data_51833 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51833 _Entry.Title ; Differential Structural Features of Two Mutant ADAR1p150 Za Domains Cause Aicardi-Goutieres Syndrome ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-02-16 _Entry.Accession_date 2023-02-16 _Entry.Last_release_date 2023-02-16 _Entry.Original_release_date 2023-02-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Conner Langeberg . . . 0000-0002-5609-3758 51833 2 Parker Nichols . . . . 51833 3 Morkos Henen . . . . 51833 4 Quentin Vicens . . . . 51833 5 Beat Vogeli . . . . 51833 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51833 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 154 51833 '15N chemical shifts' 65 51833 '1H chemical shifts' 300 51833 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 . . 2023-05-07 2023-02-16 update BMRB 'update entry citation' 51833 1 . . 2023-03-14 2023-02-16 original author 'original release' 51833 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51834 'hADAR1p150 Zalpha P193A' 51833 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51833 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36889460 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Differential Structural Features of Two Mutant ADAR1p150 Za Domains Cause Aicardi-Goutieres Syndrome ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 435 _Citation.Journal_issue 8 _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 168040 _Citation.Page_last 168040 _Citation.Year 2023 _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 Conner Langeberg . . . . 51833 1 2 Parker Nichols . . . . 51833 1 3 Morkos Henen . . . . 51833 1 4 Quentin Vicens . . . . 51833 1 5 Beat Vogeli . . . . 51833 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51833 _Assembly.ID 1 _Assembly.Name 'hADARp150 Zalpha N173S' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'hADARp150 Zalpha N173S' 1 $entity_1 . . yes native no no . . . 51833 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51833 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HMEQRILKFLEELGEGKATT AHDLSGKLGTPKKEISRVLY SLAKKGKLQKEAGTPPLWKI AVSTQ ; _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 65 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 1 138 HIS . 51833 1 2 139 MET . 51833 1 3 140 GLU . 51833 1 4 141 GLN . 51833 1 5 142 ARG . 51833 1 6 143 ILE . 51833 1 7 144 LEU . 51833 1 8 145 LYS . 51833 1 9 146 PHE . 51833 1 10 147 LEU . 51833 1 11 148 GLU . 51833 1 12 149 GLU . 51833 1 13 150 LEU . 51833 1 14 151 GLY . 51833 1 15 152 GLU . 51833 1 16 153 GLY . 51833 1 17 154 LYS . 51833 1 18 155 ALA . 51833 1 19 156 THR . 51833 1 20 157 THR . 51833 1 21 158 ALA . 51833 1 22 159 HIS . 51833 1 23 160 ASP . 51833 1 24 161 LEU . 51833 1 25 162 SER . 51833 1 26 163 GLY . 51833 1 27 164 LYS . 51833 1 28 165 LEU . 51833 1 29 166 GLY . 51833 1 30 167 THR . 51833 1 31 168 PRO . 51833 1 32 169 LYS . 51833 1 33 170 LYS . 51833 1 34 171 GLU . 51833 1 35 172 ILE . 51833 1 36 173 SER . 51833 1 37 174 ARG . 51833 1 38 175 VAL . 51833 1 39 176 LEU . 51833 1 40 177 TYR . 51833 1 41 178 SER . 51833 1 42 179 LEU . 51833 1 43 180 ALA . 51833 1 44 181 LYS . 51833 1 45 182 LYS . 51833 1 46 183 GLY . 51833 1 47 184 LYS . 51833 1 48 185 LEU . 51833 1 49 186 GLN . 51833 1 50 187 LYS . 51833 1 51 188 GLU . 51833 1 52 189 ALA . 51833 1 53 190 GLY . 51833 1 54 191 THR . 51833 1 55 192 PRO . 51833 1 56 193 PRO . 51833 1 57 194 LEU . 51833 1 58 195 TRP . 51833 1 59 196 LYS . 51833 1 60 197 ILE . 51833 1 61 198 ALA . 51833 1 62 199 VAL . 51833 1 63 200 SER . 51833 1 64 201 THR . 51833 1 65 202 GLN . 51833 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 . HIS 1 1 51833 1 . MET 2 2 51833 1 . GLU 3 3 51833 1 . GLN 4 4 51833 1 . ARG 5 5 51833 1 . ILE 6 6 51833 1 . LEU 7 7 51833 1 . LYS 8 8 51833 1 . PHE 9 9 51833 1 . LEU 10 10 51833 1 . GLU 11 11 51833 1 . GLU 12 12 51833 1 . LEU 13 13 51833 1 . GLY 14 14 51833 1 . GLU 15 15 51833 1 . GLY 16 16 51833 1 . LYS 17 17 51833 1 . ALA 18 18 51833 1 . THR 19 19 51833 1 . THR 20 20 51833 1 . ALA 21 21 51833 1 . HIS 22 22 51833 1 . ASP 23 23 51833 1 . LEU 24 24 51833 1 . SER 25 25 51833 1 . GLY 26 26 51833 1 . LYS 27 27 51833 1 . LEU 28 28 51833 1 . GLY 29 29 51833 1 . THR 30 30 51833 1 . PRO 31 31 51833 1 . LYS 32 32 51833 1 . LYS 33 33 51833 1 . GLU 34 34 51833 1 . ILE 35 35 51833 1 . SER 36 36 51833 1 . ARG 37 37 51833 1 . VAL 38 38 51833 1 . LEU 39 39 51833 1 . TYR 40 40 51833 1 . SER 41 41 51833 1 . LEU 42 42 51833 1 . ALA 43 43 51833 1 . LYS 44 44 51833 1 . LYS 45 45 51833 1 . GLY 46 46 51833 1 . LYS 47 47 51833 1 . LEU 48 48 51833 1 . GLN 49 49 51833 1 . LYS 50 50 51833 1 . GLU 51 51 51833 1 . ALA 52 52 51833 1 . GLY 53 53 51833 1 . THR 54 54 51833 1 . PRO 55 55 51833 1 . PRO 56 56 51833 1 . LEU 57 57 51833 1 . TRP 58 58 51833 1 . LYS 59 59 51833 1 . ILE 60 60 51833 1 . ALA 61 61 51833 1 . VAL 62 62 51833 1 . SER 63 63 51833 1 . THR 64 64 51833 1 . GLN 65 65 51833 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51833 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51833 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51833 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET28a(+) . . . 51833 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51833 _Sample.ID 1 _Sample.Name 'hADARp150 Zalpha N173S' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'hADAR1p150 Zalpha N173S' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 2 . . mM . . . . 51833 1 2 'Phosphate buffer' 'natural abundance' . . . . . . 25 . . mM . . . . 51833 1 3 NaCl 'natural abundance' . . . . . . 75 . . mM . . . . 51833 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 51833 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_condition_list _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 'ionic strength' 100 . mM 51833 1 pH 6.4 . pH 51833 1 pressure 1 . atm 51833 1 temperature 277 . K 51833 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51833 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51833 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51833 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 51833 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51833 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name NMR_spectrometer_1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51833 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51833 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51833 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51833 1 4 '3D HNHAHB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51833 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51833 1 6 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51833 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51833 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51833 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chem_shift_reference_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 na 'methyl carbon' . . . . ppm 50 na indirect . . . . . . 51833 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 51833 1 N 15 na nitrogen . . . . ppm 150 na indirect . . . . . . 51833 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51833 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chem_shift_list _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '3D HNCACB' . . . 51833 1 4 '3D HNHAHB' . . . 51833 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 1 $software_1 . . 51833 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 HIS HA H 1 3.302 0.000 . . . . . . . 138 H HA . 51833 1 2 . 1 . 1 1 1 HIS HB2 H 1 3.302 0.000 . . . . . . . 138 H HB2 . 51833 1 3 . 1 . 1 1 1 HIS CA C 13 59.784 0.000 . . . . . . . 138 H CA . 51833 1 4 . 1 . 1 1 1 HIS CB C 13 30.101 0.000 . . . . . . . 138 H CB . 51833 1 5 . 1 . 1 2 2 MET H H 1 8.469 0.000 . . . . . . . 139 M H . 51833 1 6 . 1 . 1 2 2 MET HA H 1 4.227 0.000 . . . . . . . 139 M HA . 51833 1 7 . 1 . 1 2 2 MET HB2 H 1 1.938 0.000 . . . . . . . 139 M HB2 . 51833 1 8 . 1 . 1 2 2 MET CA C 13 57.815 0.000 . . . . . . . 139 M CA . 51833 1 9 . 1 . 1 2 2 MET CB C 13 31.861 0.000 . . . . . . . 139 M CB . 51833 1 10 . 1 . 1 2 2 MET N N 15 118.493 0.000 . . . . . . . 139 M N . 51833 1 11 . 1 . 1 3 3 GLU H H 1 7.978 0.000 . . . . . . . 140 E H . 51833 1 12 . 1 . 1 3 3 GLU HA H 1 3.529 0.000 . . . . . . . 140 E HA . 51833 1 13 . 1 . 1 3 3 GLU HB2 H 1 1.952 0.000 . . . . . . . 140 E HB2 . 51833 1 14 . 1 . 1 3 3 GLU HB3 H 1 2.424 0.000 . . . . . . . 140 E HB3 . 51833 1 15 . 1 . 1 3 3 GLU CA C 13 60.604 0.000 . . . . . . . 140 E CA . 51833 1 16 . 1 . 1 3 3 GLU CB C 13 30.500 0.000 . . . . . . . 140 E CB . 51833 1 17 . 1 . 1 3 3 GLU N N 15 118.444 0.000 . . . . . . . 140 E N . 51833 1 18 . 1 . 1 4 4 GLN H H 1 8.011 0.000 . . . . . . . 141 Q H . 51833 1 19 . 1 . 1 4 4 GLN HA H 1 3.978 0.000 . . . . . . . 141 Q HA . 51833 1 20 . 1 . 1 4 4 GLN HB2 H 1 2.158 0.000 . . . . . . . 141 Q HB2 . 51833 1 21 . 1 . 1 4 4 GLN HG2 H 1 2.509 0.000 . . . . . . . 141 Q HG2 . 51833 1 22 . 1 . 1 4 4 GLN HG3 H 1 2.338 0.000 . . . . . . . 141 Q HG3 . 51833 1 23 . 1 . 1 4 4 GLN HE21 H 1 7.178 0.000 . . . . . . . 141 Q HE21 . 51833 1 24 . 1 . 1 4 4 GLN HE22 H 1 6.860 0.000 . . . . . . . 141 Q HE22 . 51833 1 25 . 1 . 1 4 4 GLN CA C 13 59.482 0.000 . . . . . . . 141 Q CA . 51833 1 26 . 1 . 1 4 4 GLN CB C 13 28.880 0.000 . . . . . . . 141 Q CB . 51833 1 27 . 1 . 1 4 4 GLN CG C 13 34.606 0.000 . . . . . . . 141 Q CG . 51833 1 28 . 1 . 1 4 4 GLN N N 15 115.524 0.000 . . . . . . . 141 Q N . 51833 1 29 . 1 . 1 4 4 GLN NE2 N 15 111.778 0.000 . . . . . . . 141 Q NE2 . 51833 1 30 . 1 . 1 5 5 ARG H H 1 8.079 0.000 . . . . . . . 142 R H . 51833 1 31 . 1 . 1 5 5 ARG HA H 1 4.005 0.000 . . . . . . . 142 R HA . 51833 1 32 . 1 . 1 5 5 ARG HB2 H 1 1.867 0.000 . . . . . . . 142 R HB2 . 51833 1 33 . 1 . 1 5 5 ARG HG2 H 1 1.584 0.000 . . . . . . . 142 R HG2 . 51833 1 34 . 1 . 1 5 5 ARG HG3 H 1 0.798 0.000 . . . . . . . 142 R HG3 . 51833 1 35 . 1 . 1 5 5 ARG CA C 13 59.893 0.000 . . . . . . . 142 R CA . 51833 1 36 . 1 . 1 5 5 ARG CB C 13 31.009 0.000 . . . . . . . 142 R CB . 51833 1 37 . 1 . 1 5 5 ARG CG C 13 27.340 0.000 . . . . . . . 142 R CG . 51833 1 38 . 1 . 1 5 5 ARG N N 15 119.104 0.000 . . . . . . . 142 R N . 51833 1 39 . 1 . 1 6 6 ILE H H 1 8.037 0.000 . . . . . . . 143 I H . 51833 1 40 . 1 . 1 6 6 ILE HA H 1 3.481 0.000 . . . . . . . 143 I HA . 51833 1 41 . 1 . 1 6 6 ILE HB H 1 1.813 0.000 . . . . . . . 143 I HB . 51833 1 42 . 1 . 1 6 6 ILE HG12 H 1 0.769 0.000 . . . . . . . 143 I HG12 . 51833 1 43 . 1 . 1 6 6 ILE HG13 H 1 1.710 0.000 . . . . . . . 143 I HG13 . 51833 1 44 . 1 . 1 6 6 ILE HD11 H 1 0.629 0.000 . . . . . . . 143 I QD1 . 51833 1 45 . 1 . 1 6 6 ILE HD12 H 1 0.629 0.000 . . . . . . . 143 I QD1 . 51833 1 46 . 1 . 1 6 6 ILE HD13 H 1 0.629 0.000 . . . . . . . 143 I QD1 . 51833 1 47 . 1 . 1 6 6 ILE CA C 13 66.176 0.000 . . . . . . . 143 I CA . 51833 1 48 . 1 . 1 6 6 ILE CB C 13 37.897 0.000 . . . . . . . 143 I CB . 51833 1 49 . 1 . 1 6 6 ILE CG1 C 13 30.475 0.000 . . . . . . . 143 I CG1 . 51833 1 50 . 1 . 1 6 6 ILE CD1 C 13 17.650 0.000 . . . . . . . 143 I CD1 . 51833 1 51 . 1 . 1 6 6 ILE N N 15 119.982 0.000 . . . . . . . 143 I N . 51833 1 52 . 1 . 1 7 7 LEU H H 1 8.110 0.000 . . . . . . . 144 L H . 51833 1 53 . 1 . 1 7 7 LEU HA H 1 3.961 0.000 . . . . . . . 144 L HA . 51833 1 54 . 1 . 1 7 7 LEU HB2 H 1 1.784 0.000 . . . . . . . 144 L HB2 . 51833 1 55 . 1 . 1 7 7 LEU HB3 H 1 1.650 0.000 . . . . . . . 144 L HB3 . 51833 1 56 . 1 . 1 7 7 LEU HD11 H 1 0.892 0.000 . . . . . . . 144 L QD1 . 51833 1 57 . 1 . 1 7 7 LEU HD12 H 1 0.892 0.000 . . . . . . . 144 L QD1 . 51833 1 58 . 1 . 1 7 7 LEU HD13 H 1 0.892 0.000 . . . . . . . 144 L QD1 . 51833 1 59 . 1 . 1 7 7 LEU CA C 13 58.845 0.000 . . . . . . . 144 L CA . 51833 1 60 . 1 . 1 7 7 LEU CB C 13 41.433 0.000 . . . . . . . 144 L CB . 51833 1 61 . 1 . 1 7 7 LEU CD1 C 13 23.903 0.000 . . . . . . . 144 L CD1 . 51833 1 62 . 1 . 1 7 7 LEU N N 15 119.094 0.000 . . . . . . . 144 L N . 51833 1 63 . 1 . 1 8 8 LYS H H 1 8.144 0.000 . . . . . . . 145 K H . 51833 1 64 . 1 . 1 8 8 LYS HA H 1 4.077 0.000 . . . . . . . 145 K HA . 51833 1 65 . 1 . 1 8 8 LYS HB2 H 1 1.927 0.000 . . . . . . . 145 K HB2 . 51833 1 66 . 1 . 1 8 8 LYS HB3 H 1 2.310 0.000 . . . . . . . 145 K HB3 . 51833 1 67 . 1 . 1 8 8 LYS CA C 13 59.169 0.000 . . . . . . . 145 K CA . 51833 1 68 . 1 . 1 8 8 LYS CB C 13 32.366 0.000 . . . . . . . 145 K CB . 51833 1 69 . 1 . 1 8 8 LYS N N 15 118.117 0.000 . . . . . . . 145 K N . 51833 1 70 . 1 . 1 9 9 PHE H H 1 7.720 0.000 . . . . . . . 146 F H . 51833 1 71 . 1 . 1 9 9 PHE HA H 1 4.131 0.000 . . . . . . . 146 F HA . 51833 1 72 . 1 . 1 9 9 PHE HB2 H 1 3.211 0.000 . . . . . . . 146 F HB2 . 51833 1 73 . 1 . 1 9 9 PHE HB3 H 1 3.148 0.000 . . . . . . . 146 F HB3 . 51833 1 74 . 1 . 1 9 9 PHE CA C 13 60.550 0.000 . . . . . . . 146 F CA . 51833 1 75 . 1 . 1 9 9 PHE CB C 13 39.453 0.000 . . . . . . . 146 F CB . 51833 1 76 . 1 . 1 9 9 PHE N N 15 118.700 0.000 . . . . . . . 146 F N . 51833 1 77 . 1 . 1 10 10 LEU H H 1 8.302 0.000 . . . . . . . 147 L H . 51833 1 78 . 1 . 1 10 10 LEU HA H 1 4.061 0.000 . . . . . . . 147 L HA . 51833 1 79 . 1 . 1 10 10 LEU HB2 H 1 1.996 0.000 . . . . . . . 147 L HB2 . 51833 1 80 . 1 . 1 10 10 LEU HB3 H 1 1.511 0.000 . . . . . . . 147 L HB3 . 51833 1 81 . 1 . 1 10 10 LEU CA C 13 58.259 0.000 . . . . . . . 147 L CA . 51833 1 82 . 1 . 1 10 10 LEU CB C 13 42.059 0.000 . . . . . . . 147 L CB . 51833 1 83 . 1 . 1 10 10 LEU N N 15 118.373 0.000 . . . . . . . 147 L N . 51833 1 84 . 1 . 1 11 11 GLU H H 1 8.689 0.000 . . . . . . . 148 E H . 51833 1 85 . 1 . 1 11 11 GLU HA H 1 3.931 0.000 . . . . . . . 148 E HA . 51833 1 86 . 1 . 1 11 11 GLU HB2 H 1 2.249 0.000 . . . . . . . 148 E HB2 . 51833 1 87 . 1 . 1 11 11 GLU HB3 H 1 2.107 0.000 . . . . . . . 148 E HB3 . 51833 1 88 . 1 . 1 11 11 GLU HG2 H 1 2.250 0.000 . . . . . . . 148 E HG2 . 51833 1 89 . 1 . 1 11 11 GLU HG3 H 1 2.261 0.000 . . . . . . . 148 E HG3 . 51833 1 90 . 1 . 1 11 11 GLU CA C 13 60.035 0.000 . . . . . . . 148 E CA . 51833 1 91 . 1 . 1 11 11 GLU CB C 13 29.958 0.000 . . . . . . . 148 E CB . 51833 1 92 . 1 . 1 11 11 GLU CG C 13 36.402 0.000 . . . . . . . 148 E CG . 51833 1 93 . 1 . 1 11 11 GLU N N 15 121.972 0.000 . . . . . . . 148 E N . 51833 1 94 . 1 . 1 12 12 GLU H H 1 7.778 0.000 . . . . . . . 149 E H . 51833 1 95 . 1 . 1 12 12 GLU HA H 1 4.013 0.000 . . . . . . . 149 E HA . 51833 1 96 . 1 . 1 12 12 GLU HB2 H 1 2.006 0.000 . . . . . . . 149 E HB2 . 51833 1 97 . 1 . 1 12 12 GLU HG2 H 1 2.198 0.000 . . . . . . . 149 E HG2 . 51833 1 98 . 1 . 1 12 12 GLU HG3 H 1 2.503 0.000 . . . . . . . 149 E HG3 . 51833 1 99 . 1 . 1 12 12 GLU CA C 13 58.317 0.000 . . . . . . . 149 E CA . 51833 1 100 . 1 . 1 12 12 GLU CB C 13 29.758 0.000 . . . . . . . 149 E CB . 51833 1 101 . 1 . 1 12 12 GLU CG C 13 37.056 0.000 . . . . . . . 149 E CG . 51833 1 102 . 1 . 1 12 12 GLU N N 15 117.781 0.000 . . . . . . . 149 E N . 51833 1 103 . 1 . 1 13 13 LEU H H 1 7.398 0.000 . . . . . . . 150 L H . 51833 1 104 . 1 . 1 13 13 LEU HA H 1 4.002 0.000 . . . . . . . 150 L HA . 51833 1 105 . 1 . 1 13 13 LEU HB2 H 1 1.713 0.000 . . . . . . . 150 L HB2 . 51833 1 106 . 1 . 1 13 13 LEU HB3 H 1 1.755 0.000 . . . . . . . 150 L HB3 . 51833 1 107 . 1 . 1 13 13 LEU CA C 13 57.194 0.000 . . . . . . . 150 L CA . 51833 1 108 . 1 . 1 13 13 LEU CB C 13 43.077 0.000 . . . . . . . 150 L CB . 51833 1 109 . 1 . 1 13 13 LEU N N 15 119.626 0.000 . . . . . . . 150 L N . 51833 1 110 . 1 . 1 14 14 GLY H H 1 7.204 0.000 . . . . . . . 151 G H . 51833 1 111 . 1 . 1 14 14 GLY HA2 H 1 4.404 0.000 . . . . . . . 151 G HA2 . 51833 1 112 . 1 . 1 14 14 GLY HA3 H 1 3.768 0.000 . . . . . . . 151 G HA3 . 51833 1 113 . 1 . 1 14 14 GLY CA C 13 44.038 0.000 . . . . . . . 151 G CA . 51833 1 114 . 1 . 1 14 14 GLY N N 15 103.478 0.000 . . . . . . . 151 G N . 51833 1 115 . 1 . 1 15 15 GLU H H 1 8.530 0.000 . . . . . . . 152 E H . 51833 1 116 . 1 . 1 15 15 GLU HA H 1 4.040 0.000 . . . . . . . 152 E HA . 51833 1 117 . 1 . 1 15 15 GLU HB2 H 1 2.012 0.000 . . . . . . . 152 E HB2 . 51833 1 118 . 1 . 1 15 15 GLU HB3 H 1 2.040 0.000 . . . . . . . 152 E HB3 . 51833 1 119 . 1 . 1 15 15 GLU CA C 13 58.472 0.000 . . . . . . . 152 E CA . 51833 1 120 . 1 . 1 15 15 GLU CB C 13 29.959 0.000 . . . . . . . 152 E CB . 51833 1 121 . 1 . 1 15 15 GLU N N 15 121.335 0.000 . . . . . . . 152 E N . 51833 1 122 . 1 . 1 16 16 GLY H H 1 9.009 0.000 . . . . . . . 153 G H . 51833 1 123 . 1 . 1 16 16 GLY HA2 H 1 3.975 0.000 . . . . . . . 153 G HA2 . 51833 1 124 . 1 . 1 16 16 GLY CA C 13 46.041 0.000 . . . . . . . 153 G CA . 51833 1 125 . 1 . 1 16 16 GLY N N 15 112.194 0.000 . . . . . . . 153 G N . 51833 1 126 . 1 . 1 17 17 LYS H H 1 7.230 0.000 . . . . . . . 154 K H . 51833 1 127 . 1 . 1 17 17 LYS HA H 1 4.486 0.000 . . . . . . . 154 K HA . 51833 1 128 . 1 . 1 17 17 LYS HB2 H 1 1.774 0.000 . . . . . . . 154 K HB2 . 51833 1 129 . 1 . 1 17 17 LYS CA C 13 55.527 0.000 . . . . . . . 154 K CA . 51833 1 130 . 1 . 1 17 17 LYS CB C 13 34.164 0.000 . . . . . . . 154 K CB . 51833 1 131 . 1 . 1 17 17 LYS N N 15 119.303 0.000 . . . . . . . 154 K N . 51833 1 132 . 1 . 1 18 18 ALA H H 1 8.141 0.000 . . . . . . . 155 A H . 51833 1 133 . 1 . 1 18 18 ALA HA H 1 5.152 0.000 . . . . . . . 155 A HA . 51833 1 134 . 1 . 1 18 18 ALA HB1 H 1 1.330 0.000 . . . . . . . 155 A HB# . 51833 1 135 . 1 . 1 18 18 ALA HB2 H 1 1.330 0.000 . . . . . . . 155 A HB# . 51833 1 136 . 1 . 1 18 18 ALA HB3 H 1 1.330 0.000 . . . . . . . 155 A HB# . 51833 1 137 . 1 . 1 18 18 ALA CA C 13 50.528 0.000 . . . . . . . 155 A CA . 51833 1 138 . 1 . 1 18 18 ALA CB C 13 24.664 0.000 . . . . . . . 155 A CB . 51833 1 139 . 1 . 1 18 18 ALA N N 15 121.660 0.000 . . . . . . . 155 A N . 51833 1 140 . 1 . 1 19 19 THR H H 1 8.764 0.000 . . . . . . . 156 T H . 51833 1 141 . 1 . 1 19 19 THR HA H 1 5.044 0.000 . . . . . . . 156 T HA . 51833 1 142 . 1 . 1 19 19 THR HB H 1 4.031 0.000 . . . . . . . 156 T HB . 51833 1 143 . 1 . 1 19 19 THR CA C 13 60.170 0.000 . . . . . . . 156 T CA . 51833 1 144 . 1 . 1 19 19 THR CB C 13 70.635 0.000 . . . . . . . 156 T CB . 51833 1 145 . 1 . 1 19 19 THR N N 15 112.797 0.000 . . . . . . . 156 T N . 51833 1 146 . 1 . 1 20 20 THR H H 1 8.462 0.000 . . . . . . . 157 T H . 51833 1 147 . 1 . 1 20 20 THR HA H 1 5.008 0.000 . . . . . . . 157 T HA . 51833 1 148 . 1 . 1 20 20 THR HB H 1 4.886 0.000 . . . . . . . 157 T HB . 51833 1 149 . 1 . 1 20 20 THR CA C 13 59.950 0.000 . . . . . . . 157 T CA . 51833 1 150 . 1 . 1 20 20 THR CB C 13 72.972 0.000 . . . . . . . 157 T CB . 51833 1 151 . 1 . 1 20 20 THR N N 15 110.744 0.000 . . . . . . . 157 T N . 51833 1 152 . 1 . 1 21 21 ALA H H 1 9.716 0.000 . . . . . . . 158 A H . 51833 1 153 . 1 . 1 21 21 ALA HA H 1 3.685 0.000 . . . . . . . 158 A HA . 51833 1 154 . 1 . 1 21 21 ALA HB1 H 1 1.955 0.000 . . . . . . . 158 A HB# . 51833 1 155 . 1 . 1 21 21 ALA HB2 H 1 1.955 0.000 . . . . . . . 158 A HB# . 51833 1 156 . 1 . 1 21 21 ALA HB3 H 1 1.955 0.000 . . . . . . . 158 A HB# . 51833 1 157 . 1 . 1 21 21 ALA CA C 13 55.791 0.000 . . . . . . . 158 A CA . 51833 1 158 . 1 . 1 21 21 ALA CB C 13 18.340 0.000 . . . . . . . 158 A CB . 51833 1 159 . 1 . 1 21 21 ALA N N 15 123.637 0.000 . . . . . . . 158 A N . 51833 1 160 . 1 . 1 22 22 HIS H H 1 8.859 0.000 . . . . . . . 159 H H . 51833 1 161 . 1 . 1 22 22 HIS HA H 1 4.039 0.000 . . . . . . . 159 H HA . 51833 1 162 . 1 . 1 22 22 HIS HB2 H 1 3.328 0.000 . . . . . . . 159 H HB2 . 51833 1 163 . 1 . 1 22 22 HIS CA C 13 60.674 0.000 . . . . . . . 159 H CA . 51833 1 164 . 1 . 1 22 22 HIS CB C 13 31.151 0.000 . . . . . . . 159 H CB . 51833 1 165 . 1 . 1 22 22 HIS N N 15 117.370 0.000 . . . . . . . 159 H N . 51833 1 166 . 1 . 1 23 23 ASP H H 1 8.141 0.000 . . . . . . . 160 D H . 51833 1 167 . 1 . 1 23 23 ASP HA H 1 4.283 0.000 . . . . . . . 160 D HA . 51833 1 168 . 1 . 1 23 23 ASP HB2 H 1 2.786 0.000 . . . . . . . 160 D HB2 . 51833 1 169 . 1 . 1 23 23 ASP HB3 H 1 2.868 0.000 . . . . . . . 160 D HB3 . 51833 1 170 . 1 . 1 23 23 ASP CA C 13 57.743 0.000 . . . . . . . 160 D CA . 51833 1 171 . 1 . 1 23 23 ASP CB C 13 41.081 0.000 . . . . . . . 160 D CB . 51833 1 172 . 1 . 1 23 23 ASP N N 15 121.561 0.000 . . . . . . . 160 D N . 51833 1 173 . 1 . 1 24 24 LEU H H 1 7.833 0.000 . . . . . . . 161 L H . 51833 1 174 . 1 . 1 24 24 LEU HA H 1 3.488 0.000 . . . . . . . 161 L HA . 51833 1 175 . 1 . 1 24 24 LEU HB2 H 1 1.104 0.000 . . . . . . . 161 L HB2 . 51833 1 176 . 1 . 1 24 24 LEU HB3 H 1 1.100 0.000 . . . . . . . 161 L HB3 . 51833 1 177 . 1 . 1 24 24 LEU HG H 1 1.866 0.000 . . . . . . . 161 L HG . 51833 1 178 . 1 . 1 24 24 LEU HD11 H 1 0.489 0.000 . . . . . . . 161 L QD1 . 51833 1 179 . 1 . 1 24 24 LEU HD12 H 1 0.489 0.000 . . . . . . . 161 L QD1 . 51833 1 180 . 1 . 1 24 24 LEU HD13 H 1 0.489 0.000 . . . . . . . 161 L QD1 . 51833 1 181 . 1 . 1 24 24 LEU HD21 H 1 0.569 0.000 . . . . . . . 161 L QD2 . 51833 1 182 . 1 . 1 24 24 LEU HD22 H 1 0.569 0.000 . . . . . . . 161 L QD2 . 51833 1 183 . 1 . 1 24 24 LEU HD23 H 1 0.569 0.000 . . . . . . . 161 L QD2 . 51833 1 184 . 1 . 1 24 24 LEU CA C 13 58.129 0.000 . . . . . . . 161 L CA . 51833 1 185 . 1 . 1 24 24 LEU CB C 13 41.102 0.000 . . . . . . . 161 L CB . 51833 1 186 . 1 . 1 24 24 LEU CD1 C 13 24.868 0.000 . . . . . . . 161 L CD* . 51833 1 187 . 1 . 1 24 24 LEU CD2 C 13 24.868 0.000 . . . . . . . 161 L CD* . 51833 1 188 . 1 . 1 24 24 LEU N N 15 118.734 0.000 . . . . . . . 161 L N . 51833 1 189 . 1 . 1 25 25 SER H H 1 8.229 0.000 . . . . . . . 162 S H . 51833 1 190 . 1 . 1 25 25 SER HB2 H 1 3.984 0.000 . . . . . . . 162 S QB . 51833 1 191 . 1 . 1 25 25 SER HB3 H 1 3.984 0.000 . . . . . . . 162 S QB . 51833 1 192 . 1 . 1 25 25 SER CA C 13 61.398 0.000 . . . . . . . 162 S CA . 51833 1 193 . 1 . 1 25 25 SER CB C 13 63.401 0.000 . . . . . . . 162 S CB . 51833 1 194 . 1 . 1 25 25 SER N N 15 113.027 0.000 . . . . . . . 162 S N . 51833 1 195 . 1 . 1 26 26 GLY H H 1 7.499 0.000 . . . . . . . 163 G H . 51833 1 196 . 1 . 1 26 26 GLY HA2 H 1 3.897 0.000 . . . . . . . 163 G HA2 . 51833 1 197 . 1 . 1 26 26 GLY HA3 H 1 3.984 0.000 . . . . . . . 163 G HA3 . 51833 1 198 . 1 . 1 26 26 GLY CA C 13 47.284 0.000 . . . . . . . 163 G CA . 51833 1 199 . 1 . 1 26 26 GLY N N 15 106.308 0.000 . . . . . . . 163 G N . 51833 1 200 . 1 . 1 27 27 LYS H H 1 7.686 0.000 . . . . . . . 164 K H . 51833 1 201 . 1 . 1 27 27 LYS HA H 1 4.111 0.000 . . . . . . . 164 K HA . 51833 1 202 . 1 . 1 27 27 LYS HB2 H 1 1.584 0.000 . . . . . . . 164 K HB2 . 51833 1 203 . 1 . 1 27 27 LYS HB3 H 1 1.615 0.000 . . . . . . . 164 K HB3 . 51833 1 204 . 1 . 1 27 27 LYS HG2 H 1 1.500 0.000 . . . . . . . 164 K HG2 . 51833 1 205 . 1 . 1 27 27 LYS HG3 H 1 1.510 0.000 . . . . . . . 164 K HG3 . 51833 1 206 . 1 . 1 27 27 LYS HD2 H 1 1.681 0.000 . . . . . . . 164 K HD2 . 51833 1 207 . 1 . 1 27 27 LYS HD3 H 1 1.733 0.000 . . . . . . . 164 K HD3 . 51833 1 208 . 1 . 1 27 27 LYS HE2 H 1 3.079 0.000 . . . . . . . 164 K HE2 . 51833 1 209 . 1 . 1 27 27 LYS HE3 H 1 3.067 0.000 . . . . . . . 164 K HE3 . 51833 1 210 . 1 . 1 27 27 LYS CA C 13 57.891 0.000 . . . . . . . 164 K CA . 51833 1 211 . 1 . 1 27 27 LYS CB C 13 33.058 0.000 . . . . . . . 164 K CB . 51833 1 212 . 1 . 1 27 27 LYS CG C 13 25.139 0.000 . . . . . . . 164 K CG . 51833 1 213 . 1 . 1 27 27 LYS CD C 13 28.638 0.000 . . . . . . . 164 K CD . 51833 1 214 . 1 . 1 27 27 LYS N N 15 119.882 0.000 . . . . . . . 164 K N . 51833 1 215 . 1 . 1 28 28 LEU H H 1 8.189 0.000 . . . . . . . 165 L H . 51833 1 216 . 1 . 1 28 28 LEU HA H 1 4.381 0.000 . . . . . . . 165 L HA . 51833 1 217 . 1 . 1 28 28 LEU HB2 H 1 1.495 0.000 . . . . . . . 165 L HB2 . 51833 1 218 . 1 . 1 28 28 LEU HB3 H 1 1.487 0.000 . . . . . . . 165 L HB3 . 51833 1 219 . 1 . 1 28 28 LEU HD11 H 1 0.539 0.000 . . . . . . . 165 L QD1 . 51833 1 220 . 1 . 1 28 28 LEU HD12 H 1 0.539 0.000 . . . . . . . 165 L QD1 . 51833 1 221 . 1 . 1 28 28 LEU HD13 H 1 0.539 0.000 . . . . . . . 165 L QD1 . 51833 1 222 . 1 . 1 28 28 LEU HD21 H 1 0.811 0.000 . . . . . . . 165 L QD2 . 51833 1 223 . 1 . 1 28 28 LEU HD22 H 1 0.811 0.000 . . . . . . . 165 L QD2 . 51833 1 224 . 1 . 1 28 28 LEU HD23 H 1 0.811 0.000 . . . . . . . 165 L QD2 . 51833 1 225 . 1 . 1 28 28 LEU CA C 13 55.303 0.000 . . . . . . . 165 L CA . 51833 1 226 . 1 . 1 28 28 LEU CD1 C 13 26.448 0.000 . . . . . . . 165 L CD1 . 51833 1 227 . 1 . 1 28 28 LEU CD2 C 13 26.468 0.000 . . . . . . . 165 L CD2 . 51833 1 228 . 1 . 1 28 28 LEU N N 15 115.472 0.000 . . . . . . . 165 L N . 51833 1 229 . 1 . 1 29 29 GLY H H 1 7.728 0.000 . . . . . . . 166 G H . 51833 1 230 . 1 . 1 29 29 GLY HA2 H 1 4.392 0.000 . . . . . . . 166 G QA . 51833 1 231 . 1 . 1 29 29 GLY HA3 H 1 4.392 0.000 . . . . . . . 166 G QA . 51833 1 232 . 1 . 1 29 29 GLY CA C 13 47.534 0.000 . . . . . . . 166 G CA . 51833 1 233 . 1 . 1 29 29 GLY N N 15 110.611 0.000 . . . . . . . 166 G N . 51833 1 234 . 1 . 1 30 30 THR H H 1 7.353 0.000 . . . . . . . 167 T H . 51833 1 235 . 1 . 1 30 30 THR CA C 13 60.079 0.000 . . . . . . . 167 T CA . 51833 1 236 . 1 . 1 30 30 THR CB C 13 73.776 0.000 . . . . . . . 167 T CB . 51833 1 237 . 1 . 1 30 30 THR N N 15 115.295 0.000 . . . . . . . 167 T N . 51833 1 238 . 1 . 1 31 31 PRO HA H 1 4.388 0.000 . . . . . . . 168 P HA . 51833 1 239 . 1 . 1 31 31 PRO HB2 H 1 2.581 0.000 . . . . . . . 168 P HB2 . 51833 1 240 . 1 . 1 31 31 PRO HB3 H 1 1.917 0.000 . . . . . . . 168 P HB3 . 51833 1 241 . 1 . 1 31 31 PRO CA C 13 63.649 0.000 . . . . . . . 168 P CA . 51833 1 242 . 1 . 1 31 31 PRO CB C 13 32.607 0.000 . . . . . . . 168 P CB . 51833 1 243 . 1 . 1 32 32 LYS H H 1 8.868 0.000 . . . . . . . 169 K H . 51833 1 244 . 1 . 1 32 32 LYS HA H 1 3.934 0.000 . . . . . . . 169 K HA . 51833 1 245 . 1 . 1 32 32 LYS HB2 H 1 1.422 0.000 . . . . . . . 169 K HB2 . 51833 1 246 . 1 . 1 32 32 LYS HB3 H 1 1.403 0.000 . . . . . . . 169 K HB3 . 51833 1 247 . 1 . 1 32 32 LYS CA C 13 61.232 0.000 . . . . . . . 169 K CA . 51833 1 248 . 1 . 1 32 32 LYS CB C 13 33.290 0.000 . . . . . . . 169 K CB . 51833 1 249 . 1 . 1 32 32 LYS N N 15 126.232 0.000 . . . . . . . 169 K N . 51833 1 250 . 1 . 1 33 33 LYS H H 1 8.884 0.000 . . . . . . . 170 K H . 51833 1 251 . 1 . 1 33 33 LYS HA H 1 4.091 0.000 . . . . . . . 170 K HA . 51833 1 252 . 1 . 1 33 33 LYS HB2 H 1 1.867 0.000 . . . . . . . 170 K HB2 . 51833 1 253 . 1 . 1 33 33 LYS CA C 13 60.040 0.000 . . . . . . . 170 K CA . 51833 1 254 . 1 . 1 33 33 LYS CB C 13 32.542 0.000 . . . . . . . 170 K CB . 51833 1 255 . 1 . 1 33 33 LYS N N 15 117.339 0.000 . . . . . . . 170 K N . 51833 1 256 . 1 . 1 34 34 GLU H H 1 6.995 0.000 . . . . . . . 171 E H . 51833 1 257 . 1 . 1 34 34 GLU HA H 1 4.277 0.000 . . . . . . . 171 E HA . 51833 1 258 . 1 . 1 34 34 GLU HB2 H 1 2.004 0.000 . . . . . . . 171 E HB2 . 51833 1 259 . 1 . 1 34 34 GLU CA C 13 58.510 0.000 . . . . . . . 171 E CA . 51833 1 260 . 1 . 1 34 34 GLU CB C 13 29.744 0.000 . . . . . . . 171 E CB . 51833 1 261 . 1 . 1 34 34 GLU N N 15 118.224 0.000 . . . . . . . 171 E N . 51833 1 262 . 1 . 1 35 35 ILE H H 1 7.613 0.000 . . . . . . . 172 I H . 51833 1 263 . 1 . 1 35 35 ILE HA H 1 3.470 0.000 . . . . . . . 172 I HA . 51833 1 264 . 1 . 1 35 35 ILE HB H 1 2.097 0.000 . . . . . . . 172 I HB . 51833 1 265 . 1 . 1 35 35 ILE HG12 H 1 1.326 0.000 . . . . . . . 172 I HG12 . 51833 1 266 . 1 . 1 35 35 ILE HG13 H 1 1.316 0.000 . . . . . . . 172 I HG13 . 51833 1 267 . 1 . 1 35 35 ILE HG21 H 1 0.768 0.000 . . . . . . . 172 I QG2 . 51833 1 268 . 1 . 1 35 35 ILE HG22 H 1 0.768 0.000 . . . . . . . 172 I QG2 . 51833 1 269 . 1 . 1 35 35 ILE HG23 H 1 0.768 0.000 . . . . . . . 172 I QG2 . 51833 1 270 . 1 . 1 35 35 ILE HD11 H 1 0.570 0.000 . . . . . . . 172 I QD1 . 51833 1 271 . 1 . 1 35 35 ILE HD12 H 1 0.570 0.000 . . . . . . . 172 I QD1 . 51833 1 272 . 1 . 1 35 35 ILE HD13 H 1 0.570 0.000 . . . . . . . 172 I QD1 . 51833 1 273 . 1 . 1 35 35 ILE CA C 13 62.813 0.000 . . . . . . . 172 I CA . 51833 1 274 . 1 . 1 35 35 ILE CB C 13 36.215 0.000 . . . . . . . 172 I CB . 51833 1 275 . 1 . 1 35 35 ILE CG1 C 13 27.692 0.000 . . . . . . . 172 I CG1 . 51833 1 276 . 1 . 1 35 35 ILE CG2 C 13 18.377 0.000 . . . . . . . 172 I CG2 . 51833 1 277 . 1 . 1 35 35 ILE CD1 C 13 11.061 0.000 . . . . . . . 172 I CD1 . 51833 1 278 . 1 . 1 35 35 ILE N N 15 118.487 0.000 . . . . . . . 172 I N . 51833 1 279 . 1 . 1 36 36 SER H H 1 8.762 0.000 . . . . . . . 173 S H . 51833 1 280 . 1 . 1 36 36 SER CA C 13 63.098 0.000 . . . . . . . 173 S CA . 51833 1 281 . 1 . 1 36 36 SER CB C 13 61.550 0.000 . . . . . . . 173 S CB . 51833 1 282 . 1 . 1 36 36 SER N N 15 114.047 0.000 . . . . . . . 173 S N . 51833 1 283 . 1 . 1 37 37 ARG H H 1 7.214 0.000 . . . . . . . 174 R H . 51833 1 284 . 1 . 1 37 37 ARG HA H 1 4.048 0.000 . . . . . . . 174 R HA . 51833 1 285 . 1 . 1 37 37 ARG HB2 H 1 2.032 0.000 . . . . . . . 174 R HB2 . 51833 1 286 . 1 . 1 37 37 ARG CA C 13 60.119 0.000 . . . . . . . 174 R CA . 51833 1 287 . 1 . 1 37 37 ARG CB C 13 30.407 0.000 . . . . . . . 174 R CB . 51833 1 288 . 1 . 1 37 37 ARG N N 15 119.029 0.000 . . . . . . . 174 R N . 51833 1 289 . 1 . 1 38 38 VAL H H 1 7.539 0.000 . . . . . . . 175 V H . 51833 1 290 . 1 . 1 38 38 VAL HA H 1 3.757 0.000 . . . . . . . 175 V HA . 51833 1 291 . 1 . 1 38 38 VAL HB H 1 1.967 0.000 . . . . . . . 175 V HB . 51833 1 292 . 1 . 1 38 38 VAL HG21 H 1 0.832 0.000 . . . . . . . 175 V QG2 . 51833 1 293 . 1 . 1 38 38 VAL HG22 H 1 0.832 0.000 . . . . . . . 175 V QG2 . 51833 1 294 . 1 . 1 38 38 VAL HG23 H 1 0.832 0.000 . . . . . . . 175 V QG2 . 51833 1 295 . 1 . 1 38 38 VAL CA C 13 66.185 0.000 . . . . . . . 175 V CA . 51833 1 296 . 1 . 1 38 38 VAL CB C 13 31.526 0.000 . . . . . . . 175 V CB . 51833 1 297 . 1 . 1 38 38 VAL N N 15 120.562 0.000 . . . . . . . 175 V N . 51833 1 298 . 1 . 1 39 39 LEU H H 1 8.343 0.000 . . . . . . . 176 L H . 51833 1 299 . 1 . 1 39 39 LEU HA H 1 3.409 0.000 . . . . . . . 176 L HA . 51833 1 300 . 1 . 1 39 39 LEU HB2 H 1 0.894 0.000 . . . . . . . 176 L HB2 . 51833 1 301 . 1 . 1 39 39 LEU HB3 H 1 0.945 0.000 . . . . . . . 176 L HB3 . 51833 1 302 . 1 . 1 39 39 LEU HD11 H 1 -0.007 0.000 . . . . . . . 176 L QD1 . 51833 1 303 . 1 . 1 39 39 LEU HD12 H 1 -0.007 0.000 . . . . . . . 176 L QD1 . 51833 1 304 . 1 . 1 39 39 LEU HD13 H 1 -0.007 0.000 . . . . . . . 176 L QD1 . 51833 1 305 . 1 . 1 39 39 LEU HD21 H 1 1.015 0.000 . . . . . . . 176 L QD2 . 51833 1 306 . 1 . 1 39 39 LEU HD22 H 1 1.015 0.000 . . . . . . . 176 L QD2 . 51833 1 307 . 1 . 1 39 39 LEU HD23 H 1 1.015 0.000 . . . . . . . 176 L QD2 . 51833 1 308 . 1 . 1 39 39 LEU CA C 13 58.489 0.000 . . . . . . . 176 L CA . 51833 1 309 . 1 . 1 39 39 LEU CB C 13 38.675 0.000 . . . . . . . 176 L CB . 51833 1 310 . 1 . 1 39 39 LEU CD1 C 13 24.653 0.000 . . . . . . . 176 L CD1 . 51833 1 311 . 1 . 1 39 39 LEU CD2 C 13 24.610 0.000 . . . . . . . 176 L CD2 . 51833 1 312 . 1 . 1 39 39 LEU N N 15 121.543 0.000 . . . . . . . 176 L N . 51833 1 313 . 1 . 1 40 40 TYR H H 1 7.864 0.000 . . . . . . . 177 Y H . 51833 1 314 . 1 . 1 40 40 TYR HA H 1 4.200 0.000 . . . . . . . 177 Y HA . 51833 1 315 . 1 . 1 40 40 TYR HB2 H 1 3.127 0.000 . . . . . . . 177 Y HB2 . 51833 1 316 . 1 . 1 40 40 TYR HB3 H 1 3.155 0.000 . . . . . . . 177 Y HB3 . 51833 1 317 . 1 . 1 40 40 TYR CA C 13 63.013 0.000 . . . . . . . 177 Y CA . 51833 1 318 . 1 . 1 40 40 TYR CB C 13 38.058 0.000 . . . . . . . 177 Y CB . 51833 1 319 . 1 . 1 40 40 TYR N N 15 115.451 0.000 . . . . . . . 177 Y N . 51833 1 320 . 1 . 1 41 41 SER H H 1 7.765 0.000 . . . . . . . 178 S H . 51833 1 321 . 1 . 1 41 41 SER HA H 1 4.183 0.000 . . . . . . . 178 S HA . 51833 1 322 . 1 . 1 41 41 SER CA C 13 61.771 0.000 . . . . . . . 178 S CA . 51833 1 323 . 1 . 1 41 41 SER CB C 13 63.031 0.000 . . . . . . . 178 S CB . 51833 1 324 . 1 . 1 41 41 SER N N 15 115.823 0.000 . . . . . . . 178 S N . 51833 1 325 . 1 . 1 42 42 LEU H H 1 8.601 0.000 . . . . . . . 179 L H . 51833 1 326 . 1 . 1 42 42 LEU HA H 1 4.012 0.000 . . . . . . . 179 L HA . 51833 1 327 . 1 . 1 42 42 LEU HB2 H 1 2.133 0.000 . . . . . . . 179 L HB2 . 51833 1 328 . 1 . 1 42 42 LEU HB3 H 1 1.211 0.000 . . . . . . . 179 L HB3 . 51833 1 329 . 1 . 1 42 42 LEU HG H 1 1.325 0.000 . . . . . . . 179 L HG . 51833 1 330 . 1 . 1 42 42 LEU HD11 H 1 -0.086 0.000 . . . . . . . 179 L QD1 . 51833 1 331 . 1 . 1 42 42 LEU HD12 H 1 -0.086 0.000 . . . . . . . 179 L QD1 . 51833 1 332 . 1 . 1 42 42 LEU HD13 H 1 -0.086 0.000 . . . . . . . 179 L QD1 . 51833 1 333 . 1 . 1 42 42 LEU HD21 H 1 0.454 0.000 . . . . . . . 179 L QD2 . 51833 1 334 . 1 . 1 42 42 LEU HD22 H 1 0.454 0.000 . . . . . . . 179 L QD2 . 51833 1 335 . 1 . 1 42 42 LEU HD23 H 1 0.454 0.000 . . . . . . . 179 L QD2 . 51833 1 336 . 1 . 1 42 42 LEU CA C 13 58.059 0.000 . . . . . . . 179 L CA . 51833 1 337 . 1 . 1 42 42 LEU CB C 13 43.077 0.000 . . . . . . . 179 L CB . 51833 1 338 . 1 . 1 42 42 LEU CG C 13 29.600 0.000 . . . . . . . 179 L CG . 51833 1 339 . 1 . 1 42 42 LEU CD1 C 13 24.130 0.000 . . . . . . . 179 L CD* . 51833 1 340 . 1 . 1 42 42 LEU CD2 C 13 24.130 0.000 . . . . . . . 179 L CD* . 51833 1 341 . 1 . 1 42 42 LEU N N 15 120.756 0.000 . . . . . . . 179 L N . 51833 1 342 . 1 . 1 43 43 ALA H H 1 8.715 0.000 . . . . . . . 180 A H . 51833 1 343 . 1 . 1 43 43 ALA HA H 1 4.579 0.000 . . . . . . . 180 A HA . 51833 1 344 . 1 . 1 43 43 ALA HB1 H 1 1.741 0.000 . . . . . . . 180 A HB# . 51833 1 345 . 1 . 1 43 43 ALA HB2 H 1 1.741 0.000 . . . . . . . 180 A HB# . 51833 1 346 . 1 . 1 43 43 ALA HB3 H 1 1.741 0.000 . . . . . . . 180 A HB# . 51833 1 347 . 1 . 1 43 43 ALA CA C 13 55.422 0.000 . . . . . . . 180 A CA . 51833 1 348 . 1 . 1 43 43 ALA CB C 13 18.203 0.000 . . . . . . . 180 A CB . 51833 1 349 . 1 . 1 43 43 ALA N N 15 123.623 0.000 . . . . . . . 180 A N . 51833 1 350 . 1 . 1 44 44 LYS H H 1 8.215 0.000 . . . . . . . 181 K H . 51833 1 351 . 1 . 1 44 44 LYS HA H 1 4.148 0.000 . . . . . . . 181 K HA . 51833 1 352 . 1 . 1 44 44 LYS HB2 H 1 2.053 0.000 . . . . . . . 181 K HB2 . 51833 1 353 . 1 . 1 44 44 LYS HB3 H 1 2.087 0.000 . . . . . . . 181 K HB3 . 51833 1 354 . 1 . 1 44 44 LYS HD2 H 1 1.787 0.000 . . . . . . . 181 K HD2 . 51833 1 355 . 1 . 1 44 44 LYS HE2 H 1 3.055 0.000 . . . . . . . 181 K HE2 . 51833 1 356 . 1 . 1 44 44 LYS CA C 13 59.546 0.000 . . . . . . . 181 K CA . 51833 1 357 . 1 . 1 44 44 LYS CB C 13 32.185 0.000 . . . . . . . 181 K CB . 51833 1 358 . 1 . 1 44 44 LYS CD C 13 29.556 0.000 . . . . . . . 181 K CD . 51833 1 359 . 1 . 1 44 44 LYS CE C 13 42.455 0.000 . . . . . . . 181 K CE . 51833 1 360 . 1 . 1 44 44 LYS N N 15 122.427 0.000 . . . . . . . 181 K N . 51833 1 361 . 1 . 1 45 45 LYS H H 1 7.585 0.000 . . . . . . . 182 K H . 51833 1 362 . 1 . 1 45 45 LYS HA H 1 4.415 0.000 . . . . . . . 182 K HA . 51833 1 363 . 1 . 1 45 45 LYS HB2 H 1 2.116 0.000 . . . . . . . 182 K HB2 . 51833 1 364 . 1 . 1 45 45 LYS HB3 H 1 1.875 0.000 . . . . . . . 182 K HB3 . 51833 1 365 . 1 . 1 45 45 LYS HD2 H 1 1.819 0.000 . . . . . . . 182 K HD2 . 51833 1 366 . 1 . 1 45 45 LYS HD3 H 1 1.549 0.000 . . . . . . . 182 K HD3 . 51833 1 367 . 1 . 1 45 45 LYS HE2 H 1 2.981 0.000 . . . . . . . 182 K HE2 . 51833 1 368 . 1 . 1 45 45 LYS CA C 13 57.377 0.000 . . . . . . . 182 K CA . 51833 1 369 . 1 . 1 45 45 LYS CB C 13 34.060 0.000 . . . . . . . 182 K CB . 51833 1 370 . 1 . 1 45 45 LYS CD C 13 26.590 0.000 . . . . . . . 182 K CD . 51833 1 371 . 1 . 1 45 45 LYS CE C 13 42.425 0.000 . . . . . . . 182 K CE . 51833 1 372 . 1 . 1 45 45 LYS N N 15 115.637 0.000 . . . . . . . 182 K N . 51833 1 373 . 1 . 1 46 46 GLY H H 1 7.968 0.000 . . . . . . . 183 G H . 51833 1 374 . 1 . 1 46 46 GLY HA2 H 1 4.420 0.000 . . . . . . . 183 G HA2 . 51833 1 375 . 1 . 1 46 46 GLY HA3 H 1 4.426 0.000 . . . . . . . 183 G HA3 . 51833 1 376 . 1 . 1 46 46 GLY CA C 13 45.945 0.000 . . . . . . . 183 G CA . 51833 1 377 . 1 . 1 46 46 GLY N N 15 107.203 0.000 . . . . . . . 183 G N . 51833 1 378 . 1 . 1 47 47 LYS H H 1 7.993 0.000 . . . . . . . 184 K H . 51833 1 379 . 1 . 1 47 47 LYS HA H 1 4.504 0.000 . . . . . . . 184 K HA . 51833 1 380 . 1 . 1 47 47 LYS HB2 H 1 1.889 0.000 . . . . . . . 184 K HB2 . 51833 1 381 . 1 . 1 47 47 LYS HB3 H 1 1.891 0.000 . . . . . . . 184 K HB3 . 51833 1 382 . 1 . 1 47 47 LYS CA C 13 56.214 0.000 . . . . . . . 184 K CA . 51833 1 383 . 1 . 1 47 47 LYS CB C 13 33.755 0.000 . . . . . . . 184 K CB . 51833 1 384 . 1 . 1 47 47 LYS N N 15 114.842 0.000 . . . . . . . 184 K N . 51833 1 385 . 1 . 1 48 48 LEU H H 1 6.870 0.000 . . . . . . . 185 L H . 51833 1 386 . 1 . 1 48 48 LEU HA H 1 5.222 0.000 . . . . . . . 185 L HA . 51833 1 387 . 1 . 1 48 48 LEU HB2 H 1 1.795 0.000 . . . . . . . 185 L HB2 . 51833 1 388 . 1 . 1 48 48 LEU HB3 H 1 1.408 0.000 . . . . . . . 185 L HB3 . 51833 1 389 . 1 . 1 48 48 LEU HD11 H 1 0.854 0.000 . . . . . . . 185 L QD1 . 51833 1 390 . 1 . 1 48 48 LEU HD12 H 1 0.854 0.000 . . . . . . . 185 L QD1 . 51833 1 391 . 1 . 1 48 48 LEU HD13 H 1 0.854 0.000 . . . . . . . 185 L QD1 . 51833 1 392 . 1 . 1 48 48 LEU CA C 13 52.795 0.000 . . . . . . . 185 L CA . 51833 1 393 . 1 . 1 48 48 LEU CB C 13 47.150 0.000 . . . . . . . 185 L CB . 51833 1 394 . 1 . 1 48 48 LEU CD1 C 13 25.629 0.000 . . . . . . . 185 L CD1 . 51833 1 395 . 1 . 1 48 48 LEU CD2 C 13 26.468 0.000 . . . . . . . 185 L CD2 . 51833 1 396 . 1 . 1 48 48 LEU N N 15 113.943 0.000 . . . . . . . 185 L N . 51833 1 397 . 1 . 1 49 49 GLN H H 1 9.246 0.000 . . . . . . . 186 Q H . 51833 1 398 . 1 . 1 49 49 GLN HA H 1 4.639 0.000 . . . . . . . 186 Q HA . 51833 1 399 . 1 . 1 49 49 GLN HB2 H 1 1.898 0.000 . . . . . . . 186 Q HB2 . 51833 1 400 . 1 . 1 49 49 GLN HE21 H 1 7.632 0.000 . . . . . . . 186 Q HE21 . 51833 1 401 . 1 . 1 49 49 GLN HE22 H 1 6.848 0.000 . . . . . . . 186 Q HE22 . 51833 1 402 . 1 . 1 49 49 GLN CA C 13 54.678 0.000 . . . . . . . 186 Q CA . 51833 1 403 . 1 . 1 49 49 GLN CB C 13 32.876 0.000 . . . . . . . 186 Q CB . 51833 1 404 . 1 . 1 49 49 GLN N N 15 118.683 0.000 . . . . . . . 186 Q N . 51833 1 405 . 1 . 1 49 49 GLN NE2 N 15 112.514 0.000 . . . . . . . 186 Q NE2 . 51833 1 406 . 1 . 1 50 50 LYS H H 1 8.292 0.000 . . . . . . . 187 K H . 51833 1 407 . 1 . 1 50 50 LYS HA H 1 4.240 0.000 . . . . . . . 187 K HA . 51833 1 408 . 1 . 1 50 50 LYS HB2 H 1 1.110 0.000 . . . . . . . 187 K HB2 . 51833 1 409 . 1 . 1 50 50 LYS CA C 13 54.622 0.000 . . . . . . . 187 K CA . 51833 1 410 . 1 . 1 50 50 LYS CB C 13 34.355 0.000 . . . . . . . 187 K CB . 51833 1 411 . 1 . 1 50 50 LYS N N 15 124.172 0.000 . . . . . . . 187 K N . 51833 1 412 . 1 . 1 51 51 GLU H H 1 9.045 0.000 . . . . . . . 188 E H . 51833 1 413 . 1 . 1 51 51 GLU HA H 1 4.464 0.000 . . . . . . . 188 E HA . 51833 1 414 . 1 . 1 51 51 GLU HB2 H 1 1.903 0.000 . . . . . . . 188 E HB2 . 51833 1 415 . 1 . 1 51 51 GLU HB3 H 1 1.685 0.000 . . . . . . . 188 E HB3 . 51833 1 416 . 1 . 1 51 51 GLU CA C 13 54.657 0.000 . . . . . . . 188 E CA . 51833 1 417 . 1 . 1 51 51 GLU CB C 13 31.855 0.000 . . . . . . . 188 E CB . 51833 1 418 . 1 . 1 51 51 GLU N N 15 128.289 0.000 . . . . . . . 188 E N . 51833 1 419 . 1 . 1 52 52 ALA H H 1 8.258 0.000 . . . . . . . 189 A H . 51833 1 420 . 1 . 1 52 52 ALA HA H 1 4.061 0.000 . . . . . . . 189 A HA . 51833 1 421 . 1 . 1 52 52 ALA HB1 H 1 1.369 0.000 . . . . . . . 189 A HB# . 51833 1 422 . 1 . 1 52 52 ALA HB2 H 1 1.369 0.000 . . . . . . . 189 A HB# . 51833 1 423 . 1 . 1 52 52 ALA HB3 H 1 1.369 0.000 . . . . . . . 189 A HB# . 51833 1 424 . 1 . 1 52 52 ALA CA C 13 53.194 0.000 . . . . . . . 189 A CA . 51833 1 425 . 1 . 1 52 52 ALA CB C 13 19.343 0.000 . . . . . . . 189 A CB . 51833 1 426 . 1 . 1 52 52 ALA N N 15 125.289 0.000 . . . . . . . 189 A N . 51833 1 427 . 1 . 1 53 53 GLY H H 1 7.691 0.000 . . . . . . . 190 G H . 51833 1 428 . 1 . 1 53 53 GLY HA2 H 1 4.016 0.000 . . . . . . . 190 G HA2 . 51833 1 429 . 1 . 1 53 53 GLY HA3 H 1 4.020 0.000 . . . . . . . 190 G HA3 . 51833 1 430 . 1 . 1 53 53 GLY CA C 13 45.047 0.000 . . . . . . . 190 G CA . 51833 1 431 . 1 . 1 53 53 GLY N N 15 107.194 0.000 . . . . . . . 190 G N . 51833 1 432 . 1 . 1 54 54 THR H H 1 8.211 0.000 . . . . . . . 191 T H . 51833 1 433 . 1 . 1 54 54 THR CA C 13 57.868 0.000 . . . . . . . 191 T CA . 51833 1 434 . 1 . 1 54 54 THR CB C 13 70.706 0.000 . . . . . . . 191 T CB . 51833 1 435 . 1 . 1 54 54 THR N N 15 113.294 0.000 . . . . . . . 191 T N . 51833 1 436 . 1 . 1 55 55 PRO HA H 1 5.215 0.000 . . . . . . . 192 P HA . 51833 1 437 . 1 . 1 55 55 PRO HG2 H 1 2.116 0.000 . . . . . . . 192 P HG2 . 51833 1 438 . 1 . 1 55 55 PRO HG3 H 1 1.917 0.000 . . . . . . . 192 P HG3 . 51833 1 439 . 1 . 1 55 55 PRO CA C 13 63.103 0.000 . . . . . . . 192 P CA . 51833 1 440 . 1 . 1 55 55 PRO CG C 13 25.101 0.000 . . . . . . . 192 P CG . 51833 1 441 . 1 . 1 56 56 PRO HB2 H 1 1.451 0.000 . . . . . . . 193 P HB2 . 51833 1 442 . 1 . 1 56 56 PRO CA C 13 63.480 0.000 . . . . . . . 193 P CA . 51833 1 443 . 1 . 1 56 56 PRO CB C 13 32.423 0.000 . . . . . . . 193 P CB . 51833 1 444 . 1 . 1 57 57 LEU H H 1 7.377 0.000 . . . . . . . 194 L H . 51833 1 445 . 1 . 1 57 57 LEU HA H 1 4.824 0.000 . . . . . . . 194 L HA . 51833 1 446 . 1 . 1 57 57 LEU HB2 H 1 1.282 0.000 . . . . . . . 194 L HB2 . 51833 1 447 . 1 . 1 57 57 LEU HB3 H 1 1.430 0.000 . . . . . . . 194 L HB3 . 51833 1 448 . 1 . 1 57 57 LEU CA C 13 53.313 0.000 . . . . . . . 194 L CA . 51833 1 449 . 1 . 1 57 57 LEU CB C 13 45.575 0.000 . . . . . . . 194 L CB . 51833 1 450 . 1 . 1 57 57 LEU N N 15 119.499 0.000 . . . . . . . 194 L N . 51833 1 451 . 1 . 1 58 58 TRP H H 1 8.916 0.000 . . . . . . . 195 W H . 51833 1 452 . 1 . 1 58 58 TRP HA H 1 5.214 0.000 . . . . . . . 195 W HA . 51833 1 453 . 1 . 1 58 58 TRP HB2 H 1 2.913 0.000 . . . . . . . 195 W HB2 . 51833 1 454 . 1 . 1 58 58 TRP HB3 H 1 2.824 0.000 . . . . . . . 195 W HB3 . 51833 1 455 . 1 . 1 58 58 TRP HE1 H 1 9.756 0.000 . . . . . . . 195 W HE1 . 51833 1 456 . 1 . 1 58 58 TRP CA C 13 56.334 0.000 . . . . . . . 195 W CA . 51833 1 457 . 1 . 1 58 58 TRP CB C 13 32.226 0.000 . . . . . . . 195 W CB . 51833 1 458 . 1 . 1 58 58 TRP N N 15 120.048 0.000 . . . . . . . 195 W N . 51833 1 459 . 1 . 1 58 58 TRP NE1 N 15 128.469 0.000 . . . . . . . 195 W NE1 . 51833 1 460 . 1 . 1 59 59 LYS H H 1 8.584 0.000 . . . . . . . 196 K H . 51833 1 461 . 1 . 1 59 59 LYS HA H 1 5.030 0.000 . . . . . . . 196 K HA . 51833 1 462 . 1 . 1 59 59 LYS HB2 H 1 1.820 0.000 . . . . . . . 196 K HB2 . 51833 1 463 . 1 . 1 59 59 LYS HG2 H 1 1.389 0.000 . . . . . . . 196 K HG2 . 51833 1 464 . 1 . 1 59 59 LYS HD2 H 1 1.545 0.000 . . . . . . . 196 K HD2 . 51833 1 465 . 1 . 1 59 59 LYS CA C 13 54.227 0.000 . . . . . . . 196 K CA . 51833 1 466 . 1 . 1 59 59 LYS CB C 13 37.466 0.000 . . . . . . . 196 K CB . 51833 1 467 . 1 . 1 59 59 LYS CG C 13 22.574 0.000 . . . . . . . 196 K CG . 51833 1 468 . 1 . 1 59 59 LYS CD C 13 30.154 0.000 . . . . . . . 196 K CD . 51833 1 469 . 1 . 1 59 59 LYS N N 15 116.426 0.000 . . . . . . . 196 K N . 51833 1 470 . 1 . 1 60 60 ILE H H 1 8.829 0.000 . . . . . . . 197 I H . 51833 1 471 . 1 . 1 60 60 ILE HA H 1 4.116 0.000 . . . . . . . 197 I HA . 51833 1 472 . 1 . 1 60 60 ILE HB H 1 1.845 0.000 . . . . . . . 197 I HB . 51833 1 473 . 1 . 1 60 60 ILE HG12 H 1 1.279 0.000 . . . . . . . 197 I HG12 . 51833 1 474 . 1 . 1 60 60 ILE HG21 H 1 1.028 0.000 . . . . . . . 197 I QG2 . 51833 1 475 . 1 . 1 60 60 ILE HG22 H 1 1.028 0.000 . . . . . . . 197 I QG2 . 51833 1 476 . 1 . 1 60 60 ILE HG23 H 1 1.028 0.000 . . . . . . . 197 I QG2 . 51833 1 477 . 1 . 1 60 60 ILE HD11 H 1 0.955 0.000 . . . . . . . 197 I QD1 . 51833 1 478 . 1 . 1 60 60 ILE HD12 H 1 0.955 0.000 . . . . . . . 197 I QD1 . 51833 1 479 . 1 . 1 60 60 ILE HD13 H 1 0.955 0.000 . . . . . . . 197 I QD1 . 51833 1 480 . 1 . 1 60 60 ILE CA C 13 62.159 0.000 . . . . . . . 197 I CA . 51833 1 481 . 1 . 1 60 60 ILE CB C 13 38.191 0.000 . . . . . . . 197 I CB . 51833 1 482 . 1 . 1 60 60 ILE CG1 C 13 28.919 0.000 . . . . . . . 197 I CG1 . 51833 1 483 . 1 . 1 60 60 ILE CD1 C 13 12.993 0.000 . . . . . . . 197 I CD1 . 51833 1 484 . 1 . 1 60 60 ILE N N 15 121.522 0.000 . . . . . . . 197 I N . 51833 1 485 . 1 . 1 61 61 ALA H H 1 7.694 0.000 . . . . . . . 198 A H . 51833 1 486 . 1 . 1 61 61 ALA HA H 1 4.325 0.000 . . . . . . . 198 A HA . 51833 1 487 . 1 . 1 61 61 ALA HB1 H 1 1.171 0.000 . . . . . . . 198 A HB# . 51833 1 488 . 1 . 1 61 61 ALA HB2 H 1 1.171 0.000 . . . . . . . 198 A HB# . 51833 1 489 . 1 . 1 61 61 ALA HB3 H 1 1.171 0.000 . . . . . . . 198 A HB# . 51833 1 490 . 1 . 1 61 61 ALA CA C 13 52.530 0.000 . . . . . . . 198 A CA . 51833 1 491 . 1 . 1 61 61 ALA CB C 13 19.432 0.000 . . . . . . . 198 A CB . 51833 1 492 . 1 . 1 61 61 ALA N N 15 128.655 0.000 . . . . . . . 198 A N . 51833 1 493 . 1 . 1 62 62 VAL H H 1 8.063 0.000 . . . . . . . 199 V H . 51833 1 494 . 1 . 1 62 62 VAL HA H 1 4.172 0.000 . . . . . . . 199 V HA . 51833 1 495 . 1 . 1 62 62 VAL HB H 1 2.071 0.000 . . . . . . . 199 V HB . 51833 1 496 . 1 . 1 62 62 VAL CA C 13 62.253 0.000 . . . . . . . 199 V CA . 51833 1 497 . 1 . 1 62 62 VAL CB C 13 33.429 0.000 . . . . . . . 199 V CB . 51833 1 498 . 1 . 1 62 62 VAL N N 15 120.596 0.000 . . . . . . . 199 V N . 51833 1 499 . 1 . 1 63 63 SER H H 1 8.493 0.000 . . . . . . . 200 S H . 51833 1 500 . 1 . 1 63 63 SER HA H 1 4.559 0.000 . . . . . . . 200 S HA . 51833 1 501 . 1 . 1 63 63 SER HB2 H 1 3.943 0.000 . . . . . . . 200 S HB2 . 51833 1 502 . 1 . 1 63 63 SER HB3 H 1 3.929 0.000 . . . . . . . 200 S HB3 . 51833 1 503 . 1 . 1 63 63 SER CA C 13 58.478 0.000 . . . . . . . 200 S CA . 51833 1 504 . 1 . 1 63 63 SER CB C 13 64.311 0.000 . . . . . . . 200 S CB . 51833 1 505 . 1 . 1 63 63 SER N N 15 119.867 0.000 . . . . . . . 200 S N . 51833 1 506 . 1 . 1 64 64 THR H H 1 8.254 0.000 . . . . . . . 201 T H . 51833 1 507 . 1 . 1 64 64 THR HA H 1 4.413 0.000 . . . . . . . 201 T HA . 51833 1 508 . 1 . 1 64 64 THR CA C 13 62.124 0.000 . . . . . . . 201 T CA . 51833 1 509 . 1 . 1 64 64 THR CB C 13 70.070 0.000 . . . . . . . 201 T CB . 51833 1 510 . 1 . 1 64 64 THR N N 15 116.206 0.000 . . . . . . . 201 T N . 51833 1 511 . 1 . 1 65 65 GLN H H 1 7.969 0.000 . . . . . . . 202 Q H . 51833 1 512 . 1 . 1 65 65 GLN HB2 H 1 2.139 0.000 . . . . . . . 202 Q HB2 . 51833 1 513 . 1 . 1 65 65 GLN HB3 H 1 1.942 0.000 . . . . . . . 202 Q HB3 . 51833 1 514 . 1 . 1 65 65 GLN HE21 H 1 7.471 0.000 . . . . . . . 202 Q HE21 . 51833 1 515 . 1 . 1 65 65 GLN HE22 H 1 6.769 0.000 . . . . . . . 202 Q HE22 . 51833 1 516 . 1 . 1 65 65 GLN CA C 13 57.801 0.000 . . . . . . . 202 Q CA . 51833 1 517 . 1 . 1 65 65 GLN CB C 13 30.705 0.000 . . . . . . . 202 Q CB . 51833 1 518 . 1 . 1 65 65 GLN N N 15 127.011 0.000 . . . . . . . 202 Q N . 51833 1 519 . 1 . 1 65 65 GLN NE2 N 15 112.350 0.000 . . . . . . . 202 Q NE2 . 51833 1 stop_ save_