data_30745 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30745 _Entry.Title ; NMR Structure of HSP1-NH2 antimicrobial peptide in presence of DPC-d38 micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-04-27 _Entry.Accession_date 2020-04-27 _Entry.Last_release_date 2020-06-01 _Entry.Original_release_date 2020-06-01 _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 R. Verly R. M. . . 30745 2 I. Gomes I. P. . . 30745 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30745 'antimicrobial peptide' . 30745 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30745 spectral_peak_list 1 30745 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 39 30745 '15N chemical shifts' 13 30745 '1H chemical shifts' 80 30745 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 . . 2021-09-29 2020-04-27 update BMRB 'update entry citation' 30745 1 . . 2020-08-31 2020-04-27 original author 'original release' 30745 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6WPD 'BMRB Entry Tracking System' 30745 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30745 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32828849 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Membrane interactions of the anuran antimicrobial peptide HSP1-NH 2: Different aspects of the association to anionic and zwitterionic biomimetic systems ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta Biomembr.' _Citation.Journal_name_full . _Citation.Journal_volume 1863 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 183449 _Citation.Page_last 183449 _Citation.Year 2020 _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 I. Gomes I. P. . . 30745 1 2 T. Santos T. L. . . 30745 1 3 A. Souza A. N. . . 30745 1 4 L. Nunes L. O. . . 30745 1 5 G. Cardoso G. A. . . 30745 1 6 C. Matos C. O. . . 30745 1 7 L. Costa L. M.F. . . 30745 1 8 L. Liao L. M. . . 30745 1 9 J. Resende J. M. . . 30745 1 10 R. Verly R. M. . . 30745 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30745 _Assembly.ID 1 _Assembly.Name HSP1-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 no _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 . . . . . . 30745 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30745 _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 ; GILDAIKAIAKAAGX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1311.594 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID HSP1 common 30745 1 stop_ 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 . 30745 1 2 . ILE . 30745 1 3 . LEU . 30745 1 4 . ASP . 30745 1 5 . ALA . 30745 1 6 . ILE . 30745 1 7 . LYS . 30745 1 8 . ALA . 30745 1 9 . ILE . 30745 1 10 . ALA . 30745 1 11 . LYS . 30745 1 12 . ALA . 30745 1 13 . ALA . 30745 1 14 . GLY . 30745 1 15 . NH2 . 30745 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 30745 1 . ILE 2 2 30745 1 . LEU 3 3 30745 1 . ASP 4 4 30745 1 . ALA 5 5 30745 1 . ILE 6 6 30745 1 . LYS 7 7 30745 1 . ALA 8 8 30745 1 . ILE 9 9 30745 1 . ALA 10 10 30745 1 . LYS 11 11 30745 1 . ALA 12 12 30745 1 . ALA 13 13 30745 1 . GLY 14 14 30745 1 . NH2 15 15 30745 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 30745 _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 . 2499473 organism . 'Boana punctata' 'polka-dot treefrog' . . Eukaryota Metazoa Boana punctata . . . . . . . . . . . . . 30745 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 30745 _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' . . . . . . . . . . . . . . . . 30745 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 30745 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 30745 NH2 N SMILES ACDLabs 10.04 30745 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30745 NH2 [NH2] SMILES CACTVS 3.341 30745 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30745 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30745 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30745 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 30745 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30745 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30745 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30745 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30745 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 30745 NH2 2 . SING N HN2 no N 2 . 30745 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30745 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '1.0 mM HSP1-NH2, 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 HSP1-NH2 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 30745 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 30745 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 30745 1 pressure 1 . atm 30745 1 temperature 298 . K 30745 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30745 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30745 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30745 1 'structure calculation' . 30745 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30745 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30745 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30745 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30745 _Software.ID 3 _Software.Type . _Software.Name 'PROCHECK / PROCHECK-NMR' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . 30745 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30745 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30745 _Software.ID 4 _Software.Type . _Software.Name QUEEN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Nabuurs, Spronk, Krieger, Maassen, Vriend and Vuister' . . 30745 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30745 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 30745 _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 30745 _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 . . . 30745 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 30745 _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 NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30745 1 2 '2D TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30745 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30745 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 30745 _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 carbons' . . . . ppm 0 internal direct 1.0 . . . . . 30745 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 30745 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 30745 _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 NOESY' . . . 30745 1 2 '2D TOCSY' . . . 30745 1 3 '2D 1H-13C HSQC' . . . 30745 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 H H 1 9.5985 0.0 . 1 . . . . A 1 GLY H1 . 30745 1 2 . 1 . 1 1 1 GLY CA C 13 43.577 0.0 . 1 . . . . A 1 GLY CA . 30745 1 3 . 1 . 1 2 2 ILE H H 1 9.007 0.0 . 1 . . . . A 2 ILE H . 30745 1 4 . 1 . 1 2 2 ILE HA H 1 4.06891666667 0.0 . 1 . . . . A 2 ILE HA . 30745 1 5 . 1 . 1 2 2 ILE HB H 1 1.77233333333 0.0 . 1 . . . . A 2 ILE HB . 30745 1 6 . 1 . 1 2 2 ILE HG12 H 1 1.207 0.0 . 2 . . . . A 2 ILE HG12 . 30745 1 7 . 1 . 1 2 2 ILE HG21 H 1 1.453 0.0 . 1 . . . . A 2 ILE HG21 . 30745 1 8 . 1 . 1 2 2 ILE HG22 H 1 1.453 0.0 . 1 . . . . A 2 ILE HG22 . 30745 1 9 . 1 . 1 2 2 ILE HG23 H 1 1.453 0.0 . 1 . . . . A 2 ILE HG23 . 30745 1 10 . 1 . 1 2 2 ILE HD11 H 1 0.955666666667 0.0 . 1 . . . . A 2 ILE HD11 . 30745 1 11 . 1 . 1 2 2 ILE HD12 H 1 0.955666666667 0.0 . 1 . . . . A 2 ILE HD12 . 30745 1 12 . 1 . 1 2 2 ILE HD13 H 1 0.955666666667 0.0 . 1 . . . . A 2 ILE HD13 . 30745 1 13 . 1 . 1 2 2 ILE CA C 13 58.382 0.0 . 1 . . . . A 2 ILE CA . 30745 1 14 . 1 . 1 2 2 ILE CB C 13 40.924 0.0 . 1 . . . . A 2 ILE CB . 30745 1 15 . 1 . 1 2 2 ILE CG1 C 13 24.272 0.0 . 1 . . . . A 2 ILE CG1 . 30745 1 16 . 1 . 1 2 2 ILE CD1 C 13 13.662 0.0 . 1 . . . . A 2 ILE CD1 . 30745 1 17 . 1 . 1 2 2 ILE N N 15 119.303 0.0 . 1 . . . . A 2 ILE N . 30745 1 18 . 1 . 1 3 3 LEU H H 1 8.14116666667 0.0 . 1 . . . . A 3 LEU H . 30745 1 19 . 1 . 1 3 3 LEU HA H 1 3.8995 0.0 . 1 . . . . A 3 LEU HA . 30745 1 20 . 1 . 1 3 3 LEU HB2 H 1 1.743 0.0 . 2 . . . . A 3 LEU HB2 . 30745 1 21 . 1 . 1 3 3 LEU HG H 1 0.992333333333 0.0 . 1 . . . . A 3 LEU HG . 30745 1 22 . 1 . 1 3 3 LEU HD11 H 1 0.834 0.0 . 2 . . . . A 3 LEU HD11 . 30745 1 23 . 1 . 1 3 3 LEU HD12 H 1 0.834 0.0 . 2 . . . . A 3 LEU HD12 . 30745 1 24 . 1 . 1 3 3 LEU HD13 H 1 0.834 0.0 . 2 . . . . A 3 LEU HD13 . 30745 1 25 . 1 . 1 3 3 LEU CA C 13 55.2 0.0 . 1 . . . . A 3 LEU CA . 30745 1 26 . 1 . 1 3 3 LEU CB C 13 43.4475 0.0 . 1 . . . . A 3 LEU CB . 30745 1 27 . 1 . 1 3 3 LEU CG C 13 24.534 0.0 . 1 . . . . A 3 LEU CG . 30745 1 28 . 1 . 1 3 3 LEU CD1 C 13 26.908 0.0 . 2 . . . . A 3 LEU CD1 . 30745 1 29 . 1 . 1 3 3 LEU N N 15 118.553 0.0 . 1 . . . . A 3 LEU N . 30745 1 30 . 1 . 1 4 4 ASP H H 1 7.85175 0.0 . 1 . . . . A 4 ASP H . 30745 1 31 . 1 . 1 4 4 ASP HA H 1 4.31475 0.0 . 1 . . . . A 4 ASP HA . 30745 1 32 . 1 . 1 4 4 ASP CA C 13 57.314 0.0 . 1 . . . . A 4 ASP CA . 30745 1 33 . 1 . 1 4 4 ASP CB C 13 40.401 0.0 . 1 . . . . A 4 ASP CB . 30745 1 34 . 1 . 1 4 4 ASP N N 15 120.688 0.0 . 1 . . . . A 4 ASP N . 30745 1 35 . 1 . 1 5 5 ALA H H 1 7.84425 0.0 . 1 . . . . A 5 ALA H . 30745 1 36 . 1 . 1 5 5 ALA HA H 1 4.20225 0.0 . 1 . . . . A 5 ALA HA . 30745 1 37 . 1 . 1 5 5 ALA HB1 H 1 1.58275 0.0 . 1 . . . . A 5 ALA HB1 . 30745 1 38 . 1 . 1 5 5 ALA HB2 H 1 1.58275 0.0 . 1 . . . . A 5 ALA HB2 . 30745 1 39 . 1 . 1 5 5 ALA HB3 H 1 1.58275 0.0 . 1 . . . . A 5 ALA HB3 . 30745 1 40 . 1 . 1 5 5 ALA CA C 13 55.159 0.0 . 1 . . . . A 5 ALA CA . 30745 1 41 . 1 . 1 5 5 ALA CB C 13 19.178 0.0 . 1 . . . . A 5 ALA CB . 30745 1 42 . 1 . 1 5 5 ALA N N 15 120.018 0.0 . 1 . . . . A 5 ALA N . 30745 1 43 . 1 . 1 6 6 ILE H H 1 8.2285 0.0 . 1 . . . . A 6 ILE H . 30745 1 44 . 1 . 1 6 6 ILE HA H 1 3.68114285714 0.0 . 1 . . . . A 6 ILE HA . 30745 1 45 . 1 . 1 6 6 ILE HB H 1 2.05483333333 0.0 . 1 . . . . A 6 ILE HB . 30745 1 46 . 1 . 1 6 6 ILE HG12 H 1 1.154 0.0 . 2 . . . . A 6 ILE HG12 . 30745 1 47 . 1 . 1 6 6 ILE HG21 H 1 0.92 0.0 . 1 . . . . A 6 ILE HG21 . 30745 1 48 . 1 . 1 6 6 ILE HG22 H 1 0.92 0.0 . 1 . . . . A 6 ILE HG22 . 30745 1 49 . 1 . 1 6 6 ILE HG23 H 1 0.92 0.0 . 1 . . . . A 6 ILE HG23 . 30745 1 50 . 1 . 1 6 6 ILE HD11 H 1 1.014375 0.0 . 1 . . . . A 6 ILE HD11 . 30745 1 51 . 1 . 1 6 6 ILE HD12 H 1 1.014375 0.0 . 1 . . . . A 6 ILE HD12 . 30745 1 52 . 1 . 1 6 6 ILE HD13 H 1 1.014375 0.0 . 1 . . . . A 6 ILE HD13 . 30745 1 53 . 1 . 1 6 6 ILE CA C 13 65.363 0.0 . 1 . . . . A 6 ILE CA . 30745 1 54 . 1 . 1 6 6 ILE CB C 13 37.549 0.0 . 1 . . . . A 6 ILE CB . 30745 1 55 . 1 . 1 6 6 ILE CG1 C 13 29.219 0.0 . 1 . . . . A 6 ILE CG1 . 30745 1 56 . 1 . 1 6 6 ILE CG2 C 13 17.501 0.0 . 1 . . . . A 6 ILE CG2 . 30745 1 57 . 1 . 1 6 6 ILE CD1 C 13 13.614 0.0 . 1 . . . . A 6 ILE CD1 . 30745 1 58 . 1 . 1 6 6 ILE N N 15 117.386 0.0 . 1 . . . . A 6 ILE N . 30745 1 59 . 1 . 1 7 7 LYS H H 1 8.32275 0.0 . 1 . . . . A 7 LYS H . 30745 1 60 . 1 . 1 7 7 LYS HA H 1 3.8738 0.0 . 1 . . . . A 7 LYS HA . 30745 1 61 . 1 . 1 7 7 LYS HB2 H 1 1.9335 0.0 . 2 . . . . A 7 LYS HB2 . 30745 1 62 . 1 . 1 7 7 LYS HG2 H 1 1.40176923077 0.0 . 2 . . . . A 7 LYS HG2 . 30745 1 63 . 1 . 1 7 7 LYS HD2 H 1 1.6508 0.0 . 2 . . . . A 7 LYS HD2 . 30745 1 64 . 1 . 1 7 7 LYS HE2 H 1 1.418 0.0 . 2 . . . . A 7 LYS HE2 . 30745 1 65 . 1 . 1 7 7 LYS HZ1 H 1 7.57125 0.0 . 1 . . . . A 7 LYS HZ1 . 30745 1 66 . 1 . 1 7 7 LYS HZ2 H 1 7.57125 0.0 . 1 . . . . A 7 LYS HZ2 . 30745 1 67 . 1 . 1 7 7 LYS HZ3 H 1 7.57125 0.0 . 1 . . . . A 7 LYS HZ3 . 30745 1 68 . 1 . 1 7 7 LYS CA C 13 60.753 0.0 . 1 . . . . A 7 LYS CA . 30745 1 69 . 1 . 1 7 7 LYS CB C 13 29.819 0.0 . 1 . . . . A 7 LYS CB . 30745 1 70 . 1 . 1 7 7 LYS CG C 13 26.204 0.0 . 1 . . . . A 7 LYS CG . 30745 1 71 . 1 . 1 7 7 LYS CD C 13 29.23 0.0 . 1 . . . . A 7 LYS CD . 30745 1 72 . 1 . 1 7 7 LYS CE C 13 41.965 0.0 . 1 . . . . A 7 LYS CE . 30745 1 73 . 1 . 1 7 7 LYS N N 15 117.897 0.0 . 1 . . . . A 7 LYS N . 30745 1 74 . 1 . 1 8 8 ALA H H 1 7.81675 0.0 . 1 . . . . A 8 ALA H . 30745 1 75 . 1 . 1 8 8 ALA HA H 1 4.1625 0.0 . 1 . . . . A 8 ALA HA . 30745 1 76 . 1 . 1 8 8 ALA HB1 H 1 1.553 0.0 . 1 . . . . A 8 ALA HB1 . 30745 1 77 . 1 . 1 8 8 ALA HB2 H 1 1.553 0.0 . 1 . . . . A 8 ALA HB2 . 30745 1 78 . 1 . 1 8 8 ALA HB3 H 1 1.553 0.0 . 1 . . . . A 8 ALA HB3 . 30745 1 79 . 1 . 1 8 8 ALA CA C 13 54.152 0.0 . 1 . . . . A 8 ALA CA . 30745 1 80 . 1 . 1 8 8 ALA CB C 13 18.224 0.0 . 1 . . . . A 8 ALA CB . 30745 1 81 . 1 . 1 8 8 ALA N N 15 119.44 0.0 . 1 . . . . A 8 ALA N . 30745 1 82 . 1 . 1 9 9 ILE H H 1 8.1484 0.0 . 1 . . . . A 9 ILE H . 30745 1 83 . 1 . 1 9 9 ILE HA H 1 3.75657142857 0.0 . 1 . . . . A 9 ILE HA . 30745 1 84 . 1 . 1 9 9 ILE HB H 1 1.9965 0.0 . 1 . . . . A 9 ILE HB . 30745 1 85 . 1 . 1 9 9 ILE HG12 H 1 0.941 0.0 . 2 . . . . A 9 ILE HG12 . 30745 1 86 . 1 . 1 9 9 ILE HG21 H 1 0.95475 0.0 . 1 . . . . A 9 ILE HG21 . 30745 1 87 . 1 . 1 9 9 ILE HG22 H 1 0.95475 0.0 . 1 . . . . A 9 ILE HG22 . 30745 1 88 . 1 . 1 9 9 ILE HG23 H 1 0.95475 0.0 . 1 . . . . A 9 ILE HG23 . 30745 1 89 . 1 . 1 9 9 ILE HD11 H 1 0.883 0.0 . 1 . . . . A 9 ILE HD11 . 30745 1 90 . 1 . 1 9 9 ILE HD12 H 1 0.883 0.0 . 1 . . . . A 9 ILE HD12 . 30745 1 91 . 1 . 1 9 9 ILE HD13 H 1 0.883 0.0 . 1 . . . . A 9 ILE HD13 . 30745 1 92 . 1 . 1 9 9 ILE CA C 13 64.935 0.0 . 1 . . . . A 9 ILE CA . 30745 1 93 . 1 . 1 9 9 ILE CB C 13 38.058 0.0 . 1 . . . . A 9 ILE CB . 30745 1 94 . 1 . 1 9 9 ILE CG1 C 13 17.761 0.0 . 1 . . . . A 9 ILE CG1 . 30745 1 95 . 1 . 1 9 9 ILE CD1 C 13 12.856 0.0 . 1 . . . . A 9 ILE CD1 . 30745 1 96 . 1 . 1 9 9 ILE N N 15 117.545 0.0 . 1 . . . . A 9 ILE N . 30745 1 97 . 1 . 1 10 10 ALA H H 1 8.397 0.0 . 1 . . . . A 10 ALA H . 30745 1 98 . 1 . 1 10 10 ALA HA H 1 3.97725 0.0 . 1 . . . . A 10 ALA HA . 30745 1 99 . 1 . 1 10 10 ALA HB1 H 1 1.47425 0.0 . 1 . . . . A 10 ALA HB1 . 30745 1 100 . 1 . 1 10 10 ALA HB2 H 1 1.47425 0.0 . 1 . . . . A 10 ALA HB2 . 30745 1 101 . 1 . 1 10 10 ALA HB3 H 1 1.47425 0.0 . 1 . . . . A 10 ALA HB3 . 30745 1 102 . 1 . 1 10 10 ALA CA C 13 55.261 0.0 . 1 . . . . A 10 ALA CA . 30745 1 103 . 1 . 1 10 10 ALA CB C 13 19.032 0.0 . 1 . . . . A 10 ALA CB . 30745 1 104 . 1 . 1 10 10 ALA N N 15 118.493 0.0 . 1 . . . . A 10 ALA N . 30745 1 105 . 1 . 1 11 11 LYS H H 1 8.07 0.0 . 1 . . . . A 11 LYS H . 30745 1 106 . 1 . 1 11 11 LYS HA H 1 4.02758333333 0.0 . 1 . . . . A 11 LYS HA . 30745 1 107 . 1 . 1 11 11 LYS HB2 H 1 1.93625 0.0 . 2 . . . . A 11 LYS HB2 . 30745 1 108 . 1 . 1 11 11 LYS HG2 H 1 1.6195 0.0 . 2 . . . . A 11 LYS HG2 . 30745 1 109 . 1 . 1 11 11 LYS CA C 13 59.002 0.0 . 1 . . . . A 11 LYS CA . 30745 1 110 . 1 . 1 11 11 LYS CB C 13 32.5205 0.0 . 1 . . . . A 11 LYS CB . 30745 1 111 . 1 . 1 11 11 LYS CG C 13 26.208 0.0 . 1 . . . . A 11 LYS CG . 30745 1 112 . 1 . 1 11 11 LYS N N 15 119.236 0.0 . 1 . . . . A 11 LYS N . 30745 1 113 . 1 . 1 12 12 ALA H H 1 7.824 0.0 . 1 . . . . A 12 ALA H . 30745 1 114 . 1 . 1 12 12 ALA HA H 1 4.21025 0.0 . 1 . . . . A 12 ALA HA . 30745 1 115 . 1 . 1 12 12 ALA HB1 H 1 1.547 0.0 . 1 . . . . A 12 ALA HB1 . 30745 1 116 . 1 . 1 12 12 ALA HB2 H 1 1.547 0.0 . 1 . . . . A 12 ALA HB2 . 30745 1 117 . 1 . 1 12 12 ALA HB3 H 1 1.547 0.0 . 1 . . . . A 12 ALA HB3 . 30745 1 118 . 1 . 1 12 12 ALA CA C 13 53.698 0.0 . 1 . . . . A 12 ALA CA . 30745 1 119 . 1 . 1 12 12 ALA CB C 13 18.538 0.0 . 1 . . . . A 12 ALA CB . 30745 1 120 . 1 . 1 12 12 ALA N N 15 120.286 0.0 . 1 . . . . A 12 ALA N . 30745 1 121 . 1 . 1 13 13 ALA H H 1 8.16025 0.0 . 1 . . . . A 13 ALA H . 30745 1 122 . 1 . 1 13 13 ALA HA H 1 4.1745 0.0 . 1 . . . . A 13 ALA HA . 30745 1 123 . 1 . 1 13 13 ALA HB1 H 1 1.44725 0.0 . 1 . . . . A 13 ALA HB1 . 30745 1 124 . 1 . 1 13 13 ALA HB2 H 1 1.44725 0.0 . 1 . . . . A 13 ALA HB2 . 30745 1 125 . 1 . 1 13 13 ALA HB3 H 1 1.44725 0.0 . 1 . . . . A 13 ALA HB3 . 30745 1 126 . 1 . 1 13 13 ALA CA C 13 55.186 0.0 . 1 . . . . A 13 ALA CA . 30745 1 127 . 1 . 1 13 13 ALA CB C 13 18.516 0.0 . 1 . . . . A 13 ALA CB . 30745 1 128 . 1 . 1 13 13 ALA N N 15 119.831 0.0 . 1 . . . . A 13 ALA N . 30745 1 129 . 1 . 1 14 14 GLY HA3 H 1 3.898 0.0 . 2 . . . . A 14 GLY HA3 . 30745 1 130 . 1 . 1 14 14 GLY CA C 13 45.038 0.0 . 1 . . . . A 14 GLY CA . 30745 1 131 . 1 . 1 14 14 GLY N N 15 111.071 0.0 . 1 . . . . A 14 GLY N . 30745 1 132 . 1 . 1 15 15 NH2 HN1 H 1 7.88075 0.0 . 1 . . . . A 15 NH2 HN1 . 30745 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 30745 _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 1 _Spectral_peak_list.Experiment_name '2D NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1Hx 1Hy noesy-dpc-03.nv {6009.62 } {6009.62 } {500.1320 } {500.1320 } 1Hx.L 1Hx.P 1Hx.W 1Hx.B 1Hx.E 1Hx.J 1Hx.U 1Hy.L 1Hy.P 1Hy.W 1Hy.B 1Hy.E 1Hy.J 1Hy.U vol int stat comment flag0 0 {4.HN} 7.866 0.061 0.061 ? 0.000 {?} {4.HB1} 2.739 0.367 0.145 ? 0.000 {?} 8.94908 8.94908 0 {?} 0 1 {4.HN} 7.850 0.047 0.047 ++ 0.000 {?} {4.HA} 4.313 0.043 0.043 ++ 0.000 {?} 16.64226 16.64226 0 {?} 0 2 {14.HN} 7.887 0.068 0.068 ? 0.000 {?} {14.HA2} 3.953 0.054 0.044 ++ 0.000 {?} 14.56904 14.56904 0 {?} 0 3 {12.HN} 7.834 nan 0.035 ? 0.000 {?} {12.HA} 4.213 0.339 0.068 ? 0.000 {?} 8.60641 8.60641 0 {?} 0 4 {13.HN} 8.169 0.031 0.068 ++ 0.000 {?} {13.HA} 4.175 0.033 0.064 ++ 0.000 {?} 77.17121 77.17121 0 {?} 0 5 {11.HN} 8.082 0.025 0.045 ? 0.000 {?} {12.HN} 7.832 0.047 0.078 ++ 0.000 {?} 68.21216 68.21216 0 {?} 0 6 {14.HN} 7.887 0.058 0.071 ++ 0.000 {?} {13.HA} 4.181 0.045 0.060 ++ 0.000 {?} 45.90742 45.90742 0 {?} 0 7 {13.HN} 8.084 0.046 0.044 ++ 0.000 {?} {11.HA} 4.180 0.097 0.087 ++ 0.000 {?} 25.07659 25.07659 0 {?} 0 8 {12.HN} 7.827 0.032 0.048 ++ 0.000 {?} {11.HN} 8.084 0.039 0.065 ++ 0.000 {?} 64.88980 64.88980 0 {?} 0 9 {5.HN} 7.871 0.028 0.035 ++ 0.000 {?} {5.HA} 4.213 0.050 0.066 ++ 0.000 {?} 42.39100 42.39100 0 {?} 0 10 {5.HN} 7.867 0.044 0.044 ? 0.000 {?} {4.HA} 4.313 0.111 0.075 ++ 0.000 {?} 18.03503 18.03503 0 {?} 0 11 {8.HN} 7.836 0.026 0.049 ++ 0.000 {?} {8.HA} 4.164 0.040 0.069 ++ 0.000 {?} 28.55079 28.55079 0 {?} 0 12 {5.HN} 7.862 0.026 0.029 ? 0.000 {?} {2.HA} 4.075 0.080 0.064 ++ 0.000 {?} 9.72587 9.72587 0 {?} 0 13 {3.HN} 8.241 0.011 0.018 ++ 0.000 {?} {3.HA} 3.877 0.021 0.036 ++ 0.000 {?} 31.84400 31.84400 0 {?} 0 14 {3.HN} 8.246 0.035 0.050 ? 0.000 {?} {4.HN} 7.836 0.034 0.052 ++ 0.000 {?} 18.85753 18.85753 0 {?} 0 15 {4.HN} 7.865 0.016 0.024 ++ 0.000 {?} {3.HN} 8.272 0.022 0.034 ++ 0.000 {?} 32.09948 32.09948 0 {?} 0 16 {6.HN} 8.244 0.023 0.039 ? 0.000 {?} {6.HA} 3.675 0.047 0.066 ++ 0.000 {?} 26.01795 26.01795 1 {?} 0 17 {6.HN} 8.718 0.052 0.052 ? 0.000 {?} {3.HA} 3.967 0.058 0.056 ++ 0.000 {?} 11.65888 11.65888 -1 {?} 0 18 {7.HN} 8.324 0.018 0.037 ++ 0.000 {?} {7.HA} 3.873 0.032 0.064 ++ 0.000 {?} 55.81388 55.81388 0 {?} 0 19 {7.HN} 8.324 0.018 0.029 ++ 0.000 {?} {6.HA} 3.679 0.042 0.050 ++ 0.000 {?} 18.30249 18.30249 0 {?} 0 20 {2.HN} 9.022 0.019 0.043 ? 0.000 {?} {2.HA} 4.082 0.024 0.068 ? 0.000 {?} 44.25867 44.25867 0 {?} 0 21 {3.HN} 8.245 0.015 0.033 ? 0.000 {?} {2.HA} 4.080 0.053 0.060 ++ 0.000 {?} 15.30268 15.30268 0 {?} 0 22 {10.HN} 8.411 0.037 0.042 ++ 0.000 {?} {11.HN} 8.078 0.048 0.059 ++ 0.000 {?} 17.76829 17.76829 0 {?} 0 23 {11.HN} 8.085 0.034 0.034 ? 0.000 {?} {10.HN} 8.412 0.177 0.071 ? 0.000 {?} 7.37362 7.37362 0 {?} 0 24 {8.HN} 7.838 0.039 0.039 ? 0.000 {?} {7.HA} 3.874 0.063 0.058 ++ 0.000 {?} 9.99669 9.99669 0 {?} 0 25 {7.HN} 8.332 0.090 0.063 ? 0.000 {?} {8.HN} 7.839 0.134 0.089 ++ 0.000 {?} 7.34649 7.34649 0 {?} 0 26 {8.HN} 7.844 0.081 0.061 ++ 0.000 {?} {7.HN} 8.323 0.093 0.072 ++ 0.000 {?} 9.27888 9.27888 0 {?} 0 27 {14.HN} 7.880 0.054 0.054 ? 0.000 {?} {13.HN} 8.174 0.070 0.074 ++ 0.000 {?} 14.27192 14.27192 0 {?} 0 28 {13.HN} 8.168 0.030 0.057 ? 0.000 {?} {14.HN} 7.890 0.037 0.051 ++ 0.000 {?} 22.53889 22.53889 0 {?} 0 29 {4.HN} 7.797 0.032 0.032 ? 0.000 {?} {5.HN} 7.881 0.020 0.053 ++ 0.000 {?} 60.96284 60.96284 -1 {?} 0 30 {10.HN} 8.413 0.024 0.054 ? 0.000 {?} {9.HN} 8.152 0.063 0.079 ++ 0.000 {?} 12.86166 12.86166 0 {?} 0 31 {9.HN} 8.154 0.045 0.045 ? 0.000 {?} {10.HN} 8.412 0.063 0.072 ++ 0.000 {?} 11.42986 11.42986 0 {?} 0 32 {5.HN} 7.887 0.014 0.062 ? 0.000 {?} {4.HN} 7.794 0.026 0.043 ++ 0.000 {?} 23.25611 23.25611 -1 {?} 0 33 {10.HN} 8.411 0.023 0.052 ? 0.000 {?} {10.HA} 3.977 0.040 0.084 ++ 0.000 {?} 54.22083 54.22083 0 {?} 0 34 {9.HN} 8.157 0.054 0.054 ? 0.000 {?} {9.HA} 3.744 0.058 0.096 ++ 0.000 {?} 18.75227 18.75227 0 {?} 0 35 {6.HN} 8.246 0.045 0.051 ++ 0.000 {?} {5.HN} 7.884 0.038 0.042 ++ 0.000 {?} 12.86166 12.86166 0 {?} 0 36 {5.HN} 7.864 0.043 0.043 ? 0.000 {?} {6.HN} 8.229 0.069 0.062 ++ 0.000 {?} 10.72236 10.72236 0 {?} 0 37 {2.HN} 9.022 0.018 0.035 ++ 0.000 {?} {2.HB} 1.941 0.035 0.068 ++ 0.000 {?} 43.05474 43.05474 0 {?} 0 38 {10.HN} 8.416 0.027 0.062 ++ 0.000 {?} {10.HB1} 1.482 0.039 0.090 ++ 0.000 {?} 85.24989 85.24989 0 {?} 0 39 {7.HN} 8.325 0.023 0.031 ? 0.000 {?} {7.HG2} 1.388 0.039 0.056 ++ 0.000 {?} 18.72028 18.72028 0 {?} 0 40 {6.HN} 8.247 0.028 0.053 ++ 0.000 {?} {6.HB} 2.056 0.055 0.093 ++ 0.000 {?} 19.09359 19.09359 0 {?} 0 41 {3.HN} 8.037 0.009 0.009 ? 0.000 {?} {3.HB1} 1.872 0.036 0.036 ++ 0.000 {?} 8.62462 8.62462 -1 {?} 0 42 {5.HN} 7.869 0.018 0.050 ? 0.000 {?} {5.HB1} 1.581 0.045 0.092 ++ 0.000 {?} 64.38083 64.38083 0 {?} 0 43 {12.HN} 7.827 0.011 0.035 ? 0.000 {?} {12.HB1} 1.470 0.025 0.071 ++ 0.000 {?} 112.66859 112.66859 0 {?} 0 44 {8.HN} 7.832 0.029 0.042 ? 0.000 {?} {8.HB1} 1.552 0.043 0.104 ++ 0.000 {?} 78.85336 78.85336 0 {?} 0 45 {11.HN} 8.086 0.016 0.055 ? 0.000 {?} {11.HA} 4.019 0.054 0.082 ++ 0.000 {?} 73.79111 73.79111 0 {?} 0 46 {10.HN} 8.407 0.026 0.033 ++ 0.000 {?} {7.HA} 3.867 0.052 0.057 ++ 0.000 {?} 18.30249 18.30249 0 {?} 0 47 {10.HN} 8.411 0.026 0.028 ++ 0.000 {?} {9.HA} 3.747 0.054 0.058 ++ 0.000 {?} 16.52552 16.52552 0 {?} 0 48 {10.HN} 8.408 0.024 0.024 ? 0.000 {?} {6.HA} 3.675 0.081 0.035 ? 0.000 {?} 8.62050 8.62050 0 {?} 0 49 {12.HN} 7.830 0.024 0.031 ++ 0.000 {?} {11.HA} 4.018 0.056 0.077 ++ 0.000 {?} 24.61620 24.61620 0 {?} 0 50 {12.HN} 7.827 0.031 0.039 ++ 0.000 {?} {9.HA} 3.751 0.061 0.074 ++ 0.000 {?} 19.79716 19.79716 0 {?} 0 51 {?8.HB1} 1.590 0.031 0.046 ? 0.000 {?} {?7.HA} 3.875 0.045 0.075 ++ 0.000 {?} 37.76704 37.76704 0 {?} 0 52 {?7.HA} 3.875 0.050 0.050 ? 0.000 {?} {?8.HB1} 1.583 0.048 0.075 ++ 0.000 {?} 59.51037 59.51037 0 {?} 0 53 {13.HN} 8.169 0.033 0.072 ? 0.000 {?} {13.HB1} 1.473 0.037 0.082 ++ 0.000 {?} 173.54181 173.54181 0 {?} 0 54 {3.HN} 8.243 0.053 0.054 ++ 0.000 {?} {3.HB1} 1.465 0.034 0.037 ++ 0.000 {?} 15.23359 15.23359 0 {?} 0 55 {7.HZ1} 7.445 0.015 0.015 ? 0.000 {?} {7.HE1} 2.952 0.047 0.077 ++ 0.000 {?} 44.85083 44.85083 -1 {?} 0 56 {7.HZ1} 7.474 0.009 0.015 ? 0.000 {?} {7.HD1} 1.688 0.064 0.058 ++ 0.000 {?} 10.47056 10.47056 -1 {?} 0 57 {11.HN} 8.084 0.012 0.044 ? 0.000 {?} {11.HB1} 1.934 0.036 0.075 ++ 0.000 {?} 28.90059 28.90059 0 {?} 0 58 {2.HN} 9.028 0.028 0.036 ++ 0.000 {?} {2.HG12} 1.780 0.054 0.068 ++ 0.000 {?} 26.21249 26.21249 0 {?} 0 59 {2.HN} 9.023 0.047 0.040 ? 0.000 {?} {2.HG11} 1.657 0.111 0.088 ? 0.000 {?} 12.77019 12.77019 0 {?} 0 60 {2.HN} 9.029 0.043 0.055 ++ 0.000 {?} {2.HD11} 0.974 0.057 0.088 ++ 0.000 {?} 27.39500 27.39500 0 {?} 0 61 {?3.HN} 8.250 0.052 0.078 ++ 0.000 {?} {?2.HD11} 0.941 0.055 0.086 ++ 0.000 {?} 23.71833 23.71833 0 {?} 0 62 {?10.HN} 8.413 0.032 0.046 ++ 0.000 {?} {?11.HB2} 1.917 0.032 0.074 ? 0.000 {?} 16.35051 16.35051 0 {?} 0 63 {?7.HN} 8.325 0.028 0.045 ++ 0.000 {?} {?11.HB1} 1.908 0.042 0.072 ++ 0.000 {?} 33.74239 33.74239 0 {?} 0 64 {?7.HN} 8.326 0.016 0.020 ++ 0.000 {?} {?9.HG11} 1.582 0.050 0.061 ++ 0.000 {?} 21.39661 21.39661 0 {?} 0 65 {?11.HN} 8.083 0.014 0.024 ++ 0.000 {?} {?7.HB1} 1.717 0.029 0.039 ++ 0.000 {?} 14.79834 14.79834 0 {?} 0 66 {12.HN} 7.830 0.030 0.054 ? 0.000 {?} {11.HB1} 1.933 0.063 0.110 ++ 0.000 {?} 26.55058 26.55058 0 {?} 0 67 {?5.HN} 7.866 0.015 0.021 ++ 0.000 {?} {?6.HB} 2.044 0.055 0.071 ++ 0.000 {?} 25.48353 25.48353 0 {?} 0 68 {2.HA} 4.084 0.012 0.020 ? 0.000 {?} {2.HN} 9.026 0.023 0.042 ++ 0.000 {?} 39.49155 39.49155 0 {?} 0 69 {10.HA} 3.977 0.014 0.040 ? 0.000 {?} {10.HN} 8.413 0.034 0.072 ? 0.000 {?} 36.11618 36.11618 0 {?} 0 70 {7.HA} 3.880 0.050 0.050 ? 0.000 {?} {7.HN} 8.324 0.056 0.065 ++ 0.000 {?} 14.08256 14.08256 0 {?} 0 71 {6.HA} 3.680 0.042 0.048 ? 0.000 {?} {6.HN} 8.246 0.053 0.062 ++ 0.000 {?} 20.13649 20.13649 0 {?} 0 72 {9.HA} 3.752 0.041 0.054 ? 0.000 {?} {9.HN} 8.153 0.048 0.072 ++ 0.000 {?} 30.29468 30.29468 0 {?} 0 73 {14.HA1} 3.961 0.029 0.069 ? 0.000 {?} {14.HN} 7.888 0.035 0.073 ++ 0.000 {?} 67.02821 67.02821 0 {?} 0 74 {11.HA} 4.027 0.019 0.051 ? 0.000 {?} {11.HN} 8.087 0.036 0.073 ++ 0.000 {?} 39.47403 39.47403 0 {?} 0 75 {3.HA} 3.875 0.024 0.027 ? 0.000 {?} {3.HN} 8.240 0.028 0.036 ++ 0.000 {?} 9.51215 9.51215 0 {?} 0 76 {13.HA} 4.183 0.041 0.057 ? 0.000 {?} {13.HN} 8.167 0.037 0.059 ++ 0.000 {?} 29.33895 29.33895 0 {?} 0 77 {8.HA} 4.166 0.022 0.022 ? 0.000 {?} {8.HN} 7.842 0.044 0.068 ++ 0.000 {?} 25.14622 25.14622 0 {?} 0 78 {12.HA} 4.194 0.015 0.021 ? 0.000 {?} {12.HN} 7.838 0.034 0.054 ++ 0.000 {?} 18.80498 18.80498 0 {?} 0 79 {5.HA} 4.222 0.015 0.021 ? 0.000 {?} {5.HN} 7.844 0.057 0.061 ++ 0.000 {?} 17.90922 17.90922 0 {?} 0 80 {4.HA} 4.323 0.031 0.031 ? 0.000 {?} {4.HN} 7.861 0.056 0.050 ++ 0.000 {?} 6.01431 6.01431 0 {?} 0 81 {9.HA} 3.751 0.045 0.045 ? 0.000 {?} {10.HN} 8.410 0.052 0.055 ++ 0.000 {?} 13.58204 13.58204 0 {?} 0 82 {7.HA} 3.878 0.031 0.038 ? 0.000 {?} {10.HN} 8.413 0.048 0.059 ++ 0.000 {?} 17.69903 17.69903 0 {?} 0 83 {6.HA} 3.681 0.044 0.044 ? 0.000 {?} {9.HN} 8.157 0.065 0.060 ++ 0.000 {?} 10.95378 10.95378 0 {?} 0 84 {6.HA} 3.676 0.040 0.040 ? 0.000 {?} {10.HN} 8.411 0.072 0.043 ++ 0.000 {?} 8.06564 8.06564 0 {?} 0 85 {9.HA} 3.751 0.022 0.047 ? 0.000 {?} {12.HN} 7.829 0.041 0.057 ++ 0.000 {?} 14.44617 14.44617 0 {?} 0 86 {7.HA} 3.875 0.027 0.027 ? 0.000 {?} {9.HN} 8.139 0.066 0.066 ++ 0.000 {?} 9.26906 9.26906 0 {?} 0 87 {11.HA} 4.024 0.034 0.034 ? 0.000 {?} {14.HN} 7.881 0.048 0.044 ++ 0.000 {?} 9.67254 9.67254 0 {?} 0 88 {11.HA} 4.022 0.032 0.032 ? 0.000 {?} {12.HN} 7.830 0.037 0.058 ++ 0.000 {?} 18.26073 18.26073 0 {?} 0 89 {7.HA} 3.880 0.049 0.053 ? 0.000 {?} {8.HN} 7.850 0.081 0.086 ++ 0.000 {?} 14.71186 14.71186 0 {?} 0 90 {4.HB1} 2.729 0.091 0.126 ? 0.000 {?} {4.HA} 4.310 0.046 0.076 ++ 0.000 {?} 53.53090 53.53090 0 {?} 0 91 {13.HB1} 1.478 0.016 0.029 ? 0.000 {?} {13.HA} 4.182 0.060 0.112 ++ 0.000 {?} 105.00390 105.00390 0 {?} 0 92 {5.HB1} 1.622 0.011 0.034 ? 0.000 {?} {5.HA} 4.200 0.056 0.092 ++ 0.000 {?} 105.91106 105.91106 0 {?} 0 93 {12.HB1} 1.530 0.009 0.045 ? 0.000 {?} {12.HA} 4.196 0.047 0.098 ++ 0.000 {?} 285.44141 285.44141 0 {?} 0 94 {8.HB1} 1.546 0.010 0.016 ? 0.000 {?} {8.HA} 4.101 0.046 0.077 ++ 0.000 {?} 66.46099 66.46099 -1 {?} 0 95 {10.HB1} 1.456 0.020 0.040 ? 0.000 {?} {10.HA} 3.974 0.033 0.076 ++ 0.000 {?} 144.49043 144.49043 0 {?} 0 96 {11.HD1} 1.508 0.019 0.036 ? 0.000 {?} {11.HA} 4.027 0.048 0.081 ++ 0.000 {?} 194.75464 194.75464 0 {?} 0 97 {7.HG2} 1.384 0.046 0.072 ? 0.000 {?} {7.HA} 3.876 0.063 0.049 ++ 0.000 {?} 14.99018 14.99018 0 {?} 0 98 {7.HD1} 1.724 0.065 0.111 ? 0.000 {?} {7.HA} 3.862 0.030 0.040 ++ 0.000 {?} 26.16599 26.16599 0 {?} 0 99 {7.HB2} 1.936 0.094 0.094 ? 0.000 {?} {7.HA} 3.865 0.038 0.049 ++ 0.000 {?} 38.94941 38.94941 0 {?} 0 100 {9.HB} 2.003 0.048 0.074 ? 0.000 {?} {9.HA} 3.748 0.061 0.061 ++ 0.000 {?} 20.68597 20.68597 0 {?} 0 101 {6.HB} 1.992 0.028 0.060 ? 0.000 {?} {6.HA} 3.675 0.070 0.056 ++ 0.000 {?} 17.92040 17.92040 0 {?} 0 102 {3.HB1} 1.934 0.064 0.092 ? 0.000 {?} {3.HA} 3.899 0.007 0.045 ? 0.000 {?} 21.42289 21.42289 0 {?} 0 103 {11.HB2} 1.934 0.095 0.095 ? 0.000 {?} {11.HA} 4.030 0.057 0.099 ++ 0.000 {?} 90.64062 90.64062 0 {?} 0 104 {2.HB} 1.770 0.033 0.072 ? 0.000 {?} {2.HA} 4.079 0.063 0.088 ++ 0.000 {?} 38.64624 38.64624 0 {?} 0 105 {11.HG1} 1.717 0.042 0.051 ? 0.000 {?} {11.HA} 4.023 0.029 0.071 ? 0.000 {?} 29.41817 29.41817 0 {?} 0 106 {2.HG11} 1.659 0.059 0.059 ? 0.000 {?} {2.HA} 4.078 0.077 0.072 ++ 0.000 {?} 22.78069 22.78069 0 {?} 0 107 {11.HG2} 1.605 0.036 0.054 ? 0.000 {?} {11.HA} 4.022 0.043 0.076 ++ 0.000 {?} 89.21680 89.21680 0 {?} 0 108 {2.HB} 1.893 0.045 0.076 ? 0.000 {?} {3.HA} 4.081 0.046 0.052 ++ 0.000 {?} 26.25113 26.25113 -1 {?} 0 109 {2.HD11} 0.987 0.045 0.055 ? 0.000 {?} {2.HA} 4.083 0.052 0.099 ++ 0.000 {?} 88.83311 88.83311 0 {?} 0 110 {2.HG21} 0.924 0.057 0.057 ? 0.000 {?} {2.HA} 4.083 0.050 0.104 ++ 0.000 {?} 109.45570 109.45570 0 {?} 0 111 {3.HG} 0.985 0.036 0.067 ? 0.000 {?} {3.HA} 3.903 0.028 0.049 ++ 0.000 {?} 89.04044 89.04044 0 {?} 0 112 {9.HG21} 0.935 0.040 0.056 ? 0.000 {?} {9.HA} 3.750 0.041 0.083 ++ 0.000 {?} 96.41864 96.41864 0 {?} 0 113 {6.HG21} 0.924 0.061 0.061 ? 0.000 {?} {6.HA} 3.670 0.038 0.076 ++ 0.000 {?} 63.30100 63.30100 0 {?} 0 114 {9.HD11} 0.866 0.030 0.059 ? 0.000 {?} {9.HA} 3.751 0.036 0.064 ++ 0.000 {?} 45.52094 45.52094 0 {?} 0 115 {6.HD11} 0.861 0.032 0.063 ++ 0.000 {?} {6.HA} 3.666 0.033 0.063 ++ 0.000 {?} 49.47029 49.47029 0 {?} 0 116 {9.HN} 8.157 0.043 0.074 ? 0.000 {?} {9.HG11} 1.585 0.088 0.068 ++ 0.000 {?} 11.86388 11.86388 0 {?} 0 117 {7.HE1} 2.965 0.039 0.051 ++ 0.000 {?} {7.HZ1} 7.456 0.059 0.079 ++ 0.000 {?} 36.91818 36.91818 -1 {?} 0 118 {4.HB1} 2.741 0.075 0.126 ? 0.000 {?} {4.HN} 7.865 0.087 0.084 ++ 0.000 {?} 19.85611 19.85611 0 {?} 0 119 {7.HD1} 1.704 0.021 0.026 ? 0.000 {?} {7.HZ1} 7.506 0.081 0.117 ? 0.000 {?} 5.52821 5.52821 -1 {?} 0 120 {5.HB1} 1.529 0.011 0.042 ? 0.000 {?} {5.HN} 7.879 0.038 0.087 ++ 0.000 {?} 33.84528 33.84528 0 {?} 0 121 {12.HB1} 1.505 0.014 0.069 ? 0.000 {?} {12.HN} 7.812 0.025 0.050 ++ 0.000 {?} 36.52570 36.52570 0 {?} 0 122 {10.HB1} 1.485 0.015 0.044 ? 0.000 {?} {10.HN} 8.413 0.042 0.090 ++ 0.000 {?} 6.99652 6.99652 0 {?} 0 123 {2.HB} 1.874 0.018 0.018 ? 0.000 {?} {2.HN} 8.782 0.024 0.039 ++ 0.000 {?} 21.81644 21.81644 0 {?} 0 124 {8.HB1} 1.555 0.011 0.042 ? 0.000 {?} {8.HN} 7.829 0.038 0.087 ++ 0.000 {?} 77.75351 77.75351 0 {?} 0 125 {13.HB1} 1.464 0.015 0.044 ? 0.000 {?} {13.HN} 7.892 0.033 0.067 ++ 0.000 {?} 49.09396 49.09396 0 {?} 0 126 {3.HB2} 1.454 0.027 0.027 ? 0.000 {?} {3.HN} 8.091 0.047 0.086 ++ 0.000 {?} 163.58420 163.58420 0 {?} 0 127 {7.HB2} 1.538 0.029 0.030 ? 0.000 {?} {7.HN} 8.181 0.048 0.075 ++ 0.000 {?} 20.56351 20.56351 0 {?} 0 128 {6.HB} 2.000 0.028 0.039 ? 0.000 {?} {6.HN} 8.242 0.049 0.068 ++ 0.000 {?} 20.98631 20.98631 0 {?} 0 129 {11.HB1} 1.942 0.019 0.045 ? 0.000 {?} {11.HN} 8.082 0.065 0.073 ++ 0.000 {?} 18.18552 18.18552 0 {?} 0 130 {3.HB1} 1.894 0.012 0.051 ? 0.000 {?} {3.HN} 8.088 0.038 0.090 ++ 0.000 {?} 22.72792 22.72792 0 {?} 0 131 {?11.HB2} 1.950 0.029 0.051 ? 0.000 {?} {?10.HN} 8.408 0.090 0.075 ++ 0.000 {?} 17.54323 17.54323 1 {?} 0 132 {3.HB1} 1.870 0.037 0.061 ? 0.000 {?} {6.HN} 8.245 0.071 0.068 ++ 0.000 {?} 17.02018 17.02018 0 {?} 0 133 {4.HB1} 3.011 0.011 0.015 ? 0.000 {?} {5.HN} 7.750 0.039 0.026 ++ 0.000 {?} 12.04077 12.04077 -1 {?} 0 134 {5.HN} 7.878 0.017 0.020 ++ 0.000 {?} {4.HB1} 2.875 0.084 0.090 ++ 0.000 {?} 21.65105 21.65105 -1 {?} 0 135 {3.HA} 3.876 0.032 0.073 ? 0.000 {?} {3.HB2} 1.755 0.041 0.044 ++ 0.000 {?} 20.71896 20.71896 0 {?} 0 136 {6.HB} 2.044 0.044 0.044 ? 0.000 {?} {2.HA} 4.076 0.092 0.071 ++ 0.000 {?} 14.45651 14.45651 -1 {?} 0 137 {5.HA} 4.389 0.020 0.034 ? 0.000 {?} {8.HB1} 1.709 0.022 0.047 ? 0.000 {?} 61.80879 61.80879 -1 {?} 0 138 {8.HB1} 1.583 0.016 0.028 ? 0.000 {?} {8.HA} 4.199 0.063 0.118 ++ 0.000 {?} 190.83209 190.83209 0 {?} 0 139 {7.HA} 3.875 0.073 0.073 ? 0.000 {?} {10.HB1} 1.494 0.022 0.041 ++ 0.000 {?} 54.52488 54.52488 0 {?} 0 140 {10.HB1} 1.488 0.038 0.055 ? 0.000 {?} {7.HA} 3.854 0.008 0.032 ? 0.000 {?} 41.19165 41.19165 0 {?} 0 141 {8.HA} 4.172 0.031 0.072 ? 0.000 {?} {11.HB2} 1.937 0.059 0.097 ++ 0.000 {?} 37.52077 37.52077 0 {?} 0 142 {9.HA} 3.753 0.043 0.070 ? 0.000 {?} {12.HB1} 1.549 0.064 0.111 ++ 0.000 {?} 53.76137 53.76137 0 {?} 0 143 {12.HB1} 1.576 0.019 0.039 ? 0.000 {?} {9.HA} 3.744 0.058 0.100 ++ 0.000 {?} 101.23315 101.23315 0 {?} 0 144 {13.HA} 4.153 0.020 0.041 ? 0.000 {?} {13.HB1} 1.465 0.044 0.080 ++ 0.000 {?} 236.83731 236.83731 0 {?} 0 145 {3.HB1} 1.898 0.054 0.054 ? 0.000 {?} {4.HN} 7.837 0.079 0.086 ++ 0.000 {?} 30.31343 30.31343 0 {?} 0 146 {7.HD1} 1.713 0.015 0.021 ? 0.000 {?} {8.HN} 7.800 0.036 0.024 ++ 0.000 {?} 21.23540 21.23540 -1 {?} 0 147 {?5.HB1} 1.538 0.013 0.024 ? 0.000 {?} {?3.HN} 8.120 0.060 0.067 ++ 0.000 {?} 32.05450 32.05450 0 {?} 0 148 {?12.HB1} 1.489 0.014 0.038 ? 0.000 {?} {?11.HN} 8.113 0.043 0.066 ++ 0.000 {?} 48.39705 48.39705 0 {?} 0 149 {6.HA} 3.675 0.060 0.066 ? 0.000 {?} {6.HB} 2.048 0.058 0.062 ++ 0.000 {?} 24.34603 24.34603 0 {?} 0 150 {9.HA} 3.751 0.066 0.080 ? 0.000 {?} {9.HB} 2.000 0.055 0.061 ++ 0.000 {?} 24.05913 24.05913 0 {?} 0 151 {7.HA} 3.878 0.077 0.094 ? 0.000 {?} {7.HB2} 1.927 0.046 0.082 ++ 0.000 {?} 87.62682 87.62682 0 {?} 0 152 {2.HA} 4.087 0.034 0.055 ++ 0.000 {?} {2.HB} 1.768 0.059 0.101 ++ 0.000 {?} 80.58525 80.58525 0 {?} 0 153 {11.HA} 4.026 0.036 0.072 ++ 0.000 {?} {11.HB2} 1.936 0.057 0.113 ++ 0.000 {?} 123.15112 123.15112 0 {?} 0 154 {7.HA} 3.877 0.040 0.060 ? 0.000 {?} {7.HB1} 1.709 0.052 0.075 ++ 0.000 {?} 21.49516 21.49516 0 {?} 0 155 {3.HA} 3.879 0.061 0.084 ? 0.000 {?} {3.HB1} 1.979 0.025 0.043 ++ 0.000 {?} 37.15389 37.15389 0 {?} 0 156 {2.HA} 4.087 0.049 0.049 ++ 0.000 {?} {2.HG11} 1.657 0.112 0.083 ++ 0.000 {?} 17.95458 17.95458 0 {?} 0 157 {10.HA} 3.992 0.013 0.027 ? 0.000 {?} {10.HB1} 1.474 0.054 0.099 ++ 0.000 {?} 53.77489 53.77489 0 {?} 0 158 {8.HA} 4.159 0.017 0.034 ? 0.000 {?} {8.HB1} 1.566 0.053 0.096 ++ 0.000 {?} 47.58437 47.58437 0 {?} 0 159 {12.HA} 4.225 0.016 0.029 ? 0.000 {?} {12.HB1} 1.560 0.074 0.112 ++ 0.000 {?} 49.38354 49.38354 0 {?} 0 160 {5.HA} 4.197 0.024 0.041 ? 0.000 {?} {5.HB1} 1.468 0.038 0.081 ? 0.000 {?} 21.24323 21.24323 0 {?} 0 161 {11.HA} 4.032 0.022 0.051 ? 0.000 {?} {11.HD1} 1.470 0.069 0.102 ++ 0.000 {?} 45.28529 45.28529 0 {?} 0 162 {7.HA} 3.873 0.025 0.055 ? 0.000 {?} {7.HG2} 1.382 0.057 0.076 ++ 0.000 {?} 37.23848 37.23848 0 {?} 0 163 {2.HA} 4.081 0.069 0.069 ? 0.000 {?} {2.HD11} 0.984 0.119 0.069 ? 0.000 {?} 18.03056 18.03056 0 {?} 0 164 {?6.HA} 3.676 0.053 0.053 ? 0.000 {?} {?7.HB2} 1.900 0.090 0.099 ? 0.000 {?} 28.85553 28.85553 0 {?} 0 165 {3.HA} 3.880 0.067 0.067 ? 0.000 {?} {3.HG} 0.996 0.042 0.055 ++ 0.000 {?} 26.52936 26.52936 0 {?} 0 166 {7.HA} 3.879 0.059 0.073 ? 0.000 {?} {7.HD1} 0.950 0.037 0.067 ++ 0.000 {?} 96.16709 96.16709 0 {?} 0 167 {9.HA} 3.747 0.049 0.056 ? 0.000 {?} {9.HG21} 0.919 0.050 0.109 ++ 0.000 {?} 96.83868 96.83868 0 {?} 0 168 {6.HA} 3.673 0.037 0.053 ? 0.000 {?} {6.HD11} 0.912 0.087 0.107 ? 0.000 {?} 52.21444 52.21444 0 {?} 0 169 {2.HA} 4.079 0.034 0.058 ? 0.000 {?} {2.HG21} 0.926 0.045 0.062 ++ 0.000 {?} 41.16022 41.16022 0 {?} 0 170 {4.HA} 4.320 0.080 0.080 ? 0.000 {?} {4.HB1} 2.720 0.077 0.077 ++ 0.000 {?} 13.26950 13.26950 0 {?} 0 171 {6.HG11} 1.878 0.056 0.103 ++ 0.000 {?} {6.HD11} 0.868 0.047 0.089 ++ 0.000 {?} 46.91870 46.91870 0 {?} 0 172 {6.HB} 2.030 0.102 0.138 ? 0.000 {?} {6.HD11} 0.877 0.060 0.079 ++ 0.000 {?} 10.19467 10.19467 0 {?} 0 173 {6.HD11} 0.864 0.035 0.062 ? 0.000 {?} {6.HB} 2.045 0.069 0.134 ++ 0.000 {?} 27.93658 27.93658 0 {?} 0 174 {6.HD11} 0.856 0.031 0.050 ++ 0.000 {?} {6.HG11} 1.915 0.056 0.118 ++ 0.000 {?} 113.69632 113.69632 0 {?} 0 175 {6.HG12} 1.136 0.123 0.123 ? 0.000 {?} {6.HD11} 0.860 0.040 0.075 ++ 0.000 {?} 37.13002 37.13002 0 {?} 0 176 {6.HD11} 0.864 0.024 0.069 ? 0.000 {?} {6.HG12} 1.140 0.060 0.119 ++ 0.000 {?} 42.67757 42.67757 0 {?} 0 177 {14.HN} 7.894 0.040 0.069 ++ 0.000 {?} {14.HA1} 3.828 0.063 0.106 ++ 0.000 {?} 73.12822 73.12822 0 {?} 0 178 {9.HN} 8.151 0.049 0.049 ? 0.000 {?} {6.HA} 3.672 0.049 0.056 ++ 0.000 {?} 20.03775 20.03775 0 {?} 0 179 {13.HN} 8.168 0.033 0.055 ++ 0.000 {?} {10.HA} 3.988 0.072 0.107 ++ 0.000 {?} 29.63856 29.63856 0 {?} 0 180 {7.HN} 8.324 0.047 0.058 ++ 0.000 {?} {4.HA} 4.312 0.055 0.069 ++ 0.000 {?} 18.89255 18.89255 0 {?} 0 181 {1.HT1} 9.631 0.050 0.062 ++ 0.000 {?} {1.HA1} 3.878 0.049 0.071 ++ 0.000 {?} 28.32172 28.32172 0 {?} 0 182 {2.HN} 9.020 0.040 0.040 ? 0.000 {?} {1.HA1} 3.884 0.067 0.069 ++ 0.000 {?} 10.23422 10.23422 0 {?} 0 183 {1.HN} 9.634 0.037 0.052 ? 0.000 {?} {2.HN} 9.019 0.055 0.070 ++ 0.000 {?} 7.92409 7.92409 0 {?} 0 184 {2.HN} 9.021 0.021 0.042 ? 0.000 {?} {1.HN} 9.632 0.062 0.079 ++ 0.000 {?} 18.19988 18.19988 0 {?} 0 185 {8.HN} 7.832 0.019 0.043 ? 0.000 {?} {9.HN} 8.168 0.027 0.088 ? 0.000 {?} 86.81610 86.81610 0 {?} 0 186 {9.HN} 8.164 0.016 0.042 ? 0.000 {?} {8.HN} 7.832 0.037 0.072 ++ 0.000 {?} 91.07737 91.07737 0 {?} 0 187 {6.HN} 8.244 0.022 0.035 ++ 0.000 {?} {7.HN} 8.326 0.035 0.051 ++ 0.000 {?} 22.00187 22.00187 0 {?} 0 188 {7.HN} 8.324 0.028 0.038 ? 0.000 {?} {6.HN} 8.242 0.046 0.073 ++ 0.000 {?} 16.94677 16.94677 0 {?} 0 189 {2.HN} 9.020 0.041 0.061 ? 0.000 {?} {4.HN} 7.862 0.050 0.092 ++ 0.000 {?} 38.18640 38.18640 0 {?} 0 190 {4.HN} 7.865 0.034 0.065 ? 0.000 {?} {2.HN} 9.020 0.049 0.087 ++ 0.000 {?} 44.09386 44.09386 0 {?} 0 191 {9.HN} 8.156 0.049 0.083 ? 0.000 {?} {9.HB} 2.002 0.044 0.095 ? 0.000 {?} 61.76572 61.76572 0 {?} 0 192 {10.HN} 8.420 0.030 0.068 ++ 0.000 {?} {9.HB} 2.016 0.049 0.078 ? 0.000 {?} 46.49390 46.49390 0 {?} 0 193 {11.HN} 8.081 0.020 0.049 ? 0.000 {?} {11.HB2} 1.476 0.046 0.098 ? 0.000 {?} 93.59187 93.59187 0 {?} 0 194 {7.HN} 8.324 0.021 0.034 ++ 0.000 {?} {6.HB} 2.059 0.035 0.081 ? 0.000 {?} 34.26425 34.26425 0 {?} 0 195 {10.HN} 8.407 0.024 0.047 ++ 0.000 {?} {9.HG11} 1.585 0.052 0.073 ++ 0.000 {?} 13.41795 13.41795 0 {?} 0 196 {?5.HN} 7.878 0.045 0.045 ? 0.000 {?} {?2.HB} 1.935 0.068 0.096 ++ 0.000 {?} 12.32321 12.32321 0 {?} 0 197 {?5.HN} 7.872 0.035 0.056 ? 0.000 {?} {?2.HG12} 1.760 0.027 0.090 ? 0.000 {?} 25.00241 25.00241 0 {?} 0 198 {7.HN} 8.324 0.032 0.049 ? 0.000 {?} {7.HB1} 1.727 0.080 0.135 ++ 0.000 {?} 44.27305 44.27305 0 {?} 0 199 {8.HN} 7.830 0.021 0.035 ? 0.000 {?} {7.HB1} 1.728 0.092 0.107 ++ 0.000 {?} 14.22519 14.22519 0 {?} 0 200 {11.HN} 8.084 0.021 0.027 ++ 0.000 {?} {9.HG11} 1.587 0.050 0.077 ? 0.000 {?} 23.92519 23.92519 0 {?} 0 201 {6.HN} 8.247 0.022 0.058 ? 0.000 {?} {5.HB1} 1.581 0.041 0.074 ++ 0.000 {?} 49.03053 49.03053 1 {?} 0 202 {?5.HN} 7.866 0.042 0.061 ? 0.000 {?} {?2.HD11} 0.973 0.078 0.099 ? 0.000 {?} 19.90695 19.90695 0 {?} 0 203 {14.HA2} 3.822 0.031 0.068 ? 0.000 {?} {14.HN} 7.880 0.057 0.094 ++ 0.000 {?} 32.93624 32.93624 0 {?} 0 204 {6.HA} 3.677 0.043 0.053 ? 0.000 {?} {7.HN} 8.328 0.052 0.059 ++ 0.000 {?} 8.60876 8.60876 0 {?} 0 205 {11.HA} 3.995 0.074 0.074 ? 0.000 {?} {13.HN} 8.172 0.051 0.065 ? 0.000 {?} 12.87428 12.87428 0 {?} 0 206 {1.HA1} 3.993 0.077 0.070 ++ 0.000 {?} {1.HN} 9.626 0.133 0.111 ++ 0.000 {?} 9.49545 9.49545 0 {?} 0 207 {2.HA} 4.083 0.038 0.040 ? 0.000 {?} {3.HN} 8.247 0.059 0.068 ++ 0.000 {?} 12.02680 12.02680 0 {?} 0 208 {3.HB2} 1.728 0.014 0.102 ? 0.000 {?} {3.HA} 3.895 0.027 0.048 ++ 0.000 {?} 50.52137 50.52137 0 {?} 0 209 {7.HD1} 0.987 0.022 0.071 ? 0.000 {?} {7.HA} 3.862 0.021 0.046 ++ 0.000 {?} 108.39508 108.39508 0 {?} 0 210 {?7.HB2} 1.908 0.024 0.081 ? 0.000 {?} {?6.HA} 3.675 0.055 0.066 ? 0.000 {?} 23.46309 23.46309 0 {?} 0 211 {?7.HB2} 1.913 0.019 0.068 ? 0.000 {?} {?9.HA} 3.748 0.052 0.063 ++ 0.000 {?} 21.99075 21.99075 0 {?} 0 212 {11.HB2} 1.944 0.031 0.118 ? 0.000 {?} {8.HA} 4.169 0.055 0.082 ++ 0.000 {?} 48.20860 48.20860 0 {?} 0 213 {11.HG1} 1.720 0.067 0.067 ? 0.000 {?} {12.HA} 4.175 0.093 0.093 ++ 0.000 {?} 21.15589 21.15589 0 {?} 0 214 {7.HB2} 1.933 0.045 0.077 ? 0.000 {?} {4.HA} 4.317 0.062 0.073 ++ 0.000 {?} 16.54686 16.54686 0 {?} 0 215 {?3.HB2} 1.736 0.084 0.084 ? 0.000 {?} {?4.HA} 4.310 0.061 0.074 ++ 0.000 {?} 26.76998 26.76998 -1 {?} 0 216 {11.HA} 4.018 0.043 0.048 ? 0.000 {?} {11.HG1} 1.718 0.099 0.059 ++ 0.000 {?} 12.81100 12.81100 0 {?} 0 217 {11.HA} 4.026 0.067 0.054 ++ 0.000 {?} {11.HG2} 1.599 0.076 0.066 ++ 0.000 {?} 12.21210 12.21210 0 {?} 0 218 {?9.HA} 3.753 0.020 0.067 ? 0.000 {?} {?7.HB2} 1.915 0.071 0.095 ? 0.000 {?} 32.02031 32.02031 0 {?} 0 219 {7.HB1} 1.720 0.028 0.092 ? 0.000 {?} {7.HG1} 2.970 0.083 0.083 ? 0.000 {?} 11.31537 11.31537 0 {?} 0 220 {7.HG1} 2.975 0.009 0.066 ? 0.000 {?} {7.HB1} 1.723 0.065 0.096 ++ 0.000 {?} 24.23375 24.23375 0 {?} 0 221 {7.HG1} 2.973 0.049 0.061 ? 0.000 {?} {7.HB2} 1.934 0.087 0.084 ++ 0.000 {?} 16.95393 16.95393 0 {?} 0 222 {11.HB1} 2.973 0.027 0.053 ? 0.000 {?} {11.HG2} 1.598 0.071 0.071 ++ 0.000 {?} 20.44683 20.44683 0 {?} 0 223 {7.HG1} 2.964 0.025 0.040 ? 0.000 {?} {7.HG2} 1.402 0.103 0.098 ++ 0.000 {?} 20.10252 20.10252 0 {?} 0 224 {9.HB} 1.984 0.044 0.110 ? 0.000 {?} {9.HG21} 0.958 0.033 0.084 ? 0.000 {?} 58.56973 58.56973 0 {?} 0 225 {7.HB1} 1.862 0.048 0.106 ? 0.000 {?} {7.HD1} 0.972 0.041 0.082 ? 0.000 {?} 21.30455 21.30455 0 {?} 0 226 {2.HB} 1.753 0.038 0.065 ? 0.000 {?} {2.HD11} 0.960 0.030 0.113 ? 0.000 {?} 63.60771 63.60771 0 {?} 0 227 {2.HG11} 1.690 0.015 0.039 ? 0.000 {?} {2.HD11} 0.959 0.069 0.123 ++ 0.000 {?} 29.10619 29.10619 0 {?} 0 228 {11.HG1} 1.646 0.045 0.045 ? 0.000 {?} {11.HD1} 0.965 0.029 0.111 ? 0.000 {?} 34.65783 34.65783 0 {?} 0 229 {7.HD1} 1.929 0.020 0.123 ? 0.000 {?} {7.HG2} 1.473 0.020 0.077 ? 0.000 {?} 25.47738 25.47738 0 {?} 0 230 {7.HD1} 1.933 0.048 0.102 ? 0.000 {?} {7.HB1} 1.725 0.063 0.119 ++ 0.000 {?} 128.69112 128.69112 0 {?} 0 231 {7.HB1} 1.721 0.051 0.132 ? 0.000 {?} {7.HD1} 1.935 0.063 0.103 ++ 0.000 {?} 119.25753 119.25753 0 {?} 0 232 {7.HG2} 1.474 0.044 0.077 ? 0.000 {?} {7.HD1} 1.935 0.065 0.119 ? 0.000 {?} 41.13774 41.13774 0 {?} 0 233 {9.HG12} 0.941 0.010 0.043 ? 0.000 {?} {9.HB} 2.007 0.053 0.139 ? 0.000 {?} 132.67160 132.67160 0 {?} 0 234 {7.HD1} 0.968 0.017 0.051 ? 0.000 {?} {7.HB1} 1.881 0.044 0.098 ++ 0.000 {?} 23.66981 23.66981 0 {?} 0 235 {2.HD11} 0.930 0.014 0.045 ? 0.000 {?} {2.HB} 1.762 0.068 0.121 ++ 0.000 {?} 107.91277 107.91277 0 {?} 0 236 {2.HD11} 0.926 0.009 0.009 ? 0.000 {?} {2.HG11} 1.660 0.045 0.117 ? 0.000 {?} 60.71777 60.71777 0 {?} 0 237 {11.HD1} 0.991 0.012 0.040 ? 0.000 {?} {11.HG1} 1.716 0.040 0.140 ? 0.000 {?} 86.67271 86.67271 0 {?} 0 238 {7.HD2} 1.708 0.014 0.093 ? 0.000 {?} {7.HG2} 1.465 0.055 0.116 ? 0.000 {?} 58.35991 58.35991 0 {?} 0 239 {7.HB2} 1.935 0.065 0.065 ? 0.000 {?} {7.HG1} 2.971 0.090 0.058 ? 0.000 {?} 12.18949 12.18949 0 {?} 0 240 {1.HA1} 3.876 0.063 0.083 ? 0.000 {?} {3.HB1} 1.462 0.024 0.040 ++ 0.000 {?} 36.97492 36.97492 0 {?} 0 241 {3.HB1} 1.484 0.064 0.064 ? 0.000 {?} {1.HA1} 3.885 0.024 0.041 ++ 0.000 {?} 62.97099 62.97099 0 {?} 0 242 {6.HA} 3.677 0.038 0.067 ? 0.000 {?} {9.HB} 1.996 0.049 0.057 ++ 0.000 {?} 16.48328 16.48328 0 {?} 0 243 {9.HB} 2.033 0.032 0.056 ? 0.000 {?} {6.HA} 3.675 0.049 0.058 ++ 0.000 {?} 21.21988 21.21988 0 {?} 0 244 {10.HA} 3.957 0.016 0.044 ? 0.000 {?} {13.HB1} 1.475 0.044 0.090 ++ 0.000 {?} 49.32624 49.32624 0 {?} 0 245 {13.HB1} 1.488 0.035 0.035 ? 0.000 {?} {10.HA} 3.963 0.041 0.066 ++ 0.000 {?} 65.58360 65.58360 0 {?} 0 246 {6.HN} 8.244 0.031 0.030 ++ 0.000 {?} {5.HA} 4.213 0.056 0.055 ++ 0.000 {?} 16.88548 16.88548 0 {?} 0 247 {1.HT1} 9.631 0.035 0.047 ++ 0.000 {?} {2.HB} 1.944 0.037 0.054 ++ 0.000 {?} 28.04123 28.04123 0 {?} 0 248 {3.HN} 8.247 0.030 0.043 ++ 0.000 {?} {2.HB} 1.934 0.031 0.044 ++ 0.000 {?} 22.59681 22.59681 0 {?} 0 249 {9.HN} 8.165 0.018 0.052 ++ 0.000 {?} {5.HA} 4.221 0.013 0.026 ++ 0.000 {?} 46.45924 46.45924 0 {?} 0 250 {9.HN} 8.160 0.044 0.081 ++ 0.000 {?} {8.HB1} 1.541 0.007 0.026 ? 0.000 {?} 31.90459 31.90459 0 {?} 0 251 {11.HN} 8.084 0.019 0.031 ++ 0.000 {?} {10.HA} 3.971 0.018 0.029 ++ 0.000 {?} 27.09016 27.09016 0 {?} 0 252 {11.HN} 7.888 0.033 0.053 ++ 0.000 {?} {10.HA} 3.996 0.034 0.053 ++ 0.000 {?} 33.88936 33.88936 0 {?} 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H 2 . 6900 Hz . . . 4.78 . . 30745 1 2 . . H 1 H 1 . 6900 Hz . . . 4.78 . . 30745 1 stop_ save_