data_52732 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52732 _Entry.Title ; GB1 Histag Atg12_42-62 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-11-29 _Entry.Accession_date 2024-11-29 _Entry.Last_release_date 2024-11-29 _Entry.Original_release_date 2024-11-29 _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 Yuko Fujioka . . . . 52732 2 Takuma Tsuji . . . . 52732 3 Tetsuya Katani . . . . 52732 4 Hiroyuki Kumeta . . . . 52732 5 Toyoshi Fujimoto . . . . 52732 6 Hitoshi Nakatogawa . . . . 52732 7 Nobuo Noda . N. . . 52732 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52732 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 230 52732 '15N chemical shifts' 78 52732 '1H chemical shifts' 300 52732 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 1 . . 2025-09-05 . original BMRB . 52732 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52732 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Phase separation promotes Atg8 lipidation for autophagy progression ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Yuko Fujioka . . . . 52732 1 2 Takuma Tsuji . . . . 52732 1 3 Tetsuya Katani . . . . 52732 1 4 Hiroyuki Kumeta . . . . 52732 1 5 Toyoshi Fujimoto . . . . 52732 1 6 Hitoshi Nakatogawa . . . . 52732 1 7 Nobuo Noda . N. . . 52732 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52732 _Assembly.ID 1 _Assembly.Name 'GB1H6 Atg12_42-62' _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 'GB1H6 Atg12_42-62' 1 $entity_1 . . yes native no no . . . 52732 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52732 _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 ; MEYKLILNGKTLKGETTTEA VDAATAEKVFKQYANDNGVD GEWTYDDATKTFTVTEHSHH HHHHGSSGSSTVQNRLELFS RRLSQLGLASD ; _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 91 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . MET . 52732 1 2 . GLU . 52732 1 3 . TYR . 52732 1 4 . LYS . 52732 1 5 . LEU . 52732 1 6 . ILE . 52732 1 7 . LEU . 52732 1 8 . ASN . 52732 1 9 . GLY . 52732 1 10 . LYS . 52732 1 11 . THR . 52732 1 12 . LEU . 52732 1 13 . LYS . 52732 1 14 . GLY . 52732 1 15 . GLU . 52732 1 16 . THR . 52732 1 17 . THR . 52732 1 18 . THR . 52732 1 19 . GLU . 52732 1 20 . ALA . 52732 1 21 . VAL . 52732 1 22 . ASP . 52732 1 23 . ALA . 52732 1 24 . ALA . 52732 1 25 . THR . 52732 1 26 . ALA . 52732 1 27 . GLU . 52732 1 28 . LYS . 52732 1 29 . VAL . 52732 1 30 . PHE . 52732 1 31 . LYS . 52732 1 32 . GLN . 52732 1 33 . TYR . 52732 1 34 . ALA . 52732 1 35 . ASN . 52732 1 36 . ASP . 52732 1 37 . ASN . 52732 1 38 . GLY . 52732 1 39 . VAL . 52732 1 40 . ASP . 52732 1 41 . GLY . 52732 1 42 . GLU . 52732 1 43 . TRP . 52732 1 44 . THR . 52732 1 45 . TYR . 52732 1 46 . ASP . 52732 1 47 . ASP . 52732 1 48 . ALA . 52732 1 49 . THR . 52732 1 50 . LYS . 52732 1 51 . THR . 52732 1 52 . PHE . 52732 1 53 . THR . 52732 1 54 . VAL . 52732 1 55 . THR . 52732 1 56 . GLU . 52732 1 57 . HIS . 52732 1 58 . SER . 52732 1 59 . HIS . 52732 1 60 . HIS . 52732 1 61 . HIS . 52732 1 62 . HIS . 52732 1 63 . HIS . 52732 1 64 . HIS . 52732 1 65 . GLY . 52732 1 66 . SER . 52732 1 67 . SER . 52732 1 68 . GLY . 52732 1 69 . SER . 52732 1 70 . SER . 52732 1 71 . THR . 52732 1 72 . VAL . 52732 1 73 . GLN . 52732 1 74 . ASN . 52732 1 75 . ARG . 52732 1 76 . LEU . 52732 1 77 . GLU . 52732 1 78 . LEU . 52732 1 79 . PHE . 52732 1 80 . SER . 52732 1 81 . ARG . 52732 1 82 . ARG . 52732 1 83 . LEU . 52732 1 84 . SER . 52732 1 85 . GLN . 52732 1 86 . LEU . 52732 1 87 . GLY . 52732 1 88 . LEU . 52732 1 89 . ALA . 52732 1 90 . SER . 52732 1 91 . ASP . 52732 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 . MET 1 1 52732 1 . GLU 2 2 52732 1 . TYR 3 3 52732 1 . LYS 4 4 52732 1 . LEU 5 5 52732 1 . ILE 6 6 52732 1 . LEU 7 7 52732 1 . ASN 8 8 52732 1 . GLY 9 9 52732 1 . LYS 10 10 52732 1 . THR 11 11 52732 1 . LEU 12 12 52732 1 . LYS 13 13 52732 1 . GLY 14 14 52732 1 . GLU 15 15 52732 1 . THR 16 16 52732 1 . THR 17 17 52732 1 . THR 18 18 52732 1 . GLU 19 19 52732 1 . ALA 20 20 52732 1 . VAL 21 21 52732 1 . ASP 22 22 52732 1 . ALA 23 23 52732 1 . ALA 24 24 52732 1 . THR 25 25 52732 1 . ALA 26 26 52732 1 . GLU 27 27 52732 1 . LYS 28 28 52732 1 . VAL 29 29 52732 1 . PHE 30 30 52732 1 . LYS 31 31 52732 1 . GLN 32 32 52732 1 . TYR 33 33 52732 1 . ALA 34 34 52732 1 . ASN 35 35 52732 1 . ASP 36 36 52732 1 . ASN 37 37 52732 1 . GLY 38 38 52732 1 . VAL 39 39 52732 1 . ASP 40 40 52732 1 . GLY 41 41 52732 1 . GLU 42 42 52732 1 . TRP 43 43 52732 1 . THR 44 44 52732 1 . TYR 45 45 52732 1 . ASP 46 46 52732 1 . ASP 47 47 52732 1 . ALA 48 48 52732 1 . THR 49 49 52732 1 . LYS 50 50 52732 1 . THR 51 51 52732 1 . PHE 52 52 52732 1 . THR 53 53 52732 1 . VAL 54 54 52732 1 . THR 55 55 52732 1 . GLU 56 56 52732 1 . HIS 57 57 52732 1 . SER 58 58 52732 1 . HIS 59 59 52732 1 . HIS 60 60 52732 1 . HIS 61 61 52732 1 . HIS 62 62 52732 1 . HIS 63 63 52732 1 . HIS 64 64 52732 1 . GLY 65 65 52732 1 . SER 66 66 52732 1 . SER 67 67 52732 1 . GLY 68 68 52732 1 . SER 69 69 52732 1 . SER 70 70 52732 1 . THR 71 71 52732 1 . VAL 72 72 52732 1 . GLN 73 73 52732 1 . ASN 74 74 52732 1 . ARG 75 75 52732 1 . LEU 76 76 52732 1 . GLU 77 77 52732 1 . LEU 78 78 52732 1 . PHE 79 79 52732 1 . SER 80 80 52732 1 . ARG 81 81 52732 1 . ARG 82 82 52732 1 . LEU 83 83 52732 1 . SER 84 84 52732 1 . GLN 85 85 52732 1 . LEU 86 86 52732 1 . GLY 87 87 52732 1 . LEU 88 88 52732 1 . ALA 89 89 52732 1 . SER 90 90 52732 1 . ASP 91 91 52732 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 52732 _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 . 4932 organism . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . 52732 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 52732 _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 BL21 DE3 . plasmid . . pGBHPS . . . 52732 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52732 _Sample.ID 1 _Sample.Name CN-labeled _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% 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 'GB1H6 Atg12_42-62' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 52732 1 2 D2O [U-2H] . . . . . . 10 . . % . . . . 52732 1 3 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 52732 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52732 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 52732 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'condition 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 'ionic strength' 0.17 . M 52732 1 pH 7.0 . pH 52732 1 pressure 1 . atm 52732 1 temperature 298.15 . K 52732 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52732 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52732 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52732 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version 3.113 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52732 2 'peak picking' . 52732 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 52732 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800 MHz' _NMR_spectrometer.Details 'CPTCI probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52732 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker 600 MHz' _NMR_spectrometer.Details 'TBI probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 52732 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52732 1 2 '2D 1H-13C HSQC' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52732 1 3 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52732 1 4 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52732 1 5 '3D HBHA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52732 1 6 '3D 15N-separated NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52732 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 52732 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 52732 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52732 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52732 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 52732 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name GB1_H6_Atg12 _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 1 '2D 1H-15N HSQC' . . . 52732 1 2 '2D 1H-13C HSQC' . . . 52732 1 3 '3D HNCO' . . . 52732 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 $software_2 . . 52732 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 MET HA H 1 4.165 0.005 . . . . . . . 1 M HA . 52732 1 2 . 1 . 1 1 1 MET HB2 H 1 2.082 0.000 . . . . . . . 1 M HB2 . 52732 1 3 . 1 . 1 1 1 MET HB3 H 1 2.210 0.000 . . . . . . . 1 M HB3 . 52732 1 4 . 1 . 1 1 1 MET C C 13 170.849 0.000 . . . . . . . 1 M C . 52732 1 5 . 1 . 1 1 1 MET CA C 13 54.855 0.002 . . . . . . . 1 M CA . 52732 1 6 . 1 . 1 1 1 MET CB C 13 32.951 0.004 . . . . . . . 1 M CB . 52732 1 7 . 1 . 1 2 2 GLU H H 1 8.329 0.000 . . . . . . . 2 E HN . 52732 1 8 . 1 . 1 2 2 GLU HA H 1 4.934 0.002 . . . . . . . 2 E HA . 52732 1 9 . 1 . 1 2 2 GLU HB2 H 1 1.968 0.000 . . . . . . . 2 E QB . 52732 1 10 . 1 . 1 2 2 GLU HB3 H 1 1.968 0.000 . . . . . . . 2 E QB . 52732 1 11 . 1 . 1 2 2 GLU C C 13 175.171 0.000 . . . . . . . 2 E C . 52732 1 12 . 1 . 1 2 2 GLU CA C 13 56.510 0.005 . . . . . . . 2 E CA . 52732 1 13 . 1 . 1 2 2 GLU CB C 13 31.288 0.000 . . . . . . . 2 E CB . 52732 1 14 . 1 . 1 2 2 GLU N N 15 124.315 0.000 . . . . . . . 2 E N . 52732 1 15 . 1 . 1 3 3 TYR H H 1 9.134 0.000 . . . . . . . 3 Y HN . 52732 1 16 . 1 . 1 3 3 TYR HA H 1 5.347 0.003 . . . . . . . 3 Y HA . 52732 1 17 . 1 . 1 3 3 TYR HB2 H 1 2.764 0.000 . . . . . . . 3 Y HB2 . 52732 1 18 . 1 . 1 3 3 TYR HB3 H 1 3.397 0.000 . . . . . . . 3 Y HB3 . 52732 1 19 . 1 . 1 3 3 TYR C C 13 174.822 0.000 . . . . . . . 3 Y C . 52732 1 20 . 1 . 1 3 3 TYR CA C 13 57.310 0.009 . . . . . . . 3 Y CA . 52732 1 21 . 1 . 1 3 3 TYR CB C 13 43.502 0.005 . . . . . . . 3 Y CB . 52732 1 22 . 1 . 1 3 3 TYR N N 15 125.140 0.000 . . . . . . . 3 Y N . 52732 1 23 . 1 . 1 4 4 LYS H H 1 9.066 0.000 . . . . . . . 4 K HN . 52732 1 24 . 1 . 1 4 4 LYS HA H 1 5.236 0.004 . . . . . . . 4 K HA . 52732 1 25 . 1 . 1 4 4 LYS HB2 H 1 1.938 0.000 . . . . . . . 4 K HB2 . 52732 1 26 . 1 . 1 4 4 LYS HB3 H 1 2.021 0.000 . . . . . . . 4 K HB3 . 52732 1 27 . 1 . 1 4 4 LYS C C 13 173.088 0.000 . . . . . . . 4 K C . 52732 1 28 . 1 . 1 4 4 LYS CA C 13 55.234 0.004 . . . . . . . 4 K CA . 52732 1 29 . 1 . 1 4 4 LYS CB C 13 35.927 0.000 . . . . . . . 4 K CB . 52732 1 30 . 1 . 1 4 4 LYS N N 15 121.947 0.000 . . . . . . . 4 K N . 52732 1 31 . 1 . 1 5 5 LEU H H 1 8.634 0.000 . . . . . . . 5 L HN . 52732 1 32 . 1 . 1 5 5 LEU HA H 1 4.955 0.004 . . . . . . . 5 L HA . 52732 1 33 . 1 . 1 5 5 LEU HB2 H 1 -1.133 0.000 . . . . . . . 5 L HB2 . 52732 1 34 . 1 . 1 5 5 LEU HB3 H 1 0.758 0.005 . . . . . . . 5 L HB3 . 52732 1 35 . 1 . 1 5 5 LEU C C 13 174.687 0.000 . . . . . . . 5 L C . 52732 1 36 . 1 . 1 5 5 LEU CA C 13 52.819 0.003 . . . . . . . 5 L CA . 52732 1 37 . 1 . 1 5 5 LEU CB C 13 42.774 0.014 . . . . . . . 5 L CB . 52732 1 38 . 1 . 1 5 5 LEU N N 15 126.191 0.000 . . . . . . . 5 L N . 52732 1 39 . 1 . 1 6 6 ILE H H 1 9.058 0.000 . . . . . . . 6 I HN . 52732 1 40 . 1 . 1 6 6 ILE HA H 1 4.341 0.003 . . . . . . . 6 I HA . 52732 1 41 . 1 . 1 6 6 ILE HB H 1 1.941 0.000 . . . . . . . 6 I HB . 52732 1 42 . 1 . 1 6 6 ILE C C 13 174.736 0.000 . . . . . . . 6 I C . 52732 1 43 . 1 . 1 6 6 ILE CA C 13 60.315 0.000 . . . . . . . 6 I CA . 52732 1 44 . 1 . 1 6 6 ILE CB C 13 38.330 0.000 . . . . . . . 6 I CB . 52732 1 45 . 1 . 1 6 6 ILE N N 15 126.298 0.000 . . . . . . . 6 I N . 52732 1 46 . 1 . 1 7 7 LEU H H 1 8.702 0.000 . . . . . . . 7 L HN . 52732 1 47 . 1 . 1 7 7 LEU HA H 1 4.505 0.001 . . . . . . . 7 L HA . 52732 1 48 . 1 . 1 7 7 LEU HB2 H 1 1.343 0.000 . . . . . . . 7 L HB2 . 52732 1 49 . 1 . 1 7 7 LEU HB3 H 1 1.433 0.000 . . . . . . . 7 L HB3 . 52732 1 50 . 1 . 1 7 7 LEU C C 13 175.040 0.000 . . . . . . . 7 L C . 52732 1 51 . 1 . 1 7 7 LEU CA C 13 54.467 0.006 . . . . . . . 7 L CA . 52732 1 52 . 1 . 1 7 7 LEU CB C 13 42.426 0.002 . . . . . . . 7 L CB . 52732 1 53 . 1 . 1 7 7 LEU N N 15 125.738 0.000 . . . . . . . 7 L N . 52732 1 54 . 1 . 1 8 8 ASN H H 1 8.819 0.000 . . . . . . . 8 N HN . 52732 1 55 . 1 . 1 8 8 ASN HA H 1 5.204 0.003 . . . . . . . 8 N HA . 52732 1 56 . 1 . 1 8 8 ASN HB2 H 1 2.512 0.000 . . . . . . . 8 N HB2 . 52732 1 57 . 1 . 1 8 8 ASN HB3 H 1 2.898 0.000 . . . . . . . 8 N HB3 . 52732 1 58 . 1 . 1 8 8 ASN C C 13 175.239 0.000 . . . . . . . 8 N C . 52732 1 59 . 1 . 1 8 8 ASN CA C 13 51.339 0.002 . . . . . . . 8 N CA . 52732 1 60 . 1 . 1 8 8 ASN CB C 13 38.437 0.001 . . . . . . . 8 N CB . 52732 1 61 . 1 . 1 8 8 ASN N N 15 125.188 0.000 . . . . . . . 8 N N . 52732 1 62 . 1 . 1 9 9 GLY H H 1 7.910 0.000 . . . . . . . 9 G HN . 52732 1 63 . 1 . 1 9 9 GLY HA2 H 1 4.012 0.000 . . . . . . . 9 G HA1 . 52732 1 64 . 1 . 1 9 9 GLY HA3 H 1 4.404 0.000 . . . . . . . 9 G HA2 . 52732 1 65 . 1 . 1 9 9 GLY C C 13 173.361 0.000 . . . . . . . 9 G C . 52732 1 66 . 1 . 1 9 9 GLY CA C 13 44.753 0.008 . . . . . . . 9 G CA . 52732 1 67 . 1 . 1 9 9 GLY N N 15 109.856 0.000 . . . . . . . 9 G N . 52732 1 68 . 1 . 1 10 10 LYS H H 1 9.184 0.000 . . . . . . . 10 K HN . 52732 1 69 . 1 . 1 10 10 LYS HA H 1 4.032 0.002 . . . . . . . 10 K HA . 52732 1 70 . 1 . 1 10 10 LYS HB2 H 1 1.784 0.000 . . . . . . . 10 K QB . 52732 1 71 . 1 . 1 10 10 LYS HB3 H 1 1.784 0.000 . . . . . . . 10 K QB . 52732 1 72 . 1 . 1 10 10 LYS C C 13 178.659 0.000 . . . . . . . 10 K C . 52732 1 73 . 1 . 1 10 10 LYS CA C 13 59.061 0.009 . . . . . . . 10 K CA . 52732 1 74 . 1 . 1 10 10 LYS CB C 13 32.607 0.000 . . . . . . . 10 K CB . 52732 1 75 . 1 . 1 10 10 LYS N N 15 121.081 0.000 . . . . . . . 10 K N . 52732 1 76 . 1 . 1 11 11 THR H H 1 8.824 0.000 . . . . . . . 11 T HN . 52732 1 77 . 1 . 1 11 11 THR HA H 1 4.361 0.000 . . . . . . . 11 T HA . 52732 1 78 . 1 . 1 11 11 THR HB H 1 4.238 0.000 . . . . . . . 11 T HB . 52732 1 79 . 1 . 1 11 11 THR C C 13 173.883 0.000 . . . . . . . 11 T C . 52732 1 80 . 1 . 1 11 11 THR CA C 13 62.208 0.008 . . . . . . . 11 T CA . 52732 1 81 . 1 . 1 11 11 THR CB C 13 69.705 0.000 . . . . . . . 11 T CB . 52732 1 82 . 1 . 1 11 11 THR N N 15 109.256 0.000 . . . . . . . 11 T N . 52732 1 83 . 1 . 1 12 12 LEU H H 1 7.321 0.000 . . . . . . . 12 L HN . 52732 1 84 . 1 . 1 12 12 LEU HA H 1 4.446 0.003 . . . . . . . 12 L HA . 52732 1 85 . 1 . 1 12 12 LEU HB2 H 1 1.419 0.000 . . . . . . . 12 L HB2 . 52732 1 86 . 1 . 1 12 12 LEU HB3 H 1 1.507 0.000 . . . . . . . 12 L HB3 . 52732 1 87 . 1 . 1 12 12 LEU C C 13 173.510 0.000 . . . . . . . 12 L C . 52732 1 88 . 1 . 1 12 12 LEU CA C 13 55.232 0.006 . . . . . . . 12 L CA . 52732 1 89 . 1 . 1 12 12 LEU CB C 13 43.726 0.003 . . . . . . . 12 L CB . 52732 1 90 . 1 . 1 12 12 LEU N N 15 124.700 0.000 . . . . . . . 12 L N . 52732 1 91 . 1 . 1 13 13 LYS H H 1 8.114 0.000 . . . . . . . 13 K HN . 52732 1 92 . 1 . 1 13 13 LYS HA H 1 5.082 0.004 . . . . . . . 13 K HA . 52732 1 93 . 1 . 1 13 13 LYS HB2 H 1 1.729 0.000 . . . . . . . 13 K HB2 . 52732 1 94 . 1 . 1 13 13 LYS HB3 H 1 1.879 0.000 . . . . . . . 13 K HB3 . 52732 1 95 . 1 . 1 13 13 LYS C C 13 176.271 0.000 . . . . . . . 13 K C . 52732 1 96 . 1 . 1 13 13 LYS CA C 13 54.139 0.008 . . . . . . . 13 K CA . 52732 1 97 . 1 . 1 13 13 LYS CB C 13 34.906 0.004 . . . . . . . 13 K CB . 52732 1 98 . 1 . 1 13 13 LYS N N 15 123.789 0.000 . . . . . . . 13 K N . 52732 1 99 . 1 . 1 14 14 GLY H H 1 8.400 0.000 . . . . . . . 14 G HN . 52732 1 100 . 1 . 1 14 14 GLY HA2 H 1 4.149 0.005 . . . . . . . 14 G HA1 . 52732 1 101 . 1 . 1 14 14 GLY HA3 H 1 4.249 0.002 . . . . . . . 14 G HA2 . 52732 1 102 . 1 . 1 14 14 GLY C C 13 171.303 0.000 . . . . . . . 14 G C . 52732 1 103 . 1 . 1 14 14 GLY CA C 13 45.231 0.009 . . . . . . . 14 G CA . 52732 1 104 . 1 . 1 14 14 GLY N N 15 109.657 0.000 . . . . . . . 14 G N . 52732 1 105 . 1 . 1 15 15 GLU H H 1 8.362 0.000 . . . . . . . 15 E HN . 52732 1 106 . 1 . 1 15 15 GLU HA H 1 5.595 0.004 . . . . . . . 15 E HA . 52732 1 107 . 1 . 1 15 15 GLU HB2 H 1 1.920 0.000 . . . . . . . 15 E HB2 . 52732 1 108 . 1 . 1 15 15 GLU HB3 H 1 2.016 0.000 . . . . . . . 15 E HB3 . 52732 1 109 . 1 . 1 15 15 GLU C C 13 175.328 0.000 . . . . . . . 15 E C . 52732 1 110 . 1 . 1 15 15 GLU CA C 13 54.718 0.008 . . . . . . . 15 E CA . 52732 1 111 . 1 . 1 15 15 GLU CB C 13 33.841 0.002 . . . . . . . 15 E CB . 52732 1 112 . 1 . 1 15 15 GLU N N 15 118.728 0.000 . . . . . . . 15 E N . 52732 1 113 . 1 . 1 16 16 THR H H 1 8.778 0.000 . . . . . . . 16 T HN . 52732 1 114 . 1 . 1 16 16 THR HA H 1 4.743 0.010 . . . . . . . 16 T HA . 52732 1 115 . 1 . 1 16 16 THR HB H 1 3.914 0.000 . . . . . . . 16 T HB . 52732 1 116 . 1 . 1 16 16 THR C C 13 172.049 0.000 . . . . . . . 16 T C . 52732 1 117 . 1 . 1 16 16 THR CA C 13 60.657 0.009 . . . . . . . 16 T CA . 52732 1 118 . 1 . 1 16 16 THR CB C 13 69.587 0.000 . . . . . . . 16 T CB . 52732 1 119 . 1 . 1 16 16 THR N N 15 116.171 0.000 . . . . . . . 16 T N . 52732 1 120 . 1 . 1 17 17 THR H H 1 8.080 0.000 . . . . . . . 17 T HN . 52732 1 121 . 1 . 1 17 17 THR HA H 1 5.837 0.004 . . . . . . . 17 T HA . 52732 1 122 . 1 . 1 17 17 THR HB H 1 4.339 0.000 . . . . . . . 17 T HB . 52732 1 123 . 1 . 1 17 17 THR C C 13 174.242 0.000 . . . . . . . 17 T C . 52732 1 124 . 1 . 1 17 17 THR CA C 13 59.925 0.007 . . . . . . . 17 T CA . 52732 1 125 . 1 . 1 17 17 THR CB C 13 73.273 0.000 . . . . . . . 17 T CB . 52732 1 126 . 1 . 1 17 17 THR N N 15 112.144 0.000 . . . . . . . 17 T N . 52732 1 127 . 1 . 1 18 18 THR H H 1 9.040 0.000 . . . . . . . 18 T HN . 52732 1 128 . 1 . 1 18 18 THR HA H 1 4.667 0.002 . . . . . . . 18 T HA . 52732 1 129 . 1 . 1 18 18 THR HB H 1 3.854 0.000 . . . . . . . 18 T HB . 52732 1 130 . 1 . 1 18 18 THR C C 13 170.695 0.000 . . . . . . . 18 T C . 52732 1 131 . 1 . 1 18 18 THR CA C 13 62.457 0.013 . . . . . . . 18 T CA . 52732 1 132 . 1 . 1 18 18 THR CB C 13 70.252 0.000 . . . . . . . 18 T CB . 52732 1 133 . 1 . 1 18 18 THR N N 15 114.760 0.000 . . . . . . . 18 T N . 52732 1 134 . 1 . 1 19 19 GLU H H 1 7.960 0.000 . . . . . . . 19 E HN . 52732 1 135 . 1 . 1 19 19 GLU HA H 1 5.180 0.002 . . . . . . . 19 E HA . 52732 1 136 . 1 . 1 19 19 GLU HB2 H 1 1.950 0.000 . . . . . . . 19 E QB . 52732 1 137 . 1 . 1 19 19 GLU HB3 H 1 1.950 0.000 . . . . . . . 19 E QB . 52732 1 138 . 1 . 1 19 19 GLU C C 13 175.927 0.000 . . . . . . . 19 E C . 52732 1 139 . 1 . 1 19 19 GLU CA C 13 54.698 0.003 . . . . . . . 19 E CA . 52732 1 140 . 1 . 1 19 19 GLU CB C 13 30.518 0.000 . . . . . . . 19 E CB . 52732 1 141 . 1 . 1 19 19 GLU N N 15 126.425 0.000 . . . . . . . 19 E N . 52732 1 142 . 1 . 1 20 20 ALA H H 1 9.297 0.000 . . . . . . . 20 A HN . 52732 1 143 . 1 . 1 20 20 ALA HA H 1 4.913 0.013 . . . . . . . 20 A HA . 52732 1 144 . 1 . 1 20 20 ALA HB1 H 1 1.335 0.000 . . . . . . . 20 A HB# . 52732 1 145 . 1 . 1 20 20 ALA HB2 H 1 1.335 0.000 . . . . . . . 20 A HB# . 52732 1 146 . 1 . 1 20 20 ALA HB3 H 1 1.335 0.000 . . . . . . . 20 A HB# . 52732 1 147 . 1 . 1 20 20 ALA C C 13 177.629 0.000 . . . . . . . 20 A C . 52732 1 148 . 1 . 1 20 20 ALA CA C 13 50.890 0.007 . . . . . . . 20 A CA . 52732 1 149 . 1 . 1 20 20 ALA CB C 13 23.770 0.000 . . . . . . . 20 A CB . 52732 1 150 . 1 . 1 20 20 ALA N N 15 127.525 0.000 . . . . . . . 20 A N . 52732 1 151 . 1 . 1 21 21 VAL H H 1 8.467 0.000 . . . . . . . 21 V HN . 52732 1 152 . 1 . 1 21 21 VAL HA H 1 4.111 0.003 . . . . . . . 21 V HA . 52732 1 153 . 1 . 1 21 21 VAL HB H 1 2.196 0.000 . . . . . . . 21 V HB . 52732 1 154 . 1 . 1 21 21 VAL C C 13 175.110 0.000 . . . . . . . 21 V C . 52732 1 155 . 1 . 1 21 21 VAL CA C 13 63.652 0.009 . . . . . . . 21 V CA . 52732 1 156 . 1 . 1 21 21 VAL CB C 13 32.073 0.000 . . . . . . . 21 V CB . 52732 1 157 . 1 . 1 21 21 VAL N N 15 115.751 0.000 . . . . . . . 21 V N . 52732 1 158 . 1 . 1 22 22 ASP H H 1 7.335 0.000 . . . . . . . 22 D HN . 52732 1 159 . 1 . 1 22 22 ASP HA H 1 4.749 0.006 . . . . . . . 22 D HA . 52732 1 160 . 1 . 1 22 22 ASP HB2 H 1 2.990 0.000 . . . . . . . 22 D HB2 . 52732 1 161 . 1 . 1 22 22 ASP HB3 H 1 3.055 0.000 . . . . . . . 22 D HB3 . 52732 1 162 . 1 . 1 22 22 ASP C C 13 174.783 0.000 . . . . . . . 22 D C . 52732 1 163 . 1 . 1 22 22 ASP CA C 13 52.576 0.027 . . . . . . . 22 D CA . 52732 1 164 . 1 . 1 22 22 ASP CB C 13 42.252 0.004 . . . . . . . 22 D CB . 52732 1 165 . 1 . 1 22 22 ASP N N 15 115.199 0.000 . . . . . . . 22 D N . 52732 1 166 . 1 . 1 23 23 ALA H H 1 8.284 0.000 . . . . . . . 23 A HN . 52732 1 167 . 1 . 1 23 23 ALA HA H 1 3.304 0.004 . . . . . . . 23 A HA . 52732 1 168 . 1 . 1 23 23 ALA HB1 H 1 1.180 0.000 . . . . . . . 23 A HB# . 52732 1 169 . 1 . 1 23 23 ALA HB2 H 1 1.180 0.000 . . . . . . . 23 A HB# . 52732 1 170 . 1 . 1 23 23 ALA HB3 H 1 1.180 0.000 . . . . . . . 23 A HB# . 52732 1 171 . 1 . 1 23 23 ALA C C 13 179.269 0.000 . . . . . . . 23 A C . 52732 1 172 . 1 . 1 23 23 ALA CA C 13 54.663 0.007 . . . . . . . 23 A CA . 52732 1 173 . 1 . 1 23 23 ALA CB C 13 17.591 0.000 . . . . . . . 23 A CB . 52732 1 174 . 1 . 1 23 23 ALA N N 15 121.575 0.000 . . . . . . . 23 A N . 52732 1 175 . 1 . 1 24 24 ALA H H 1 8.048 0.000 . . . . . . . 24 A HN . 52732 1 176 . 1 . 1 24 24 ALA HA H 1 3.952 0.004 . . . . . . . 24 A HA . 52732 1 177 . 1 . 1 24 24 ALA HB1 H 1 1.294 0.000 . . . . . . . 24 A HB# . 52732 1 178 . 1 . 1 24 24 ALA HB2 H 1 1.294 0.000 . . . . . . . 24 A HB# . 52732 1 179 . 1 . 1 24 24 ALA HB3 H 1 1.294 0.000 . . . . . . . 24 A HB# . 52732 1 180 . 1 . 1 24 24 ALA C C 13 180.929 0.000 . . . . . . . 24 A C . 52732 1 181 . 1 . 1 24 24 ALA CA C 13 54.833 0.000 . . . . . . . 24 A CA . 52732 1 182 . 1 . 1 24 24 ALA CB C 13 17.962 0.000 . . . . . . . 24 A CB . 52732 1 183 . 1 . 1 24 24 ALA N N 15 120.540 0.000 . . . . . . . 24 A N . 52732 1 184 . 1 . 1 25 25 THR H H 1 8.288 0.000 . . . . . . . 25 T HN . 52732 1 185 . 1 . 1 25 25 THR HA H 1 3.699 0.002 . . . . . . . 25 T HA . 52732 1 186 . 1 . 1 25 25 THR HB H 1 4.029 0.000 . . . . . . . 25 T HB . 52732 1 187 . 1 . 1 25 25 THR C C 13 176.112 0.000 . . . . . . . 25 T C . 52732 1 188 . 1 . 1 25 25 THR CA C 13 66.990 0.011 . . . . . . . 25 T CA . 52732 1 189 . 1 . 1 25 25 THR CB C 13 67.954 0.000 . . . . . . . 25 T CB . 52732 1 190 . 1 . 1 25 25 THR N N 15 116.496 0.000 . . . . . . . 25 T N . 52732 1 191 . 1 . 1 26 26 ALA H H 1 7.171 0.000 . . . . . . . 26 A HN . 52732 1 192 . 1 . 1 26 26 ALA HA H 1 3.082 0.002 . . . . . . . 26 A HA . 52732 1 193 . 1 . 1 26 26 ALA HB1 H 1 0.539 0.000 . . . . . . . 26 A HB# . 52732 1 194 . 1 . 1 26 26 ALA HB2 H 1 0.539 0.000 . . . . . . . 26 A HB# . 52732 1 195 . 1 . 1 26 26 ALA HB3 H 1 0.539 0.000 . . . . . . . 26 A HB# . 52732 1 196 . 1 . 1 26 26 ALA C C 13 177.152 0.000 . . . . . . . 26 A C . 52732 1 197 . 1 . 1 26 26 ALA CA C 13 54.956 0.005 . . . . . . . 26 A CA . 52732 1 198 . 1 . 1 26 26 ALA CB C 13 17.566 0.000 . . . . . . . 26 A CB . 52732 1 199 . 1 . 1 26 26 ALA N N 15 123.763 0.000 . . . . . . . 26 A N . 52732 1 200 . 1 . 1 27 27 GLU H H 1 8.322 0.000 . . . . . . . 27 E HN . 52732 1 201 . 1 . 1 27 27 GLU HA H 1 2.640 0.004 . . . . . . . 27 E HA . 52732 1 202 . 1 . 1 27 27 GLU HB2 H 1 1.859 0.000 . . . . . . . 27 E HB2 . 52732 1 203 . 1 . 1 27 27 GLU HB3 H 1 1.943 0.000 . . . . . . . 27 E HB3 . 52732 1 204 . 1 . 1 27 27 GLU C C 13 177.376 0.000 . . . . . . . 27 E C . 52732 1 205 . 1 . 1 27 27 GLU CA C 13 59.760 0.001 . . . . . . . 27 E CA . 52732 1 206 . 1 . 1 27 27 GLU CB C 13 29.336 0.004 . . . . . . . 27 E CB . 52732 1 207 . 1 . 1 27 27 GLU N N 15 116.637 0.000 . . . . . . . 27 E N . 52732 1 208 . 1 . 1 28 28 LYS H H 1 6.964 0.000 . . . . . . . 28 K HN . 52732 1 209 . 1 . 1 28 28 LYS HA H 1 3.725 0.004 . . . . . . . 28 K HA . 52732 1 210 . 1 . 1 28 28 LYS HB2 H 1 1.839 0.000 . . . . . . . 28 K QB . 52732 1 211 . 1 . 1 28 28 LYS HB3 H 1 1.839 0.000 . . . . . . . 28 K QB . 52732 1 212 . 1 . 1 28 28 LYS C C 13 180.027 0.000 . . . . . . . 28 K C . 52732 1 213 . 1 . 1 28 28 LYS CA C 13 59.809 0.002 . . . . . . . 28 K CA . 52732 1 214 . 1 . 1 28 28 LYS CB C 13 32.318 0.000 . . . . . . . 28 K CB . 52732 1 215 . 1 . 1 28 28 LYS N N 15 116.710 0.000 . . . . . . . 28 K N . 52732 1 216 . 1 . 1 29 29 VAL H H 1 7.341 0.000 . . . . . . . 29 V HN . 52732 1 217 . 1 . 1 29 29 VAL HA H 1 3.606 0.003 . . . . . . . 29 V HA . 52732 1 218 . 1 . 1 29 29 VAL HB H 1 1.751 0.000 . . . . . . . 29 V HB . 52732 1 219 . 1 . 1 29 29 VAL C C 13 179.827 0.000 . . . . . . . 29 V C . 52732 1 220 . 1 . 1 29 29 VAL CA C 13 66.092 0.008 . . . . . . . 29 V CA . 52732 1 221 . 1 . 1 29 29 VAL CB C 13 31.767 0.000 . . . . . . . 29 V CB . 52732 1 222 . 1 . 1 29 29 VAL N N 15 120.683 0.000 . . . . . . . 29 V N . 52732 1 223 . 1 . 1 30 30 PHE H H 1 8.517 0.000 . . . . . . . 30 F HN . 52732 1 224 . 1 . 1 30 30 PHE HA H 1 4.767 0.009 . . . . . . . 30 F HA . 52732 1 225 . 1 . 1 30 30 PHE HB2 H 1 2.841 0.000 . . . . . . . 30 F HB2 . 52732 1 226 . 1 . 1 30 30 PHE HB3 H 1 3.338 0.000 . . . . . . . 30 F HB3 . 52732 1 227 . 1 . 1 30 30 PHE C C 13 178.435 0.000 . . . . . . . 30 F C . 52732 1 228 . 1 . 1 30 30 PHE CA C 13 56.620 0.058 . . . . . . . 30 F CA . 52732 1 229 . 1 . 1 30 30 PHE CB C 13 37.474 0.005 . . . . . . . 30 F CB . 52732 1 230 . 1 . 1 30 30 PHE N N 15 120.666 0.000 . . . . . . . 30 F N . 52732 1 231 . 1 . 1 31 31 LYS H H 1 9.099 0.000 . . . . . . . 31 K HN . 52732 1 232 . 1 . 1 31 31 LYS HA H 1 4.153 0.003 . . . . . . . 31 K HA . 52732 1 233 . 1 . 1 31 31 LYS HB2 H 1 1.556 0.000 . . . . . . . 31 K HB2 . 52732 1 234 . 1 . 1 31 31 LYS HB3 H 1 1.664 0.000 . . . . . . . 31 K HB3 . 52732 1 235 . 1 . 1 31 31 LYS C C 13 179.611 0.000 . . . . . . . 31 K C . 52732 1 236 . 1 . 1 31 31 LYS CA C 13 59.965 0.009 . . . . . . . 31 K CA . 52732 1 237 . 1 . 1 31 31 LYS CB C 13 31.666 0.008 . . . . . . . 31 K CB . 52732 1 238 . 1 . 1 31 31 LYS N N 15 122.790 0.000 . . . . . . . 31 K N . 52732 1 239 . 1 . 1 32 32 GLN H H 1 7.471 0.000 . . . . . . . 32 Q HN . 52732 1 240 . 1 . 1 32 32 GLN HA H 1 4.049 0.003 . . . . . . . 32 Q HA . 52732 1 241 . 1 . 1 32 32 GLN HB2 H 1 2.223 0.000 . . . . . . . 32 Q QB . 52732 1 242 . 1 . 1 32 32 GLN HB3 H 1 2.223 0.000 . . . . . . . 32 Q QB . 52732 1 243 . 1 . 1 32 32 GLN C C 13 177.148 0.000 . . . . . . . 32 Q C . 52732 1 244 . 1 . 1 32 32 GLN CA C 13 58.817 0.001 . . . . . . . 32 Q CA . 52732 1 245 . 1 . 1 32 32 GLN CB C 13 28.211 0.000 . . . . . . . 32 Q CB . 52732 1 246 . 1 . 1 32 32 GLN N N 15 119.790 0.000 . . . . . . . 32 Q N . 52732 1 247 . 1 . 1 33 33 TYR H H 1 8.246 0.000 . . . . . . . 33 Y HN . 52732 1 248 . 1 . 1 33 33 TYR HA H 1 4.272 0.006 . . . . . . . 33 Y HA . 52732 1 249 . 1 . 1 33 33 TYR HB2 H 1 3.300 0.000 . . . . . . . 33 Y QB . 52732 1 250 . 1 . 1 33 33 TYR HB3 H 1 3.300 0.000 . . . . . . . 33 Y QB . 52732 1 251 . 1 . 1 33 33 TYR C C 13 179.047 0.000 . . . . . . . 33 Y C . 52732 1 252 . 1 . 1 33 33 TYR CA C 13 61.888 0.002 . . . . . . . 33 Y CA . 52732 1 253 . 1 . 1 33 33 TYR CB C 13 38.689 0.000 . . . . . . . 33 Y CB . 52732 1 254 . 1 . 1 33 33 TYR N N 15 120.999 0.000 . . . . . . . 33 Y N . 52732 1 255 . 1 . 1 34 34 ALA H H 1 9.175 0.000 . . . . . . . 34 A HN . 52732 1 256 . 1 . 1 34 34 ALA HA H 1 3.784 0.003 . . . . . . . 34 A HA . 52732 1 257 . 1 . 1 34 34 ALA HB1 H 1 1.838 0.000 . . . . . . . 34 A HB# . 52732 1 258 . 1 . 1 34 34 ALA HB2 H 1 1.838 0.000 . . . . . . . 34 A HB# . 52732 1 259 . 1 . 1 34 34 ALA HB3 H 1 1.838 0.000 . . . . . . . 34 A HB# . 52732 1 260 . 1 . 1 34 34 ALA C C 13 179.391 0.000 . . . . . . . 34 A C . 52732 1 261 . 1 . 1 34 34 ALA CA C 13 56.320 0.002 . . . . . . . 34 A CA . 52732 1 262 . 1 . 1 34 34 ALA CB C 13 17.960 0.000 . . . . . . . 34 A CB . 52732 1 263 . 1 . 1 34 34 ALA N N 15 122.623 0.000 . . . . . . . 34 A N . 52732 1 264 . 1 . 1 35 35 ASN H H 1 8.281 0.000 . . . . . . . 35 N HN . 52732 1 265 . 1 . 1 35 35 ASN HA H 1 4.428 0.006 . . . . . . . 35 N HA . 52732 1 266 . 1 . 1 35 35 ASN HB2 H 1 2.942 0.000 . . . . . . . 35 N QB . 52732 1 267 . 1 . 1 35 35 ASN HB3 H 1 2.942 0.000 . . . . . . . 35 N QB . 52732 1 268 . 1 . 1 35 35 ASN C C 13 179.405 0.000 . . . . . . . 35 N C . 52732 1 269 . 1 . 1 35 35 ASN CA C 13 57.024 0.013 . . . . . . . 35 N CA . 52732 1 270 . 1 . 1 35 35 ASN CB C 13 38.904 0.000 . . . . . . . 35 N CB . 52732 1 271 . 1 . 1 35 35 ASN N N 15 117.727 0.000 . . . . . . . 35 N N . 52732 1 272 . 1 . 1 36 36 ASP H H 1 8.937 0.000 . . . . . . . 36 D HN . 52732 1 273 . 1 . 1 36 36 ASP HA H 1 4.359 0.010 . . . . . . . 36 D HA . 52732 1 274 . 1 . 1 36 36 ASP HB2 H 1 2.569 0.000 . . . . . . . 36 D HB2 . 52732 1 275 . 1 . 1 36 36 ASP HB3 H 1 2.729 0.000 . . . . . . . 36 D HB3 . 52732 1 276 . 1 . 1 36 36 ASP C C 13 177.163 0.000 . . . . . . . 36 D C . 52732 1 277 . 1 . 1 36 36 ASP CA C 13 57.037 0.017 . . . . . . . 36 D CA . 52732 1 278 . 1 . 1 36 36 ASP CB C 13 40.099 0.002 . . . . . . . 36 D CB . 52732 1 279 . 1 . 1 36 36 ASP N N 15 121.510 0.000 . . . . . . . 36 D N . 52732 1 280 . 1 . 1 37 37 ASN H H 1 7.380 0.000 . . . . . . . 37 N HN . 52732 1 281 . 1 . 1 37 37 ASN HA H 1 4.605 0.004 . . . . . . . 37 N HA . 52732 1 282 . 1 . 1 37 37 ASN HB2 H 1 2.094 0.000 . . . . . . . 37 N HB2 . 52732 1 283 . 1 . 1 37 37 ASN HB3 H 1 2.684 0.000 . . . . . . . 37 N HB3 . 52732 1 284 . 1 . 1 37 37 ASN C C 13 174.058 0.000 . . . . . . . 37 N C . 52732 1 285 . 1 . 1 37 37 ASN CA C 13 53.833 0.000 . . . . . . . 37 N CA . 52732 1 286 . 1 . 1 37 37 ASN CB C 13 40.127 0.002 . . . . . . . 37 N CB . 52732 1 287 . 1 . 1 37 37 ASN N N 15 115.315 0.000 . . . . . . . 37 N N . 52732 1 288 . 1 . 1 38 38 GLY H H 1 7.799 0.000 . . . . . . . 38 G HN . 52732 1 289 . 1 . 1 38 38 GLY HA2 H 1 3.914 0.002 . . . . . . . 38 G QA . 52732 1 290 . 1 . 1 38 38 GLY HA3 H 1 3.914 0.002 . . . . . . . 38 G QA . 52732 1 291 . 1 . 1 38 38 GLY C C 13 174.234 0.000 . . . . . . . 38 G C . 52732 1 292 . 1 . 1 38 38 GLY CA C 13 46.957 0.009 . . . . . . . 38 G CA . 52732 1 293 . 1 . 1 38 38 GLY N N 15 108.193 0.000 . . . . . . . 38 G N . 52732 1 294 . 1 . 1 39 39 VAL H H 1 8.135 0.000 . . . . . . . 39 V HN . 52732 1 295 . 1 . 1 39 39 VAL HA H 1 4.126 0.007 . . . . . . . 39 V HA . 52732 1 296 . 1 . 1 39 39 VAL HB H 1 1.752 0.000 . . . . . . . 39 V HB . 52732 1 297 . 1 . 1 39 39 VAL C C 13 173.808 0.000 . . . . . . . 39 V C . 52732 1 298 . 1 . 1 39 39 VAL CA C 13 62.078 0.022 . . . . . . . 39 V CA . 52732 1 299 . 1 . 1 39 39 VAL CB C 13 33.134 0.000 . . . . . . . 39 V CB . 52732 1 300 . 1 . 1 39 39 VAL N N 15 120.775 0.000 . . . . . . . 39 V N . 52732 1 301 . 1 . 1 40 40 ASP H H 1 8.516 0.000 . . . . . . . 40 D HN . 52732 1 302 . 1 . 1 40 40 ASP HA H 1 4.893 0.005 . . . . . . . 40 D HA . 52732 1 303 . 1 . 1 40 40 ASP HB2 H 1 2.600 0.000 . . . . . . . 40 D HB2 . 52732 1 304 . 1 . 1 40 40 ASP HB3 H 1 2.712 0.000 . . . . . . . 40 D HB3 . 52732 1 305 . 1 . 1 40 40 ASP C C 13 174.733 0.000 . . . . . . . 40 D C . 52732 1 306 . 1 . 1 40 40 ASP CA C 13 52.558 0.015 . . . . . . . 40 D CA . 52732 1 307 . 1 . 1 40 40 ASP CB C 13 43.207 0.000 . . . . . . . 40 D CB . 52732 1 308 . 1 . 1 40 40 ASP N N 15 127.710 0.000 . . . . . . . 40 D N . 52732 1 309 . 1 . 1 41 41 GLY H H 1 7.908 0.000 . . . . . . . 41 G HN . 52732 1 310 . 1 . 1 41 41 GLY HA2 H 1 3.571 0.005 . . . . . . . 41 G HA1 . 52732 1 311 . 1 . 1 41 41 GLY HA3 H 1 3.829 0.008 . . . . . . . 41 G HA2 . 52732 1 312 . 1 . 1 41 41 GLY C C 13 171.560 0.000 . . . . . . . 41 G C . 52732 1 313 . 1 . 1 41 41 GLY CA C 13 45.423 0.011 . . . . . . . 41 G CA . 52732 1 314 . 1 . 1 41 41 GLY N N 15 107.929 0.000 . . . . . . . 41 G N . 52732 1 315 . 1 . 1 42 42 GLU H H 1 8.127 0.000 . . . . . . . 42 E HN . 52732 1 316 . 1 . 1 42 42 GLU HA H 1 4.713 0.003 . . . . . . . 42 E HA . 52732 1 317 . 1 . 1 42 42 GLU HB2 H 1 1.984 0.000 . . . . . . . 42 E HB2 . 52732 1 318 . 1 . 1 42 42 GLU HB3 H 1 2.090 0.000 . . . . . . . 42 E HB3 . 52732 1 319 . 1 . 1 42 42 GLU C C 13 176.828 0.000 . . . . . . . 42 E C . 52732 1 320 . 1 . 1 42 42 GLU CA C 13 55.486 0.023 . . . . . . . 42 E CA . 52732 1 321 . 1 . 1 42 42 GLU CB C 13 31.696 0.003 . . . . . . . 42 E CB . 52732 1 322 . 1 . 1 42 42 GLU N N 15 120.591 0.000 . . . . . . . 42 E N . 52732 1 323 . 1 . 1 43 43 TRP H H 1 9.332 0.000 . . . . . . . 43 W HN . 52732 1 324 . 1 . 1 43 43 TRP HA H 1 5.350 0.004 . . . . . . . 43 W HA . 52732 1 325 . 1 . 1 43 43 TRP HB2 H 1 3.154 0.000 . . . . . . . 43 W HB2 . 52732 1 326 . 1 . 1 43 43 TRP HB3 H 1 3.368 0.000 . . . . . . . 43 W HB3 . 52732 1 327 . 1 . 1 43 43 TRP HE1 H 1 10.496 0.000 . . . . . . . 43 W HE1 . 52732 1 328 . 1 . 1 43 43 TRP C C 13 177.022 0.000 . . . . . . . 43 W C . 52732 1 329 . 1 . 1 43 43 TRP CA C 13 57.929 0.007 . . . . . . . 43 W CA . 52732 1 330 . 1 . 1 43 43 TRP CB C 13 30.619 0.000 . . . . . . . 43 W CB . 52732 1 331 . 1 . 1 43 43 TRP N N 15 128.544 0.000 . . . . . . . 43 W N . 52732 1 332 . 1 . 1 43 43 TRP NE1 N 15 130.662 0.000 . . . . . . . 43 W NE1 . 52732 1 333 . 1 . 1 44 44 THR H H 1 9.260 0.000 . . . . . . . 44 T HN . 52732 1 334 . 1 . 1 44 44 THR HA H 1 4.852 0.004 . . . . . . . 44 T HA . 52732 1 335 . 1 . 1 44 44 THR HB H 1 4.245 0.000 . . . . . . . 44 T HB . 52732 1 336 . 1 . 1 44 44 THR C C 13 172.729 0.000 . . . . . . . 44 T C . 52732 1 337 . 1 . 1 44 44 THR CA C 13 60.636 0.009 . . . . . . . 44 T CA . 52732 1 338 . 1 . 1 44 44 THR CB C 13 72.317 0.000 . . . . . . . 44 T CB . 52732 1 339 . 1 . 1 44 44 THR N N 15 114.640 0.000 . . . . . . . 44 T N . 52732 1 340 . 1 . 1 45 45 TYR H H 1 8.582 0.000 . . . . . . . 45 Y HN . 52732 1 341 . 1 . 1 45 45 TYR HA H 1 4.976 0.003 . . . . . . . 45 Y HA . 52732 1 342 . 1 . 1 45 45 TYR HB2 H 1 2.501 0.000 . . . . . . . 45 Y HB2 . 52732 1 343 . 1 . 1 45 45 TYR HB3 H 1 2.874 0.000 . . . . . . . 45 Y HB3 . 52732 1 344 . 1 . 1 45 45 TYR C C 13 173.210 0.000 . . . . . . . 45 Y C . 52732 1 345 . 1 . 1 45 45 TYR CA C 13 57.022 0.002 . . . . . . . 45 Y CA . 52732 1 346 . 1 . 1 45 45 TYR CB C 13 41.567 0.001 . . . . . . . 45 Y CB . 52732 1 347 . 1 . 1 45 45 TYR N N 15 120.819 0.000 . . . . . . . 45 Y N . 52732 1 348 . 1 . 1 46 46 ASP H H 1 7.620 0.000 . . . . . . . 46 D HN . 52732 1 349 . 1 . 1 46 46 ASP HA H 1 4.598 0.002 . . . . . . . 46 D HA . 52732 1 350 . 1 . 1 46 46 ASP HB2 H 1 2.268 0.000 . . . . . . . 46 D HB2 . 52732 1 351 . 1 . 1 46 46 ASP HB3 H 1 2.614 0.000 . . . . . . . 46 D HB3 . 52732 1 352 . 1 . 1 46 46 ASP C C 13 174.628 0.000 . . . . . . . 46 D C . 52732 1 353 . 1 . 1 46 46 ASP CA C 13 51.890 0.005 . . . . . . . 46 D CA . 52732 1 354 . 1 . 1 46 46 ASP CB C 13 43.114 0.002 . . . . . . . 46 D CB . 52732 1 355 . 1 . 1 46 46 ASP N N 15 128.513 0.000 . . . . . . . 46 D N . 52732 1 356 . 1 . 1 47 47 ASP H H 1 8.563 0.000 . . . . . . . 47 D HN . 52732 1 357 . 1 . 1 47 47 ASP HA H 1 4.135 0.009 . . . . . . . 47 D HA . 52732 1 358 . 1 . 1 47 47 ASP HB2 H 1 2.539 0.000 . . . . . . . 47 D HB2 . 52732 1 359 . 1 . 1 47 47 ASP HB3 H 1 2.834 0.000 . . . . . . . 47 D HB3 . 52732 1 360 . 1 . 1 47 47 ASP C C 13 178.085 0.000 . . . . . . . 47 D C . 52732 1 361 . 1 . 1 47 47 ASP CA C 13 56.344 0.012 . . . . . . . 47 D CA . 52732 1 362 . 1 . 1 47 47 ASP CB C 13 42.172 0.002 . . . . . . . 47 D CB . 52732 1 363 . 1 . 1 47 47 ASP N N 15 124.930 0.000 . . . . . . . 47 D N . 52732 1 364 . 1 . 1 48 48 ALA H H 1 8.329 0.000 . . . . . . . 48 A HN . 52732 1 365 . 1 . 1 48 48 ALA HA H 1 4.116 0.004 . . . . . . . 48 A HA . 52732 1 366 . 1 . 1 48 48 ALA HB1 H 1 1.511 0.000 . . . . . . . 48 A HB# . 52732 1 367 . 1 . 1 48 48 ALA HB2 H 1 1.511 0.000 . . . . . . . 48 A HB# . 52732 1 368 . 1 . 1 48 48 ALA HB3 H 1 1.511 0.000 . . . . . . . 48 A HB# . 52732 1 369 . 1 . 1 48 48 ALA C C 13 179.919 0.000 . . . . . . . 48 A C . 52732 1 370 . 1 . 1 48 48 ALA CA C 13 55.129 0.003 . . . . . . . 48 A CA . 52732 1 371 . 1 . 1 48 48 ALA CB C 13 18.389 0.000 . . . . . . . 48 A CB . 52732 1 372 . 1 . 1 48 48 ALA N N 15 119.956 0.000 . . . . . . . 48 A N . 52732 1 373 . 1 . 1 49 49 THR H H 1 7.005 0.000 . . . . . . . 49 T HN . 52732 1 374 . 1 . 1 49 49 THR HA H 1 4.400 0.004 . . . . . . . 49 T HA . 52732 1 375 . 1 . 1 49 49 THR HB H 1 4.415 0.000 . . . . . . . 49 T HB . 52732 1 376 . 1 . 1 49 49 THR C C 13 175.347 0.000 . . . . . . . 49 T C . 52732 1 377 . 1 . 1 49 49 THR CA C 13 60.482 0.003 . . . . . . . 49 T CA . 52732 1 378 . 1 . 1 49 49 THR CB C 13 70.213 0.000 . . . . . . . 49 T CB . 52732 1 379 . 1 . 1 49 49 THR N N 15 103.256 0.000 . . . . . . . 49 T N . 52732 1 380 . 1 . 1 50 50 LYS H H 1 7.861 0.000 . . . . . . . 50 K HN . 52732 1 381 . 1 . 1 50 50 LYS HA H 1 4.191 0.008 . . . . . . . 50 K HA . 52732 1 382 . 1 . 1 50 50 LYS HB2 H 1 2.037 0.000 . . . . . . . 50 K QB . 52732 1 383 . 1 . 1 50 50 LYS HB3 H 1 2.037 0.000 . . . . . . . 50 K QB . 52732 1 384 . 1 . 1 50 50 LYS C C 13 175.031 0.000 . . . . . . . 50 K C . 52732 1 385 . 1 . 1 50 50 LYS CA C 13 56.643 0.018 . . . . . . . 50 K CA . 52732 1 386 . 1 . 1 50 50 LYS CB C 13 29.312 0.000 . . . . . . . 50 K CB . 52732 1 387 . 1 . 1 50 50 LYS N N 15 123.182 0.000 . . . . . . . 50 K N . 52732 1 388 . 1 . 1 51 51 THR H H 1 7.369 0.000 . . . . . . . 51 T HN . 52732 1 389 . 1 . 1 51 51 THR HA H 1 5.484 0.002 . . . . . . . 51 T HA . 52732 1 390 . 1 . 1 51 51 THR HB H 1 3.764 0.000 . . . . . . . 51 T HB . 52732 1 391 . 1 . 1 51 51 THR C C 13 174.869 0.000 . . . . . . . 51 T C . 52732 1 392 . 1 . 1 51 51 THR CA C 13 62.321 0.008 . . . . . . . 51 T CA . 52732 1 393 . 1 . 1 51 51 THR CB C 13 72.109 0.000 . . . . . . . 51 T CB . 52732 1 394 . 1 . 1 51 51 THR N N 15 111.090 0.000 . . . . . . . 51 T N . 52732 1 395 . 1 . 1 52 52 PHE H H 1 10.400 0.000 . . . . . . . 52 F HN . 52732 1 396 . 1 . 1 52 52 PHE HA H 1 5.668 0.004 . . . . . . . 52 F HA . 52732 1 397 . 1 . 1 52 52 PHE HB2 H 1 3.206 0.000 . . . . . . . 52 F HB2 . 52732 1 398 . 1 . 1 52 52 PHE HB3 H 1 3.298 0.000 . . . . . . . 52 F HB3 . 52732 1 399 . 1 . 1 52 52 PHE C C 13 174.613 0.000 . . . . . . . 52 F C . 52732 1 400 . 1 . 1 52 52 PHE CA C 13 57.239 0.006 . . . . . . . 52 F CA . 52732 1 401 . 1 . 1 52 52 PHE CB C 13 42.673 0.002 . . . . . . . 52 F CB . 52732 1 402 . 1 . 1 52 52 PHE N N 15 130.968 0.000 . . . . . . . 52 F N . 52732 1 403 . 1 . 1 53 53 THR H H 1 9.094 0.000 . . . . . . . 53 T HN . 52732 1 404 . 1 . 1 53 53 THR HA H 1 5.198 0.002 . . . . . . . 53 T HA . 52732 1 405 . 1 . 1 53 53 THR HB H 1 3.827 0.000 . . . . . . . 53 T HB . 52732 1 406 . 1 . 1 53 53 THR C C 13 172.735 0.000 . . . . . . . 53 T C . 52732 1 407 . 1 . 1 53 53 THR CA C 13 61.557 0.002 . . . . . . . 53 T CA . 52732 1 408 . 1 . 1 53 53 THR CB C 13 71.016 0.000 . . . . . . . 53 T CB . 52732 1 409 . 1 . 1 53 53 THR N N 15 117.053 0.000 . . . . . . . 53 T N . 52732 1 410 . 1 . 1 54 54 VAL H H 1 8.238 0.000 . . . . . . . 54 V HN . 52732 1 411 . 1 . 1 54 54 VAL HA H 1 4.469 0.011 . . . . . . . 54 V HA . 52732 1 412 . 1 . 1 54 54 VAL HB H 1 -0.225 0.000 . . . . . . . 54 V HB . 52732 1 413 . 1 . 1 54 54 VAL C C 13 173.330 0.000 . . . . . . . 54 V C . 52732 1 414 . 1 . 1 54 54 VAL CA C 13 58.090 0.029 . . . . . . . 54 V CA . 52732 1 415 . 1 . 1 54 54 VAL CB C 13 32.363 0.000 . . . . . . . 54 V CB . 52732 1 416 . 1 . 1 54 54 VAL N N 15 123.397 0.000 . . . . . . . 54 V N . 52732 1 417 . 1 . 1 55 55 THR H H 1 8.327 0.000 . . . . . . . 55 T HN . 52732 1 418 . 1 . 1 55 55 THR HA H 1 4.645 0.004 . . . . . . . 55 T HA . 52732 1 419 . 1 . 1 55 55 THR HB H 1 3.771 0.000 . . . . . . . 55 T HB . 52732 1 420 . 1 . 1 55 55 THR C C 13 174.149 0.000 . . . . . . . 55 T C . 52732 1 421 . 1 . 1 55 55 THR CA C 13 60.840 0.016 . . . . . . . 55 T CA . 52732 1 422 . 1 . 1 55 55 THR CB C 13 70.469 0.000 . . . . . . . 55 T CB . 52732 1 423 . 1 . 1 55 55 THR N N 15 123.605 0.000 . . . . . . . 55 T N . 52732 1 424 . 1 . 1 56 56 GLU H H 1 7.993 0.000 . . . . . . . 56 E HN . 52732 1 425 . 1 . 1 56 56 GLU HA H 1 4.399 0.000 . . . . . . . 56 E HA . 52732 1 426 . 1 . 1 56 56 GLU HB2 H 1 1.973 0.000 . . . . . . . 56 E HB2 . 52732 1 427 . 1 . 1 56 56 GLU HB3 H 1 2.096 0.000 . . . . . . . 56 E HB3 . 52732 1 428 . 1 . 1 56 56 GLU C C 13 175.549 0.000 . . . . . . . 56 E C . 52732 1 429 . 1 . 1 56 56 GLU CA C 13 56.287 0.000 . . . . . . . 56 E CA . 52732 1 430 . 1 . 1 56 56 GLU CB C 13 31.569 0.000 . . . . . . . 56 E CB . 52732 1 431 . 1 . 1 56 56 GLU N N 15 127.563 0.000 . . . . . . . 56 E N . 52732 1 432 . 1 . 1 57 57 HIS H H 1 8.675 0.000 . . . . . . . 57 H HN . 52732 1 433 . 1 . 1 57 57 HIS HA H 1 4.651 0.005 . . . . . . . 57 H HA . 52732 1 434 . 1 . 1 57 57 HIS HB2 H 1 2.921 0.000 . . . . . . . 57 H HB2 . 52732 1 435 . 1 . 1 57 57 HIS HB3 H 1 3.036 0.000 . . . . . . . 57 H HB3 . 52732 1 436 . 1 . 1 57 57 HIS CA C 13 56.426 0.025 . . . . . . . 57 H CA . 52732 1 437 . 1 . 1 57 57 HIS CB C 13 31.604 0.000 . . . . . . . 57 H CB . 52732 1 438 . 1 . 1 57 57 HIS N N 15 123.710 0.000 . . . . . . . 57 H N . 52732 1 439 . 1 . 1 70 70 SER HA H 1 4.546 0.000 . . . . . . . 70 S HA . 52732 1 440 . 1 . 1 70 70 SER HB2 H 1 3.895 0.000 . . . . . . . 70 S QB . 52732 1 441 . 1 . 1 70 70 SER HB3 H 1 3.895 0.000 . . . . . . . 70 S QB . 52732 1 442 . 1 . 1 70 70 SER C C 13 174.886 0.000 . . . . . . . 70 S C . 52732 1 443 . 1 . 1 70 70 SER CA C 13 58.587 0.000 . . . . . . . 70 S CA . 52732 1 444 . 1 . 1 70 70 SER CB C 13 63.860 0.000 . . . . . . . 70 S CB . 52732 1 445 . 1 . 1 71 71 THR H H 1 8.214 0.000 . . . . . . . 71 T HN . 52732 1 446 . 1 . 1 71 71 THR HA H 1 4.358 0.005 . . . . . . . 71 T HA . 52732 1 447 . 1 . 1 71 71 THR HB H 1 4.244 0.000 . . . . . . . 71 T HB . 52732 1 448 . 1 . 1 71 71 THR C C 13 174.805 0.000 . . . . . . . 71 T C . 52732 1 449 . 1 . 1 71 71 THR CA C 13 62.202 0.005 . . . . . . . 71 T CA . 52732 1 450 . 1 . 1 71 71 THR CB C 13 69.756 0.000 . . . . . . . 71 T CB . 52732 1 451 . 1 . 1 71 71 THR N N 15 116.003 0.000 . . . . . . . 71 T N . 52732 1 452 . 1 . 1 72 72 VAL H H 1 8.084 0.000 . . . . . . . 72 V HN . 52732 1 453 . 1 . 1 72 72 VAL HA H 1 4.040 0.005 . . . . . . . 72 V HA . 52732 1 454 . 1 . 1 72 72 VAL HB H 1 2.047 0.000 . . . . . . . 72 V HB . 52732 1 455 . 1 . 1 72 72 VAL C C 13 176.296 0.000 . . . . . . . 72 V C . 52732 1 456 . 1 . 1 72 72 VAL CA C 13 62.952 0.011 . . . . . . . 72 V CA . 52732 1 457 . 1 . 1 72 72 VAL CB C 13 32.569 0.000 . . . . . . . 72 V CB . 52732 1 458 . 1 . 1 72 72 VAL N N 15 122.199 0.000 . . . . . . . 72 V N . 52732 1 459 . 1 . 1 73 73 GLN H H 1 8.393 0.000 . . . . . . . 73 Q HN . 52732 1 460 . 1 . 1 73 73 GLN HA H 1 4.276 0.004 . . . . . . . 73 Q HA . 52732 1 461 . 1 . 1 73 73 GLN HB2 H 1 1.970 0.000 . . . . . . . 73 Q HB2 . 52732 1 462 . 1 . 1 73 73 GLN HB3 H 1 2.066 0.000 . . . . . . . 73 Q HB3 . 52732 1 463 . 1 . 1 73 73 GLN C C 13 175.910 0.000 . . . . . . . 73 Q C . 52732 1 464 . 1 . 1 73 73 GLN CA C 13 56.311 0.002 . . . . . . . 73 Q CA . 52732 1 465 . 1 . 1 73 73 GLN CB C 13 29.385 0.002 . . . . . . . 73 Q CB . 52732 1 466 . 1 . 1 73 73 GLN N N 15 123.371 0.000 . . . . . . . 73 Q N . 52732 1 467 . 1 . 1 74 74 ASN H H 1 8.414 0.000 . . . . . . . 74 N HN . 52732 1 468 . 1 . 1 74 74 ASN HA H 1 4.668 0.003 . . . . . . . 74 N HA . 52732 1 469 . 1 . 1 74 74 ASN HB2 H 1 2.812 0.000 . . . . . . . 74 N QB . 52732 1 470 . 1 . 1 74 74 ASN HB3 H 1 2.812 0.000 . . . . . . . 74 N QB . 52732 1 471 . 1 . 1 74 74 ASN C C 13 175.410 0.000 . . . . . . . 74 N C . 52732 1 472 . 1 . 1 74 74 ASN CA C 13 53.566 0.007 . . . . . . . 74 N CA . 52732 1 473 . 1 . 1 74 74 ASN CB C 13 38.843 0.000 . . . . . . . 74 N CB . 52732 1 474 . 1 . 1 74 74 ASN N N 15 119.810 0.000 . . . . . . . 74 N N . 52732 1 475 . 1 . 1 75 75 ARG H H 1 8.278 0.000 . . . . . . . 75 R HN . 52732 1 476 . 1 . 1 75 75 ARG HA H 1 4.259 0.014 . . . . . . . 75 R HA . 52732 1 477 . 1 . 1 75 75 ARG HB2 H 1 1.799 0.000 . . . . . . . 75 R HB2 . 52732 1 478 . 1 . 1 75 75 ARG HB3 H 1 1.878 0.000 . . . . . . . 75 R HB3 . 52732 1 479 . 1 . 1 75 75 ARG C C 13 176.553 0.000 . . . . . . . 75 R C . 52732 1 480 . 1 . 1 75 75 ARG CA C 13 56.946 0.007 . . . . . . . 75 R CA . 52732 1 481 . 1 . 1 75 75 ARG CB C 13 30.568 0.000 . . . . . . . 75 R CB . 52732 1 482 . 1 . 1 75 75 ARG N N 15 121.407 0.000 . . . . . . . 75 R N . 52732 1 483 . 1 . 1 76 76 LEU H H 1 8.218 0.000 . . . . . . . 76 L HN . 52732 1 484 . 1 . 1 76 76 LEU HA H 1 4.285 0.000 . . . . . . . 76 L HA . 52732 1 485 . 1 . 1 76 76 LEU HB2 H 1 1.577 0.000 . . . . . . . 76 L HB2 . 52732 1 486 . 1 . 1 76 76 LEU HB3 H 1 1.670 0.000 . . . . . . . 76 L HB3 . 52732 1 487 . 1 . 1 76 76 LEU C C 13 177.849 0.000 . . . . . . . 76 L C . 52732 1 488 . 1 . 1 76 76 LEU CA C 13 55.903 0.000 . . . . . . . 76 L CA . 52732 1 489 . 1 . 1 76 76 LEU CB C 13 42.138 0.000 . . . . . . . 76 L CB . 52732 1 490 . 1 . 1 76 76 LEU N N 15 122.291 0.000 . . . . . . . 76 L N . 52732 1 491 . 1 . 1 77 77 GLU H H 1 8.327 0.000 . . . . . . . 77 E HN . 52732 1 492 . 1 . 1 77 77 GLU HA H 1 4.232 0.010 . . . . . . . 77 E HA . 52732 1 493 . 1 . 1 77 77 GLU HB2 H 1 1.941 0.000 . . . . . . . 77 E HB2 . 52732 1 494 . 1 . 1 77 77 GLU HB3 H 1 1.991 0.000 . . . . . . . 77 E HB3 . 52732 1 495 . 1 . 1 77 77 GLU C C 13 176.841 0.000 . . . . . . . 77 E C . 52732 1 496 . 1 . 1 77 77 GLU CA C 13 57.023 0.005 . . . . . . . 77 E CA . 52732 1 497 . 1 . 1 77 77 GLU CB C 13 29.987 0.002 . . . . . . . 77 E CB . 52732 1 498 . 1 . 1 77 77 GLU N N 15 121.386 0.000 . . . . . . . 77 E N . 52732 1 499 . 1 . 1 78 78 LEU H H 1 8.076 0.000 . . . . . . . 78 L HN . 52732 1 500 . 1 . 1 78 78 LEU HA H 1 4.186 0.003 . . . . . . . 78 L HA . 52732 1 501 . 1 . 1 78 78 LEU HB2 H 1 1.421 0.000 . . . . . . . 78 L HB2 . 52732 1 502 . 1 . 1 78 78 LEU HB3 H 1 1.558 0.000 . . . . . . . 78 L HB3 . 52732 1 503 . 1 . 1 78 78 LEU C C 13 177.720 0.000 . . . . . . . 78 L C . 52732 1 504 . 1 . 1 78 78 LEU CA C 13 56.012 0.006 . . . . . . . 78 L CA . 52732 1 505 . 1 . 1 78 78 LEU CB C 13 42.238 0.002 . . . . . . . 78 L CB . 52732 1 506 . 1 . 1 78 78 LEU N N 15 121.980 0.000 . . . . . . . 78 L N . 52732 1 507 . 1 . 1 79 79 PHE H H 1 8.156 0.000 . . . . . . . 79 F HN . 52732 1 508 . 1 . 1 79 79 PHE HA H 1 4.589 0.000 . . . . . . . 79 F HA . 52732 1 509 . 1 . 1 79 79 PHE HB2 H 1 3.075 0.000 . . . . . . . 79 F HB2 . 52732 1 510 . 1 . 1 79 79 PHE HB3 H 1 3.192 0.000 . . . . . . . 79 F HB3 . 52732 1 511 . 1 . 1 79 79 PHE C C 13 176.312 0.000 . . . . . . . 79 F C . 52732 1 512 . 1 . 1 79 79 PHE CA C 13 58.339 0.000 . . . . . . . 79 F CA . 52732 1 513 . 1 . 1 79 79 PHE CB C 13 39.306 0.001 . . . . . . . 79 F CB . 52732 1 514 . 1 . 1 79 79 PHE N N 15 119.538 0.000 . . . . . . . 79 F N . 52732 1 515 . 1 . 1 80 80 SER H H 1 8.147 0.000 . . . . . . . 80 S HN . 52732 1 516 . 1 . 1 80 80 SER HA H 1 4.345 0.004 . . . . . . . 80 S HA . 52732 1 517 . 1 . 1 80 80 SER HB2 H 1 3.890 0.000 . . . . . . . 80 S QB . 52732 1 518 . 1 . 1 80 80 SER HB3 H 1 3.890 0.000 . . . . . . . 80 S QB . 52732 1 519 . 1 . 1 80 80 SER C C 13 174.905 0.000 . . . . . . . 80 S C . 52732 1 520 . 1 . 1 80 80 SER CA C 13 59.063 0.010 . . . . . . . 80 S CA . 52732 1 521 . 1 . 1 80 80 SER CB C 13 63.903 0.000 . . . . . . . 80 S CB . 52732 1 522 . 1 . 1 80 80 SER N N 15 116.114 0.000 . . . . . . . 80 S N . 52732 1 523 . 1 . 1 81 81 ARG H H 1 8.193 0.000 . . . . . . . 81 R HN . 52732 1 524 . 1 . 1 81 81 ARG HA H 1 4.292 0.011 . . . . . . . 81 R HA . 52732 1 525 . 1 . 1 81 81 ARG HB2 H 1 1.804 0.000 . . . . . . . 81 R HB2 . 52732 1 526 . 1 . 1 81 81 ARG HB3 H 1 1.894 0.000 . . . . . . . 81 R HB3 . 52732 1 527 . 1 . 1 81 81 ARG C C 13 176.593 0.000 . . . . . . . 81 R C . 52732 1 528 . 1 . 1 81 81 ARG CA C 13 56.730 0.014 . . . . . . . 81 R CA . 52732 1 529 . 1 . 1 81 81 ARG CB C 13 30.603 0.000 . . . . . . . 81 R CB . 52732 1 530 . 1 . 1 81 81 ARG N N 15 122.630 0.000 . . . . . . . 81 R N . 52732 1 531 . 1 . 1 82 82 ARG H H 1 8.202 0.000 . . . . . . . 82 R HN . 52732 1 532 . 1 . 1 82 82 ARG HA H 1 4.285 0.010 . . . . . . . 82 R HA . 52732 1 533 . 1 . 1 82 82 ARG HB2 H 1 1.788 0.000 . . . . . . . 82 R HB2 . 52732 1 534 . 1 . 1 82 82 ARG HB3 H 1 1.850 0.000 . . . . . . . 82 R HB3 . 52732 1 535 . 1 . 1 82 82 ARG C C 13 176.742 0.000 . . . . . . . 82 R C . 52732 1 536 . 1 . 1 82 82 ARG CA C 13 56.775 0.004 . . . . . . . 82 R CA . 52732 1 537 . 1 . 1 82 82 ARG CB C 13 30.509 0.000 . . . . . . . 82 R CB . 52732 1 538 . 1 . 1 82 82 ARG N N 15 121.378 0.000 . . . . . . . 82 R N . 52732 1 539 . 1 . 1 83 83 LEU H H 1 8.199 0.000 . . . . . . . 83 L HN . 52732 1 540 . 1 . 1 83 83 LEU HA H 1 4.302 0.006 . . . . . . . 83 L HA . 52732 1 541 . 1 . 1 83 83 LEU HB2 H 1 1.576 0.000 . . . . . . . 83 L HB2 . 52732 1 542 . 1 . 1 83 83 LEU HB3 H 1 1.665 0.000 . . . . . . . 83 L HB3 . 52732 1 543 . 1 . 1 83 83 LEU C C 13 177.899 0.000 . . . . . . . 83 L C . 52732 1 544 . 1 . 1 83 83 LEU CA C 13 55.753 0.044 . . . . . . . 83 L CA . 52732 1 545 . 1 . 1 83 83 LEU CB C 13 42.213 0.004 . . . . . . . 83 L CB . 52732 1 546 . 1 . 1 83 83 LEU N N 15 122.296 0.000 . . . . . . . 83 L N . 52732 1 547 . 1 . 1 84 84 SER H H 1 8.206 0.000 . . . . . . . 84 S HN . 52732 1 548 . 1 . 1 84 84 SER HA H 1 4.402 0.005 . . . . . . . 84 S HA . 52732 1 549 . 1 . 1 84 84 SER HB2 H 1 3.898 0.000 . . . . . . . 84 S QB . 52732 1 550 . 1 . 1 84 84 SER HB3 H 1 3.898 0.000 . . . . . . . 84 S QB . 52732 1 551 . 1 . 1 84 84 SER C C 13 175.001 0.000 . . . . . . . 84 S C . 52732 1 552 . 1 . 1 84 84 SER CA C 13 58.887 0.023 . . . . . . . 84 S CA . 52732 1 553 . 1 . 1 84 84 SER CB C 13 63.793 0.000 . . . . . . . 84 S CB . 52732 1 554 . 1 . 1 84 84 SER N N 15 115.617 0.000 . . . . . . . 84 S N . 52732 1 555 . 1 . 1 85 85 GLN H H 1 8.324 0.000 . . . . . . . 85 Q HN . 52732 1 556 . 1 . 1 85 85 GLN HA H 1 4.330 0.004 . . . . . . . 85 Q HA . 52732 1 557 . 1 . 1 85 85 GLN HB2 H 1 2.027 0.000 . . . . . . . 85 Q HB2 . 52732 1 558 . 1 . 1 85 85 GLN HB3 H 1 2.154 0.000 . . . . . . . 85 Q HB3 . 52732 1 559 . 1 . 1 85 85 GLN C C 13 176.151 0.000 . . . . . . . 85 Q C . 52732 1 560 . 1 . 1 85 85 GLN CA C 13 56.266 0.002 . . . . . . . 85 Q CA . 52732 1 561 . 1 . 1 85 85 GLN CB C 13 29.245 0.004 . . . . . . . 85 Q CB . 52732 1 562 . 1 . 1 85 85 GLN N N 15 121.647 0.000 . . . . . . . 85 Q N . 52732 1 563 . 1 . 1 86 86 LEU H H 1 8.109 0.000 . . . . . . . 86 L HN . 52732 1 564 . 1 . 1 86 86 LEU HA H 1 4.313 0.005 . . . . . . . 86 L HA . 52732 1 565 . 1 . 1 86 86 LEU HB2 H 1 1.602 0.000 . . . . . . . 86 L HB2 . 52732 1 566 . 1 . 1 86 86 LEU HB3 H 1 1.669 0.000 . . . . . . . 86 L HB3 . 52732 1 567 . 1 . 1 86 86 LEU C C 13 177.868 0.000 . . . . . . . 86 L C . 52732 1 568 . 1 . 1 86 86 LEU CA C 13 55.599 0.002 . . . . . . . 86 L CA . 52732 1 569 . 1 . 1 86 86 LEU CB C 13 42.407 0.001 . . . . . . . 86 L CB . 52732 1 570 . 1 . 1 86 86 LEU N N 15 121.825 0.000 . . . . . . . 86 L N . 52732 1 571 . 1 . 1 87 87 GLY H H 1 8.308 0.000 . . . . . . . 87 G HN . 52732 1 572 . 1 . 1 87 87 GLY HA2 H 1 3.930 0.000 . . . . . . . 87 G QA . 52732 1 573 . 1 . 1 87 87 GLY HA3 H 1 3.930 0.000 . . . . . . . 87 G QA . 52732 1 574 . 1 . 1 87 87 GLY C C 13 174.068 0.000 . . . . . . . 87 G C . 52732 1 575 . 1 . 1 87 87 GLY CA C 13 45.480 0.000 . . . . . . . 87 G CA . 52732 1 576 . 1 . 1 87 87 GLY N N 15 109.155 0.000 . . . . . . . 87 G N . 52732 1 577 . 1 . 1 88 88 LEU H H 1 7.947 0.000 . . . . . . . 88 L HN . 52732 1 578 . 1 . 1 88 88 LEU HA H 1 4.374 0.004 . . . . . . . 88 L HA . 52732 1 579 . 1 . 1 88 88 LEU HB2 H 1 1.596 0.000 . . . . . . . 88 L QB . 52732 1 580 . 1 . 1 88 88 LEU HB3 H 1 1.596 0.000 . . . . . . . 88 L QB . 52732 1 581 . 1 . 1 88 88 LEU C C 13 177.080 0.000 . . . . . . . 88 L C . 52732 1 582 . 1 . 1 88 88 LEU CA C 13 54.883 0.003 . . . . . . . 88 L CA . 52732 1 583 . 1 . 1 88 88 LEU CB C 13 42.722 0.000 . . . . . . . 88 L CB . 52732 1 584 . 1 . 1 88 88 LEU N N 15 121.235 0.000 . . . . . . . 88 L N . 52732 1 585 . 1 . 1 89 89 ALA H H 1 8.310 0.000 . . . . . . . 89 A HN . 52732 1 586 . 1 . 1 89 89 ALA HA H 1 4.376 0.004 . . . . . . . 89 A HA . 52732 1 587 . 1 . 1 89 89 ALA HB1 H 1 1.406 0.000 . . . . . . . 89 A HB# . 52732 1 588 . 1 . 1 89 89 ALA HB2 H 1 1.406 0.000 . . . . . . . 89 A HB# . 52732 1 589 . 1 . 1 89 89 ALA HB3 H 1 1.406 0.000 . . . . . . . 89 A HB# . 52732 1 590 . 1 . 1 89 89 ALA C C 13 177.449 0.000 . . . . . . . 89 A C . 52732 1 591 . 1 . 1 89 89 ALA CA C 13 52.428 0.004 . . . . . . . 89 A CA . 52732 1 592 . 1 . 1 89 89 ALA CB C 13 19.470 0.000 . . . . . . . 89 A CB . 52732 1 593 . 1 . 1 89 89 ALA N N 15 124.878 0.000 . . . . . . . 89 A N . 52732 1 594 . 1 . 1 90 90 SER H H 1 8.233 0.000 . . . . . . . 90 S HN . 52732 1 595 . 1 . 1 90 90 SER HA H 1 4.456 0.002 . . . . . . . 90 S HA . 52732 1 596 . 1 . 1 90 90 SER HB2 H 1 3.819 0.000 . . . . . . . 90 S HB2 . 52732 1 597 . 1 . 1 90 90 SER HB3 H 1 3.881 0.000 . . . . . . . 90 S HB3 . 52732 1 598 . 1 . 1 90 90 SER C C 13 173.469 0.000 . . . . . . . 90 S C . 52732 1 599 . 1 . 1 90 90 SER CA C 13 58.120 0.002 . . . . . . . 90 S CA . 52732 1 600 . 1 . 1 90 90 SER CB C 13 64.283 0.002 . . . . . . . 90 S CB . 52732 1 601 . 1 . 1 90 90 SER N N 15 115.313 0.000 . . . . . . . 90 S N . 52732 1 602 . 1 . 1 91 91 ASP H H 1 7.988 0.000 . . . . . . . 91 D HN . 52732 1 603 . 1 . 1 91 91 ASP HA H 1 4.392 0.000 . . . . . . . 91 D HA . 52732 1 604 . 1 . 1 91 91 ASP HB2 H 1 2.561 0.000 . . . . . . . 91 D HB2 . 52732 1 605 . 1 . 1 91 91 ASP HB3 H 1 2.662 0.000 . . . . . . . 91 D HB3 . 52732 1 606 . 1 . 1 91 91 ASP CA C 13 56.028 0.000 . . . . . . . 91 D CA . 52732 1 607 . 1 . 1 91 91 ASP CB C 13 42.269 0.001 . . . . . . . 91 D CB . 52732 1 608 . 1 . 1 91 91 ASP N N 15 127.689 0.000 . . . . . . . 91 D N . 52732 1 stop_ save_