data_52030 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52030 _Entry.Title ; Ded1p C-terminal IDR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-07-13 _Entry.Accession_date 2023-07-13 _Entry.Last_release_date 2023-07-13 _Entry.Original_release_date 2023-07-13 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone assignment' _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 Julian Hubner . . . . 52030 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52030 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 133 52030 '15N chemical shifts' 67 52030 '1H chemical shifts' 67 52030 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 . . 2023-07-21 . original BMRB . 52030 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51649 'Ded1p RecA2 domain' 52030 BMRB 51650 'Ded1p N-term IDR' 52030 BMRB 52031 'Ded1p C-terminal IDR R540K, R544K, F548G, R545K, R550K, R554K, Y556G, R557K, W567G, R571K, R573K, F577G, R578K, W583G, W592G' 52030 BMRB 52032 'Ded1p C-terminal IDR R540G, R544G, R545G, R550G, R554G, R557G, R571G, R573G, R578G' 52030 BMRB 52033 'Ded1p C-terminal IDR R540K, R544K, R545K, R550K, R554K, R557K, R571K, R573K, R578K' 52030 BMRB 52034 'Ded1p Reca1 domain' 52030 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52030 _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 ; Ded1p C-terminal IDR ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'to be published' _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 Julian Hubner . . . . 52030 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52030 _Assembly.ID 1 _Assembly.Name 'Ded1p C-terminal IDR' _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 'Ded1p C-terminal IDR' 1 $entity_1 . . yes native no no . . . 52030 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52030 _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 ; MMSAPGSRSNSRRGGFGRNN NRDYRKAGGASAGGWGSSRS RDNSFRGGSGWGSDSKSSGW GNSGGSNNSSWW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 533 MET . 52030 1 2 534 MET . 52030 1 3 535 SER . 52030 1 4 536 ALA . 52030 1 5 537 PRO . 52030 1 6 538 GLY . 52030 1 7 539 SER . 52030 1 8 540 ARG . 52030 1 9 541 SER . 52030 1 10 542 ASN . 52030 1 11 543 SER . 52030 1 12 544 ARG . 52030 1 13 545 ARG . 52030 1 14 546 GLY . 52030 1 15 547 GLY . 52030 1 16 548 PHE . 52030 1 17 549 GLY . 52030 1 18 550 ARG . 52030 1 19 551 ASN . 52030 1 20 552 ASN . 52030 1 21 553 ASN . 52030 1 22 554 ARG . 52030 1 23 555 ASP . 52030 1 24 556 TYR . 52030 1 25 557 ARG . 52030 1 26 558 LYS . 52030 1 27 559 ALA . 52030 1 28 560 GLY . 52030 1 29 561 GLY . 52030 1 30 562 ALA . 52030 1 31 563 SER . 52030 1 32 564 ALA . 52030 1 33 565 GLY . 52030 1 34 566 GLY . 52030 1 35 567 TRP . 52030 1 36 568 GLY . 52030 1 37 569 SER . 52030 1 38 570 SER . 52030 1 39 571 ARG . 52030 1 40 572 SER . 52030 1 41 573 ARG . 52030 1 42 574 ASP . 52030 1 43 575 ASN . 52030 1 44 576 SER . 52030 1 45 577 PHE . 52030 1 46 578 ARG . 52030 1 47 579 GLY . 52030 1 48 580 GLY . 52030 1 49 581 SER . 52030 1 50 582 GLY . 52030 1 51 583 TRP . 52030 1 52 584 GLY . 52030 1 53 585 SER . 52030 1 54 586 ASP . 52030 1 55 587 SER . 52030 1 56 588 LYS . 52030 1 57 589 SER . 52030 1 58 590 SER . 52030 1 59 591 GLY . 52030 1 60 592 TRP . 52030 1 61 593 GLY . 52030 1 62 594 ASN . 52030 1 63 595 SER . 52030 1 64 596 GLY . 52030 1 65 597 GLY . 52030 1 66 598 SER . 52030 1 67 599 ASN . 52030 1 68 600 ASN . 52030 1 69 601 SER . 52030 1 70 602 SER . 52030 1 71 603 TRP . 52030 1 72 604 TRP . 52030 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 52030 1 . MET 2 2 52030 1 . SER 3 3 52030 1 . ALA 4 4 52030 1 . PRO 5 5 52030 1 . GLY 6 6 52030 1 . SER 7 7 52030 1 . ARG 8 8 52030 1 . SER 9 9 52030 1 . ASN 10 10 52030 1 . SER 11 11 52030 1 . ARG 12 12 52030 1 . ARG 13 13 52030 1 . GLY 14 14 52030 1 . GLY 15 15 52030 1 . PHE 16 16 52030 1 . GLY 17 17 52030 1 . ARG 18 18 52030 1 . ASN 19 19 52030 1 . ASN 20 20 52030 1 . ASN 21 21 52030 1 . ARG 22 22 52030 1 . ASP 23 23 52030 1 . TYR 24 24 52030 1 . ARG 25 25 52030 1 . LYS 26 26 52030 1 . ALA 27 27 52030 1 . GLY 28 28 52030 1 . GLY 29 29 52030 1 . ALA 30 30 52030 1 . SER 31 31 52030 1 . ALA 32 32 52030 1 . GLY 33 33 52030 1 . GLY 34 34 52030 1 . TRP 35 35 52030 1 . GLY 36 36 52030 1 . SER 37 37 52030 1 . SER 38 38 52030 1 . ARG 39 39 52030 1 . SER 40 40 52030 1 . ARG 41 41 52030 1 . ASP 42 42 52030 1 . ASN 43 43 52030 1 . SER 44 44 52030 1 . PHE 45 45 52030 1 . ARG 46 46 52030 1 . GLY 47 47 52030 1 . GLY 48 48 52030 1 . SER 49 49 52030 1 . GLY 50 50 52030 1 . TRP 51 51 52030 1 . GLY 52 52 52030 1 . SER 53 53 52030 1 . ASP 54 54 52030 1 . SER 55 55 52030 1 . LYS 56 56 52030 1 . SER 57 57 52030 1 . SER 58 58 52030 1 . GLY 59 59 52030 1 . TRP 60 60 52030 1 . GLY 61 61 52030 1 . ASN 62 62 52030 1 . SER 63 63 52030 1 . GLY 64 64 52030 1 . GLY 65 65 52030 1 . SER 66 66 52030 1 . ASN 67 67 52030 1 . ASN 68 68 52030 1 . SER 69 69 52030 1 . SER 70 70 52030 1 . TRP 71 71 52030 1 . TRP 72 72 52030 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 52030 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 4932 organism . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . 52030 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 52030 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET-GB1 . . . 52030 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52030 _Sample.ID 1 _Sample.Name 'Ded1p C-terminal IDR' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Ded1p C-terminal IDR' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.1 . . mM . . . . 52030 1 2 'sodium chloride' 'natural abundance' . . . . . . 125 . . mM . . . . 52030 1 3 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 52030 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 52030 1 5 'sodium azide' 'natural abundance' . . . . . . 0.03 . . % . . . . 52030 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 52030 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Ded1p C-terminal IDR' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.125 . M 52030 1 pH 7.3 . pH 52030 1 pressure 1 . atm 52030 1 temperature 277 . K 52030 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52030 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52030 1 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 52030 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE NEO 500 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 52030 _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 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52030 1 2 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52030 1 3 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52030 1 4 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52030 1 5 '3D HN(CO)CACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52030 1 6 '3D C(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52030 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 52030 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Ded1p C-terminal IDR' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.698 internal indirect . . . . . . 52030 1 H 1 water protons . . . . ppm 4.698 internal direct 1 . . . . . 52030 1 N 15 water protons . . . . ppm 4.698 internal indirect . . . . . . 52030 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 52030 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chemical_shifts _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 '3D HNCO' . . . 52030 1 2 '3D HNCACB' . . . 52030 1 3 '3D HN(CA)CO' . . . 52030 1 4 '2D 1H-15N HSQC' . . . 52030 1 5 '3D HN(CO)CACB' . . . 52030 1 6 '3D C(CO)NH' . . . 52030 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 . . 52030 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 8.276 0.02 . 1 . . . . . 533 MET H . 52030 1 2 . 1 . 1 1 1 MET C C 13 176.414 0.3 . 1 . . . . . 533 MET C . 52030 1 3 . 1 . 1 1 1 MET CA C 13 50.398 0.3 . 1 . . . . . 533 MET CA . 52030 1 4 . 1 . 1 1 1 MET N N 15 119.881 0.3 . 1 . . . . . 533 MET N . 52030 1 5 . 1 . 1 2 2 MET H H 1 8.334 0.02 . 1 . . . . . 534 MET H . 52030 1 6 . 1 . 1 2 2 MET C C 13 176.054 0.3 . 1 . . . . . 534 MET C . 52030 1 7 . 1 . 1 2 2 MET CA C 13 50.276 0.3 . 1 . . . . . 534 MET CA . 52030 1 8 . 1 . 1 2 2 MET N N 15 121.99 0.3 . 1 . . . . . 534 MET N . 52030 1 9 . 1 . 1 3 3 SER H H 1 8.074 0.02 . 1 . . . . . 535 SER H . 52030 1 10 . 1 . 1 3 3 SER C C 13 173.461 0.3 . 1 . . . . . 535 SER C . 52030 1 11 . 1 . 1 3 3 SER CA C 13 52.934 0.3 . 1 . . . . . 535 SER CA . 52030 1 12 . 1 . 1 3 3 SER N N 15 117.25 0.3 . 1 . . . . . 535 SER N . 52030 1 13 . 1 . 1 4 4 ALA H H 1 8.173 0.02 . 1 . . . . . 536 ALA H . 52030 1 14 . 1 . 1 4 4 ALA C C 13 175.539 0.3 . 1 . . . . . 536 ALA C . 52030 1 15 . 1 . 1 4 4 ALA CA C 13 45.385 0.3 . 1 . . . . . 536 ALA CA . 52030 1 16 . 1 . 1 4 4 ALA N N 15 126.775 0.3 . 1 . . . . . 536 ALA N . 52030 1 17 . 1 . 1 6 6 GLY H H 1 8.349 0.02 . 1 . . . . . 538 GLY H . 52030 1 18 . 1 . 1 6 6 GLY C C 13 174.265 0.3 . 1 . . . . . 538 GLY C . 52030 1 19 . 1 . 1 6 6 GLY CA C 13 40.039 0.3 . 1 . . . . . 538 GLY CA . 52030 1 20 . 1 . 1 6 6 GLY N N 15 109.412 0.3 . 1 . . . . . 538 GLY N . 52030 1 21 . 1 . 1 7 7 SER H H 1 7.915 0.02 . 1 . . . . . 539 SER H . 52030 1 22 . 1 . 1 7 7 SER C C 13 174.737 0.3 . 1 . . . . . 539 SER C . 52030 1 23 . 1 . 1 7 7 SER CA C 13 53.394 0.3 . 1 . . . . . 539 SER CA . 52030 1 24 . 1 . 1 7 7 SER N N 15 115.277 0.3 . 1 . . . . . 539 SER N . 52030 1 25 . 1 . 1 8 8 ARG H H 1 8.232 0.02 . 1 . . . . . 540 ARG H . 52030 1 26 . 1 . 1 8 8 ARG C C 13 176.497 0.3 . 1 . . . . . 540 ARG C . 52030 1 27 . 1 . 1 8 8 ARG CA C 13 51.132 0.3 . 1 . . . . . 540 ARG CA . 52030 1 28 . 1 . 1 8 8 ARG N N 15 122.603 0.3 . 1 . . . . . 540 ARG N . 52030 1 29 . 1 . 1 9 9 SER H H 1 8.098 0.02 . 1 . . . . . 541 SER H . 52030 1 30 . 1 . 1 9 9 SER C C 13 176.491 0.3 . 1 . . . . . 541 SER C . 52030 1 31 . 1 . 1 9 9 SER CA C 13 53.394 0.3 . 1 . . . . . 541 SER CA . 52030 1 32 . 1 . 1 9 9 SER N N 15 116.29 0.3 . 1 . . . . . 541 SER N . 52030 1 33 . 1 . 1 11 11 SER H H 1 8.002 0.02 . 1 . . . . . 543 SER H . 52030 1 34 . 1 . 1 11 11 SER C C 13 176.303 0.3 . 1 . . . . . 543 SER C . 52030 1 35 . 1 . 1 11 11 SER CA C 13 53.455 0.3 . 1 . . . . . 543 SER CA . 52030 1 36 . 1 . 1 11 11 SER N N 15 115.893 0.3 . 1 . . . . . 543 SER N . 52030 1 37 . 1 . 1 12 12 ARG H H 1 8.088 0.02 . 1 . . . . . 544 ARG H . 52030 1 38 . 1 . 1 12 12 ARG C C 13 175.96 0.3 . 1 . . . . . 544 ARG C . 52030 1 39 . 1 . 1 12 12 ARG CA C 13 51.132 0.3 . 1 . . . . . 544 ARG CA . 52030 1 40 . 1 . 1 12 12 ARG N N 15 122.513 0.3 . 1 . . . . . 544 ARG N . 52030 1 41 . 1 . 1 13 13 ARG H H 1 8.103 0.02 . 1 . . . . . 545 ARG H . 52030 1 42 . 1 . 1 13 13 ARG C C 13 176.691 0.3 . 1 . . . . . 545 ARG C . 52030 1 43 . 1 . 1 13 13 ARG CA C 13 51.099 0.3 . 1 . . . . . 545 ARG CA . 52030 1 44 . 1 . 1 13 13 ARG N N 15 121.855 0.3 . 1 . . . . . 545 ARG N . 52030 1 45 . 1 . 1 14 14 GLY H H 1 8.163 0.02 . 1 . . . . . 546 GLY H . 52030 1 46 . 1 . 1 14 14 GLY C C 13 174.221 0.3 . 1 . . . . . 546 GLY C . 52030 1 47 . 1 . 1 14 14 GLY CA C 13 40.066 0.3 . 1 . . . . . 546 GLY CA . 52030 1 48 . 1 . 1 14 14 GLY N N 15 109.885 0.3 . 1 . . . . . 546 GLY N . 52030 1 49 . 1 . 1 15 15 GLY H H 1 7.936 0.02 . 1 . . . . . 547 GLY H . 52030 1 50 . 1 . 1 15 15 GLY C C 13 174.114 0.3 . 1 . . . . . 547 GLY C . 52030 1 51 . 1 . 1 15 15 GLY CA C 13 39.907 0.3 . 1 . . . . . 547 GLY CA . 52030 1 52 . 1 . 1 15 15 GLY N N 15 108.071 0.3 . 1 . . . . . 547 GLY N . 52030 1 53 . 1 . 1 16 16 PHE H H 1 7.978 0.02 . 1 . . . . . 548 PHE H . 52030 1 54 . 1 . 1 16 16 PHE C C 13 176.308 0.3 . 1 . . . . . 548 PHE C . 52030 1 55 . 1 . 1 16 16 PHE CA C 13 52.905 0.3 . 1 . . . . . 548 PHE CA . 52030 1 56 . 1 . 1 16 16 PHE N N 15 119.554 0.3 . 1 . . . . . 548 PHE N . 52030 1 57 . 1 . 1 17 17 GLY H H 1 8.196 0.02 . 1 . . . . . 549 GLY H . 52030 1 58 . 1 . 1 17 17 GLY C C 13 174.553 0.3 . 1 . . . . . 549 GLY C . 52030 1 59 . 1 . 1 17 17 GLY CA C 13 40.105 0.3 . 1 . . . . . 549 GLY CA . 52030 1 60 . 1 . 1 17 17 GLY N N 15 110.567 0.3 . 1 . . . . . 549 GLY N . 52030 1 61 . 1 . 1 18 18 ARG H H 1 7.936 0.02 . 1 . . . . . 550 ARG H . 52030 1 62 . 1 . 1 18 18 ARG C C 13 176.076 0.3 . 1 . . . . . 550 ARG C . 52030 1 63 . 1 . 1 18 18 ARG CA C 13 51.01 0.3 . 1 . . . . . 550 ARG CA . 52030 1 64 . 1 . 1 18 18 ARG N N 15 120.2 0.3 . 1 . . . . . 550 ARG N . 52030 1 65 . 1 . 1 19 19 ASN H H 1 8.286 0.02 . 1 . . . . . 551 ASN H . 52030 1 66 . 1 . 1 19 19 ASN C C 13 174.869 0.3 . 1 . . . . . 551 ASN C . 52030 1 67 . 1 . 1 19 19 ASN CA C 13 48.136 0.3 . 1 . . . . . 551 ASN CA . 52030 1 68 . 1 . 1 19 19 ASN N N 15 118.904 0.3 . 1 . . . . . 551 ASN N . 52030 1 69 . 1 . 1 20 20 ASN H H 1 8.136 0.02 . 1 . . . . . 552 ASN H . 52030 1 70 . 1 . 1 20 20 ASN C C 13 174.829 0.3 . 1 . . . . . 552 ASN C . 52030 1 71 . 1 . 1 20 20 ASN CA C 13 48.183 0.3 . 1 . . . . . 552 ASN CA . 52030 1 72 . 1 . 1 20 20 ASN N N 15 118.84 0.3 . 1 . . . . . 552 ASN N . 52030 1 73 . 1 . 1 21 21 ASN H H 1 8.135 0.02 . 1 . . . . . 553 ASN H . 52030 1 74 . 1 . 1 21 21 ASN C C 13 175.256 0.3 . 1 . . . . . 553 ASN C . 52030 1 75 . 1 . 1 21 21 ASN CA C 13 48.32 0.3 . 1 . . . . . 553 ASN CA . 52030 1 76 . 1 . 1 21 21 ASN N N 15 118.572 0.3 . 1 . . . . . 553 ASN N . 52030 1 77 . 1 . 1 22 22 ARG H H 1 8.013 0.02 . 1 . . . . . 554 ARG H . 52030 1 78 . 1 . 1 22 22 ARG C C 13 175.677 0.3 . 1 . . . . . 554 ARG C . 52030 1 79 . 1 . 1 22 22 ARG CA C 13 51.315 0.3 . 1 . . . . . 554 ARG CA . 52030 1 80 . 1 . 1 22 22 ARG N N 15 120.848 0.3 . 1 . . . . . 554 ARG N . 52030 1 81 . 1 . 1 23 23 ASP H H 1 8.007 0.02 . 1 . . . . . 555 ASP H . 52030 1 82 . 1 . 1 23 23 ASP C C 13 176.078 0.3 . 1 . . . . . 555 ASP C . 52030 1 83 . 1 . 1 23 23 ASP CA C 13 48.931 0.3 . 1 . . . . . 555 ASP CA . 52030 1 84 . 1 . 1 23 23 ASP N N 15 120.37 0.3 . 1 . . . . . 555 ASP N . 52030 1 85 . 1 . 1 24 24 TYR H H 1 7.866 0.02 . 1 . . . . . 556 TYR H . 52030 1 86 . 1 . 1 24 24 TYR C C 13 175.771 0.3 . 1 . . . . . 556 TYR C . 52030 1 87 . 1 . 1 24 24 TYR CA C 13 53.211 0.3 . 1 . . . . . 556 TYR CA . 52030 1 88 . 1 . 1 24 24 TYR N N 15 121.454 0.3 . 1 . . . . . 556 TYR N . 52030 1 89 . 1 . 1 25 25 ARG H H 1 7.807 0.02 . 1 . . . . . 557 ARG H . 52030 1 90 . 1 . 1 25 25 ARG C C 13 176.08 0.3 . 1 . . . . . 557 ARG C . 52030 1 91 . 1 . 1 25 25 ARG CA C 13 51.071 0.3 . 1 . . . . . 557 ARG CA . 52030 1 92 . 1 . 1 25 25 ARG N N 15 121.99 0.3 . 1 . . . . . 557 ARG N . 52030 1 93 . 1 . 1 26 26 LYS H H 1 7.865 0.02 . 1 . . . . . 558 LYS H . 52030 1 94 . 1 . 1 26 26 LYS C C 13 176.27 0.3 . 1 . . . . . 558 LYS C . 52030 1 95 . 1 . 1 26 26 LYS CA C 13 51.186 0.3 . 1 . . . . . 558 LYS CA . 52030 1 96 . 1 . 1 26 26 LYS N N 15 121.699 0.3 . 1 . . . . . 558 LYS N . 52030 1 97 . 1 . 1 27 27 ALA H H 1 8.067 0.02 . 1 . . . . . 559 ALA H . 52030 1 98 . 1 . 1 27 27 ALA C C 13 178.025 0.3 . 1 . . . . . 559 ALA C . 52030 1 99 . 1 . 1 27 27 ALA CA C 13 47.28 0.3 . 1 . . . . . 559 ALA CA . 52030 1 100 . 1 . 1 27 27 ALA N N 15 124.998 0.3 . 1 . . . . . 559 ALA N . 52030 1 101 . 1 . 1 28 28 GLY H H 1 8.12 0.02 . 1 . . . . . 560 GLY H . 52030 1 102 . 1 . 1 28 28 GLY C C 13 174.57 0.3 . 1 . . . . . 560 GLY C . 52030 1 103 . 1 . 1 28 28 GLY CA C 13 40.005 0.3 . 1 . . . . . 560 GLY CA . 52030 1 104 . 1 . 1 28 28 GLY N N 15 108.319 0.3 . 1 . . . . . 560 GLY N . 52030 1 105 . 1 . 1 29 29 GLY H H 1 7.974 0.02 . 1 . . . . . 561 GLY H . 52030 1 106 . 1 . 1 29 29 GLY C C 13 173.922 0.3 . 1 . . . . . 561 GLY C . 52030 1 107 . 1 . 1 29 29 GLY CA C 13 39.925 0.3 . 1 . . . . . 561 GLY CA . 52030 1 108 . 1 . 1 29 29 GLY N N 15 108.397 0.3 . 1 . . . . . 561 GLY N . 52030 1 109 . 1 . 1 30 30 ALA H H 1 8.059 0.02 . 1 . . . . . 562 ALA H . 52030 1 110 . 1 . 1 30 30 ALA C C 13 177.986 0.3 . 1 . . . . . 562 ALA C . 52030 1 111 . 1 . 1 30 30 ALA CA C 13 47.464 0.3 . 1 . . . . . 562 ALA CA . 52030 1 112 . 1 . 1 30 30 ALA N N 15 123.494 0.3 . 1 . . . . . 562 ALA N . 52030 1 113 . 1 . 1 31 31 SER H H 1 8.068 0.02 . 1 . . . . . 563 SER H . 52030 1 114 . 1 . 1 31 31 SER C C 13 178.031 0.3 . 1 . . . . . 563 SER C . 52030 1 115 . 1 . 1 31 31 SER CA C 13 53.149 0.3 . 1 . . . . . 563 SER CA . 52030 1 116 . 1 . 1 31 31 SER N N 15 114.6 0.3 . 1 . . . . . 563 SER N . 52030 1 117 . 1 . 1 32 32 ALA H H 1 8.06 0.02 . 1 . . . . . 564 ALA H . 52030 1 118 . 1 . 1 32 32 ALA C C 13 178.003 0.3 . 1 . . . . . 564 ALA C . 52030 1 119 . 1 . 1 32 32 ALA CA C 13 47.525 0.3 . 1 . . . . . 564 ALA CA . 52030 1 120 . 1 . 1 32 32 ALA N N 15 125.555 0.3 . 1 . . . . . 564 ALA N . 52030 1 121 . 1 . 1 33 33 GLY H H 1 8.015 0.02 . 1 . . . . . 565 GLY H . 52030 1 122 . 1 . 1 33 33 GLY C C 13 174.414 0.3 . 1 . . . . . 565 GLY C . 52030 1 123 . 1 . 1 33 33 GLY CA C 13 40.01 0.3 . 1 . . . . . 565 GLY CA . 52030 1 124 . 1 . 1 33 33 GLY N N 15 107.423 0.3 . 1 . . . . . 565 GLY N . 52030 1 125 . 1 . 1 34 34 GLY H H 1 7.838 0.02 . 1 . . . . . 566 GLY H . 52030 1 126 . 1 . 1 34 34 GLY C C 13 174.01 0.3 . 1 . . . . . 566 GLY C . 52030 1 127 . 1 . 1 34 34 GLY CA C 13 39.866 0.3 . 1 . . . . . 566 GLY CA . 52030 1 128 . 1 . 1 34 34 GLY N N 15 108.045 0.3 . 1 . . . . . 566 GLY N . 52030 1 129 . 1 . 1 35 35 TRP H H 1 7.903 0.02 . 1 . . . . . 567 TRP H . 52030 1 130 . 1 . 1 35 35 TRP C C 13 176.956 0.3 . 1 . . . . . 567 TRP C . 52030 1 131 . 1 . 1 35 35 TRP CA C 13 52.538 0.3 . 1 . . . . . 567 TRP CA . 52030 1 132 . 1 . 1 35 35 TRP N N 15 120.86 0.3 . 1 . . . . . 567 TRP N . 52030 1 133 . 1 . 1 36 36 GLY H H 1 8.136 0.02 . 1 . . . . . 568 GLY H . 52030 1 134 . 1 . 1 36 36 GLY C C 13 174.126 0.3 . 1 . . . . . 568 GLY C . 52030 1 135 . 1 . 1 36 36 GLY CA C 13 40.145 0.3 . 1 . . . . . 568 GLY CA . 52030 1 136 . 1 . 1 36 36 GLY N N 15 110.584 0.3 . 1 . . . . . 568 GLY N . 52030 1 137 . 1 . 1 37 37 SER H H 1 7.91 0.02 . 1 . . . . . 569 SER H . 52030 1 138 . 1 . 1 37 37 SER C C 13 175.112 0.3 . 1 . . . . . 569 SER C . 52030 1 139 . 1 . 1 37 37 SER CA C 13 53.394 0.3 . 1 . . . . . 569 SER CA . 52030 1 140 . 1 . 1 37 37 SER N N 15 115.489 0.3 . 1 . . . . . 569 SER N . 52030 1 141 . 1 . 1 38 38 SER H H 1 8.164 0.02 . 1 . . . . . 570 SER H . 52030 1 142 . 1 . 1 38 38 SER CA C 13 53.535 0.3 . 1 . . . . . 570 SER CA . 52030 1 143 . 1 . 1 38 38 SER N N 15 117.277 0.3 . 1 . . . . . 570 SER N . 52030 1 144 . 1 . 1 39 39 ARG H H 1 8.026 0.02 . 1 . . . . . 571 ARG H . 52030 1 145 . 1 . 1 39 39 ARG C C 13 176.308 0.3 . 1 . . . . . 571 ARG C . 52030 1 146 . 1 . 1 39 39 ARG CA C 13 51.071 0.3 . 1 . . . . . 571 ARG CA . 52030 1 147 . 1 . 1 39 39 ARG N N 15 122.274 0.3 . 1 . . . . . 571 ARG N . 52030 1 148 . 1 . 1 40 40 SER H H 1 7.994 0.02 . 1 . . . . . 572 SER H . 52030 1 149 . 1 . 1 40 40 SER C C 13 176.295 0.3 . 1 . . . . . 572 SER C . 52030 1 150 . 1 . 1 40 40 SER CA C 13 53.394 0.3 . 1 . . . . . 572 SER CA . 52030 1 151 . 1 . 1 40 40 SER N N 15 116.27 0.3 . 1 . . . . . 572 SER N . 52030 1 152 . 1 . 1 41 41 ARG H H 1 8.083 0.02 . 1 . . . . . 573 ARG H . 52030 1 153 . 1 . 1 41 41 ARG C C 13 175.968 0.3 . 1 . . . . . 573 ARG C . 52030 1 154 . 1 . 1 41 41 ARG CA C 13 51.132 0.3 . 1 . . . . . 573 ARG CA . 52030 1 155 . 1 . 1 41 41 ARG N N 15 122.674 0.3 . 1 . . . . . 573 ARG N . 52030 1 156 . 1 . 1 42 42 ASP H H 1 7.963 0.02 . 1 . . . . . 574 ASP H . 52030 1 157 . 1 . 1 42 42 ASP C C 13 176.08 0.3 . 1 . . . . . 574 ASP C . 52030 1 158 . 1 . 1 42 42 ASP CA C 13 49.114 0.3 . 1 . . . . . 574 ASP CA . 52030 1 159 . 1 . 1 42 42 ASP N N 15 120.523 0.3 . 1 . . . . . 574 ASP N . 52030 1 160 . 1 . 1 43 43 ASN H H 1 8.159 0.02 . 1 . . . . . 575 ASN H . 52030 1 161 . 1 . 1 43 43 ASN C C 13 175.478 0.3 . 1 . . . . . 575 ASN C . 52030 1 162 . 1 . 1 43 43 ASN CA C 13 48.442 0.3 . 1 . . . . . 575 ASN CA . 52030 1 163 . 1 . 1 43 43 ASN N N 15 119.562 0.3 . 1 . . . . . 575 ASN N . 52030 1 164 . 1 . 1 44 44 SER H H 1 8.05 0.02 . 1 . . . . . 576 SER H . 52030 1 165 . 1 . 1 44 44 SER C C 13 175.521 0.3 . 1 . . . . . 576 SER C . 52030 1 166 . 1 . 1 44 44 SER CA C 13 53.944 0.3 . 1 . . . . . 576 SER CA . 52030 1 167 . 1 . 1 44 44 SER N N 15 115.63 0.3 . 1 . . . . . 576 SER N . 52030 1 168 . 1 . 1 45 45 PHE H H 1 7.901 0.02 . 1 . . . . . 577 PHE H . 52030 1 169 . 1 . 1 45 45 PHE C C 13 175.721 0.3 . 1 . . . . . 577 PHE C . 52030 1 170 . 1 . 1 45 45 PHE CA C 13 53.088 0.3 . 1 . . . . . 577 PHE CA . 52030 1 171 . 1 . 1 45 45 PHE N N 15 121.549 0.3 . 1 . . . . . 577 PHE N . 52030 1 172 . 1 . 1 46 46 ARG H H 1 7.897 0.02 . 1 . . . . . 578 ARG H . 52030 1 173 . 1 . 1 46 46 ARG C C 13 176.176 0.3 . 1 . . . . . 578 ARG C . 52030 1 174 . 1 . 1 46 46 ARG CA C 13 50.826 0.3 . 1 . . . . . 578 ARG CA . 52030 1 175 . 1 . 1 46 46 ARG N N 15 123.158 0.3 . 1 . . . . . 578 ARG N . 52030 1 176 . 1 . 1 47 47 GLY H H 1 7.38 0.02 . 1 . . . . . 579 GLY H . 52030 1 177 . 1 . 1 47 47 GLY C C 13 174.265 0.3 . 1 . . . . . 579 GLY C . 52030 1 178 . 1 . 1 47 47 GLY CA C 13 40.059 0.3 . 1 . . . . . 579 GLY CA . 52030 1 179 . 1 . 1 47 47 GLY N N 15 108.592 0.3 . 1 . . . . . 579 GLY N . 52030 1 180 . 1 . 1 48 48 GLY H H 1 7.901 0.02 . 1 . . . . . 580 GLY H . 52030 1 181 . 1 . 1 48 48 GLY C C 13 174.104 0.3 . 1 . . . . . 580 GLY C . 52030 1 182 . 1 . 1 48 48 GLY CA C 13 39.949 0.3 . 1 . . . . . 580 GLY CA . 52030 1 183 . 1 . 1 48 48 GLY N N 15 108.361 0.3 . 1 . . . . . 580 GLY N . 52030 1 184 . 1 . 1 49 49 SER H H 1 8.088 0.02 . 1 . . . . . 581 SER H . 52030 1 185 . 1 . 1 49 49 SER C C 13 174.182 0.3 . 1 . . . . . 581 SER C . 52030 1 186 . 1 . 1 49 49 SER CA C 13 53.333 0.3 . 1 . . . . . 581 SER CA . 52030 1 187 . 1 . 1 49 49 SER N N 15 115.26 0.3 . 1 . . . . . 581 SER N . 52030 1 188 . 1 . 1 50 50 GLY H H 1 8.154 0.02 . 1 . . . . . 582 GLY H . 52030 1 189 . 1 . 1 50 50 GLY C C 13 174.16 0.3 . 1 . . . . . 582 GLY C . 52030 1 190 . 1 . 1 50 50 GLY CA C 13 40.096 0.3 . 1 . . . . . 582 GLY CA . 52030 1 191 . 1 . 1 50 50 GLY N N 15 110.282 0.3 . 1 . . . . . 582 GLY N . 52030 1 192 . 1 . 1 51 51 TRP H H 1 7.816 0.02 . 1 . . . . . 583 TRP H . 52030 1 193 . 1 . 1 51 51 TRP C C 13 176.733 0.3 . 1 . . . . . 583 TRP C . 52030 1 194 . 1 . 1 51 51 TRP CA C 13 52.355 0.3 . 1 . . . . . 583 TRP CA . 52030 1 195 . 1 . 1 51 51 TRP N N 15 120.868 0.3 . 1 . . . . . 583 TRP N . 52030 1 196 . 1 . 1 54 54 ASP H H 1 8.171 0.02 . 1 . . . . . 586 ASP H . 52030 1 197 . 1 . 1 54 54 ASP C C 13 176.308 0.3 . 1 . . . . . 586 ASP C . 52030 1 198 . 1 . 1 54 54 ASP CA C 13 48.992 0.3 . 1 . . . . . 586 ASP CA . 52030 1 199 . 1 . 1 54 54 ASP N N 15 121.525 0.3 . 1 . . . . . 586 ASP N . 52030 1 200 . 1 . 1 55 55 SER H H 1 7.968 0.02 . 1 . . . . . 587 SER H . 52030 1 201 . 1 . 1 55 55 SER C C 13 176.313 0.3 . 1 . . . . . 587 SER C . 52030 1 202 . 1 . 1 55 55 SER CA C 13 53.7 0.3 . 1 . . . . . 587 SER CA . 52030 1 203 . 1 . 1 55 55 SER N N 15 115.975 0.3 . 1 . . . . . 587 SER N . 52030 1 204 . 1 . 1 56 56 LYS H H 1 8.068 0.02 . 1 . . . . . 588 LYS H . 52030 1 205 . 1 . 1 56 56 LYS C C 13 176.862 0.3 . 1 . . . . . 588 LYS C . 52030 1 206 . 1 . 1 56 56 LYS CA C 13 51.22 0.3 . 1 . . . . . 588 LYS CA . 52030 1 207 . 1 . 1 56 56 LYS N N 15 122.227 0.3 . 1 . . . . . 588 LYS N . 52030 1 208 . 1 . 1 57 57 SER H H 1 7.933 0.02 . 1 . . . . . 589 SER H . 52030 1 209 . 1 . 1 57 57 SER C C 13 176.852 0.3 . 1 . . . . . 589 SER C . 52030 1 210 . 1 . 1 57 57 SER CA C 13 53.455 0.3 . 1 . . . . . 589 SER CA . 52030 1 211 . 1 . 1 57 57 SER N N 15 115.633 0.3 . 1 . . . . . 589 SER N . 52030 1 212 . 1 . 1 58 58 SER H H 1 8.014 0.02 . 1 . . . . . 590 SER H . 52030 1 213 . 1 . 1 58 58 SER C C 13 173.686 0.3 . 1 . . . . . 590 SER C . 52030 1 214 . 1 . 1 58 58 SER CA C 13 53.569 0.3 . 1 . . . . . 590 SER CA . 52030 1 215 . 1 . 1 58 58 SER N N 15 117.25 0.3 . 1 . . . . . 590 SER N . 52030 1 216 . 1 . 1 59 59 GLY H H 1 8.019 0.02 . 1 . . . . . 591 GLY H . 52030 1 217 . 1 . 1 59 59 GLY C C 13 173.784 0.3 . 1 . . . . . 591 GLY C . 52030 1 218 . 1 . 1 59 59 GLY CA C 13 40.112 0.3 . 1 . . . . . 591 GLY CA . 52030 1 219 . 1 . 1 59 59 GLY N N 15 110.025 0.3 . 1 . . . . . 591 GLY N . 52030 1 220 . 1 . 1 60 60 TRP H H 1 7.769 0.02 . 1 . . . . . 592 TRP H . 52030 1 221 . 1 . 1 60 60 TRP C C 13 176.845 0.3 . 1 . . . . . 592 TRP C . 52030 1 222 . 1 . 1 60 60 TRP CA C 13 52.293 0.3 . 1 . . . . . 592 TRP CA . 52030 1 223 . 1 . 1 60 60 TRP N N 15 120.623 0.3 . 1 . . . . . 592 TRP N . 52030 1 224 . 1 . 1 61 61 GLY H H 1 8.014 0.02 . 1 . . . . . 593 GLY H . 52030 1 225 . 1 . 1 61 61 GLY C C 13 173.784 0.3 . 1 . . . . . 593 GLY C . 52030 1 226 . 1 . 1 61 61 GLY CA C 13 40.126 0.3 . 1 . . . . . 593 GLY CA . 52030 1 227 . 1 . 1 61 61 GLY N N 15 110.356 0.3 . 1 . . . . . 593 GLY N . 52030 1 228 . 1 . 1 62 62 ASN H H 1 7.951 0.02 . 1 . . . . . 594 ASN H . 52030 1 229 . 1 . 1 62 62 ASN C C 13 175.456 0.3 . 1 . . . . . 594 ASN C . 52030 1 230 . 1 . 1 62 62 ASN CA C 13 47.892 0.3 . 1 . . . . . 594 ASN CA . 52030 1 231 . 1 . 1 62 62 ASN N N 15 118.297 0.3 . 1 . . . . . 594 ASN N . 52030 1 232 . 1 . 1 63 63 SER H H 1 8.151 0.02 . 1 . . . . . 595 SER H . 52030 1 233 . 1 . 1 63 63 SER C C 13 175.475 0.3 . 1 . . . . . 595 SER C . 52030 1 234 . 1 . 1 63 63 SER CA C 13 53.516 0.3 . 1 . . . . . 595 SER CA . 52030 1 235 . 1 . 1 63 63 SER N N 15 115.975 0.3 . 1 . . . . . 595 SER N . 52030 1 236 . 1 . 1 64 64 GLY H H 1 8.225 0.02 . 1 . . . . . 596 GLY H . 52030 1 237 . 1 . 1 64 64 GLY C C 13 174.545 0.3 . 1 . . . . . 596 GLY C . 52030 1 238 . 1 . 1 64 64 GLY CA C 13 40.066 0.3 . 1 . . . . . 596 GLY CA . 52030 1 239 . 1 . 1 64 64 GLY N N 15 110.428 0.3 . 1 . . . . . 596 GLY N . 52030 1 240 . 1 . 1 65 65 GLY H H 1 7.945 0.02 . 1 . . . . . 597 GLY H . 52030 1 241 . 1 . 1 65 65 GLY C C 13 174.132 0.3 . 1 . . . . . 597 GLY C . 52030 1 242 . 1 . 1 65 65 GLY CA C 13 39.942 0.3 . 1 . . . . . 597 GLY CA . 52030 1 243 . 1 . 1 65 65 GLY N N 15 108.547 0.3 . 1 . . . . . 597 GLY N . 52030 1 244 . 1 . 1 66 66 SER H H 1 7.999 0.02 . 1 . . . . . 598 SER H . 52030 1 245 . 1 . 1 66 66 SER C C 13 174.115 0.3 . 1 . . . . . 598 SER C . 52030 1 246 . 1 . 1 66 66 SER CA C 13 53.272 0.3 . 1 . . . . . 598 SER CA . 52030 1 247 . 1 . 1 66 66 SER N N 15 115.244 0.3 . 1 . . . . . 598 SER N . 52030 1 248 . 1 . 1 67 67 ASN H H 1 8.262 0.02 . 1 . . . . . 599 ASN H . 52030 1 249 . 1 . 1 67 67 ASN C C 13 174.83 0.3 . 1 . . . . . 599 ASN C . 52030 1 250 . 1 . 1 67 67 ASN CA C 13 48.32 0.3 . 1 . . . . . 599 ASN CA . 52030 1 251 . 1 . 1 67 67 ASN N N 15 119.924 0.3 . 1 . . . . . 599 ASN N . 52030 1 252 . 1 . 1 68 68 ASN H H 1 8.044 0.02 . 1 . . . . . 600 ASN H . 52030 1 253 . 1 . 1 68 68 ASN C C 13 175.095 0.3 . 1 . . . . . 600 ASN C . 52030 1 254 . 1 . 1 68 68 ASN CA C 13 48.198 0.3 . 1 . . . . . 600 ASN CA . 52030 1 255 . 1 . 1 68 68 ASN N N 15 118.572 0.3 . 1 . . . . . 600 ASN N . 52030 1 256 . 1 . 1 70 70 SER H H 1 7.94 0.02 . 1 . . . . . 602 SER H . 52030 1 257 . 1 . 1 70 70 SER C C 13 173.709 0.3 . 1 . . . . . 602 SER C . 52030 1 258 . 1 . 1 70 70 SER CA C 13 53.405 0.3 . 1 . . . . . 602 SER CA . 52030 1 259 . 1 . 1 70 70 SER N N 15 116.926 0.3 . 1 . . . . . 602 SER N . 52030 1 260 . 1 . 1 71 71 TRP H H 1 7.479 0.02 . 1 . . . . . 603 TRP H . 52030 1 261 . 1 . 1 71 71 TRP C C 13 174.642 0.3 . 1 . . . . . 603 TRP C . 52030 1 262 . 1 . 1 71 71 TRP CA C 13 51.499 0.3 . 1 . . . . . 603 TRP CA . 52030 1 263 . 1 . 1 71 71 TRP N N 15 121.58 0.3 . 1 . . . . . 603 TRP N . 52030 1 264 . 1 . 1 72 72 TRP H H 1 7.129 0.02 . 1 . . . . . 604 TRP H . 52030 1 265 . 1 . 1 72 72 TRP C C 13 173.468 0.3 . 1 . . . . . 604 TRP C . 52030 1 266 . 1 . 1 72 72 TRP CA C 13 53.394 0.3 . 1 . . . . . 604 TRP CA . 52030 1 267 . 1 . 1 72 72 TRP N N 15 126.092 0.3 . 1 . . . . . 604 TRP N . 52030 1 stop_ save_