data_30893 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30893 _Entry.Title ; NMR Structure of Schistocin-3 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. . . 30893 2 M. 'de Magalhaes' M. T.Q. . . 30893 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30893 'Antimicrobial peptide' . 30893 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30893 spectral_peak_list 1 30893 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 41 30893 '1H chemical shifts' 97 30893 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' 30893 1 . . 2021-09-07 2021-03-26 original author 'original release' 30893 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7M77 'BMRB Entry Tracking System' 30893 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30893 _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 . . . . 30893 1 2 E. Alves . . . . 30893 1 3 C. Ferreira C. S. . . 30893 1 4 A. Ferreira-Silva A. . . . 30893 1 5 A. Goes-Neto A. . . . 30893 1 6 R. Verly R. M. . . 30893 1 7 L. Liao L. M. . . 30893 1 8 S. Oliveira S. C. . . 30893 1 9 M. 'de Magalhaes' . . . . 30893 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30893 _Assembly.ID 1 _Assembly.Name GLY-ILE-LEU-ASP-ILE-LYS-ASN-LYS-VAL-SER-ASN-LEU-PHE-NH2 _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 . . . . . . 30893 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30893 _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 ; GILDIKNKVSNLFX ; _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 1460.741 _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 . 30893 1 2 . ILE . 30893 1 3 . LEU . 30893 1 4 . ASP . 30893 1 5 . ILE . 30893 1 6 . LYS . 30893 1 7 . ASN . 30893 1 8 . LYS . 30893 1 9 . VAL . 30893 1 10 . SER . 30893 1 11 . ASN . 30893 1 12 . LEU . 30893 1 13 . PHE . 30893 1 14 . NH2 . 30893 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 30893 1 . ILE 2 2 30893 1 . LEU 3 3 30893 1 . ASP 4 4 30893 1 . ILE 5 5 30893 1 . LYS 6 6 30893 1 . ASN 7 7 30893 1 . LYS 8 8 30893 1 . VAL 9 9 30893 1 . SER 10 10 30893 1 . ASN 11 11 30893 1 . LEU 12 12 30893 1 . PHE 13 13 30893 1 . NH2 14 14 30893 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 30893 _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 . 6184 organism . 'Schistosoma bovis' 'Blood fluke' . . Eukaryota Metazoa Schistosoma bovis . . . . . . . . . . . . . 30893 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 30893 _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' . . . . . . . . . . . . . . . . 30893 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 30893 _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 30893 NH2 N SMILES ACDLabs 10.04 30893 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30893 NH2 [NH2] SMILES CACTVS 3.341 30893 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30893 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30893 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30893 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 30893 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 . 30893 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30893 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30893 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 . 30893 NH2 2 . SING N HN2 N N 2 . 30893 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30893 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 %DSS, 90 % Buffer, 20 mM peptide, 200 mM DPC, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DSS 'natural abundance' . . . . . . 0.5 . . % . . . . 30893 1 2 Buffer 'natural abundance' . . . . . . 90 . . % . . . . 30893 1 3 peptide 'natural abundance' . . 1 $entity_1 . . 20 . . mM . . . . 30893 1 4 DPC 'natural abundance' . . . . . . 200 . . mM . . . . 30893 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 30893 _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 30893 1 pH 6.2 . pH 30893 1 pressure 1 . atm 30893 1 temperature 300 . K 30893 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30893 _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' . . 30893 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30893 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30893 _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 . . 30893 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30893 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30893 _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" . . 30893 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30893 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30893 _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' . . 30893 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30893 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 30893 _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 30893 _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 . . . 30893 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 30893 _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 . . . . . . . . . . . . . . . . . 30893 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30893 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30893 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 30893 _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 . . . . . 30893 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . 30893 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 30893 _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' . . . 30893 1 2 '2D 1H-1H NOESY' . . . 30893 1 3 '2D 1H-13C HSQC' . . . 30893 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 3.8947 . . . . . . . A 1 GLY HA2 . 30893 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.8911 . . . . . . . A 1 GLY HA3 . 30893 1 3 . 1 . 1 1 1 GLY CA C 13 43.4858 . . . . . . . A 1 GLY CA . 30893 1 4 . 1 . 1 2 2 ILE H H 1 9.3706 . . . . . . . A 2 ILE H . 30893 1 5 . 1 . 1 2 2 ILE HA H 1 3.8985 . . . . . . . A 2 ILE HA . 30893 1 6 . 1 . 1 2 2 ILE HB H 1 1.8936 . . . . . . . A 2 ILE HB . 30893 1 7 . 1 . 1 2 2 ILE HG12 H 1 1.5631 . . . . . . . A 2 ILE HG12 . 30893 1 8 . 1 . 1 2 2 ILE HG13 H 1 1.2894 . . . . . . . A 2 ILE HG13 . 30893 1 9 . 1 . 1 2 2 ILE HG21 H 1 0.9495 . . . . . . . A 2 ILE HG21 . 30893 1 10 . 1 . 1 2 2 ILE HG22 H 1 0.9495 . . . . . . . A 2 ILE HG22 . 30893 1 11 . 1 . 1 2 2 ILE HG23 H 1 0.9495 . . . . . . . A 2 ILE HG23 . 30893 1 12 . 1 . 1 2 2 ILE CA C 13 63.9326 . . . . . . . A 2 ILE CA . 30893 1 13 . 1 . 1 2 2 ILE CB C 13 38.1766 . . . . . . . A 2 ILE CB . 30893 1 14 . 1 . 1 2 2 ILE CG1 C 13 28.7517 . . . . . . . A 2 ILE CG1 . 30893 1 15 . 1 . 1 2 2 ILE CG2 C 13 17.9915 . . . . . . . A 2 ILE CG2 . 30893 1 16 . 1 . 1 3 3 LEU H H 1 8.6658 . . . . . . . A 3 LEU H . 30893 1 17 . 1 . 1 3 3 LEU HA H 1 4.0618 . . . . . . . A 3 LEU HA . 30893 1 18 . 1 . 1 3 3 LEU HB2 H 1 1.7007 . . . . . . . A 3 LEU HB2 . 30893 1 19 . 1 . 1 3 3 LEU HB3 H 1 1.5588 . . . . . . . A 3 LEU HB3 . 30893 1 20 . 1 . 1 3 3 LEU HD11 H 1 0.8584 . . . . . . . A 3 LEU HD11 . 30893 1 21 . 1 . 1 3 3 LEU HD12 H 1 0.8584 . . . . . . . A 3 LEU HD12 . 30893 1 22 . 1 . 1 3 3 LEU HD13 H 1 0.8584 . . . . . . . A 3 LEU HD13 . 30893 1 23 . 1 . 1 3 3 LEU HD21 H 1 0.9212 . . . . . . . A 3 LEU HD21 . 30893 1 24 . 1 . 1 3 3 LEU HD22 H 1 0.9212 . . . . . . . A 3 LEU HD22 . 30893 1 25 . 1 . 1 3 3 LEU HD23 H 1 0.9212 . . . . . . . A 3 LEU HD23 . 30893 1 26 . 1 . 1 3 3 LEU CA C 13 57.4751 . . . . . . . A 3 LEU CA . 30893 1 27 . 1 . 1 3 3 LEU CB C 13 40.9248 . . . . . . . A 3 LEU CB . 30893 1 28 . 1 . 1 3 3 LEU CD1 C 13 23.7136 . . . . . . . A 3 LEU CD1 . 30893 1 29 . 1 . 1 3 3 LEU CD2 C 13 24.8440 . . . . . . . A 3 LEU CD2 . 30893 1 30 . 1 . 1 4 4 ASP H H 1 7.7148 . . . . . . . A 4 ASP H . 30893 1 31 . 1 . 1 4 4 ASP HA H 1 4.4775 . . . . . . . A 4 ASP HA . 30893 1 32 . 1 . 1 4 4 ASP HB2 H 1 2.7696 . . . . . . . A 4 ASP HB2 . 30893 1 33 . 1 . 1 4 4 ASP HB3 H 1 2.7696 . . . . . . . A 4 ASP HB3 . 30893 1 34 . 1 . 1 4 4 ASP CA C 13 55.7447 . . . . . . . A 4 ASP CA . 30893 1 35 . 1 . 1 4 4 ASP CB C 13 40.7440 . . . . . . . A 4 ASP CB . 30893 1 36 . 1 . 1 5 5 ILE H H 1 7.7254 . . . . . . . A 5 ILE H . 30893 1 37 . 1 . 1 5 5 ILE HA H 1 3.7532 . . . . . . . A 5 ILE HA . 30893 1 38 . 1 . 1 5 5 ILE HB H 1 2.0274 . . . . . . . A 5 ILE HB . 30893 1 39 . 1 . 1 5 5 ILE HG12 H 1 1.6508 . . . . . . . A 5 ILE HG12 . 30893 1 40 . 1 . 1 5 5 ILE HG13 H 1 0.8863 . . . . . . . A 5 ILE HG13 . 30893 1 41 . 1 . 1 5 5 ILE HG21 H 1 0.8841 . . . . . . . A 5 ILE HG21 . 30893 1 42 . 1 . 1 5 5 ILE HG22 H 1 0.8841 . . . . . . . A 5 ILE HG22 . 30893 1 43 . 1 . 1 5 5 ILE HG23 H 1 0.8841 . . . . . . . A 5 ILE HG23 . 30893 1 44 . 1 . 1 5 5 ILE CA C 13 64.2982 . . . . . . . A 5 ILE CA . 30893 1 45 . 1 . 1 5 5 ILE CB C 13 37.7988 . . . . . . . A 5 ILE CB . 30893 1 46 . 1 . 1 5 5 ILE CG1 C 13 28.7365 . . . . . . . A 5 ILE CG1 . 30893 1 47 . 1 . 1 5 5 ILE CG2 C 13 17.8345 . . . . . . . A 5 ILE CG2 . 30893 1 48 . 1 . 1 6 6 LYS H H 1 8.2772 . . . . . . . A 6 LYS H . 30893 1 49 . 1 . 1 6 6 LYS HA H 1 3.7748 . . . . . . . A 6 LYS HA . 30893 1 50 . 1 . 1 6 6 LYS HB2 H 1 1.9951 . . . . . . . A 6 LYS HB2 . 30893 1 51 . 1 . 1 6 6 LYS HB3 H 1 1.8431 . . . . . . . A 6 LYS HB3 . 30893 1 52 . 1 . 1 6 6 LYS HG2 H 1 1.4277 . . . . . . . A 6 LYS HG2 . 30893 1 53 . 1 . 1 6 6 LYS HG3 H 1 1.4138 . . . . . . . A 6 LYS HG3 . 30893 1 54 . 1 . 1 6 6 LYS HD2 H 1 1.6553 . . . . . . . A 6 LYS HD2 . 30893 1 55 . 1 . 1 6 6 LYS HD3 H 1 1.6553 . . . . . . . A 6 LYS HD3 . 30893 1 56 . 1 . 1 6 6 LYS HE2 H 1 2.8601 . . . . . . . A 6 LYS HE2 . 30893 1 57 . 1 . 1 6 6 LYS HE3 H 1 2.8601 . . . . . . . A 6 LYS HE3 . 30893 1 58 . 1 . 1 6 6 LYS CA C 13 60.5138 . . . . . . . A 6 LYS CA . 30893 1 59 . 1 . 1 6 6 LYS CB C 13 32.2712 . . . . . . . A 6 LYS CB . 30893 1 60 . 1 . 1 7 7 ASN H H 1 8.1657 . . . . . . . A 7 ASN H . 30893 1 61 . 1 . 1 7 7 ASN HA H 1 4.4726 . . . . . . . A 7 ASN HA . 30893 1 62 . 1 . 1 7 7 ASN HB2 H 1 2.8835 . . . . . . . A 7 ASN HB2 . 30893 1 63 . 1 . 1 7 7 ASN HB3 H 1 2.8316 . . . . . . . A 7 ASN HB3 . 30893 1 64 . 1 . 1 7 7 ASN HD21 H 1 6.8554 . . . . . . . A 7 ASN HD21 . 30893 1 65 . 1 . 1 7 7 ASN HD22 H 1 7.6144 . . . . . . . A 7 ASN HD22 . 30893 1 66 . 1 . 1 7 7 ASN CA C 13 56.1738 . . . . . . . A 7 ASN CA . 30893 1 67 . 1 . 1 7 7 ASN CB C 13 41.9677 . . . . . . . A 7 ASN CB . 30893 1 68 . 1 . 1 8 8 LYS H H 1 7.8848 . . . . . . . A 8 LYS H . 30893 1 69 . 1 . 1 8 8 LYS HA H 1 4.1362 . . . . . . . A 8 LYS HA . 30893 1 70 . 1 . 1 8 8 LYS HB2 H 1 2.0007 . . . . . . . A 8 LYS HB2 . 30893 1 71 . 1 . 1 8 8 LYS HB3 H 1 2.0007 . . . . . . . A 8 LYS HB3 . 30893 1 72 . 1 . 1 8 8 LYS HG2 H 1 1.5070 . . . . . . . A 8 LYS HG2 . 30893 1 73 . 1 . 1 8 8 LYS HG3 H 1 1.5426 . . . . . . . A 8 LYS HG3 . 30893 1 74 . 1 . 1 8 8 LYS HD2 H 1 1.6728 . . . . . . . A 8 LYS HD2 . 30893 1 75 . 1 . 1 8 8 LYS HD3 H 1 1.6728 . . . . . . . A 8 LYS HD3 . 30893 1 76 . 1 . 1 8 8 LYS CA C 13 58.8431 . . . . . . . A 8 LYS CA . 30893 1 77 . 1 . 1 8 8 LYS CB C 13 32.6371 . . . . . . . A 8 LYS CB . 30893 1 78 . 1 . 1 8 8 LYS CG C 13 25.2734 . . . . . . . A 8 LYS CG . 30893 1 79 . 1 . 1 8 8 LYS CD C 13 29.4775 . . . . . . . A 8 LYS CD . 30893 1 80 . 1 . 1 9 9 VAL H H 1 8.1288 . . . . . . . A 9 VAL H . 30893 1 81 . 1 . 1 9 9 VAL HA H 1 3.7585 . . . . . . . A 9 VAL HA . 30893 1 82 . 1 . 1 9 9 VAL HB H 1 2.2257 . . . . . . . A 9 VAL HB . 30893 1 83 . 1 . 1 9 9 VAL HG11 H 1 0.9992 . . . . . . . A 9 VAL HG11 . 30893 1 84 . 1 . 1 9 9 VAL HG12 H 1 0.9992 . . . . . . . A 9 VAL HG12 . 30893 1 85 . 1 . 1 9 9 VAL HG13 H 1 0.9992 . . . . . . . A 9 VAL HG13 . 30893 1 86 . 1 . 1 9 9 VAL HG21 H 1 1.0379 . . . . . . . A 9 VAL HG21 . 30893 1 87 . 1 . 1 9 9 VAL HG22 H 1 1.0379 . . . . . . . A 9 VAL HG22 . 30893 1 88 . 1 . 1 9 9 VAL HG23 H 1 1.0379 . . . . . . . A 9 VAL HG23 . 30893 1 89 . 1 . 1 9 9 VAL CA C 13 65.8913 . . . . . . . A 9 VAL CA . 30893 1 90 . 1 . 1 9 9 VAL CB C 13 31.7864 . . . . . . . A 9 VAL CB . 30893 1 91 . 1 . 1 9 9 VAL CG1 C 13 22.1455 . . . . . . . A 9 VAL CG1 . 30893 1 92 . 1 . 1 9 9 VAL CG2 C 13 22.7306 . . . . . . . A 9 VAL CG2 . 30893 1 93 . 1 . 1 10 10 SER H H 1 8.2773 . . . . . . . A 10 SER H . 30893 1 94 . 1 . 1 10 10 SER HA H 1 4.1249 . . . . . . . A 10 SER HA . 30893 1 95 . 1 . 1 10 10 SER HB2 H 1 3.9911 . . . . . . . A 10 SER HB2 . 30893 1 96 . 1 . 1 10 10 SER HB3 H 1 3.9509 . . . . . . . A 10 SER HB3 . 30893 1 97 . 1 . 1 10 10 SER CA C 13 62.1128 . . . . . . . A 10 SER CA . 30893 1 98 . 1 . 1 10 10 SER CB C 13 62.9849 . . . . . . . A 10 SER CB . 30893 1 99 . 1 . 1 11 11 ASN H H 1 7.8801 . . . . . . . A 11 ASN H . 30893 1 100 . 1 . 1 11 11 ASN HA H 1 4.5109 . . . . . . . A 11 ASN HA . 30893 1 101 . 1 . 1 11 11 ASN HB2 H 1 2.8735 . . . . . . . A 11 ASN HB2 . 30893 1 102 . 1 . 1 11 11 ASN HB3 H 1 2.8051 . . . . . . . A 11 ASN HB3 . 30893 1 103 . 1 . 1 11 11 ASN HD21 H 1 6.8663 . . . . . . . A 11 ASN HD21 . 30893 1 104 . 1 . 1 11 11 ASN HD22 H 1 7.7177 . . . . . . . A 11 ASN HD22 . 30893 1 105 . 1 . 1 11 11 ASN CA C 13 55.2063 . . . . . . . A 11 ASN CA . 30893 1 106 . 1 . 1 11 11 ASN CB C 13 38.4588 . . . . . . . A 11 ASN CB . 30893 1 107 . 1 . 1 12 12 LEU H H 1 7.7296 . . . . . . . A 12 LEU H . 30893 1 108 . 1 . 1 12 12 LEU HA H 1 4.0111 . . . . . . . A 12 LEU HA . 30893 1 109 . 1 . 1 12 12 LEU HB2 H 1 1.6393 . . . . . . . A 12 LEU HB2 . 30893 1 110 . 1 . 1 12 12 LEU HB3 H 1 1.6393 . . . . . . . A 12 LEU HB3 . 30893 1 111 . 1 . 1 12 12 LEU HG H 1 1.2011 . . . . . . . A 12 LEU HG . 30893 1 112 . 1 . 1 12 12 LEU HD11 H 1 0.7424 . . . . . . . A 12 LEU HD11 . 30893 1 113 . 1 . 1 12 12 LEU HD12 H 1 0.7424 . . . . . . . A 12 LEU HD12 . 30893 1 114 . 1 . 1 12 12 LEU HD13 H 1 0.7424 . . . . . . . A 12 LEU HD13 . 30893 1 115 . 1 . 1 12 12 LEU HD21 H 1 0.8177 . . . . . . . A 12 LEU HD21 . 30893 1 116 . 1 . 1 12 12 LEU HD22 H 1 0.8177 . . . . . . . A 12 LEU HD22 . 30893 1 117 . 1 . 1 12 12 LEU HD23 H 1 0.8177 . . . . . . . A 12 LEU HD23 . 30893 1 118 . 1 . 1 12 12 LEU CA C 13 57.0413 . . . . . . . A 12 LEU CA . 30893 1 119 . 1 . 1 12 12 LEU CB C 13 42.2940 . . . . . . . A 12 LEU CB . 30893 1 120 . 1 . 1 12 12 LEU CG C 13 24.3836 . . . . . . . A 12 LEU CG . 30893 1 121 . 1 . 1 12 12 LEU CD1 C 13 23.8230 . . . . . . . A 12 LEU CD1 . 30893 1 122 . 1 . 1 12 12 LEU CD2 C 13 25.3127 . . . . . . . A 12 LEU CD2 . 30893 1 123 . 1 . 1 13 13 PHE H H 1 7.5316 . . . . . . . A 13 PHE H . 30893 1 124 . 1 . 1 13 13 PHE HA H 1 4.4290 . . . . . . . A 13 PHE HA . 30893 1 125 . 1 . 1 13 13 PHE HB2 H 1 3.2881 . . . . . . . A 13 PHE HB2 . 30893 1 126 . 1 . 1 13 13 PHE HB3 H 1 2.8772 . . . . . . . A 13 PHE HB3 . 30893 1 127 . 1 . 1 13 13 PHE HD1 H 1 7.2953 . . . . . . . A 13 PHE HD1 . 30893 1 128 . 1 . 1 13 13 PHE HD2 H 1 7.2953 . . . . . . . A 13 PHE HD2 . 30893 1 129 . 1 . 1 13 13 PHE HE1 H 1 7.1519 . . . . . . . A 13 PHE HE1 . 30893 1 130 . 1 . 1 13 13 PHE HE2 H 1 7.1519 . . . . . . . A 13 PHE HE2 . 30893 1 131 . 1 . 1 13 13 PHE HZ H 1 7.0350 . . . . . . . A 13 PHE HZ . 30893 1 132 . 1 . 1 13 13 PHE CA C 13 58.1090 . . . . . . . A 13 PHE CA . 30893 1 133 . 1 . 1 13 13 PHE CB C 13 40.1153 . . . . . . . A 13 PHE CB . 30893 1 134 . 1 . 1 13 13 PHE CD1 C 13 132.0816 . . . . . . . A 13 PHE CD1 . 30893 1 135 . 1 . 1 13 13 PHE CE1 C 13 130.7483 . . . . . . . A 13 PHE CE1 . 30893 1 136 . 1 . 1 13 13 PHE CZ C 13 128.8194 . . . . . . . A 13 PHE CZ . 30893 1 137 . 1 . 1 14 14 NH2 HN1 H 1 7.1541 . . . . . . . A 14 NH2 HN1 . 30893 1 138 . 1 . 1 14 14 NH2 HN2 H 1 7.3584 . . . . . . . A 14 NH2 HN2 . 30893 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 30893 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1H 1H None {6009.62 } {5000.00 } {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.HA} 3.898 0.050 0.050 ? 0.000 {?} {3.HN} 8.667 0.050 0.050 ? 0.000 {?} 455748.43750 54191.31250 1 {?} 0 2 {3.HA} 4.056 0.050 0.050 ? 0.000 {?} {4.HN} 7.714 0.050 0.050 ? 0.000 {?} 379321.87500 43761.18750 1 {?} 0 3 {4.HN} 7.722 0.050 0.050 ? 0.000 {?} {3.HA} 4.042 0.050 0.050 ? 0.000 {?} 932364.25000 106279.56250 1 {?} 0 4 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 5 {7.HN} 8.169 0.050 0.050 ? 0.000 {?} {6.HA} 3.775 0.050 0.050 ? 0.000 {?} 298957.56250 35683.56250 1 {?} 0 6 {8.HN} 7.887 0.050 0.050 ? 0.000 {?} {7.HA} 4.475 0.050 0.050 ? 0.000 {?} 704182.50000 80707.31250 1 {?} 0 7 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 8 {9.HN} 8.124 0.050 0.050 ? 0.000 {?} {8.HA} 4.139 0.050 0.050 ? 0.000 {?} 265670.06250 31550.81250 1 {?} 0 9 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 10 {8.HA} 4.131 0.050 0.050 ? 0.000 {?} {9.HN} 8.139 0.050 0.050 ? 0.000 {?} 286038.12500 32581.43750 1 {?} 0 11 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 12 {13.HN} 7.533 0.050 0.050 ? 0.000 {?} {12.HA} 4.011 0.050 0.050 ? 0.000 {?} 376557.12500 43630.12500 1 {?} 0 13 {12.HA} 4.007 0.050 0.050 ? 0.000 {?} {13.HN} 7.531 0.050 0.050 ? 0.000 {?} 215040.00000 25867.06250 1 {?} 0 14 {2.HN} 9.372 0.050 0.050 ? 0.000 {?} {2.HG12} 1.291 0.050 0.050 ? 0.000 {?} 319728.56250 39590.56250 1 {?} 0 15 {2.HN} 9.371 0.050 0.050 ? 0.000 {?} {2.HG11} 1.567 0.050 0.050 ? 0.000 {?} 390283.25000 47570.12500 1 {?} 0 16 {2.HG11} 1.560 0.050 0.050 ? 0.000 {?} {2.HN} 9.371 0.050 0.050 ? 0.000 {?} 236894.87500 27288.81250 1 {?} 0 17 {2.HB} 1.895 0.050 0.050 ? 0.000 {?} {2.HN} 9.372 0.050 0.050 ? 0.000 {?} 799362.93750 94075.18750 1 {?} 0 18 {2.HN} 9.371 0.050 0.050 ? 0.000 {?} {2.HA} 3.902 0.050 0.050 ? 0.000 {?} 1305610.18750 158903.93750 1 {?} 0 19 {3.HN} 8.665 0.050 0.050 ? 0.000 {?} {3.HA} 4.065 0.050 0.050 ? 0.000 {?} -11973.50000 -1690.12500 1 {?} 0 20 {4.HN} 7.718 0.050 0.050 ? 0.000 {?} {4.HA} 4.476 0.050 0.050 ? 0.000 {?} 1609412.06250 189543.93750 1 {?} 0 21 {5.HN} 7.730 0.050 0.050 ? 0.000 {?} {5.HA} 3.754 0.050 0.050 ? 0.000 {?} 927922.18750 111081.93750 1 {?} 0 22 {6.HN} 8.277 0.050 0.050 ? 0.000 {?} {6.HA} 3.769 0.050 0.050 ? 0.000 {?} 559872.56250 69025.43750 1 {?} 0 23 {7.HN} 8.170 0.050 0.050 ? 0.000 {?} {7.HA} 4.468 0.050 0.050 ? 0.000 {?} 541486.25000 66328.68750 1 {?} 0 24 {8.HN} 7.883 0.050 0.050 ? 0.000 {?} {8.HA} 4.138 0.050 0.050 ? 0.000 {?} 1287677.68750 153691.93750 1 {?} 0 25 {9.HN} 8.127 0.050 0.050 ? 0.000 {?} {9.HA} 3.762 0.050 0.050 ? 0.000 {?} 563385.68750 67516.87500 1 {?} 0 26 {10.HN} 8.278 0.050 0.050 ? 0.000 {?} {10.HA} 4.122 0.050 0.050 ? 0.000 {?} 424746.25000 51211.37500 1 {?} 0 27 {11.HN} 7.878 0.050 0.050 ? 0.000 {?} {11.HA} 4.510 0.050 0.050 ? 0.000 {?} 1158568.87500 140085.43750 1 {?} 0 28 {12.HN} 7.732 0.050 0.050 ? 0.000 {?} {12.HA} 4.018 0.050 0.050 ? 0.000 {?} 1058470.43750 124756.68750 1 {?} 0 29 {13.HN} 7.532 0.050 0.050 ? 0.000 {?} {13.HA} 4.428 0.050 0.050 ? 0.000 {?} 757523.37500 88227.68750 1 {?} 0 30 {2.HN} 9.371 0.050 0.050 ? 0.000 {?} {2.HB} 1.896 0.050 0.050 ? 0.000 {?} 950857.93750 116506.87500 1 {?} 0 31 {2.HN} 9.372 0.050 0.050 ? 0.000 {?} {2.HG2#} 0.944 0.050 0.050 ? 0.000 {?} 783487.43750 95040.43750 1 {?} 0 32 {2.HA} 3.900 0.050 0.050 ? 0.000 {?} {2.HN} 9.371 0.050 0.050 ? 0.000 {?} 1081232.00000 123695.93750 1 {?} 0 33 {2.HB} 1.895 0.050 0.050 ? 0.000 {?} {2.HN} 9.372 0.050 0.050 ? 0.000 {?} 799362.93750 94075.18750 1 {?} 0 34 {3.HB1} 1.696 0.050 0.050 ? 0.000 {?} {3.HN} 8.668 0.050 0.050 ? 0.000 {?} 982897.93750 113456.62500 1 {?} 0 35 {3.HA} 4.058 0.050 0.050 ? 0.000 {?} {3.HN} 8.668 0.050 0.050 ? 0.000 {?} 461438.12500 54418.37500 1 {?} 0 36 {3.HN} 8.661 0.050 0.050 ? 0.000 {?} {3.HB2} 1.562 0.050 0.050 ? 0.000 {?} -7542.75000 -1127.75000 1 {?} 0 37 {3.HN} 8.665 0.050 0.050 ? 0.000 {?} {3.HB1} 1.715 0.050 0.050 ? 0.000 {?} 30884.06250 4079.12500 1 {?} 0 38 {4.HN} 7.718 0.050 0.050 ? 0.000 {?} {4.HB#} 2.783 0.050 0.050 ? 0.000 {?} 2158317.06250 251674.68750 1 {?} 0 39 {4.HB#} 2.766 0.050 0.050 ? 0.000 {?} {4.HN} 7.719 0.050 0.050 ? 0.000 {?} 1793957.43750 208733.93750 1 {?} 0 40 {5.HA} 3.751 0.050 0.050 ? 0.000 {?} {5.HN} 7.730 0.050 0.050 ? 0.000 {?} 826015.75000 95398.68750 1 {?} 0 41 {5.HN} 7.726 0.050 0.050 ? 0.000 {?} {5.HB} 2.028 0.050 0.050 ? 0.000 {?} 1158037.75000 136242.68750 1 {?} 0 42 {5.HN} 7.726 0.050 0.050 ? 0.000 {?} {5.HG2#} 0.870 0.050 0.050 ? 0.000 {?} 1281724.75000 149159.75000 1 {?} 0 43 {5.HB} 2.027 0.050 0.050 ? 0.000 {?} {5.HN} 7.727 0.050 0.050 ? 0.000 {?} 886819.68750 101742.50000 1 {?} 0 44 {5.HG2#} 0.884 0.050 0.050 ? 0.000 {?} {5.HN} 7.723 0.050 0.050 ? 0.000 {?} 74055.56250 8974.43750 1 {?} 0 45 {2.HB} 1.893 0.050 0.050 ? 0.000 {?} {2.HA} 3.899 0.050 0.050 ? 0.000 {?} 1079838.37500 126391.37500 1 {?} 0 46 {2.HG2#} 0.956 0.050 0.050 ? 0.000 {?} {2.HA} 3.901 0.050 0.050 ? 0.000 {?} 162317.81250 20561.93750 1 {?} 0 47 {2.HG2#} 0.955 0.050 0.050 ? 0.000 {?} {2.HB} 1.895 0.050 0.050 ? 0.000 {?} 366738.18750 50386.37500 1 {?} 0 48 {2.HB} 1.892 0.050 0.050 ? 0.000 {?} {2.HG2#} 0.937 0.050 0.050 ? 0.000 {?} 1545407.18750 177833.87500 1 {?} 0 49 {2.HA} 3.897 0.050 0.050 ? 0.000 {?} {2.HB} 1.897 0.050 0.050 ? 0.000 {?} 1409208.75000 167684.68750 1 {?} 0 50 {2.HA} 3.897 0.050 0.050 ? 0.000 {?} {2.HG2#} 0.928 0.050 0.050 ? 0.000 {?} 1934955.18750 227261.68750 1 {?} 0 51 {3.HA} 4.058 0.050 0.050 ? 0.000 {?} {3.HB2} 1.565 0.050 0.050 ? 0.000 {?} 716154.25000 83302.68750 1 {?} 0 52 {3.HA} 4.059 0.050 0.050 ? 0.000 {?} {3.HB1} 1.697 0.050 0.050 ? 0.000 {?} 967614.37500 112600.37500 1 {?} 0 53 {3.HB1} 1.696 0.050 0.050 ? 0.000 {?} {3.HA} 4.065 0.050 0.050 ? 0.000 {?} 1060480.25000 120298.31250 1 {?} 0 54 {3.HB2} 1.547 0.050 0.050 ? 0.000 {?} {3.HA} 4.056 0.050 0.050 ? 0.000 {?} 700442.56250 79395.37500 1 {?} 0 55 {4.HB#} 2.768 0.050 0.050 ? 0.000 {?} {4.HA} 4.478 0.050 0.050 ? 0.000 {?} 2100392.00000 243725.06250 1 {?} 0 56 {5.HA} 3.748 0.050 0.050 ? 0.000 {?} {5.HB} 2.012 0.050 0.050 ? 0.000 {?} 1360809.50000 158477.93750 1 {?} 0 57 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 58 {5.HB} 2.024 0.050 0.050 ? 0.000 {?} {5.HA} 3.758 0.050 0.050 ? 0.000 {?} 935825.06250 106758.87500 1 {?} 0 59 {5.HG2#} 0.887 0.050 0.050 ? 0.000 {?} {5.HA} 3.763 0.050 0.050 ? 0.000 {?} 102732.50000 12424.00000 1 {?} 0 60 {5.HG2#} 0.888 0.050 0.050 ? 0.000 {?} {5.HB} 2.027 0.050 0.050 ? 0.000 {?} 184310.75000 23421.87500 1 {?} 0 61 {5.HB} 2.027 0.050 0.050 ? 0.000 {?} {5.HG2#} 0.880 0.050 0.050 ? 0.000 {?} 1715628.62500 196422.06250 1 {?} 0 62 {6.HN} 8.276 0.050 0.050 ? 0.000 {?} {6.HB1} 2.005 0.050 0.050 ? 0.000 {?} 507018.87500 61630.43750 1 {?} 0 63 {6.HN} 8.277 0.050 0.050 ? 0.000 {?} {6.HB2} 1.842 0.050 0.050 ? 0.000 {?} 420665.62500 51289.56250 1 {?} 0 64 {6.HA} 3.773 0.050 0.050 ? 0.000 {?} {6.HN} 8.277 0.050 0.050 ? 0.000 {?} 1010100.81250 114508.37500 1 {?} 0 65 {6.HB2} 1.840 0.050 0.050 ? 0.000 {?} {6.HN} 8.274 0.050 0.050 ? 0.000 {?} 713043.06250 81938.43750 1 {?} 0 66 {6.HB1} 2.002 0.050 0.050 ? 0.000 {?} {6.HA} 3.766 0.050 0.050 ? 0.000 {?} 974250.56250 110075.06250 1 {?} 0 67 {6.HB2} 1.833 0.050 0.050 ? 0.000 {?} {6.HA} 3.779 0.050 0.050 ? 0.000 {?} 668258.68750 76845.25000 1 {?} 0 68 {6.HA} 3.775 0.050 0.050 ? 0.000 {?} {6.HB2} 1.844 0.050 0.050 ? 0.000 {?} 1012575.18750 117949.68750 1 {?} 0 69 {6.HA} 3.775 0.050 0.050 ? 0.000 {?} {6.HB1} 1.995 0.050 0.050 ? 0.000 {?} 1059313.56250 121215.31250 1 {?} 0 70 {7.HN} 8.172 0.050 0.050 ? 0.000 {?} {7.HB2} 2.854 0.050 0.050 ? 0.000 {?} 749820.50000 89223.43750 1 {?} 0 71 {7.HN} 8.173 0.050 0.050 ? 0.000 {?} {7.HB1} 2.882 0.050 0.050 ? 0.000 {?} 652982.87500 77440.93750 1 {?} 0 72 {7.HB2} 2.826 0.050 0.050 ? 0.000 {?} {7.HN} 8.168 0.050 0.050 ? 0.000 {?} 791493.50000 93531.93750 1 {?} 0 73 {7.HB1} 2.872 0.050 0.050 ? 0.000 {?} {7.HN} 8.168 0.050 0.050 ? 0.000 {?} 591168.43750 67240.62500 1 {?} 0 74 {7.HB2} 2.829 0.050 0.050 ? 0.000 {?} {7.HA} 4.482 0.050 0.050 ? 0.000 {?} 1801740.81250 206310.43750 1 {?} 0 75 {7.HB1} 2.869 0.050 0.050 ? 0.000 {?} {7.HA} 4.464 0.050 0.050 ? 0.000 {?} 1471403.25000 165431.87500 1 {?} 0 76 {8.HA} 4.133 0.050 0.050 ? 0.000 {?} {8.HN} 7.884 0.050 0.050 ? 0.000 {?} 688258.87500 80345.43750 1 {?} 0 77 {8.HN} 7.885 0.050 0.050 ? 0.000 {?} {8.HB#} 1.998 0.050 0.050 ? 0.000 {?} 875790.25000 105699.12500 1 {?} 0 78 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 79 {8.HN} 7.885 0.050 0.050 ? 0.000 {?} {8.HD#} 1.647 0.050 0.050 ? 0.000 {?} 607399.62500 71283.75000 1 {?} 0 80 {8.HN} 7.888 0.050 0.050 ? 0.000 {?} {8.HG2} 1.541 0.050 0.050 ? 0.000 {?} 590016.68750 70146.25000 1 {?} 0 81 {8.HN} 7.885 0.050 0.050 ? 0.000 {?} {8.HG1} 1.512 0.050 0.050 ? 0.000 {?} 512312.18750 60432.18750 1 {?} 0 82 {8.HA} 4.140 0.050 0.050 ? 0.000 {?} {8.HB2} 1.996 0.050 0.050 ? 0.000 {?} 507429.87500 58752.31250 1 {?} 0 83 {8.HA} 4.137 0.050 0.050 ? 0.000 {?} {?} 1.882 0.050 0.050 ? 0.000 {?} 698544.31250 80839.18750 1 {?} 0 84 {8.HA} 4.141 0.050 0.050 ? 0.000 {?} {8.HD#} 1.683 0.050 0.050 ? 0.000 {?} 407319.62500 46636.50000 1 {?} 0 85 {?} 1.881 0.050 0.050 ? 0.000 {?} {8.HD#} 1.686 0.050 0.050 ? 0.000 {?} 514690.56250 57771.75000 1 {?} 0 86 {8.HD#} 1.680 0.050 0.050 ? 0.000 {?} {?} 1.881 0.050 0.050 ? 0.000 {?} 1261161.43750 142471.37500 1 {?} 0 87 {8.HB2} 1.996 0.050 0.050 ? 0.000 {?} {8.HA} 4.140 0.050 0.050 ? 0.000 {?} 624633.25000 71834.37500 1 {?} 0 88 {?} 1.876 0.050 0.050 ? 0.000 {?} {8.HA} 4.130 0.050 0.050 ? 0.000 {?} 1016231.12500 116239.62500 1 {?} 0 89 {8.HD#} 1.674 0.050 0.050 ? 0.000 {?} {8.HA} 4.130 0.050 0.050 ? 0.000 {?} 488367.81250 53817.37500 1 {?} 0 90 {8.HG2} 1.546 0.050 0.050 ? 0.000 {?} {8.HA} 4.141 0.050 0.050 ? 0.000 {?} 407813.37500 45490.50000 1 {?} 0 91 {8.HG1} 1.512 0.050 0.050 ? 0.000 {?} {8.HA} 4.143 0.050 0.050 ? 0.000 {?} 325444.93750 36223.62500 1 {?} 0 92 {8.HB#} 1.997 0.050 0.050 ? 0.000 {?} {8.HN} 7.885 0.050 0.050 ? 0.000 {?} 570806.68750 65880.06250 1 {?} 0 93 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 94 {9.HN} 8.127 0.050 0.050 ? 0.000 {?} {9.HB} 2.227 0.050 0.050 ? 0.000 {?} 557595.56250 66182.68750 1 {?} 0 95 {9.HN} 8.127 0.050 0.050 ? 0.000 {?} {9.HG2#} 1.048 0.050 0.050 ? 0.000 {?} 1005224.81250 118425.25000 1 {?} 0 96 {9.HN} 8.125 0.050 0.050 ? 0.000 {?} {9.HG1#} 1.008 0.050 0.050 ? 0.000 {?} 831426.06250 98931.43750 1 {?} 0 97 {9.HA} 3.761 0.050 0.050 ? 0.000 {?} {9.HB} 2.226 0.050 0.050 ? 0.000 {?} 911327.87500 105713.37500 1 {?} 0 98 {9.HA} 3.755 0.050 0.050 ? 0.000 {?} {9.HG1#} 1.011 0.050 0.050 ? 0.000 {?} 2468137.43750 283261.93750 1 {?} 0 99 {9.HA} 3.758 0.050 0.050 ? 0.000 {?} {9.HG2#} 1.026 0.050 0.050 ? 0.000 {?} 2721537.37500 315681.93750 1 {?} 0 100 {9.HB} 2.224 0.050 0.050 ? 0.000 {?} {9.HG1#} 1.018 0.050 0.050 ? 0.000 {?} 2277676.06250 261199.56250 1 {?} 0 101 {9.HB} 2.224 0.050 0.050 ? 0.000 {?} {9.HG2#} 1.018 0.050 0.050 ? 0.000 {?} 2285650.87500 260774.56250 1 {?} 0 102 {9.HG2#} 1.039 0.050 0.050 ? 0.000 {?} {9.HG1#} 1.012 0.050 0.050 ? 0.000 {?} 5619620.87500 657319.00000 1 {?} 0 103 {9.HG1#} 0.992 0.050 0.050 ? 0.000 {?} {9.HG2#} 1.017 0.050 0.050 ? 0.000 {?} 4803117.00000 564430.62500 1 {?} 0 104 {9.HG2#} 1.042 0.050 0.050 ? 0.000 {?} {9.HB} 2.226 0.050 0.050 ? 0.000 {?} 493828.06250 60088.62500 1 {?} 0 105 {9.HG1#} 0.989 0.050 0.050 ? 0.000 {?} {9.HB} 2.228 0.050 0.050 ? 0.000 {?} 399117.18750 47779.75000 1 {?} 0 106 {9.HG1#} 0.991 0.050 0.050 ? 0.000 {?} {9.HA} 3.764 0.050 0.050 ? 0.000 {?} 307146.06250 37065.50000 1 {?} 0 107 {9.HG2#} 1.042 0.050 0.050 ? 0.000 {?} {9.HA} 3.761 0.050 0.050 ? 0.000 {?} 557429.43750 67177.37500 1 {?} 0 108 {9.HB} 2.219 0.050 0.050 ? 0.000 {?} {9.HA} 3.767 0.050 0.050 ? 0.000 {?} 826460.62500 94888.25000 1 {?} 0 109 {9.HB} 2.223 0.050 0.050 ? 0.000 {?} {9.HN} 8.132 0.050 0.050 ? 0.000 {?} 768318.50000 89035.25000 1 {?} 0 110 {9.HG2#} 1.042 0.050 0.050 ? 0.000 {?} {9.HN} 8.131 0.050 0.050 ? 0.000 {?} 356744.93750 43186.62500 1 {?} 0 111 {9.HG1#} 0.992 0.050 0.050 ? 0.000 {?} {9.HN} 8.127 0.050 0.050 ? 0.000 {?} 126864.43750 14345.50000 1 {?} 0 112 {9.HA} 3.759 0.050 0.050 ? 0.000 {?} {9.HN} 8.137 0.050 0.050 ? 0.000 {?} 948892.25000 109297.56250 1 {?} 0 113 {10.HN} 8.277 0.050 0.050 ? 0.000 {?} {10.HB1} 3.977 0.050 0.050 ? 0.000 {?} 450722.81250 55141.37500 1 {?} 0 114 {10.HN} 8.277 0.050 0.050 ? 0.000 {?} {10.HB2} 3.958 0.050 0.050 ? 0.000 {?} 445728.68750 54872.81250 1 {?} 0 115 {10.HA} 4.125 0.050 0.050 ? 0.000 {?} {10.HN} 8.278 0.050 0.050 ? 0.000 {?} 587710.06250 71067.62500 1 {?} 0 116 {10.HB1} 3.998 0.050 0.050 ? 0.000 {?} {10.HN} 8.278 0.050 0.050 ? 0.000 {?} 520025.31250 60912.87500 1 {?} 0 117 {10.HB2} 3.947 0.050 0.050 ? 0.000 {?} {10.HN} 8.278 0.050 0.050 ? 0.000 {?} 563322.62500 66804.62500 1 {?} 0 118 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 119 {10.HB2} 3.948 0.050 0.050 ? 0.000 {?} {10.HA} 4.121 0.050 0.050 ? 0.000 {?} 1852327.87500 216401.87500 1 {?} 0 120 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 121 {10.HA} 4.122 0.050 0.050 ? 0.000 {?} {10.HB2} 3.949 0.050 0.050 ? 0.000 {?} 1544095.62500 180951.93750 1 {?} 0 122 {11.HN} 7.878 0.050 0.050 ? 0.000 {?} {11.HB2} 2.818 0.050 0.050 ? 0.000 {?} 1909870.75000 226558.00000 1 {?} 0 123 {11.HN} 7.881 0.050 0.050 ? 0.000 {?} {11.HB1} 2.863 0.050 0.050 ? 0.000 {?} 1882760.62500 222739.56250 1 {?} 0 124 {11.HB2} 2.804 0.050 0.050 ? 0.000 {?} {11.HN} 7.881 0.050 0.050 ? 0.000 {?} 1133414.00000 134194.06250 1 {?} 0 125 {11.HB1} 2.887 0.050 0.050 ? 0.000 {?} {11.HN} 7.879 0.050 0.050 ? 0.000 {?} 599334.81250 69100.00000 1 {?} 0 126 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 127 {11.HB1} 2.877 0.050 0.050 ? 0.000 {?} {11.HA} 4.493 0.050 0.050 ? 0.000 {?} 1229546.50000 137846.62500 1 {?} 0 128 {12.HA} 4.008 0.050 0.050 ? 0.000 {?} {12.HG} 1.200 0.050 0.050 ? 0.000 {?} 943795.12500 110549.56250 1 {?} 0 129 {12.HA} 4.011 0.050 0.050 ? 0.000 {?} {12.HB#} 1.639 0.050 0.050 ? 0.000 {?} 1163350.31250 134385.00000 1 {?} 0 130 {12.HN} 7.731 0.050 0.050 ? 0.000 {?} {12.HG} 1.208 0.050 0.050 ? 0.000 {?} 1213612.68750 145121.75000 1 {?} 0 131 {12.HN} 7.731 0.050 0.050 ? 0.000 {?} {12.HB#} 1.647 0.050 0.050 ? 0.000 {?} 2423189.81250 286013.18750 1 {?} 0 132 {12.HB#} 1.632 0.050 0.050 ? 0.000 {?} {12.HA} 4.017 0.050 0.050 ? 0.000 {?} 1010901.31250 115012.62500 1 {?} 0 133 {12.HB#} 1.642 0.050 0.050 ? 0.000 {?} {12.HN} 7.731 0.050 0.050 ? 0.000 {?} 1384979.81250 160776.18750 1 {?} 0 134 {12.HA} 4.008 0.050 0.050 ? 0.000 {?} {12.HN} 7.733 0.050 0.050 ? 0.000 {?} 641147.31250 75331.56250 1 {?} 0 135 {13.HN} 7.528 0.050 0.050 ? 0.000 {?} {13.HB2} 2.877 0.050 0.050 ? 0.000 {?} 903969.25000 103376.43750 1 {?} 0 136 {13.HN} 7.532 0.050 0.050 ? 0.000 {?} {13.HB1} 3.291 0.050 0.050 ? 0.000 {?} 672796.25000 77300.50000 1 {?} 0 137 {13.HB2} 2.874 0.050 0.050 ? 0.000 {?} {13.HN} 7.534 0.050 0.050 ? 0.000 {?} 548225.25000 67575.18750 1 {?} 0 138 {13.HB1} 3.275 0.050 0.050 ? 0.000 {?} {13.HN} 7.531 0.050 0.050 ? 0.000 {?} 366519.18750 43717.25000 1 {?} 0 139 {13.HB1} 3.301 0.050 0.050 ? 0.000 {?} {13.HA} 4.427 0.050 0.050 ? 0.000 {?} 812244.31250 99732.50000 1 {?} 0 140 {13.HB2} 2.873 0.050 0.050 ? 0.000 {?} {13.HA} 4.436 0.050 0.050 ? 0.000 {?} 1233790.12500 143831.62500 1 {?} 0 141 {6.HA} 3.772 0.050 0.050 ? 0.000 {?} {6.HD#} 1.641 0.050 0.050 ? 0.000 {?} 1013703.25000 114390.18750 1 {?} 0 142 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 143 {6.HA} 3.776 0.050 0.050 ? 0.000 {?} {6.HG1} 1.437 0.050 0.050 ? 0.000 {?} 818001.12500 95999.56250 1 {?} 0 144 {6.HB2} 1.838 0.050 0.050 ? 0.000 {?} {6.HG2} 1.399 0.050 0.050 ? 0.000 {?} 509380.50000 57483.50000 1 {?} 0 145 {6.HB2} 1.843 0.050 0.050 ? 0.000 {?} {6.HG1} 1.450 0.050 0.050 ? 0.000 {?} 756707.25000 85285.50000 1 {?} 0 146 {6.HG#} 1.440 0.050 0.050 ? 0.000 {?} {6.HD#} 1.660 0.050 0.050 ? 0.000 {?} 1246105.62500 139184.75000 1 {?} 0 147 {6.HG2} 1.404 0.050 0.050 ? 0.000 {?} {6.HD#} 1.669 0.050 0.050 ? 0.000 {?} 1147650.06250 130021.93750 1 {?} 0 148 {6.HG#} 1.397 0.050 0.050 ? 0.000 {?} {6.HB2} 1.844 0.050 0.050 ? 0.000 {?} 577375.00000 65712.37500 1 {?} 0 149 {6.HD#} 1.648 0.050 0.050 ? 0.000 {?} {6.HA} 3.758 0.050 0.050 ? 0.000 {?} 867437.75000 100603.68750 1 {?} 0 150 {6.HG#} 1.453 0.050 0.050 ? 0.000 {?} {6.HA} 3.777 0.050 0.050 ? 0.000 {?} 319994.18750 36873.31250 1 {?} 0 151 {6.HG#} 1.395 0.050 0.050 ? 0.000 {?} {6.HA} 3.780 0.050 0.050 ? 0.000 {?} 311687.37500 36122.25000 1 {?} 0 152 {6.HA} 3.770 0.050 0.050 ? 0.000 {?} {6.HE#} 2.861 0.050 0.050 ? 0.000 {?} 261116.50000 29547.43750 1 {?} 0 153 {6.HE#} 2.856 0.050 0.050 ? 0.000 {?} {6.HA} 3.768 0.050 0.050 ? 0.000 {?} 263628.75000 30948.00000 1 {?} 0 154 {2.HA} 3.898 0.050 0.050 ? 0.000 {?} {2.HG12} 1.286 0.050 0.050 ? 0.000 {?} 588663.12500 69805.87500 1 {?} 0 155 {2.HA} 3.899 0.050 0.050 ? 0.000 {?} {2.HG11} 1.567 0.050 0.050 ? 0.000 {?} 657688.12500 77968.18750 1 {?} 0 156 {2.HB} 1.889 0.050 0.050 ? 0.000 {?} {2.HG11} 1.550 0.050 0.050 ? 0.000 {?} 1087086.75000 124309.56250 1 {?} 0 157 {2.HB} 1.898 0.050 0.050 ? 0.000 {?} {2.HG12} 1.291 0.050 0.050 ? 0.000 {?} 318049.62500 36863.43750 1 {?} 0 158 {2.HG2#} 0.957 0.050 0.050 ? 0.000 {?} {2.HG12} 1.292 0.050 0.050 ? 0.000 {?} 237692.68750 28520.25000 1 {?} 0 159 {2.HG2#} 0.957 0.050 0.050 ? 0.000 {?} {2.HG11} 1.562 0.050 0.050 ? 0.000 {?} 261446.62500 30061.12500 1 {?} 0 160 {2.HG11} 1.569 0.050 0.050 ? 0.000 {?} {2.HB} 1.889 0.050 0.050 ? 0.000 {?} 938198.68750 105791.00000 1 {?} 0 161 {2.HG12} 1.292 0.050 0.050 ? 0.000 {?} {2.HB} 1.895 0.050 0.050 ? 0.000 {?} 222780.37500 24943.87500 1 {?} 0 162 {2.HG11} 1.561 0.050 0.050 ? 0.000 {?} {2.HA} 3.897 0.050 0.050 ? 0.000 {?} 398251.12500 45770.25000 1 {?} 0 163 {2.HG12} 1.278 0.050 0.050 ? 0.000 {?} {2.HA} 3.899 0.050 0.050 ? 0.000 {?} 189074.81250 21748.62500 1 {?} 0 164 {5.HA} 3.753 0.050 0.050 ? 0.000 {?} {5.HG12} 1.215 0.050 0.050 ? 0.000 {?} 804025.93750 93610.43750 1 {?} 0 165 {5.HA} 3.755 0.050 0.050 ? 0.000 {?} {5.HG11} 1.651 0.050 0.050 ? 0.000 {?} 1313677.50000 151631.18750 1 {?} 0 166 {11.HD22} 7.719 0.050 0.050 ? 0.000 {?} {11.HD21} 6.871 0.050 0.050 ? 0.000 {?} 4114815.81250 508157.56250 1 {?} 0 167 {7.HD22} 7.614 0.050 0.050 ? 0.000 {?} {7.HD21} 6.848 0.050 0.050 ? 0.000 {?} 4994055.50000 616747.87500 1 {?} 0 168 {7.HD21} 6.847 0.050 0.050 ? 0.000 {?} {7.HD22} 7.616 0.050 0.050 ? 0.000 {?} 5194543.12500 637586.93750 1 {?} 0 169 {11.HD21} 6.870 0.050 0.050 ? 0.000 {?} {11.HD22} 7.714 0.050 0.050 ? 0.000 {?} 4410223.75000 543231.62500 1 {?} 0 170 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 171 {13.HD#} 7.295 0.050 0.050 ? 0.000 {?} {13.HE#} 7.151 0.050 0.050 ? 0.000 {?} 1690521.00000 206895.43750 1 {?} 0 172 {13.HE#} 7.149 0.050 0.050 ? 0.000 {?} {13.HD#} 7.294 0.050 0.050 ? 0.000 {?} 2494654.56250 290903.37500 1 {?} 0 173 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 174 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 175 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 176 {12.HA} 4.008 0.050 0.050 ? 0.000 {?} {12.HD1#} 0.749 0.050 0.050 ? 0.000 {?} 1192974.31250 138732.37500 1 {?} 0 177 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 178 {3.HA} 4.057 0.050 0.050 ? 0.000 {?} {3.HD1#} 0.874 0.050 0.050 ? 0.000 {?} 824216.43750 94743.62500 1 {?} 0 179 {3.HA} 4.057 0.050 0.050 ? 0.000 {?} {3.HD2#} 0.913 0.050 0.050 ? 0.000 {?} 800541.37500 91359.81250 1 {?} 0 180 {3.HB2} 1.556 0.050 0.050 ? 0.000 {?} {3.HD2#} 0.913 0.050 0.050 ? 0.000 {?} 1996556.37500 227505.56250 1 {?} 0 181 {3.HB2} 1.557 0.050 0.050 ? 0.000 {?} {3.HD1#} 0.864 0.050 0.050 ? 0.000 {?} 1522565.81250 171577.87500 1 {?} 0 182 {3.HB1} 1.688 0.050 0.050 ? 0.000 {?} {3.HD2#} 0.904 0.050 0.050 ? 0.000 {?} 2343355.56250 264283.62500 1 {?} 0 183 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 184 {2.HN} 9.372 0.050 0.050 ? 0.000 {?} {3.HN} 8.667 0.050 0.050 ? 0.000 {?} 424777.62500 52467.68750 1 {?} 0 185 {2.HN} 9.370 0.050 0.050 ? 0.000 {?} {4.HN} 7.718 0.050 0.050 ? 0.000 {?} 118396.31250 14575.31250 1 {?} 0 186 {4.HN} 7.709 0.050 0.050 ? 0.000 {?} {2.HN} 9.369 0.050 0.050 ? 0.000 {?} 121776.12500 15345.50000 1 {?} 0 187 {4.HN} 7.711 0.050 0.050 ? 0.000 {?} {3.HN} 8.667 0.050 0.050 ? 0.000 {?} 742728.93750 89717.75000 1 {?} 0 188 {5.HN} 7.727 0.050 0.050 ? 0.000 {?} {6.HN} 8.276 0.050 0.050 ? 0.000 {?} 711639.00000 84272.50000 1 {?} 0 189 {6.HN} 8.275 0.050 0.050 ? 0.000 {?} {5.HN} 7.726 0.050 0.050 ? 0.000 {?} 286517.56250 34766.68750 1 {?} 0 190 {10.HN} 8.278 0.050 0.050 ? 0.000 {?} {11.HN} 7.880 0.050 0.050 ? 0.000 {?} 377238.06250 45717.06250 1 {?} 0 191 {11.HN} 7.883 0.050 0.050 ? 0.000 {?} {10.HN} 8.273 0.050 0.050 ? 0.000 {?} 859281.31250 100565.62500 1 {?} 0 192 {10.HN} 8.276 0.050 0.050 ? 0.000 {?} {9.HN} 8.142 0.050 0.050 ? 0.000 {?} 498321.50000 60209.87500 1 {?} 0 193 {9.HN} 8.125 0.050 0.050 ? 0.000 {?} {10.HN} 8.282 0.050 0.050 ? 0.000 {?} 461595.06250 53594.81250 1 {?} 0 194 {6.HN} 8.277 0.050 0.050 ? 0.000 {?} {7.HN} 8.146 0.050 0.050 ? 0.000 {?} 498321.50000 60209.87500 1 {?} 0 195 {7.HN} 8.170 0.050 0.050 ? 0.000 {?} {6.HN} 8.290 0.050 0.050 ? 0.000 {?} 412386.68750 49568.31250 1 {?} 0 196 {7.HN} 8.169 0.050 0.050 ? 0.000 {?} {8.HN} 7.882 0.050 0.050 ? 0.000 {?} 422421.37500 49682.50000 1 {?} 0 197 {8.HN} 7.885 0.050 0.050 ? 0.000 {?} {7.HN} 8.147 0.050 0.050 ? 0.000 {?} 1068421.25000 127634.50000 1 {?} 0 198 {9.HN} 8.127 0.050 0.050 ? 0.000 {?} {8.HN} 7.885 0.050 0.050 ? 0.000 {?} 484499.87500 57118.37500 1 {?} 0 199 {8.HN} 7.885 0.050 0.050 ? 0.000 {?} {9.HN} 8.137 0.050 0.050 ? 0.000 {?} 1028140.06250 122859.12500 1 {?} 0 200 {7.HN} 8.169 0.050 0.050 ? 0.000 {?} {5.HN} 7.717 0.050 0.050 ? 0.000 {?} 238297.12500 28794.31250 1 {?} 0 201 {5.HN} 7.719 0.050 0.050 ? 0.000 {?} {7.HN} 8.164 0.050 0.050 ? 0.000 {?} 392906.31250 46640.56250 1 {?} 0 202 {11.HN} 7.878 0.050 0.050 ? 0.000 {?} {12.HN} 7.734 0.050 0.050 ? 0.000 {?} 937041.75000 112399.43750 1 {?} 0 203 {12.HN} 7.732 0.050 0.050 ? 0.000 {?} {11.HN} 7.889 0.050 0.050 ? 0.000 {?} 879925.31250 104379.43750 1 {?} 0 204 {13.HN} 7.531 0.050 0.050 ? 0.000 {?} {12.HN} 7.735 0.050 0.050 ? 0.000 {?} 725526.37500 85715.81250 1 {?} 0 205 {12.HN} 7.733 0.050 0.050 ? 0.000 {?} {13.HN} 7.532 0.050 0.050 ? 0.000 {?} 681157.87500 81773.93750 1 {?} 0 206 {13.HN} 7.534 0.050 0.050 ? 0.000 {?} {11.HN} 7.888 0.050 0.050 ? 0.000 {?} 139925.68750 16569.56250 1 {?} 0 207 {11.HN} 7.877 0.050 0.050 ? 0.000 {?} {11.HD21} 6.856 0.050 0.050 ? 0.000 {?} 197266.25000 23978.43750 1 {?} 0 208 {11.HD21} 6.867 0.050 0.050 ? 0.000 {?} {11.HN} 7.877 0.050 0.050 ? 0.000 {?} 150439.25000 18436.75000 1 {?} 0 209 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 210 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 211 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 212 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 213 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 214 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 215 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 216 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 217 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 218 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 219 {2.HA} 3.898 0.050 0.050 ? 0.000 {?} {5.HB} 2.027 0.050 0.050 ? 0.000 {?} 694495.18750 82050.06250 1 {?} 0 220 {5.HB} 2.026 0.050 0.050 ? 0.000 {?} {2.HA} 3.901 0.050 0.050 ? 0.000 {?} 444183.43750 50513.75000 1 {?} 0 221 {3.HA} 4.058 0.050 0.050 ? 0.000 {?} {6.HB2} 1.845 0.050 0.050 ? 0.000 {?} 486034.18750 55638.43750 1 {?} 0 222 {3.HA} 4.060 0.050 0.050 ? 0.000 {?} {6.HB1} 1.996 0.050 0.050 ? 0.000 {?} 389873.62500 44397.12500 1 {?} 0 223 {6.HB1} 1.993 0.050 0.050 ? 0.000 {?} {6.HB2} 1.866 0.050 0.050 ? 0.000 {?} 1760507.12500 202335.62500 1 {?} 0 224 {6.HB2} 1.855 0.050 0.050 ? 0.000 {?} {6.HB1} 1.988 0.050 0.050 ? 0.000 {?} 1779538.81250 198856.81250 1 {?} 0 225 {6.HB1} 1.995 0.050 0.050 ? 0.000 {?} {3.HA} 4.074 0.050 0.050 ? 0.000 {?} 331803.50000 35865.87500 1 {?} 0 226 {6.HB2} 1.845 0.050 0.050 ? 0.000 {?} {3.HA} 4.074 0.050 0.050 ? 0.000 {?} 641597.43750 72259.75000 1 {?} 0 227 {7.HB1} 2.892 0.050 0.050 ? 0.000 {?} {4.HA} 4.477 0.050 0.050 ? 0.000 {?} 1101751.68750 122158.06250 1 {?} 0 228 {7.HB2} 2.828 0.050 0.050 ? 0.000 {?} {4.HA} 4.487 0.050 0.050 ? 0.000 {?} 1814378.87500 207894.43750 1 {?} 0 229 {5.HA} 3.753 0.050 0.050 ? 0.000 {?} {?} 1.866 0.050 0.050 ? 0.000 {?} 751046.75000 85651.75000 1 {?} 0 230 {5.HA} 3.750 0.050 0.050 ? 0.000 {?} {8.HB2} 2.010 0.050 0.050 ? 0.000 {?} 1384957.62500 159378.00000 1 {?} 0 231 {8.HB2} 2.004 0.050 0.050 ? 0.000 {?} {5.HA} 3.765 0.050 0.050 ? 0.000 {?} 976994.06250 110000.06250 1 {?} 0 232 {?} 1.872 0.050 0.050 ? 0.000 {?} {5.HA} 3.758 0.050 0.050 ? 0.000 {?} 460321.56250 52745.56250 1 {?} 0 233 {9.HB} 2.219 0.050 0.050 ? 0.000 {?} {6.HA} 3.767 0.050 0.050 ? 0.000 {?} 826460.62500 94888.25000 1 {?} 0 234 {10.HB1} 3.994 0.050 0.050 ? 0.000 {?} {7.HA} 4.480 0.050 0.050 ? 0.000 {?} 323051.00000 39257.12500 1 {?} 0 235 {10.HB2} 3.946 0.050 0.050 ? 0.000 {?} {7.HA} 4.477 0.050 0.050 ? 0.000 {?} 276414.25000 32832.62500 1 {?} 0 236 {11.HB2} 2.804 0.050 0.050 ? 0.000 {?} {8.HA} 4.132 0.050 0.050 ? 0.000 {?} 477506.50000 55792.68750 1 {?} 0 237 {11.HB1} 2.861 0.050 0.050 ? 0.000 {?} {8.HA} 4.134 0.050 0.050 ? 0.000 {?} 471422.87500 53711.12500 1 {?} 0 238 {8.HA} 4.136 0.050 0.050 ? 0.000 {?} {11.HB2} 2.815 0.050 0.050 ? 0.000 {?} 335396.56250 38957.06250 1 {?} 0 239 {8.HA} 4.132 0.050 0.050 ? 0.000 {?} {11.HB1} 2.850 0.050 0.050 ? 0.000 {?} 410331.00000 47602.12500 1 {?} 0 240 {9.HA} 3.755 0.050 0.050 ? 0.000 {?} {12.HB#} 1.651 0.050 0.050 ? 0.000 {?} 1313677.50000 151631.18750 1 {?} 0 241 {12.HB#} 1.648 0.050 0.050 ? 0.000 {?} {9.HA} 3.758 0.050 0.050 ? 0.000 {?} 867437.75000 100603.68750 1 {?} 0 242 {5.HN} 7.721 0.050 0.050 ? 0.000 {?} {2.HA} 3.897 0.050 0.050 ? 0.000 {?} 469872.12500 54492.43750 1 {?} 0 243 {6.HN} 8.279 0.050 0.050 ? 0.000 {?} {3.HA} 4.079 0.050 0.050 ? 0.000 {?} 322020.00000 37213.75000 1 {?} 0 244 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 245 {8.HN} 7.883 0.050 0.050 ? 0.000 {?} {5.HA} 3.756 0.050 0.050 ? 0.000 {?} 611852.87500 73205.87500 1 {?} 0 246 {10.HN} 8.278 0.050 0.050 ? 0.000 {?} {7.HA} 4.473 0.050 0.050 ? 0.000 {?} 202555.00000 25112.62500 1 {?} 0 247 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 248 {13.HN} 7.528 0.050 0.050 ? 0.000 {?} {9.HA} 3.760 0.050 0.050 ? 0.000 {?} 88764.81250 11278.81250 1 {?} 0 249 {13.HN} 7.526 0.050 0.050 ? 0.000 {?} {10.HA} 4.131 0.050 0.050 ? 0.000 {?} 212982.00000 25100.00000 1 {?} 0 250 {12.HN} 7.731 0.050 0.050 ? 0.000 {?} {8.HA} 4.112 0.050 0.050 ? 0.000 {?} 424108.18750 48506.56250 1 {?} 0 251 {11.HN} 7.879 0.050 0.050 ? 0.000 {?} {10.HB2} 3.964 0.050 0.050 ? 0.000 {?} 593878.93750 71067.87500 1 {?} 0 252 {11.HN} 7.878 0.050 0.050 ? 0.000 {?} {10.HB1} 3.982 0.050 0.050 ? 0.000 {?} 622068.93750 74621.81250 1 {?} 0 253 {3.HA} 4.059 0.050 0.050 ? 0.000 {?} {6.HN} 8.279 0.050 0.050 ? 0.000 {?} 277015.43750 32583.93750 1 {?} 0 254 {10.HB1} 3.995 0.050 0.050 ? 0.000 {?} {11.HN} 7.880 0.050 0.050 ? 0.000 {?} 364831.06250 43323.31250 1 {?} 0 255 {10.HB2} 3.949 0.050 0.050 ? 0.000 {?} {11.HN} 7.880 0.050 0.050 ? 0.000 {?} 310213.00000 36590.37500 1 {?} 0 256 {5.HA} 3.753 0.050 0.050 ? 0.000 {?} {8.HN} 7.883 0.050 0.050 ? 0.000 {?} 592654.56250 68756.62500 1 {?} 0 257 {2.HA} 3.898 0.050 0.050 ? 0.000 {?} {5.HN} 7.720 0.050 0.050 ? 0.000 {?} 550854.06250 65683.81250 1 {?} 0 258 {8.HA} 4.128 0.050 0.050 ? 0.000 {?} {12.HN} 7.724 0.050 0.050 ? 0.000 {?} 174160.25000 20428.37500 1 {?} 0 259 {9.HA} 3.767 0.050 0.050 ? 0.000 {?} {13.HN} 7.537 0.050 0.050 ? 0.000 {?} 116187.12500 14802.87500 1 {?} 0 260 {10.HA} 4.125 0.050 0.050 ? 0.000 {?} {13.HN} 7.536 0.050 0.050 ? 0.000 {?} 101872.68750 12546.50000 1 {?} 0 261 {7.HN} 8.167 0.050 0.050 ? 0.000 {?} {6.HB2} 1.843 0.050 0.050 ? 0.000 {?} 239583.31250 28697.75000 1 {?} 0 262 {7.HN} 8.172 0.050 0.050 ? 0.000 {?} {6.HB1} 1.999 0.050 0.050 ? 0.000 {?} 351718.87500 42163.06250 1 {?} 0 263 {6.HB1} 1.995 0.050 0.050 ? 0.000 {?} {7.HN} 8.154 0.050 0.050 ? 0.000 {?} 531647.00000 60740.50000 1 {?} 0 264 {6.HB2} 1.839 0.050 0.050 ? 0.000 {?} {7.HN} 8.164 0.050 0.050 ? 0.000 {?} 435090.75000 49541.43750 1 {?} 0 265 {9.HN} 8.127 0.050 0.050 ? 0.000 {?} {?} 1.887 0.050 0.050 ? 0.000 {?} 231515.87500 27615.62500 1 {?} 0 266 {9.HN} 8.126 0.050 0.050 ? 0.000 {?} {8.HB2} 1.995 0.050 0.050 ? 0.000 {?} 246759.75000 29870.50000 1 {?} 0 267 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 268 {10.HN} 8.279 0.050 0.050 ? 0.000 {?} {9.HB} 2.225 0.050 0.050 ? 0.000 {?} 297052.81250 36329.31250 1 {?} 0 269 {9.HB} 2.224 0.050 0.050 ? 0.000 {?} {10.HN} 8.277 0.050 0.050 ? 0.000 {?} 531617.56250 61623.93750 1 {?} 0 270 {12.HN} 7.718 0.050 0.050 ? 0.000 {?} {11.HB2} 2.783 0.050 0.050 ? 0.000 {?} 2158317.06250 251674.68750 1 {?} 0 271 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 272 {11.HB2} 2.797 0.050 0.050 ? 0.000 {?} {12.HN} 7.722 0.050 0.050 ? 0.000 {?} 991538.56250 109976.62500 1 {?} 0 273 {11.HB1} 2.883 0.050 0.050 ? 0.000 {?} {12.HN} 7.721 0.050 0.050 ? 0.000 {?} 564499.68750 64931.12500 1 {?} 0 274 {13.HN} 7.531 0.050 0.050 ? 0.000 {?} {12.HB#} 1.640 0.050 0.050 ? 0.000 {?} 506456.93750 58545.62500 1 {?} 0 275 {12.HB#} 1.638 0.050 0.050 ? 0.000 {?} {13.HN} 7.532 0.050 0.050 ? 0.000 {?} 287478.43750 33764.00000 1 {?} 0 276 {13.HD#} 7.290 0.050 0.050 ? 0.000 {?} {13.HA} 4.437 0.050 0.050 ? 0.000 {?} 160499.18750 18614.31250 1 {?} 0 277 {13.HE#} 7.155 0.050 0.050 ? 0.000 {?} {13.HA} 4.427 0.050 0.050 ? 0.000 {?} 181075.50000 22887.06250 1 {?} 0 278 {13.HD#} 7.301 0.050 0.050 ? 0.000 {?} {10.HA} 4.117 0.050 0.050 ? 0.000 {?} 125621.00000 15891.62500 1 {?} 0 279 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 280 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 281 {13.HE#} 7.155 0.050 0.050 ? 0.000 {?} {10.HA} 4.139 0.050 0.050 ? 0.000 {?} 109103.93750 14918.62500 1 {?} 0 282 {13.HD#} 7.294 0.050 0.050 ? 0.000 {?} {13.HB1} 3.277 0.050 0.050 ? 0.000 {?} 195110.50000 22700.12500 1 {?} 0 283 {13.HE#} 7.151 0.050 0.050 ? 0.000 {?} {13.HB1} 3.287 0.050 0.050 ? 0.000 {?} 141509.12500 17763.12500 1 {?} 0 284 {13.HD#} 7.300 0.050 0.050 ? 0.000 {?} {13.HB2} 2.880 0.050 0.050 ? 0.000 {?} 204223.50000 24982.50000 1 {?} 0 285 {13.HE#} 7.156 0.050 0.050 ? 0.000 {?} {13.HB2} 2.879 0.050 0.050 ? 0.000 {?} 186295.37500 22457.93750 1 {?} 0 286 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 287 {13.HE#} 7.149 0.050 0.050 ? 0.000 {?} {12.HB#} 1.627 0.050 0.050 ? 0.000 {?} 131006.31250 16368.87500 1 {?} 0 288 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 289 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 290 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 291 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 292 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 293 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 294 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 295 {7.HD21} 6.861 0.050 0.050 ? 0.000 {?} {7.HB2} 2.815 0.050 0.050 ? 0.000 {?} 688385.75000 78944.68750 1 {?} 0 296 {7.HD21} 6.861 0.050 0.050 ? 0.000 {?} {7.HB1} 2.895 0.050 0.050 ? 0.000 {?} 526363.43750 59160.43750 1 {?} 0 297 {7.HD21} 6.870 0.050 0.050 ? 0.000 {?} {7.HA} 4.469 0.050 0.050 ? 0.000 {?} 308383.81250 38554.50000 1 {?} 0 298 {11.HB1} 2.875 0.050 0.050 ? 0.000 {?} {11.HD21} 6.864 0.050 0.050 ? 0.000 {?} 363460.37500 41557.62500 1 {?} 0 299 {11.HB2} 2.817 0.050 0.050 ? 0.000 {?} {11.HD21} 6.864 0.050 0.050 ? 0.000 {?} 547845.43750 62057.37500 1 {?} 0 300 {14.H'} 7.360 0.050 0.050 ? 0.000 {?} {14.H} 7.156 0.050 0.050 ? 0.000 {?} 5813664.50000 726465.12500 1 {?} 0 301 {14.H} 7.152 0.050 0.050 ? 0.000 {?} {14.H'} 7.353 0.050 0.050 ? 0.000 {?} 5499013.87500 665665.12500 1 {?} 0 302 {14.H'} 7.362 0.050 0.050 ? 0.000 {?} {13.HA} 4.425 0.050 0.050 ? 0.000 {?} 664591.62500 78381.68750 1 {?} 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H 2 folded 12.016 ppm . . . 4.697 . 2 30893 1 2 . . H 1 H 1 folded 9.997 ppm . . . 4.697 . 1 30893 1 stop_ save_