data_18481 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18481 _Entry.Title ; STRUCTURE OF LASSO PEPTIDE ASTEXIN1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-05-25 _Entry.Accession_date 2012-05-25 _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 M. Maksimov . O. . 18481 2 A. Link . J. . 18481 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' . 18481 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ASTEXIN1 . 18481 'LASSO PEPTIDE' . 18481 NMR . 18481 'SIDECHAIN-TO-BACKBONE LINK' . 18481 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18481 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 159 18481 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 . . 2013-02-08 2012-05-25 update BMRB 'update entry citation' 18481 1 . . 2012-09-04 2012-05-25 original author 'original release' 18481 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LTI 'BMRB Entry Tracking System' 18481 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18481 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22949633 _Citation.Full_citation . _Citation.Title 'Precursor-centric genome-mining approach for lasso peptide discovery.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 109 _Citation.Journal_issue 38 _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 15223 _Citation.Page_last 15228 _Citation.Year 2012 _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. . 18481 1 2 Istvan Pelczer . . . 18481 1 3 'A. James' Link . . . 18481 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18481 _Assembly.ID 1 _Assembly.Name ASTEXIN1 _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 ASTEXIN1 1 $ASTEXIN1 A . yes native no no . . . 18481 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ASTEXIN1 _Entity.Sf_category entity _Entity.Sf_framecode ASTEXIN1 _Entity.Entry_ID 18481 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ASTEXIN1 _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 ; GLSQGVEPDIGQTYFEESRI NQD ; _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 23 _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 2583.721 _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 18948 . ASTEXIN-1(19) . . . . . 82.61 19 100.00 100.00 1.89e-03 . . . . 18481 1 2 no BMRB 25754 . LASSO_PEPTIDE_ASTEXIN1 . . . . . 100.00 23 100.00 100.00 1.83e-06 . . . . 18481 1 3 no PDB 2LTI . "Structure Of Lasso Peptide Astexin1" . . . . . 100.00 23 100.00 100.00 1.83e-06 . . . . 18481 1 4 no PDB 2M37 . "Structure Of Lasso Peptide Astexin-1" . . . . . 82.61 19 100.00 100.00 1.89e-03 . . . . 18481 1 5 no PDB 2N68 . "Solution Study Of Astexin1" . . . . . 100.00 23 100.00 100.00 1.83e-06 . . . . 18481 1 6 no GB ADU13884 . "hypothetical protein Astex_2228 [Asticcacaulis excentricus CB 48]" . . . . . 100.00 51 100.00 100.00 6.83e-07 . . . . 18481 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 . 18481 1 2 . LEU . 18481 1 3 . SER . 18481 1 4 . GLN . 18481 1 5 . GLY . 18481 1 6 . VAL . 18481 1 7 . GLU . 18481 1 8 . PRO . 18481 1 9 . ASP . 18481 1 10 . ILE . 18481 1 11 . GLY . 18481 1 12 . GLN . 18481 1 13 . THR . 18481 1 14 . TYR . 18481 1 15 . PHE . 18481 1 16 . GLU . 18481 1 17 . GLU . 18481 1 18 . SER . 18481 1 19 . ARG . 18481 1 20 . ILE . 18481 1 21 . ASN . 18481 1 22 . GLN . 18481 1 23 . ASP . 18481 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 18481 1 . LEU 2 2 18481 1 . SER 3 3 18481 1 . GLN 4 4 18481 1 . GLY 5 5 18481 1 . VAL 6 6 18481 1 . GLU 7 7 18481 1 . PRO 8 8 18481 1 . ASP 9 9 18481 1 . ILE 10 10 18481 1 . GLY 11 11 18481 1 . GLN 12 12 18481 1 . THR 13 13 18481 1 . TYR 14 14 18481 1 . PHE 15 15 18481 1 . GLU 16 16 18481 1 . GLU 17 17 18481 1 . SER 18 18 18481 1 . ARG 19 19 18481 1 . ILE 20 20 18481 1 . ASN 21 21 18481 1 . GLN 22 22 18481 1 . ASP 23 23 18481 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 18481 _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 $ASTEXIN1 . 78587 organism . 'ASTICCACAULIS EXCENTRICUS' a-proteobacteria . . Bacteria . ASTICCACAULIS EXCENTRICUS CB48 . . . . . . . . . . . . . . . 'ACCESSION\: YP_004088035' . . . . 18481 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 18481 _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 $ASTEXIN1 . 'recombinant technology' 'ESCHERICHIA COLI' BACTERIA . . ESCHERICHIA COLI BL21 . . . . . . . . . . . . PLASMID . . PASK-75 . . . . . . 18481 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 18481 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '4.4 MG/ML OF ASTEXIN1' _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 ASTEXIN1 'natural abundance' . . 1 $ASTEXIN1 . . 4.4 . . mg/mL . . . . 18481 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 18481 _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 pressure 1 . atm 18481 1 temperature 295 . K 18481 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA_TINKER _Software.Sf_category software _Software.Sf_framecode CYANA_TINKER _Software.Entry_ID 18481 _Software.ID 1 _Software.Name CYANA_TINKER _Software.Version '2.1, 6.0' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'GUNTERT, P. (CYANA), PONDER, J. (TINKER)' . . 18481 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18481 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18481 _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 'Bruker Biospin' . . 18481 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18481 2 stop_ save_ save_MESTRENOVA _Software.Sf_category software _Software.Sf_framecode MESTRENOVA _Software.Entry_ID 18481 _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' . . 18481 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18481 3 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 18481 _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 18481 _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 . . . 18481 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 18481 _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 . . . . . . . . . . . . . . . . 18481 1 2 '2D NOESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18481 1 3 '2D COSY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18481 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 18481 _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 2.50 internal indirect 1.000000000 . . . . . . . . . 18481 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 18481 _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' . . . 18481 1 2 '2D NOESY' . . . 18481 1 3 '2D COSY' . . . 18481 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 HA2 H 1 3.687 0.007 . 2 . . . A 1 GLY HA2 . 18481 1 2 . 1 1 1 1 GLY HA3 H 1 3.884 0.013 . 2 . . . A 1 GLY HA3 . 18481 1 3 . 1 1 1 1 GLY H H 1 8.224 0.003 . 1 . . . A 1 GLY H1 . 18481 1 4 . 1 1 2 2 LEU H H 1 8.093 0.002 . 1 . . . A 2 LEU H . 18481 1 5 . 1 1 2 2 LEU HA H 1 4.343 0.005 . 1 . . . A 2 LEU HA . 18481 1 6 . 1 1 2 2 LEU HB2 H 1 1.568 0.013 . 2 . . . A 2 LEU HB2 . 18481 1 7 . 1 1 2 2 LEU HB3 H 1 1.504 0.014 . 2 . . . A 2 LEU HB3 . 18481 1 8 . 1 1 2 2 LEU HD11 H 1 0.867 0.015 . 2 . . . A 2 LEU HD11 . 18481 1 9 . 1 1 2 2 LEU HD12 H 1 0.867 0.015 . 2 . . . A 2 LEU HD12 . 18481 1 10 . 1 1 2 2 LEU HD13 H 1 0.867 0.015 . 2 . . . A 2 LEU HD13 . 18481 1 11 . 1 1 2 2 LEU HD21 H 1 0.867 0.015 . 2 . . . A 2 LEU HD21 . 18481 1 12 . 1 1 2 2 LEU HD22 H 1 0.867 0.015 . 2 . . . A 2 LEU HD22 . 18481 1 13 . 1 1 2 2 LEU HD23 H 1 0.867 0.015 . 2 . . . A 2 LEU HD23 . 18481 1 14 . 1 1 3 3 SER H H 1 7.783 0.002 . 1 . . . A 3 SER H . 18481 1 15 . 1 1 3 3 SER HA H 1 4.275 0.005 . 1 . . . A 3 SER HA . 18481 1 16 . 1 1 3 3 SER HB2 H 1 3.591 0.012 . 2 . . . A 3 SER HB2 . 18481 1 17 . 1 1 3 3 SER HB3 H 1 3.645 0.014 . 2 . . . A 3 SER HB3 . 18481 1 18 . 1 1 3 3 SER HG H 1 4.963 0.009 . 1 . . . A 3 SER HG . 18481 1 19 . 1 1 4 4 GLN H H 1 7.962 0.004 . 1 . . . A 4 GLN H . 18481 1 20 . 1 1 4 4 GLN HA H 1 4.260 0.006 . 1 . . . A 4 GLN HA . 18481 1 21 . 1 1 4 4 GLN HB2 H 1 1.809 0.029 . 2 . . . A 4 GLN HB2 . 18481 1 22 . 1 1 4 4 GLN HB3 H 1 1.903 0.023 . 2 . . . A 4 GLN HB3 . 18481 1 23 . 1 1 4 4 GLN HG2 H 1 2.120 0.033 . 2 . . . A 4 GLN HG2 . 18481 1 24 . 1 1 4 4 GLN HG3 H 1 2.120 0.033 . 2 . . . A 4 GLN HG3 . 18481 1 25 . 1 1 4 4 GLN HE21 H 1 7.277 0.015 . 2 . . . A 4 GLN HE21 . 18481 1 26 . 1 1 4 4 GLN HE22 H 1 6.853 0.007 . 2 . . . A 4 GLN HE22 . 18481 1 27 . 1 1 5 5 GLY H H 1 8.187 0.002 . 1 . . . A 5 GLY H . 18481 1 28 . 1 1 5 5 GLY HA2 H 1 3.757 0.008 . 2 . . . A 5 GLY HA2 . 18481 1 29 . 1 1 5 5 GLY HA3 H 1 3.904 0.010 . 2 . . . A 5 GLY HA3 . 18481 1 30 . 1 1 6 6 VAL H H 1 7.789 0.004 . 1 . . . A 6 VAL H . 18481 1 31 . 1 1 6 6 VAL HA H 1 4.134 0.004 . 1 . . . A 6 VAL HA . 18481 1 32 . 1 1 6 6 VAL HB H 1 2.160 0.010 . 1 . . . A 6 VAL HB . 18481 1 33 . 1 1 6 6 VAL HG11 H 1 0.844 0.009 . 2 . . . A 6 VAL HG11 . 18481 1 34 . 1 1 6 6 VAL HG12 H 1 0.844 0.009 . 2 . . . A 6 VAL HG12 . 18481 1 35 . 1 1 6 6 VAL HG13 H 1 0.844 0.009 . 2 . . . A 6 VAL HG13 . 18481 1 36 . 1 1 6 6 VAL HG21 H 1 0.844 0.009 . 2 . . . A 6 VAL HG21 . 18481 1 37 . 1 1 6 6 VAL HG22 H 1 0.844 0.009 . 2 . . . A 6 VAL HG22 . 18481 1 38 . 1 1 6 6 VAL HG23 H 1 0.844 0.009 . 2 . . . A 6 VAL HG23 . 18481 1 39 . 1 1 7 7 GLU H H 1 7.693 0.003 . 1 . . . A 7 GLU H . 18481 1 40 . 1 1 7 7 GLU HA H 1 4.560 0.004 . 1 . . . A 7 GLU HA . 18481 1 41 . 1 1 7 7 GLU HB2 H 1 1.700 0.015 . 2 . . . A 7 GLU HB2 . 18481 1 42 . 1 1 7 7 GLU HB3 H 1 1.923 0.009 . 2 . . . A 7 GLU HB3 . 18481 1 43 . 1 1 7 7 GLU HG2 H 1 2.310 0.010 . 2 . . . A 7 GLU HG2 . 18481 1 44 . 1 1 7 7 GLU HG3 H 1 2.310 0.010 . 2 . . . A 7 GLU HG3 . 18481 1 45 . 1 1 8 8 PRO HA H 1 4.334 0.006 . 1 . . . A 8 PRO HA . 18481 1 46 . 1 1 8 8 PRO HB2 H 1 2.081 0.011 . 2 . . . A 8 PRO HB2 . 18481 1 47 . 1 1 8 8 PRO HB3 H 1 2.081 0.011 . 2 . . . A 8 PRO HB3 . 18481 1 48 . 1 1 8 8 PRO HG2 H 1 1.845 0.020 . 2 . . . A 8 PRO HG2 . 18481 1 49 . 1 1 8 8 PRO HG3 H 1 1.845 0.020 . 2 . . . A 8 PRO HG3 . 18481 1 50 . 1 1 8 8 PRO HD2 H 1 3.593 0.010 . 2 . . . A 8 PRO HD2 . 18481 1 51 . 1 1 8 8 PRO HD3 H 1 3.593 0.010 . 2 . . . A 8 PRO HD3 . 18481 1 52 . 1 1 9 9 ASP H H 1 8.195 0.002 . 1 . . . A 9 ASP H . 18481 1 53 . 1 1 9 9 ASP HA H 1 4.575 0.006 . 1 . . . A 9 ASP HA . 18481 1 54 . 1 1 9 9 ASP HB2 H 1 2.594 0.017 . 2 . . . A 9 ASP HB2 . 18481 1 55 . 1 1 9 9 ASP HB3 H 1 2.594 0.017 . 2 . . . A 9 ASP HB3 . 18481 1 56 . 1 1 10 10 ILE H H 1 7.617 0.002 . 1 . . . A 10 ILE H . 18481 1 57 . 1 1 10 10 ILE HA H 1 4.126 0.005 . 1 . . . A 10 ILE HA . 18481 1 58 . 1 1 10 10 ILE HB H 1 1.722 0.017 . 1 . . . A 10 ILE HB . 18481 1 59 . 1 1 10 10 ILE HG12 H 1 1.426 0.017 . 2 . . . A 10 ILE HG12 . 18481 1 60 . 1 1 10 10 ILE HG13 H 1 1.426 0.017 . 2 . . . A 10 ILE HG13 . 18481 1 61 . 1 1 10 10 ILE HG21 H 1 1.067 0.017 . 1 . . . A 10 ILE HG21 . 18481 1 62 . 1 1 10 10 ILE HG22 H 1 1.067 0.017 . 1 . . . A 10 ILE HG22 . 18481 1 63 . 1 1 10 10 ILE HG23 H 1 1.067 0.017 . 1 . . . A 10 ILE HG23 . 18481 1 64 . 1 1 10 10 ILE HD11 H 1 0.823 0.012 . 1 . . . A 10 ILE HD11 . 18481 1 65 . 1 1 10 10 ILE HD12 H 1 0.823 0.012 . 1 . . . A 10 ILE HD12 . 18481 1 66 . 1 1 10 10 ILE HD13 H 1 0.823 0.012 . 1 . . . A 10 ILE HD13 . 18481 1 67 . 1 1 11 11 GLY H H 1 8.307 0.006 . 1 . . . A 11 GLY H . 18481 1 68 . 1 1 11 11 GLY HA2 H 1 3.674 0.007 . 2 . . . A 11 GLY HA2 . 18481 1 69 . 1 1 11 11 GLY HA3 H 1 3.756 0.019 . 2 . . . A 11 GLY HA3 . 18481 1 70 . 1 1 12 12 GLN H H 1 7.945 0.003 . 1 . . . A 12 GLN H . 18481 1 71 . 1 1 12 12 GLN HA H 1 4.307 0.008 . 1 . . . A 12 GLN HA . 18481 1 72 . 1 1 12 12 GLN HB2 H 1 1.783 0.022 . 2 . . . A 12 GLN HB2 . 18481 1 73 . 1 1 12 12 GLN HB3 H 1 1.870 0.022 . 2 . . . A 12 GLN HB3 . 18481 1 74 . 1 1 12 12 GLN HG2 H 1 2.089 0.018 . 2 . . . A 12 GLN HG2 . 18481 1 75 . 1 1 12 12 GLN HG3 H 1 2.089 0.018 . 2 . . . A 12 GLN HG3 . 18481 1 76 . 1 1 12 12 GLN HE21 H 1 7.310 0.003 . 2 . . . A 12 GLN HE21 . 18481 1 77 . 1 1 12 12 GLN HE22 H 1 6.844 0.005 . 2 . . . A 12 GLN HE22 . 18481 1 78 . 1 1 13 13 THR H H 1 7.745 0.002 . 1 . . . A 13 THR H . 18481 1 79 . 1 1 13 13 THR HA H 1 4.169 0.005 . 1 . . . A 13 THR HA . 18481 1 80 . 1 1 13 13 THR HB H 1 3.903 0.010 . 1 . . . A 13 THR HB . 18481 1 81 . 1 1 13 13 THR HG1 H 1 4.904 0.011 . 1 . . . A 13 THR HG1 . 18481 1 82 . 1 1 13 13 THR HG21 H 1 0.941 0.013 . 1 . . . A 13 THR HG21 . 18481 1 83 . 1 1 13 13 THR HG22 H 1 0.941 0.013 . 1 . . . A 13 THR HG22 . 18481 1 84 . 1 1 13 13 THR HG23 H 1 0.941 0.013 . 1 . . . A 13 THR HG23 . 18481 1 85 . 1 1 14 14 TYR H H 1 7.739 0.002 . 1 . . . A 14 TYR H . 18481 1 86 . 1 1 14 14 TYR HA H 1 4.417 0.005 . 1 . . . A 14 TYR HA . 18481 1 87 . 1 1 14 14 TYR HB2 H 1 2.640 0.010 . 2 . . . A 14 TYR HB2 . 18481 1 88 . 1 1 14 14 TYR HB3 H 1 2.853 0.017 . 2 . . . A 14 TYR HB3 . 18481 1 89 . 1 1 14 14 TYR HD1 H 1 6.950 0.003 . 3 . . . A 14 TYR HD1 . 18481 1 90 . 1 1 14 14 TYR HD2 H 1 6.950 0.003 . 3 . . . A 14 TYR HD2 . 18481 1 91 . 1 1 14 14 TYR HE1 H 1 6.596 0.002 . 3 . . . A 14 TYR HE1 . 18481 1 92 . 1 1 14 14 TYR HE2 H 1 6.596 0.002 . 3 . . . A 14 TYR HE2 . 18481 1 93 . 1 1 14 14 TYR HH H 1 9.120 0.002 . 1 . . . A 14 TYR HH . 18481 1 94 . 1 1 15 15 PHE H H 1 8.178 0.003 . 1 . . . A 15 PHE H . 18481 1 95 . 1 1 15 15 PHE HA H 1 4.517 0.006 . 1 . . . A 15 PHE HA . 18481 1 96 . 1 1 15 15 PHE HB2 H 1 2.807 0.013 . 2 . . . A 15 PHE HB2 . 18481 1 97 . 1 1 15 15 PHE HB3 H 1 3.008 0.015 . 2 . . . A 15 PHE HB3 . 18481 1 98 . 1 1 15 15 PHE HD1 H 1 7.242 0.003 . 3 . . . A 15 PHE HD1 . 18481 1 99 . 1 1 15 15 PHE HD2 H 1 7.242 0.003 . 3 . . . A 15 PHE HD2 . 18481 1 100 . 1 1 15 15 PHE HE1 H 1 7.242 0.003 . 3 . . . A 15 PHE HE1 . 18481 1 101 . 1 1 15 15 PHE HE2 H 1 7.242 0.003 . 3 . . . A 15 PHE HE2 . 18481 1 102 . 1 1 16 16 GLU H H 1 8.152 0.005 . 1 . . . A 16 GLU H . 18481 1 103 . 1 1 16 16 GLU HA H 1 4.292 0.003 . 1 . . . A 16 GLU HA . 18481 1 104 . 1 1 16 16 GLU HB2 H 1 1.761 0.012 . 2 . . . A 16 GLU HB2 . 18481 1 105 . 1 1 16 16 GLU HB3 H 1 1.896 0.012 . 2 . . . A 16 GLU HB3 . 18481 1 106 . 1 1 16 16 GLU HG2 H 1 2.268 0.006 . 2 . . . A 16 GLU HG2 . 18481 1 107 . 1 1 16 16 GLU HG3 H 1 2.268 0.006 . 2 . . . A 16 GLU HG3 . 18481 1 108 . 1 1 17 17 GLU H H 1 8.002 0.002 . 1 . . . A 17 GLU H . 18481 1 109 . 1 1 17 17 GLU HA H 1 4.318 0.005 . 1 . . . A 17 GLU HA . 18481 1 110 . 1 1 17 17 GLU HB2 H 1 1.754 0.006 . 2 . . . A 17 GLU HB2 . 18481 1 111 . 1 1 17 17 GLU HB3 H 1 1.902 0.009 . 2 . . . A 17 GLU HB3 . 18481 1 112 . 1 1 17 17 GLU HG2 H 1 2.274 0.005 . 2 . . . A 17 GLU HG2 . 18481 1 113 . 1 1 17 17 GLU HG3 H 1 2.274 0.005 . 2 . . . A 17 GLU HG3 . 18481 1 114 . 1 1 18 18 SER H H 1 8.036 0.001 . 1 . . . A 18 SER H . 18481 1 115 . 1 1 18 18 SER HA H 1 4.329 0.004 . 1 . . . A 18 SER HA . 18481 1 116 . 1 1 18 18 SER HB2 H 1 3.573 0.007 . 2 . . . A 18 SER HB2 . 18481 1 117 . 1 1 18 18 SER HB3 H 1 3.573 0.007 . 2 . . . A 18 SER HB3 . 18481 1 118 . 1 1 18 18 SER HG H 1 5.053 0.005 . 1 . . . A 18 SER HG . 18481 1 119 . 1 1 19 19 ARG H H 1 8.133 0.003 . 1 . . . A 19 ARG H . 18481 1 120 . 1 1 19 19 ARG HA H 1 4.335 0.013 . 1 . . . A 19 ARG HA . 18481 1 121 . 1 1 19 19 ARG HB2 H 1 1.720 0.011 . 2 . . . A 19 ARG HB2 . 18481 1 122 . 1 1 19 19 ARG HB3 H 1 1.720 0.011 . 2 . . . A 19 ARG HB3 . 18481 1 123 . 1 1 19 19 ARG HG2 H 1 1.485 0.019 . 2 . . . A 19 ARG HG2 . 18481 1 124 . 1 1 19 19 ARG HG3 H 1 1.526 0.014 . 2 . . . A 19 ARG HG3 . 18481 1 125 . 1 1 19 19 ARG HD2 H 1 3.098 0.008 . 2 . . . A 19 ARG HD2 . 18481 1 126 . 1 1 19 19 ARG HD3 H 1 3.098 0.008 . 2 . . . A 19 ARG HD3 . 18481 1 127 . 1 1 19 19 ARG HH11 H 1 7.424 0.006 . 2 . . . A 19 ARG HH11 . 18481 1 128 . 1 1 19 19 ARG HH12 H 1 7.424 0.006 . 2 . . . A 19 ARG HH12 . 18481 1 129 . 1 1 19 19 ARG HH21 H 1 7.424 0.006 . 2 . . . A 19 ARG HH21 . 18481 1 130 . 1 1 19 19 ARG HH22 H 1 7.424 0.006 . 2 . . . A 19 ARG HH22 . 18481 1 131 . 1 1 20 20 ILE H H 1 7.823 0.002 . 1 . . . A 20 ILE H . 18481 1 132 . 1 1 20 20 ILE HA H 1 4.184 0.003 . 1 . . . A 20 ILE HA . 18481 1 133 . 1 1 20 20 ILE HB H 1 1.704 0.009 . 1 . . . A 20 ILE HB . 18481 1 134 . 1 1 20 20 ILE HG12 H 1 1.399 0.012 . 2 . . . A 20 ILE HG12 . 18481 1 135 . 1 1 20 20 ILE HG13 H 1 1.399 0.012 . 2 . . . A 20 ILE HG13 . 18481 1 136 . 1 1 20 20 ILE HG21 H 1 1.056 0.010 . 1 . . . A 20 ILE HG21 . 18481 1 137 . 1 1 20 20 ILE HG22 H 1 1.056 0.010 . 1 . . . A 20 ILE HG22 . 18481 1 138 . 1 1 20 20 ILE HG23 H 1 1.056 0.010 . 1 . . . A 20 ILE HG23 . 18481 1 139 . 1 1 20 20 ILE HD11 H 1 0.813 0.100 . 1 . . . A 20 ILE HD11 . 18481 1 140 . 1 1 20 20 ILE HD12 H 1 0.813 0.100 . 1 . . . A 20 ILE HD12 . 18481 1 141 . 1 1 20 20 ILE HD13 H 1 0.813 0.100 . 1 . . . A 20 ILE HD13 . 18481 1 142 . 1 1 21 21 ASN H H 1 8.212 0.003 . 1 . . . A 21 ASN H . 18481 1 143 . 1 1 21 21 ASN HA H 1 4.525 0.005 . 1 . . . A 21 ASN HA . 18481 1 144 . 1 1 21 21 ASN HB2 H 1 2.431 0.013 . 2 . . . A 21 ASN HB2 . 18481 1 145 . 1 1 21 21 ASN HB3 H 1 2.561 0.014 . 2 . . . A 21 ASN HB3 . 18481 1 146 . 1 1 21 21 ASN HD21 H 1 7.430 0.004 . 2 . . . A 21 ASN HD21 . 18481 1 147 . 1 1 21 21 ASN HD22 H 1 7.430 0.004 . 2 . . . A 21 ASN HD22 . 18481 1 148 . 1 1 22 22 GLN H H 1 7.843 0.001 . 1 . . . A 22 GLN H . 18481 1 149 . 1 1 22 22 GLN HA H 1 4.234 0.002 . 1 . . . A 22 GLN HA . 18481 1 150 . 1 1 22 22 GLN HB2 H 1 1.694 0.012 . 2 . . . A 22 GLN HB2 . 18481 1 151 . 1 1 22 22 GLN HB3 H 1 1.894 0.019 . 2 . . . A 22 GLN HB3 . 18481 1 152 . 1 1 22 22 GLN HG2 H 1 2.094 0.005 . 2 . . . A 22 GLN HG2 . 18481 1 153 . 1 1 22 22 GLN HG3 H 1 2.094 0.005 . 2 . . . A 22 GLN HG3 . 18481 1 154 . 1 1 22 22 GLN HE21 H 1 7.175 0.003 . 2 . . . A 22 GLN HE21 . 18481 1 155 . 1 1 22 22 GLN HE22 H 1 7.175 0.003 . 2 . . . A 22 GLN HE22 . 18481 1 156 . 1 1 23 23 ASP H H 1 8.313 0.001 . 1 . . . A 23 ASP H . 18481 1 157 . 1 1 23 23 ASP HA H 1 4.514 0.003 . 1 . . . A 23 ASP HA . 18481 1 158 . 1 1 23 23 ASP HB2 H 1 2.586 0.013 . 2 . . . A 23 ASP HB2 . 18481 1 159 . 1 1 23 23 ASP HB3 H 1 2.688 0.013 . 2 . . . A 23 ASP HB3 . 18481 1 stop_ save_