data_51428 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51428 _Entry.Title ; Variant 5 isolated CTD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-05-06 _Entry.Accession_date 2022-05-06 _Entry.Last_release_date 2022-05-06 _Entry.Original_release_date 2022-05-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Lauren Porter . . . . 51428 2 Mary Starich . . . . 51428 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51428 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 179 51428 '15N chemical shifts' 64 51428 '1H chemical shifts' 64 51428 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 2 . . 2022-10-10 2022-05-06 update BMRB 'update entry citation' 51428 1 . . 2022-05-16 2022-05-06 original author 'original release' 51428 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51429 'Full-length Variant 5 (CTD only)' 51428 BMRB 51433 'Variant 8 CTD' 51428 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51428 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35778397 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Many dissimilar NusG protein domains switch between alpha-helix and beta-sheet folds ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 3802 _Citation.Page_last 3802 _Citation.Year 2022 _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 Lauren Porter L. L. . . 51428 1 2 Allen Kim A. K. . . 51428 1 3 Swechha Rimal S. . . . 51428 1 4 Loren Looger L. L. . . 51428 1 5 Ananya Majumdar A. . . . 51428 1 6 Brett Mensh B. D. . . 51428 1 7 Mary Starich M. R. . . 51428 1 8 Marie-Paule Strub M. P. . . 51428 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51428 _Assembly.ID 1 _Assembly.Name 'Variant 5 CTD' _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 'Variant 5 CTD' 1 $entity_1 . . yes native no no . . . 51428 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51428 _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 ; MVDGFIDTKSEEFKKGDTIL IKDGPFKDFVGIFQEELDSK GRVSILLKTLALQPRITVDK DMIEKLHN ; _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 68 _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 1 101 MET . 51428 1 2 102 VAL . 51428 1 3 103 ASP . 51428 1 4 104 GLY . 51428 1 5 105 PHE . 51428 1 6 106 ILE . 51428 1 7 107 ASP . 51428 1 8 108 THR . 51428 1 9 109 LYS . 51428 1 10 110 SER . 51428 1 11 111 GLU . 51428 1 12 112 GLU . 51428 1 13 113 PHE . 51428 1 14 114 LYS . 51428 1 15 115 LYS . 51428 1 16 116 GLY . 51428 1 17 117 ASP . 51428 1 18 118 THR . 51428 1 19 119 ILE . 51428 1 20 120 LEU . 51428 1 21 121 ILE . 51428 1 22 122 LYS . 51428 1 23 123 ASP . 51428 1 24 124 GLY . 51428 1 25 125 PRO . 51428 1 26 126 PHE . 51428 1 27 127 LYS . 51428 1 28 128 ASP . 51428 1 29 129 PHE . 51428 1 30 130 VAL . 51428 1 31 131 GLY . 51428 1 32 132 ILE . 51428 1 33 133 PHE . 51428 1 34 134 GLN . 51428 1 35 135 GLU . 51428 1 36 136 GLU . 51428 1 37 137 LEU . 51428 1 38 138 ASP . 51428 1 39 139 SER . 51428 1 40 140 LYS . 51428 1 41 141 GLY . 51428 1 42 142 ARG . 51428 1 43 143 VAL . 51428 1 44 144 SER . 51428 1 45 145 ILE . 51428 1 46 146 LEU . 51428 1 47 147 LEU . 51428 1 48 148 LYS . 51428 1 49 149 THR . 51428 1 50 150 LEU . 51428 1 51 151 ALA . 51428 1 52 152 LEU . 51428 1 53 153 GLN . 51428 1 54 154 PRO . 51428 1 55 155 ARG . 51428 1 56 156 ILE . 51428 1 57 157 THR . 51428 1 58 158 VAL . 51428 1 59 159 ASP . 51428 1 60 160 LYS . 51428 1 61 161 ASP . 51428 1 62 162 MET . 51428 1 63 163 ILE . 51428 1 64 164 GLU . 51428 1 65 165 LYS . 51428 1 66 166 LEU . 51428 1 67 167 HIS . 51428 1 68 168 ASN . 51428 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 51428 1 . VAL 2 2 51428 1 . ASP 3 3 51428 1 . GLY 4 4 51428 1 . PHE 5 5 51428 1 . ILE 6 6 51428 1 . ASP 7 7 51428 1 . THR 8 8 51428 1 . LYS 9 9 51428 1 . SER 10 10 51428 1 . GLU 11 11 51428 1 . GLU 12 12 51428 1 . PHE 13 13 51428 1 . LYS 14 14 51428 1 . LYS 15 15 51428 1 . GLY 16 16 51428 1 . ASP 17 17 51428 1 . THR 18 18 51428 1 . ILE 19 19 51428 1 . LEU 20 20 51428 1 . ILE 21 21 51428 1 . LYS 22 22 51428 1 . ASP 23 23 51428 1 . GLY 24 24 51428 1 . PRO 25 25 51428 1 . PHE 26 26 51428 1 . LYS 27 27 51428 1 . ASP 28 28 51428 1 . PHE 29 29 51428 1 . VAL 30 30 51428 1 . GLY 31 31 51428 1 . ILE 32 32 51428 1 . PHE 33 33 51428 1 . GLN 34 34 51428 1 . GLU 35 35 51428 1 . GLU 36 36 51428 1 . LEU 37 37 51428 1 . ASP 38 38 51428 1 . SER 39 39 51428 1 . LYS 40 40 51428 1 . GLY 41 41 51428 1 . ARG 42 42 51428 1 . VAL 43 43 51428 1 . SER 44 44 51428 1 . ILE 45 45 51428 1 . LEU 46 46 51428 1 . LEU 47 47 51428 1 . LYS 48 48 51428 1 . THR 49 49 51428 1 . LEU 50 50 51428 1 . ALA 51 51 51428 1 . LEU 52 52 51428 1 . GLN 53 53 51428 1 . PRO 54 54 51428 1 . ARG 55 55 51428 1 . ILE 56 56 51428 1 . THR 57 57 51428 1 . VAL 58 58 51428 1 . ASP 59 59 51428 1 . LYS 60 60 51428 1 . ASP 61 61 51428 1 . MET 62 62 51428 1 . ILE 63 63 51428 1 . GLU 64 64 51428 1 . LYS 65 65 51428 1 . LEU 66 66 51428 1 . HIS 67 67 51428 1 . ASN 68 68 51428 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 51428 _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 . 477976 organism . 'Calditerrivibrio nitroreducens' 'Calditerrivibrio nitroreducens' . . Bacteria . Calditerrivibrio nitroreducens . . . . . . . . . . . . . 51428 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 51428 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21-DE3 . . plasmid . . pPAL7 . . . 51428 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51428 _Sample.ID 1 _Sample.Name 'Variant 5' _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 'Variant 5 CTD' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 135 . . uM . . . . 51428 1 2 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 51428 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 51428 1 4 'deuterated glycerol (Sigma Aldrich)' 'natural abundance' . . . . . . 5 . . % . . . . 51428 1 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 51428 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 51428 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'HEPES Buffer' _Sample_condition_list.Details '25 mM HEPES, 50 mM NaCl, 5% deuterated glycerol (Sigma Aldrich), 1 mM DTT' 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 51428 1 pressure 1 . atm 51428 1 temperature 308 . K 51428 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51428 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51428 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51428 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51428 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51428 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 600 MHz spectrometers equipped with z-gradient cryoprobes' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51428 _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 . . . . . . . . . . . . . . . . . 51428 1 2 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51428 1 3 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51428 1 4 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51428 1 5 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51428 1 6 '3D HN(CO)CA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51428 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 51428 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Variant 5 CTD' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51428 1 H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51428 1 N 15 TSP 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51428 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 51428 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Variant 5 CTD (isolated)' _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 3 '3D HNCO' . . . 51428 1 4 '3D CBCA(CO)NH' . . . 51428 1 5 '3D HNCA' . . . 51428 1 6 '3D HN(CO)CA' . . . 51428 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 . . 51428 1 2 $software_2 . . 51428 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET C C 13 177.644 . . . . . . . . 101 M C . 51428 1 2 . 1 . 1 2 2 VAL H H 1 9.187 . . . . . . . . 102 V HN . 51428 1 3 . 1 . 1 2 2 VAL C C 13 175.438 . . . . . . . . 102 V C . 51428 1 4 . 1 . 1 2 2 VAL CA C 13 62.197 . . . . . . . . 102 V CA . 51428 1 5 . 1 . 1 2 2 VAL CB C 13 32.675 . . . . . . . . 102 V CB . 51428 1 6 . 1 . 1 2 2 VAL N N 15 125.995 . . . . . . . . 102 V N . 51428 1 7 . 1 . 1 3 3 ASP H H 1 8.412 . . . . . . . . 103 D HN . 51428 1 8 . 1 . 1 3 3 ASP C C 13 176.454 . . . . . . . . 103 D C . 51428 1 9 . 1 . 1 3 3 ASP CA C 13 54.567 . . . . . . . . 103 D CA . 51428 1 10 . 1 . 1 3 3 ASP CB C 13 41.19 . . . . . . . . 103 D CB . 51428 1 11 . 1 . 1 3 3 ASP N N 15 124.497 . . . . . . . . 103 D N . 51428 1 12 . 1 . 1 4 4 GLY H H 1 8.258 . . . . . . . . 104 G HN . 51428 1 13 . 1 . 1 4 4 GLY C C 13 173.7 . . . . . . . . 104 G C . 51428 1 14 . 1 . 1 4 4 GLY CA C 13 44.643 . . . . . . . . 104 G CA . 51428 1 15 . 1 . 1 4 4 GLY N N 15 109.166 . . . . . . . . 104 G N . 51428 1 16 . 1 . 1 5 5 PHE H H 1 9.135 . . . . . . . . 105 F HN . 51428 1 17 . 1 . 1 5 5 PHE C C 13 175.322 . . . . . . . . 105 F C . 51428 1 18 . 1 . 1 5 5 PHE CA C 13 57.651 . . . . . . . . 105 F CA . 51428 1 19 . 1 . 1 5 5 PHE CB C 13 39.686 . . . . . . . . 105 F CB . 51428 1 20 . 1 . 1 5 5 PHE N N 15 118.597 . . . . . . . . 105 F N . 51428 1 21 . 1 . 1 6 6 ILE H H 1 7.921 . . . . . . . . 106 I HN . 51428 1 22 . 1 . 1 6 6 ILE C C 13 175.045 . . . . . . . . 106 I C . 51428 1 23 . 1 . 1 6 6 ILE CA C 13 60.773 . . . . . . . . 106 I CA . 51428 1 24 . 1 . 1 6 6 ILE CB C 13 39.111 . . . . . . . . 106 I CB . 51428 1 25 . 1 . 1 6 6 ILE N N 15 123.588 . . . . . . . . 106 I N . 51428 1 26 . 1 . 1 7 7 ASP H H 1 8.299 . . . . . . . . 107 D HN . 51428 1 27 . 1 . 1 7 7 ASP C C 13 176.431 . . . . . . . . 107 D C . 51428 1 28 . 1 . 1 7 7 ASP CA C 13 53.762 . . . . . . . . 107 D CA . 51428 1 29 . 1 . 1 7 7 ASP CB C 13 41.220 . . . . . . . . 107 D CB . 51428 1 30 . 1 . 1 7 7 ASP N N 15 124.842 . . . . . . . . 107 D N . 51428 1 31 . 1 . 1 8 8 THR H H 1 8.086 . . . . . . . . 108 T HN . 51428 1 32 . 1 . 1 8 8 THR C C 13 174.722 . . . . . . . . 108 T C . 51428 1 33 . 1 . 1 8 8 THR CA C 13 61.978 . . . . . . . . 108 T CA . 51428 1 34 . 1 . 1 8 8 THR CB C 13 69.591 . . . . . . . . 108 T CB . 51428 1 35 . 1 . 1 8 8 THR N N 15 115.528 . . . . . . . . 108 T N . 51428 1 36 . 1 . 1 9 9 LYS H H 1 8.299 . . . . . . . . 109 K HN . 51428 1 37 . 1 . 1 9 9 LYS C C 13 176.662 . . . . . . . . 109 K C . 51428 1 38 . 1 . 1 9 9 LYS CA C 13 56.446 . . . . . . . . 109 K CA . 51428 1 39 . 1 . 1 9 9 LYS CB C 13 32.566 . . . . . . . . 109 K CB . 51428 1 40 . 1 . 1 9 9 LYS N N 15 123.462 . . . . . . . . 109 K N . 51428 1 41 . 1 . 1 10 10 SER H H 1 8.200 . . . . . . . . 110 S HN . 51428 1 42 . 1 . 1 10 10 SER C C 13 174.236 . . . . . . . . 110 S C . 51428 1 43 . 1 . 1 10 10 SER CA C 13 58.253 . . . . . . . . 110 S CA . 51428 1 44 . 1 . 1 10 10 SER CB C 13 63.785 . . . . . . . . 110 S CB . 51428 1 45 . 1 . 1 10 10 SER N N 15 117.042 . . . . . . . . 110 S N . 51428 1 46 . 1 . 1 11 11 GLU H H 1 8.287 . . . . . . . . 111 E HN . 51428 1 47 . 1 . 1 11 11 GLU C C 13 175.530 . . . . . . . . 111 E C . 51428 1 48 . 1 . 1 11 11 GLU CA C 13 55.980 . . . . . . . . 111 E CA . 51428 1 49 . 1 . 1 11 11 GLU CB C 13 30.238 . . . . . . . . 111 E CB . 51428 1 50 . 1 . 1 11 11 GLU N N 15 122.835 . . . . . . . . 111 E N . 51428 1 51 . 1 . 1 12 12 GLU H H 1 8.049 . . . . . . . . 112 E HN . 51428 1 52 . 1 . 1 12 12 GLU C C 13 175.415 . . . . . . . . 112 E C . 51428 1 53 . 1 . 1 12 12 GLU CA C 13 55.898 . . . . . . . . 112 E CA . 51428 1 54 . 1 . 1 12 12 GLU CB C 13 30.430 . . . . . . . . 112 E CB . 51428 1 55 . 1 . 1 12 12 GLU N N 15 122.359 . . . . . . . . 112 E N . 51428 1 56 . 1 . 1 13 13 PHE H H 1 7.916 . . . . . . . . 113 F HN . 51428 1 57 . 1 . 1 13 13 PHE C C 13 174.283 . . . . . . . . 113 F C . 51428 1 58 . 1 . 1 13 13 PHE CA C 13 56.884 . . . . . . . . 113 F CA . 51428 1 59 . 1 . 1 13 13 PHE CB C 13 39.631 . . . . . . . . 113 F CB . 51428 1 60 . 1 . 1 13 13 PHE N N 15 120.453 . . . . . . . . 113 F N . 51428 1 61 . 1 . 1 14 14 LYS H H 1 8.753 . . . . . . . . 114 K HN . 51428 1 62 . 1 . 1 14 14 LYS C C 13 175.299 . . . . . . . . 114 K C . 51428 1 63 . 1 . 1 14 14 LYS CA C 13 53.926 . . . . . . . . 114 K CA . 51428 1 64 . 1 . 1 14 14 LYS CB C 13 35.660 . . . . . . . . 114 K CB . 51428 1 65 . 1 . 1 14 14 LYS N N 15 122.258 . . . . . . . . 114 K N . 51428 1 66 . 1 . 1 15 15 LYS H H 1 8.640 . . . . . . . . 115 K HN . 51428 1 67 . 1 . 1 15 15 LYS C C 13 178.025 . . . . . . . . 115 K C . 51428 1 68 . 1 . 1 15 15 LYS CA C 13 58.527 . . . . . . . . 115 K CA . 51428 1 69 . 1 . 1 15 15 LYS CB C 13 31.963 . . . . . . . . 115 K CB . 51428 1 70 . 1 . 1 15 15 LYS N N 15 122.635 . . . . . . . . 115 K N . 51428 1 71 . 1 . 1 16 16 GLY H H 1 9.029 . . . . . . . . 116 G HN . 51428 1 72 . 1 . 1 16 16 GLY C C 13 174.768 . . . . . . . . 116 G C . 51428 1 73 . 1 . 1 16 16 GLY CA C 13 44.543 . . . . . . . . 116 G CA . 51428 1 74 . 1 . 1 16 16 GLY N N 15 115.261 . . . . . . . . 116 G N . 51428 1 75 . 1 . 1 17 17 ASP H H 1 8.528 . . . . . . . . 117 D HN . 51428 1 76 . 1 . 1 17 17 ASP C C 13 176.061 . . . . . . . . 117 D C . 51428 1 77 . 1 . 1 17 17 ASP CA C 13 55.789 . . . . . . . . 117 D CA . 51428 1 78 . 1 . 1 17 17 ASP CB C 13 41.329 . . . . . . . . 117 D CB . 51428 1 79 . 1 . 1 17 17 ASP N N 15 122.779 . . . . . . . . 117 D N . 51428 1 80 . 1 . 1 18 18 THR H H 1 8.814 . . . . . . . . 118 T HN . 51428 1 81 . 1 . 1 18 18 THR C C 13 174.652 . . . . . . . . 118 T C . 51428 1 82 . 1 . 1 18 18 THR CA C 13 63.375 . . . . . . . . 118 T CA . 51428 1 83 . 1 . 1 18 18 THR CB C 13 68.468 . . . . . . . . 118 T CB . 51428 1 84 . 1 . 1 18 18 THR N N 15 119.550 . . . . . . . . 118 T N . 51428 1 85 . 1 . 1 19 19 ILE H H 1 9.290 . . . . . . . . 119 I HN . 51428 1 86 . 1 . 1 19 19 ILE C C 13 172.920 . . . . . . . . 119 I C . 51428 1 87 . 1 . 1 19 19 ILE CA C 13 56.966 . . . . . . . . 119 I CA . 51428 1 88 . 1 . 1 19 19 ILE CB C 13 42.698 . . . . . . . . 119 I CB . 51428 1 89 . 1 . 1 19 19 ILE N N 15 121.531 . . . . . . . . 119 I N . 51428 1 90 . 1 . 1 20 20 LEU H H 1 9.207 . . . . . . . . 120 L HN . 51428 1 91 . 1 . 1 20 20 LEU C C 13 175.819 . . . . . . . . 120 L C . 51428 1 92 . 1 . 1 20 20 LEU CA C 13 53.105 . . . . . . . . 120 L CA . 51428 1 93 . 1 . 1 20 20 LEU CB C 13 46.259 . . . . . . . . 120 L CB . 51428 1 94 . 1 . 1 20 20 LEU N N 15 123.588 . . . . . . . . 120 L N . 51428 1 95 . 1 . 1 21 21 ILE H H 1 8.337 . . . . . . . . 121 I HN . 51428 1 96 . 1 . 1 21 21 ILE C C 13 177.043 . . . . . . . . 121 I C . 51428 1 97 . 1 . 1 21 21 ILE CA C 13 62.000 . . . . . . . . 121 I CA . 51428 1 98 . 1 . 1 21 21 ILE CB C 13 39.900 . . . . . . . . 121 I CB . 51428 1 99 . 1 . 1 21 21 ILE N N 15 126.071 . . . . . . . . 121 I N . 51428 1 100 . 1 . 1 22 22 LYS H H 1 8.023 . . . . . . . . 122 K HN . 51428 1 101 . 1 . 1 22 22 LYS C C 13 175.472 . . . . . . . . 122 K C . 51428 1 102 . 1 . 1 22 22 LYS CA C 13 56.638 . . . . . . . . 122 K CA . 51428 1 103 . 1 . 1 22 22 LYS CB C 13 33.031 . . . . . . . . 122 K CB . 51428 1 104 . 1 . 1 22 22 LYS N N 15 116.045 . . . . . . . . 122 K N . 51428 1 105 . 1 . 1 23 23 ASP H H 1 7.492 . . . . . . . . 123 D HN . 51428 1 106 . 1 . 1 23 23 ASP CA C 13 52.995 . . . . . . . . 123 D CA . 51428 1 107 . 1 . 1 23 23 ASP CB C 13 44.999 . . . . . . . . 123 D CB . 51428 1 108 . 1 . 1 23 23 ASP N N 15 115.813 . . . . . . . . 123 D N . 51428 1 109 . 1 . 1 24 24 GLY H H 1 8.661 . . . . . . . . 124 G HN . 51428 1 110 . 1 . 1 24 24 GLY N N 15 105.906 . . . . . . . . 124 G N . 51428 1 111 . 1 . 1 25 25 PRO C C 13 176.188 . . . . . . . . 125 P C . 51428 1 112 . 1 . 1 26 26 PHE H H 1 8.731 . . . . . . . . 126 F HN . 51428 1 113 . 1 . 1 26 26 PHE C C 13 177.644 . . . . . . . . 126 F C . 51428 1 114 . 1 . 1 26 26 PHE CA C 13 56.500 . . . . . . . . 126 F CA . 51428 1 115 . 1 . 1 26 26 PHE CB C 13 37.200 . . . . . . . . 126 F CB . 51428 1 116 . 1 . 1 26 26 PHE N N 15 124.831 . . . . . . . . 126 F N . 51428 1 117 . 1 . 1 27 27 LYS H H 1 9.187 . . . . . . . . 127 K HN . 51428 1 118 . 1 . 1 27 27 LYS C C 13 176.720 . . . . . . . . 127 K C . 51428 1 119 . 1 . 1 27 27 LYS CA C 13 58.801 . . . . . . . . 127 K CA . 51428 1 120 . 1 . 1 27 27 LYS CB C 13 32.401 . . . . . . . . 127 K CB . 51428 1 121 . 1 . 1 27 27 LYS N N 15 125.995 . . . . . . . . 127 K N . 51428 1 122 . 1 . 1 28 28 ASP H H 1 8.956 . . . . . . . . 128 D HN . 51428 1 123 . 1 . 1 28 28 ASP C C 13 175.934 . . . . . . . . 128 D C . 51428 1 124 . 1 . 1 28 28 ASP CA C 13 57.541 . . . . . . . . 128 D CA . 51428 1 125 . 1 . 1 28 28 ASP CB C 13 38.755 . . . . . . . . 128 D CB . 51428 1 126 . 1 . 1 28 28 ASP N N 15 117.894 . . . . . . . . 128 D N . 51428 1 127 . 1 . 1 29 29 PHE H H 1 8.540 . . . . . . . . 129 F HN . 51428 1 128 . 1 . 1 29 29 PHE C C 13 174.548 . . . . . . . . 129 F C . 51428 1 129 . 1 . 1 29 29 PHE CA C 13 58.746 . . . . . . . . 129 F CA . 51428 1 130 . 1 . 1 29 29 PHE CB C 13 39.193 . . . . . . . . 129 F CB . 51428 1 131 . 1 . 1 29 29 PHE N N 15 120.578 . . . . . . . . 129 F N . 51428 1 132 . 1 . 1 30 30 VAL H H 1 8.076 . . . . . . . . 130 V HN . 51428 1 133 . 1 . 1 30 30 VAL C C 13 176.558 . . . . . . . . 130 V C . 51428 1 134 . 1 . 1 30 30 VAL CA C 13 60.554 . . . . . . . . 130 V CA . 51428 1 135 . 1 . 1 30 30 VAL CB C 13 33.333 . . . . . . . . 130 V CB . 51428 1 136 . 1 . 1 30 30 VAL N N 15 118.571 . . . . . . . . 130 V N . 51428 1 137 . 1 . 1 31 31 GLY H H 1 9.062 . . . . . . . . 131 G HN . 51428 1 138 . 1 . 1 31 31 GLY C C 13 173.682 . . . . . . . . 131 G C . 51428 1 139 . 1 . 1 31 31 GLY CA C 13 45.547 . . . . . . . . 131 G CA . 51428 1 140 . 1 . 1 31 31 GLY N N 15 111.448 . . . . . . . . 131 G N . 51428 1 141 . 1 . 1 32 32 ILE H H 1 8.056 . . . . . . . . 132 I HN . 51428 1 142 . 1 . 1 32 32 ILE C C 13 177.575 . . . . . . . . 132 I C . 51428 1 143 . 1 . 1 32 32 ILE CA C 13 58.308 . . . . . . . . 132 I CA . 51428 1 144 . 1 . 1 32 32 ILE CB C 13 39.494 . . . . . . . . 132 I CB . 51428 1 145 . 1 . 1 32 32 ILE N N 15 120.252 . . . . . . . . 132 I N . 51428 1 146 . 1 . 1 33 33 PHE H H 1 9.777 . . . . . . . . 133 F HN . 51428 1 147 . 1 . 1 33 33 PHE C C 13 174.826 . . . . . . . . 133 F C . 51428 1 148 . 1 . 1 33 33 PHE CA C 13 60.855 . . . . . . . . 133 F CA . 51428 1 149 . 1 . 1 33 33 PHE CB C 13 39.659 . . . . . . . . 133 F CB . 51428 1 150 . 1 . 1 33 33 PHE N N 15 130.686 . . . . . . . . 133 F N . 51428 1 151 . 1 . 1 34 34 GLN H H 1 7.815 . . . . . . . . 134 Q HN . 51428 1 152 . 1 . 1 34 34 GLN CA C 13 56.336 . . . . . . . . 134 Q CA . 51428 1 153 . 1 . 1 34 34 GLN CB C 13 31.032 . . . . . . . . 134 Q CB . 51428 1 154 . 1 . 1 34 34 GLN N N 15 125.544 . . . . . . . . 134 Q N . 51428 1 155 . 1 . 1 35 35 GLU H H 1 9.152 . . . . . . . . 135 E HN . 51428 1 156 . 1 . 1 35 35 GLU C C 13 173.832 . . . . . . . . 135 E C . 51428 1 157 . 1 . 1 35 35 GLU CA C 13 54.967 . . . . . . . . 135 E CA . 51428 1 158 . 1 . 1 35 35 GLU CB C 13 31.854 . . . . . . . . 135 E CB . 51428 1 159 . 1 . 1 35 35 GLU N N 15 117.016 . . . . . . . . 135 E N . 51428 1 160 . 1 . 1 36 36 GLU H H 1 8.879 . . . . . . . . 136 E HN . 51428 1 161 . 1 . 1 36 36 GLU C C 13 176.188 . . . . . . . . 136 E C . 51428 1 162 . 1 . 1 36 36 GLU CA C 13 56.446 . . . . . . . . 136 E CA . 51428 1 163 . 1 . 1 36 36 GLU CB C 13 30.265 . . . . . . . . 136 E CB . 51428 1 164 . 1 . 1 36 36 GLU N N 15 121.682 . . . . . . . . 136 E N . 51428 1 165 . 1 . 1 37 37 LEU H H 1 8.733 . . . . . . . . 137 L HN . 51428 1 166 . 1 . 1 37 37 LEU C C 13 176.812 . . . . . . . . 137 L C . 51428 1 167 . 1 . 1 37 37 LEU CA C 13 55.624 . . . . . . . . 137 L CA . 51428 1 168 . 1 . 1 37 37 LEU CB C 13 42.863 . . . . . . . . 137 L CB . 51428 1 169 . 1 . 1 37 37 LEU N N 15 124.942 . . . . . . . . 137 L N . 51428 1 170 . 1 . 1 38 38 ASP H H 1 7.858 . . . . . . . . 138 D HN . 51428 1 171 . 1 . 1 38 38 ASP C C 13 174.479 . . . . . . . . 138 D C . 51428 1 172 . 1 . 1 38 38 ASP N N 15 116.590 . . . . . . . . 138 D N . 51428 1 173 . 1 . 1 39 39 SER C C 13 174.710 . . . . . . . . 139 S C . 51428 1 174 . 1 . 1 39 39 SER CA C 13 58.637 . . . . . . . . 139 S CA . 51428 1 175 . 1 . 1 39 39 SER CB C 13 63.341 . . . . . . . . 139 S CB . 51428 1 176 . 1 . 1 40 40 LYS H H 1 8.302 . . . . . . . . 140 K HN . 51428 1 177 . 1 . 1 40 40 LYS C C 13 177.159 . . . . . . . . 140 K C . 51428 1 178 . 1 . 1 40 40 LYS CA C 13 56.336 . . . . . . . . 140 K CA . 51428 1 179 . 1 . 1 40 40 LYS CB C 13 32.182 . . . . . . . . 140 K CB . 51428 1 180 . 1 . 1 40 40 LYS N N 15 121.606 . . . . . . . . 140 K N . 51428 1 181 . 1 . 1 41 41 GLY H H 1 8.384 . . . . . . . . 141 G HN . 51428 1 182 . 1 . 1 41 41 GLY C C 13 173.740 . . . . . . . . 141 G C . 51428 1 183 . 1 . 1 41 41 GLY CA C 13 45.930 . . . . . . . . 141 G CA . 51428 1 184 . 1 . 1 41 41 GLY N N 15 108.664 . . . . . . . . 141 G N . 51428 1 185 . 1 . 1 42 42 ARG H H 1 7.986 . . . . . . . . 142 R HN . 51428 1 186 . 1 . 1 42 42 ARG C C 13 176.212 . . . . . . . . 142 R C . 51428 1 187 . 1 . 1 42 42 ARG CA C 13 56.391 . . . . . . . . 142 R CA . 51428 1 188 . 1 . 1 42 42 ARG CB C 13 30.923 . . . . . . . . 142 R CB . 51428 1 189 . 1 . 1 42 42 ARG N N 15 120.578 . . . . . . . . 142 R N . 51428 1 190 . 1 . 1 43 43 VAL H H 1 9.180 . . . . . . . . 143 V HN . 51428 1 191 . 1 . 1 43 43 VAL C C 13 172.770 . . . . . . . . 143 V C . 51428 1 192 . 1 . 1 43 43 VAL CA C 13 58.582 . . . . . . . . 143 V CA . 51428 1 193 . 1 . 1 43 43 VAL CB C 13 34.647 . . . . . . . . 143 V CB . 51428 1 194 . 1 . 1 43 43 VAL N N 15 116.640 . . . . . . . . 143 V N . 51428 1 195 . 1 . 1 44 44 SER H H 1 8.533 . . . . . . . . 144 S HN . 51428 1 196 . 1 . 1 44 44 SER C C 13 173.694 . . . . . . . . 144 S C . 51428 1 197 . 1 . 1 44 44 SER CA C 13 55.296 . . . . . . . . 144 S CA . 51428 1 198 . 1 . 1 44 44 SER CB C 13 64.552 . . . . . . . . 144 S CB . 51428 1 199 . 1 . 1 44 44 SER N N 15 114.859 . . . . . . . . 144 S N . 51428 1 200 . 1 . 1 45 45 ILE H H 1 8.768 . . . . . . . . 145 I HN . 51428 1 201 . 1 . 1 45 45 ILE C C 13 173.578 . . . . . . . . 145 I C . 51428 1 202 . 1 . 1 45 45 ILE CA C 13 57.322 . . . . . . . . 145 I CA . 51428 1 203 . 1 . 1 45 45 ILE CB C 13 40.508 . . . . . . . . 145 I CB . 51428 1 204 . 1 . 1 45 45 ILE N N 15 123.964 . . . . . . . . 145 I N . 51428 1 205 . 1 . 1 46 46 LEU H H 1 8.600 . . . . . . . . 146 L HN . 51428 1 206 . 1 . 1 46 46 LEU C C 13 176.674 . . . . . . . . 146 L C . 51428 1 207 . 1 . 1 46 46 LEU CA C 13 53.269 . . . . . . . . 146 L CA . 51428 1 208 . 1 . 1 46 46 LEU CB C 13 44.615 . . . . . . . . 146 L CB . 51428 1 209 . 1 . 1 46 46 LEU N N 15 124.466 . . . . . . . . 146 L N . 51428 1 210 . 1 . 1 47 47 LEU H H 1 8.824 . . . . . . . . 147 L HN . 51428 1 211 . 1 . 1 47 47 LEU C C 13 176.373 . . . . . . . . 147 L C . 51428 1 212 . 1 . 1 47 47 LEU CA C 13 54.474 . . . . . . . . 147 L CA . 51428 1 213 . 1 . 1 47 47 LEU CB C 13 40.398 . . . . . . . . 147 L CB . 51428 1 214 . 1 . 1 47 47 LEU N N 15 127.801 . . . . . . . . 147 L N . 51428 1 215 . 1 . 1 48 48 LYS H H 1 7.906 . . . . . . . . 148 K HN . 51428 1 216 . 1 . 1 48 48 LYS CA C 13 60.061 . . . . . . . . 148 K CA . 51428 1 217 . 1 . 1 48 48 LYS CB C 13 32.987 . . . . . . . . 148 K CB . 51428 1 218 . 1 . 1 48 48 LYS N N 15 121.932 . . . . . . . . 148 K N . 51428 1 219 . 1 . 1 49 49 THR H H 1 8.480 . . . . . . . . 149 T HN . 51428 1 220 . 1 . 1 49 49 THR CA C 13 58.418 . . . . . . . . 149 T CA . 51428 1 221 . 1 . 1 49 49 THR CB C 13 68.900 . . . . . . . . 149 T CB . 51428 1 222 . 1 . 1 49 49 THR N N 15 114.981 . . . . . . . . 149 T N . 51428 1 223 . 1 . 1 50 50 LEU H H 1 7.831 . . . . . . . . 150 L HN . 51428 1 224 . 1 . 1 50 50 LEU CA C 13 56.556 . . . . . . . . 150 L CA . 51428 1 225 . 1 . 1 50 50 LEU CB C 13 41.900 . . . . . . . . 150 L CB . 51428 1 226 . 1 . 1 50 50 LEU N N 15 122.472 . . . . . . . . 150 L N . 51428 1 227 . 1 . 1 51 51 ALA H H 1 8.149 . . . . . . . . 151 A HN . 51428 1 228 . 1 . 1 51 51 ALA C C 13 178.106 . . . . . . . . 151 A C . 51428 1 229 . 1 . 1 51 51 ALA CA C 13 53.872 . . . . . . . . 151 A CA . 51428 1 230 . 1 . 1 51 51 ALA CB C 13 19.003 . . . . . . . . 151 A CB . 51428 1 231 . 1 . 1 51 51 ALA N N 15 117.018 . . . . . . . . 151 A N . 51428 1 232 . 1 . 1 52 52 LEU H H 1 8.299 . . . . . . . . 152 L HN . 51428 1 233 . 1 . 1 52 52 LEU C C 13 176.466 . . . . . . . . 152 L C . 51428 1 234 . 1 . 1 52 52 LEU CA C 13 55.843 . . . . . . . . 152 L CA . 51428 1 235 . 1 . 1 52 52 LEU CB C 13 40.836 . . . . . . . . 152 L CB . 51428 1 236 . 1 . 1 52 52 LEU N N 15 116.239 . . . . . . . . 152 L N . 51428 1 237 . 1 . 1 53 53 GLN H H 1 8.066 . . . . . . . . 153 Q HN . 51428 1 238 . 1 . 1 53 53 GLN N N 15 116.314 . . . . . . . . 153 Q N . 51428 1 239 . 1 . 1 54 54 PRO C C 13 175.426 . . . . . . . . 154 P C . 51428 1 240 . 1 . 1 54 54 PRO CA C 13 63.073 . . . . . . . . 154 P CA . 51428 1 241 . 1 . 1 54 54 PRO CB C 13 32.237 . . . . . . . . 154 P CB . 51428 1 242 . 1 . 1 55 55 ARG H H 1 7.903 . . . . . . . . 155 R HN . 51428 1 243 . 1 . 1 55 55 ARG C C 13 176.466 . . . . . . . . 155 R C . 51428 1 244 . 1 . 1 55 55 ARG CA C 13 54.786 . . . . . . . . 155 R CA . 51428 1 245 . 1 . 1 55 55 ARG CB C 13 31.306 . . . . . . . . 155 R CB . 51428 1 246 . 1 . 1 55 55 ARG N N 15 119.374 . . . . . . . . 155 R N . 51428 1 247 . 1 . 1 56 56 ILE H H 1 8.743 . . . . . . . . 156 I HN . 51428 1 248 . 1 . 1 56 56 ILE C C 13 174.156 . . . . . . . . 156 I C . 51428 1 249 . 1 . 1 56 56 ILE CA C 13 59.075 . . . . . . . . 156 I CA . 51428 1 250 . 1 . 1 56 56 ILE CB C 13 41.644 . . . . . . . . 156 I CB . 51428 1 251 . 1 . 1 56 56 ILE N N 15 119.499 . . . . . . . . 156 I N . 51428 1 252 . 1 . 1 57 57 THR H H 1 8.136 . . . . . . . . 157 T HN . 51428 1 253 . 1 . 1 57 57 THR C C 13 174.179 . . . . . . . . 157 T C . 51428 1 254 . 1 . 1 57 57 THR CA C 13 60.718 . . . . . . . . 157 T CA . 51428 1 255 . 1 . 1 57 57 THR CB C 13 70.368 . . . . . . . . 157 T CB . 51428 1 256 . 1 . 1 57 57 THR N N 15 116.540 . . . . . . . . 157 T N . 51428 1 257 . 1 . 1 58 58 VAL H H 1 8.731 . . . . . . . . 158 V HN . 51428 1 258 . 1 . 1 58 58 VAL C C 13 173.555 . . . . . . . . 158 V C . 51428 1 259 . 1 . 1 58 58 VAL CA C 13 58.801 . . . . . . . . 158 V CA . 51428 1 260 . 1 . 1 58 58 VAL CB C 13 36.071 . . . . . . . . 158 V CB . 51428 1 261 . 1 . 1 58 58 VAL N N 15 119.800 . . . . . . . . 158 V N . 51428 1 262 . 1 . 1 59 59 ASP H H 1 7.805 . . . . . . . . 159 D HN . 51428 1 263 . 1 . 1 59 59 ASP C C 13 177.944 . . . . . . . . 159 D C . 51428 1 264 . 1 . 1 59 59 ASP CA C 13 54.337 . . . . . . . . 159 D CA . 51428 1 265 . 1 . 1 59 59 ASP CB C 13 42.069 . . . . . . . . 159 D CB . 51428 1 266 . 1 . 1 59 59 ASP N N 15 122.158 . . . . . . . . 159 D N . 51428 1 267 . 1 . 1 60 60 LYS H H 1 8.972 . . . . . . . . 160 K HN . 51428 1 268 . 1 . 1 60 60 LYS C C 13 176.928 . . . . . . . . 160 K C . 51428 1 269 . 1 . 1 60 60 LYS CA C 13 59.677 . . . . . . . . 160 K CA . 51428 1 270 . 1 . 1 60 60 LYS CB C 13 32.511 . . . . . . . . 160 K CB . 51428 1 271 . 1 . 1 60 60 LYS N N 15 124.039 . . . . . . . . 160 K N . 51428 1 272 . 1 . 1 61 61 ASP H H 1 8.505 . . . . . . . . 161 D HN . 51428 1 273 . 1 . 1 61 61 ASP CA C 13 55.405 . . . . . . . . 161 D CA . 51428 1 274 . 1 . 1 61 61 ASP CB C 13 39.960 . . . . . . . . 161 D CB . 51428 1 275 . 1 . 1 61 61 ASP N N 15 115.311 . . . . . . . . 161 D N . 51428 1 276 . 1 . 1 62 62 MET H H 1 8.004 . . . . . . . . 162 M HN . 51428 1 277 . 1 . 1 62 62 MET C C 13 173.116 . . . . . . . . 162 M C . 51428 1 278 . 1 . 1 62 62 MET CA C 13 56.572 . . . . . . . . 162 M CA . 51428 1 279 . 1 . 1 62 62 MET CB C 13 37.221 . . . . . . . . 162 M CB . 51428 1 280 . 1 . 1 62 62 MET N N 15 115.743 . . . . . . . . 162 M N . 51428 1 281 . 1 . 1 63 63 ILE H H 1 7.176 . . . . . . . . 163 I HN . 51428 1 282 . 1 . 1 63 63 ILE C C 13 174.133 . . . . . . . . 163 I C . 51428 1 283 . 1 . 1 63 63 ILE CA C 13 59.020 . . . . . . . . 163 I CA . 51428 1 284 . 1 . 1 63 63 ILE CB C 13 41.740 . . . . . . . . 163 I CB . 51428 1 285 . 1 . 1 63 63 ILE N N 15 120.051 . . . . . . . . 163 I N . 51428 1 286 . 1 . 1 64 64 GLU H H 1 8.598 . . . . . . . . 164 E HN . 51428 1 287 . 1 . 1 64 64 GLU C C 13 174.849 . . . . . . . . 164 E C . 51428 1 288 . 1 . 1 64 64 GLU CA C 13 54.283 . . . . . . . . 164 E CA . 51428 1 289 . 1 . 1 64 64 GLU CB C 13 34.346 . . . . . . . . 164 E CB . 51428 1 290 . 1 . 1 64 64 GLU N N 15 117.957 . . . . . . . . 164 E N . 51428 1 291 . 1 . 1 65 65 LYS H H 1 9.265 . . . . . . . . 165 K HN . 51428 1 292 . 1 . 1 65 65 LYS C C 13 175.911 . . . . . . . . 165 K C . 51428 1 293 . 1 . 1 65 65 LYS CA C 13 57.815 . . . . . . . . 165 K CA . 51428 1 294 . 1 . 1 65 65 LYS CB C 13 32.894 . . . . . . . . 165 K CB . 51428 1 295 . 1 . 1 65 65 LYS N N 15 124.190 . . . . . . . . 165 K N . 51428 1 296 . 1 . 1 66 66 LEU H H 1 8.212 . . . . . . . . 166 L HN . 51428 1 297 . 1 . 1 66 66 LEU C C 13 176.373 . . . . . . . . 166 L C . 51428 1 298 . 1 . 1 66 66 LEU CA C 13 54.748 . . . . . . . . 166 L CA . 51428 1 299 . 1 . 1 66 66 LEU CB C 13 43.137 . . . . . . . . 166 L CB . 51428 1 300 . 1 . 1 66 66 LEU N N 15 125.745 . . . . . . . . 166 L N . 51428 1 301 . 1 . 1 67 67 HIS H H 1 8.407 . . . . . . . . 167 H HN . 51428 1 302 . 1 . 1 67 67 HIS C C 13 173.601 . . . . . . . . 167 H C . 51428 1 303 . 1 . 1 67 67 HIS CA C 13 55.351 . . . . . . . . 167 H CA . 51428 1 304 . 1 . 1 67 67 HIS CB C 13 30.156 . . . . . . . . 167 H CB . 51428 1 305 . 1 . 1 67 67 HIS N N 15 120.402 . . . . . . . . 167 H N . 51428 1 306 . 1 . 1 68 68 ASN H H 1 8.161 . . . . . . . . 168 N HN . 51428 1 307 . 1 . 1 68 68 ASN N N 15 125.394 . . . . . . . . 168 N N . 51428 1 stop_ save_