data_31047 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31047 _Entry.Title ; NMR structure of the solution of a mastoparan-like peptide, computationally designed mastoparan-R4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-10-12 _Entry.Accession_date 2022-10-12 _Entry.Last_release_date 2022-10-14 _Entry.Original_release_date 2022-10-14 _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 C. Freitas C. D.P. . . 31047 2 K. Oshiro K. G.N. . . 31047 3 M. Macedo M. L.R. . . 31047 4 M. Cardoso M. H. . . 31047 5 O. Franco O. L. . . 31047 6 L. Liao L. M. . . 31047 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMPs . 31047 'ANTIMICROBIAL PROTEIN' . 31047 'Antimicrobial Peptide' . 31047 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31047 spectral_peak_list 1 31047 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 50 31047 '1H chemical shifts' 118 31047 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2023-10-09 . original BMRB . 31047 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8ERU 'BMRB Entry Tracking System' 31047 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31047 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR structure of the solution of a mastoparan-like peptide, computationally designed mastoparan-R4 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 C. Freitas C. D.P. . . 31047 1 2 K. Oshiro K. G.N. . . 31047 1 3 M. Macedo M. L.R. . . 31047 1 4 M. Cardoso M. H. . . 31047 1 5 O. Franco O. L. . . 31047 1 6 L. Liao L. M. . . 31047 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31047 _Assembly.ID 1 _Assembly.Name 'Mastoparan-R4 peptide' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A B yes . . . . . . 31047 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31047 _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 B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; INLKKLAARIKKKIX ; _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 1641.163 _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 . ILE . 31047 1 2 . ASN . 31047 1 3 . LEU . 31047 1 4 . LYS . 31047 1 5 . LYS . 31047 1 6 . LEU . 31047 1 7 . ALA . 31047 1 8 . ALA . 31047 1 9 . ARG . 31047 1 10 . ILE . 31047 1 11 . LYS . 31047 1 12 . LYS . 31047 1 13 . LYS . 31047 1 14 . ILE . 31047 1 15 . NH2 . 31047 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ILE 1 1 31047 1 . ASN 2 2 31047 1 . LEU 3 3 31047 1 . LYS 4 4 31047 1 . LYS 5 5 31047 1 . LEU 6 6 31047 1 . ALA 7 7 31047 1 . ALA 8 8 31047 1 . ARG 9 9 31047 1 . ILE 10 10 31047 1 . LYS 11 11 31047 1 . LYS 12 12 31047 1 . LYS 13 13 31047 1 . ILE 14 14 31047 1 . NH2 15 15 31047 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 31047 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 7452 organism . 'Vespula lewisii' 'Korean yellow-jacket wasp' . . Eukaryota Metazoa Vespula lewisii . . . . . . . . . . . . . 31047 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 31047 _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' . . . . . . . . . . . . . . . . 31047 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 31047 _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 31047 NH2 N SMILES ACDLabs 10.04 31047 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31047 NH2 [NH2] SMILES CACTVS 3.341 31047 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31047 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31047 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31047 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 31047 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 . 31047 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31047 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31047 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 . 31047 NH2 2 . SING N HN2 N N 2 . 31047 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31047 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM Mastoparan-R4 peptide, 75 mg/L [U-98% 2H] SDS-d25, 0.05 % [U-98% 2H] DSS-d6, 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 'Mastoparan-R4 peptide' 'natural abundance' 1 $assembly 1 $entity_1 . . 1.5 . . mM . . . . 31047 1 2 SDS-d25 '[U-98% 2H]' . . . . . . 75 . . mg/L . . . . 31047 1 3 DSS-d6 '[U-98% 2H]' . . . . . . 0.05 . . % . . . . 31047 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 31047 _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 3.98 . pH 31047 1 pressure 1 . atm 31047 1 temperature 298 . K 31047 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31047 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.5.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31047 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31047 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31047 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version 2.3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 31047 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31047 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31047 _Software.ID 3 _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' . . 31047 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31047 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31047 _Software.ID 4 _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 . . 31047 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 31047 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 31047 _Software.ID 5 _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' . . 31047 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31047 5 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 31047 _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 31047 _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 . . . 31047 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 31047 _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 . . . . . . . . . . . . . . . . . 31047 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31047 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31047 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 31047 _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 0.00 internal direct 0.25144953 . . . . . 31047 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . 31047 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 31047 _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' . . . 31047 1 2 '2D 1H-1H NOESY' . . . 31047 1 3 '2D 1H-13C HSQC' . . . 31047 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 ILE HA H 1 3.954 0.0 . 1 . . 6 . B 1 ILE HA . 31047 1 2 . 1 . 1 1 1 ILE HG21 H 1 1.001 0.0 . 1 . . 118 . B 1 ILE HG21 . 31047 1 3 . 1 . 1 1 1 ILE HG22 H 1 1.001 0.0 . 1 . . 118 . B 1 ILE HG22 . 31047 1 4 . 1 . 1 1 1 ILE HG23 H 1 1.001 0.0 . 1 . . 118 . B 1 ILE HG23 . 31047 1 5 . 1 . 1 1 1 ILE HD11 H 1 0.945 0.0 . 1 . . 121 . B 1 ILE HD11 . 31047 1 6 . 1 . 1 1 1 ILE HD12 H 1 0.945 0.0 . 1 . . 121 . B 1 ILE HD12 . 31047 1 7 . 1 . 1 1 1 ILE HD13 H 1 0.945 0.0 . 1 . . 121 . B 1 ILE HD13 . 31047 1 8 . 1 . 1 1 1 ILE CG2 C 13 16.489 . . 1 . . 119 . B 1 ILE CG2 . 31047 1 9 . 1 . 1 1 1 ILE CD1 C 13 14.013 . . 1 . . 120 . B 1 ILE CD1 . 31047 1 10 . 1 . 1 2 2 ASN H H 1 8.566 0.0 . 1 . . 1 . B 2 ASN H . 31047 1 11 . 1 . 1 2 2 ASN HA H 1 5.013 0.001 . 1 . . 2 . B 2 ASN HA . 31047 1 12 . 1 . 1 2 2 ASN HB2 H 1 2.776 0.0 . 2 . . 5 . B 2 ASN HB2 . 31047 1 13 . 1 . 1 2 2 ASN HB3 H 1 3.049 0.0 . 2 . . 4 . B 2 ASN HB3 . 31047 1 14 . 1 . 1 2 2 ASN HD21 H 1 7.741 0.0 . 1 . . 165 . B 2 ASN HD21 . 31047 1 15 . 1 . 1 2 2 ASN HD22 H 1 6.919 0.0 . 1 . . 166 . B 2 ASN HD22 . 31047 1 16 . 1 . 1 2 2 ASN CA C 13 52.159 . . 1 . . 3 . B 2 ASN CA . 31047 1 17 . 1 . 1 3 3 LEU H H 1 8.695 0.0 . 1 . . 19 . B 3 LEU H . 31047 1 18 . 1 . 1 3 3 LEU HA H 1 4.100 0.0 . 1 . . 20 . B 3 LEU HA . 31047 1 19 . 1 . 1 3 3 LEU HB2 H 1 1.827 0.0 . 2 . . 160 . B 3 LEU HB2 . 31047 1 20 . 1 . 1 3 3 LEU HB3 H 1 1.827 0.0 . 2 . . 159 . B 3 LEU HB3 . 31047 1 21 . 1 . 1 3 3 LEU HD11 H 1 0.900 0.0 . 2 . . 74 . B 3 LEU HD11 . 31047 1 22 . 1 . 1 3 3 LEU HD12 H 1 0.900 0.0 . 2 . . 74 . B 3 LEU HD12 . 31047 1 23 . 1 . 1 3 3 LEU HD13 H 1 0.900 0.0 . 2 . . 74 . B 3 LEU HD13 . 31047 1 24 . 1 . 1 3 3 LEU HD21 H 1 1.015 0.0 . 2 . . 156 . B 3 LEU HD21 . 31047 1 25 . 1 . 1 3 3 LEU HD22 H 1 1.015 0.0 . 2 . . 156 . B 3 LEU HD22 . 31047 1 26 . 1 . 1 3 3 LEU HD23 H 1 1.015 0.0 . 2 . . 156 . B 3 LEU HD23 . 31047 1 27 . 1 . 1 3 3 LEU CA C 13 58.303 . . 1 . . 21 . B 3 LEU CA . 31047 1 28 . 1 . 1 3 3 LEU CB C 13 41.585 . . 1 . . 161 . B 3 LEU CB . 31047 1 29 . 1 . 1 3 3 LEU CD1 C 13 23.568 . . 2 . . 79 . B 3 LEU CD1 . 31047 1 30 . 1 . 1 3 3 LEU CD2 C 13 25.579 . . 2 . . 155 . B 3 LEU CD2 . 31047 1 31 . 1 . 1 4 4 LYS H H 1 8.148 0.0 . 1 . . 24 . B 4 LYS H . 31047 1 32 . 1 . 1 4 4 LYS HA H 1 3.952 0.0 . 1 . . 25 . B 4 LYS HA . 31047 1 33 . 1 . 1 4 4 LYS HB2 H 1 1.927 0.0 . 2 . . 81 . B 4 LYS HB2 . 31047 1 34 . 1 . 1 4 4 LYS HB3 H 1 1.927 0.0 . 2 . . 80 . B 4 LYS HB3 . 31047 1 35 . 1 . 1 4 4 LYS HG2 H 1 1.415 0.0 . 2 . . 84 . B 4 LYS HG2 . 31047 1 36 . 1 . 1 4 4 LYS HG3 H 1 1.415 0.0 . 2 . . 83 . B 4 LYS HG3 . 31047 1 37 . 1 . 1 4 4 LYS HD2 H 1 1.671 0.0 . 2 . . 87 . B 4 LYS HD2 . 31047 1 38 . 1 . 1 4 4 LYS HD3 H 1 1.671 0.0 . 2 . . 86 . B 4 LYS HD3 . 31047 1 39 . 1 . 1 4 4 LYS HE2 H 1 3.037 0.0 . 1 . . 89 . B 4 LYS HE2 . 31047 1 40 . 1 . 1 4 4 LYS HE3 H 1 3.037 0.0 . 1 . . 88 . B 4 LYS HE3 . 31047 1 41 . 1 . 1 4 4 LYS CA C 13 60.206 . . 1 . . 26 . B 4 LYS CA . 31047 1 42 . 1 . 1 4 4 LYS CB C 13 32.310 . . 1 . . 82 . B 4 LYS CB . 31047 1 43 . 1 . 1 4 4 LYS CG C 13 25.687 . . 1 . . 85 . B 4 LYS CG . 31047 1 44 . 1 . 1 4 4 LYS CE C 13 42.123 . . 1 . . 90 . B 4 LYS CE . 31047 1 45 . 1 . 1 5 5 LYS H H 1 7.782 0.0 . 1 . . 27 . B 5 LYS H . 31047 1 46 . 1 . 1 5 5 LYS HA H 1 4.050 0.0 . 1 . . 28 . B 5 LYS HA . 31047 1 47 . 1 . 1 5 5 LYS HB2 H 1 1.866 0.0 . 2 . . 96 . B 5 LYS HB2 . 31047 1 48 . 1 . 1 5 5 LYS HB3 H 1 1.944 0.0 . 2 . . 91 . B 5 LYS HB3 . 31047 1 49 . 1 . 1 5 5 LYS HG2 H 1 1.495 0.0 . 2 . . 98 . B 5 LYS HG2 . 31047 1 50 . 1 . 1 5 5 LYS HG3 H 1 1.495 0.0 . 2 . . 97 . B 5 LYS HG3 . 31047 1 51 . 1 . 1 5 5 LYS HD2 H 1 1.723 0.0 . 2 . . 94 . B 5 LYS HD2 . 31047 1 52 . 1 . 1 5 5 LYS HD3 H 1 1.723 0.0 . 2 . . 93 . B 5 LYS HD3 . 31047 1 53 . 1 . 1 5 5 LYS HE2 H 1 3.011 0.0 . 2 . . 102 . B 5 LYS HE2 . 31047 1 54 . 1 . 1 5 5 LYS HE3 H 1 3.011 0.0 . 2 . . 101 . B 5 LYS HE3 . 31047 1 55 . 1 . 1 5 5 LYS CA C 13 58.969 . . 1 . . 29 . B 5 LYS CA . 31047 1 56 . 1 . 1 5 5 LYS CB C 13 32.342 0.0 . 1 . . 92 . B 5 LYS CB . 31047 1 57 . 1 . 1 5 5 LYS CG C 13 24.972 . . 1 . . 99 . B 5 LYS CG . 31047 1 58 . 1 . 1 5 5 LYS CD C 13 29.239 . . 1 . . 95 . B 5 LYS CD . 31047 1 59 . 1 . 1 5 5 LYS CE C 13 42.127 . . 1 . . 100 . B 5 LYS CE . 31047 1 60 . 1 . 1 6 6 LEU H H 1 7.871 0.0 . 1 . . 46 . B 6 LEU H . 31047 1 61 . 1 . 1 6 6 LEU HA H 1 4.141 0.004 . 1 . . 47 . B 6 LEU HA . 31047 1 62 . 1 . 1 6 6 LEU HB2 H 1 1.829 0.0 . 2 . . 153 . B 6 LEU HB2 . 31047 1 63 . 1 . 1 6 6 LEU HB3 H 1 1.829 0.0 . 2 . . 152 . B 6 LEU HB3 . 31047 1 64 . 1 . 1 6 6 LEU HD11 H 1 0.935 0.0 . 2 . . 149 . B 6 LEU HD11 . 31047 1 65 . 1 . 1 6 6 LEU HD12 H 1 0.935 0.0 . 2 . . 149 . B 6 LEU HD12 . 31047 1 66 . 1 . 1 6 6 LEU HD13 H 1 0.935 0.0 . 2 . . 149 . B 6 LEU HD13 . 31047 1 67 . 1 . 1 6 6 LEU HD21 H 1 0.999 0.0 . 2 . . 151 . B 6 LEU HD21 . 31047 1 68 . 1 . 1 6 6 LEU HD22 H 1 0.999 0.0 . 2 . . 151 . B 6 LEU HD22 . 31047 1 69 . 1 . 1 6 6 LEU HD23 H 1 0.999 0.0 . 2 . . 151 . B 6 LEU HD23 . 31047 1 70 . 1 . 1 6 6 LEU CA C 13 57.959 . . 1 . . 48 . B 6 LEU CA . 31047 1 71 . 1 . 1 6 6 LEU CB C 13 41.648 . . 1 . . 154 . B 6 LEU CB . 31047 1 72 . 1 . 1 6 6 LEU CD1 C 13 25.524 . . 2 . . 148 . B 6 LEU CD1 . 31047 1 73 . 1 . 1 6 6 LEU CD2 C 13 23.985 . . 2 . . 150 . B 6 LEU CD2 . 31047 1 74 . 1 . 1 7 7 ALA H H 1 8.533 0.0 . 1 . . 40 . B 7 ALA H . 31047 1 75 . 1 . 1 7 7 ALA HA H 1 3.935 0.001 . 1 . . 41 . B 7 ALA HA . 31047 1 76 . 1 . 1 7 7 ALA HB1 H 1 1.532 0.001 . 1 . . 75 . B 7 ALA HB1 . 31047 1 77 . 1 . 1 7 7 ALA HB2 H 1 1.532 0.001 . 1 . . 75 . B 7 ALA HB2 . 31047 1 78 . 1 . 1 7 7 ALA HB3 H 1 1.532 0.001 . 1 . . 75 . B 7 ALA HB3 . 31047 1 79 . 1 . 1 7 7 ALA CA C 13 55.380 . . 1 . . 45 . B 7 ALA CA . 31047 1 80 . 1 . 1 7 7 ALA CB C 13 18.244 . . 1 . . 78 . B 7 ALA CB . 31047 1 81 . 1 . 1 8 8 ALA H H 1 7.902 0.0 . 1 . . 42 . B 8 ALA H . 31047 1 82 . 1 . 1 8 8 ALA HA H 1 4.072 0.001 . 1 . . 43 . B 8 ALA HA . 31047 1 83 . 1 . 1 8 8 ALA HB1 H 1 1.554 0.0 . 1 . . 76 . B 8 ALA HB1 . 31047 1 84 . 1 . 1 8 8 ALA HB2 H 1 1.554 0.0 . 1 . . 76 . B 8 ALA HB2 . 31047 1 85 . 1 . 1 8 8 ALA HB3 H 1 1.554 0.0 . 1 . . 76 . B 8 ALA HB3 . 31047 1 86 . 1 . 1 8 8 ALA CA C 13 55.175 . . 1 . . 44 . B 8 ALA CA . 31047 1 87 . 1 . 1 8 8 ALA CB C 13 18.221 . . 1 . . 77 . B 8 ALA CB . 31047 1 88 . 1 . 1 9 9 ARG H H 1 7.872 0.0 . 1 . . 49 . B 9 ARG H . 31047 1 89 . 1 . 1 9 9 ARG HA H 1 4.083 0.0 . 1 . . 50 . B 9 ARG HA . 31047 1 90 . 1 . 1 9 9 ARG HB2 H 1 2.102 0.0 . 2 . . 108 . B 9 ARG HB2 . 31047 1 91 . 1 . 1 9 9 ARG HB3 H 1 2.102 0.0 . 2 . . 107 . B 9 ARG HB3 . 31047 1 92 . 1 . 1 9 9 ARG HG2 H 1 1.687 0.0 . 2 . . 164 . B 9 ARG HG2 . 31047 1 93 . 1 . 1 9 9 ARG HG3 H 1 1.687 0.0 . 2 . . 163 . B 9 ARG HG3 . 31047 1 94 . 1 . 1 9 9 ARG HD2 H 1 3.193 0.001 . 2 . . 104 . B 9 ARG HD2 . 31047 1 95 . 1 . 1 9 9 ARG HD3 H 1 3.193 0.001 . 2 . . 103 . B 9 ARG HD3 . 31047 1 96 . 1 . 1 9 9 ARG HE H 1 7.335 0.0 . 1 . . 106 . B 9 ARG HE . 31047 1 97 . 1 . 1 9 9 ARG CA C 13 58.860 . . 1 . . 51 . B 9 ARG CA . 31047 1 98 . 1 . 1 9 9 ARG CB C 13 30.402 . . 1 . . 109 . B 9 ARG CB . 31047 1 99 . 1 . 1 9 9 ARG CG C 13 27.703 . . 1 . . 162 . B 9 ARG CG . 31047 1 100 . 1 . 1 9 9 ARG CD C 13 43.768 . . 1 . . 105 . B 9 ARG CD . 31047 1 101 . 1 . 1 10 10 ILE H H 1 8.119 0.0 . 1 . . 7 . B 10 ILE H . 31047 1 102 . 1 . 1 10 10 ILE HA H 1 3.623 0.0 . 1 . . 8 . B 10 ILE HA . 31047 1 103 . 1 . 1 10 10 ILE HB H 1 2.000 0.0 . 1 . . 10 . B 10 ILE HB . 31047 1 104 . 1 . 1 10 10 ILE HG12 H 1 1.061 0.0 . 2 . . 17 . B 10 ILE HG12 . 31047 1 105 . 1 . 1 10 10 ILE HG13 H 1 1.061 0.0 . 2 . . 16 . B 10 ILE HG13 . 31047 1 106 . 1 . 1 10 10 ILE HG21 H 1 0.920 0.0 . 1 . . 12 . B 10 ILE HG21 . 31047 1 107 . 1 . 1 10 10 ILE HG22 H 1 0.920 0.0 . 1 . . 12 . B 10 ILE HG22 . 31047 1 108 . 1 . 1 10 10 ILE HG23 H 1 0.920 0.0 . 1 . . 12 . B 10 ILE HG23 . 31047 1 109 . 1 . 1 10 10 ILE HD11 H 1 0.845 0.0 . 1 . . 14 . B 10 ILE HD11 . 31047 1 110 . 1 . 1 10 10 ILE HD12 H 1 0.845 0.0 . 1 . . 14 . B 10 ILE HD12 . 31047 1 111 . 1 . 1 10 10 ILE HD13 H 1 0.845 0.0 . 1 . . 14 . B 10 ILE HD13 . 31047 1 112 . 1 . 1 10 10 ILE CA C 13 59.602 0.001 . 1 . . 9 . B 10 ILE CA . 31047 1 113 . 1 . 1 10 10 ILE CB C 13 39.115 . . 1 . . 11 . B 10 ILE CB . 31047 1 114 . 1 . 1 10 10 ILE CG1 C 13 31.280 . . 1 . . 18 . B 10 ILE CG1 . 31047 1 115 . 1 . 1 10 10 ILE CG2 C 13 17.803 . . 1 . . 13 . B 10 ILE CG2 . 31047 1 116 . 1 . 1 10 10 ILE CD1 C 13 13.562 . . 1 . . 15 . B 10 ILE CD1 . 31047 1 117 . 1 . 1 11 11 LYS H H 1 8.523 0.0 . 1 . . 31 . B 11 LYS H . 31047 1 118 . 1 . 1 11 11 LYS HA H 1 3.874 0.0 . 1 . . 32 . B 11 LYS HA . 31047 1 119 . 1 . 1 11 11 LYS HB2 H 1 1.990 0.001 . 2 . . 117 . B 11 LYS HB2 . 31047 1 120 . 1 . 1 11 11 LYS HB3 H 1 1.870 0.0 . 2 . . 126 . B 11 LYS HB3 . 31047 1 121 . 1 . 1 11 11 LYS HG2 H 1 1.468 0.0 . 2 . . 131 . B 11 LYS HG2 . 31047 1 122 . 1 . 1 11 11 LYS HG3 H 1 1.468 0.0 . 2 . . 130 . B 11 LYS HG3 . 31047 1 123 . 1 . 1 11 11 LYS HD2 H 1 1.701 0.0 . 2 . . 128 . B 11 LYS HD2 . 31047 1 124 . 1 . 1 11 11 LYS HD3 H 1 1.701 0.0 . 2 . . 127 . B 11 LYS HD3 . 31047 1 125 . 1 . 1 11 11 LYS CA C 13 59.859 . . 1 . . 33 . B 11 LYS CA . 31047 1 126 . 1 . 1 11 11 LYS CB C 13 32.368 0.0 . 1 . . 116 . B 11 LYS CB . 31047 1 127 . 1 . 1 11 11 LYS CG C 13 25.022 . . 1 . . 132 . B 11 LYS CG . 31047 1 128 . 1 . 1 11 11 LYS CD C 13 29.298 . . 1 . . 129 . B 11 LYS CD . 31047 1 129 . 1 . 1 12 12 LYS H H 1 7.740 0.0 . 1 . . 34 . B 12 LYS H . 31047 1 130 . 1 . 1 12 12 LYS HA H 1 4.062 0.0 . 1 . . 35 . B 12 LYS HA . 31047 1 131 . 1 . 1 12 12 LYS HB2 H 1 1.944 0.0 . 2 . . 141 . B 12 LYS HB2 . 31047 1 132 . 1 . 1 12 12 LYS HB3 H 1 1.944 0.0 . 2 . . 140 . B 12 LYS HB3 . 31047 1 133 . 1 . 1 12 12 LYS HG2 H 1 1.543 0.0 . 1 . . 135 . B 12 LYS HG2 . 31047 1 134 . 1 . 1 12 12 LYS HG3 H 1 1.543 0.0 . 1 . . 134 . B 12 LYS HG3 . 31047 1 135 . 1 . 1 12 12 LYS HD2 H 1 1.727 0.0 . 2 . . 138 . B 12 LYS HD2 . 31047 1 136 . 1 . 1 12 12 LYS HD3 H 1 1.727 0.0 . 2 . . 137 . B 12 LYS HD3 . 31047 1 137 . 1 . 1 12 12 LYS CA C 13 58.810 . . 1 . . 36 . B 12 LYS CA . 31047 1 138 . 1 . 1 12 12 LYS CB C 13 32.448 . . 1 . . 139 . B 12 LYS CB . 31047 1 139 . 1 . 1 12 12 LYS CG C 13 25.156 0.0 . 1 . . 133 . B 12 LYS CG . 31047 1 140 . 1 . 1 12 12 LYS CD C 13 29.397 . . 1 . . 136 . B 12 LYS CD . 31047 1 141 . 1 . 1 13 13 LYS H H 1 7.660 0.0 . 1 . . 22 . B 13 LYS H . 31047 1 142 . 1 . 1 13 13 LYS HA H 1 4.255 0.0 . 1 . . 23 . B 13 LYS HA . 31047 1 143 . 1 . 1 13 13 LYS HB2 H 1 2.017 0.0 . 2 . . 114 . B 13 LYS HB2 . 31047 1 144 . 1 . 1 13 13 LYS HB3 H 1 2.017 0.0 . 2 . . 113 . B 13 LYS HB3 . 31047 1 145 . 1 . 1 13 13 LYS HG2 H 1 1.509 0.0 . 2 . . 112 . B 13 LYS HG2 . 31047 1 146 . 1 . 1 13 13 LYS HG3 H 1 1.509 0.0 . 2 . . 111 . B 13 LYS HG3 . 31047 1 147 . 1 . 1 13 13 LYS HD2 H 1 1.729 0.0 . 2 . . 143 . B 13 LYS HD2 . 31047 1 148 . 1 . 1 13 13 LYS HD3 H 1 1.729 0.0 . 2 . . 142 . B 13 LYS HD3 . 31047 1 149 . 1 . 1 13 13 LYS HE2 H 1 3.001 0.0 . 2 . . 147 . B 13 LYS HE2 . 31047 1 150 . 1 . 1 13 13 LYS HE3 H 1 3.001 0.0 . 2 . . 146 . B 13 LYS HE3 . 31047 1 151 . 1 . 1 13 13 LYS CA C 13 57.211 . . 1 . . 30 . B 13 LYS CA . 31047 1 152 . 1 . 1 13 13 LYS CB C 13 32.394 . . 1 . . 115 . B 13 LYS CB . 31047 1 153 . 1 . 1 13 13 LYS CG C 13 25.105 . . 1 . . 110 . B 13 LYS CG . 31047 1 154 . 1 . 1 13 13 LYS CD C 13 29.295 . . 1 . . 144 . B 13 LYS CD . 31047 1 155 . 1 . 1 13 13 LYS CE C 13 42.167 . . 1 . . 145 . B 13 LYS CE . 31047 1 156 . 1 . 1 14 14 ILE H H 1 7.894 0.0 . 1 . . 37 . B 14 ILE H . 31047 1 157 . 1 . 1 14 14 ILE HA H 1 4.046 0.0 . 1 . . 38 . B 14 ILE HA . 31047 1 158 . 1 . 1 14 14 ILE HB H 1 1.967 0.0 . 1 . . 158 . B 14 ILE HB . 31047 1 159 . 1 . 1 14 14 ILE HG21 H 1 0.980 0.0 . 1 . . 123 . B 14 ILE HG21 . 31047 1 160 . 1 . 1 14 14 ILE HG22 H 1 0.980 0.0 . 1 . . 123 . B 14 ILE HG22 . 31047 1 161 . 1 . 1 14 14 ILE HG23 H 1 0.980 0.0 . 1 . . 123 . B 14 ILE HG23 . 31047 1 162 . 1 . 1 14 14 ILE HD11 H 1 0.861 0.0 . 1 . . 125 . B 14 ILE HD11 . 31047 1 163 . 1 . 1 14 14 ILE HD12 H 1 0.861 0.0 . 1 . . 125 . B 14 ILE HD12 . 31047 1 164 . 1 . 1 14 14 ILE HD13 H 1 0.861 0.0 . 1 . . 125 . B 14 ILE HD13 . 31047 1 165 . 1 . 1 14 14 ILE CA C 13 62.422 . . 1 . . 39 . B 14 ILE CA . 31047 1 166 . 1 . 1 14 14 ILE CB C 13 38.698 . . 1 . . 157 . B 14 ILE CB . 31047 1 167 . 1 . 1 14 14 ILE CG2 C 13 17.691 . . 1 . . 122 . B 14 ILE CG2 . 31047 1 168 . 1 . 1 14 14 ILE CD1 C 13 13.584 . . 1 . . 124 . B 14 ILE CD1 . 31047 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 31047 _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 ; # Number of dimensions 2 #INAME 1 H #INAME 2 h 1 5.013 8.566 1 T 2.061e+05 0.00e+00 a 0 0 0 0 2 2.776 8.567 1 T 3.006e+05 0.00e+00 a 0 0 0 0 3 3.049 8.566 1 T 2.982e+05 0.00e+00 a 0 0 0 0 4 8.567 3.049 1 T 2.134e+05 0.00e+00 a 0 0 0 0 5 8.567 2.776 1 T 1.376e+05 0.00e+00 a 0 0 0 0 6 5.013 3.049 1 T 3.630e+05 0.00e+00 a 0 0 0 0 7 5.013 2.776 1 T 2.776e+05 0.00e+00 a 0 0 0 0 8 2.776 3.050 1 T 1.431e+06 0.00e+00 a 0 0 0 0 9 3.049 2.776 1 T 1.084e+06 0.00e+00 a 0 0 0 0 10 3.954 8.566 1 T 9.194e+05 0.00e+00 a 0 0 0 0 11 3.623 8.120 1 T 3.651e+05 0.00e+00 a 0 0 0 0 12 8.119 3.623 1 T 2.876e+05 0.00e+00 a 0 0 0 0 13 3.623 2.000 1 T 2.923e+05 0.00e+00 a 0 0 0 0 14 3.622 0.920 1 T 1.085e+06 0.00e+00 a 0 0 0 0 15 3.623 0.845 1 T 5.803e+05 0.00e+00 a 0 0 0 0 16 2.000 8.119 1 T 9.909e+05 0.00e+00 a 0 0 0 0 17 2.000 3.622 1 T 3.662e+05 0.00e+00 a 0 0 0 0 18 8.120 2.000 1 T 6.057e+05 0.00e+00 a 0 0 0 0 19 8.120 0.920 1 T 4.028e+05 0.00e+00 a 0 0 0 0 20 8.120 1.061 1 T 1.934e+05 0.00e+00 a 0 0 0 0 21 8.120 0.845 1 T 4.043e+05 0.00e+00 a 0 0 0 0 22 3.623 1.060 1 T 2.543e+05 0.00e+00 a 0 0 0 0 23 2.000 0.845 1 T 1.405e+06 0.00e+00 a 0 0 0 0 24 2.000 0.920 1 T 2.073e+06 0.00e+00 a 0 0 0 0 25 2.000 1.061 1 T 3.402e+05 0.00e+00 a 0 0 0 0 26 0.845 2.000 1 T 7.718e+05 0.00e+00 a 0 0 0 0 27 0.920 2.001 1 T 1.185e+06 0.00e+00 a 0 0 0 0 28 1.060 2.000 1 T 4.029e+05 0.00e+00 a 0 0 0 0 29 0.845 1.061 1 T 1.218e+06 0.00e+00 a 0 0 0 0 30 0.920 1.061 1 T 1.342e+06 0.00e+00 a 0 0 0 0 31 1.061 0.920 1 T 2.196e+06 0.00e+00 a 0 0 0 0 32 1.061 0.845 1 T 2.416e+06 0.00e+00 a 0 0 0 0 33 1.061 3.624 1 T 4.653e+05 0.00e+00 a 0 0 0 0 34 0.920 3.623 1 T 7.140e+05 0.00e+00 a 0 0 0 0 35 0.845 3.623 1 T 2.829e+05 0.00e+00 a 0 0 0 0 36 1.060 8.120 1 T 2.610e+05 0.00e+00 a 0 0 0 0 37 0.920 8.120 1 T 3.402e+05 0.00e+00 a 0 0 0 0 38 0.845 8.120 1 T 3.612e+05 0.00e+00 a 0 0 0 0 39 4.072 7.902 1 T 1.271e+06 0.00e+00 a 0 0 0 0 40 3.935 8.533 1 T 9.158e+05 0.00e+00 a 0 0 0 0 41 1.531 8.534 1 T 1.950e+06 0.00e+00 a 0 0 0 0 42 1.554 7.902 1 T 1.912e+06 0.00e+00 a 0 0 0 0 43 4.100 8.695 1 T 4.641e+05 0.00e+00 a 0 0 0 0 44 5.013 8.695 1 T 1.418e+06 0.00e+00 a 0 0 0 0 45 4.254 7.660 1 T 5.842e+05 0.00e+00 a 0 0 0 0 46 3.952 8.148 1 T 7.272e+05 0.00e+00 a 0 0 0 0 47 4.100 8.148 1 T 3.708e+05 0.00e+00 a 0 0 0 0 48 4.050 7.782 1 T 6.929e+05 0.00e+00 a 0 0 0 0 49 3.952 7.782 1 T 2.541e+05 0.00e+00 a 0 0 0 0 50 3.623 7.660 1 T 2.738e+05 0.00e+00 a 0 0 0 0 51 3.874 8.523 1 T 5.700e+05 0.00e+00 a 0 0 0 0 52 3.623 8.523 1 T 3.217e+05 0.00e+00 a 0 0 0 0 53 4.062 7.740 1 T 8.516e+05 0.00e+00 a 0 0 0 0 54 3.874 7.740 1 T 2.412e+05 0.00e+00 a 0 0 0 0 55 4.061 7.660 1 T 4.516e+05 0.00e+00 a 0 0 0 0 56 4.255 7.894 1 T 2.470e+05 0.00e+00 a 0 0 0 0 57 4.046 7.894 1 T 1.336e+06 0.00e+00 a 0 0 0 0 58 4.099 8.534 1 T 4.545e+05 0.00e+00 a 0 0 0 0 59 3.934 7.903 1 T 3.212e+05 0.00e+00 a 0 0 0 0 60 3.935 8.119 1 T 4.163e+05 0.00e+00 a 0 0 0 0 61 4.072 8.119 1 T 3.684e+05 0.00e+00 a 0 0 0 0 62 4.141 8.534 1 T 4.061e+05 0.00e+00 a 0 0 0 0 63 4.141 7.871 1 T 1.100e+06 0.00e+00 a 0 0 0 0 64 4.083 7.872 1 T 1.291e+06 0.00e+00 a 0 0 0 0 65 8.694 8.148 1 T 4.566e+05 0.00e+00 a 0 0 0 0 66 8.147 8.695 1 T 4.733e+05 0.00e+00 a 0 0 0 0 67 8.534 7.902 1 T 6.889e+05 0.00e+00 a 0 0 0 0 68 7.902 8.533 1 T 9.235e+05 0.00e+00 a 0 0 0 0 69 7.872 8.533 1 T 1.049e+06 0.00e+00 a 0 0 0 0 70 8.533 7.872 1 T 6.333e+05 0.00e+00 a 0 0 0 0 71 7.740 8.523 1 T 5.102e+05 0.00e+00 a 0 0 0 0 72 8.523 7.740 1 T 4.469e+05 0.00e+00 a 0 0 0 0 73 8.120 7.873 1 T 5.195e+05 0.00e+00 a 0 0 0 0 74 7.873 8.119 1 T 5.804e+05 0.00e+00 a 0 0 0 0 75 8.523 8.120 1 T 4.441e+05 0.00e+00 a 0 0 0 0 76 8.119 8.523 1 T 4.827e+05 0.00e+00 a 0 0 0 0 77 8.533 7.782 1 T 2.148e+05 0.00e+00 a 0 0 0 0 78 7.782 8.534 1 T 3.595e+05 0.00e+00 a 0 0 0 0 79 7.782 8.148 1 T 5.448e+05 0.00e+00 a 0 0 0 0 80 8.148 7.782 1 T 4.483e+05 0.00e+00 a 0 0 0 0 81 7.660 7.894 1 T 5.133e+05 0.00e+00 a 0 0 0 0 82 7.895 7.660 1 T 5.660e+05 0.00e+00 a 0 0 0 0 83 7.782 7.871 1 T 7.924e+05 0.00e+00 a 0 0 0 0 84 7.871 7.781 1 T 8.235e+05 0.00e+00 a 0 0 0 0 85 4.083 8.119 1 T 3.937e+05 0.00e+00 a 0 0 0 0 86 7.660 7.740 1 T 9.366e+05 0.00e+00 a 0 0 0 0 87 7.740 7.660 1 T 7.150e+05 0.00e+00 a 0 0 0 0 88 8.148 3.952 1 T 3.695e+05 0.00e+00 a 0 0 0 0 89 7.782 4.050 1 T 4.859e+05 0.00e+00 a 0 0 0 0 90 0.900 8.695 1 T 2.202e+05 0.00e+00 a 0 0 0 0 91 8.566 3.954 1 T 9.910e+05 0.00e+00 a 0 0 0 0 92 7.871 4.141 1 T 2.487e+05 0.00e+00 a 0 0 0 0 93 8.533 3.935 1 T 5.345e+05 0.00e+00 a 0 0 0 0 94 7.902 4.072 1 T 4.911e+05 0.00e+00 a 0 0 0 0 95 4.073 8.523 1 T 5.891e+05 0.00e+00 a 0 0 0 0 96 8.523 3.873 1 T 3.844e+05 0.00e+00 a 0 0 0 0 97 1.554 4.071 1 T 9.045e+05 0.00e+00 a 0 0 0 0 98 1.531 3.932 1 T 1.212e+06 0.00e+00 a 0 0 0 0 99 0.900 4.100 1 T 3.817e+05 0.00e+00 a 0 0 0 0 100 8.694 0.900 1 T 3.930e+05 0.00e+00 a 0 0 0 0 102 1.927 8.148 1 T 1.274e+06 0.00e+00 a 0 0 0 0 103 1.415 8.148 1 T 2.812e+05 0.00e+00 a 0 0 0 0 104 1.671 8.148 1 T 4.767e+05 0.00e+00 a 0 0 0 0 105 8.147 1.927 1 T 6.942e+05 0.00e+00 a 0 0 0 0 106 8.148 1.671 1 T 2.435e+05 0.00e+00 a 0 0 0 0 107 3.952 1.927 1 T 6.587e+05 0.00e+00 a 0 0 0 0 108 3.952 1.671 1 T 3.171e+05 0.00e+00 a 0 0 0 0 109 3.952 1.415 1 T 3.742e+05 0.00e+00 a 0 0 0 0 110 1.928 1.671 1 T 2.031e+06 0.00e+00 a 0 0 0 0 111 1.927 1.415 1 T 6.370e+05 0.00e+00 a 0 0 0 0 112 1.671 1.415 1 T 1.547e+06 0.00e+00 a 0 0 0 0 113 1.415 1.671 1 T 1.398e+06 0.00e+00 a 0 0 0 0 114 1.415 1.927 1 T 4.540e+05 0.00e+00 a 0 0 0 0 115 1.671 1.927 1 T 1.825e+06 0.00e+00 a 0 0 0 0 116 1.415 3.952 1 T 3.434e+05 0.00e+00 a 0 0 0 0 117 1.671 3.952 1 T 2.721e+05 0.00e+00 a 0 0 0 0 118 1.927 3.952 1 T 8.529e+05 0.00e+00 a 0 0 0 0 119 3.952 3.037 1 T 2.474e+05 0.00e+00 a 0 0 0 0 122 4.050 1.866 1 T 9.497e+05 0.00e+00 a 0 0 0 0 123 1.944 7.782 1 T 1.023e+06 0.00e+00 a 0 0 0 0 124 1.866 7.782 1 T 9.353e+05 0.00e+00 a 0 0 0 0 125 1.723 7.782 1 T 2.324e+05 0.00e+00 a 0 0 0 0 126 1.495 7.782 1 T 3.895e+05 0.00e+00 a 0 0 0 0 127 1.944 4.050 1 T 1.668e+06 0.00e+00 a 0 0 0 0 128 1.723 4.050 1 T 2.861e+05 0.00e+00 a 0 0 0 0 129 1.867 4.050 1 T 6.840e+05 0.00e+00 a 0 0 0 0 130 1.495 4.050 1 T 7.274e+05 0.00e+00 a 0 0 0 0 131 1.495 1.945 1 T 1.062e+06 0.00e+00 a 0 0 0 0 132 1.496 1.867 1 T 1.306e+06 0.00e+00 a 0 0 0 0 133 1.495 1.723 1 T 4.567e+06 0.00e+00 a 0 0 0 0 134 1.724 1.944 1 T 1.746e+06 0.00e+00 a 0 0 0 0 135 1.724 1.867 1 T 2.927e+06 0.00e+00 a 0 0 0 0 136 1.944 1.866 1 T 5.366e+06 0.00e+00 a 0 0 0 0 137 1.866 1.944 1 T 5.382e+06 0.00e+00 a 0 0 0 0 138 1.866 1.723 1 T 3.981e+06 0.00e+00 a 0 0 0 0 139 1.944 1.724 1 T 2.402e+06 0.00e+00 a 0 0 0 0 140 1.724 1.496 1 T 4.092e+06 0.00e+00 a 0 0 0 0 141 1.866 1.495 1 T 1.435e+06 0.00e+00 a 0 0 0 0 142 1.945 1.495 1 T 1.175e+06 0.00e+00 a 0 0 0 0 143 4.051 1.495 1 T 8.311e+05 0.00e+00 a 0 0 0 0 144 4.050 3.011 1 T 2.169e+05 0.00e+00 a 0 0 0 0 145 1.944 3.011 1 T 4.982e+05 0.00e+00 a 0 0 0 0 146 1.866 3.011 1 T 7.026e+05 0.00e+00 a 0 0 0 0 147 1.724 3.011 1 T 2.171e+06 0.00e+00 a 0 0 0 0 148 1.495 3.011 1 T 1.184e+06 0.00e+00 a 0 0 0 0 149 3.011 1.945 1 T 3.323e+05 0.00e+00 a 0 0 0 0 150 3.011 1.866 1 T 5.495e+05 0.00e+00 a 0 0 0 0 151 3.011 1.723 1 T 1.986e+06 0.00e+00 a 0 0 0 0 152 3.011 1.495 1 T 9.158e+05 0.00e+00 a 0 0 0 0 153 4.083 3.194 1 T 2.405e+05 0.00e+00 a 0 0 0 0 154 3.193 7.335 1 T 4.195e+05 0.00e+00 a 0 0 0 0 155 7.334 3.193 1 T 4.845e+05 0.00e+00 a 0 0 0 0 156 4.083 2.102 1 T 5.898e+05 0.00e+00 a 0 0 0 0 157 7.872 2.102 1 T 4.900e+05 0.00e+00 a 0 0 0 0 158 3.193 2.102 1 T 3.436e+05 0.00e+00 a 0 0 0 0 159 2.102 3.193 1 T 4.263e+05 0.00e+00 a 0 0 0 0 160 2.102 4.083 1 T 4.715e+05 0.00e+00 a 0 0 0 0 161 2.102 7.872 1 T 8.718e+05 0.00e+00 a 0 0 0 0 162 1.509 7.660 1 T 3.845e+05 0.00e+00 a 0 0 0 0 163 2.017 7.660 1 T 9.685e+05 0.00e+00 a 0 0 0 0 164 4.255 2.017 1 T 5.754e+05 0.00e+00 a 0 0 0 0 165 4.255 1.509 1 T 3.030e+05 0.00e+00 a 0 0 0 0 166 3.874 1.989 1 T 4.666e+05 0.00e+00 a 0 0 0 0 167 1.989 3.873 1 T 6.910e+05 0.00e+00 a 0 0 0 0 168 1.990 8.523 1 T 1.176e+06 0.00e+00 a 0 0 0 0 169 3.954 1.001 1 T 5.624e+05 0.00e+00 a 0 0 0 0 170 1.001 3.954 1 T 4.450e+05 0.00e+00 a 0 0 0 0 171 3.954 0.945 1 T 2.628e+05 0.00e+00 a 0 0 0 0 172 4.046 0.980 1 T 1.206e+06 0.00e+00 a 0 0 0 0 173 4.046 0.861 1 T 4.707e+05 0.00e+00 a 0 0 0 0 174 0.980 4.046 1 T 4.383e+05 0.00e+00 a 0 0 0 0 175 0.980 7.894 1 T 5.365e+05 0.00e+00 a 0 0 0 0 176 3.875 1.870 1 T 4.778e+05 0.00e+00 a 0 0 0 0 177 3.875 1.701 1 T 2.404e+05 0.00e+00 a 0 0 0 0 178 1.870 8.523 1 T 1.175e+06 0.00e+00 a 0 0 0 0 180 3.874 1.468 1 T 2.692e+05 0.00e+00 a 0 0 0 0 181 1.870 3.874 1 T 6.271e+05 0.00e+00 a 0 0 0 0 182 1.468 3.873 1 T 2.736e+05 0.00e+00 a 0 0 0 0 183 8.523 1.989 1 T 5.700e+05 0.00e+00 a 0 0 0 0 184 8.523 1.870 1 T 5.936e+05 0.00e+00 a 0 0 0 0 185 8.523 1.468 1 T 2.065e+05 0.00e+00 a 0 0 0 0 186 1.991 1.870 1 T 3.863e+06 0.00e+00 a 0 0 0 0 187 1.989 1.701 1 T 1.578e+06 0.00e+00 a 0 0 0 0 188 1.990 1.468 1 T 9.698e+05 0.00e+00 a 0 0 0 0 189 1.870 1.990 1 T 3.126e+06 0.00e+00 a 0 0 0 0 190 1.870 1.701 1 T 3.207e+06 0.00e+00 a 0 0 0 0 191 1.870 1.468 1 T 1.019e+06 0.00e+00 a 0 0 0 0 192 1.701 1.989 1 T 1.045e+06 0.00e+00 a 0 0 0 0 193 1.701 1.870 1 T 2.505e+06 0.00e+00 a 0 0 0 0 194 1.702 1.468 1 T 3.230e+06 0.00e+00 a 0 0 0 0 195 1.468 1.989 1 T 6.834e+05 0.00e+00 a 0 0 0 0 196 1.468 1.870 1 T 1.046e+06 0.00e+00 a 0 0 0 0 197 1.468 1.701 1 T 3.382e+06 0.00e+00 a 0 0 0 0 198 7.740 4.062 1 T 5.309e+05 0.00e+00 a 0 0 0 0 199 3.935 1.533 1 T 2.585e+06 0.00e+00 a 0 0 0 0 200 8.533 1.533 1 T 1.754e+06 0.00e+00 a 0 0 0 0 201 4.071 1.554 1 T 3.498e+06 0.00e+00 a 0 0 0 0 202 7.902 1.554 1 T 2.175e+06 0.00e+00 a 0 0 0 0 203 1.543 7.740 1 T 4.153e+05 0.00e+00 a 0 0 0 0 204 1.727 7.741 1 T 3.559e+05 0.00e+00 a 0 0 0 0 205 7.741 1.944 1 T 1.091e+06 0.00e+00 a 0 0 0 0 206 7.740 1.727 1 T 3.007e+05 0.00e+00 a 0 0 0 0 207 7.740 1.543 1 T 3.647e+05 0.00e+00 a 0 0 0 0 208 4.062 1.944 1 T 2.229e+06 0.00e+00 a 0 0 0 0 209 4.062 1.727 1 T 8.226e+05 0.00e+00 a 0 0 0 0 210 1.944 4.062 1 T 1.350e+06 0.00e+00 a 0 0 0 0 211 1.727 4.062 1 T 3.975e+05 0.00e+00 a 0 0 0 0 212 1.543 1.944 1 T 1.407e+06 0.00e+00 a 0 0 0 0 213 1.544 1.727 1 T 3.616e+06 0.00e+00 a 0 0 0 0 214 1.727 1.944 1 T 1.746e+06 0.00e+00 a 0 0 0 0 215 1.944 1.727 1 T 2.305e+06 0.00e+00 a 0 0 0 0 216 1.727 1.543 1 T 3.327e+06 0.00e+00 a 0 0 0 0 217 1.944 1.544 1 T 1.566e+06 0.00e+00 a 0 0 0 0 218 7.660 2.017 1 T 6.327e+05 0.00e+00 a 0 0 0 0 219 7.660 1.509 1 T 2.735e+05 0.00e+00 a 0 0 0 0 221 4.254 1.729 1 T 3.793e+05 0.00e+00 a 0 0 0 0 222 3.001 1.729 1 T 1.943e+06 0.00e+00 a 0 0 0 0 223 3.000 1.509 1 T 9.682e+05 0.00e+00 a 0 0 0 0 224 1.510 3.001 1 T 1.173e+06 0.00e+00 a 0 0 0 0 225 1.728 3.000 1 T 2.291e+06 0.00e+00 a 0 0 0 0 226 2.016 1.509 1 T 1.120e+06 0.00e+00 a 0 0 0 0 227 2.016 1.729 1 T 1.181e+06 0.00e+00 a 0 0 0 0 228 1.728 2.017 1 T 5.786e+05 0.00e+00 a 0 0 0 0 229 1.728 1.509 1 T 3.503e+06 0.00e+00 a 0 0 0 0 230 1.509 2.016 1 T 8.432e+05 0.00e+00 a 0 0 0 0 231 1.509 1.729 1 T 4.206e+06 0.00e+00 a 0 0 0 0 232 4.141 0.935 1 T 6.657e+05 0.00e+00 a 0 0 0 0 233 7.871 1.829 1 T 1.041e+06 0.00e+00 a 0 0 0 0 234 7.872 0.935 1 T 3.645e+05 0.00e+00 a 0 0 0 0 235 4.142 0.999 1 T 1.402e+06 0.00e+00 a 0 0 0 0 236 4.140 1.829 1 T 9.893e+05 0.00e+00 a 0 0 0 0 237 1.829 0.935 1 T 2.015e+06 0.00e+00 a 0 0 0 0 238 1.829 0.999 1 T 2.002e+06 0.00e+00 a 0 0 0 0 239 0.998 1.829 1 T 1.324e+06 0.00e+00 a 0 0 0 0 240 0.935 1.829 1 T 1.518e+06 0.00e+00 a 0 0 0 0 241 0.935 0.999 1 T 1.472e+07 0.00e+00 a 0 0 0 0 242 0.999 0.935 1 T 1.341e+07 0.00e+00 a 0 0 0 0 243 0.999 4.141 1 T 3.402e+05 0.00e+00 a 0 0 0 0 244 1.829 4.141 1 T 3.204e+05 0.00e+00 a 0 0 0 0 246 1.014 0.900 1 T 5.639e+06 0.00e+00 a 0 0 0 0 247 0.900 1.014 1 T 8.931e+06 0.00e+00 a 0 0 0 0 248 1.014 4.100 1 T 2.190e+05 0.00e+00 a 0 0 0 0 249 1.015 8.694 1 T 3.109e+05 0.00e+00 a 0 0 0 0 250 0.861 1.967 1 T 7.239e+05 0.00e+00 a 0 0 0 0 251 0.980 1.967 1 T 1.711e+06 0.00e+00 a 0 0 0 0 252 1.827 8.695 1 T 8.019e+05 0.00e+00 a 0 0 0 0 253 4.100 1.827 1 T 1.007e+06 0.00e+00 a 0 0 0 0 254 1.827 0.900 1 T 2.085e+06 0.00e+00 a 0 0 0 0 255 1.827 1.015 1 T 1.983e+06 0.00e+00 a 0 0 0 0 256 0.900 1.827 1 T 1.548e+06 0.00e+00 a 0 0 0 0 257 1.015 1.827 1 T 1.286e+06 0.00e+00 a 0 0 0 0 258 1.687 3.193 1 T 3.727e+05 0.00e+00 a 0 0 0 0 259 3.191 1.687 1 T 3.584e+05 0.00e+00 a 0 0 0 0 260 1.687 7.872 1 T 5.422e+05 0.00e+00 a 0 0 0 0 262 8.695 1.827 1 T 3.327e+05 0.00e+00 a 0 0 0 0 263 8.147 1.827 1 T 3.895e+05 0.00e+00 a 0 0 0 0 264 7.782 1.944 1 T 9.352e+05 0.00e+00 a 0 0 0 0 265 7.782 1.927 1 T 7.851e+05 0.00e+00 a 0 0 0 0 266 7.782 1.866 1 T 6.342e+05 0.00e+00 a 0 0 0 0 267 7.782 1.723 1 T 3.087e+05 0.00e+00 a 0 0 0 0 268 7.782 1.496 1 T 3.542e+05 0.00e+00 a 0 0 0 0 269 0.998 7.872 1 T 3.500e+05 0.00e+00 a 0 0 0 0 270 0.935 7.871 1 T 2.682e+05 0.00e+00 a 0 0 0 0 271 1.829 7.871 1 T 1.331e+06 0.00e+00 a 0 0 0 0 272 7.871 1.944 1 T 9.266e+05 0.00e+00 a 0 0 0 0 273 7.871 1.866 1 T 5.998e+05 0.00e+00 a 0 0 0 0 274 7.903 3.935 1 T 2.089e+05 0.00e+00 a 0 0 0 0 275 8.523 4.073 1 T 1.739e+05 0.00e+00 a 0 0 0 0 276 7.872 4.083 1 T 5.093e+05 0.00e+00 a 0 0 0 0 277 7.894 4.046 1 T 6.219e+05 0.00e+00 a 0 0 0 0 278 8.533 1.829 1 T 7.161e+05 0.00e+00 a 0 0 0 0 279 7.902 1.533 1 T 1.707e+06 0.00e+00 a 0 0 0 0 280 8.120 2.102 1 T 2.282e+05 0.00e+00 a 0 0 0 0 281 7.660 1.944 1 T 4.775e+05 0.00e+00 a 0 0 0 0 282 7.895 0.980 1 T 5.339e+05 0.00e+00 a 0 0 0 0 283 7.895 1.967 1 T 7.424e+05 0.00e+00 a 0 0 0 0 284 7.895 2.016 1 T 4.967e+05 0.00e+00 a 0 0 0 0 285 6.919 7.741 1 T 3.319e+06 0.00e+00 a 0 0 0 0 286 7.741 6.919 1 T 3.525e+06 0.00e+00 a 0 0 0 0 287 6.954 7.407 1 T 2.077e+06 0.00e+00 a 0 0 0 0 288 7.407 6.955 1 T 2.660e+06 0.00e+00 a 0 0 0 0 289 7.894 7.407 1 T 2.871e+05 0.00e+00 a 0 0 0 0 290 7.407 7.894 1 T 3.440e+05 0.00e+00 a 0 0 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 . 'not observed' 15.00 ppm . . . 4.771 . . 31047 1 2 . . H 1 H . 'not observed' 15.00 ppm . . . 4.771 . . 31047 1 stop_ save_