data_19250 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19250 _Entry.Title ; STRUCTURE OF LASSO PEPTIDE ASTEXIN3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-05-18 _Entry.Accession_date 2013-05-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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.Entry_ID 1 Mikhail Maksimov . O. . 19250 2 'A. James' Link . . . 19250 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19250 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ASTEXIN3 . 19250 'LASSO PEPTIDE' . 19250 NMR . 19250 'SIDECHAIN-TO-BACKBONE LINK' . 19250 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19250 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 155 19250 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-10-11 2013-05-18 update BMRB 'update entry citation' 19250 1 . . 2013-07-29 2013-05-18 original author 'original release' 19250 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2M8F 'BMRB Entry Tracking System' 19250 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19250 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23862624 _Citation.Full_citation . _Citation.Title 'Discovery and characterization of an isopeptidase that linearizes lasso peptides.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 135 _Citation.Journal_issue 32 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _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 12038 _Citation.Page_last 12047 _Citation.Year 2013 _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.Entry_ID _Citation_author.Citation_ID 1 Mikhail Maksimov . O. . 19250 1 2 'A. James' Link . . . 19250 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19250 _Assembly.ID 1 _Assembly.Name 'LASSO PEPTIDE ASTEXIN3' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 ASTEXIN3 1 $ASTEXIN3 A . yes native no no . . . 19250 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 peptide single . 1 . 1 GLY 1 1 N . 1 . 1 ASP 9 9 CG . . . . . . . . . . 19250 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ASTEXIN3 _Entity.Sf_category entity _Entity.Sf_framecode ASTEXIN3 _Entity.Entry_ID 19250 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ASTEXIN3 _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 ; GPTPMVGLDSVSGQYWDQHA PLAD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2542.775 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 25783 . LASSO_PEPTIDE_ASTEXIN3 . . . . . 100.00 24 100.00 100.00 1.41e-07 . . . . 19250 1 2 no PDB 2M8F . "Structure Of Lasso Peptide Astexin3" . . . . . 100.00 24 100.00 100.00 1.41e-07 . . . . 19250 1 3 no PDB 2N6V . "Solution Study Of Astexin3" . . . . . 100.00 24 100.00 100.00 1.41e-07 . . . . 19250 1 4 no GB ADU14098 . "hypothetical protein Astex_2447 [Asticcacaulis excentricus CB 48]" . . . . . 100.00 49 100.00 100.00 4.71e-08 . . . . 19250 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 19250 1 2 . PRO . 19250 1 3 . THR . 19250 1 4 . PRO . 19250 1 5 . MET . 19250 1 6 . VAL . 19250 1 7 . GLY . 19250 1 8 . LEU . 19250 1 9 . ASP . 19250 1 10 . SER . 19250 1 11 . VAL . 19250 1 12 . SER . 19250 1 13 . GLY . 19250 1 14 . GLN . 19250 1 15 . TYR . 19250 1 16 . TRP . 19250 1 17 . ASP . 19250 1 18 . GLN . 19250 1 19 . HIS . 19250 1 20 . ALA . 19250 1 21 . PRO . 19250 1 22 . LEU . 19250 1 23 . ALA . 19250 1 24 . ASP . 19250 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 19250 1 . PRO 2 2 19250 1 . THR 3 3 19250 1 . PRO 4 4 19250 1 . MET 5 5 19250 1 . VAL 6 6 19250 1 . GLY 7 7 19250 1 . LEU 8 8 19250 1 . ASP 9 9 19250 1 . SER 10 10 19250 1 . VAL 11 11 19250 1 . SER 12 12 19250 1 . GLY 13 13 19250 1 . GLN 14 14 19250 1 . TYR 15 15 19250 1 . TRP 16 16 19250 1 . ASP 17 17 19250 1 . GLN 18 18 19250 1 . HIS 19 19 19250 1 . ALA 20 20 19250 1 . PRO 21 21 19250 1 . LEU 22 22 19250 1 . ALA 23 23 19250 1 . ASP 24 24 19250 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 19250 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $ASTEXIN3 . 78587 organism . 'ASTICCACAULIS EXCENTRICUS' 'ASTICCACAULIS EXCENTRICUS' . . BACTERIA . ASTICCACAULIS EXCENTRICUS CB48 . . . . . . . . . . . . . . . 'ACCESSION\: YP_004088249' . . . . 19250 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 19250 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $ASTEXIN3 . 'recombinant technology' 'ESCHERICHIA COLI' BACTERIA . . ESCHERICHIA COLI BL21 . . . . . . . . . . . . PLASMID . . PASK-75 . . . . . . 19250 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 19250 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system DMSO _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 ASTEXIN3 'natural abundance' . . 1 $ASTEXIN3 . . 16.25 . . mg/mL . . . . 19250 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 19250 _Sample_condition_list.ID 1 _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 temperature 295 . K 19250 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19250 _Software.ID 1 _Software.Name CYANA _Software.Version 6.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19250 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19250 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19250 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Ponder . . 19250 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19250 2 stop_ save_ save_MESTRENOVA _Software.Sf_category software _Software.Sf_framecode MESTRENOVA _Software.Entry_ID 19250 _Software.ID 3 _Software.Name MESTRENOVA _Software.Version 7.0.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'MestreLab Research, S.S.L., Santiago de Compostella, Spain' . . 19250 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19250 3 stop_ save_ save_TINKER _Software.Sf_category software _Software.Sf_framecode TINKER _Software.Entry_ID 19250 _Software.ID 4 _Software.Name TINKER _Software.Version 6.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Ponder . . 19250 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19250 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19250 _NMR_spectrometer.ID 1 _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 19250 _NMR_spectrometer_list.ID 1 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 spectrometer_1 BRUKER AVANCE-III . 500 . . . 19250 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 19250 _Experiment_list.ID 1 _Experiment_list.Details 'THIS STRUCTURE WAS DETERMINED USING STANDARD 2D HOMONUCLEAR TECHNIQUES.' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D TOCSY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19250 1 2 '2D NOESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19250 1 3 '2D COSY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19250 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19250 _Chem_shift_reference.ID 1 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DMSO-d6 'methyl protons' . . . . ppm 2.51 internal direct 1 . . . . . . . . . 19250 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19250 _Assigned_chem_shift_list.ID 1 _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 $chemical_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 TOCSY' . . . 19250 1 2 '2D NOESY' . . . 19250 1 3 '2D COSY' . . . 19250 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY H H 1 7.48 0.03 . 1 . . . A 1 GLY H1 . 19250 1 2 . 1 1 1 1 GLY HA2 H 1 3.96 0.02 . 2 . . . A 1 GLY HA2 . 19250 1 3 . 1 1 1 1 GLY HA3 H 1 4.00 0.02 . 2 . . . A 1 GLY HA3 . 19250 1 4 . 1 1 2 2 PRO HA H 1 4.44 0.04 . 1 . . . A 2 PRO HA . 19250 1 5 . 1 1 2 2 PRO HB2 H 1 2.09 0.02 . 2 . . . A 2 PRO HB2 . 19250 1 6 . 1 1 2 2 PRO HB3 H 1 2.23 0.03 . 2 . . . A 2 PRO HB3 . 19250 1 7 . 1 1 2 2 PRO HG2 H 1 1.91 0.04 . 2 . . . A 2 PRO HG2 . 19250 1 8 . 1 1 2 2 PRO HG3 H 1 1.97 0.05 . 2 . . . A 2 PRO HG3 . 19250 1 9 . 1 1 2 2 PRO HD2 H 1 3.70 0.03 . 1 . . . A 2 PRO HD2 . 19250 1 10 . 1 1 2 2 PRO HD3 H 1 3.70 0.03 . 1 . . . A 2 PRO HD3 . 19250 1 11 . 1 1 3 3 THR H H 1 7.82 0.02 . 1 . . . A 3 THR H . 19250 1 12 . 1 1 3 3 THR HA H 1 4.63 0.02 . 1 . . . A 3 THR HA . 19250 1 13 . 1 1 3 3 THR HB H 1 4.23 0.03 . 1 . . . A 3 THR HB . 19250 1 14 . 1 1 3 3 THR HG1 H 1 4.97 0.03 . 1 . . . A 3 THR HG1 . 19250 1 15 . 1 1 3 3 THR HG21 H 1 1.07 0.03 . 1 . . . A 3 THR HG21 . 19250 1 16 . 1 1 3 3 THR HG22 H 1 1.07 0.03 . 1 . . . A 3 THR HG22 . 19250 1 17 . 1 1 3 3 THR HG23 H 1 1.07 0.03 . 1 . . . A 3 THR HG23 . 19250 1 18 . 1 1 4 4 PRO HA H 1 4.44 0.04 . 1 . . . A 4 PRO HA . 19250 1 19 . 1 1 4 4 PRO HB2 H 1 2.09 0.05 . 1 . . . A 4 PRO HB2 . 19250 1 20 . 1 1 4 4 PRO HB3 H 1 2.09 0.05 . 1 . . . A 4 PRO HB3 . 19250 1 21 . 1 1 4 4 PRO HG2 H 1 1.87 0.03 . 2 . . . A 4 PRO HG2 . 19250 1 22 . 1 1 4 4 PRO HG3 H 1 1.97 0.04 . 2 . . . A 4 PRO HG3 . 19250 1 23 . 1 1 4 4 PRO HD2 H 1 3.79 0.04 . 1 . . . A 4 PRO HD2 . 19250 1 24 . 1 1 4 4 PRO HD3 H 1 3.79 0.04 . 1 . . . A 4 PRO HD3 . 19250 1 25 . 1 1 5 5 MET H H 1 7.93 0.03 . 1 . . . A 5 MET H . 19250 1 26 . 1 1 5 5 MET HA H 1 4.50 0.03 . 1 . . . A 5 MET HA . 19250 1 27 . 1 1 5 5 MET HB2 H 1 1.84 0.02 . 1 . . . A 5 MET HB2 . 19250 1 28 . 1 1 5 5 MET HB3 H 1 1.84 0.02 . 1 . . . A 5 MET HB3 . 19250 1 29 . 1 1 5 5 MET HG2 H 1 2.28 0.03 . 1 . . . A 5 MET HG2 . 19250 1 30 . 1 1 5 5 MET HG3 H 1 2.28 0.03 . 1 . . . A 5 MET HG3 . 19250 1 31 . 1 1 5 5 MET HE1 H 1 1.69 0.03 . 1 . . . A 5 MET HE1 . 19250 1 32 . 1 1 5 5 MET HE2 H 1 1.69 0.03 . 1 . . . A 5 MET HE2 . 19250 1 33 . 1 1 5 5 MET HE3 H 1 1.69 0.03 . 1 . . . A 5 MET HE3 . 19250 1 34 . 1 1 6 6 VAL H H 1 8.35 0.03 . 1 . . . A 6 VAL H . 19250 1 35 . 1 1 6 6 VAL HA H 1 4.13 0.03 . 1 . . . A 6 VAL HA . 19250 1 36 . 1 1 6 6 VAL HB H 1 1.95 0.04 . 1 . . . A 6 VAL HB . 19250 1 37 . 1 1 6 6 VAL HG11 H 1 0.93 0.04 . 1 . . . A 6 VAL HG11 . 19250 1 38 . 1 1 6 6 VAL HG12 H 1 0.93 0.04 . 1 . . . A 6 VAL HG12 . 19250 1 39 . 1 1 6 6 VAL HG13 H 1 0.93 0.04 . 1 . . . A 6 VAL HG13 . 19250 1 40 . 1 1 6 6 VAL HG21 H 1 0.93 0.04 . 1 . . . A 6 VAL HG21 . 19250 1 41 . 1 1 6 6 VAL HG22 H 1 0.93 0.04 . 1 . . . A 6 VAL HG22 . 19250 1 42 . 1 1 6 6 VAL HG23 H 1 0.93 0.04 . 1 . . . A 6 VAL HG23 . 19250 1 43 . 1 1 7 7 GLY H H 1 7.21 0.04 . 1 . . . A 7 GLY H . 19250 1 44 . 1 1 7 7 GLY HA2 H 1 3.59 0.02 . 2 . . . A 7 GLY HA2 . 19250 1 45 . 1 1 7 7 GLY HA3 H 1 3.70 0.02 . 2 . . . A 7 GLY HA3 . 19250 1 46 . 1 1 8 8 LEU HA H 1 4.46 0.04 . 1 . . . A 8 LEU HA . 19250 1 47 . 1 1 8 8 LEU HB2 H 1 1.33 0.03 . 2 . . . A 8 LEU HB2 . 19250 1 48 . 1 1 8 8 LEU HB3 H 1 1.56 0.05 . 2 . . . A 8 LEU HB3 . 19250 1 49 . 1 1 8 8 LEU HG H 1 1.43 0.03 . 1 . . . A 8 LEU HG . 19250 1 50 . 1 1 8 8 LEU HD11 H 1 0.84 0.04 . 1 . . . A 8 LEU HD11 . 19250 1 51 . 1 1 8 8 LEU HD12 H 1 0.84 0.04 . 1 . . . A 8 LEU HD12 . 19250 1 52 . 1 1 8 8 LEU HD13 H 1 0.84 0.04 . 1 . . . A 8 LEU HD13 . 19250 1 53 . 1 1 8 8 LEU HD21 H 1 0.84 0.04 . 1 . . . A 8 LEU HD21 . 19250 1 54 . 1 1 8 8 LEU HD22 H 1 0.84 0.04 . 1 . . . A 8 LEU HD22 . 19250 1 55 . 1 1 8 8 LEU HD23 H 1 0.84 0.04 . 1 . . . A 8 LEU HD23 . 19250 1 56 . 1 1 9 9 ASP H H 1 8.02 0.03 . 1 . . . A 9 ASP H . 19250 1 57 . 1 1 9 9 ASP HA H 1 4.45 0.05 . 1 . . . A 9 ASP HA . 19250 1 58 . 1 1 9 9 ASP HB2 H 1 3.16 0.04 . 2 . . . A 9 ASP HB2 . 19250 1 59 . 1 1 9 9 ASP HB3 H 1 2.74 0.04 . 2 . . . A 9 ASP HB3 . 19250 1 60 . 1 1 10 10 SER H H 1 7.33 0.03 . 1 . . . A 10 SER H . 19250 1 61 . 1 1 10 10 SER HA H 1 4.22 0.04 . 1 . . . A 10 SER HA . 19250 1 62 . 1 1 10 10 SER HB2 H 1 3.41 0.02 . 1 . . . A 10 SER HB2 . 19250 1 63 . 1 1 10 10 SER HB3 H 1 3.41 0.02 . 1 . . . A 10 SER HB3 . 19250 1 64 . 1 1 11 11 VAL H H 1 8.37 0.05 . 1 . . . A 11 VAL H . 19250 1 65 . 1 1 11 11 VAL HA H 1 4.03 0.04 . 1 . . . A 11 VAL HA . 19250 1 66 . 1 1 11 11 VAL HB H 1 2.05 0.05 . 1 . . . A 11 VAL HB . 19250 1 67 . 1 1 11 11 VAL HG11 H 1 0.92 0.04 . 1 . . . A 11 VAL HG11 . 19250 1 68 . 1 1 11 11 VAL HG12 H 1 0.92 0.04 . 1 . . . A 11 VAL HG12 . 19250 1 69 . 1 1 11 11 VAL HG13 H 1 0.92 0.04 . 1 . . . A 11 VAL HG13 . 19250 1 70 . 1 1 11 11 VAL HG21 H 1 0.92 0.04 . 1 . . . A 11 VAL HG21 . 19250 1 71 . 1 1 11 11 VAL HG22 H 1 0.92 0.04 . 1 . . . A 11 VAL HG22 . 19250 1 72 . 1 1 11 11 VAL HG23 H 1 0.92 0.04 . 1 . . . A 11 VAL HG23 . 19250 1 73 . 1 1 12 12 SER H H 1 7.37 0.03 . 1 . . . A 12 SER H . 19250 1 74 . 1 1 12 12 SER HA H 1 4.21 0.03 . 1 . . . A 12 SER HA . 19250 1 75 . 1 1 12 12 SER HB2 H 1 3.49 0.03 . 2 . . . A 12 SER HB2 . 19250 1 76 . 1 1 12 12 SER HB3 H 1 3.66 0.06 . 2 . . . A 12 SER HB3 . 19250 1 77 . 1 1 13 13 GLY H H 1 8.15 0.03 . 1 . . . A 13 GLY H . 19250 1 78 . 1 1 13 13 GLY HA2 H 1 3.79 0.06 . 2 . . . A 13 GLY HA2 . 19250 1 79 . 1 1 13 13 GLY HA3 H 1 4.13 0.03 . 2 . . . A 13 GLY HA3 . 19250 1 80 . 1 1 14 14 GLN HA H 1 4.34 0.04 . 1 . . . A 14 GLN HA . 19250 1 81 . 1 1 14 14 GLN HB2 H 1 1.57 0.03 . 2 . . . A 14 GLN HB2 . 19250 1 82 . 1 1 14 14 GLN HB3 H 1 1.69 0.05 . 2 . . . A 14 GLN HB3 . 19250 1 83 . 1 1 14 14 GLN HG2 H 1 2.23 0.04 . 1 . . . A 14 GLN HG2 . 19250 1 84 . 1 1 14 14 GLN HG3 H 1 2.23 0.04 . 1 . . . A 14 GLN HG3 . 19250 1 85 . 1 1 14 14 GLN HE21 H 1 6.95 0.04 . 2 . . . A 14 GLN HE21 . 19250 1 86 . 1 1 14 14 GLN HE22 H 1 6.51 0.03 . 2 . . . A 14 GLN HE22 . 19250 1 87 . 1 1 15 15 TYR H H 1 7.18 0.03 . 1 . . . A 15 TYR H . 19250 1 88 . 1 1 15 15 TYR HA H 1 4.89 0.04 . 1 . . . A 15 TYR HA . 19250 1 89 . 1 1 15 15 TYR HB2 H 1 1.92 0.04 . 2 . . . A 15 TYR HB2 . 19250 1 90 . 1 1 15 15 TYR HB3 H 1 1.99 0.03 . 2 . . . A 15 TYR HB3 . 19250 1 91 . 1 1 15 15 TYR HD1 H 1 6.77 0.02 . 3 . . . A 15 TYR HD1 . 19250 1 92 . 1 1 15 15 TYR HD2 H 1 6.77 0.02 . 3 . . . A 15 TYR HD2 . 19250 1 93 . 1 1 15 15 TYR HE1 H 1 6.77 0.02 . 3 . . . A 15 TYR HE1 . 19250 1 94 . 1 1 15 15 TYR HE2 H 1 6.77 0.02 . 3 . . . A 15 TYR HE2 . 19250 1 95 . 1 1 15 15 TYR HH H 1 8.92 0.06 . 1 . . . A 15 TYR HH . 19250 1 96 . 1 1 16 16 TRP H H 1 8.19 0.04 . 1 . . . A 16 TRP H . 19250 1 97 . 1 1 16 16 TRP HA H 1 4.44 0.03 . 1 . . . A 16 TRP HA . 19250 1 98 . 1 1 16 16 TRP HB2 H 1 2.93 0.04 . 2 . . . A 16 TRP HB2 . 19250 1 99 . 1 1 16 16 TRP HB3 H 1 3.46 0.03 . 2 . . . A 16 TRP HB3 . 19250 1 100 . 1 1 16 16 TRP HD1 H 1 7.31 0.02 . 1 . . . A 16 TRP HD1 . 19250 1 101 . 1 1 16 16 TRP HE3 H 1 7.81 0.03 . 1 . . . A 16 TRP HE3 . 19250 1 102 . 1 1 16 16 TRP HZ2 H 1 7.27 0.03 . 1 . . . A 16 TRP HZ2 . 19250 1 103 . 1 1 16 16 TRP HZ3 H 1 6.95 0.04 . 1 . . . A 16 TRP HZ3 . 19250 1 104 . 1 1 16 16 TRP HH2 H 1 7.02 0.04 . 1 . . . A 16 TRP HH2 . 19250 1 105 . 1 1 17 17 ASP H H 1 7.56 0.03 . 1 . . . A 17 ASP H . 19250 1 106 . 1 1 17 17 ASP HA H 1 4.50 0.02 . 1 . . . A 17 ASP HA . 19250 1 107 . 1 1 17 17 ASP HB2 H 1 2.72 0.05 . 2 . . . A 17 ASP HB2 . 19250 1 108 . 1 1 17 17 ASP HB3 H 1 2.82 0.05 . 2 . . . A 17 ASP HB3 . 19250 1 109 . 1 1 18 18 GLN H H 1 7.62 0.04 . 1 . . . A 18 GLN H . 19250 1 110 . 1 1 18 18 GLN HA H 1 3.95 0.03 . 1 . . . A 18 GLN HA . 19250 1 111 . 1 1 18 18 GLN HB2 H 1 1.72 0.03 . 2 . . . A 18 GLN HB2 . 19250 1 112 . 1 1 18 18 GLN HB3 H 1 1.77 0.04 . 2 . . . A 18 GLN HB3 . 19250 1 113 . 1 1 18 18 GLN HG2 H 1 2.04 0.04 . 1 . . . A 18 GLN HG2 . 19250 1 114 . 1 1 18 18 GLN HG3 H 1 2.04 0.04 . 1 . . . A 18 GLN HG3 . 19250 1 115 . 1 1 18 18 GLN HE21 H 1 7.36 0.04 . 2 . . . A 18 GLN HE21 . 19250 1 116 . 1 1 18 18 GLN HE22 H 1 7.00 0.04 . 2 . . . A 18 GLN HE22 . 19250 1 117 . 1 1 19 19 HIS H H 1 8.09 0.04 . 1 . . . A 19 HIS H . 19250 1 118 . 1 1 19 19 HIS HA H 1 4.54 0.03 . 1 . . . A 19 HIS HA . 19250 1 119 . 1 1 19 19 HIS HB2 H 1 3.00 0.06 . 1 . . . A 19 HIS HB2 . 19250 1 120 . 1 1 19 19 HIS HB3 H 1 3.00 0.06 . 1 . . . A 19 HIS HB3 . 19250 1 121 . 1 1 19 19 HIS HD1 H 1 10.80 0.03 . 1 . . . A 19 HIS HD1 . 19250 1 122 . 1 1 19 19 HIS HD2 H 1 7.02 0.02 . 1 . . . A 19 HIS HD2 . 19250 1 123 . 1 1 19 19 HIS HE1 H 1 7.32 0.05 . 1 . . . A 19 HIS HE1 . 19250 1 124 . 1 1 20 20 ALA H H 1 8.23 0.04 . 1 . . . A 20 ALA H . 19250 1 125 . 1 1 20 20 ALA HA H 1 4.48 0.04 . 1 . . . A 20 ALA HA . 19250 1 126 . 1 1 20 20 ALA HB1 H 1 1.23 0.04 . 1 . . . A 20 ALA HB1 . 19250 1 127 . 1 1 20 20 ALA HB2 H 1 1.23 0.04 . 1 . . . A 20 ALA HB2 . 19250 1 128 . 1 1 20 20 ALA HB3 H 1 1.23 0.04 . 1 . . . A 20 ALA HB3 . 19250 1 129 . 1 1 21 21 PRO HA H 1 4.35 0.02 . 1 . . . A 21 PRO HA . 19250 1 130 . 1 1 21 21 PRO HB2 H 1 2.03 0.03 . 1 . . . A 21 PRO HB2 . 19250 1 131 . 1 1 21 21 PRO HB3 H 1 2.03 0.03 . 1 . . . A 21 PRO HB3 . 19250 1 132 . 1 1 21 21 PRO HG2 H 1 1.87 0.04 . 1 . . . A 21 PRO HG2 . 19250 1 133 . 1 1 21 21 PRO HG3 H 1 1.87 0.04 . 1 . . . A 21 PRO HG3 . 19250 1 134 . 1 1 21 21 PRO HD2 H 1 3.56 0.05 . 1 . . . A 21 PRO HD2 . 19250 1 135 . 1 1 21 21 PRO HD3 H 1 3.56 0.05 . 1 . . . A 21 PRO HD3 . 19250 1 136 . 1 1 22 22 LEU H H 1 7.89 0.02 . 1 . . . A 22 LEU H . 19250 1 137 . 1 1 22 22 LEU HA H 1 4.25 0.02 . 1 . . . A 22 LEU HA . 19250 1 138 . 1 1 22 22 LEU HB2 H 1 1.46 0.05 . 1 . . . A 22 LEU HB2 . 19250 1 139 . 1 1 22 22 LEU HB3 H 1 1.46 0.05 . 1 . . . A 22 LEU HB3 . 19250 1 140 . 1 1 22 22 LEU HG H 1 1.62 0.03 . 1 . . . A 22 LEU HG . 19250 1 141 . 1 1 22 22 LEU HD11 H 1 0.85 0.03 . 1 . . . A 22 LEU HD11 . 19250 1 142 . 1 1 22 22 LEU HD12 H 1 0.85 0.03 . 1 . . . A 22 LEU HD12 . 19250 1 143 . 1 1 22 22 LEU HD13 H 1 0.85 0.03 . 1 . . . A 22 LEU HD13 . 19250 1 144 . 1 1 22 22 LEU HD21 H 1 0.85 0.03 . 1 . . . A 22 LEU HD21 . 19250 1 145 . 1 1 22 22 LEU HD22 H 1 0.85 0.03 . 1 . . . A 22 LEU HD22 . 19250 1 146 . 1 1 22 22 LEU HD23 H 1 0.85 0.03 . 1 . . . A 22 LEU HD23 . 19250 1 147 . 1 1 23 23 ALA H H 1 7.88 0.03 . 1 . . . A 23 ALA H . 19250 1 148 . 1 1 23 23 ALA HA H 1 4.26 0.02 . 1 . . . A 23 ALA HA . 19250 1 149 . 1 1 23 23 ALA HB1 H 1 1.21 0.03 . 1 . . . A 23 ALA HB1 . 19250 1 150 . 1 1 23 23 ALA HB2 H 1 1.21 0.03 . 1 . . . A 23 ALA HB2 . 19250 1 151 . 1 1 23 23 ALA HB3 H 1 1.21 0.03 . 1 . . . A 23 ALA HB3 . 19250 1 152 . 1 1 24 24 ASP H H 1 8.13 0.02 . 1 . . . A 24 ASP H . 19250 1 153 . 1 1 24 24 ASP HA H 1 4.52 0.02 . 1 . . . A 24 ASP HA . 19250 1 154 . 1 1 24 24 ASP HB2 H 1 2.60 0.03 . 2 . . . A 24 ASP HB2 . 19250 1 155 . 1 1 24 24 ASP HB3 H 1 2.67 0.02 . 2 . . . A 24 ASP HB3 . 19250 1 stop_ save_