data_51694 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51694 _Entry.Title ; Backbone resonance assignments of DNA binding domain of HigA antitoxin (HigA_DBD) from E. coli K12 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-11-14 _Entry.Accession_date 2022-11-14 _Entry.Last_release_date 2022-11-14 _Entry.Original_release_date 2022-11-14 _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 Pankaj Jadhav . V. . 0000-0003-0028-8975 51694 2 Mahavir Singh . . . 0000-0003-1251-8248 51694 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51694 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 167 51694 '15N chemical shifts' 54 51694 '1H chemical shifts' 54 51694 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 . . 2025-06-04 . original BMRB . 51694 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51694 _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 ; Backbone resonance assignments of DNA binding domain of HigA antitoxin (HigA_DBD) from E. coli K12 ; _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 Pankaj Jadhav . V. . . 51694 1 2 Mahavir Singh . . . . 51694 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51694 _Assembly.ID 1 _Assembly.Name HigA_DBD _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 8320.73 _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 'DNA binding domain' 1 $entity_1 . . yes native no no . . . 51694 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51694 _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 ; MGSSHHHHHHHMHMPGGIAV IRTLMDQYGLTLSDLPEIGS KSMVSRVLSGKRKLTLEHAK KLATRFGISPALFID ; _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 75 _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 64 MET . 51694 1 2 65 GLY . 51694 1 3 66 SER . 51694 1 4 67 SER . 51694 1 5 68 HIS . 51694 1 6 69 HIS . 51694 1 7 70 HIS . 51694 1 8 71 HIS . 51694 1 9 72 HIS . 51694 1 10 73 HIS . 51694 1 11 74 HIS . 51694 1 12 75 MET . 51694 1 13 76 HIS . 51694 1 14 77 MET . 51694 1 15 78 PRO . 51694 1 16 79 GLY . 51694 1 17 80 GLY . 51694 1 18 81 ILE . 51694 1 19 82 ALA . 51694 1 20 83 VAL . 51694 1 21 84 ILE . 51694 1 22 85 ARG . 51694 1 23 86 THR . 51694 1 24 87 LEU . 51694 1 25 88 MET . 51694 1 26 89 ASP . 51694 1 27 90 GLN . 51694 1 28 91 TYR . 51694 1 29 92 GLY . 51694 1 30 93 LEU . 51694 1 31 94 THR . 51694 1 32 95 LEU . 51694 1 33 96 SER . 51694 1 34 97 ASP . 51694 1 35 98 LEU . 51694 1 36 99 PRO . 51694 1 37 100 GLU . 51694 1 38 101 ILE . 51694 1 39 102 GLY . 51694 1 40 103 SER . 51694 1 41 104 LYS . 51694 1 42 105 SER . 51694 1 43 106 MET . 51694 1 44 107 VAL . 51694 1 45 108 SER . 51694 1 46 109 ARG . 51694 1 47 110 VAL . 51694 1 48 111 LEU . 51694 1 49 112 SER . 51694 1 50 113 GLY . 51694 1 51 114 LYS . 51694 1 52 115 ARG . 51694 1 53 116 LYS . 51694 1 54 117 LEU . 51694 1 55 118 THR . 51694 1 56 119 LEU . 51694 1 57 120 GLU . 51694 1 58 121 HIS . 51694 1 59 122 ALA . 51694 1 60 123 LYS . 51694 1 61 124 LYS . 51694 1 62 125 LEU . 51694 1 63 126 ALA . 51694 1 64 127 THR . 51694 1 65 128 ARG . 51694 1 66 129 PHE . 51694 1 67 130 GLY . 51694 1 68 131 ILE . 51694 1 69 132 SER . 51694 1 70 133 PRO . 51694 1 71 134 ALA . 51694 1 72 135 LEU . 51694 1 73 136 PHE . 51694 1 74 137 ILE . 51694 1 75 138 ASP . 51694 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 51694 1 . GLY 2 2 51694 1 . SER 3 3 51694 1 . SER 4 4 51694 1 . HIS 5 5 51694 1 . HIS 6 6 51694 1 . HIS 7 7 51694 1 . HIS 8 8 51694 1 . HIS 9 9 51694 1 . HIS 10 10 51694 1 . HIS 11 11 51694 1 . MET 12 12 51694 1 . HIS 13 13 51694 1 . MET 14 14 51694 1 . PRO 15 15 51694 1 . GLY 16 16 51694 1 . GLY 17 17 51694 1 . ILE 18 18 51694 1 . ALA 19 19 51694 1 . VAL 20 20 51694 1 . ILE 21 21 51694 1 . ARG 22 22 51694 1 . THR 23 23 51694 1 . LEU 24 24 51694 1 . MET 25 25 51694 1 . ASP 26 26 51694 1 . GLN 27 27 51694 1 . TYR 28 28 51694 1 . GLY 29 29 51694 1 . LEU 30 30 51694 1 . THR 31 31 51694 1 . LEU 32 32 51694 1 . SER 33 33 51694 1 . ASP 34 34 51694 1 . LEU 35 35 51694 1 . PRO 36 36 51694 1 . GLU 37 37 51694 1 . ILE 38 38 51694 1 . GLY 39 39 51694 1 . SER 40 40 51694 1 . LYS 41 41 51694 1 . SER 42 42 51694 1 . MET 43 43 51694 1 . VAL 44 44 51694 1 . SER 45 45 51694 1 . ARG 46 46 51694 1 . VAL 47 47 51694 1 . LEU 48 48 51694 1 . SER 49 49 51694 1 . GLY 50 50 51694 1 . LYS 51 51 51694 1 . ARG 52 52 51694 1 . LYS 53 53 51694 1 . LEU 54 54 51694 1 . THR 55 55 51694 1 . LEU 56 56 51694 1 . GLU 57 57 51694 1 . HIS 58 58 51694 1 . ALA 59 59 51694 1 . LYS 60 60 51694 1 . LYS 61 61 51694 1 . LEU 62 62 51694 1 . ALA 63 63 51694 1 . THR 64 64 51694 1 . ARG 65 65 51694 1 . PHE 66 66 51694 1 . GLY 67 67 51694 1 . ILE 68 68 51694 1 . SER 69 69 51694 1 . PRO 70 70 51694 1 . ALA 71 71 51694 1 . LEU 72 72 51694 1 . PHE 73 73 51694 1 . ILE 74 74 51694 1 . ASP 75 75 51694 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 51694 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli K12 . . . . . . . . . . . . 51694 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 51694 _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 K12 . . plasmid . . pET28a . . . 51694 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51694 _Sample.ID 1 _Sample.Name HigA_DBD _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HigA_DBD '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.7 . . mM . . . . 51694 1 2 Tris 'natural abundance' . . . . . . 20 . . mM . . . . 51694 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 51694 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 51694 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'DBD SAMPLE CONDITION' _Sample_condition_list.Details '20mM Tris, 150 mM NaCl, pH 7.5' 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' 150 . mM 51694 1 pH 7.5 . pH 51694 1 pressure 1 . atm 51694 1 temperature 298 . K 51694 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51694 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 3.0.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51694 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 51694 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 700 MHz High Resolution Multinuclear FT-NMR Spectrometer' _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 51694 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51694 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51694 1 3 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51694 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51694 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51694 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 51694 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Backbone assignment' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.25 . . . . . 51694 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51694 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.1 . . . . . 51694 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 51694 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'HigA_DBD backbone assignment' _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 2 '3D HNCO' . . . 51694 1 3 '3D HN(CA)CO' . . . 51694 1 4 '3D CBCA(CO)NH' . . . 51694 1 5 '3D HNCACB' . . . 51694 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 . . 51694 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 15 15 PRO C C 13 177.3516138 0.005067425455 . . . . . . . 78 PRO C . 51694 1 2 . 1 . 1 15 15 PRO CA C 13 60.73626157 0.04413860672 . . . . . . . 78 PRO CA . 51694 1 3 . 1 . 1 15 15 PRO CB C 13 29.63013522 0.05172011114 . . . . . . . 78 PRO CB . 51694 1 4 . 1 . 1 16 16 GLY H H 1 8.727054585 0.07874706834 . . . . . . . 79 GLY H . 51694 1 5 . 1 . 1 16 16 GLY C C 13 175.2572617 0.03285391875 . . . . . . . 79 GLY C . 51694 1 6 . 1 . 1 16 16 GLY CA C 13 43.18550194 0.01556258715 . . . . . . . 79 GLY CA . 51694 1 7 . 1 . 1 16 16 GLY N N 15 110.969573 0.1455179547 . . . . . . . 79 GLY N . 51694 1 8 . 1 . 1 17 17 GLY H H 1 8.982215656 0.07117439538 . . . . . . . 80 GLY H . 51694 1 9 . 1 . 1 17 17 GLY C C 13 175.4811828 0.02473505171 . . . . . . . 80 GLY C . 51694 1 10 . 1 . 1 17 17 GLY CA C 13 44.84732788 0.03410592943 . . . . . . . 80 GLY CA . 51694 1 11 . 1 . 1 17 17 GLY N N 15 109.4193923 0.2663989991 . . . . . . . 80 GLY N . 51694 1 12 . 1 . 1 18 18 ILE H H 1 7.866176737 0.004783817836 . . . . . . . 81 ILE H . 51694 1 13 . 1 . 1 18 18 ILE C C 13 177.4501833 0.003183661985 . . . . . . . 81 ILE C . 51694 1 14 . 1 . 1 18 18 ILE CA C 13 62.0104425 0.06033087824 . . . . . . . 81 ILE CA . 51694 1 15 . 1 . 1 18 18 ILE CB C 13 34.48127785 0.02864271471 . . . . . . . 81 ILE CB . 51694 1 16 . 1 . 1 18 18 ILE N N 15 119.266345 0.09026862616 . . . . . . . 81 ILE N . 51694 1 17 . 1 . 1 19 19 ALA H H 1 7.851389262 0.002770367946 . . . . . . . 82 ALA H . 51694 1 18 . 1 . 1 19 19 ALA C C 13 180.9365876 0 . . . . . . . 82 ALA C . 51694 1 19 . 1 . 1 19 19 ALA CA C 13 52.54385327 0.009869398707 . . . . . . . 82 ALA CA . 51694 1 20 . 1 . 1 19 19 ALA CB C 13 15.41343786 0.05474744949 . . . . . . . 82 ALA CB . 51694 1 21 . 1 . 1 19 19 ALA N N 15 121.950886 0.1300054187 . . . . . . . 82 ALA N . 51694 1 22 . 1 . 1 20 20 VAL H H 1 7.819575836 0.005009853569 . . . . . . . 83 VAL H . 51694 1 23 . 1 . 1 20 20 VAL C C 13 178.2364386 0.01406162028 . . . . . . . 83 VAL C . 51694 1 24 . 1 . 1 20 20 VAL CA C 13 63.61507143 0.2228233168 . . . . . . . 83 VAL CA . 51694 1 25 . 1 . 1 20 20 VAL CB C 13 28.51623408 0.02609931509 . . . . . . . 83 VAL CB . 51694 1 26 . 1 . 1 20 20 VAL N N 15 119.3705473 0.1187223669 . . . . . . . 83 VAL N . 51694 1 27 . 1 . 1 21 21 ILE H H 1 8.027068021 0.04480718921 . . . . . . . 84 ILE H . 51694 1 28 . 1 . 1 21 21 ILE C C 13 177.8429739 0.005327384528 . . . . . . . 84 ILE C . 51694 1 29 . 1 . 1 21 21 ILE CA C 13 63.12952158 0.08198017298 . . . . . . . 84 ILE CA . 51694 1 30 . 1 . 1 21 21 ILE CB C 13 34.49506265 0.004978817386 . . . . . . . 84 ILE CB . 51694 1 31 . 1 . 1 21 21 ILE N N 15 119.5538021 0.1110969784 . . . . . . . 84 ILE N . 51694 1 32 . 1 . 1 22 22 ARG H H 1 8.436827031 0.04059551538 . . . . . . . 85 ARG H . 51694 1 33 . 1 . 1 22 22 ARG C C 13 179.0775001 0.006117017237 . . . . . . . 85 ARG C . 51694 1 34 . 1 . 1 22 22 ARG CA C 13 57.3727124 0.01378538801 . . . . . . . 85 ARG CA . 51694 1 35 . 1 . 1 22 22 ARG CB C 13 27.13226184 0.01854840506 . . . . . . . 85 ARG CB . 51694 1 36 . 1 . 1 22 22 ARG N N 15 118.6944822 0.1526228562 . . . . . . . 85 ARG N . 51694 1 37 . 1 . 1 23 23 THR H H 1 8.111221381 0.02427398047 . . . . . . . 86 THR H . 51694 1 38 . 1 . 1 23 23 THR C C 13 177.8921641 1.199599871 . . . . . . . 86 THR C . 51694 1 39 . 1 . 1 23 23 THR CA C 13 64.27794747 0.04032567044 . . . . . . . 86 THR CA . 51694 1 40 . 1 . 1 23 23 THR CB C 13 65.86075506 0.008136431314 . . . . . . . 86 THR CB . 51694 1 41 . 1 . 1 23 23 THR N N 15 116.6588991 0.1868506134 . . . . . . . 86 THR N . 51694 1 42 . 1 . 1 24 24 LEU H H 1 8.219942538 0.03079872083 . . . . . . . 87 LEU H . 51694 1 43 . 1 . 1 24 24 LEU C C 13 179.3537861 0.006137400979 . . . . . . . 87 LEU C . 51694 1 44 . 1 . 1 24 24 LEU CA C 13 55.37552943 0.06282149885 . . . . . . . 87 LEU CA . 51694 1 45 . 1 . 1 24 24 LEU CB C 13 38.65899103 0.1641270881 . . . . . . . 87 LEU CB . 51694 1 46 . 1 . 1 24 24 LEU N N 15 123.4591584 0.2288233815 . . . . . . . 87 LEU N . 51694 1 47 . 1 . 1 25 25 MET H H 1 8.54722618 0.2744216302 . . . . . . . 88 MET H . 51694 1 48 . 1 . 1 25 25 MET C C 13 178.7708549 0.01696099709 . . . . . . . 88 MET C . 51694 1 49 . 1 . 1 25 25 MET CA C 13 57.58604204 0.01262397338 . . . . . . . 88 MET CA . 51694 1 50 . 1 . 1 25 25 MET CB C 13 30.71525439 0.01714463036 . . . . . . . 88 MET CB . 51694 1 51 . 1 . 1 25 25 MET N N 15 117.4012387 0.4211230765 . . . . . . . 88 MET N . 51694 1 52 . 1 . 1 26 26 ASP H H 1 7.833308661 0.03149208323 . . . . . . . 89 ASP H . 51694 1 53 . 1 . 1 26 26 ASP C C 13 178.7011101 0.01335333974 . . . . . . . 89 ASP C . 51694 1 54 . 1 . 1 26 26 ASP CA C 13 54.30248911 0.02270749236 . . . . . . . 89 ASP CA . 51694 1 55 . 1 . 1 26 26 ASP CB C 13 38.35176482 0.05460952213 . . . . . . . 89 ASP CB . 51694 1 56 . 1 . 1 26 26 ASP N N 15 118.4225893 0.177202988 . . . . . . . 89 ASP N . 51694 1 57 . 1 . 1 27 27 GLN H H 1 8.513799624 0.03772517867 . . . . . . . 90 GLN H . 51694 1 58 . 1 . 1 27 27 GLN C C 13 178.0935279 0.009571248194 . . . . . . . 90 GLN C . 51694 1 59 . 1 . 1 27 27 GLN CA C 13 56.20578036 0.00262147992 . . . . . . . 90 GLN CA . 51694 1 60 . 1 . 1 27 27 GLN CB C 13 26.21150009 0.05211225055 . . . . . . . 90 GLN CB . 51694 1 61 . 1 . 1 27 27 GLN N N 15 119.9126153 0.1288167969 . . . . . . . 90 GLN N . 51694 1 62 . 1 . 1 28 28 TYR H H 1 8.094036791 0.005412873554 . . . . . . . 91 TYR H . 51694 1 63 . 1 . 1 28 28 TYR C C 13 175.5843197 0.005814853167 . . . . . . . 91 TYR C . 51694 1 64 . 1 . 1 28 28 TYR CA C 13 55.70187277 0.006553438195 . . . . . . . 91 TYR CA . 51694 1 65 . 1 . 1 28 28 TYR CB C 13 35.42322222 0.04755641716 . . . . . . . 91 TYR CB . 51694 1 66 . 1 . 1 28 28 TYR N N 15 113.1261042 0.1545475841 . . . . . . . 91 TYR N . 51694 1 67 . 1 . 1 29 29 GLY H H 1 7.689080836 0.01625218603 . . . . . . . 92 GLY H . 51694 1 68 . 1 . 1 29 29 GLY C C 13 175.1851912 0.01004726104 . . . . . . . 92 GLY C . 51694 1 69 . 1 . 1 29 29 GLY CA C 13 44.94253511 0.03591283079 . . . . . . . 92 GLY CA . 51694 1 70 . 1 . 1 29 29 GLY N N 15 111.7810339 0.1783230857 . . . . . . . 92 GLY N . 51694 1 71 . 1 . 1 30 30 LEU H H 1 8.592659722 0.0203694127 . . . . . . . 93 LEU H . 51694 1 72 . 1 . 1 30 30 LEU C C 13 176.6707221 0.01253177128 . . . . . . . 93 LEU C . 51694 1 73 . 1 . 1 30 30 LEU CA C 13 51.07704431 0.01457000528 . . . . . . . 93 LEU CA . 51694 1 74 . 1 . 1 30 30 LEU CB C 13 40.70135209 0.03104244203 . . . . . . . 93 LEU CB . 51694 1 75 . 1 . 1 30 30 LEU N N 15 117.9019304 0.1421074056 . . . . . . . 93 LEU N . 51694 1 76 . 1 . 1 31 31 THR H H 1 9.708327176 0.01848236832 . . . . . . . 94 THR H . 51694 1 77 . 1 . 1 31 31 THR C C 13 176.0173437 0.002467257015 . . . . . . . 94 THR C . 51694 1 78 . 1 . 1 31 31 THR CA C 13 57.41159999 0.006383654495 . . . . . . . 94 THR CA . 51694 1 79 . 1 . 1 31 31 THR CB C 13 69.39582132 0.004597244786 . . . . . . . 94 THR CB . 51694 1 80 . 1 . 1 31 31 THR N N 15 113.4179875 0.1512435 . . . . . . . 94 THR N . 51694 1 81 . 1 . 1 32 32 LEU H H 1 8.161240422 0.002989215047 . . . . . . . 95 LEU H . 51694 1 82 . 1 . 1 32 32 LEU C C 13 177.3405604 0.003967943962 . . . . . . . 95 LEU C . 51694 1 83 . 1 . 1 32 32 LEU CA C 13 55.06948181 0.0204106172 . . . . . . . 95 LEU CA . 51694 1 84 . 1 . 1 32 32 LEU CB C 13 40.08457514 0.03196338019 . . . . . . . 95 LEU CB . 51694 1 85 . 1 . 1 32 32 LEU N N 15 116.4119998 0.104489177 . . . . . . . 95 LEU N . 51694 1 86 . 1 . 1 33 33 SER H H 1 7.656609455 0.05128325495 . . . . . . . 96 SER H . 51694 1 87 . 1 . 1 33 33 SER C C 13 173.7444345 0.02648577408 . . . . . . . 96 SER C . 51694 1 88 . 1 . 1 33 33 SER CA C 13 56.68883344 0.03064828224 . . . . . . . 96 SER CA . 51694 1 89 . 1 . 1 33 33 SER CB C 13 60.71983582 0.02288016484 . . . . . . . 96 SER CB . 51694 1 90 . 1 . 1 33 33 SER N N 15 110.0116629 0.304024052 . . . . . . . 96 SER N . 51694 1 91 . 1 . 1 34 34 ASP H H 1 7.570050316 0.01890698919 . . . . . . . 97 ASP H . 51694 1 92 . 1 . 1 34 34 ASP C C 13 174.5521811 0.01240536164 . . . . . . . 97 ASP C . 51694 1 93 . 1 . 1 34 34 ASP CA C 13 51.67461087 0.00855949258 . . . . . . . 97 ASP CA . 51694 1 94 . 1 . 1 34 34 ASP CB C 13 41.4465103 0.01021123023 . . . . . . . 97 ASP CB . 51694 1 95 . 1 . 1 34 34 ASP N N 15 118.9354151 0.1155342896 . . . . . . . 97 ASP N . 51694 1 96 . 1 . 1 35 35 LEU H H 1 8.2049811 0.06232939218 . . . . . . . 98 LEU H . 51694 1 97 . 1 . 1 35 35 LEU C C 13 173.6987378 0 . . . . . . . 98 LEU C . 51694 1 98 . 1 . 1 35 35 LEU CA C 13 50.38556944 0 . . . . . . . 98 LEU CA . 51694 1 99 . 1 . 1 35 35 LEU CB C 13 41.38166548 0 . . . . . . . 98 LEU CB . 51694 1 100 . 1 . 1 35 35 LEU N N 15 120.364972 0.1938767128 . . . . . . . 98 LEU N . 51694 1 101 . 1 . 1 36 36 PRO C C 13 177.2281074 0 . . . . . . . 99 PRO C . 51694 1 102 . 1 . 1 36 36 PRO CA C 13 61.78702569 0.03227591414 . . . . . . . 99 PRO CA . 51694 1 103 . 1 . 1 36 36 PRO CB C 13 28.5498321 0.01793031007 . . . . . . . 99 PRO CB . 51694 1 104 . 1 . 1 37 37 GLU H H 1 9.220822064 0.05334360211 . . . . . . . 100 GLU H . 51694 1 105 . 1 . 1 37 37 GLU C C 13 177.2654952 0.01623518182 . . . . . . . 100 GLU C . 51694 1 106 . 1 . 1 37 37 GLU CA C 13 58.08944165 0.03354217613 . . . . . . . 100 GLU CA . 51694 1 107 . 1 . 1 37 37 GLU CB C 13 26.30091095 0.03254850498 . . . . . . . 100 GLU CB . 51694 1 108 . 1 . 1 37 37 GLU N N 15 121.2157023 0.0954572162 . . . . . . . 100 GLU N . 51694 1 109 . 1 . 1 38 38 ILE H H 1 7.656153458 0.02753618566 . . . . . . . 101 ILE H . 51694 1 110 . 1 . 1 38 38 ILE C C 13 174.8293219 0.004366372211 . . . . . . . 101 ILE C . 51694 1 111 . 1 . 1 38 38 ILE CA C 13 59.97674948 0.06911872478 . . . . . . . 101 ILE CA . 51694 1 112 . 1 . 1 38 38 ILE CB C 13 35.33802227 0.02013177662 . . . . . . . 101 ILE CB . 51694 1 113 . 1 . 1 38 38 ILE N N 15 114.4739691 0.2477440884 . . . . . . . 101 ILE N . 51694 1 114 . 1 . 1 39 39 GLY H H 1 7.560021084 0.06111965513 . . . . . . . 102 GLY H . 51694 1 115 . 1 . 1 39 39 GLY C C 13 171.1500211 0.02598978268 . . . . . . . 102 GLY C . 51694 1 116 . 1 . 1 39 39 GLY CA C 13 42.58848147 0.00466955201 . . . . . . . 102 GLY CA . 51694 1 117 . 1 . 1 39 39 GLY N N 15 104.0546539 0.2517416647 . . . . . . . 102 GLY N . 51694 1 118 . 1 . 1 40 40 SER H H 1 8.18218371 0.008955702968 . . . . . . . 103 SER H . 51694 1 119 . 1 . 1 40 40 SER C C 13 174.2293283 0.01318177844 . . . . . . . 103 SER C . 51694 1 120 . 1 . 1 40 40 SER CA C 13 54.67619423 0.02147301974 . . . . . . . 103 SER CA . 51694 1 121 . 1 . 1 40 40 SER CB C 13 62.56973528 0.03723479867 . . . . . . . 103 SER CB . 51694 1 122 . 1 . 1 40 40 SER N N 15 117.1681423 0.1167168793 . . . . . . . 103 SER N . 51694 1 123 . 1 . 1 41 41 LYS H H 1 8.948791238 0.06690582006 . . . . . . . 104 LYS H . 51694 1 124 . 1 . 1 41 41 LYS C C 13 178.0915048 0 . . . . . . . 104 LYS C . 51694 1 125 . 1 . 1 41 41 LYS CA C 13 57.09151993 0 . . . . . . . 104 LYS CA . 51694 1 126 . 1 . 1 41 41 LYS CB C 13 29.47515698 0 . . . . . . . 104 LYS CB . 51694 1 127 . 1 . 1 41 41 LYS N N 15 119.6842794 0.1872874509 . . . . . . . 104 LYS N . 51694 1 128 . 1 . 1 45 45 SER C C 13 177.4222216 0 . . . . . . . 108 SER C . 51694 1 129 . 1 . 1 45 45 SER CA C 13 60.00504132 0 . . . . . . . 108 SER CA . 51694 1 130 . 1 . 1 46 46 ARG H H 1 7.683136312 0.001902110858 . . . . . . . 109 ARG H . 51694 1 131 . 1 . 1 46 46 ARG C C 13 178.6354636 0.007382374588 . . . . . . . 109 ARG C . 51694 1 132 . 1 . 1 46 46 ARG CA C 13 56.80096681 0.03787001788 . . . . . . . 109 ARG CA . 51694 1 133 . 1 . 1 46 46 ARG CB C 13 27.93770529 0.05474279995 . . . . . . . 109 ARG CB . 51694 1 134 . 1 . 1 46 46 ARG N N 15 120.5817687 0.09848575264 . . . . . . . 109 ARG N . 51694 1 135 . 1 . 1 47 47 VAL H H 1 8.175016856 0.004324656867 . . . . . . . 110 VAL H . 51694 1 136 . 1 . 1 47 47 VAL C C 13 180.2819779 0.02653804248 . . . . . . . 110 VAL C . 51694 1 137 . 1 . 1 47 47 VAL CA C 13 62.4445311 0.03072827389 . . . . . . . 110 VAL CA . 51694 1 138 . 1 . 1 47 47 VAL CB C 13 29.10733766 0 . . . . . . . 110 VAL CB . 51694 1 139 . 1 . 1 47 47 VAL N N 15 122.0227928 0.1048794426 . . . . . . . 110 VAL N . 51694 1 140 . 1 . 1 48 48 LEU H H 1 8.643169704 0.008785639499 . . . . . . . 111 LEU H . 51694 1 141 . 1 . 1 48 48 LEU C C 13 177.9001864 0.01179580899 . . . . . . . 111 LEU C . 51694 1 142 . 1 . 1 48 48 LEU CA C 13 54.81362741 0.02635814666 . . . . . . . 111 LEU CA . 51694 1 143 . 1 . 1 48 48 LEU CB C 13 38.36641595 0.03128234576 . . . . . . . 111 LEU CB . 51694 1 144 . 1 . 1 48 48 LEU N N 15 119.5160177 0.2212447463 . . . . . . . 111 LEU N . 51694 1 145 . 1 . 1 49 49 SER H H 1 7.840394436 0.03328365809 . . . . . . . 112 SER H . 51694 1 146 . 1 . 1 49 49 SER C C 13 175.3434142 0.01244956858 . . . . . . . 112 SER C . 51694 1 147 . 1 . 1 49 49 SER CA C 13 55.677926 0.01277312976 . . . . . . . 112 SER CA . 51694 1 148 . 1 . 1 49 49 SER CB C 13 61.31337692 0.06612602664 . . . . . . . 112 SER CB . 51694 1 149 . 1 . 1 49 49 SER N N 15 110.5115883 0.1572030287 . . . . . . . 112 SER N . 51694 1 150 . 1 . 1 50 50 GLY H H 1 7.872993583 0.01723627706 . . . . . . . 113 GLY H . 51694 1 151 . 1 . 1 50 50 GLY C C 13 174.4387552 0.008023397541 . . . . . . . 113 GLY C . 51694 1 152 . 1 . 1 50 50 GLY CA C 13 43.01978927 0.00779188157 . . . . . . . 113 GLY CA . 51694 1 153 . 1 . 1 50 50 GLY N N 15 109.7086205 0.2930872201 . . . . . . . 113 GLY N . 51694 1 154 . 1 . 1 51 51 LYS H H 1 8.166302476 0.004224369497 . . . . . . . 114 LYS H . 51694 1 155 . 1 . 1 51 51 LYS C C 13 176.3205626 0.003870306008 . . . . . . . 114 LYS C . 51694 1 156 . 1 . 1 51 51 LYS CA C 13 54.32880351 0.04394343185 . . . . . . . 114 LYS CA . 51694 1 157 . 1 . 1 51 51 LYS CB C 13 30.57959027 0.04346298639 . . . . . . . 114 LYS CB . 51694 1 158 . 1 . 1 51 51 LYS N N 15 119.2439819 0.08439881383 . . . . . . . 114 LYS N . 51694 1 159 . 1 . 1 52 52 ARG H H 1 7.316759717 0.07492062542 . . . . . . . 115 ARG H . 51694 1 160 . 1 . 1 52 52 ARG C C 13 174.3937642 0.01276819948 . . . . . . . 115 ARG C . 51694 1 161 . 1 . 1 52 52 ARG CA C 13 50.93797915 0.03296664408 . . . . . . . 115 ARG CA . 51694 1 162 . 1 . 1 52 52 ARG CB C 13 30.74734211 0.04087300966 . . . . . . . 115 ARG CB . 51694 1 163 . 1 . 1 52 52 ARG N N 15 117.9136898 0.3789947969 . . . . . . . 115 ARG N . 51694 1 164 . 1 . 1 53 53 LYS H H 1 8.630437438 0.05335515719 . . . . . . . 116 LYS H . 51694 1 165 . 1 . 1 53 53 LYS C C 13 176.8332003 0.6907834985 . . . . . . . 116 LYS C . 51694 1 166 . 1 . 1 53 53 LYS CA C 13 52.93787394 0.05167422478 . . . . . . . 116 LYS CA . 51694 1 167 . 1 . 1 53 53 LYS CB C 13 30.9519322 0.06112551889 . . . . . . . 116 LYS CB . 51694 1 168 . 1 . 1 53 53 LYS N N 15 123.9248842 0.1109408678 . . . . . . . 116 LYS N . 51694 1 169 . 1 . 1 54 54 LEU H H 1 8.749194653 0.077820388 . . . . . . . 117 LEU H . 51694 1 170 . 1 . 1 54 54 LEU C C 13 177.0839664 0.7357042761 . . . . . . . 117 LEU C . 51694 1 171 . 1 . 1 54 54 LEU CA C 13 52.06083358 0.07483824303 . . . . . . . 117 LEU CA . 51694 1 172 . 1 . 1 54 54 LEU CB C 13 40.24046562 0.1011564739 . . . . . . . 117 LEU CB . 51694 1 173 . 1 . 1 54 54 LEU N N 15 123.3912426 0.1076162612 . . . . . . . 117 LEU N . 51694 1 174 . 1 . 1 55 55 THR H H 1 9.800398307 0.00763156472 . . . . . . . 118 THR H . 51694 1 175 . 1 . 1 55 55 THR C C 13 175.6489201 0.01522068834 . . . . . . . 118 THR C . 51694 1 176 . 1 . 1 55 55 THR CA C 13 57.31011287 0.05882012368 . . . . . . . 118 THR CA . 51694 1 177 . 1 . 1 55 55 THR CB C 13 68.97734534 0.02635224021 . . . . . . . 118 THR CB . 51694 1 178 . 1 . 1 55 55 THR N N 15 117.4359071 0.1087767157 . . . . . . . 118 THR N . 51694 1 179 . 1 . 1 56 56 LEU H H 1 8.705124992 0.0392412881 . . . . . . . 119 LEU H . 51694 1 180 . 1 . 1 56 56 LEU C C 13 178.5827402 0.002340914394 . . . . . . . 119 LEU C . 51694 1 181 . 1 . 1 56 56 LEU CA C 13 55.16670247 0.03538064194 . . . . . . . 119 LEU CA . 51694 1 182 . 1 . 1 56 56 LEU CB C 13 38.82684877 0.03034359633 . . . . . . . 119 LEU CB . 51694 1 183 . 1 . 1 56 56 LEU N N 15 120.868676 0.2507955723 . . . . . . . 119 LEU N . 51694 1 184 . 1 . 1 57 57 GLU H H 1 7.956929544 0.01387445068 . . . . . . . 120 GLU H . 51694 1 185 . 1 . 1 57 57 GLU C C 13 179.3956046 0.009804659555 . . . . . . . 120 GLU C . 51694 1 186 . 1 . 1 57 57 GLU CA C 13 57.00984946 0.0636142451 . . . . . . . 120 GLU CA . 51694 1 187 . 1 . 1 57 57 GLU CB C 13 26.39788301 0.04495738009 . . . . . . . 120 GLU CB . 51694 1 188 . 1 . 1 57 57 GLU N N 15 117.7526899 0.181828292 . . . . . . . 120 GLU N . 51694 1 189 . 1 . 1 58 58 HIS H H 1 7.491652756 0.001958496162 . . . . . . . 121 HIS H . 51694 1 190 . 1 . 1 58 58 HIS C C 13 178.1005056 0.008528296868 . . . . . . . 121 HIS C . 51694 1 191 . 1 . 1 58 58 HIS CA C 13 56.41672066 0.06562194366 . . . . . . . 121 HIS CA . 51694 1 192 . 1 . 1 58 58 HIS CB C 13 30.23740566 0.02422827575 . . . . . . . 121 HIS CB . 51694 1 193 . 1 . 1 58 58 HIS N N 15 118.7085862 0.09646007424 . . . . . . . 121 HIS N . 51694 1 194 . 1 . 1 59 59 ALA H H 1 8.398780359 0.00296516544 . . . . . . . 122 ALA H . 51694 1 195 . 1 . 1 59 59 ALA C C 13 179.1739742 0.01818765238 . . . . . . . 122 ALA C . 51694 1 196 . 1 . 1 59 59 ALA CA C 13 52.67324959 0.01324411609 . . . . . . . 122 ALA CA . 51694 1 197 . 1 . 1 59 59 ALA CB C 13 16.56431994 0.02565084016 . . . . . . . 122 ALA CB . 51694 1 198 . 1 . 1 59 59 ALA N N 15 119.8389819 0.08465970078 . . . . . . . 122 ALA N . 51694 1 199 . 1 . 1 60 60 LYS H H 1 8.375615493 0.008564214646 . . . . . . . 123 LYS H . 51694 1 200 . 1 . 1 60 60 LYS C C 13 179.5119662 0.01499073532 . . . . . . . 123 LYS C . 51694 1 201 . 1 . 1 60 60 LYS CA C 13 57.32033533 0.06336090597 . . . . . . . 123 LYS CA . 51694 1 202 . 1 . 1 60 60 LYS CB C 13 29.77765057 0.01790996994 . . . . . . . 123 LYS CB . 51694 1 203 . 1 . 1 60 60 LYS N N 15 116.512625 0.1470269079 . . . . . . . 123 LYS N . 51694 1 204 . 1 . 1 61 61 LYS H H 1 7.641681075 0.0011056346 . . . . . . . 124 LYS H . 51694 1 205 . 1 . 1 61 61 LYS C C 13 180.4834416 0.01144301425 . . . . . . . 124 LYS C . 51694 1 206 . 1 . 1 61 61 LYS CA C 13 57.1412928 0.044527315 . . . . . . . 124 LYS CA . 51694 1 207 . 1 . 1 61 61 LYS CB C 13 30.33052278 0.04770282244 . . . . . . . 124 LYS CB . 51694 1 208 . 1 . 1 61 61 LYS N N 15 119.1542436 0.08814616215 . . . . . . . 124 LYS N . 51694 1 209 . 1 . 1 62 62 LEU H H 1 8.515941956 0.04490431737 . . . . . . . 125 LEU H . 51694 1 210 . 1 . 1 62 62 LEU C C 13 178.0610582 0.007615017935 . . . . . . . 125 LEU C . 51694 1 211 . 1 . 1 62 62 LEU CA C 13 55.11583382 0.03988484251 . . . . . . . 125 LEU CA . 51694 1 212 . 1 . 1 62 62 LEU CB C 13 39.47477687 0.007625380444 . . . . . . . 125 LEU CB . 51694 1 213 . 1 . 1 62 62 LEU N N 15 121.4415997 0.1041089259 . . . . . . . 125 LEU N . 51694 1 214 . 1 . 1 63 63 ALA H H 1 8.59086227 0.009513423945 . . . . . . . 126 ALA H . 51694 1 215 . 1 . 1 63 63 ALA C C 13 180.7367555 0.007758283291 . . . . . . . 126 ALA C . 51694 1 216 . 1 . 1 63 63 ALA CA C 13 53.19055007 0.01405232936 . . . . . . . 126 ALA CA . 51694 1 217 . 1 . 1 63 63 ALA CB C 13 16.69934484 0.0312244462 . . . . . . . 126 ALA CB . 51694 1 218 . 1 . 1 63 63 ALA N N 15 122.3384483 0.1292572756 . . . . . . . 126 ALA N . 51694 1 219 . 1 . 1 64 64 THR H H 1 7.850689345 0.005688983876 . . . . . . . 127 THR H . 51694 1 220 . 1 . 1 64 64 THR C C 13 176.2002296 0.006135223698 . . . . . . . 127 THR C . 51694 1 221 . 1 . 1 64 64 THR CA C 13 63.24621171 0.05125828446 . . . . . . . 127 THR CA . 51694 1 222 . 1 . 1 64 64 THR CB C 13 66.1598527 0.01205863932 . . . . . . . 127 THR CB . 51694 1 223 . 1 . 1 64 64 THR N N 15 113.3399753 0.1736329699 . . . . . . . 127 THR N . 51694 1 224 . 1 . 1 65 65 ARG H H 1 7.477612844 0.01289826224 . . . . . . . 128 ARG H . 51694 1 225 . 1 . 1 65 65 ARG C C 13 177.5666289 0 . . . . . . . 128 ARG C . 51694 1 226 . 1 . 1 65 65 ARG CA C 13 56.29907776 0.06079311942 . . . . . . . 128 ARG CA . 51694 1 227 . 1 . 1 65 65 ARG CB C 13 27.14206706 0.02680338545 . . . . . . . 128 ARG CB . 51694 1 228 . 1 . 1 65 65 ARG N N 15 121.4916019 0.07788939628 . . . . . . . 128 ARG N . 51694 1 229 . 1 . 1 66 66 PHE H H 1 8.091817622 0.01411788248 . . . . . . . 129 PHE H . 51694 1 230 . 1 . 1 66 66 PHE C C 13 175.7145424 0.01117499677 . . . . . . . 129 PHE C . 51694 1 231 . 1 . 1 66 66 PHE CA C 13 56.19304871 0.02675660463 . . . . . . . 129 PHE CA . 51694 1 232 . 1 . 1 66 66 PHE CB C 13 37.38665431 0.02123687305 . . . . . . . 129 PHE CB . 51694 1 233 . 1 . 1 66 66 PHE N N 15 112.3518759 0.09577042697 . . . . . . . 129 PHE N . 51694 1 234 . 1 . 1 67 67 GLY H H 1 8.204896461 0.03271673859 . . . . . . . 130 GLY H . 51694 1 235 . 1 . 1 67 67 GLY C C 13 174.6007411 0.006219411457 . . . . . . . 130 GLY C . 51694 1 236 . 1 . 1 67 67 GLY CA C 13 44.59867381 0.004587538461 . . . . . . . 130 GLY CA . 51694 1 237 . 1 . 1 67 67 GLY N N 15 111.4817101 0.1717505262 . . . . . . . 130 GLY N . 51694 1 238 . 1 . 1 68 68 ILE H H 1 7.468499388 0.02255184814 . . . . . . . 131 ILE H . 51694 1 239 . 1 . 1 68 68 ILE C C 13 174.2061071 0.01154612404 . . . . . . . 131 ILE C . 51694 1 240 . 1 . 1 68 68 ILE CA C 13 56.23994813 0.002102055799 . . . . . . . 131 ILE CA . 51694 1 241 . 1 . 1 68 68 ILE CB C 13 38.58649363 0.0006838157413 . . . . . . . 131 ILE CB . 51694 1 242 . 1 . 1 68 68 ILE N N 15 113.3730539 0.1524397621 . . . . . . . 131 ILE N . 51694 1 243 . 1 . 1 69 69 SER H H 1 8.181224636 0.03485938235 . . . . . . . 132 SER H . 51694 1 244 . 1 . 1 69 69 SER C C 13 174.7018963 0 . . . . . . . 132 SER C . 51694 1 245 . 1 . 1 69 69 SER CA C 13 53.05383726 0 . . . . . . . 132 SER CA . 51694 1 246 . 1 . 1 69 69 SER CB C 13 61.64432244 0.02728075903 . . . . . . . 132 SER CB . 51694 1 247 . 1 . 1 69 69 SER N N 15 115.4505024 0.2048916727 . . . . . . . 132 SER N . 51694 1 248 . 1 . 1 70 70 PRO C C 13 177.6857282 0.001024097027 . . . . . . . 133 PRO C . 51694 1 249 . 1 . 1 70 70 PRO CA C 13 62.29000796 0.004418288248 . . . . . . . 133 PRO CA . 51694 1 250 . 1 . 1 70 70 PRO CB C 13 28.72310483 0.0120355463 . . . . . . . 133 PRO CB . 51694 1 251 . 1 . 1 71 71 ALA H H 1 7.770115158 0.008536291136 . . . . . . . 134 ALA H . 51694 1 252 . 1 . 1 71 71 ALA C C 13 179.2179725 0.005407206889 . . . . . . . 134 ALA C . 51694 1 253 . 1 . 1 71 71 ALA CA C 13 51.3072866 0.05458595606 . . . . . . . 134 ALA CA . 51694 1 254 . 1 . 1 71 71 ALA CB C 13 15.68506708 0.01150198534 . . . . . . . 134 ALA CB . 51694 1 255 . 1 . 1 71 71 ALA N N 15 117.4423959 0.1342860353 . . . . . . . 134 ALA N . 51694 1 256 . 1 . 1 72 72 LEU H H 1 7.345061314 0.01406076267 . . . . . . . 135 LEU H . 51694 1 257 . 1 . 1 72 72 LEU C C 13 177.479368 0.005546441595 . . . . . . . 135 LEU C . 51694 1 258 . 1 . 1 72 72 LEU CA C 13 53.68176061 0.03484003902 . . . . . . . 135 LEU CA . 51694 1 259 . 1 . 1 72 72 LEU CB C 13 38.87897439 0.02212340758 . . . . . . . 135 LEU CB . 51694 1 260 . 1 . 1 72 72 LEU N N 15 115.4880103 0.1756969343 . . . . . . . 135 LEU N . 51694 1 261 . 1 . 1 73 73 PHE H H 1 7.415257055 0.03414705394 . . . . . . . 136 PHE H . 51694 1 262 . 1 . 1 73 73 PHE C C 13 174.5605919 0.0002689699733 . . . . . . . 136 PHE C . 51694 1 263 . 1 . 1 73 73 PHE CA C 13 55.89083718 0.01068466963 . . . . . . . 136 PHE CA . 51694 1 264 . 1 . 1 73 73 PHE CB C 13 37.44248038 0.0136017364 . . . . . . . 136 PHE CB . 51694 1 265 . 1 . 1 73 73 PHE N N 15 112.0615981 0.1078959451 . . . . . . . 136 PHE N . 51694 1 266 . 1 . 1 74 74 ILE H H 1 7.075930515 0.03436671169 . . . . . . . 137 ILE H . 51694 1 267 . 1 . 1 74 74 ILE C C 13 174.5262365 0.005067945557 . . . . . . . 137 ILE C . 51694 1 268 . 1 . 1 74 74 ILE CA C 13 57.6233272 0.02045601532 . . . . . . . 137 ILE CA . 51694 1 269 . 1 . 1 74 74 ILE CB C 13 36.86860617 0.0315576459 . . . . . . . 137 ILE CB . 51694 1 270 . 1 . 1 74 74 ILE N N 15 117.0814914 0.1258837277 . . . . . . . 137 ILE N . 51694 1 271 . 1 . 1 75 75 ASP H H 1 7.942524681 0.01100281146 . . . . . . . 138 ASP H . 51694 1 272 . 1 . 1 75 75 ASP C C 13 180.9530582 0 . . . . . . . 138 ASP C . 51694 1 273 . 1 . 1 75 75 ASP CA C 13 53.65154946 0 . . . . . . . 138 ASP CA . 51694 1 274 . 1 . 1 75 75 ASP CB C 13 39.86405728 0 . . . . . . . 138 ASP CB . 51694 1 275 . 1 . 1 75 75 ASP N N 15 129.2754227 0.08712027171 . . . . . . . 138 ASP N . 51694 1 stop_ save_