data_31136 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31136 _Entry.Title ; Solution NMR structure of de novo designed protein F3 parent ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-01-11 _Entry.Accession_date 2024-01-11 _Entry.Last_release_date 2024-01-22 _Entry.Original_release_date 2024-01-22 _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 NMR' _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 A. McShan A. C. . . 31136 2 M. Simma M. K. . . 31136 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 31136 'de novo design' . 31136 fold-switching . 31136 'machine learning' . 31136 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31136 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 278 31136 '15N chemical shifts' 95 31136 '1H chemical shifts' 95 31136 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 1 . . 2024-08-02 . original BMRB . 31136 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8VL3 'BMRB Entry Tracking System' 31136 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31136 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution NMR structure of de novo designed protein F3 parent ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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 A. McShan A. C. . . 31136 1 2 M. Simma M. K. . . 31136 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31136 _Assembly.ID 1 _Assembly.Name 'De novo designed protein F3 parent' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 31136 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31136 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DERKKELVAQLKEEGFSERD IAEILGKISQGYSLIELERL NNAIIIILRKETEIIILVAK GEKKRILSLRGMSKKEIKKK LREAGLDEKEIEKVLRLLEK EGSHHWGSHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 114 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13330.564 _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 . ASP . 31136 1 2 . GLU . 31136 1 3 . ARG . 31136 1 4 . LYS . 31136 1 5 . LYS . 31136 1 6 . GLU . 31136 1 7 . LEU . 31136 1 8 . VAL . 31136 1 9 . ALA . 31136 1 10 . GLN . 31136 1 11 . LEU . 31136 1 12 . LYS . 31136 1 13 . GLU . 31136 1 14 . GLU . 31136 1 15 . GLY . 31136 1 16 . PHE . 31136 1 17 . SER . 31136 1 18 . GLU . 31136 1 19 . ARG . 31136 1 20 . ASP . 31136 1 21 . ILE . 31136 1 22 . ALA . 31136 1 23 . GLU . 31136 1 24 . ILE . 31136 1 25 . LEU . 31136 1 26 . GLY . 31136 1 27 . LYS . 31136 1 28 . ILE . 31136 1 29 . SER . 31136 1 30 . GLN . 31136 1 31 . GLY . 31136 1 32 . TYR . 31136 1 33 . SER . 31136 1 34 . LEU . 31136 1 35 . ILE . 31136 1 36 . GLU . 31136 1 37 . LEU . 31136 1 38 . GLU . 31136 1 39 . ARG . 31136 1 40 . LEU . 31136 1 41 . ASN . 31136 1 42 . ASN . 31136 1 43 . ALA . 31136 1 44 . ILE . 31136 1 45 . ILE . 31136 1 46 . ILE . 31136 1 47 . ILE . 31136 1 48 . LEU . 31136 1 49 . ARG . 31136 1 50 . LYS . 31136 1 51 . GLU . 31136 1 52 . THR . 31136 1 53 . GLU . 31136 1 54 . ILE . 31136 1 55 . ILE . 31136 1 56 . ILE . 31136 1 57 . LEU . 31136 1 58 . VAL . 31136 1 59 . ALA . 31136 1 60 . LYS . 31136 1 61 . GLY . 31136 1 62 . GLU . 31136 1 63 . LYS . 31136 1 64 . LYS . 31136 1 65 . ARG . 31136 1 66 . ILE . 31136 1 67 . LEU . 31136 1 68 . SER . 31136 1 69 . LEU . 31136 1 70 . ARG . 31136 1 71 . GLY . 31136 1 72 . MET . 31136 1 73 . SER . 31136 1 74 . LYS . 31136 1 75 . LYS . 31136 1 76 . GLU . 31136 1 77 . ILE . 31136 1 78 . LYS . 31136 1 79 . LYS . 31136 1 80 . LYS . 31136 1 81 . LEU . 31136 1 82 . ARG . 31136 1 83 . GLU . 31136 1 84 . ALA . 31136 1 85 . GLY . 31136 1 86 . LEU . 31136 1 87 . ASP . 31136 1 88 . GLU . 31136 1 89 . LYS . 31136 1 90 . GLU . 31136 1 91 . ILE . 31136 1 92 . GLU . 31136 1 93 . LYS . 31136 1 94 . VAL . 31136 1 95 . LEU . 31136 1 96 . ARG . 31136 1 97 . LEU . 31136 1 98 . LEU . 31136 1 99 . GLU . 31136 1 100 . LYS . 31136 1 101 . GLU . 31136 1 102 . GLY . 31136 1 103 . SER . 31136 1 104 . HIS . 31136 1 105 . HIS . 31136 1 106 . TRP . 31136 1 107 . GLY . 31136 1 108 . SER . 31136 1 109 . HIS . 31136 1 110 . HIS . 31136 1 111 . HIS . 31136 1 112 . HIS . 31136 1 113 . HIS . 31136 1 114 . HIS . 31136 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 . ASP 1 1 31136 1 . GLU 2 2 31136 1 . ARG 3 3 31136 1 . LYS 4 4 31136 1 . LYS 5 5 31136 1 . GLU 6 6 31136 1 . LEU 7 7 31136 1 . VAL 8 8 31136 1 . ALA 9 9 31136 1 . GLN 10 10 31136 1 . LEU 11 11 31136 1 . LYS 12 12 31136 1 . GLU 13 13 31136 1 . GLU 14 14 31136 1 . GLY 15 15 31136 1 . PHE 16 16 31136 1 . SER 17 17 31136 1 . GLU 18 18 31136 1 . ARG 19 19 31136 1 . ASP 20 20 31136 1 . ILE 21 21 31136 1 . ALA 22 22 31136 1 . GLU 23 23 31136 1 . ILE 24 24 31136 1 . LEU 25 25 31136 1 . GLY 26 26 31136 1 . LYS 27 27 31136 1 . ILE 28 28 31136 1 . SER 29 29 31136 1 . GLN 30 30 31136 1 . GLY 31 31 31136 1 . TYR 32 32 31136 1 . SER 33 33 31136 1 . LEU 34 34 31136 1 . ILE 35 35 31136 1 . GLU 36 36 31136 1 . LEU 37 37 31136 1 . GLU 38 38 31136 1 . ARG 39 39 31136 1 . LEU 40 40 31136 1 . ASN 41 41 31136 1 . ASN 42 42 31136 1 . ALA 43 43 31136 1 . ILE 44 44 31136 1 . ILE 45 45 31136 1 . ILE 46 46 31136 1 . ILE 47 47 31136 1 . LEU 48 48 31136 1 . ARG 49 49 31136 1 . LYS 50 50 31136 1 . GLU 51 51 31136 1 . THR 52 52 31136 1 . GLU 53 53 31136 1 . ILE 54 54 31136 1 . ILE 55 55 31136 1 . ILE 56 56 31136 1 . LEU 57 57 31136 1 . VAL 58 58 31136 1 . ALA 59 59 31136 1 . LYS 60 60 31136 1 . GLY 61 61 31136 1 . GLU 62 62 31136 1 . LYS 63 63 31136 1 . LYS 64 64 31136 1 . ARG 65 65 31136 1 . ILE 66 66 31136 1 . LEU 67 67 31136 1 . SER 68 68 31136 1 . LEU 69 69 31136 1 . ARG 70 70 31136 1 . GLY 71 71 31136 1 . MET 72 72 31136 1 . SER 73 73 31136 1 . LYS 74 74 31136 1 . LYS 75 75 31136 1 . GLU 76 76 31136 1 . ILE 77 77 31136 1 . LYS 78 78 31136 1 . LYS 79 79 31136 1 . LYS 80 80 31136 1 . LEU 81 81 31136 1 . ARG 82 82 31136 1 . GLU 83 83 31136 1 . ALA 84 84 31136 1 . GLY 85 85 31136 1 . LEU 86 86 31136 1 . ASP 87 87 31136 1 . GLU 88 88 31136 1 . LYS 89 89 31136 1 . GLU 90 90 31136 1 . ILE 91 91 31136 1 . GLU 92 92 31136 1 . LYS 93 93 31136 1 . VAL 94 94 31136 1 . LEU 95 95 31136 1 . ARG 96 96 31136 1 . LEU 97 97 31136 1 . LEU 98 98 31136 1 . GLU 99 99 31136 1 . LYS 100 100 31136 1 . GLU 101 101 31136 1 . GLY 102 102 31136 1 . SER 103 103 31136 1 . HIS 104 104 31136 1 . HIS 105 105 31136 1 . TRP 106 106 31136 1 . GLY 107 107 31136 1 . SER 108 108 31136 1 . HIS 109 109 31136 1 . HIS 110 110 31136 1 . HIS 111 111 31136 1 . HIS 112 112 31136 1 . HIS 113 113 31136 1 . HIS 114 114 31136 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 31136 _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 . 32630 . . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 31136 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 31136 _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 BL21(DE3)' . . 469008 . . . . . . . . . . . . 31136 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31136 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1056.00 uM [U-13C; U-15N] 312 parent, 100 mM NaCl, 20 mM sodium phosphate, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '312 parent' '[U-13C; U-15N]' . . 1 $entity_1 . . 1056.00 . . uM . . . . 31136 1 2 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 31136 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 31136 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 31136 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 31136 1 pH 6.5 . pH 31136 1 pressure 1 . atm 31136 1 temperature 310.15 . K 31136 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31136 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 31136 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31136 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31136 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 31136 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31136 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31136 _Software.ID 3 _Software.Type . _Software.Name CS-ROSETTA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Vernon, Baker and Bax' . . 31136 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31136 3 'structure calculation' . 31136 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31136 _Software.ID 4 _Software.Type . _Software.Name TALOS-N _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bax . . 31136 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31136 4 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 31136 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details '3 mm probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31136 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III HD' . 800 . . . 31136 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 31136 _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 . . . . . . . . . . . . . . . . . 31136 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31136 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31136 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31136 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31136 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31136 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 31136 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.000 internal indirect 0.251449530 . . . . . 31136 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31136 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31136 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 31136 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 31136 1 2 '3D HNCA' . . . 31136 1 3 '3D HNCACB' . . . 31136 1 4 '3D HNCO' . . . 31136 1 5 '3D CBCA(CO)NH' . . . 31136 1 6 '3D 1H-15N NOESY' . . . 31136 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ASP H H 1 8.388 . . . . . . . A 1 ASP H1 . 31136 1 2 . 1 . 1 1 1 ASP C C 13 177.079 . . . . . . . A 1 ASP C . 31136 1 3 . 1 . 1 1 1 ASP CA C 13 54.903 . . . . . . . A 1 ASP CA . 31136 1 4 . 1 . 1 1 1 ASP CB C 13 41.080 . . . . . . . A 1 ASP CB . 31136 1 5 . 1 . 1 1 1 ASP N N 15 120.681 . . . . . . . A 1 ASP N . 31136 1 6 . 1 . 1 2 2 GLU H H 1 8.618 . . . . . . . A 2 GLU H . 31136 1 7 . 1 . 1 2 2 GLU C C 13 177.779 . . . . . . . A 2 GLU C . 31136 1 8 . 1 . 1 2 2 GLU CA C 13 58.575 . . . . . . . A 2 GLU CA . 31136 1 9 . 1 . 1 2 2 GLU CB C 13 29.405 . . . . . . . A 2 GLU CB . 31136 1 10 . 1 . 1 2 2 GLU N N 15 121.889 . . . . . . . A 2 GLU N . 31136 1 11 . 1 . 1 3 3 ARG H H 1 8.214 . . . . . . . A 3 ARG H . 31136 1 12 . 1 . 1 3 3 ARG C C 13 177.848 . . . . . . . A 3 ARG C . 31136 1 13 . 1 . 1 3 3 ARG CA C 13 57.550 . . . . . . . A 3 ARG CA . 31136 1 14 . 1 . 1 3 3 ARG CB C 13 29.766 . . . . . . . A 3 ARG CB . 31136 1 15 . 1 . 1 3 3 ARG N N 15 119.851 . . . . . . . A 3 ARG N . 31136 1 16 . 1 . 1 4 4 LYS H H 1 7.964 . . . . . . . A 4 LYS H . 31136 1 17 . 1 . 1 4 4 LYS C C 13 177.319 . . . . . . . A 4 LYS C . 31136 1 18 . 1 . 1 4 4 LYS CA C 13 58.729 . . . . . . . A 4 LYS CA . 31136 1 19 . 1 . 1 4 4 LYS CB C 13 32.356 . . . . . . . A 4 LYS CB . 31136 1 20 . 1 . 1 4 4 LYS N N 15 120.471 . . . . . . . A 4 LYS N . 31136 1 21 . 1 . 1 5 5 LYS H H 1 7.951 . . . . . . . A 5 LYS H . 31136 1 22 . 1 . 1 5 5 LYS C C 13 178.715 . . . . . . . A 5 LYS C . 31136 1 23 . 1 . 1 5 5 LYS CA C 13 58.882 . . . . . . . A 5 LYS CA . 31136 1 24 . 1 . 1 5 5 LYS CB C 13 32.552 . . . . . . . A 5 LYS CB . 31136 1 25 . 1 . 1 5 5 LYS N N 15 119.415 . . . . . . . A 5 LYS N . 31136 1 26 . 1 . 1 6 6 GLU H H 1 8.169 . . . . . . . A 6 GLU H . 31136 1 27 . 1 . 1 6 6 GLU C C 13 178.171 . . . . . . . A 6 GLU C . 31136 1 28 . 1 . 1 6 6 GLU CA C 13 58.493 . . . . . . . A 6 GLU CA . 31136 1 29 . 1 . 1 6 6 GLU CB C 13 29.647 . . . . . . . A 6 GLU CB . 31136 1 30 . 1 . 1 6 6 GLU N N 15 120.857 . . . . . . . A 6 GLU N . 31136 1 31 . 1 . 1 7 7 LEU H H 1 7.998 . . . . . . . A 7 LEU H . 31136 1 32 . 1 . 1 7 7 LEU C C 13 178.268 . . . . . . . A 7 LEU C . 31136 1 33 . 1 . 1 7 7 LEU CA C 13 58.372 . . . . . . . A 7 LEU CA . 31136 1 34 . 1 . 1 7 7 LEU CB C 13 41.727 . . . . . . . A 7 LEU CB . 31136 1 35 . 1 . 1 7 7 LEU N N 15 122.187 . . . . . . . A 7 LEU N . 31136 1 36 . 1 . 1 8 8 VAL H H 1 8.222 . . . . . . . A 8 VAL H . 31136 1 37 . 1 . 1 8 8 VAL C C 13 177.303 . . . . . . . A 8 VAL C . 31136 1 38 . 1 . 1 8 8 VAL CA C 13 67.698 . . . . . . . A 8 VAL CA . 31136 1 39 . 1 . 1 8 8 VAL CB C 13 31.430 . . . . . . . A 8 VAL CB . 31136 1 40 . 1 . 1 8 8 VAL N N 15 117.498 . . . . . . . A 8 VAL N . 31136 1 41 . 1 . 1 9 9 ALA H H 1 7.536 . . . . . . . A 9 ALA H . 31136 1 42 . 1 . 1 9 9 ALA C C 13 180.710 . . . . . . . A 9 ALA C . 31136 1 43 . 1 . 1 9 9 ALA CA C 13 55.349 . . . . . . . A 9 ALA CA . 31136 1 44 . 1 . 1 9 9 ALA CB C 13 18.104 . . . . . . . A 9 ALA CB . 31136 1 45 . 1 . 1 9 9 ALA N N 15 120.046 . . . . . . . A 9 ALA N . 31136 1 46 . 1 . 1 10 10 GLN H H 1 8.012 . . . . . . . A 10 GLN H . 31136 1 47 . 1 . 1 10 10 GLN C C 13 178.574 . . . . . . . A 10 GLN C . 31136 1 48 . 1 . 1 10 10 GLN CA C 13 59.031 . . . . . . . A 10 GLN CA . 31136 1 49 . 1 . 1 10 10 GLN CB C 13 28.567 . . . . . . . A 10 GLN CB . 31136 1 50 . 1 . 1 10 10 GLN N N 15 118.320 . . . . . . . A 10 GLN N . 31136 1 51 . 1 . 1 11 11 LEU H H 1 8.419 . . . . . . . A 11 LEU H . 31136 1 52 . 1 . 1 11 11 LEU C C 13 179.826 . . . . . . . A 11 LEU C . 31136 1 53 . 1 . 1 11 11 LEU CA C 13 57.821 . . . . . . . A 11 LEU CA . 31136 1 54 . 1 . 1 11 11 LEU CB C 13 40.868 . . . . . . . A 11 LEU CB . 31136 1 55 . 1 . 1 11 11 LEU N N 15 117.893 . . . . . . . A 11 LEU N . 31136 1 56 . 1 . 1 12 12 LYS H H 1 8.480 . . . . . . . A 12 LYS H . 31136 1 57 . 1 . 1 12 12 LYS C C 13 176.588 . . . . . . . A 12 LYS C . 31136 1 58 . 1 . 1 12 12 LYS CA C 13 60.043 . . . . . . . A 12 LYS CA . 31136 1 59 . 1 . 1 12 12 LYS CB C 13 32.201 . . . . . . . A 12 LYS CB . 31136 1 60 . 1 . 1 12 12 LYS N N 15 120.359 . . . . . . . A 12 LYS N . 31136 1 61 . 1 . 1 13 13 GLU H H 1 7.993 . . . . . . . A 13 GLU H . 31136 1 62 . 1 . 1 13 13 GLU C C 13 178.243 . . . . . . . A 13 GLU C . 31136 1 63 . 1 . 1 13 13 GLU CA C 13 59.117 . . . . . . . A 13 GLU CA . 31136 1 64 . 1 . 1 13 13 GLU CB C 13 29.286 . . . . . . . A 13 GLU CB . 31136 1 65 . 1 . 1 13 13 GLU N N 15 121.252 . . . . . . . A 13 GLU N . 31136 1 66 . 1 . 1 14 14 GLU H H 1 7.600 . . . . . . . A 14 GLU H . 31136 1 67 . 1 . 1 14 14 GLU C C 13 176.553 . . . . . . . A 14 GLU C . 31136 1 68 . 1 . 1 14 14 GLU CA C 13 55.630 . . . . . . . A 14 GLU CA . 31136 1 69 . 1 . 1 14 14 GLU CB C 13 29.240 . . . . . . . A 14 GLU CB . 31136 1 70 . 1 . 1 14 14 GLU N N 15 115.493 . . . . . . . A 14 GLU N . 31136 1 71 . 1 . 1 15 15 GLY H H 1 7.689 . . . . . . . A 15 GLY H . 31136 1 72 . 1 . 1 15 15 GLY C C 13 175.361 . . . . . . . A 15 GLY C . 31136 1 73 . 1 . 1 15 15 GLY CA C 13 45.655 . . . . . . . A 15 GLY CA . 31136 1 74 . 1 . 1 15 15 GLY N N 15 104.944 . . . . . . . A 15 GLY N . 31136 1 75 . 1 . 1 16 16 PHE H H 1 7.868 . . . . . . . A 16 PHE H . 31136 1 76 . 1 . 1 16 16 PHE C C 13 175.574 . . . . . . . A 16 PHE C . 31136 1 77 . 1 . 1 16 16 PHE CA C 13 59.087 . . . . . . . A 16 PHE CA . 31136 1 78 . 1 . 1 16 16 PHE CB C 13 38.913 . . . . . . . A 16 PHE CB . 31136 1 79 . 1 . 1 16 16 PHE N N 15 119.985 . . . . . . . A 16 PHE N . 31136 1 80 . 1 . 1 17 17 SER H H 1 9.376 . . . . . . . A 17 SER H . 31136 1 81 . 1 . 1 17 17 SER C C 13 174.905 . . . . . . . A 17 SER C . 31136 1 82 . 1 . 1 17 17 SER CA C 13 57.135 . . . . . . . A 17 SER CA . 31136 1 83 . 1 . 1 17 17 SER CB C 13 65.781 . . . . . . . A 17 SER CB . 31136 1 84 . 1 . 1 17 17 SER N N 15 118.873 . . . . . . . A 17 SER N . 31136 1 85 . 1 . 1 18 18 GLU H H 1 8.956 . . . . . . . A 18 GLU H . 31136 1 86 . 1 . 1 18 18 GLU CA C 13 59.784 . . . . . . . A 18 GLU CA . 31136 1 87 . 1 . 1 18 18 GLU CB C 13 29.144 . . . . . . . A 18 GLU CB . 31136 1 88 . 1 . 1 18 18 GLU N N 15 120.537 . . . . . . . A 18 GLU N . 31136 1 89 . 1 . 1 19 19 ARG C C 13 178.505 . . . . . . . A 19 ARG C . 31136 1 90 . 1 . 1 20 20 ASP H H 1 7.735 . . . . . . . A 20 ASP H . 31136 1 91 . 1 . 1 20 20 ASP C C 13 178.841 . . . . . . . A 20 ASP C . 31136 1 92 . 1 . 1 20 20 ASP CA C 13 57.558 . . . . . . . A 20 ASP CA . 31136 1 93 . 1 . 1 20 20 ASP CB C 13 41.099 . . . . . . . A 20 ASP CB . 31136 1 94 . 1 . 1 20 20 ASP N N 15 121.289 . . . . . . . A 20 ASP N . 31136 1 95 . 1 . 1 21 21 ILE H H 1 8.421 . . . . . . . A 21 ILE H . 31136 1 96 . 1 . 1 21 21 ILE C C 13 177.248 . . . . . . . A 21 ILE C . 31136 1 97 . 1 . 1 21 21 ILE CA C 13 57.614 . . . . . . . A 21 ILE CA . 31136 1 98 . 1 . 1 21 21 ILE CB C 13 38.142 . . . . . . . A 21 ILE CB . 31136 1 99 . 1 . 1 21 21 ILE N N 15 119.866 . . . . . . . A 21 ILE N . 31136 1 100 . 1 . 1 22 22 ALA H H 1 8.094 . . . . . . . A 22 ALA H . 31136 1 101 . 1 . 1 22 22 ALA C C 13 181.261 . . . . . . . A 22 ALA C . 31136 1 102 . 1 . 1 22 22 ALA CA C 13 55.370 . . . . . . . A 22 ALA CA . 31136 1 103 . 1 . 1 22 22 ALA CB C 13 17.775 . . . . . . . A 22 ALA CB . 31136 1 104 . 1 . 1 22 22 ALA N N 15 121.440 . . . . . . . A 22 ALA N . 31136 1 105 . 1 . 1 23 23 GLU H H 1 7.765 . . . . . . . A 23 GLU H . 31136 1 106 . 1 . 1 23 23 GLU C C 13 179.470 . . . . . . . A 23 GLU C . 31136 1 107 . 1 . 1 23 23 GLU CA C 13 59.293 . . . . . . . A 23 GLU CA . 31136 1 108 . 1 . 1 23 23 GLU CB C 13 29.382 . . . . . . . A 23 GLU CB . 31136 1 109 . 1 . 1 23 23 GLU N N 15 119.250 . . . . . . . A 23 GLU N . 31136 1 110 . 1 . 1 24 24 ILE H H 1 7.790 . . . . . . . A 24 ILE H . 31136 1 111 . 1 . 1 24 24 ILE C C 13 177.865 . . . . . . . A 24 ILE C . 31136 1 112 . 1 . 1 24 24 ILE CA C 13 65.056 . . . . . . . A 24 ILE CA . 31136 1 113 . 1 . 1 24 24 ILE CB C 13 37.567 . . . . . . . A 24 ILE CB . 31136 1 114 . 1 . 1 24 24 ILE N N 15 120.926 . . . . . . . A 24 ILE N . 31136 1 115 . 1 . 1 25 25 LEU H H 1 8.824 . . . . . . . A 25 LEU H . 31136 1 116 . 1 . 1 25 25 LEU C C 13 180.548 . . . . . . . A 25 LEU C . 31136 1 117 . 1 . 1 25 25 LEU CA C 13 57.890 . . . . . . . A 25 LEU CA . 31136 1 118 . 1 . 1 25 25 LEU CB C 13 40.397 . . . . . . . A 25 LEU CB . 31136 1 119 . 1 . 1 25 25 LEU N N 15 119.510 . . . . . . . A 25 LEU N . 31136 1 120 . 1 . 1 26 26 GLY H H 1 8.226 . . . . . . . A 26 GLY H . 31136 1 121 . 1 . 1 26 26 GLY C C 13 176.609 . . . . . . . A 26 GLY C . 31136 1 122 . 1 . 1 26 26 GLY CA C 13 46.880 . . . . . . . A 26 GLY CA . 31136 1 123 . 1 . 1 26 26 GLY N N 15 108.306 . . . . . . . A 26 GLY N . 31136 1 124 . 1 . 1 27 27 LYS H H 1 7.531 . . . . . . . A 27 LYS H . 31136 1 125 . 1 . 1 27 27 LYS C C 13 179.625 . . . . . . . A 27 LYS C . 31136 1 126 . 1 . 1 27 27 LYS CA C 13 58.375 . . . . . . . A 27 LYS CA . 31136 1 127 . 1 . 1 27 27 LYS CB C 13 29.752 . . . . . . . A 27 LYS CB . 31136 1 128 . 1 . 1 27 27 LYS N N 15 120.628 . . . . . . . A 27 LYS N . 31136 1 129 . 1 . 1 28 28 ILE H H 1 8.016 . . . . . . . A 28 ILE H . 31136 1 130 . 1 . 1 28 28 ILE C C 13 180.578 . . . . . . . A 28 ILE C . 31136 1 131 . 1 . 1 28 28 ILE CA C 13 64.216 . . . . . . . A 28 ILE CA . 31136 1 132 . 1 . 1 28 28 ILE CB C 13 37.667 . . . . . . . A 28 ILE CB . 31136 1 133 . 1 . 1 28 28 ILE N N 15 122.399 . . . . . . . A 28 ILE N . 31136 1 134 . 1 . 1 29 29 SER H H 1 8.398 . . . . . . . A 29 SER H . 31136 1 135 . 1 . 1 29 29 SER C C 13 175.321 . . . . . . . A 29 SER C . 31136 1 136 . 1 . 1 29 29 SER CA C 13 61.491 . . . . . . . A 29 SER CA . 31136 1 137 . 1 . 1 29 29 SER CB C 13 63.118 . . . . . . . A 29 SER CB . 31136 1 138 . 1 . 1 29 29 SER N N 15 117.238 . . . . . . . A 29 SER N . 31136 1 139 . 1 . 1 30 30 GLN H H 1 7.565 . . . . . . . A 30 GLN H . 31136 1 140 . 1 . 1 30 30 GLN C C 13 175.680 . . . . . . . A 30 GLN C . 31136 1 141 . 1 . 1 30 30 GLN CA C 13 56.062 . . . . . . . A 30 GLN CA . 31136 1 142 . 1 . 1 30 30 GLN CB C 13 29.166 . . . . . . . A 30 GLN CB . 31136 1 143 . 1 . 1 30 30 GLN N N 15 119.138 . . . . . . . A 30 GLN N . 31136 1 144 . 1 . 1 31 31 GLY H H 1 7.989 . . . . . . . A 31 GLY H . 31136 1 145 . 1 . 1 31 31 GLY C C 13 174.872 . . . . . . . A 31 GLY C . 31136 1 146 . 1 . 1 31 31 GLY CA C 13 45.289 . . . . . . . A 31 GLY CA . 31136 1 147 . 1 . 1 31 31 GLY N N 15 105.888 . . . . . . . A 31 GLY N . 31136 1 148 . 1 . 1 32 32 TYR H H 1 7.887 . . . . . . . A 32 TYR H . 31136 1 149 . 1 . 1 32 32 TYR C C 13 175.034 . . . . . . . A 32 TYR C . 31136 1 150 . 1 . 1 32 32 TYR CA C 13 58.430 . . . . . . . A 32 TYR CA . 31136 1 151 . 1 . 1 32 32 TYR CB C 13 38.554 . . . . . . . A 32 TYR CB . 31136 1 152 . 1 . 1 32 32 TYR N N 15 119.561 . . . . . . . A 32 TYR N . 31136 1 153 . 1 . 1 33 33 SER H H 1 8.882 . . . . . . . A 33 SER H . 31136 1 154 . 1 . 1 33 33 SER C C 13 173.806 . . . . . . . A 33 SER C . 31136 1 155 . 1 . 1 33 33 SER CA C 13 57.469 . . . . . . . A 33 SER CA . 31136 1 156 . 1 . 1 33 33 SER CB C 13 64.893 . . . . . . . A 33 SER CB . 31136 1 157 . 1 . 1 33 33 SER N N 15 116.017 . . . . . . . A 33 SER N . 31136 1 158 . 1 . 1 34 34 LEU H H 1 8.809 . . . . . . . A 34 LEU H . 31136 1 159 . 1 . 1 34 34 LEU C C 13 175.796 . . . . . . . A 34 LEU C . 31136 1 160 . 1 . 1 34 34 LEU CA C 13 56.078 . . . . . . . A 34 LEU CA . 31136 1 161 . 1 . 1 34 34 LEU CB C 13 42.029 . . . . . . . A 34 LEU CB . 31136 1 162 . 1 . 1 34 34 LEU N N 15 126.888 . . . . . . . A 34 LEU N . 31136 1 163 . 1 . 1 35 35 ILE H H 1 8.899 . . . . . . . A 35 ILE H . 31136 1 164 . 1 . 1 35 35 ILE CA C 13 61.283 . . . . . . . A 35 ILE CA . 31136 1 165 . 1 . 1 35 35 ILE CB C 13 38.118 . . . . . . . A 35 ILE CB . 31136 1 166 . 1 . 1 35 35 ILE N N 15 125.779 . . . . . . . A 35 ILE N . 31136 1 167 . 1 . 1 36 36 GLU C C 13 173.506 . . . . . . . A 36 GLU C . 31136 1 168 . 1 . 1 37 37 LEU H H 1 8.640 . . . . . . . A 37 LEU H . 31136 1 169 . 1 . 1 37 37 LEU C C 13 174.882 . . . . . . . A 37 LEU C . 31136 1 170 . 1 . 1 37 37 LEU CA C 13 55.461 . . . . . . . A 37 LEU CA . 31136 1 171 . 1 . 1 37 37 LEU CB C 13 44.135 . . . . . . . A 37 LEU CB . 31136 1 172 . 1 . 1 37 37 LEU N N 15 126.253 . . . . . . . A 37 LEU N . 31136 1 173 . 1 . 1 38 38 GLU H H 1 9.091 . . . . . . . A 38 GLU H . 31136 1 174 . 1 . 1 38 38 GLU C C 13 174.070 . . . . . . . A 38 GLU C . 31136 1 175 . 1 . 1 38 38 GLU CA C 13 54.909 . . . . . . . A 38 GLU CA . 31136 1 176 . 1 . 1 38 38 GLU CB C 13 33.383 . . . . . . . A 38 GLU CB . 31136 1 177 . 1 . 1 38 38 GLU N N 15 125.118 . . . . . . . A 38 GLU N . 31136 1 178 . 1 . 1 39 39 ARG H H 1 8.727 . . . . . . . A 39 ARG H . 31136 1 179 . 1 . 1 39 39 ARG C C 13 175.571 . . . . . . . A 39 ARG C . 31136 1 180 . 1 . 1 39 39 ARG CA C 13 55.940 . . . . . . . A 39 ARG CA . 31136 1 181 . 1 . 1 39 39 ARG CB C 13 30.680 . . . . . . . A 39 ARG CB . 31136 1 182 . 1 . 1 39 39 ARG N N 15 125.401 . . . . . . . A 39 ARG N . 31136 1 183 . 1 . 1 40 40 LEU H H 1 8.578 . . . . . . . A 40 LEU H . 31136 1 184 . 1 . 1 40 40 LEU C C 13 175.863 . . . . . . . A 40 LEU C . 31136 1 185 . 1 . 1 40 40 LEU CA C 13 53.347 . . . . . . . A 40 LEU CA . 31136 1 186 . 1 . 1 40 40 LEU CB C 13 42.240 . . . . . . . A 40 LEU CB . 31136 1 187 . 1 . 1 40 40 LEU N N 15 127.382 . . . . . . . A 40 LEU N . 31136 1 188 . 1 . 1 41 41 ASN H H 1 8.919 . . . . . . . A 41 ASN H . 31136 1 189 . 1 . 1 41 41 ASN C C 13 175.590 . . . . . . . A 41 ASN C . 31136 1 190 . 1 . 1 41 41 ASN CA C 13 56.082 . . . . . . . A 41 ASN CA . 31136 1 191 . 1 . 1 41 41 ASN CB C 13 37.608 . . . . . . . A 41 ASN CB . 31136 1 192 . 1 . 1 41 41 ASN N N 15 120.501 . . . . . . . A 41 ASN N . 31136 1 193 . 1 . 1 42 42 ASN H H 1 8.863 . . . . . . . A 42 ASN H . 31136 1 194 . 1 . 1 42 42 ASN C C 13 173.699 . . . . . . . A 42 ASN C . 31136 1 195 . 1 . 1 42 42 ASN CA C 13 53.547 . . . . . . . A 42 ASN CA . 31136 1 196 . 1 . 1 42 42 ASN CB C 13 39.080 . . . . . . . A 42 ASN CB . 31136 1 197 . 1 . 1 42 42 ASN N N 15 117.311 . . . . . . . A 42 ASN N . 31136 1 198 . 1 . 1 43 43 ALA H H 1 7.660 . . . . . . . A 43 ALA H . 31136 1 199 . 1 . 1 43 43 ALA C C 13 175.549 . . . . . . . A 43 ALA C . 31136 1 200 . 1 . 1 43 43 ALA CA C 13 51.249 . . . . . . . A 43 ALA CA . 31136 1 201 . 1 . 1 43 43 ALA CB C 13 21.911 . . . . . . . A 43 ALA CB . 31136 1 202 . 1 . 1 43 43 ALA N N 15 120.228 . . . . . . . A 43 ALA N . 31136 1 203 . 1 . 1 44 44 ILE H H 1 8.817 . . . . . . . A 44 ILE H . 31136 1 204 . 1 . 1 44 44 ILE C C 13 174.004 . . . . . . . A 44 ILE C . 31136 1 205 . 1 . 1 44 44 ILE CA C 13 60.201 . . . . . . . A 44 ILE CA . 31136 1 206 . 1 . 1 44 44 ILE CB C 13 40.730 . . . . . . . A 44 ILE CB . 31136 1 207 . 1 . 1 44 44 ILE N N 15 120.337 . . . . . . . A 44 ILE N . 31136 1 208 . 1 . 1 45 45 ILE H H 1 8.776 . . . . . . . A 45 ILE H . 31136 1 209 . 1 . 1 45 45 ILE C C 13 174.276 . . . . . . . A 45 ILE C . 31136 1 210 . 1 . 1 45 45 ILE CA C 13 58.275 . . . . . . . A 45 ILE CA . 31136 1 211 . 1 . 1 45 45 ILE CB C 13 40.723 . . . . . . . A 45 ILE CB . 31136 1 212 . 1 . 1 45 45 ILE N N 15 123.812 . . . . . . . A 45 ILE N . 31136 1 213 . 1 . 1 46 46 ILE H H 1 8.918 . . . . . . . A 46 ILE H . 31136 1 214 . 1 . 1 46 46 ILE C C 13 174.590 . . . . . . . A 46 ILE C . 31136 1 215 . 1 . 1 46 46 ILE CA C 13 60.001 . . . . . . . A 46 ILE CA . 31136 1 216 . 1 . 1 46 46 ILE CB C 13 41.125 . . . . . . . A 46 ILE CB . 31136 1 217 . 1 . 1 46 46 ILE N N 15 124.952 . . . . . . . A 46 ILE N . 31136 1 218 . 1 . 1 47 47 ILE H H 1 8.691 . . . . . . . A 47 ILE H . 31136 1 219 . 1 . 1 47 47 ILE C C 13 174.787 . . . . . . . A 47 ILE C . 31136 1 220 . 1 . 1 47 47 ILE CA C 13 60.654 . . . . . . . A 47 ILE CA . 31136 1 221 . 1 . 1 47 47 ILE CB C 13 39.610 . . . . . . . A 47 ILE CB . 31136 1 222 . 1 . 1 47 47 ILE N N 15 125.208 . . . . . . . A 47 ILE N . 31136 1 223 . 1 . 1 48 48 LEU H H 1 9.314 . . . . . . . A 48 LEU H . 31136 1 224 . 1 . 1 48 48 LEU C C 13 175.481 . . . . . . . A 48 LEU C . 31136 1 225 . 1 . 1 48 48 LEU CA C 13 53.352 . . . . . . . A 48 LEU CA . 31136 1 226 . 1 . 1 48 48 LEU CB C 13 45.633 . . . . . . . A 48 LEU CB . 31136 1 227 . 1 . 1 48 48 LEU N N 15 127.669 . . . . . . . A 48 LEU N . 31136 1 228 . 1 . 1 49 49 ARG H H 1 8.969 . . . . . . . A 49 ARG H . 31136 1 229 . 1 . 1 49 49 ARG C C 13 174.916 . . . . . . . A 49 ARG C . 31136 1 230 . 1 . 1 49 49 ARG CA C 13 55.109 . . . . . . . A 49 ARG CA . 31136 1 231 . 1 . 1 49 49 ARG CB C 13 35.522 . . . . . . . A 49 ARG CB . 31136 1 232 . 1 . 1 49 49 ARG N N 15 119.900 . . . . . . . A 49 ARG N . 31136 1 233 . 1 . 1 50 50 LYS H H 1 8.724 . . . . . . . A 50 LYS H . 31136 1 234 . 1 . 1 50 50 LYS CA C 13 56.474 . . . . . . . A 50 LYS CA . 31136 1 235 . 1 . 1 50 50 LYS CB C 13 34.561 . . . . . . . A 50 LYS CB . 31136 1 236 . 1 . 1 50 50 LYS N N 15 128.523 . . . . . . . A 50 LYS N . 31136 1 237 . 1 . 1 51 51 GLU C C 13 175.706 . . . . . . . A 51 GLU C . 31136 1 238 . 1 . 1 52 52 THR H H 1 7.754 . . . . . . . A 52 THR H . 31136 1 239 . 1 . 1 52 52 THR C C 13 174.430 . . . . . . . A 52 THR C . 31136 1 240 . 1 . 1 52 52 THR CA C 13 62.104 . . . . . . . A 52 THR CA . 31136 1 241 . 1 . 1 52 52 THR CB C 13 69.578 . . . . . . . A 52 THR CB . 31136 1 242 . 1 . 1 52 52 THR N N 15 111.636 . . . . . . . A 52 THR N . 31136 1 243 . 1 . 1 53 53 GLU H H 1 8.386 . . . . . . . A 53 GLU H . 31136 1 244 . 1 . 1 53 53 GLU C C 13 174.681 . . . . . . . A 53 GLU C . 31136 1 245 . 1 . 1 53 53 GLU CA C 13 56.458 . . . . . . . A 53 GLU CA . 31136 1 246 . 1 . 1 53 53 GLU CB C 13 31.189 . . . . . . . A 53 GLU CB . 31136 1 247 . 1 . 1 53 53 GLU N N 15 123.692 . . . . . . . A 53 GLU N . 31136 1 248 . 1 . 1 54 54 ILE H H 1 8.254 . . . . . . . A 54 ILE H . 31136 1 249 . 1 . 1 54 54 ILE C C 13 175.294 . . . . . . . A 54 ILE C . 31136 1 250 . 1 . 1 54 54 ILE CA C 13 59.769 . . . . . . . A 54 ILE CA . 31136 1 251 . 1 . 1 54 54 ILE CB C 13 40.517 . . . . . . . A 54 ILE CB . 31136 1 252 . 1 . 1 54 54 ILE N N 15 125.237 . . . . . . . A 54 ILE N . 31136 1 253 . 1 . 1 55 55 ILE H H 1 9.027 . . . . . . . A 55 ILE H . 31136 1 254 . 1 . 1 55 55 ILE C C 13 174.454 . . . . . . . A 55 ILE C . 31136 1 255 . 1 . 1 55 55 ILE CA C 13 59.075 . . . . . . . A 55 ILE CA . 31136 1 256 . 1 . 1 55 55 ILE CB C 13 41.211 . . . . . . . A 55 ILE CB . 31136 1 257 . 1 . 1 55 55 ILE N N 15 126.317 . . . . . . . A 55 ILE N . 31136 1 258 . 1 . 1 56 56 ILE H H 1 8.931 . . . . . . . A 56 ILE H . 31136 1 259 . 1 . 1 56 56 ILE C C 13 173.660 . . . . . . . A 56 ILE C . 31136 1 260 . 1 . 1 56 56 ILE CA C 13 58.988 . . . . . . . A 56 ILE CA . 31136 1 261 . 1 . 1 56 56 ILE CB C 13 41.307 . . . . . . . A 56 ILE CB . 31136 1 262 . 1 . 1 56 56 ILE N N 15 122.629 . . . . . . . A 56 ILE N . 31136 1 263 . 1 . 1 57 57 LEU H H 1 9.288 . . . . . . . A 57 LEU H . 31136 1 264 . 1 . 1 57 57 LEU C C 13 175.152 . . . . . . . A 57 LEU C . 31136 1 265 . 1 . 1 57 57 LEU CA C 13 54.117 . . . . . . . A 57 LEU CA . 31136 1 266 . 1 . 1 57 57 LEU CB C 13 44.070 . . . . . . . A 57 LEU CB . 31136 1 267 . 1 . 1 57 57 LEU N N 15 128.911 . . . . . . . A 57 LEU N . 31136 1 268 . 1 . 1 58 58 VAL H H 1 8.950 . . . . . . . A 58 VAL H . 31136 1 269 . 1 . 1 58 58 VAL C C 13 174.404 . . . . . . . A 58 VAL C . 31136 1 270 . 1 . 1 58 58 VAL CA C 13 60.681 . . . . . . . A 58 VAL CA . 31136 1 271 . 1 . 1 58 58 VAL CB C 13 34.069 . . . . . . . A 58 VAL CB . 31136 1 272 . 1 . 1 58 58 VAL N N 15 123.618 . . . . . . . A 58 VAL N . 31136 1 273 . 1 . 1 59 59 ALA H H 1 9.037 . . . . . . . A 59 ALA H . 31136 1 274 . 1 . 1 59 59 ALA C C 13 175.460 . . . . . . . A 59 ALA C . 31136 1 275 . 1 . 1 59 59 ALA CA C 13 50.744 . . . . . . . A 59 ALA CA . 31136 1 276 . 1 . 1 59 59 ALA CB C 13 21.241 . . . . . . . A 59 ALA CB . 31136 1 277 . 1 . 1 59 59 ALA N N 15 130.360 . . . . . . . A 59 ALA N . 31136 1 278 . 1 . 1 60 60 LYS H H 1 8.491 . . . . . . . A 60 LYS H . 31136 1 279 . 1 . 1 60 60 LYS C C 13 176.219 . . . . . . . A 60 LYS C . 31136 1 280 . 1 . 1 60 60 LYS CA C 13 55.827 . . . . . . . A 60 LYS CA . 31136 1 281 . 1 . 1 60 60 LYS CB C 13 34.114 . . . . . . . A 60 LYS CB . 31136 1 282 . 1 . 1 60 60 LYS N N 15 124.838 . . . . . . . A 60 LYS N . 31136 1 283 . 1 . 1 61 61 GLY H H 1 9.074 . . . . . . . A 61 GLY H . 31136 1 284 . 1 . 1 61 61 GLY C C 13 174.910 . . . . . . . A 61 GLY C . 31136 1 285 . 1 . 1 61 61 GLY CA C 13 47.076 . . . . . . . A 61 GLY CA . 31136 1 286 . 1 . 1 61 61 GLY N N 15 118.285 . . . . . . . A 61 GLY N . 31136 1 287 . 1 . 1 62 62 GLU H H 1 9.047 . . . . . . . A 62 GLU H . 31136 1 288 . 1 . 1 62 62 GLU CA C 13 57.099 . . . . . . . A 62 GLU CA . 31136 1 289 . 1 . 1 62 62 GLU CB C 13 29.549 . . . . . . . A 62 GLU CB . 31136 1 290 . 1 . 1 62 62 GLU N N 15 124.621 . . . . . . . A 62 GLU N . 31136 1 291 . 1 . 1 63 63 LYS C C 13 175.108 . . . . . . . A 63 LYS C . 31136 1 292 . 1 . 1 64 64 LYS H H 1 8.333 . . . . . . . A 64 LYS H . 31136 1 293 . 1 . 1 64 64 LYS C C 13 175.996 . . . . . . . A 64 LYS C . 31136 1 294 . 1 . 1 64 64 LYS CA C 13 55.173 . . . . . . . A 64 LYS CA . 31136 1 295 . 1 . 1 64 64 LYS CB C 13 34.589 . . . . . . . A 64 LYS CB . 31136 1 296 . 1 . 1 64 64 LYS N N 15 123.827 . . . . . . . A 64 LYS N . 31136 1 297 . 1 . 1 65 65 ARG H H 1 8.788 . . . . . . . A 65 ARG H . 31136 1 298 . 1 . 1 65 65 ARG C C 13 173.914 . . . . . . . A 65 ARG C . 31136 1 299 . 1 . 1 65 65 ARG CA C 13 54.302 . . . . . . . A 65 ARG CA . 31136 1 300 . 1 . 1 65 65 ARG CB C 13 34.006 . . . . . . . A 65 ARG CB . 31136 1 301 . 1 . 1 65 65 ARG N N 15 122.514 . . . . . . . A 65 ARG N . 31136 1 302 . 1 . 1 66 66 ILE H H 1 8.467 . . . . . . . A 66 ILE H . 31136 1 303 . 1 . 1 66 66 ILE C C 13 175.328 . . . . . . . A 66 ILE C . 31136 1 304 . 1 . 1 66 66 ILE CA C 13 60.638 . . . . . . . A 66 ILE CA . 31136 1 305 . 1 . 1 66 66 ILE CB C 13 39.426 . . . . . . . A 66 ILE CB . 31136 1 306 . 1 . 1 66 66 ILE N N 15 122.907 . . . . . . . A 66 ILE N . 31136 1 307 . 1 . 1 67 67 LEU H H 1 9.314 . . . . . . . A 67 LEU H . 31136 1 308 . 1 . 1 67 67 LEU C C 13 175.016 . . . . . . . A 67 LEU C . 31136 1 309 . 1 . 1 67 67 LEU CA C 13 53.912 . . . . . . . A 67 LEU CA . 31136 1 310 . 1 . 1 67 67 LEU CB C 13 44.538 . . . . . . . A 67 LEU CB . 31136 1 311 . 1 . 1 67 67 LEU N N 15 128.283 . . . . . . . A 67 LEU N . 31136 1 312 . 1 . 1 68 68 SER H H 1 8.479 . . . . . . . A 68 SER H . 31136 1 313 . 1 . 1 68 68 SER C C 13 175.495 . . . . . . . A 68 SER C . 31136 1 314 . 1 . 1 68 68 SER CA C 13 57.036 . . . . . . . A 68 SER CA . 31136 1 315 . 1 . 1 68 68 SER CB C 13 63.110 . . . . . . . A 68 SER CB . 31136 1 316 . 1 . 1 68 68 SER N N 15 117.619 . . . . . . . A 68 SER N . 31136 1 317 . 1 . 1 69 69 LEU H H 1 8.474 . . . . . . . A 69 LEU H . 31136 1 318 . 1 . 1 69 69 LEU C C 13 177.404 . . . . . . . A 69 LEU C . 31136 1 319 . 1 . 1 69 69 LEU CA C 13 55.433 . . . . . . . A 69 LEU CA . 31136 1 320 . 1 . 1 69 69 LEU CB C 13 41.706 . . . . . . . A 69 LEU CB . 31136 1 321 . 1 . 1 69 69 LEU N N 15 125.106 . . . . . . . A 69 LEU N . 31136 1 322 . 1 . 1 70 70 ARG H H 1 8.227 . . . . . . . A 70 ARG H . 31136 1 323 . 1 . 1 70 70 ARG C C 13 177.520 . . . . . . . A 70 ARG C . 31136 1 324 . 1 . 1 70 70 ARG CA C 13 58.293 . . . . . . . A 70 ARG CA . 31136 1 325 . 1 . 1 70 70 ARG CB C 13 30.063 . . . . . . . A 70 ARG CB . 31136 1 326 . 1 . 1 70 70 ARG N N 15 121.932 . . . . . . . A 70 ARG N . 31136 1 327 . 1 . 1 71 71 GLY H H 1 8.915 . . . . . . . A 71 GLY H . 31136 1 328 . 1 . 1 71 71 GLY C C 13 174.260 . . . . . . . A 71 GLY C . 31136 1 329 . 1 . 1 71 71 GLY CA C 13 45.822 . . . . . . . A 71 GLY CA . 31136 1 330 . 1 . 1 71 71 GLY N N 15 114.565 . . . . . . . A 71 GLY N . 31136 1 331 . 1 . 1 72 72 MET H H 1 7.857 . . . . . . . A 72 MET H . 31136 1 332 . 1 . 1 72 72 MET C C 13 176.083 . . . . . . . A 72 MET C . 31136 1 333 . 1 . 1 72 72 MET CA C 13 56.087 . . . . . . . A 72 MET CA . 31136 1 334 . 1 . 1 72 72 MET CB C 13 35.103 . . . . . . . A 72 MET CB . 31136 1 335 . 1 . 1 72 72 MET N N 15 119.194 . . . . . . . A 72 MET N . 31136 1 336 . 1 . 1 73 73 SER H H 1 8.670 . . . . . . . A 73 SER H . 31136 1 337 . 1 . 1 73 73 SER C C 13 174.848 . . . . . . . A 73 SER C . 31136 1 338 . 1 . 1 73 73 SER CA C 13 56.997 . . . . . . . A 73 SER CA . 31136 1 339 . 1 . 1 73 73 SER CB C 13 65.306 . . . . . . . A 73 SER CB . 31136 1 340 . 1 . 1 73 73 SER N N 15 118.969 . . . . . . . A 73 SER N . 31136 1 341 . 1 . 1 74 74 LYS H H 1 8.839 . . . . . . . A 74 LYS H . 31136 1 342 . 1 . 1 74 74 LYS C C 13 178.291 . . . . . . . A 74 LYS C . 31136 1 343 . 1 . 1 74 74 LYS CA C 13 60.776 . . . . . . . A 74 LYS CA . 31136 1 344 . 1 . 1 74 74 LYS CB C 13 31.987 . . . . . . . A 74 LYS CB . 31136 1 345 . 1 . 1 74 74 LYS N N 15 122.180 . . . . . . . A 74 LYS N . 31136 1 346 . 1 . 1 75 75 LYS H H 1 8.172 . . . . . . . A 75 LYS H . 31136 1 347 . 1 . 1 75 75 LYS C C 13 179.180 . . . . . . . A 75 LYS C . 31136 1 348 . 1 . 1 75 75 LYS CA C 13 60.017 . . . . . . . A 75 LYS CA . 31136 1 349 . 1 . 1 75 75 LYS CB C 13 32.460 . . . . . . . A 75 LYS CB . 31136 1 350 . 1 . 1 75 75 LYS N N 15 117.322 . . . . . . . A 75 LYS N . 31136 1 351 . 1 . 1 76 76 GLU H H 1 7.588 . . . . . . . A 76 GLU H . 31136 1 352 . 1 . 1 76 76 GLU C C 13 178.778 . . . . . . . A 76 GLU C . 31136 1 353 . 1 . 1 76 76 GLU CA C 13 59.115 . . . . . . . A 76 GLU CA . 31136 1 354 . 1 . 1 76 76 GLU CB C 13 30.014 . . . . . . . A 76 GLU CB . 31136 1 355 . 1 . 1 76 76 GLU N N 15 120.551 . . . . . . . A 76 GLU N . 31136 1 356 . 1 . 1 77 77 ILE H H 1 8.416 . . . . . . . A 77 ILE H . 31136 1 357 . 1 . 1 77 77 ILE C C 13 177.794 . . . . . . . A 77 ILE C . 31136 1 358 . 1 . 1 77 77 ILE CA C 13 66.167 . . . . . . . A 77 ILE CA . 31136 1 359 . 1 . 1 77 77 ILE CB C 13 37.928 . . . . . . . A 77 ILE CB . 31136 1 360 . 1 . 1 77 77 ILE N N 15 120.686 . . . . . . . A 77 ILE N . 31136 1 361 . 1 . 1 78 78 LYS H H 1 8.122 . . . . . . . A 78 LYS H . 31136 1 362 . 1 . 1 78 78 LYS C C 13 177.984 . . . . . . . A 78 LYS C . 31136 1 363 . 1 . 1 78 78 LYS CA C 13 61.513 . . . . . . . A 78 LYS CA . 31136 1 364 . 1 . 1 78 78 LYS CB C 13 32.214 . . . . . . . A 78 LYS CB . 31136 1 365 . 1 . 1 78 78 LYS N N 15 117.772 . . . . . . . A 78 LYS N . 31136 1 366 . 1 . 1 79 79 LYS H H 1 7.453 . . . . . . . A 79 LYS H . 31136 1 367 . 1 . 1 79 79 LYS C C 13 179.271 . . . . . . . A 79 LYS C . 31136 1 368 . 1 . 1 79 79 LYS CA C 13 59.928 . . . . . . . A 79 LYS CA . 31136 1 369 . 1 . 1 79 79 LYS CB C 13 32.686 . . . . . . . A 79 LYS CB . 31136 1 370 . 1 . 1 79 79 LYS N N 15 117.941 . . . . . . . A 79 LYS N . 31136 1 371 . 1 . 1 80 80 LYS H H 1 8.194 . . . . . . . A 80 LYS H . 31136 1 372 . 1 . 1 80 80 LYS C C 13 179.945 . . . . . . . A 80 LYS C . 31136 1 373 . 1 . 1 80 80 LYS CA C 13 58.355 . . . . . . . A 80 LYS CA . 31136 1 374 . 1 . 1 80 80 LYS CB C 13 32.150 . . . . . . . A 80 LYS CB . 31136 1 375 . 1 . 1 80 80 LYS N N 15 118.493 . . . . . . . A 80 LYS N . 31136 1 376 . 1 . 1 81 81 LEU H H 1 8.515 . . . . . . . A 81 LEU H . 31136 1 377 . 1 . 1 81 81 LEU CA C 13 57.686 . . . . . . . A 81 LEU CA . 31136 1 378 . 1 . 1 81 81 LEU CB C 13 41.457 . . . . . . . A 81 LEU CB . 31136 1 379 . 1 . 1 81 81 LEU N N 15 119.311 . . . . . . . A 81 LEU N . 31136 1 380 . 1 . 1 82 82 ARG C C 13 181.592 . . . . . . . A 82 ARG C . 31136 1 381 . 1 . 1 83 83 GLU H H 1 8.128 . . . . . . . A 83 GLU H . 31136 1 382 . 1 . 1 83 83 GLU C C 13 177.833 . . . . . . . A 83 GLU C . 31136 1 383 . 1 . 1 83 83 GLU CA C 13 59.271 . . . . . . . A 83 GLU CA . 31136 1 384 . 1 . 1 83 83 GLU CB C 13 29.390 . . . . . . . A 83 GLU CB . 31136 1 385 . 1 . 1 83 83 GLU N N 15 121.647 . . . . . . . A 83 GLU N . 31136 1 386 . 1 . 1 84 84 ALA H H 1 7.448 . . . . . . . A 84 ALA H . 31136 1 387 . 1 . 1 84 84 ALA C C 13 175.968 . . . . . . . A 84 ALA C . 31136 1 388 . 1 . 1 84 84 ALA CA C 13 52.517 . . . . . . . A 84 ALA CA . 31136 1 389 . 1 . 1 84 84 ALA CB C 13 18.292 . . . . . . . A 84 ALA CB . 31136 1 390 . 1 . 1 84 84 ALA N N 15 118.912 . . . . . . . A 84 ALA N . 31136 1 391 . 1 . 1 85 85 GLY H H 1 7.589 . . . . . . . A 85 GLY H . 31136 1 392 . 1 . 1 85 85 GLY C C 13 174.996 . . . . . . . A 85 GLY C . 31136 1 393 . 1 . 1 85 85 GLY CA C 13 44.824 . . . . . . . A 85 GLY CA . 31136 1 394 . 1 . 1 85 85 GLY N N 15 102.377 . . . . . . . A 85 GLY N . 31136 1 395 . 1 . 1 86 86 LEU H H 1 7.529 . . . . . . . A 86 LEU H . 31136 1 396 . 1 . 1 86 86 LEU C C 13 176.428 . . . . . . . A 86 LEU C . 31136 1 397 . 1 . 1 86 86 LEU CA C 13 55.379 . . . . . . . A 86 LEU CA . 31136 1 398 . 1 . 1 86 86 LEU CB C 13 41.898 . . . . . . . A 86 LEU CB . 31136 1 399 . 1 . 1 86 86 LEU N N 15 121.078 . . . . . . . A 86 LEU N . 31136 1 400 . 1 . 1 87 87 ASP H H 1 9.183 . . . . . . . A 87 ASP H . 31136 1 401 . 1 . 1 87 87 ASP C C 13 176.638 . . . . . . . A 87 ASP C . 31136 1 402 . 1 . 1 87 87 ASP CA C 13 52.300 . . . . . . . A 87 ASP CA . 31136 1 403 . 1 . 1 87 87 ASP CB C 13 41.597 . . . . . . . A 87 ASP CB . 31136 1 404 . 1 . 1 87 87 ASP N N 15 122.204 . . . . . . . A 87 ASP N . 31136 1 405 . 1 . 1 88 88 GLU H H 1 8.437 . . . . . . . A 88 GLU H . 31136 1 406 . 1 . 1 88 88 GLU C C 13 179.318 . . . . . . . A 88 GLU C . 31136 1 407 . 1 . 1 88 88 GLU CA C 13 60.427 . . . . . . . A 88 GLU CA . 31136 1 408 . 1 . 1 88 88 GLU CB C 13 29.470 . . . . . . . A 88 GLU CB . 31136 1 409 . 1 . 1 88 88 GLU N N 15 116.510 . . . . . . . A 88 GLU N . 31136 1 410 . 1 . 1 89 89 LYS H H 1 8.120 . . . . . . . A 89 LYS H . 31136 1 411 . 1 . 1 89 89 LYS C C 13 180.074 . . . . . . . A 89 LYS C . 31136 1 412 . 1 . 1 89 89 LYS CA C 13 59.046 . . . . . . . A 89 LYS CA . 31136 1 413 . 1 . 1 89 89 LYS CB C 13 31.793 . . . . . . . A 89 LYS CB . 31136 1 414 . 1 . 1 89 89 LYS N N 15 119.108 . . . . . . . A 89 LYS N . 31136 1 415 . 1 . 1 90 90 GLU H H 1 8.414 . . . . . . . A 90 GLU H . 31136 1 416 . 1 . 1 90 90 GLU C C 13 178.669 . . . . . . . A 90 GLU C . 31136 1 417 . 1 . 1 90 90 GLU CA C 13 59.386 . . . . . . . A 90 GLU CA . 31136 1 418 . 1 . 1 90 90 GLU CB C 13 30.170 . . . . . . . A 90 GLU CB . 31136 1 419 . 1 . 1 90 90 GLU N N 15 122.093 . . . . . . . A 90 GLU N . 31136 1 420 . 1 . 1 91 91 ILE H H 1 8.570 . . . . . . . A 91 ILE H . 31136 1 421 . 1 . 1 91 91 ILE C C 13 177.342 . . . . . . . A 91 ILE C . 31136 1 422 . 1 . 1 91 91 ILE CA C 13 66.668 . . . . . . . A 91 ILE CA . 31136 1 423 . 1 . 1 91 91 ILE CB C 13 38.082 . . . . . . . A 91 ILE CB . 31136 1 424 . 1 . 1 91 91 ILE N N 15 119.166 . . . . . . . A 91 ILE N . 31136 1 425 . 1 . 1 92 92 GLU H H 1 7.661 . . . . . . . A 92 GLU H . 31136 1 426 . 1 . 1 92 92 GLU C C 13 178.879 . . . . . . . A 92 GLU C . 31136 1 427 . 1 . 1 92 92 GLU CA C 13 59.759 . . . . . . . A 92 GLU CA . 31136 1 428 . 1 . 1 92 92 GLU CB C 13 29.301 . . . . . . . A 92 GLU CB . 31136 1 429 . 1 . 1 92 92 GLU N N 15 118.074 . . . . . . . A 92 GLU N . 31136 1 430 . 1 . 1 93 93 LYS H H 1 7.467 . . . . . . . A 93 LYS H . 31136 1 431 . 1 . 1 93 93 LYS C C 13 179.066 . . . . . . . A 93 LYS C . 31136 1 432 . 1 . 1 93 93 LYS CA C 13 59.752 . . . . . . . A 93 LYS CA . 31136 1 433 . 1 . 1 93 93 LYS CB C 13 32.173 . . . . . . . A 93 LYS CB . 31136 1 434 . 1 . 1 93 93 LYS N N 15 118.417 . . . . . . . A 93 LYS N . 31136 1 435 . 1 . 1 94 94 VAL H H 1 8.087 . . . . . . . A 94 VAL H . 31136 1 436 . 1 . 1 94 94 VAL C C 13 177.552 . . . . . . . A 94 VAL C . 31136 1 437 . 1 . 1 94 94 VAL CA C 13 67.275 . . . . . . . A 94 VAL CA . 31136 1 438 . 1 . 1 94 94 VAL CB C 13 31.084 . . . . . . . A 94 VAL CB . 31136 1 439 . 1 . 1 94 94 VAL N N 15 119.967 . . . . . . . A 94 VAL N . 31136 1 440 . 1 . 1 95 95 LEU H H 1 8.496 . . . . . . . A 95 LEU H . 31136 1 441 . 1 . 1 95 95 LEU C C 13 179.862 . . . . . . . A 95 LEU C . 31136 1 442 . 1 . 1 95 95 LEU CA C 13 58.366 . . . . . . . A 95 LEU CA . 31136 1 443 . 1 . 1 95 95 LEU CB C 13 40.468 . . . . . . . A 95 LEU CB . 31136 1 444 . 1 . 1 95 95 LEU N N 15 118.619 . . . . . . . A 95 LEU N . 31136 1 445 . 1 . 1 96 96 ARG H H 1 7.820 . . . . . . . A 96 ARG H . 31136 1 446 . 1 . 1 96 96 ARG C C 13 179.495 . . . . . . . A 96 ARG C . 31136 1 447 . 1 . 1 96 96 ARG CA C 13 59.288 . . . . . . . A 96 ARG CA . 31136 1 448 . 1 . 1 96 96 ARG CB C 13 29.950 . . . . . . . A 96 ARG CB . 31136 1 449 . 1 . 1 96 96 ARG N N 15 118.217 . . . . . . . A 96 ARG N . 31136 1 450 . 1 . 1 97 97 LEU H H 1 7.723 . . . . . . . A 97 LEU H . 31136 1 451 . 1 . 1 97 97 LEU C C 13 179.438 . . . . . . . A 97 LEU C . 31136 1 452 . 1 . 1 97 97 LEU CA C 13 57.705 . . . . . . . A 97 LEU CA . 31136 1 453 . 1 . 1 97 97 LEU CB C 13 41.801 . . . . . . . A 97 LEU CB . 31136 1 454 . 1 . 1 97 97 LEU N N 15 120.306 . . . . . . . A 97 LEU N . 31136 1 455 . 1 . 1 98 98 LEU H H 1 7.902 . . . . . . . A 98 LEU H . 31136 1 456 . 1 . 1 98 98 LEU C C 13 178.636 . . . . . . . A 98 LEU C . 31136 1 457 . 1 . 1 98 98 LEU CA C 13 56.853 . . . . . . . A 98 LEU CA . 31136 1 458 . 1 . 1 98 98 LEU CB C 13 41.712 . . . . . . . A 98 LEU CB . 31136 1 459 . 1 . 1 98 98 LEU N N 15 117.362 . . . . . . . A 98 LEU N . 31136 1 460 . 1 . 1 99 99 GLU H H 1 7.741 . . . . . . . A 99 GLU H . 31136 1 461 . 1 . 1 99 99 GLU C C 13 177.266 . . . . . . . A 99 GLU C . 31136 1 462 . 1 . 1 99 99 GLU CA C 13 57.552 . . . . . . . A 99 GLU CA . 31136 1 463 . 1 . 1 99 99 GLU CB C 13 29.913 . . . . . . . A 99 GLU CB . 31136 1 464 . 1 . 1 99 99 GLU N N 15 118.277 . . . . . . . A 99 GLU N . 31136 1 465 . 1 . 1 100 100 LYS H H 1 7.538 . . . . . . . A 100 LYS H . 31136 1 466 . 1 . 1 100 100 LYS CA C 13 57.764 . . . . . . . A 100 LYS CA . 31136 1 467 . 1 . 1 100 100 LYS CB C 13 32.692 . . . . . . . A 100 LYS CB . 31136 1 468 . 1 . 1 100 100 LYS N N 15 119.746 . . . . . . . A 100 LYS N . 31136 1 stop_ save_