data_52162 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52162 _Entry.Title ; Human Rev1-BRCT Domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-10-05 _Entry.Accession_date 2023-10-05 _Entry.Last_release_date 2023-10-09 _Entry.Original_release_date 2023-10-09 _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 Gianluca Arianna . A. . 0000-0001-9656-019X 52162 2 Dmitry Korzhnev . M. . . 52162 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52162 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 241 52162 '15N chemical shifts' 78 52162 '1H chemical shifts' 78 52162 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 . . 2023-10-17 . original BMRB . 52162 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52162 _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 ; Backbone assignment of the human Rev1-BRCT Domain ; _Citation.Status 'in preparation' _Citation.Type 'BMRB only' _Citation.Journal_abbrev . _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 Gianluca Arianna . A. . . 52162 1 2 Dmitry Korzhnev . . . . 52162 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52162 _Assembly.ID 1 _Assembly.Name Rev1-BRCT _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 Rev1-BRCT 1 $entity_1 . . yes native no no . . . 52162 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52162 _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 ; TSSTIFSGVAIYVNGYTDPS AEELRKLMMLHGGQYHVYYS RSKTTHIIATNLPNAKIKEL KGEKVIRPEWIVESIKAGRL LSYIPYQLYT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 90 _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 44 THR . 52162 1 2 45 SER . 52162 1 3 46 SER . 52162 1 4 47 THR . 52162 1 5 48 ILE . 52162 1 6 49 PHE . 52162 1 7 50 SER . 52162 1 8 51 GLY . 52162 1 9 52 VAL . 52162 1 10 53 ALA . 52162 1 11 54 ILE . 52162 1 12 55 TYR . 52162 1 13 56 VAL . 52162 1 14 57 ASN . 52162 1 15 58 GLY . 52162 1 16 59 TYR . 52162 1 17 60 THR . 52162 1 18 61 ASP . 52162 1 19 62 PRO . 52162 1 20 63 SER . 52162 1 21 64 ALA . 52162 1 22 65 GLU . 52162 1 23 66 GLU . 52162 1 24 67 LEU . 52162 1 25 68 ARG . 52162 1 26 69 LYS . 52162 1 27 70 LEU . 52162 1 28 71 MET . 52162 1 29 72 MET . 52162 1 30 73 LEU . 52162 1 31 74 HIS . 52162 1 32 75 GLY . 52162 1 33 76 GLY . 52162 1 34 77 GLN . 52162 1 35 78 TYR . 52162 1 36 79 HIS . 52162 1 37 80 VAL . 52162 1 38 81 TYR . 52162 1 39 82 TYR . 52162 1 40 83 SER . 52162 1 41 84 ARG . 52162 1 42 85 SER . 52162 1 43 86 LYS . 52162 1 44 87 THR . 52162 1 45 88 THR . 52162 1 46 89 HIS . 52162 1 47 90 ILE . 52162 1 48 91 ILE . 52162 1 49 92 ALA . 52162 1 50 93 THR . 52162 1 51 94 ASN . 52162 1 52 95 LEU . 52162 1 53 96 PRO . 52162 1 54 97 ASN . 52162 1 55 98 ALA . 52162 1 56 99 LYS . 52162 1 57 100 ILE . 52162 1 58 101 LYS . 52162 1 59 102 GLU . 52162 1 60 103 LEU . 52162 1 61 104 LYS . 52162 1 62 105 GLY . 52162 1 63 106 GLU . 52162 1 64 107 LYS . 52162 1 65 108 VAL . 52162 1 66 109 ILE . 52162 1 67 110 ARG . 52162 1 68 111 PRO . 52162 1 69 112 GLU . 52162 1 70 113 TRP . 52162 1 71 114 ILE . 52162 1 72 115 VAL . 52162 1 73 116 GLU . 52162 1 74 117 SER . 52162 1 75 118 ILE . 52162 1 76 119 LYS . 52162 1 77 120 ALA . 52162 1 78 121 GLY . 52162 1 79 122 ARG . 52162 1 80 123 LEU . 52162 1 81 124 LEU . 52162 1 82 125 SER . 52162 1 83 126 TYR . 52162 1 84 127 ILE . 52162 1 85 128 PRO . 52162 1 86 129 TYR . 52162 1 87 130 GLN . 52162 1 88 131 LEU . 52162 1 89 132 TYR . 52162 1 90 133 THR . 52162 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 . THR 1 1 52162 1 . SER 2 2 52162 1 . SER 3 3 52162 1 . THR 4 4 52162 1 . ILE 5 5 52162 1 . PHE 6 6 52162 1 . SER 7 7 52162 1 . GLY 8 8 52162 1 . VAL 9 9 52162 1 . ALA 10 10 52162 1 . ILE 11 11 52162 1 . TYR 12 12 52162 1 . VAL 13 13 52162 1 . ASN 14 14 52162 1 . GLY 15 15 52162 1 . TYR 16 16 52162 1 . THR 17 17 52162 1 . ASP 18 18 52162 1 . PRO 19 19 52162 1 . SER 20 20 52162 1 . ALA 21 21 52162 1 . GLU 22 22 52162 1 . GLU 23 23 52162 1 . LEU 24 24 52162 1 . ARG 25 25 52162 1 . LYS 26 26 52162 1 . LEU 27 27 52162 1 . MET 28 28 52162 1 . MET 29 29 52162 1 . LEU 30 30 52162 1 . HIS 31 31 52162 1 . GLY 32 32 52162 1 . GLY 33 33 52162 1 . GLN 34 34 52162 1 . TYR 35 35 52162 1 . HIS 36 36 52162 1 . VAL 37 37 52162 1 . TYR 38 38 52162 1 . TYR 39 39 52162 1 . SER 40 40 52162 1 . ARG 41 41 52162 1 . SER 42 42 52162 1 . LYS 43 43 52162 1 . THR 44 44 52162 1 . THR 45 45 52162 1 . HIS 46 46 52162 1 . ILE 47 47 52162 1 . ILE 48 48 52162 1 . ALA 49 49 52162 1 . THR 50 50 52162 1 . ASN 51 51 52162 1 . LEU 52 52 52162 1 . PRO 53 53 52162 1 . ASN 54 54 52162 1 . ALA 55 55 52162 1 . LYS 56 56 52162 1 . ILE 57 57 52162 1 . LYS 58 58 52162 1 . GLU 59 59 52162 1 . LEU 60 60 52162 1 . LYS 61 61 52162 1 . GLY 62 62 52162 1 . GLU 63 63 52162 1 . LYS 64 64 52162 1 . VAL 65 65 52162 1 . ILE 66 66 52162 1 . ARG 67 67 52162 1 . PRO 68 68 52162 1 . GLU 69 69 52162 1 . TRP 70 70 52162 1 . ILE 71 71 52162 1 . VAL 72 72 52162 1 . GLU 73 73 52162 1 . SER 74 74 52162 1 . ILE 75 75 52162 1 . LYS 76 76 52162 1 . ALA 77 77 52162 1 . GLY 78 78 52162 1 . ARG 79 79 52162 1 . LEU 80 80 52162 1 . LEU 81 81 52162 1 . SER 82 82 52162 1 . TYR 83 83 52162 1 . ILE 84 84 52162 1 . PRO 85 85 52162 1 . TYR 86 86 52162 1 . GLN 87 87 52162 1 . LEU 88 88 52162 1 . TYR 89 89 52162 1 . THR 90 90 52162 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 52162 _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 . . . . . . . . . . . . . 52162 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 52162 _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 . . pet28b+ . . . 52162 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52162 _Sample.ID 1 _Sample.Name '13C 15N 1H Rev1-BRCT His-tag cleaved' _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 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 52162 1 2 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 52162 1 3 'sodium azide' 'natural abundance' . . . . . . 0.05 . . '% v/v' . . . . 52162 1 4 'sodium chloride' 'natural abundance' . . . . . . 67.5 . . mM . . . . 52162 1 5 'potassium chloride' 'natural abundance' . . . . . . 1.3 . . mM . . . . 52162 1 6 'sodium phosphate' 'natural abundance' . . . . . . 4.9 . . mM . . . . 52162 1 7 'potassium phosphate' 'natural abundance' . . . . . . 1 . . mM . . . . 52162 1 8 Rev1-BRCT '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.3 . . mM . . . . 52162 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 52162 _Sample_condition_list.ID 1 _Sample_condition_list.Name '13C 15N 1H Rev1-BRCT His-tag cleaved Conditions' _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 pH 7 . pH 52162 1 pressure 1 . atm 52162 1 temperature 307.75 . K 52162 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52162 _Software.ID 1 _Software.Type . _Software.Name NMRbox _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52162 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52162 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52162 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52162 _Software.ID 3 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52162 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52162 _Software.ID 4 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52162 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 52162 _Software.ID 5 _Software.Type . _Software.Name SPARTA+ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' . 52162 5 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 52162 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '600 MHz NMR' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Ascend _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 52162 _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 . . . . . . . . . . . . . . . . . 52162 1 2 '3D HNCA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52162 1 3 '3D HNCO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52162 1 4 '3D HN(CA)CO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52162 1 5 '3D HN(CA)CB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52162 1 6 (HBHA)CBCA(CO)NNH no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52162 1 7 HBHA(CBCACO)NNH no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52162 1 8 HHN no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52162 1 9 CCCTOCSY(CO)NNH no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52162 1 10 HCCTOCSY(CO)NNH no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52162 1 11 '3D 15N-separated NOESY' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52162 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 52162 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Rev1-BRCT Chemical Shifts' _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 TMS 'methyl carbons' . . . . ppm 0 na direct 1 . . . . . 52162 1 H 1 TMS protons . . . . ppm 0 na direct 1 . . . . . 52162 1 N 15 TMS nitrogen . . . . ppm 0 na direct 1 . . . . . 52162 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 52162 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '13C 15N' _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' . . . 52162 1 2 '3D HNCA' . . . 52162 1 3 '3D HNCO' . . . 52162 1 4 '3D HN(CA)CO' . . . 52162 1 5 '3D HN(CA)CB' . . . 52162 1 6 (HBHA)CBCA(CO)NNH . . . 52162 1 7 HBHA(CBCACO)NNH . . . 52162 1 8 HHN . . . 52162 1 9 CCCTOCSY(CO)NNH . . . 52162 1 10 HCCTOCSY(CO)NNH . . . 52162 1 11 '3D 15N-separated NOESY' . . . 52162 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 . . 52162 1 3 $software_3 . . 52162 1 4 $software_4 . . 52162 1 5 $software_5 . . 52162 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 3 3 SER C C 13 174.251 0.0 . . . . . . . 46 SER C . 52162 1 2 . 1 . 1 3 3 SER CA C 13 58.8 0.01 . . . . . . . 46 SER CA . 52162 1 3 . 1 . 1 3 3 SER CB C 13 63.745 0.0 . . . . . . . 46 SER CB . 52162 1 4 . 1 . 1 4 4 THR H H 1 8.239 0.0 . . . . . . . 47 THR H . 52162 1 5 . 1 . 1 4 4 THR C C 13 176.659 0.0 . . . . . . . 47 THR C . 52162 1 6 . 1 . 1 4 4 THR CA C 13 60.306 0.02 . . . . . . . 47 THR CA . 52162 1 7 . 1 . 1 4 4 THR CB C 13 68.66 0.02 . . . . . . . 47 THR CB . 52162 1 8 . 1 . 1 4 4 THR N N 15 109.837 0.0 . . . . . . . 47 THR N . 52162 1 9 . 1 . 1 5 5 ILE H H 1 7.798 0.0 . . . . . . . 48 ILE H . 52162 1 10 . 1 . 1 5 5 ILE C C 13 176.678 0.0 . . . . . . . 48 ILE C . 52162 1 11 . 1 . 1 5 5 ILE CA C 13 65.9 0.02 . . . . . . . 48 ILE CA . 52162 1 12 . 1 . 1 5 5 ILE CB C 13 39.374 0.06 . . . . . . . 48 ILE CB . 52162 1 13 . 1 . 1 5 5 ILE N N 15 121.643 0.0 . . . . . . . 48 ILE N . 52162 1 14 . 1 . 1 6 6 PHE H H 1 8.398 0.0 . . . . . . . 49 PHE H . 52162 1 15 . 1 . 1 6 6 PHE C C 13 174.024 0.01 . . . . . . . 49 PHE C . 52162 1 16 . 1 . 1 6 6 PHE CA C 13 57.576 0.01 . . . . . . . 49 PHE CA . 52162 1 17 . 1 . 1 6 6 PHE CB C 13 38.298 0.02 . . . . . . . 49 PHE CB . 52162 1 18 . 1 . 1 6 6 PHE N N 15 111.972 0.0 . . . . . . . 49 PHE N . 52162 1 19 . 1 . 1 7 7 SER H H 1 7.393 0.0 . . . . . . . 50 SER H . 52162 1 20 . 1 . 1 7 7 SER C C 13 176.848 0.0 . . . . . . . 50 SER C . 52162 1 21 . 1 . 1 7 7 SER CA C 13 60.76 0.04 . . . . . . . 50 SER CA . 52162 1 22 . 1 . 1 7 7 SER CB C 13 63.126 0.01 . . . . . . . 50 SER CB . 52162 1 23 . 1 . 1 7 7 SER N N 15 114.04 0.0 . . . . . . . 50 SER N . 52162 1 24 . 1 . 1 8 8 GLY H H 1 8.903 0.0 . . . . . . . 51 GLY H . 52162 1 25 . 1 . 1 8 8 GLY C C 13 174.226 0.0 . . . . . . . 51 GLY C . 52162 1 26 . 1 . 1 8 8 GLY CA C 13 45.743 0.03 . . . . . . . 51 GLY CA . 52162 1 27 . 1 . 1 8 8 GLY N N 15 115.709 0.0 . . . . . . . 51 GLY N . 52162 1 28 . 1 . 1 9 9 VAL H H 1 8.537 0.0 . . . . . . . 52 VAL H . 52162 1 29 . 1 . 1 9 9 VAL C C 13 174.724 0.0 . . . . . . . 52 VAL C . 52162 1 30 . 1 . 1 9 9 VAL CA C 13 62.349 0.02 . . . . . . . 52 VAL CA . 52162 1 31 . 1 . 1 9 9 VAL CB C 13 32.892 0.02 . . . . . . . 52 VAL CB . 52162 1 32 . 1 . 1 9 9 VAL N N 15 123.944 0.0 . . . . . . . 52 VAL N . 52162 1 33 . 1 . 1 10 10 ALA H H 1 9.818 0.0 . . . . . . . 53 ALA H . 52162 1 34 . 1 . 1 10 10 ALA C C 13 176.406 0.01 . . . . . . . 53 ALA C . 52162 1 35 . 1 . 1 10 10 ALA CA C 13 50.299 0.0 . . . . . . . 53 ALA CA . 52162 1 36 . 1 . 1 10 10 ALA CB C 13 21.267 0.02 . . . . . . . 53 ALA CB . 52162 1 37 . 1 . 1 10 10 ALA N N 15 133.96 0.0 . . . . . . . 53 ALA N . 52162 1 38 . 1 . 1 11 11 ILE H H 1 7.733 0.0 . . . . . . . 54 ILE H . 52162 1 39 . 1 . 1 11 11 ILE C C 13 173.452 0.0 . . . . . . . 54 ILE C . 52162 1 40 . 1 . 1 11 11 ILE CA C 13 59.519 0.02 . . . . . . . 54 ILE CA . 52162 1 41 . 1 . 1 11 11 ILE CB C 13 41.174 0.01 . . . . . . . 54 ILE CB . 52162 1 42 . 1 . 1 11 11 ILE N N 15 113.623 0.0 . . . . . . . 54 ILE N . 52162 1 43 . 1 . 1 12 12 TYR H H 1 7.826 0.0 . . . . . . . 55 TYR H . 52162 1 44 . 1 . 1 12 12 TYR C C 13 173.275 0.01 . . . . . . . 55 TYR C . 52162 1 45 . 1 . 1 12 12 TYR CA C 13 56.422 0.0 . . . . . . . 55 TYR CA . 52162 1 46 . 1 . 1 12 12 TYR CB C 13 44.403 0.01 . . . . . . . 55 TYR CB . 52162 1 47 . 1 . 1 12 12 TYR N N 15 120.895 0.0 . . . . . . . 55 TYR N . 52162 1 48 . 1 . 1 13 13 VAL H H 1 8.277 0.0 . . . . . . . 56 VAL H . 52162 1 49 . 1 . 1 13 13 VAL C C 13 173.495 0.0 . . . . . . . 56 VAL C . 52162 1 50 . 1 . 1 13 13 VAL CA C 13 61.145 0.01 . . . . . . . 56 VAL CA . 52162 1 51 . 1 . 1 13 13 VAL CB C 13 32.375 0.0 . . . . . . . 56 VAL CB . 52162 1 52 . 1 . 1 13 13 VAL N N 15 128.936 0.0 . . . . . . . 56 VAL N . 52162 1 53 . 1 . 1 14 14 ASN H H 1 8.651 0.0 . . . . . . . 57 ASN H . 52162 1 54 . 1 . 1 14 14 ASN C C 13 174.132 0.01 . . . . . . . 57 ASN C . 52162 1 55 . 1 . 1 14 14 ASN CA C 13 52.153 0.02 . . . . . . . 57 ASN CA . 52162 1 56 . 1 . 1 14 14 ASN CB C 13 42.245 0.01 . . . . . . . 57 ASN CB . 52162 1 57 . 1 . 1 14 14 ASN N N 15 125.643 0.0 . . . . . . . 57 ASN N . 52162 1 58 . 1 . 1 15 15 GLY H H 1 8.418 0.0 . . . . . . . 58 GLY H . 52162 1 59 . 1 . 1 15 15 GLY C C 13 172.887 0.0 . . . . . . . 58 GLY C . 52162 1 60 . 1 . 1 15 15 GLY CA C 13 44.908 0.02 . . . . . . . 58 GLY CA . 52162 1 61 . 1 . 1 15 15 GLY N N 15 112.589 0.0 . . . . . . . 58 GLY N . 52162 1 62 . 1 . 1 16 16 TYR H H 1 8.515 0.0 . . . . . . . 59 TYR H . 52162 1 63 . 1 . 1 16 16 TYR C C 13 176.231 0.01 . . . . . . . 59 TYR C . 52162 1 64 . 1 . 1 16 16 TYR CA C 13 59.488 0.01 . . . . . . . 59 TYR CA . 52162 1 65 . 1 . 1 16 16 TYR CB C 13 38.598 0.02 . . . . . . . 59 TYR CB . 52162 1 66 . 1 . 1 16 16 TYR N N 15 120.743 0.0 . . . . . . . 59 TYR N . 52162 1 67 . 1 . 1 17 17 THR H H 1 7.128 0.0 . . . . . . . 60 THR H . 52162 1 68 . 1 . 1 17 17 THR C C 13 171.1 0.0 . . . . . . . 60 THR C . 52162 1 69 . 1 . 1 17 17 THR CA C 13 60.522 0.01 . . . . . . . 60 THR CA . 52162 1 70 . 1 . 1 17 17 THR CB C 13 73.429 0.03 . . . . . . . 60 THR CB . 52162 1 71 . 1 . 1 17 17 THR N N 15 118.314 0.0 . . . . . . . 60 THR N . 52162 1 72 . 1 . 1 18 18 ASP H H 1 7.414 0.0 . . . . . . . 61 ASP H . 52162 1 73 . 1 . 1 18 18 ASP CA C 13 51.367 0.0 . . . . . . . 61 ASP CA . 52162 1 74 . 1 . 1 18 18 ASP CB C 13 43.43 0.0 . . . . . . . 61 ASP CB . 52162 1 75 . 1 . 1 18 18 ASP N N 15 119.433 0.0 . . . . . . . 61 ASP N . 52162 1 76 . 1 . 1 19 19 PRO C C 13 175.2 0.0 . . . . . . . 62 PRO C . 52162 1 77 . 1 . 1 19 19 PRO CA C 13 62.767 0.03 . . . . . . . 62 PRO CA . 52162 1 78 . 1 . 1 19 19 PRO CB C 13 34.416 0.01 . . . . . . . 62 PRO CB . 52162 1 79 . 1 . 1 20 20 SER H H 1 8.597 0.0 . . . . . . . 63 SER H . 52162 1 80 . 1 . 1 20 20 SER C C 13 173.987 0.0 . . . . . . . 63 SER C . 52162 1 81 . 1 . 1 20 20 SER CA C 13 57.935 0.02 . . . . . . . 63 SER CA . 52162 1 82 . 1 . 1 20 20 SER CB C 13 65.537 0.01 . . . . . . . 63 SER CB . 52162 1 83 . 1 . 1 20 20 SER N N 15 116.629 0.0 . . . . . . . 63 SER N . 52162 1 84 . 1 . 1 21 21 ALA H H 1 8.389 0.0 . . . . . . . 64 ALA H . 52162 1 85 . 1 . 1 21 21 ALA C C 13 178.522 0.01 . . . . . . . 64 ALA C . 52162 1 86 . 1 . 1 21 21 ALA CA C 13 56.73 0.02 . . . . . . . 64 ALA CA . 52162 1 87 . 1 . 1 21 21 ALA CB C 13 17.662 0.01 . . . . . . . 64 ALA CB . 52162 1 88 . 1 . 1 21 21 ALA N N 15 123.288 0.0 . . . . . . . 64 ALA N . 52162 1 89 . 1 . 1 22 22 GLU H H 1 8.162 0.0 . . . . . . . 65 GLU H . 52162 1 90 . 1 . 1 22 22 GLU C C 13 179.226 0.0 . . . . . . . 65 GLU C . 52162 1 91 . 1 . 1 22 22 GLU CA C 13 59.048 0.05 . . . . . . . 65 GLU CA . 52162 1 92 . 1 . 1 22 22 GLU CB C 13 29.318 0.02 . . . . . . . 65 GLU CB . 52162 1 93 . 1 . 1 22 22 GLU N N 15 114.814 0.0 . . . . . . . 65 GLU N . 52162 1 94 . 1 . 1 23 23 GLU H H 1 7.523 0.0 . . . . . . . 66 GLU H . 52162 1 95 . 1 . 1 23 23 GLU C C 13 179.495 0.0 . . . . . . . 66 GLU C . 52162 1 96 . 1 . 1 23 23 GLU CA C 13 59.015 0.02 . . . . . . . 66 GLU CA . 52162 1 97 . 1 . 1 23 23 GLU CB C 13 29.421 0.03 . . . . . . . 66 GLU CB . 52162 1 98 . 1 . 1 23 23 GLU N N 15 120.634 0.0 . . . . . . . 66 GLU N . 52162 1 99 . 1 . 1 24 24 LEU H H 1 8.732 0.0 . . . . . . . 67 LEU H . 52162 1 100 . 1 . 1 24 24 LEU C C 13 178.58 0.0 . . . . . . . 67 LEU C . 52162 1 101 . 1 . 1 24 24 LEU CA C 13 58.188 0.02 . . . . . . . 67 LEU CA . 52162 1 102 . 1 . 1 24 24 LEU CB C 13 41.265 0.01 . . . . . . . 67 LEU CB . 52162 1 103 . 1 . 1 24 24 LEU N N 15 119.956 0.0 . . . . . . . 67 LEU N . 52162 1 104 . 1 . 1 25 25 ARG H H 1 8.302 0.0 . . . . . . . 68 ARG H . 52162 1 105 . 1 . 1 25 25 ARG C C 13 178.191 0.0 . . . . . . . 68 ARG C . 52162 1 106 . 1 . 1 25 25 ARG CA C 13 60.585 0.01 . . . . . . . 68 ARG CA . 52162 1 107 . 1 . 1 25 25 ARG CB C 13 28.964 0.02 . . . . . . . 68 ARG CB . 52162 1 108 . 1 . 1 25 25 ARG N N 15 120.606 0.0 . . . . . . . 68 ARG N . 52162 1 109 . 1 . 1 26 26 LYS H H 1 7.194 0.0 . . . . . . . 69 LYS H . 52162 1 110 . 1 . 1 26 26 LYS C C 13 179.276 0.0 . . . . . . . 69 LYS C . 52162 1 111 . 1 . 1 26 26 LYS CA C 13 59.812 0.01 . . . . . . . 69 LYS CA . 52162 1 112 . 1 . 1 26 26 LYS CB C 13 32.127 0.04 . . . . . . . 69 LYS CB . 52162 1 113 . 1 . 1 26 26 LYS N N 15 118.809 0.0 . . . . . . . 69 LYS N . 52162 1 114 . 1 . 1 27 27 LEU H H 1 8.11 0.0 . . . . . . . 70 LEU H . 52162 1 115 . 1 . 1 27 27 LEU C C 13 179.474 0.0 . . . . . . . 70 LEU C . 52162 1 116 . 1 . 1 27 27 LEU CA C 13 58.045 0.0 . . . . . . . 70 LEU CA . 52162 1 117 . 1 . 1 27 27 LEU CB C 13 41.274 0.01 . . . . . . . 70 LEU CB . 52162 1 118 . 1 . 1 27 27 LEU N N 15 118.13 0.0 . . . . . . . 70 LEU N . 52162 1 119 . 1 . 1 28 28 MET H H 1 8.302 0.0 . . . . . . . 71 MET H . 52162 1 120 . 1 . 1 28 28 MET C C 13 178.57 0.0 . . . . . . . 71 MET C . 52162 1 121 . 1 . 1 28 28 MET CA C 13 57.234 0.03 . . . . . . . 71 MET CA . 52162 1 122 . 1 . 1 28 28 MET CB C 13 32.995 0.0 . . . . . . . 71 MET CB . 52162 1 123 . 1 . 1 28 28 MET N N 15 116.779 0.0 . . . . . . . 71 MET N . 52162 1 124 . 1 . 1 29 29 MET H H 1 7.692 0.0 . . . . . . . 72 MET H . 52162 1 125 . 1 . 1 29 29 MET C C 13 179.646 0.01 . . . . . . . 72 MET C . 52162 1 126 . 1 . 1 29 29 MET CA C 13 58.304 0.01 . . . . . . . 72 MET CA . 52162 1 127 . 1 . 1 29 29 MET CB C 13 32.689 0.03 . . . . . . . 72 MET CB . 52162 1 128 . 1 . 1 29 29 MET N N 15 116.62 0.0 . . . . . . . 72 MET N . 52162 1 129 . 1 . 1 30 30 LEU H H 1 7.848 0.0 . . . . . . . 73 LEU H . 52162 1 130 . 1 . 1 30 30 LEU C C 13 177.962 0.0 . . . . . . . 73 LEU C . 52162 1 131 . 1 . 1 30 30 LEU CA C 13 56.947 0.02 . . . . . . . 73 LEU CA . 52162 1 132 . 1 . 1 30 30 LEU CB C 13 43.746 0.01 . . . . . . . 73 LEU CB . 52162 1 133 . 1 . 1 30 30 LEU N N 15 119.616 0.0 . . . . . . . 73 LEU N . 52162 1 134 . 1 . 1 31 31 HIS H H 1 7.504 0.0 . . . . . . . 74 HIS H . 52162 1 135 . 1 . 1 31 31 HIS C C 13 175.381 0.01 . . . . . . . 74 HIS C . 52162 1 136 . 1 . 1 31 31 HIS CA C 13 56.429 0.01 . . . . . . . 74 HIS CA . 52162 1 137 . 1 . 1 31 31 HIS CB C 13 31.551 0.01 . . . . . . . 74 HIS CB . 52162 1 138 . 1 . 1 31 31 HIS N N 15 113.61 0.0 . . . . . . . 74 HIS N . 52162 1 139 . 1 . 1 32 32 GLY H H 1 7.431 0.0 . . . . . . . 75 GLY H . 52162 1 140 . 1 . 1 32 32 GLY C C 13 175.171 0.0 . . . . . . . 75 GLY C . 52162 1 141 . 1 . 1 32 32 GLY CA C 13 47.268 0.02 . . . . . . . 75 GLY CA . 52162 1 142 . 1 . 1 32 32 GLY N N 15 106.128 0.0 . . . . . . . 75 GLY N . 52162 1 143 . 1 . 1 33 33 GLY H H 1 8.757 0.0 . . . . . . . 76 GLY H . 52162 1 144 . 1 . 1 33 33 GLY C C 13 172.697 0.0 . . . . . . . 76 GLY C . 52162 1 145 . 1 . 1 33 33 GLY CA C 13 44.807 0.02 . . . . . . . 76 GLY CA . 52162 1 146 . 1 . 1 33 33 GLY N N 15 107.608 0.0 . . . . . . . 76 GLY N . 52162 1 147 . 1 . 1 34 34 GLN H H 1 8.297 0.0 . . . . . . . 77 GLN H . 52162 1 148 . 1 . 1 34 34 GLN C C 13 173.554 0.03 . . . . . . . 77 GLN C . 52162 1 149 . 1 . 1 34 34 GLN CA C 13 54.337 0.0 . . . . . . . 77 GLN CA . 52162 1 150 . 1 . 1 34 34 GLN CB C 13 33.044 0.02 . . . . . . . 77 GLN CB . 52162 1 151 . 1 . 1 34 34 GLN N N 15 115.753 0.0 . . . . . . . 77 GLN N . 52162 1 152 . 1 . 1 35 35 TYR H H 1 8.696 0.0 . . . . . . . 78 TYR H . 52162 1 153 . 1 . 1 35 35 TYR C C 13 173.485 0.0 . . . . . . . 78 TYR C . 52162 1 154 . 1 . 1 35 35 TYR CA C 13 57.309 0.01 . . . . . . . 78 TYR CA . 52162 1 155 . 1 . 1 35 35 TYR CB C 13 43.098 0.01 . . . . . . . 78 TYR CB . 52162 1 156 . 1 . 1 35 35 TYR N N 15 122.888 0.0 . . . . . . . 78 TYR N . 52162 1 157 . 1 . 1 36 36 HIS H H 1 9.004 0.0 . . . . . . . 79 HIS H . 52162 1 158 . 1 . 1 36 36 HIS C C 13 174.583 0.0 . . . . . . . 79 HIS C . 52162 1 159 . 1 . 1 36 36 HIS CA C 13 53.048 0.01 . . . . . . . 79 HIS CA . 52162 1 160 . 1 . 1 36 36 HIS CB C 13 32.445 0.0 . . . . . . . 79 HIS CB . 52162 1 161 . 1 . 1 36 36 HIS N N 15 129.415 0.0 . . . . . . . 79 HIS N . 52162 1 162 . 1 . 1 37 37 VAL H H 1 8.445 0.0 . . . . . . . 80 VAL H . 52162 1 163 . 1 . 1 37 37 VAL C C 13 175.207 0.0 . . . . . . . 80 VAL C . 52162 1 164 . 1 . 1 37 37 VAL CA C 13 64.363 0.03 . . . . . . . 80 VAL CA . 52162 1 165 . 1 . 1 37 37 VAL CB C 13 32.444 0.02 . . . . . . . 80 VAL CB . 52162 1 166 . 1 . 1 37 37 VAL N N 15 122.957 0.0 . . . . . . . 80 VAL N . 52162 1 167 . 1 . 1 38 38 TYR H H 1 7.453 0.0 . . . . . . . 81 TYR H . 52162 1 168 . 1 . 1 38 38 TYR C C 13 174.132 0.0 . . . . . . . 81 TYR C . 52162 1 169 . 1 . 1 38 38 TYR CA C 13 55.367 0.01 . . . . . . . 81 TYR CA . 52162 1 170 . 1 . 1 38 38 TYR CB C 13 40.286 0.01 . . . . . . . 81 TYR CB . 52162 1 171 . 1 . 1 38 38 TYR N N 15 115.796 0.0 . . . . . . . 81 TYR N . 52162 1 172 . 1 . 1 39 39 TYR H H 1 8.006 0.0 . . . . . . . 82 TYR H . 52162 1 173 . 1 . 1 39 39 TYR C C 13 175.065 0.0 . . . . . . . 82 TYR C . 52162 1 174 . 1 . 1 39 39 TYR CA C 13 58.949 0.0 . . . . . . . 82 TYR CA . 52162 1 175 . 1 . 1 39 39 TYR CB C 13 37.524 0.0 . . . . . . . 82 TYR CB . 52162 1 176 . 1 . 1 39 39 TYR N N 15 124.197 0.0 . . . . . . . 82 TYR N . 52162 1 177 . 1 . 1 40 40 SER H H 1 8.006 0.0 . . . . . . . 83 SER H . 52162 1 178 . 1 . 1 40 40 SER CA C 13 55.273 0.0 . . . . . . . 83 SER CA . 52162 1 179 . 1 . 1 40 40 SER CB C 13 63.589 0.0 . . . . . . . 83 SER CB . 52162 1 180 . 1 . 1 40 40 SER N N 15 124.202 0.0 . . . . . . . 83 SER N . 52162 1 181 . 1 . 1 42 42 SER C C 13 174.734 0.0 . . . . . . . 85 SER C . 52162 1 182 . 1 . 1 42 42 SER CA C 13 60.32 0.0 . . . . . . . 85 SER CA . 52162 1 183 . 1 . 1 42 42 SER CB C 13 63.419 0.0 . . . . . . . 85 SER CB . 52162 1 184 . 1 . 1 43 43 LYS H H 1 7.721 0.0 . . . . . . . 86 LYS H . 52162 1 185 . 1 . 1 43 43 LYS C C 13 176.88 0.01 . . . . . . . 86 LYS C . 52162 1 186 . 1 . 1 43 43 LYS CA C 13 56.82 0.01 . . . . . . . 86 LYS CA . 52162 1 187 . 1 . 1 43 43 LYS CB C 13 34.817 0.01 . . . . . . . 86 LYS CB . 52162 1 188 . 1 . 1 43 43 LYS N N 15 119.199 0.0 . . . . . . . 86 LYS N . 52162 1 189 . 1 . 1 44 44 THR H H 1 8.896 0.0 . . . . . . . 87 THR H . 52162 1 190 . 1 . 1 44 44 THR C C 13 175.555 0.0 . . . . . . . 87 THR C . 52162 1 191 . 1 . 1 44 44 THR CA C 13 64.666 0.01 . . . . . . . 87 THR CA . 52162 1 192 . 1 . 1 44 44 THR CB C 13 68.707 0.02 . . . . . . . 87 THR CB . 52162 1 193 . 1 . 1 44 44 THR N N 15 120.048 0.0 . . . . . . . 87 THR N . 52162 1 194 . 1 . 1 45 45 THR H H 1 9.558 0.0 . . . . . . . 88 THR H . 52162 1 195 . 1 . 1 45 45 THR C C 13 175.808 0.0 . . . . . . . 88 THR C . 52162 1 196 . 1 . 1 45 45 THR CA C 13 63.882 0.01 . . . . . . . 88 THR CA . 52162 1 197 . 1 . 1 45 45 THR CB C 13 69.025 0.04 . . . . . . . 88 THR CB . 52162 1 198 . 1 . 1 45 45 THR N N 15 121.131 0.0 . . . . . . . 88 THR N . 52162 1 199 . 1 . 1 46 46 HIS H H 1 7.801 0.0 . . . . . . . 89 HIS H . 52162 1 200 . 1 . 1 46 46 HIS C C 13 172.879 0.0 . . . . . . . 89 HIS C . 52162 1 201 . 1 . 1 46 46 HIS CA C 13 57.435 0.02 . . . . . . . 89 HIS CA . 52162 1 202 . 1 . 1 46 46 HIS CB C 13 34.868 0.01 . . . . . . . 89 HIS CB . 52162 1 203 . 1 . 1 46 46 HIS N N 15 121.257 0.0 . . . . . . . 89 HIS N . 52162 1 204 . 1 . 1 47 47 ILE H H 1 8.912 0.0 . . . . . . . 90 ILE H . 52162 1 205 . 1 . 1 47 47 ILE C C 13 174.204 0.01 . . . . . . . 90 ILE C . 52162 1 206 . 1 . 1 47 47 ILE CA C 13 60.212 0.04 . . . . . . . 90 ILE CA . 52162 1 207 . 1 . 1 47 47 ILE CB C 13 39.301 0.0 . . . . . . . 90 ILE CB . 52162 1 208 . 1 . 1 47 47 ILE N N 15 123.585 0.0 . . . . . . . 90 ILE N . 52162 1 209 . 1 . 1 48 48 ILE H H 1 9.316 0.0 . . . . . . . 91 ILE H . 52162 1 210 . 1 . 1 48 48 ILE C C 13 174.618 0.0 . . . . . . . 91 ILE C . 52162 1 211 . 1 . 1 48 48 ILE CA C 13 55.929 0.0 . . . . . . . 91 ILE CA . 52162 1 212 . 1 . 1 48 48 ILE CB C 13 36.404 0.0 . . . . . . . 91 ILE CB . 52162 1 213 . 1 . 1 48 48 ILE N N 15 128.226 0.0 . . . . . . . 91 ILE N . 52162 1 214 . 1 . 1 49 49 ALA H H 1 8.506 0.0 . . . . . . . 92 ALA H . 52162 1 215 . 1 . 1 49 49 ALA C C 13 174.542 0.01 . . . . . . . 92 ALA C . 52162 1 216 . 1 . 1 49 49 ALA CA C 13 51.368 0.01 . . . . . . . 92 ALA CA . 52162 1 217 . 1 . 1 49 49 ALA CB C 13 23.212 0.03 . . . . . . . 92 ALA CB . 52162 1 218 . 1 . 1 49 49 ALA N N 15 126.499 0.0 . . . . . . . 92 ALA N . 52162 1 219 . 1 . 1 50 50 THR H H 1 9.171 0.0 . . . . . . . 93 THR H . 52162 1 220 . 1 . 1 50 50 THR C C 13 174.577 0.01 . . . . . . . 93 THR C . 52162 1 221 . 1 . 1 50 50 THR CA C 13 63.384 0.0 . . . . . . . 93 THR CA . 52162 1 222 . 1 . 1 50 50 THR CB C 13 70.367 0.02 . . . . . . . 93 THR CB . 52162 1 223 . 1 . 1 50 50 THR N N 15 109.598 0.0 . . . . . . . 93 THR N . 52162 1 224 . 1 . 1 51 51 ASN H H 1 7.831 0.0 . . . . . . . 94 ASN H . 52162 1 225 . 1 . 1 51 51 ASN C C 13 173.223 0.0 . . . . . . . 94 ASN C . 52162 1 226 . 1 . 1 51 51 ASN CA C 13 53.095 0.01 . . . . . . . 94 ASN CA . 52162 1 227 . 1 . 1 51 51 ASN CB C 13 41.374 0.01 . . . . . . . 94 ASN CB . 52162 1 228 . 1 . 1 51 51 ASN N N 15 117.284 0.0 . . . . . . . 94 ASN N . 52162 1 229 . 1 . 1 52 52 LEU H H 1 8.307 0.0 . . . . . . . 95 LEU H . 52162 1 230 . 1 . 1 52 52 LEU CA C 13 52.458 0.0 . . . . . . . 95 LEU CA . 52162 1 231 . 1 . 1 52 52 LEU CB C 13 44.178 0.0 . . . . . . . 95 LEU CB . 52162 1 232 . 1 . 1 52 52 LEU N N 15 121.658 0.0 . . . . . . . 95 LEU N . 52162 1 233 . 1 . 1 55 55 ALA C C 13 179.456 0.0 . . . . . . . 98 ALA C . 52162 1 234 . 1 . 1 55 55 ALA CA C 13 54.694 0.0 . . . . . . . 98 ALA CA . 52162 1 235 . 1 . 1 55 55 ALA CB C 13 18.834 0.0 . . . . . . . 98 ALA CB . 52162 1 236 . 1 . 1 56 56 LYS H H 1 7.506 0.0 . . . . . . . 99 LYS H . 52162 1 237 . 1 . 1 56 56 LYS C C 13 177.692 0.0 . . . . . . . 99 LYS C . 52162 1 238 . 1 . 1 56 56 LYS CA C 13 56.575 0.0 . . . . . . . 99 LYS CA . 52162 1 239 . 1 . 1 56 56 LYS CB C 13 32.498 0.01 . . . . . . . 99 LYS CB . 52162 1 240 . 1 . 1 56 56 LYS N N 15 115.701 0.0 . . . . . . . 99 LYS N . 52162 1 241 . 1 . 1 57 57 ILE H H 1 7.61 0.0 . . . . . . . 100 ILE H . 52162 1 242 . 1 . 1 57 57 ILE C C 13 178.171 0.0 . . . . . . . 100 ILE C . 52162 1 243 . 1 . 1 57 57 ILE CA C 13 64.285 0.01 . . . . . . . 100 ILE CA . 52162 1 244 . 1 . 1 57 57 ILE CB C 13 37.871 0.01 . . . . . . . 100 ILE CB . 52162 1 245 . 1 . 1 57 57 ILE N N 15 120.379 0.0 . . . . . . . 100 ILE N . 52162 1 246 . 1 . 1 58 58 LYS H H 1 7.619 0.0 . . . . . . . 101 LYS H . 52162 1 247 . 1 . 1 58 58 LYS C C 13 178.399 0.01 . . . . . . . 101 LYS C . 52162 1 248 . 1 . 1 58 58 LYS CA C 13 58.819 0.03 . . . . . . . 101 LYS CA . 52162 1 249 . 1 . 1 58 58 LYS CB C 13 32.418 0.03 . . . . . . . 101 LYS CB . 52162 1 250 . 1 . 1 58 58 LYS N N 15 118.628 0.0 . . . . . . . 101 LYS N . 52162 1 251 . 1 . 1 59 59 GLU H H 1 7.709 0.0 . . . . . . . 102 GLU H . 52162 1 252 . 1 . 1 59 59 GLU C C 13 177.238 0.01 . . . . . . . 102 GLU C . 52162 1 253 . 1 . 1 59 59 GLU CA C 13 57.984 0.02 . . . . . . . 102 GLU CA . 52162 1 254 . 1 . 1 59 59 GLU CB C 13 30.374 0.0 . . . . . . . 102 GLU CB . 52162 1 255 . 1 . 1 59 59 GLU N N 15 118.066 0.0 . . . . . . . 102 GLU N . 52162 1 256 . 1 . 1 60 60 LEU H H 1 7.516 0.0 . . . . . . . 103 LEU H . 52162 1 257 . 1 . 1 60 60 LEU C C 13 176.59 0.01 . . . . . . . 103 LEU C . 52162 1 258 . 1 . 1 60 60 LEU CA C 13 54.394 0.01 . . . . . . . 103 LEU CA . 52162 1 259 . 1 . 1 60 60 LEU CB C 13 41.496 0.04 . . . . . . . 103 LEU CB . 52162 1 260 . 1 . 1 60 60 LEU N N 15 117.855 0.0 . . . . . . . 103 LEU N . 52162 1 261 . 1 . 1 61 61 LYS H H 1 7.699 0.0 . . . . . . . 104 LYS H . 52162 1 262 . 1 . 1 61 61 LYS C C 13 177.401 0.0 . . . . . . . 104 LYS C . 52162 1 263 . 1 . 1 61 61 LYS CA C 13 57.803 0.02 . . . . . . . 104 LYS CA . 52162 1 264 . 1 . 1 61 61 LYS CB C 13 32.252 0.04 . . . . . . . 104 LYS CB . 52162 1 265 . 1 . 1 61 61 LYS N N 15 121.953 0.0 . . . . . . . 104 LYS N . 52162 1 266 . 1 . 1 62 62 GLY H H 1 8.691 0.0 . . . . . . . 105 GLY H . 52162 1 267 . 1 . 1 62 62 GLY C C 13 174.652 0.0 . . . . . . . 105 GLY C . 52162 1 268 . 1 . 1 62 62 GLY CA C 13 45.422 0.01 . . . . . . . 105 GLY CA . 52162 1 269 . 1 . 1 62 62 GLY N N 15 112.689 0.0 . . . . . . . 105 GLY N . 52162 1 270 . 1 . 1 63 63 GLU H H 1 8.202 0.0 . . . . . . . 106 GLU H . 52162 1 271 . 1 . 1 63 63 GLU C C 13 175.981 0.0 . . . . . . . 106 GLU C . 52162 1 272 . 1 . 1 63 63 GLU CA C 13 55.296 0.05 . . . . . . . 106 GLU CA . 52162 1 273 . 1 . 1 63 63 GLU CB C 13 30.088 0.0 . . . . . . . 106 GLU CB . 52162 1 274 . 1 . 1 63 63 GLU N N 15 119.883 0.0 . . . . . . . 106 GLU N . 52162 1 275 . 1 . 1 64 64 LYS H H 1 8.842 0.0 . . . . . . . 107 LYS H . 52162 1 276 . 1 . 1 64 64 LYS C C 13 173.822 0.0 . . . . . . . 107 LYS C . 52162 1 277 . 1 . 1 64 64 LYS CA C 13 55.996 0.03 . . . . . . . 107 LYS CA . 52162 1 278 . 1 . 1 64 64 LYS CB C 13 32.664 0.03 . . . . . . . 107 LYS CB . 52162 1 279 . 1 . 1 64 64 LYS N N 15 121.918 0.0 . . . . . . . 107 LYS N . 52162 1 280 . 1 . 1 65 65 VAL H H 1 8.464 0.0 . . . . . . . 108 VAL H . 52162 1 281 . 1 . 1 65 65 VAL C C 13 174.746 0.0 . . . . . . . 108 VAL C . 52162 1 282 . 1 . 1 65 65 VAL CA C 13 61.521 0.04 . . . . . . . 108 VAL CA . 52162 1 283 . 1 . 1 65 65 VAL CB C 13 31.703 0.02 . . . . . . . 108 VAL CB . 52162 1 284 . 1 . 1 65 65 VAL N N 15 125.643 0.0 . . . . . . . 108 VAL N . 52162 1 285 . 1 . 1 66 66 ILE H H 1 9.727 0.0 . . . . . . . 109 ILE H . 52162 1 286 . 1 . 1 66 66 ILE C C 13 174.516 0.0 . . . . . . . 109 ILE C . 52162 1 287 . 1 . 1 66 66 ILE CA C 13 58.508 0.01 . . . . . . . 109 ILE CA . 52162 1 288 . 1 . 1 66 66 ILE CB C 13 40.148 0.02 . . . . . . . 109 ILE CB . 52162 1 289 . 1 . 1 66 66 ILE N N 15 129.025 0.0 . . . . . . . 109 ILE N . 52162 1 290 . 1 . 1 67 67 ARG H H 1 8.557 0.0 . . . . . . . 110 ARG H . 52162 1 291 . 1 . 1 67 67 ARG CA C 13 55.426 0.0 . . . . . . . 110 ARG CA . 52162 1 292 . 1 . 1 67 67 ARG CB C 13 30.43 0.0 . . . . . . . 110 ARG CB . 52162 1 293 . 1 . 1 67 67 ARG N N 15 123.486 0.0 . . . . . . . 110 ARG N . 52162 1 294 . 1 . 1 68 68 PRO C C 13 177.449 0.0 . . . . . . . 111 PRO C . 52162 1 295 . 1 . 1 68 68 PRO CA C 13 65.085 0.0 . . . . . . . 111 PRO CA . 52162 1 296 . 1 . 1 68 68 PRO CB C 13 31.895 0.0 . . . . . . . 111 PRO CB . 52162 1 297 . 1 . 1 69 69 GLU H H 1 9.461 0.0 . . . . . . . 112 GLU H . 52162 1 298 . 1 . 1 69 69 GLU C C 13 176.186 0.0 . . . . . . . 112 GLU C . 52162 1 299 . 1 . 1 69 69 GLU CA C 13 61.2 0.0 . . . . . . . 112 GLU CA . 52162 1 300 . 1 . 1 69 69 GLU CB C 13 29.215 0.05 . . . . . . . 112 GLU CB . 52162 1 301 . 1 . 1 69 69 GLU N N 15 119.013 0.0 . . . . . . . 112 GLU N . 52162 1 302 . 1 . 1 70 70 TRP H H 1 7.642 0.0 . . . . . . . 113 TRP H . 52162 1 303 . 1 . 1 70 70 TRP C C 13 178.377 0.0 . . . . . . . 113 TRP C . 52162 1 304 . 1 . 1 70 70 TRP CA C 13 60.088 0.01 . . . . . . . 113 TRP CA . 52162 1 305 . 1 . 1 70 70 TRP CB C 13 30.526 0.03 . . . . . . . 113 TRP CB . 52162 1 306 . 1 . 1 70 70 TRP N N 15 119.357 0.0 . . . . . . . 113 TRP N . 52162 1 307 . 1 . 1 71 71 ILE H H 1 7.21 0.0 . . . . . . . 114 ILE H . 52162 1 308 . 1 . 1 71 71 ILE C C 13 177.101 0.0 . . . . . . . 114 ILE C . 52162 1 309 . 1 . 1 71 71 ILE CA C 13 63.225 0.0 . . . . . . . 114 ILE CA . 52162 1 310 . 1 . 1 71 71 ILE CB C 13 37.776 0.01 . . . . . . . 114 ILE CB . 52162 1 311 . 1 . 1 71 71 ILE N N 15 117.58 0.0 . . . . . . . 114 ILE N . 52162 1 312 . 1 . 1 72 72 VAL H H 1 6.763 0.0 . . . . . . . 115 VAL H . 52162 1 313 . 1 . 1 72 72 VAL C C 13 179.089 0.0 . . . . . . . 115 VAL C . 52162 1 314 . 1 . 1 72 72 VAL CA C 13 66.574 0.01 . . . . . . . 115 VAL CA . 52162 1 315 . 1 . 1 72 72 VAL CB C 13 32.711 0.01 . . . . . . . 115 VAL CB . 52162 1 316 . 1 . 1 72 72 VAL N N 15 117.0 0.0 . . . . . . . 115 VAL N . 52162 1 317 . 1 . 1 73 73 GLU H H 1 9.046 0.0 . . . . . . . 116 GLU H . 52162 1 318 . 1 . 1 73 73 GLU C C 13 180.07 0.0 . . . . . . . 116 GLU C . 52162 1 319 . 1 . 1 73 73 GLU CA C 13 59.375 0.01 . . . . . . . 116 GLU CA . 52162 1 320 . 1 . 1 73 73 GLU CB C 13 28.177 0.01 . . . . . . . 116 GLU CB . 52162 1 321 . 1 . 1 73 73 GLU N N 15 117.42 0.0 . . . . . . . 116 GLU N . 52162 1 322 . 1 . 1 74 74 SER H H 1 7.452 0.0 . . . . . . . 117 SER H . 52162 1 323 . 1 . 1 74 74 SER C C 13 174.756 0.0 . . . . . . . 117 SER C . 52162 1 324 . 1 . 1 74 74 SER CA C 13 63.323 0.01 . . . . . . . 117 SER CA . 52162 1 325 . 1 . 1 74 74 SER N N 15 119.751 0.0 . . . . . . . 117 SER N . 52162 1 326 . 1 . 1 75 75 ILE H H 1 7.482 0.0 . . . . . . . 118 ILE H . 52162 1 327 . 1 . 1 75 75 ILE C C 13 179.225 0.0 . . . . . . . 118 ILE C . 52162 1 328 . 1 . 1 75 75 ILE CA C 13 65.724 0.01 . . . . . . . 118 ILE CA . 52162 1 329 . 1 . 1 75 75 ILE CB C 13 37.444 0.03 . . . . . . . 118 ILE CB . 52162 1 330 . 1 . 1 75 75 ILE N N 15 121.295 0.0 . . . . . . . 118 ILE N . 52162 1 331 . 1 . 1 76 76 LYS H H 1 7.641 0.0 . . . . . . . 119 LYS H . 52162 1 332 . 1 . 1 76 76 LYS C C 13 178.232 0.0 . . . . . . . 119 LYS C . 52162 1 333 . 1 . 1 76 76 LYS CA C 13 59.598 0.09 . . . . . . . 119 LYS CA . 52162 1 334 . 1 . 1 76 76 LYS CB C 13 32.671 0.0 . . . . . . . 119 LYS CB . 52162 1 335 . 1 . 1 76 76 LYS N N 15 119.356 0.0 . . . . . . . 119 LYS N . 52162 1 336 . 1 . 1 77 77 ALA H H 1 7.866 0.0 . . . . . . . 120 ALA H . 52162 1 337 . 1 . 1 77 77 ALA C C 13 178.284 0.0 . . . . . . . 120 ALA C . 52162 1 338 . 1 . 1 77 77 ALA CA C 13 53.039 0.01 . . . . . . . 120 ALA CA . 52162 1 339 . 1 . 1 77 77 ALA CB C 13 19.267 0.01 . . . . . . . 120 ALA CB . 52162 1 340 . 1 . 1 77 77 ALA N N 15 118.596 0.0 . . . . . . . 120 ALA N . 52162 1 341 . 1 . 1 78 78 GLY H H 1 7.951 0.0 . . . . . . . 121 GLY H . 52162 1 342 . 1 . 1 78 78 GLY C C 13 173.321 0.0 . . . . . . . 121 GLY C . 52162 1 343 . 1 . 1 78 78 GLY CA C 13 45.609 0.01 . . . . . . . 121 GLY CA . 52162 1 344 . 1 . 1 78 78 GLY N N 15 107.361 0.0 . . . . . . . 121 GLY N . 52162 1 345 . 1 . 1 79 79 ARG H H 1 7.963 0.0 . . . . . . . 122 ARG H . 52162 1 346 . 1 . 1 79 79 ARG C C 13 171.686 0.01 . . . . . . . 122 ARG C . 52162 1 347 . 1 . 1 79 79 ARG CA C 13 54.309 0.05 . . . . . . . 122 ARG CA . 52162 1 348 . 1 . 1 79 79 ARG CB C 13 31.779 0.01 . . . . . . . 122 ARG CB . 52162 1 349 . 1 . 1 79 79 ARG N N 15 116.108 0.0 . . . . . . . 122 ARG N . 52162 1 350 . 1 . 1 80 80 LEU H H 1 8.247 0.0 . . . . . . . 123 LEU H . 52162 1 351 . 1 . 1 80 80 LEU C C 13 176.903 0.01 . . . . . . . 123 LEU C . 52162 1 352 . 1 . 1 80 80 LEU CA C 13 55.306 0.03 . . . . . . . 123 LEU CA . 52162 1 353 . 1 . 1 80 80 LEU CB C 13 40.971 0.01 . . . . . . . 123 LEU CB . 52162 1 354 . 1 . 1 80 80 LEU N N 15 119.716 0.0 . . . . . . . 123 LEU N . 52162 1 355 . 1 . 1 81 81 LEU H H 1 7.785 0.0 . . . . . . . 124 LEU H . 52162 1 356 . 1 . 1 81 81 LEU CA C 13 54.037 0.0 . . . . . . . 124 LEU CA . 52162 1 357 . 1 . 1 81 81 LEU CB C 13 42.951 0.0 . . . . . . . 124 LEU CB . 52162 1 358 . 1 . 1 81 81 LEU N N 15 130.647 0.0 . . . . . . . 124 LEU N . 52162 1 359 . 1 . 1 82 82 SER C C 13 176.629 0.0 . . . . . . . 125 SER C . 52162 1 360 . 1 . 1 82 82 SER CA C 13 58.95 0.0 . . . . . . . 125 SER CA . 52162 1 361 . 1 . 1 82 82 SER CB C 13 63.367 0.0 . . . . . . . 125 SER CB . 52162 1 362 . 1 . 1 83 83 TYR H H 1 7.28 0.0 . . . . . . . 126 TYR H . 52162 1 363 . 1 . 1 83 83 TYR C C 13 176.612 0.01 . . . . . . . 126 TYR C . 52162 1 364 . 1 . 1 83 83 TYR CA C 13 58.26 0.02 . . . . . . . 126 TYR CA . 52162 1 365 . 1 . 1 83 83 TYR CB C 13 36.269 0.02 . . . . . . . 126 TYR CB . 52162 1 366 . 1 . 1 83 83 TYR N N 15 121.836 0.0 . . . . . . . 126 TYR N . 52162 1 367 . 1 . 1 84 84 ILE H H 1 7.122 0.0 . . . . . . . 127 ILE H . 52162 1 368 . 1 . 1 84 84 ILE CA C 13 65.863 0.0 . . . . . . . 127 ILE CA . 52162 1 369 . 1 . 1 84 84 ILE CB C 13 35.047 0.0 . . . . . . . 127 ILE CB . 52162 1 370 . 1 . 1 84 84 ILE N N 15 123.332 0.0 . . . . . . . 127 ILE N . 52162 1 371 . 1 . 1 85 85 PRO C C 13 176.062 0.01 . . . . . . . 128 PRO C . 52162 1 372 . 1 . 1 85 85 PRO CA C 13 64.776 0.0 . . . . . . . 128 PRO CA . 52162 1 373 . 1 . 1 85 85 PRO CB C 13 31.002 0.0 . . . . . . . 128 PRO CB . 52162 1 374 . 1 . 1 86 86 TYR H H 1 7.572 0.0 . . . . . . . 129 TYR H . 52162 1 375 . 1 . 1 86 86 TYR C C 13 174.46 0.0 . . . . . . . 129 TYR C . 52162 1 376 . 1 . 1 86 86 TYR CA C 13 56.837 0.01 . . . . . . . 129 TYR CA . 52162 1 377 . 1 . 1 86 86 TYR CB C 13 40.7 0.0 . . . . . . . 129 TYR CB . 52162 1 378 . 1 . 1 86 86 TYR N N 15 114.331 0.0 . . . . . . . 129 TYR N . 52162 1 379 . 1 . 1 87 87 GLN H H 1 7.482 0.0 . . . . . . . 130 GLN H . 52162 1 380 . 1 . 1 87 87 GLN C C 13 176.084 0.03 . . . . . . . 130 GLN C . 52162 1 381 . 1 . 1 87 87 GLN CA C 13 57.049 0.0 . . . . . . . 130 GLN CA . 52162 1 382 . 1 . 1 87 87 GLN CB C 13 30.234 0.01 . . . . . . . 130 GLN CB . 52162 1 383 . 1 . 1 87 87 GLN N N 15 121.296 0.0 . . . . . . . 130 GLN N . 52162 1 384 . 1 . 1 88 88 LEU H H 1 8.845 0.0 . . . . . . . 131 LEU H . 52162 1 385 . 1 . 1 88 88 LEU C C 13 176.147 0.01 . . . . . . . 131 LEU C . 52162 1 386 . 1 . 1 88 88 LEU CA C 13 55.463 0.01 . . . . . . . 131 LEU CA . 52162 1 387 . 1 . 1 88 88 LEU CB C 13 43.892 0.0 . . . . . . . 131 LEU CB . 52162 1 388 . 1 . 1 88 88 LEU N N 15 126.152 0.0 . . . . . . . 131 LEU N . 52162 1 389 . 1 . 1 89 89 TYR H H 1 8.098 0.0 . . . . . . . 132 TYR H . 52162 1 390 . 1 . 1 89 89 TYR C C 13 175.07 0.0 . . . . . . . 132 TYR C . 52162 1 391 . 1 . 1 89 89 TYR CA C 13 57.749 0.02 . . . . . . . 132 TYR CA . 52162 1 392 . 1 . 1 89 89 TYR CB C 13 38.286 0.01 . . . . . . . 132 TYR CB . 52162 1 393 . 1 . 1 89 89 TYR N N 15 116.962 0.0 . . . . . . . 132 TYR N . 52162 1 394 . 1 . 1 90 90 THR H H 1 7.695 0.0 . . . . . . . 133 THR H . 52162 1 395 . 1 . 1 90 90 THR CA C 13 62.822 0.0 . . . . . . . 133 THR CA . 52162 1 396 . 1 . 1 90 90 THR CB C 13 70.892 0.0 . . . . . . . 133 THR CB . 52162 1 397 . 1 . 1 90 90 THR N N 15 118.447 0.0 . . . . . . . 133 THR N . 52162 1 stop_ save_