data_50910 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50910 _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 . _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 Yanan He . . . . 50910 2 Yingwei Chen . . . . 50910 3 Biao Ruan . . . . 50910 4 Eun Choi . J. . . 50910 5 Yihong Chen . . . . 50910 6 Dana Motabar . . . . 50910 7 Tsega Solomon . . . . 50910 8 Richard Simmerman . . . . 50910 9 Thomas Kauffman . . . . 50910 10 D,Travis Gallagher . . . . 50910 11 Philip Bryan . N. . . 50910 12 John Orban . . . . 50910 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50910 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 161 50910 '15N chemical shifts' 55 50910 '1H chemical shifts' 116 50910 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' 50910 1 . . 2023-01-03 2021-04-22 original author 'original release' 50910 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50907 'protein A1' 50910 BMRB 50909 'protein B4' 50910 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50910 _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 . . . . 50910 1 2 Yingwei Chen . . . . 50910 1 3 Biao Ruan . . . . 50910 1 4 Eun Choi . J. . . 50910 1 5 Yihong Chen . . . . 50910 1 6 Dana Motabar . . . . 50910 1 7 Tsega Solomon . . . . 50910 1 8 Richard Simmerman . . . . 50910 1 9 Thomas Kauffman . . . . 50910 1 10 D,Travis Gallagher . . . . 50910 1 11 Philip Bryan . N. . . 50910 1 12 John Orban . . . . 50910 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50910 _Assembly.ID 1 _Assembly.Name B1 _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 B1 1 $entity_1 . . yes native no no . . . 50910 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50910 _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 ; ATFKLVLNGKTLKGETTTEA VDAATALKNFGAYAQDVGVD GAWTYDDATKTFTVGE ; _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 . ALA . 50910 1 2 . THR . 50910 1 3 . PHE . 50910 1 4 . LYS . 50910 1 5 . LEU . 50910 1 6 . VAL . 50910 1 7 . LEU . 50910 1 8 . ASN . 50910 1 9 . GLY . 50910 1 10 . LYS . 50910 1 11 . THR . 50910 1 12 . LEU . 50910 1 13 . LYS . 50910 1 14 . GLY . 50910 1 15 . GLU . 50910 1 16 . THR . 50910 1 17 . THR . 50910 1 18 . THR . 50910 1 19 . GLU . 50910 1 20 . ALA . 50910 1 21 . VAL . 50910 1 22 . ASP . 50910 1 23 . ALA . 50910 1 24 . ALA . 50910 1 25 . THR . 50910 1 26 . ALA . 50910 1 27 . LEU . 50910 1 28 . LYS . 50910 1 29 . ASN . 50910 1 30 . PHE . 50910 1 31 . GLY . 50910 1 32 . ALA . 50910 1 33 . TYR . 50910 1 34 . ALA . 50910 1 35 . GLN . 50910 1 36 . ASP . 50910 1 37 . VAL . 50910 1 38 . GLY . 50910 1 39 . VAL . 50910 1 40 . ASP . 50910 1 41 . GLY . 50910 1 42 . ALA . 50910 1 43 . TRP . 50910 1 44 . THR . 50910 1 45 . TYR . 50910 1 46 . ASP . 50910 1 47 . ASP . 50910 1 48 . ALA . 50910 1 49 . THR . 50910 1 50 . LYS . 50910 1 51 . THR . 50910 1 52 . PHE . 50910 1 53 . THR . 50910 1 54 . VAL . 50910 1 55 . GLY . 50910 1 56 . GLU . 50910 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 50910 1 . THR 2 2 50910 1 . PHE 3 3 50910 1 . LYS 4 4 50910 1 . LEU 5 5 50910 1 . VAL 6 6 50910 1 . LEU 7 7 50910 1 . ASN 8 8 50910 1 . GLY 9 9 50910 1 . LYS 10 10 50910 1 . THR 11 11 50910 1 . LEU 12 12 50910 1 . LYS 13 13 50910 1 . GLY 14 14 50910 1 . GLU 15 15 50910 1 . THR 16 16 50910 1 . THR 17 17 50910 1 . THR 18 18 50910 1 . GLU 19 19 50910 1 . ALA 20 20 50910 1 . VAL 21 21 50910 1 . ASP 22 22 50910 1 . ALA 23 23 50910 1 . ALA 24 24 50910 1 . THR 25 25 50910 1 . ALA 26 26 50910 1 . LEU 27 27 50910 1 . LYS 28 28 50910 1 . ASN 29 29 50910 1 . PHE 30 30 50910 1 . GLY 31 31 50910 1 . ALA 32 32 50910 1 . TYR 33 33 50910 1 . ALA 34 34 50910 1 . GLN 35 35 50910 1 . ASP 36 36 50910 1 . VAL 37 37 50910 1 . GLY 38 38 50910 1 . VAL 39 39 50910 1 . ASP 40 40 50910 1 . GLY 41 41 50910 1 . ALA 42 42 50910 1 . TRP 43 43 50910 1 . THR 44 44 50910 1 . TYR 45 45 50910 1 . ASP 46 46 50910 1 . ASP 47 47 50910 1 . ALA 48 48 50910 1 . THR 49 49 50910 1 . LYS 50 50 50910 1 . THR 51 51 50910 1 . PHE 52 52 50910 1 . THR 53 53 50910 1 . VAL 54 54 50910 1 . GLY 55 55 50910 1 . GLU 56 56 50910 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 50910 _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 . . . . . . . . . . . . . 50910 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 50910 _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 . . . 50910 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50910 _Sample.ID 1 _Sample.Name B1 _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 B1 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 50910 1 2 D2O 'natural abundance' . . . . . . 5 . . V/V% . . . . 50910 1 3 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 50910 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 50910 _Sample_condition_list.ID 1 _Sample_condition_list.Name B1 _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 50910 1 pH 7.0 . pH 50910 1 pressure 1 . atm 50910 1 temperature 298 . K 50910 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50910 _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 . 50910 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50910 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50910 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 50910 _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 50910 _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 . . . . . . . . . . . . . . . . . 50910 1 2 3DHNCACB no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50910 1 3 3DCBCACONH no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50910 1 4 3DHNHA no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50910 1 5 3DHNCO no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50910 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 50910 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name B1 _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 . . . . . 50910 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50910 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50910 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 50910 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name B1 _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' . . . 50910 1 2 3DHNCACB . . . 50910 1 3 3DCBCACONH . . . 50910 1 4 3DHNHA . . . 50910 1 5 3DHNCO . . . 50910 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 2 $software_2 . . 50910 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 13 172.828 0 . 1 . . . . . 1 ALA C . 50910 1 2 . 1 . 1 1 1 ALA CA C 13 51.644 0 . 1 . . . . . 1 ALA CA . 50910 1 3 . 1 . 1 1 1 ALA CB C 13 19.373 0 . 1 . . . . . 1 ALA CB . 50910 1 4 . 1 . 1 2 2 THR H H 1 8.537 0.008 . 1 . . . . . 2 THR HN . 50910 1 5 . 1 . 1 2 2 THR HA H 1 4.042 0 . 1 . . . . . 2 THR HA . 50910 1 6 . 1 . 1 2 2 THR C C 13 174.056 0 . 1 . . . . . 2 THR C . 50910 1 7 . 1 . 1 2 2 THR CA C 13 62.812 0.008 . 1 . . . . . 2 THR CA . 50910 1 8 . 1 . 1 2 2 THR CB C 13 69.415 0.019 . 1 . . . . . 2 THR CB . 50910 1 9 . 1 . 1 2 2 THR N N 15 117.53 0 . 1 . . . . . 2 THR N . 50910 1 10 . 1 . 1 3 3 PHE H H 1 9.229 0.01 . 1 . . . . . 3 PHE HN . 50910 1 11 . 1 . 1 3 3 PHE HA H 1 5.352 0 . 1 . . . . . 3 PHE HA . 50910 1 12 . 1 . 1 3 3 PHE C C 13 174.329 0 . 1 . . . . . 3 PHE C . 50910 1 13 . 1 . 1 3 3 PHE CA C 13 56.758 0.074 . 1 . . . . . 3 PHE CA . 50910 1 14 . 1 . 1 3 3 PHE CB C 13 43.883 0.036 . 1 . . . . . 3 PHE CB . 50910 1 15 . 1 . 1 3 3 PHE N N 15 125.958 0 . 1 . . . . . 3 PHE N . 50910 1 16 . 1 . 1 4 4 LYS H H 1 9.158 0.012 . 1 . . . . . 4 LYS HN . 50910 1 17 . 1 . 1 4 4 LYS HA H 1 5.257 0 . 1 . . . . . 4 LYS HA . 50910 1 18 . 1 . 1 4 4 LYS C C 13 172.991 0 . 1 . . . . . 4 LYS C . 50910 1 19 . 1 . 1 4 4 LYS CA C 13 55.334 0.091 . 1 . . . . . 4 LYS CA . 50910 1 20 . 1 . 1 4 4 LYS CB C 13 35.747 0.046 . 1 . . . . . 4 LYS CB . 50910 1 21 . 1 . 1 4 4 LYS N N 15 122.418 0 . 1 . . . . . 4 LYS N . 50910 1 22 . 1 . 1 5 5 LEU H H 1 8.666 0.014 . 1 . . . . . 5 LEU HN . 50910 1 23 . 1 . 1 5 5 LEU HA H 1 4.929 0 . 1 . . . . . 5 LEU HA . 50910 1 24 . 1 . 1 5 5 LEU C C 13 174.548 0 . 1 . . . . . 5 LEU C . 50910 1 25 . 1 . 1 5 5 LEU CA C 13 52.896 0.063 . 1 . . . . . 5 LEU CA . 50910 1 26 . 1 . 1 5 5 LEU CB C 13 42.897 0.036 . 1 . . . . . 5 LEU CB . 50910 1 27 . 1 . 1 5 5 LEU N N 15 126.507 0 . 1 . . . . . 5 LEU N . 50910 1 28 . 1 . 1 6 6 VAL H H 1 9.105 0.013 . 1 . . . . . 6 VAL HN . 50910 1 29 . 1 . 1 6 6 VAL HA H 1 4.274 0 . 1 . . . . . 6 VAL HA . 50910 1 30 . 1 . 1 6 6 VAL C C 13 174.602 0 . 1 . . . . . 6 VAL C . 50910 1 31 . 1 . 1 6 6 VAL CA C 13 62.128 0.019 . 1 . . . . . 6 VAL CA . 50910 1 32 . 1 . 1 6 6 VAL CB C 13 32.651 0.129 . 1 . . . . . 6 VAL CB . 50910 1 33 . 1 . 1 6 6 VAL N N 15 127.214 0 . 1 . . . . . 6 VAL N . 50910 1 34 . 1 . 1 7 7 LEU H H 1 8.723 0.012 . 1 . . . . . 7 LEU HN . 50910 1 35 . 1 . 1 7 7 LEU HA H 1 4.56 0 . 1 . . . . . 7 LEU HA . 50910 1 36 . 1 . 1 7 7 LEU C C 13 175.449 0 . 1 . . . . . 7 LEU C . 50910 1 37 . 1 . 1 7 7 LEU CA C 13 54.567 0.036 . 1 . . . . . 7 LEU CA . 50910 1 38 . 1 . 1 7 7 LEU CB C 13 42.075 0.019 . 1 . . . . . 7 LEU CB . 50910 1 39 . 1 . 1 7 7 LEU N N 15 125.661 0 . 1 . . . . . 7 LEU N . 50910 1 40 . 1 . 1 8 8 ASN H H 1 8.935 0.01 . 1 . . . . . 8 ASN HN . 50910 1 41 . 1 . 1 8 8 ASN HA H 1 5.202 0 . 1 . . . . . 8 ASN HA . 50910 1 42 . 1 . 1 8 8 ASN C C 13 175.394 0 . 1 . . . . . 8 ASN C . 50910 1 43 . 1 . 1 8 8 ASN CA C 13 51.499 0.2 . 1 . . . . . 8 ASN CA . 50910 1 44 . 1 . 1 8 8 ASN CB C 13 38.788 0.019 . 1 . . . . . 8 ASN CB . 50910 1 45 . 1 . 1 8 8 ASN N N 15 125.478 0 . 1 . . . . . 8 ASN N . 50910 1 46 . 1 . 1 9 9 GLY H H 1 7.941 0.012 . 1 . . . . . 9 GLY HN . 50910 1 47 . 1 . 1 9 9 GLY HA2 H 1 4.342 0 . 2 . . . . . 9 GLY HA2 . 50910 1 48 . 1 . 1 9 9 GLY HA3 H 1 3.973 0 . 2 . . . . . 9 GLY HA3 . 50910 1 49 . 1 . 1 9 9 GLY C C 13 173.701 0 . 1 . . . . . 9 GLY C . 50910 1 50 . 1 . 1 9 9 GLY CA C 13 45.253 0.074 . 1 . . . . . 9 GLY CA . 50910 1 51 . 1 . 1 9 9 GLY N N 15 108.286 0 . 1 . . . . . 9 GLY N . 50910 1 52 . 1 . 1 10 10 LYS H H 1 8.853 0.01 . 1 . . . . . 10 LYS HN . 50910 1 53 . 1 . 1 10 10 LYS HA H 1 4.001 0 . 1 . . . . . 10 LYS HA . 50910 1 54 . 1 . 1 10 10 LYS C C 13 178.643 0 . 1 . . . . . 10 LYS C . 50910 1 55 . 1 . 1 10 10 LYS CA C 13 59.032 0.118 . 1 . . . . . 10 LYS CA . 50910 1 56 . 1 . 1 10 10 LYS CB C 13 32.596 0.035 . 1 . . . . . 10 LYS CB . 50910 1 57 . 1 . 1 10 10 LYS N N 15 120.407 0 . 1 . . . . . 10 LYS N . 50910 1 58 . 1 . 1 11 11 THR H H 1 8.535 0.009 . 1 . . . . . 11 THR HN . 50910 1 59 . 1 . 1 11 11 THR HA H 1 4.41 0 . 1 . . . . . 11 THR HA . 50910 1 60 . 1 . 1 11 11 THR C C 13 173.783 0 . 1 . . . . . 11 THR C . 50910 1 61 . 1 . 1 11 11 THR CA C 13 61.963 0.129 . 1 . . . . . 11 THR CA . 50910 1 62 . 1 . 1 11 11 THR CB C 13 69.798 0.019 . 1 . . . . . 11 THR CB . 50910 1 63 . 1 . 1 11 11 THR N N 15 107.74 0 . 1 . . . . . 11 THR N . 50910 1 64 . 1 . 1 12 12 LEU H H 1 7.263 0.011 . 1 . . . . . 12 LEU HN . 50910 1 65 . 1 . 1 12 12 LEU HA H 1 4.438 0 . 1 . . . . . 12 LEU HA . 50910 1 66 . 1 . 1 12 12 LEU C C 13 173.456 0 . 1 . . . . . 12 LEU C . 50910 1 67 . 1 . 1 12 12 LEU CA C 13 55.581 0.282 . 1 . . . . . 12 LEU CA . 50910 1 68 . 1 . 1 12 12 LEU CB C 13 43.637 0.118 . 1 . . . . . 12 LEU CB . 50910 1 69 . 1 . 1 12 12 LEU N N 15 124.654 0 . 1 . . . . . 12 LEU N . 50910 1 70 . 1 . 1 13 13 LYS H H 1 8.122 0.009 . 1 . . . . . 13 LYS HN . 50910 1 71 . 1 . 1 13 13 LYS HA H 1 4.997 0 . 1 . . . . . 13 LYS HA . 50910 1 72 . 1 . 1 13 13 LYS C C 13 176.35 0 . 1 . . . . . 13 LYS C . 50910 1 73 . 1 . 1 13 13 LYS CA C 13 54.211 0.101 . 1 . . . . . 13 LYS CA . 50910 1 74 . 1 . 1 13 13 LYS CB C 13 34.87 0.156 . 1 . . . . . 13 LYS CB . 50910 1 75 . 1 . 1 13 13 LYS N N 15 123.253 0 . 1 . . . . . 13 LYS N . 50910 1 76 . 1 . 1 14 14 GLY H H 1 8.377 0.012 . 1 . . . . . 14 GLY HN . 50910 1 77 . 1 . 1 14 14 GLY HA2 H 1 4.206 0 . 1 . . . . . 14 GLY HA2 . 50910 1 78 . 1 . 1 14 14 GLY HA3 H 1 4.206 0 . 1 . . . . . 14 GLY HA3 . 50910 1 79 . 1 . 1 14 14 GLY C C 13 171.384 0 . 1 . . . . . 14 GLY C . 50910 1 80 . 1 . 1 14 14 GLY CA C 13 45.253 0.091 . 1 . . . . . 14 GLY CA . 50910 1 81 . 1 . 1 14 14 GLY N N 15 109.47 0 . 1 . . . . . 14 GLY N . 50910 1 82 . 1 . 1 15 15 GLU H H 1 8.386 0.009 . 1 . . . . . 15 GLU HN . 50910 1 83 . 1 . 1 15 15 GLU HA H 1 5.584 0 . 1 . . . . . 15 GLU HA . 50910 1 84 . 1 . 1 15 15 GLU C C 13 175.23 0 . 1 . . . . . 15 GLU C . 50910 1 85 . 1 . 1 15 15 GLU CA C 13 54.923 0.101 . 1 . . . . . 15 GLU CA . 50910 1 86 . 1 . 1 15 15 GLU CB C 13 33.747 0.074 . 1 . . . . . 15 GLU CB . 50910 1 87 . 1 . 1 15 15 GLU N N 15 118.601 0 . 1 . . . . . 15 GLU N . 50910 1 88 . 1 . 1 16 16 THR H H 1 8.824 0.013 . 1 . . . . . 16 THR HN . 50910 1 89 . 1 . 1 16 16 THR HA H 1 4.738 0 . 1 . . . . . 16 THR HA . 50910 1 90 . 1 . 1 16 16 THR C C 13 172.363 0 . 1 . . . . . 16 THR C . 50910 1 91 . 1 . 1 16 16 THR CA C 13 60.567 0.008 . 1 . . . . . 16 THR CA . 50910 1 92 . 1 . 1 16 16 THR CB C 13 69.579 0.019 . 1 . . . . . 16 THR CB . 50910 1 93 . 1 . 1 16 16 THR N N 15 116.151 0 . 1 . . . . . 16 THR N . 50910 1 94 . 1 . 1 17 17 THR H H 1 8.162 0.012 . 1 . . . . . 17 THR HN . 50910 1 95 . 1 . 1 17 17 THR HA H 1 5.844 0 . 1 . . . . . 17 THR HA . 50910 1 96 . 1 . 1 17 17 THR C C 13 173.92 0 . 1 . . . . . 17 THR C . 50910 1 97 . 1 . 1 17 17 THR CA C 13 60.165 0.138 . 1 . . . . . 17 THR CA . 50910 1 98 . 1 . 1 17 17 THR CB C 13 73.196 0.018 . 1 . . . . . 17 THR CB . 50910 1 99 . 1 . 1 17 17 THR N N 15 111.754 0.018 . 1 . . . . . 17 THR N . 50910 1 100 . 1 . 1 18 18 THR H H 1 9.031 0.012 . 1 . . . . . 18 THR HN . 50910 1 101 . 1 . 1 18 18 THR HA H 1 4.615 0 . 1 . . . . . 18 THR HA . 50910 1 102 . 1 . 1 18 18 THR C C 13 170.643 0 . 1 . . . . . 18 THR C . 50910 1 103 . 1 . 1 18 18 THR CA C 13 61.827 0.101 . 1 . . . . . 18 THR CA . 50910 1 104 . 1 . 1 18 18 THR CB C 13 69.904 0.016 . 1 . . . . . 18 THR CB . 50910 1 105 . 1 . 1 18 18 THR N N 15 115.103 0.007 . 1 . . . . . 18 THR N . 50910 1 106 . 1 . 1 19 19 GLU H H 1 7.806 0.01 . 1 . . . . . 19 GLU HN . 50910 1 107 . 1 . 1 19 19 GLU HA H 1 5.311 0 . 1 . . . . . 19 GLU HA . 50910 1 108 . 1 . 1 19 19 GLU C C 13 175.694 0 . 1 . . . . . 19 GLU C . 50910 1 109 . 1 . 1 19 19 GLU CA C 13 54.513 0.073 . 1 . . . . . 19 GLU CA . 50910 1 110 . 1 . 1 19 19 GLU CB C 13 30.186 0.036 . 1 . . . . . 19 GLU CB . 50910 1 111 . 1 . 1 19 19 GLU N N 15 125.75 0.016 . 1 . . . . . 19 GLU N . 50910 1 112 . 1 . 1 20 20 ALA H H 1 9.224 0.01 . 1 . . . . . 20 ALA HN . 50910 1 113 . 1 . 1 20 20 ALA HA H 1 4.779 0 . 1 . . . . . 20 ALA HA . 50910 1 114 . 1 . 1 20 20 ALA C C 13 177.687 0 . 1 . . . . . 20 ALA C . 50910 1 115 . 1 . 1 20 20 ALA CA C 13 50.924 0.156 . 1 . . . . . 20 ALA CA . 50910 1 116 . 1 . 1 20 20 ALA CB C 13 23.173 0.036 . 1 . . . . . 20 ALA CB . 50910 1 117 . 1 . 1 20 20 ALA N N 15 125.566 0 . 1 . . . . . 20 ALA N . 50910 1 118 . 1 . 1 21 21 VAL H H 1 8.537 0.009 . 1 . . . . . 21 VAL HN . 50910 1 119 . 1 . 1 21 21 VAL HA H 1 4.929 0 . 1 . . . . . 21 VAL HA . 50910 1 120 . 1 . 1 21 21 VAL C C 13 175.189 0 . 1 . . . . . 21 VAL C . 50910 1 121 . 1 . 1 21 21 VAL CA C 13 63.963 0.102 . 1 . . . . . 21 VAL CA . 50910 1 122 . 1 . 1 21 21 VAL CB C 13 31.857 0.101 . 1 . . . . . 21 VAL CB . 50910 1 123 . 1 . 1 21 21 VAL N N 15 116.52 0 . 1 . . . . . 21 VAL N . 50910 1 124 . 1 . 1 22 22 ASP H H 1 7.244 0.015 . 1 . . . . . 22 ASP HN . 50910 1 125 . 1 . 1 22 22 ASP HA H 1 4.711 0 . 1 . . . . . 22 ASP HA . 50910 1 126 . 1 . 1 22 22 ASP C C 13 174.152 0 . 1 . . . . . 22 ASP C . 50910 1 127 . 1 . 1 22 22 ASP CA C 13 52.594 0.091 . 1 . . . . . 22 ASP CA . 50910 1 128 . 1 . 1 22 22 ASP CB C 13 42.651 0.046 . 1 . . . . . 22 ASP CB . 50910 1 129 . 1 . 1 22 22 ASP N N 15 114.853 0 . 1 . . . . . 22 ASP N . 50910 1 130 . 1 . 1 23 23 ALA H H 1 8.613 0.011 . 1 . . . . . 23 ALA HN . 50910 1 131 . 1 . 1 23 23 ALA HA H 1 3.059 0 . 1 . . . . . 23 ALA HA . 50910 1 132 . 1 . 1 23 23 ALA C C 13 178.875 0 . 1 . . . . . 23 ALA C . 50910 1 133 . 1 . 1 23 23 ALA CA C 13 54.814 0.156 . 1 . . . . . 23 ALA CA . 50910 1 134 . 1 . 1 23 23 ALA CB C 13 17.233 0.05 . 1 . . . . . 23 ALA CB . 50910 1 135 . 1 . 1 23 23 ALA N N 15 122.108 0.017 . 1 . . . . . 23 ALA N . 50910 1 136 . 1 . 1 24 24 ALA H H 1 8.062 0.008 . 1 . . . . . 24 ALA HN . 50910 1 137 . 1 . 1 24 24 ALA HA H 1 3.782 0 . 1 . . . . . 24 ALA HA . 50910 1 138 . 1 . 1 24 24 ALA C C 13 180.923 0 . 1 . . . . . 24 ALA C . 50910 1 139 . 1 . 1 24 24 ALA CA C 13 54.95 0.036 . 1 . . . . . 24 ALA CA . 50910 1 140 . 1 . 1 24 24 ALA CB C 13 17.475 0.036 . 1 . . . . . 24 ALA CB . 50910 1 141 . 1 . 1 24 24 ALA N N 15 120.266 0.013 . 1 . . . . . 24 ALA N . 50910 1 142 . 1 . 1 25 25 THR H H 1 8.265 0.011 . 1 . . . . . 25 THR HN . 50910 1 143 . 1 . 1 25 25 THR HA H 1 3.619 0 . 1 . . . . . 25 THR HA . 50910 1 144 . 1 . 1 25 25 THR C C 13 175.845 0 . 1 . . . . . 25 THR C . 50910 1 145 . 1 . 1 25 25 THR CA C 13 66.366 0 . 1 . . . . . 25 THR CA . 50910 1 146 . 1 . 1 25 25 THR CB C 13 66.852 1.399 . 1 . . . . . 25 THR CB . 50910 1 147 . 1 . 1 25 25 THR N N 15 116.52 0 . 1 . . . . . 25 THR N . 50910 1 148 . 1 . 1 26 26 ALA H H 1 7.502 0.011 . 1 . . . . . 26 ALA HN . 50910 1 149 . 1 . 1 26 26 ALA HA H 1 3.1 0 . 1 . . . . . 26 ALA HA . 50910 1 150 . 1 . 1 26 26 ALA C C 13 177.592 0 . 1 . . . . . 26 ALA C . 50910 1 151 . 1 . 1 26 26 ALA CA C 13 55.087 0.046 . 1 . . . . . 26 ALA CA . 50910 1 152 . 1 . 1 26 26 ALA CB C 13 17.118 0.009 . 1 . . . . . 26 ALA CB . 50910 1 153 . 1 . 1 26 26 ALA N N 15 124.666 0 . 1 . . . . . 26 ALA N . 50910 1 154 . 1 . 1 27 27 LEU H H 1 8.013 0.01 . 1 . . . . . 27 LEU HN . 50910 1 155 . 1 . 1 27 27 LEU HA H 1 3.168 0 . 1 . . . . . 27 LEU HA . 50910 1 156 . 1 . 1 27 27 LEU C C 13 179.257 0 . 1 . . . . . 27 LEU C . 50910 1 157 . 1 . 1 27 27 LEU CA C 13 57.721 0.05 . 1 . . . . . 27 LEU CA . 50910 1 158 . 1 . 1 27 27 LEU CB C 13 40.514 0.009 . 1 . . . . . 27 LEU CB . 50910 1 159 . 1 . 1 27 27 LEU N N 15 117.029 0.006 . 1 . . . . . 27 LEU N . 50910 1 160 . 1 . 1 28 28 LYS H H 1 7.1 0.014 . 1 . . . . . 28 LYS HN . 50910 1 161 . 1 . 1 28 28 LYS HA H 1 3.81 0 . 1 . . . . . 28 LYS HA . 50910 1 162 . 1 . 1 28 28 LYS C C 13 179.53 0 . 1 . . . . . 28 LYS C . 50910 1 163 . 1 . 1 28 28 LYS CA C 13 59.69 0.173 . 1 . . . . . 28 LYS CA . 50910 1 164 . 1 . 1 28 28 LYS CB C 13 31.638 0.008 . 1 . . . . . 28 LYS CB . 50910 1 165 . 1 . 1 28 28 LYS N N 15 120.157 0 . 1 . . . . . 28 LYS N . 50910 1 166 . 1 . 1 29 29 ASN H H 1 7.725 0.009 . 1 . . . . . 29 ASN HN . 50910 1 167 . 1 . 1 29 29 ASN HA H 1 4.315 0 . 1 . . . . . 29 ASN HA . 50910 1 168 . 1 . 1 29 29 ASN C C 13 179.175 0 . 1 . . . . . 29 ASN C . 50910 1 169 . 1 . 1 29 29 ASN CA C 13 55.909 0.118 . 1 . . . . . 29 ASN CA . 50910 1 170 . 1 . 1 29 29 ASN CB C 13 36.98 0.128 . 1 . . . . . 29 ASN CB . 50910 1 171 . 1 . 1 29 29 ASN N N 15 120.228 0 . 1 . . . . . 29 ASN N . 50910 1 172 . 1 . 1 30 30 PHE H H 1 8.968 0.012 . 1 . . . . . 30 PHE HN . 50910 1 173 . 1 . 1 30 30 PHE HA H 1 4.834 0 . 1 . . . . . 30 PHE HA . 50910 1 174 . 1 . 1 30 30 PHE C C 13 178.193 0 . 1 . . . . . 30 PHE C . 50910 1 175 . 1 . 1 30 30 PHE CA C 13 56.731 0.156 . 1 . . . . . 30 PHE CA . 50910 1 176 . 1 . 1 30 30 PHE CB C 13 38.102 0.008 . 1 . . . . . 30 PHE CB . 50910 1 177 . 1 . 1 30 30 PHE N N 15 120.499 0 . 1 . . . . . 30 PHE N . 50910 1 178 . 1 . 1 31 31 GLY H H 1 8.927 0.013 . 1 . . . . . 31 GLY HN . 50910 1 179 . 1 . 1 31 31 GLY HA2 H 1 3.837 0 . 1 . . . . . 31 GLY HA2 . 50910 1 180 . 1 . 1 31 31 GLY HA3 H 1 3.837 0 . 1 . . . . . 31 GLY HA3 . 50910 1 181 . 1 . 1 31 31 GLY C C 13 176.418 0 . 1 . . . . . 31 GLY C . 50910 1 182 . 1 . 1 31 31 GLY CA C 13 47.28 0.074 . 1 . . . . . 31 GLY CA . 50910 1 183 . 1 . 1 31 31 GLY N N 15 110.459 0 . 1 . . . . . 31 GLY N . 50910 1 184 . 1 . 1 32 32 ALA H H 1 7.345 0.013 . 1 . . . . . 32 ALA HN . 50910 1 185 . 1 . 1 32 32 ALA HA H 1 4.26 0 . 1 . . . . . 32 ALA HA . 50910 1 186 . 1 . 1 32 32 ALA C C 13 179.449 0 . 1 . . . . . 32 ALA C . 50910 1 187 . 1 . 1 32 32 ALA CA C 13 54.896 0.019 . 1 . . . . . 32 ALA CA . 50910 1 188 . 1 . 1 32 32 ALA CB C 13 17.694 0.019 . 1 . . . . . 32 ALA CB . 50910 1 189 . 1 . 1 32 32 ALA N N 15 124.117 0 . 1 . . . . . 32 ALA N . 50910 1 190 . 1 . 1 33 33 TYR H H 1 7.769 0.012 . 1 . . . . . 33 TYR HN . 50910 1 191 . 1 . 1 33 33 TYR HA H 1 4.219 0 . 1 . . . . . 33 TYR HA . 50910 1 192 . 1 . 1 33 33 TYR C C 13 176.937 0 . 1 . . . . . 33 TYR C . 50910 1 193 . 1 . 1 33 33 TYR CA C 13 61.689 0.091 . 1 . . . . . 33 TYR CA . 50910 1 194 . 1 . 1 33 33 TYR CB C 13 38.787 0.129 . 1 . . . . . 33 TYR CB . 50910 1 195 . 1 . 1 33 33 TYR N N 15 119.917 0 . 1 . . . . . 33 TYR N . 50910 1 196 . 1 . 1 34 34 ALA H H 1 8.918 0.012 . 1 . . . . . 34 ALA HN . 50910 1 197 . 1 . 1 34 34 ALA HA H 1 3.878 0 . 1 . . . . . 34 ALA HA . 50910 1 198 . 1 . 1 34 34 ALA C C 13 179.23 0 . 1 . . . . . 34 ALA C . 50910 1 199 . 1 . 1 34 34 ALA CA C 13 54.978 0.118 . 1 . . . . . 34 ALA CA . 50910 1 200 . 1 . 1 34 34 ALA CB C 13 17.721 0.101 . 1 . . . . . 34 ALA CB . 50910 1 201 . 1 . 1 34 34 ALA N N 15 119.907 0 . 1 . . . . . 34 ALA N . 50910 1 202 . 1 . 1 35 35 GLN H H 1 7.806 0.012 . 1 . . . . . 35 GLN HN . 50910 1 203 . 1 . 1 35 35 GLN HA H 1 4.11 0 . 1 . . . . . 35 GLN HA . 50910 1 204 . 1 . 1 35 35 GLN C C 13 178.821 0 . 1 . . . . . 35 GLN C . 50910 1 205 . 1 . 1 35 35 GLN CA C 13 58.648 0.008 . 1 . . . . . 35 GLN CA . 50910 1 206 . 1 . 1 35 35 GLN CB C 13 28.378 0.019 . 1 . . . . . 35 GLN CB . 50910 1 207 . 1 . 1 35 35 GLN N N 15 116.366 0 . 1 . . . . . 35 GLN N . 50910 1 208 . 1 . 1 36 36 ASP H H 1 7.95 0.012 . 1 . . . . . 36 ASP HN . 50910 1 209 . 1 . 1 36 36 ASP HA H 1 4.206 0 . 1 . . . . . 36 ASP HA . 50910 1 210 . 1 . 1 36 36 ASP C C 13 178.302 0 . 1 . . . . . 36 ASP C . 50910 1 211 . 1 . 1 36 36 ASP CA C 13 57.306 0.09 . 1 . . . . . 36 ASP CA . 50910 1 212 . 1 . 1 36 36 ASP CB C 13 40.843 0.009 . 1 . . . . . 36 ASP CB . 50910 1 213 . 1 . 1 36 36 ASP N N 15 120.738 0 . 1 . . . . . 36 ASP N . 50910 1 214 . 1 . 1 37 37 VAL H H 1 7.659 0.012 . 1 . . . . . 37 VAL HN . 50910 1 215 . 1 . 1 37 37 VAL HA H 1 4.206 0 . 1 . . . . . 37 VAL HA . 50910 1 216 . 1 . 1 37 37 VAL C C 13 176.391 0 . 1 . . . . . 37 VAL C . 50910 1 217 . 1 . 1 37 37 VAL CA C 13 62.237 0.129 . 1 . . . . . 37 VAL CA . 50910 1 218 . 1 . 1 37 37 VAL CB C 13 31.282 0.09 . 1 . . . . . 37 VAL CB . 50910 1 219 . 1 . 1 37 37 VAL N N 15 110.774 0 . 1 . . . . . 37 VAL N . 50910 1 220 . 1 . 1 38 38 GLY H H 1 7.705 0.014 . 1 . . . . . 38 GLY HN . 50910 1 221 . 1 . 1 38 38 GLY HA2 H 1 3.905 0 . 1 . . . . . 38 GLY HA2 . 50910 1 222 . 1 . 1 38 38 GLY HA3 H 1 3.905 0 . 1 . . . . . 38 GLY HA3 . 50910 1 223 . 1 . 1 38 38 GLY C C 13 174.479 0 . 1 . . . . . 38 GLY C . 50910 1 224 . 1 . 1 38 38 GLY CA C 13 46.513 0.074 . 1 . . . . . 38 GLY CA . 50910 1 225 . 1 . 1 38 38 GLY N N 15 109.781 0.033 . 1 . . . . . 38 GLY N . 50910 1 226 . 1 . 1 39 39 VAL H H 1 7.94 0.01 . 1 . . . . . 39 VAL HN . 50910 1 227 . 1 . 1 39 39 VAL HA H 1 4.206 0 . 1 . . . . . 39 VAL HA . 50910 1 228 . 1 . 1 39 39 VAL C C 13 173.524 0 . 1 . . . . . 39 VAL C . 50910 1 229 . 1 . 1 39 39 VAL CA C 13 62.073 0.019 . 1 . . . . . 39 VAL CA . 50910 1 230 . 1 . 1 39 39 VAL CB C 13 33.007 0.156 . 1 . . . . . 39 VAL CB . 50910 1 231 . 1 . 1 39 39 VAL N N 15 120.732 0.011 . 1 . . . . . 39 VAL N . 50910 1 232 . 1 . 1 40 40 ASP H H 1 8.232 0.011 . 1 . . . . . 40 ASP HN . 50910 1 233 . 1 . 1 40 40 ASP HA H 1 4.806 0 . 1 . . . . . 40 ASP HA . 50910 1 234 . 1 . 1 40 40 ASP C C 13 174.616 0 . 1 . . . . . 40 ASP C . 50910 1 235 . 1 . 1 40 40 ASP CA C 13 52.731 0.009 . 1 . . . . . 40 ASP CA . 50910 1 236 . 1 . 1 40 40 ASP CB C 13 43.254 0.008 . 1 . . . . . 40 ASP CB . 50910 1 237 . 1 . 1 40 40 ASP N N 15 125.973 0.002 . 1 . . . . . 40 ASP N . 50910 1 238 . 1 . 1 41 41 GLY H H 1 7.818 0.009 . 1 . . . . . 41 GLY HN . 50910 1 239 . 1 . 1 41 41 GLY HA2 H 1 3.909 0 . 1 . . . . . 41 GLY HA2 . 50910 1 240 . 1 . 1 41 41 GLY HA3 H 1 3.909 0 . 1 . . . . . 41 GLY HA3 . 50910 1 241 . 1 . 1 41 41 GLY C C 13 171.749 0 . 1 . . . . . 41 GLY C . 50910 1 242 . 1 . 1 41 41 GLY CA C 13 44.951 0.009 . 1 . . . . . 41 GLY CA . 50910 1 243 . 1 . 1 41 41 GLY N N 15 107.307 0 . 1 . . . . . 41 GLY N . 50910 1 244 . 1 . 1 42 42 ALA H H 1 8.26 0.012 . 1 . . . . . 42 ALA HN . 50910 1 245 . 1 . 1 42 42 ALA HA H 1 4.642 0 . 1 . . . . . 42 ALA HA . 50910 1 246 . 1 . 1 42 42 ALA C C 13 177.783 0 . 1 . . . . . 42 ALA C . 50910 1 247 . 1 . 1 42 42 ALA CA C 13 51.8 0.228 . 1 . . . . . 42 ALA CA . 50910 1 248 . 1 . 1 42 42 ALA CB C 13 19.666 0.019 . 1 . . . . . 42 ALA CB . 50910 1 249 . 1 . 1 42 42 ALA N N 15 123.465 0 . 1 . . . . . 42 ALA N . 50910 1 250 . 1 . 1 43 43 TRP H H 1 8.97 0.007 . 1 . . . . . 43 TRP HN . 50910 1 251 . 1 . 1 43 43 TRP HA H 1 5.448 0 . 1 . . . . . 43 TRP HA . 50910 1 252 . 1 . 1 43 43 TRP C C 13 177.455 0 . 1 . . . . . 43 TRP C . 50910 1 253 . 1 . 1 43 43 TRP CA C 13 57.306 0.035 . 1 . . . . . 43 TRP CA . 50910 1 254 . 1 . 1 43 43 TRP CB C 13 30.322 0.009 . 1 . . . . . 43 TRP CB . 50910 1 255 . 1 . 1 43 43 TRP N N 15 123.51 0 . 1 . . . . . 43 TRP N . 50910 1 256 . 1 . 1 44 44 THR H H 1 9.214 0.01 . 1 . . . . . 44 THR HN . 50910 1 257 . 1 . 1 44 44 THR HA H 1 4.847 0 . 1 . . . . . 44 THR HA . 50910 1 258 . 1 . 1 44 44 THR C C 13 172.677 0 . 1 . . . . . 44 THR C . 50910 1 259 . 1 . 1 44 44 THR CA C 13 60.841 0.063 . 1 . . . . . 44 THR CA . 50910 1 260 . 1 . 1 44 44 THR CB C 13 72.264 0.019 . 1 . . . . . 44 THR CB . 50910 1 261 . 1 . 1 44 44 THR N N 15 115.018 0 . 1 . . . . . 44 THR N . 50910 1 262 . 1 . 1 45 45 TYR H H 1 8.64 0.011 . 1 . . . . . 45 TYR HN . 50910 1 263 . 1 . 1 45 45 TYR HA H 1 4.97 0 . 1 . . . . . 45 TYR HA . 50910 1 264 . 1 . 1 45 45 TYR C C 13 173.278 0 . 1 . . . . . 45 TYR C . 50910 1 265 . 1 . 1 45 45 TYR CA C 13 56.841 0.118 . 1 . . . . . 45 TYR CA . 50910 1 266 . 1 . 1 45 45 TYR CB C 13 41.555 0.046 . 1 . . . . . 45 TYR CB . 50910 1 267 . 1 . 1 45 45 TYR N N 15 121.036 0 . 1 . . . . . 45 TYR N . 50910 1 268 . 1 . 1 46 46 ASP H H 1 7.723 0.013 . 1 . . . . . 46 ASP HN . 50910 1 269 . 1 . 1 46 46 ASP HA H 1 4.588 0 . 1 . . . . . 46 ASP HA . 50910 1 270 . 1 . 1 46 46 ASP C C 13 174.534 0 . 1 . . . . . 46 ASP C . 50910 1 271 . 1 . 1 46 46 ASP CA C 13 52.102 0.091 . 1 . . . . . 46 ASP CA . 50910 1 272 . 1 . 1 46 46 ASP CB C 13 42.788 0.146 . 1 . . . . . 46 ASP CB . 50910 1 273 . 1 . 1 46 46 ASP N N 15 128.703 0 . 1 . . . . . 46 ASP N . 50910 1 274 . 1 . 1 47 47 ASP H H 1 8.453 0.01 . 1 . . . . . 47 ASP HN . 50910 1 275 . 1 . 1 47 47 ASP HA H 1 4.028 0 . 1 . . . . . 47 ASP HA . 50910 1 276 . 1 . 1 47 47 ASP C C 13 178.029 0 . 1 . . . . . 47 ASP C . 50910 1 277 . 1 . 1 47 47 ASP CA C 13 56.43 0.128 . 1 . . . . . 47 ASP CA . 50910 1 278 . 1 . 1 47 47 ASP CB C 13 41.828 0.101 . 1 . . . . . 47 ASP CB . 50910 1 279 . 1 . 1 47 47 ASP N N 15 124.74 0 . 1 . . . . . 47 ASP N . 50910 1 280 . 1 . 1 48 48 ALA H H 1 8.268 0.01 . 1 . . . . . 48 ALA HN . 50910 1 281 . 1 . 1 48 48 ALA HA H 1 4.069 0 . 1 . . . . . 48 ALA HA . 50910 1 282 . 1 . 1 48 48 ALA C C 13 179.77 0 . 1 . . . . . 48 ALA C . 50910 1 283 . 1 . 1 48 48 ALA CA C 13 54.95 0.091 . 1 . . . . . 48 ALA CA . 50910 1 284 . 1 . 1 48 48 ALA CB C 13 18.187 0.091 . 1 . . . . . 48 ALA CB . 50910 1 285 . 1 . 1 48 48 ALA N N 15 119.949 0 . 1 . . . . . 48 ALA N . 50910 1 286 . 1 . 1 49 49 THR H H 1 6.982 0.013 . 1 . . . . . 49 THR HN . 50910 1 287 . 1 . 1 49 49 THR HA H 1 4.356 0 . 1 . . . . . 49 THR HA . 50910 1 288 . 1 . 1 49 49 THR C C 13 175.189 0 . 1 . . . . . 49 THR C . 50910 1 289 . 1 . 1 49 49 THR CA C 13 60.402 0.211 . 1 . . . . . 49 THR CA . 50910 1 290 . 1 . 1 49 49 THR CB C 13 70.401 0.019 . 1 . . . . . 49 THR CB . 50910 1 291 . 1 . 1 49 49 THR N N 15 103.285 0 . 1 . . . . . 49 THR N . 50910 1 292 . 1 . 1 50 50 LYS H H 1 7.843 0.011 . 1 . . . . . 50 LYS HN . 50910 1 293 . 1 . 1 50 50 LYS HA H 1 4.055 0 . 1 . . . . . 50 LYS HA . 50910 1 294 . 1 . 1 50 50 LYS C C 13 174.725 0 . 1 . . . . . 50 LYS C . 50910 1 295 . 1 . 1 50 50 LYS CA C 13 57.416 0.036 . 1 . . . . . 50 LYS CA . 50910 1 296 . 1 . 1 50 50 LYS CB C 13 29.885 0.101 . 1 . . . . . 50 LYS CB . 50910 1 297 . 1 . 1 50 50 LYS N N 15 123.483 0 . 1 . . . . . 50 LYS N . 50910 1 298 . 1 . 1 51 51 THR H H 1 7.361 0.013 . 1 . . . . . 51 THR HN . 50910 1 299 . 1 . 1 51 51 THR HA H 1 5.461 0 . 1 . . . . . 51 THR HA . 50910 1 300 . 1 . 1 51 51 THR C C 13 174.725 0 . 1 . . . . . 51 THR C . 50910 1 301 . 1 . 1 51 51 THR CA C 13 62.347 0.019 . 1 . . . . . 51 THR CA . 50910 1 302 . 1 . 1 51 51 THR CB C 13 72.1 0.019 . 1 . . . . . 51 THR CB . 50910 1 303 . 1 . 1 51 51 THR N N 15 111.135 0 . 1 . . . . . 51 THR N . 50910 1 304 . 1 . 1 52 52 PHE H H 1 10.284 0.016 . 1 . . . . . 52 PHE HN . 50910 1 305 . 1 . 1 52 52 PHE HA H 1 5.721 0 . 1 . . . . . 52 PHE HA . 50910 1 306 . 1 . 1 52 52 PHE C C 13 174.671 0 . 1 . . . . . 52 PHE C . 50910 1 307 . 1 . 1 52 52 PHE CA C 13 57.197 0.091 . 1 . . . . . 52 PHE CA . 50910 1 308 . 1 . 1 52 52 PHE CB C 13 42.815 0.118 . 1 . . . . . 52 PHE CB . 50910 1 309 . 1 . 1 52 52 PHE N N 15 130.515 0 . 1 . . . . . 52 PHE N . 50910 1 310 . 1 . 1 53 53 THR H H 1 9.045 0.014 . 1 . . . . . 53 THR HN . 50910 1 311 . 1 . 1 53 53 THR HA H 1 5.27 0 . 1 . . . . . 53 THR HA . 50910 1 312 . 1 . 1 53 53 THR C C 13 172.541 0 . 1 . . . . . 53 THR C . 50910 1 313 . 1 . 1 53 53 THR CA C 13 61.581 0.146 . 1 . . . . . 53 THR CA . 50910 1 314 . 1 . 1 53 53 THR CB C 13 71.196 0.265 . 1 . . . . . 53 THR CB . 50910 1 315 . 1 . 1 53 53 THR N N 15 116.7 0 . 1 . . . . . 53 THR N . 50910 1 316 . 1 . 1 54 54 VAL H H 1 8.21 0.01 . 1 . . . . . 54 VAL HN . 50910 1 317 . 1 . 1 54 54 VAL HA H 1 4.522 0 . 1 . . . . . 54 VAL HA . 50910 1 318 . 1 . 1 54 54 VAL C C 13 173.551 0 . 1 . . . . . 54 VAL C . 50910 1 319 . 1 . 1 54 54 VAL CA C 13 58.594 0.063 . 1 . . . . . 54 VAL CA . 50910 1 320 . 1 . 1 54 54 VAL CB C 13 32.733 0.102 . 1 . . . . . 54 VAL CB . 50910 1 321 . 1 . 1 54 54 VAL N N 15 122.962 0.01 . 1 . . . . . 54 VAL N . 50910 1 322 . 1 . 1 55 55 GLY H H 1 8.043 0.015 . 1 . . . . . 55 GLY HN . 50910 1 323 . 1 . 1 55 55 GLY HA2 H 1 3.987 0 . 1 . . . . . 55 GLY HA2 . 50910 1 324 . 1 . 1 55 55 GLY HA3 H 1 3.987 0 . 1 . . . . . 55 GLY HA3 . 50910 1 325 . 1 . 1 55 55 GLY C C 13 172.65 0 . 1 . . . . . 55 GLY C . 50910 1 326 . 1 . 1 55 55 GLY CA C 13 44.574 0.112 . 1 . . . . . 55 GLY CA . 50910 1 327 . 1 . 1 55 55 GLY N N 15 113.295 0 . 1 . . . . . 55 GLY N . 50910 1 328 . 1 . 1 56 56 GLU H H 1 7.83 0.012 . 1 . . . . . 56 GLU HN . 50910 1 329 . 1 . 1 56 56 GLU HA H 1 4.206 0 . 1 . . . . . 56 GLU HA . 50910 1 330 . 1 . 1 56 56 GLU CA C 13 58.367 0 . 1 . . . . . 56 GLU CA . 50910 1 331 . 1 . 1 56 56 GLU CB C 13 31.848 0 . 1 . . . . . 56 GLU CB . 50910 1 332 . 1 . 1 56 56 GLU N N 15 126.749 0 . 1 . . . . . 56 GLU N . 50910 1 stop_ save_