data_51433 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51433 _Entry.Title ; Variant 8 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 . . . . 51433 2 Ananya Majumdar . . . . 51433 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51433 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 163 51433 '15N chemical shifts' 54 51433 '1H chemical shifts' 54 51433 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' 51433 1 . . 2022-05-16 2022-05-06 original author 'original release' 51433 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51428 'Variant 5 isolated CTD' 51433 BMRB 51429 'Full-length Variant 5 (CTD only)' 51433 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51433 _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. . . 51433 1 2 Allen Kim A. K. . . 51433 1 3 Swechha Rimal S. . . . 51433 1 4 Loren Looger L. L. . . 51433 1 5 Ananya Majumdar A. . . . 51433 1 6 Brett Mensh B. D. . . 51433 1 7 Mary Starich M. R. . . 51433 1 8 Marie-Paule Strub M. P. . . 51433 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51433 _Assembly.ID 1 _Assembly.Name 'Variant 8 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 8 CTD' 1 $entity_1 . . yes native no no . . . 51433 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51433 _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 ; AELERIDVPFRVGDSVKVID GPFTDFSGVVQEVNSEKMKL KVMINIFGRKTPVELDFTQV EIEK ; _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 64 _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 1 113 ALA . 51433 1 2 114 GLU . 51433 1 3 115 LEU . 51433 1 4 116 GLU . 51433 1 5 117 ARG . 51433 1 6 118 ILE . 51433 1 7 119 ASP . 51433 1 8 120 VAL . 51433 1 9 121 PRO . 51433 1 10 122 PHE . 51433 1 11 123 ARG . 51433 1 12 124 VAL . 51433 1 13 125 GLY . 51433 1 14 126 ASP . 51433 1 15 127 SER . 51433 1 16 128 VAL . 51433 1 17 129 LYS . 51433 1 18 130 VAL . 51433 1 19 131 ILE . 51433 1 20 132 ASP . 51433 1 21 133 GLY . 51433 1 22 134 PRO . 51433 1 23 135 PHE . 51433 1 24 136 THR . 51433 1 25 137 ASP . 51433 1 26 138 PHE . 51433 1 27 139 SER . 51433 1 28 140 GLY . 51433 1 29 141 VAL . 51433 1 30 142 VAL . 51433 1 31 143 GLN . 51433 1 32 144 GLU . 51433 1 33 145 VAL . 51433 1 34 146 ASN . 51433 1 35 147 SER . 51433 1 36 148 GLU . 51433 1 37 149 LYS . 51433 1 38 150 MET . 51433 1 39 151 LYS . 51433 1 40 152 LEU . 51433 1 41 153 LYS . 51433 1 42 154 VAL . 51433 1 43 155 MET . 51433 1 44 156 ILE . 51433 1 45 157 ASN . 51433 1 46 158 ILE . 51433 1 47 159 PHE . 51433 1 48 160 GLY . 51433 1 49 161 ARG . 51433 1 50 162 LYS . 51433 1 51 163 THR . 51433 1 52 164 PRO . 51433 1 53 165 VAL . 51433 1 54 166 GLU . 51433 1 55 167 LEU . 51433 1 56 168 ASP . 51433 1 57 169 PHE . 51433 1 58 170 THR . 51433 1 59 171 GLN . 51433 1 60 172 VAL . 51433 1 61 173 GLU . 51433 1 62 174 ILE . 51433 1 63 175 GLU . 51433 1 64 176 LYS . 51433 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 . ALA 1 1 51433 1 . GLU 2 2 51433 1 . LEU 3 3 51433 1 . GLU 4 4 51433 1 . ARG 5 5 51433 1 . ILE 6 6 51433 1 . ASP 7 7 51433 1 . VAL 8 8 51433 1 . PRO 9 9 51433 1 . PHE 10 10 51433 1 . ARG 11 11 51433 1 . VAL 12 12 51433 1 . GLY 13 13 51433 1 . ASP 14 14 51433 1 . SER 15 15 51433 1 . VAL 16 16 51433 1 . LYS 17 17 51433 1 . VAL 18 18 51433 1 . ILE 19 19 51433 1 . ASP 20 20 51433 1 . GLY 21 21 51433 1 . PRO 22 22 51433 1 . PHE 23 23 51433 1 . THR 24 24 51433 1 . ASP 25 25 51433 1 . PHE 26 26 51433 1 . SER 27 27 51433 1 . GLY 28 28 51433 1 . VAL 29 29 51433 1 . VAL 30 30 51433 1 . GLN 31 31 51433 1 . GLU 32 32 51433 1 . VAL 33 33 51433 1 . ASN 34 34 51433 1 . SER 35 35 51433 1 . GLU 36 36 51433 1 . LYS 37 37 51433 1 . MET 38 38 51433 1 . LYS 39 39 51433 1 . LEU 40 40 51433 1 . LYS 41 41 51433 1 . VAL 42 42 51433 1 . MET 43 43 51433 1 . ILE 44 44 51433 1 . ASN 45 45 51433 1 . ILE 46 46 51433 1 . PHE 47 47 51433 1 . GLY 48 48 51433 1 . ARG 49 49 51433 1 . LYS 50 50 51433 1 . THR 51 51 51433 1 . PRO 52 52 51433 1 . VAL 53 53 51433 1 . GLU 54 54 51433 1 . LEU 55 55 51433 1 . ASP 56 56 51433 1 . PHE 57 57 51433 1 . THR 58 58 51433 1 . GLN 59 59 51433 1 . VAL 60 60 51433 1 . GLU 61 61 51433 1 . ILE 62 62 51433 1 . GLU 63 63 51433 1 . LYS 64 64 51433 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 51433 _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 . 1643429 organism . 'Candidatus Kryptobacter tengchongensis' 'Candidatus Kryptobacter tengchongensis' . . Bacteria . 'Candidatus Kryptobacter' tengchongensis . . . . . . . . . . . . . 51433 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 51433 _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 . . . 51433 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51433 _Sample.ID 1 _Sample.Name 'Variant 8 CTD' _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 8 CTD' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 80 . . uM . . . . 51433 1 2 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 51433 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 51433 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Phosphate buffer' _Sample_condition_list.Details '100 mM potassium phosphate, pH 7.4' 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 7.4 . pH 51433 1 pressure 1 . atm 51433 1 temperature 298 . K 51433 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51433 _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' . 51433 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51433 _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 . 51433 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 51433 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance II 600 MHz with z-gradient cryoprobe' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 51433 _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 . . . . . . . . . . . . . . . . . 51433 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51433 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51433 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51433 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 51433 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Standard references' _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 0.00 na indirect 0.251449530 . . . . . 51433 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51433 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51433 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 51433 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Variant 8 CTD' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51433 1 2 '3D HNCACB' . . . 51433 1 3 '3D CBCA(CO)NH' . . . 51433 1 4 '3D HNCO' . . . 51433 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 . . 51433 1 2 $software_2 . . 51433 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 ALA C C 13 174.249 . . . . . . . . 113 A C . 51433 1 2 . 1 . 1 2 2 GLU H H 1 7.744 . . . . . . . . 114 E HN . 51433 1 3 . 1 . 1 2 2 GLU C C 13 176.265 . . . . . . . . 114 E C . 51433 1 4 . 1 . 1 2 2 GLU CA C 13 56.320 . . . . . . . . 114 E CA . 51433 1 5 . 1 . 1 2 2 GLU CB C 13 30.237 . . . . . . . . 114 E CB . 51433 1 6 . 1 . 1 2 2 GLU N N 15 121.383 . . . . . . . . 114 E N . 51433 1 7 . 1 . 1 3 3 LEU H H 1 8.369 . . . . . . . . 115 L HN . 51433 1 8 . 1 . 1 3 3 LEU C C 13 177.241 . . . . . . . . 115 L C . 51433 1 9 . 1 . 1 3 3 LEU CA C 13 55.312 . . . . . . . . 115 L CA . 51433 1 10 . 1 . 1 3 3 LEU CB C 13 42.205 . . . . . . . . 115 L CB . 51433 1 11 . 1 . 1 3 3 LEU N N 15 123.444 . . . . . . . . 115 L N . 51433 1 12 . 1 . 1 4 4 GLU H H 1 8.411 . . . . . . . . 116 E HN . 51433 1 13 . 1 . 1 4 4 GLU C C 13 176.135 . . . . . . . . 116 E C . 51433 1 14 . 1 . 1 4 4 GLU CA C 13 56.645 . . . . . . . . 116 E CA . 51433 1 15 . 1 . 1 4 4 GLU CB C 13 30.302 . . . . . . . . 116 E CB . 51433 1 16 . 1 . 1 4 4 GLU N N 15 122.066 . . . . . . . . 116 E N . 51433 1 17 . 1 . 1 5 5 ARG H H 1 8.318 . . . . . . . . 117 R HN . 51433 1 18 . 1 . 1 5 5 ARG C C 13 175.940 . . . . . . . . 117 R C . 51433 1 19 . 1 . 1 5 5 ARG CA C 13 55.881 . . . . . . . . 117 R CA . 51433 1 20 . 1 . 1 5 5 ARG CB C 13 30.773 . . . . . . . . 117 R CB . 51433 1 21 . 1 . 1 5 5 ARG N N 15 122.472 . . . . . . . . 117 R N . 51433 1 22 . 1 . 1 6 6 ILE H H 1 8.110 . . . . . . . . 118 I HN . 51433 1 23 . 1 . 1 6 6 ILE C C 13 175.712 . . . . . . . . 118 I C . 51433 1 24 . 1 . 1 6 6 ILE CA C 13 61.011 . . . . . . . . 118 I CA . 51433 1 25 . 1 . 1 6 6 ILE CB C 13 38.807 . . . . . . . . 118 I CB . 51433 1 26 . 1 . 1 6 6 ILE N N 15 121.778 . . . . . . . . 118 I N . 51433 1 27 . 1 . 1 7 7 ASP H H 1 8.345 . . . . . . . . 119 D HN . 51433 1 28 . 1 . 1 7 7 ASP C C 13 175.582 . . . . . . . . 119 D C . 51433 1 29 . 1 . 1 7 7 ASP CA C 13 54.483 . . . . . . . . 119 D CA . 51433 1 30 . 1 . 1 7 7 ASP CB C 13 41.213 . . . . . . . . 119 D CB . 51433 1 31 . 1 . 1 7 7 ASP N N 15 123.794 . . . . . . . . 119 D N . 51433 1 32 . 1 . 1 8 8 VAL H H 1 7.906 . . . . . . . . 120 V HN . 51433 1 33 . 1 . 1 8 8 VAL N N 15 121.011 . . . . . . . . 120 V N . 51433 1 34 . 1 . 1 10 10 PHE C C 13 173.501 . . . . . . . . 122 F C . 51433 1 35 . 1 . 1 10 10 PHE CA C 13 56.320 . . . . . . . . 122 F CA . 51433 1 36 . 1 . 1 10 10 PHE CB C 13 43.831 . . . . . . . . 122 F CB . 51433 1 37 . 1 . 1 11 11 ARG H H 1 9.140 . . . . . . . . 123 R HN . 51433 1 38 . 1 . 1 11 11 ARG C C 13 175.647 . . . . . . . . 123 R C . 51433 1 39 . 1 . 1 11 11 ARG CA C 13 53.848 . . . . . . . . 123 R CA . 51433 1 40 . 1 . 1 11 11 ARG CB C 13 33.391 . . . . . . . . 123 R CB . 51433 1 41 . 1 . 1 11 11 ARG N N 15 120.822 . . . . . . . . 123 R N . 51433 1 42 . 1 . 1 12 12 VAL H H 1 8.357 . . . . . . . . 124 V HN . 51433 1 43 . 1 . 1 12 12 VAL C C 13 177.339 . . . . . . . . 124 V C . 51433 1 44 . 1 . 1 12 12 VAL CA C 13 65.622 . . . . . . . . 124 V CA . 51433 1 45 . 1 . 1 12 12 VAL CB C 13 31.472 . . . . . . . . 124 V CB . 51433 1 46 . 1 . 1 12 12 VAL N N 15 120.928 . . . . . . . . 124 V N . 51433 1 47 . 1 . 1 13 13 GLY H H 1 8.926 . . . . . . . . 125 G HN . 51433 1 48 . 1 . 1 13 13 GLY C C 13 174.542 . . . . . . . . 125 G C . 51433 1 49 . 1 . 1 13 13 GLY CA C 13 44.563 . . . . . . . . 125 G CA . 51433 1 50 . 1 . 1 13 13 GLY N N 15 116.185 . . . . . . . . 125 G N . 51433 1 51 . 1 . 1 14 14 ASP H H 1 8.004 . . . . . . . . 126 D HN . 51433 1 52 . 1 . 1 14 14 ASP C C 13 175.843 . . . . . . . . 126 D C . 51433 1 53 . 1 . 1 14 14 ASP CA C 13 55.767 . . . . . . . . 126 D CA . 51433 1 54 . 1 . 1 14 14 ASP CB C 13 41.392 . . . . . . . . 126 D CB . 51433 1 55 . 1 . 1 14 14 ASP N N 15 121.678 . . . . . . . . 126 D N . 51433 1 56 . 1 . 1 15 15 SER H H 1 8.786 . . . . . . . . 127 S HN . 51433 1 57 . 1 . 1 15 15 SER C C 13 174.509 . . . . . . . . 127 S C . 51433 1 58 . 1 . 1 15 15 SER CA C 13 58.109 . . . . . . . . 127 S CA . 51433 1 59 . 1 . 1 15 15 SER CB C 13 63.963 . . . . . . . . 127 S CB . 51433 1 60 . 1 . 1 15 15 SER N N 15 117.934 . . . . . . . . 127 S N . 51433 1 61 . 1 . 1 16 16 VAL H H 1 8.778 . . . . . . . . 128 V HN . 51433 1 62 . 1 . 1 16 16 VAL C C 13 173.013 . . . . . . . . 128 V C . 51433 1 63 . 1 . 1 16 16 VAL CA C 13 57.849 . . . . . . . . 128 V CA . 51433 1 64 . 1 . 1 16 16 VAL CB C 13 36.091 . . . . . . . . 128 V CB . 51433 1 65 . 1 . 1 16 16 VAL N N 15 115.696 . . . . . . . . 128 V N . 51433 1 66 . 1 . 1 17 17 LYS H H 1 9.029 . . . . . . . . 129 K HN . 51433 1 67 . 1 . 1 17 17 LYS C C 13 175.485 . . . . . . . . 129 K C . 51433 1 68 . 1 . 1 17 17 LYS CA C 13 54.239 . . . . . . . . 129 K CA . 51433 1 69 . 1 . 1 17 17 LYS CB C 13 35.083 . . . . . . . . 129 K CB . 51433 1 70 . 1 . 1 17 17 LYS N N 15 121.444 . . . . . . . . 129 K N . 51433 1 71 . 1 . 1 18 18 VAL H H 1 8.784 . . . . . . . . 130 V HN . 51433 1 72 . 1 . 1 18 18 VAL C C 13 177.957 . . . . . . . . 130 V C . 51433 1 73 . 1 . 1 18 18 VAL CA C 13 63.248 . . . . . . . . 130 V CA . 51433 1 74 . 1 . 1 18 18 VAL CB C 13 30.334 . . . . . . . . 130 V CB . 51433 1 75 . 1 . 1 18 18 VAL N N 15 125.999 . . . . . . . . 130 V N . 51433 1 76 . 1 . 1 19 19 ILE H H 1 8.813 . . . . . . . . 131 I HN . 51433 1 77 . 1 . 1 19 19 ILE C C 13 174.412 . . . . . . . . 131 I C . 51433 1 78 . 1 . 1 19 19 ILE CA C 13 60.743 . . . . . . . . 131 I CA . 51433 1 79 . 1 . 1 19 19 ILE CB C 13 39.685 . . . . . . . . 131 I CB . 51433 1 80 . 1 . 1 19 19 ILE N N 15 120.422 . . . . . . . . 131 I N . 51433 1 81 . 1 . 1 20 20 ASP H H 1 7.411 . . . . . . . . 132 D HN . 51433 1 82 . 1 . 1 20 20 ASP C C 13 174.932 . . . . . . . . 132 D C . 51433 1 83 . 1 . 1 20 20 ASP CA C 13 54.385 . . . . . . . . 132 D CA . 51433 1 84 . 1 . 1 20 20 ASP CB C 13 46.600 . . . . . . . . 132 D CB . 51433 1 85 . 1 . 1 20 20 ASP N N 15 121.961 . . . . . . . . 132 D N . 51433 1 86 . 1 . 1 21 21 GLY H H 1 8.005 . . . . . . . . 133 G HN . 51433 1 87 . 1 . 1 21 21 GLY N N 15 108.109 . . . . . . . . 133 G N . 51433 1 88 . 1 . 1 22 22 PRO C C 13 177.339 . . . . . . . . 134 P C . 51433 1 89 . 1 . 1 22 22 PRO CA C 13 64.646 . . . . . . . . 134 P CA . 51433 1 90 . 1 . 1 22 22 PRO CB C 13 31.700 . . . . . . . . 134 P CB . 51433 1 91 . 1 . 1 23 23 PHE H H 1 9.000 . . . . . . . . 135 F HN . 51433 1 92 . 1 . 1 23 23 PHE C C 13 173.403 . . . . . . . . 135 F C . 51433 1 93 . 1 . 1 23 23 PHE CA C 13 57.263 . . . . . . . . 135 F CA . 51433 1 94 . 1 . 1 23 23 PHE CB C 13 37.213 . . . . . . . . 135 F CB . 51433 1 95 . 1 . 1 23 23 PHE N N 15 116.018 . . . . . . . . 135 F N . 51433 1 96 . 1 . 1 24 24 THR H H 1 7.350 . . . . . . . . 136 T HN . 51433 1 97 . 1 . 1 24 24 THR C C 13 174.412 . . . . . . . . 136 T C . 51433 1 98 . 1 . 1 24 24 THR CA C 13 67.053 . . . . . . . . 136 T CA . 51433 1 99 . 1 . 1 24 24 THR CB C 13 69.297 . . . . . . . . 136 T CB . 51433 1 100 . 1 . 1 24 24 THR N N 15 116.640 . . . . . . . . 136 T N . 51433 1 101 . 1 . 1 25 25 ASP H H 1 8.716 . . . . . . . . 137 D HN . 51433 1 102 . 1 . 1 25 25 ASP C C 13 176.558 . . . . . . . . 137 D C . 51433 1 103 . 1 . 1 25 25 ASP CA C 13 58.109 . . . . . . . . 137 D CA . 51433 1 104 . 1 . 1 25 25 ASP CB C 13 38.823 . . . . . . . . 137 D CB . 51433 1 105 . 1 . 1 25 25 ASP N N 15 118.234 . . . . . . . . 137 D N . 51433 1 106 . 1 . 1 26 26 PHE H H 1 8.360 . . . . . . . . 138 F HN . 51433 1 107 . 1 . 1 26 26 PHE C C 13 174.509 . . . . . . . . 138 F C . 51433 1 108 . 1 . 1 26 26 PHE CA C 13 58.922 . . . . . . . . 138 F CA . 51433 1 109 . 1 . 1 26 26 PHE CB C 13 39.603 . . . . . . . . 138 F CB . 51433 1 110 . 1 . 1 26 26 PHE N N 15 120.217 . . . . . . . . 138 F N . 51433 1 111 . 1 . 1 27 27 SER H H 1 8.877 . . . . . . . . 139 S HN . 51433 1 112 . 1 . 1 27 27 SER C C 13 173.761 . . . . . . . . 139 S C . 51433 1 113 . 1 . 1 27 27 SER CA C 13 57.231 . . . . . . . . 139 S CA . 51433 1 114 . 1 . 1 27 27 SER CB C 13 65.622 . . . . . . . . 139 S CB . 51433 1 115 . 1 . 1 27 27 SER N N 15 115.007 . . . . . . . . 139 S N . 51433 1 116 . 1 . 1 28 28 GLY H H 1 8.824 . . . . . . . . 140 G HN . 51433 1 117 . 1 . 1 28 28 GLY C C 13 171.550 . . . . . . . . 140 G C . 51433 1 118 . 1 . 1 28 28 GLY CA C 13 46.189 . . . . . . . . 140 G CA . 51433 1 119 . 1 . 1 28 28 GLY N N 15 106.737 . . . . . . . . 140 G N . 51433 1 120 . 1 . 1 29 29 VAL H H 1 7.570 . . . . . . . . 141 V HN . 51433 1 121 . 1 . 1 29 29 VAL C C 13 176.786 . . . . . . . . 141 V C . 51433 1 122 . 1 . 1 29 29 VAL CA C 13 60.060 . . . . . . . . 141 V CA . 51433 1 123 . 1 . 1 29 29 VAL CB C 13 35.245 . . . . . . . . 141 V CB . 51433 1 124 . 1 . 1 29 29 VAL N N 15 117.862 . . . . . . . . 141 V N . 51433 1 125 . 1 . 1 30 30 VAL H H 1 9.264 . . . . . . . . 142 V HN . 51433 1 126 . 1 . 1 30 30 VAL C C 13 175.940 . . . . . . . . 142 V C . 51433 1 127 . 1 . 1 30 30 VAL CA C 13 65.101 . . . . . . . . 142 V CA . 51433 1 128 . 1 . 1 30 30 VAL CB C 13 32.318 . . . . . . . . 142 V CB . 51433 1 129 . 1 . 1 30 30 VAL N N 15 128.242 . . . . . . . . 142 V N . 51433 1 130 . 1 . 1 31 31 GLN H H 1 9.625 . . . . . . . . 143 Q HN . 51433 1 131 . 1 . 1 31 31 GLN C C 13 174.834 . . . . . . . . 143 Q C . 51433 1 132 . 1 . 1 31 31 GLN CA C 13 56.418 . . . . . . . . 143 Q CA . 51433 1 133 . 1 . 1 31 31 GLN CB C 13 31.603 . . . . . . . . 143 Q CB . 51433 1 134 . 1 . 1 31 31 GLN N N 15 129.076 . . . . . . . . 143 Q N . 51433 1 135 . 1 . 1 32 32 GLU H H 1 7.621 . . . . . . . . 144 E HN . 51433 1 136 . 1 . 1 32 32 GLU C C 13 173.729 . . . . . . . . 144 E C . 51433 1 137 . 1 . 1 32 32 GLU CA C 13 55.995 . . . . . . . . 144 E CA . 51433 1 138 . 1 . 1 32 32 GLU CB C 13 34.497 . . . . . . . . 144 E CB . 51433 1 139 . 1 . 1 32 32 GLU N N 15 116.529 . . . . . . . . 144 E N . 51433 1 140 . 1 . 1 33 33 VAL H H 1 8.933 . . . . . . . . 145 V HN . 51433 1 141 . 1 . 1 33 33 VAL C C 13 174.054 . . . . . . . . 145 V C . 51433 1 142 . 1 . 1 33 33 VAL CA C 13 61.882 . . . . . . . . 145 V CA . 51433 1 143 . 1 . 1 33 33 VAL CB C 13 34.530 . . . . . . . . 145 V CB . 51433 1 144 . 1 . 1 33 33 VAL N N 15 123.977 . . . . . . . . 145 V N . 51433 1 145 . 1 . 1 34 34 ASN H H 1 8.931 . . . . . . . . 146 N HN . 51433 1 146 . 1 . 1 34 34 ASN CA C 13 51.267 . . . . . . . . 146 N CA . 51433 1 147 . 1 . 1 34 34 ASN CB C 13 38.485 . . . . . . . . 146 N CB . 51433 1 148 . 1 . 1 34 34 ASN N N 15 126.088 . . . . . . . . 146 N N . 51433 1 149 . 1 . 1 35 35 SER C C 13 175.290 . . . . . . . . 147 S C . 51433 1 150 . 1 . 1 35 35 SER CA C 13 61.686 . . . . . . . . 147 S CA . 51433 1 151 . 1 . 1 35 35 SER CB C 13 62.922 . . . . . . . . 147 S CB . 51433 1 152 . 1 . 1 36 36 GLU H H 1 8.375 . . . . . . . . 148 E HN . 51433 1 153 . 1 . 1 36 36 GLU C C 13 178.022 . . . . . . . . 148 E C . 51433 1 154 . 1 . 1 36 36 GLU CA C 13 59.296 . . . . . . . . 148 E CA . 51433 1 155 . 1 . 1 36 36 GLU CB C 13 29.489 . . . . . . . . 148 E CB . 51433 1 156 . 1 . 1 36 36 GLU N N 15 122.311 . . . . . . . . 148 E N . 51433 1 157 . 1 . 1 37 37 LYS H H 1 7.336 . . . . . . . . 149 K HN . 51433 1 158 . 1 . 1 37 37 LYS C C 13 174.997 . . . . . . . . 149 K C . 51433 1 159 . 1 . 1 37 37 LYS CA C 13 54.531 . . . . . . . . 149 K CA . 51433 1 160 . 1 . 1 37 37 LYS CB C 13 33.115 . . . . . . . . 149 K CB . 51433 1 161 . 1 . 1 37 37 LYS N N 15 114.219 . . . . . . . . 149 K N . 51433 1 162 . 1 . 1 38 38 MET H H 1 7.438 . . . . . . . . 150 M HN . 51433 1 163 . 1 . 1 38 38 MET C C 13 174.574 . . . . . . . . 150 M C . 51433 1 164 . 1 . 1 38 38 MET CA C 13 56.174 . . . . . . . . 150 M CA . 51433 1 165 . 1 . 1 38 38 MET CB C 13 29.017 . . . . . . . . 150 M CB . 51433 1 166 . 1 . 1 38 38 MET N N 15 116.418 . . . . . . . . 150 M N . 51433 1 167 . 1 . 1 39 39 LYS H H 1 7.563 . . . . . . . . 151 K HN . 51433 1 168 . 1 . 1 39 39 LYS C C 13 174.769 . . . . . . . . 151 K C . 51433 1 169 . 1 . 1 39 39 LYS CA C 13 53.621 . . . . . . . . 151 K CA . 51433 1 170 . 1 . 1 39 39 LYS CB C 13 38.010 . . . . . . . . 151 K CB . 51433 1 171 . 1 . 1 39 39 LYS N N 15 115.463 . . . . . . . . 151 K N . 51433 1 172 . 1 . 1 40 40 LEU H H 1 9.451 . . . . . . . . 152 L HN . 51433 1 173 . 1 . 1 40 40 LEU C C 13 175.647 . . . . . . . . 152 L C . 51433 1 174 . 1 . 1 40 40 LEU CA C 13 52.860 . . . . . . . . 152 L CA . 51433 1 175 . 1 . 1 40 40 LEU CB C 13 46.528 . . . . . . . . 152 L CB . 51433 1 176 . 1 . 1 40 40 LEU N N 15 120.622 . . . . . . . . 152 L N . 51433 1 177 . 1 . 1 41 41 LYS H H 1 8.366 . . . . . . . . 153 K HN . 51433 1 178 . 1 . 1 41 41 LYS C C 13 175.647 . . . . . . . . 153 K C . 51433 1 179 . 1 . 1 41 41 LYS CA C 13 55.442 . . . . . . . . 153 K CA . 51433 1 180 . 1 . 1 41 41 LYS CB C 13 34.074 . . . . . . . . 153 K CB . 51433 1 181 . 1 . 1 41 41 LYS N N 15 120.761 . . . . . . . . 153 K N . 51433 1 182 . 1 . 1 42 42 VAL H H 1 9.240 . . . . . . . . 154 V HN . 51433 1 183 . 1 . 1 42 42 VAL C C 13 173.729 . . . . . . . . 154 V C . 51433 1 184 . 1 . 1 42 42 VAL CA C 13 60.190 . . . . . . . . 154 V CA . 51433 1 185 . 1 . 1 42 42 VAL CB C 13 34.725 . . . . . . . . 154 V CB . 51433 1 186 . 1 . 1 42 42 VAL N N 15 126.998 . . . . . . . . 154 V N . 51433 1 187 . 1 . 1 43 43 MET H H 1 8.764 . . . . . . . . 155 M HN . 51433 1 188 . 1 . 1 43 43 MET C C 13 175.355 . . . . . . . . 155 M C . 51433 1 189 . 1 . 1 43 43 MET CA C 13 53.588 . . . . . . . . 155 M CA . 51433 1 190 . 1 . 1 43 43 MET CB C 13 32.123 . . . . . . . . 155 M CB . 51433 1 191 . 1 . 1 43 43 MET N N 15 126.487 . . . . . . . . 155 M N . 51433 1 192 . 1 . 1 44 44 ILE H H 1 8.666 . . . . . . . . 156 I HN . 51433 1 193 . 1 . 1 44 44 ILE C C 13 174.119 . . . . . . . . 156 I C . 51433 1 194 . 1 . 1 44 44 ILE CA C 13 60.158 . . . . . . . . 156 I CA . 51433 1 195 . 1 . 1 44 44 ILE CB C 13 39.668 . . . . . . . . 156 I CB . 51433 1 196 . 1 . 1 44 44 ILE N N 15 128.931 . . . . . . . . 156 I N . 51433 1 197 . 1 . 1 45 45 ASN H H 1 8.574 . . . . . . . . 157 N HN . 51433 1 198 . 1 . 1 45 45 ASN C C 13 174.249 . . . . . . . . 157 N C . 51433 1 199 . 1 . 1 45 45 ASN CA C 13 52.417 . . . . . . . . 157 N CA . 51433 1 200 . 1 . 1 45 45 ASN CB C 13 38.790 . . . . . . . . 157 N CB . 51433 1 201 . 1 . 1 45 45 ASN N N 15 123.588 . . . . . . . . 157 N N . 51433 1 202 . 1 . 1 46 46 ILE H H 1 8.342 . . . . . . . . 158 I HN . 51433 1 203 . 1 . 1 46 46 ILE C C 13 175.485 . . . . . . . . 158 I C . 51433 1 204 . 1 . 1 46 46 ILE CA C 13 60.321 . . . . . . . . 158 I CA . 51433 1 205 . 1 . 1 46 46 ILE CB C 13 37.880 . . . . . . . . 158 I CB . 51433 1 206 . 1 . 1 46 46 ILE N N 15 126.065 . . . . . . . . 158 I N . 51433 1 207 . 1 . 1 47 47 PHE H H 1 8.715 . . . . . . . . 159 F HN . 51433 1 208 . 1 . 1 47 47 PHE CA C 13 58.372 . . . . . . . . 159 F CA . 51433 1 209 . 1 . 1 47 47 PHE CB C 13 36.892 . . . . . . . . 159 F CB . 51433 1 210 . 1 . 1 47 47 PHE N N 15 125.021 . . . . . . . . 159 F N . 51433 1 211 . 1 . 1 48 48 GLY CA C 13 45.279 . . . . . . . . 160 G CA . 51433 1 212 . 1 . 1 50 50 LYS C C 13 176.461 . . . . . . . . 162 K C . 51433 1 213 . 1 . 1 50 50 LYS CA C 13 56.450 . . . . . . . . 162 K CA . 51433 1 214 . 1 . 1 50 50 LYS CB C 13 32.286 . . . . . . . . 162 K CB . 51433 1 215 . 1 . 1 51 51 THR H H 1 8.940 . . . . . . . . 163 T HN . 51433 1 216 . 1 . 1 51 51 THR CA C 13 59.2 . . . . . . . . 163 T CA . 51433 1 217 . 1 . 1 51 51 THR CB C 13 66.561 . . . . . . . . 163 T CB . 51433 1 218 . 1 . 1 51 51 THR N N 15 123.399 . . . . . . . . 163 T N . 51433 1 219 . 1 . 1 52 52 PRO C C 13 176.818 . . . . . . . . 164 P C . 51433 1 220 . 1 . 1 52 52 PRO CA C 13 61.947 . . . . . . . . 164 P CA . 51433 1 221 . 1 . 1 52 52 PRO CB C 13 31.472 . . . . . . . . 164 P CB . 51433 1 222 . 1 . 1 53 53 VAL H H 1 8.920 . . . . . . . . 165 V HN . 51433 1 223 . 1 . 1 53 53 VAL C C 13 174.054 . . . . . . . . 165 V C . 51433 1 224 . 1 . 1 53 53 VAL CA C 13 60.548 . . . . . . . . 165 V CA . 51433 1 225 . 1 . 1 53 53 VAL CB C 13 35.635 . . . . . . . . 165 V CB . 51433 1 226 . 1 . 1 53 53 VAL N N 15 122.133 . . . . . . . . 165 V N . 51433 1 227 . 1 . 1 54 54 GLU H H 1 8.471 . . . . . . . . 166 E HN . 51433 1 228 . 1 . 1 54 54 GLU C C 13 175.355 . . . . . . . . 166 E C . 51433 1 229 . 1 . 1 54 54 GLU CA C 13 55.214 . . . . . . . . 166 E CA . 51433 1 230 . 1 . 1 54 54 GLU CB C 13 31.472 . . . . . . . . 166 E CB . 51433 1 231 . 1 . 1 54 54 GLU N N 15 125.799 . . . . . . . . 166 E N . 51433 1 232 . 1 . 1 55 55 LEU H H 1 8.902 . . . . . . . . 167 L HN . 51433 1 233 . 1 . 1 55 55 LEU C C 13 175.355 . . . . . . . . 167 L C . 51433 1 234 . 1 . 1 55 55 LEU CA C 13 53.263 . . . . . . . . 167 L CA . 51433 1 235 . 1 . 1 55 55 LEU CB C 13 46.888 . . . . . . . . 167 L CB . 51433 1 236 . 1 . 1 55 55 LEU N N 15 127.221 . . . . . . . . 167 L N . 51433 1 237 . 1 . 1 56 56 ASP H H 1 9.031 . . . . . . . . 168 D HN . 51433 1 238 . 1 . 1 56 56 ASP N N 15 120.400 . . . . . . . . 168 D N . 51433 1 239 . 1 . 1 57 57 PHE C C 13 176.461 . . . . . . . . 169 F C . 51433 1 240 . 1 . 1 58 58 THR H H 1 8.940 . . . . . . . . 170 T HN . 51433 1 241 . 1 . 1 58 58 THR C C 13 176.070 . . . . . . . . 170 T C . 51433 1 242 . 1 . 1 58 58 THR CA C 13 63.036 . . . . . . . . 170 T CA . 51433 1 243 . 1 . 1 58 58 THR CB C 13 69.216 . . . . . . . . 170 T CB . 51433 1 244 . 1 . 1 58 58 THR N N 15 123.399 . . . . . . . . 170 T N . 51433 1 245 . 1 . 1 59 59 GLN H H 1 7.869 . . . . . . . . 171 Q HN . 51433 1 246 . 1 . 1 59 59 GLN C C 13 174.639 . . . . . . . . 171 Q C . 51433 1 247 . 1 . 1 59 59 GLN CA C 13 56.515 . . . . . . . . 171 Q CA . 51433 1 248 . 1 . 1 59 59 GLN CB C 13 31.391 . . . . . . . . 171 Q CB . 51433 1 249 . 1 . 1 59 59 GLN N N 15 116.973 . . . . . . . . 171 Q N . 51433 1 250 . 1 . 1 60 60 VAL H H 1 7.255 . . . . . . . . 172 V HN . 51433 1 251 . 1 . 1 60 60 VAL C C 13 173.273 . . . . . . . . 172 V C . 51433 1 252 . 1 . 1 60 60 VAL CA C 13 58.337 . . . . . . . . 172 V CA . 51433 1 253 . 1 . 1 60 60 VAL CB C 13 36.351 . . . . . . . . 172 V CB . 51433 1 254 . 1 . 1 60 60 VAL N N 15 109.987 . . . . . . . . 172 V N . 51433 1 255 . 1 . 1 61 61 GLU H H 1 8.714 . . . . . . . . 173 E HN . 51433 1 256 . 1 . 1 61 61 GLU C C 13 175.355 . . . . . . . . 173 E C . 51433 1 257 . 1 . 1 61 61 GLU CA C 13 54.304 . . . . . . . . 173 E CA . 51433 1 258 . 1 . 1 61 61 GLU CB C 13 34.172 . . . . . . . . 173 E CB . 51433 1 259 . 1 . 1 61 61 GLU N N 15 117.096 . . . . . . . . 173 E N . 51433 1 260 . 1 . 1 62 62 ILE H H 1 8.809 . . . . . . . . 174 I HN . 51433 1 261 . 1 . 1 62 62 ILE C C 13 175.745 . . . . . . . . 174 I C . 51433 1 262 . 1 . 1 62 62 ILE CA C 13 61.556 . . . . . . . . 174 I CA . 51433 1 263 . 1 . 1 62 62 ILE CB C 13 38.367 . . . . . . . . 174 I CB . 51433 1 264 . 1 . 1 62 62 ILE N N 15 123.733 . . . . . . . . 174 I N . 51433 1 265 . 1 . 1 63 63 GLU H H 1 8.398 . . . . . . . . 175 E HN . 51433 1 266 . 1 . 1 63 63 GLU C C 13 176.265 . . . . . . . . 175 E C . 51433 1 267 . 1 . 1 63 63 GLU CA C 13 56.320 . . . . . . . . 175 E CA . 51433 1 268 . 1 . 1 63 63 GLU CB C 13 30.432 . . . . . . . . 175 E CB . 51433 1 269 . 1 . 1 63 63 GLU N N 15 128.531 . . . . . . . . 175 E N . 51433 1 270 . 1 . 1 64 64 LYS H H 1 8.361 . . . . . . . . 176 K HN . 51433 1 271 . 1 . 1 64 64 LYS N N 15 123.755 . . . . . . . . 176 K N . 51433 1 stop_ save_