data_52208 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52208 _Entry.Title ; Backbone chemical shift assignments for HMG-D Y12F mutant free protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-11-14 _Entry.Accession_date 2023-11-14 _Entry.Last_release_date 2023-11-15 _Entry.Original_release_date 2023-11-15 _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 'Partial 1H, 13C and 15N assignments for backbone atoms of HMG-D Y12F free protein' _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 Ji-Chun Yang . . . 0000-0003-1933-5372 52208 2 Guy Hill . R. . . 52208 3 David Neuhaus . . . 0000-0002-8561-7485 52208 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52208 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 144 52208 '15N chemical shifts' 71 52208 '1H chemical shifts' 71 52208 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 . . 2024-08-28 . original BMRB . 52208 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 34874 'Chemical shift assignments for HMG-D Y12F mutant complexed to a 14:12 dA2 bulge DNA' 52208 PDB 8R1X 'Solution structure of HMG-D Y12F mutant complexed to a 14:12 dA2 bulge DNA' 52208 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52208 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39145407 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A Single Interfacial Point Mutation Rescues Solution Structure Determination of the Complex of HMG-D with a DNA Bulge ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _Citation.Journal_name_full 'Chembiochem : a European journal of chemical biology' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1439-7633 _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 2024 _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 Guy Hill G. . . . 52208 1 2 Ji-Chun Yang J. C. . . 52208 1 3 Laura Easton L. . . . 52208 1 4 Rachel Cerdan R. . . . 52208 1 5 Stephen McLaughlin S. . . . 52208 1 6 Katherine Stott K. . . . 52208 1 7 Andrew Travers A. . . . 52208 1 8 David Neuhaus D. . . . 52208 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52208 _Assembly.ID 1 _Assembly.Name 'HMG-D Y12F free protein' _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 'HMG-D Y12F' 1 $entity_1 . . yes native no no . . . 52208 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52208 _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 ; MSDKPKRPLSAFMLWLNSAR ESIKRENPGIKVTEVAKRGG ELWRAMKDKSEWEAKAAKAK DDYDRAVKEFEANGGSSAAN GGGAKKRAKPAKKVAKKSKK EESDEDDDDESE ; _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 112 _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 Y12F _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 52208 1 2 . SER . 52208 1 3 . ASP . 52208 1 4 . LYS . 52208 1 5 . PRO . 52208 1 6 . LYS . 52208 1 7 . ARG . 52208 1 8 . PRO . 52208 1 9 . LEU . 52208 1 10 . SER . 52208 1 11 . ALA . 52208 1 12 . PHE . 52208 1 13 . MET . 52208 1 14 . LEU . 52208 1 15 . TRP . 52208 1 16 . LEU . 52208 1 17 . ASN . 52208 1 18 . SER . 52208 1 19 . ALA . 52208 1 20 . ARG . 52208 1 21 . GLU . 52208 1 22 . SER . 52208 1 23 . ILE . 52208 1 24 . LYS . 52208 1 25 . ARG . 52208 1 26 . GLU . 52208 1 27 . ASN . 52208 1 28 . PRO . 52208 1 29 . GLY . 52208 1 30 . ILE . 52208 1 31 . LYS . 52208 1 32 . VAL . 52208 1 33 . THR . 52208 1 34 . GLU . 52208 1 35 . VAL . 52208 1 36 . ALA . 52208 1 37 . LYS . 52208 1 38 . ARG . 52208 1 39 . GLY . 52208 1 40 . GLY . 52208 1 41 . GLU . 52208 1 42 . LEU . 52208 1 43 . TRP . 52208 1 44 . ARG . 52208 1 45 . ALA . 52208 1 46 . MET . 52208 1 47 . LYS . 52208 1 48 . ASP . 52208 1 49 . LYS . 52208 1 50 . SER . 52208 1 51 . GLU . 52208 1 52 . TRP . 52208 1 53 . GLU . 52208 1 54 . ALA . 52208 1 55 . LYS . 52208 1 56 . ALA . 52208 1 57 . ALA . 52208 1 58 . LYS . 52208 1 59 . ALA . 52208 1 60 . LYS . 52208 1 61 . ASP . 52208 1 62 . ASP . 52208 1 63 . TYR . 52208 1 64 . ASP . 52208 1 65 . ARG . 52208 1 66 . ALA . 52208 1 67 . VAL . 52208 1 68 . LYS . 52208 1 69 . GLU . 52208 1 70 . PHE . 52208 1 71 . GLU . 52208 1 72 . ALA . 52208 1 73 . ASN . 52208 1 74 . GLY . 52208 1 75 . GLY . 52208 1 76 . SER . 52208 1 77 . SER . 52208 1 78 . ALA . 52208 1 79 . ALA . 52208 1 80 . ASN . 52208 1 81 . GLY . 52208 1 82 . GLY . 52208 1 83 . GLY . 52208 1 84 . ALA . 52208 1 85 . LYS . 52208 1 86 . LYS . 52208 1 87 . ARG . 52208 1 88 . ALA . 52208 1 89 . LYS . 52208 1 90 . PRO . 52208 1 91 . ALA . 52208 1 92 . LYS . 52208 1 93 . LYS . 52208 1 94 . VAL . 52208 1 95 . ALA . 52208 1 96 . LYS . 52208 1 97 . LYS . 52208 1 98 . SER . 52208 1 99 . LYS . 52208 1 100 . LYS . 52208 1 101 . GLU . 52208 1 102 . GLU . 52208 1 103 . SER . 52208 1 104 . ASP . 52208 1 105 . GLU . 52208 1 106 . ASP . 52208 1 107 . ASP . 52208 1 108 . ASP . 52208 1 109 . ASP . 52208 1 110 . GLU . 52208 1 111 . SER . 52208 1 112 . GLU . 52208 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 52208 1 . SER 2 2 52208 1 . ASP 3 3 52208 1 . LYS 4 4 52208 1 . PRO 5 5 52208 1 . LYS 6 6 52208 1 . ARG 7 7 52208 1 . PRO 8 8 52208 1 . LEU 9 9 52208 1 . SER 10 10 52208 1 . ALA 11 11 52208 1 . PHE 12 12 52208 1 . MET 13 13 52208 1 . LEU 14 14 52208 1 . TRP 15 15 52208 1 . LEU 16 16 52208 1 . ASN 17 17 52208 1 . SER 18 18 52208 1 . ALA 19 19 52208 1 . ARG 20 20 52208 1 . GLU 21 21 52208 1 . SER 22 22 52208 1 . ILE 23 23 52208 1 . LYS 24 24 52208 1 . ARG 25 25 52208 1 . GLU 26 26 52208 1 . ASN 27 27 52208 1 . PRO 28 28 52208 1 . GLY 29 29 52208 1 . ILE 30 30 52208 1 . LYS 31 31 52208 1 . VAL 32 32 52208 1 . THR 33 33 52208 1 . GLU 34 34 52208 1 . VAL 35 35 52208 1 . ALA 36 36 52208 1 . LYS 37 37 52208 1 . ARG 38 38 52208 1 . GLY 39 39 52208 1 . GLY 40 40 52208 1 . GLU 41 41 52208 1 . LEU 42 42 52208 1 . TRP 43 43 52208 1 . ARG 44 44 52208 1 . ALA 45 45 52208 1 . MET 46 46 52208 1 . LYS 47 47 52208 1 . ASP 48 48 52208 1 . LYS 49 49 52208 1 . SER 50 50 52208 1 . GLU 51 51 52208 1 . TRP 52 52 52208 1 . GLU 53 53 52208 1 . ALA 54 54 52208 1 . LYS 55 55 52208 1 . ALA 56 56 52208 1 . ALA 57 57 52208 1 . LYS 58 58 52208 1 . ALA 59 59 52208 1 . LYS 60 60 52208 1 . ASP 61 61 52208 1 . ASP 62 62 52208 1 . TYR 63 63 52208 1 . ASP 64 64 52208 1 . ARG 65 65 52208 1 . ALA 66 66 52208 1 . VAL 67 67 52208 1 . LYS 68 68 52208 1 . GLU 69 69 52208 1 . PHE 70 70 52208 1 . GLU 71 71 52208 1 . ALA 72 72 52208 1 . ASN 73 73 52208 1 . GLY 74 74 52208 1 . GLY 75 75 52208 1 . SER 76 76 52208 1 . SER 77 77 52208 1 . ALA 78 78 52208 1 . ALA 79 79 52208 1 . ASN 80 80 52208 1 . GLY 81 81 52208 1 . GLY 82 82 52208 1 . GLY 83 83 52208 1 . ALA 84 84 52208 1 . LYS 85 85 52208 1 . LYS 86 86 52208 1 . ARG 87 87 52208 1 . ALA 88 88 52208 1 . LYS 89 89 52208 1 . PRO 90 90 52208 1 . ALA 91 91 52208 1 . LYS 92 92 52208 1 . LYS 93 93 52208 1 . VAL 94 94 52208 1 . ALA 95 95 52208 1 . LYS 96 96 52208 1 . LYS 97 97 52208 1 . SER 98 98 52208 1 . LYS 99 99 52208 1 . LYS 100 100 52208 1 . GLU 101 101 52208 1 . GLU 102 102 52208 1 . SER 103 103 52208 1 . ASP 104 104 52208 1 . GLU 105 105 52208 1 . ASP 106 106 52208 1 . ASP 107 107 52208 1 . ASP 108 108 52208 1 . ASP 109 109 52208 1 . GLU 110 110 52208 1 . SER 111 111 52208 1 . GLU 112 112 52208 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 52208 _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 . 7227 organism . 'Drosophila melanogaster' 'fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . 52208 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 52208 _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 . . pET13a . . . 52208 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52208 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C,15N labelled protein in H2O solution' _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 'HMG-D Y12F' '[U-13C; U-15N]' . . 1 $entity_1 . . 1.8 . . mM . . . . 52208 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 52208 1 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 52208 1 4 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 52208 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 52208 _Sample_condition_list.ID 1 _Sample_condition_list.Name 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' 83 . mM 52208 1 pH 6.0 . pH 52208 1 pressure 1 . atm 52208 1 temperature 300 . K 52208 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52208 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version '3.2 and 3.5' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52208 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52208 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version 3.115 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52208 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 52208 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name AV-500 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52208 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name AV-800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 52208 _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 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52208 1 2 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52208 1 3 '3D CBCANH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52208 1 4 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52208 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 52208 _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 C 13 TSP 'methyl protons' . . . . ppm 0.0 external indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 52208 1 H 1 TSP 'methyl protons' . . . . ppm 0.0 external direct 1 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 52208 1 N 15 TSP 'methyl protons' . . . . ppm 0.0 external indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 52208 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 52208 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Free_protein_partial_backbone_assignments _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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' . . . 52208 1 2 '2D 1H-13C HSQC' . . . 52208 1 3 '3D CBCANH' . . . 52208 1 4 '3D CBCA(CO)NH' . . . 52208 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 . . 52208 1 2 $software_2 . . 52208 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 6 6 LYS H H 1 8.467 0.02 . 1 . . . . . 6 LYS HN . 52208 1 2 . 1 . 1 6 6 LYS N N 15 122.693 0.10 . 1 . . . . . 6 LYS N . 52208 1 3 . 1 . 1 8 8 PRO CA C 13 62.471 0.10 . 1 . . . . . 8 PRO CA . 52208 1 4 . 1 . 1 8 8 PRO CB C 13 32.254 0.10 . 1 . . . . . 8 PRO CB . 52208 1 5 . 1 . 1 9 9 LEU H H 1 8.022 0.02 . 1 . . . . . 9 LEU HN . 52208 1 6 . 1 . 1 9 9 LEU CA C 13 54.877 0.10 . 1 . . . . . 9 LEU CA . 52208 1 7 . 1 . 1 9 9 LEU CB C 13 43.791 0.10 . 1 . . . . . 9 LEU CB . 52208 1 8 . 1 . 1 9 9 LEU N N 15 121.775 0.10 . 1 . . . . . 9 LEU N . 52208 1 9 . 1 . 1 10 10 SER H H 1 7.966 0.02 . 1 . . . . . 10 SER HN . 52208 1 10 . 1 . 1 10 10 SER CA C 13 57.145 0.10 . 1 . . . . . 10 SER CA . 52208 1 11 . 1 . 1 10 10 SER CB C 13 66.003 0.10 . 1 . . . . . 10 SER CB . 52208 1 12 . 1 . 1 10 10 SER N N 15 114.871 0.10 . 1 . . . . . 10 SER N . 52208 1 13 . 1 . 1 11 11 ALA H H 1 8.948 0.02 . 1 . . . . . 11 ALA HN . 52208 1 14 . 1 . 1 11 11 ALA CA C 13 56.652 0.10 . 1 . . . . . 11 ALA CA . 52208 1 15 . 1 . 1 11 11 ALA CB C 13 18.913 0.10 . 1 . . . . . 11 ALA CB . 52208 1 16 . 1 . 1 11 11 ALA N N 15 122.298 0.10 . 1 . . . . . 11 ALA N . 52208 1 17 . 1 . 1 12 12 PHE H H 1 8.150 0.02 . 1 . . . . . 12 PHE HN . 52208 1 18 . 1 . 1 12 12 PHE CA C 13 59.622 0.10 . 1 . . . . . 12 PHE CA . 52208 1 19 . 1 . 1 12 12 PHE CB C 13 39.330 0.10 . 1 . . . . . 12 PHE CB . 52208 1 20 . 1 . 1 12 12 PHE N N 15 114.859 0.10 . 1 . . . . . 12 PHE N . 52208 1 21 . 1 . 1 13 13 MET H H 1 7.438 0.02 . 1 . . . . . 13 MET HN . 52208 1 22 . 1 . 1 13 13 MET CA C 13 57.037 0.10 . 1 . . . . . 13 MET CA . 52208 1 23 . 1 . 1 13 13 MET CB C 13 31.864 0.10 . 1 . . . . . 13 MET CB . 52208 1 24 . 1 . 1 13 13 MET N N 15 116.857 0.10 . 1 . . . . . 13 MET N . 52208 1 25 . 1 . 1 14 14 LEU H H 1 8.520 0.02 . 1 . . . . . 14 LEU HN . 52208 1 26 . 1 . 1 14 14 LEU CA C 13 58.523 0.10 . 1 . . . . . 14 LEU CA . 52208 1 27 . 1 . 1 14 14 LEU CB C 13 42.908 0.10 . 1 . . . . . 14 LEU CB . 52208 1 28 . 1 . 1 14 14 LEU N N 15 120.818 0.10 . 1 . . . . . 14 LEU N . 52208 1 29 . 1 . 1 15 15 TRP H H 1 8.000 0.02 . 1 . . . . . 15 TRP HN . 52208 1 30 . 1 . 1 15 15 TRP CA C 13 61.640 0.10 . 1 . . . . . 15 TRP CA . 52208 1 31 . 1 . 1 15 15 TRP N N 15 122.297 0.10 . 1 . . . . . 15 TRP N . 52208 1 32 . 1 . 1 16 16 LEU H H 1 8.981 0.02 . 1 . . . . . 16 LEU HN . 52208 1 33 . 1 . 1 16 16 LEU CA C 13 57.714 0.10 . 1 . . . . . 16 LEU CA . 52208 1 34 . 1 . 1 16 16 LEU CB C 13 40.506 0.10 . 1 . . . . . 16 LEU CB . 52208 1 35 . 1 . 1 16 16 LEU N N 15 123.081 0.10 . 1 . . . . . 16 LEU N . 52208 1 36 . 1 . 1 17 17 ASN H H 1 7.812 0.02 . 1 . . . . . 17 ASN HN . 52208 1 37 . 1 . 1 17 17 ASN CA C 13 55.845 0.10 . 1 . . . . . 17 ASN CA . 52208 1 38 . 1 . 1 17 17 ASN CB C 13 37.672 0.10 . 1 . . . . . 17 ASN CB . 52208 1 39 . 1 . 1 17 17 ASN N N 15 114.827 0.10 . 1 . . . . . 17 ASN N . 52208 1 40 . 1 . 1 18 18 SER H H 1 7.171 0.02 . 1 . . . . . 18 SER HN . 52208 1 41 . 1 . 1 18 18 SER CA C 13 60.714 0.10 . 1 . . . . . 18 SER CA . 52208 1 42 . 1 . 1 18 18 SER CB C 13 64.029 0.10 . 1 . . . . . 18 SER CB . 52208 1 43 . 1 . 1 18 18 SER N N 15 116.227 0.10 . 1 . . . . . 18 SER N . 52208 1 44 . 1 . 1 19 19 ALA H H 1 7.400 0.02 . 1 . . . . . 19 ALA HN . 52208 1 45 . 1 . 1 19 19 ALA CA C 13 52.940 0.10 . 1 . . . . . 19 ALA CA . 52208 1 46 . 1 . 1 19 19 ALA CB C 13 20.067 0.10 . 1 . . . . . 19 ALA CB . 52208 1 47 . 1 . 1 19 19 ALA N N 15 124.261 0.10 . 1 . . . . . 19 ALA N . 52208 1 48 . 1 . 1 20 20 ARG H H 1 7.705 0.02 . 1 . . . . . 20 ARG HN . 52208 1 49 . 1 . 1 20 20 ARG CA C 13 61.654 0.10 . 1 . . . . . 20 ARG CA . 52208 1 50 . 1 . 1 20 20 ARG CB C 13 30.593 0.10 . 1 . . . . . 20 ARG CB . 52208 1 51 . 1 . 1 20 20 ARG N N 15 119.749 0.10 . 1 . . . . . 20 ARG N . 52208 1 52 . 1 . 1 21 21 GLU H H 1 8.392 0.02 . 1 . . . . . 21 GLU HN . 52208 1 53 . 1 . 1 21 21 GLU CA C 13 59.958 0.10 . 1 . . . . . 21 GLU CA . 52208 1 54 . 1 . 1 21 21 GLU CB C 13 28.973 0.10 . 1 . . . . . 21 GLU CB . 52208 1 55 . 1 . 1 21 21 GLU N N 15 116.778 0.10 . 1 . . . . . 21 GLU N . 52208 1 56 . 1 . 1 22 22 SER H H 1 8.050 0.02 . 1 . . . . . 22 SER HN . 52208 1 57 . 1 . 1 22 22 SER CA C 13 62.163 0.10 . 1 . . . . . 22 SER CA . 52208 1 58 . 1 . 1 22 22 SER CB C 13 62.986 0.10 . 1 . . . . . 22 SER CB . 52208 1 59 . 1 . 1 22 22 SER N N 15 117.219 0.10 . 1 . . . . . 22 SER N . 52208 1 60 . 1 . 1 23 23 ILE H H 1 8.096 0.02 . 1 . . . . . 23 ILE HN . 52208 1 61 . 1 . 1 23 23 ILE CA C 13 65.978 0.10 . 1 . . . . . 23 ILE CA . 52208 1 62 . 1 . 1 23 23 ILE CB C 13 38.767 0.10 . 1 . . . . . 23 ILE CB . 52208 1 63 . 1 . 1 23 23 ILE N N 15 122.945 0.10 . 1 . . . . . 23 ILE N . 52208 1 64 . 1 . 1 24 24 LYS H H 1 7.978 0.02 . 1 . . . . . 24 LYS HN . 52208 1 65 . 1 . 1 24 24 LYS CA C 13 60.059 0.10 . 1 . . . . . 24 LYS CA . 52208 1 66 . 1 . 1 24 24 LYS CB C 13 32.577 0.10 . 1 . . . . . 24 LYS CB . 52208 1 67 . 1 . 1 24 24 LYS N N 15 118.576 0.10 . 1 . . . . . 24 LYS N . 52208 1 68 . 1 . 1 25 25 ARG H H 1 7.932 0.02 . 1 . . . . . 25 ARG HN . 52208 1 69 . 1 . 1 25 25 ARG CA C 13 59.336 0.10 . 1 . . . . . 25 ARG CA . 52208 1 70 . 1 . 1 25 25 ARG CB C 13 30.726 0.10 . 1 . . . . . 25 ARG CB . 52208 1 71 . 1 . 1 25 25 ARG N N 15 118.364 0.10 . 1 . . . . . 25 ARG N . 52208 1 72 . 1 . 1 26 26 GLU H H 1 7.805 0.02 . 1 . . . . . 26 GLU HN . 52208 1 73 . 1 . 1 26 26 GLU CA C 13 57.552 0.10 . 1 . . . . . 26 GLU CA . 52208 1 74 . 1 . 1 26 26 GLU CB C 13 30.741 0.10 . 1 . . . . . 26 GLU CB . 52208 1 75 . 1 . 1 26 26 GLU N N 15 114.914 0.10 . 1 . . . . . 26 GLU N . 52208 1 76 . 1 . 1 27 27 ASN H H 1 7.273 0.02 . 1 . . . . . 27 ASN HN . 52208 1 77 . 1 . 1 27 27 ASN CA C 13 51.296 0.10 . 1 . . . . . 27 ASN CA . 52208 1 78 . 1 . 1 27 27 ASN CB C 13 40.969 0.10 . 1 . . . . . 27 ASN CB . 52208 1 79 . 1 . 1 27 27 ASN N N 15 116.492 0.10 . 1 . . . . . 27 ASN N . 52208 1 80 . 1 . 1 28 28 PRO CA C 13 64.562 0.10 . 1 . . . . . 28 PRO CA . 52208 1 81 . 1 . 1 28 28 PRO CB C 13 31.937 0.10 . 1 . . . . . 28 PRO CB . 52208 1 82 . 1 . 1 29 29 GLY H H 1 8.702 0.02 . 1 . . . . . 29 GLY HN . 52208 1 83 . 1 . 1 29 29 GLY CA C 13 45.657 0.10 . 1 . . . . . 29 GLY CA . 52208 1 84 . 1 . 1 29 29 GLY N N 15 110.975 0.10 . 1 . . . . . 29 GLY N . 52208 1 85 . 1 . 1 30 30 ILE H H 1 7.783 0.02 . 1 . . . . . 30 ILE HN . 52208 1 86 . 1 . 1 30 30 ILE CA C 13 62.473 0.10 . 1 . . . . . 30 ILE CA . 52208 1 87 . 1 . 1 30 30 ILE CB C 13 38.774 0.10 . 1 . . . . . 30 ILE CB . 52208 1 88 . 1 . 1 30 30 ILE N N 15 120.800 0.10 . 1 . . . . . 30 ILE N . 52208 1 89 . 1 . 1 31 31 LYS H H 1 8.571 0.02 . 1 . . . . . 31 LYS HN . 52208 1 90 . 1 . 1 31 31 LYS CA C 13 56.272 0.10 . 1 . . . . . 31 LYS CA . 52208 1 91 . 1 . 1 31 31 LYS CB C 13 34.239 0.10 . 1 . . . . . 31 LYS CB . 52208 1 92 . 1 . 1 31 31 LYS N N 15 125.693 0.10 . 1 . . . . . 31 LYS N . 52208 1 93 . 1 . 1 32 32 VAL H H 1 8.758 0.02 . 1 . . . . . 32 VAL HN . 52208 1 94 . 1 . 1 32 32 VAL CA C 13 66.823 0.10 . 1 . . . . . 32 VAL CA . 52208 1 95 . 1 . 1 32 32 VAL CB C 13 31.969 0.10 . 1 . . . . . 32 VAL CB . 52208 1 96 . 1 . 1 32 32 VAL N N 15 121.076 0.10 . 1 . . . . . 32 VAL N . 52208 1 97 . 1 . 1 33 33 THR H H 1 7.549 0.02 . 1 . . . . . 33 THR HN . 52208 1 98 . 1 . 1 33 33 THR CA C 13 64.055 0.10 . 1 . . . . . 33 THR CA . 52208 1 99 . 1 . 1 33 33 THR CB C 13 68.645 0.10 . 1 . . . . . 33 THR CB . 52208 1 100 . 1 . 1 33 33 THR N N 15 108.867 0.10 . 1 . . . . . 33 THR N . 52208 1 101 . 1 . 1 34 34 GLU H H 1 7.584 0.02 . 1 . . . . . 34 GLU HN . 52208 1 102 . 1 . 1 34 34 GLU CA C 13 57.374 0.10 . 1 . . . . . 34 GLU CA . 52208 1 103 . 1 . 1 34 34 GLU CB C 13 30.733 0.10 . 1 . . . . . 34 GLU CB . 52208 1 104 . 1 . 1 34 34 GLU N N 15 120.573 0.10 . 1 . . . . . 34 GLU N . 52208 1 105 . 1 . 1 35 35 VAL H H 1 7.623 0.02 . 1 . . . . . 35 VAL HN . 52208 1 106 . 1 . 1 35 35 VAL CA C 13 67.613 0.10 . 1 . . . . . 35 VAL CA . 52208 1 107 . 1 . 1 35 35 VAL CB C 13 31.921 0.10 . 1 . . . . . 35 VAL CB . 52208 1 108 . 1 . 1 35 35 VAL N N 15 122.264 0.10 . 1 . . . . . 35 VAL N . 52208 1 109 . 1 . 1 38 38 ARG CA C 13 58.089 0.10 . 1 . . . . . 38 ARG CA . 52208 1 110 . 1 . 1 38 38 ARG CB C 13 29.680 0.10 . 1 . . . . . 38 ARG CB . 52208 1 111 . 1 . 1 39 39 GLY H H 1 9.294 0.02 . 1 . . . . . 39 GLY HN . 52208 1 112 . 1 . 1 39 39 GLY CA C 13 48.060 0.10 . 1 . . . . . 39 GLY CA . 52208 1 113 . 1 . 1 39 39 GLY N N 15 106.286 0.10 . 1 . . . . . 39 GLY N . 52208 1 114 . 1 . 1 40 40 GLY H H 1 8.628 0.02 . 1 . . . . . 40 GLY HN . 52208 1 115 . 1 . 1 40 40 GLY CA C 13 48.309 0.10 . 1 . . . . . 40 GLY CA . 52208 1 116 . 1 . 1 40 40 GLY N N 15 109.427 0.10 . 1 . . . . . 40 GLY N . 52208 1 117 . 1 . 1 41 41 GLU H H 1 7.533 0.02 . 1 . . . . . 41 GLU HN . 52208 1 118 . 1 . 1 41 41 GLU CA C 13 59.619 0.10 . 1 . . . . . 41 GLU CA . 52208 1 119 . 1 . 1 41 41 GLU CB C 13 30.062 0.10 . 1 . . . . . 41 GLU CB . 52208 1 120 . 1 . 1 41 41 GLU N N 15 121.030 0.10 . 1 . . . . . 41 GLU N . 52208 1 121 . 1 . 1 42 42 LEU H H 1 8.017 0.02 . 1 . . . . . 42 LEU HN . 52208 1 122 . 1 . 1 42 42 LEU CA C 13 58.128 0.10 . 1 . . . . . 42 LEU CA . 52208 1 123 . 1 . 1 42 42 LEU CB C 13 42.912 0.10 . 1 . . . . . 42 LEU CB . 52208 1 124 . 1 . 1 42 42 LEU N N 15 120.982 0.10 . 1 . . . . . 42 LEU N . 52208 1 125 . 1 . 1 43 43 TRP H H 1 8.906 0.02 . 1 . . . . . 43 TRP HN . 52208 1 126 . 1 . 1 43 43 TRP CA C 13 59.721 0.10 . 1 . . . . . 43 TRP CA . 52208 1 127 . 1 . 1 43 43 TRP CB C 13 30.927 0.10 . 1 . . . . . 43 TRP CB . 52208 1 128 . 1 . 1 43 43 TRP N N 15 121.355 0.10 . 1 . . . . . 43 TRP N . 52208 1 129 . 1 . 1 44 44 ARG H H 1 7.926 0.02 . 1 . . . . . 44 ARG HN . 52208 1 130 . 1 . 1 44 44 ARG CA C 13 59.653 0.10 . 1 . . . . . 44 ARG CA . 52208 1 131 . 1 . 1 44 44 ARG CB C 13 30.463 0.10 . 1 . . . . . 44 ARG CB . 52208 1 132 . 1 . 1 44 44 ARG N N 15 116.350 0.10 . 1 . . . . . 44 ARG N . 52208 1 133 . 1 . 1 45 45 ALA H H 1 7.018 0.02 . 1 . . . . . 45 ALA HN . 52208 1 134 . 1 . 1 45 45 ALA CA C 13 52.514 0.10 . 1 . . . . . 45 ALA CA . 52208 1 135 . 1 . 1 45 45 ALA CB C 13 19.699 0.10 . 1 . . . . . 45 ALA CB . 52208 1 136 . 1 . 1 45 45 ALA N N 15 117.872 0.10 . 1 . . . . . 45 ALA N . 52208 1 137 . 1 . 1 46 46 MET H H 1 7.071 0.02 . 1 . . . . . 46 MET HN . 52208 1 138 . 1 . 1 46 46 MET CA C 13 56.825 0.10 . 1 . . . . . 46 MET CA . 52208 1 139 . 1 . 1 46 46 MET CB C 13 33.366 0.10 . 1 . . . . . 46 MET CB . 52208 1 140 . 1 . 1 46 46 MET N N 15 120.792 0.10 . 1 . . . . . 46 MET N . 52208 1 141 . 1 . 1 47 47 LYS H H 1 8.493 0.02 . 1 . . . . . 47 LYS HN . 52208 1 142 . 1 . 1 47 47 LYS CA C 13 58.858 0.10 . 1 . . . . . 47 LYS CA . 52208 1 143 . 1 . 1 47 47 LYS CB C 13 32.915 0.10 . 1 . . . . . 47 LYS CB . 52208 1 144 . 1 . 1 47 47 LYS N N 15 126.637 0.10 . 1 . . . . . 47 LYS N . 52208 1 145 . 1 . 1 48 48 ASP H H 1 8.133 0.02 . 1 . . . . . 48 ASP HN . 52208 1 146 . 1 . 1 48 48 ASP CA C 13 53.177 0.10 . 1 . . . . . 48 ASP CA . 52208 1 147 . 1 . 1 48 48 ASP CB C 13 41.423 0.10 . 1 . . . . . 48 ASP CB . 52208 1 148 . 1 . 1 48 48 ASP N N 15 116.682 0.10 . 1 . . . . . 48 ASP N . 52208 1 149 . 1 . 1 49 49 LYS H H 1 8.745 0.02 . 1 . . . . . 49 LYS HN . 52208 1 150 . 1 . 1 49 49 LYS CA C 13 56.515 0.10 . 1 . . . . . 49 LYS CA . 52208 1 151 . 1 . 1 49 49 LYS CB C 13 33.410 0.10 . 1 . . . . . 49 LYS CB . 52208 1 152 . 1 . 1 49 49 LYS N N 15 125.377 0.10 . 1 . . . . . 49 LYS N . 52208 1 153 . 1 . 1 50 50 SER H H 1 8.447 0.02 . 1 . . . . . 50 SER HN . 52208 1 154 . 1 . 1 50 50 SER N N 15 117.431 0.10 . 1 . . . . . 50 SER N . 52208 1 155 . 1 . 1 51 51 GLU H H 1 9.026 0.02 . 1 . . . . . 51 GLU HN . 52208 1 156 . 1 . 1 51 51 GLU CA C 13 59.765 0.10 . 1 . . . . . 51 GLU CA . 52208 1 157 . 1 . 1 51 51 GLU CB C 13 29.755 0.10 . 1 . . . . . 51 GLU CB . 52208 1 158 . 1 . 1 51 51 GLU N N 15 124.247 0.10 . 1 . . . . . 51 GLU N . 52208 1 159 . 1 . 1 52 52 TRP H H 1 6.930 0.02 . 1 . . . . . 52 TRP HN . 52208 1 160 . 1 . 1 52 52 TRP CA C 13 59.429 0.10 . 1 . . . . . 52 TRP CA . 52208 1 161 . 1 . 1 52 52 TRP CB C 13 30.365 0.10 . 1 . . . . . 52 TRP CB . 52208 1 162 . 1 . 1 52 52 TRP N N 15 120.951 0.10 . 1 . . . . . 52 TRP N . 52208 1 163 . 1 . 1 53 53 GLU H H 1 8.493 0.02 . 1 . . . . . 53 GLU HN . 52208 1 164 . 1 . 1 53 53 GLU CA C 13 60.119 0.10 . 1 . . . . . 53 GLU CA . 52208 1 165 . 1 . 1 53 53 GLU CB C 13 29.743 0.10 . 1 . . . . . 53 GLU CB . 52208 1 166 . 1 . 1 53 53 GLU N N 15 119.474 0.10 . 1 . . . . . 53 GLU N . 52208 1 167 . 1 . 1 54 54 ALA H H 1 8.351 0.02 . 1 . . . . . 54 ALA HN . 52208 1 168 . 1 . 1 54 54 ALA CA C 13 55.631 0.10 . 1 . . . . . 54 ALA CA . 52208 1 169 . 1 . 1 54 54 ALA CB C 13 18.192 0.10 . 1 . . . . . 54 ALA CB . 52208 1 170 . 1 . 1 54 54 ALA N N 15 122.645 0.10 . 1 . . . . . 54 ALA N . 52208 1 171 . 1 . 1 55 55 LYS H H 1 7.783 0.02 . 1 . . . . . 55 LYS HN . 52208 1 172 . 1 . 1 55 55 LYS CA C 13 60.422 0.10 . 1 . . . . . 55 LYS CA . 52208 1 173 . 1 . 1 55 55 LYS CB C 13 33.702 0.10 . 1 . . . . . 55 LYS CB . 52208 1 174 . 1 . 1 55 55 LYS N N 15 119.472 0.10 . 1 . . . . . 55 LYS N . 52208 1 175 . 1 . 1 56 56 ALA H H 1 8.528 0.02 . 1 . . . . . 56 ALA HN . 52208 1 176 . 1 . 1 56 56 ALA CA C 13 55.442 0.10 . 1 . . . . . 56 ALA CA . 52208 1 177 . 1 . 1 56 56 ALA CB C 13 18.450 0.10 . 1 . . . . . 56 ALA CB . 52208 1 178 . 1 . 1 56 56 ALA N N 15 123.183 0.10 . 1 . . . . . 56 ALA N . 52208 1 179 . 1 . 1 57 57 ALA H H 1 8.267 0.02 . 1 . . . . . 57 ALA HN . 52208 1 180 . 1 . 1 57 57 ALA CA C 13 55.627 0.10 . 1 . . . . . 57 ALA CA . 52208 1 181 . 1 . 1 57 57 ALA CB C 13 18.224 0.10 . 1 . . . . . 57 ALA CB . 52208 1 182 . 1 . 1 57 57 ALA N N 15 123.011 0.10 . 1 . . . . . 57 ALA N . 52208 1 183 . 1 . 1 58 58 LYS H H 1 7.839 0.02 . 1 . . . . . 58 LYS HN . 52208 1 184 . 1 . 1 58 58 LYS CA C 13 59.249 0.10 . 1 . . . . . 58 LYS CA . 52208 1 185 . 1 . 1 58 58 LYS CB C 13 32.549 0.10 . 1 . . . . . 58 LYS CB . 52208 1 186 . 1 . 1 58 58 LYS N N 15 119.774 0.10 . 1 . . . . . 58 LYS N . 52208 1 187 . 1 . 1 59 59 ALA H H 1 7.954 0.02 . 1 . . . . . 59 ALA HN . 52208 1 188 . 1 . 1 59 59 ALA CA C 13 55.347 0.10 . 1 . . . . . 59 ALA CA . 52208 1 189 . 1 . 1 59 59 ALA CB C 13 18.354 0.10 . 1 . . . . . 59 ALA CB . 52208 1 190 . 1 . 1 59 59 ALA N N 15 120.250 0.10 . 1 . . . . . 59 ALA N . 52208 1 191 . 1 . 1 60 60 LYS H H 1 8.178 0.02 . 1 . . . . . 60 LYS HN . 52208 1 192 . 1 . 1 60 60 LYS CA C 13 60.017 0.10 . 1 . . . . . 60 LYS CA . 52208 1 193 . 1 . 1 60 60 LYS CB C 13 32.348 0.10 . 1 . . . . . 60 LYS CB . 52208 1 194 . 1 . 1 60 60 LYS N N 15 121.200 0.10 . 1 . . . . . 60 LYS N . 52208 1 195 . 1 . 1 61 61 ASP H H 1 8.115 0.02 . 1 . . . . . 61 ASP HN . 52208 1 196 . 1 . 1 61 61 ASP CA C 13 58.241 0.10 . 1 . . . . . 61 ASP CA . 52208 1 197 . 1 . 1 61 61 ASP CB C 13 41.141 0.10 . 1 . . . . . 61 ASP CB . 52208 1 198 . 1 . 1 61 61 ASP N N 15 120.959 0.10 . 1 . . . . . 61 ASP N . 52208 1 199 . 1 . 1 62 62 ASP H H 1 8.599 0.02 . 1 . . . . . 62 ASP HN . 52208 1 200 . 1 . 1 62 62 ASP CA C 13 57.774 0.10 . 1 . . . . . 62 ASP CA . 52208 1 201 . 1 . 1 62 62 ASP CB C 13 40.696 0.10 . 1 . . . . . 62 ASP CB . 52208 1 202 . 1 . 1 62 62 ASP N N 15 119.274 0.10 . 1 . . . . . 62 ASP N . 52208 1 203 . 1 . 1 63 63 TYR H H 1 8.085 0.02 . 1 . . . . . 63 TYR HN . 52208 1 204 . 1 . 1 63 63 TYR CA C 13 61.727 0.10 . 1 . . . . . 63 TYR CA . 52208 1 205 . 1 . 1 63 63 TYR CB C 13 38.963 0.10 . 1 . . . . . 63 TYR CB . 52208 1 206 . 1 . 1 63 63 TYR N N 15 123.001 0.10 . 1 . . . . . 63 TYR N . 52208 1 207 . 1 . 1 64 64 ASP H H 1 8.866 0.02 . 1 . . . . . 64 ASP HN . 52208 1 208 . 1 . 1 64 64 ASP CA C 13 57.756 0.10 . 1 . . . . . 64 ASP CA . 52208 1 209 . 1 . 1 64 64 ASP CB C 13 40.421 0.10 . 1 . . . . . 64 ASP CB . 52208 1 210 . 1 . 1 64 64 ASP N N 15 120.233 0.10 . 1 . . . . . 64 ASP N . 52208 1 211 . 1 . 1 65 65 ARG H H 1 7.880 0.02 . 1 . . . . . 65 ARG HN . 52208 1 212 . 1 . 1 65 65 ARG CA C 13 59.556 0.10 . 1 . . . . . 65 ARG CA . 52208 1 213 . 1 . 1 65 65 ARG CB C 13 30.583 0.10 . 1 . . . . . 65 ARG CB . 52208 1 214 . 1 . 1 65 65 ARG N N 15 118.769 0.10 . 1 . . . . . 65 ARG N . 52208 1 215 . 1 . 1 66 66 ALA H H 1 7.937 0.02 . 1 . . . . . 66 ALA HN . 52208 1 216 . 1 . 1 66 66 ALA CA C 13 55.066 0.10 . 1 . . . . . 66 ALA CA . 52208 1 217 . 1 . 1 66 66 ALA CB C 13 18.912 0.10 . 1 . . . . . 66 ALA CB . 52208 1 218 . 1 . 1 66 66 ALA N N 15 122.763 0.10 . 1 . . . . . 66 ALA N . 52208 1 219 . 1 . 1 67 67 VAL H H 1 8.556 0.02 . 1 . . . . . 67 VAL HN . 52208 1 220 . 1 . 1 67 67 VAL CA C 13 66.274 0.10 . 1 . . . . . 67 VAL CA . 52208 1 221 . 1 . 1 67 67 VAL CB C 13 32.027 0.10 . 1 . . . . . 67 VAL CB . 52208 1 222 . 1 . 1 67 67 VAL N N 15 118.872 0.10 . 1 . . . . . 67 VAL N . 52208 1 223 . 1 . 1 68 68 LYS H H 1 7.506 0.02 . 1 . . . . . 68 LYS HN . 52208 1 224 . 1 . 1 68 68 LYS CA C 13 58.971 0.10 . 1 . . . . . 68 LYS CA . 52208 1 225 . 1 . 1 68 68 LYS CB C 13 32.668 0.10 . 1 . . . . . 68 LYS CB . 52208 1 226 . 1 . 1 68 68 LYS N N 15 120.285 0.10 . 1 . . . . . 68 LYS N . 52208 1 227 . 1 . 1 69 69 GLU H H 1 7.832 0.02 . 1 . . . . . 69 GLU HN . 52208 1 228 . 1 . 1 69 69 GLU CA C 13 58.483 0.10 . 1 . . . . . 69 GLU CA . 52208 1 229 . 1 . 1 69 69 GLU CB C 13 30.188 0.10 . 1 . . . . . 69 GLU CB . 52208 1 230 . 1 . 1 69 69 GLU N N 15 117.890 0.10 . 1 . . . . . 69 GLU N . 52208 1 231 . 1 . 1 70 70 PHE H H 1 8.028 0.02 . 1 . . . . . 70 PHE HN . 52208 1 232 . 1 . 1 70 70 PHE CA C 13 60.991 0.10 . 1 . . . . . 70 PHE CA . 52208 1 233 . 1 . 1 70 70 PHE CB C 13 39.896 0.10 . 1 . . . . . 70 PHE CB . 52208 1 234 . 1 . 1 70 70 PHE N N 15 119.679 0.10 . 1 . . . . . 70 PHE N . 52208 1 235 . 1 . 1 71 71 GLU H H 1 8.509 0.02 . 1 . . . . . 71 GLU HN . 52208 1 236 . 1 . 1 71 71 GLU CA C 13 58.857 0.10 . 1 . . . . . 71 GLU CA . 52208 1 237 . 1 . 1 71 71 GLU CB C 13 29.967 0.10 . 1 . . . . . 71 GLU CB . 52208 1 238 . 1 . 1 71 71 GLU N N 15 118.881 0.10 . 1 . . . . . 71 GLU N . 52208 1 239 . 1 . 1 72 72 ALA H H 1 7.896 0.02 . 1 . . . . . 72 ALA HN . 52208 1 240 . 1 . 1 72 72 ALA CA C 13 54.420 0.10 . 1 . . . . . 72 ALA CA . 52208 1 241 . 1 . 1 72 72 ALA CB C 13 18.935 0.10 . 1 . . . . . 72 ALA CB . 52208 1 242 . 1 . 1 72 72 ALA N N 15 122.381 0.10 . 1 . . . . . 72 ALA N . 52208 1 243 . 1 . 1 73 73 ASN H H 1 7.800 0.02 . 1 . . . . . 73 ASN HN . 52208 1 244 . 1 . 1 73 73 ASN CA C 13 53.707 0.10 . 1 . . . . . 73 ASN CA . 52208 1 245 . 1 . 1 73 73 ASN CB C 13 39.403 0.10 . 1 . . . . . 73 ASN CB . 52208 1 246 . 1 . 1 73 73 ASN N N 15 114.923 0.10 . 1 . . . . . 73 ASN N . 52208 1 247 . 1 . 1 74 74 GLY H H 1 7.934 0.02 . 1 . . . . . 74 GLY HN . 52208 1 248 . 1 . 1 74 74 GLY CA C 13 46.005 0.10 . 1 . . . . . 74 GLY CA . 52208 1 249 . 1 . 1 74 74 GLY N N 15 107.878 0.10 . 1 . . . . . 74 GLY N . 52208 1 250 . 1 . 1 75 75 GLY H H 1 8.046 0.02 . 1 . . . . . 75 GLY HN . 52208 1 251 . 1 . 1 75 75 GLY CA C 13 45.724 0.10 . 1 . . . . . 75 GLY CA . 52208 1 252 . 1 . 1 75 75 GLY N N 15 108.494 0.10 . 1 . . . . . 75 GLY N . 52208 1 253 . 1 . 1 76 76 SER H H 1 8.236 0.02 . 1 . . . . . 76 SER HN . 52208 1 254 . 1 . 1 76 76 SER CA C 13 58.787 0.10 . 1 . . . . . 76 SER CA . 52208 1 255 . 1 . 1 76 76 SER CB C 13 64.444 0.10 . 1 . . . . . 76 SER CB . 52208 1 256 . 1 . 1 76 76 SER N N 15 115.614 0.10 . 1 . . . . . 76 SER N . 52208 1 257 . 1 . 1 77 77 SER H H 1 8.429 0.02 . 1 . . . . . 77 SER HN . 52208 1 258 . 1 . 1 77 77 SER CA C 13 58.880 0.10 . 1 . . . . . 77 SER CA . 52208 1 259 . 1 . 1 77 77 SER CB C 13 64.322 0.10 . 1 . . . . . 77 SER CB . 52208 1 260 . 1 . 1 77 77 SER N N 15 117.794 0.10 . 1 . . . . . 77 SER N . 52208 1 261 . 1 . 1 90 90 PRO CA C 13 63.361 0.10 . 1 . . . . . 90 PRO CA . 52208 1 262 . 1 . 1 90 90 PRO CB C 13 32.527 0.10 . 1 . . . . . 90 PRO CB . 52208 1 263 . 1 . 1 91 91 ALA H H 1 8.415 0.02 . 1 . . . . . 91 ALA HN . 52208 1 264 . 1 . 1 91 91 ALA CA C 13 52.661 0.10 . 1 . . . . . 91 ALA CA . 52208 1 265 . 1 . 1 91 91 ALA CB C 13 19.729 0.10 . 1 . . . . . 91 ALA CB . 52208 1 266 . 1 . 1 91 91 ALA N N 15 124.629 0.10 . 1 . . . . . 91 ALA N . 52208 1 267 . 1 . 1 94 94 VAL CA C 13 62.407 0.10 . 1 . . . . . 94 VAL CA . 52208 1 268 . 1 . 1 94 94 VAL CB C 13 33.078 0.10 . 1 . . . . . 94 VAL CB . 52208 1 269 . 1 . 1 95 95 ALA H H 1 8.387 0.02 . 1 . . . . . 95 ALA HN . 52208 1 270 . 1 . 1 95 95 ALA CA C 13 52.687 0.10 . 1 . . . . . 95 ALA CA . 52208 1 271 . 1 . 1 95 95 ALA CB C 13 19.727 0.10 . 1 . . . . . 95 ALA CB . 52208 1 272 . 1 . 1 95 95 ALA N N 15 127.960 0.10 . 1 . . . . . 95 ALA N . 52208 1 273 . 1 . 1 100 100 LYS CA C 13 57.227 0.10 . 1 . . . . . 100 LYS CA . 52208 1 274 . 1 . 1 100 100 LYS CB C 13 33.245 0.10 . 1 . . . . . 100 LYS CB . 52208 1 275 . 1 . 1 101 101 GLU H H 1 8.468 0.02 . 1 . . . . . 101 GLU HN . 52208 1 276 . 1 . 1 101 101 GLU CA C 13 57.255 0.10 . 1 . . . . . 101 GLU CA . 52208 1 277 . 1 . 1 101 101 GLU CB C 13 30.595 0.10 . 1 . . . . . 101 GLU CB . 52208 1 278 . 1 . 1 101 101 GLU N N 15 120.850 0.10 . 1 . . . . . 101 GLU N . 52208 1 279 . 1 . 1 102 102 GLU H H 1 8.426 0.02 . 1 . . . . . 102 GLU HN . 52208 1 280 . 1 . 1 102 102 GLU CA C 13 57.350 0.10 . 1 . . . . . 102 GLU CA . 52208 1 281 . 1 . 1 102 102 GLU CB C 13 30.491 0.10 . 1 . . . . . 102 GLU CB . 52208 1 282 . 1 . 1 102 102 GLU N N 15 120.271 0.10 . 1 . . . . . 102 GLU N . 52208 1 283 . 1 . 1 103 103 SER H H 1 8.167 0.02 . 1 . . . . . 103 SER HN . 52208 1 284 . 1 . 1 103 103 SER CA C 13 58.625 0.10 . 1 . . . . . 103 SER CA . 52208 1 285 . 1 . 1 103 103 SER CB C 13 64.464 0.10 . 1 . . . . . 103 SER CB . 52208 1 286 . 1 . 1 103 103 SER N N 15 115.010 0.10 . 1 . . . . . 103 SER N . 52208 1 stop_ save_