data_25783 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25783 _Entry.Title ; Astexin3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-08-28 _Entry.Accession_date 2015-08-28 _Entry.Last_release_date 2015-11-09 _Entry.Original_release_date 2015-11-09 _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 . . . . 25783 2 Mikhail Maksimov . O. . . 25783 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' . 25783 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Peptide . 25783 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25783 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 73 25783 '1H chemical shifts' 155 25783 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 . . 2016-07-28 2015-08-28 update BMRB 'update entry citation' 25783 1 . . 2015-11-09 2015-08-28 original author 'original release' 25783 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N6V 'BMRB Entry Tracking System' 25783 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25783 _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. . . 25783 1 2 Joseph Koos . D. . . 25783 1 3 Chuhan Zong . . . . 25783 1 4 Bozhena Lisko . . . . 25783 1 5 'A. James' Link . . . . 25783 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25783 _Assembly.ID 1 _Assembly.Name 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 entity 1 $LASSO_PEPTIDE_ASTEXIN3 A . yes native no no . . . 25783 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LASSO_PEPTIDE_ASTEXIN3 _Entity.Sf_category entity _Entity.Sf_framecode LASSO_PEPTIDE_ASTEXIN3 _Entity.Entry_ID 25783 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name LASSO_PEPTIDE_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 . 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 1 GLY . 25783 1 2 2 PRO . 25783 1 3 3 THR . 25783 1 4 4 PRO . 25783 1 5 5 MET . 25783 1 6 6 VAL . 25783 1 7 7 GLY . 25783 1 8 8 LEU . 25783 1 9 9 ASP . 25783 1 10 10 SER . 25783 1 11 11 VAL . 25783 1 12 12 SER . 25783 1 13 13 GLY . 25783 1 14 14 GLN . 25783 1 15 15 TYR . 25783 1 16 16 TRP . 25783 1 17 17 ASP . 25783 1 18 18 GLN . 25783 1 19 19 HIS . 25783 1 20 20 ALA . 25783 1 21 21 PRO . 25783 1 22 22 LEU . 25783 1 23 23 ALA . 25783 1 24 24 ASP . 25783 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 25783 1 . PRO 2 2 25783 1 . THR 3 3 25783 1 . PRO 4 4 25783 1 . MET 5 5 25783 1 . VAL 6 6 25783 1 . GLY 7 7 25783 1 . LEU 8 8 25783 1 . ASP 9 9 25783 1 . SER 10 10 25783 1 . VAL 11 11 25783 1 . SER 12 12 25783 1 . GLY 13 13 25783 1 . GLN 14 14 25783 1 . TYR 15 15 25783 1 . TRP 16 16 25783 1 . ASP 17 17 25783 1 . GLN 18 18 25783 1 . HIS 19 19 25783 1 . ALA 20 20 25783 1 . PRO 21 21 25783 1 . LEU 22 22 25783 1 . ALA 23 23 25783 1 . ASP 24 24 25783 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 25783 _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_ASTEXIN3 . 78587 organism . 'Asticcacaulis excentricus' a-proteobacteria . . Bacteria . Asticcacaulis excentricus 'CB 48' . . . . . . . . . . Astex_2447 . 25783 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 25783 _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_ASTEXIN3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . pASK75 . . . 25783 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25783 _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 astexin3 'natural abundance' . . 1 $LASSO_PEPTIDE_ASTEXIN3 . . 6.4 . . mg/mL 1.4 . . . 25783 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25783 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25783 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 25783 _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 25783 1 temperature 295 . K 25783 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25783 _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' . . 25783 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25783 1 stop_ save_ save_Mestrenova _Software.Sf_category software _Software.Sf_framecode Mestrenova _Software.Entry_ID 25783 _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' . . 25783 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25783 2 stop_ save_ save_GROMACS _Software.Sf_category software _Software.Sf_framecode GROMACS _Software.Entry_ID 25783 _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' . . 25783 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25783 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 25783 _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 25783 _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 . . . 25783 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 25783 _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 . . . . . . . . . . . . . . . . 25783 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25783 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25783 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25783 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 25783 _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 . . . . . 25783 1 H 1 water protons . . . . ppm 4.7 internal direct 1.000000000 . . . . . 25783 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 25783 _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' . . . 25783 1 2 '2D 1H-1H NOESY' . . . 25783 1 3 '2D 1H-1H TOCSY' . . . 25783 1 4 '2D 1H-13C HSQC' . . . 25783 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 . . 25783 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 4.592 0.057 . 2 . . . A 1 GLY HA2 . 25783 1 2 . 1 1 1 1 GLY HA3 H 1 3.843 0.041 . 2 . . . A 1 GLY HA3 . 25783 1 3 . 1 1 1 1 GLY H H 1 8.477 0.022 . 1 . . . A 1 GLY H1 . 25783 1 4 . 1 1 1 1 GLY CA C 13 42.641 0.557 . 1 . . . A 1 GLY CA . 25783 1 5 . 1 1 2 2 PRO HA H 1 4.755 0.047 . 1 . . . A 2 PRO HA . 25783 1 6 . 1 1 2 2 PRO HB2 H 1 2.167 0.027 . 1 . . . A 2 PRO HB2 . 25783 1 7 . 1 1 2 2 PRO HB3 H 1 2.167 0.027 . 1 . . . A 2 PRO HB3 . 25783 1 8 . 1 1 2 2 PRO HG2 H 1 1.843 0.049 . 2 . . . A 2 PRO HG2 . 25783 1 9 . 1 1 2 2 PRO HG3 H 1 2.005 0.027 . 2 . . . A 2 PRO HG3 . 25783 1 10 . 1 1 2 2 PRO HD2 H 1 3.453 0.030 . 2 . . . A 2 PRO HD2 . 25783 1 11 . 1 1 2 2 PRO HD3 H 1 3.575 0.024 . 2 . . . A 2 PRO HD3 . 25783 1 12 . 1 1 2 2 PRO CB C 13 27.521 0.605 . 1 . . . A 2 PRO CB . 25783 1 13 . 1 1 2 2 PRO CG C 13 24.029 0.488 . 1 . . . A 2 PRO CG . 25783 1 14 . 1 1 2 2 PRO CD C 13 46.505 0.537 . 1 . . . A 2 PRO CD . 25783 1 15 . 1 1 3 3 THR H H 1 7.697 0.027 . 1 . . . A 3 THR H . 25783 1 16 . 1 1 3 3 THR HA H 1 4.661 0.065 . 1 . . . A 3 THR HA . 25783 1 17 . 1 1 3 3 THR HB H 1 4.328 0.051 . 1 . . . A 3 THR HB . 25783 1 18 . 1 1 3 3 THR HG21 H 1 1.078 0.048 . 1 . . . A 3 THR HG21 . 25783 1 19 . 1 1 3 3 THR HG22 H 1 1.078 0.048 . 1 . . . A 3 THR HG22 . 25783 1 20 . 1 1 3 3 THR HG23 H 1 1.078 0.048 . 1 . . . A 3 THR HG23 . 25783 1 21 . 1 1 3 3 THR CA C 13 58.119 0.417 . 1 . . . A 3 THR CA . 25783 1 22 . 1 1 3 3 THR CB C 13 67.067 0.435 . 1 . . . A 3 THR CB . 25783 1 23 . 1 1 3 3 THR CG2 C 13 18.203 0.557 . 1 . . . A 3 THR CG2 . 25783 1 24 . 1 1 4 4 PRO HA H 1 4.163 0.020 . 1 . . . A 4 PRO HA . 25783 1 25 . 1 1 4 4 PRO HB2 H 1 1.869 0.034 . 2 . . . A 4 PRO HB2 . 25783 1 26 . 1 1 4 4 PRO HB3 H 1 1.934 0.033 . 2 . . . A 4 PRO HB3 . 25783 1 27 . 1 1 4 4 PRO HG2 H 1 1.831 0.041 . 1 . . . A 4 PRO HG2 . 25783 1 28 . 1 1 4 4 PRO HG3 H 1 1.831 0.041 . 1 . . . A 4 PRO HG3 . 25783 1 29 . 1 1 4 4 PRO HD2 H 1 3.615 0.034 . 2 . . . A 4 PRO HD2 . 25783 1 30 . 1 1 4 4 PRO HD3 H 1 3.664 0.028 . 2 . . . A 4 PRO HD3 . 25783 1 31 . 1 1 4 4 PRO CA C 13 60.219 0.555 . 1 . . . A 4 PRO CA . 25783 1 32 . 1 1 4 4 PRO CB C 13 28.224 0.560 . 1 . . . A 4 PRO CB . 25783 1 33 . 1 1 4 4 PRO CG C 13 27.519 0.536 . 1 . . . A 4 PRO CG . 25783 1 34 . 1 1 4 4 PRO CD C 13 47.911 0.547 . 1 . . . A 4 PRO CD . 25783 1 35 . 1 1 5 5 MET H H 1 7.527 0.024 . 1 . . . A 5 MET H . 25783 1 36 . 1 1 5 5 MET HA H 1 4.630 0.063 . 1 . . . A 5 MET HA . 25783 1 37 . 1 1 5 5 MET HB2 H 1 2.043 0.059 . 1 . . . A 5 MET HB2 . 25783 1 38 . 1 1 5 5 MET HB3 H 1 2.043 0.059 . 1 . . . A 5 MET HB3 . 25783 1 39 . 1 1 5 5 MET HG2 H 1 2.461 0.042 . 1 . . . A 5 MET HG2 . 25783 1 40 . 1 1 5 5 MET HG3 H 1 2.461 0.042 . 1 . . . A 5 MET HG3 . 25783 1 41 . 1 1 5 5 MET HE1 H 1 1.942 0.029 . 1 . . . A 5 MET HE1 . 25783 1 42 . 1 1 5 5 MET HE2 H 1 1.942 0.029 . 1 . . . A 5 MET HE2 . 25783 1 43 . 1 1 5 5 MET HE3 H 1 1.942 0.029 . 1 . . . A 5 MET HE3 . 25783 1 44 . 1 1 5 5 MET CB C 13 31.723 0.539 . 1 . . . A 5 MET CB . 25783 1 45 . 1 1 5 5 MET CG C 13 29.444 0.578 . 1 . . . A 5 MET CG . 25783 1 46 . 1 1 5 5 MET CE C 13 14.166 0.734 . 1 . . . A 5 MET CE . 25783 1 47 . 1 1 6 6 VAL H H 1 8.442 0.022 . 1 . . . A 6 VAL H . 25783 1 48 . 1 1 6 6 VAL HA H 1 3.842 0.034 . 1 . . . A 6 VAL HA . 25783 1 49 . 1 1 6 6 VAL HB H 1 1.818 0.041 . 1 . . . A 6 VAL HB . 25783 1 50 . 1 1 6 6 VAL HG11 H 1 0.858 0.052 . 2 . . . A 6 VAL HG11 . 25783 1 51 . 1 1 6 6 VAL HG12 H 1 0.858 0.052 . 2 . . . A 6 VAL HG12 . 25783 1 52 . 1 1 6 6 VAL HG13 H 1 0.858 0.052 . 2 . . . A 6 VAL HG13 . 25783 1 53 . 1 1 6 6 VAL HG21 H 1 0.758 0.049 . 2 . . . A 6 VAL HG21 . 25783 1 54 . 1 1 6 6 VAL HG22 H 1 0.758 0.049 . 2 . . . A 6 VAL HG22 . 25783 1 55 . 1 1 6 6 VAL HG23 H 1 0.758 0.049 . 2 . . . A 6 VAL HG23 . 25783 1 56 . 1 1 6 6 VAL CA C 13 61.277 0.516 . 1 . . . A 6 VAL CA . 25783 1 57 . 1 1 6 6 VAL CB C 13 29.281 0.655 . 1 . . . A 6 VAL CB . 25783 1 58 . 1 1 6 6 VAL CG1 C 13 18.945 0.477 . 2 . . . A 6 VAL CG1 . 25783 1 59 . 1 1 6 6 VAL CG2 C 13 18.373 0.438 . 2 . . . A 6 VAL CG2 . 25783 1 60 . 1 1 7 7 GLY H H 1 8.267 0.016 . 1 . . . A 7 GLY H . 25783 1 61 . 1 1 7 7 GLY HA2 H 1 3.408 0.041 . 2 . . . A 7 GLY HA2 . 25783 1 62 . 1 1 7 7 GLY HA3 H 1 2.876 0.040 . 2 . . . A 7 GLY HA3 . 25783 1 63 . 1 1 7 7 GLY CA C 13 42.283 0.395 . 1 . . . A 7 GLY CA . 25783 1 64 . 1 1 8 8 LEU H H 1 6.472 0.029 . 1 . . . A 8 LEU H . 25783 1 65 . 1 1 8 8 LEU HA H 1 4.086 0.027 . 1 . . . A 8 LEU HA . 25783 1 66 . 1 1 8 8 LEU HB2 H 1 1.332 0.038 . 2 . . . A 8 LEU HB2 . 25783 1 67 . 1 1 8 8 LEU HB3 H 1 1.286 0.036 . 2 . . . A 8 LEU HB3 . 25783 1 68 . 1 1 8 8 LEU HG H 1 1.192 0.040 . 1 . . . A 8 LEU HG . 25783 1 69 . 1 1 8 8 LEU HD11 H 1 0.746 0.030 . 2 . . . A 8 LEU HD11 . 25783 1 70 . 1 1 8 8 LEU HD12 H 1 0.746 0.030 . 2 . . . A 8 LEU HD12 . 25783 1 71 . 1 1 8 8 LEU HD13 H 1 0.746 0.030 . 2 . . . A 8 LEU HD13 . 25783 1 72 . 1 1 8 8 LEU HD21 H 1 0.664 0.040 . 2 . . . A 8 LEU HD21 . 25783 1 73 . 1 1 8 8 LEU HD22 H 1 0.664 0.040 . 2 . . . A 8 LEU HD22 . 25783 1 74 . 1 1 8 8 LEU HD23 H 1 0.664 0.040 . 2 . . . A 8 LEU HD23 . 25783 1 75 . 1 1 8 8 LEU CA C 13 52.134 0.507 . 1 . . . A 8 LEU CA . 25783 1 76 . 1 1 8 8 LEU CB C 13 39.958 0.492 . 1 . . . A 8 LEU CB . 25783 1 77 . 1 1 8 8 LEU CG C 13 24.003 0.578 . 1 . . . A 8 LEU CG . 25783 1 78 . 1 1 8 8 LEU CD1 C 13 21.736 0.449 . 1 . . . A 8 LEU CD1 . 25783 1 79 . 1 1 8 8 LEU CD2 C 13 21.188 0.495 . 2 . . . A 8 LEU CD2 . 25783 1 80 . 1 1 9 9 ASP H H 1 8.401 0.024 . 1 . . . A 9 ASP H . 25783 1 81 . 1 1 9 9 ASP HA H 1 4.670 0.047 . 1 . . . A 9 ASP HA . 25783 1 82 . 1 1 9 9 ASP HB2 H 1 3.327 0.055 . 2 . . . A 9 ASP HB2 . 25783 1 83 . 1 1 9 9 ASP HB3 H 1 2.305 0.053 . 2 . . . A 9 ASP HB3 . 25783 1 84 . 1 1 9 9 ASP CB C 13 39.699 0.492 . 1 . . . A 9 ASP CB . 25783 1 85 . 1 1 10 10 SER H H 1 9.124 0.019 . 1 . . . A 10 SER H . 25783 1 86 . 1 1 10 10 SER HA H 1 4.254 0.028 . 1 . . . A 10 SER HA . 25783 1 87 . 1 1 10 10 SER HB2 H 1 3.925 0.042 . 2 . . . A 10 SER HB2 . 25783 1 88 . 1 1 10 10 SER HB3 H 1 3.808 0.047 . 2 . . . A 10 SER HB3 . 25783 1 89 . 1 1 10 10 SER CA C 13 57.056 0.633 . 1 . . . A 10 SER CA . 25783 1 90 . 1 1 10 10 SER CB C 13 60.570 0.541 . 1 . . . A 10 SER CB . 25783 1 91 . 1 1 11 11 VAL H H 1 8.901 0.037 . 1 . . . A 11 VAL H . 25783 1 92 . 1 1 11 11 VAL HA H 1 4.084 0.040 . 1 . . . A 11 VAL HA . 25783 1 93 . 1 1 11 11 VAL HB H 1 2.052 0.069 . 1 . . . A 11 VAL HB . 25783 1 94 . 1 1 11 11 VAL HG11 H 1 0.839 0.054 . 1 . . . A 11 VAL HG11 . 25783 1 95 . 1 1 11 11 VAL HG12 H 1 0.839 0.054 . 1 . . . A 11 VAL HG12 . 25783 1 96 . 1 1 11 11 VAL HG13 H 1 0.839 0.054 . 1 . . . A 11 VAL HG13 . 25783 1 97 . 1 1 11 11 VAL HG21 H 1 0.839 0.054 . 1 . . . A 11 VAL HG21 . 25783 1 98 . 1 1 11 11 VAL HG22 H 1 0.839 0.054 . 1 . . . A 11 VAL HG22 . 25783 1 99 . 1 1 11 11 VAL HG23 H 1 0.839 0.054 . 1 . . . A 11 VAL HG23 . 25783 1 100 . 1 1 11 11 VAL CA C 13 61.750 0.578 . 1 . . . A 11 VAL CA . 25783 1 101 . 1 1 11 11 VAL CB C 13 30.568 0.447 . 1 . . . A 11 VAL CB . 25783 1 102 . 1 1 11 11 VAL CG1 C 13 18.378 0.465 . 2 . . . A 11 VAL CG1 . 25783 1 103 . 1 1 11 11 VAL CG2 C 13 18.378 0.465 . 2 . . . A 11 VAL CG2 . 25783 1 104 . 1 1 12 12 SER H H 1 7.699 0.017 . 1 . . . A 12 SER H . 25783 1 105 . 1 1 12 12 SER HA H 1 4.436 0.033 . 1 . . . A 12 SER HA . 25783 1 106 . 1 1 12 12 SER HB2 H 1 3.761 0.031 . 2 . . . A 12 SER HB2 . 25783 1 107 . 1 1 12 12 SER HB3 H 1 3.723 0.025 . 2 . . . A 12 SER HB3 . 25783 1 108 . 1 1 12 12 SER CA C 13 55.999 0.500 . 1 . . . A 12 SER CA . 25783 1 109 . 1 1 12 12 SER CB C 13 61.279 0.621 . 1 . . . A 12 SER CB . 25783 1 110 . 1 1 13 13 GLY H H 1 8.537 0.027 . 1 . . . A 13 GLY H . 25783 1 111 . 1 1 13 13 GLY HA2 H 1 4.160 0.051 . 2 . . . A 13 GLY HA2 . 25783 1 112 . 1 1 13 13 GLY HA3 H 1 3.833 0.057 . 2 . . . A 13 GLY HA3 . 25783 1 113 . 1 1 13 13 GLY CA C 13 42.303 0.481 . 1 . . . A 13 GLY CA . 25783 1 114 . 1 1 14 14 GLN H H 1 8.150 0.020 . 1 . . . A 14 GLN H . 25783 1 115 . 1 1 14 14 GLN HA H 1 4.261 0.030 . 1 . . . A 14 GLN HA . 25783 1 116 . 1 1 14 14 GLN HB2 H 1 1.554 0.051 . 1 . . . A 14 GLN HB2 . 25783 1 117 . 1 1 14 14 GLN HB3 H 1 1.554 0.051 . 1 . . . A 14 GLN HB3 . 25783 1 118 . 1 1 14 14 GLN HG2 H 1 1.862 0.035 . 2 . . . A 14 GLN HG2 . 25783 1 119 . 1 1 14 14 GLN HG3 H 1 1.767 0.037 . 2 . . . A 14 GLN HG3 . 25783 1 120 . 1 1 14 14 GLN HE21 H 1 6.682 0.055 . 2 . . . A 14 GLN HE21 . 25783 1 121 . 1 1 14 14 GLN HE22 H 1 7.139 0.031 . 2 . . . A 14 GLN HE22 . 25783 1 122 . 1 1 14 14 GLN CA C 13 53.044 0.495 . 1 . . . A 14 GLN CA . 25783 1 123 . 1 1 14 14 GLN CB C 13 26.805 0.596 . 1 . . . A 14 GLN CB . 25783 1 124 . 1 1 14 14 GLN CG C 13 30.684 0.581 . 1 . . . A 14 GLN CG . 25783 1 125 . 1 1 15 15 TYR H H 1 8.232 0.024 . 1 . . . A 15 TYR H . 25783 1 126 . 1 1 15 15 TYR HA H 1 4.934 0.062 . 1 . . . A 15 TYR HA . 25783 1 127 . 1 1 15 15 TYR HB2 H 1 3.293 0.068 . 2 . . . A 15 TYR HB2 . 25783 1 128 . 1 1 15 15 TYR HB3 H 1 2.937 0.067 . 2 . . . A 15 TYR HB3 . 25783 1 129 . 1 1 15 15 TYR HD1 H 1 6.841 0.032 . 3 . . . A 15 TYR HD1 . 25783 1 130 . 1 1 15 15 TYR HD2 H 1 6.841 0.032 . 3 . . . A 15 TYR HD2 . 25783 1 131 . 1 1 15 15 TYR HE1 H 1 6.617 0.021 . 1 . . . A 15 TYR HE1 . 25783 1 132 . 1 1 15 15 TYR HE2 H 1 6.617 0.021 . 1 . . . A 15 TYR HE2 . 25783 1 133 . 1 1 15 15 TYR CB C 13 37.370 0.526 . 1 . . . A 15 TYR CB . 25783 1 134 . 1 1 15 15 TYR CD1 C 13 130.557 0.562 . 2 . . . A 15 TYR CD1 . 25783 1 135 . 1 1 15 15 TYR CD2 C 13 130.557 0.562 . 2 . . . A 15 TYR CD2 . 25783 1 136 . 1 1 15 15 TYR CE1 C 13 114.908 0.552 . 2 . . . A 15 TYR CE1 . 25783 1 137 . 1 1 15 15 TYR CE2 C 13 114.908 0.552 . 2 . . . A 15 TYR CE2 . 25783 1 138 . 1 1 16 16 TRP H H 1 8.641 0.028 . 1 . . . A 16 TRP H . 25783 1 139 . 1 1 16 16 TRP HA H 1 4.197 0.032 . 1 . . . A 16 TRP HA . 25783 1 140 . 1 1 16 16 TRP HB2 H 1 3.215 0.048 . 2 . . . A 16 TRP HB2 . 25783 1 141 . 1 1 16 16 TRP HB3 H 1 2.803 0.053 . 2 . . . A 16 TRP HB3 . 25783 1 142 . 1 1 16 16 TRP HD1 H 1 7.232 0.028 . 1 . . . A 16 TRP HD1 . 25783 1 143 . 1 1 16 16 TRP HE1 H 1 10.081 0.021 . 1 . . . A 16 TRP HE1 . 25783 1 144 . 1 1 16 16 TRP HE3 H 1 7.604 0.024 . 1 . . . A 16 TRP HE3 . 25783 1 145 . 1 1 16 16 TRP HZ2 H 1 7.389 0.028 . 1 . . . A 16 TRP HZ2 . 25783 1 146 . 1 1 16 16 TRP HZ3 H 1 7.096 0.079 . 1 . . . A 16 TRP HZ3 . 25783 1 147 . 1 1 16 16 TRP HH2 H 1 7.153 0.062 . 1 . . . A 16 TRP HH2 . 25783 1 148 . 1 1 16 16 TRP CA C 13 54.464 0.518 . 1 . . . A 16 TRP CA . 25783 1 149 . 1 1 16 16 TRP CB C 13 28.028 0.473 . 1 . . . A 16 TRP CB . 25783 1 150 . 1 1 16 16 TRP CD1 C 13 124.782 0.509 . 1 . . . A 16 TRP CD1 . 25783 1 151 . 1 1 16 16 TRP CE3 C 13 118.598 0.443 . 1 . . . A 16 TRP CE3 . 25783 1 152 . 1 1 16 16 TRP CZ2 C 13 112.262 0.417 . 1 . . . A 16 TRP CZ2 . 25783 1 153 . 1 1 16 16 TRP CZ3 C 13 119.484 0.443 . 1 . . . A 16 TRP CZ3 . 25783 1 154 . 1 1 16 16 TRP CH2 C 13 122.465 0.463 . 1 . . . A 16 TRP CH2 . 25783 1 155 . 1 1 17 17 ASP H H 1 7.381 0.026 . 1 . . . A 17 ASP H . 25783 1 156 . 1 1 17 17 ASP HA H 1 4.295 0.031 . 1 . . . A 17 ASP HA . 25783 1 157 . 1 1 17 17 ASP HB2 H 1 2.705 0.061 . 1 . . . A 17 ASP HB2 . 25783 1 158 . 1 1 17 17 ASP HB3 H 1 2.705 0.061 . 1 . . . A 17 ASP HB3 . 25783 1 159 . 1 1 17 17 ASP CA C 13 50.728 0.559 . 1 . . . A 17 ASP CA . 25783 1 160 . 1 1 17 17 ASP CB C 13 37.014 0.617 . 1 . . . A 17 ASP CB . 25783 1 161 . 1 1 18 18 GLN H H 1 7.690 0.025 . 1 . . . A 18 GLN H . 25783 1 162 . 1 1 18 18 GLN HA H 1 3.421 0.027 . 1 . . . A 18 GLN HA . 25783 1 163 . 1 1 18 18 GLN HB2 H 1 1.689 0.046 . 2 . . . A 18 GLN HB2 . 25783 1 164 . 1 1 18 18 GLN HB3 H 1 1.566 0.040 . 2 . . . A 18 GLN HB3 . 25783 1 165 . 1 1 18 18 GLN HG2 H 1 1.948 0.050 . 1 . . . A 18 GLN HG2 . 25783 1 166 . 1 1 18 18 GLN HG3 H 1 1.948 0.050 . 1 . . . A 18 GLN HG3 . 25783 1 167 . 1 1 18 18 GLN HE21 H 1 6.787 0.030 . 2 . . . A 18 GLN HE21 . 25783 1 168 . 1 1 18 18 GLN HE22 H 1 7.315 0.018 . 2 . . . A 18 GLN HE22 . 25783 1 169 . 1 1 18 18 GLN CA C 13 53.543 0.559 . 1 . . . A 18 GLN CA . 25783 1 170 . 1 1 18 18 GLN CB C 13 26.467 0.547 . 1 . . . A 18 GLN CB . 25783 1 171 . 1 1 18 18 GLN CG C 13 31.126 0.607 . 1 . . . A 18 GLN CG . 25783 1 172 . 1 1 19 19 HIS H H 1 8.232 0.018 . 1 . . . A 19 HIS H . 25783 1 173 . 1 1 19 19 HIS HA H 1 4.475 0.034 . 1 . . . A 19 HIS HA . 25783 1 174 . 1 1 19 19 HIS HB2 H 1 3.068 0.041 . 2 . . . A 19 HIS HB2 . 25783 1 175 . 1 1 19 19 HIS HB3 H 1 2.974 0.039 . 2 . . . A 19 HIS HB3 . 25783 1 176 . 1 1 19 19 HIS HD2 H 1 7.079 0.011 . 1 . . . A 19 HIS HD2 . 25783 1 177 . 1 1 19 19 HIS HE1 H 1 8.347 0.026 . 1 . . . A 19 HIS HE1 . 25783 1 178 . 1 1 19 19 HIS CA C 13 52.135 0.513 . 1 . . . A 19 HIS CA . 25783 1 179 . 1 1 19 19 HIS CB C 13 26.464 0.536 . 1 . . . A 19 HIS CB . 25783 1 180 . 1 1 19 19 HIS CD2 C 13 117.402 0.483 . 1 . . . A 19 HIS CD2 . 25783 1 181 . 1 1 19 19 HIS CE1 C 13 133.370 0.549 . 1 . . . A 19 HIS CE1 . 25783 1 182 . 1 1 20 20 ALA H H 1 8.285 0.018 . 1 . . . A 20 ALA H . 25783 1 183 . 1 1 20 20 ALA HA H 1 4.421 0.034 . 1 . . . A 20 ALA HA . 25783 1 184 . 1 1 20 20 ALA HB1 H 1 1.229 0.051 . 1 . . . A 20 ALA HB1 . 25783 1 185 . 1 1 20 20 ALA HB2 H 1 1.229 0.051 . 1 . . . A 20 ALA HB2 . 25783 1 186 . 1 1 20 20 ALA HB3 H 1 1.229 0.051 . 1 . . . A 20 ALA HB3 . 25783 1 187 . 1 1 20 20 ALA CA C 13 47.918 0.518 . 1 . . . A 20 ALA CA . 25783 1 188 . 1 1 20 20 ALA CB C 13 15.213 0.596 . 1 . . . A 20 ALA CB . 25783 1 189 . 1 1 21 21 PRO HA H 1 4.291 0.040 . 1 . . . A 21 PRO HA . 25783 1 190 . 1 1 21 21 PRO HB2 H 1 1.771 0.038 . 2 . . . A 21 PRO HB2 . 25783 1 191 . 1 1 21 21 PRO HB3 H 1 2.165 0.056 . 2 . . . A 21 PRO HB3 . 25783 1 192 . 1 1 21 21 PRO HG2 H 1 1.901 0.036 . 1 . . . A 21 PRO HG2 . 25783 1 193 . 1 1 21 21 PRO HG3 H 1 1.901 0.036 . 1 . . . A 21 PRO HG3 . 25783 1 194 . 1 1 21 21 PRO HD2 H 1 3.497 0.025 . 2 . . . A 21 PRO HD2 . 25783 1 195 . 1 1 21 21 PRO HD3 H 1 3.660 0.026 . 2 . . . A 21 PRO HD3 . 25783 1 196 . 1 1 21 21 PRO CA C 13 60.368 0.518 . 1 . . . A 21 PRO CA . 25783 1 197 . 1 1 21 21 PRO CB C 13 29.244 0.526 . 1 . . . A 21 PRO CB . 25783 1 198 . 1 1 21 21 PRO CG C 13 24.683 0.557 . 1 . . . A 21 PRO CG . 25783 1 199 . 1 1 21 21 PRO CD C 13 47.629 0.481 . 1 . . . A 21 PRO CD . 25783 1 200 . 1 1 22 22 LEU H H 1 8.178 0.017 . 1 . . . A 22 LEU H . 25783 1 201 . 1 1 22 22 LEU HA H 1 4.144 0.036 . 1 . . . A 22 LEU HA . 25783 1 202 . 1 1 22 22 LEU HB2 H 1 1.439 0.029 . 1 . . . A 22 LEU HB2 . 25783 1 203 . 1 1 22 22 LEU HB3 H 1 1.439 0.029 . 1 . . . A 22 LEU HB3 . 25783 1 204 . 1 1 22 22 LEU HG H 1 1.490 0.031 . 1 . . . A 22 LEU HG . 25783 1 205 . 1 1 22 22 LEU HD11 H 1 0.760 0.029 . 2 . . . A 22 LEU HD11 . 25783 1 206 . 1 1 22 22 LEU HD12 H 1 0.760 0.029 . 2 . . . A 22 LEU HD12 . 25783 1 207 . 1 1 22 22 LEU HD13 H 1 0.760 0.029 . 2 . . . A 22 LEU HD13 . 25783 1 208 . 1 1 22 22 LEU HD21 H 1 0.694 0.041 . 2 . . . A 22 LEU HD21 . 25783 1 209 . 1 1 22 22 LEU HD22 H 1 0.694 0.041 . 2 . . . A 22 LEU HD22 . 25783 1 210 . 1 1 22 22 LEU HD23 H 1 0.694 0.041 . 2 . . . A 22 LEU HD23 . 25783 1 211 . 1 1 22 22 LEU CA C 13 52.327 0.596 . 1 . . . A 22 LEU CA . 25783 1 212 . 1 1 22 22 LEU CB C 13 39.612 0.548 . 1 . . . A 22 LEU CB . 25783 1 213 . 1 1 22 22 LEU CG C 13 24.286 0.545 . 1 . . . A 22 LEU CG . 25783 1 214 . 1 1 22 22 LEU CD1 C 13 22.041 0.419 . 2 . . . A 22 LEU CD1 . 25783 1 215 . 1 1 22 22 LEU CD2 C 13 20.700 0.408 . 2 . . . A 22 LEU CD2 . 25783 1 216 . 1 1 23 23 ALA H H 1 8.121 0.013 . 1 . . . A 23 ALA H . 25783 1 217 . 1 1 23 23 ALA HA H 1 4.200 0.045 . 1 . . . A 23 ALA HA . 25783 1 218 . 1 1 23 23 ALA HB1 H 1 1.239 0.041 . 1 . . . A 23 ALA HB1 . 25783 1 219 . 1 1 23 23 ALA HB2 H 1 1.239 0.041 . 1 . . . A 23 ALA HB2 . 25783 1 220 . 1 1 23 23 ALA HB3 H 1 1.239 0.041 . 1 . . . A 23 ALA HB3 . 25783 1 221 . 1 1 23 23 ALA CA C 13 49.479 0.536 . 1 . . . A 23 ALA CA . 25783 1 222 . 1 1 23 23 ALA CB C 13 16.576 0.605 . 1 . . . A 23 ALA CB . 25783 1 223 . 1 1 24 24 ASP H H 1 8.152 0.034 . 1 . . . A 24 ASP H . 25783 1 224 . 1 1 24 24 ASP HA H 1 4.573 0.028 . 1 . . . A 24 ASP HA . 25783 1 225 . 1 1 24 24 ASP HB2 H 1 2.793 0.063 . 1 . . . A 24 ASP HB2 . 25783 1 226 . 1 1 24 24 ASP HB3 H 1 2.793 0.063 . 1 . . . A 24 ASP HB3 . 25783 1 227 . 1 1 24 24 ASP CA C 13 49.529 0.500 . 1 . . . A 24 ASP CA . 25783 1 228 . 1 1 24 24 ASP CB C 13 35.814 0.674 . 1 . . . A 24 ASP CB . 25783 1 stop_ save_