data_25782 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25782 _Entry.Title ; Astexin2-dC4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-08-28 _Entry.Accession_date 2015-08-28 _Entry.Last_release_date 2015-11-17 _Entry.Original_release_date 2015-11-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'LASSO PEPTIDE, ANTIMICROBIAL PEPTIDE' _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 'A. James' Link . . . . 25782 2 Mikhail Maksimov . O. . . 25782 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' . 25782 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Peptide . 25782 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25782 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 59 25782 '1H chemical shifts' 130 25782 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 3 . . 2016-07-28 2015-08-28 update BMRB 'update entry citation' 25782 2 . . 2015-11-18 2015-08-28 update author 'update shifts, etc.' 25782 1 . . 2015-11-17 2015-08-28 original author 'original release' 25782 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25783 Astexin3 25782 PDB 2N6U 'BMRB Entry Tracking System' 25782 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25782 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26534965 _Citation.Full_citation . _Citation.Title ; Elucidating the Specificity Determinants of the AtxE2 Lasso Peptide Isopeptidase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 290 _Citation.Journal_issue 52 _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 30806 _Citation.Page_last 30812 _Citation.Year 2015 _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 Mikhail Maksimov . O. . . 25782 1 2 Joseph Koos . D. . . 25782 1 3 Chuhan Zong . . . . 25782 1 4 'A. James' Link . . . . 25782 1 5 Bozhena Lisko . . . . 25782 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25782 _Assembly.ID 1 _Assembly.Name 'Lasso peptide Astexin2-dC4' _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 'Lasso peptide Astexin2-dC4' 1 $LASSO_PEPTIDE_ASTEXIN2-dC4 A . yes native no no . . . 25782 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LASSO_PEPTIDE_ASTEXIN2-dC4 _Entity.Sf_category entity _Entity.Sf_framecode LASSO_PEPTIDE_ASTEXIN2-dC4 _Entity.Entry_ID 25782 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name LASSO_PEPTIDE_ASTEXIN2-dC4 _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 ; GLTQIQALDSVSGQFRDQLG ; _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 20 _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 2134.348 _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 . GLY . 25782 1 2 . LEU . 25782 1 3 . THR . 25782 1 4 . GLN . 25782 1 5 . ILE . 25782 1 6 . GLN . 25782 1 7 . ALA . 25782 1 8 . LEU . 25782 1 9 . ASP . 25782 1 10 . SER . 25782 1 11 . VAL . 25782 1 12 . SER . 25782 1 13 . GLY . 25782 1 14 . GLN . 25782 1 15 . PHE . 25782 1 16 . ARG . 25782 1 17 . ASP . 25782 1 18 . GLN . 25782 1 19 . LEU . 25782 1 20 . GLY . 25782 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 25782 1 . LEU 2 2 25782 1 . THR 3 3 25782 1 . GLN 4 4 25782 1 . ILE 5 5 25782 1 . GLN 6 6 25782 1 . ALA 7 7 25782 1 . LEU 8 8 25782 1 . ASP 9 9 25782 1 . SER 10 10 25782 1 . VAL 11 11 25782 1 . SER 12 12 25782 1 . GLY 13 13 25782 1 . GLN 14 14 25782 1 . PHE 15 15 25782 1 . ARG 16 16 25782 1 . ASP 17 17 25782 1 . GLN 18 18 25782 1 . LEU 19 19 25782 1 . GLY 20 20 25782 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 25782 _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 $LASSO_PEPTIDE_ASTEXIN2-dC4 . 78587 organism . 'Asticcacaulis excentricus' a-proteobacteria . . Bacteria . Asticcacaulis excentricus 'CB 48' . . . . . . . . . . Astex_2448 . 25782 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 25782 _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 $LASSO_PEPTIDE_ASTEXIN2-dC4 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . pASK75 . . . 25782 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25782 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 astexin2-dC4 'natural abundance' . . 1 $LASSO_PEPTIDE_ASTEXIN2-dC4 . . 2.7 . . mg/mL . . . . 25782 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25782 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 astexin2-dC4 'natural abundance' . . 1 $LASSO_PEPTIDE_ASTEXIN2-dC4 . . 4.9 . . mM . . . . 25782 2 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 25782 _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 25782 1 temperature 295 . K 25782 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25782 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25782 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25782 1 stop_ save_ save_Mestrenova _Software.Sf_category software _Software.Sf_framecode Mestrenova _Software.Entry_ID 25782 _Software.ID 2 _Software.Name Mestrenova _Software.Version 9.0.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Mestrelab Research' . . 25782 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25782 2 stop_ save_ save_GROMACS _Software.Sf_category software _Software.Sf_framecode GROMACS _Software.Entry_ID 25782 _Software.ID 3 _Software.Name GROMACS _Software.Version 4.6.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Hess, Kutzner, van der Spoel and Lindahl' . . 25782 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25782 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 25782 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 25782 _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 . 800 . . . 25782 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 25782 _Experiment_list.ID 1 _Experiment_list.Details . 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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25782 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25782 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25782 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25782 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25782 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 25782 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.7 internal indirect 0.251467875 . . . . . 25782 1 H 1 water protons . . . . ppm 4.7 internal direct 1.000000000 . . . . . 25782 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 25782 _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 DQF-COSY' . . . 25782 1 2 '2D 1H-1H NOESY' . . . 25782 1 3 '2D 1H-1H TOCSY' . . . 25782 1 4 '2D 1H-13C HSQC' . . . 25782 1 5 '2D 1H-13C HSQC' . . . 25782 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $Mestrenova . . 25782 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 8.951 0.032 . 1 . . . A 1 GLY H1 . 25782 1 2 . 1 1 1 1 GLY HA2 H 1 4.718 0.045 . 2 . . . A 1 GLY HA2 . 25782 1 3 . 1 1 1 1 GLY HA3 H 1 3.749 0.048 . 2 . . . A 1 GLY HA3 . 25782 1 4 . 1 1 1 1 GLY CA C 13 43.022 0.424 . 1 . . . A 1 GLY CA . 25782 1 5 . 1 1 2 2 LEU H H 1 8.218 0.025 . 1 . . . A 2 LEU H . 25782 1 6 . 1 1 2 2 LEU HA H 1 4.654 0.033 . 1 . . . A 2 LEU HA . 25782 1 7 . 1 1 2 2 LEU HB2 H 1 1.584 0.033 . 2 . . . A 2 LEU HB2 . 25782 1 8 . 1 1 2 2 LEU HB3 H 1 1.493 0.043 . 2 . . . A 2 LEU HB3 . 25782 1 9 . 1 1 2 2 LEU HG H 1 1.584 0.029 . 1 . . . A 2 LEU HG . 25782 1 10 . 1 1 2 2 LEU HD11 H 1 0.830 0.032 . 2 . . . A 2 LEU HD11 . 25782 1 11 . 1 1 2 2 LEU HD12 H 1 0.830 0.032 . 2 . . . A 2 LEU HD12 . 25782 1 12 . 1 1 2 2 LEU HD13 H 1 0.830 0.032 . 2 . . . A 2 LEU HD13 . 25782 1 13 . 1 1 2 2 LEU HD21 H 1 0.740 0.029 . 2 . . . A 2 LEU HD21 . 25782 1 14 . 1 1 2 2 LEU HD22 H 1 0.740 0.029 . 2 . . . A 2 LEU HD22 . 25782 1 15 . 1 1 2 2 LEU HD23 H 1 0.740 0.029 . 2 . . . A 2 LEU HD23 . 25782 1 16 . 1 1 2 2 LEU CB C 13 38.069 0.454 . 1 . . . A 2 LEU CB . 25782 1 17 . 1 1 2 2 LEU CG C 13 24.360 0.439 . 1 . . . A 2 LEU CG . 25782 1 18 . 1 1 2 2 LEU CD1 C 13 22.475 0.479 . 2 . . . A 2 LEU CD1 . 25782 1 19 . 1 1 2 2 LEU CD2 C 13 20.500 0.424 . 2 . . . A 2 LEU CD2 . 25782 1 20 . 1 1 3 3 THR H H 1 7.153 0.025 . 1 . . . A 3 THR H . 25782 1 21 . 1 1 3 3 THR HA H 1 4.427 0.032 . 1 . . . A 3 THR HA . 25782 1 22 . 1 1 3 3 THR HB H 1 4.274 0.044 . 1 . . . A 3 THR HB . 25782 1 23 . 1 1 3 3 THR HG21 H 1 1.021 0.033 . 1 . . . A 3 THR HG21 . 25782 1 24 . 1 1 3 3 THR HG22 H 1 1.021 0.033 . 1 . . . A 3 THR HG22 . 25782 1 25 . 1 1 3 3 THR HG23 H 1 1.021 0.033 . 1 . . . A 3 THR HG23 . 25782 1 26 . 1 1 3 3 THR CA C 13 58.900 0.378 . 1 . . . A 3 THR CA . 25782 1 27 . 1 1 3 3 THR CB C 13 69.080 0.575 . 1 . . . A 3 THR CB . 25782 1 28 . 1 1 3 3 THR CG2 C 13 18.137 0.502 . 1 . . . A 3 THR CG2 . 25782 1 29 . 1 1 4 4 GLN H H 1 8.138 0.021 . 1 . . . A 4 GLN H . 25782 1 30 . 1 1 4 4 GLN HA H 1 3.801 0.029 . 1 . . . A 4 GLN HA . 25782 1 31 . 1 1 4 4 GLN HB2 H 1 2.104 0.037 . 2 . . . A 4 GLN HB2 . 25782 1 32 . 1 1 4 4 GLN HB3 H 1 1.522 0.041 . 2 . . . A 4 GLN HB3 . 25782 1 33 . 1 1 4 4 GLN HG2 H 1 1.983 0.025 . 2 . . . A 4 GLN HG2 . 25782 1 34 . 1 1 4 4 GLN HG3 H 1 1.921 0.032 . 2 . . . A 4 GLN HG3 . 25782 1 35 . 1 1 4 4 GLN CA C 13 51.903 0.366 . 1 . . . A 4 GLN CA . 25782 1 36 . 1 1 4 4 GLN CB C 13 26.037 0.475 . 1 . . . A 4 GLN CB . 25782 1 37 . 1 1 4 4 GLN CG C 13 31.336 0.642 . 1 . . . A 4 GLN CG . 25782 1 38 . 1 1 5 5 ILE H H 1 7.613 0.030 . 1 . . . A 5 ILE H . 25782 1 39 . 1 1 5 5 ILE HA H 1 4.097 0.028 . 1 . . . A 5 ILE HA . 25782 1 40 . 1 1 5 5 ILE HB H 1 1.632 0.046 . 1 . . . A 5 ILE HB . 25782 1 41 . 1 1 5 5 ILE HG12 H 1 1.030 0.037 . 2 . . . A 5 ILE HG12 . 25782 1 42 . 1 1 5 5 ILE HG13 H 1 1.450 0.045 . 2 . . . A 5 ILE HG13 . 25782 1 43 . 1 1 5 5 ILE HG21 H 1 0.770 0.036 . 1 . . . A 5 ILE HG21 . 25782 1 44 . 1 1 5 5 ILE HG22 H 1 0.770 0.036 . 1 . . . A 5 ILE HG22 . 25782 1 45 . 1 1 5 5 ILE HG23 H 1 0.770 0.036 . 1 . . . A 5 ILE HG23 . 25782 1 46 . 1 1 5 5 ILE HD11 H 1 0.770 0.036 . 1 . . . A 5 ILE HD11 . 25782 1 47 . 1 1 5 5 ILE HD12 H 1 0.770 0.036 . 1 . . . A 5 ILE HD12 . 25782 1 48 . 1 1 5 5 ILE HD13 H 1 0.770 0.036 . 1 . . . A 5 ILE HD13 . 25782 1 49 . 1 1 5 5 ILE CB C 13 36.889 0.523 . 1 . . . A 5 ILE CB . 25782 1 50 . 1 1 5 5 ILE CG1 C 13 24.696 0.498 . 1 . . . A 5 ILE CG1 . 25782 1 51 . 1 1 5 5 ILE CG2 C 13 14.453 0.671 . 1 . . . A 5 ILE CG2 . 25782 1 52 . 1 1 5 5 ILE CD1 C 13 10.317 0.702 . 1 . . . A 5 ILE CD1 . 25782 1 53 . 1 1 6 6 GLN H H 1 8.982 0.034 . 1 . . . A 6 GLN H . 25782 1 54 . 1 1 6 6 GLN HA H 1 4.273 0.036 . 1 . . . A 6 GLN HA . 25782 1 55 . 1 1 6 6 GLN HB2 H 1 1.936 0.051 . 1 . . . A 6 GLN HB2 . 25782 1 56 . 1 1 6 6 GLN HB3 H 1 1.936 0.051 . 1 . . . A 6 GLN HB3 . 25782 1 57 . 1 1 6 6 GLN HG2 H 1 2.324 0.043 . 2 . . . A 6 GLN HG2 . 25782 1 58 . 1 1 6 6 GLN HG3 H 1 2.121 0.045 . 2 . . . A 6 GLN HG3 . 25782 1 59 . 1 1 6 6 GLN CA C 13 55.567 0.266 . 1 . . . A 6 GLN CA . 25782 1 60 . 1 1 6 6 GLN CB C 13 25.810 0.533 . 1 . . . A 6 GLN CB . 25782 1 61 . 1 1 6 6 GLN CG C 13 31.497 0.404 . 1 . . . A 6 GLN CG . 25782 1 62 . 1 1 7 7 ALA H H 1 8.226 0.015 . 1 . . . A 7 ALA H . 25782 1 63 . 1 1 7 7 ALA HA H 1 4.053 0.039 . 1 . . . A 7 ALA HA . 25782 1 64 . 1 1 7 7 ALA HB1 H 1 1.234 0.038 . 1 . . . A 7 ALA HB1 . 25782 1 65 . 1 1 7 7 ALA HB2 H 1 1.234 0.038 . 1 . . . A 7 ALA HB2 . 25782 1 66 . 1 1 7 7 ALA HB3 H 1 1.234 0.038 . 1 . . . A 7 ALA HB3 . 25782 1 67 . 1 1 7 7 ALA CA C 13 49.626 0.469 . 1 . . . A 7 ALA CA . 25782 1 68 . 1 1 7 7 ALA CB C 13 17.129 0.533 . 1 . . . A 7 ALA CB . 25782 1 69 . 1 1 8 8 LEU H H 1 7.617 0.028 . 1 . . . A 8 LEU H . 25782 1 70 . 1 1 8 8 LEU HA H 1 3.987 0.027 . 1 . . . A 8 LEU HA . 25782 1 71 . 1 1 8 8 LEU HB2 H 1 1.414 0.040 . 2 . . . A 8 LEU HB2 . 25782 1 72 . 1 1 8 8 LEU HB3 H 1 1.338 0.043 . 2 . . . A 8 LEU HB3 . 25782 1 73 . 1 1 8 8 LEU HG H 1 1.414 0.054 . 1 . . . A 8 LEU HG . 25782 1 74 . 1 1 8 8 LEU HD11 H 1 0.790 0.036 . 2 . . . A 8 LEU HD11 . 25782 1 75 . 1 1 8 8 LEU HD12 H 1 0.790 0.036 . 2 . . . A 8 LEU HD12 . 25782 1 76 . 1 1 8 8 LEU HD13 H 1 0.790 0.036 . 2 . . . A 8 LEU HD13 . 25782 1 77 . 1 1 8 8 LEU HD21 H 1 0.710 0.025 . 2 . . . A 8 LEU HD21 . 25782 1 78 . 1 1 8 8 LEU HD22 H 1 0.710 0.025 . 2 . . . A 8 LEU HD22 . 25782 1 79 . 1 1 8 8 LEU HD23 H 1 0.710 0.025 . 2 . . . A 8 LEU HD23 . 25782 1 80 . 1 1 8 8 LEU CA C 13 53.182 0.305 . 1 . . . A 8 LEU CA . 25782 1 81 . 1 1 8 8 LEU CB C 13 39.472 0.617 . 1 . . . A 8 LEU CB . 25782 1 82 . 1 1 8 8 LEU CG C 13 24.004 0.512 . 1 . . . A 8 LEU CG . 25782 1 83 . 1 1 8 8 LEU CD1 C 13 21.402 0.439 . 1 . . . A 8 LEU CD1 . 25782 1 84 . 1 1 8 8 LEU CD2 C 13 21.940 0.408 . 1 . . . A 8 LEU CD2 . 25782 1 85 . 1 1 9 9 ASP H H 1 7.375 0.033 . 1 . . . A 9 ASP H . 25782 1 86 . 1 1 9 9 ASP HA H 1 4.364 0.029 . 1 . . . A 9 ASP HA . 25782 1 87 . 1 1 9 9 ASP HB2 H 1 3.239 0.044 . 2 . . . A 9 ASP HB2 . 25782 1 88 . 1 1 9 9 ASP HB3 H 1 2.046 0.047 . 2 . . . A 9 ASP HB3 . 25782 1 89 . 1 1 9 9 ASP CA C 13 51.417 0.282 . 1 . . . A 9 ASP CA . 25782 1 90 . 1 1 9 9 ASP CB C 13 41.032 0.423 . 1 . . . A 9 ASP CB . 25782 1 91 . 1 1 10 10 SER H H 1 9.635 0.039 . 1 . . . A 10 SER H . 25782 1 92 . 1 1 10 10 SER HA H 1 4.224 0.022 . 1 . . . A 10 SER HA . 25782 1 93 . 1 1 10 10 SER HB2 H 1 3.927 0.040 . 2 . . . A 10 SER HB2 . 25782 1 94 . 1 1 10 10 SER HB3 H 1 3.851 0.037 . 2 . . . A 10 SER HB3 . 25782 1 95 . 1 1 10 10 SER CA C 13 58.245 0.472 . 1 . . . A 10 SER CA . 25782 1 96 . 1 1 10 10 SER CB C 13 59.928 0.434 . 1 . . . A 10 SER CB . 25782 1 97 . 1 1 11 11 VAL H H 1 8.955 0.033 . 1 . . . A 11 VAL H . 25782 1 98 . 1 1 11 11 VAL HA H 1 4.044 0.041 . 1 . . . A 11 VAL HA . 25782 1 99 . 1 1 11 11 VAL HB H 1 2.054 0.038 . 1 . . . A 11 VAL HB . 25782 1 100 . 1 1 11 11 VAL HG11 H 1 0.841 0.035 . 1 . . . A 11 VAL HG11 . 25782 1 101 . 1 1 11 11 VAL HG12 H 1 0.841 0.035 . 1 . . . A 11 VAL HG12 . 25782 1 102 . 1 1 11 11 VAL HG13 H 1 0.841 0.035 . 1 . . . A 11 VAL HG13 . 25782 1 103 . 1 1 11 11 VAL HG21 H 1 0.841 0.035 . 1 . . . A 11 VAL HG21 . 25782 1 104 . 1 1 11 11 VAL HG22 H 1 0.841 0.035 . 1 . . . A 11 VAL HG22 . 25782 1 105 . 1 1 11 11 VAL HG23 H 1 0.841 0.035 . 1 . . . A 11 VAL HG23 . 25782 1 106 . 1 1 11 11 VAL CA C 13 62.108 0.378 . 1 . . . A 11 VAL CA . 25782 1 107 . 1 1 11 11 VAL CB C 13 30.404 0.585 . 1 . . . A 11 VAL CB . 25782 1 108 . 1 1 11 11 VAL CG1 C 13 18.638 0.448 . 2 . . . A 11 VAL CG1 . 25782 1 109 . 1 1 11 11 VAL CG2 C 13 18.347 0.563 . 2 . . . A 11 VAL CG2 . 25782 1 110 . 1 1 12 12 SER H H 1 7.700 0.020 . 1 . . . A 12 SER H . 25782 1 111 . 1 1 12 12 SER HA H 1 4.483 0.042 . 1 . . . A 12 SER HA . 25782 1 112 . 1 1 12 12 SER HB2 H 1 3.741 0.036 . 2 . . . A 12 SER HB2 . 25782 1 113 . 1 1 12 12 SER HB3 H 1 3.591 0.039 . 2 . . . A 12 SER HB3 . 25782 1 114 . 1 1 12 12 SER CA C 13 55.522 0.545 . 1 . . . A 12 SER CA . 25782 1 115 . 1 1 12 12 SER CB C 13 61.278 0.576 . 1 . . . A 12 SER CB . 25782 1 116 . 1 1 13 13 GLY H H 1 8.790 0.036 . 1 . . . A 13 GLY H . 25782 1 117 . 1 1 13 13 GLY HA2 H 1 4.269 0.040 . 2 . . . A 13 GLY HA2 . 25782 1 118 . 1 1 13 13 GLY HA3 H 1 3.825 0.051 . 2 . . . A 13 GLY HA3 . 25782 1 119 . 1 1 13 13 GLY CA C 13 42.286 0.391 . 1 . . . A 13 GLY CA . 25782 1 120 . 1 1 14 14 GLN H H 1 8.160 0.022 . 1 . . . A 14 GLN H . 25782 1 121 . 1 1 14 14 GLN HA H 1 4.301 0.035 . 1 . . . A 14 GLN HA . 25782 1 122 . 1 1 14 14 GLN HB2 H 1 1.353 0.038 . 1 . . . A 14 GLN HB2 . 25782 1 123 . 1 1 14 14 GLN HB3 H 1 1.353 0.038 . 1 . . . A 14 GLN HB3 . 25782 1 124 . 1 1 14 14 GLN HG2 H 1 1.857 0.031 . 2 . . . A 14 GLN HG2 . 25782 1 125 . 1 1 14 14 GLN HG3 H 1 1.790 0.032 . 2 . . . A 14 GLN HG3 . 25782 1 126 . 1 1 14 14 GLN CA C 13 52.506 0.523 . 1 . . . A 14 GLN CA . 25782 1 127 . 1 1 14 14 GLN CB C 13 26.373 0.430 . 1 . . . A 14 GLN CB . 25782 1 128 . 1 1 14 14 GLN CG C 13 30.696 0.518 . 1 . . . A 14 GLN CG . 25782 1 129 . 1 1 15 15 PHE H H 1 8.170 0.024 . 1 . . . A 15 PHE H . 25782 1 130 . 1 1 15 15 PHE HA H 1 5.397 0.044 . 1 . . . A 15 PHE HA . 25782 1 131 . 1 1 15 15 PHE HB2 H 1 2.958 0.038 . 2 . . . A 15 PHE HB2 . 25782 1 132 . 1 1 15 15 PHE HB3 H 1 2.779 0.042 . 2 . . . A 15 PHE HB3 . 25782 1 133 . 1 1 15 15 PHE HD1 H 1 6.937 0.025 . 1 . . . A 15 PHE HD1 . 25782 1 134 . 1 1 15 15 PHE HD2 H 1 6.937 0.025 . 1 . . . A 15 PHE HD2 . 25782 1 135 . 1 1 15 15 PHE HE1 H 1 7.154 0.022 . 1 . . . A 15 PHE HE1 . 25782 1 136 . 1 1 15 15 PHE HE2 H 1 7.154 0.022 . 1 . . . A 15 PHE HE2 . 25782 1 137 . 1 1 15 15 PHE HZ H 1 7.220 0.043 . 1 . . . A 15 PHE HZ . 25782 1 138 . 1 1 15 15 PHE CA C 13 53.504 0.326 . 1 . . . A 15 PHE CA . 25782 1 139 . 1 1 15 15 PHE CB C 13 39.035 0.502 . 1 . . . A 15 PHE CB . 25782 1 140 . 1 1 15 15 PHE CD1 C 13 129.610 0.762 . 3 . . . A 15 PHE CD1 . 25782 1 141 . 1 1 15 15 PHE CD2 C 13 129.610 0.762 . 3 . . . A 15 PHE CD2 . 25782 1 142 . 1 1 15 15 PHE CE1 C 13 128.088 0.511 . 3 . . . A 15 PHE CE1 . 25782 1 143 . 1 1 15 15 PHE CE2 C 13 128.088 0.511 . 3 . . . A 15 PHE CE2 . 25782 1 144 . 1 1 15 15 PHE CZ C 13 128.797 0.527 . 1 . . . A 15 PHE CZ . 25782 1 145 . 1 1 16 16 ARG H H 1 8.904 0.029 . 1 . . . A 16 ARG H . 25782 1 146 . 1 1 16 16 ARG HA H 1 3.592 0.030 . 1 . . . A 16 ARG HA . 25782 1 147 . 1 1 16 16 ARG HB2 H 1 1.644 0.032 . 2 . . . A 16 ARG HB2 . 25782 1 148 . 1 1 16 16 ARG HB3 H 1 1.367 0.035 . 2 . . . A 16 ARG HB3 . 25782 1 149 . 1 1 16 16 ARG HG2 H 1 1.994 0.042 . 2 . . . A 16 ARG HG2 . 25782 1 150 . 1 1 16 16 ARG HG3 H 1 1.602 0.033 . 2 . . . A 16 ARG HG3 . 25782 1 151 . 1 1 16 16 ARG HD2 H 1 3.058 0.030 . 2 . . . A 16 ARG HD2 . 25782 1 152 . 1 1 16 16 ARG HD3 H 1 2.900 0.018 . 2 . . . A 16 ARG HD3 . 25782 1 153 . 1 1 16 16 ARG HE H 1 6.953 0.022 . 1 . . . A 16 ARG HE . 25782 1 154 . 1 1 16 16 ARG CA C 13 53.161 0.497 . 1 . . . A 16 ARG CA . 25782 1 155 . 1 1 16 16 ARG CB C 13 29.042 0.413 . 1 . . . A 16 ARG CB . 25782 1 156 . 1 1 16 16 ARG CG C 13 24.266 0.397 . 1 . . . A 16 ARG CG . 25782 1 157 . 1 1 16 16 ARG CD C 13 41.353 0.523 . 1 . . . A 16 ARG CD . 25782 1 158 . 1 1 17 17 ASP H H 1 8.505 0.022 . 1 . . . A 17 ASP H . 25782 1 159 . 1 1 17 17 ASP HA H 1 4.331 0.034 . 1 . . . A 17 ASP HA . 25782 1 160 . 1 1 17 17 ASP HB2 H 1 2.814 0.036 . 2 . . . A 17 ASP HB2 . 25782 1 161 . 1 1 17 17 ASP HB3 H 1 2.542 0.048 . 2 . . . A 17 ASP HB3 . 25782 1 162 . 1 1 17 17 ASP CB C 13 36.517 0.512 . 1 . . . A 17 ASP CB . 25782 1 163 . 1 1 18 18 GLN H H 1 8.606 0.020 . 1 . . . A 18 GLN H . 25782 1 164 . 1 1 18 18 GLN HA H 1 3.889 0.030 . 1 . . . A 18 GLN HA . 25782 1 165 . 1 1 18 18 GLN HB2 H 1 1.944 0.055 . 2 . . . A 18 GLN HB2 . 25782 1 166 . 1 1 18 18 GLN HB3 H 1 1.830 0.044 . 2 . . . A 18 GLN HB3 . 25782 1 167 . 1 1 18 18 GLN HG2 H 1 2.223 0.035 . 1 . . . A 18 GLN HG2 . 25782 1 168 . 1 1 18 18 GLN HG3 H 1 2.223 0.035 . 1 . . . A 18 GLN HG3 . 25782 1 169 . 1 1 18 18 GLN HE21 H 1 6.850 0.040 . 2 . . . A 18 GLN HE21 . 25782 1 170 . 1 1 18 18 GLN HE22 H 1 7.480 0.022 . 2 . . . A 18 GLN HE22 . 25782 1 171 . 1 1 18 18 GLN CA C 13 54.246 0.491 . 1 . . . A 18 GLN CA . 25782 1 172 . 1 1 18 18 GLN CB C 13 26.503 0.664 . 1 . . . A 18 GLN CB . 25782 1 173 . 1 1 18 18 GLN CG C 13 31.123 0.554 . 1 . . . A 18 GLN CG . 25782 1 174 . 1 1 19 19 LEU H H 1 8.305 0.017 . 1 . . . A 19 LEU H . 25782 1 175 . 1 1 19 19 LEU HA H 1 4.273 0.034 . 1 . . . A 19 LEU HA . 25782 1 176 . 1 1 19 19 LEU HB2 H 1 1.523 0.035 . 2 . . . A 19 LEU HB2 . 25782 1 177 . 1 1 19 19 LEU HB3 H 1 1.493 0.031 . 2 . . . A 19 LEU HB3 . 25782 1 178 . 1 1 19 19 LEU HG H 1 1.493 0.025 . 1 . . . A 19 LEU HG . 25782 1 179 . 1 1 19 19 LEU HD11 H 1 0.800 0.029 . 2 . . . A 19 LEU HD11 . 25782 1 180 . 1 1 19 19 LEU HD12 H 1 0.800 0.029 . 2 . . . A 19 LEU HD12 . 25782 1 181 . 1 1 19 19 LEU HD13 H 1 0.800 0.029 . 2 . . . A 19 LEU HD13 . 25782 1 182 . 1 1 19 19 LEU HD21 H 1 0.760 0.021 . 2 . . . A 19 LEU HD21 . 25782 1 183 . 1 1 19 19 LEU HD22 H 1 0.760 0.021 . 2 . . . A 19 LEU HD22 . 25782 1 184 . 1 1 19 19 LEU HD23 H 1 0.760 0.021 . 2 . . . A 19 LEU HD23 . 25782 1 185 . 1 1 19 19 LEU CA C 13 52.367 0.403 . 1 . . . A 19 LEU CA . 25782 1 186 . 1 1 19 19 LEU CB C 13 39.640 0.513 . 1 . . . A 19 LEU CB . 25782 1 187 . 1 1 19 19 LEU CG C 13 24.274 0.471 . 1 . . . A 19 LEU CG . 25782 1 188 . 1 1 19 19 LEU CD1 C 13 22.106 0.493 . 2 . . . A 19 LEU CD1 . 25782 1 189 . 1 1 19 19 LEU CD2 C 13 20.827 0.292 . 2 . . . A 19 LEU CD2 . 25782 1 stop_ save_