data_31045 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31045 _Entry.Title ; Solution NMR structure of a computationally designed mastoparan-like peptide, mastoparan-R1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-10-05 _Entry.Accession_date 2022-10-05 _Entry.Last_release_date 2022-10-07 _Entry.Original_release_date 2022-10-07 _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. . . 31045 2 K. Oshiro K. G.N. . . 31045 3 M. Macedo M. L.R. . . 31045 4 M. Cardoso M. H. . . 31045 5 O. Franco O. L. . . 31045 6 L. Liao L. M. . . 31045 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMPs . 31045 'ANTIMICROBIAL PROTEIN' . 31045 'Antimicrobial Peptide' . 31045 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31045 spectral_peak_list 1 31045 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 59 31045 '1H chemical shifts' 141 31045 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 . 31045 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8EP5 'BMRB Entry Tracking System' 31045 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31045 _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 ; Solution NMR structure of a computationally designed mastoparan-like peptide, mastoparan-R1. ; _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. . . 31045 1 2 K. Oshiro K. G.N. . . 31045 1 3 M. Macedo M. L.R. . . 31045 1 4 M. Cardoso M. H. . . 31045 1 5 O. Franco O. L. . . 31045 1 6 L. Liao L. M. . . 31045 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31045 _Assembly.ID 1 _Assembly.Name 'Mastoparan-R1 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 . . . . . . 31045 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31045 _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 ; KILKRLAAKIKKILX ; _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 1640.218 _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 . LYS . 31045 1 2 . ILE . 31045 1 3 . LEU . 31045 1 4 . LYS . 31045 1 5 . ARG . 31045 1 6 . LEU . 31045 1 7 . ALA . 31045 1 8 . ALA . 31045 1 9 . LYS . 31045 1 10 . ILE . 31045 1 11 . LYS . 31045 1 12 . LYS . 31045 1 13 . ILE . 31045 1 14 . LEU . 31045 1 15 . NH2 . 31045 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 . LYS 1 1 31045 1 . ILE 2 2 31045 1 . LEU 3 3 31045 1 . LYS 4 4 31045 1 . ARG 5 5 31045 1 . LEU 6 6 31045 1 . ALA 7 7 31045 1 . ALA 8 8 31045 1 . LYS 9 9 31045 1 . ILE 10 10 31045 1 . LYS 11 11 31045 1 . LYS 12 12 31045 1 . ILE 13 13 31045 1 . LEU 14 14 31045 1 . NH2 15 15 31045 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 31045 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 7452 organism . 'Vespula lewisii' 'Vespula lewisii' . . Eukaryota Metazoa Vespula lewisii . . . . . . . . . . . . . 31045 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 31045 _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' . . . . . . . . . . . . . . . . 31045 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 31045 _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 31045 NH2 N SMILES ACDLabs 10.04 31045 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31045 NH2 [NH2] SMILES CACTVS 3.341 31045 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31045 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31045 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31045 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 31045 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 . 31045 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31045 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31045 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 . 31045 NH2 2 . SING N HN2 N N 2 . 31045 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31045 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM Mastoparan-R1, 75 mM [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-R1 'natural abundance' . . 1 $entity_1 . . 1.5 . . mM . . . . 31045 1 2 SDS-d25 '[U-98% 2H]' . . . . . . 75 . . mM . . . . 31045 1 3 DSS-d6 '[U-98% 2H]' . . . . . . 0.05 . . % . . . . 31045 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 31045 _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 4.0 . pH 31045 1 pressure 1 . atm 31045 1 temperature 298 . K 31045 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31045 _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 . . 31045 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31045 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31045 _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" . . 31045 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31045 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31045 _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' . . 31045 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31045 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31045 _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 . . 31045 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 31045 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 31045 _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' . . 31045 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31045 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 31045 _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 31045 _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 . . . 31045 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 31045 _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 . . . . . . . . . . . . . . . . . 31045 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31045 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31045 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 31045 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.25144953 . . . . . 31045 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . 31045 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 31045 _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' . . . 31045 1 2 '2D 1H-1H NOESY' . . . 31045 1 3 '2D 1H-13C HSQC' . . . 31045 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 LYS HA H 1 4.212 0.001 . 1 . . 38 . B 1 LYS HA . 31045 1 2 . 1 . 1 1 1 LYS HB2 H 1 1.971 0.0 . 2 . . 137 . B 1 LYS HB2 . 31045 1 3 . 1 . 1 1 1 LYS HB3 H 1 2.317 0.001 . 2 . . 126 . B 1 LYS HB3 . 31045 1 4 . 1 . 1 1 1 LYS HG2 H 1 1.614 0.0 . 2 . . 129 . B 1 LYS HG2 . 31045 1 5 . 1 . 1 1 1 LYS HG3 H 1 1.614 0.0 . 2 . . 128 . B 1 LYS HG3 . 31045 1 6 . 1 . 1 1 1 LYS HD2 H 1 1.835 0.001 . 2 . . 132 . B 1 LYS HD2 . 31045 1 7 . 1 . 1 1 1 LYS HD3 H 1 1.835 0.001 . 2 . . 131 . B 1 LYS HD3 . 31045 1 8 . 1 . 1 1 1 LYS HE2 H 1 3.087 0.001 . 1 . . 135 . B 1 LYS HE2 . 31045 1 9 . 1 . 1 1 1 LYS HE3 H 1 3.087 0.001 . 1 . . 134 . B 1 LYS HE3 . 31045 1 10 . 1 . 1 1 1 LYS HZ1 H 1 7.451 0.002 . 1 . . 136 . B 1 LYS HZ1 . 31045 1 11 . 1 . 1 1 1 LYS HZ2 H 1 7.451 0.002 . 1 . . 136 . B 1 LYS HZ2 . 31045 1 12 . 1 . 1 1 1 LYS HZ3 H 1 7.451 0.002 . 1 . . 136 . B 1 LYS HZ3 . 31045 1 13 . 1 . 1 1 1 LYS CA C 13 56.124 . . 1 . . 39 . B 1 LYS CA . 31045 1 14 . 1 . 1 1 1 LYS CB C 13 32.411 0.0 . 1 . . 125 . B 1 LYS CB . 31045 1 15 . 1 . 1 1 1 LYS CG C 13 24.767 . . 1 . . 127 . B 1 LYS CG . 31045 1 16 . 1 . 1 1 1 LYS CD C 13 28.804 . . 1 . . 130 . B 1 LYS CD . 31045 1 17 . 1 . 1 1 1 LYS CE C 13 42.027 . . 1 . . 133 . B 1 LYS CE . 31045 1 18 . 1 . 1 2 2 ILE H H 1 8.631 0.0 . 1 . . 13 . B 2 ILE H . 31045 1 19 . 1 . 1 2 2 ILE HA H 1 4.030 0.0 . 1 . . 14 . B 2 ILE HA . 31045 1 20 . 1 . 1 2 2 ILE HB H 1 2.037 0.0 . 1 . . 63 . B 2 ILE HB . 31045 1 21 . 1 . 1 2 2 ILE HG12 H 1 1.300 0.0 . 2 . . 155 . B 2 ILE HG12 . 31045 1 22 . 1 . 1 2 2 ILE HG13 H 1 1.577 0.001 . 2 . . 154 . B 2 ILE HG13 . 31045 1 23 . 1 . 1 2 2 ILE HG21 H 1 0.964 0.0 . 1 . . 64 . B 2 ILE HG21 . 31045 1 24 . 1 . 1 2 2 ILE HG22 H 1 0.964 0.0 . 1 . . 64 . B 2 ILE HG22 . 31045 1 25 . 1 . 1 2 2 ILE HG23 H 1 0.964 0.0 . 1 . . 64 . B 2 ILE HG23 . 31045 1 26 . 1 . 1 2 2 ILE HD11 H 1 0.955 . . 1 . . 72 . B 2 ILE HD11 . 31045 1 27 . 1 . 1 2 2 ILE HD12 H 1 0.955 . . 1 . . 72 . B 2 ILE HD12 . 31045 1 28 . 1 . 1 2 2 ILE HD13 H 1 0.955 . . 1 . . 72 . B 2 ILE HD13 . 31045 1 29 . 1 . 1 2 2 ILE CA C 13 63.748 . . 1 . . 17 . B 2 ILE CA . 31045 1 30 . 1 . 1 2 2 ILE CB C 13 38.534 . . 1 . . 62 . B 2 ILE CB . 31045 1 31 . 1 . 1 2 2 ILE CG1 C 13 28.577 . . 1 . . 153 . B 2 ILE CG1 . 31045 1 32 . 1 . 1 2 2 ILE CG2 C 13 17.800 . . 1 . . 58 . B 2 ILE CG2 . 31045 1 33 . 1 . 1 2 2 ILE CD1 C 13 13.869 . . 1 . . 71 . B 2 ILE CD1 . 31045 1 34 . 1 . 1 3 3 LEU H H 1 8.220 0.0 . 1 . . 49 . B 3 LEU H . 31045 1 35 . 1 . 1 3 3 LEU HA H 1 4.062 0.0 . 1 . . 50 . B 3 LEU HA . 31045 1 36 . 1 . 1 3 3 LEU HB2 H 1 1.964 0.001 . 1 . . 165 . B 3 LEU HB2 . 31045 1 37 . 1 . 1 3 3 LEU HB3 H 1 1.964 0.001 . 1 . . 164 . B 3 LEU HB3 . 31045 1 38 . 1 . 1 3 3 LEU HD11 H 1 0.872 0.0 . 2 . . 161 . B 3 LEU HD11 . 31045 1 39 . 1 . 1 3 3 LEU HD12 H 1 0.872 0.0 . 2 . . 161 . B 3 LEU HD12 . 31045 1 40 . 1 . 1 3 3 LEU HD13 H 1 0.872 0.0 . 2 . . 161 . B 3 LEU HD13 . 31045 1 41 . 1 . 1 3 3 LEU HD21 H 1 0.890 0.0 . 2 . . 162 . B 3 LEU HD21 . 31045 1 42 . 1 . 1 3 3 LEU HD22 H 1 0.890 0.0 . 2 . . 162 . B 3 LEU HD22 . 31045 1 43 . 1 . 1 3 3 LEU HD23 H 1 0.890 0.0 . 2 . . 162 . B 3 LEU HD23 . 31045 1 44 . 1 . 1 3 3 LEU CA C 13 57.638 . . 1 . . 51 . B 3 LEU CA . 31045 1 45 . 1 . 1 3 3 LEU CB C 13 40.619 . . 1 . . 163 . B 3 LEU CB . 31045 1 46 . 1 . 1 3 3 LEU CD1 C 13 23.172 . . 2 . . 159 . B 3 LEU CD1 . 31045 1 47 . 1 . 1 3 3 LEU CD2 C 13 23.431 . . 2 . . 160 . B 3 LEU CD2 . 31045 1 48 . 1 . 1 4 4 LYS H H 1 7.556 0.001 . 1 . . 15 . B 4 LYS H . 31045 1 49 . 1 . 1 4 4 LYS HA H 1 3.984 0.0 . 1 . . 16 . B 4 LYS HA . 31045 1 50 . 1 . 1 4 4 LYS HB2 H 1 1.882 0.0 . 2 . . 107 . B 4 LYS HB2 . 31045 1 51 . 1 . 1 4 4 LYS HB3 H 1 1.882 0.0 . 2 . . 106 . B 4 LYS HB3 . 31045 1 52 . 1 . 1 4 4 LYS HG2 H 1 1.458 0.0 . 2 . . 114 . B 4 LYS HG2 . 31045 1 53 . 1 . 1 4 4 LYS HG3 H 1 1.458 0.0 . 2 . . 113 . B 4 LYS HG3 . 31045 1 54 . 1 . 1 4 4 LYS HD2 H 1 1.701 0.0 . 2 . . 111 . B 4 LYS HD2 . 31045 1 55 . 1 . 1 4 4 LYS HD3 H 1 1.701 0.0 . 2 . . 110 . B 4 LYS HD3 . 31045 1 56 . 1 . 1 4 4 LYS HE2 H 1 2.996 0.0 . 1 . . 105 . B 4 LYS HE2 . 31045 1 57 . 1 . 1 4 4 LYS HE3 H 1 2.996 0.0 . 1 . . 104 . B 4 LYS HE3 . 31045 1 58 . 1 . 1 4 4 LYS HZ1 H 1 7.439 0.0 . 1 . . 138 . B 4 LYS HZ1 . 31045 1 59 . 1 . 1 4 4 LYS HZ2 H 1 7.439 0.0 . 1 . . 138 . B 4 LYS HZ2 . 31045 1 60 . 1 . 1 4 4 LYS HZ3 H 1 7.439 0.0 . 1 . . 138 . B 4 LYS HZ3 . 31045 1 61 . 1 . 1 4 4 LYS CA C 13 59.383 . . 1 . . 19 . B 4 LYS CA . 31045 1 62 . 1 . 1 4 4 LYS CB C 13 32.142 . . 1 . . 108 . B 4 LYS CB . 31045 1 63 . 1 . 1 4 4 LYS CG C 13 25.504 . . 1 . . 112 . B 4 LYS CG . 31045 1 64 . 1 . 1 4 4 LYS CD C 13 29.072 . . 1 . . 109 . B 4 LYS CD . 31045 1 65 . 1 . 1 4 4 LYS CE C 13 42.110 . . 1 . . 103 . B 4 LYS CE . 31045 1 66 . 1 . 1 5 5 ARG H H 1 7.730 0.0 . 1 . . 1 . B 5 ARG H . 31045 1 67 . 1 . 1 5 5 ARG HA H 1 4.103 0.002 . 1 . . 2 . B 5 ARG HA . 31045 1 68 . 1 . 1 5 5 ARG HB2 H 1 1.973 0.0 . 2 . . 5 . B 5 ARG HB2 . 31045 1 69 . 1 . 1 5 5 ARG HB3 H 1 1.973 0.0 . 2 . . 4 . B 5 ARG HB3 . 31045 1 70 . 1 . 1 5 5 ARG HG2 H 1 1.618 0.0 . 2 . . 11 . B 5 ARG HG2 . 31045 1 71 . 1 . 1 5 5 ARG HG3 H 1 1.618 0.0 . 2 . . 10 . B 5 ARG HG3 . 31045 1 72 . 1 . 1 5 5 ARG HD2 H 1 3.191 0.0 . 2 . . 8 . B 5 ARG HD2 . 31045 1 73 . 1 . 1 5 5 ARG HD3 H 1 3.191 0.0 . 2 . . 7 . B 5 ARG HD3 . 31045 1 74 . 1 . 1 5 5 ARG HE H 1 7.075 0.0 . 1 . . 115 . B 5 ARG HE . 31045 1 75 . 1 . 1 5 5 ARG CA C 13 58.976 . . 1 . . 3 . B 5 ARG CA . 31045 1 76 . 1 . 1 5 5 ARG CB C 13 30.231 . . 1 . . 6 . B 5 ARG CB . 31045 1 77 . 1 . 1 5 5 ARG CG C 13 27.405 . . 1 . . 12 . B 5 ARG CG . 31045 1 78 . 1 . 1 5 5 ARG CD C 13 43.759 . . 1 . . 9 . B 5 ARG CD . 31045 1 79 . 1 . 1 6 6 LEU H H 1 8.198 0.0 . 1 . . 20 . B 6 LEU H . 31045 1 80 . 1 . 1 6 6 LEU HA H 1 4.047 0.0 . 1 . . 21 . B 6 LEU HA . 31045 1 81 . 1 . 1 6 6 LEU HB2 H 1 1.698 0.0 . 2 . . 84 . B 6 LEU HB2 . 31045 1 82 . 1 . 1 6 6 LEU HB3 H 1 1.770 0.001 . 2 . . 83 . B 6 LEU HB3 . 31045 1 83 . 1 . 1 6 6 LEU HG H 1 1.819 0.0 . 1 . . 82 . B 6 LEU HG . 31045 1 84 . 1 . 1 6 6 LEU HD11 H 1 0.868 0.0 . 2 . . 89 . B 6 LEU HD11 . 31045 1 85 . 1 . 1 6 6 LEU HD12 H 1 0.868 0.0 . 2 . . 89 . B 6 LEU HD12 . 31045 1 86 . 1 . 1 6 6 LEU HD13 H 1 0.868 0.0 . 2 . . 89 . B 6 LEU HD13 . 31045 1 87 . 1 . 1 6 6 LEU HD21 H 1 0.911 0.0 . 2 . . 90 . B 6 LEU HD21 . 31045 1 88 . 1 . 1 6 6 LEU HD22 H 1 0.911 0.0 . 2 . . 90 . B 6 LEU HD22 . 31045 1 89 . 1 . 1 6 6 LEU HD23 H 1 0.911 0.0 . 2 . . 90 . B 6 LEU HD23 . 31045 1 90 . 1 . 1 6 6 LEU CA C 13 58.410 . . 1 . . 22 . B 6 LEU CA . 31045 1 91 . 1 . 1 6 6 LEU CB C 13 41.898 0.0 . 1 . . 85 . B 6 LEU CB . 31045 1 92 . 1 . 1 6 6 LEU CG C 13 26.939 . . 1 . . 86 . B 6 LEU CG . 31045 1 93 . 1 . 1 6 6 LEU CD1 C 13 24.426 . . 2 . . 87 . B 6 LEU CD1 . 31045 1 94 . 1 . 1 6 6 LEU CD2 C 13 24.533 . . 2 . . 88 . B 6 LEU CD2 . 31045 1 95 . 1 . 1 7 7 ALA H H 1 8.493 0.0 . 1 . . 23 . B 7 ALA H . 31045 1 96 . 1 . 1 7 7 ALA HA H 1 3.894 0.0 . 1 . . 24 . B 7 ALA HA . 31045 1 97 . 1 . 1 7 7 ALA HB1 H 1 1.511 0.0 . 1 . . 52 . B 7 ALA HB1 . 31045 1 98 . 1 . 1 7 7 ALA HB2 H 1 1.511 0.0 . 1 . . 52 . B 7 ALA HB2 . 31045 1 99 . 1 . 1 7 7 ALA HB3 H 1 1.511 0.0 . 1 . . 52 . B 7 ALA HB3 . 31045 1 100 . 1 . 1 7 7 ALA CA C 13 55.539 . . 1 . . 25 . B 7 ALA CA . 31045 1 101 . 1 . 1 7 7 ALA CB C 13 18.276 . . 1 . . 53 . B 7 ALA CB . 31045 1 102 . 1 . 1 8 8 ALA H H 1 7.738 0.0 . 1 . . 32 . B 8 ALA H . 31045 1 103 . 1 . 1 8 8 ALA HA H 1 4.038 0.0 . 1 . . 33 . B 8 ALA HA . 31045 1 104 . 1 . 1 8 8 ALA HB1 H 1 1.503 0.0 . 1 . . 54 . B 8 ALA HB1 . 31045 1 105 . 1 . 1 8 8 ALA HB2 H 1 1.503 0.0 . 1 . . 54 . B 8 ALA HB2 . 31045 1 106 . 1 . 1 8 8 ALA HB3 H 1 1.503 0.0 . 1 . . 54 . B 8 ALA HB3 . 31045 1 107 . 1 . 1 8 8 ALA CA C 13 54.709 . . 1 . . 34 . B 8 ALA CA . 31045 1 108 . 1 . 1 8 8 ALA CB C 13 18.257 . . 1 . . 55 . B 8 ALA CB . 31045 1 109 . 1 . 1 9 9 LYS H H 1 7.548 0.001 . 1 . . 40 . B 9 LYS H . 31045 1 110 . 1 . 1 9 9 LYS HA H 1 4.140 0.0 . 1 . . 41 . B 9 LYS HA . 31045 1 111 . 1 . 1 9 9 LYS HB2 H 1 2.065 0.0 . 2 . . 142 . B 9 LYS HB2 . 31045 1 112 . 1 . 1 9 9 LYS HB3 H 1 2.065 0.0 . 2 . . 141 . B 9 LYS HB3 . 31045 1 113 . 1 . 1 9 9 LYS HG2 H 1 1.537 0.0 . 2 . . 145 . B 9 LYS HG2 . 31045 1 114 . 1 . 1 9 9 LYS HG3 H 1 1.537 0.0 . 2 . . 144 . B 9 LYS HG3 . 31045 1 115 . 1 . 1 9 9 LYS HE2 H 1 2.967 0.001 . 2 . . 148 . B 9 LYS HE2 . 31045 1 116 . 1 . 1 9 9 LYS HE3 H 1 2.967 0.001 . 2 . . 147 . B 9 LYS HE3 . 31045 1 117 . 1 . 1 9 9 LYS HZ1 H 1 7.488 0.0 . 1 . . 149 . B 9 LYS HZ1 . 31045 1 118 . 1 . 1 9 9 LYS HZ2 H 1 7.488 0.0 . 1 . . 149 . B 9 LYS HZ2 . 31045 1 119 . 1 . 1 9 9 LYS HZ3 H 1 7.488 0.0 . 1 . . 149 . B 9 LYS HZ3 . 31045 1 120 . 1 . 1 9 9 LYS CA C 13 58.181 . . 1 . . 45 . B 9 LYS CA . 31045 1 121 . 1 . 1 9 9 LYS CB C 13 32.246 . . 1 . . 140 . B 9 LYS CB . 31045 1 122 . 1 . 1 9 9 LYS CG C 13 24.733 . . 1 . . 143 . B 9 LYS CG . 31045 1 123 . 1 . 1 9 9 LYS CE C 13 42.137 . . 1 . . 146 . B 9 LYS CE . 31045 1 124 . 1 . 1 10 10 ILE H H 1 8.125 0.0 . 1 . . 29 . B 10 ILE H . 31045 1 125 . 1 . 1 10 10 ILE HA H 1 3.692 0.0 . 1 . . 30 . B 10 ILE HA . 31045 1 126 . 1 . 1 10 10 ILE HB H 1 1.947 0.0 . 1 . . 57 . B 10 ILE HB . 31045 1 127 . 1 . 1 10 10 ILE HG12 H 1 1.140 0.0 . 2 . . 158 . B 10 ILE HG12 . 31045 1 128 . 1 . 1 10 10 ILE HG13 H 1 1.140 0.0 . 2 . . 157 . B 10 ILE HG13 . 31045 1 129 . 1 . 1 10 10 ILE HG21 H 1 0.902 0.0 . 1 . . 59 . B 10 ILE HG21 . 31045 1 130 . 1 . 1 10 10 ILE HG22 H 1 0.902 0.0 . 1 . . 59 . B 10 ILE HG22 . 31045 1 131 . 1 . 1 10 10 ILE HG23 H 1 0.902 0.0 . 1 . . 59 . B 10 ILE HG23 . 31045 1 132 . 1 . 1 10 10 ILE HD11 H 1 0.804 0.0 . 1 . . 61 . B 10 ILE HD11 . 31045 1 133 . 1 . 1 10 10 ILE HD12 H 1 0.804 0.0 . 1 . . 61 . B 10 ILE HD12 . 31045 1 134 . 1 . 1 10 10 ILE HD13 H 1 0.804 0.0 . 1 . . 61 . B 10 ILE HD13 . 31045 1 135 . 1 . 1 10 10 ILE CA C 13 64.414 . . 1 . . 31 . B 10 ILE CA . 31045 1 136 . 1 . 1 10 10 ILE CB C 13 37.538 . . 1 . . 56 . B 10 ILE CB . 31045 1 137 . 1 . 1 10 10 ILE CG2 C 13 17.771 . . 1 . . 156 . B 10 ILE CG2 . 31045 1 138 . 1 . 1 10 10 ILE CD1 C 13 13.035 . . 1 . . 60 . B 10 ILE CD1 . 31045 1 139 . 1 . 1 11 11 LYS H H 1 8.156 0.0 . 1 . . 26 . B 11 LYS H . 31045 1 140 . 1 . 1 11 11 LYS HA H 1 3.896 0.001 . 1 . . 27 . B 11 LYS HA . 31045 1 141 . 1 . 1 11 11 LYS HB2 H 1 1.846 0.0 . 2 . . 101 . B 11 LYS HB2 . 31045 1 142 . 1 . 1 11 11 LYS HB3 H 1 1.926 0.0 . 2 . . 92 . B 11 LYS HB3 . 31045 1 143 . 1 . 1 11 11 LYS HG2 H 1 1.440 0.001 . 2 . . 97 . B 11 LYS HG2 . 31045 1 144 . 1 . 1 11 11 LYS HG3 H 1 1.440 0.001 . 2 . . 96 . B 11 LYS HG3 . 31045 1 145 . 1 . 1 11 11 LYS HD2 H 1 1.697 0.0 . 1 . . 100 . B 11 LYS HD2 . 31045 1 146 . 1 . 1 11 11 LYS HD3 H 1 1.697 0.0 . 1 . . 99 . B 11 LYS HD3 . 31045 1 147 . 1 . 1 11 11 LYS HE2 H 1 2.952 0.0 . 2 . . 95 . B 11 LYS HE2 . 31045 1 148 . 1 . 1 11 11 LYS HE3 H 1 2.952 0.0 . 2 . . 94 . B 11 LYS HE3 . 31045 1 149 . 1 . 1 11 11 LYS HZ1 H 1 7.439 0.0 . 1 . . 139 . B 11 LYS HZ1 . 31045 1 150 . 1 . 1 11 11 LYS HZ2 H 1 7.439 0.0 . 1 . . 139 . B 11 LYS HZ2 . 31045 1 151 . 1 . 1 11 11 LYS HZ3 H 1 7.439 0.0 . 1 . . 139 . B 11 LYS HZ3 . 31045 1 152 . 1 . 1 11 11 LYS CA C 13 59.190 . . 1 . . 28 . B 11 LYS CA . 31045 1 153 . 1 . 1 11 11 LYS CB C 13 32.244 0.0 . 1 . . 91 . B 11 LYS CB . 31045 1 154 . 1 . 1 11 11 LYS CG C 13 25.535 . . 1 . . 98 . B 11 LYS CG . 31045 1 155 . 1 . 1 11 11 LYS CD C 13 29.120 . . 1 . . 102 . B 11 LYS CD . 31045 1 156 . 1 . 1 11 11 LYS CE C 13 42.149 . . 1 . . 93 . B 11 LYS CE . 31045 1 157 . 1 . 1 12 12 LYS H H 1 7.327 0.0 . 1 . . 42 . B 12 LYS H . 31045 1 158 . 1 . 1 12 12 LYS HA H 1 4.140 0.0 . 1 . . 43 . B 12 LYS HA . 31045 1 159 . 1 . 1 12 12 LYS HB2 H 1 1.990 0.0 . 2 . . 118 . B 12 LYS HB2 . 31045 1 160 . 1 . 1 12 12 LYS HB3 H 1 1.990 0.0 . 2 . . 117 . B 12 LYS HB3 . 31045 1 161 . 1 . 1 12 12 LYS HG2 H 1 1.504 0.0 . 2 . . 124 . B 12 LYS HG2 . 31045 1 162 . 1 . 1 12 12 LYS HG3 H 1 1.626 0.0 . 2 . . 123 . B 12 LYS HG3 . 31045 1 163 . 1 . 1 12 12 LYS HD2 H 1 1.712 0.0 . 2 . . 121 . B 12 LYS HD2 . 31045 1 164 . 1 . 1 12 12 LYS HD3 H 1 1.712 0.0 . 2 . . 120 . B 12 LYS HD3 . 31045 1 165 . 1 . 1 12 12 LYS CA C 13 58.024 . . 1 . . 44 . B 12 LYS CA . 31045 1 166 . 1 . 1 12 12 LYS CB C 13 32.467 . . 1 . . 116 . B 12 LYS CB . 31045 1 167 . 1 . 1 12 12 LYS CG C 13 24.816 . . 1 . . 122 . B 12 LYS CG . 31045 1 168 . 1 . 1 12 12 LYS CD C 13 29.110 . . 1 . . 119 . B 12 LYS CD . 31045 1 169 . 1 . 1 13 13 ILE H H 1 7.598 0.001 . 1 . . 35 . B 13 ILE H . 31045 1 170 . 1 . 1 13 13 ILE HA H 1 4.197 0.0 . 1 . . 36 . B 13 ILE HA . 31045 1 171 . 1 . 1 13 13 ILE HB H 1 2.018 0.0 . 1 . . 66 . B 13 ILE HB . 31045 1 172 . 1 . 1 13 13 ILE HG12 H 1 1.364 0.0 . 2 . . 152 . B 13 ILE HG12 . 31045 1 173 . 1 . 1 13 13 ILE HG13 H 1 1.364 0.0 . 2 . . 151 . B 13 ILE HG13 . 31045 1 174 . 1 . 1 13 13 ILE HG21 H 1 0.958 0.0 . 1 . . 67 . B 13 ILE HG21 . 31045 1 175 . 1 . 1 13 13 ILE HG22 H 1 0.958 0.0 . 1 . . 67 . B 13 ILE HG22 . 31045 1 176 . 1 . 1 13 13 ILE HG23 H 1 0.958 0.0 . 1 . . 67 . B 13 ILE HG23 . 31045 1 177 . 1 . 1 13 13 ILE HD11 H 1 0.870 0.0 . 1 . . 69 . B 13 ILE HD11 . 31045 1 178 . 1 . 1 13 13 ILE HD12 H 1 0.870 0.0 . 1 . . 69 . B 13 ILE HD12 . 31045 1 179 . 1 . 1 13 13 ILE HD13 H 1 0.870 0.0 . 1 . . 69 . B 13 ILE HD13 . 31045 1 180 . 1 . 1 13 13 ILE CA C 13 62.085 . . 1 . . 37 . B 13 ILE CA . 31045 1 181 . 1 . 1 13 13 ILE CB C 13 39.063 . . 1 . . 65 . B 13 ILE CB . 31045 1 182 . 1 . 1 13 13 ILE CG1 C 13 27.431 . . 1 . . 150 . B 13 ILE CG1 . 31045 1 183 . 1 . 1 13 13 ILE CG2 C 13 17.798 . . 1 . . 68 . B 13 ILE CG2 . 31045 1 184 . 1 . 1 13 13 ILE CD1 C 13 13.945 . . 1 . . 70 . B 13 ILE CD1 . 31045 1 185 . 1 . 1 14 14 LEU H H 1 7.582 0.0 . 1 . . 46 . B 14 LEU H . 31045 1 186 . 1 . 1 14 14 LEU HA H 1 4.364 0.0 . 1 . . 47 . B 14 LEU HA . 31045 1 187 . 1 . 1 14 14 LEU HB2 H 1 1.731 0.0 . 2 . . 76 . B 14 LEU HB2 . 31045 1 188 . 1 . 1 14 14 LEU HB3 H 1 1.634 0.0 . 2 . . 77 . B 14 LEU HB3 . 31045 1 189 . 1 . 1 14 14 LEU HG H 1 1.840 0.0 . 1 . . 74 . B 14 LEU HG . 31045 1 190 . 1 . 1 14 14 LEU HD11 H 1 0.978 0.001 . 2 . . 80 . B 14 LEU HD11 . 31045 1 191 . 1 . 1 14 14 LEU HD12 H 1 0.978 0.001 . 2 . . 80 . B 14 LEU HD12 . 31045 1 192 . 1 . 1 14 14 LEU HD13 H 1 0.978 0.001 . 2 . . 80 . B 14 LEU HD13 . 31045 1 193 . 1 . 1 14 14 LEU HD21 H 1 0.888 0.0 . 2 . . 81 . B 14 LEU HD21 . 31045 1 194 . 1 . 1 14 14 LEU HD22 H 1 0.888 0.0 . 2 . . 81 . B 14 LEU HD22 . 31045 1 195 . 1 . 1 14 14 LEU HD23 H 1 0.888 0.0 . 2 . . 81 . B 14 LEU HD23 . 31045 1 196 . 1 . 1 14 14 LEU CA C 13 53.869 . . 1 . . 48 . B 14 LEU CA . 31045 1 197 . 1 . 1 14 14 LEU CB C 13 41.995 . . 1 . . 75 . B 14 LEU CB . 31045 1 198 . 1 . 1 14 14 LEU CG C 13 26.797 . . 1 . . 73 . B 14 LEU CG . 31045 1 199 . 1 . 1 14 14 LEU CD1 C 13 25.436 . . 2 . . 79 . B 14 LEU CD1 . 31045 1 200 . 1 . 1 14 14 LEU CD2 C 13 25.691 . . 2 . . 78 . B 14 LEU CD2 . 31045 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 31045 _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 ; # Index 1Dim 2Dim Intensity Workbook 1 7.730 4.10 +3.09e+05 Bruker_500 2 4.103 7.73 +9.99e+04 Bruker_500 3 7.730 1.97 +5.63e+05 Bruker_500 4 4.111 1.97 +3.52e+05 Bruker_500 5 7.730 3.19 +4.35e+04 Bruker_500 6 3.191 4.10 +4.74e+04 Bruker_500 7 3.191 1.62 +1.65e+05 Bruker_500 8 7.730 1.62 +1.44e+05 Bruker_500 9 8.631 4.03 +1.80e+05 Bruker_500 10 7.556 3.98 +2.73e+05 Bruker_500 11 8.198 4.05 +6.48e+05 Bruker_500 12 8.493 3.89 +3.76e+05 Bruker_500 13 8.156 3.90 +4.59e+05 Bruker_500 14 8.125 3.69 +2.67e+05 Bruker_500 15 7.738 4.04 +3.72e+05 Bruker_500 16 7.598 4.20 +3.56e+05 Bruker_500 17 8.631 4.21 +3.08e+05 Bruker_500 18 7.548 4.14 +3.88e+05 Bruker_500 19 7.327 4.14 +6.25e+05 Bruker_500 20 7.582 4.36 +7.33e+04 Bruker_500 21 7.327 3.69 +7.44e+04 Bruker_500 22 7.327 3.90 +1.36e+05 Bruker_500 23 7.582 3.69 +6.52e+04 Bruker_500 24 7.598 3.69 +1.23e+05 Bruker_500 25 8.157 3.69 +1.96e+05 Bruker_500 26 8.125 3.89 +1.85e+05 Bruker_500 27 8.125 4.14 +1.37e+05 Bruker_500 28 8.493 3.98 +1.74e+05 Bruker_500 29 8.492 4.05 +2.53e+05 Bruker_500 30 8.157 4.14 +1.07e+05 Bruker_500 31 7.738 3.89 +5.77e+04 Bruker_500 32 7.582 3.90 +1.11e+05 Bruker_500 33 7.596 4.14 +2.55e+05 Bruker_500 35 8.125 4.05 +1.14e+05 Bruker_500 36 8.156 4.04 +2.10e+05 Bruker_500 37 7.730 3.98 +1.87e+05 Bruker_500 38 8.198 4.10 +1.34e+05 Bruker_500 39 8.220 4.06 +3.27e+05 Bruker_500 40 8.631 8.22 +1.02e+05 Bruker_500 41 8.220 8.63 +6.77e+04 Bruker_500 42 8.199 8.49 +2.98e+05 Bruker_500 43 8.493 8.20 +3.70e+05 Bruker_500 44 8.492 7.74 +2.90e+05 Bruker_500 45 7.738 8.49 +2.03e+05 Bruker_500 46 7.548 8.49 +5.01e+04 Bruker_500 47 8.493 7.55 +6.31e+04 Bruker_500 48 8.220 7.56 +1.58e+05 Bruker_500 49 7.559 8.22 +1.85e+05 Bruker_500 50 7.730 8.20 +3.66e+05 Bruker_500 52 8.198 7.73 +3.33e+05 Bruker_500 54 7.326 8.16 +2.93e+05 Bruker_500 55 8.156 7.33 +2.73e+05 Bruker_500 56 8.125 7.55 +3.66e+05 Bruker_500 57 7.547 8.12 +3.91e+05 Bruker_500 58 8.124 7.74 +5.91e+04 Bruker_500 59 7.738 8.12 +5.36e+04 Bruker_500 60 7.738 7.55 +4.07e+05 Bruker_500 61 7.548 7.74 +3.82e+05 Bruker_500 62 7.326 7.60 +3.80e+05 Bruker_500 63 7.598 7.33 +3.26e+05 Bruker_500 64 7.730 7.56 +4.25e+05 Bruker_500 65 7.556 7.73 +3.91e+05 Bruker_500 66 8.125 7.33 +5.91e+04 Bruker_500 67 7.327 8.12 +9.63e+04 Bruker_500 68 4.030 8.63 +6.12e+04 Bruker_500 69 4.062 8.22 +1.41e+05 Bruker_500 70 4.047 8.20 +2.23e+05 Bruker_500 71 3.894 8.49 +2.02e+05 Bruker_500 72 4.103 8.20 +6.78e+04 Bruker_500 73 3.692 8.12 +1.91e+05 Bruker_500 74 4.047 8.49 +7.28e+04 Bruker_500 75 3.896 8.16 +2.63e+05 Bruker_500 76 4.037 7.74 +1.49e+05 Bruker_500 77 3.894 7.74 +6.89e+04 Bruker_500 78 3.984 7.56 +1.30e+05 Bruker_500 79 4.140 7.55 +9.80e+04 Bruker_500 80 4.197 7.60 +5.93e+04 Bruker_500 81 3.896 7.58 +9.71e+04 Bruker_500 82 4.140 7.33 +1.12e+05 Bruker_500 83 4.212 8.63 +4.28e+04 Bruker_500 84 3.984 8.49 +6.83e+04 Bruker_500 85 3.692 8.16 +1.44e+05 Bruker_500 86 3.984 7.73 +6.55e+04 Bruker_500 87 4.139 7.60 +8.02e+04 Bruker_500 88 4.038 7.55 +1.28e+05 Bruker_500 89 3.692 7.60 +1.07e+05 Bruker_500 90 3.692 7.58 +9.20e+04 Bruker_500 91 3.896 7.33 +6.90e+04 Bruker_500 92 3.692 7.33 +4.79e+04 Bruker_500 93 8.493 1.51 +1.11e+06 Bruker_500 94 3.894 1.51 +6.47e+05 Bruker_500 95 1.511 3.89 +8.95e+05 Bruker_500 96 1.511 8.49 +9.24e+05 Bruker_500 97 7.738 1.50 +8.41e+05 Bruker_500 98 4.037 1.50 +5.73e+05 Bruker_500 99 1.503 7.74 +8.77e+05 Bruker_500 100 1.503 4.04 +1.55e+06 Bruker_500 101 1.973 7.73 +3.38e+05 Bruker_500 102 1.619 7.73 +1.14e+05 Bruker_500 103 1.973 4.10 +6.63e+05 Bruker_500 104 1.618 4.10 +2.33e+05 Bruker_500 105 1.973 3.19 +1.95e+05 Bruker_500 106 1.618 3.19 +1.27e+05 Bruker_500 107 1.973 1.62 +9.13e+05 Bruker_500 108 1.619 1.97 +8.82e+05 Bruker_500 109 3.191 1.97 +1.78e+05 Bruker_500 110 4.103 1.62 +9.25e+04 Bruker_500 111 1.947 8.12 +4.00e+05 Bruker_500 113 0.804 8.12 +2.28e+05 Bruker_500 114 8.124 1.95 +5.92e+05 Bruker_500 115 8.125 0.90 +2.53e+05 Bruker_500 116 8.125 0.80 +1.77e+05 Bruker_500 118 0.902 3.69 +6.68e+05 Bruker_500 119 1.947 3.69 +1.50e+05 Bruker_500 120 0.902 1.95 +1.10e+06 Bruker_500 121 0.804 1.95 +4.45e+05 Bruker_500 122 1.947 0.80 +2.43e+05 Bruker_500 123 1.947 0.90 +6.71e+05 Bruker_500 124 3.692 1.95 +1.54e+05 Bruker_500 125 3.692 0.90 +4.69e+05 Bruker_500 126 3.692 0.80 +1.63e+05 Bruker_500 127 2.037 8.63 +1.47e+05 Bruker_500 128 8.631 2.04 +2.45e+05 Bruker_500 130 7.598 2.02 +6.11e+05 Bruker_500 131 7.598 0.87 +2.86e+05 Bruker_500 133 4.197 0.96 +1.04e+05 Bruker_500 134 2.018 7.60 +4.46e+05 Bruker_500 136 0.870 7.60 +2.76e+05 Bruker_500 137 2.018 4.20 +5.38e+05 Bruker_500 138 0.958 4.20 +7.87e+05 Bruker_500 139 0.870 4.20 +1.90e+05 Bruker_500 140 0.958 2.02 +2.18e+06 Bruker_500 142 2.018 0.87 +3.47e+05 Bruker_500 143 2.018 0.96 +1.31e+06 Bruker_500 144 4.197 2.02 +1.59e+05 Bruker_500 146 2.037 4.03 +3.75e+05 Bruker_500 147 0.964 4.03 +8.28e+05 Bruker_500 148 0.964 2.04 +2.08e+06 Bruker_500 149 4.030 2.04 +2.32e+05 Bruker_500 150 4.030 0.96 +2.93e+05 Bruker_500 151 2.037 0.96 +9.21e+05 Bruker_500 152 1.840 4.36 +1.03e+05 Bruker_500 153 1.731 4.36 +2.03e+05 Bruker_500 154 1.634 4.36 +2.33e+05 Bruker_500 155 7.582 1.84 +2.42e+05 Bruker_500 156 7.582 1.73 +2.75e+05 Bruker_500 158 1.840 7.58 +2.88e+05 Bruker_500 159 1.730 7.58 +2.88e+05 Bruker_500 163 0.888 1.84 +1.88e+06 Bruker_500 164 0.979 1.84 +7.24e+05 Bruker_500 170 0.888 1.63 +9.54e+05 Bruker_500 171 0.977 0.89 +3.30e+06 Bruker_500 172 0.888 0.98 +4.21e+06 Bruker_500 173 1.840 0.89 +1.04e+06 Bruker_500 175 1.634 0.89 +6.56e+05 Bruker_500 176 1.840 0.98 +3.99e+05 Bruker_500 177 1.731 0.98 +1.58e+05 Bruker_500 178 1.634 0.98 +2.36e+05 Bruker_500 179 1.819 4.05 +3.40e+05 Bruker_500 180 1.770 4.05 +6.60e+05 Bruker_500 181 1.698 4.05 +5.02e+05 Bruker_500 182 1.768 8.20 +5.38e+05 Bruker_500 183 1.820 8.20 +2.68e+05 Bruker_500 186 0.868 8.20 +1.56e+05 Bruker_500 189 4.047 1.82 +1.57e+05 Bruker_500 190 4.047 1.77 +3.11e+05 Bruker_500 191 4.047 1.70 +2.09e+05 Bruker_500 194 0.911 1.70 +4.95e+05 Bruker_500 195 0.868 1.70 +7.50e+05 Bruker_500 198 1.819 0.87 +6.09e+05 Bruker_500 199 1.698 0.87 +7.26e+05 Bruker_500 200 1.698 0.91 +5.74e+05 Bruker_500 201 1.819 0.91 +5.02e+05 Bruker_500 204 8.198 0.87 +1.15e+05 Bruker_500 205 8.198 0.91 +1.65e+05 Bruker_500 206 8.198 1.77 +6.07e+05 Bruker_500 208 8.198 1.82 +3.84e+05 Bruker_500 209 1.926 3.90 +4.25e+05 Bruker_500 210 1.846 3.90 +3.46e+05 Bruker_500 211 1.440 3.90 +1.81e+05 Bruker_500 213 1.926 8.16 +4.49e+05 Bruker_500 214 1.846 8.16 +2.96e+05 Bruker_500 216 1.439 8.16 +7.03e+04 Bruker_500 217 1.926 2.95 +4.79e+04 Bruker_500 218 1.846 2.95 +5.66e+04 Bruker_500 219 1.696 2.95 +4.84e+05 Bruker_500 220 1.440 2.95 +9.47e+04 Bruker_500 221 1.926 1.70 +4.33e+05 Bruker_500 222 1.697 1.93 +6.77e+05 Bruker_500 223 1.697 1.44 +1.20e+06 Bruker_500 224 1.440 1.70 +1.10e+06 Bruker_500 225 1.926 1.44 +1.86e+05 Bruker_500 226 1.846 1.44 +2.88e+05 Bruker_500 227 1.440 1.85 +2.47e+05 Bruker_500 228 1.440 1.93 +2.12e+05 Bruker_500 229 2.951 1.44 +1.45e+05 Bruker_500 230 2.952 1.70 +5.54e+05 Bruker_500 231 2.953 1.85 +4.25e+04 Bruker_500 232 2.951 1.93 +5.70e+04 Bruker_500 233 3.894 1.70 +1.29e+05 Bruker_500 234 3.896 1.85 +2.73e+05 Bruker_500 235 3.896 1.93 +4.05e+05 Bruker_500 236 3.896 1.44 +1.61e+05 Bruker_500 237 8.156 1.85 +4.48e+05 Bruker_500 238 8.156 1.93 +6.50e+05 Bruker_500 240 8.156 1.44 +1.01e+05 Bruker_500 241 1.882 3.98 +5.38e+05 Bruker_500 243 1.458 3.98 +1.40e+05 Bruker_500 244 1.882 7.56 +4.77e+05 Bruker_500 245 1.701 7.56 +2.41e+05 Bruker_500 246 1.458 7.56 +1.47e+05 Bruker_500 247 1.882 3.00 +5.79e+04 Bruker_500 248 1.701 3.00 +5.54e+05 Bruker_500 249 1.458 3.00 +1.35e+05 Bruker_500 250 1.701 1.88 +5.94e+05 Bruker_500 251 1.458 1.88 +2.84e+05 Bruker_500 252 1.458 1.70 +1.27e+06 Bruker_500 253 1.882 1.70 +5.14e+05 Bruker_500 254 1.882 1.46 +3.06e+05 Bruker_500 255 1.701 1.46 +1.36e+06 Bruker_500 256 2.996 1.46 +1.70e+05 Bruker_500 257 2.997 1.70 +4.11e+05 Bruker_500 258 2.996 1.88 +8.62e+04 Bruker_500 259 3.984 1.70 +4.72e+04 Bruker_500 260 3.984 1.88 +2.80e+05 Bruker_500 261 7.556 1.46 +1.71e+05 Bruker_500 262 7.556 1.70 +2.41e+05 Bruker_500 263 7.556 1.88 +6.03e+05 Bruker_500 264 7.075 4.10 +4.10e+04 Bruker_500 265 7.075 3.19 +1.97e+05 Bruker_500 266 7.075 1.97 +1.30e+05 Bruker_500 267 7.075 1.62 +9.69e+04 Bruker_500 268 3.191 7.07 +1.22e+05 Bruker_500 269 1.973 7.08 +7.32e+04 Bruker_500 270 1.619 7.08 +5.28e+04 Bruker_500 271 1.504 7.33 +9.96e+04 Bruker_500 272 1.626 7.33 +1.23e+05 Bruker_500 274 1.990 7.33 +4.57e+05 Bruker_500 275 1.990 4.14 +1.13e+06 Bruker_500 276 1.713 4.14 +4.77e+05 Bruker_500 278 1.503 4.14 +5.17e+05 Bruker_500 279 1.712 1.99 +6.27e+05 Bruker_500 280 1.626 1.99 +8.54e+05 Bruker_500 281 1.504 1.99 +7.25e+05 Bruker_500 283 1.504 1.71 +1.97e+06 Bruker_500 284 1.504 1.63 +1.66e+06 Bruker_500 285 1.991 1.50 +5.43e+05 Bruker_500 286 1.712 1.50 +1.85e+06 Bruker_500 287 1.626 1.50 +1.32e+06 Bruker_500 288 1.991 1.63 +8.34e+05 Bruker_500 289 1.991 1.71 +5.31e+05 Bruker_500 291 4.140 1.50 +1.19e+05 Bruker_500 292 4.139 1.63 +6.12e+04 Bruker_500 293 4.139 1.71 +1.04e+05 Bruker_500 294 4.140 1.99 +4.21e+05 Bruker_500 295 7.327 1.50 +1.35e+05 Bruker_500 296 7.327 1.63 +2.00e+05 Bruker_500 298 7.327 1.99 +8.21e+05 Bruker_500 299 2.317 4.21 +8.49e+04 Bruker_500 300 1.836 4.21 +1.24e+05 Bruker_500 301 1.614 4.21 +2.24e+05 Bruker_500 302 3.085 7.45 +5.59e+04 Bruker_500 303 1.834 3.09 +3.01e+05 Bruker_500 304 1.614 3.09 +1.19e+05 Bruker_500 305 3.087 2.32 +5.11e+04 Bruker_500 306 1.835 2.32 +1.51e+05 Bruker_500 307 1.614 2.32 +9.38e+04 Bruker_500 308 1.614 1.84 +1.98e+06 Bruker_500 309 1.836 1.61 +1.78e+06 Bruker_500 310 2.317 1.84 +9.50e+04 Bruker_500 311 3.087 1.61 +1.30e+05 Bruker_500 312 3.087 1.84 +2.49e+05 Bruker_500 313 4.212 1.61 +4.58e+04 Bruker_500 314 4.211 2.32 +3.94e+04 Bruker_500 315 2.318 1.97 +4.71e+05 Bruker_500 316 1.971 2.32 +4.80e+05 Bruker_500 317 1.971 3.09 +3.06e+04 Bruker_500 318 1.971 1.84 +1.03e+06 Bruker_500 319 1.837 1.97 +1.24e+06 Bruker_500 320 7.448 3.09 +3.33e+04 Bruker_500 321 7.439 3.00 +2.11e+05 Bruker_500 322 2.952 7.44 +1.48e+05 Bruker_500 323 7.439 2.95 +2.76e+05 Bruker_500 324 2.019 3.69 +1.15e+05 Bruker_500 325 3.692 2.02 +1.19e+05 Bruker_500 326 3.984 1.51 +3.26e+05 Bruker_500 327 4.030 1.97 +2.84e+05 Bruker_500 328 1.731 3.69 +1.51e+05 Bruker_500 331 3.691 1.73 +1.60e+05 Bruker_500 332 3.897 1.73 +1.43e+05 Bruker_500 333 1.731 3.90 +1.69e+05 Bruker_500 334 7.548 2.06 +3.76e+05 Bruker_500 335 7.548 1.54 +5.06e+05 Bruker_500 336 4.139 1.54 +1.15e+05 Bruker_500 337 4.139 2.07 +1.19e+05 Bruker_500 338 7.488 2.97 +3.98e+05 Bruker_500 339 2.967 7.49 +2.33e+05 Bruker_500 340 2.967 1.54 +3.59e+05 Bruker_500 341 2.967 2.07 +4.28e+04 Bruker_500 342 2.966 4.14 +7.32e+04 Bruker_500 343 2.065 4.14 +2.97e+05 Bruker_500 344 1.537 4.14 +3.51e+05 Bruker_500 345 2.065 7.55 +2.57e+05 Bruker_500 346 1.537 7.55 +3.51e+05 Bruker_500 347 1.537 2.97 +3.48e+05 Bruker_500 348 1.537 2.06 +2.37e+05 Bruker_500 349 2.065 1.54 +2.22e+05 Bruker_500 350 7.599 1.36 +2.23e+05 Bruker_500 351 1.364 7.60 +1.20e+05 Bruker_500 352 1.364 4.20 +1.00e+05 Bruker_500 353 4.197 1.36 +4.58e+04 Bruker_500 354 1.364 2.02 +8.29e+04 Bruker_500 355 2.018 1.36 +7.23e+04 Bruker_500 356 0.871 1.36 +1.76e+05 Bruker_500 357 8.631 1.58 +1.02e+05 Bruker_500 358 8.631 1.30 +8.43e+04 Bruker_500 360 1.300 4.03 +1.20e+05 Bruker_500 361 1.577 2.04 +3.76e+05 Bruker_500 362 1.301 2.04 +5.83e+04 Bruker_500 363 1.301 1.58 +6.68e+05 Bruker_500 364 0.964 1.58 +6.66e+05 Bruker_500 365 0.964 1.30 +6.94e+05 Bruker_500 366 1.579 1.30 +6.50e+05 Bruker_500 367 2.037 1.58 +2.49e+05 Bruker_500 368 1.577 0.96 +3.64e+05 Bruker_500 369 1.300 0.96 +5.56e+05 Bruker_500 370 4.030 1.30 +5.00e+04 Bruker_500 371 4.030 1.58 +1.31e+05 Bruker_500 372 3.692 1.14 +2.19e+05 Bruker_500 373 8.124 1.14 +1.88e+05 Bruker_500 374 1.140 8.12 +8.56e+04 Bruker_500 375 1.140 3.69 +1.46e+05 Bruker_500 376 1.140 1.95 +1.10e+05 Bruker_500 377 1.947 1.14 +1.18e+05 Bruker_500 378 1.139 0.80 +3.45e+05 Bruker_500 379 0.805 1.14 +7.00e+05 Bruker_500 380 0.891 4.06 +9.57e+05 Bruker_500 381 0.872 4.06 +7.78e+05 Bruker_500 382 1.964 4.06 +4.59e+05 Bruker_500 383 8.220 0.87 +1.07e+05 Bruker_500 385 8.220 1.96 +3.53e+05 Bruker_500 386 3.895 0.90 +2.45e+05 Bruker_500 387 3.894 0.80 +1.43e+05 Bruker_500 388 3.691 1.36 +9.81e+04 Bruker_500 389 1.363 3.69 +6.10e+04 Bruker_500 390 1.948 8.49 +6.87e+04 Bruker_500 391 1.768 8.49 +2.58e+05 Bruker_500 392 1.698 8.49 +1.70e+05 Bruker_500 393 8.492 1.95 +1.06e+05 Bruker_500 394 8.493 1.70 +2.43e+05 Bruker_500 395 8.493 1.77 +3.26e+05 Bruker_500 396 7.730 1.88 +3.04e+05 Bruker_500 * ; 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' 20.00 ppm . . . 4.701 . . 31045 1 2 . . H 1 H . 'not observed' 20.00 ppm . . . 4.701 . . 31045 1 stop_ save_