data_50907 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50907 _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 . . . . 50907 2 Yingwei Chen . . . . 50907 3 Biao Ruan . . . . 50907 4 Eun Choi . J. . . 50907 5 Yihong Chen . . . . 50907 6 Dana Motabar . . . . 50907 7 Tsega Solomon . . . . 50907 8 Richard Simmerman . . . . 50907 9 Thomas Kauffman . . . . 50907 10 D.Travis Gallagher . . . . 50907 11 Philip Bryan . N. . . 50907 12 John Orban . . . . 50907 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50907 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 160 50907 '15N chemical shifts' 54 50907 '1H chemical shifts' 54 50907 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' 50907 1 . . 2023-01-03 2021-04-22 original author 'original release' 50907 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50909 'protein B4' 50907 BMRB 50910 'protein B1' 50907 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50907 _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 . . . . 50907 1 2 Yingwei Chen . . . . 50907 1 3 Biao Ruan . . . . 50907 1 4 Eun Choi . J. . . 50907 1 5 Yihong Chen . . . . 50907 1 6 Dana Motabar . . . . 50907 1 7 Tsega Solomon . . . . 50907 1 8 Richard Simmerman . . . . 50907 1 9 Thomas Kauffman . . . . 50907 1 10 D.Travis Gallagher . . . . 50907 1 11 Philip Bryan . N. . . 50907 1 12 John Orban . . . . 50907 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50907 _Assembly.ID 1 _Assembly.Name A1 _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 A1 1 $entity_1 . . yes native no no . . . 50907 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50907 _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 ; NPNLDQKQLAQAKELAIKAL KQYGIGVEKIKLIGNAKTVE AVEKLKQGILLVYQIE ; _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 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ASN . 50907 1 2 . PRO . 50907 1 3 . ASN . 50907 1 4 . LEU . 50907 1 5 . ASP . 50907 1 6 . GLN . 50907 1 7 . LYS . 50907 1 8 . GLN . 50907 1 9 . LEU . 50907 1 10 . ALA . 50907 1 11 . GLN . 50907 1 12 . ALA . 50907 1 13 . LYS . 50907 1 14 . GLU . 50907 1 15 . LEU . 50907 1 16 . ALA . 50907 1 17 . ILE . 50907 1 18 . LYS . 50907 1 19 . ALA . 50907 1 20 . LEU . 50907 1 21 . LYS . 50907 1 22 . GLN . 50907 1 23 . TYR . 50907 1 24 . GLY . 50907 1 25 . ILE . 50907 1 26 . GLY . 50907 1 27 . VAL . 50907 1 28 . GLU . 50907 1 29 . LYS . 50907 1 30 . ILE . 50907 1 31 . LYS . 50907 1 32 . LEU . 50907 1 33 . ILE . 50907 1 34 . GLY . 50907 1 35 . ASN . 50907 1 36 . ALA . 50907 1 37 . LYS . 50907 1 38 . THR . 50907 1 39 . VAL . 50907 1 40 . GLU . 50907 1 41 . ALA . 50907 1 42 . VAL . 50907 1 43 . GLU . 50907 1 44 . LYS . 50907 1 45 . LEU . 50907 1 46 . LYS . 50907 1 47 . GLN . 50907 1 48 . GLY . 50907 1 49 . ILE . 50907 1 50 . LEU . 50907 1 51 . LEU . 50907 1 52 . VAL . 50907 1 53 . TYR . 50907 1 54 . GLN . 50907 1 55 . ILE . 50907 1 56 . GLU . 50907 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 . ASN 1 1 50907 1 . PRO 2 2 50907 1 . ASN 3 3 50907 1 . LEU 4 4 50907 1 . ASP 5 5 50907 1 . GLN 6 6 50907 1 . LYS 7 7 50907 1 . GLN 8 8 50907 1 . LEU 9 9 50907 1 . ALA 10 10 50907 1 . GLN 11 11 50907 1 . ALA 12 12 50907 1 . LYS 13 13 50907 1 . GLU 14 14 50907 1 . LEU 15 15 50907 1 . ALA 16 16 50907 1 . ILE 17 17 50907 1 . LYS 18 18 50907 1 . ALA 19 19 50907 1 . LEU 20 20 50907 1 . LYS 21 21 50907 1 . GLN 22 22 50907 1 . TYR 23 23 50907 1 . GLY 24 24 50907 1 . ILE 25 25 50907 1 . GLY 26 26 50907 1 . VAL 27 27 50907 1 . GLU 28 28 50907 1 . LYS 29 29 50907 1 . ILE 30 30 50907 1 . LYS 31 31 50907 1 . LEU 32 32 50907 1 . ILE 33 33 50907 1 . GLY 34 34 50907 1 . ASN 35 35 50907 1 . ALA 36 36 50907 1 . LYS 37 37 50907 1 . THR 38 38 50907 1 . VAL 39 39 50907 1 . GLU 40 40 50907 1 . ALA 41 41 50907 1 . VAL 42 42 50907 1 . GLU 43 43 50907 1 . LYS 44 44 50907 1 . LEU 45 45 50907 1 . LYS 46 46 50907 1 . GLN 47 47 50907 1 . GLY 48 48 50907 1 . ILE 49 49 50907 1 . LEU 50 50 50907 1 . LEU 51 51 50907 1 . VAL 52 52 50907 1 . TYR 53 53 50907 1 . GLN 54 54 50907 1 . ILE 55 55 50907 1 . GLU 56 56 50907 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 50907 _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 . . . . . . . . . . . . . 50907 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 50907 _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 . . . 50907 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50907 _Sample.ID 1 _Sample.Name A1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 A1 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 50907 1 2 D2O 'natural abundance' . . . . . . 5 . . '% v/v' . . . . 50907 1 3 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 50907 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 50907 _Sample_condition_list.ID 1 _Sample_condition_list.Name A1 _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 50907 1 pH 7.0 . pH 50907 1 pressure 1 . atm 50907 1 temperature 278 . K 50907 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50907 _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 'data collection' . 50907 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 50907 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Bruker _NMR_spectrometer.Details 'with cryoprobe' _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 50907 _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 . . . . . . . . . . . . . . . . . 50907 1 2 3DHNCACB no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50907 1 3 3DCBCACONH no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50907 1 4 3DHNCO no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50907 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 50907 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name A1 _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 . . . . . 50907 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50907 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50907 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 50907 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name A1 _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' . . . 50907 1 2 3DHNCACB . . . 50907 1 3 3DCBCACONH . . . 50907 1 4 3DHNCO . . . 50907 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 . . 50907 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 2 2 PRO C C 13 176.845 0 . 1 . . . . . 2 PRO C . 50907 1 2 . 1 . 1 2 2 PRO CA C 13 64.103 0 . 1 . . . . . 2 PRO CA . 50907 1 3 . 1 . 1 2 2 PRO CB C 13 31.994 0 . 1 . . . . . 2 PRO CB . 50907 1 4 . 1 . 1 3 3 ASN H H 1 8.51 0.005 . 1 . . . . . 3 ASN HN . 50907 1 5 . 1 . 1 3 3 ASN C C 13 175.229 0 . 1 . . . . . 3 ASN C . 50907 1 6 . 1 . 1 3 3 ASN CA C 13 53.695 0.255 . 1 . . . . . 3 ASN CA . 50907 1 7 . 1 . 1 3 3 ASN CB C 13 38.508 0.044 . 1 . . . . . 3 ASN CB . 50907 1 8 . 1 . 1 3 3 ASN N N 15 118.351 0.007 . 1 . . . . . 3 ASN N . 50907 1 9 . 1 . 1 4 4 LEU H H 1 8.669 0.003 . 1 . . . . . 4 LEU HN . 50907 1 10 . 1 . 1 4 4 LEU C C 13 177.776 0 . 1 . . . . . 4 LEU C . 50907 1 11 . 1 . 1 4 4 LEU CA C 13 56.372 0.263 . 1 . . . . . 4 LEU CA . 50907 1 12 . 1 . 1 4 4 LEU CB C 13 41.896 0.113 . 1 . . . . . 4 LEU CB . 50907 1 13 . 1 . 1 4 4 LEU N N 15 123.965 0.046 . 1 . . . . . 4 LEU N . 50907 1 14 . 1 . 1 5 5 ASP H H 1 8.339 0.003 . 1 . . . . . 5 ASP HN . 50907 1 15 . 1 . 1 5 5 ASP C C 13 178.145 0 . 1 . . . . . 5 ASP C . 50907 1 16 . 1 . 1 5 5 ASP CA C 13 56.01 0.207 . 1 . . . . . 5 ASP CA . 50907 1 17 . 1 . 1 5 5 ASP CB C 13 40.743 0.007 . 1 . . . . . 5 ASP CB . 50907 1 18 . 1 . 1 5 5 ASP N N 15 121.205 0.039 . 1 . . . . . 5 ASP N . 50907 1 19 . 1 . 1 6 6 GLN H H 1 8.543 0.003 . 1 . . . . . 6 GLN HN . 50907 1 20 . 1 . 1 6 6 GLN C C 13 178.635 0 . 1 . . . . . 6 GLN C . 50907 1 21 . 1 . 1 6 6 GLN CA C 13 58.415 0.025 . 1 . . . . . 6 GLN CA . 50907 1 22 . 1 . 1 6 6 GLN CB C 13 28.315 0.029 . 1 . . . . . 6 GLN CB . 50907 1 23 . 1 . 1 6 6 GLN N N 15 121.742 0.042 . 1 . . . . . 6 GLN N . 50907 1 24 . 1 . 1 7 7 LYS H H 1 8.282 0.002 . 1 . . . . . 7 LYS HN . 50907 1 25 . 1 . 1 7 7 LYS C C 13 179.03 0 . 1 . . . . . 7 LYS C . 50907 1 26 . 1 . 1 7 7 LYS CA C 13 59.389 0.159 . 1 . . . . . 7 LYS CA . 50907 1 27 . 1 . 1 7 7 LYS CB C 13 32.069 0.069 . 1 . . . . . 7 LYS CB . 50907 1 28 . 1 . 1 7 7 LYS N N 15 122.37 0.046 . 1 . . . . . 7 LYS N . 50907 1 29 . 1 . 1 8 8 GLN H H 1 8.472 0.006 . 1 . . . . . 8 GLN HN . 50907 1 30 . 1 . 1 8 8 GLN C C 13 178.841 0 . 1 . . . . . 8 GLN C . 50907 1 31 . 1 . 1 8 8 GLN CA C 13 58.939 0.01 . 1 . . . . . 8 GLN CA . 50907 1 32 . 1 . 1 8 8 GLN CB C 13 28.354 0.104 . 1 . . . . . 8 GLN CB . 50907 1 33 . 1 . 1 8 8 GLN N N 15 119.198 0.057 . 1 . . . . . 8 GLN N . 50907 1 34 . 1 . 1 9 9 LEU H H 1 8.163 0.019 . 1 . . . . . 9 LEU HN . 50907 1 35 . 1 . 1 9 9 LEU C C 13 177.486 0 . 1 . . . . . 9 LEU C . 50907 1 36 . 1 . 1 9 9 LEU CA C 13 58.7 0.154 . 1 . . . . . 9 LEU CA . 50907 1 37 . 1 . 1 9 9 LEU CB C 13 41.854 0.29 . 1 . . . . . 9 LEU CB . 50907 1 38 . 1 . 1 9 9 LEU N N 15 122.53 0.076 . 1 . . . . . 9 LEU N . 50907 1 39 . 1 . 1 10 10 ALA H H 1 8.036 0.008 . 1 . . . . . 10 ALA HN . 50907 1 40 . 1 . 1 10 10 ALA C C 13 181.235 0 . 1 . . . . . 10 ALA C . 50907 1 41 . 1 . 1 10 10 ALA CA C 13 55.418 0.058 . 1 . . . . . 10 ALA CA . 50907 1 42 . 1 . 1 10 10 ALA CB C 13 17.73 0.006 . 1 . . . . . 10 ALA CB . 50907 1 43 . 1 . 1 10 10 ALA N N 15 120.864 0.099 . 1 . . . . . 10 ALA N . 50907 1 44 . 1 . 1 11 11 GLN H H 1 8.23 0.003 . 1 . . . . . 11 GLN HN . 50907 1 45 . 1 . 1 11 11 GLN C C 13 177.778 0 . 1 . . . . . 11 GLN C . 50907 1 46 . 1 . 1 11 11 GLN CA C 13 58.804 0.044 . 1 . . . . . 11 GLN CA . 50907 1 47 . 1 . 1 11 11 GLN CB C 13 28.412 0.118 . 1 . . . . . 11 GLN CB . 50907 1 48 . 1 . 1 11 11 GLN N N 15 118.309 0.033 . 1 . . . . . 11 GLN N . 50907 1 49 . 1 . 1 12 12 ALA H H 1 8.175 0.005 . 1 . . . . . 12 ALA HN . 50907 1 50 . 1 . 1 12 12 ALA C C 13 180.8 0 . 1 . . . . . 12 ALA C . 50907 1 51 . 1 . 1 12 12 ALA CA C 13 54.993 0.16 . 1 . . . . . 12 ALA CA . 50907 1 52 . 1 . 1 12 12 ALA CB C 13 18.542 0.306 . 1 . . . . . 12 ALA CB . 50907 1 53 . 1 . 1 12 12 ALA N N 15 122.094 0.073 . 1 . . . . . 12 ALA N . 50907 1 54 . 1 . 1 13 13 LYS H H 1 7.79 0.018 . 1 . . . . . 13 LYS HN . 50907 1 55 . 1 . 1 13 13 LYS C C 13 176.9 0 . 1 . . . . . 13 LYS C . 50907 1 56 . 1 . 1 13 13 LYS CA C 13 67.73 0 . 1 . . . . . 13 LYS CA . 50907 1 57 . 1 . 1 13 13 LYS CB C 13 31.58 0 . 1 . . . . . 13 LYS CB . 50907 1 58 . 1 . 1 13 13 LYS N N 15 119.3 0.035 . 1 . . . . . 13 LYS N . 50907 1 59 . 1 . 1 14 14 GLU H H 1 7.84 0.017 . 1 . . . . . 14 GLU HN . 50907 1 60 . 1 . 1 14 14 GLU C C 13 180 0 . 1 . . . . . 14 GLU C . 50907 1 61 . 1 . 1 14 14 GLU CA C 13 59.37 0.357 . 1 . . . . . 14 GLU CA . 50907 1 62 . 1 . 1 14 14 GLU CB C 13 28.86 0.413 . 1 . . . . . 14 GLU CB . 50907 1 63 . 1 . 1 14 14 GLU N N 15 118.9 0.045 . 1 . . . . . 14 GLU N . 50907 1 64 . 1 . 1 15 15 LEU H H 1 8.362 0.005 . 1 . . . . . 15 LEU HN . 50907 1 65 . 1 . 1 15 15 LEU C C 13 179.843 0 . 1 . . . . . 15 LEU C . 50907 1 66 . 1 . 1 15 15 LEU CA C 13 58.15 0.314 . 1 . . . . . 15 LEU CA . 50907 1 67 . 1 . 1 15 15 LEU CB C 13 41.748 0.194 . 1 . . . . . 15 LEU CB . 50907 1 68 . 1 . 1 15 15 LEU N N 15 119.037 0.028 . 1 . . . . . 15 LEU N . 50907 1 69 . 1 . 1 16 16 ALA H H 1 8.056 0.003 . 1 . . . . . 16 ALA HN . 50907 1 70 . 1 . 1 16 16 ALA C C 13 178.972 0 . 1 . . . . . 16 ALA C . 50907 1 71 . 1 . 1 16 16 ALA CA C 13 55.465 0.029 . 1 . . . . . 16 ALA CA . 50907 1 72 . 1 . 1 16 16 ALA CB C 13 18.193 0.036 . 1 . . . . . 16 ALA CB . 50907 1 73 . 1 . 1 16 16 ALA N N 15 123.007 0.006 . 1 . . . . . 16 ALA N . 50907 1 74 . 1 . 1 17 17 ILE H H 1 8.468 0.008 . 1 . . . . . 17 ILE HN . 50907 1 75 . 1 . 1 17 17 ILE C C 13 175.556 0 . 1 . . . . . 17 ILE C . 50907 1 76 . 1 . 1 17 17 ILE CA C 13 66.21 0.061 . 1 . . . . . 17 ILE CA . 50907 1 77 . 1 . 1 17 17 ILE CB C 13 38.408 0.207 . 1 . . . . . 17 ILE CB . 50907 1 78 . 1 . 1 17 17 ILE N N 15 118.208 0.018 . 1 . . . . . 17 ILE N . 50907 1 79 . 1 . 1 18 18 LYS H H 1 7.926 0.006 . 1 . . . . . 18 LYS HN . 50907 1 80 . 1 . 1 18 18 LYS C C 13 179.336 0 . 1 . . . . . 18 LYS C . 50907 1 81 . 1 . 1 18 18 LYS CA C 13 60.109 0.181 . 1 . . . . . 18 LYS CA . 50907 1 82 . 1 . 1 18 18 LYS CB C 13 32.531 0.053 . 1 . . . . . 18 LYS CB . 50907 1 83 . 1 . 1 18 18 LYS N N 15 119.369 0.092 . 1 . . . . . 18 LYS N . 50907 1 84 . 1 . 1 19 19 ALA H H 1 7.906 0.007 . 1 . . . . . 19 ALA HN . 50907 1 85 . 1 . 1 19 19 ALA C C 13 179.65 0 . 1 . . . . . 19 ALA C . 50907 1 86 . 1 . 1 19 19 ALA CA C 13 54.836 0.004 . 1 . . . . . 19 ALA CA . 50907 1 87 . 1 . 1 19 19 ALA CB C 13 17.93 0.126 . 1 . . . . . 19 ALA CB . 50907 1 88 . 1 . 1 19 19 ALA N N 15 121.305 0.051 . 1 . . . . . 19 ALA N . 50907 1 89 . 1 . 1 20 20 LEU H H 1 8.013 0.009 . 1 . . . . . 20 LEU HN . 50907 1 90 . 1 . 1 20 20 LEU C C 13 179.24 0 . 1 . . . . . 20 LEU C . 50907 1 91 . 1 . 1 20 20 LEU CA C 13 56.612 0.01 . 1 . . . . . 20 LEU CA . 50907 1 92 . 1 . 1 20 20 LEU CB C 13 41.801 0.062 . 1 . . . . . 20 LEU CB . 50907 1 93 . 1 . 1 20 20 LEU N N 15 116.323 0.037 . 1 . . . . . 20 LEU N . 50907 1 94 . 1 . 1 21 21 LYS H H 1 8.192 0.012 . 1 . . . . . 21 LYS HN . 50907 1 95 . 1 . 1 21 21 LYS C C 13 179.89 0 . 1 . . . . . 21 LYS C . 50907 1 96 . 1 . 1 21 21 LYS CA C 13 59.909 0.115 . 1 . . . . . 21 LYS CA . 50907 1 97 . 1 . 1 21 21 LYS CB C 13 32.298 0.01 . 1 . . . . . 21 LYS CB . 50907 1 98 . 1 . 1 21 21 LYS N N 15 121.384 0.043 . 1 . . . . . 21 LYS N . 50907 1 99 . 1 . 1 22 22 GLN H H 1 8.131 0.011 . 1 . . . . . 22 GLN HN . 50907 1 100 . 1 . 1 22 22 GLN C C 13 176.512 0 . 1 . . . . . 22 GLN C . 50907 1 101 . 1 . 1 22 22 GLN CA C 13 57.893 0.07 . 1 . . . . . 22 GLN CA . 50907 1 102 . 1 . 1 22 22 GLN CB C 13 27.982 0.033 . 1 . . . . . 22 GLN CB . 50907 1 103 . 1 . 1 22 22 GLN N N 15 117.97 0.018 . 1 . . . . . 22 GLN N . 50907 1 104 . 1 . 1 23 23 TYR H H 1 7.455 0.006 . 1 . . . . . 23 TYR HN . 50907 1 105 . 1 . 1 23 23 TYR C C 13 175.976 0 . 1 . . . . . 23 TYR C . 50907 1 106 . 1 . 1 23 23 TYR CA C 13 58.386 0.093 . 1 . . . . . 23 TYR CA . 50907 1 107 . 1 . 1 23 23 TYR CB C 13 38.358 0.083 . 1 . . . . . 23 TYR CB . 50907 1 108 . 1 . 1 23 23 TYR N N 15 116.969 0.037 . 1 . . . . . 23 TYR N . 50907 1 109 . 1 . 1 24 24 GLY H H 1 7.789 0.004 . 1 . . . . . 24 GLY HN . 50907 1 110 . 1 . 1 24 24 GLY C C 13 175.04 0 . 1 . . . . . 24 GLY C . 50907 1 111 . 1 . 1 24 24 GLY CA C 13 46.913 0.064 . 1 . . . . . 24 GLY CA . 50907 1 112 . 1 . 1 24 24 GLY N N 15 107.807 0.056 . 1 . . . . . 24 GLY N . 50907 1 113 . 1 . 1 25 25 ILE H H 1 7.522 0.012 . 1 . . . . . 25 ILE HN . 50907 1 114 . 1 . 1 25 25 ILE C C 13 175.895 0 . 1 . . . . . 25 ILE C . 50907 1 115 . 1 . 1 25 25 ILE CA C 13 61.257 0.054 . 1 . . . . . 25 ILE CA . 50907 1 116 . 1 . 1 25 25 ILE CB C 13 37.276 0.081 . 1 . . . . . 25 ILE CB . 50907 1 117 . 1 . 1 25 25 ILE N N 15 117.67 0.108 . 1 . . . . . 25 ILE N . 50907 1 118 . 1 . 1 26 26 GLY H H 1 8.462 0.004 . 1 . . . . . 26 GLY HN . 50907 1 119 . 1 . 1 26 26 GLY C C 13 175.105 0 . 1 . . . . . 26 GLY C . 50907 1 120 . 1 . 1 26 26 GLY CA C 13 45.227 0.055 . 1 . . . . . 26 GLY CA . 50907 1 121 . 1 . 1 26 26 GLY N N 15 111.114 0.027 . 1 . . . . . 26 GLY N . 50907 1 122 . 1 . 1 27 27 VAL H H 1 8.375 0.001 . 1 . . . . . 27 VAL HN . 50907 1 123 . 1 . 1 27 27 VAL C C 13 177.526 0 . 1 . . . . . 27 VAL C . 50907 1 124 . 1 . 1 27 27 VAL CA C 13 65.78 0.006 . 1 . . . . . 27 VAL CA . 50907 1 125 . 1 . 1 27 27 VAL CB C 13 31.872 0.016 . 1 . . . . . 27 VAL CB . 50907 1 126 . 1 . 1 27 27 VAL N N 15 117.956 0.031 . 1 . . . . . 27 VAL N . 50907 1 127 . 1 . 1 28 28 GLU H H 1 9.149 0.002 . 1 . . . . . 28 GLU HN . 50907 1 128 . 1 . 1 28 28 GLU C C 13 179.345 0 . 1 . . . . . 28 GLU C . 50907 1 129 . 1 . 1 28 28 GLU CA C 13 59.493 0.099 . 1 . . . . . 28 GLU CA . 50907 1 130 . 1 . 1 28 28 GLU CB C 13 28.133 0.026 . 1 . . . . . 28 GLU CB . 50907 1 131 . 1 . 1 28 28 GLU N N 15 120.455 0.014 . 1 . . . . . 28 GLU N . 50907 1 132 . 1 . 1 29 29 LYS H H 1 7.679 0.003 . 1 . . . . . 29 LYS HN . 50907 1 133 . 1 . 1 29 29 LYS C C 13 178.097 0 . 1 . . . . . 29 LYS C . 50907 1 134 . 1 . 1 29 29 LYS CA C 13 58.011 0.093 . 1 . . . . . 29 LYS CA . 50907 1 135 . 1 . 1 29 29 LYS CB C 13 32.252 0.13 . 1 . . . . . 29 LYS CB . 50907 1 136 . 1 . 1 29 29 LYS N N 15 118.086 0.053 . 1 . . . . . 29 LYS N . 50907 1 137 . 1 . 1 30 30 ILE H H 1 7.589 0.004 . 1 . . . . . 30 ILE HN . 50907 1 138 . 1 . 1 30 30 ILE C C 13 179.159 0 . 1 . . . . . 30 ILE C . 50907 1 139 . 1 . 1 30 30 ILE CA C 13 65.716 0.018 . 1 . . . . . 30 ILE CA . 50907 1 140 . 1 . 1 30 30 ILE CB C 13 37.63 0.108 . 1 . . . . . 30 ILE CB . 50907 1 141 . 1 . 1 30 30 ILE N N 15 119.845 0.095 . 1 . . . . . 30 ILE N . 50907 1 142 . 1 . 1 31 31 LYS H H 1 8.168 0.004 . 1 . . . . . 31 LYS HN . 50907 1 143 . 1 . 1 31 31 LYS C C 13 178.589 0 . 1 . . . . . 31 LYS C . 50907 1 144 . 1 . 1 31 31 LYS CA C 13 59.079 0.225 . 1 . . . . . 31 LYS CA . 50907 1 145 . 1 . 1 31 31 LYS CB C 13 32.155 0.038 . 1 . . . . . 31 LYS CB . 50907 1 146 . 1 . 1 31 31 LYS N N 15 120.071 0.028 . 1 . . . . . 31 LYS N . 50907 1 147 . 1 . 1 32 32 LEU H H 1 7.421 0.007 . 1 . . . . . 32 LEU HN . 50907 1 148 . 1 . 1 32 32 LEU C C 13 180.184 0 . 1 . . . . . 32 LEU C . 50907 1 149 . 1 . 1 32 32 LEU CA C 13 58.181 0.017 . 1 . . . . . 32 LEU CA . 50907 1 150 . 1 . 1 32 32 LEU CB C 13 41.819 0.138 . 1 . . . . . 32 LEU CB . 50907 1 151 . 1 . 1 32 32 LEU N N 15 118.404 0.023 . 1 . . . . . 32 LEU N . 50907 1 152 . 1 . 1 33 33 ILE H H 1 7.574 0.004 . 1 . . . . . 33 ILE HN . 50907 1 153 . 1 . 1 33 33 ILE C C 13 177.924 0 . 1 . . . . . 33 ILE C . 50907 1 154 . 1 . 1 33 33 ILE CA C 13 64.204 0.08 . 1 . . . . . 33 ILE CA . 50907 1 155 . 1 . 1 33 33 ILE CB C 13 36.574 0.034 . 1 . . . . . 33 ILE CB . 50907 1 156 . 1 . 1 33 33 ILE N N 15 118.327 0.031 . 1 . . . . . 33 ILE N . 50907 1 157 . 1 . 1 34 34 GLY H H 1 7.931 0.004 . 1 . . . . . 34 GLY HN . 50907 1 158 . 1 . 1 34 34 GLY C C 13 175.382 0 . 1 . . . . . 34 GLY C . 50907 1 159 . 1 . 1 34 34 GLY CA C 13 47.166 0 . 1 . . . . . 34 GLY CA . 50907 1 160 . 1 . 1 34 34 GLY N N 15 104.028 0.027 . 1 . . . . . 34 GLY N . 50907 1 161 . 1 . 1 35 35 ASN H H 1 7.55 0.006 . 1 . . . . . 35 ASN HN . 50907 1 162 . 1 . 1 35 35 ASN C C 13 175.486 0 . 1 . . . . . 35 ASN C . 50907 1 163 . 1 . 1 35 35 ASN CA C 13 52.767 0.019 . 1 . . . . . 35 ASN CA . 50907 1 164 . 1 . 1 35 35 ASN CB C 13 39.319 0.029 . 1 . . . . . 35 ASN CB . 50907 1 165 . 1 . 1 35 35 ASN N N 15 116.759 0.086 . 1 . . . . . 35 ASN N . 50907 1 166 . 1 . 1 36 36 ALA H H 1 7.41 0.002 . 1 . . . . . 36 ALA HN . 50907 1 167 . 1 . 1 36 36 ALA C C 13 178.717 0 . 1 . . . . . 36 ALA C . 50907 1 168 . 1 . 1 36 36 ALA CA C 13 53.13 0.026 . 1 . . . . . 36 ALA CA . 50907 1 169 . 1 . 1 36 36 ALA CB C 13 19.651 0 . 1 . . . . . 36 ALA CB . 50907 1 170 . 1 . 1 36 36 ALA N N 15 124.852 0.02 . 1 . . . . . 36 ALA N . 50907 1 171 . 1 . 1 37 37 LYS H H 1 8.919 0.003 . 1 . . . . . 37 LYS HN . 50907 1 172 . 1 . 1 37 37 LYS C C 13 176.772 0 . 1 . . . . . 37 LYS C . 50907 1 173 . 1 . 1 37 37 LYS CA C 13 57.032 0.025 . 1 . . . . . 37 LYS CA . 50907 1 174 . 1 . 1 37 37 LYS CB C 13 34.469 0.051 . 1 . . . . . 37 LYS CB . 50907 1 175 . 1 . 1 37 37 LYS N N 15 116.324 0.056 . 1 . . . . . 37 LYS N . 50907 1 176 . 1 . 1 38 38 THR H H 1 7.13 0.001 . 1 . . . . . 38 THR HN . 50907 1 177 . 1 . 1 38 38 THR C C 13 174.654 0 . 1 . . . . . 38 THR C . 50907 1 178 . 1 . 1 38 38 THR CA C 13 58.594 0.145 . 1 . . . . . 38 THR CA . 50907 1 179 . 1 . 1 38 38 THR CB C 13 73.236 0.043 . 1 . . . . . 38 THR CB . 50907 1 180 . 1 . 1 38 38 THR N N 15 105.112 0.013 . 1 . . . . . 38 THR N . 50907 1 181 . 1 . 1 39 39 VAL H H 1 9.196 0.005 . 1 . . . . . 39 VAL HN . 50907 1 182 . 1 . 1 39 39 VAL C C 13 178.361 0 . 1 . . . . . 39 VAL C . 50907 1 183 . 1 . 1 39 39 VAL CA C 13 67.055 0.032 . 1 . . . . . 39 VAL CA . 50907 1 184 . 1 . 1 39 39 VAL CB C 13 31.354 0.006 . 1 . . . . . 39 VAL CB . 50907 1 185 . 1 . 1 39 39 VAL N N 15 121.702 0.039 . 1 . . . . . 39 VAL N . 50907 1 186 . 1 . 1 40 40 GLU H H 1 9.008 0.006 . 1 . . . . . 40 GLU HN . 50907 1 187 . 1 . 1 40 40 GLU C C 13 175.903 0 . 1 . . . . . 40 GLU C . 50907 1 188 . 1 . 1 40 40 GLU CA C 13 60.334 0.04 . 1 . . . . . 40 GLU CA . 50907 1 189 . 1 . 1 40 40 GLU CB C 13 28.445 0.007 . 1 . . . . . 40 GLU CB . 50907 1 190 . 1 . 1 40 40 GLU N N 15 121.224 0.062 . 1 . . . . . 40 GLU N . 50907 1 191 . 1 . 1 41 41 ALA H H 1 8.156 0.012 . 1 . . . . . 41 ALA HN . 50907 1 192 . 1 . 1 41 41 ALA C C 13 181.606 0 . 1 . . . . . 41 ALA C . 50907 1 193 . 1 . 1 41 41 ALA CA C 13 55.227 0.127 . 1 . . . . . 41 ALA CA . 50907 1 194 . 1 . 1 41 41 ALA CB C 13 18.107 0.192 . 1 . . . . . 41 ALA CB . 50907 1 195 . 1 . 1 41 41 ALA N N 15 122.4 0.087 . 1 . . . . . 41 ALA N . 50907 1 196 . 1 . 1 42 42 VAL H H 1 8.288 0.003 . 1 . . . . . 42 VAL HN . 50907 1 197 . 1 . 1 42 42 VAL C C 13 177.323 0 . 1 . . . . . 42 VAL C . 50907 1 198 . 1 . 1 42 42 VAL CA C 13 60.68 0.04 . 1 . . . . . 42 VAL CA . 50907 1 199 . 1 . 1 42 42 VAL CB C 13 33.222 0.094 . 1 . . . . . 42 VAL CB . 50907 1 200 . 1 . 1 42 42 VAL N N 15 118.52 0.044 . 1 . . . . . 42 VAL N . 50907 1 201 . 1 . 1 43 43 GLU H H 1 7.891 0.004 . 1 . . . . . 43 GLU HN . 50907 1 202 . 1 . 1 43 43 GLU C C 13 178.755 0 . 1 . . . . . 43 GLU C . 50907 1 203 . 1 . 1 43 43 GLU CA C 13 59.392 0.355 . 1 . . . . . 43 GLU CA . 50907 1 204 . 1 . 1 43 43 GLU CB C 13 28.936 0.461 . 1 . . . . . 43 GLU CB . 50907 1 205 . 1 . 1 43 43 GLU N N 15 118.324 0.042 . 1 . . . . . 43 GLU N . 50907 1 206 . 1 . 1 44 44 LYS H H 1 8.133 0.002 . 1 . . . . . 44 LYS HN . 50907 1 207 . 1 . 1 44 44 LYS C C 13 180.618 0 . 1 . . . . . 44 LYS C . 50907 1 208 . 1 . 1 44 44 LYS CA C 13 59.45 0.152 . 1 . . . . . 44 LYS CA . 50907 1 209 . 1 . 1 44 44 LYS CB C 13 32.447 0.061 . 1 . . . . . 44 LYS CB . 50907 1 210 . 1 . 1 44 44 LYS N N 15 119.157 0.074 . 1 . . . . . 44 LYS N . 50907 1 211 . 1 . 1 45 45 LEU H H 1 8.121 0.006 . 1 . . . . . 45 LEU HN . 50907 1 212 . 1 . 1 45 45 LEU C C 13 179.176 0 . 1 . . . . . 45 LEU C . 50907 1 213 . 1 . 1 45 45 LEU CA C 13 57.906 0.223 . 1 . . . . . 45 LEU CA . 50907 1 214 . 1 . 1 45 45 LEU CB C 13 43.05 0.039 . 1 . . . . . 45 LEU CB . 50907 1 215 . 1 . 1 45 45 LEU N N 15 121.425 0.073 . 1 . . . . . 45 LEU N . 50907 1 216 . 1 . 1 46 46 LYS H H 1 8.639 0.002 . 1 . . . . . 46 LYS HN . 50907 1 217 . 1 . 1 46 46 LYS C C 13 177.615 0 . 1 . . . . . 46 LYS C . 50907 1 218 . 1 . 1 46 46 LYS CA C 13 60.562 0.022 . 1 . . . . . 46 LYS CA . 50907 1 219 . 1 . 1 46 46 LYS CB C 13 32.374 0.026 . 1 . . . . . 46 LYS CB . 50907 1 220 . 1 . 1 46 46 LYS N N 15 120.015 0.082 . 1 . . . . . 46 LYS N . 50907 1 221 . 1 . 1 47 47 GLN H H 1 8.499 0.018 . 1 . . . . . 47 GLN HN . 50907 1 222 . 1 . 1 47 47 GLN C C 13 179.164 0 . 1 . . . . . 47 GLN C . 50907 1 223 . 1 . 1 47 47 GLN CA C 13 58.676 0.008 . 1 . . . . . 47 GLN CA . 50907 1 224 . 1 . 1 47 47 GLN CB C 13 27.733 0.14 . 1 . . . . . 47 GLN CB . 50907 1 225 . 1 . 1 47 47 GLN N N 15 115.908 0.042 . 1 . . . . . 47 GLN N . 50907 1 226 . 1 . 1 48 48 GLY H H 1 8.04 0.005 . 1 . . . . . 48 GLY HN . 50907 1 227 . 1 . 1 48 48 GLY C C 13 176.524 0 . 1 . . . . . 48 GLY C . 50907 1 228 . 1 . 1 48 48 GLY CA C 13 47.117 0.01 . 1 . . . . . 48 GLY CA . 50907 1 229 . 1 . 1 48 48 GLY N N 15 106.203 0.024 . 1 . . . . . 48 GLY N . 50907 1 230 . 1 . 1 49 49 ILE H H 1 8.118 0.008 . 1 . . . . . 49 ILE HN . 50907 1 231 . 1 . 1 49 49 ILE C C 13 177.902 0 . 1 . . . . . 49 ILE C . 50907 1 232 . 1 . 1 49 49 ILE CA C 13 64.635 0.074 . 1 . . . . . 49 ILE CA . 50907 1 233 . 1 . 1 49 49 ILE CB C 13 38.15 0.245 . 1 . . . . . 49 ILE CB . 50907 1 234 . 1 . 1 49 49 ILE N N 15 122.673 0.106 . 1 . . . . . 49 ILE N . 50907 1 235 . 1 . 1 50 50 LEU H H 1 8.057 0.005 . 1 . . . . . 50 LEU HN . 50907 1 236 . 1 . 1 50 50 LEU C C 13 178.862 0 . 1 . . . . . 50 LEU C . 50907 1 237 . 1 . 1 50 50 LEU CA C 13 57.54 0.078 . 1 . . . . . 50 LEU CA . 50907 1 238 . 1 . 1 50 50 LEU CB C 13 41.366 0.021 . 1 . . . . . 50 LEU CB . 50907 1 239 . 1 . 1 50 50 LEU N N 15 118.231 0.015 . 1 . . . . . 50 LEU N . 50907 1 240 . 1 . 1 51 51 LEU H H 1 7.636 0.005 . 1 . . . . . 51 LEU HN . 50907 1 241 . 1 . 1 51 51 LEU C C 13 179.216 0 . 1 . . . . . 51 LEU C . 50907 1 242 . 1 . 1 51 51 LEU CA C 13 58.016 0.288 . 1 . . . . . 51 LEU CA . 50907 1 243 . 1 . 1 51 51 LEU CB C 13 42.186 0.067 . 1 . . . . . 51 LEU CB . 50907 1 244 . 1 . 1 51 51 LEU N N 15 118.824 0.033 . 1 . . . . . 51 LEU N . 50907 1 245 . 1 . 1 52 52 VAL H H 1 7.308 0.005 . 1 . . . . . 52 VAL HN . 50907 1 246 . 1 . 1 52 52 VAL C C 13 176.813 0 . 1 . . . . . 52 VAL C . 50907 1 247 . 1 . 1 52 52 VAL CA C 13 64.153 0.039 . 1 . . . . . 52 VAL CA . 50907 1 248 . 1 . 1 52 52 VAL CB C 13 31.79 0.005 . 1 . . . . . 52 VAL CB . 50907 1 249 . 1 . 1 52 52 VAL N N 15 115.415 0.093 . 1 . . . . . 52 VAL N . 50907 1 250 . 1 . 1 53 53 TYR H H 1 7.529 0.003 . 1 . . . . . 53 TYR HN . 50907 1 251 . 1 . 1 53 53 TYR C C 13 178.33 0 . 1 . . . . . 53 TYR C . 50907 1 252 . 1 . 1 53 53 TYR CA C 13 59.053 0.087 . 1 . . . . . 53 TYR CA . 50907 1 253 . 1 . 1 53 53 TYR CB C 13 38.867 0.008 . 1 . . . . . 53 TYR CB . 50907 1 254 . 1 . 1 53 53 TYR N N 15 118.527 0.059 . 1 . . . . . 53 TYR N . 50907 1 255 . 1 . 1 54 54 GLN H H 1 7.931 0.008 . 1 . . . . . 54 GLN HN . 50907 1 256 . 1 . 1 54 54 GLN C C 13 175.334 0 . 1 . . . . . 54 GLN C . 50907 1 257 . 1 . 1 54 54 GLN CA C 13 56.148 0.064 . 1 . . . . . 54 GLN CA . 50907 1 258 . 1 . 1 54 54 GLN CB C 13 28.468 0.163 . 1 . . . . . 54 GLN CB . 50907 1 259 . 1 . 1 54 54 GLN N N 15 119.539 0.085 . 1 . . . . . 54 GLN N . 50907 1 260 . 1 . 1 55 55 ILE H H 1 8.031 0.003 . 1 . . . . . 55 ILE HN . 50907 1 261 . 1 . 1 55 55 ILE C C 13 175.553 0 . 1 . . . . . 55 ILE C . 50907 1 262 . 1 . 1 55 55 ILE CA C 13 61.227 0.118 . 1 . . . . . 55 ILE CA . 50907 1 263 . 1 . 1 55 55 ILE CB C 13 38.897 0.056 . 1 . . . . . 55 ILE CB . 50907 1 264 . 1 . 1 55 55 ILE N N 15 121.835 0.051 . 1 . . . . . 55 ILE N . 50907 1 265 . 1 . 1 56 56 GLU H H 1 8.088 0.004 . 1 . . . . . 56 GLU HN . 50907 1 266 . 1 . 1 56 56 GLU CA C 13 58.362 0 . 1 . . . . . 56 GLU CA . 50907 1 267 . 1 . 1 56 56 GLU CB C 13 31.006 0 . 1 . . . . . 56 GLU CB . 50907 1 268 . 1 . 1 56 56 GLU N N 15 130.027 0.031 . 1 . . . . . 56 GLU N . 50907 1 stop_ save_