data_51719 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51719 _Entry.Title ; Design and characterization of a protein fold switching network ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-12-02 _Entry.Accession_date 2022-12-02 _Entry.Last_release_date 2022-12-02 _Entry.Original_release_date 2022-12-02 _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 Biao Ruan . . . . 51719 2 Yanan He . . . . 51719 3 Yingwei Chen . . . . 51719 4 'Eun Jung' Choi . . . . 51719 5 Yihong Chen . . . . 51719 6 Dana Motabar . . . . 51719 7 Tsega Solomon . . . . 51719 8 Richard Simmerman . . . . 51719 9 Thomas Kauffman . . . . 51719 10 'D. Travis' Gallagher . . . . 51719 11 John Orban . . . . 51719 12 'Philip N.' Bryan . . . . 51719 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51719 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 231 51719 '15N chemical shifts' 68 51719 '1H chemical shifts' 134 51719 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 2022-12-02 update BMRB 'update entry citation' 51719 1 . . 2023-01-03 2022-12-02 original author 'original release' 51719 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51719 _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 Biao Ruan . . . . 51719 1 2 Yanan He . . . . 51719 1 3 Yingwei Chen . . . . 51719 1 4 'Eun Jung' Choi . . . . 51719 1 5 Yihong Chen . . . . 51719 1 6 Dana Motabar . . . . 51719 1 7 Tsega Solomon . . . . 51719 1 8 Richard Simmerman . . . . 51719 1 9 Thomas Kauffman . . . . 51719 1 10 'D. Travis' Gallagher . . . . 51719 1 11 John Orban . . . . 51719 1 12 'Philip N.' Bryan . . . . 51719 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51719 _Assembly.ID 1 _Assembly.Name Sb4 _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 Sb4 1 $entity_1 . . yes native no no . . . 51719 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51719 _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 GEWTYDDATKTFTVTAKDSH ADRVRELAQRLRQRPRVERV EITEVTE ; _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 87 _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 . THR . 51719 1 2 . THR . 51719 1 3 . TYR . 51719 1 4 . LYS . 51719 1 5 . LEU . 51719 1 6 . ILE . 51719 1 7 . LEU . 51719 1 8 . ASN . 51719 1 9 . LEU . 51719 1 10 . LYS . 51719 1 11 . PHE . 51719 1 12 . ALA . 51719 1 13 . PHE . 51719 1 14 . GLY . 51719 1 15 . ASP . 51719 1 16 . THR . 51719 1 17 . ASN . 51719 1 18 . SER . 51719 1 19 . GLU . 51719 1 20 . ALA . 51719 1 21 . VAL . 51719 1 22 . ASP . 51719 1 23 . ALA . 51719 1 24 . ALA . 51719 1 25 . GLU . 51719 1 26 . ALA . 51719 1 27 . GLU . 51719 1 28 . LYS . 51719 1 29 . LYS . 51719 1 30 . PHE . 51719 1 31 . LYS . 51719 1 32 . GLN . 51719 1 33 . TYR . 51719 1 34 . ALA . 51719 1 35 . ASN . 51719 1 36 . ASP . 51719 1 37 . HIS . 51719 1 38 . GLY . 51719 1 39 . VAL . 51719 1 40 . ASP . 51719 1 41 . GLY . 51719 1 42 . GLU . 51719 1 43 . TRP . 51719 1 44 . THR . 51719 1 45 . TYR . 51719 1 46 . ASP . 51719 1 47 . ASP . 51719 1 48 . ALA . 51719 1 49 . THR . 51719 1 50 . LYS . 51719 1 51 . THR . 51719 1 52 . PHE . 51719 1 53 . THR . 51719 1 54 . VAL . 51719 1 55 . THR . 51719 1 56 . ALA . 51719 1 57 . LYS . 51719 1 58 . ASP . 51719 1 59 . SER . 51719 1 60 . HIS . 51719 1 61 . ALA . 51719 1 62 . ASP . 51719 1 63 . ARG . 51719 1 64 . VAL . 51719 1 65 . ARG . 51719 1 66 . GLU . 51719 1 67 . LEU . 51719 1 68 . ALA . 51719 1 69 . GLN . 51719 1 70 . ARG . 51719 1 71 . LEU . 51719 1 72 . ARG . 51719 1 73 . GLN . 51719 1 74 . ARG . 51719 1 75 . PRO . 51719 1 76 . ARG . 51719 1 77 . VAL . 51719 1 78 . GLU . 51719 1 79 . ARG . 51719 1 80 . VAL . 51719 1 81 . GLU . 51719 1 82 . ILE . 51719 1 83 . THR . 51719 1 84 . GLU . 51719 1 85 . VAL . 51719 1 86 . THR . 51719 1 87 . GLU . 51719 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 51719 1 . THR 2 2 51719 1 . TYR 3 3 51719 1 . LYS 4 4 51719 1 . LEU 5 5 51719 1 . ILE 6 6 51719 1 . LEU 7 7 51719 1 . ASN 8 8 51719 1 . LEU 9 9 51719 1 . LYS 10 10 51719 1 . PHE 11 11 51719 1 . ALA 12 12 51719 1 . PHE 13 13 51719 1 . GLY 14 14 51719 1 . ASP 15 15 51719 1 . THR 16 16 51719 1 . ASN 17 17 51719 1 . SER 18 18 51719 1 . GLU 19 19 51719 1 . ALA 20 20 51719 1 . VAL 21 21 51719 1 . ASP 22 22 51719 1 . ALA 23 23 51719 1 . ALA 24 24 51719 1 . GLU 25 25 51719 1 . ALA 26 26 51719 1 . GLU 27 27 51719 1 . LYS 28 28 51719 1 . LYS 29 29 51719 1 . PHE 30 30 51719 1 . LYS 31 31 51719 1 . GLN 32 32 51719 1 . TYR 33 33 51719 1 . ALA 34 34 51719 1 . ASN 35 35 51719 1 . ASP 36 36 51719 1 . HIS 37 37 51719 1 . GLY 38 38 51719 1 . VAL 39 39 51719 1 . ASP 40 40 51719 1 . GLY 41 41 51719 1 . GLU 42 42 51719 1 . TRP 43 43 51719 1 . THR 44 44 51719 1 . TYR 45 45 51719 1 . ASP 46 46 51719 1 . ASP 47 47 51719 1 . ALA 48 48 51719 1 . THR 49 49 51719 1 . LYS 50 50 51719 1 . THR 51 51 51719 1 . PHE 52 52 51719 1 . THR 53 53 51719 1 . VAL 54 54 51719 1 . THR 55 55 51719 1 . ALA 56 56 51719 1 . LYS 57 57 51719 1 . ASP 58 58 51719 1 . SER 59 59 51719 1 . HIS 60 60 51719 1 . ALA 61 61 51719 1 . ASP 62 62 51719 1 . ARG 63 63 51719 1 . VAL 64 64 51719 1 . ARG 65 65 51719 1 . GLU 66 66 51719 1 . LEU 67 67 51719 1 . ALA 68 68 51719 1 . GLN 69 69 51719 1 . ARG 70 70 51719 1 . LEU 71 71 51719 1 . ARG 72 72 51719 1 . GLN 73 73 51719 1 . ARG 74 74 51719 1 . PRO 75 75 51719 1 . ARG 76 76 51719 1 . VAL 77 77 51719 1 . GLU 78 78 51719 1 . ARG 79 79 51719 1 . VAL 80 80 51719 1 . GLU 81 81 51719 1 . ILE 82 82 51719 1 . THR 83 83 51719 1 . GLU 84 84 51719 1 . VAL 85 85 51719 1 . THR 86 86 51719 1 . GLU 87 87 51719 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 51719 _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 BL21(DE3)' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 51719 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 51719 _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 . . pH720 . . . 51719 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51719 _Sample.ID 1 _Sample.Name Sb4 _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 Sb4 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 51719 1 2 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 51719 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 51719 _Sample_condition_list.ID 1 _Sample_condition_list.Name Sb4_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 51719 1 pH 7.0 . pH 51719 1 pressure 1 . atm 51719 1 temperature 303 . K 51719 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51719 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data collection' . 51719 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51719 _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 'chemical shift assignment' . 51719 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51719 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data processing' . 51719 3 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 51719 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Bruker _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51719 _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 HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51719 1 2 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51719 1 3 '3D CBCACONH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51719 1 4 '3D HNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51719 1 5 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51719 1 6 '3D HNHA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51719 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 51719 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Sb4_2 _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 . . . . . 51719 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51719 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51719 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 51719 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name pg1111_30C_dec12022.BMRB _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 HSQC' . . . 51719 1 2 '3D HNCACB' . . . 51719 1 3 '3D CBCACONH' . . . 51719 1 4 '3D HNCACO' . . . 51719 1 5 '3D HNCO' . . . 51719 1 6 '3D HNHA' . . . 51719 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 . . 51719 1 2 $software_2 . . 51719 1 3 $software_3 . . 51719 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 3 3 TYR C C 13 174.033 0.004 . 1 . . . . . 3 TYR CO . 51719 1 2 . 1 . 1 3 3 TYR CA C 13 57.175 0.159 . 1 . . . . . 3 TYR CA . 51719 1 3 . 1 . 1 3 3 TYR CB C 13 42.656 0.143 . 1 . . . . . 3 TYR CB . 51719 1 4 . 1 . 1 4 4 LYS H H 1 9.076 0.005 . 1 . . . . . 4 LYS HN . 51719 1 5 . 1 . 1 4 4 LYS HA H 1 4.757 0 . 1 . . . . . 4 LYS HA . 51719 1 6 . 1 . 1 4 4 LYS C C 13 174.894 0.024 . 1 . . . . . 4 LYS CO . 51719 1 7 . 1 . 1 4 4 LYS CA C 13 54.45 0.122 . 1 . . . . . 4 LYS CA . 51719 1 8 . 1 . 1 4 4 LYS CB C 13 35.06 0.057 . 1 . . . . . 4 LYS CB . 51719 1 9 . 1 . 1 4 4 LYS N N 15 121.686 0.007 . 1 . . . . . 4 LYS N . 51719 1 10 . 1 . 1 5 5 LEU H H 1 8.978 0.004 . 1 . . . . . 5 LEU HN . 51719 1 11 . 1 . 1 5 5 LEU HA H 1 5.256 0 . 1 . . . . . 5 LEU HA . 51719 1 12 . 1 . 1 5 5 LEU C C 13 174.926 0.022 . 1 . . . . . 5 LEU CO . 51719 1 13 . 1 . 1 5 5 LEU CA C 13 54.2 0.179 . 1 . . . . . 5 LEU CA . 51719 1 14 . 1 . 1 5 5 LEU CB C 13 43.713 0.055 . 1 . . . . . 5 LEU CB . 51719 1 15 . 1 . 1 5 5 LEU N N 15 125.899 0.007 . 1 . . . . . 5 LEU N . 51719 1 16 . 1 . 1 6 6 ILE H H 1 8.895 0.003 . 1 . . . . . 6 ILE HN . 51719 1 17 . 1 . 1 6 6 ILE HA H 1 4.766 0 . 1 . . . . . 6 ILE HA . 51719 1 18 . 1 . 1 6 6 ILE C C 13 175.336 0.046 . 1 . . . . . 6 ILE CO . 51719 1 19 . 1 . 1 6 6 ILE CA C 13 60.517 0.061 . 1 . . . . . 6 ILE CA . 51719 1 20 . 1 . 1 6 6 ILE CB C 13 40.03 0.078 . 1 . . . . . 6 ILE CB . 51719 1 21 . 1 . 1 6 6 ILE N N 15 123.462 0 . 1 . . . . . 6 ILE N . 51719 1 22 . 1 . 1 7 7 LEU H H 1 9.487 0.005 . 1 . . . . . 7 LEU HN . 51719 1 23 . 1 . 1 7 7 LEU HA H 1 5.274 0 . 1 . . . . . 7 LEU HA . 51719 1 24 . 1 . 1 7 7 LEU C C 13 174.636 0.004 . 1 . . . . . 7 LEU CO . 51719 1 25 . 1 . 1 7 7 LEU CA C 13 53.81 0.218 . 1 . . . . . 7 LEU CA . 51719 1 26 . 1 . 1 7 7 LEU CB C 13 45.157 0.126 . 1 . . . . . 7 LEU CB . 51719 1 27 . 1 . 1 7 7 LEU N N 15 128.933 0 . 1 . . . . . 7 LEU N . 51719 1 28 . 1 . 1 8 8 ASN H H 1 8.82 0.004 . 1 . . . . . 8 ASN HN . 51719 1 29 . 1 . 1 8 8 ASN HA H 1 5.377 0 . 1 . . . . . 8 ASN HA . 51719 1 30 . 1 . 1 8 8 ASN C C 13 174.537 0.019 . 1 . . . . . 8 ASN CO . 51719 1 31 . 1 . 1 8 8 ASN CA C 13 53.36 0.388 . 1 . . . . . 8 ASN CA . 51719 1 32 . 1 . 1 8 8 ASN CB C 13 41.276 0.109 . 1 . . . . . 8 ASN CB . 51719 1 33 . 1 . 1 8 8 ASN N N 15 122.143 0 . 1 . . . . . 8 ASN N . 51719 1 34 . 1 . 1 9 9 LEU H H 1 8.912 0.006 . 1 . . . . . 9 LEU HN . 51719 1 35 . 1 . 1 9 9 LEU HA H 1 5.009 0 . 1 . . . . . 9 LEU HA . 51719 1 36 . 1 . 1 9 9 LEU C C 13 176.695 0.019 . 1 . . . . . 9 LEU CO . 51719 1 37 . 1 . 1 9 9 LEU CA C 13 54.397 0.147 . 1 . . . . . 9 LEU CA . 51719 1 38 . 1 . 1 9 9 LEU CB C 13 43.418 0.163 . 1 . . . . . 9 LEU CB . 51719 1 39 . 1 . 1 9 9 LEU N N 15 124.827 0 . 1 . . . . . 9 LEU N . 51719 1 40 . 1 . 1 10 10 LYS H H 1 8.548 0.003 . 1 . . . . . 10 LYS HN . 51719 1 41 . 1 . 1 10 10 LYS HA H 1 4.315 0 . 1 . . . . . 10 LYS HA . 51719 1 42 . 1 . 1 10 10 LYS C C 13 175.913 0.011 . 1 . . . . . 10 LYS CO . 51719 1 43 . 1 . 1 10 10 LYS CA C 13 56.533 0.117 . 1 . . . . . 10 LYS CA . 51719 1 44 . 1 . 1 10 10 LYS CB C 13 33.864 0.198 . 1 . . . . . 10 LYS CB . 51719 1 45 . 1 . 1 10 10 LYS N N 15 120.957 0 . 1 . . . . . 10 LYS N . 51719 1 46 . 1 . 1 11 11 PHE H H 1 8.392 0.005 . 1 . . . . . 11 PHE HN . 51719 1 47 . 1 . 1 11 11 PHE HA H 1 4.586 0 . 1 . . . . . 11 PHE HA . 51719 1 48 . 1 . 1 11 11 PHE C C 13 174.631 0 . 1 . . . . . 11 PHE CO . 51719 1 49 . 1 . 1 11 11 PHE CA C 13 57.991 0 . 1 . . . . . 11 PHE CA . 51719 1 50 . 1 . 1 11 11 PHE CB C 13 39.884 0 . 1 . . . . . 11 PHE CB . 51719 1 51 . 1 . 1 11 11 PHE N N 15 122.662 0 . 1 . . . . . 11 PHE N . 51719 1 52 . 1 . 1 13 13 PHE C C 13 176.334 0.019 . 1 . . . . . 13 PHE CO . 51719 1 53 . 1 . 1 13 13 PHE CA C 13 58.549 0.085 . 1 . . . . . 13 PHE CA . 51719 1 54 . 1 . 1 13 13 PHE CB C 13 39.514 0.126 . 1 . . . . . 13 PHE CB . 51719 1 55 . 1 . 1 14 14 GLY H H 1 8.379 0.006 . 1 . . . . . 14 GLY HN . 51719 1 56 . 1 . 1 14 14 GLY C C 13 173.892 0.037 . 1 . . . . . 14 GLY CO . 51719 1 57 . 1 . 1 14 14 GLY CA C 13 45.372 0.096 . 1 . . . . . 14 GLY CA . 51719 1 58 . 1 . 1 14 14 GLY N N 15 111.132 0 . 1 . . . . . 14 GLY N . 51719 1 59 . 1 . 1 15 15 ASP H H 1 8.082 0.006 . 1 . . . . . 15 ASP HN . 51719 1 60 . 1 . 1 15 15 ASP HA H 1 4.716 0 . 1 . . . . . 15 ASP HA . 51719 1 61 . 1 . 1 15 15 ASP C C 13 176.899 0.055 . 1 . . . . . 15 ASP CO . 51719 1 62 . 1 . 1 15 15 ASP CA C 13 54.175 0.16 . 1 . . . . . 15 ASP CA . 51719 1 63 . 1 . 1 15 15 ASP CB C 13 41.43 0.179 . 1 . . . . . 15 ASP CB . 51719 1 64 . 1 . 1 15 15 ASP N N 15 120.495 0 . 1 . . . . . 15 ASP N . 51719 1 65 . 1 . 1 16 16 THR H H 1 8.182 0.011 . 1 . . . . . 16 THR HN . 51719 1 66 . 1 . 1 16 16 THR HA H 1 4.678 0 . 1 . . . . . 16 THR HA . 51719 1 67 . 1 . 1 16 16 THR C C 13 174.901 0 . 1 . . . . . 16 THR CO . 51719 1 68 . 1 . 1 16 16 THR CA C 13 62.623 0 . 1 . . . . . 16 THR CA . 51719 1 69 . 1 . 1 16 16 THR CB C 13 69.781 0 . 1 . . . . . 16 THR CB . 51719 1 70 . 1 . 1 16 16 THR N N 15 114.059 0 . 1 . . . . . 16 THR N . 51719 1 71 . 1 . 1 17 17 ASN C C 13 175.571 0 . 1 . . . . . 17 ASN CO . 51719 1 72 . 1 . 1 17 17 ASN CA C 13 53.936 0.051 . 1 . . . . . 17 ASN CA . 51719 1 73 . 1 . 1 17 17 ASN CB C 13 38.674 0.153 . 1 . . . . . 17 ASN CB . 51719 1 74 . 1 . 1 18 18 SER H H 1 8.101 0.003 . 1 . . . . . 18 SER HN . 51719 1 75 . 1 . 1 18 18 SER HA H 1 4.388 0 . 1 . . . . . 18 SER HA . 51719 1 76 . 1 . 1 18 18 SER C C 13 175.563 0 . 1 . . . . . 18 SER CO . 51719 1 77 . 1 . 1 18 18 SER CA C 13 58.972 0 . 1 . . . . . 18 SER CA . 51719 1 78 . 1 . 1 18 18 SER CB C 13 63.856 0 . 1 . . . . . 18 SER CB . 51719 1 79 . 1 . 1 18 18 SER N N 15 115.491 0 . 1 . . . . . 18 SER N . 51719 1 80 . 1 . 1 19 19 GLU C C 13 176.439 0.034 . 1 . . . . . 19 GLU CO . 51719 1 81 . 1 . 1 19 19 GLU CA C 13 57.173 0 . 1 . . . . . 19 GLU CA . 51719 1 82 . 1 . 1 19 19 GLU CB C 13 30.165 0.103 . 1 . . . . . 19 GLU CB . 51719 1 83 . 1 . 1 20 20 ALA H H 1 8.15 0.003 . 1 . . . . . 20 ALA HN . 51719 1 84 . 1 . 1 20 20 ALA HA H 1 4.299 0 . 1 . . . . . 20 ALA HA . 51719 1 85 . 1 . 1 20 20 ALA C C 13 178.663 0.084 . 1 . . . . . 20 ALA CO . 51719 1 86 . 1 . 1 20 20 ALA CA C 13 53.108 0.053 . 1 . . . . . 20 ALA CA . 51719 1 87 . 1 . 1 20 20 ALA CB C 13 19.029 0.118 . 1 . . . . . 20 ALA CB . 51719 1 88 . 1 . 1 20 20 ALA N N 15 123.54 0 . 1 . . . . . 20 ALA N . 51719 1 89 . 1 . 1 21 21 VAL H H 1 7.954 0.003 . 1 . . . . . 21 VAL HN . 51719 1 90 . 1 . 1 21 21 VAL C C 13 175.415 0.445 . 1 . . . . . 21 VAL CO . 51719 1 91 . 1 . 1 21 21 VAL CA C 13 63.284 0.127 . 1 . . . . . 21 VAL CA . 51719 1 92 . 1 . 1 21 21 VAL CB C 13 32.384 0.236 . 1 . . . . . 21 VAL CB . 51719 1 93 . 1 . 1 21 21 VAL N N 15 119.622 0 . 1 . . . . . 21 VAL N . 51719 1 94 . 1 . 1 22 22 ASP H H 1 9.073 0.004 . 1 . . . . . 22 ASP HN . 51719 1 95 . 1 . 1 22 22 ASP HA H 1 4.316 0 . 1 . . . . . 22 ASP HA . 51719 1 96 . 1 . 1 22 22 ASP C C 13 175.984 0 . 1 . . . . . 22 ASP CO . 51719 1 97 . 1 . 1 22 22 ASP CA C 13 57.509 0 . 1 . . . . . 22 ASP CA . 51719 1 98 . 1 . 1 22 22 ASP CB C 13 41.52 0 . 1 . . . . . 22 ASP CB . 51719 1 99 . 1 . 1 22 22 ASP N N 15 129.291 0.03 . 1 . . . . . 22 ASP N . 51719 1 100 . 1 . 1 24 24 ALA C C 13 180.845 0.011 . 1 . . . . . 24 ALA CO . 51719 1 101 . 1 . 1 24 24 ALA CA C 13 54.903 0.203 . 1 . . . . . 24 ALA CA . 51719 1 102 . 1 . 1 24 24 ALA CB C 13 18.122 0.051 . 1 . . . . . 24 ALA CB . 51719 1 103 . 1 . 1 25 25 GLU H H 1 7.823 0.005 . 1 . . . . . 25 GLU HN . 51719 1 104 . 1 . 1 25 25 GLU HA H 1 3.93 0 . 1 . . . . . 25 GLU HA . 51719 1 105 . 1 . 1 25 25 GLU C C 13 178.834 0.048 . 1 . . . . . 25 GLU CO . 51719 1 106 . 1 . 1 25 25 GLU CA C 13 58.688 0.034 . 1 . . . . . 25 GLU CA . 51719 1 107 . 1 . 1 25 25 GLU CB C 13 29.322 0.098 . 1 . . . . . 25 GLU CB . 51719 1 108 . 1 . 1 25 25 GLU N N 15 119.511 0 . 1 . . . . . 25 GLU N . 51719 1 109 . 1 . 1 26 26 ALA H H 1 7.873 0.005 . 1 . . . . . 26 ALA HN . 51719 1 110 . 1 . 1 26 26 ALA HA H 1 3.516 0 . 1 . . . . . 26 ALA HA . 51719 1 111 . 1 . 1 26 26 ALA C C 13 177.761 0.09 . 1 . . . . . 26 ALA CO . 51719 1 112 . 1 . 1 26 26 ALA CA C 13 54.818 0.024 . 1 . . . . . 26 ALA CA . 51719 1 113 . 1 . 1 26 26 ALA CB C 13 17.527 0.171 . 1 . . . . . 26 ALA CB . 51719 1 114 . 1 . 1 26 26 ALA N N 15 122.18 0 . 1 . . . . . 26 ALA N . 51719 1 115 . 1 . 1 27 27 GLU H H 1 8.092 0.006 . 1 . . . . . 27 GLU HN . 51719 1 116 . 1 . 1 27 27 GLU C C 13 177.264 0.041 . 1 . . . . . 27 GLU CO . 51719 1 117 . 1 . 1 27 27 GLU CA C 13 60.04 0.356 . 1 . . . . . 27 GLU CA . 51719 1 118 . 1 . 1 27 27 GLU CB C 13 29.67 0.083 . 1 . . . . . 27 GLU CB . 51719 1 119 . 1 . 1 27 27 GLU N N 15 116.968 0 . 1 . . . . . 27 GLU N . 51719 1 120 . 1 . 1 28 28 LYS H H 1 7.162 0.003 . 1 . . . . . 28 LYS HN . 51719 1 121 . 1 . 1 28 28 LYS HA H 1 3.693 0 . 1 . . . . . 28 LYS HA . 51719 1 122 . 1 . 1 28 28 LYS C C 13 179.412 0 . 1 . . . . . 28 LYS CO . 51719 1 123 . 1 . 1 28 28 LYS CA C 13 59.786 0 . 1 . . . . . 28 LYS CA . 51719 1 124 . 1 . 1 28 28 LYS CB C 13 32.824 0 . 1 . . . . . 28 LYS CB . 51719 1 125 . 1 . 1 28 28 LYS N N 15 116.339 0 . 1 . . . . . 28 LYS N . 51719 1 126 . 1 . 1 30 30 PHE C C 13 177.943 0.004 . 1 . . . . . 30 PHE CO . 51719 1 127 . 1 . 1 30 30 PHE CA C 13 58.215 0.052 . 1 . . . . . 30 PHE CA . 51719 1 128 . 1 . 1 30 30 PHE CB C 13 36.95 0.052 . 1 . . . . . 30 PHE CB . 51719 1 129 . 1 . 1 31 31 LYS H H 1 8.046 0.004 . 1 . . . . . 31 LYS HN . 51719 1 130 . 1 . 1 31 31 LYS HA H 1 3.749 0 . 1 . . . . . 31 LYS HA . 51719 1 131 . 1 . 1 31 31 LYS C C 13 179.175 0.028 . 1 . . . . . 31 LYS CO . 51719 1 132 . 1 . 1 31 31 LYS CA C 13 60.243 0.324 . 1 . . . . . 31 LYS CA . 51719 1 133 . 1 . 1 31 31 LYS CB C 13 32.321 0.084 . 1 . . . . . 31 LYS CB . 51719 1 134 . 1 . 1 31 31 LYS N N 15 119.251 0 . 1 . . . . . 31 LYS N . 51719 1 135 . 1 . 1 32 32 GLN H H 1 7.446 0.005 . 1 . . . . . 32 GLN HN . 51719 1 136 . 1 . 1 32 32 GLN HA H 1 4.028 0 . 1 . . . . . 32 GLN HA . 51719 1 137 . 1 . 1 32 32 GLN C C 13 178.152 0.044 . 1 . . . . . 32 GLN CO . 51719 1 138 . 1 . 1 32 32 GLN CA C 13 59.006 0.048 . 1 . . . . . 32 GLN CA . 51719 1 139 . 1 . 1 32 32 GLN CB C 13 28.008 0.096 . 1 . . . . . 32 GLN CB . 51719 1 140 . 1 . 1 32 32 GLN N N 15 119.956 0 . 1 . . . . . 32 GLN N . 51719 1 141 . 1 . 1 33 33 TYR H H 1 7.966 0.004 . 1 . . . . . 33 TYR HN . 51719 1 142 . 1 . 1 33 33 TYR HA H 1 4.53 0 . 1 . . . . . 33 TYR HA . 51719 1 143 . 1 . 1 33 33 TYR C C 13 179.014 0.027 . 1 . . . . . 33 TYR CO . 51719 1 144 . 1 . 1 33 33 TYR CA C 13 60.396 0.042 . 1 . . . . . 33 TYR CA . 51719 1 145 . 1 . 1 33 33 TYR CB C 13 37.865 0.166 . 1 . . . . . 33 TYR CB . 51719 1 146 . 1 . 1 33 33 TYR N N 15 118.964 0 . 1 . . . . . 33 TYR N . 51719 1 147 . 1 . 1 34 34 ALA H H 1 8.675 0.004 . 1 . . . . . 34 ALA HN . 51719 1 148 . 1 . 1 34 34 ALA HA H 1 4.223 0 . 1 . . . . . 34 ALA HA . 51719 1 149 . 1 . 1 34 34 ALA C C 13 179.627 0.034 . 1 . . . . . 34 ALA CO . 51719 1 150 . 1 . 1 34 34 ALA CA C 13 57.176 0.939 . 1 . . . . . 34 ALA CA . 51719 1 151 . 1 . 1 34 34 ALA CB C 13 18.219 0.079 . 1 . . . . . 34 ALA CB . 51719 1 152 . 1 . 1 34 34 ALA N N 15 121.662 0 . 1 . . . . . 34 ALA N . 51719 1 153 . 1 . 1 35 35 ASN H H 1 8.47 0.005 . 1 . . . . . 35 ASN HN . 51719 1 154 . 1 . 1 35 35 ASN HA H 1 4.516 0 . 1 . . . . . 35 ASN HA . 51719 1 155 . 1 . 1 35 35 ASN C C 13 179.107 0.046 . 1 . . . . . 35 ASN CO . 51719 1 156 . 1 . 1 35 35 ASN CA C 13 57.028 0.145 . 1 . . . . . 35 ASN CA . 51719 1 157 . 1 . 1 35 35 ASN CB C 13 38.825 0.026 . 1 . . . . . 35 ASN CB . 51719 1 158 . 1 . 1 35 35 ASN N N 15 118.92 0 . 1 . . . . . 35 ASN N . 51719 1 159 . 1 . 1 36 36 ASP H H 1 8.552 0.004 . 1 . . . . . 36 ASP HN . 51719 1 160 . 1 . 1 36 36 ASP HA H 1 4.254 0 . 1 . . . . . 36 ASP HA . 51719 1 161 . 1 . 1 36 36 ASP C C 13 177.401 0.04 . 1 . . . . . 36 ASP CO . 51719 1 162 . 1 . 1 36 36 ASP CA C 13 57.014 0.078 . 1 . . . . . 36 ASP CA . 51719 1 163 . 1 . 1 36 36 ASP CB C 13 40.059 0.152 . 1 . . . . . 36 ASP CB . 51719 1 164 . 1 . 1 36 36 ASP N N 15 121.621 0 . 1 . . . . . 36 ASP N . 51719 1 165 . 1 . 1 37 37 HIS H H 1 7.669 0.005 . 1 . . . . . 37 HIS HN . 51719 1 166 . 1 . 1 37 37 HIS HA H 1 4.5 0 . 1 . . . . . 37 HIS HA . 51719 1 167 . 1 . 1 37 37 HIS C C 13 174.65 0.011 . 1 . . . . . 37 HIS CO . 51719 1 168 . 1 . 1 37 37 HIS CA C 13 56.937 0.083 . 1 . . . . . 37 HIS CA . 51719 1 169 . 1 . 1 37 37 HIS CB C 13 29.738 0.096 . 1 . . . . . 37 HIS CB . 51719 1 170 . 1 . 1 37 37 HIS N N 15 116.007 0 . 1 . . . . . 37 HIS N . 51719 1 171 . 1 . 1 38 38 GLY H H 1 7.837 0.004 . 1 . . . . . 38 GLY HN . 51719 1 172 . 1 . 1 38 38 GLY HA2 H 1 3.986 0 . 1 . . . . . 38 GLY HA2 . 51719 1 173 . 1 . 1 38 38 GLY HA3 H 1 3.986 0 . 1 . . . . . 38 GLY HA3 . 51719 1 174 . 1 . 1 38 38 GLY C C 13 174.533 0.039 . 1 . . . . . 38 GLY CO . 51719 1 175 . 1 . 1 38 38 GLY CA C 13 46.748 0.01 . 1 . . . . . 38 GLY CA . 51719 1 176 . 1 . 1 38 38 GLY N N 15 107.772 0 . 1 . . . . . 38 GLY N . 51719 1 177 . 1 . 1 39 39 VAL H H 1 8.226 0.003 . 1 . . . . . 39 VAL HN . 51719 1 178 . 1 . 1 39 39 VAL HA H 1 4.12 0 . 1 . . . . . 39 VAL HA . 51719 1 179 . 1 . 1 39 39 VAL C C 13 173.761 0.041 . 1 . . . . . 39 VAL CO . 51719 1 180 . 1 . 1 39 39 VAL CA C 13 61.84 0.208 . 1 . . . . . 39 VAL CA . 51719 1 181 . 1 . 1 39 39 VAL CB C 13 32.519 0.465 . 1 . . . . . 39 VAL CB . 51719 1 182 . 1 . 1 39 39 VAL N N 15 121.094 0 . 1 . . . . . 39 VAL N . 51719 1 183 . 1 . 1 40 40 ASP H H 1 8.42 0.006 . 1 . . . . . 40 ASP HN . 51719 1 184 . 1 . 1 40 40 ASP HA H 1 4.79 0 . 1 . . . . . 40 ASP HA . 51719 1 185 . 1 . 1 40 40 ASP C C 13 175.425 0.048 . 1 . . . . . 40 ASP CO . 51719 1 186 . 1 . 1 40 40 ASP CA C 13 53.012 0.125 . 1 . . . . . 40 ASP CA . 51719 1 187 . 1 . 1 40 40 ASP CB C 13 41.836 0.043 . 1 . . . . . 40 ASP CB . 51719 1 188 . 1 . 1 40 40 ASP N N 15 128.346 0.025 . 1 . . . . . 40 ASP N . 51719 1 189 . 1 . 1 41 41 GLY H H 1 8.218 0.004 . 1 . . . . . 41 GLY HN . 51719 1 190 . 1 . 1 41 41 GLY HA2 H 1 4.522 0 . 1 . . . . . 41 GLY HA2 . 51719 1 191 . 1 . 1 41 41 GLY HA3 H 1 4.522 0 . 1 . . . . . 41 GLY HA3 . 51719 1 192 . 1 . 1 41 41 GLY C C 13 172.318 0.025 . 1 . . . . . 41 GLY CO . 51719 1 193 . 1 . 1 41 41 GLY CA C 13 44.793 0.06 . 1 . . . . . 41 GLY CA . 51719 1 194 . 1 . 1 41 41 GLY N N 15 109.339 0 . 1 . . . . . 41 GLY N . 51719 1 195 . 1 . 1 42 42 GLU H H 1 8.205 0.008 . 1 . . . . . 42 GLU HN . 51719 1 196 . 1 . 1 42 42 GLU HA H 1 4.804 0 . 1 . . . . . 42 GLU HA . 51719 1 197 . 1 . 1 42 42 GLU C C 13 176.454 0.019 . 1 . . . . . 42 GLU CO . 51719 1 198 . 1 . 1 42 42 GLU CA C 13 55.315 0.049 . 1 . . . . . 42 GLU CA . 51719 1 199 . 1 . 1 42 42 GLU CB C 13 31.352 0.055 . 1 . . . . . 42 GLU CB . 51719 1 200 . 1 . 1 42 42 GLU N N 15 120.009 0.013 . 1 . . . . . 42 GLU N . 51719 1 201 . 1 . 1 43 43 TRP H H 1 9.307 0.005 . 1 . . . . . 43 TRP HN . 51719 1 202 . 1 . 1 43 43 TRP HA H 1 5.185 0 . 1 . . . . . 43 TRP HA . 51719 1 203 . 1 . 1 43 43 TRP C C 13 176.709 0.066 . 1 . . . . . 43 TRP CO . 51719 1 204 . 1 . 1 43 43 TRP CA C 13 57.884 0.286 . 1 . . . . . 43 TRP CA . 51719 1 205 . 1 . 1 43 43 TRP CB C 13 30.454 0.158 . 1 . . . . . 43 TRP CB . 51719 1 206 . 1 . 1 43 43 TRP N N 15 127.882 0.03 . 1 . . . . . 43 TRP N . 51719 1 207 . 1 . 1 44 44 THR H H 1 9.21 0.004 . 1 . . . . . 44 THR HN . 51719 1 208 . 1 . 1 44 44 THR HA H 1 4.86 0 . 1 . . . . . 44 THR HA . 51719 1 209 . 1 . 1 44 44 THR C C 13 172.736 0 . 1 . . . . . 44 THR CO . 51719 1 210 . 1 . 1 44 44 THR CA C 13 61.087 0 . 1 . . . . . 44 THR CA . 51719 1 211 . 1 . 1 44 44 THR CB C 13 71.82 0 . 1 . . . . . 44 THR CB . 51719 1 212 . 1 . 1 44 44 THR N N 15 115.833 0 . 1 . . . . . 44 THR N . 51719 1 213 . 1 . 1 45 45 TYR C C 13 173.782 0.015 . 1 . . . . . 45 TYR CO . 51719 1 214 . 1 . 1 45 45 TYR CA C 13 56.611 0.153 . 1 . . . . . 45 TYR CA . 51719 1 215 . 1 . 1 45 45 TYR CB C 13 41.162 0.052 . 1 . . . . . 45 TYR CB . 51719 1 216 . 1 . 1 46 46 ASP H H 1 7.806 0.006 . 1 . . . . . 46 ASP HN . 51719 1 217 . 1 . 1 46 46 ASP HA H 1 4.633 0 . 1 . . . . . 46 ASP HA . 51719 1 218 . 1 . 1 46 46 ASP C C 13 175.606 0.605 . 1 . . . . . 46 ASP CO . 51719 1 219 . 1 . 1 46 46 ASP CA C 13 52.26 0.103 . 1 . . . . . 46 ASP CA . 51719 1 220 . 1 . 1 46 46 ASP CB C 13 43.055 0 . 1 . . . . . 46 ASP CB . 51719 1 221 . 1 . 1 46 46 ASP N N 15 127.894 0 . 1 . . . . . 46 ASP N . 51719 1 222 . 1 . 1 47 47 ASP H H 1 8.238 0.004 . 1 . . . . . 47 ASP HN . 51719 1 223 . 1 . 1 47 47 ASP HA H 1 4.589 0 . 1 . . . . . 47 ASP HA . 51719 1 224 . 1 . 1 47 47 ASP C C 13 177.2 0.013 . 1 . . . . . 47 ASP CO . 51719 1 225 . 1 . 1 47 47 ASP CA C 13 54.41 0.103 . 1 . . . . . 47 ASP CA . 51719 1 226 . 1 . 1 47 47 ASP CB C 13 41.111 0.084 . 1 . . . . . 47 ASP CB . 51719 1 227 . 1 . 1 47 47 ASP N N 15 124.181 0 . 1 . . . . . 47 ASP N . 51719 1 228 . 1 . 1 48 48 ALA H H 1 8.482 0.004 . 1 . . . . . 48 ALA HN . 51719 1 229 . 1 . 1 48 48 ALA HA H 1 4.321 0 . 1 . . . . . 48 ALA HA . 51719 1 230 . 1 . 1 48 48 ALA C C 13 179.565 0.385 . 1 . . . . . 48 ALA CO . 51719 1 231 . 1 . 1 48 48 ALA CA C 13 54.909 0.083 . 1 . . . . . 48 ALA CA . 51719 1 232 . 1 . 1 48 48 ALA CB C 13 18.35 0.2 . 1 . . . . . 48 ALA CB . 51719 1 233 . 1 . 1 48 48 ALA N N 15 126.101 0 . 1 . . . . . 48 ALA N . 51719 1 234 . 1 . 1 49 49 THR H H 1 6.982 0.004 . 1 . . . . . 49 THR HN . 51719 1 235 . 1 . 1 49 49 THR HA H 1 4.366 0 . 1 . . . . . 49 THR HA . 51719 1 236 . 1 . 1 49 49 THR C C 13 174.83 0.019 . 1 . . . . . 49 THR CO . 51719 1 237 . 1 . 1 49 49 THR CA C 13 60.784 0.068 . 1 . . . . . 49 THR CA . 51719 1 238 . 1 . 1 49 49 THR CB C 13 70.161 0.025 . 1 . . . . . 49 THR CB . 51719 1 239 . 1 . 1 49 49 THR N N 15 103.282 0 . 1 . . . . . 49 THR N . 51719 1 240 . 1 . 1 50 50 LYS H H 1 7.803 0.004 . 1 . . . . . 50 LYS HN . 51719 1 241 . 1 . 1 50 50 LYS HA H 1 3.942 0 . 1 . . . . . 50 LYS HA . 51719 1 242 . 1 . 1 50 50 LYS C C 13 174.664 0.028 . 1 . . . . . 50 LYS CO . 51719 1 243 . 1 . 1 50 50 LYS CA C 13 56.44 0.137 . 1 . . . . . 50 LYS CA . 51719 1 244 . 1 . 1 50 50 LYS CB C 13 29.508 0.043 . 1 . . . . . 50 LYS CB . 51719 1 245 . 1 . 1 50 50 LYS N N 15 122.002 0 . 1 . . . . . 50 LYS N . 51719 1 246 . 1 . 1 51 51 THR H H 1 7.149 0.004 . 1 . . . . . 51 THR HN . 51719 1 247 . 1 . 1 51 51 THR HA H 1 5.437 0 . 1 . . . . . 51 THR HA . 51719 1 248 . 1 . 1 51 51 THR C C 13 175.146 0.026 . 1 . . . . . 51 THR CO . 51719 1 249 . 1 . 1 51 51 THR CA C 13 60.874 0.133 . 1 . . . . . 51 THR CA . 51719 1 250 . 1 . 1 51 51 THR CB C 13 72.762 0.199 . 1 . . . . . 51 THR CB . 51719 1 251 . 1 . 1 51 51 THR N N 15 109.78 0 . 1 . . . . . 51 THR N . 51719 1 252 . 1 . 1 52 52 PHE H H 1 9.401 0.003 . 1 . . . . . 52 PHE HN . 51719 1 253 . 1 . 1 52 52 PHE HA H 1 5.794 0 . 1 . . . . . 52 PHE HA . 51719 1 254 . 1 . 1 52 52 PHE C C 13 175.285 0.05 . 1 . . . . . 52 PHE CO . 51719 1 255 . 1 . 1 52 52 PHE CA C 13 57.513 0.109 . 1 . . . . . 52 PHE CA . 51719 1 256 . 1 . 1 52 52 PHE CB C 13 43.211 0.161 . 1 . . . . . 52 PHE CB . 51719 1 257 . 1 . 1 52 52 PHE N N 15 124.291 0.019 . 1 . . . . . 52 PHE N . 51719 1 258 . 1 . 1 53 53 THR H H 1 9.031 0.006 . 1 . . . . . 53 THR HN . 51719 1 259 . 1 . 1 53 53 THR HA H 1 5.26 0 . 1 . . . . . 53 THR HA . 51719 1 260 . 1 . 1 53 53 THR C C 13 173.04 0.025 . 1 . . . . . 53 THR CO . 51719 1 261 . 1 . 1 53 53 THR CA C 13 61.546 0.303 . 1 . . . . . 53 THR CA . 51719 1 262 . 1 . 1 53 53 THR CB C 13 71.031 0.07 . 1 . . . . . 53 THR CB . 51719 1 263 . 1 . 1 53 53 THR N N 15 116.007 0 . 1 . . . . . 53 THR N . 51719 1 264 . 1 . 1 54 54 VAL H H 1 8.852 0.004 . 1 . . . . . 54 VAL HN . 51719 1 265 . 1 . 1 54 54 VAL HA H 1 4.5 0 . 1 . . . . . 54 VAL HA . 51719 1 266 . 1 . 1 54 54 VAL C C 13 175.646 0.909 . 1 . . . . . 54 VAL CO . 51719 1 267 . 1 . 1 54 54 VAL CA C 13 58.735 0.396 . 1 . . . . . 54 VAL CA . 51719 1 268 . 1 . 1 54 54 VAL CB C 13 32.672 0.436 . 1 . . . . . 54 VAL CB . 51719 1 269 . 1 . 1 54 54 VAL N N 15 124.982 0 . 1 . . . . . 54 VAL N . 51719 1 270 . 1 . 1 55 55 THR H H 1 8.271 0.005 . 1 . . . . . 55 THR HN . 51719 1 271 . 1 . 1 55 55 THR HA H 1 4.343 0 . 1 . . . . . 55 THR HA . 51719 1 272 . 1 . 1 55 55 THR C C 13 173.601 0.05 . 1 . . . . . 55 THR CO . 51719 1 273 . 1 . 1 55 55 THR CA C 13 61.99 0.231 . 1 . . . . . 55 THR CA . 51719 1 274 . 1 . 1 55 55 THR CB C 13 69.516 0.268 . 1 . . . . . 55 THR CB . 51719 1 275 . 1 . 1 55 55 THR N N 15 118.982 0.049 . 1 . . . . . 55 THR N . 51719 1 276 . 1 . 1 56 56 ALA H H 1 9.306 0.005 . 1 . . . . . 56 ALA HN . 51719 1 277 . 1 . 1 56 56 ALA HA H 1 4.893 0 . 1 . . . . . 56 ALA HA . 51719 1 278 . 1 . 1 56 56 ALA C C 13 175.726 0.025 . 1 . . . . . 56 ALA CO . 51719 1 279 . 1 . 1 56 56 ALA CA C 13 50.753 0.13 . 1 . . . . . 56 ALA CA . 51719 1 280 . 1 . 1 56 56 ALA CB C 13 20.223 0.107 . 1 . . . . . 56 ALA CB . 51719 1 281 . 1 . 1 56 56 ALA N N 15 132.335 0.017 . 1 . . . . . 56 ALA N . 51719 1 282 . 1 . 1 57 57 LYS H H 1 8.781 0.011 . 1 . . . . . 57 LYS HN . 51719 1 283 . 1 . 1 57 57 LYS HA H 1 4.633 0 . 1 . . . . . 57 LYS HA . 51719 1 284 . 1 . 1 57 57 LYS C C 13 176.508 0.013 . 1 . . . . . 57 LYS CO . 51719 1 285 . 1 . 1 57 57 LYS CA C 13 56.593 0.174 . 1 . . . . . 57 LYS CA . 51719 1 286 . 1 . 1 57 57 LYS CB C 13 33.711 0.128 . 1 . . . . . 57 LYS CB . 51719 1 287 . 1 . 1 57 57 LYS N N 15 124.582 0 . 1 . . . . . 57 LYS N . 51719 1 288 . 1 . 1 58 58 ASP H H 1 8.51 0.004 . 1 . . . . . 58 ASP HN . 51719 1 289 . 1 . 1 58 58 ASP HA H 1 4.544 0 . 1 . . . . . 58 ASP HA . 51719 1 290 . 1 . 1 58 58 ASP C C 13 175.626 0.021 . 1 . . . . . 58 ASP CO . 51719 1 291 . 1 . 1 58 58 ASP CA C 13 55.022 0.153 . 1 . . . . . 58 ASP CA . 51719 1 292 . 1 . 1 58 58 ASP CB C 13 40.469 0.085 . 1 . . . . . 58 ASP CB . 51719 1 293 . 1 . 1 58 58 ASP N N 15 122.142 0 . 1 . . . . . 58 ASP N . 51719 1 294 . 1 . 1 59 59 SER H H 1 8.149 0.005 . 1 . . . . . 59 SER HN . 51719 1 295 . 1 . 1 59 59 SER HA H 1 4.656 0 . 1 . . . . . 59 SER HA . 51719 1 296 . 1 . 1 59 59 SER C C 13 174.059 0 . 1 . . . . . 59 SER CO . 51719 1 297 . 1 . 1 59 59 SER CA C 13 57.853 0 . 1 . . . . . 59 SER CA . 51719 1 298 . 1 . 1 59 59 SER CB C 13 65.382 0 . 1 . . . . . 59 SER CB . 51719 1 299 . 1 . 1 59 59 SER N N 15 113.374 0 . 1 . . . . . 59 SER N . 51719 1 300 . 1 . 1 61 61 ALA C C 13 179.176 0.026 . 1 . . . . . 61 ALA CO . 51719 1 301 . 1 . 1 61 61 ALA CA C 13 55.514 0.041 . 1 . . . . . 61 ALA CA . 51719 1 302 . 1 . 1 61 61 ALA CB C 13 18.985 0.164 . 1 . . . . . 61 ALA CB . 51719 1 303 . 1 . 1 62 62 ASP H H 1 9.397 0.004 . 1 . . . . . 62 ASP HN . 51719 1 304 . 1 . 1 62 62 ASP HA H 1 4.321 0 . 1 . . . . . 62 ASP HA . 51719 1 305 . 1 . 1 62 62 ASP C C 13 178.905 0.026 . 1 . . . . . 62 ASP CO . 51719 1 306 . 1 . 1 62 62 ASP CA C 13 57.532 0.016 . 1 . . . . . 62 ASP CA . 51719 1 307 . 1 . 1 62 62 ASP CB C 13 39.952 0.009 . 1 . . . . . 62 ASP CB . 51719 1 308 . 1 . 1 62 62 ASP N N 15 116.525 0.025 . 1 . . . . . 62 ASP N . 51719 1 309 . 1 . 1 63 63 ARG H H 1 7.516 0.006 . 1 . . . . . 63 ARG HN . 51719 1 310 . 1 . 1 63 63 ARG HA H 1 4.232 0 . 1 . . . . . 63 ARG HA . 51719 1 311 . 1 . 1 63 63 ARG C C 13 178.844 0.021 . 1 . . . . . 63 ARG CO . 51719 1 312 . 1 . 1 63 63 ARG CA C 13 58.497 0.127 . 1 . . . . . 63 ARG CA . 51719 1 313 . 1 . 1 63 63 ARG CB C 13 30.331 0.051 . 1 . . . . . 63 ARG CB . 51719 1 314 . 1 . 1 63 63 ARG N N 15 119.112 0 . 1 . . . . . 63 ARG N . 51719 1 315 . 1 . 1 64 64 VAL H H 1 7.63 0.005 . 1 . . . . . 64 VAL HN . 51719 1 316 . 1 . 1 64 64 VAL HA H 1 3.428 0 . 1 . . . . . 64 VAL HA . 51719 1 317 . 1 . 1 64 64 VAL C C 13 177.35 0.025 . 1 . . . . . 64 VAL CO . 51719 1 318 . 1 . 1 64 64 VAL CA C 13 66.613 0.079 . 1 . . . . . 64 VAL CA . 51719 1 319 . 1 . 1 64 64 VAL CB C 13 31.23 0.211 . 1 . . . . . 64 VAL CB . 51719 1 320 . 1 . 1 64 64 VAL N N 15 117.785 0 . 1 . . . . . 64 VAL N . 51719 1 321 . 1 . 1 65 65 ARG H H 1 8.032 0.004 . 1 . . . . . 65 ARG HN . 51719 1 322 . 1 . 1 65 65 ARG C C 13 179.15 0 . 1 . . . . . 65 ARG CO . 51719 1 323 . 1 . 1 65 65 ARG CA C 13 60.215 0.022 . 1 . . . . . 65 ARG CA . 51719 1 324 . 1 . 1 65 65 ARG CB C 13 29.706 0.036 . 1 . . . . . 65 ARG CB . 51719 1 325 . 1 . 1 65 65 ARG N N 15 119.387 0 . 1 . . . . . 65 ARG N . 51719 1 326 . 1 . 1 66 66 GLU H H 1 7.807 0.004 . 1 . . . . . 66 GLU HN . 51719 1 327 . 1 . 1 66 66 GLU HA H 1 3.942 0 . 1 . . . . . 66 GLU HA . 51719 1 328 . 1 . 1 66 66 GLU C C 13 179.052 0 . 1 . . . . . 66 GLU CO . 51719 1 329 . 1 . 1 66 66 GLU CA C 13 59.888 0 . 1 . . . . . 66 GLU CA . 51719 1 330 . 1 . 1 66 66 GLU CB C 13 29.772 0 . 1 . . . . . 66 GLU CB . 51719 1 331 . 1 . 1 66 66 GLU N N 15 120.256 0 . 1 . . . . . 66 GLU N . 51719 1 332 . 1 . 1 67 67 LEU C C 13 177.838 0.019 . 1 . . . . . 67 LEU CO . 51719 1 333 . 1 . 1 67 67 LEU CA C 13 57.693 0.288 . 1 . . . . . 67 LEU CA . 51719 1 334 . 1 . 1 67 67 LEU CB C 13 40.689 0.102 . 1 . . . . . 67 LEU CB . 51719 1 335 . 1 . 1 68 68 ALA H H 1 8.334 0.006 . 1 . . . . . 68 ALA HN . 51719 1 336 . 1 . 1 68 68 ALA HA H 1 4.343 0 . 1 . . . . . 68 ALA HA . 51719 1 337 . 1 . 1 68 68 ALA C C 13 178.559 0.011 . 1 . . . . . 68 ALA CO . 51719 1 338 . 1 . 1 68 68 ALA CA C 13 55.908 0.136 . 1 . . . . . 68 ALA CA . 51719 1 339 . 1 . 1 68 68 ALA CB C 13 18.331 0.184 . 1 . . . . . 68 ALA CB . 51719 1 340 . 1 . 1 68 68 ALA N N 15 120.148 0 . 1 . . . . . 68 ALA N . 51719 1 341 . 1 . 1 69 69 GLN H H 1 7.719 0.004 . 1 . . . . . 69 GLN HN . 51719 1 342 . 1 . 1 69 69 GLN HA H 1 3.942 0 . 1 . . . . . 69 GLN HA . 51719 1 343 . 1 . 1 69 69 GLN C C 13 178.363 0.025 . 1 . . . . . 69 GLN CO . 51719 1 344 . 1 . 1 69 69 GLN CA C 13 58.82 0.152 . 1 . . . . . 69 GLN CA . 51719 1 345 . 1 . 1 69 69 GLN CB C 13 28.042 0.144 . 1 . . . . . 69 GLN CB . 51719 1 346 . 1 . 1 69 69 GLN N N 15 115.332 0 . 1 . . . . . 69 GLN N . 51719 1 347 . 1 . 1 70 70 ARG H H 1 7.689 0.005 . 1 . . . . . 70 ARG HN . 51719 1 348 . 1 . 1 70 70 ARG HA H 1 4.076 0 . 1 . . . . . 70 ARG HA . 51719 1 349 . 1 . 1 70 70 ARG C C 13 179.516 0.629 . 1 . . . . . 70 ARG CO . 51719 1 350 . 1 . 1 70 70 ARG CA C 13 59.345 0.418 . 1 . . . . . 70 ARG CA . 51719 1 351 . 1 . 1 70 70 ARG CB C 13 29.602 0.127 . 1 . . . . . 70 ARG CB . 51719 1 352 . 1 . 1 70 70 ARG N N 15 118.799 0 . 1 . . . . . 70 ARG N . 51719 1 353 . 1 . 1 71 71 LEU H H 1 7.941 0.004 . 1 . . . . . 71 LEU HN . 51719 1 354 . 1 . 1 71 71 LEU HA H 1 4.076 0 . 1 . . . . . 71 LEU HA . 51719 1 355 . 1 . 1 71 71 LEU C C 13 178.243 0.035 . 1 . . . . . 71 LEU CO . 51719 1 356 . 1 . 1 71 71 LEU CA C 13 57.548 0.22 . 1 . . . . . 71 LEU CA . 51719 1 357 . 1 . 1 71 71 LEU CB C 13 41.777 0.505 . 1 . . . . . 71 LEU CB . 51719 1 358 . 1 . 1 71 71 LEU N N 15 120.52 0 . 1 . . . . . 71 LEU N . 51719 1 359 . 1 . 1 72 72 ARG H H 1 7.913 0.004 . 1 . . . . . 72 ARG HN . 51719 1 360 . 1 . 1 72 72 ARG HA H 1 4.343 0 . 1 . . . . . 72 ARG HA . 51719 1 361 . 1 . 1 72 72 ARG C C 13 177.15 0.027 . 1 . . . . . 72 ARG CO . 51719 1 362 . 1 . 1 72 72 ARG CA C 13 58.871 0.144 . 1 . . . . . 72 ARG CA . 51719 1 363 . 1 . 1 72 72 ARG CB C 13 30.551 0.127 . 1 . . . . . 72 ARG CB . 51719 1 364 . 1 . 1 72 72 ARG N N 15 115.48 0 . 1 . . . . . 72 ARG N . 51719 1 365 . 1 . 1 73 73 GLN H H 1 7.037 0.003 . 1 . . . . . 73 GLN HN . 51719 1 366 . 1 . 1 73 73 GLN HA H 1 4.299 0 . 1 . . . . . 73 GLN HA . 51719 1 367 . 1 . 1 73 73 GLN C C 13 176.663 0.016 . 1 . . . . . 73 GLN CO . 51719 1 368 . 1 . 1 73 73 GLN CA C 13 55.479 0.173 . 1 . . . . . 73 GLN CA . 51719 1 369 . 1 . 1 73 73 GLN CB C 13 29.093 0.173 . 1 . . . . . 73 GLN CB . 51719 1 370 . 1 . 1 73 73 GLN N N 15 113.471 0 . 1 . . . . . 73 GLN N . 51719 1 371 . 1 . 1 74 74 ARG H H 1 7.584 0.005 . 1 . . . . . 74 ARG HN . 51719 1 372 . 1 . 1 74 74 ARG HA H 1 4.566 0 . 1 . . . . . 74 ARG HA . 51719 1 373 . 1 . 1 74 74 ARG C C 13 176.044 0 . 1 . . . . . 74 ARG CO . 51719 1 374 . 1 . 1 74 74 ARG CA C 13 52.969 0 . 1 . . . . . 74 ARG CA . 51719 1 375 . 1 . 1 74 74 ARG CB C 13 32.62 0 . 1 . . . . . 74 ARG CB . 51719 1 376 . 1 . 1 74 74 ARG N N 15 120.838 0 . 1 . . . . . 74 ARG N . 51719 1 377 . 1 . 1 78 78 GLU C C 13 176.093 0.071 . 1 . . . . . 78 GLU CO . 51719 1 378 . 1 . 1 78 78 GLU CA C 13 57.599 0.255 . 1 . . . . . 78 GLU CA . 51719 1 379 . 1 . 1 78 78 GLU CB C 13 31.043 0.051 . 1 . . . . . 78 GLU CB . 51719 1 380 . 1 . 1 79 79 ARG H H 1 7.521 0.008 . 1 . . . . . 79 ARG HN . 51719 1 381 . 1 . 1 79 79 ARG HA H 1 4.566 0 . 1 . . . . . 79 ARG HA . 51719 1 382 . 1 . 1 79 79 ARG C C 13 173.641 0.041 . 1 . . . . . 79 ARG CO . 51719 1 383 . 1 . 1 79 79 ARG CA C 13 55.733 0.229 . 1 . . . . . 79 ARG CA . 51719 1 384 . 1 . 1 79 79 ARG CB C 13 33.742 0.099 . 1 . . . . . 79 ARG CB . 51719 1 385 . 1 . 1 79 79 ARG N N 15 115.872 0 . 1 . . . . . 79 ARG N . 51719 1 386 . 1 . 1 80 80 VAL H H 1 8.887 0.004 . 1 . . . . . 80 VAL HN . 51719 1 387 . 1 . 1 80 80 VAL HA H 1 5.057 0 . 1 . . . . . 80 VAL HA . 51719 1 388 . 1 . 1 80 80 VAL C C 13 174.725 0.034 . 1 . . . . . 80 VAL CO . 51719 1 389 . 1 . 1 80 80 VAL CA C 13 61.019 0.033 . 1 . . . . . 80 VAL CA . 51719 1 390 . 1 . 1 80 80 VAL CB C 13 34.486 0.098 . 1 . . . . . 80 VAL CB . 51719 1 391 . 1 . 1 80 80 VAL N N 15 122.354 0 . 1 . . . . . 80 VAL N . 51719 1 392 . 1 . 1 81 81 GLU H H 1 8.929 0.004 . 1 . . . . . 81 GLU HN . 51719 1 393 . 1 . 1 81 81 GLU HA H 1 4.79 0 . 1 . . . . . 81 GLU HA . 51719 1 394 . 1 . 1 81 81 GLU C C 13 174.605 0.064 . 1 . . . . . 81 GLU CO . 51719 1 395 . 1 . 1 81 81 GLU CA C 13 54.444 0.202 . 1 . . . . . 81 GLU CA . 51719 1 396 . 1 . 1 81 81 GLU CB C 13 33.568 0.107 . 1 . . . . . 81 GLU CB . 51719 1 397 . 1 . 1 81 81 GLU N N 15 127.413 0.007 . 1 . . . . . 81 GLU N . 51719 1 398 . 1 . 1 82 82 ILE H H 1 8.675 0.005 . 1 . . . . . 82 ILE HN . 51719 1 399 . 1 . 1 82 82 ILE HA H 1 4.901 0 . 1 . . . . . 82 ILE HA . 51719 1 400 . 1 . 1 82 82 ILE C C 13 175.927 0.021 . 1 . . . . . 82 ILE CO . 51719 1 401 . 1 . 1 82 82 ILE CA C 13 60.374 0.395 . 1 . . . . . 82 ILE CA . 51719 1 402 . 1 . 1 82 82 ILE CB C 13 40.376 0.132 . 1 . . . . . 82 ILE CB . 51719 1 403 . 1 . 1 82 82 ILE N N 15 122.819 0.027 . 1 . . . . . 82 ILE N . 51719 1 404 . 1 . 1 83 83 THR H H 1 9.07 0.005 . 1 . . . . . 83 THR HN . 51719 1 405 . 1 . 1 83 83 THR HA H 1 4.79 0 . 1 . . . . . 83 THR HA . 51719 1 406 . 1 . 1 83 83 THR C C 13 172.639 0.05 . 1 . . . . . 83 THR CO . 51719 1 407 . 1 . 1 83 83 THR CA C 13 60.538 0.105 . 1 . . . . . 83 THR CA . 51719 1 408 . 1 . 1 83 83 THR CB C 13 71.571 0.113 . 1 . . . . . 83 THR CB . 51719 1 409 . 1 . 1 83 83 THR N N 15 121.243 0.007 . 1 . . . . . 83 THR N . 51719 1 410 . 1 . 1 84 84 GLU H H 1 8.599 0.007 . 1 . . . . . 84 GLU HN . 51719 1 411 . 1 . 1 84 84 GLU HA H 1 4.5 0 . 1 . . . . . 84 GLU HA . 51719 1 412 . 1 . 1 84 84 GLU C C 13 175.928 0.034 . 1 . . . . . 84 GLU CO . 51719 1 413 . 1 . 1 84 84 GLU CA C 13 55.812 0.294 . 1 . . . . . 84 GLU CA . 51719 1 414 . 1 . 1 84 84 GLU CB C 13 31.082 0.222 . 1 . . . . . 84 GLU CB . 51719 1 415 . 1 . 1 84 84 GLU N N 15 124.732 0 . 1 . . . . . 84 GLU N . 51719 1 416 . 1 . 1 85 85 VAL H H 1 8.288 0.004 . 1 . . . . . 85 VAL HN . 51719 1 417 . 1 . 1 85 85 VAL HA H 1 4.187 0 . 1 . . . . . 85 VAL HA . 51719 1 418 . 1 . 1 85 85 VAL C C 13 175.877 0.013 . 1 . . . . . 85 VAL CO . 51719 1 419 . 1 . 1 85 85 VAL CA C 13 61.834 0.147 . 1 . . . . . 85 VAL CA . 51719 1 420 . 1 . 1 85 85 VAL CB C 13 32.902 0.043 . 1 . . . . . 85 VAL CB . 51719 1 421 . 1 . 1 85 85 VAL N N 15 125.181 0 . 1 . . . . . 85 VAL N . 51719 1 422 . 1 . 1 86 86 THR H H 1 8.346 0.006 . 1 . . . . . 86 THR HN . 51719 1 423 . 1 . 1 86 86 THR HA H 1 4.321 0 . 1 . . . . . 86 THR HA . 51719 1 424 . 1 . 1 86 86 THR C C 13 173.681 0.013 . 1 . . . . . 86 THR CO . 51719 1 425 . 1 . 1 86 86 THR CA C 13 61.692 0.325 . 1 . . . . . 86 THR CA . 51719 1 426 . 1 . 1 86 86 THR CB C 13 69.801 0.082 . 1 . . . . . 86 THR CB . 51719 1 427 . 1 . 1 86 86 THR N N 15 120.482 0 . 1 . . . . . 86 THR N . 51719 1 428 . 1 . 1 87 87 GLU H H 1 7.965 0.004 . 1 . . . . . 87 GLU HN . 51719 1 429 . 1 . 1 87 87 GLU HA H 1 4.12 0 . 1 . . . . . 87 GLU HA . 51719 1 430 . 1 . 1 87 87 GLU C C 13 180.856 0 . 1 . . . . . 87 GLU CO . 51719 1 431 . 1 . 1 87 87 GLU CA C 13 58.196 0 . 1 . . . . . 87 GLU CA . 51719 1 432 . 1 . 1 87 87 GLU CB C 13 31.29 0 . 1 . . . . . 87 GLU CB . 51719 1 433 . 1 . 1 87 87 GLU N N 15 128.399 0 . 1 . . . . . 87 GLU N . 51719 1 stop_ save_