data_53596 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53596 _Entry.Title ; 1H-15N backbone assignment of the free form of YB-1 refolded Cold Shock Domain. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-03-03 _Entry.Accession_date 2026-03-03 _Entry.Last_release_date 2026-03-03 _Entry.Original_release_date 2026-03-03 _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 . _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 Daniela Grasso . . . . 53596 2 Vinayakumar Gedi . . . . 53596 3 Andrea Bernini . . . . 53596 4 Filippo Prischi . . . . 53596 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53596 spectral_peak_list 1 53596 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 90 53596 '1H chemical shifts' 99 53596 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 . . 2026-03-09 . original BMRB . 53596 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53597 '1H-15N backbone assignment of the ssDNA-bound form of YB-1 refolded Cold Shock Domain.' 53596 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53596 _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 ; DNA Binding to the Cold Shock Domain of YB1 Enables its Phosphorylation by RSK4 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _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 Daniela Grasso . . . . 53596 1 2 Vinayakumar Gedi . . . . 53596 1 3 Andrea Bernini . . . . 53596 1 4 Filippo Prischi . . . . 53596 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53596 _Assembly.ID 1 _Assembly.Name 'Refolded Cold Shock domain' _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 'YB-1 rCSD' 1 $entity_1 . . yes native no no . . . 53596 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53596 _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 ; GPMDKKVIATKVLGTVKWFN VRNGYGFINRNDTKEDVFVH QTAIKKNNPRKYLRSVGDGE TVEFDVVEGEKGAEAANVTG PGGVPVQGSKYAA ; _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 93 _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 48 GLY . 53596 1 2 49 PRO . 53596 1 3 50 MET . 53596 1 4 51 ASP . 53596 1 5 52 LYS . 53596 1 6 53 LYS . 53596 1 7 54 VAL . 53596 1 8 55 ILE . 53596 1 9 56 ALA . 53596 1 10 57 THR . 53596 1 11 58 LYS . 53596 1 12 59 VAL . 53596 1 13 60 LEU . 53596 1 14 61 GLY . 53596 1 15 62 THR . 53596 1 16 63 VAL . 53596 1 17 64 LYS . 53596 1 18 65 TRP . 53596 1 19 66 PHE . 53596 1 20 67 ASN . 53596 1 21 68 VAL . 53596 1 22 69 ARG . 53596 1 23 70 ASN . 53596 1 24 71 GLY . 53596 1 25 72 TYR . 53596 1 26 73 GLY . 53596 1 27 74 PHE . 53596 1 28 75 ILE . 53596 1 29 76 ASN . 53596 1 30 77 ARG . 53596 1 31 78 ASN . 53596 1 32 79 ASP . 53596 1 33 80 THR . 53596 1 34 81 LYS . 53596 1 35 82 GLU . 53596 1 36 83 ASP . 53596 1 37 84 VAL . 53596 1 38 85 PHE . 53596 1 39 86 VAL . 53596 1 40 87 HIS . 53596 1 41 88 GLN . 53596 1 42 89 THR . 53596 1 43 90 ALA . 53596 1 44 91 ILE . 53596 1 45 92 LYS . 53596 1 46 93 LYS . 53596 1 47 94 ASN . 53596 1 48 95 ASN . 53596 1 49 96 PRO . 53596 1 50 97 ARG . 53596 1 51 98 LYS . 53596 1 52 99 TYR . 53596 1 53 100 LEU . 53596 1 54 101 ARG . 53596 1 55 102 SER . 53596 1 56 103 VAL . 53596 1 57 104 GLY . 53596 1 58 105 ASP . 53596 1 59 106 GLY . 53596 1 60 107 GLU . 53596 1 61 108 THR . 53596 1 62 109 VAL . 53596 1 63 110 GLU . 53596 1 64 111 PHE . 53596 1 65 112 ASP . 53596 1 66 113 VAL . 53596 1 67 114 VAL . 53596 1 68 115 GLU . 53596 1 69 116 GLY . 53596 1 70 117 GLU . 53596 1 71 118 LYS . 53596 1 72 119 GLY . 53596 1 73 120 ALA . 53596 1 74 121 GLU . 53596 1 75 122 ALA . 53596 1 76 123 ALA . 53596 1 77 124 ASN . 53596 1 78 125 VAL . 53596 1 79 126 THR . 53596 1 80 127 GLY . 53596 1 81 128 PRO . 53596 1 82 129 GLY . 53596 1 83 130 GLY . 53596 1 84 131 VAL . 53596 1 85 132 PRO . 53596 1 86 133 VAL . 53596 1 87 134 GLN . 53596 1 88 135 GLY . 53596 1 89 136 SER . 53596 1 90 137 LYS . 53596 1 91 138 TYR . 53596 1 92 139 ALA . 53596 1 93 140 ALA . 53596 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 . GLY 1 1 53596 1 . PRO 2 2 53596 1 . MET 3 3 53596 1 . ASP 4 4 53596 1 . LYS 5 5 53596 1 . LYS 6 6 53596 1 . VAL 7 7 53596 1 . ILE 8 8 53596 1 . ALA 9 9 53596 1 . THR 10 10 53596 1 . LYS 11 11 53596 1 . VAL 12 12 53596 1 . LEU 13 13 53596 1 . GLY 14 14 53596 1 . THR 15 15 53596 1 . VAL 16 16 53596 1 . LYS 17 17 53596 1 . TRP 18 18 53596 1 . PHE 19 19 53596 1 . ASN 20 20 53596 1 . VAL 21 21 53596 1 . ARG 22 22 53596 1 . ASN 23 23 53596 1 . GLY 24 24 53596 1 . TYR 25 25 53596 1 . GLY 26 26 53596 1 . PHE 27 27 53596 1 . ILE 28 28 53596 1 . ASN 29 29 53596 1 . ARG 30 30 53596 1 . ASN 31 31 53596 1 . ASP 32 32 53596 1 . THR 33 33 53596 1 . LYS 34 34 53596 1 . GLU 35 35 53596 1 . ASP 36 36 53596 1 . VAL 37 37 53596 1 . PHE 38 38 53596 1 . VAL 39 39 53596 1 . HIS 40 40 53596 1 . GLN 41 41 53596 1 . THR 42 42 53596 1 . ALA 43 43 53596 1 . ILE 44 44 53596 1 . LYS 45 45 53596 1 . LYS 46 46 53596 1 . ASN 47 47 53596 1 . ASN 48 48 53596 1 . PRO 49 49 53596 1 . ARG 50 50 53596 1 . LYS 51 51 53596 1 . TYR 52 52 53596 1 . LEU 53 53 53596 1 . ARG 54 54 53596 1 . SER 55 55 53596 1 . VAL 56 56 53596 1 . GLY 57 57 53596 1 . ASP 58 58 53596 1 . GLY 59 59 53596 1 . GLU 60 60 53596 1 . THR 61 61 53596 1 . VAL 62 62 53596 1 . GLU 63 63 53596 1 . PHE 64 64 53596 1 . ASP 65 65 53596 1 . VAL 66 66 53596 1 . VAL 67 67 53596 1 . GLU 68 68 53596 1 . GLY 69 69 53596 1 . GLU 70 70 53596 1 . LYS 71 71 53596 1 . GLY 72 72 53596 1 . ALA 73 73 53596 1 . GLU 74 74 53596 1 . ALA 75 75 53596 1 . ALA 76 76 53596 1 . ASN 77 77 53596 1 . VAL 78 78 53596 1 . THR 79 79 53596 1 . GLY 80 80 53596 1 . PRO 81 81 53596 1 . GLY 82 82 53596 1 . GLY 83 83 53596 1 . VAL 84 84 53596 1 . PRO 85 85 53596 1 . VAL 86 86 53596 1 . GLN 87 87 53596 1 . GLY 88 88 53596 1 . SER 89 89 53596 1 . LYS 90 90 53596 1 . TYR 91 91 53596 1 . ALA 92 92 53596 1 . ALA 93 93 53596 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 53596 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 53596 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 53596 _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 . . pETM14 . . . 53596 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53596 _Sample.ID 1 _Sample.Name 'YB1 rCSD' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '25 mM Tris-HCl pH 7.5, 50 mM NaCl and 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 'Refolded Cold Shock Domain' '[U-100% 15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 53596 1 2 Tris-HCl 'natural abundance' . . . . . . 25 . . mM . . . . 53596 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 53596 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 53596 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'YB1 rCSD (free form)' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.5 . pH 53596 1 pressure 1 . atm 53596 1 temperature 298 . K 53596 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53596 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53596 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 53596 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 53596 _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 . . . . . . . . . . . . . . . . . 53596 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 53596 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'YB1 rCSD' _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 na direct 1.0 . . . . . 53596 1 N 15 na nitrogen . . . . ppm 120 na direct 1.0 . . . . . 53596 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 53596 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'YB1 rCSD (free form)' _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' . . . 53596 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 . . 53596 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 4 4 ASP H H 1 7.961979521 0.007317578231 . 1 . . . . . 51 ASP H . 53596 1 2 . 1 . 1 4 4 ASP N N 15 121.383883 0.01388966464 . 1 . . . . . 51 ASP N . 53596 1 3 . 1 . 1 5 5 LYS H H 1 8.055594515 0.008573242323 . 1 . . . . . 52 LYS H . 53596 1 4 . 1 . 1 5 5 LYS N N 15 121.6590106 0.1067345376 . 1 . . . . . 52 LYS N . 53596 1 5 . 1 . 1 6 6 LYS H H 1 8.510621466 0.009846381577 . 1 . . . . . 53 LYS H . 53596 1 6 . 1 . 1 6 6 LYS N N 15 123.8209543 0.1654190535 . 1 . . . . . 53 LYS N . 53596 1 7 . 1 . 1 7 7 VAL H H 1 8.395869323 0.00871982282 . 1 . . . . . 54 VAL H . 53596 1 8 . 1 . 1 7 7 VAL N N 15 125.2223403 0.06788058379 . 1 . . . . . 54 VAL N . 53596 1 9 . 1 . 1 8 8 ILE H H 1 9.180821396 0.03165764374 . 1 . . . . . 55 ILE H . 53596 1 10 . 1 . 1 8 8 ILE N N 15 127.3884246 0.1686370897 . 1 . . . . . 55 ILE N . 53596 1 11 . 1 . 1 9 9 ALA H H 1 7.999414555 0.02562698832 . 1 . . . . . 56 ALA H . 53596 1 12 . 1 . 1 9 9 ALA N N 15 122.3758279 0.03521313614 . 1 . . . . . 56 ALA N . 53596 1 13 . 1 . 1 10 10 THR H H 1 8.257547584 0.006141238684 . 1 . . . . . 57 THR H . 53596 1 14 . 1 . 1 10 10 THR N N 15 112.8332398 0.04022764711 . 1 . . . . . 57 THR N . 53596 1 15 . 1 . 1 11 11 LYS H H 1 8.704459811 0.008383799173 . 1 . . . . . 58 LYS H . 53596 1 16 . 1 . 1 11 11 LYS N N 15 123.6486049 0.1154001019 . 1 . . . . . 58 LYS N . 53596 1 17 . 1 . 1 12 12 VAL H H 1 8.747427207 0.008798522883 . 1 . . . . . 59 VAL H . 53596 1 18 . 1 . 1 12 12 VAL N N 15 121.7767204 0.06134140722 . 1 . . . . . 59 VAL N . 53596 1 19 . 1 . 1 13 13 LEU H H 1 7.60089394 0.006094229838 . 1 . . . . . 60 LEU H . 53596 1 20 . 1 . 1 13 13 LEU N N 15 121.6551932 0.05664026336 . 1 . . . . . 60 LEU N . 53596 1 21 . 1 . 1 14 14 GLY H H 1 9.218929999 0.007046851573 . 1 . . . . . 61 GLY H . 53596 1 22 . 1 . 1 14 14 GLY N N 15 108.877588 0.02247038269 . 1 . . . . . 61 GLY N . 53596 1 23 . 1 . 1 15 15 THR H H 1 8.655204664 0.01011879727 . 1 . . . . . 62 THR H . 53596 1 24 . 1 . 1 15 15 THR N N 15 114.9606745 0.1904419675 . 1 . . . . . 62 THR N . 53596 1 25 . 1 . 1 16 16 VAL H H 1 9.033652249 0.0142923115 . 1 . . . . . 63 VAL H . 53596 1 26 . 1 . 1 16 16 VAL N N 15 128.7961746 0.1445778037 . 1 . . . . . 63 VAL N . 53596 1 27 . 1 . 1 17 17 LYS H H 1 8.929617817 0.01292472018 . 1 . . . . . 64 LYS H . 53596 1 28 . 1 . 1 17 17 LYS N N 15 134.4368907 0.3625367772 . 1 . . . . . 64 LYS N . 53596 1 29 . 1 . 1 18 18 TRP H H 1 7.163214766 . . 1 . . . . . 65 TRP H . 53596 1 30 . 1 . 1 18 18 TRP HE1 H 1 10.20338939 0.213137473 . 1 . . . . . 65 TRP HE1 . 53596 1 31 . 1 . 1 18 18 TRP N N 15 111.1864432 . . 1 . . . . . 65 TRP N . 53596 1 32 . 1 . 1 18 18 TRP NE1 N 15 129.6408675 . . 1 . . . . . 65 TRP NE1 . 53596 1 33 . 1 . 1 19 19 PHE H H 1 8.714680297 0.04741432966 . 1 . . . . . 66 PHE H . 53596 1 34 . 1 . 1 19 19 PHE N N 15 118.8981667 0.8520166623 . 1 . . . . . 66 PHE N . 53596 1 35 . 1 . 1 20 20 ASN H H 1 8.366128721 . . 1 . . . . . 67 ASN H . 53596 1 36 . 1 . 1 20 20 ASN HD21 H 1 7.5255233 . . 2 . . . . . 67 ASN HD21 . 53596 1 37 . 1 . 1 20 20 ASN HD22 H 1 7.986751666 0.6076007331 . 2 . . . . . 67 ASN HD22 . 53596 1 38 . 1 . 1 20 20 ASN N N 15 129.1252497 0.7577930856 . 1 . . . . . 67 ASN N . 53596 1 39 . 1 . 1 20 20 ASN ND2 N 15 113.3994098 0.1823132487 . 1 . . . . . 67 ASN ND2 . 53596 1 40 . 1 . 1 22 22 ARG H H 1 7.95701869 0.01264614811 . 1 . . . . . 69 ARG H . 53596 1 41 . 1 . 1 22 22 ARG N N 15 119.8872115 0.04961158097 . 1 . . . . . 69 ARG N . 53596 1 42 . 1 . 1 23 23 ASN H H 1 7.535189558 0.4516825562 . 1 . . . . . 70 ASN H . 53596 1 43 . 1 . 1 23 23 ASN HD21 H 1 7.079891892 . . 2 . . . . . 70 ASN HD21 . 53596 1 44 . 1 . 1 23 23 ASN HD22 H 1 6.868176416 . . 2 . . . . . 70 ASN HD22 . 53596 1 45 . 1 . 1 23 23 ASN N N 15 114.5897764 . . 1 . . . . . 70 ASN N . 53596 1 46 . 1 . 1 23 23 ASN ND2 N 15 110.3420014 0.01095987088 . 1 . . . . . 70 ASN ND2 . 53596 1 47 . 1 . 1 24 24 GLY H H 1 7.990496116 0.02799862492 . 1 . . . . . 71 GLY H . 53596 1 48 . 1 . 1 24 24 GLY N N 15 109.5396949 0.2604925515 . 1 . . . . . 71 GLY N . 53596 1 49 . 1 . 1 25 25 TYR H H 1 6.586374655 0.1779211455 . 1 . . . . . 72 TYR H . 53596 1 50 . 1 . 1 25 25 TYR N N 15 111.754576 0.6863270089 . 1 . . . . . 72 TYR N . 53596 1 51 . 1 . 1 26 26 GLY H H 1 7.973722233 0.0851021492 . 1 . . . . . 73 GLY H . 53596 1 52 . 1 . 1 26 26 GLY N N 15 105.9624934 . . 1 . . . . . 73 GLY N . 53596 1 53 . 1 . 1 27 27 PHE H H 1 7.49388061 0.004965052487 . 1 . . . . . 74 PHE H . 53596 1 54 . 1 . 1 27 27 PHE N N 15 114.474143 0.02435005806 . 1 . . . . . 74 PHE N . 53596 1 55 . 1 . 1 28 28 ILE H H 1 9.283195157 0.007951444489 . 1 . . . . . 75 ILE H . 53596 1 56 . 1 . 1 28 28 ILE N N 15 121.3519574 0.04516557515 . 1 . . . . . 75 ILE N . 53596 1 57 . 1 . 1 29 29 ASN H H 1 9.160051795 . . 1 . . . . . 76 ASN H . 53596 1 58 . 1 . 1 29 29 ASN HD21 H 1 8.282509971 . . 2 . . . . . 76 ASN HD21 . 53596 1 59 . 1 . 1 29 29 ASN HD22 H 1 5.995634521 . . 2 . . . . . 76 ASN HD22 . 53596 1 60 . 1 . 1 29 29 ASN N N 15 127.2179553 0.07310793176 . 1 . . . . . 76 ASN N . 53596 1 61 . 1 . 1 29 29 ASN ND2 N 15 111.6703834 0.01092674436 . 1 . . . . . 76 ASN ND2 . 53596 1 62 . 1 . 1 30 30 ARG H H 1 9.149177655 0.02900821372 . 1 . . . . . 77 ARG H . 53596 1 63 . 1 . 1 30 30 ARG N N 15 127.5537845 0.1044022695 . 1 . . . . . 77 ARG N . 53596 1 64 . 1 . 1 31 31 ASN H H 1 9.537667901 . . 1 . . . . . 78 ASN H . 53596 1 65 . 1 . 1 31 31 ASN HD21 H 1 7.430838734 . . 2 . . . . . 78 ASN HD21 . 53596 1 66 . 1 . 1 31 31 ASN HD22 H 1 6.806683933 . . 2 . . . . . 78 ASN HD22 . 53596 1 67 . 1 . 1 31 31 ASN N N 15 121.5681461 0.08336641008 . 1 . . . . . 78 ASN N . 53596 1 68 . 1 . 1 31 31 ASN ND2 N 15 108.7801678 0.004608915871 . 1 . . . . . 78 ASN ND2 . 53596 1 69 . 1 . 1 32 32 ASP H H 1 8.80409575 0.007650763637 . 1 . . . . . 79 ASP H . 53596 1 70 . 1 . 1 32 32 ASP N N 15 116.9069939 0.02236407802 . 1 . . . . . 79 ASP N . 53596 1 71 . 1 . 1 33 33 THR H H 1 8.619435597 0.00528135716 . 1 . . . . . 80 THR H . 53596 1 72 . 1 . 1 33 33 THR N N 15 109.6435477 0.01722385352 . 1 . . . . . 80 THR N . 53596 1 73 . 1 . 1 34 34 LYS H H 1 7.675285782 0.007971522578 . 1 . . . . . 81 LYS H . 53596 1 74 . 1 . 1 34 34 LYS N N 15 114.9095422 0.01414076363 . 1 . . . . . 81 LYS N . 53596 1 75 . 1 . 1 35 35 GLU H H 1 7.13413914 0.005130840423 . 1 . . . . . 82 GLU H . 53596 1 76 . 1 . 1 35 35 GLU N N 15 118.0706001 0.02960852335 . 1 . . . . . 82 GLU N . 53596 1 77 . 1 . 1 36 36 ASP H H 1 8.669884706 0.0228558211 . 1 . . . . . 83 ASP H . 53596 1 78 . 1 . 1 36 36 ASP N N 15 122.5471387 0.08562856355 . 1 . . . . . 83 ASP N . 53596 1 79 . 1 . 1 37 37 VAL H H 1 9.660322637 0.00672294891 . 1 . . . . . 84 VAL H . 53596 1 80 . 1 . 1 37 37 VAL N N 15 121.1772952 0.1901108354 . 1 . . . . . 84 VAL N . 53596 1 81 . 1 . 1 38 38 PHE H H 1 8.215489469 0.01105538463 . 1 . . . . . 85 PHE H . 53596 1 82 . 1 . 1 38 38 PHE N N 15 129.7547822 0.2028443607 . 1 . . . . . 85 PHE N . 53596 1 83 . 1 . 1 39 39 VAL H H 1 7.593683047 0.00899301312 . 1 . . . . . 86 VAL H . 53596 1 84 . 1 . 1 39 39 VAL N N 15 123.5060114 0.2620586188 . 1 . . . . . 86 VAL N . 53596 1 85 . 1 . 1 40 40 HIS H H 1 8.59941593 0.00904144153 . 1 . . . . . 87 HIS H . 53596 1 86 . 1 . 1 40 40 HIS N N 15 127.3697593 0.3160269838 . 1 . . . . . 87 HIS N . 53596 1 87 . 1 . 1 41 41 GLN H H 1 8.200414500 0.5335472411 . 1 . . . . . 88 GLN H . 53596 1 88 . 1 . 1 41 41 GLN HE21 H 1 7.658123423 . . 2 . . . . . 88 GLN HE21 . 53596 1 89 . 1 . 1 41 41 GLN HE22 H 1 6.927654652 . . 2 . . . . . 88 GLN HE22 . 53596 1 90 . 1 . 1 41 41 GLN N N 15 123.3769009 0.114048367 . 1 . . . . . 88 GLN N . 53596 1 91 . 1 . 1 41 41 GLN NE2 N 15 110.563024 0.008479082682 . 1 . . . . . 88 GLN NE2 . 53596 1 92 . 1 . 1 42 42 THR H H 1 8.84030062 0.06287631557 . 1 . . . . . 89 THR H . 53596 1 93 . 1 . 1 42 42 THR N N 15 111.6500789 0.2553728847 . 1 . . . . . 89 THR N . 53596 1 94 . 1 . 1 43 43 ALA H H 1 8.176198414 0.05014299295 . 1 . . . . . 90 ALA H . 53596 1 95 . 1 . 1 43 43 ALA N N 15 123.4505557 0.08104611736 . 1 . . . . . 90 ALA N . 53596 1 96 . 1 . 1 44 44 ILE H H 1 7.006558878 0.05354777904 . 1 . . . . . 91 ILE H . 53596 1 97 . 1 . 1 44 44 ILE N N 15 117.5290709 0.09440190994 . 1 . . . . . 91 ILE N . 53596 1 98 . 1 . 1 45 45 LYS H H 1 8.940291599 0.02600893413 . 1 . . . . . 92 LYS H . 53596 1 99 . 1 . 1 45 45 LYS N N 15 132.4369191 0.113211172 . 1 . . . . . 92 LYS N . 53596 1 100 . 1 . 1 46 46 LYS H H 1 6.716486038 0.0473039242 . 1 . . . . . 93 LYS H . 53596 1 101 . 1 . 1 46 46 LYS N N 15 117.9711632 0.1131400849 . 1 . . . . . 93 LYS N . 53596 1 102 . 1 . 1 47 47 ASN HD21 H 1 7.266986 . . 2 . . . . . 94 ASN HD21 . 53596 1 103 . 1 . 1 47 47 ASN HD22 H 1 6.439293082 . . 2 . . . . . 94 ASN HD22 . 53596 1 104 . 1 . 1 47 47 ASN ND2 N 15 115.569322 0.1039658757 . 1 . . . . . 94 ASN ND2 . 53596 1 105 . 1 . 1 48 48 ASN H H 1 7.288673163 0.4672513674 . 1 . . . . . 95 ASN H . 53596 1 106 . 1 . 1 48 48 ASN HD21 H 1 8.331856061 . . 2 . . . . . 95 ASN HD21 . 53596 1 107 . 1 . 1 48 48 ASN HD22 H 1 6.971498624 . . 2 . . . . . 95 ASN HD22 . 53596 1 108 . 1 . 1 48 48 ASN N N 15 123.0610344 0.2631718725 . 1 . . . . . 95 ASN N . 53596 1 109 . 1 . 1 48 48 ASN ND2 N 15 113.8388285 0.02739416956 . 1 . . . . . 95 ASN ND2 . 53596 1 110 . 1 . 1 50 50 ARG H H 1 8.285661807 0.042846304 . 1 . . . . . 97 ARG H . 53596 1 111 . 1 . 1 50 50 ARG N N 15 116.1884356 0.3003942106 . 1 . . . . . 97 ARG N . 53596 1 112 . 1 . 1 51 51 LYS H H 1 7.397001884 0.0199315088 . 1 . . . . . 98 LYS H . 53596 1 113 . 1 . 1 51 51 LYS N N 15 119.5131217 0.1001193588 . 1 . . . . . 98 LYS N . 53596 1 114 . 1 . 1 53 53 LEU H H 1 8.673678528 0.04296356727 . 1 . . . . . 100 LEU H . 53596 1 115 . 1 . 1 53 53 LEU N N 15 121.6141035 0.1350719111 . 1 . . . . . 100 LEU N . 53596 1 116 . 1 . 1 54 54 ARG H H 1 8.558290472 0.02119072848 . 1 . . . . . 101 ARG H . 53596 1 117 . 1 . 1 54 54 ARG N N 15 124.6847712 0.1718816489 . 1 . . . . . 101 ARG N . 53596 1 118 . 1 . 1 55 55 SER H H 1 7.351235744 0.01274141407 . 1 . . . . . 102 SER H . 53596 1 119 . 1 . 1 55 55 SER N N 15 114.0248313 0.02022021087 . 1 . . . . . 102 SER N . 53596 1 120 . 1 . 1 57 57 GLY H H 1 10.53274501 0.04324647316 . 1 . . . . . 104 GLY H . 53596 1 121 . 1 . 1 57 57 GLY N N 15 110.0605693 0.6881116578 . 1 . . . . . 104 GLY N . 53596 1 122 . 1 . 1 58 58 ASP H H 1 8.140962407 0.01147768988 . 1 . . . . . 105 ASP H . 53596 1 123 . 1 . 1 58 58 ASP N N 15 121.9612709 0.04972213471 . 1 . . . . . 105 ASP N . 53596 1 124 . 1 . 1 59 59 GLY H H 1 8.692868778 0.02647443511 . 1 . . . . . 106 GLY H . 53596 1 125 . 1 . 1 59 59 GLY N N 15 112.6551256 0.1446790087 . 1 . . . . . 106 GLY N . 53596 1 126 . 1 . 1 60 60 GLU H H 1 7.911725615 0.01306813467 . 1 . . . . . 107 GLU H . 53596 1 127 . 1 . 1 60 60 GLU N N 15 121.0481662 0.1020021618 . 1 . . . . . 107 GLU N . 53596 1 128 . 1 . 1 61 61 THR H H 1 8.669493901 0.006916198439 . 1 . . . . . 108 THR H . 53596 1 129 . 1 . 1 61 61 THR N N 15 120.2879814 0.09805602929 . 1 . . . . . 108 THR N . 53596 1 130 . 1 . 1 62 62 VAL H H 1 8.965550811 0.01186281428 . 1 . . . . . 109 VAL H . 53596 1 131 . 1 . 1 62 62 VAL N N 15 119.0425542 0.04891254812 . 1 . . . . . 109 VAL N . 53596 1 132 . 1 . 1 63 63 GLU H H 1 8.793087546 0.01820685149 . 1 . . . . . 110 GLU H . 53596 1 133 . 1 . 1 63 63 GLU N N 15 123.3891343 0.04202938827 . 1 . . . . . 110 GLU N . 53596 1 134 . 1 . 1 64 64 PHE H H 1 8.597425471 0.01342613643 . 1 . . . . . 111 PHE H . 53596 1 135 . 1 . 1 64 64 PHE N N 15 119.3313199 0.02494076057 . 1 . . . . . 111 PHE N . 53596 1 136 . 1 . 1 66 66 VAL H H 1 8.974121156 0.0128532253 . 1 . . . . . 113 VAL H . 53596 1 137 . 1 . 1 66 66 VAL N N 15 120.9756177 0.02593362377 . 1 . . . . . 113 VAL N . 53596 1 138 . 1 . 1 67 67 VAL H H 1 9.4857928 0.02041114476 . 1 . . . . . 114 VAL H . 53596 1 139 . 1 . 1 67 67 VAL N N 15 122.1141191 0.09625733203 . 1 . . . . . 114 VAL N . 53596 1 140 . 1 . 1 68 68 GLU H H 1 8.592967789 0.02672779438 . 1 . . . . . 115 GLU H . 53596 1 141 . 1 . 1 68 68 GLU N N 15 121.8525466 0.1100650066 . 1 . . . . . 115 GLU N . 53596 1 142 . 1 . 1 69 69 GLY H H 1 7.883439901 0.03012531721 . 1 . . . . . 116 GLY H . 53596 1 143 . 1 . 1 69 69 GLY N N 15 114.1202347 0.09991306433 . 1 . . . . . 116 GLY N . 53596 1 144 . 1 . 1 71 71 LYS H H 1 8.573484727 0.05687820712 . 1 . . . . . 118 LYS H . 53596 1 145 . 1 . 1 71 71 LYS N N 15 116.764585 0.2348580725 . 1 . . . . . 118 LYS N . 53596 1 146 . 1 . 1 72 72 GLY H H 1 7.278925426 0.1134099932 . 1 . . . . . 119 GLY H . 53596 1 147 . 1 . 1 72 72 GLY N N 15 108.0402177 0.6185507371 . 1 . . . . . 119 GLY N . 53596 1 148 . 1 . 1 73 73 ALA H H 1 8.563835632 0.01286482336 . 1 . . . . . 120 ALA H . 53596 1 149 . 1 . 1 73 73 ALA N N 15 125.0832304 0.1629340257 . 1 . . . . . 120 ALA N . 53596 1 150 . 1 . 1 74 74 GLU H H 1 9.281265484 0.1604136827 . 1 . . . . . 121 GLU H . 53596 1 151 . 1 . 1 74 74 GLU N N 15 121.0247986 0.07057610704 . 1 . . . . . 121 GLU N . 53596 1 152 . 1 . 1 75 75 ALA H H 1 8.790661742 0.01408954192 . 1 . . . . . 122 ALA H . 53596 1 153 . 1 . 1 75 75 ALA N N 15 122.5828823 0.08338726031 . 1 . . . . . 122 ALA N . 53596 1 154 . 1 . 1 76 76 ALA H H 1 9.292024714 0.006024515976 . 1 . . . . . 123 ALA H . 53596 1 155 . 1 . 1 76 76 ALA N N 15 122.5569033 0.08404973479 . 1 . . . . . 123 ALA N . 53596 1 156 . 1 . 1 77 77 ASN H H 1 8.717848896 0.9158652721 . 1 . . . . . 124 ASN H . 53596 1 157 . 1 . 1 77 77 ASN HD21 H 1 8.264195229 . . 2 . . . . . 124 ASN HD21 . 53596 1 158 . 1 . 1 77 77 ASN HD22 H 1 6.821299974 . . 2 . . . . . 124 ASN HD22 . 53596 1 159 . 1 . 1 77 77 ASN N N 15 117.7214133 0.05913255951 . 1 . . . . . 124 ASN N . 53596 1 160 . 1 . 1 77 77 ASN ND2 N 15 116.507336 0.05672476742 . 1 . . . . . 124 ASN ND2 . 53596 1 161 . 1 . 1 78 78 VAL H H 1 8.491278141 0.04465652583 . 1 . . . . . 125 VAL H . 53596 1 162 . 1 . 1 78 78 VAL N N 15 116.3084701 0.05860342822 . 1 . . . . . 125 VAL N . 53596 1 163 . 1 . 1 79 79 THR H H 1 9.422846833 0.01411870975 . 1 . . . . . 126 THR H . 53596 1 164 . 1 . 1 79 79 THR N N 15 119.0475125 0.07853067232 . 1 . . . . . 126 THR N . 53596 1 165 . 1 . 1 80 80 GLY H H 1 9.222069052 0.01444499595 . 1 . . . . . 127 GLY H . 53596 1 166 . 1 . 1 80 80 GLY N N 15 106.4840328 0.03174534339 . 1 . . . . . 127 GLY N . 53596 1 167 . 1 . 1 82 82 GLY H H 1 9.377254884 0.02384643961 . 1 . . . . . 129 GLY H . 53596 1 168 . 1 . 1 82 82 GLY N N 15 113.5341933 0.05187139571 . 1 . . . . . 129 GLY N . 53596 1 169 . 1 . 1 83 83 GLY H H 1 7.595492764 0.008771519198 . 1 . . . . . 130 GLY H . 53596 1 170 . 1 . 1 83 83 GLY N N 15 105.3939078 0.03765610477 . 1 . . . . . 130 GLY N . 53596 1 171 . 1 . 1 84 84 VAL H H 1 6.275965284 0.01306803198 . 1 . . . . . 131 VAL H . 53596 1 172 . 1 . 1 84 84 VAL N N 15 112.5723387 0.09144870452 . 1 . . . . . 131 VAL N . 53596 1 173 . 1 . 1 86 86 VAL H H 1 7.609810058 0.02411753207 . 1 . . . . . 133 VAL H . 53596 1 174 . 1 . 1 86 86 VAL N N 15 114.0868184 0.05554930308 . 1 . . . . . 133 VAL N . 53596 1 175 . 1 . 1 87 87 GLN H H 1 11.15182326 . . 1 . . . . . 134 GLN H . 53596 1 176 . 1 . 1 87 87 GLN HE21 H 1 7.629034452 . . 2 . . . . . 134 GLN HE21 . 53596 1 177 . 1 . 1 87 87 GLN HE22 H 1 6.748432675 . . 2 . . . . . 134 GLN HE22 . 53596 1 178 . 1 . 1 87 87 GLN N N 15 121.9522728 0.1192324449 . 1 . . . . . 134 GLN N . 53596 1 179 . 1 . 1 87 87 GLN NE2 N 15 113.7652225 0.002748597915 . 1 . . . . . 134 GLN NE2 . 53596 1 180 . 1 . 1 88 88 GLY H H 1 9.110993119 0.033259037 . 1 . . . . . 135 GLY H . 53596 1 181 . 1 . 1 88 88 GLY N N 15 107.7906282 0.02939289022 . 1 . . . . . 135 GLY N . 53596 1 182 . 1 . 1 89 89 SER H H 1 7.928810659 0.03857223488 . 1 . . . . . 136 SER H . 53596 1 183 . 1 . 1 89 89 SER N N 15 110.806228 0.06912005981 . 1 . . . . . 136 SER N . 53596 1 184 . 1 . 1 91 91 TYR H H 1 8.109318525 0.08452215796 . 1 . . . . . 138 TYR H . 53596 1 185 . 1 . 1 91 91 TYR N N 15 117.5057512 0.3630984564 . 1 . . . . . 138 TYR N . 53596 1 186 . 1 . 1 92 92 ALA H H 1 7.377831397 0.01330002188 . 1 . . . . . 139 ALA H . 53596 1 187 . 1 . 1 92 92 ALA N N 15 122.8435225 0.5270911826 . 1 . . . . . 139 ALA N . 53596 1 188 . 1 . 1 93 93 ALA H H 1 7.595252649 0.1543929662 . 1 . . . . . 140 ALA H . 53596 1 189 . 1 . 1 93 93 ALA N N 15 130.6218963 0.04793166431 . 1 . . . . . 140 ALA N . 53596 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 53596 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name 'YB1 rCSD (free form)' _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; loop_ _nef_peak.index _nef_peak.peak_id _nef_peak.volume _nef_peak.volume_uncertainty _nef_peak.height _nef_peak.height_uncertainty _nef_peak.position_1 _nef_peak.position_uncertainty_1 _nef_peak.position_2 _nef_peak.position_uncertainty_2 _nef_peak.chain_code_1 _nef_peak.sequence_code_1 _nef_peak.residue_name_1 _nef_peak.atom_name_1 _nef_peak.chain_code_2 _nef_peak.sequence_code_2 _nef_peak.residue_name_2 _nef_peak.atom_name_2 1 1 22280068.63 . 52641.21484 . 8.931015704 . 134.2778368 . CSD 64 LYS H CSD 64 LYS N 2 2 23894355.32 . 53116.29297 . 8.94981745 . 132.4707053 . CSD 92 LYS H CSD 92 LYS N 3 3 43678268.77 . 152355.0156 . 7.665386468 . 130.6209016 . CSD 140 ALA H CSD 140 ALA N 4 4 23215549.04 . 83975.89062 . 8.21589715 . 129.6795278 . CSD 85 PHE H CSD 85 PHE N 5 7 . . 94652.05469 . 9.154510078 . 127.4856882 . CSD 77 ARG H CSD 77 ARG N 6 8 36066179.33 . 65414.27344 . 8.601802485 . 127.5575069 . CSD 87 HIS H CSD 87 HIS N 7 9 . . 70019.10938 . 9.174749393 . 127.3132893 . CSD 55 ILE H CSD 55 ILE N 8 10 . . 98685.76562 . 9.160051795 . 127.2438508 . CSD 76 ASN H CSD 76 ASN N 9 11 44428151.85 . 119966.4922 . 8.385869169 . 125.2101075 . CSD 54 VAL H CSD 54 VAL N 10 12 41949984.67 . 137859.0781 . 8.550344888 . 125.1459476 . CSD 120 ALA H CSD 120 ALA N 11 13 22523328.36 . 50242.27344 . 8.539937005 . 124.732119 . CSD 101 ARG H CSD 101 ARG N 12 15 34731981.51 . 110980.7969 . 8.509679867 . 123.9089706 . CSD 53 LYS H CSD 53 LYS N 13 16 28265067.47 . 67871.54688 . 8.700370127 . 123.6681554 . CSD 58 LYS H CSD 58 LYS N 14 17 35074254.08 . 62685.33594 . 7.593246833 . 123.6355907 . CSD 86 VAL H CSD 86 VAL N 15 18 . . 14092.99902 . 8.177084694 . 123.4264345 . CSD 90 ALA H CSD 90 ALA N 16 19 22652134.32 . 68030.125 . 8.791618037 . 123.3855765 . CSD 110 GLU H CSD 110 GLU N 17 20 19153716.77 . 42062.38672 . 7.369321435 . 123.0442744 . CSD 139 ALA H CSD 139 ALA N 18 21 6405201.763 . 13909.50879 . 7.090033518 . 122.9356498 . CSD 95 ASN H CSD 95 ASN N 19 22 31858507 . 98009.60156 . 8.796829505 . 122.6178934 . CSD 122 ALA H CSD 122 ALA N 20 23 25895401.34 . 71212.44531 . 9.290092352 . 122.5758522 . CSD 123 ALA H CSD 123 ALA N 21 24 34910364.18 . 98567.5 . 8.657081406 . 122.4982064 . CSD 83 ASP H CSD 83 ASP N 22 25 35297244.75 . 105809.1172 . 7.986488452 . 122.3601224 . CSD 56 ALA H CSD 56 ALA N 23 26 29551286.44 . 70519.15625 . 9.474211346 . 122.1249226 . CSD 114 VAL H CSD 114 VAL N 24 27 37832009.78 . 168505.25 . 8.135614331 . 121.9595355 . CSD 105 ASP H CSD 105 ASP N 25 28 42817683.06 . 111120.6328 . 8.587256879 . 121.8569875 . CSD 115 GLU H CSD 115 GLU N 26 29 0 . 80900.50781 . 8.741833227 . 121.7588564 . CSD 59 VAL H CSD 59 VAL N 27 30 0 . 83610.78906 . 7.597086182 . 121.6166336 . CSD 60 LEU H CSD 60 LEU N 28 31 24256090.53 . 87500.40625 . 9.537667901 . 121.5954053 . CSD 78 ASN H CSD 78 ASN N 29 32 37339692.54 . 96630.85156 . 8.050255957 . 121.602224 . CSD 52 LYS H CSD 52 LYS N 30 33 28267905.48 . 69933.07812 . 8.653048899 . 121.5560716 . CSD 100 LEU H CSD 100 LEU N 31 35 38502557 . 52502.83203 . 9.281377613 . 121.3687488 . CSD 75 ILE H CSD 75 ILE N 32 36 0 . 54549.59375 . 9.657630863 . 121.0964872 . CSD 84 VAL H CSD 84 VAL N 33 37 0 . 85023.95312 . 9.345026862 . 121.0798259 . CSD 121 GLU H CSD 121 GLU N 34 38 34016390.12 . 117837.2969 . 7.905155963 . 121.0525557 . CSD 107 GLU H CSD 107 GLU N 35 39 0 . 68671.39844 . 8.966379763 . 120.9623424 . CSD 113 VAL H CSD 113 VAL N 36 40 49804036 . 99425.96875 . 8.662834219 . 120.3189631 . CSD 108 THR H CSD 108 THR N 37 41 29867551.23 . 91040.13281 . 7.950079999 . 119.8808523 . CSD 69 ARG H CSD 69 ARG N 38 42 31941669.8 . 57742.98047 . 7.397834142 . 119.4858142 . CSD 98 LYS H CSD 98 LYS N 39 43 33703766.83 . 76834.25 . 8.587802205 . 119.314467 . CSD 111 PHE H CSD 111 PHE N 40 44 38564840.78 . 90825 . 8.690631741 . 119.2447644 . CSD 66 PHE H CSD 66 PHE N 41 45 0 . 68277.65625 . 8.966379763 . 119.0547349 . CSD 109 VAL H CSD 109 VAL N 42 46 26267889.89 . 72154.35938 . 9.421278308 . 119.0103337 . CSD 126 THR H CSD 126 THR N 43 47 60226868.36 . 89705.21875 . 7.130146739 . 118.0730871 . CSD 82 GLU H CSD 82 GLU N 44 48 32196698.78 . 22909.96094 . 6.729201464 . 117.9533764 . CSD 93 LYS H CSD 93 LYS N 45 49 34865062.86 . 100499.125 . 9.280871699 . 117.7246525 . CSD 124 ASN H CSD 124 ASN N 46 50 24318473.73 . 56629.31641 . 8.068069508 . 117.6420348 . CSD 138 TYR H CSD 138 TYR N 47 51 31204035.66 . 98944.25 . 7.025248353 . 117.5570267 . CSD 91 ILE H CSD 91 ILE N 48 52 58211758.48 . 153087.6562 . 8.801458705 . 116.8996272 . CSD 79 ASP H CSD 79 ASP N 49 53 27904880.77 . 50924.10156 . 8.602725037 . 116.6896292 . CSD 118 LYS H CSD 118 LYS N 50 56 26199277.65 . 97145.04688 . 8.487064874 . 116.3172931 . CSD 125 VAL H CSD 125 VAL N 51 57 . . 157667.8906 . 8.262493061 . 116.3691453 . CSD 97 ARG H CSD 97 ARG N 52 60 25407848.6 . 71168.48438 . 7.673808768 . 114.9117041 . CSD 81 LYS H CSD 81 LYS N 53 61 0 . 70192.03125 . 8.649372888 . 114.8794414 . CSD 62 THR H CSD 62 THR N 54 63 35297205.01 . 59417.29688 . 7.490022985 . 114.4866289 . CSD 74 PHE H CSD 74 PHE N 55 64 68934983.87 . 112526.0625 . 7.890954428 . 114.0520616 . CSD 116 GLY H CSD 116 GLY N 56 65 35944953.88 . 84386.09375 . 7.612849032 . 114.0485162 . CSD 133 VAL H CSD 133 VAL N 57 66 31737383.71 . 94190.69531 . 7.344674352 . 114.007347 . CSD 102 SER H CSD 102 SER N 58 71 28705786.41 . 91124.96094 . 9.381690535 . 113.5409746 . CSD 129 GLY H CSD 129 GLY N 59 74 35552499.37 . 115503.1094 . 8.249612319 . 112.8433627 . CSD 57 THR H CSD 57 THR N 60 75 25275564.41 . 75713.67969 . 8.701840127 . 112.7248565 . CSD 106 GLY H CSD 106 GLY N 61 76 27110261.09 . 72598.60938 . 6.275249336 . 112.5908902 . CSD 131 VAL H CSD 131 VAL N 62 77 26065493.26 . 85593.17969 . 6.506459569 . 111.993485 . CSD 72 TYR H CSD 72 TYR N 63 78 18269486.52 . 48020.42188 . 8.878144085 . 111.6502708 . CSD 89 THR H CSD 89 THR N 64 82 29164116.37 . 81170.89844 . 7.907927397 . 110.8075793 . CSD 136 SER H CSD 136 SER N 65 85 16576984.51 . 40661.65625 . 10.54915399 . 110.3639782 . CSD 104 GLY H CSD 104 GLY N 66 88 33812351.37 . 88108.10938 . 8.616940402 . 109.6370954 . CSD 80 THR H CSD 80 THR N 67 89 27201999.29 . 93323.6875 . 7.976545409 . 109.4276335 . CSD 71 GLY H CSD 71 GLY N 68 90 30993241.54 . 78042.26562 . 9.213116611 . 108.8746464 . CSD 61 GLY H CSD 61 GLY N 69 93 59646738.04 . 151345.1094 . 7.327210167 . 108.3774594 . CSD 119 GLY H CSD 119 GLY N 70 94 29620263.71 . 68869.63281 . 9.094055665 . 107.7835442 . CSD 135 GLY H CSD 135 GLY N 71 95 25771519.12 . 73880.47656 . 9.226161062 . 106.4742344 . CSD 127 GLY H CSD 127 GLY N 72 96 18960028.4 . 66324.25781 . 7.943769724 . 105.9624934 . CSD 73 GLY H CSD 73 GLY N 73 97 31165979.56 . 95776.20312 . 7.592920452 . 105.4095365 . CSD 130 GLY H CSD 130 GLY N 74 98 26205425.57 . 95591.75 . 9.024593067 . 128.7145975 . CSD 63 VAL H CSD 63 VAL N 75 99 . . 206357.25 . 8.2004145 . 123.4285885 . CSD 88 GLN H CSD 88 GLN N 76 101 15952850.76 . 39991.09375 . 11.15182326 . 121.8849265 . CSD 134 GLN H CSD 134 GLN N 77 102 . . 50973.04297 . 7.954661943 . 121.3699934 . CSD 51 ASP H CSD 51 ASP N 78 104 . . 11638.21191 . 7.5255233 . 113.4373738 . CSD 67 ASN HD21 CSD 67 ASN ND2 79 105 . . 26613.00977 . 6.819438851 . 113.4334223 . CSD 67 ASN HD22 CSD 67 ASN ND2 80 106 . . 61423.15625 . 8.366128721 . 128.7647708 . CSD 67 ASN H CSD 67 ASN N 81 107 . . 40979.49609 . 5.995634521 . 111.6791697 . CSD 76 ASN HD22 CSD 76 ASN ND2 82 108 . . 57491.23047 . 8.282509971 . 111.6707584 . CSD 76 ASN HD21 CSD 76 ASN ND2 83 109 . . 98733.47656 . 7.430838734 . 108.7923177 . CSD 78 ASN HD21 CSD 78 ASN ND2 84 110 . . 105691.2578 . 6.806683933 . 108.7917803 . CSD 78 ASN HD22 CSD 78 ASN ND2 85 111 . . 185308.0156 . 7.658123423 . 110.5893951 . CSD 88 GLN HE21 CSD 88 GLN NE2 86 112 . . 208175.5 . 6.927654652 . 110.5878668 . CSD 88 GLN HE22 CSD 88 GLN NE2 87 113 . . 84192.4375 . 7.266986 . 115.531771 . CSD 94 ASN HD21 CSD 94 ASN ND2 88 114 . . 77040.82812 . 6.439293082 . 115.5323741 . CSD 94 ASN HD22 CSD 94 ASN ND2 89 116 . . 56113.12109 . 8.331856061 . 113.851511 . CSD 95 ASN HD21 CSD 95 ASN ND2 90 117 . . 87011.74219 . 6.971498624 . 113.8462252 . CSD 95 ASN HD22 CSD 95 ASN ND2 91 118 . . 131486 . 8.264195229 . 116.5261676 . CSD 124 ASN HD21 CSD 124 ASN ND2 92 119 . . 134607.6719 . 6.821299974 . 116.5133843 . CSD 124 ASN HD22 CSD 124 ASN ND2 93 120 . . 203625.0312 . 7.629034452 . 113.7632863 . CSD 134 GLN HE21 CSD 134 GLN NE2 94 121 . . 254115.3281 . 6.748432675 . 113.7569485 . CSD 134 GLN HE22 CSD 134 GLN NE2 95 122 . . 93308.54688 . 7.163214766 . 111.1864432 . CSD 65 TRP H CSD 65 TRP N 96 123 . . 115451.3438 . 10.36439541 . 129.6408675 . CSD 65 TRP HE1 CSD 65 TRP NE1 97 125 . . 24542.24414 . 6.868176416 . 110.3529612 . CSD 70 ASN HD22 CSD 70 ASN ND2 98 126 . . 92663.375 . 7.736517964 . 114.5897764 . CSD 70 ASN H CSD 70 ASN N 99 128 . . 26756.60938 . 7.079891892 . 110.3310415 . CSD 70 ASN HD21 CSD 70 ASN ND2 stop_ ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 18.0341 ppm . . . . . . 53596 1 2 . . N 15 NH . 'not observed' 31.9999 ppm . . . . . . 53596 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 53596 1 stop_ save_