data_50909 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50909 _Entry.Title ; Rules for designing protein fold switches and their implications for the folding code ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-04-22 _Entry.Accession_date 2021-04-22 _Entry.Last_release_date 2021-04-22 _Entry.Original_release_date 2021-04-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Yanan He . . . . 50909 2 Yingwei Chen . . . . 50909 3 Biao Ruan . . . . 50909 4 Eun Choi . J. . . 50909 5 Yihong Chen . . . . 50909 6 Dana Motabar . . . . 50909 7 Tsega Solomon . . . . 50909 8 Richard Simmerman . . . . 50909 9 Thomas Kauffman . . . . 50909 10 D.Travis Gallagher . . . . 50909 11 Philip Bryan . N. . . 50909 12 JOhn Orban . . . . 50909 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50909 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 158 50909 '15N chemical shifts' 50 50909 '1H chemical shifts' 50 50909 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 . . 2023-02-20 2021-04-22 update BMRB 'update entry citation' 50909 1 . . 2023-01-03 2021-04-22 original author 'original release' 50909 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50907 'protein A1' 50909 BMRB 50910 'protein B1' 50909 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50909 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36702827 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Design and characterization of a protein fold switching network ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 14 _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 431 _Citation.Page_last 431 _Citation.Year 2023 _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 Yanan He . . . . 50909 1 2 Yingwei Chen . . . . 50909 1 3 Biao Ruan . . . . 50909 1 4 Eun Choi . J. . . 50909 1 5 Yihong Chen . . . . 50909 1 6 Dana Motabar . . . . 50909 1 7 Tsega Solomon . . . . 50909 1 8 Richard Simmerman . . . . 50909 1 9 Thomas Kauffman . . . . 50909 1 10 D.Travis Gallagher . . . . 50909 1 11 Philip Bryan . N. . . 50909 1 12 JOhn Orban . . . . 50909 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50909 _Assembly.ID 1 _Assembly.Name B4 _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 B4 1 $entity_1 . . yes native no no . . . 50909 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50909 _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 ; TTYKLILNLKFAFGDTNSEA VDAAEAEKKFKQYANDHGVD GEWTYDDATKTFTVTA ; _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 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 . THR . 50909 1 2 . THR . 50909 1 3 . TYR . 50909 1 4 . LYS . 50909 1 5 . LEU . 50909 1 6 . ILE . 50909 1 7 . LEU . 50909 1 8 . ASN . 50909 1 9 . LEU . 50909 1 10 . LYS . 50909 1 11 . PHE . 50909 1 12 . ALA . 50909 1 13 . PHE . 50909 1 14 . GLY . 50909 1 15 . ASP . 50909 1 16 . THR . 50909 1 17 . ASN . 50909 1 18 . SER . 50909 1 19 . GLU . 50909 1 20 . ALA . 50909 1 21 . VAL . 50909 1 22 . ASP . 50909 1 23 . ALA . 50909 1 24 . ALA . 50909 1 25 . GLU . 50909 1 26 . ALA . 50909 1 27 . GLU . 50909 1 28 . LYS . 50909 1 29 . LYS . 50909 1 30 . PHE . 50909 1 31 . LYS . 50909 1 32 . GLN . 50909 1 33 . TYR . 50909 1 34 . ALA . 50909 1 35 . ASN . 50909 1 36 . ASP . 50909 1 37 . HIS . 50909 1 38 . GLY . 50909 1 39 . VAL . 50909 1 40 . ASP . 50909 1 41 . GLY . 50909 1 42 . GLU . 50909 1 43 . TRP . 50909 1 44 . THR . 50909 1 45 . TYR . 50909 1 46 . ASP . 50909 1 47 . ASP . 50909 1 48 . ALA . 50909 1 49 . THR . 50909 1 50 . LYS . 50909 1 51 . THR . 50909 1 52 . PHE . 50909 1 53 . THR . 50909 1 54 . VAL . 50909 1 55 . THR . 50909 1 56 . ALA . 50909 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 . THR 1 1 50909 1 . THR 2 2 50909 1 . TYR 3 3 50909 1 . LYS 4 4 50909 1 . LEU 5 5 50909 1 . ILE 6 6 50909 1 . LEU 7 7 50909 1 . ASN 8 8 50909 1 . LEU 9 9 50909 1 . LYS 10 10 50909 1 . PHE 11 11 50909 1 . ALA 12 12 50909 1 . PHE 13 13 50909 1 . GLY 14 14 50909 1 . ASP 15 15 50909 1 . THR 16 16 50909 1 . ASN 17 17 50909 1 . SER 18 18 50909 1 . GLU 19 19 50909 1 . ALA 20 20 50909 1 . VAL 21 21 50909 1 . ASP 22 22 50909 1 . ALA 23 23 50909 1 . ALA 24 24 50909 1 . GLU 25 25 50909 1 . ALA 26 26 50909 1 . GLU 27 27 50909 1 . LYS 28 28 50909 1 . LYS 29 29 50909 1 . PHE 30 30 50909 1 . LYS 31 31 50909 1 . GLN 32 32 50909 1 . TYR 33 33 50909 1 . ALA 34 34 50909 1 . ASN 35 35 50909 1 . ASP 36 36 50909 1 . HIS 37 37 50909 1 . GLY 38 38 50909 1 . VAL 39 39 50909 1 . ASP 40 40 50909 1 . GLY 41 41 50909 1 . GLU 42 42 50909 1 . TRP 43 43 50909 1 . THR 44 44 50909 1 . TYR 45 45 50909 1 . ASP 46 46 50909 1 . ASP 47 47 50909 1 . ALA 48 48 50909 1 . THR 49 49 50909 1 . LYS 50 50 50909 1 . THR 51 51 50909 1 . PHE 52 52 50909 1 . THR 53 53 50909 1 . VAL 54 54 50909 1 . THR 55 55 50909 1 . ALA 56 56 50909 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 50909 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 50909 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 50909 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pA-YRGL . . . 50909 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50909 _Sample.ID 1 _Sample.Name B4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 B4 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 50909 1 2 D2O 'natural abundance' . . . . . . 5 . . 'V/V %' . . . . 50909 1 3 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 50909 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 50909 _Sample_condition_list.ID 1 _Sample_condition_list.Name B4 _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' 100 . mM 50909 1 pH 7.0 . pH 50909 1 pressure 1 . atm 50909 1 temperature 298 . K 50909 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50909 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.61 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50909 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50909 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Bruker _NMR_spectrometer.Details 'with cryo probe' _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 50909 _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 . . . . . . . . . . . . . . . . . 50909 1 2 3DHNCACB no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50909 1 3 3DCBCACONH no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50909 1 4 3DHNCO no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50909 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 50909 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name B4 _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 . . . . . 50909 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50909 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50909 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 50909 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name B4 _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' . . . 50909 1 2 3DHNCACB . . . 50909 1 3 3DCBCACONH . . . 50909 1 4 3DHNCO . . . 50909 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 . . 50909 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 THR C C 13 169.679 0 . 1 . . . . . 1 THR C . 50909 1 2 . 1 . 1 1 1 THR CA C 13 62.246 0 . 1 . . . . . 1 THR CA . 50909 1 3 . 1 . 1 1 1 THR CB C 13 69.369 0 . 1 . . . . . 1 THR CB . 50909 1 4 . 1 . 1 2 2 THR H H 1 8.715 0.003 . 1 . . . . . 2 THR HN . 50909 1 5 . 1 . 1 2 2 THR C C 13 173.103 0 . 1 . . . . . 2 THR C . 50909 1 6 . 1 . 1 2 2 THR CA C 13 63.195 0.018 . 1 . . . . . 2 THR CA . 50909 1 7 . 1 . 1 2 2 THR CB C 13 69.085 0.155 . 1 . . . . . 2 THR CB . 50909 1 8 . 1 . 1 2 2 THR N N 15 123.899 0 . 1 . . . . . 2 THR N . 50909 1 9 . 1 . 1 3 3 TYR H H 1 9.206 0.002 . 1 . . . . . 3 TYR HN . 50909 1 10 . 1 . 1 3 3 TYR C C 13 174.61 0 . 1 . . . . . 3 TYR C . 50909 1 11 . 1 . 1 3 3 TYR CA C 13 57.196 0.045 . 1 . . . . . 3 TYR CA . 50909 1 12 . 1 . 1 3 3 TYR CB C 13 42.813 0.017 . 1 . . . . . 3 TYR CB . 50909 1 13 . 1 . 1 3 3 TYR N N 15 126.979 0 . 1 . . . . . 3 TYR N . 50909 1 14 . 1 . 1 4 4 LYS H H 1 9.007 0.006 . 1 . . . . . 4 LYS HN . 50909 1 15 . 1 . 1 4 4 LYS C C 13 173.186 0 . 1 . . . . . 4 LYS C . 50909 1 16 . 1 . 1 4 4 LYS CA C 13 55.606 0.1 . 1 . . . . . 4 LYS CA . 50909 1 17 . 1 . 1 4 4 LYS CB C 13 35.745 0.072 . 1 . . . . . 4 LYS CB . 50909 1 18 . 1 . 1 4 4 LYS N N 15 122.11 0 . 1 . . . . . 4 LYS N . 50909 1 19 . 1 . 1 5 5 LEU H H 1 8.423 0.004 . 1 . . . . . 5 LEU HN . 50909 1 20 . 1 . 1 5 5 LEU C C 13 173.186 0 . 1 . . . . . 5 LEU C . 50909 1 21 . 1 . 1 5 5 LEU CA C 13 53.114 0.017 . 1 . . . . . 5 LEU CA . 50909 1 22 . 1 . 1 5 5 LEU CB C 13 42.703 0.017 . 1 . . . . . 5 LEU CB . 50909 1 23 . 1 . 1 5 5 LEU N N 15 125.887 0 . 1 . . . . . 5 LEU N . 50909 1 24 . 1 . 1 6 6 ILE H H 1 9.09 0.004 . 1 . . . . . 6 ILE HN . 50909 1 25 . 1 . 1 6 6 ILE C C 13 174.528 0 . 1 . . . . . 6 ILE C . 50909 1 26 . 1 . 1 6 6 ILE CA C 13 59.743 0.018 . 1 . . . . . 6 ILE CA . 50909 1 27 . 1 . 1 6 6 ILE CB C 13 38.703 0.126 . 1 . . . . . 6 ILE CB . 50909 1 28 . 1 . 1 6 6 ILE N N 15 126.929 0 . 1 . . . . . 6 ILE N . 50909 1 29 . 1 . 1 7 7 LEU H H 1 8.555 0.004 . 1 . . . . . 7 LEU HN . 50909 1 30 . 1 . 1 7 7 LEU C C 13 174.665 0 . 1 . . . . . 7 LEU C . 50909 1 31 . 1 . 1 7 7 LEU CA C 13 53.908 0.209 . 1 . . . . . 7 LEU CA . 50909 1 32 . 1 . 1 7 7 LEU CB C 13 41.005 0.127 . 1 . . . . . 7 LEU CB . 50909 1 33 . 1 . 1 7 7 LEU N N 15 126.286 0 . 1 . . . . . 7 LEU N . 50909 1 34 . 1 . 1 8 8 ASN H H 1 8.798 0.002 . 1 . . . . . 8 ASN HN . 50909 1 35 . 1 . 1 8 8 ASN C C 13 174.062 0 . 1 . . . . . 8 ASN C . 50909 1 36 . 1 . 1 8 8 ASN CA C 13 51.626 0 . 1 . . . . . 8 ASN CA . 50909 1 37 . 1 . 1 8 8 ASN CB C 13 37.7 0 . 1 . . . . . 8 ASN CB . 50909 1 38 . 1 . 1 8 8 ASN N N 15 124.405 0 . 1 . . . . . 8 ASN N . 50909 1 39 . 1 . 1 9 9 LEU H H 1 7.5 0.002 . 1 . . . . . 9 LEU HN . 50909 1 40 . 1 . 1 9 9 LEU C C 13 177.213 0 . 1 . . . . . 9 LEU C . 50909 1 41 . 1 . 1 9 9 LEU CA C 13 53.46 0 . 1 . . . . . 9 LEU CA . 50909 1 42 . 1 . 1 9 9 LEU CB C 13 42.775 0 . 1 . . . . . 9 LEU CB . 50909 1 43 . 1 . 1 9 9 LEU N N 15 120.861 0 . 1 . . . . . 9 LEU N . 50909 1 44 . 1 . 1 11 11 PHE CA C 13 55.945 0 . 1 . . . . . 11 PHE CA . 50909 1 45 . 1 . 1 11 11 PHE CB C 13 42.184 0 . 1 . . . . . 11 PHE CB . 50909 1 46 . 1 . 1 12 12 ALA H H 1 8.322 0.002 . 1 . . . . . 12 ALA HN . 50909 1 47 . 1 . 1 12 12 ALA C C 13 179.788 0 . 1 . . . . . 12 ALA C . 50909 1 48 . 1 . 1 12 12 ALA CA C 13 55.049 0 . 1 . . . . . 12 ALA CA . 50909 1 49 . 1 . 1 12 12 ALA CB C 13 18.174 0 . 1 . . . . . 12 ALA CB . 50909 1 50 . 1 . 1 12 12 ALA N N 15 120.018 0.022 . 1 . . . . . 12 ALA N . 50909 1 51 . 1 . 1 13 13 PHE CA C 13 57.096 0 . 1 . . . . . 13 PHE CA . 50909 1 52 . 1 . 1 13 13 PHE CB C 13 40.878 0 . 1 . . . . . 13 PHE CB . 50909 1 53 . 1 . 1 14 14 GLY H H 1 8.229 0.006 . 1 . . . . . 14 GLY HN . 50909 1 54 . 1 . 1 14 14 GLY C C 13 175.761 0 . 1 . . . . . 14 GLY C . 50909 1 55 . 1 . 1 14 14 GLY CA C 13 44.967 0 . 1 . . . . . 14 GLY CA . 50909 1 56 . 1 . 1 14 14 GLY N N 15 111.199 0 . 1 . . . . . 14 GLY N . 50909 1 57 . 1 . 1 15 15 ASP CA C 13 53.535 0 . 1 . . . . . 15 ASP CA . 50909 1 58 . 1 . 1 15 15 ASP CB C 13 43.289 0 . 1 . . . . . 15 ASP CB . 50909 1 59 . 1 . 1 16 16 THR H H 1 8.495 0.004 . 1 . . . . . 16 THR HN . 50909 1 60 . 1 . 1 16 16 THR C C 13 171.843 0 . 1 . . . . . 16 THR C . 50909 1 61 . 1 . 1 16 16 THR CA C 13 60.894 0.037 . 1 . . . . . 16 THR CA . 50909 1 62 . 1 . 1 16 16 THR CB C 13 69.359 0.045 . 1 . . . . . 16 THR CB . 50909 1 63 . 1 . 1 16 16 THR N N 15 113.527 0 . 1 . . . . . 16 THR N . 50909 1 64 . 1 . 1 17 17 ASN H H 1 8.346 0.004 . 1 . . . . . 17 ASN HN . 50909 1 65 . 1 . 1 17 17 ASN C C 13 174.555 0 . 1 . . . . . 17 ASN C . 50909 1 66 . 1 . 1 17 17 ASN CA C 13 52.428 0.045 . 1 . . . . . 17 ASN CA . 50909 1 67 . 1 . 1 17 17 ASN CB C 13 42.402 0.065 . 1 . . . . . 17 ASN CB . 50909 1 68 . 1 . 1 17 17 ASN N N 15 119.224 0 . 1 . . . . . 17 ASN N . 50909 1 69 . 1 . 1 18 18 SER H H 1 9.184 0.003 . 1 . . . . . 18 SER HN . 50909 1 70 . 1 . 1 18 18 SER C C 13 173.076 0 . 1 . . . . . 18 SER C . 50909 1 71 . 1 . 1 18 18 SER CA C 13 59.059 0.1 . 1 . . . . . 18 SER CA . 50909 1 72 . 1 . 1 18 18 SER CB C 13 66.784 0.155 . 1 . . . . . 18 SER CB . 50909 1 73 . 1 . 1 18 18 SER N N 15 113.723 0 . 1 . . . . . 18 SER N . 50909 1 74 . 1 . 1 19 19 GLU H H 1 8.555 0.004 . 1 . . . . . 19 GLU HN . 50909 1 75 . 1 . 1 19 19 GLU C C 13 176.254 0 . 1 . . . . . 19 GLU C . 50909 1 76 . 1 . 1 19 19 GLU CA C 13 55.525 0.181 . 1 . . . . . 19 GLU CA . 50909 1 77 . 1 . 1 19 19 GLU CB C 13 30.512 0.011 . 1 . . . . . 19 GLU CB . 50909 1 78 . 1 . 1 19 19 GLU N N 15 125.471 0 . 1 . . . . . 19 GLU N . 50909 1 79 . 1 . 1 20 20 ALA H H 1 9.034 0.003 . 1 . . . . . 20 ALA HN . 50909 1 80 . 1 . 1 20 20 ALA C C 13 176.994 0 . 1 . . . . . 20 ALA C . 50909 1 81 . 1 . 1 20 20 ALA CA C 13 51.495 0.042 . 1 . . . . . 20 ALA CA . 50909 1 82 . 1 . 1 20 20 ALA CB C 13 22.623 0.099 . 1 . . . . . 20 ALA CB . 50909 1 83 . 1 . 1 20 20 ALA N N 15 124.849 0.012 . 1 . . . . . 20 ALA N . 50909 1 84 . 1 . 1 21 21 VAL H H 1 8.904 0.004 . 1 . . . . . 21 VAL HN . 50909 1 85 . 1 . 1 21 21 VAL C C 13 175.843 0 . 1 . . . . . 21 VAL C . 50909 1 86 . 1 . 1 21 21 VAL CA C 13 64.318 0.045 . 1 . . . . . 21 VAL CA . 50909 1 87 . 1 . 1 21 21 VAL CB C 13 31.992 0.044 . 1 . . . . . 21 VAL CB . 50909 1 88 . 1 . 1 21 21 VAL N N 15 117.789 0 . 1 . . . . . 21 VAL N . 50909 1 89 . 1 . 1 22 22 ASP H H 1 7.402 0.005 . 1 . . . . . 22 ASP HN . 50909 1 90 . 1 . 1 22 22 ASP C C 13 174.966 0 . 1 . . . . . 22 ASP C . 50909 1 91 . 1 . 1 22 22 ASP CA C 13 52.638 0 . 1 . . . . . 22 ASP CA . 50909 1 92 . 1 . 1 22 22 ASP CB C 13 41.899 0 . 1 . . . . . 22 ASP CB . 50909 1 93 . 1 . 1 22 22 ASP N N 15 115.675 0 . 1 . . . . . 22 ASP N . 50909 1 94 . 1 . 1 23 23 ALA CA C 13 54.576 0 . 1 . . . . . 23 ALA CA . 50909 1 95 . 1 . 1 23 23 ALA CB C 13 17.428 0 . 1 . . . . . 23 ALA CB . 50909 1 96 . 1 . 1 24 24 ALA H H 1 7.858 0.002 . 1 . . . . . 24 ALA HN . 50909 1 97 . 1 . 1 24 24 ALA C C 13 180.61 0 . 1 . . . . . 24 ALA C . 50909 1 98 . 1 . 1 24 24 ALA CA C 13 54.922 0.072 . 1 . . . . . 24 ALA CA . 50909 1 99 . 1 . 1 24 24 ALA CB C 13 17.582 0.12 . 1 . . . . . 24 ALA CB . 50909 1 100 . 1 . 1 24 24 ALA N N 15 121.797 0 . 1 . . . . . 24 ALA N . 50909 1 101 . 1 . 1 25 25 GLU H H 1 7.924 0.004 . 1 . . . . . 25 GLU HN . 50909 1 102 . 1 . 1 25 25 GLU C C 13 178.884 0 . 1 . . . . . 25 GLU C . 50909 1 103 . 1 . 1 25 25 GLU CA C 13 58.73 0.174 . 1 . . . . . 25 GLU CA . 50909 1 104 . 1 . 1 25 25 GLU CB C 13 29.006 0.202 . 1 . . . . . 25 GLU CB . 50909 1 105 . 1 . 1 25 25 GLU N N 15 120.147 0 . 1 . . . . . 25 GLU N . 50909 1 106 . 1 . 1 26 26 ALA H H 1 7.481 0.003 . 1 . . . . . 26 ALA HN . 50909 1 107 . 1 . 1 26 26 ALA C C 13 177.267 0 . 1 . . . . . 26 ALA C . 50909 1 108 . 1 . 1 26 26 ALA CA C 13 54.922 0.182 . 1 . . . . . 26 ALA CA . 50909 1 109 . 1 . 1 26 26 ALA CB C 13 17.171 0.181 . 1 . . . . . 26 ALA CB . 50909 1 110 . 1 . 1 26 26 ALA N N 15 121.636 0 . 1 . . . . . 26 ALA N . 50909 1 111 . 1 . 1 27 27 GLU H H 1 8.188 0.005 . 1 . . . . . 27 GLU HN . 50909 1 112 . 1 . 1 27 27 GLU C C 13 177.459 0 . 1 . . . . . 27 GLU C . 50909 1 113 . 1 . 1 27 27 GLU CA C 13 59.689 0.401 . 1 . . . . . 27 GLU CA . 50909 1 114 . 1 . 1 27 27 GLU CB C 13 29.142 0.011 . 1 . . . . . 27 GLU CB . 50909 1 115 . 1 . 1 27 27 GLU N N 15 117.307 0 . 1 . . . . . 27 GLU N . 50909 1 116 . 1 . 1 28 28 LYS H H 1 7.156 0.004 . 1 . . . . . 28 LYS HN . 50909 1 117 . 1 . 1 28 28 LYS C C 13 179.815 0 . 1 . . . . . 28 LYS C . 50909 1 118 . 1 . 1 28 28 LYS CA C 13 59.452 0 . 1 . . . . . 28 LYS CA . 50909 1 119 . 1 . 1 28 28 LYS CB C 13 32.129 0.017 . 1 . . . . . 28 LYS CB . 50909 1 120 . 1 . 1 28 28 LYS N N 15 117.233 0 . 1 . . . . . 28 LYS N . 50909 1 121 . 1 . 1 29 29 LYS H H 1 7.641 0.001 . 1 . . . . . 29 LYS HN . 50909 1 122 . 1 . 1 29 29 LYS C C 13 180.637 0 . 1 . . . . . 29 LYS C . 50909 1 123 . 1 . 1 29 29 LYS CA C 13 59.387 0.319 . 1 . . . . . 29 LYS CA . 50909 1 124 . 1 . 1 29 29 LYS CB C 13 31.691 0.127 . 1 . . . . . 29 LYS CB . 50909 1 125 . 1 . 1 29 29 LYS N N 15 119.721 0 . 1 . . . . . 29 LYS N . 50909 1 126 . 1 . 1 30 30 PHE H H 1 8.753 0.01 . 1 . . . . . 30 PHE HN . 50909 1 127 . 1 . 1 30 30 PHE C C 13 178.528 0 . 1 . . . . . 30 PHE C . 50909 1 128 . 1 . 1 30 30 PHE CA C 13 57.141 0.154 . 1 . . . . . 30 PHE CA . 50909 1 129 . 1 . 1 30 30 PHE CB C 13 37.142 0.065 . 1 . . . . . 30 PHE CB . 50909 1 130 . 1 . 1 30 30 PHE N N 15 120.962 0.008 . 1 . . . . . 30 PHE N . 50909 1 131 . 1 . 1 31 31 LYS H H 1 9.036 0.002 . 1 . . . . . 31 LYS HN . 50909 1 132 . 1 . 1 31 31 LYS C C 13 179.432 0 . 1 . . . . . 31 LYS C . 50909 1 133 . 1 . 1 31 31 LYS CA C 13 59.797 0.181 . 1 . . . . . 31 LYS CA . 50909 1 134 . 1 . 1 31 31 LYS CB C 13 31.225 0.318 . 1 . . . . . 31 LYS CB . 50909 1 135 . 1 . 1 31 31 LYS N N 15 123.45 0.01 . 1 . . . . . 31 LYS N . 50909 1 136 . 1 . 1 32 32 GLN H H 1 7.555 0.005 . 1 . . . . . 32 GLN HN . 50909 1 137 . 1 . 1 32 32 GLN C C 13 177.267 0 . 1 . . . . . 32 GLN C . 50909 1 138 . 1 . 1 32 32 GLN CA C 13 59.195 0.127 . 1 . . . . . 32 GLN CA . 50909 1 139 . 1 . 1 32 32 GLN CB C 13 27.855 0.017 . 1 . . . . . 32 GLN CB . 50909 1 140 . 1 . 1 32 32 GLN N N 15 120.125 0 . 1 . . . . . 32 GLN N . 50909 1 141 . 1 . 1 33 33 TYR H H 1 8.177 0.002 . 1 . . . . . 33 TYR HN . 50909 1 142 . 1 . 1 33 33 TYR C C 13 179.048 0 . 1 . . . . . 33 TYR C . 50909 1 143 . 1 . 1 33 33 TYR CA C 13 61.743 0.319 . 1 . . . . . 33 TYR CA . 50909 1 144 . 1 . 1 33 33 TYR CB C 13 38.265 0.017 . 1 . . . . . 33 TYR CB . 50909 1 145 . 1 . 1 33 33 TYR N N 15 120.891 0 . 1 . . . . . 33 TYR N . 50909 1 146 . 1 . 1 34 34 ALA H H 1 9.29 0.003 . 1 . . . . . 34 ALA HN . 50909 1 147 . 1 . 1 34 34 ALA C C 13 179.569 0 . 1 . . . . . 34 ALA C . 50909 1 148 . 1 . 1 34 34 ALA CA C 13 56.072 0.236 . 1 . . . . . 34 ALA CA . 50909 1 149 . 1 . 1 34 34 ALA CB C 13 17.555 0.072 . 1 . . . . . 34 ALA CB . 50909 1 150 . 1 . 1 34 34 ALA N N 15 123.09 0 . 1 . . . . . 34 ALA N . 50909 1 151 . 1 . 1 35 35 ASN H H 1 8.489 0.005 . 1 . . . . . 35 ASN HN . 50909 1 152 . 1 . 1 35 35 ASN C C 13 179.185 0 . 1 . . . . . 35 ASN C . 50909 1 153 . 1 . 1 35 35 ASN CA C 13 56.867 0.119 . 1 . . . . . 35 ASN CA . 50909 1 154 . 1 . 1 35 35 ASN CB C 13 38.758 0.127 . 1 . . . . . 35 ASN CB . 50909 1 155 . 1 . 1 35 35 ASN N N 15 118.699 0.013 . 1 . . . . . 35 ASN N . 50909 1 156 . 1 . 1 36 36 ASP H H 1 8.765 0.008 . 1 . . . . . 36 ASP HN . 50909 1 157 . 1 . 1 36 36 ASP C C 13 177.103 0 . 1 . . . . . 36 ASP C . 50909 1 158 . 1 . 1 36 36 ASP CA C 13 57.032 0.099 . 1 . . . . . 36 ASP CA . 50909 1 159 . 1 . 1 36 36 ASP CB C 13 39.854 0.017 . 1 . . . . . 36 ASP CB . 50909 1 160 . 1 . 1 36 36 ASP N N 15 120.965 0.003 . 1 . . . . . 36 ASP N . 50909 1 161 . 1 . 1 37 37 HIS H H 1 7.602 0.005 . 1 . . . . . 37 HIS HN . 50909 1 162 . 1 . 1 37 37 HIS C C 13 174.117 0 . 1 . . . . . 37 HIS C . 50909 1 163 . 1 . 1 37 37 HIS CA C 13 56.291 0.237 . 1 . . . . . 37 HIS CA . 50909 1 164 . 1 . 1 37 37 HIS CB C 13 28.43 0.065 . 1 . . . . . 37 HIS CB . 50909 1 165 . 1 . 1 37 37 HIS N N 15 114.766 0 . 1 . . . . . 37 HIS N . 50909 1 166 . 1 . 1 38 38 GLY H H 1 7.855 0.005 . 1 . . . . . 38 GLY HN . 50909 1 167 . 1 . 1 38 38 GLY C C 13 174.254 0 . 1 . . . . . 38 GLY C . 50909 1 168 . 1 . 1 38 38 GLY CA C 13 47.005 0.01 . 1 . . . . . 38 GLY CA . 50909 1 169 . 1 . 1 38 38 GLY N N 15 109.568 0.037 . 1 . . . . . 38 GLY N . 50909 1 170 . 1 . 1 39 39 VAL H H 1 8.183 0.002 . 1 . . . . . 39 VAL HN . 50909 1 171 . 1 . 1 39 39 VAL C C 13 173.98 0 . 1 . . . . . 39 VAL C . 50909 1 172 . 1 . 1 39 39 VAL CA C 13 61.689 0.155 . 1 . . . . . 39 VAL CA . 50909 1 173 . 1 . 1 39 39 VAL CB C 13 33.553 0.126 . 1 . . . . . 39 VAL CB . 50909 1 174 . 1 . 1 39 39 VAL N N 15 118.998 0.022 . 1 . . . . . 39 VAL N . 50909 1 175 . 1 . 1 40 40 ASP H H 1 8.146 0.003 . 1 . . . . . 40 ASP HN . 50909 1 176 . 1 . 1 40 40 ASP C C 13 174.16 0 . 1 . . . . . 40 ASP C . 50909 1 177 . 1 . 1 40 40 ASP CA C 13 52.962 0.023 . 1 . . . . . 40 ASP CA . 50909 1 178 . 1 . 1 40 40 ASP CB C 13 43.209 0.202 . 1 . . . . . 40 ASP CB . 50909 1 179 . 1 . 1 40 40 ASP N N 15 125.596 0 . 1 . . . . . 40 ASP N . 50909 1 180 . 1 . 1 41 41 GLY H H 1 8.014 0.002 . 1 . . . . . 41 GLY HN . 50909 1 181 . 1 . 1 41 41 GLY C C 13 171.98 0 . 1 . . . . . 41 GLY C . 50909 1 182 . 1 . 1 41 41 GLY CA C 13 45.498 0.181 . 1 . . . . . 41 GLY CA . 50909 1 183 . 1 . 1 41 41 GLY N N 15 107.569 0.032 . 1 . . . . . 41 GLY N . 50909 1 184 . 1 . 1 42 42 GLU H H 1 8.467 0.003 . 1 . . . . . 42 GLU HN . 50909 1 185 . 1 . 1 42 42 GLU C C 13 176.966 0 . 1 . . . . . 42 GLU C . 50909 1 186 . 1 . 1 42 42 GLU CA C 13 55.689 0.182 . 1 . . . . . 42 GLU CA . 50909 1 187 . 1 . 1 42 42 GLU CB C 13 31.307 0.017 . 1 . . . . . 42 GLU CB . 50909 1 188 . 1 . 1 42 42 GLU N N 15 120.746 0 . 1 . . . . . 42 GLU N . 50909 1 189 . 1 . 1 43 43 TRP H H 1 9.35 0.004 . 1 . . . . . 43 TRP HN . 50909 1 190 . 1 . 1 43 43 TRP C C 13 176.994 0 . 1 . . . . . 43 TRP C . 50909 1 191 . 1 . 1 43 43 TRP CA C 13 58.099 0.073 . 1 . . . . . 43 TRP CA . 50909 1 192 . 1 . 1 43 43 TRP CB C 13 30.348 0.065 . 1 . . . . . 43 TRP CB . 50909 1 193 . 1 . 1 43 43 TRP N N 15 128.31 0 . 1 . . . . . 43 TRP N . 50909 1 194 . 1 . 1 44 44 THR H H 1 9.293 0.005 . 1 . . . . . 44 THR HN . 50909 1 195 . 1 . 1 44 44 THR C C 13 172.583 0 . 1 . . . . . 44 THR C . 50909 1 196 . 1 . 1 44 44 THR CA C 13 60.757 0.01 . 1 . . . . . 44 THR CA . 50909 1 197 . 1 . 1 44 44 THR CB C 13 72.454 0.073 . 1 . . . . . 44 THR CB . 50909 1 198 . 1 . 1 44 44 THR N N 15 114.98 0 . 1 . . . . . 44 THR N . 50909 1 199 . 1 . 1 45 45 TYR H H 1 8.624 0.004 . 1 . . . . . 45 TYR HN . 50909 1 200 . 1 . 1 45 45 TYR C C 13 173.46 0 . 1 . . . . . 45 TYR C . 50909 1 201 . 1 . 1 45 45 TYR CA C 13 56.894 0.072 . 1 . . . . . 45 TYR CA . 50909 1 202 . 1 . 1 45 45 TYR CB C 13 41.58 0.154 . 1 . . . . . 45 TYR CB . 50909 1 203 . 1 . 1 45 45 TYR N N 15 121.563 0 . 1 . . . . . 45 TYR N . 50909 1 204 . 1 . 1 46 46 ASP H H 1 7.609 0.006 . 1 . . . . . 46 ASP HN . 50909 1 205 . 1 . 1 46 46 ASP C C 13 174.583 0 . 1 . . . . . 46 ASP C . 50909 1 206 . 1 . 1 46 46 ASP CA C 13 51.826 0.045 . 1 . . . . . 46 ASP CA . 50909 1 207 . 1 . 1 46 46 ASP CB C 13 43.197 0.072 . 1 . . . . . 46 ASP CB . 50909 1 208 . 1 . 1 46 46 ASP N N 15 128.314 0 . 1 . . . . . 46 ASP N . 50909 1 209 . 1 . 1 47 47 ASP H H 1 8.53 0.003 . 1 . . . . . 47 ASP HN . 50909 1 210 . 1 . 1 47 47 ASP C C 13 177.815 0 . 1 . . . . . 47 ASP C . 50909 1 211 . 1 . 1 47 47 ASP CA C 13 56.291 0.127 . 1 . . . . . 47 ASP CA . 50909 1 212 . 1 . 1 47 47 ASP CB C 13 42.019 0.011 . 1 . . . . . 47 ASP CB . 50909 1 213 . 1 . 1 47 47 ASP N N 15 125.049 0.013 . 1 . . . . . 47 ASP N . 50909 1 214 . 1 . 1 48 48 ALA H H 1 8.236 0.007 . 1 . . . . . 48 ALA HN . 50909 1 215 . 1 . 1 48 48 ALA C C 13 179.815 0 . 1 . . . . . 48 ALA C . 50909 1 216 . 1 . 1 48 48 ALA CA C 13 55.059 0.01 . 1 . . . . . 48 ALA CA . 50909 1 217 . 1 . 1 48 48 ALA CB C 13 18.184 0.065 . 1 . . . . . 48 ALA CB . 50909 1 218 . 1 . 1 48 48 ALA N N 15 119.733 0 . 1 . . . . . 48 ALA N . 50909 1 219 . 1 . 1 49 49 THR H H 1 6.964 0.005 . 1 . . . . . 49 THR HN . 50909 1 220 . 1 . 1 49 49 THR C C 13 175.487 0 . 1 . . . . . 49 THR C . 50909 1 221 . 1 . 1 49 49 THR CA C 13 60.511 0.073 . 1 . . . . . 49 THR CA . 50909 1 222 . 1 . 1 49 49 THR CB C 13 70.263 0.018 . 1 . . . . . 49 THR CB . 50909 1 223 . 1 . 1 49 49 THR N N 15 103.173 0 . 1 . . . . . 49 THR N . 50909 1 224 . 1 . 1 50 50 LYS H H 1 7.844 0.004 . 1 . . . . . 50 LYS HN . 50909 1 225 . 1 . 1 50 50 LYS C C 13 174.966 0 . 1 . . . . . 50 LYS C . 50909 1 226 . 1 . 1 50 50 LYS CA C 13 56.565 0.127 . 1 . . . . . 50 LYS CA . 50909 1 227 . 1 . 1 50 50 LYS CB C 13 29.143 0.175 . 1 . . . . . 50 LYS CB . 50909 1 228 . 1 . 1 50 50 LYS N N 15 123.064 0 . 1 . . . . . 50 LYS N . 50909 1 229 . 1 . 1 51 51 THR H H 1 7.4 0.006 . 1 . . . . . 51 THR HN . 50909 1 230 . 1 . 1 51 51 THR C C 13 174.692 0 . 1 . . . . . 51 THR C . 50909 1 231 . 1 . 1 51 51 THR CA C 13 62.264 0.073 . 1 . . . . . 51 THR CA . 50909 1 232 . 1 . 1 51 51 THR CB C 13 72.18 0.017 . 1 . . . . . 51 THR CB . 50909 1 233 . 1 . 1 51 51 THR N N 15 111.31 0 . 1 . . . . . 51 THR N . 50909 1 234 . 1 . 1 52 52 PHE H H 1 10.244 0.004 . 1 . . . . . 52 PHE HN . 50909 1 235 . 1 . 1 52 52 PHE C C 13 174.336 0 . 1 . . . . . 52 PHE C . 50909 1 236 . 1 . 1 52 52 PHE CA C 13 57.332 0.073 . 1 . . . . . 52 PHE CA . 50909 1 237 . 1 . 1 52 52 PHE CB C 13 42.293 0.099 . 1 . . . . . 52 PHE CB . 50909 1 238 . 1 . 1 52 52 PHE N N 15 131.082 0 . 1 . . . . . 52 PHE N . 50909 1 239 . 1 . 1 53 53 THR H H 1 9.116 0.003 . 1 . . . . . 53 THR HN . 50909 1 240 . 1 . 1 53 53 THR C C 13 172.747 0 . 1 . . . . . 53 THR C . 50909 1 241 . 1 . 1 53 53 THR CA C 13 61.552 0.072 . 1 . . . . . 53 THR CA . 50909 1 242 . 1 . 1 53 53 THR CB C 13 70.729 0.1 . 1 . . . . . 53 THR CB . 50909 1 243 . 1 . 1 53 53 THR N N 15 118.009 0.002 . 1 . . . . . 53 THR N . 50909 1 244 . 1 . 1 54 54 VAL H H 1 8.361 0.004 . 1 . . . . . 54 VAL HN . 50909 1 245 . 1 . 1 54 54 VAL C C 13 173.597 0 . 1 . . . . . 54 VAL C . 50909 1 246 . 1 . 1 54 54 VAL CA C 13 59.059 0.045 . 1 . . . . . 54 VAL CA . 50909 1 247 . 1 . 1 54 54 VAL CB C 13 32.376 0.045 . 1 . . . . . 54 VAL CB . 50909 1 248 . 1 . 1 54 54 VAL N N 15 125.246 0 . 1 . . . . . 54 VAL N . 50909 1 249 . 1 . 1 55 55 THR H H 1 8.459 0.003 . 1 . . . . . 55 THR HN . 50909 1 250 . 1 . 1 55 55 THR C C 13 173.734 0 . 1 . . . . . 55 THR C . 50909 1 251 . 1 . 1 55 55 THR CA C 13 61.359 0.01 . 1 . . . . . 55 THR CA . 50909 1 252 . 1 . 1 55 55 THR CB C 13 70.619 0.045 . 1 . . . . . 55 THR CB . 50909 1 253 . 1 . 1 55 55 THR N N 15 122.95 0 . 1 . . . . . 55 THR N . 50909 1 254 . 1 . 1 56 56 ALA H H 1 8.088 0.003 . 1 . . . . . 56 ALA HN . 50909 1 255 . 1 . 1 56 56 ALA C C 13 181.294 0 . 1 . . . . . 56 ALA C . 50909 1 256 . 1 . 1 56 56 ALA CA C 13 53.734 0 . 1 . . . . . 56 ALA CA . 50909 1 257 . 1 . 1 56 56 ALA CB C 13 21.516 0 . 1 . . . . . 56 ALA CB . 50909 1 258 . 1 . 1 56 56 ALA N N 15 134.966 0 . 1 . . . . . 56 ALA N . 50909 1 stop_ save_