data_53883 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53883 _Entry.Title ; Backbone 1H and 15N chemical shift assignments for yeast Rub1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-06-24 _Entry.Accession_date 2026-06-24 _Entry.Last_release_date 2026-06-24 _Entry.Original_release_date 2026-06-24 _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 ; This entry contains chemical shift assignments of backbone amides in Related to Ubiquitin Protein 1 (Rub1) from saccharomyces cerevisiae ; _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 Jane Jou . . . 0009-0000-1971-5098 53883 2 Rajesh Singh . K. . 0000-0001-7506-2351 53883 3 Betsegaw Lemma . . . . 53883 4 David Fushman . . . 0000-0002-6634-8056 53883 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Maryland, College Park' . 53883 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53883 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 73 53883 '1H chemical shifts' 73 53883 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 . . 2026-07-01 . original BMRB . 53883 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53883 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 3518131 _Citation.DOI 10.1136/thx.41.2.81 _Citation.Full_citation . _Citation.Title ; Observations on the pathogenesis of chronic airflow obstruction in smokers: implications for the detection of "early" lung disease. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Thorax _Citation.Journal_name_full Thorax _Citation.Journal_volume 41 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0040-6376 _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 81 _Citation.Page_last 87 _Citation.Year 1986 _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 I Greaves I. A. . . 53883 1 2 H Colebatch H. J. . . 53883 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53883 _Assembly.ID 1 _Assembly.Name Rub1 _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 8579.06 _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 Rub1 1 $entity_1 . . yes native no no . . . 53883 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53883 _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 ; MIVKVKTLTGKEISVELKES DLVYHIKELLEEKEGIPPSQ QRLIFQGKQIDDKLTVTDAH LVEGMQLHLVLTLRGG ; _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 76 _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 8579.06 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q03919 . 'NEDD8-like protein RUB1/RUB1_YEAST' . . . . . . . . . . . . . . 53883 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Signaling protein. Ubiquitin-like protein modifier.' 53883 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 53883 1 2 . ILE . 53883 1 3 . VAL . 53883 1 4 . LYS . 53883 1 5 . VAL . 53883 1 6 . LYS . 53883 1 7 . THR . 53883 1 8 . LEU . 53883 1 9 . THR . 53883 1 10 . GLY . 53883 1 11 . LYS . 53883 1 12 . GLU . 53883 1 13 . ILE . 53883 1 14 . SER . 53883 1 15 . VAL . 53883 1 16 . GLU . 53883 1 17 . LEU . 53883 1 18 . LYS . 53883 1 19 . GLU . 53883 1 20 . SER . 53883 1 21 . ASP . 53883 1 22 . LEU . 53883 1 23 . VAL . 53883 1 24 . TYR . 53883 1 25 . HIS . 53883 1 26 . ILE . 53883 1 27 . LYS . 53883 1 28 . GLU . 53883 1 29 . LEU . 53883 1 30 . LEU . 53883 1 31 . GLU . 53883 1 32 . GLU . 53883 1 33 . LYS . 53883 1 34 . GLU . 53883 1 35 . GLY . 53883 1 36 . ILE . 53883 1 37 . PRO . 53883 1 38 . PRO . 53883 1 39 . SER . 53883 1 40 . GLN . 53883 1 41 . GLN . 53883 1 42 . ARG . 53883 1 43 . LEU . 53883 1 44 . ILE . 53883 1 45 . PHE . 53883 1 46 . GLN . 53883 1 47 . GLY . 53883 1 48 . LYS . 53883 1 49 . GLN . 53883 1 50 . ILE . 53883 1 51 . ASP . 53883 1 52 . ASP . 53883 1 53 . LYS . 53883 1 54 . LEU . 53883 1 55 . THR . 53883 1 56 . VAL . 53883 1 57 . THR . 53883 1 58 . ASP . 53883 1 59 . ALA . 53883 1 60 . HIS . 53883 1 61 . LEU . 53883 1 62 . VAL . 53883 1 63 . GLU . 53883 1 64 . GLY . 53883 1 65 . MET . 53883 1 66 . GLN . 53883 1 67 . LEU . 53883 1 68 . HIS . 53883 1 69 . LEU . 53883 1 70 . VAL . 53883 1 71 . LEU . 53883 1 72 . THR . 53883 1 73 . LEU . 53883 1 74 . ARG . 53883 1 75 . GLY . 53883 1 76 . GLY . 53883 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 53883 1 . ILE 2 2 53883 1 . VAL 3 3 53883 1 . LYS 4 4 53883 1 . VAL 5 5 53883 1 . LYS 6 6 53883 1 . THR 7 7 53883 1 . LEU 8 8 53883 1 . THR 9 9 53883 1 . GLY 10 10 53883 1 . LYS 11 11 53883 1 . GLU 12 12 53883 1 . ILE 13 13 53883 1 . SER 14 14 53883 1 . VAL 15 15 53883 1 . GLU 16 16 53883 1 . LEU 17 17 53883 1 . LYS 18 18 53883 1 . GLU 19 19 53883 1 . SER 20 20 53883 1 . ASP 21 21 53883 1 . LEU 22 22 53883 1 . VAL 23 23 53883 1 . TYR 24 24 53883 1 . HIS 25 25 53883 1 . ILE 26 26 53883 1 . LYS 27 27 53883 1 . GLU 28 28 53883 1 . LEU 29 29 53883 1 . LEU 30 30 53883 1 . GLU 31 31 53883 1 . GLU 32 32 53883 1 . LYS 33 33 53883 1 . GLU 34 34 53883 1 . GLY 35 35 53883 1 . ILE 36 36 53883 1 . PRO 37 37 53883 1 . PRO 38 38 53883 1 . SER 39 39 53883 1 . GLN 40 40 53883 1 . GLN 41 41 53883 1 . ARG 42 42 53883 1 . LEU 43 43 53883 1 . ILE 44 44 53883 1 . PHE 45 45 53883 1 . GLN 46 46 53883 1 . GLY 47 47 53883 1 . LYS 48 48 53883 1 . GLN 49 49 53883 1 . ILE 50 50 53883 1 . ASP 51 51 53883 1 . ASP 52 52 53883 1 . LYS 53 53 53883 1 . LEU 54 54 53883 1 . THR 55 55 53883 1 . VAL 56 56 53883 1 . THR 57 57 53883 1 . ASP 58 58 53883 1 . ALA 59 59 53883 1 . HIS 60 60 53883 1 . LEU 61 61 53883 1 . VAL 62 62 53883 1 . GLU 63 63 53883 1 . GLY 64 64 53883 1 . MET 65 65 53883 1 . GLN 66 66 53883 1 . LEU 67 67 53883 1 . HIS 68 68 53883 1 . LEU 69 69 53883 1 . VAL 70 70 53883 1 . LEU 71 71 53883 1 . THR 72 72 53883 1 . LEU 73 73 53883 1 . ARG 74 74 53883 1 . GLY 75 75 53883 1 . GLY 76 76 53883 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 53883 _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 . . . . . . . . . . . . . 53883 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 53883 _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)' 'BL21 (DE3)' . plasmid . . pTXB1 . . . 53883 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53883 _Sample.ID 1 _Sample.Name 'Sample 1' _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 Rub1 '[U-100% 15N]' . . 1 $entity_1 . . 250 . . uM . . . . 53883 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 53883 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% (v/v)' . . . . 53883 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53883 _Sample.ID 2 _Sample.Name 'Sample 2' _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 Rub1 'natural abundance' . . 1 $entity_1 . . 250 . . uM . . . . 53883 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 53883 2 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% (v/v)' . . . . 53883 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 53883 _Sample.ID 3 _Sample.Name 'Sample 3' _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 Rub1 '[U-100% 15N/13C]' . . 1 $entity_1 . . 250 . . uM . . . . 53883 3 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 53883 3 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% (v/v)' . . . . 53883 3 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 53883 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Sample Conditions 1' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 53883 1 pH 6.0 . pH 53883 1 pressure 1 . atm 53883 1 temperature 296 . K 53883 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53883 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.470 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53883 1 'peak picking' . 53883 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53883 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data collection' . 53883 2 'data processing' . 53883 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 53883 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker CRP 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 53883 _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 . . . . . . . . . . . . . . . . . 53883 1 2 '2D 1H-15N HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53883 1 3 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53883 1 4 '2D 1H-1H NOESY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53883 1 5 '3D 15N-separated NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53883 1 6 '3D 15N-separated TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53883 1 7 '2D 1H-13C HSQC' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53883 1 8 '3D CBCACONH' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53883 1 9 '3D HNCACB' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53883 1 10 '3D HNCO' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53883 1 11 '3D HNCACO' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53883 1 12 '3D HNCA' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53883 1 13 '3D HN(CO)CA' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53883 1 14 '3D H(CCO)NH' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53883 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 53883 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift reference 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 53883 1 N 15 water protons . . . . ppm 4.7 internal indirect 0.1013291 . . . . . 53883 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 53883 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'assigned chemical shift list' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 53883 1 2 '2D 1H-15N HMQC' . . . 53883 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 . . 53883 1 2 $software_2 . . 53883 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 2 2 ILE H H 1 9.244 1 . 1 . . . . . 2 ILE H . 53883 1 2 . 1 . 1 2 2 ILE N N 15 127.732 1 . 1 . . . . . 2 ILE N . 53883 1 3 . 1 . 1 3 3 VAL H H 1 8.545 1 . 1 . . . . . 3 VAL H . 53883 1 4 . 1 . 1 3 3 VAL N N 15 122.194 1 . 1 . . . . . 3 VAL N . 53883 1 5 . 1 . 1 4 4 LYS H H 1 8.484 1 . 1 . . . . . 4 LYS H . 53883 1 6 . 1 . 1 4 4 LYS N N 15 121.055 1 . 1 . . . . . 4 LYS N . 53883 1 7 . 1 . 1 5 5 VAL H H 1 9.105 1 . 1 . . . . . 5 VAL H . 53883 1 8 . 1 . 1 5 5 VAL N N 15 121.755 1 . 1 . . . . . 5 VAL N . 53883 1 9 . 1 . 1 6 6 LYS H H 1 8.88 1 . 1 . . . . . 6 LYS H . 53883 1 10 . 1 . 1 6 6 LYS N N 15 128.109 1 . 1 . . . . . 6 LYS N . 53883 1 11 . 1 . 1 7 7 THR H H 1 8.764 1 . 1 . . . . . 7 THR H . 53883 1 12 . 1 . 1 7 7 THR N N 15 117.511 1 . 1 . . . . . 7 THR N . 53883 1 13 . 1 . 1 8 8 LEU H H 1 9.105 1 . 1 . . . . . 8 LEU H . 53883 1 14 . 1 . 1 8 8 LEU N N 15 121.755 1 . 1 . . . . . 8 LEU N . 53883 1 15 . 1 . 1 9 9 THR H H 1 7.546 1 . 1 . . . . . 9 THR H . 53883 1 16 . 1 . 1 9 9 THR N N 15 105.911 1 . 1 . . . . . 9 THR N . 53883 1 17 . 1 . 1 10 10 GLY H H 1 7.803 1 . 1 . . . . . 10 GLY H . 53883 1 18 . 1 . 1 10 10 GLY N N 15 109.611 1 . 1 . . . . . 10 GLY N . 53883 1 19 . 1 . 1 11 11 LYS H H 1 7.138 1 . 1 . . . . . 11 LYS H . 53883 1 20 . 1 . 1 11 11 LYS N N 15 121.948 1 . 1 . . . . . 11 LYS N . 53883 1 21 . 1 . 1 12 12 GLU H H 1 8.522 1 . 1 . . . . . 12 GLU H . 53883 1 22 . 1 . 1 12 12 GLU N N 15 124.605 1 . 1 . . . . . 12 GLU N . 53883 1 23 . 1 . 1 13 13 ILE H H 1 9.258 1 . 1 . . . . . 13 ILE H . 53883 1 24 . 1 . 1 13 13 ILE N N 15 128.045 1 . 1 . . . . . 13 ILE N . 53883 1 25 . 1 . 1 14 14 SER H H 1 8.635 1 . 1 . . . . . 14 SER H . 53883 1 26 . 1 . 1 14 14 SER N N 15 123.014 1 . 1 . . . . . 14 SER N . 53883 1 27 . 1 . 1 15 15 VAL H H 1 8.902 1 . 1 . . . . . 15 VAL H . 53883 1 28 . 1 . 1 15 15 VAL N N 15 121.742 1 . 1 . . . . . 15 VAL N . 53883 1 29 . 1 . 1 16 16 GLU H H 1 8.205 1 . 1 . . . . . 16 GLU H . 53883 1 30 . 1 . 1 16 16 GLU N N 15 125.297 1 . 1 . . . . . 16 GLU N . 53883 1 31 . 1 . 1 17 17 LEU H H 1 8.961 1 . 1 . . . . . 17 LEU H . 53883 1 32 . 1 . 1 17 17 LEU N N 15 125.502 1 . 1 . . . . . 17 LEU N . 53883 1 33 . 1 . 1 18 18 LYS H H 1 8.824 1 . 1 . . . . . 18 LYS H . 53883 1 34 . 1 . 1 18 18 LYS N N 15 121.04 1 . 1 . . . . . 18 LYS N . 53883 1 35 . 1 . 1 19 19 GLU H H 1 9.031 1 . 1 . . . . . 19 GLU H . 53883 1 36 . 1 . 1 19 19 GLU N N 15 120.108 1 . 1 . . . . . 19 GLU N . 53883 1 37 . 1 . 1 20 20 SER H H 1 7.13 1 . 1 . . . . . 20 SER H . 53883 1 38 . 1 . 1 20 20 SER N N 15 105.802 1 . 1 . . . . . 20 SER N . 53883 1 39 . 1 . 1 21 21 ASP H H 1 7.487 1 . 1 . . . . . 21 ASP H . 53883 1 40 . 1 . 1 21 21 ASP N N 15 123.285 1 . 1 . . . . . 21 ASP N . 53883 1 41 . 1 . 1 22 22 LEU H H 1 8.394 1 . 1 . . . . . 22 LEU H . 53883 1 42 . 1 . 1 22 22 LEU N N 15 117.797 1 . 1 . . . . . 22 LEU N . 53883 1 43 . 1 . 1 23 23 VAL H H 1 9.153 1 . 1 . . . . . 23 VAL H . 53883 1 44 . 1 . 1 23 23 VAL N N 15 124.77 1 . 1 . . . . . 23 VAL N . 53883 1 45 . 1 . 1 24 24 TYR H H 1 8.069 1 . 1 . . . . . 24 TYR H . 53883 1 46 . 1 . 1 24 24 TYR N N 15 116.651 1 . 1 . . . . . 24 TYR N . 53883 1 47 . 1 . 1 25 25 HIS H H 1 8.237 1 . 1 . . . . . 25 HIS H . 53883 1 48 . 1 . 1 25 25 HIS N N 15 114.727 1 . 1 . . . . . 25 HIS N . 53883 1 49 . 1 . 1 26 26 ILE H H 1 8.219 1 . 1 . . . . . 26 ILE H . 53883 1 50 . 1 . 1 26 26 ILE N N 15 117.8 1 . 1 . . . . . 26 ILE N . 53883 1 51 . 1 . 1 27 27 LYS H H 1 6.771 1 . 1 . . . . . 27 LYS H . 53883 1 52 . 1 . 1 27 27 LYS N N 15 116.14 1 . 1 . . . . . 27 LYS N . 53883 1 53 . 1 . 1 28 28 GLU H H 1 6.938 1 . 1 . . . . . 28 GLU H . 53883 1 54 . 1 . 1 28 28 GLU N N 15 117.943 1 . 1 . . . . . 28 GLU N . 53883 1 55 . 1 . 1 29 29 LEU H H 1 7.811 1 . 1 . . . . . 29 LEU H . 53883 1 56 . 1 . 1 29 29 LEU N N 15 121.041 1 . 1 . . . . . 29 LEU N . 53883 1 57 . 1 . 1 30 30 LEU H H 1 8.345 1 . 1 . . . . . 30 LEU H . 53883 1 58 . 1 . 1 30 30 LEU N N 15 120.638 1 . 1 . . . . . 30 LEU N . 53883 1 59 . 1 . 1 31 31 GLU H H 1 8.11 1 . 1 . . . . . 31 GLU H . 53883 1 60 . 1 . 1 31 31 GLU N N 15 123.389 1 . 1 . . . . . 31 GLU N . 53883 1 61 . 1 . 1 32 32 GLU H H 1 7.418 1 . 1 . . . . . 32 GLU H . 53883 1 62 . 1 . 1 32 32 GLU N N 15 119.389 1 . 1 . . . . . 32 GLU N . 53883 1 63 . 1 . 1 33 33 LYS H H 1 7.807 1 . 1 . . . . . 33 LYS H . 53883 1 64 . 1 . 1 33 33 LYS N N 15 115.11 1 . 1 . . . . . 33 LYS N . 53883 1 65 . 1 . 1 34 34 GLU H H 1 8.329 1 . 1 . . . . . 34 GLU H . 53883 1 66 . 1 . 1 34 34 GLU N N 15 113.923 1 . 1 . . . . . 34 GLU N . 53883 1 67 . 1 . 1 35 35 GLY H H 1 7.93 1 . 1 . . . . . 35 GLY H . 53883 1 68 . 1 . 1 35 35 GLY N N 15 109.183 1 . 1 . . . . . 35 GLY N . 53883 1 69 . 1 . 1 36 36 ILE H H 1 6.253 1 . 1 . . . . . 36 ILE H . 53883 1 70 . 1 . 1 36 36 ILE N N 15 120.299 1 . 1 . . . . . 36 ILE N . 53883 1 71 . 1 . 1 39 39 SER H H 1 8.292 1 . 1 . . . . . 39 SER H . 53883 1 72 . 1 . 1 39 39 SER N N 15 110.559 1 . 1 . . . . . 39 SER N . 53883 1 73 . 1 . 1 40 40 GLN H H 1 7.707 1 . 1 . . . . . 40 GLN H . 53883 1 74 . 1 . 1 40 40 GLN N N 15 120.083 1 . 1 . . . . . 40 GLN N . 53883 1 75 . 1 . 1 41 41 GLN H H 1 7.322 1 . 1 . . . . . 41 GLN H . 53883 1 76 . 1 . 1 41 41 GLN N N 15 117.232 1 . 1 . . . . . 41 GLN N . 53883 1 77 . 1 . 1 42 42 ARG H H 1 8.556 1 . 1 . . . . . 42 ARG H . 53883 1 78 . 1 . 1 42 42 ARG N N 15 121.805 1 . 1 . . . . . 42 ARG N . 53883 1 79 . 1 . 1 43 43 LEU H H 1 8.363 1 . 1 . . . . . 43 LEU H . 53883 1 80 . 1 . 1 43 43 LEU N N 15 123.29 1 . 1 . . . . . 43 LEU N . 53883 1 81 . 1 . 1 44 44 ILE H H 1 8.939 1 . 1 . . . . . 44 ILE H . 53883 1 82 . 1 . 1 44 44 ILE N N 15 121.554 1 . 1 . . . . . 44 ILE N . 53883 1 83 . 1 . 1 45 45 PHE H H 1 8.944 1 . 1 . . . . . 45 PHE H . 53883 1 84 . 1 . 1 45 45 PHE N N 15 124.465 1 . 1 . . . . . 45 PHE N . 53883 1 85 . 1 . 1 46 46 GLN H H 1 9.165 1 . 1 . . . . . 46 GLN H . 53883 1 86 . 1 . 1 46 46 GLN N N 15 128.691 1 . 1 . . . . . 46 GLN N . 53883 1 87 . 1 . 1 47 47 GLY H H 1 8.062 1 . 1 . . . . . 47 GLY H . 53883 1 88 . 1 . 1 47 47 GLY N N 15 102.393 1 . 1 . . . . . 47 GLY N . 53883 1 89 . 1 . 1 48 48 LYS H H 1 7.645 1 . 1 . . . . . 48 LYS H . 53883 1 90 . 1 . 1 48 48 LYS N N 15 121.199 1 . 1 . . . . . 48 LYS N . 53883 1 91 . 1 . 1 49 49 GLN H H 1 8.719 1 . 1 . . . . . 49 GLN H . 53883 1 92 . 1 . 1 49 49 GLN N N 15 123.08 1 . 1 . . . . . 49 GLN N . 53883 1 93 . 1 . 1 50 50 ILE H H 1 7.975 1 . 1 . . . . . 50 ILE H . 53883 1 94 . 1 . 1 50 50 ILE N N 15 124.893 1 . 1 . . . . . 50 ILE N . 53883 1 95 . 1 . 1 51 51 ASP H H 1 8.515 1 . 1 . . . . . 51 ASP H . 53883 1 96 . 1 . 1 51 51 ASP N N 15 128.085 1 . 1 . . . . . 51 ASP N . 53883 1 97 . 1 . 1 52 52 ASP H H 1 8.01 1 . 1 . . . . . 52 ASP H . 53883 1 98 . 1 . 1 52 52 ASP N N 15 125.111 1 . 1 . . . . . 52 ASP N . 53883 1 99 . 1 . 1 53 53 LYS H H 1 8.313 1 . 1 . . . . . 53 LYS H . 53883 1 100 . 1 . 1 53 53 LYS N N 15 114.893 1 . 1 . . . . . 53 LYS N . 53883 1 101 . 1 . 1 54 54 LEU H H 1 7.159 1 . 1 . . . . . 54 LEU H . 53883 1 102 . 1 . 1 54 54 LEU N N 15 119.322 1 . 1 . . . . . 54 LEU N . 53883 1 103 . 1 . 1 55 55 THR H H 1 8.252 1 . 1 . . . . . 55 THR H . 53883 1 104 . 1 . 1 55 55 THR N N 15 108.958 1 . 1 . . . . . 55 THR N . 53883 1 105 . 1 . 1 56 56 VAL H H 1 8.691 1 . 1 . . . . . 56 VAL H . 53883 1 106 . 1 . 1 56 56 VAL N N 15 119.381 1 . 1 . . . . . 56 VAL N . 53883 1 107 . 1 . 1 57 57 THR H H 1 7.373 1 . 1 . . . . . 57 THR H . 53883 1 108 . 1 . 1 57 57 THR N N 15 111.989 1 . 1 . . . . . 57 THR N . 53883 1 109 . 1 . 1 58 58 ASP H H 1 7.785 1 . 1 . . . . . 58 ASP H . 53883 1 110 . 1 . 1 58 58 ASP N N 15 125.763 1 . 1 . . . . . 58 ASP N . 53883 1 111 . 1 . 1 59 59 ALA H H 1 8.3 1 . 1 . . . . . 59 ALA H . 53883 1 112 . 1 . 1 59 59 ALA N N 15 120.223 1 . 1 . . . . . 59 ALA N . 53883 1 113 . 1 . 1 60 60 HIS H H 1 7.643 1 . 1 . . . . . 60 HIS H . 53883 1 114 . 1 . 1 60 60 HIS N N 15 110.869 1 . 1 . . . . . 60 HIS N . 53883 1 115 . 1 . 1 61 61 LEU H H 1 7.267 1 . 1 . . . . . 61 LEU H . 53883 1 116 . 1 . 1 61 61 LEU N N 15 115.637 1 . 1 . . . . . 61 LEU N . 53883 1 117 . 1 . 1 62 62 VAL H H 1 7.126 1 . 1 . . . . . 62 VAL H . 53883 1 118 . 1 . 1 62 62 VAL N N 15 115.525 1 . 1 . . . . . 62 VAL N . 53883 1 119 . 1 . 1 63 63 GLU H H 1 8.206 1 . 1 . . . . . 63 GLU H . 53883 1 120 . 1 . 1 63 63 GLU N N 15 121.876 1 . 1 . . . . . 63 GLU N . 53883 1 121 . 1 . 1 64 64 GLY H H 1 9.305 1 . 1 . . . . . 64 GLY H . 53883 1 122 . 1 . 1 64 64 GLY N N 15 114.933 1 . 1 . . . . . 64 GLY N . 53883 1 123 . 1 . 1 65 65 MET H H 1 7.847 1 . 1 . . . . . 65 MET H . 53883 1 124 . 1 . 1 65 65 MET N N 15 120.342 1 . 1 . . . . . 65 MET N . 53883 1 125 . 1 . 1 66 66 GLN H H 1 8.374 1 . 1 . . . . . 66 GLN H . 53883 1 126 . 1 . 1 66 66 GLN N N 15 121.221 1 . 1 . . . . . 66 GLN N . 53883 1 127 . 1 . 1 67 67 LEU H H 1 9.07 1 . 1 . . . . . 67 LEU H . 53883 1 128 . 1 . 1 67 67 LEU N N 15 125.235 1 . 1 . . . . . 67 LEU N . 53883 1 129 . 1 . 1 68 68 HIS H H 1 9.169 1 . 1 . . . . . 68 HIS H . 53883 1 130 . 1 . 1 68 68 HIS N N 15 119.636 1 . 1 . . . . . 68 HIS N . 53883 1 131 . 1 . 1 69 69 LEU H H 1 7.988 1 . 1 . . . . . 69 LEU H . 53883 1 132 . 1 . 1 69 69 LEU N N 15 123.393 1 . 1 . . . . . 69 LEU N . 53883 1 133 . 1 . 1 70 70 VAL H H 1 9.078 1 . 1 . . . . . 70 VAL H . 53883 1 134 . 1 . 1 70 70 VAL N N 15 127.288 1 . 1 . . . . . 70 VAL N . 53883 1 135 . 1 . 1 71 71 LEU H H 1 8.018 1 . 1 . . . . . 71 LEU H . 53883 1 136 . 1 . 1 71 71 LEU N N 15 123.464 1 . 1 . . . . . 71 LEU N . 53883 1 137 . 1 . 1 72 72 THR H H 1 8.567 1 . 1 . . . . . 72 THR H . 53883 1 138 . 1 . 1 72 72 THR N N 15 116.577 1 . 1 . . . . . 72 THR N . 53883 1 139 . 1 . 1 73 73 LEU H H 1 8.122 1 . 1 . . . . . 73 LEU H . 53883 1 140 . 1 . 1 73 73 LEU N N 15 123.76 1 . 1 . . . . . 73 LEU N . 53883 1 141 . 1 . 1 74 74 ARG H H 1 8.308 1 . 1 . . . . . 74 ARG H . 53883 1 142 . 1 . 1 74 74 ARG N N 15 121.698 1 . 1 . . . . . 74 ARG N . 53883 1 143 . 1 . 1 75 75 GLY H H 1 8.38 1 . 1 . . . . . 75 GLY H . 53883 1 144 . 1 . 1 75 75 GLY N N 15 111.176 1 . 1 . . . . . 75 GLY N . 53883 1 145 . 1 . 1 76 76 GLY H H 1 7.854 1 . 1 . . . . . 76 GLY H . 53883 1 146 . 1 . 1 76 76 GLY N N 15 115.162 1 . 1 . . . . . 76 GLY N . 53883 1 stop_ save_