {} 356.500335693 96.3300 0 {} 0 152 {3.HD21} 0.86057 0.03231 0.08605 ++ {0.0} {} {3.HA} 4.01920 0.06428 0.41952 ++ {0.0} {} 403.327270508 129.8070 0 {} 0 153 {9.HD11} 0.93767 0.03054 0.06802 ++ {0.0} {} {10.HA} 3.89777 0.05092 0.13297 ++ {0.0} {} 70.8069152832 125.3590 0 {} 0 154 {13.HG21} 0.93322 0.03054 0.06802 ++ {0.0} {} {14.HA} 4.40042 0.05092 0.13297 ++ {0.0} {} 36.9127388 125.3590 0 {} 0 155 {14.HD21} 0.88866 0.03054 0.06802 ++ {0.0} {} {14.HA} 4.39828 0.05092 0.13297 ++ {0.0} {} 373.787200928 125.3590 0 {} 0 156 {5.HB1} 1.45561 0.06134 0.12201 ++ {0.0} {} {5.HA} 4.16201 0.04670 0.13200 ++ {0.0} {} 592.458374023 131.1410 0 {} 0 157 {13.HG21} 0.90873 0.01439 0.05608 ++ {0.0} {} {12.HE2} 2.98036 0.04824 0.07712 ++ {0.0} {} 23.362159729 12.6756 0 {} 0 158 {13.HG21} 0.95542 0.03562 0.05089 ++ {0.0} {} {11.HE2} 2.98145 0.04347 0.06577 ++ {0.0} {} 30.9240036011 13.6569 0 {} 0 159 {1.HG12} 1.45298 0.03074 0.05857 ++ {0.0} {} {2.HB1} 3.10892 0.07268 0.13489 ++ {0.0} {} 125.795066833 28.2347 0 {} 0 160 {12.HD2} 1.47089 0.08305 0.15994 ++ {0.0} {} {12.HE2} 2.96231 0.08523 0.16619 ++ {0.0} {} 296.133666992 22.5111 0 {} 0 161 {1.HG12} 1.45318 0.03131 0.05470 ++ {0.0} {} {2.HB2} 2.80176 0.05742 0.12006 ++ {0.0} {} 61.5058517456 19.3813 0 {} 0 162 {12.HG2} 1.66840 0.07453 0.29399 ++ {0.0} {} {12.HE2} 2.95760 0.09706 0.17530 ++ {0.0} {} 563.064025879 46.0299 0 {} 0 163 {4.HG2} 1.61976 0.10080 0.15489 ++ {0.0} {} {4.HE2} 2.98676 0.06348 0.09410 ++ {0.0} {} 487.635375977 10.3336 0 {} 0 164 {11.HB1} 1.90651 0.06024 0.08605 ++ {0.0} {} {11.HE1} 2.97445 0.09153 0.10572 ++ {0.0} {} 102.970527649 8.4978 0 {} 0 165 {4.HB1} 1.85027 0.07666 0.10952 ++ {0.0} {} {4.HE1} 2.98924 0.10014 0.12080 ++ {0.0} {} 144.854736328 9.6933 0 {} 0 166 {12.HB1} 2.00963 0.10080 0.15489 ++ {0.0} {} {12.HE2} 2.98008 0.06348 0.09410 ++ {0.0} {} 130.098220825 10.3336 0 {} 0 167 {14.HG} 1.78649 0.06408 0.18897 ++ {0.0} {} {14.HD11} 0.89391 0.07530 0.21331 ++ {0.0} {} 2316.81225586 272.2350 0 {} 0 168 {3.HG} 1.54336 0.06024 0.08605 ++ {0.0} {} {3.HD21} 0.85558 0.07846 0.12660 ++ {0.0} {} 431.494049072 50.0030 0 {} 0 169 {14.HD21} 0.88316 0.03330 0.23739 ++ {0.0} {} {14.HG} 1.79593 0.08021 0.22708 ++ {0.0} {} 1908.21875 341.7280 0 {} 0 170 {14.HB2} 1.61143 0.06784 0.12047 ++ {0.0} {} {14.HD21} 0.89186 0.05579 0.13463 ++ {0.0} {} 540.313903809 84.0258 0 {} 0 171 {13.HB} 1.89876 0.03344 0.07945 ++ {0.0} {} {14.HD11} 0.84821 0.06189 0.11995 ++ {0.0} {} 127.815322876 84.7570 0 {} 0 172 {13.HB} 1.93357 0.03344 0.07945 ++ {0.0} {} {13.HG21} 0.94847 0.06189 0.11995 ++ {0.0} {} 288.610046387 84.7570 0 {} 0 173 {3.HG} 1.54453 0.08433 0.12047 ++ {0.0} {} {3.HB1} 1.88634 0.09599 0.15655 ++ {0.0} {} 1037.97290039 75.1248 0 {} 0 174 {1.HG12} 1.45399 0.10843 0.15489 ++ {0.0} {} {1.HB} 1.83561 0.10952 0.15646 ++ {0.0} {} 843.047180176 40.2854 0 {} 0 175 {2.HB1} 3.08563 0.04237 0.05945 ++ {0.0} {} {1.HG12} 1.45501 0.05217 0.07182 ++ {0.0} {} 67.2367019653 19.7400 0 {} 0 176 {12.HE2} 2.97229 0.09274 0.12193 ++ {0.0} {} {12.HD2} 1.45763 0.08242 0.11859 ++ {0.0} {} 328.518859863 23.2129 0 {} 0 177 {2.HB2} 2.80316 0.03614 0.05163 ++ {0.0} {} {1.HG12} 1.45614 0.05146 0.05487 ++ {0.0} {} 49.6234931946 13.9080 0 {} 0 178 {12.HE1} 2.99352 0.07403 0.12954 ++ {0.0} {} {12.HG2} 1.61250 0.04873 0.09831 ++ {0.0} {} 166.877243042 44.9837 0 {} 0 179 {4.HE1} 3.00213 0.07403 0.12954 ++ {0.0} {} {4.HB2} 1.72816 0.04873 0.09831 ++ {0.0} {} 229.002746582 44.9837 0 {} 0 180 {11.HE2} 2.94763 0.07403 0.12954 ++ {0.0} {} {11.HG2} 1.68685 0.04873 0.09831 ++ {0.0} {} 401.026123047 44.9837 0 {} 0 181 {6.HA} 4.09437 0.06024 0.08605 ++ {0.0} {} {6.HD11} 0.91979 0.11184 0.17434 ++ {0.0} {} 595.256835937 46.7386 0 {} 0 182 {6.HA} 4.09437 0.06024 0.08605 ++ {0.0} {} {6.HD11} 0.91979 0.11184 0.17434 ++ {0.0} {} 595.256835937 46.7386 0 {} 0 183 {13.HA} 4.13954 0.06024 0.08605 ++ {0.0} {} {13.HD11} 0.84750 0.11184 0.17434 ++ {0.0} {} 214.916442871 46.7386 0 {} 0 184 {13.HA} 4.14844 0.04968 0.12047 ++ {0.0} {} {13.HG21} 0.93000 0.04891 0.12195 ++ {0.0} {} 173.889785767 63.9432 0 {} 0 185 {3.HA} 4.00646 0.04968 0.12047 ++ {0.0} {} {3.HD21} 0.86391 0.04891 0.12195 ++ {0.0} {} 269.828155518 63.9432 0 {} 0 186 {10.HA} 3.89745 0.03056 0.09200 ++ {0.0} {} {9.HD21} 0.89439 0.11159 0.16456 ++ {0.0} {} 201.953903198 27.2599 0 {} 0 187 {3.HA} 4.00518 0.04484 0.06366 ++ {0.0} {} {3.HD11} 0.96905 0.03309 0.08851 ++ {0.0} {} 41.3890037537 19.3506 0 {} 0 188 {5.HA} 4.15480 0.04612 0.07017 ++ {0.0} {} {5.HB1} 1.47045 0.05645 0.13550 ++ {0.0} {} 341.568756104 48.7509 0 {} 0 189 {12.HA} 4.14733 0.03866 0.03540 ++ {0.0} {} {13.HG12} 1.34039 0.05101 0.04754 ++ {0.0} {} 39.3448524475 12.1598 0 {} 0 190 {8.HA} 4.02832 0.03317 0.14081 ++ {0.0} {} {7.HB1} 1.48863 0.05269 0.17873 ++ {0.0} {} 318.320892334 89.3786 0 {} 0 191 {4.HA} 3.92631 0.05405 0.12047 ++ {0.0} {} {4.HD2} 1.40011 0.08891 0.24095 ++ {0.0} {} 463.972076416 201.7140 0 {} 0 192 {6.HA} 4.08056 0.04907 0.08700 ++ {0.0} {} {6.HG} 1.67215 0.11596 0.17211 ++ {0.0} {} 335.851043701 43.9021 0 {} 0 193 {8.HA} 4.01723 0.05292 0.08005 ++ {0.0} {} {9.HG} 1.66893 0.09530 0.15646 ++ {0.0} {} 217.480377197 25.3711 0 {} 0 194 {9.HA} 4.09711 0.04796 0.08471 ++ {0.0} {} {9.HB2} 1.75949 0.12047 0.17211 ++ {0.0} {} 534.752319336 51.4691 0 {} 0 195 {12.HA} 4.14620 0.04612 0.07017 ++ {0.0} {} {12.HG1} 1.59231 0.05645 0.13550 ++ {0.0} {} 84.9773025513 48.7509 0 {} 0 196 {13.HA} 4.14439 0.03433 0.05664 ++ {0.0} {} {13.HB} 1.90842 0.05356 0.10326 ++ {0.0} {} 125.984985352 37.0965 0 {} 0 197 {12.HA} 4.13212 0.04563 0.08993 ++ {0.0} {} {12.HB1} 2.01661 0.06594 0.13110 ++ {0.0} {} 293.698883057 58.8844 0 {} 0 198 {3.HA} 4.01122 0.04206 0.08605 ++ {0.0} {} {3.HB2} 1.82513 0.13467 0.23264 ++ {0.0} {} 425.18661499 41.8871 0 {} 0 199 {11.HA} 3.92773 0.05624 0.12877 ++ {0.0} {} {11.HB1} 1.91293 0.12047 0.17211 ++ {0.0} {} 984.295410156 79.9146 0 {} 0 200 {11.HA} 3.91267 0.05624 0.12877 ++ {0.0} {} {11.HB2} 1.83238 0.12047 0.17211 ++ {0.0} {} 962.387329102 79.9146 0 {} 0 201 {11.HA} 3.91062 0.04907 0.08700 ++ {0.0} {} {11.HG1} 1.66595 0.11596 0.17211 ++ {0.0} {} 442.496459961 43.9021 0 {} 0 202 {11.HA} 3.92416 0.05405 0.12047 ++ {0.0} {} {12.HD1} 1.48066 0.08891 0.24095 ++ {0.0} {} 1750.09936523 201.7140 0 {} 0 203 {2.HB1} 3.09162 0.07556 0.13106 ++ {0.0} {} {2.HB2} 2.80033 0.07370 0.15738 ++ {0.0} {} 829.194641113 85.0302 0 {} 0 204 {2.HB2} 2.80978 0.05826 0.08323 ++ {0.0} {} {2.HB1} 3.11029 0.07605 0.15417 ++ {0.0} {} 631.683105469 89.8753 0 {} 0 205 {14.HB2} 1.61192 0.03614 0.05163 ++ {0.0} {} {12.HB1} 2.01588 0.04175 0.05841 ++ {0.0} {} 37.0704689026 21.6110 0 {} 0 206 {12.HB2} 1.70383 0.03614 0.05163 ++ {0.0} {} {12.HB1} 2.01588 0.04175 0.05841 ++ {0.0} {} 51.1095848083 21.6110 0 {} 0 207 {12.HA} 4.12128 0.04968 0.10890 ++ {0.0} {} {12.HN} 7.56267 0.04342 0.11896 ++ {0.0} {} 70.7885513306 23.5320 0 {} 0 208 {11.HA} 3.89181 0.04446 0.08682 ++ {0.0} {} {12.HN} 7.56325 0.04226 0.10269 ++ {0.0} {} 43.2220001221 17.6345 0 {} 0 209 {11.HE2} 2.93629 0.04889 0.08408 ++ {0.0} {} {11.HZ1} 7.46348 0.05942 0.12614 ++ {0.0} {} 337.509765625 43.3399 0 {} 0 210 {12.HE1} 2.98778 0.07735 0.11050 ++ {0.0} {} {12.HZ1} 7.49130 0.06455 0.11405 ++ {0.0} {} 370.179321289 47.6569 0 {} 0 211 {4.HE1} 3.00522 0.04889 0.08408 ++ {0.0} {} {4.HZ1} 7.43512 0.05942 0.12614 ++ {0.0} {} 272.968261719 43.3399 0 {} 0 212 {11.HA} 3.89740 0.04671 0.07910 ++ {0.0} {} {13.HN} 7.65209 0.05854 0.09296 ++ {0.0} {} 95.6248550415 39.5252 0 {} 0 213 {7.HA} 3.93063 0.04671 0.10437 ++ {0.0} {} {8.HN} 7.71790 0.05854 0.12256 ++ {0.0} {} 251.54725647 39.5252 0 {} 0 214 {13.HA} 4.14263 0.05123 0.05928 ++ {0.0} {} {14.HN} 7.83376 0.05263 0.13645 ++ {0.0} {} 75.1413650513 41.0860 0 {} 0 215 {6.HA} 4.09173 0.06921 0.12047 ++ {0.0} {} {6.HN} 7.73620 0.06659 0.13506 ++ {0.0} {} 366.787475586 39.4555 0 {} 0 216 {6.HA} 4.09173 0.06921 0.12047 ++ {0.0} {} {6.HN} 7.73620 0.06659 0.13506 ++ {0.0} {} 366.787475586 39.4555 0 {} 0 217 {6.HA} 4.09173 0.06921 0.12047 ++ {0.0} {} {6.HN} 7.73620 0.06659 0.13506 ++ {0.0} {} 366.787475586 39.4555 0 {} 0 218 {5.HA} 4.14861 0.02806 0.07760 ++ {0.0} {} {5.HN} 7.69461 0.09712 0.13599 ++ {0.0} {} 220.458984375 27.2377 0 {} 0 219 {6.HA} 4.09173 0.06921 0.12047 ++ {0.0} {} {6.HN} 7.73620 0.06659 0.13506 ++ {0.0} {} 366.787475586 39.4555 0 {} 0 220 {8.HA} 4.02008 0.05123 0.08605 ++ {0.0} {} {8.HN} 7.72208 0.05263 0.11011 ++ {0.0} {} 262.577697754 41.0860 0 {} 0 221 {11.HA} 3.89683 0.05381 0.10100 ++ {0.0} {} {14.HN} 7.83671 0.06905 0.11352 ++ {0.0} {} 82.9549407959 13.5071 0 {} 0 222 {11.HA} 3.90088 0.03671 0.13443 ++ {0.0} {} {11.HN} 7.97446 0.04393 0.14059 ++ {0.0} {} 102.85370636 41.4128 0 {} 0 223 {3.HA} 4.02244 0.04101 0.06434 ++ {0.0} {} {1.HT1} 7.96905 0.04686 0.09926 ++ {0.0} {} 30.7958126068 8.9486 0 {} 0 224 {4.HA} 3.92991 0.03307 0.08705 ++ {0.0} {} {4.HN} 8.14596 0.05246 0.10978 ++ {0.0} {} 107.337753296 34.6112 0 {} 0 225 {7.HA} 3.95295 0.03052 0.06848 ++ {0.0} {} {10.HN} 8.35382 0.04963 0.16027 ++ {0.0} {} 281.346008301 79.6378 0 {} 0 226 {10.HA} 3.88048 0.01758 0.07294 ++ {0.0} {} {10.HN} 8.37131 0.05701 0.11553 ++ {0.0} {} 73.897605896 35.3649 0 {} 0 227 {4.HA} 3.94031 0.04683 0.06555 ++ {0.0} {} {3.HN} 8.54336 0.04444 0.07444 ++ {0.0} {} 24.026517868 17.2473 0 {} 0 228 {9.HA} 4.10258 0.05224 0.08051 ++ {0.0} {} {10.HN} 8.38208 0.10602 0.10073 ++ {0.0} {} 77.3667831421 9.3476 0 {} 0 229 {3.HA} 4.00765 0.05373 0.06296 ++ {0.0} {} {4.HN} 8.14529 0.05070 0.10293 ++ {0.0} {} 39.4537239075 7.5204 0 {} 0 230 {2.HB1} 3.09229 0.07622 0.12862 ++ {0.0} {} {2.HN} 8.35957 0.04593 0.12357 ++ {0.0} {} 112.013793945 19.0514 0 {} 0 231 {2.HB2} 2.77581 0.01340 0.03394 ++ {0.0} {} {2.HN} 8.36427 0.04610 0.12521 ++ {0.0} {} 35.7865638733 20.2375 0 {} 0 232 {2.HB2} 2.81558 0.01340 0.04334 ++ {0.0} {} {2.HN} 8.36244 0.04610 0.12338 ++ {0.0} {} 42.3949241638 20.2375 0 {} 0 233 {2.HB2} 2.78952 0.01273 0.09460 ++ {0.0} {} {3.HN} 8.54492 0.05240 0.09479 ++ {0.0} {} 12.3155937195 8.1101 0 {} 0 234 {12.HB1} 2.01641 0.04722 0.08941 ++ {0.0} {} {13.HN} 7.64809 0.04509 0.10220 ++ {0.0} {} 79.3833465576 48.6947 0 {} 0 235 {12.HB1} 2.01226 0.04722 0.08941 ++ {0.0} {} {12.HN} 7.56234 0.04509 0.10220 ++ {0.0} {} 163.528198242 48.6947 0 {} 0 236 {13.HB} 1.90413 0.07773 0.12043 ++ {0.0} {} {13.HN} 7.66936 0.07592 0.10768 ++ {0.0} {} 336.481079102 22.8054 0 {} 0 237 {12.HB2} 1.68436 0.07773 0.12043 ++ {0.0} {} {12.HN} 7.55636 0.07592 0.10768 ++ {0.0} {} 140.964233398 22.8054 0 {} 0 238 {12.HD1} 1.45238 0.06236 0.06423 ++ {0.0} {} {12.HN} 7.56017 0.04509 0.04701 ++ {0.0} {} 47.2623825073 13.5641 0 {} 0 239 {12.HG1} 1.62731 0.07773 0.12043 ++ {0.0} {} {12.HN} 7.55170 0.07592 0.10768 ++ {0.0} {} 119.640228271 22.8054 0 {} 0 240 {11.HB2} 1.82720 0.04309 0.05716 ++ {0.0} {} {12.HN} 7.56364 0.03934 0.01758 ++ {0.0} {} 23.1833209991 8.3617 0 {} 0 241 {11.HB1} 1.91102 0.07666 0.10952 ++ {0.0} {} {12.HN} 7.56063 0.01837 0.03754 ++ {0.0} {} 61.521522522 12.1249 0 {} 0 242 {6.HB1} 1.82005 0.08433 0.12047 ++ {0.0} {} {6.HN} 7.73411 0.05690 0.17211 ++ {0.0} {} 771.751647949 69.0241 0 {} 0 243 {6.HB1} 1.82005 0.08433 0.12047 ++ {0.0} {} {6.HN} 7.73411 0.05690 0.17211 ++ {0.0} {} 771.751647949 69.0241 0 {} 0 244 {9.HB2} 1.75815 0.08200 0.11714 ++ {0.0} {} {9.HN} 7.73608 0.05465 0.11000 ++ {0.0} {} 497.044250488 33.2830 0 {} 0 245 {8.HB1} 1.48216 0.03878 0.12961 ++ {0.0} {} {8.HN} 7.71953 0.05349 0.17414 ++ {0.0} {} 725.420959473 200.0390 0 {} 0 246 {13.HG12} 1.33477 0.06638 0.05996 ++ {0.0} {} {13.HN} 7.65710 0.04495 0.04108 ++ {0.0} {} 46.2392654419 11.9568 0 {} 0 247 {13.HG11} 1.56181 0.07288 0.08524 ++ {0.0} {} {13.HN} 7.65484 0.05273 0.06172 ++ {0.0} {} 118.44203949 15.6538 0 {} 0 248 {6.HG} 1.65222 0.08200 0.11714 ++ {0.0} {} {6.HN} 7.73409 0.05465 0.11000 ++ {0.0} {} 258.619842529 33.2830 0 {} 0 249 {13.HB} 1.90106 0.08433 0.08744 ++ {0.0} {} {14.HN} 7.83582 0.05690 0.10447 ++ {0.0} {} 137.756378174 69.0241 0 {} 0 250 {14.HB1} 1.78735 0.05939 0.12562 ++ {0.0} {} {14.HN} 7.84049 0.06820 0.13652 ++ {0.0} {} 319.864135742 48.5764 0 {} 0 251 {14.HB2} 1.60154 0.06214 0.09420 ++ {0.0} {} {14.HN} 7.83850 0.05703 0.08327 ++ {0.0} {} 125.392036438 18.9648 0 {} 0 252 {12.HD2} 1.48040 0.04361 0.09636 ++ {0.0} {} {11.HN} 7.97790 0.04668 0.10430 ++ {0.0} {} 63.2795562744 44.1778 0 {} 0 253 {12.HD1} 1.44717 0.04361 0.09636 ++ {0.0} {} {11.HN} 7.96992 0.04668 0.10430 ++ {0.0} {} 158.974197388 44.1778 0 {} 0 254 {11.HG1} 1.66961 0.05078 0.15332 ++ {0.0} {} {11.HN} 7.97076 0.04400 0.08014 ++ {0.0} {} 72.6244735718 20.8267 0 {} 0 255 {11.HB2} 1.82527 0.07542 0.11971 ++ {0.0} {} {11.HN} 7.96842 0.04675 0.06725 ++ {0.0} {} 137.89100647 23.1219 0 {} 0 256 {11.HB1} 1.91802 0.05569 0.11024 ++ {0.0} {} {11.HN} 7.97034 0.04428 0.10330 ++ {0.0} {} 75.1318893433 20.4350 0 {} 0 257 {4.HB1} 1.86290 0.09230 0.18730 ++ {0.0} {} {4.HN} 8.14454 0.05366 0.10140 ++ {0.0} {} 384.119384766 36.9109 0 {} 0 258 {4.HB2} 1.71466 0.03972 0.06322 ++ {0.0} {} {4.HN} 8.14611 0.05432 0.10446 ++ {0.0} {} 41.7770614624 12.6115 0 {} 0 259 {3.HG} 1.55607 0.03929 0.08736 ++ {0.0} {} {4.HN} 8.14842 0.04787 0.04858 ++ {0.0} {} 32.958896637 13.1820 0 {} 0 260 {3.HG} 1.56230 0.07872 0.07017 ++ {0.0} {} {2.HN} 8.35632 0.05229 0.09031 ++ {0.0} {} 50.1227111816 14.8737 0 {} 0 261 {11.HB1} 1.93773 0.05794 0.08854 ++ {0.0} {} {10.HN} 8.35685 0.04774 0.12496 ++ {0.0} {} 64.3315658569 13.7020 0 {} 0 262 {9.HB1} 1.84953 0.06745 0.09274 ++ {0.0} {} {10.HN} 8.37864 0.04685 0.06391 ++ {0.0} {} 88.8531112671 20.4253 0 {} 0 263 {9.HB2} 1.74833 0.06346 0.09586 ++ {0.0} {} {10.HN} 8.37097 0.06153 0.10878 ++ {0.0} {} 159.986785889 24.0813 0 {} 0 264 {6.HB2} 1.81422 0.06745 0.09274 ++ {0.0} {} {7.HN} 8.31283 0.04685 0.06391 ++ {0.0} {} 99.9336242676 20.4253 0 {} 0 265 {6.HG} 1.64929 0.03110 0.09470 ++ {0.0} {} {7.HN} 8.30855 0.05088 0.11442 ++ {0.0} {} 46.904800415 13.8433 0 {} 0 266 {3.HB1} 1.87269 0.03216 0.11228 ++ {0.0} {} {3.HN} 8.55297 0.04471 0.12113 ++ {0.0} {} 57.641040802 21.2857 0 {} 0 267 {3.HB2} 1.78020 0.02854 0.12001 ++ {0.0} {} {3.HN} 8.54669 0.04631 0.12524 ++ {0.0} {} 103.031188965 26.8110 0 {} 0 268 {3.HG} 1.53918 0.06304 0.09160 ++ {0.0} {} {3.HN} 8.54251 0.04730 0.10188 ++ {0.0} {} 75.4774703979 14.9514 0 {} 0 269 {4.HD1} 1.45553 0.02532 0.06666 ++ {0.0} {} {3.HN} 8.53012 0.06329 0.17675 ++ {0.0} {} 23.8038444519 83.1944 0 {} 0 270 {7.HB1} 1.48880 0.03611 0.09404 ++ {0.0} {} {7.HN} 8.30915 0.05129 0.12606 ++ {0.0} {} 348.095855713 108.7470 0 {} 0 271 {13.HG21} 0.93109 0.02271 0.04010 ++ {0.0} {} {13.HN} 7.65484 0.04747 0.10633 ++ {0.0} {} 62.8748054504 30.6089 0 {} 0 272 {9.HD11} 0.91724 0.02891 0.05163 ++ {0.0} {} {9.HN} 7.73461 0.02964 0.15646 ++ {0.0} {} 84.2989654541 36.7982 0 {} 0 273 {9.HD21} 0.87362 0.02891 0.05163 ++ {0.0} {} {8.HN} 7.73860 0.02964 0.15646 ++ {0.0} {} 67.4717102051 36.7982 0 {} 0 274 {3.HD11} 0.95658 0.02891 0.05163 ++ {0.0} {} {5.HN} 7.73882 0.02964 0.15646 ++ {0.0} {} 51.2507476807 36.7982 0 {} 0 275 {13.HG21} 0.92930 0.00972 0.02765 ++ {0.0} {} {14.HN} 7.84192 0.06898 0.10973 ++ {0.0} {} 37.4443817139 18.3598 0 {} 0 276 {14.HD21} 0.88438 0.02584 0.05163 ++ {0.0} {} {14.HN} 7.83908 0.06847 0.12140 ++ {0.0} {} 121.852035522 39.1355 0 {} 0 277 {3.HD21} 0.86045 0.02918 0.04420 ++ {0.0} {} {3.HN} 8.53864 0.04643 0.06693 ++ {0.0} {} 73.7991409302 23.2500 0 {} 0 278 {3.HD11} 0.98663 0.03477 0.05817 ++ {0.0} {} {3.HN} 8.53947 0.04779 0.06303 ++ {0.0} {} 64.7556304932 19.0690 0 {} 0 279 {9.HD11} 0.95168 0.01311 0.04682 ++ {0.0} {} {10.HN} 8.36000 0.05187 0.09245 ++ {0.0} {} 52.1499786377 25.4435 0 {} 0 280 {9.HD21} 0.87192 0.03614 0.05163 ++ {0.0} {} {10.HN} 8.33988 0.06387 0.09356 ++ {0.0} {} 76.5427093506 19.7454 0 {} 0 281 {9.HD11} 0.90931 0.03614 0.05163 ++ {0.0} {} {10.HN} 8.36182 0.06387 0.09356 ++ {0.0} {} 104.452972412 19.7454 0 {} 0 282 {3.HD21} 0.86080 0.02806 0.05879 ++ {0.0} {} {4.HN} 8.14489 0.04722 0.09350 ++ {0.0} {} 24.5177612305 9.3622 0 {} 0 283 {3.HD11} 0.98687 0.02351 0.05124 ++ {0.0} {} {4.HN} 8.14490 0.04495 0.07563 ++ {0.0} {} 12.6545982361 7.0222 0 {} 0 284 {12.HD2} 1.46185 0.02271 0.08675 ++ {0.0} {} {12.HZ1} 7.46169 0.04747 0.07142 ++ {0.0} {} 14.9081125259 30.6089 0 {} 0 285 {12.HB2} 1.67980 0.07773 0.13141 ++ {0.0} {} {12.HZ1} 7.45996 0.07592 0.11608 ++ {0.0} {} 227.855041504 22.8054 0 {} 0 286 {4.HG2} 1.60856 0.03929 0.10172 ++ {0.0} {} {4.HN} 8.14404 0.04787 0.09520 ++ {0.0} {} 48.1226234436 13.1820 0 {} 0 287 {4.HD2} 1.45453 0.07872 0.12974 ++ {0.0} {} {4.HN} 8.14156 0.05229 0.06806 ++ {0.0} {} 94.2372360229 14.8737 0 {} 0 288 {10.HB1} 1.44640 0.02532 0.06874 ++ {0.0} {} {10.HN} 8.37018 0.06329 0.18812 ++ {0.0} {} 286.21963501 83.1944 0 {} 0 289 {13.HG21} 0.92881 0.02271 0.08583 ++ {0.0} {} {12.HN} 7.55844 0.04747 0.09527 ++ {0.0} {} 17.1127605438 30.6089 0 {} 0 290 {2.HB1} 3.07836 0.02286 0.05531 ++ {0.0} {} {5.HN} 7.70023 0.08160 0.10736 ++ {0.0} {} 23.1819725037 5.5653 0 {} 0 291 {2.HB1} 3.11753 0.02286 0.04959 ++ {0.0} {} {5.HN} 7.70548 0.08160 0.10443 ++ {0.0} {} 22.1551876068 5.5653 0 {} 0 292 {2.HB2} 2.79915 0.02966 0.06926 ++ {0.0} {} {5.HN} 7.69202 0.06888 0.11754 ++ {0.0} {} 24.3772296906 6.5478 0 {} 0 293 {3.HA} 4.00627 0.04683 0.06489 ++ {0.0} {} {3.HN} 8.54179 0.04444 0.06211 ++ {0.0} {} 51.7497024536 17.2473 0 {} 0 294 {6.HA} 4.08253 0.05224 0.06448 ++ {0.0} {} {7.HN} 8.30873 0.09497 0.08356 ++ {0.0} {} 50.3725166321 9.3476 0 {} 0 295 {2.HB1} 3.09527 0.06151 0.08249 ++ {0.0} {} {3.HN} 8.54481 0.04741 0.07365 ++ {0.0} {} 29.6061325073 5.7423 0 {} 0 296 {10.HN} 8.32607 0.02259 0.05641 ++ {0.0} {} {11.HB1} 1.94366 0.04447 0.09443 ++ {0.0} {} 0.0 15.7509 0 {} 0 297 {9.HA} 4.09393 0.06620 0.06371 ++ {0.0} {} {12.HN} 7.54871 0.06004 0.05619 ++ {0.0} {} 0.0 3.1995 0 {} 0 298 {13.HN} 7.63358 0.03286 0.04694 ++ {0.0} {} {10.HA} 3.90042 0.07653 0.07887 ++ {0.0} {} 0.0 6.9745 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 . . . 4.696 . . 30482 2 2 . . H 1 H . . 8002.124 Hz . . . 4.696 . . 30482 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 30482 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1Hx 13Cy 13Chsqc200.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 {14.HG} 1.80066 0.04518 0.06454 ++ {0.0} {} {14.CG} 27.28825 0.84385 1.19993 ++ {0.0} {} 0.0 9.2941 0 {} 0 1 {2.HA} 4.96177 0.04860 0.04948 ++ {0.0} {} {2.CA} 51.89517 0.85066 0.90917 ++ {0.0} {} 0.0 4.6152 0 {} 0 2 {14.HA} 4.41231 0.01506 0.02151 ++ {0.0} {} {14.CA} 53.94999 1.00657 1.20791 ++ {0.0} {} 0.0 5.3723 0 {} 0 3 {5.HA} 4.17587 0.03482 0.04536 ++ {0.0} {} {5.CA} 54.67011 1.11548 1.33538 ++ {0.0} {} 0.0 5.3087 0 {} 0 4 {8.HA} 4.04423 0.04214 0.04362 ++ {0.0} {} {8.CA} 55.14719 0.99016 1.05671 ++ {0.0} {} 0.0 4.6074 0 {} 0 5 {7.HA} 3.94304 0.04506 0.06438 ++ {0.0} {} {7.CA} 55.39268 1.00283 1.35457 ++ {0.0} {} 0.0 6.6195 0 {} 0 6 {13.HA} 4.16734 0.03948 0.04810 ++ {0.0} {} {13.CA} 62.37327 0.94447 1.33354 ++ {0.0} {} 0.0 7.3083 0 {} 0 7 {4.HA} 3.96890 0.05360 0.07207 ++ {0.0} {} {4.CA} 60.07392 0.83200 1.28965 ++ {0.0} {} 0.0 9.5519 0 {} 0 8 {11.HA} 3.92615 0.04804 0.05824 ++ {0.0} {} {11.CA} 59.14664 1.41613 2.01002 ++ {0.0} {} 0.0 6.0703 0 {} 0 9 {12.HA} 4.16421 0.02711 0.03872 ++ {0.0} {} {12.CA} 58.34019 0.98157 1.39557 ++ {0.0} {} 0.0 7.4327 0 {} 0 10 {9.HA} 4.12958 0.05722 0.08175 ++ {0.0} {} {9.CA} 57.86201 1.09970 1.96750 ++ {0.0} {} 0.0 10.3211 0 {} 0 11 {3.HA} 4.03840 0.01369 0.01956 ++ {0.0} {} {3.CA} 58.04481 1.15552 1.27987 ++ {0.0} {} 0.0 4.8160 0 {} 0 12 {} 4.02888 0.02711 0.03872 ++ {0.0} {} {} 58.03110 0.77746 0.95550 ++ {0.0} {} 0.0 5.5743 -1 {} 0 13 {6.HA} 4.10969 0.05338 0.05494 ++ {0.0} {} {6.CA} 57.82598 0.69668 0.75052 ++ {0.0} {} 0.0 9.3092 0 {} 0 14 {10.HA} 3.90246 0.01506 0.02151 ++ {0.0} {} {10.CA} 55.39209 0.46989 0.28774 ++ {0.0} {} 0.0 4.9608 0 {} 0 15 {} 3.00583 0.08283 0.13564 ++ {0.0} {} {} 42.24309 0.62570 1.29839 ++ {0.0} {} 0.0 30.2031 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 . . . 4.696 . . 30482 3 2 . . C 13 CA . . 20831.980 Hz . . . 74.585 . . 30482 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 30482 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '2D 1H-13C 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 15Hhsqc700_1.nv 6009.61572266 2000.0 500.131988525 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 {3.HN} 8.52505 0.07775 0.05567 ++ {0.0} {} {3.N} 124.46751 0.95550 0.65226 ++ {0.0} {} 0.0 7.4391 0 {} 0 1 {10.HN} 8.36473 0.03982 0.11727 ++ {0.0} {} {10.N} 120.76748 0.84877 1.04206 ++ {0.0} {} 0.0 11.5138 0 {} 0 2 {7.HN} 8.30471 0.03982 0.11727 ++ {0.0} {} {7.N} 120.99969 0.84877 1.04206 ++ {0.0} {} 0.0 11.5138 0 {} 0 3 {2.HN} 8.33806 0.06222 0.03930 ++ {0.0} {} {2.N} 123.82861 0.81066 0.46789 ++ {0.0} {} 0.0 5.6521 0 {} 0 4 {4.HN} 8.12943 0.06048 0.06962 ++ {0.0} {} {4.N} 118.07249 1.43877 1.64849 ++ {0.0} {} 0.0 9.6441 0 {} 0 5 {11.HN} 7.96157 0.07981 0.08523 ++ {0.0} {} {11.N} 114.27688 0.88964 0.99929 ++ {0.0} {} 0.0 8.8282 0 {} 0 6 {14.HN} 7.82215 0.07412 0.08139 ++ {0.0} {} {14.N} 119.69054 1.10106 1.19788 ++ {0.0} {} 0.0 11.0435 0 {} 0 7 {13.HN} 7.63896 0.05511 0.05768 ++ {0.0} {} {13.N} 115.36157 0.97550 1.00431 ++ {0.0} {} 0.0 10.2269 0 {} 0 8 {12.HN} 7.55156 0.04621 0.05131 ++ {0.0} {} {12.N} 117.20844 0.85080 0.92498 ++ {0.0} {} 0.0 11.0143 0 {} 0 9 {5.HN} 7.69621 0.04162 0.02701 ++ {0.0} {} {5.N} 122.32288 0.68685 0.44630 ++ {0.0} {} 0.0 7.2523 0 {} 0 10 {9.HN} 7.72497 0.14444 0.10843 ++ {0.0} {} {9.N} 119.08641 1.04346 0.78516 ++ {0.0} {} 0.0 35.0756 0 {} 0 11 {8.HN} 7.70651 0.14444 0.10843 ++ {0.0} {} {8.N} 118.48931 1.04346 0.78516 ++ {0.0} {} 0.0 35.0756 0 {} 0 12 {} 7.73420 0.14444 0.10843 ++ {0.0} {} {} 119.78304 1.04346 0.78516 ++ {0.0} {} 0.0 35.0756 0 {} 0 13 {1.HN} 7.96996 0.12650 0.18071 ++ {0.0} {} {1.N} 118.82838 0.57290 0.26122 ++ {0.0} {} 0.0 4.0612 0 {} 0 14 {2.HD22} 6.85426 0.13461 0.02365 ++ {0.0} {} {2.ND2} 112.54867 1.12684 0.48489 ++ {0.0} {} 0.0 5.6279 0 {} 0 15 {2.HD21} 7.66403 0.07947 0.01095 ++ {0.0} {} {2.ND2} 112.22972 0.73711 0.54464 ++ {0.0} {} 0.0 5.2532 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 . . . 4.696 . . 30482 4 2 . . N 15 N . . 2000.000 Hz . . . 118.000 . . 30482 4 stop_ save_