data_30894 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30894 _Entry.Title ; NMR Structure of Schistocin-4 antimicrobial peptide in presence of DPC-d38 micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-26 _Entry.Accession_date 2021-03-26 _Entry.Last_release_date 2021-04-15 _Entry.Original_release_date 2021-04-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 B. Santos B. P.O. . . 30894 2 M. 'De Magalhaes' M. T.Q. . . 30894 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30894 'antimicrobial peptide' . 30894 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30894 spectral_peak_list 1 30894 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 43 30894 '1H chemical shifts' 102 30894 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-03-03 2021-03-26 update BMRB 'update entry citation' 30894 1 . . 2021-09-07 2021-03-26 original author 'original release' 30894 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7M79 'BMRB Entry Tracking System' 30894 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30894 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34389467 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Schistocins: Novel antimicrobial peptides encrypted in the Schistosoma mansoni Kunitz Inhibitor SmKI-1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta Gen. Subj.' _Citation.Journal_name_full 'Biochimica et biophysica acta. General subjects' _Citation.Journal_volume 1865 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1872-8006 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 129989 _Citation.Page_last 129989 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 B. Santos . . . . 30894 1 2 E. Alves . . . . 30894 1 3 C. Ferreira C. S. . . 30894 1 4 A. Ferreira-Silva A. . . . 30894 1 5 A. Goes-Neto A. . . . 30894 1 6 R. Verly R. M. . . 30894 1 7 L. Liao L. M. . . 30894 1 8 S. Oliveira S. C. . . 30894 1 9 M. 'de Magalhaes' . . . . 30894 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30894 _Assembly.ID 1 _Assembly.Name 'Schistocin-4 antimicrobial peptide' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30894 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30894 _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 ; GILDILNKVSNLFX ; _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 14 _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 1444.719 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 30894 1 2 . ILE . 30894 1 3 . LEU . 30894 1 4 . ASP . 30894 1 5 . ILE . 30894 1 6 . LEU . 30894 1 7 . ASN . 30894 1 8 . LYS . 30894 1 9 . VAL . 30894 1 10 . SER . 30894 1 11 . ASN . 30894 1 12 . LEU . 30894 1 13 . PHE . 30894 1 14 . NH2 . 30894 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30894 1 . ILE 2 2 30894 1 . LEU 3 3 30894 1 . ASP 4 4 30894 1 . ILE 5 5 30894 1 . LEU 6 6 30894 1 . ASN 7 7 30894 1 . LYS 8 8 30894 1 . VAL 9 9 30894 1 . SER 10 10 30894 1 . ASN 11 11 30894 1 . LEU 12 12 30894 1 . PHE 13 13 30894 1 . NH2 14 14 30894 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 30894 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 6183 organism . 'Schistosoma mansoni' 'Blood fluke' . . Eukaryota Metazoa Schistosoma mansoni . . . . . . . . . . . . . 30894 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 30894 _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' . . . . . . . . . . . . . . . . 30894 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 30894 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 30894 NH2 N SMILES ACDLabs 10.04 30894 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30894 NH2 [NH2] SMILES CACTVS 3.341 30894 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30894 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30894 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30894 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 30894 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30894 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30894 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30894 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 N N 1 . 30894 NH2 2 . SING N HN2 N N 2 . 30894 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30894 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '90 % Buffer, 0.5 % DSS, 2 mM peptide, 200 mM DPC, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Buffer 'natural abundance' . . . . . . 90 . . % . . . . 30894 1 2 DSS 'natural abundance' . . . . . . 0.5 . . % . . . . 30894 1 3 peptide 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 30894 1 4 DPC 'natural abundance' . . . . . . 200 . . mM . . . . 30894 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 30894 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 30894 1 pH 6.2 . pH 30894 1 pressure 1 . atm 30894 1 temperature 300 . K 30894 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30894 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30894 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30894 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30894 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30894 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30894 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30894 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30894 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30894 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30894 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30894 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30894 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 30894 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30894 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 500 . . . 30894 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 30894 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30894 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30894 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30894 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 30894 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external direct 0.2514 . . . . . 30894 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . 30894 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 30894 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30894 1 2 '2D 1H-1H NOESY' . . . 30894 1 3 '2D 1H-13C HSQC' . . . 30894 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY HA2 H 1 3.9583 . . . . . . . A 1 GLY HA2 . 30894 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.9583 . . . . . . . A 1 GLY HA3 . 30894 1 3 . 1 . 1 1 1 GLY CA C 13 43.5782 . . . . . . . A 1 GLY CA . 30894 1 4 . 1 . 1 2 2 ILE H H 1 9.5345 . . . . . . . A 2 ILE H . 30894 1 5 . 1 . 1 2 2 ILE HA H 1 3.8834 . . . . . . . A 2 ILE HA . 30894 1 6 . 1 . 1 2 2 ILE HB H 1 1.9080 . . . . . . . A 2 ILE HB . 30894 1 7 . 1 . 1 2 2 ILE HG12 H 1 1.6028 . . . . . . . A 2 ILE HG12 . 30894 1 8 . 1 . 1 2 2 ILE HG13 H 1 1.2689 . . . . . . . A 2 ILE HG13 . 30894 1 9 . 1 . 1 2 2 ILE HG21 H 1 0.9600 . . . . . . . A 2 ILE HG21 . 30894 1 10 . 1 . 1 2 2 ILE HG22 H 1 0.9600 . . . . . . . A 2 ILE HG22 . 30894 1 11 . 1 . 1 2 2 ILE HG23 H 1 0.9600 . . . . . . . A 2 ILE HG23 . 30894 1 12 . 1 . 1 2 2 ILE HD11 H 1 0.9440 . . . . . . . A 2 ILE HD11 . 30894 1 13 . 1 . 1 2 2 ILE HD12 H 1 0.9440 . . . . . . . A 2 ILE HD12 . 30894 1 14 . 1 . 1 2 2 ILE HD13 H 1 0.9440 . . . . . . . A 2 ILE HD13 . 30894 1 15 . 1 . 1 2 2 ILE CA C 13 64.0909 . . . . . . . A 2 ILE CA . 30894 1 16 . 1 . 1 2 2 ILE CB C 13 38.1414 . . . . . . . A 2 ILE CB . 30894 1 17 . 1 . 1 2 2 ILE CG1 C 13 29.3053 . . . . . . . A 2 ILE CG1 . 30894 1 18 . 1 . 1 2 2 ILE CG2 C 13 17.9420 . . . . . . . A 2 ILE CG2 . 30894 1 19 . 1 . 1 2 2 ILE CD1 C 13 13.8397 . . . . . . . A 2 ILE CD1 . 30894 1 20 . 1 . 1 3 3 LEU H H 1 8.8953 . . . . . . . A 3 LEU H . 30894 1 21 . 1 . 1 3 3 LEU HA H 1 4.0249 . . . . . . . A 3 LEU HA . 30894 1 22 . 1 . 1 3 3 LEU HB2 H 1 1.7697 . . . . . . . A 3 LEU HB2 . 30894 1 23 . 1 . 1 3 3 LEU HB3 H 1 1.5503 . . . . . . . A 3 LEU HB3 . 30894 1 24 . 1 . 1 3 3 LEU HD11 H 1 0.9531 . . . . . . . A 3 LEU HD11 . 30894 1 25 . 1 . 1 3 3 LEU HD12 H 1 0.9531 . . . . . . . A 3 LEU HD12 . 30894 1 26 . 1 . 1 3 3 LEU HD13 H 1 0.9531 . . . . . . . A 3 LEU HD13 . 30894 1 27 . 1 . 1 3 3 LEU CA C 13 57.0254 . . . . . . . A 3 LEU CA . 30894 1 28 . 1 . 1 3 3 LEU CB C 13 40.4780 . . . . . . . A 3 LEU CB . 30894 1 29 . 1 . 1 3 3 LEU CD1 C 13 25.1370 . . . . . . . A 3 LEU CD1 . 30894 1 30 . 1 . 1 4 4 ASP H H 1 7.6888 . . . . . . . A 4 ASP H . 30894 1 31 . 1 . 1 4 4 ASP HA H 1 4.4135 . . . . . . . A 4 ASP HA . 30894 1 32 . 1 . 1 4 4 ASP HB2 H 1 2.8249 . . . . . . . A 4 ASP HB2 . 30894 1 33 . 1 . 1 4 4 ASP HB3 H 1 2.8235 . . . . . . . A 4 ASP HB3 . 30894 1 34 . 1 . 1 4 4 ASP CA C 13 57.0254 . . . . . . . A 4 ASP CA . 30894 1 35 . 1 . 1 4 4 ASP CB C 13 40.7035 . . . . . . . A 4 ASP CB . 30894 1 36 . 1 . 1 5 5 ILE H H 1 7.6110 . . . . . . . A 5 ILE H . 30894 1 37 . 1 . 1 5 5 ILE HA H 1 3.7649 . . . . . . . A 5 ILE HA . 30894 1 38 . 1 . 1 5 5 ILE HB H 1 2.0940 . . . . . . . A 5 ILE HB . 30894 1 39 . 1 . 1 5 5 ILE HG12 H 1 1.6871 . . . . . . . A 5 ILE HG12 . 30894 1 40 . 1 . 1 5 5 ILE HG13 H 1 1.2677 . . . . . . . A 5 ILE HG13 . 30894 1 41 . 1 . 1 5 5 ILE HG21 H 1 0.8865 . . . . . . . A 5 ILE HG21 . 30894 1 42 . 1 . 1 5 5 ILE HG22 H 1 0.8865 . . . . . . . A 5 ILE HG22 . 30894 1 43 . 1 . 1 5 5 ILE HG23 H 1 0.8865 . . . . . . . A 5 ILE HG23 . 30894 1 44 . 1 . 1 5 5 ILE HD11 H 1 0.8622 . . . . . . . A 5 ILE HD11 . 30894 1 45 . 1 . 1 5 5 ILE HD12 H 1 0.8622 . . . . . . . A 5 ILE HD12 . 30894 1 46 . 1 . 1 5 5 ILE HD13 H 1 0.8622 . . . . . . . A 5 ILE HD13 . 30894 1 47 . 1 . 1 5 5 ILE CA C 13 64.1576 . . . . . . . A 5 ILE CA . 30894 1 48 . 1 . 1 5 5 ILE CB C 13 37.7326 . . . . . . . A 5 ILE CB . 30894 1 49 . 1 . 1 5 5 ILE CG1 C 13 29.0283 . . . . . . . A 5 ILE CG1 . 30894 1 50 . 1 . 1 5 5 ILE CG2 C 13 17.6784 . . . . . . . A 5 ILE CG2 . 30894 1 51 . 1 . 1 5 5 ILE CD1 C 13 13.1737 . . . . . . . A 5 ILE CD1 . 30894 1 52 . 1 . 1 6 6 LEU H H 1 8.2195 . . . . . . . A 6 LEU H . 30894 1 53 . 1 . 1 6 6 LEU HA H 1 3.9803 . . . . . . . A 6 LEU HA . 30894 1 54 . 1 . 1 6 6 LEU HB2 H 1 1.8577 . . . . . . . A 6 LEU HB2 . 30894 1 55 . 1 . 1 6 6 LEU HB3 H 1 1.5608 . . . . . . . A 6 LEU HB3 . 30894 1 56 . 1 . 1 6 6 LEU HD11 H 1 0.8288 . . . . . . . A 6 LEU HD11 . 30894 1 57 . 1 . 1 6 6 LEU HD12 H 1 0.8288 . . . . . . . A 6 LEU HD12 . 30894 1 58 . 1 . 1 6 6 LEU HD13 H 1 0.8288 . . . . . . . A 6 LEU HD13 . 30894 1 59 . 1 . 1 6 6 LEU HD21 H 1 0.8715 . . . . . . . A 6 LEU HD21 . 30894 1 60 . 1 . 1 6 6 LEU HD22 H 1 0.8715 . . . . . . . A 6 LEU HD22 . 30894 1 61 . 1 . 1 6 6 LEU HD23 H 1 0.8715 . . . . . . . A 6 LEU HD23 . 30894 1 62 . 1 . 1 6 6 LEU CA C 13 58.0919 . . . . . . . A 6 LEU CA . 30894 1 63 . 1 . 1 6 6 LEU CB C 13 41.1527 . . . . . . . A 6 LEU CB . 30894 1 64 . 1 . 1 6 6 LEU CD1 C 13 25.5609 . . . . . . . A 6 LEU CD1 . 30894 1 65 . 1 . 1 6 6 LEU CD2 C 13 25.6531 . . . . . . . A 6 LEU CD2 . 30894 1 66 . 1 . 1 7 7 ASN H H 1 8.2350 . . . . . . . A 7 ASN H . 30894 1 67 . 1 . 1 7 7 ASN HA H 1 4.4443 . . . . . . . A 7 ASN HA . 30894 1 68 . 1 . 1 7 7 ASN HB2 H 1 2.8988 . . . . . . . A 7 ASN HB2 . 30894 1 69 . 1 . 1 7 7 ASN HB3 H 1 2.8382 . . . . . . . A 7 ASN HB3 . 30894 1 70 . 1 . 1 7 7 ASN HD21 H 1 6.8246 . . . . . . . A 7 ASN HD21 . 30894 1 71 . 1 . 1 7 7 ASN HD22 H 1 7.6122 . . . . . . . A 7 ASN HD22 . 30894 1 72 . 1 . 1 7 7 ASN CA C 13 56.1922 . . . . . . . A 7 ASN CA . 30894 1 73 . 1 . 1 7 7 ASN CB C 13 38.8026 . . . . . . . A 7 ASN CB . 30894 1 74 . 1 . 1 8 8 LYS H H 1 7.7755 . . . . . . . A 8 LYS H . 30894 1 75 . 1 . 1 8 8 LYS HA H 1 4.1388 . . . . . . . A 8 LYS HA . 30894 1 76 . 1 . 1 8 8 LYS HB2 H 1 2.0636 . . . . . . . A 8 LYS HB2 . 30894 1 77 . 1 . 1 8 8 LYS HB3 H 1 1.9368 . . . . . . . A 8 LYS HB3 . 30894 1 78 . 1 . 1 8 8 LYS HG2 H 1 1.5196 . . . . . . . A 8 LYS HG2 . 30894 1 79 . 1 . 1 8 8 LYS HG3 H 1 1.5196 . . . . . . . A 8 LYS HG3 . 30894 1 80 . 1 . 1 8 8 LYS HD2 H 1 1.6698 . . . . . . . A 8 LYS HD2 . 30894 1 81 . 1 . 1 8 8 LYS HD3 H 1 1.6698 . . . . . . . A 8 LYS HD3 . 30894 1 82 . 1 . 1 8 8 LYS HE2 H 1 2.9333 . . . . . . . A 8 LYS HE2 . 30894 1 83 . 1 . 1 8 8 LYS HE3 H 1 2.9333 . . . . . . . A 8 LYS HE3 . 30894 1 84 . 1 . 1 8 8 LYS CA C 13 58.9918 . . . . . . . A 8 LYS CA . 30894 1 85 . 1 . 1 8 8 LYS CB C 13 32.4397 . . . . . . . A 8 LYS CB . 30894 1 86 . 1 . 1 8 8 LYS CG C 13 25.3724 . . . . . . . A 8 LYS CG . 30894 1 87 . 1 . 1 8 8 LYS CE C 13 42.1132 . . . . . . . A 8 LYS CE . 30894 1 88 . 1 . 1 9 9 VAL H H 1 8.1009 . . . . . . . A 9 VAL H . 30894 1 89 . 1 . 1 9 9 VAL HA H 1 3.7642 . . . . . . . A 9 VAL HA . 30894 1 90 . 1 . 1 9 9 VAL HB H 1 2.2865 . . . . . . . A 9 VAL HB . 30894 1 91 . 1 . 1 9 9 VAL HG11 H 1 1.0194 . . . . . . . A 9 VAL HG11 . 30894 1 92 . 1 . 1 9 9 VAL HG12 H 1 1.0194 . . . . . . . A 9 VAL HG12 . 30894 1 93 . 1 . 1 9 9 VAL HG13 H 1 1.0194 . . . . . . . A 9 VAL HG13 . 30894 1 94 . 1 . 1 9 9 VAL HG21 H 1 1.0734 . . . . . . . A 9 VAL HG21 . 30894 1 95 . 1 . 1 9 9 VAL HG22 H 1 1.0734 . . . . . . . A 9 VAL HG22 . 30894 1 96 . 1 . 1 9 9 VAL HG23 H 1 1.0734 . . . . . . . A 9 VAL HG23 . 30894 1 97 . 1 . 1 9 9 VAL CA C 13 65.6573 . . . . . . . A 9 VAL CA . 30894 1 98 . 1 . 1 9 9 VAL CB C 13 31.6183 . . . . . . . A 9 VAL CB . 30894 1 99 . 1 . 1 9 9 VAL CG1 C 13 22.2285 . . . . . . . A 9 VAL CG1 . 30894 1 100 . 1 . 1 9 9 VAL CG2 C 13 22.7047 . . . . . . . A 9 VAL CG2 . 30894 1 101 . 1 . 1 10 10 SER H H 1 8.2369 . . . . . . . A 10 SER H . 30894 1 102 . 1 . 1 10 10 SER HA H 1 4.1215 . . . . . . . A 10 SER HA . 30894 1 103 . 1 . 1 10 10 SER HB2 H 1 3.9690 . . . . . . . A 10 SER HB2 . 30894 1 104 . 1 . 1 10 10 SER HB3 H 1 3.9690 . . . . . . . A 10 SER HB3 . 30894 1 105 . 1 . 1 10 10 SER CA C 13 61.7246 . . . . . . . A 10 SER CA . 30894 1 106 . 1 . 1 10 10 SER CB C 13 62.9930 . . . . . . . A 10 SER CB . 30894 1 107 . 1 . 1 11 11 ASN H H 1 7.8630 . . . . . . . A 11 ASN H . 30894 1 108 . 1 . 1 11 11 ASN HA H 1 4.5406 . . . . . . . A 11 ASN HA . 30894 1 109 . 1 . 1 11 11 ASN HB2 H 1 2.8644 . . . . . . . A 11 ASN HB2 . 30894 1 110 . 1 . 1 11 11 ASN HB3 H 1 2.8310 . . . . . . . A 11 ASN HB3 . 30894 1 111 . 1 . 1 11 11 ASN HD21 H 1 6.8677 . . . . . . . A 11 ASN HD21 . 30894 1 112 . 1 . 1 11 11 ASN HD22 H 1 7.5971 . . . . . . . A 11 ASN HD22 . 30894 1 113 . 1 . 1 11 11 ASN CA C 13 55.2257 . . . . . . . A 11 ASN CA . 30894 1 114 . 1 . 1 11 11 ASN CB C 13 38.8396 . . . . . . . A 11 ASN CB . 30894 1 115 . 1 . 1 12 12 LEU H H 1 7.7994 . . . . . . . A 12 LEU H . 30894 1 116 . 1 . 1 12 12 LEU HA H 1 4.0239 . . . . . . . A 12 LEU HA . 30894 1 117 . 1 . 1 12 12 LEU HB2 H 1 1.6480 . . . . . . . A 12 LEU HB2 . 30894 1 118 . 1 . 1 12 12 LEU HB3 H 1 1.6480 . . . . . . . A 12 LEU HB3 . 30894 1 119 . 1 . 1 12 12 LEU HG H 1 1.2052 . . . . . . . A 12 LEU HG . 30894 1 120 . 1 . 1 12 12 LEU HD11 H 1 0.8532 . . . . . . . A 12 LEU HD11 . 30894 1 121 . 1 . 1 12 12 LEU HD12 H 1 0.8532 . . . . . . . A 12 LEU HD12 . 30894 1 122 . 1 . 1 12 12 LEU HD13 H 1 0.8532 . . . . . . . A 12 LEU HD13 . 30894 1 123 . 1 . 1 12 12 LEU HD21 H 1 0.7627 . . . . . . . A 12 LEU HD21 . 30894 1 124 . 1 . 1 12 12 LEU HD22 H 1 0.7627 . . . . . . . A 12 LEU HD22 . 30894 1 125 . 1 . 1 12 12 LEU HD23 H 1 0.7627 . . . . . . . A 12 LEU HD23 . 30894 1 126 . 1 . 1 12 12 LEU CA C 13 58.1252 . . . . . . . A 12 LEU CA . 30894 1 127 . 1 . 1 12 12 LEU CB C 13 42.2932 . . . . . . . A 12 LEU CB . 30894 1 128 . 1 . 1 12 12 LEU CD1 C 13 23.4694 . . . . . . . A 12 LEU CD1 . 30894 1 129 . 1 . 1 12 12 LEU CD2 C 13 23.6742 . . . . . . . A 12 LEU CD2 . 30894 1 130 . 1 . 1 13 13 PHE H H 1 7.5074 . . . . . . . A 13 PHE H . 30894 1 131 . 1 . 1 13 13 PHE HA H 1 4.4311 . . . . . . . A 13 PHE HA . 30894 1 132 . 1 . 1 13 13 PHE HB2 H 1 3.2996 . . . . . . . A 13 PHE HB2 . 30894 1 133 . 1 . 1 13 13 PHE HB3 H 1 2.8961 . . . . . . . A 13 PHE HB3 . 30894 1 134 . 1 . 1 13 13 PHE HD1 H 1 7.3427 . . . . . . . A 13 PHE HD1 . 30894 1 135 . 1 . 1 13 13 PHE HD2 H 1 7.3427 . . . . . . . A 13 PHE HD2 . 30894 1 136 . 1 . 1 13 13 PHE HE1 H 1 7.1605 . . . . . . . A 13 PHE HE1 . 30894 1 137 . 1 . 1 13 13 PHE HE2 H 1 7.1605 . . . . . . . A 13 PHE HE2 . 30894 1 138 . 1 . 1 13 13 PHE HZ H 1 7.0529 . . . . . . . A 13 PHE HZ . 30894 1 139 . 1 . 1 13 13 PHE CA C 13 58.1919 . . . . . . . A 13 PHE CA . 30894 1 140 . 1 . 1 13 13 PHE CB C 13 40.1868 . . . . . . . A 13 PHE CB . 30894 1 141 . 1 . 1 13 13 PHE CD1 C 13 131.9347 . . . . . . . A 13 PHE CD1 . 30894 1 142 . 1 . 1 13 13 PHE CE1 C 13 130.6518 . . . . . . . A 13 PHE CE1 . 30894 1 143 . 1 . 1 13 13 PHE CZ C 13 128.7057 . . . . . . . A 13 PHE CZ . 30894 1 144 . 1 . 1 14 14 NH2 HN1 H 1 7.5112 . . . . . . . A 14 NH2 HN1 . 30894 1 145 . 1 . 1 14 14 NH2 HN2 H 1 7.2363 . . . . . . . A 14 NH2 HN2 . 30894 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 30894 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1H 1H ARIA2_NOE_Peaks_run1_it8_defaultProject|2|1|9 {8012.82 } {8012.82 } {500.1323 } {500.1323 } 1H.L 1H.P 1H.W 1H.B 1H.E 1H.J 1H.U 1H.L 1H.P 1H.W 1H.B 1H.E 1H.J 1H.U vol int stat comment flag0 1 {2.HN} 9.534 0.050 0.050 ? 0.000 {?} {2.HG12} 1.274 0.050 0.050 ? 0.000 {?} 13183380.00000 298932.00000 1 {?} 0 2 {2.HN} 9.534 0.050 0.050 ? 0.000 {?} {2.HG11} 1.603 0.050 0.050 ? 0.000 {?} 23737750.00000 511146.00000 1 {?} 0 3 {2.HG11} 1.600 0.050 0.050 ? 0.000 {?} {2.HN} 9.535 0.050 0.050 ? 0.000 {?} 28223512.00000 288874.50000 1 {?} 0 4 {2.HG12} 1.257 0.050 0.050 ? 0.000 {?} {2.HN} 9.534 0.050 0.050 ? 0.000 {?} 15992249.00000 101820.50000 1 {?} 0 5 {5.HN} 7.611 0.050 0.050 ? 0.000 {?} {5.HG12} 1.268 0.050 0.050 ? 0.000 {?} 25033690.00000 483407.00000 1 {?} 0 6 {5.HN} 7.611 0.050 0.050 ? 0.000 {?} {5.HG11} 1.695 0.050 0.050 ? 0.000 {?} 44486132.00000 761191.50000 1 {?} 0 7 {5.HG11} 1.693 0.050 0.050 ? 0.000 {?} {5.HN} 7.611 0.050 0.050 ? 0.000 {?} 49221620.00000 483131.75000 1 {?} 0 8 {5.HG11} 1.692 0.050 0.050 ? 0.000 {?} {5.HG12} 1.265 0.050 0.050 ? 0.000 {?} 235477360.00000 1949847.25000 1 {?} 0 9 {2.HN} 9.533 0.050 0.050 ? 0.000 {?} {3.HN} 8.896 0.050 0.050 ? 0.000 {?} 23974306.00000 563014.25000 1 {?} 0 10 {2.HN} 9.534 0.050 0.050 ? 0.000 {?} {4.HN} 7.686 0.050 0.050 ? 0.000 {?} 4388758.50000 97814.75000 1 {?} 0 11 {3.HN} 8.895 0.050 0.050 ? 0.000 {?} {4.HN} 7.690 0.050 0.050 ? 0.000 {?} 8390123.00000 197418.00000 1 {?} 0 12 {4.HN} 7.689 0.050 0.050 ? 0.000 {?} {3.HN} 8.896 0.050 0.050 ? 0.000 {?} 45483564.00000 1102594.50000 1 {?} 0 13 {4.HN} 7.690 0.050 0.050 ? 0.000 {?} {2.HN} 9.536 0.050 0.050 ? 0.000 {?} 4346756.00000 108591.75000 1 {?} 0 14 {2.HN} 9.533 0.050 0.050 ? 0.000 {?} {2.HA} 3.893 0.050 0.050 ? 0.000 {?} 49068436.00000 851228.00000 1 {?} 0 15 {3.HN} 8.892 0.050 0.050 ? 0.000 {?} {3.HA} 4.028 0.050 0.050 ? 0.000 {?} 6836657.50000 157912.00000 1 {?} 0 16 {4.HN} 7.689 0.050 0.050 ? 0.000 {?} {4.HA} 4.408 0.050 0.050 ? 0.000 {?} 40611800.00000 961663.75000 1 {?} 0 17 {5.HN} 7.612 0.050 0.050 ? 0.000 {?} {5.HA} 3.764 0.050 0.050 ? 0.000 {?} 31162550.00000 653062.25000 1 {?} 0 18 {6.HN} 8.221 0.050 0.050 ? 0.000 {?} {6.HA} 3.979 0.050 0.050 ? 0.000 {?} 14079870.00000 664140.50000 1 {?} 0 19 {7.HN} 8.236 0.050 0.050 ? 0.000 {?} {7.HA} 4.445 0.050 0.050 ? 0.000 {?} 25986966.00000 609487.50000 1 {?} 0 20 {8.HN} 7.774 0.050 0.050 ? 0.000 {?} {8.HA} 4.140 0.050 0.050 ? 0.000 {?} 41898572.00000 952052.75000 1 {?} 0 21 {9.HN} 8.098 0.050 0.050 ? 0.000 {?} {9.HA} 3.763 0.050 0.050 ? 0.000 {?} 22780110.00000 561652.25000 1 {?} 0 22 {10.HN} 8.237 0.050 0.050 ? 0.000 {?} {10.HA} 4.122 0.050 0.050 ? 0.000 {?} 16914374.00000 415595.75000 1 {?} 0 23 {11.HN} 7.866 0.050 0.050 ? 0.000 {?} {11.HA} 4.541 0.050 0.050 ? 0.000 {?} 36890544.00000 928468.50000 1 {?} 0 24 {12.HN} 7.804 0.050 0.050 ? 0.000 {?} {12.HA} 4.022 0.050 0.050 ? 0.000 {?} 37327044.00000 811072.75000 1 {?} 0 25 {13.HN} 7.508 0.050 0.050 ? 0.000 {?} {13.HA} 4.430 0.050 0.050 ? 0.000 {?} 42953156.00000 729678.00000 1 {?} 0 26 {2.HN} 9.533 0.050 0.050 ? 0.000 {?} {2.HB} 1.908 0.050 0.050 ? 0.000 {?} 55923720.00000 1271647.00000 1 {?} 0 27 {3.HN} 8.894 0.050 0.050 ? 0.000 {?} {3.HB2} 1.548 0.050 0.050 ? 0.000 {?} 6606763.50000 138531.25000 1 {?} 0 28 {3.HN} 8.895 0.050 0.050 ? 0.000 {?} {3.HB1} 1.769 0.050 0.050 ? 0.000 {?} 18606808.00000 405459.25000 1 {?} 0 29 {3.HA} 4.028 0.050 0.050 ? 0.000 {?} {3.HN} 8.895 0.050 0.050 ? 0.000 {?} 27425778.00000 459495.50000 1 {?} 0 30 {3.HB1} 1.768 0.050 0.050 ? 0.000 {?} {3.HN} 8.896 0.050 0.050 ? 0.000 {?} 82202296.00000 1438622.75000 1 {?} 0 31 {3.HB2} 1.550 0.050 0.050 ? 0.000 {?} {3.HN} 8.897 0.050 0.050 ? 0.000 {?} 13988861.00000 390169.50000 1 {?} 0 32 {2.HA} 3.880 0.050 0.050 ? 0.000 {?} {2.HN} 9.534 0.050 0.050 ? 0.000 {?} 41220884.00000 835941.25000 1 {?} 0 33 {2.HB} 1.907 0.050 0.050 ? 0.000 {?} {2.HN} 9.535 0.050 0.050 ? 0.000 {?} 74747624.00000 1082407.00000 1 {?} 0 34 {7.HN} 8.235 0.050 0.050 ? 0.000 {?} {7.HB2} 2.834 0.050 0.050 ? 0.000 {?} 197174848.00000 565174.00000 1 {?} 0 35 {7.HN} 8.235 0.050 0.050 ? 0.000 {?} {7.HB1} 2.901 0.050 0.050 ? 0.000 {?} 42605304.00000 677979.75000 1 {?} 0 36 {7.HB1} 2.903 0.050 0.050 ? 0.000 {?} {7.HN} 8.235 0.050 0.050 ? 0.000 {?} 65036264.00000 1007971.75000 1 {?} 0 37 {7.HB2} 2.838 0.050 0.050 ? 0.000 {?} {7.HN} 8.235 0.050 0.050 ? 0.000 {?} 57498868.00000 998331.00000 1 {?} 0 38 {7.HB1} 2.911 0.050 0.050 ? 0.000 {?} {7.HA} 4.454 0.050 0.050 ? 0.000 {?} 83425072.00000 962749.25000 1 {?} 0 39 {7.HB2} 2.838 0.050 0.050 ? 0.000 {?} {7.HA} 4.435 0.050 0.050 ? 0.000 {?} 91850168.00000 1240675.25000 1 {?} 0 40 {2.HB} 1.907 0.050 0.050 ? 0.000 {?} {2.HA} 3.882 0.050 0.050 ? 0.000 {?} 63325324.00000 940862.50000 1 {?} 0 41 {2.HG2#} 0.966 0.050 0.050 ? 0.000 {?} {2.HA} 3.881 0.050 0.050 ? 0.000 {?} 2810375.75000 102002.00000 1 {?} 0 42 {2.HG11} 1.604 0.050 0.050 ? 0.000 {?} {2.HA} 3.879 0.050 0.050 ? 0.000 {?} 34602692.00000 203921.50000 1 {?} 0 43 {2.HG12} 1.269 0.050 0.050 ? 0.000 {?} {2.HA} 3.885 0.050 0.050 ? 0.000 {?} 7650784.50000 148028.75000 1 {?} 0 44 {2.HG11} 1.601 0.050 0.050 ? 0.000 {?} {2.HB} 1.910 0.050 0.050 ? 0.000 {?} 99556472.00000 734369.50000 1 {?} 0 45 {2.HG2#} 0.966 0.050 0.050 ? 0.000 {?} {2.HB} 1.907 0.050 0.050 ? 0.000 {?} 12277553.00000 476931.75000 1 {?} 0 46 {2.HG2#} 0.959 0.050 0.050 ? 0.000 {?} {2.HG11} 1.604 0.050 0.050 ? 0.000 {?} 743818.43750 86105.75000 1 {?} 0 47 {2.HG2#} 0.969 0.050 0.050 ? 0.000 {?} {2.HG12} 1.253 0.050 0.050 ? 0.000 {?} 5923259.00000 227261.25000 1 {?} 0 48 {2.HB} 1.904 0.050 0.050 ? 0.000 {?} {2.HG2#} 0.953 0.050 0.050 ? 0.000 {?} 137471824.00000 1409261.75000 1 {?} 0 49 {2.HB} 1.910 0.050 0.050 ? 0.000 {?} {2.HG12} 1.276 0.050 0.050 ? 0.000 {?} 32766746.00000 371826.00000 1 {?} 0 50 {2.HB} 1.910 0.050 0.050 ? 0.000 {?} {2.HG11} 1.603 0.050 0.050 ? 0.000 {?} 635155392.00000 982238.25000 1 {?} 0 51 {2.HA} 3.879 0.050 0.050 ? 0.000 {?} {2.HB} 1.906 0.050 0.050 ? 0.000 {?} 57133612.00000 1217484.25000 1 {?} 0 52 {2.HA} 3.882 0.050 0.050 ? 0.000 {?} {2.HG11} 1.604 0.050 0.050 ? 0.000 {?} 26242604.00000 406857.50000 1 {?} 0 53 {2.HA} 3.881 0.050 0.050 ? 0.000 {?} {2.HG12} 1.272 0.050 0.050 ? 0.000 {?} 30944350.00000 596698.50000 1 {?} 0 54 {2.HA} 3.880 0.050 0.050 ? 0.000 {?} {2.HG2#} 0.949 0.050 0.050 ? 0.000 {?} 70995696.00000 1326413.75000 1 {?} 0 55 {3.HB1} 1.768 0.050 0.050 ? 0.000 {?} {3.HA} 4.028 0.050 0.050 ? 0.000 {?} 54093488.00000 914558.50000 1 {?} 0 56 {3.HB2} 1.547 0.050 0.050 ? 0.000 {?} {3.HA} 4.017 0.050 0.050 ? 0.000 {?} 96314872.00000 892558.75000 1 {?} 0 57 {3.HA} 4.029 0.050 0.050 ? 0.000 {?} {3.HB1} 1.772 0.050 0.050 ? 0.000 {?} 63523672.00000 741468.25000 1 {?} 0 58 {3.HA} 4.025 0.050 0.050 ? 0.000 {?} {3.HB2} 1.544 0.050 0.050 ? 0.000 {?} 286666784.00000 877147.00000 1 {?} 0 59 {4.HN} 7.689 0.050 0.050 ? 0.000 {?} {4.HB2} 2.818 0.050 0.050 ? 0.000 {?} 50033060.00000 942750.00000 1 {?} 0 60 {4.HB2} 2.818 0.050 0.050 ? 0.000 {?} {4.HN} 7.688 0.050 0.050 ? 0.000 {?} 40189396.00000 666706.25000 1 {?} 0 61 {4.HB1} 2.825 0.050 0.050 ? 0.000 {?} {4.HA} 4.430 0.050 0.050 ? 0.000 {?} 245278560.00000 1184733.25000 1 {?} 0 62 {5.HN} 7.610 0.050 0.050 ? 0.000 {?} {5.HB} 2.095 0.050 0.050 ? 0.000 {?} 69671008.00000 1367055.25000 1 {?} 0 63 {5.HA} 3.759 0.050 0.050 ? 0.000 {?} {5.HB} 2.082 0.050 0.050 ? 0.000 {?} 81301448.00000 776505.00000 1 {?} 0 64 {5.HA} 3.764 0.050 0.050 ? 0.000 {?} {5.HG11} 1.656 0.050 0.050 ? 0.000 {?} 821258752.00000 1023784.50000 1 {?} 0 65 {5.HA} 3.762 0.050 0.050 ? 0.000 {?} {5.HG12} 1.259 0.050 0.050 ? 0.000 {?} 59535876.00000 617061.50000 1 {?} 0 66 {5.HA} 3.762 0.050 0.050 ? 0.000 {?} {5.HG2#} 0.880 0.050 0.050 ? 0.000 {?} 158019728.00000 1665461.75000 1 {?} 0 67 {5.HB} 2.089 0.050 0.050 ? 0.000 {?} {5.HG11} 1.687 0.050 0.050 ? 0.000 {?} 76451016.00000 685749.00000 1 {?} 0 68 {5.HB} 2.093 0.050 0.050 ? 0.000 {?} {5.HG12} 1.268 0.050 0.050 ? 0.000 {?} 35170652.00000 364717.00000 1 {?} 0 69 {5.HB} 2.092 0.050 0.050 ? 0.000 {?} {5.HG2#} 0.885 0.050 0.050 ? 0.000 {?} 161778512.00000 1501245.75000 1 {?} 0 70 {5.HA} 3.761 0.050 0.050 ? 0.000 {?} {5.HN} 7.612 0.050 0.050 ? 0.000 {?} 44429488.00000 542373.00000 1 {?} 0 71 {5.HB} 2.094 0.050 0.050 ? 0.000 {?} {5.HN} 7.611 0.050 0.050 ? 0.000 {?} 1521371008.00000 1030932.75000 1 {?} 0 72 {5.HG2#} 0.891 0.050 0.050 ? 0.000 {?} {5.HN} 7.613 0.050 0.050 ? 0.000 {?} 2113376.25000 65884.00000 1 {?} 0 73 {5.HG2#} 0.892 0.050 0.050 ? 0.000 {?} {5.HB} 2.096 0.050 0.050 ? 0.000 {?} 7436783.00000 233687.75000 1 {?} 0 74 {5.HG11} 1.693 0.050 0.050 ? 0.000 {?} {5.HB} 2.084 0.050 0.050 ? 0.000 {?} 93735208.00000 601931.25000 1 {?} 0 75 {5.HG2#} 0.892 0.050 0.050 ? 0.000 {?} {5.HA} 3.765 0.050 0.050 ? 0.000 {?} 2853135.25000 72529.25000 1 {?} 0 76 {5.HG11} 1.686 0.050 0.050 ? 0.000 {?} {5.HA} 3.764 0.050 0.050 ? 0.000 {?} 22634132.00000 508278.25000 1 {?} 0 77 {5.HB} 2.093 0.050 0.050 ? 0.000 {?} {5.HA} 3.765 0.050 0.050 ? 0.000 {?} 35964196.00000 564661.00000 1 {?} 0 78 {6.HN} 8.216 0.050 0.050 ? 0.000 {?} {6.HB1} 1.859 0.050 0.050 ? 0.000 {?} 340852864.00000 841485.50000 1 {?} 0 79 {6.HN} 8.221 0.050 0.050 ? 0.000 {?} {6.HB2} 1.568 0.050 0.050 ? 0.000 {?} 38393200.00000 359015.00000 1 {?} 0 80 {6.HA} 3.975 0.050 0.050 ? 0.000 {?} {6.HN} 8.232 0.050 0.050 ? 0.000 {?} 53782084.00000 1805552.00000 1 {?} 0 81 {6.HB1} 1.864 0.050 0.050 ? 0.000 {?} {6.HN} 8.220 0.050 0.050 ? 0.000 {?} 125031584.00000 1479702.50000 1 {?} 0 82 {6.HB1} 1.862 0.050 0.050 ? 0.000 {?} {6.HA} 3.992 0.050 0.050 ? 0.000 {?} 159940032.00000 828104.50000 1 {?} 0 83 {6.HB2} 1.561 0.050 0.050 ? 0.000 {?} {6.HA} 4.008 0.050 0.050 ? 0.000 {?} 69647360.00000 835236.50000 1 {?} 0 84 {6.HA} 3.974 0.050 0.050 ? 0.000 {?} {6.HB2} 1.568 0.050 0.050 ? 0.000 {?} 62043904.00000 756182.75000 1 {?} 0 85 {6.HA} 3.975 0.050 0.050 ? 0.000 {?} {6.HB1} 1.860 0.050 0.050 ? 0.000 {?} 68612800.00000 766864.25000 1 {?} 0 86 {8.HN} 7.778 0.050 0.050 ? 0.000 {?} {8.HE#} 2.911 0.050 0.050 ? 0.000 {?} 50982060.00000 449370.50000 1 {?} 0 87 {8.HN} 7.772 0.050 0.050 ? 0.000 {?} {8.HB2} 1.937 0.050 0.050 ? 0.000 {?} 33117846.00000 680072.00000 1 {?} 0 88 {8.HN} 7.772 0.050 0.050 ? 0.000 {?} {8.HB1} 2.061 0.050 0.050 ? 0.000 {?} 51108536.00000 1025395.00000 1 {?} 0 89 {8.HN} 7.772 0.050 0.050 ? 0.000 {?} {8.HG#} 1.520 0.050 0.050 ? 0.000 {?} 21779336.00000 343652.00000 1 {?} 0 90 {8.HN} 7.777 0.050 0.050 ? 0.000 {?} {8.HD#} 1.662 0.050 0.050 ? 0.000 {?} 36270372.00000 798795.50000 1 {?} 0 91 {8.HA} 4.136 0.050 0.050 ? 0.000 {?} {8.HE#} 2.902 0.050 0.050 ? 0.000 {?} 7574796.50000 169607.25000 1 {?} 0 92 {8.HA} 4.139 0.050 0.050 ? 0.000 {?} {8.HG#} 1.514 0.050 0.050 ? 0.000 {?} 21776964.00000 285627.50000 1 {?} 0 93 {8.HA} 4.145 0.050 0.050 ? 0.000 {?} {8.HD#} 1.641 0.050 0.050 ? 0.000 {?} 12457629.00000 290478.25000 1 {?} 0 94 {8.HA} 4.139 0.050 0.050 ? 0.000 {?} {8.HB2} 1.935 0.050 0.050 ? 0.000 {?} 38231852.00000 563095.75000 1 {?} 0 95 {8.HA} 4.139 0.050 0.050 ? 0.000 {?} {8.HB1} 2.061 0.050 0.050 ? 0.000 {?} 29030862.00000 461387.25000 1 {?} 0 96 {8.HE#} 2.934 0.050 0.050 ? 0.000 {?} {8.HG#} 1.512 0.050 0.050 ? 0.000 {?} 30921348.00000 302223.00000 1 {?} 0 97 {8.HE#} 2.943 0.050 0.050 ? 0.000 {?} {8.HD#} 1.680 0.050 0.050 ? 0.000 {?} 115716760.00000 825449.25000 1 {?} 0 98 {8.HE#} 2.940 0.050 0.050 ? 0.000 {?} {8.HB2} 1.937 0.050 0.050 ? 0.000 {?} 5574061.50000 90141.75000 1 {?} 0 99 {8.HE#} 2.936 0.050 0.050 ? 0.000 {?} {8.HB1} 2.071 0.050 0.050 ? 0.000 {?} 3135261.00000 88014.50000 1 {?} 0 100 {8.HB1} 2.060 0.050 0.050 ? 0.000 {?} {8.HG#} 1.518 0.050 0.050 ? 0.000 {?} 10620091.00000 243755.25000 1 {?} 0 101 {8.HB1} 2.066 0.050 0.050 ? 0.000 {?} {8.HD#} 1.675 0.050 0.050 ? 0.000 {?} 23587850.00000 574905.25000 1 {?} 0 102 {8.HB2} 1.940 0.050 0.050 ? 0.000 {?} {8.HG#} 1.522 0.050 0.050 ? 0.000 {?} 104951256.00000 411358.00000 1 {?} 0 103 {8.HD#} 1.678 0.050 0.050 ? 0.000 {?} {8.HG#} 1.522 0.050 0.050 ? 0.000 {?} 29721858.00000 965205.75000 1 {?} 0 104 {8.HB2} 1.935 0.050 0.050 ? 0.000 {?} {8.HB1} 2.060 0.050 0.050 ? 0.000 {?} 213914176.00000 2172846.50000 1 {?} 0 105 {8.HB1} 2.062 0.050 0.050 ? 0.000 {?} {8.HE#} 2.925 0.050 0.050 ? 0.000 {?} 151846368.00000 103274.75000 1 {?} 0 106 {8.HB2} 1.937 0.050 0.050 ? 0.000 {?} {8.HE#} 2.929 0.050 0.050 ? 0.000 {?} 9305418.00000 95643.50000 1 {?} 0 107 {8.HD#} 1.667 0.050 0.050 ? 0.000 {?} {8.HE#} 2.935 0.050 0.050 ? 0.000 {?} 19789328.00000 503292.50000 1 {?} 0 108 {8.HB1} 2.061 0.050 0.050 ? 0.000 {?} {8.HA} 4.139 0.050 0.050 ? 0.000 {?} 57208144.00000 583557.50000 1 {?} 0 109 {8.HB2} 1.934 0.050 0.050 ? 0.000 {?} {8.HA} 4.139 0.050 0.050 ? 0.000 {?} 167729040.00000 714762.50000 1 {?} 0 110 {8.HD#} 1.670 0.050 0.050 ? 0.000 {?} {8.HA} 4.135 0.050 0.050 ? 0.000 {?} 7785241.00000 237591.75000 1 {?} 0 111 {8.HG#} 1.516 0.050 0.050 ? 0.000 {?} {8.HA} 4.137 0.050 0.050 ? 0.000 {?} 12513205.00000 340925.25000 1 {?} 0 112 {8.HA} 4.136 0.050 0.050 ? 0.000 {?} {8.HN} 7.776 0.050 0.050 ? 0.000 {?} 84366360.00000 474828.75000 1 {?} 0 113 {8.HE#} 2.944 0.050 0.050 ? 0.000 {?} {8.HN} 7.777 0.050 0.050 ? 0.000 {?} 2554861.00000 178740.00000 1 {?} 0 114 {8.HB1} 2.063 0.050 0.050 ? 0.000 {?} {8.HN} 7.772 0.050 0.050 ? 0.000 {?} 63333396.00000 618831.75000 1 {?} 0 115 {8.HB2} 1.935 0.050 0.050 ? 0.000 {?} {8.HN} 7.773 0.050 0.050 ? 0.000 {?} 41479060.00000 503153.00000 1 {?} 0 116 {8.HD#} 1.675 0.050 0.050 ? 0.000 {?} {8.HN} 7.781 0.050 0.050 ? 0.000 {?} 12821729.00000 668516.50000 1 {?} 0 117 {8.HE#} 2.944 0.050 0.050 ? 0.000 {?} {8.HA} 4.143 0.050 0.050 ? 0.000 {?} 16485860.00000 164625.75000 1 {?} 0 118 {9.HN} 8.099 0.050 0.050 ? 0.000 {?} {9.HG1#} 1.026 0.050 0.050 ? 0.000 {?} 17740090.00000 451432.25000 1 {?} 0 119 {9.HN} 8.101 0.050 0.050 ? 0.000 {?} {9.HG2#} 1.074 0.050 0.050 ? 0.000 {?} 49432036.00000 999597.00000 1 {?} 0 120 {9.HN} 8.101 0.050 0.050 ? 0.000 {?} {9.HB} 2.285 0.050 0.050 ? 0.000 {?} 36597972.00000 754814.75000 1 {?} 0 121 {9.HA} 3.768 0.050 0.050 ? 0.000 {?} {9.HB} 2.285 0.050 0.050 ? 0.000 {?} 38304560.00000 605127.50000 1 {?} 0 122 {9.HA} 3.763 0.050 0.050 ? 0.000 {?} {9.HG1#} 1.043 0.050 0.050 ? 0.000 {?} 165509120.00000 1420254.25000 1 {?} 0 123 {9.HA} 3.763 0.050 0.050 ? 0.000 {?} {9.HG2#} 1.067 0.050 0.050 ? 0.000 {?} 147564064.00000 1525714.00000 1 {?} 0 124 {9.HB} 2.283 0.050 0.050 ? 0.000 {?} {9.HG1#} 1.022 0.050 0.050 ? 0.000 {?} 213262848.00000 1255952.50000 1 {?} 0 125 {9.HB} 2.283 0.050 0.050 ? 0.000 {?} {9.HG2#} 1.063 0.050 0.050 ? 0.000 {?} 290097664.00000 1178956.25000 1 {?} 0 126 {9.HG2#} 1.076 0.050 0.050 ? 0.000 {?} {9.HA} 3.762 0.050 0.050 ? 0.000 {?} 14994952.00000 376352.75000 1 {?} 0 127 {9.HG1#} 1.008 0.050 0.050 ? 0.000 {?} {9.HA} 3.763 0.050 0.050 ? 0.000 {?} 8467732.00000 205303.25000 1 {?} 0 128 {9.HB} 2.284 0.050 0.050 ? 0.000 {?} {9.HA} 3.763 0.050 0.050 ? 0.000 {?} 31546700.00000 487738.25000 1 {?} 0 129 {9.HA} 3.763 0.050 0.050 ? 0.000 {?} {9.HN} 8.102 0.050 0.050 ? 0.000 {?} 50743224.00000 797581.25000 1 {?} 0 130 {9.HB} 2.284 0.050 0.050 ? 0.000 {?} {9.HN} 8.103 0.050 0.050 ? 0.000 {?} 74581504.00000 957785.75000 1 {?} 0 131 {9.HG2#} 1.076 0.050 0.050 ? 0.000 {?} {9.HN} 8.102 0.050 0.050 ? 0.000 {?} 14899672.00000 371198.00000 1 {?} 0 132 {9.HG1#} 1.007 0.050 0.050 ? 0.000 {?} {9.HN} 8.105 0.050 0.050 ? 0.000 {?} 3647258.25000 103542.50000 1 {?} 0 133 {10.HN} 8.236 0.050 0.050 ? 0.000 {?} {10.HB#} 3.972 0.050 0.050 ? 0.000 {?} 41970700.00000 960776.25000 1 {?} 0 134 {10.HA} 4.118 0.050 0.050 ? 0.000 {?} {10.HB#} 3.966 0.050 0.050 ? 0.000 {?} 180418480.00000 3612472.25000 1 {?} 0 135 {10.HB#} 3.964 0.050 0.050 ? 0.000 {?} {10.HA} 4.113 0.050 0.050 ? 0.000 {?} 218822784.00000 4575102.00000 1 {?} 0 136 {10.HA} 4.119 0.050 0.050 ? 0.000 {?} {10.HN} 8.239 0.050 0.050 ? 0.000 {?} 28572600.00000 690540.00000 1 {?} 0 137 {10.HB#} 3.968 0.050 0.050 ? 0.000 {?} {10.HN} 8.235 0.050 0.050 ? 0.000 {?} 94153336.00000 1932549.00000 1 {?} 0 138 {11.HN} 7.867 0.050 0.050 ? 0.000 {?} {11.HB1} 2.846 0.050 0.050 ? 0.000 {?} 87368624.00000 1530896.00000 1 {?} 0 139 {11.HN} 7.867 0.050 0.050 ? 0.000 {?} {11.HB2} 2.846 0.050 0.050 ? 0.000 {?} 87368624.00000 1530896.00000 1 {?} 0 140 {11.HB1} 2.878 0.050 0.050 ? 0.000 {?} {11.HA} 4.544 0.050 0.050 ? 0.000 {?} 7239066.50000 368261.00000 1 {?} 0 141 {11.HB2} 2.819 0.050 0.050 ? 0.000 {?} {11.HA} 4.541 0.050 0.050 ? 0.000 {?} 36647408.00000 988112.75000 1 {?} 0 142 {11.HB2} 2.821 0.050 0.050 ? 0.000 {?} {11.HN} 7.867 0.050 0.050 ? 0.000 {?} 48920492.00000 924686.25000 1 {?} 0 143 {11.HB1} 2.879 0.050 0.050 ? 0.000 {?} {11.HN} 7.871 0.050 0.050 ? 0.000 {?} 11458893.00000 552299.00000 1 {?} 0 144 {12.HN} 7.801 0.050 0.050 ? 0.000 {?} {12.HB#} 1.647 0.050 0.050 ? 0.000 {?} 106014088.00000 2148664.75000 1 {?} 0 145 {12.HN} 7.802 0.050 0.050 ? 0.000 {?} {12.HG} 1.204 0.050 0.050 ? 0.000 {?} 31048996.00000 667894.00000 1 {?} 0 146 {12.HA} 4.023 0.050 0.050 ? 0.000 {?} {12.HB#} 1.644 0.050 0.050 ? 0.000 {?} 60601560.00000 873541.00000 1 {?} 0 147 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 148 {12.HA} 4.026 0.050 0.050 ? 0.000 {?} {12.HD1#} 0.863 0.050 0.050 ? 0.000 {?} 98323544.00000 1371188.25000 1 {?} 0 149 {3.HA} 4.026 0.050 0.050 ? 0.000 {?} {3.HD1#} 0.951 0.050 0.050 ? 0.000 {?} 4524547584.00000 516148.50000 1 {?} 0 150 {12.HB#} 1.646 0.050 0.050 ? 0.000 {?} {12.HD2#} 0.765 0.050 0.050 ? 0.000 {?} 84236424.00000 1161212.50000 1 {?} 0 151 {12.HB#} 1.647 0.050 0.050 ? 0.000 {?} {12.HD1#} 0.834 0.050 0.050 ? 0.000 {?} 127702424.00000 1845292.25000 1 {?} 0 152 {12.HA} 4.021 0.050 0.050 ? 0.000 {?} {12.HN} 7.802 0.050 0.050 ? 0.000 {?} 34774268.00000 550644.75000 1 {?} 0 153 {12.HB#} 1.645 0.050 0.050 ? 0.000 {?} {12.HN} 7.801 0.050 0.050 ? 0.000 {?} 94407256.00000 1611462.50000 1 {?} 0 154 {12.HB#} 1.645 0.050 0.050 ? 0.000 {?} {12.HA} 4.023 0.050 0.050 ? 0.000 {?} 46598964.00000 852063.00000 1 {?} 0 155 {12.HG} 1.204 0.050 0.050 ? 0.000 {?} {12.HA} 4.027 0.050 0.050 ? 0.000 {?} 9987505.00000 289008.00000 1 {?} 0 156 {3.HD1#} 0.959 0.050 0.050 ? 0.000 {?} {3.HA} 4.022 0.050 0.050 ? 0.000 {?} 2177842.75000 62459.50000 1 {?} 0 157 {13.HN} 7.505 0.050 0.050 ? 0.000 {?} {13.HB2} 2.895 0.050 0.050 ? 0.000 {?} 65130328.00000 976805.75000 1 {?} 0 158 {13.HN} 7.505 0.050 0.050 ? 0.000 {?} {13.HB1} 3.293 0.050 0.050 ? 0.000 {?} 35080532.00000 542872.25000 1 {?} 0 159 {13.HB1} 3.302 0.050 0.050 ? 0.000 {?} {13.HA} 4.431 0.050 0.050 ? 0.000 {?} 12072151.00000 559539.75000 1 {?} 0 160 {13.HB2} 2.898 0.050 0.050 ? 0.000 {?} {13.HA} 4.436 0.050 0.050 ? 0.000 {?} 81098040.00000 1206949.00000 1 {?} 0 161 {13.HB1} 3.302 0.050 0.050 ? 0.000 {?} {13.HN} 7.504 0.050 0.050 ? 0.000 {?} 8555690.00000 387861.50000 1 {?} 0 162 {13.HB2} 2.894 0.050 0.050 ? 0.000 {?} {13.HN} 7.507 0.050 0.050 ? 0.000 {?} 28063648.00000 677644.00000 1 {?} 0 163 {7.HD21} 6.821 0.050 0.050 ? 0.000 {?} {7.HD22} 7.613 0.050 0.050 ? 0.000 {?} 314797984.00000 8676685.00000 1 {?} 0 164 {7.HD22} 7.611 0.050 0.050 ? 0.000 {?} {7.HD21} 6.830 0.050 0.050 ? 0.000 {?} 454721376.00000 8880731.00000 1 {?} 0 165 {11.HD22} 7.597 0.050 0.050 ? 0.000 {?} {11.HD21} 6.866 0.050 0.050 ? 0.000 {?} 488824352.00000 8908702.00000 1 {?} 0 166 {11.HD21} 6.871 0.050 0.050 ? 0.000 {?} {11.HD22} 7.596 0.050 0.050 ? 0.000 {?} 324422336.00000 8801954.00000 1 {?} 0 167 {13.HD#} 7.344 0.050 0.050 ? 0.000 {?} {13.HE#} 7.162 0.050 0.050 ? 0.000 {?} 196726896.00000 6990214.50000 1 {?} 0 168 {13.HE#} 7.158 0.050 0.050 ? 0.000 {?} {13.HD#} 7.342 0.050 0.050 ? 0.000 {?} 218910832.00000 5501063.00000 1 {?} 0 169 {6.HA} 3.983 0.050 0.050 ? 0.000 {?} {6.HD2#} 0.860 0.050 0.050 ? 0.000 {?} 53119636.00000 1024954.50000 1 {?} 0 170 {6.HA} 3.973 0.050 0.050 ? 0.000 {?} {6.HD1#} 0.825 0.050 0.050 ? 0.000 {?} 106314400.00000 1351985.50000 1 {?} 0 171 {6.HB1} 1.856 0.050 0.050 ? 0.000 {?} {6.HD1#} 0.839 0.050 0.050 ? 0.000 {?} 97088616.00000 1362410.00000 1 {?} 0 172 {6.HD1#} 0.824 0.050 0.050 ? 0.000 {?} {6.HB1} 1.868 0.050 0.050 ? 0.000 {?} 7407657.50000 260377.75000 1 {?} 0 173 {6.HD2#} 0.882 0.050 0.050 ? 0.000 {?} {6.HB1} 1.854 0.050 0.050 ? 0.000 {?} 9971786.00000 290398.75000 1 {?} 0 174 {6.HB2} 1.561 0.050 0.050 ? 0.000 {?} {6.HB1} 1.850 0.050 0.050 ? 0.000 {?} 296395904.00000 2371761.00000 1 {?} 0 175 {6.HD2#} 0.880 0.050 0.050 ? 0.000 {?} {6.HA} 4.013 0.050 0.050 ? 0.000 {?} 2432164.00000 55487.25000 1 {?} 0 176 {6.HD1#} 0.822 0.050 0.050 ? 0.000 {?} {6.HA} 3.976 0.050 0.050 ? 0.000 {?} 722608.00000 29161.50000 1 {?} 0 177 {5.HN} 7.612 0.050 0.050 ? 0.000 {?} {3.HN} 8.896 0.050 0.050 ? 0.000 {?} 6745059.00000 152425.75000 1 {?} 0 178 {4.HN} 7.692 0.050 0.050 ? 0.000 {?} {5.HN} 7.642 0.050 0.050 ? 0.000 {?} 85250104.00000 2866279.50000 1 {?} 0 179 {5.HN} 7.606 0.050 0.050 ? 0.000 {?} {4.HN} 7.661 0.050 0.050 ? 0.000 {?} 199807856.00000 5097418.00000 1 {?} 0 180 {4.HN} 7.687 0.050 0.050 ? 0.000 {?} {6.HN} 8.223 0.050 0.050 ? 0.000 {?} 27990138.00000 268397.00000 1 {?} 0 181 {6.HN} 8.215 0.050 0.050 ? 0.000 {?} {5.HN} 7.612 0.050 0.050 ? 0.000 {?} 21829130.00000 415826.50000 1 {?} 0 182 {5.HN} 7.611 0.050 0.050 ? 0.000 {?} {6.HN} 8.221 0.050 0.050 ? 0.000 {?} 54242100.00000 1104604.25000 1 {?} 0 183 {7.HN} 8.236 0.050 0.050 ? 0.000 {?} {8.HN} 7.775 0.050 0.050 ? 0.000 {?} 20885874.00000 473095.50000 1 {?} 0 184 {8.HN} 7.772 0.050 0.050 ? 0.000 {?} {7.HN} 8.234 0.050 0.050 ? 0.000 {?} 48241872.00000 1064622.75000 1 {?} 0 185 {9.HN} 8.101 0.050 0.050 ? 0.000 {?} {8.HN} 7.774 0.050 0.050 ? 0.000 {?} 28968290.00000 607109.50000 1 {?} 0 186 {8.HN} 7.773 0.050 0.050 ? 0.000 {?} {9.HN} 8.103 0.050 0.050 ? 0.000 {?} 41059576.00000 1016342.25000 1 {?} 0 187 {10.HN} 8.235 0.050 0.050 ? 0.000 {?} {9.HN} 8.110 0.050 0.050 ? 0.000 {?} 35254884.00000 604033.25000 1 {?} 0 188 {9.HN} 8.100 0.050 0.050 ? 0.000 {?} {10.HN} 8.236 0.050 0.050 ? 0.000 {?} 40499280.00000 743830.50000 1 {?} 0 189 {11.HN} 7.868 0.050 0.050 ? 0.000 {?} {10.HN} 8.238 0.050 0.050 ? 0.000 {?} 35382940.00000 791144.50000 1 {?} 0 190 {10.HN} 8.238 0.050 0.050 ? 0.000 {?} {11.HN} 7.862 0.050 0.050 ? 0.000 {?} 17457234.00000 388436.50000 1 {?} 0 191 {11.HN} 7.871 0.050 0.050 ? 0.000 {?} {12.HN} 7.807 0.050 0.050 ? 0.000 {?} 70143456.00000 1539704.75000 1 {?} 0 192 {12.HN} 7.802 0.050 0.050 ? 0.000 {?} {11.HN} 7.836 0.050 0.050 ? 0.000 {?} 230339872.00000 5841500.50000 1 {?} 0 193 {12.HN} 7.804 0.050 0.050 ? 0.000 {?} {13.HN} 7.509 0.050 0.050 ? 0.000 {?} 41718588.00000 963545.75000 1 {?} 0 194 {13.HN} 7.509 0.050 0.050 ? 0.000 {?} {12.HN} 7.807 0.050 0.050 ? 0.000 {?} 66178548.00000 985395.25000 1 {?} 0 195 {9.HN} 8.099 0.050 0.050 ? 0.000 {?} {11.HN} 7.836 0.050 0.050 ? 0.000 {?} 16587242.00000 192988.50000 1 {?} 0 196 {3.HN} 8.895 0.050 0.050 ? 0.000 {?} {2.HA} 3.883 0.050 0.050 ? 0.000 {?} 2497467.00000 55830.00000 1 {?} 0 197 {2.HA} 3.881 0.050 0.050 ? 0.000 {?} {3.HN} 8.896 0.050 0.050 ? 0.000 {?} 13323557.00000 289638.00000 1 {?} 0 198 {4.HN} 7.689 0.050 0.050 ? 0.000 {?} {3.HA} 4.027 0.050 0.050 ? 0.000 {?} 15916170.00000 348064.75000 1 {?} 0 199 {3.HA} 4.024 0.050 0.050 ? 0.000 {?} {4.HN} 7.700 0.050 0.050 ? 0.000 {?} 13640162.00000 171242.75000 1 {?} 0 200 {4.HA} 4.408 0.050 0.050 ? 0.000 {?} {4.HN} 7.690 0.050 0.050 ? 0.000 {?} 6991800.50000 73811.50000 1 {?} 0 201 {5.HN} 7.611 0.050 0.050 ? 0.000 {?} {4.HA} 4.415 0.050 0.050 ? 0.000 {?} 26607290.00000 531929.00000 1 {?} 0 202 {8.HN} 7.774 0.050 0.050 ? 0.000 {?} {7.HA} 4.443 0.050 0.050 ? 0.000 {?} 273132992.00000 385884.75000 1 {?} 0 203 {7.HA} 4.439 0.050 0.050 ? 0.000 {?} {7.HN} 8.233 0.050 0.050 ? 0.000 {?} 4323469.50000 77849.00000 1 {?} 0 204 {9.HN} 8.100 0.050 0.050 ? 0.000 {?} {8.HA} 4.137 0.050 0.050 ? 0.000 {?} 11554338.00000 240172.75000 1 {?} 0 205 {8.HA} 4.135 0.050 0.050 ? 0.000 {?} {9.HN} 8.103 0.050 0.050 ? 0.000 {?} 14316752.00000 187331.75000 1 {?} 0 206 {10.HN} 8.234 0.050 0.050 ? 0.000 {?} {9.HA} 3.763 0.050 0.050 ? 0.000 {?} 12776151.00000 255215.50000 1 {?} 0 207 {6.HN} 8.211 0.050 0.050 ? 0.000 {?} {5.HA} 3.768 0.050 0.050 ? 0.000 {?} 3990491.00000 163602.75000 1 {?} 0 208 {9.HA} 3.763 0.050 0.050 ? 0.000 {?} {10.HN} 8.230 0.050 0.050 ? 0.000 {?} 43712472.00000 565810.75000 1 {?} 0 209 {11.HN} 7.867 0.050 0.050 ? 0.000 {?} {10.HA} 4.126 0.050 0.050 ? 0.000 {?} 26082466.00000 634252.50000 1 {?} 0 210 {10.HA} 4.119 0.050 0.050 ? 0.000 {?} {11.HN} 7.863 0.050 0.050 ? 0.000 {?} 20132538.00000 389547.00000 1 {?} 0 211 {12.HN} 7.801 0.050 0.050 ? 0.000 {?} {11.HA} 4.541 0.050 0.050 ? 0.000 {?} 20560722.00000 435544.00000 1 {?} 0 212 {13.HN} 7.506 0.050 0.050 ? 0.000 {?} {12.HA} 4.022 0.050 0.050 ? 0.000 {?} 19004600.00000 300471.00000 1 {?} 0 213 {12.HA} 4.025 0.050 0.050 ? 0.000 {?} {13.HN} 7.510 0.050 0.050 ? 0.000 {?} 9700607.00000 188143.25000 1 {?} 0 214 {2.HA} 3.879 0.050 0.050 ? 0.000 {?} {5.HB} 2.094 0.050 0.050 ? 0.000 {?} 35061488.00000 665845.25000 1 {?} 0 215 {3.HA} 4.033 0.050 0.050 ? 0.000 {?} {6.HB1} 1.849 0.050 0.050 ? 0.000 {?} 26759358.00000 547764.50000 1 {?} 0 216 {5.HB} 2.094 0.050 0.050 ? 0.000 {?} {2.HA} 3.882 0.050 0.050 ? 0.000 {?} 38738480.00000 506001.25000 1 {?} 0 217 {4.HA} 4.411 0.050 0.050 ? 0.000 {?} {7.HB1} 2.880 0.050 0.050 ? 0.000 {?} 11815737.00000 70281.50000 1 {?} 0 218 {4.HA} 4.418 0.050 0.050 ? 0.000 {?} {7.HB2} 2.832 0.050 0.050 ? 0.000 {?} 5320485.00000 90281.00000 1 {?} 0 219 {5.HA} 3.765 0.050 0.050 ? 0.000 {?} {8.HB2} 1.934 0.050 0.050 ? 0.000 {?} 39249280.00000 394008.25000 1 {?} 0 220 {5.HA} 3.761 0.050 0.050 ? 0.000 {?} {8.HB1} 2.081 0.050 0.050 ? 0.000 {?} 91940032.00000 770370.50000 1 {?} 0 221 {8.HB2} 1.935 0.050 0.050 ? 0.000 {?} {5.HA} 3.765 0.050 0.050 ? 0.000 {?} 19045086.00000 277428.75000 1 {?} 0 222 {8.HB1} 2.066 0.050 0.050 ? 0.000 {?} {5.HA} 3.766 0.050 0.050 ? 0.000 {?} 16064072.00000 500415.50000 1 {?} 0 223 {6.HA} 3.971 0.050 0.050 ? 0.000 {?} {9.HB} 2.285 0.050 0.050 ? 0.000 {?} 24717296.00000 480911.00000 1 {?} 0 224 {9.HB} 2.284 0.050 0.050 ? 0.000 {?} {6.HA} 3.975 0.050 0.050 ? 0.000 {?} 43183632.00000 535934.50000 1 {?} 0 225 {10.HB#} 3.970 0.050 0.050 ? 0.000 {?} {7.HA} 4.448 0.050 0.050 ? 0.000 {?} 21861652.00000 613687.50000 1 {?} 0 226 {8.HA} 4.137 0.050 0.050 ? 0.000 {?} {11.HB2} 2.848 0.050 0.050 ? 0.000 {?} 25591790.00000 247589.00000 1 {?} 0 227 {8.HA} 4.133 0.050 0.050 ? 0.000 {?} {11.HB1} 2.843 0.050 0.050 ? 0.000 {?} 39271780.00000 244193.00000 1 {?} 0 228 {11.HB1} 2.872 0.050 0.050 ? 0.000 {?} {8.HA} 4.139 0.050 0.050 ? 0.000 {?} 9096911.00000 314105.50000 1 {?} 0 229 {11.HB2} 2.826 0.050 0.050 ? 0.000 {?} {8.HA} 4.137 0.050 0.050 ? 0.000 {?} 19898844.00000 399845.25000 1 {?} 0 230 {9.HA} 3.764 0.050 0.050 ? 0.000 {?} {12.HB#} 1.658 0.050 0.050 ? 0.000 {?} 119774984.00000 1024917.75000 1 {?} 0 231 {12.HB#} 1.648 0.050 0.050 ? 0.000 {?} {9.HA} 3.763 0.050 0.050 ? 0.000 {?} 44008384.00000 683995.50000 1 {?} 0 232 {13.HB1} 3.307 0.050 0.050 ? 0.000 {?} {13.HB2} 2.896 0.050 0.050 ? 0.000 {?} 137349152.00000 3383713.50000 1 {?} 0 233 {13.HB2} 2.889 0.050 0.050 ? 0.000 {?} {13.HB1} 3.294 0.050 0.050 ? 0.000 {?} 117246792.00000 2911445.00000 1 {?} 0 234 {13.HB1} 3.299 0.050 0.050 ? 0.000 {?} {10.HA} 4.126 0.050 0.050 ? 0.000 {?} 2072625.37500 96821.75000 1 {?} 0 235 {13.HB2} 2.898 0.050 0.050 ? 0.000 {?} {10.HA} 4.140 0.050 0.050 ? 0.000 {?} 15023255.00000 267785.75000 1 {?} 0 236 {5.HN} 7.610 0.050 0.050 ? 0.000 {?} {2.HA} 3.882 0.050 0.050 ? 0.000 {?} 16536223.00000 358998.00000 1 {?} 0 237 {2.HA} 3.879 0.050 0.050 ? 0.000 {?} {5.HN} 7.612 0.050 0.050 ? 0.000 {?} 17676100.00000 358494.00000 1 {?} 0 238 {6.HN} 8.228 0.050 0.050 ? 0.000 {?} {3.HA} 4.003 0.050 0.050 ? 0.000 {?} 27814168.00000 683338.25000 1 {?} 0 239 {4.HA} 4.411 0.050 0.050 ? 0.000 {?} {7.HN} 8.234 0.050 0.050 ? 0.000 {?} 6330466.00000 63602.00000 1 {?} 0 240 {3.HA} 4.020 0.050 0.050 ? 0.000 {?} {6.HN} 8.225 0.050 0.050 ? 0.000 {?} 49030964.00000 410674.50000 1 {?} 0 241 {8.HN} 7.773 0.050 0.050 ? 0.000 {?} {5.HA} 3.764 0.050 0.050 ? 0.000 {?} 22095008.00000 461356.25000 1 {?} 0 242 {5.HA} 3.764 0.050 0.050 ? 0.000 {?} {8.HN} 7.785 0.050 0.050 ? 0.000 {?} 46651116.00000 552523.75000 1 {?} 0 243 {12.HN} 7.795 0.050 0.050 ? 0.000 {?} {9.HA} 3.763 0.050 0.050 ? 0.000 {?} 51102160.00000 379588.75000 1 {?} 0 244 {9.HA} 3.764 0.050 0.050 ? 0.000 {?} {12.HN} 7.785 0.050 0.050 ? 0.000 {?} 46651116.00000 552523.75000 1 {?} 0 245 {9.HN} 8.100 0.050 0.050 ? 0.000 {?} {6.HA} 3.975 0.050 0.050 ? 0.000 {?} 12522996.00000 281300.00000 1 {?} 0 246 {6.HA} 3.965 0.050 0.050 ? 0.000 {?} {9.HN} 8.098 0.050 0.050 ? 0.000 {?} 66164396.00000 360409.50000 1 {?} 0 247 {11.HN} 7.869 0.050 0.050 ? 0.000 {?} {7.HA} 4.442 0.050 0.050 ? 0.000 {?} 4666290.00000 122090.25000 1 {?} 0 248 {13.HN} 7.505 0.050 0.050 ? 0.000 {?} {10.HA} 4.122 0.050 0.050 ? 0.000 {?} 7652339.00000 153189.75000 1 {?} 0 249 {10.HA} 4.119 0.050 0.050 ? 0.000 {?} {13.HN} 7.510 0.050 0.050 ? 0.000 {?} 3673625.75000 115324.25000 1 {?} 0 250 {11.HN} 7.867 0.050 0.050 ? 0.000 {?} {10.HB#} 3.970 0.050 0.050 ? 0.000 {?} 26699828.00000 644303.75000 1 {?} 0 251 {10.HB#} 3.967 0.050 0.050 ? 0.000 {?} {11.HN} 7.865 0.050 0.050 ? 0.000 {?} 23258806.00000 537549.00000 1 {?} 0 252 {2.HN} 9.533 0.050 0.050 ? 0.000 {?} {1.HA#} 3.942 0.050 0.050 ? 0.000 {?} 109642624.00000 778772.75000 1 {?} 0 253 {1.HA#} 3.963 0.050 0.050 ? 0.000 {?} {2.HN} 9.532 0.050 0.050 ? 0.000 {?} 43033660.00000 539338.25000 1 {?} 0 254 {11.HN} 7.865 0.050 0.050 ? 0.000 {?} {9.HA} 3.761 0.050 0.050 ? 0.000 {?} 6182155.00000 160039.25000 1 {?} 0 255 {6.HN} 8.220 0.050 0.050 ? 0.000 {?} {2.HA} 3.894 0.050 0.050 ? 0.000 {?} 8646125.00000 83956.00000 1 {?} 0 256 {9.HN} 8.103 0.050 0.050 ? 0.000 {?} {7.HA} 4.447 0.050 0.050 ? 0.000 {?} 4100349.50000 82180.00000 1 {?} 0 257 {13.HN} 7.507 0.050 0.050 ? 0.000 {?} {9.HA} 3.762 0.050 0.050 ? 0.000 {?} 4437463.00000 86100.75000 1 {?} 0 258 {9.HA} 3.767 0.050 0.050 ? 0.000 {?} {13.HN} 7.528 0.050 0.050 ? 0.000 {?} 2122589.75000 68940.75000 1 {?} 0 259 {3.HN} 8.893 0.050 0.050 ? 0.000 {?} {2.HB} 1.904 0.050 0.050 ? 0.000 {?} 5579363.50000 113614.75000 1 {?} 0 260 {2.HB} 1.906 0.050 0.050 ? 0.000 {?} {3.HN} 8.896 0.050 0.050 ? 0.000 {?} 31323044.00000 431330.50000 1 {?} 0 261 {4.HN} 7.689 0.050 0.050 ? 0.000 {?} {3.HB2} 1.551 0.050 0.050 ? 0.000 {?} 16668023.00000 334539.75000 1 {?} 0 262 {4.HN} 7.690 0.050 0.050 ? 0.000 {?} {3.HB1} 1.767 0.050 0.050 ? 0.000 {?} 30235830.00000 572484.00000 1 {?} 0 263 {3.HB1} 1.771 0.050 0.050 ? 0.000 {?} {4.HN} 7.692 0.050 0.050 ? 0.000 {?} 20489576.00000 361665.75000 1 {?} 0 264 {5.HN} 7.605 0.050 0.050 ? 0.000 {?} {4.HB#} 2.828 0.050 0.050 ? 0.000 {?} 119680160.00000 888370.00000 1 {?} 0 265 {4.HB#} 2.821 0.050 0.050 ? 0.000 {?} {5.HN} 7.607 0.050 0.050 ? 0.000 {?} 49579436.00000 749042.25000 1 {?} 0 266 {6.HN} 8.214 0.050 0.050 ? 0.000 {?} {5.HB} 2.093 0.050 0.050 ? 0.000 {?} 18939790.00000 337888.50000 1 {?} 0 267 {5.HB} 2.092 0.050 0.050 ? 0.000 {?} {6.HN} 8.219 0.050 0.050 ? 0.000 {?} 57206196.00000 624473.00000 1 {?} 0 268 {8.HN} 7.775 0.050 0.050 ? 0.000 {?} {7.HB2} 2.841 0.050 0.050 ? 0.000 {?} 63995696.00000 656525.75000 1 {?} 0 269 {8.HN} 7.772 0.050 0.050 ? 0.000 {?} {7.HB1} 2.874 0.050 0.050 ? 0.000 {?} 62601972.00000 565573.00000 1 {?} 0 270 {7.HB1} 2.903 0.050 0.050 ? 0.000 {?} {8.HN} 7.780 0.050 0.050 ? 0.000 {?} 46923132.00000 422775.50000 1 {?} 0 271 {7.HB2} 2.838 0.050 0.050 ? 0.000 {?} {8.HN} 7.787 0.050 0.050 ? 0.000 {?} 55657588.00000 616107.25000 1 {?} 0 272 {9.HN} 8.100 0.050 0.050 ? 0.000 {?} {8.HB1} 2.060 0.050 0.050 ? 0.000 {?} 14763168.00000 267725.00000 1 {?} 0 273 {9.HN} 8.100 0.050 0.050 ? 0.000 {?} {8.HB2} 1.936 0.050 0.050 ? 0.000 {?} 13472208.00000 232959.25000 1 {?} 0 274 {9.HN} 8.100 0.050 0.050 ? 0.000 {?} {8.HG#} 1.533 0.050 0.050 ? 0.000 {?} 22248154.00000 63087.75000 1 {?} 0 275 {9.HN} 8.100 0.050 0.050 ? 0.000 {?} {8.HD#} 1.649 0.050 0.050 ? 0.000 {?} 7248822.00000 108267.75000 1 {?} 0 276 {8.HB1} 2.064 0.050 0.050 ? 0.000 {?} {9.HN} 8.104 0.050 0.050 ? 0.000 {?} 23316456.00000 285009.00000 1 {?} 0 277 {8.HB2} 1.935 0.050 0.050 ? 0.000 {?} {9.HN} 8.101 0.050 0.050 ? 0.000 {?} 19686522.00000 255873.75000 1 {?} 0 278 {10.HN} 8.239 0.050 0.050 ? 0.000 {?} {9.HB} 2.286 0.050 0.050 ? 0.000 {?} 16289966.00000 385102.00000 1 {?} 0 279 {9.HB} 2.285 0.050 0.050 ? 0.000 {?} {10.HN} 8.239 0.050 0.050 ? 0.000 {?} 53014600.00000 634770.50000 1 {?} 0 280 {12.HN} 7.775 0.050 0.050 ? 0.000 {?} {11.HB1} 2.841 0.050 0.050 ? 0.000 {?} 63995696.00000 656525.75000 1 {?} 0 281 {13.HN} 7.507 0.050 0.050 ? 0.000 {?} {12.HB#} 1.646 0.050 0.050 ? 0.000 {?} 32882122.00000 494327.75000 1 {?} 0 282 {12.HB#} 1.650 0.050 0.050 ? 0.000 {?} {13.HN} 7.508 0.050 0.050 ? 0.000 {?} 17919530.00000 346679.75000 1 {?} 0 283 {3.HN} 8.894 0.050 0.050 ? 0.000 {?} {2.HG2#} 0.956 0.050 0.050 ? 0.000 {?} 8795440.00000 215442.25000 1 {?} 0 284 {10.HN} 8.238 0.050 0.050 ? 0.000 {?} {9.HG1#} 1.022 0.050 0.050 ? 0.000 {?} 30931468.00000 225449.00000 1 {?} 0 285 {10.HN} 8.238 0.050 0.050 ? 0.000 {?} {9.HG2#} 1.065 0.050 0.050 ? 0.000 {?} 13289840.00000 228819.00000 1 {?} 0 286 {6.HN} 8.215 0.050 0.050 ? 0.000 {?} {5.HG11} 1.668 0.050 0.050 ? 0.000 {?} 5049087.00000 85383.00000 1 {?} 0 287 {6.HN} 8.218 0.050 0.050 ? 0.000 {?} {5.HG12} 1.272 0.050 0.050 ? 0.000 {?} 2863279.25000 65721.00000 1 {?} 0 288 {12.HN} 7.776 0.050 0.050 ? 0.000 {?} {11.HB2} 2.831 0.050 0.050 ? 0.000 {?} 58685420.00000 613991.25000 1 {?} 0 289 {13.HN} 7.508 0.050 0.050 ? 0.000 {?} {12.HG} 1.205 0.050 0.050 ? 0.000 {?} 19327472.00000 291683.50000 1 {?} 0 290 {9.HG2#} 1.076 0.050 0.050 ? 0.000 {?} {10.HN} 8.236 0.050 0.050 ? 0.000 {?} 5292105.50000 140437.25000 1 {?} 0 291 {9.HG1#} 1.008 0.050 0.050 ? 0.000 {?} {10.HN} 8.239 0.050 0.050 ? 0.000 {?} 3033079.25000 85255.25000 1 {?} 0 292 {6.HB2} 1.563 0.050 0.050 ? 0.000 {?} {6.HN} 8.224 0.050 0.050 ? 0.000 {?} 38950600.00000 592477.25000 1 {?} 0 293 {5.HG11} 1.695 0.050 0.050 ? 0.000 {?} {6.HN} 8.215 0.050 0.050 ? 0.000 {?} 8472273.00000 132885.75000 1 {?} 0 294 {13.HD#} 7.343 0.050 0.050 ? 0.000 {?} {13.HA} 4.431 0.050 0.050 ? 0.000 {?} 31780438.00000 523198.75000 1 {?} 0 295 {13.HE#} 7.162 0.050 0.050 ? 0.000 {?} {13.HA} 4.429 0.050 0.050 ? 0.000 {?} 27667182.00000 106542.75000 1 {?} 0 296 {13.HN} 7.503 0.050 0.050 ? 0.000 {?} {11.HA} 4.531 0.050 0.050 ? 0.000 {?} 131089128.00000 188206.00000 1 {?} 0 297 {13.HD#} 7.343 0.050 0.050 ? 0.000 {?} {10.HA} 4.121 0.050 0.050 ? 0.000 {?} 12753826.00000 270387.25000 1 {?} 0 298 {13.HD#} 7.338 0.050 0.050 ? 0.000 {?} {9.HA} 3.763 0.050 0.050 ? 0.000 {?} 3295550.75000 82788.00000 1 {?} 0 299 {13.HD#} 7.342 0.050 0.050 ? 0.000 {?} {13.HB1} 3.293 0.050 0.050 ? 0.000 {?} 29647454.00000 502583.00000 1 {?} 0 300 {13.HE#} 7.160 0.050 0.050 ? 0.000 {?} {13.HB1} 3.297 0.050 0.050 ? 0.000 {?} 19014996.00000 81499.25000 1 {?} 0 301 {13.HD#} 7.339 0.050 0.050 ? 0.000 {?} {13.HB2} 2.895 0.050 0.050 ? 0.000 {?} 32739916.00000 618326.50000 1 {?} 0 302 {13.HE#} 7.157 0.050 0.050 ? 0.000 {?} {13.HB2} 2.902 0.050 0.050 ? 0.000 {?} 4388860.00000 88151.50000 1 {?} 0 303 {10.HA} 4.118 0.050 0.050 ? 0.000 {?} {13.HD#} 7.345 0.050 0.050 ? 0.000 {?} 4536665.50000 146871.00000 1 {?} 0 304 {13.HB1} 3.306 0.050 0.050 ? 0.000 {?} {13.HD#} 7.344 0.050 0.050 ? 0.000 {?} 9556409.00000 288217.75000 1 {?} 0 305 {13.HB2} 2.892 0.050 0.050 ? 0.000 {?} {13.HD#} 7.343 0.050 0.050 ? 0.000 {?} 13632836.00000 299236.25000 1 {?} 0 306 {13.HE#} 7.159 0.050 0.050 ? 0.000 {?} {13.HZ} 7.035 0.050 0.050 ? 0.000 {?} 99419592.00000 2801142.25000 1 {?} 0 307 {13.HZ} 7.054 0.050 0.050 ? 0.000 {?} {13.HE#} 7.159 0.050 0.050 ? 0.000 {?} 167429648.00000 4183207.50000 1 {?} 0 308 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 309 {13.HD#} 7.344 0.050 0.050 ? 0.000 {?} {10.HB#} 3.979 0.050 0.050 ? 0.000 {?} 5976117.50000 116184.25000 1 {?} 0 310 {12.HB#} 1.644 0.050 0.050 ? 0.000 {?} {13.HD#} 7.342 0.050 0.050 ? 0.000 {?} 3849090.75000 89781.75000 1 {?} 0 311 {10.HB#} 3.968 0.050 0.050 ? 0.000 {?} {13.HD#} 7.346 0.050 0.050 ? 0.000 {?} 1618089.62500 70541.50000 1 {?} 0 312 {9.HA} 3.760 0.050 0.050 ? 0.000 {?} {13.HD#} 7.349 0.050 0.050 ? 0.000 {?} 3517502.00000 62349.75000 1 {?} 0 313 {13.HN} 7.500 0.050 0.050 ? 0.000 {?} {13.HD#} 7.339 0.050 0.050 ? 0.000 {?} 29443850.00000 456084.50000 1 {?} 0 314 {13.HN} 7.508 0.050 0.050 ? 0.000 {?} {13.HE#} 7.160 0.050 0.050 ? 0.000 {?} 4105432.75000 101659.75000 1 {?} 0 315 {13.HE#} 7.167 0.050 0.050 ? 0.000 {?} {12.HN} 7.815 0.050 0.050 ? 0.000 {?} 5256743.00000 172588.50000 1 {?} 0 316 {13.HZ} 7.068 0.050 0.050 ? 0.000 {?} {12.HN} 7.805 0.050 0.050 ? 0.000 {?} 2052044.87500 80568.75000 1 {?} 0 317 {12.HN} 7.803 0.050 0.050 ? 0.000 {?} {13.HD#} 7.346 0.050 0.050 ? 0.000 {?} 4683858.00000 91511.75000 1 {?} 0 318 {5.HN} 7.609 0.050 0.050 ? 0.000 {?} {5.HD1#} 0.860 0.050 0.050 ? 0.000 {?} 25508622.00000 539204.25000 1 {?} 0 319 {2.HN} 9.533 0.050 0.050 ? 0.000 {?} {2.HD1#} 0.937 0.050 0.050 ? 0.000 {?} 23405178.00000 622125.00000 1 {?} 0 320 {14.H} 7.507 0.050 0.050 ? 0.000 {?} {14.H'} 7.236 0.050 0.050 ? 0.000 {?} 60601208.00000 1041553.00000 1 {?} 0 321 {14.H'} 7.235 0.050 0.050 ? 0.000 {?} {14.H} 7.516 0.050 0.050 ? 0.000 {?} 16315498.00000 740415.50000 1 {?} 0 322 {14.H'} 7.236 0.050 0.050 ? 0.000 {?} {13.HA} 4.430 0.050 0.050 ? 0.000 {?} 13484907.00000 287286.50000 1 {?} 0 323 {14.H'} 7.235 0.050 0.050 ? 0.000 {?} {11.HA} 4.542 0.050 0.050 ? 0.000 {?} 12651944.00000 209909.00000 1 {?} 0 324 {7.HD21} 6.822 0.050 0.050 ? 0.000 {?} {7.HA} 4.430 0.050 0.050 ? 0.000 {?} 21887776.00000 181937.50000 1 {?} 0 325 {14.H'} 7.236 0.050 0.050 ? 0.000 {?} {12.HA} 4.020 0.050 0.050 ? 0.000 {?} 3521781.50000 70871.50000 1 {?} 0 326 {14.H'} 7.236 0.050 0.050 ? 0.000 {?} {13.HB1} 3.296 0.050 0.050 ? 0.000 {?} 8004778.50000 162384.00000 1 {?} 0 327 {14.H'} 7.237 0.050 0.050 ? 0.000 {?} {13.HB2} 2.897 0.050 0.050 ? 0.000 {?} 33213140.00000 238573.50000 1 {?} 0 328 {7.HD21} 6.822 0.050 0.050 ? 0.000 {?} {7.HB2} 2.845 0.050 0.050 ? 0.000 {?} 10108919.00000 176602.25000 1 {?} 0 329 {7.HD21} 6.822 0.050 0.050 ? 0.000 {?} {7.HB1} 2.901 0.050 0.050 ? 0.000 {?} 10934471.00000 181067.75000 1 {?} 0 330 {11.HD21} 6.871 0.050 0.050 ? 0.000 {?} {11.HB2} 2.844 0.050 0.050 ? 0.000 {?} 15501232.00000 305374.25000 1 {?} 0 331 {11.HB2} 2.833 0.050 0.050 ? 0.000 {?} {11.HD21} 6.865 0.050 0.050 ? 0.000 {?} 16391917.00000 210132.50000 1 {?} 0 332 {7.HB1} 2.905 0.050 0.050 ? 0.000 {?} {7.HD21} 6.820 0.050 0.050 ? 0.000 {?} 58639328.00000 124371.75000 1 {?} 0 333 {7.HB2} 2.830 0.050 0.050 ? 0.000 {?} {7.HD21} 6.820 0.050 0.050 ? 0.000 {?} 10982210.00000 131171.75000 1 {?} 0 334 {13.HB2} 2.892 0.050 0.050 ? 0.000 {?} {14.H'} 7.242 0.050 0.050 ? 0.000 {?} 5666551.00000 188249.75000 1 {?} 0 335 {13.HB1} 3.307 0.050 0.050 ? 0.000 {?} {14.H'} 7.234 0.050 0.050 ? 0.000 {?} 6065384.00000 168216.00000 1 {?} 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . folded 16.021 ppm . . . 4.717 . . 30894 1 2 . . H 1 H . folded 16.021 ppm . . . 4.717 . . 30894 1 stop_ save_