data_30941 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30941 _Entry.Title ; I5R8 Mastoparano is a peptide synthetic, modified of Mastoparano (extracted from wasp venom) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-08-17 _Entry.Accession_date 2021-08-17 _Entry.Last_release_date 2021-09-13 _Entry.Original_release_date 2021-09-13 _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 E. Alves E. S.F. . . 30941 2 B. Santos B. P.O. . . 30941 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIVIRAL PROTEIN' . 30941 antimicrobial . 30941 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30941 spectral_peak_list 1 30941 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 43 30941 '1H chemical shifts' 133 30941 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 . . 2022-08-26 . original BMRB . 30941 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7RUL 'BMRB Entry Tracking System' 30941 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30941 _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 ; Mastoparan I5R8, peptide antiviral derived of Mastoparan, venenon vesp. ; _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 E. Alves E. S.F. . . 30941 1 2 B. Santos B. P.O. . . 30941 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30941 _Assembly.ID 1 _Assembly.Name Mastoparan-L _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30941 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30941 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; INLKILARLAKKILX ; _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 man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1609.119 _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 . 30941 1 2 . ASN . 30941 1 3 . LEU . 30941 1 4 . LYS . 30941 1 5 . ILE . 30941 1 6 . LEU . 30941 1 7 . ALA . 30941 1 8 . ARG . 30941 1 9 . LEU . 30941 1 10 . ALA . 30941 1 11 . LYS . 30941 1 12 . LYS . 30941 1 13 . ILE . 30941 1 14 . LEU . 30941 1 15 . NH2 . 30941 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 30941 1 . ASN 2 2 30941 1 . LEU 3 3 30941 1 . LYS 4 4 30941 1 . ILE 5 5 30941 1 . LEU 6 6 30941 1 . ALA 7 7 30941 1 . ARG 8 8 30941 1 . LEU 9 9 30941 1 . ALA 10 10 30941 1 . LYS 11 11 30941 1 . LYS 12 12 30941 1 . ILE 13 13 30941 1 . LEU 14 14 30941 1 . NH2 15 15 30941 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 30941 _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, Vespula flaviceps lewisii' . . Eukaryota Metazoa Vespula lewisii . . . . . . . . . . . . . 30941 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 30941 _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 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . pSplPIGver2 . . . 30941 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 30941 _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 30941 NH2 N SMILES ACDLabs 10.04 30941 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30941 NH2 [NH2] SMILES CACTVS 3.341 30941 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30941 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30941 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30941 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 30941 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 . 30941 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30941 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30941 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 . 30941 NH2 2 . SING N HN2 N N 2 . 30941 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30941 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mM I5R8, 100 mM [U-98% 2H] SDS-D25, 5 % v/v [U-98% 2H] DSS, 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 I5R8 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 30941 1 2 SDS-D25 '[U-98% 2H]' . . . . . . 100 . . mM . . . . 30941 1 3 DSS '[U-98% 2H]' . . . . . . 5 . . '% v/v' . . . . 30941 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 30941 _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 7 . pH 30941 1 pressure 1 . atm 30941 1 temperature 298 . K 30941 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30941 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30941 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30941 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30941 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30941 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30941 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30941 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30941 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30941 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30941 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30941 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30941 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30941 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _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 30941 _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 . 500 . . . 30941 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 30941 _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 . . . . . . . . . . . . . . . . . 30941 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30941 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30941 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 30941 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0 internal direct 1.0 . . . . . 30941 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 30941 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 30941 _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' . . . 30941 1 2 '2D 1H-1H NOESY' . . . 30941 1 3 '2D 1H-13C HSQC' . . . 30941 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 4.0260 . . . . . . . A 1 ILE HA . 30941 1 2 . 1 . 1 1 1 ILE HB H 1 2.0044 . . . . . . . A 1 ILE HB . 30941 1 3 . 1 . 1 1 1 ILE HG12 H 1 1.2845 . . . . . . . A 1 ILE HG12 . 30941 1 4 . 1 . 1 1 1 ILE HG13 H 1 1.6074 . . . . . . . A 1 ILE HG13 . 30941 1 5 . 1 . 1 1 1 ILE HG21 H 1 1.0145 . . . . . . . A 1 ILE HG21 . 30941 1 6 . 1 . 1 1 1 ILE HG22 H 1 1.0145 . . . . . . . A 1 ILE HG22 . 30941 1 7 . 1 . 1 1 1 ILE HG23 H 1 1.0145 . . . . . . . A 1 ILE HG23 . 30941 1 8 . 1 . 1 1 1 ILE HD11 H 1 0.9969 . . . . . . . A 1 ILE HD11 . 30941 1 9 . 1 . 1 1 1 ILE HD12 H 1 0.9969 . . . . . . . A 1 ILE HD12 . 30941 1 10 . 1 . 1 1 1 ILE HD13 H 1 0.9969 . . . . . . . A 1 ILE HD13 . 30941 1 11 . 1 . 1 1 1 ILE CA C 13 59.9520 . . . . . . . A 1 ILE CA . 30941 1 12 . 1 . 1 2 2 ASN H H 1 8.2198 . . . . . . . A 2 ASN H . 30941 1 13 . 1 . 1 2 2 ASN HA H 1 4.9266 . . . . . . . A 2 ASN HA . 30941 1 14 . 1 . 1 2 2 ASN HB2 H 1 3.0690 . . . . . . . A 2 ASN HB2 . 30941 1 15 . 1 . 1 2 2 ASN HB3 H 1 2.9054 . . . . . . . A 2 ASN HB3 . 30941 1 16 . 1 . 1 2 2 ASN HD21 H 1 7.6078 . . . . . . . A 2 ASN HD21 . 30941 1 17 . 1 . 1 2 2 ASN HD22 H 1 6.8650 . . . . . . . A 2 ASN HD22 . 30941 1 18 . 1 . 1 2 2 ASN CA C 13 52.6960 . . . . . . . A 2 ASN CA . 30941 1 19 . 1 . 1 3 3 LEU H H 1 8.4758 . . . . . . . A 3 LEU H . 30941 1 20 . 1 . 1 3 3 LEU HA H 1 4.1757 . . . . . . . A 3 LEU HA . 30941 1 21 . 1 . 1 3 3 LEU HB2 H 1 1.9051 . . . . . . . A 3 LEU HB2 . 30941 1 22 . 1 . 1 3 3 LEU HB3 H 1 1.8785 . . . . . . . A 3 LEU HB3 . 30941 1 23 . 1 . 1 3 3 LEU HG H 1 1.6172 . . . . . . . A 3 LEU HG . 30941 1 24 . 1 . 1 3 3 LEU HD11 H 1 0.9926 . . . . . . . A 3 LEU HD11 . 30941 1 25 . 1 . 1 3 3 LEU HD12 H 1 0.9926 . . . . . . . A 3 LEU HD12 . 30941 1 26 . 1 . 1 3 3 LEU HD13 H 1 0.9926 . . . . . . . A 3 LEU HD13 . 30941 1 27 . 1 . 1 3 3 LEU HD21 H 1 0.9072 . . . . . . . A 3 LEU HD21 . 30941 1 28 . 1 . 1 3 3 LEU HD22 H 1 0.9072 . . . . . . . A 3 LEU HD22 . 30941 1 29 . 1 . 1 3 3 LEU HD23 H 1 0.9072 . . . . . . . A 3 LEU HD23 . 30941 1 30 . 1 . 1 3 3 LEU CA C 13 56.6634 . . . . . . . A 3 LEU CA . 30941 1 31 . 1 . 1 3 3 LEU CB C 13 41.6513 . . . . . . . A 3 LEU CB . 30941 1 32 . 1 . 1 3 3 LEU CG C 13 28.9750 . . . . . . . A 3 LEU CG . 30941 1 33 . 1 . 1 4 4 LYS H H 1 8.1067 . . . . . . . A 4 LYS H . 30941 1 34 . 1 . 1 4 4 LYS HA H 1 4.0216 . . . . . . . A 4 LYS HA . 30941 1 35 . 1 . 1 4 4 LYS HB2 H 1 1.9948 . . . . . . . A 4 LYS HB2 . 30941 1 36 . 1 . 1 4 4 LYS HB3 H 1 1.9562 . . . . . . . A 4 LYS HB3 . 30941 1 37 . 1 . 1 4 4 LYS HG2 H 1 1.6223 . . . . . . . A 4 LYS HG2 . 30941 1 38 . 1 . 1 4 4 LYS HG3 H 1 1.6154 . . . . . . . A 4 LYS HG3 . 30941 1 39 . 1 . 1 4 4 LYS HD2 H 1 1.8086 . . . . . . . A 4 LYS HD2 . 30941 1 40 . 1 . 1 4 4 LYS HD3 H 1 1.7845 . . . . . . . A 4 LYS HD3 . 30941 1 41 . 1 . 1 4 4 LYS HE2 H 1 3.0515 . . . . . . . A 4 LYS HE2 . 30941 1 42 . 1 . 1 4 4 LYS HE3 H 1 3.0515 . . . . . . . A 4 LYS HE3 . 30941 1 43 . 1 . 1 4 4 LYS CA C 13 59.9155 . . . . . . . A 4 LYS CA . 30941 1 44 . 1 . 1 4 4 LYS CB C 13 32.3425 . . . . . . . A 4 LYS CB . 30941 1 45 . 1 . 1 4 4 LYS CG C 13 27.7305 . . . . . . . A 4 LYS CG . 30941 1 46 . 1 . 1 4 4 LYS CD C 13 29.2498 . . . . . . . A 4 LYS CD . 30941 1 47 . 1 . 1 5 5 ILE H H 1 7.7918 . . . . . . . A 5 ILE H . 30941 1 48 . 1 . 1 5 5 ILE HA H 1 3.8749 . . . . . . . A 5 ILE HA . 30941 1 49 . 1 . 1 5 5 ILE HB H 1 1.9982 . . . . . . . A 5 ILE HB . 30941 1 50 . 1 . 1 5 5 ILE HG12 H 1 1.3069 . . . . . . . A 5 ILE HG12 . 30941 1 51 . 1 . 1 5 5 ILE HG13 H 1 1.2330 . . . . . . . A 5 ILE HG13 . 30941 1 52 . 1 . 1 5 5 ILE HG21 H 1 0.9802 . . . . . . . A 5 ILE HG21 . 30941 1 53 . 1 . 1 5 5 ILE HG22 H 1 0.9802 . . . . . . . A 5 ILE HG22 . 30941 1 54 . 1 . 1 5 5 ILE HG23 H 1 0.9802 . . . . . . . A 5 ILE HG23 . 30941 1 55 . 1 . 1 5 5 ILE HD11 H 1 0.9614 . . . . . . . A 5 ILE HD11 . 30941 1 56 . 1 . 1 5 5 ILE HD12 H 1 0.9614 . . . . . . . A 5 ILE HD12 . 30941 1 57 . 1 . 1 5 5 ILE HD13 H 1 0.9614 . . . . . . . A 5 ILE HD13 . 30941 1 58 . 1 . 1 5 5 ILE CA C 13 64.0882 . . . . . . . A 5 ILE CA . 30941 1 59 . 1 . 1 5 5 ILE CB C 13 36.7350 . . . . . . . A 5 ILE CB . 30941 1 60 . 1 . 1 5 5 ILE CG1 C 13 31.8290 . . . . . . . A 5 ILE CG1 . 30941 1 61 . 1 . 1 5 5 ILE CG2 C 13 16.6590 . . . . . . . A 5 ILE CG2 . 30941 1 62 . 1 . 1 5 5 ILE CD1 C 13 13.3351 . . . . . . . A 5 ILE CD1 . 30941 1 63 . 1 . 1 6 6 LEU H H 1 7.4757 . . . . . . . A 6 LEU H . 30941 1 64 . 1 . 1 6 6 LEU HA H 1 4.0509 . . . . . . . A 6 LEU HA . 30941 1 65 . 1 . 1 6 6 LEU HB2 H 1 1.8125 . . . . . . . A 6 LEU HB2 . 30941 1 66 . 1 . 1 6 6 LEU HB3 H 1 1.8125 . . . . . . . A 6 LEU HB3 . 30941 1 67 . 1 . 1 6 6 LEU HG H 1 1.5361 . . . . . . . A 6 LEU HG . 30941 1 68 . 1 . 1 6 6 LEU HD11 H 1 0.9582 . . . . . . . A 6 LEU HD11 . 30941 1 69 . 1 . 1 6 6 LEU HD12 H 1 0.9582 . . . . . . . A 6 LEU HD12 . 30941 1 70 . 1 . 1 6 6 LEU HD13 H 1 0.9582 . . . . . . . A 6 LEU HD13 . 30941 1 71 . 1 . 1 6 6 LEU HD21 H 1 0.9927 . . . . . . . A 6 LEU HD21 . 30941 1 72 . 1 . 1 6 6 LEU HD22 H 1 0.9927 . . . . . . . A 6 LEU HD22 . 30941 1 73 . 1 . 1 6 6 LEU HD23 H 1 0.9927 . . . . . . . A 6 LEU HD23 . 30941 1 74 . 1 . 1 6 6 LEU CA C 13 58.0598 . . . . . . . A 6 LEU CA . 30941 1 75 . 1 . 1 6 6 LEU CB C 13 42.4474 . . . . . . . A 6 LEU CB . 30941 1 76 . 1 . 1 7 7 ALA H H 1 7.7939 . . . . . . . A 7 ALA H . 30941 1 77 . 1 . 1 7 7 ALA HA H 1 4.0168 . . . . . . . A 7 ALA HA . 30941 1 78 . 1 . 1 7 7 ALA HB1 H 1 1.5481 . . . . . . . A 7 ALA HB1 . 30941 1 79 . 1 . 1 7 7 ALA HB2 H 1 1.5481 . . . . . . . A 7 ALA HB2 . 30941 1 80 . 1 . 1 7 7 ALA HB3 H 1 1.5481 . . . . . . . A 7 ALA HB3 . 30941 1 81 . 1 . 1 7 7 ALA CA C 13 55.5089 . . . . . . . A 7 ALA CA . 30941 1 82 . 1 . 1 7 7 ALA CB C 13 18.7960 . . . . . . . A 7 ALA CB . 30941 1 83 . 1 . 1 8 8 ARG H H 1 7.1687 . . . . . . . A 8 ARG H . 30941 1 84 . 1 . 1 8 8 ARG HA H 1 4.0058 . . . . . . . A 8 ARG HA . 30941 1 85 . 1 . 1 8 8 ARG HB2 H 1 2.0174 . . . . . . . A 8 ARG HB2 . 30941 1 86 . 1 . 1 8 8 ARG HB3 H 1 1.9066 . . . . . . . A 8 ARG HB3 . 30941 1 87 . 1 . 1 8 8 ARG HG2 H 1 1.6993 . . . . . . . A 8 ARG HG2 . 30941 1 88 . 1 . 1 8 8 ARG HG3 H 1 1.6993 . . . . . . . A 8 ARG HG3 . 30941 1 89 . 1 . 1 8 8 ARG HD2 H 1 3.2312 . . . . . . . A 8 ARG HD2 . 30941 1 90 . 1 . 1 8 8 ARG HD3 H 1 3.2271 . . . . . . . A 8 ARG HD3 . 30941 1 91 . 1 . 1 8 8 ARG HE H 1 6.6695 . . . . . . . A 8 ARG HE . 30941 1 92 . 1 . 1 8 8 ARG CA C 13 59.6810 . . . . . . . A 8 ARG CA . 30941 1 93 . 1 . 1 8 8 ARG CB C 13 30.4300 . . . . . . . A 8 ARG CB . 30941 1 94 . 1 . 1 8 8 ARG CD C 13 44.0180 . . . . . . . A 8 ARG CD . 30941 1 95 . 1 . 1 9 9 LEU H H 1 8.0599 . . . . . . . A 9 LEU H . 30941 1 96 . 1 . 1 9 9 LEU HA H 1 4.0982 . . . . . . . A 9 LEU HA . 30941 1 97 . 1 . 1 9 9 LEU HB2 H 1 1.8243 . . . . . . . A 9 LEU HB2 . 30941 1 98 . 1 . 1 9 9 LEU HB3 H 1 1.8445 . . . . . . . A 9 LEU HB3 . 30941 1 99 . 1 . 1 9 9 LEU HG H 1 1.7336 . . . . . . . A 9 LEU HG . 30941 1 100 . 1 . 1 9 9 LEU HD11 H 1 0.9200 . . . . . . . A 9 LEU HD11 . 30941 1 101 . 1 . 1 9 9 LEU HD12 H 1 0.9200 . . . . . . . A 9 LEU HD12 . 30941 1 102 . 1 . 1 9 9 LEU HD13 H 1 0.9200 . . . . . . . A 9 LEU HD13 . 30941 1 103 . 1 . 1 9 9 LEU HD21 H 1 0.8667 . . . . . . . A 9 LEU HD21 . 30941 1 104 . 1 . 1 9 9 LEU HD22 H 1 0.8667 . . . . . . . A 9 LEU HD22 . 30941 1 105 . 1 . 1 9 9 LEU HD23 H 1 0.8667 . . . . . . . A 9 LEU HD23 . 30941 1 106 . 1 . 1 9 9 LEU CA C 13 58.0598 . . . . . . . A 9 LEU CA . 30941 1 107 . 1 . 1 9 9 LEU CB C 13 42.2494 . . . . . . . A 9 LEU CB . 30941 1 108 . 1 . 1 9 9 LEU CG C 13 29.4500 . . . . . . . A 9 LEU CG . 30941 1 109 . 1 . 1 9 9 LEU CD1 C 13 25.3920 . . . . . . . A 9 LEU CD1 . 30941 1 110 . 1 . 1 9 9 LEU CD2 C 13 25.3920 . . . . . . . A 9 LEU CD2 . 30941 1 111 . 1 . 1 10 10 ALA H H 1 8.4601 . . . . . . . A 10 ALA H . 30941 1 112 . 1 . 1 10 10 ALA HA H 1 3.9348 . . . . . . . A 10 ALA HA . 30941 1 113 . 1 . 1 10 10 ALA HB1 H 1 1.4983 . . . . . . . A 10 ALA HB1 . 30941 1 114 . 1 . 1 10 10 ALA HB2 H 1 1.4983 . . . . . . . A 10 ALA HB2 . 30941 1 115 . 1 . 1 10 10 ALA HB3 H 1 1.4983 . . . . . . . A 10 ALA HB3 . 30941 1 116 . 1 . 1 10 10 ALA CA C 13 55.7900 . . . . . . . A 10 ALA CA . 30941 1 117 . 1 . 1 10 10 ALA CB C 13 18.4710 . . . . . . . A 10 ALA CB . 30941 1 118 . 1 . 1 11 11 LYS H H 1 8.0810 . . . . . . . A 11 LYS H . 30941 1 119 . 1 . 1 11 11 LYS HA H 1 3.9400 . . . . . . . A 11 LYS HA . 30941 1 120 . 1 . 1 11 11 LYS HB2 H 1 1.7220 . . . . . . . A 11 LYS HB2 . 30941 1 121 . 1 . 1 11 11 LYS HB3 H 1 1.9633 . . . . . . . A 11 LYS HB3 . 30941 1 122 . 1 . 1 11 11 LYS HG2 H 1 1.4762 . . . . . . . A 11 LYS HG2 . 30941 1 123 . 1 . 1 11 11 LYS HG3 H 1 1.4749 . . . . . . . A 11 LYS HG3 . 30941 1 124 . 1 . 1 11 11 LYS HD2 H 1 1.7171 . . . . . . . A 11 LYS HD2 . 30941 1 125 . 1 . 1 11 11 LYS HD3 H 1 1.7302 . . . . . . . A 11 LYS HD3 . 30941 1 126 . 1 . 1 11 11 LYS HE2 H 1 3.0107 . . . . . . . A 11 LYS HE2 . 30941 1 127 . 1 . 1 11 11 LYS HE3 H 1 3.0165 . . . . . . . A 11 LYS HE3 . 30941 1 128 . 1 . 1 11 11 LYS CA C 13 59.6067 . . . . . . . A 11 LYS CA . 30941 1 129 . 1 . 1 11 11 LYS CB C 13 32.1060 . . . . . . . A 11 LYS CB . 30941 1 130 . 1 . 1 11 11 LYS CG C 13 25.7350 . . . . . . . A 11 LYS CG . 30941 1 131 . 1 . 1 11 11 LYS CE C 13 42.4580 . . . . . . . A 11 LYS CE . 30941 1 132 . 1 . 1 12 12 LYS H H 1 7.7036 . . . . . . . A 12 LYS H . 30941 1 133 . 1 . 1 12 12 LYS HA H 1 4.1359 . . . . . . . A 12 LYS HA . 30941 1 134 . 1 . 1 12 12 LYS HB2 H 1 2.0807 . . . . . . . A 12 LYS HB2 . 30941 1 135 . 1 . 1 12 12 LYS HB3 H 1 2.0701 . . . . . . . A 12 LYS HB3 . 30941 1 136 . 1 . 1 12 12 LYS HG2 H 1 1.5431 . . . . . . . A 12 LYS HG2 . 30941 1 137 . 1 . 1 12 12 LYS HG3 H 1 1.5260 . . . . . . . A 12 LYS HG3 . 30941 1 138 . 1 . 1 12 12 LYS HD2 H 1 1.7746 . . . . . . . A 12 LYS HD2 . 30941 1 139 . 1 . 1 12 12 LYS HD3 H 1 1.7425 . . . . . . . A 12 LYS HD3 . 30941 1 140 . 1 . 1 12 12 LYS HE2 H 1 3.0264 . . . . . . . A 12 LYS HE2 . 30941 1 141 . 1 . 1 12 12 LYS HE3 H 1 3.0208 . . . . . . . A 12 LYS HE3 . 30941 1 142 . 1 . 1 12 12 LYS CA C 13 58.7837 . . . . . . . A 12 LYS CA . 30941 1 143 . 1 . 1 12 12 LYS CB C 13 32.4815 . . . . . . . A 12 LYS CB . 30941 1 144 . 1 . 1 13 13 ILE H H 1 7.9080 . . . . . . . A 13 ILE H . 30941 1 145 . 1 . 1 13 13 ILE HA H 1 3.9393 . . . . . . . A 13 ILE HA . 30941 1 146 . 1 . 1 13 13 ILE HB H 1 1.8917 . . . . . . . A 13 ILE HB . 30941 1 147 . 1 . 1 13 13 ILE HG12 H 1 1.4934 . . . . . . . A 13 ILE HG12 . 30941 1 148 . 1 . 1 13 13 ILE HG13 H 1 1.2839 . . . . . . . A 13 ILE HG13 . 30941 1 149 . 1 . 1 13 13 ILE HG21 H 1 0.9649 . . . . . . . A 13 ILE HG21 . 30941 1 150 . 1 . 1 13 13 ILE HG22 H 1 0.9649 . . . . . . . A 13 ILE HG22 . 30941 1 151 . 1 . 1 13 13 ILE HG23 H 1 0.9649 . . . . . . . A 13 ILE HG23 . 30941 1 152 . 1 . 1 13 13 ILE HD11 H 1 0.8810 . . . . . . . A 13 ILE HD11 . 30941 1 153 . 1 . 1 13 13 ILE HD12 H 1 0.8810 . . . . . . . A 13 ILE HD12 . 30941 1 154 . 1 . 1 13 13 ILE HD13 H 1 0.8810 . . . . . . . A 13 ILE HD13 . 30941 1 155 . 1 . 1 13 13 ILE CA C 13 63.6500 . . . . . . . A 13 ILE CA . 30941 1 156 . 1 . 1 13 13 ILE CB C 13 39.0080 . . . . . . . A 13 ILE CB . 30941 1 157 . 1 . 1 13 13 ILE CG2 C 13 17.7360 . . . . . . . A 13 ILE CG2 . 30941 1 158 . 1 . 1 13 13 ILE CD1 C 13 13.6500 . . . . . . . A 13 ILE CD1 . 30941 1 159 . 1 . 1 14 14 LEU H H 1 8.1459 . . . . . . . A 14 LEU H . 30941 1 160 . 1 . 1 14 14 LEU HA H 1 4.2532 . . . . . . . A 14 LEU HA . 30941 1 161 . 1 . 1 14 14 LEU HB2 H 1 1.6103 . . . . . . . A 14 LEU HB2 . 30941 1 162 . 1 . 1 14 14 LEU HB3 H 1 1.8154 . . . . . . . A 14 LEU HB3 . 30941 1 163 . 1 . 1 14 14 LEU HG H 1 1.8132 . . . . . . . A 14 LEU HG . 30941 1 164 . 1 . 1 14 14 LEU HD11 H 1 0.9373 . . . . . . . A 14 LEU HD11 . 30941 1 165 . 1 . 1 14 14 LEU HD12 H 1 0.9373 . . . . . . . A 14 LEU HD12 . 30941 1 166 . 1 . 1 14 14 LEU HD13 H 1 0.9373 . . . . . . . A 14 LEU HD13 . 30941 1 167 . 1 . 1 14 14 LEU HD21 H 1 0.9243 . . . . . . . A 14 LEU HD21 . 30941 1 168 . 1 . 1 14 14 LEU HD22 H 1 0.9243 . . . . . . . A 14 LEU HD22 . 30941 1 169 . 1 . 1 14 14 LEU HD23 H 1 0.9243 . . . . . . . A 14 LEU HD23 . 30941 1 170 . 1 . 1 14 14 LEU CA C 13 55.9320 . . . . . . . A 14 LEU CA . 30941 1 171 . 1 . 1 14 14 LEU CB C 13 42.7908 . . . . . . . A 14 LEU CB . 30941 1 172 . 1 . 1 14 14 LEU CG C 13 27.3674 . . . . . . . A 14 LEU CG . 30941 1 173 . 1 . 1 14 14 LEU CD1 C 13 25.6270 . . . . . . . A 14 LEU CD1 . 30941 1 174 . 1 . 1 14 14 LEU CD2 C 13 25.6270 . . . . . . . A 14 LEU CD2 . 30941 1 175 . 1 . 1 15 15 NH2 HN1 H 1 6.9289 . . . . . . . A 15 NH2 HN1 . 30941 1 176 . 1 . 1 15 15 NH2 HN2 H 1 7.1463 . . . . . . . A 15 NH2 HN2 . 30941 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 30941 _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 3 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _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 4.928 8.215 1 T 6.531e+05 0.00e+00 a 0 24 22 0 2 3.074 8.229 1 T 7.659e+05 0.00e+00 a 0 26 22 0 3 2.904 8.215 1 T 7.863e+05 0.00e+00 a 0 27 22 0 4 2.909 3.068 1 T 3.821e+06 0.00e+00 a 0 27 26 0 6 4.927 3.068 1 T 7.476e+05 0.00e+00 a 0 24 26 0 8 8.225 3.065 1 T 7.354e+05 0.00e+00 a 0 22 26 0 11 6.865 7.610 1 T 2.793e+06 0.00e+00 a 0 33 32 0 12 7.611 6.863 1 T 2.880e+06 0.00e+00 a 0 32 33 0 13 4.251 8.159 1 T 4.290e+05 0.00e+00 a 0 272 270 0 15 4.255 1.611 1 T 8.390e+05 0.00e+00 a 0 272 274 0 16 4.252 1.799 1 T 9.276e+05 0.00e+00 a 0 272 278 0 17 4.254 1.827 1 T 9.779e+05 0.00e+00 a 0 272 275 0 20 3.945 7.903 1 T 9.214e+05 0.00e+00 a 0 251 249 0 21 7.920 0.951 1 T 8.065e+05 0.00e+00 a 0 249 254 0 22 1.879 7.893 1 T 7.571e+05 0.00e+00 a 0 253 249 0 25 4.023 8.111 1 T 2.207e+06 0.00e+00 a 0 61 59 0 26 4.017 7.794 1 T 1.067e+06 0.00e+00 a 0 130 128 0 27 3.943 8.075 1 T 8.949e+05 0.00e+00 a 0 199 197 0 28 4.135 3.033 1 T 2.264e+05 0.00e+00 a 0 225 239 0 29 4.022 3.053 1 T 3.007e+05 0.00e+00 a 0 61 76 0 30 3.936 3.017 1 T 1.791e+05 0.00e+00 a 0 199 214 0 31 4.137 3.019 1 T 3.454e+05 0.00e+00 a 0 225 240 0 33 3.941 3.012 1 T 1.843e+05 0.00e+00 a 0 199 213 0 34 3.934 8.446 1 T 5.258e+05 0.00e+00 a 0 189 187 0 35 7.464 7.794 1 T 8.053e+05 0.00e+00 a 0 106 128 0 36 7.796 7.480 1 T 8.455e+05 0.00e+00 a 0 85 106 0 37 4.097 8.056 1 T 6.940e+05 0.00e+00 a 0 167 165 0 38 3.068 7.606 1 T 3.642e+05 0.00e+00 a 0 26 32 0 39 2.908 7.606 1 T 3.583e+05 0.00e+00 a 0 27 32 0 40 2.908 6.868 1 T 2.989e+05 0.00e+00 a 0 27 33 0 41 2.897 8.475 1 T 2.797e+05 0.00e+00 a 0 27 37 0 42 3.085 8.475 1 T 1.768e+05 0.00e+00 a 0 26 37 0 43 4.928 8.480 1 T 1.617e+06 0.00e+00 a 0 24 37 0 44 4.928 8.109 1 T 3.218e+05 0.00e+00 a 0 24 59 0 45 4.124 7.912 1 T 3.547e+05 0.00e+00 a 0 225 249 0 46 3.940 7.703 1 T 6.809e+05 0.00e+00 a 0 199 223 0 48 4.006 7.171 1 T 2.058e+05 0.00e+00 a 0 140 138 0 50 2.020 7.164 1 T 5.121e+05 0.00e+00 a 0 142 138 0 51 1.911 7.167 1 T 4.642e+05 0.00e+00 a 0 143 138 0 52 1.696 7.171 1 T 4.596e+05 0.00e+00 a 0 148 138 0 53 4.020 1.548 1 T 4.416e+06 0.00e+00 a 0 130 131 0 54 3.937 1.499 1 T 3.107e+06 0.00e+00 a 0 189 190 0 55 6.669 7.165 1 T 7.676e+05 0.00e+00 a 0 154 138 0 57 3.946 0.967 1 T 2.664e+06 0.00e+00 a 0 251 254 0 58 3.943 1.879 1 T 1.631e+06 0.00e+00 a 0 251 253 0 62 1.823 8.110 1 T 1.991e+06 0.00e+00 a 0 71 59 0 63 1.792 8.108 1 T 1.562e+06 0.00e+00 a 0 72 59 0 65 1.616 8.108 1 T 1.711e+06 0.00e+00 a 0 68 59 0 67 4.021 1.992 1 T 2.573e+06 0.00e+00 a 0 61 63 0 68 4.021 1.961 1 T 1.642e+06 0.00e+00 a 0 61 64 0 71 4.137 2.076 1 T 1.554e+06 0.00e+00 a 0 225 229 0 72 4.138 2.095 1 T 1.258e+06 0.00e+00 a 0 225 227 0 74 4.140 1.544 1 T 1.037e+06 0.00e+00 a 0 225 231 0 75 4.138 1.769 1 T 8.300e+05 0.00e+00 a 0 225 235 0 76 1.781 7.702 1 T 3.394e+05 0.00e+00 a 0 235 223 0 77 1.764 7.702 1 T 3.394e+05 0.00e+00 a 0 236 223 0 78 2.096 7.701 1 T 1.858e+06 0.00e+00 a 0 227 223 0 79 2.070 7.703 1 T 2.397e+06 0.00e+00 a 0 227 223 0 80 1.562 7.703 1 T 4.739e+05 0.00e+00 a 0 231 223 0 81 1.533 7.705 1 T 6.147e+05 0.00e+00 a 0 231 223 0 83 3.943 1.731 1 T 1.260e+06 0.00e+00 a 0 199 210 0 84 1.718 8.076 1 T 8.110e+05 0.00e+00 a 0 209 197 0 86 4.097 1.841 1 T 1.783e+06 0.00e+00 a 0 167 170 0 87 4.097 1.824 1 T 1.926e+06 0.00e+00 a 0 167 169 0 89 4.178 1.897 1 T 9.764e+05 0.00e+00 a 0 39 42 0 90 4.179 1.869 1 T 8.465e+05 0.00e+00 a 0 39 42 0 91 4.057 0.959 1 T 2.732e+06 0.00e+00 a 0 108 115 0 92 4.062 1.815 1 T 2.013e+06 0.00e+00 a 0 108 112 0 93 4.056 1.000 1 T 9.663e+05 0.00e+00 a 0 108 116 0 94 0.963 7.480 1 T 6.671e+05 0.00e+00 a 0 115 106 0 95 1.809 7.483 1 T 1.363e+06 0.00e+00 a 0 112 106 0 98 4.004 7.176 1 T 2.027e+05 0.00e+00 a 0 140 138 0 99 7.908 8.155 1 T 7.306e+05 0.00e+00 a 0 249 270 0 101 8.148 7.912 1 T 6.722e+05 0.00e+00 a 0 270 249 0 102 7.789 8.099 1 T 1.499e+06 0.00e+00 a 0 85 59 0 103 7.704 7.911 1 T 7.104e+05 0.00e+00 a 0 223 249 0 104 7.910 7.703 1 T 8.201e+05 0.00e+00 a 0 249 223 0 105 8.463 8.069 1 T 7.329e+05 0.00e+00 a 0 187 197 0 106 8.085 8.443 1 T 9.996e+05 0.00e+00 a 0 197 187 0 107 3.068 7.606 1 T 3.642e+05 0.00e+00 a 0 26 32 0 108 2.908 6.868 1 T 2.989e+05 0.00e+00 a 0 27 33 0 109 4.027 8.476 1 T 7.188e+05 0.00e+00 a 0 3 37 0 110 1.809 7.483 1 T 1.363e+06 0.00e+00 a 0 112 106 0 111 0.937 8.154 1 T 7.429e+05 0.00e+00 a 0 279 270 0 112 0.995 8.471 1 T 4.111e+05 0.00e+00 a 0 46 37 0 113 0.909 8.478 1 T 4.562e+05 0.00e+00 a 0 47 37 0 114 0.948 7.917 1 T 4.009e+05 0.00e+00 a 0 254 249 0 116 1.598 8.208 1 T 5.000e+05 0.00e+00 a 0 13 22 0 117 2.068 7.908 1 T 7.085e+05 0.00e+00 a 0 229 249 0 122 3.231 3.995 1 T 2.760e+05 0.00e+00 a 0 151 140 0 123 3.219 3.873 1 T 3.353e+05 0.00e+00 a 0 150 87 0 124 4.928 8.215 1 T 6.531e+05 0.00e+00 a 0 24 22 0 125 3.074 8.229 1 T 7.659e+05 0.00e+00 a 0 26 22 0 126 2.904 8.215 1 T 7.863e+05 0.00e+00 a 0 27 22 0 127 2.909 3.068 1 T 3.821e+06 0.00e+00 a 0 27 26 0 128 3.047 2.918 1 T 3.656e+06 0.00e+00 a 0 26 27 0 129 4.927 3.068 1 T 7.476e+05 0.00e+00 a 0 24 26 0 130 4.923 2.895 1 T 8.131e+05 0.00e+00 a 0 24 27 0 132 8.221 2.903 1 T 6.370e+05 0.00e+00 a 0 22 27 0 134 4.257 8.143 1 T 4.290e+05 0.00e+00 a 0 272 270 0 141 0.980 7.900 1 T 2.969e+05 0.00e+00 a 0 279 249 0 143 4.023 8.111 1 T 2.207e+06 0.00e+00 a 0 61 59 0 144 4.017 7.794 1 T 1.067e+06 0.00e+00 a 0 130 128 0 145 4.142 7.705 1 T 1.312e+06 0.00e+00 a 0 225 223 0 149 3.932 3.019 1 T 1.791e+05 0.00e+00 a 0 199 214 0 155 2.908 6.868 1 T 2.989e+05 0.00e+00 a 0 27 33 0 156 4.006 7.171 1 T 2.058e+05 0.00e+00 a 0 140 138 0 159 1.696 7.171 1 T 4.596e+05 0.00e+00 a 0 148 138 0 160 4.020 1.548 1 T 4.416e+06 0.00e+00 a 0 130 131 0 163 3.869 0.995 1 T 7.113e+05 0.00e+00 a 0 87 90 0 164 3.869 0.966 1 T 2.648e+06 0.00e+00 a 0 87 99 0 165 4.178 1.625 1 T 8.845e+05 0.00e+00 a 0 39 45 0 168 1.792 8.108 1 T 1.562e+06 0.00e+00 a 0 72 59 0 170 1.616 8.108 1 T 1.711e+06 0.00e+00 a 0 68 59 0 174 4.024 1.808 1 T 1.391e+06 0.00e+00 a 0 108 110 0 177 4.138 2.095 1 T 1.258e+06 0.00e+00 a 0 225 227 0 181 1.781 7.702 1 T 3.394e+05 0.00e+00 a 0 235 223 0 182 1.764 7.702 1 T 3.394e+05 0.00e+00 a 0 236 223 0 183 2.070 7.703 1 T 2.397e+06 0.00e+00 a 0 227 223 0 184 1.562 7.703 1 T 4.739e+05 0.00e+00 a 0 231 223 0 185 3.944 1.717 1 T 1.282e+06 0.00e+00 a 0 199 209 0 187 1.526 8.078 1 T 4.607e+05 0.00e+00 a 0 207 197 0 192 4.101 1.736 1 T 1.266e+06 0.00e+00 a 0 167 173 0 193 4.178 1.897 1 T 9.764e+05 0.00e+00 a 0 39 42 0 197 1.809 7.483 1 T 1.363e+06 0.00e+00 a 0 112 106 0 198 4.022 1.017 1 T 7.312e+05 0.00e+00 a 0 3 6 0 199 2.029 3.227 1 T 1.005e+06 0.00e+00 a 0 142 151 0 200 1.906 3.229 1 T 1.166e+06 0.00e+00 a 0 143 152 0 201 3.240 2.019 1 T 9.887e+05 0.00e+00 a 0 152 142 0 202 3.238 1.896 1 T 7.060e+05 0.00e+00 a 0 152 143 0 204 4.015 3.225 1 T 4.075e+05 0.00e+00 a 0 140 151 0 205 3.229 3.992 1 T 2.177e+05 0.00e+00 a 0 152 140 0 207 7.170 2.011 1 T 2.892e+05 0.00e+00 a 0 138 142 0 208 7.170 1.901 1 T 2.825e+05 0.00e+00 a 0 138 143 0 209 7.161 1.702 1 T 2.674e+05 0.00e+00 a 0 138 148 0 210 2.026 4.015 1 T 2.155e+06 0.00e+00 a 0 142 140 0 211 1.914 4.019 1 T 1.821e+06 0.00e+00 a 0 143 140 0 212 1.914 2.015 1 T 9.121e+06 0.00e+00 a 0 143 142 0 213 2.012 1.907 1 T 8.208e+06 0.00e+00 a 0 142 143 0 214 1.701 2.008 1 T 2.435e+06 0.00e+00 a 0 148 142 0 215 1.699 1.898 1 T 4.744e+06 0.00e+00 a 0 148 143 0 216 1.911 1.702 1 T 4.163e+06 0.00e+00 a 0 143 148 0 217 2.015 1.700 1 T 2.279e+06 0.00e+00 a 0 142 148 0 218 0.935 1.613 1 T 2.791e+06 0.00e+00 a 0 279 274 0 219 0.933 1.782 1 T 5.917e+06 0.00e+00 a 0 279 278 0 220 0.935 1.825 1 T 7.108e+06 0.00e+00 a 0 279 278 0 221 1.797 0.931 1 T 8.153e+06 0.00e+00 a 0 275 280 0 222 1.826 0.931 1 T 7.338e+06 0.00e+00 a 0 278 279 0 223 8.149 1.835 1 T 1.552e+06 0.00e+00 a 0 270 278 0 226 1.559 4.018 1 T 2.881e+06 0.00e+00 a 0 131 130 0 227 3.881 7.797 1 T 6.439e+05 0.00e+00 a 0 87 85 0 228 1.999 3.884 1 T 1.504e+06 0.00e+00 a 0 89 87 0 229 7.794 3.870 1 T 8.589e+05 0.00e+00 a 0 85 87 0 230 7.798 2.021 1 T 1.862e+06 0.00e+00 a 0 85 89 0 232 1.911 3.937 1 T 1.921e+06 0.00e+00 a 0 253 251 0 233 3.943 1.899 1 T 1.887e+06 0.00e+00 a 0 251 253 0 234 3.936 1.298 1 T 4.904e+05 0.00e+00 a 0 251 261 0 235 7.926 1.880 1 T 9.417e+05 0.00e+00 a 0 249 253 0 237 0.984 1.888 1 T 2.873e+06 0.00e+00 a 0 254 253 0 238 0.900 1.884 1 T 2.546e+06 0.00e+00 a 0 263 253 0 239 1.919 1.494 1 T 1.504e+06 0.00e+00 a 0 253 260 0 240 1.308 3.890 1 T 3.917e+05 0.00e+00 a 0 96 87 0 241 1.015 4.036 1 T 5.478e+05 0.00e+00 a 0 6 3 0 242 4.027 1.252 1 T 2.021e+05 0.00e+00 a 0 3 12 0 243 4.018 2.010 1 T 3.063e+06 0.00e+00 a 0 3 5 0 244 1.609 2.008 1 T 2.040e+06 0.00e+00 a 0 13 5 0 245 1.293 1.985 1 T 1.988e+05 0.00e+00 a 0 12 5 0 246 0.988 2.011 1 T 3.119e+06 0.00e+00 a 0 15 5 0 248 1.838 4.087 1 T 1.021e+06 0.00e+00 a 0 170 167 0 249 4.021 1.932 1 T 2.000e+06 0.00e+00 a 0 61 64 0 250 3.939 1.971 1 T 1.318e+06 0.00e+00 a 0 199 202 0 251 7.477 4.033 1 T 2.636e+05 0.00e+00 a 0 106 108 0 252 7.700 4.140 1 T 3.853e+05 0.00e+00 a 0 223 225 0 253 7.922 3.942 1 T 7.948e+05 0.00e+00 a 0 249 251 0 254 7.808 4.005 1 T 9.543e+05 0.00e+00 a 0 128 130 0 255 7.694 2.066 1 T 1.385e+06 0.00e+00 a 0 223 229 0 256 8.472 3.927 1 T 7.036e+05 0.00e+00 a 0 187 189 0 257 7.781 4.014 1 T 1.031e+06 0.00e+00 a 0 128 130 0 258 8.478 1.876 1 T 9.660e+05 0.00e+00 a 0 187 170 0 261 7.468 1.543 1 T 2.272e+05 0.00e+00 a 0 106 114 0 262 8.121 1.966 1 T 1.247e+06 0.00e+00 a 0 59 64 0 263 4.019 8.443 1 T 4.827e+05 0.00e+00 a 0 130 187 0 264 8.084 7.794 1 T 1.120e+06 0.00e+00 a 0 59 85 0 265 7.470 7.797 1 T 7.951e+05 0.00e+00 a 0 106 85 0 266 7.778 7.478 1 T 8.455e+05 0.00e+00 a 0 128 106 0 267 8.096 7.701 1 T 7.967e+05 0.00e+00 a 0 197 223 0 268 7.716 8.104 1 T 8.689e+05 0.00e+00 a 0 223 197 0 269 4.067 7.477 1 T 6.727e+05 0.00e+00 a 0 108 106 0 270 4.021 7.475 1 T 6.892e+05 0.00e+00 a 0 61 106 0 271 4.170 7.474 1 T 2.545e+05 0.00e+00 a 0 39 106 0 272 4.029 8.218 1 T 1.892e+06 0.00e+00 a 0 3 22 0 273 3.996 8.046 1 T 1.013e+06 0.00e+00 a 0 140 165 0 274 4.033 8.057 1 T 1.239e+06 0.00e+00 a 0 108 165 0 275 4.002 8.073 1 T 1.607e+06 0.00e+00 a 0 140 197 0 276 3.931 8.076 1 T 7.509e+05 0.00e+00 a 0 189 197 0 277 2.004 7.799 1 T 2.104e+06 0.00e+00 a 0 89 85 0 278 1.549 7.802 1 T 1.012e+06 0.00e+00 a 0 131 128 0 281 0.966 7.776 1 T 4.497e+05 0.00e+00 a 0 90 85 0 282 0.873 7.897 1 T 2.660e+05 0.00e+00 a 0 263 249 0 284 1.952 7.701 1 T 8.674e+05 0.00e+00 a 0 202 223 0 286 3.867 3.221 1 T 4.238e+05 0.00e+00 a 0 87 151 0 287 1.497 4.018 1 T 2.413e+06 0.00e+00 a 0 190 130 0 288 4.014 1.496 1 T 2.293e+06 0.00e+00 a 0 130 190 0 289 3.015 1.530 1 T 7.002e+05 0.00e+00 a 0 240 232 0 290 3.025 1.635 1 T 5.892e+05 0.00e+00 a 0 75 67 0 291 3.028 1.777 1 T 1.040e+06 0.00e+00 a 0 240 235 0 293 3.072 0.966 1 T 6.487e+05 0.00e+00 a 0 26 99 0 295 7.474 1.814 1 T 8.991e+05 0.00e+00 a 0 106 112 0 296 7.477 1.992 1 T 6.954e+05 0.00e+00 a 0 106 89 0 298 7.792 1.542 1 T 1.571e+06 0.00e+00 a 0 128 131 0 302 8.091 2.002 1 T 1.724e+06 0.00e+00 a 0 59 63 0 303 7.909 2.067 1 T 5.991e+05 0.00e+00 a 0 249 229 0 304 8.104 1.611 1 T 1.250e+06 0.00e+00 a 0 59 45 0 305 7.712 1.718 1 T 4.965e+05 0.00e+00 a 0 223 236 0 307 8.478 1.628 1 T 6.760e+05 0.00e+00 a 0 37 45 0 309 8.474 1.826 1 T 1.275e+06 0.00e+00 a 0 187 169 0 311 8.219 4.035 1 T 1.354e+06 0.00e+00 a 0 22 3 0 313 8.114 3.926 1 T 1.127e+06 0.00e+00 a 0 270 251 0 314 7.698 3.926 1 T 4.533e+05 0.00e+00 a 0 223 199 0 315 8.467 4.016 1 T 4.268e+05 0.00e+00 a 0 37 3 0 316 8.078 4.072 1 T 6.185e+05 0.00e+00 a 0 165 167 0 317 7.470 3.870 1 T 2.236e+05 0.00e+00 a 0 106 87 0 319 8.473 3.071 1 T 2.554e+05 0.00e+00 a 0 37 26 0 320 8.479 2.915 1 T 2.489e+05 0.00e+00 a 0 37 27 0 321 8.469 2.010 1 T 3.342e+05 0.00e+00 a 0 37 5 0 323 1.524 3.014 1 T 1.137e+06 0.00e+00 a 0 232 239 0 326 1.980 3.055 1 T 3.735e+05 0.00e+00 a 0 64 75 0 327 1.774 3.065 1 T 8.068e+05 0.00e+00 a 0 71 75 0 328 2.064 4.129 1 T 9.312e+05 0.00e+00 a 0 229 225 0 329 1.528 4.133 1 T 5.110e+05 0.00e+00 a 0 232 167 0 330 1.839 8.474 1 T 1.651e+06 0.00e+00 a 0 170 187 0 332 1.836 8.229 1 T 4.229e+05 0.00e+00 a 0 42 22 0 334 1.979 7.478 1 T 6.967e+05 0.00e+00 a 0 89 106 0 335 3.079 6.860 1 T 2.302e+05 0.00e+00 a 0 26 33 0 336 3.878 7.470 1 T 1.872e+05 0.00e+00 a 0 87 106 0 337 3.884 2.000 1 T 1.623e+06 0.00e+00 a 0 87 89 0 338 3.049 1.997 1 T 3.345e+05 0.00e+00 a 0 76 63 0 339 1.831 1.008 1 T 4.100e+06 0.00e+00 a 0 71 46 0 340 1.604 0.963 1 T 5.358e+06 0.00e+00 a 0 45 46 0 341 1.612 1.304 1 T 2.689e+06 0.00e+00 a 0 13 12 0 342 1.284 0.961 1 T 5.481e+06 0.00e+00 a 0 261 254 0 343 0.968 1.263 1 T 2.122e+06 0.00e+00 a 0 254 261 0 344 1.304 1.610 1 T 2.592e+06 0.00e+00 a 0 12 13 0 345 0.976 1.313 1 T 1.539e+06 0.00e+00 a 0 90 96 0 348 1.299 7.787 1 T 1.999e+05 0.00e+00 a 0 96 85 0 349 8.144 7.150 1 T 2.993e+05 0.00e+00 a 0 270 0 0 350 8.149 6.930 1 T 1.945e+05 0.00e+00 a 0 270 0 0 351 6.923 7.140 1 T 1.646e+06 0.00e+00 a 0 0 0 0 352 7.146 6.930 1 T 2.010e+06 0.00e+00 a 0 0 0 0 353 7.144 8.152 1 T 2.244e+05 0.00e+00 a 0 0 270 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' 19.9947 Hz . . . 2357.61 . . 30941 1 2 . . C 13 C . 'not observed' 200.0000 Hz . . . 9379.65 . . 30941 1 stop_ save_