data_52982 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52982 _Entry.Title ; Sequence-Specific Backbone assignment of the cAMP-dependent protein kinase type II-alpha regulatory subunit disordered region (aa 44-103) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-03-27 _Entry.Accession_date 2025-03-27 _Entry.Last_release_date 2025-03-27 _Entry.Original_release_date 2025-03-27 _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 Tvesha Parikh . . . 0000-0001-5913-4511 52982 2 Rebecca Page . . . 0000-0002-4645-1232 52982 3 Wolfgang Peti . . . 0000-0002-8830-6594 52982 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52982 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 150 52982 '15N chemical shifts' 51 52982 '1H chemical shifts' 51 52982 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 . . 2026-01-23 . original BMRB . 52982 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52982 _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 ; The clinical missense variant E282K in PPP3CA/calcineurin shifts substrate dephosphorylation by altering active site recruitment ; _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature Communication' _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 2026 _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 Karina Shirakawa . T. . . 52982 1 2 Tvesha Parikh . . . . 52982 1 3 Luciana Machado . E.S.F. . . 52982 1 4 G. Poimenidou . . . . 52982 1 5 Hieu Nguyen . T. . . 52982 1 6 M. Dell'Acqua . L. . . 52982 1 7 Arminja Kettenbach . N. . . 52982 1 8 Rebecca Page . . . . 52982 1 9 Wolfgang Peti . . . . 52982 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52982 _Assembly.ID 1 _Assembly.Name RII _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 RII 1 $entity_1 . . yes native no no . . . 52982 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52982 _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 ; MRAPASVLPAATPRQALGHP PPEPGPDRVADAKGDAESEE DEDLEVPVPSRFNRRVSVCA E ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq "N-terminal 'M' is from cloning artifact." _Entity.Polymer_author_seq_details 'RII alpha, residues 44-103, RII starting with RAPAS' _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 61 _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 'S58A, S78A to remove non-specific PKA phosphorylation sites.' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6489.17 _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 43 MET . 52982 1 2 44 ARG . 52982 1 3 45 ALA . 52982 1 4 46 PRO . 52982 1 5 47 ALA . 52982 1 6 48 SER . 52982 1 7 49 VAL . 52982 1 8 50 LEU . 52982 1 9 51 PRO . 52982 1 10 52 ALA . 52982 1 11 53 ALA . 52982 1 12 54 THR . 52982 1 13 55 PRO . 52982 1 14 56 ARG . 52982 1 15 57 GLN . 52982 1 16 58 ALA . 52982 1 17 59 LEU . 52982 1 18 60 GLY . 52982 1 19 61 HIS . 52982 1 20 62 PRO . 52982 1 21 63 PRO . 52982 1 22 64 PRO . 52982 1 23 65 GLU . 52982 1 24 66 PRO . 52982 1 25 67 GLY . 52982 1 26 68 PRO . 52982 1 27 69 ASP . 52982 1 28 70 ARG . 52982 1 29 71 VAL . 52982 1 30 72 ALA . 52982 1 31 73 ASP . 52982 1 32 74 ALA . 52982 1 33 75 LYS . 52982 1 34 76 GLY . 52982 1 35 77 ASP . 52982 1 36 78 ALA . 52982 1 37 79 GLU . 52982 1 38 80 SER . 52982 1 39 81 GLU . 52982 1 40 82 GLU . 52982 1 41 83 ASP . 52982 1 42 84 GLU . 52982 1 43 85 ASP . 52982 1 44 86 LEU . 52982 1 45 87 GLU . 52982 1 46 88 VAL . 52982 1 47 89 PRO . 52982 1 48 90 VAL . 52982 1 49 91 PRO . 52982 1 50 92 SER . 52982 1 51 93 ARG . 52982 1 52 94 PHE . 52982 1 53 95 ASN . 52982 1 54 96 ARG . 52982 1 55 97 ARG . 52982 1 56 98 VAL . 52982 1 57 99 SER . 52982 1 58 100 VAL . 52982 1 59 101 CYS . 52982 1 60 102 ALA . 52982 1 61 103 GLU . 52982 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 52982 1 . ARG 2 2 52982 1 . ALA 3 3 52982 1 . PRO 4 4 52982 1 . ALA 5 5 52982 1 . SER 6 6 52982 1 . VAL 7 7 52982 1 . LEU 8 8 52982 1 . PRO 9 9 52982 1 . ALA 10 10 52982 1 . ALA 11 11 52982 1 . THR 12 12 52982 1 . PRO 13 13 52982 1 . ARG 14 14 52982 1 . GLN 15 15 52982 1 . ALA 16 16 52982 1 . LEU 17 17 52982 1 . GLY 18 18 52982 1 . HIS 19 19 52982 1 . PRO 20 20 52982 1 . PRO 21 21 52982 1 . PRO 22 22 52982 1 . GLU 23 23 52982 1 . PRO 24 24 52982 1 . GLY 25 25 52982 1 . PRO 26 26 52982 1 . ASP 27 27 52982 1 . ARG 28 28 52982 1 . VAL 29 29 52982 1 . ALA 30 30 52982 1 . ASP 31 31 52982 1 . ALA 32 32 52982 1 . LYS 33 33 52982 1 . GLY 34 34 52982 1 . ASP 35 35 52982 1 . ALA 36 36 52982 1 . GLU 37 37 52982 1 . SER 38 38 52982 1 . GLU 39 39 52982 1 . GLU 40 40 52982 1 . ASP 41 41 52982 1 . GLU 42 42 52982 1 . ASP 43 43 52982 1 . LEU 44 44 52982 1 . GLU 45 45 52982 1 . VAL 46 46 52982 1 . PRO 47 47 52982 1 . VAL 48 48 52982 1 . PRO 49 49 52982 1 . SER 50 50 52982 1 . ARG 51 51 52982 1 . PHE 52 52 52982 1 . ASN 53 53 52982 1 . ARG 54 54 52982 1 . ARG 55 55 52982 1 . VAL 56 56 52982 1 . SER 57 57 52982 1 . VAL 58 58 52982 1 . CYS 59 59 52982 1 . ALA 60 60 52982 1 . GLU 61 61 52982 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 52982 _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 . . . . . . . . . . . . . 52982 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 52982 _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 . . pTHMT . . 6xHis-MBP-TEV 52982 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52982 _Sample.ID 1 _Sample.Name RII _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM RII; 10 mM HEPES pH 6.5; 50 mM NaCl; 0.5 mM TCEP; 283K; 600 MHz' _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 RII '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 600 . . uM . . . . 52982 1 2 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 52982 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 52982 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 52982 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 52982 _Sample_condition_list.ID 1 _Sample_condition_list.Name RII_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 'ionic strength' 50 . mM 52982 1 pH 6.5 . pH 52982 1 pressure 1 . atm 52982 1 temperature 283 . K 52982 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52982 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52982 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52982 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52982 2 processing . 52982 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 52982 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'NMR Spectrometer' _NMR_spectrometer.Details Bruker _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 52982 _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 . . . . . . . . . . . . . . . . . 52982 1 2 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52982 1 3 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52982 1 4 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52982 1 5 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52982 1 6 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52982 1 7 '3D HN(CO)CA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52982 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 52982 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chem_shift_reference _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 external indirect 0.2514495 . . . . . 52982 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 52982 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.1013291 . . . . . 52982 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 52982 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name RII _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' . . . 52982 1 2 '3D HNCA' . . . 52982 1 3 '3D HN(CA)CO' . . . 52982 1 4 '3D CBCA(CO)NH' . . . 52982 1 5 '3D HNCACB' . . . 52982 1 6 '3D HNCO' . . . 52982 1 7 '3D HN(CO)CA' . . . 52982 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52982 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 H H 1 8.374 0.020 . 1 . . . . . 43 MET H . 52982 1 2 . 1 . 1 1 1 MET C C 13 172.967 0.3 . 1 . . . . . 43 MET C . 52982 1 3 . 1 . 1 1 1 MET CA C 13 52.389 0.3 . 1 . . . . . 43 MET CA . 52982 1 4 . 1 . 1 1 1 MET CB C 13 29.919 0.3 . 1 . . . . . 43 MET CB . 52982 1 5 . 1 . 1 1 1 MET N N 15 122.574 0.3 . 1 . . . . . 43 MET N . 52982 1 6 . 1 . 1 2 2 ARG H H 1 8.364 0.020 . 1 . . . . . 44 ARG H . 52982 1 7 . 1 . 1 2 2 ARG C C 13 172.716 0.3 . 1 . . . . . 44 ARG C . 52982 1 8 . 1 . 1 2 2 ARG CA C 13 52.722 0.3 . 1 . . . . . 44 ARG CA . 52982 1 9 . 1 . 1 2 2 ARG CB C 13 27.914 0.3 . 1 . . . . . 44 ARG CB . 52982 1 10 . 1 . 1 2 2 ARG N N 15 123.565 0.3 . 1 . . . . . 44 ARG N . 52982 1 11 . 1 . 1 3 3 ALA H H 1 8.292 0.020 . 1 . . . . . 45 ALA H . 52982 1 12 . 1 . 1 3 3 ALA C C 13 172.572 0.3 . 1 . . . . . 45 ALA C . 52982 1 13 . 1 . 1 3 3 ALA CA C 13 47.428 0.3 . 1 . . . . . 45 ALA CA . 52982 1 14 . 1 . 1 3 3 ALA CB C 13 14.940 0.3 . 1 . . . . . 45 ALA CB . 52982 1 15 . 1 . 1 3 3 ALA N N 15 127.311 0.3 . 1 . . . . . 45 ALA N . 52982 1 16 . 1 . 1 5 5 ALA H H 1 8.269 0.020 . 1 . . . . . 47 ALA H . 52982 1 17 . 1 . 1 5 5 ALA C C 13 174.909 0.3 . 1 . . . . . 47 ALA C . 52982 1 18 . 1 . 1 5 5 ALA CA C 13 49.443 0.3 . 1 . . . . . 47 ALA CA . 52982 1 19 . 1 . 1 5 5 ALA CB C 13 15.998 0.3 . 1 . . . . . 47 ALA CB . 52982 1 20 . 1 . 1 5 5 ALA N N 15 124.061 0.3 . 1 . . . . . 47 ALA N . 52982 1 21 . 1 . 1 6 6 SER H H 1 8.116 0.020 . 1 . . . . . 48 SER H . 52982 1 22 . 1 . 1 6 6 SER C C 13 171.436 0.3 . 1 . . . . . 48 SER C . 52982 1 23 . 1 . 1 6 6 SER CA C 13 55.305 0.3 . 1 . . . . . 48 SER CA . 52982 1 24 . 1 . 1 6 6 SER CB C 13 60.824 0.3 . 1 . . . . . 48 SER CB . 52982 1 25 . 1 . 1 6 6 SER N N 15 115.131 0.3 . 1 . . . . . 48 SER N . 52982 1 26 . 1 . 1 7 7 VAL H H 1 7.990 0.020 . 1 . . . . . 49 VAL H . 52982 1 27 . 1 . 1 7 7 VAL C C 13 173.025 0.3 . 1 . . . . . 49 VAL C . 52982 1 28 . 1 . 1 7 7 VAL CA C 13 59.080 0.3 . 1 . . . . . 49 VAL CA . 52982 1 29 . 1 . 1 7 7 VAL CB C 13 29.752 0.3 . 1 . . . . . 49 VAL CB . 52982 1 30 . 1 . 1 7 7 VAL N N 15 121.780 0.3 . 1 . . . . . 49 VAL N . 52982 1 31 . 1 . 1 8 8 LEU H H 1 8.177 0.020 . 1 . . . . . 50 LEU H . 52982 1 32 . 1 . 1 8 8 LEU C C 13 172.148 0.3 . 1 . . . . . 50 LEU C . 52982 1 33 . 1 . 1 8 8 LEU CA C 13 49.965 0.3 . 1 . . . . . 50 LEU CA . 52982 1 34 . 1 . 1 8 8 LEU CB C 13 38.494 0.3 . 1 . . . . . 50 LEU CB . 52982 1 35 . 1 . 1 8 8 LEU N N 15 127.586 0.3 . 1 . . . . . 50 LEU N . 52982 1 36 . 1 . 1 10 10 ALA H H 1 8.194 0.020 . 1 . . . . . 52 ALA H . 52982 1 37 . 1 . 1 10 10 ALA C C 13 174.614 0.3 . 1 . . . . . 52 ALA C . 52982 1 38 . 1 . 1 10 10 ALA CA C 13 49.297 0.3 . 1 . . . . . 52 ALA CA . 52982 1 39 . 1 . 1 10 10 ALA CB C 13 16.053 0.3 . 1 . . . . . 52 ALA CB . 52982 1 40 . 1 . 1 10 10 ALA N N 15 124.334 0.3 . 1 . . . . . 52 ALA N . 52982 1 41 . 1 . 1 11 11 ALA H H 1 8.164 0.020 . 1 . . . . . 53 ALA H . 52982 1 42 . 1 . 1 11 11 ALA C C 13 174.751 0.3 . 1 . . . . . 53 ALA C . 52982 1 43 . 1 . 1 11 11 ALA CA C 13 49.130 0.3 . 1 . . . . . 53 ALA CA . 52982 1 44 . 1 . 1 11 11 ALA CB C 13 16.109 0.3 . 1 . . . . . 53 ALA CB . 52982 1 45 . 1 . 1 11 11 ALA N N 15 123.407 0.3 . 1 . . . . . 53 ALA N . 52982 1 46 . 1 . 1 12 12 THR H H 1 8.009 0.020 . 1 . . . . . 54 THR H . 52982 1 47 . 1 . 1 12 12 THR C C 13 169.954 0.3 . 1 . . . . . 54 THR C . 52982 1 48 . 1 . 1 12 12 THR CA C 13 57.037 0.3 . 1 . . . . . 54 THR CA . 52982 1 49 . 1 . 1 12 12 THR CB C 13 66.726 0.3 . 1 . . . . . 54 THR CB . 52982 1 50 . 1 . 1 12 12 THR N N 15 116.443 0.3 . 1 . . . . . 54 THR N . 52982 1 51 . 1 . 1 14 14 ARG H H 1 8.303 0.020 . 1 . . . . . 56 ARG H . 52982 1 52 . 1 . 1 14 14 ARG C C 13 173.571 0.3 . 1 . . . . . 56 ARG C . 52982 1 53 . 1 . 1 14 14 ARG CA C 13 53.446 0.3 . 1 . . . . . 56 ARG CA . 52982 1 54 . 1 . 1 14 14 ARG CB C 13 27.580 0.3 . 1 . . . . . 56 ARG CB . 52982 1 55 . 1 . 1 14 14 ARG N N 15 121.483 0.3 . 1 . . . . . 56 ARG N . 52982 1 56 . 1 . 1 15 15 GLN H H 1 8.230 0.020 . 1 . . . . . 57 GLN H . 52982 1 57 . 1 . 1 15 15 GLN C C 13 172.723 0.3 . 1 . . . . . 57 GLN C . 52982 1 58 . 1 . 1 15 15 GLN CA C 13 53.362 0.3 . 1 . . . . . 57 GLN CA . 52982 1 59 . 1 . 1 15 15 GLN CB C 13 27.302 0.3 . 1 . . . . . 57 GLN CB . 52982 1 60 . 1 . 1 15 15 GLN N N 15 121.673 0.3 . 1 . . . . . 57 GLN N . 52982 1 61 . 1 . 1 16 16 ALA H H 1 8.238 0.020 . 1 . . . . . 58 ALA H . 52982 1 62 . 1 . 1 16 16 ALA C C 13 174.715 0.3 . 1 . . . . . 58 ALA C . 52982 1 63 . 1 . 1 16 16 ALA CA C 13 49.331 0.3 . 1 . . . . . 58 ALA CA . 52982 1 64 . 1 . 1 16 16 ALA CB C 13 15.998 0.3 . 1 . . . . . 58 ALA CB . 52982 1 65 . 1 . 1 16 16 ALA N N 15 125.798 0.3 . 1 . . . . . 58 ALA N . 52982 1 66 . 1 . 1 17 17 LEU H H 1 8.071 0.020 . 1 . . . . . 59 LEU H . 52982 1 67 . 1 . 1 17 17 LEU C C 13 175.046 0.3 . 1 . . . . . 59 LEU C . 52982 1 68 . 1 . 1 17 17 LEU CA C 13 52.281 0.3 . 1 . . . . . 59 LEU CA . 52982 1 69 . 1 . 1 17 17 LEU CB C 13 39.385 0.3 . 1 . . . . . 59 LEU CB . 52982 1 70 . 1 . 1 17 17 LEU N N 15 121.385 0.3 . 1 . . . . . 59 LEU N . 52982 1 71 . 1 . 1 18 18 GLY H H 1 8.218 0.020 . 1 . . . . . 60 GLY H . 52982 1 72 . 1 . 1 18 18 GLY C C 13 170.530 0.3 . 1 . . . . . 60 GLY C . 52982 1 73 . 1 . 1 18 18 GLY CA C 13 41.947 0.3 . 1 . . . . . 60 GLY CA . 52982 1 74 . 1 . 1 18 18 GLY N N 15 109.144 0.3 . 1 . . . . . 60 GLY N . 52982 1 75 . 1 . 1 19 19 HIS H H 1 7.931 0.020 . 1 . . . . . 61 HIS H . 52982 1 76 . 1 . 1 19 19 HIS C C 13 169.609 0.3 . 1 . . . . . 61 HIS C . 52982 1 77 . 1 . 1 19 19 HIS CA C 13 50.664 0.3 . 1 . . . . . 61 HIS CA . 52982 1 78 . 1 . 1 19 19 HIS CB C 13 26.411 0.3 . 1 . . . . . 61 HIS CB . 52982 1 79 . 1 . 1 19 19 HIS N N 15 119.031 0.3 . 1 . . . . . 61 HIS N . 52982 1 80 . 1 . 1 23 23 GLU H H 1 8.274 0.020 . 1 . . . . . 65 GLU H . 52982 1 81 . 1 . 1 23 23 GLU C C 13 171.795 0.3 . 1 . . . . . 65 GLU C . 52982 1 82 . 1 . 1 23 23 GLU CA C 13 51.212 0.3 . 1 . . . . . 65 GLU CA . 52982 1 83 . 1 . 1 23 23 GLU CB C 13 26.578 0.3 . 1 . . . . . 65 GLU CB . 52982 1 84 . 1 . 1 23 23 GLU N N 15 122.162 0.3 . 1 . . . . . 65 GLU N . 52982 1 85 . 1 . 1 25 25 GLY H H 1 8.174 0.020 . 1 . . . . . 67 GLY H . 52982 1 86 . 1 . 1 25 25 GLY C C 13 172.522 0.3 . 1 . . . . . 67 GLY C . 52982 1 87 . 1 . 1 25 25 GLY CA C 13 41.464 0.3 . 1 . . . . . 67 GLY CA . 52982 1 88 . 1 . 1 25 25 GLY N N 15 109.226 0.3 . 1 . . . . . 67 GLY N . 52982 1 89 . 1 . 1 27 27 ASP H H 1 8.283 0.020 . 1 . . . . . 69 ASP H . 52982 1 90 . 1 . 1 27 27 ASP C C 13 173.183 0.3 . 1 . . . . . 69 ASP C . 52982 1 91 . 1 . 1 27 27 ASP CA C 13 51.397 0.3 . 1 . . . . . 69 ASP CA . 52982 1 92 . 1 . 1 27 27 ASP CB C 13 37.937 0.3 . 1 . . . . . 69 ASP CB . 52982 1 93 . 1 . 1 27 27 ASP N N 15 119.867 0.3 . 1 . . . . . 69 ASP N . 52982 1 94 . 1 . 1 28 28 ARG H H 1 8.011 0.020 . 1 . . . . . 70 ARG H . 52982 1 95 . 1 . 1 28 28 ARG C C 13 173.291 0.3 . 1 . . . . . 70 ARG C . 52982 1 96 . 1 . 1 28 28 ARG CA C 13 52.950 0.3 . 1 . . . . . 70 ARG CA . 52982 1 97 . 1 . 1 28 28 ARG CB C 13 27.803 0.3 . 1 . . . . . 70 ARG CB . 52982 1 98 . 1 . 1 28 28 ARG N N 15 121.332 0.3 . 1 . . . . . 70 ARG N . 52982 1 99 . 1 . 1 29 29 VAL H H 1 8.074 0.020 . 1 . . . . . 71 VAL H . 52982 1 100 . 1 . 1 29 29 VAL C C 13 173.241 0.3 . 1 . . . . . 71 VAL C . 52982 1 101 . 1 . 1 29 29 VAL CA C 13 59.599 0.3 . 1 . . . . . 71 VAL CA . 52982 1 102 . 1 . 1 29 29 VAL CB C 13 29.585 0.3 . 1 . . . . . 71 VAL CB . 52982 1 103 . 1 . 1 29 29 VAL N N 15 122.313 0.3 . 1 . . . . . 71 VAL N . 52982 1 104 . 1 . 1 30 30 ALA H H 1 8.242 0.020 . 1 . . . . . 72 ALA H . 52982 1 105 . 1 . 1 30 30 ALA C C 13 174.657 0.3 . 1 . . . . . 72 ALA C . 52982 1 106 . 1 . 1 30 30 ALA CA C 13 49.715 0.3 . 1 . . . . . 72 ALA CA . 52982 1 107 . 1 . 1 30 30 ALA CB C 13 16.053 0.3 . 1 . . . . . 72 ALA CB . 52982 1 108 . 1 . 1 30 30 ALA N N 15 127.549 0.3 . 1 . . . . . 72 ALA N . 52982 1 109 . 1 . 1 31 31 ASP H H 1 8.089 0.020 . 1 . . . . . 73 ASP H . 52982 1 110 . 1 . 1 31 31 ASP C C 13 173.118 0.3 . 1 . . . . . 73 ASP C . 52982 1 111 . 1 . 1 31 31 ASP CA C 13 51.246 0.3 . 1 . . . . . 73 ASP CA . 52982 1 112 . 1 . 1 31 31 ASP CB C 13 38.104 0.3 . 1 . . . . . 73 ASP CB . 52982 1 113 . 1 . 1 31 31 ASP N N 15 119.738 0.3 . 1 . . . . . 73 ASP N . 52982 1 114 . 1 . 1 32 32 ALA H H 1 8.034 0.020 . 1 . . . . . 74 ALA H . 52982 1 115 . 1 . 1 32 32 ALA C C 13 174.988 0.3 . 1 . . . . . 74 ALA C . 52982 1 116 . 1 . 1 32 32 ALA CA C 13 49.637 0.3 . 1 . . . . . 74 ALA CA . 52982 1 117 . 1 . 1 32 32 ALA CB C 13 15.998 0.3 . 1 . . . . . 74 ALA CB . 52982 1 118 . 1 . 1 32 32 ALA N N 15 124.430 0.3 . 1 . . . . . 74 ALA N . 52982 1 119 . 1 . 1 33 33 LYS H H 1 8.195 0.020 . 1 . . . . . 75 LYS H . 52982 1 120 . 1 . 1 33 33 LYS C C 13 174.442 0.3 . 1 . . . . . 75 LYS C . 52982 1 121 . 1 . 1 33 33 LYS CA C 13 53.640 0.3 . 1 . . . . . 75 LYS CA . 52982 1 122 . 1 . 1 33 33 LYS CB C 13 30.030 0.3 . 1 . . . . . 75 LYS CB . 52982 1 123 . 1 . 1 33 33 LYS N N 15 120.555 0.3 . 1 . . . . . 75 LYS N . 52982 1 124 . 1 . 1 34 34 GLY H H 1 8.202 0.020 . 1 . . . . . 76 GLY H . 52982 1 125 . 1 . 1 34 34 GLY C C 13 171.047 0.3 . 1 . . . . . 76 GLY C . 52982 1 126 . 1 . 1 34 34 GLY CA C 13 42.268 0.3 . 1 . . . . . 76 GLY CA . 52982 1 127 . 1 . 1 34 34 GLY N N 15 109.670 0.3 . 1 . . . . . 76 GLY N . 52982 1 128 . 1 . 1 35 35 ASP H H 1 8.099 0.020 . 1 . . . . . 77 ASP H . 52982 1 129 . 1 . 1 35 35 ASP C C 13 173.291 0.3 . 1 . . . . . 77 ASP C . 52982 1 130 . 1 . 1 35 35 ASP CA C 13 51.332 0.3 . 1 . . . . . 77 ASP CA . 52982 1 131 . 1 . 1 35 35 ASP CB C 13 38.160 0.3 . 1 . . . . . 77 ASP CB . 52982 1 132 . 1 . 1 35 35 ASP N N 15 120.422 0.3 . 1 . . . . . 77 ASP N . 52982 1 133 . 1 . 1 36 36 ALA H H 1 8.091 0.020 . 1 . . . . . 78 ALA H . 52982 1 134 . 1 . 1 36 36 ALA C C 13 175.010 0.3 . 1 . . . . . 78 ALA C . 52982 1 135 . 1 . 1 36 36 ALA CA C 13 49.742 0.3 . 1 . . . . . 78 ALA CA . 52982 1 136 . 1 . 1 36 36 ALA CB C 13 16.165 0.3 . 1 . . . . . 78 ALA CB . 52982 1 137 . 1 . 1 36 36 ALA N N 15 123.702 0.3 . 1 . . . . . 78 ALA N . 52982 1 138 . 1 . 1 37 37 GLU H H 1 8.212 0.020 . 1 . . . . . 79 GLU H . 52982 1 139 . 1 . 1 37 37 GLU C C 13 173.672 0.3 . 1 . . . . . 79 GLU C . 52982 1 140 . 1 . 1 37 37 GLU CA C 13 53.748 0.3 . 1 . . . . . 79 GLU CA . 52982 1 141 . 1 . 1 37 37 GLU CB C 13 27.135 0.3 . 1 . . . . . 79 GLU CB . 52982 1 142 . 1 . 1 37 37 GLU N N 15 119.741 0.3 . 1 . . . . . 79 GLU N . 52982 1 143 . 1 . 1 38 38 SER H H 1 8.110 0.020 . 1 . . . . . 80 SER H . 52982 1 144 . 1 . 1 38 38 SER C C 13 171.623 0.3 . 1 . . . . . 80 SER C . 52982 1 145 . 1 . 1 38 38 SER CA C 13 55.367 0.3 . 1 . . . . . 80 SER CA . 52982 1 146 . 1 . 1 38 38 SER CB C 13 61.046 0.3 . 1 . . . . . 80 SER CB . 52982 1 147 . 1 . 1 38 38 SER N N 15 116.372 0.3 . 1 . . . . . 80 SER N . 52982 1 148 . 1 . 1 39 39 GLU H H 1 8.349 0.020 . 1 . . . . . 81 GLU H . 52982 1 149 . 1 . 1 39 39 GLU C C 13 173.543 0.3 . 1 . . . . . 81 GLU C . 52982 1 150 . 1 . 1 39 39 GLU CA C 13 53.489 0.3 . 1 . . . . . 81 GLU CA . 52982 1 151 . 1 . 1 39 39 GLU CB C 13 27.302 0.3 . 1 . . . . . 81 GLU CB . 52982 1 152 . 1 . 1 39 39 GLU N N 15 122.953 0.3 . 1 . . . . . 81 GLU N . 52982 1 153 . 1 . 1 40 40 GLU H H 1 8.229 0.020 . 1 . . . . . 82 GLU H . 52982 1 154 . 1 . 1 40 40 GLU C C 13 173.242 0.3 . 1 . . . . . 82 GLU C . 52982 1 155 . 1 . 1 40 40 GLU CA C 13 53.489 0.3 . 1 . . . . . 82 GLU CA . 52982 1 156 . 1 . 1 40 40 GLU CB C 13 27.413 0.3 . 1 . . . . . 82 GLU CB . 52982 1 157 . 1 . 1 40 40 GLU N N 15 121.325 0.3 . 1 . . . . . 82 GLU N . 52982 1 158 . 1 . 1 41 41 ASP H H 1 8.282 0.020 . 1 . . . . . 83 ASP H . 52982 1 159 . 1 . 1 41 41 ASP C C 13 173.573 0.3 . 1 . . . . . 83 ASP C . 52982 1 160 . 1 . 1 41 41 ASP CA C 13 51.376 0.3 . 1 . . . . . 83 ASP CA . 52982 1 161 . 1 . 1 41 41 ASP CB C 13 37.993 0.3 . 1 . . . . . 83 ASP CB . 52982 1 162 . 1 . 1 41 41 ASP N N 15 121.481 0.3 . 1 . . . . . 83 ASP N . 52982 1 163 . 1 . 1 42 42 GLU H H 1 8.213 0.020 . 1 . . . . . 84 GLU H . 52982 1 164 . 1 . 1 42 42 GLU C C 13 173.241 0.3 . 1 . . . . . 84 GLU C . 52982 1 165 . 1 . 1 42 42 GLU CA C 13 53.195 0.3 . 1 . . . . . 84 GLU CA . 52982 1 166 . 1 . 1 42 42 GLU CB C 13 27.413 0.3 . 1 . . . . . 84 GLU CB . 52982 1 167 . 1 . 1 42 42 GLU N N 15 121.646 0.3 . 1 . . . . . 84 GLU N . 52982 1 168 . 1 . 1 43 43 ASP H H 1 8.247 0.020 . 1 . . . . . 85 ASP H . 52982 1 169 . 1 . 1 43 43 ASP C C 13 173.305 0.3 . 1 . . . . . 85 ASP C . 52982 1 170 . 1 . 1 43 43 ASP CA C 13 51.488 0.3 . 1 . . . . . 85 ASP CA . 52982 1 171 . 1 . 1 43 43 ASP CB C 13 38.114 0.3 . 1 . . . . . 85 ASP CB . 52982 1 172 . 1 . 1 43 43 ASP N N 15 121.611 0.3 . 1 . . . . . 85 ASP N . 52982 1 173 . 1 . 1 44 44 LEU H H 1 7.936 0.020 . 1 . . . . . 86 LEU H . 52982 1 174 . 1 . 1 44 44 LEU C C 13 174.679 0.3 . 1 . . . . . 86 LEU C . 52982 1 175 . 1 . 1 44 44 LEU CA C 13 52.238 0.3 . 1 . . . . . 86 LEU CA . 52982 1 176 . 1 . 1 44 44 LEU CB C 13 39.441 0.3 . 1 . . . . . 86 LEU CB . 52982 1 177 . 1 . 1 44 44 LEU N N 15 122.567 0.3 . 1 . . . . . 86 LEU N . 52982 1 178 . 1 . 1 45 45 GLU H H 1 8.193 0.020 . 1 . . . . . 87 GLU H . 52982 1 179 . 1 . 1 45 45 GLU C C 13 173.413 0.3 . 1 . . . . . 87 GLU C . 52982 1 180 . 1 . 1 45 45 GLU CA C 13 53.709 0.3 . 1 . . . . . 87 GLU CA . 52982 1 181 . 1 . 1 45 45 GLU CB C 13 26.967 0.3 . 1 . . . . . 87 GLU CB . 52982 1 182 . 1 . 1 45 45 GLU N N 15 120.993 0.3 . 1 . . . . . 87 GLU N . 52982 1 183 . 1 . 1 46 46 VAL H H 1 7.819 0.020 . 1 . . . . . 88 VAL H . 52982 1 184 . 1 . 1 46 46 VAL C C 13 171.278 0.3 . 1 . . . . . 88 VAL C . 52982 1 185 . 1 . 1 46 46 VAL CA C 13 56.768 0.3 . 1 . . . . . 88 VAL CA . 52982 1 186 . 1 . 1 46 46 VAL CB C 13 29.529 0.3 . 1 . . . . . 88 VAL CB . 52982 1 187 . 1 . 1 46 46 VAL N N 15 122.368 0.3 . 1 . . . . . 88 VAL N . 52982 1 188 . 1 . 1 48 48 VAL H H 1 8.097 0.020 . 1 . . . . . 90 VAL H . 52982 1 189 . 1 . 1 48 48 VAL C C 13 171.910 0.3 . 1 . . . . . 90 VAL C . 52982 1 190 . 1 . 1 48 48 VAL CA C 13 57.458 0.3 . 1 . . . . . 90 VAL CA . 52982 1 191 . 1 . 1 48 48 VAL CB C 13 29.529 0.3 . 1 . . . . . 90 VAL CB . 52982 1 192 . 1 . 1 48 48 VAL N N 15 121.497 0.3 . 1 . . . . . 90 VAL N . 52982 1 193 . 1 . 1 50 50 SER H H 1 8.172 0.020 . 1 . . . . . 92 SER H . 52982 1 194 . 1 . 1 50 50 SER C C 13 172.090 0.3 . 1 . . . . . 92 SER C . 52982 1 195 . 1 . 1 50 50 SER CA C 13 55.727 0.3 . 1 . . . . . 92 SER CA . 52982 1 196 . 1 . 1 50 50 SER CB C 13 60.713 0.3 . 1 . . . . . 92 SER CB . 52982 1 197 . 1 . 1 50 50 SER N N 15 115.143 0.3 . 1 . . . . . 92 SER N . 52982 1 198 . 1 . 1 51 51 ARG H H 1 8.079 0.020 . 1 . . . . . 93 ARG H . 52982 1 199 . 1 . 1 51 51 ARG C C 13 173.219 0.3 . 1 . . . . . 93 ARG C . 52982 1 200 . 1 . 1 51 51 ARG CA C 13 53.588 0.3 . 1 . . . . . 93 ARG CA . 52982 1 201 . 1 . 1 51 51 ARG CB C 13 27.413 0.3 . 1 . . . . . 93 ARG CB . 52982 1 202 . 1 . 1 51 51 ARG N N 15 122.243 0.3 . 1 . . . . . 93 ARG N . 52982 1 203 . 1 . 1 52 52 PHE H H 1 7.949 0.020 . 1 . . . . . 94 PHE H . 52982 1 204 . 1 . 1 52 52 PHE C C 13 172.522 0.3 . 1 . . . . . 94 PHE C . 52982 1 205 . 1 . 1 52 52 PHE CA C 13 54.643 0.3 . 1 . . . . . 94 PHE CA . 52982 1 206 . 1 . 1 52 52 PHE CB C 13 36.434 0.3 . 1 . . . . . 94 PHE CB . 52982 1 207 . 1 . 1 52 52 PHE N N 15 119.877 0.3 . 1 . . . . . 94 PHE N . 52982 1 208 . 1 . 1 53 53 ASN H H 1 8.053 0.020 . 1 . . . . . 95 ASN H . 52982 1 209 . 1 . 1 53 53 ASN C C 13 171.874 0.3 . 1 . . . . . 95 ASN C . 52982 1 210 . 1 . 1 53 53 ASN CA C 13 50.168 0.3 . 1 . . . . . 95 ASN CA . 52982 1 211 . 1 . 1 53 53 ASN CB C 13 35.843 0.3 . 1 . . . . . 95 ASN CB . 52982 1 212 . 1 . 1 53 53 ASN N N 15 120.073 0.3 . 1 . . . . . 95 ASN N . 52982 1 213 . 1 . 1 54 54 ARG H H 1 8.045 0.020 . 1 . . . . . 96 ARG H . 52982 1 214 . 1 . 1 54 54 ARG C C 13 173.212 0.3 . 1 . . . . . 96 ARG C . 52982 1 215 . 1 . 1 54 54 ARG CA C 13 53.166 0.3 . 1 . . . . . 96 ARG CA . 52982 1 216 . 1 . 1 54 54 ARG CB C 13 27.691 0.3 . 1 . . . . . 96 ARG CB . 52982 1 217 . 1 . 1 54 54 ARG N N 15 121.450 0.3 . 1 . . . . . 96 ARG N . 52982 1 218 . 1 . 1 55 55 ARG H H 1 8.204 0.020 . 1 . . . . . 97 ARG H . 52982 1 219 . 1 . 1 55 55 ARG C C 13 173.327 0.3 . 1 . . . . . 97 ARG C . 52982 1 220 . 1 . 1 55 55 ARG CA C 13 53.251 0.3 . 1 . . . . . 97 ARG CA . 52982 1 221 . 1 . 1 55 55 ARG CB C 13 27.622 0.3 . 1 . . . . . 97 ARG CB . 52982 1 222 . 1 . 1 55 55 ARG N N 15 122.516 0.3 . 1 . . . . . 97 ARG N . 52982 1 223 . 1 . 1 56 56 VAL H H 1 8.036 0.020 . 1 . . . . . 98 VAL H . 52982 1 224 . 1 . 1 56 56 VAL C C 13 173.190 0.3 . 1 . . . . . 98 VAL C . 52982 1 225 . 1 . 1 56 56 VAL CA C 13 59.261 0.3 . 1 . . . . . 98 VAL CA . 52982 1 226 . 1 . 1 56 56 VAL CB C 13 29.919 0.3 . 1 . . . . . 98 VAL CB . 52982 1 227 . 1 . 1 56 56 VAL N N 15 121.677 0.3 . 1 . . . . . 98 VAL N . 52982 1 228 . 1 . 1 57 57 SER H H 1 8.238 0.020 . 1 . . . . . 99 SER H . 52982 1 229 . 1 . 1 57 57 SER C C 13 171.429 0.3 . 1 . . . . . 99 SER C . 52982 1 230 . 1 . 1 57 57 SER CA C 13 55.150 0.3 . 1 . . . . . 99 SER CA . 52982 1 231 . 1 . 1 57 57 SER CB C 13 60.811 0.3 . 1 . . . . . 99 SER CB . 52982 1 232 . 1 . 1 57 57 SER N N 15 119.911 0.3 . 1 . . . . . 99 SER N . 52982 1 233 . 1 . 1 58 58 VAL H H 1 8.105 0.020 . 1 . . . . . 100 VAL H . 52982 1 234 . 1 . 1 58 58 VAL C C 13 173.054 0.3 . 1 . . . . . 100 VAL C . 52982 1 235 . 1 . 1 58 58 VAL CA C 13 59.428 0.3 . 1 . . . . . 100 VAL CA . 52982 1 236 . 1 . 1 58 58 VAL CB C 13 29.807 0.3 . 1 . . . . . 100 VAL CB . 52982 1 237 . 1 . 1 58 58 VAL N N 15 121.888 0.3 . 1 . . . . . 100 VAL N . 52982 1 238 . 1 . 1 59 59 CYS H H 1 8.265 0.020 . 1 . . . . . 101 CYS H . 52982 1 239 . 1 . 1 59 59 CYS C C 13 171.047 0.3 . 1 . . . . . 101 CYS C . 52982 1 240 . 1 . 1 59 59 CYS CA C 13 55.452 0.3 . 1 . . . . . 101 CYS CA . 52982 1 241 . 1 . 1 59 59 CYS CB C 13 25.074 0.3 . 1 . . . . . 101 CYS CB . 52982 1 242 . 1 . 1 59 59 CYS N N 15 123.247 0.3 . 1 . . . . . 101 CYS N . 52982 1 243 . 1 . 1 60 60 ALA H H 1 8.311 0.020 . 1 . . . . . 102 ALA H . 52982 1 244 . 1 . 1 60 60 ALA C C 13 173.643 0.3 . 1 . . . . . 102 ALA C . 52982 1 245 . 1 . 1 60 60 ALA CA C 13 49.520 0.3 . 1 . . . . . 102 ALA CA . 52982 1 246 . 1 . 1 60 60 ALA CB C 13 16.220 0.3 . 1 . . . . . 102 ALA CB . 52982 1 247 . 1 . 1 60 60 ALA N N 15 127.648 0.3 . 1 . . . . . 102 ALA N . 52982 1 248 . 1 . 1 61 61 GLU H H 1 7.804 0.020 . 1 . . . . . 103 GLU H . 52982 1 249 . 1 . 1 61 61 GLU C C 13 171.213 0.3 . 1 . . . . . 103 GLU C . 52982 1 250 . 1 . 1 61 61 GLU CA C 13 55.023 0.3 . 1 . . . . . 103 GLU CA . 52982 1 251 . 1 . 1 61 61 GLU CB C 13 28.193 0.3 . 1 . . . . . 103 GLU CB . 52982 1 252 . 1 . 1 61 61 GLU N N 15 125.534 0.3 . 1 . . . . . 103 GLU N . 52982 1 stop_ save_