data_27580 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27580 _Entry.Title ; Backbone 1H, 15N and 13C Chemical shifts of N-terminal domain of antitoxin VapB46 from Mycobacterium tuberculosis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-08-18 _Entry.Accession_date 2018-08-18 _Entry.Last_release_date 2018-08-20 _Entry.Original_release_date 2018-08-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 'Assignment for determination of DNA binding interface' _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 Madhurima Roy . . . . 27580 2 Soumya De . . . . 27580 3 Amit Das . K. . . 27580 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27580 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 148 27580 '15N chemical shifts' 46 27580 '1H chemical shifts' 46 27580 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 . . 2019-03-22 2018-08-18 update BMRB 'update entry citation' 27580 1 . . 2019-01-02 2018-08-18 original author 'original release' 27580 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27580 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1111/febs.14737 _Citation.PubMed_ID 30576065 _Citation.Full_citation . _Citation.Title ; Structural characterization of VapB46 antitoxin from Mycobacterium tuberculosis: insights into VapB46-DNA binding. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full 'The FEBS journal' _Citation.Journal_volume 286 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1742-4658 _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 1174 _Citation.Page_last 1190 _Citation.Year 2019 _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 Madhurima Roy M. . . . 27580 1 2 Anirban Kundu A. . . . 27580 1 3 Anirban Bhunia A. . . . 27580 1 4 Sujoy 'Das Gupta' S. . . . 27580 1 5 Soumya De S. . . . 27580 1 6 'Amit Kumar' Das A. K. . . 27580 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27580 _Assembly.ID 1 _Assembly.Name VapB46 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _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 VapB46 1 $VapB46 A . yes native no no . . . 27580 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_VapB46 _Entity.Sf_category entity _Entity.Sf_framecode VapB46 _Entity.Entry_ID 27580 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name VapB46 _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 ; MRGSHHHHHHGSMTPTACAT VSTMTSVGVRALRQRASELL RRVEAGETIEITDRGRPVAL LSPLPQ ; _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 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'DNA binding' 27580 1 stop_ 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 -11 MET . 27580 1 2 -10 ARG . 27580 1 3 -9 GLY . 27580 1 4 -8 SER . 27580 1 5 -7 HIS . 27580 1 6 -6 HIS . 27580 1 7 -5 HIS . 27580 1 8 -4 HIS . 27580 1 9 -3 HIS . 27580 1 10 -2 HIS . 27580 1 11 -1 GLY . 27580 1 12 0 SER . 27580 1 13 1 MET . 27580 1 14 2 THR . 27580 1 15 3 PRO . 27580 1 16 4 THR . 27580 1 17 5 ALA . 27580 1 18 6 CYS . 27580 1 19 7 ALA . 27580 1 20 8 THR . 27580 1 21 9 VAL . 27580 1 22 10 SER . 27580 1 23 11 THR . 27580 1 24 12 MET . 27580 1 25 13 THR . 27580 1 26 14 SER . 27580 1 27 15 VAL . 27580 1 28 16 GLY . 27580 1 29 17 VAL . 27580 1 30 18 ARG . 27580 1 31 19 ALA . 27580 1 32 20 LEU . 27580 1 33 21 ARG . 27580 1 34 22 GLN . 27580 1 35 23 ARG . 27580 1 36 24 ALA . 27580 1 37 25 SER . 27580 1 38 26 GLU . 27580 1 39 27 LEU . 27580 1 40 28 LEU . 27580 1 41 29 ARG . 27580 1 42 30 ARG . 27580 1 43 31 VAL . 27580 1 44 32 GLU . 27580 1 45 33 ALA . 27580 1 46 34 GLY . 27580 1 47 35 GLU . 27580 1 48 36 THR . 27580 1 49 37 ILE . 27580 1 50 38 GLU . 27580 1 51 39 ILE . 27580 1 52 40 THR . 27580 1 53 41 ASP . 27580 1 54 42 ARG . 27580 1 55 43 GLY . 27580 1 56 44 ARG . 27580 1 57 45 PRO . 27580 1 58 46 VAL . 27580 1 59 47 ALA . 27580 1 60 48 LEU . 27580 1 61 49 LEU . 27580 1 62 50 SER . 27580 1 63 51 PRO . 27580 1 64 52 LEU . 27580 1 65 53 PRO . 27580 1 66 54 GLN . 27580 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 27580 1 . ARG 2 2 27580 1 . GLY 3 3 27580 1 . SER 4 4 27580 1 . HIS 5 5 27580 1 . HIS 6 6 27580 1 . HIS 7 7 27580 1 . HIS 8 8 27580 1 . HIS 9 9 27580 1 . HIS 10 10 27580 1 . GLY 11 11 27580 1 . SER 12 12 27580 1 . MET 13 13 27580 1 . THR 14 14 27580 1 . PRO 15 15 27580 1 . THR 16 16 27580 1 . ALA 17 17 27580 1 . CYS 18 18 27580 1 . ALA 19 19 27580 1 . THR 20 20 27580 1 . VAL 21 21 27580 1 . SER 22 22 27580 1 . THR 23 23 27580 1 . MET 24 24 27580 1 . THR 25 25 27580 1 . SER 26 26 27580 1 . VAL 27 27 27580 1 . GLY 28 28 27580 1 . VAL 29 29 27580 1 . ARG 30 30 27580 1 . ALA 31 31 27580 1 . LEU 32 32 27580 1 . ARG 33 33 27580 1 . GLN 34 34 27580 1 . ARG 35 35 27580 1 . ALA 36 36 27580 1 . SER 37 37 27580 1 . GLU 38 38 27580 1 . LEU 39 39 27580 1 . LEU 40 40 27580 1 . ARG 41 41 27580 1 . ARG 42 42 27580 1 . VAL 43 43 27580 1 . GLU 44 44 27580 1 . ALA 45 45 27580 1 . GLY 46 46 27580 1 . GLU 47 47 27580 1 . THR 48 48 27580 1 . ILE 49 49 27580 1 . GLU 50 50 27580 1 . ILE 51 51 27580 1 . THR 52 52 27580 1 . ASP 53 53 27580 1 . ARG 54 54 27580 1 . GLY 55 55 27580 1 . ARG 56 56 27580 1 . PRO 57 57 27580 1 . VAL 58 58 27580 1 . ALA 59 59 27580 1 . LEU 60 60 27580 1 . LEU 61 61 27580 1 . SER 62 62 27580 1 . PRO 63 63 27580 1 . LEU 64 64 27580 1 . PRO 65 65 27580 1 . GLN 66 66 27580 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27580 _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 $VapB46 . 1773 organism . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis . . . . . . . . . . . . . 27580 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27580 _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 $VapB46 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pQE30 . . . 27580 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27580 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 VapB46 '[U-13C; U-15N]' . . 1 $VapB46 . . 0.3 . . mM . . . . 27580 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27580 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27580 1 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 27580 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 27580 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 . M 27580 1 pH 6.5 . pH 27580 1 pressure 1 . atm 27580 1 temperature 308 . K 27580 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27580 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Zhengrong and Bax' . . 27580 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27580 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27580 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27580 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 27580 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27580 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27580 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27580 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27580 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27580 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27580 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27580 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27580 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27580 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27580 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27580 _Assigned_chem_shift_list.ID 1 _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 $chemical_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' . . . 27580 1 2 '3D CBCA(CO)NH' . . . 27580 1 3 '3D HNCACB' . . . 27580 1 4 '3D HNCO' . . . 27580 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 13 13 MET C C 13 173.4 . . . . . . . . 1 M C . 27580 1 2 . 1 1 13 13 MET CA C 13 52.88 . . . . . . . . 1 M CA . 27580 1 3 . 1 1 13 13 MET CB C 13 30.15 . . . . . . . . 1 M CB . 27580 1 4 . 1 1 14 14 THR H H 1 8.148 . . . . . . . . 2 T HN . 27580 1 5 . 1 1 14 14 THR C C 13 170.2 . . . . . . . . 2 T C . 27580 1 6 . 1 1 14 14 THR CA C 13 57.23 . . . . . . . . 2 T CA . 27580 1 7 . 1 1 14 14 THR CB C 13 67.24 . . . . . . . . 2 T CB . 27580 1 8 . 1 1 14 14 THR N N 15 118.8 . . . . . . . . 2 T N . 27580 1 9 . 1 1 15 15 PRO CA C 13 61.08 . . . . . . . . 3 P CA . 27580 1 10 . 1 1 15 15 PRO CB C 13 29.33 . . . . . . . . 3 P CB . 27580 1 11 . 1 1 16 16 THR H H 1 7.789 . . . . . . . . 4 T HN . 27580 1 12 . 1 1 16 16 THR CA C 13 59.97 . . . . . . . . 4 T CA . 27580 1 13 . 1 1 16 16 THR CB C 13 67.83 . . . . . . . . 4 T CB . 27580 1 14 . 1 1 16 16 THR N N 15 120.3 . . . . . . . . 4 T N . 27580 1 15 . 1 1 17 17 ALA CA C 13 51.24 . . . . . . . . 5 A CA . 27580 1 16 . 1 1 17 17 ALA CB C 13 16.74 . . . . . . . . 5 A CB . 27580 1 17 . 1 1 18 18 CYS H H 1 7.992 . . . . . . . . 6 C HN . 27580 1 18 . 1 1 18 18 CYS C C 13 173.6 . . . . . . . . 6 C C . 27580 1 19 . 1 1 18 18 CYS CA C 13 52.38 . . . . . . . . 6 C CA . 27580 1 20 . 1 1 18 18 CYS CB C 13 27.63 . . . . . . . . 6 C CB . 27580 1 21 . 1 1 18 18 CYS N N 15 124.1 . . . . . . . . 6 C N . 27580 1 22 . 1 1 19 19 ALA H H 1 7.312 . . . . . . . . 7 A HN . 27580 1 23 . 1 1 19 19 ALA C C 13 175.9 . . . . . . . . 7 A C . 27580 1 24 . 1 1 19 19 ALA CA C 13 54.82 . . . . . . . . 7 A CA . 27580 1 25 . 1 1 19 19 ALA CB C 13 16.1 . . . . . . . . 7 A CB . 27580 1 26 . 1 1 19 19 ALA N N 15 123.2 . . . . . . . . 7 A N . 27580 1 27 . 1 1 20 20 THR C C 13 172.9 . . . . . . . . 8 T C . 27580 1 28 . 1 1 20 20 THR CA C 13 59.73 . . . . . . . . 8 T CA . 27580 1 29 . 1 1 21 21 VAL H H 1 7.984 . . . . . . . . 9 V HN . 27580 1 30 . 1 1 21 21 VAL C C 13 173 . . . . . . . . 9 V C . 27580 1 31 . 1 1 21 21 VAL CA C 13 59.59 . . . . . . . . 9 V CA . 27580 1 32 . 1 1 21 21 VAL CB C 13 30.11 . . . . . . . . 9 V CB . 27580 1 33 . 1 1 21 21 VAL N N 15 119.6 . . . . . . . . 9 V N . 27580 1 34 . 1 1 22 22 SER H H 1 8.369 . . . . . . . . 10 S HN . 27580 1 35 . 1 1 22 22 SER CA C 13 55.87 . . . . . . . . 10 S CA . 27580 1 36 . 1 1 22 22 SER CB C 13 61.41 . . . . . . . . 10 S CB . 27580 1 37 . 1 1 22 22 SER N N 15 120.2 . . . . . . . . 10 S N . 27580 1 38 . 1 1 23 23 THR H H 1 8.154 . . . . . . . . 11 T HN . 27580 1 39 . 1 1 23 23 THR C C 13 173.3 . . . . . . . . 11 T C . 27580 1 40 . 1 1 23 23 THR CA C 13 58.99 . . . . . . . . 11 T CA . 27580 1 41 . 1 1 23 23 THR CB C 13 67.29 . . . . . . . . 11 T CB . 27580 1 42 . 1 1 23 23 THR N N 15 116.8 . . . . . . . . 11 T N . 27580 1 43 . 1 1 24 24 MET H H 1 8.298 . . . . . . . . 12 M HN . 27580 1 44 . 1 1 24 24 MET C C 13 173.5 . . . . . . . . 12 M C . 27580 1 45 . 1 1 24 24 MET CA C 13 53.14 . . . . . . . . 12 M CA . 27580 1 46 . 1 1 24 24 MET CB C 13 31.47 . . . . . . . . 12 M CB . 27580 1 47 . 1 1 24 24 MET N N 15 124.2 . . . . . . . . 12 M N . 27580 1 48 . 1 1 25 25 THR H H 1 8.74 . . . . . . . . 13 T HN . 27580 1 49 . 1 1 25 25 THR C C 13 169.9 . . . . . . . . 13 T C . 27580 1 50 . 1 1 25 25 THR CA C 13 60.5 . . . . . . . . 13 T CA . 27580 1 51 . 1 1 25 25 THR CB C 13 67.12 . . . . . . . . 13 T CB . 27580 1 52 . 1 1 25 25 THR N N 15 121.1 . . . . . . . . 13 T N . 27580 1 53 . 1 1 26 26 SER H H 1 8.104 . . . . . . . . 14 S HN . 27580 1 54 . 1 1 26 26 SER C C 13 171.7 . . . . . . . . 14 S C . 27580 1 55 . 1 1 26 26 SER CA C 13 53.92 . . . . . . . . 14 S CA . 27580 1 56 . 1 1 26 26 SER CB C 13 62.2 . . . . . . . . 14 S CB . 27580 1 57 . 1 1 26 26 SER N N 15 120.8 . . . . . . . . 14 S N . 27580 1 58 . 1 1 27 27 VAL H H 1 9.105 . . . . . . . . 15 V HN . 27580 1 59 . 1 1 27 27 VAL C C 13 171.5 . . . . . . . . 15 V C . 27580 1 60 . 1 1 27 27 VAL CA C 13 56.81 . . . . . . . . 15 V CA . 27580 1 61 . 1 1 27 27 VAL CB C 13 32.93 . . . . . . . . 15 V CB . 27580 1 62 . 1 1 27 27 VAL N N 15 121.9 . . . . . . . . 15 V N . 27580 1 63 . 1 1 28 28 GLY H H 1 8.116 . . . . . . . . 16 G HN . 27580 1 64 . 1 1 28 28 GLY C C 13 173 . . . . . . . . 16 G C . 27580 1 65 . 1 1 28 28 GLY CA C 13 41.43 . . . . . . . . 16 G CA . 27580 1 66 . 1 1 28 28 GLY N N 15 109.1 . . . . . . . . 16 G N . 27580 1 67 . 1 1 29 29 VAL H H 1 8.251 . . . . . . . . 17 V HN . 27580 1 68 . 1 1 29 29 VAL C C 13 174.9 . . . . . . . . 17 V C . 27580 1 69 . 1 1 29 29 VAL CA C 13 63.69 . . . . . . . . 17 V CA . 27580 1 70 . 1 1 29 29 VAL CB C 13 29.08 . . . . . . . . 17 V CB . 27580 1 71 . 1 1 29 29 VAL N N 15 120 . . . . . . . . 17 V N . 27580 1 72 . 1 1 30 30 ARG H H 1 8.511 . . . . . . . . 18 R HN . 27580 1 73 . 1 1 30 30 ARG C C 13 175.5 . . . . . . . . 18 R C . 27580 1 74 . 1 1 30 30 ARG CA C 13 57.05 . . . . . . . . 18 R CA . 27580 1 75 . 1 1 30 30 ARG CB C 13 26.77 . . . . . . . . 18 R CB . 27580 1 76 . 1 1 30 30 ARG N N 15 120.4 . . . . . . . . 18 R N . 27580 1 77 . 1 1 31 31 ALA H H 1 7.706 . . . . . . . . 19 A HN . 27580 1 78 . 1 1 31 31 ALA C C 13 176.7 . . . . . . . . 19 A C . 27580 1 79 . 1 1 31 31 ALA CA C 13 51.96 . . . . . . . . 19 A CA . 27580 1 80 . 1 1 31 31 ALA CB C 13 15.84 . . . . . . . . 19 A CB . 27580 1 81 . 1 1 31 31 ALA N N 15 122.4 . . . . . . . . 19 A N . 27580 1 82 . 1 1 32 32 LEU H H 1 7.801 . . . . . . . . 20 L HN . 27580 1 83 . 1 1 32 32 LEU C C 13 173.8 . . . . . . . . 20 L C . 27580 1 84 . 1 1 32 32 LEU CA C 13 55.45 . . . . . . . . 20 L CA . 27580 1 85 . 1 1 32 32 LEU CB C 13 38.93 . . . . . . . . 20 L CB . 27580 1 86 . 1 1 32 32 LEU N N 15 119.6 . . . . . . . . 20 L N . 27580 1 87 . 1 1 33 33 ARG H H 1 7.593 . . . . . . . . 21 R HN . 27580 1 88 . 1 1 33 33 ARG C C 13 175.9 . . . . . . . . 21 R C . 27580 1 89 . 1 1 33 33 ARG CA C 13 56.66 . . . . . . . . 21 R CA . 27580 1 90 . 1 1 33 33 ARG CB C 13 27.96 . . . . . . . . 21 R CB . 27580 1 91 . 1 1 33 33 ARG N N 15 113.7 . . . . . . . . 21 R N . 27580 1 92 . 1 1 34 34 GLN H H 1 7.952 . . . . . . . . 22 Q HN . 27580 1 93 . 1 1 34 34 GLN C C 13 175.4 . . . . . . . . 22 Q C . 27580 1 94 . 1 1 34 34 GLN CA C 13 55.02 . . . . . . . . 22 Q CA . 27580 1 95 . 1 1 34 34 GLN CB C 13 27.69 . . . . . . . . 22 Q CB . 27580 1 96 . 1 1 34 34 GLN N N 15 115.8 . . . . . . . . 22 Q N . 27580 1 97 . 1 1 35 35 ARG H H 1 8.521 . . . . . . . . 23 R HN . 27580 1 98 . 1 1 35 35 ARG C C 13 173.5 . . . . . . . . 23 R C . 27580 1 99 . 1 1 35 35 ARG CA C 13 52.58 . . . . . . . . 23 R CA . 27580 1 100 . 1 1 35 35 ARG CB C 13 26.57 . . . . . . . . 23 R CB . 27580 1 101 . 1 1 35 35 ARG N N 15 118.1 . . . . . . . . 23 R N . 27580 1 102 . 1 1 36 36 ALA H H 1 7.271 . . . . . . . . 24 A HN . 27580 1 103 . 1 1 36 36 ALA C C 13 175.9 . . . . . . . . 24 A C . 27580 1 104 . 1 1 36 36 ALA CA C 13 54.77 . . . . . . . . 24 A CA . 27580 1 105 . 1 1 36 36 ALA CB C 13 16.03 . . . . . . . . 24 A CB . 27580 1 106 . 1 1 36 36 ALA N N 15 122.9 . . . . . . . . 24 A N . 27580 1 107 . 1 1 37 37 SER H H 1 8.414 . . . . . . . . 25 S HN . 27580 1 108 . 1 1 37 37 SER CA C 13 59.87 . . . . . . . . 25 S CA . 27580 1 109 . 1 1 37 37 SER N N 15 111 . . . . . . . . 25 S N . 27580 1 110 . 1 1 38 38 GLU H H 1 8.013 . . . . . . . . 26 E HN . 27580 1 111 . 1 1 38 38 GLU C C 13 176.8 . . . . . . . . 26 E C . 27580 1 112 . 1 1 38 38 GLU CA C 13 56.7 . . . . . . . . 26 E CA . 27580 1 113 . 1 1 38 38 GLU CB C 13 26.47 . . . . . . . . 26 E CB . 27580 1 114 . 1 1 38 38 GLU N N 15 124.1 . . . . . . . . 26 E N . 27580 1 115 . 1 1 39 39 LEU H H 1 8.285 . . . . . . . . 27 L HN . 27580 1 116 . 1 1 39 39 LEU C C 13 176.4 . . . . . . . . 27 L C . 27580 1 117 . 1 1 39 39 LEU CA C 13 55.25 . . . . . . . . 27 L CA . 27580 1 118 . 1 1 39 39 LEU CB C 13 38.31 . . . . . . . . 27 L CB . 27580 1 119 . 1 1 39 39 LEU N N 15 120.3 . . . . . . . . 27 L N . 27580 1 120 . 1 1 40 40 LEU H H 1 8.433 . . . . . . . . 28 L HN . 27580 1 121 . 1 1 40 40 LEU C C 13 176.6 . . . . . . . . 28 L C . 27580 1 122 . 1 1 40 40 LEU CA C 13 54.91 . . . . . . . . 28 L CA . 27580 1 123 . 1 1 40 40 LEU CB C 13 37.76 . . . . . . . . 28 L CB . 27580 1 124 . 1 1 40 40 LEU N N 15 119.2 . . . . . . . . 28 L N . 27580 1 125 . 1 1 41 41 ARG H H 1 7.63 . . . . . . . . 29 R HN . 27580 1 126 . 1 1 41 41 ARG C C 13 177.2 . . . . . . . . 29 R C . 27580 1 127 . 1 1 41 41 ARG CA C 13 56.91 . . . . . . . . 29 R CA . 27580 1 128 . 1 1 41 41 ARG CB C 13 27.19 . . . . . . . . 29 R CB . 27580 1 129 . 1 1 41 41 ARG N N 15 120.4 . . . . . . . . 29 R N . 27580 1 130 . 1 1 42 42 ARG H H 1 7.468 . . . . . . . . 30 R HN . 27580 1 131 . 1 1 42 42 ARG C C 13 176.4 . . . . . . . . 30 R C . 27580 1 132 . 1 1 42 42 ARG CA C 13 56.78 . . . . . . . . 30 R CA . 27580 1 133 . 1 1 42 42 ARG CB C 13 26.98 . . . . . . . . 30 R CB . 27580 1 134 . 1 1 42 42 ARG N N 15 120.6 . . . . . . . . 30 R N . 27580 1 135 . 1 1 43 43 VAL H H 1 8.026 . . . . . . . . 31 V HN . 27580 1 136 . 1 1 43 43 VAL C C 13 178 . . . . . . . . 31 V C . 27580 1 137 . 1 1 43 43 VAL CA C 13 62.16 . . . . . . . . 31 V CA . 27580 1 138 . 1 1 43 43 VAL CB C 13 28.77 . . . . . . . . 31 V CB . 27580 1 139 . 1 1 43 43 VAL N N 15 123.7 . . . . . . . . 31 V N . 27580 1 140 . 1 1 44 44 GLU H H 1 8.585 . . . . . . . . 32 E HN . 27580 1 141 . 1 1 44 44 GLU C C 13 175.3 . . . . . . . . 32 E C . 27580 1 142 . 1 1 44 44 GLU CA C 13 56.99 . . . . . . . . 32 E CA . 27580 1 143 . 1 1 44 44 GLU CB C 13 26.77 . . . . . . . . 32 E CB . 27580 1 144 . 1 1 44 44 GLU N N 15 122.8 . . . . . . . . 32 E N . 27580 1 145 . 1 1 45 45 ALA H H 1 7.273 . . . . . . . . 33 A HN . 27580 1 146 . 1 1 45 45 ALA C C 13 175.1 . . . . . . . . 33 A C . 27580 1 147 . 1 1 45 45 ALA CA C 13 49.68 . . . . . . . . 33 A CA . 27580 1 148 . 1 1 45 45 ALA CB C 13 15.77 . . . . . . . . 33 A CB . 27580 1 149 . 1 1 45 45 ALA N N 15 119.7 . . . . . . . . 33 A N . 27580 1 150 . 1 1 46 46 GLY H H 1 8.223 . . . . . . . . 34 G HN . 27580 1 151 . 1 1 46 46 GLY C C 13 171.7 . . . . . . . . 34 G C . 27580 1 152 . 1 1 46 46 GLY CA C 13 42.63 . . . . . . . . 34 G CA . 27580 1 153 . 1 1 46 46 GLY N N 15 108 . . . . . . . . 34 G N . 27580 1 154 . 1 1 47 47 GLU H H 1 8.1 . . . . . . . . 35 E HN . 27580 1 155 . 1 1 47 47 GLU C C 13 171.4 . . . . . . . . 35 E C . 27580 1 156 . 1 1 47 47 GLU CA C 13 54.64 . . . . . . . . 35 E CA . 27580 1 157 . 1 1 47 47 GLU CB C 13 29.14 . . . . . . . . 35 E CB . 27580 1 158 . 1 1 47 47 GLU N N 15 125.2 . . . . . . . . 35 E N . 27580 1 159 . 1 1 48 48 THR H H 1 7.862 . . . . . . . . 36 T HN . 27580 1 160 . 1 1 48 48 THR C C 13 171.2 . . . . . . . . 36 T C . 27580 1 161 . 1 1 48 48 THR CA C 13 59.87 . . . . . . . . 36 T CA . 27580 1 162 . 1 1 48 48 THR CB C 13 67.79 . . . . . . . . 36 T CB . 27580 1 163 . 1 1 48 48 THR N N 15 116.6 . . . . . . . . 36 T N . 27580 1 164 . 1 1 49 49 ILE H H 1 9.022 . . . . . . . . 37 I HN . 27580 1 165 . 1 1 49 49 ILE C C 13 171.6 . . . . . . . . 37 I C . 27580 1 166 . 1 1 49 49 ILE CA C 13 56.7 . . . . . . . . 37 I CA . 27580 1 167 . 1 1 49 49 ILE CB C 13 38.48 . . . . . . . . 37 I CB . 27580 1 168 . 1 1 49 49 ILE N N 15 127.9 . . . . . . . . 37 I N . 27580 1 169 . 1 1 50 50 GLU H H 1 8.745 . . . . . . . . 38 E HN . 27580 1 170 . 1 1 50 50 GLU C C 13 171.3 . . . . . . . . 38 E C . 27580 1 171 . 1 1 50 50 GLU CA C 13 53.37 . . . . . . . . 38 E CA . 27580 1 172 . 1 1 50 50 GLU CB C 13 29.74 . . . . . . . . 38 E CB . 27580 1 173 . 1 1 50 50 GLU N N 15 129.5 . . . . . . . . 38 E N . 27580 1 174 . 1 1 51 51 ILE H H 1 8.964 . . . . . . . . 39 I HN . 27580 1 175 . 1 1 51 51 ILE C C 13 174 . . . . . . . . 39 I C . 27580 1 176 . 1 1 51 51 ILE CA C 13 55.56 . . . . . . . . 39 I CA . 27580 1 177 . 1 1 51 51 ILE CB C 13 35.17 . . . . . . . . 39 I CB . 27580 1 178 . 1 1 51 51 ILE N N 15 126.5 . . . . . . . . 39 I N . 27580 1 179 . 1 1 52 52 THR H H 1 9.256 . . . . . . . . 40 T HN . 27580 1 180 . 1 1 52 52 THR C C 13 170.1 . . . . . . . . 40 T C . 27580 1 181 . 1 1 52 52 THR CA C 13 56.56 . . . . . . . . 40 T CA . 27580 1 182 . 1 1 52 52 THR CB C 13 69.24 . . . . . . . . 40 T CB . 27580 1 183 . 1 1 52 52 THR N N 15 119.7 . . . . . . . . 40 T N . 27580 1 184 . 1 1 53 53 ASP H H 1 8.709 . . . . . . . . 41 D HN . 27580 1 185 . 1 1 53 53 ASP C C 13 173.7 . . . . . . . . 41 D C . 27580 1 186 . 1 1 53 53 ASP CA C 13 51.07 . . . . . . . . 41 D CA . 27580 1 187 . 1 1 53 53 ASP CB C 13 41.26 . . . . . . . . 41 D CB . 27580 1 188 . 1 1 53 53 ASP N N 15 118.7 . . . . . . . . 41 D N . 27580 1 189 . 1 1 54 54 ARG H H 1 9.061 . . . . . . . . 42 R HN . 27580 1 190 . 1 1 54 54 ARG C C 13 174.2 . . . . . . . . 42 R C . 27580 1 191 . 1 1 54 54 ARG CA C 13 54.55 . . . . . . . . 42 R CA . 27580 1 192 . 1 1 54 54 ARG CB C 13 24.76 . . . . . . . . 42 R CB . 27580 1 193 . 1 1 54 54 ARG N N 15 125.8 . . . . . . . . 42 R N . 27580 1 194 . 1 1 55 55 GLY H H 1 8.625 . . . . . . . . 43 G HN . 27580 1 195 . 1 1 55 55 GLY C C 13 170.9 . . . . . . . . 43 G C . 27580 1 196 . 1 1 55 55 GLY CA C 13 42.61 . . . . . . . . 43 G CA . 27580 1 197 . 1 1 55 55 GLY N N 15 104.7 . . . . . . . . 43 G N . 27580 1 198 . 1 1 57 57 PRO C C 13 174 . . . . . . . . 45 P C . 27580 1 199 . 1 1 57 57 PRO CA C 13 61 . . . . . . . . 45 P CA . 27580 1 200 . 1 1 57 57 PRO CB C 13 29.29 . . . . . . . . 45 P CB . 27580 1 201 . 1 1 58 58 VAL H H 1 9.207 . . . . . . . . 46 V HN . 27580 1 202 . 1 1 58 58 VAL C C 13 171.9 . . . . . . . . 46 V C . 27580 1 203 . 1 1 58 58 VAL CA C 13 59.19 . . . . . . . . 46 V CA . 27580 1 204 . 1 1 58 58 VAL CB C 13 32.43 . . . . . . . . 46 V CB . 27580 1 205 . 1 1 58 58 VAL N N 15 117.8 . . . . . . . . 46 V N . 27580 1 206 . 1 1 59 59 ALA H H 1 7.88 . . . . . . . . 47 A HN . 27580 1 207 . 1 1 59 59 ALA C C 13 171.5 . . . . . . . . 47 A C . 27580 1 208 . 1 1 59 59 ALA CA C 13 48.8 . . . . . . . . 47 A CA . 27580 1 209 . 1 1 59 59 ALA CB C 13 21.13 . . . . . . . . 47 A CB . 27580 1 210 . 1 1 59 59 ALA N N 15 121.9 . . . . . . . . 47 A N . 27580 1 211 . 1 1 60 60 LEU H H 1 8.992 . . . . . . . . 48 L HN . 27580 1 212 . 1 1 60 60 LEU C C 13 173 . . . . . . . . 48 L C . 27580 1 213 . 1 1 60 60 LEU CA C 13 50.84 . . . . . . . . 48 L CA . 27580 1 214 . 1 1 60 60 LEU CB C 13 42.66 . . . . . . . . 48 L CB . 27580 1 215 . 1 1 60 60 LEU N N 15 119.2 . . . . . . . . 48 L N . 27580 1 216 . 1 1 61 61 LEU H H 1 9.345 . . . . . . . . 49 L HN . 27580 1 217 . 1 1 61 61 LEU C C 13 172 . . . . . . . . 49 L C . 27580 1 218 . 1 1 61 61 LEU CA C 13 50.93 . . . . . . . . 49 L CA . 27580 1 219 . 1 1 61 61 LEU CB C 13 41.53 . . . . . . . . 49 L CB . 27580 1 220 . 1 1 61 61 LEU N N 15 127.4 . . . . . . . . 49 L N . 27580 1 221 . 1 1 62 62 SER H H 1 9.233 . . . . . . . . 50 S HN . 27580 1 222 . 1 1 62 62 SER CA C 13 53.15 . . . . . . . . 50 S CA . 27580 1 223 . 1 1 62 62 SER CB C 13 63.45 . . . . . . . . 50 S CB . 27580 1 224 . 1 1 62 62 SER N N 15 120.8 . . . . . . . . 50 S N . 27580 1 225 . 1 1 63 63 PRO C C 13 174 . . . . . . . . 51 P C . 27580 1 226 . 1 1 63 63 PRO CA C 13 59.76 . . . . . . . . 51 P CA . 27580 1 227 . 1 1 63 63 PRO CB C 13 29.51 . . . . . . . . 51 P CB . 27580 1 228 . 1 1 64 64 LEU H H 1 8.124 . . . . . . . . 52 L HN . 27580 1 229 . 1 1 64 64 LEU C C 13 172.9 . . . . . . . . 52 L C . 27580 1 230 . 1 1 64 64 LEU CA C 13 50.86 . . . . . . . . 52 L CA . 27580 1 231 . 1 1 64 64 LEU CB C 13 38.37 . . . . . . . . 52 L CB . 27580 1 232 . 1 1 64 64 LEU N N 15 123.4 . . . . . . . . 52 L N . 27580 1 233 . 1 1 65 65 PRO C C 13 173.4 . . . . . . . . 53 P C . 27580 1 234 . 1 1 65 65 PRO CA C 13 60.64 . . . . . . . . 53 P CA . 27580 1 235 . 1 1 65 65 PRO CB C 13 29.05 . . . . . . . . 53 P CB . 27580 1 236 . 1 1 66 66 GLN H H 1 7.935 . . . . . . . . 54 Q HN . 27580 1 237 . 1 1 66 66 GLN C C 13 178 . . . . . . . . 54 Q C . 27580 1 238 . 1 1 66 66 GLN CA C 13 54.67 . . . . . . . . 54 Q CA . 27580 1 239 . 1 1 66 66 GLN CB C 13 28.1 . . . . . . . . 54 Q CB . 27580 1 240 . 1 1 66 66 GLN N N 15 126.8 . . . . . . . . 54 Q N . 27580 1 stop_ save_