data_31137 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31137 _Entry.Title ; Solution NMR Structure of de novo design protein 312 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. . . 31137 2 M. Simma M. K. . . 31137 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 31137 'De Novo design' . 31137 Fold-Switching . 31137 'Machine Learning' . 31137 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31137 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 276 31137 '15N chemical shifts' 94 31137 '1H chemical shifts' 94 31137 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 . 31137 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8VL4 'BMRB Entry Tracking System' 31137 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31137 _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 design protein 312 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. . . 31137 1 2 M. Simma M. K. . . 31137 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31137 _Assembly.ID 1 _Assembly.Name 'De novo design protein 312 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 . . . . . . 31137 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31137 _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 ; GLLTREEIEAALKEAGFTEE EIRKVLAWLERVGGERKVLK VAGKILIIVEKRAGSRLLLL YAGRVIEKEGMSREEVEAIK QLISAGATVEEIEAIIKRIE ARGSHHWGSHHHHHH ; _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 115 _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 12981.034 _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 . GLY . 31137 1 2 . LEU . 31137 1 3 . LEU . 31137 1 4 . THR . 31137 1 5 . ARG . 31137 1 6 . GLU . 31137 1 7 . GLU . 31137 1 8 . ILE . 31137 1 9 . GLU . 31137 1 10 . ALA . 31137 1 11 . ALA . 31137 1 12 . LEU . 31137 1 13 . LYS . 31137 1 14 . GLU . 31137 1 15 . ALA . 31137 1 16 . GLY . 31137 1 17 . PHE . 31137 1 18 . THR . 31137 1 19 . GLU . 31137 1 20 . GLU . 31137 1 21 . GLU . 31137 1 22 . ILE . 31137 1 23 . ARG . 31137 1 24 . LYS . 31137 1 25 . VAL . 31137 1 26 . LEU . 31137 1 27 . ALA . 31137 1 28 . TRP . 31137 1 29 . LEU . 31137 1 30 . GLU . 31137 1 31 . ARG . 31137 1 32 . VAL . 31137 1 33 . GLY . 31137 1 34 . GLY . 31137 1 35 . GLU . 31137 1 36 . ARG . 31137 1 37 . LYS . 31137 1 38 . VAL . 31137 1 39 . LEU . 31137 1 40 . LYS . 31137 1 41 . VAL . 31137 1 42 . ALA . 31137 1 43 . GLY . 31137 1 44 . LYS . 31137 1 45 . ILE . 31137 1 46 . LEU . 31137 1 47 . ILE . 31137 1 48 . ILE . 31137 1 49 . VAL . 31137 1 50 . GLU . 31137 1 51 . LYS . 31137 1 52 . ARG . 31137 1 53 . ALA . 31137 1 54 . GLY . 31137 1 55 . SER . 31137 1 56 . ARG . 31137 1 57 . LEU . 31137 1 58 . LEU . 31137 1 59 . LEU . 31137 1 60 . LEU . 31137 1 61 . TYR . 31137 1 62 . ALA . 31137 1 63 . GLY . 31137 1 64 . ARG . 31137 1 65 . VAL . 31137 1 66 . ILE . 31137 1 67 . GLU . 31137 1 68 . LYS . 31137 1 69 . GLU . 31137 1 70 . GLY . 31137 1 71 . MET . 31137 1 72 . SER . 31137 1 73 . ARG . 31137 1 74 . GLU . 31137 1 75 . GLU . 31137 1 76 . VAL . 31137 1 77 . GLU . 31137 1 78 . ALA . 31137 1 79 . ILE . 31137 1 80 . LYS . 31137 1 81 . GLN . 31137 1 82 . LEU . 31137 1 83 . ILE . 31137 1 84 . SER . 31137 1 85 . ALA . 31137 1 86 . GLY . 31137 1 87 . ALA . 31137 1 88 . THR . 31137 1 89 . VAL . 31137 1 90 . GLU . 31137 1 91 . GLU . 31137 1 92 . ILE . 31137 1 93 . GLU . 31137 1 94 . ALA . 31137 1 95 . ILE . 31137 1 96 . ILE . 31137 1 97 . LYS . 31137 1 98 . ARG . 31137 1 99 . ILE . 31137 1 100 . GLU . 31137 1 101 . ALA . 31137 1 102 . ARG . 31137 1 103 . GLY . 31137 1 104 . SER . 31137 1 105 . HIS . 31137 1 106 . HIS . 31137 1 107 . TRP . 31137 1 108 . GLY . 31137 1 109 . SER . 31137 1 110 . HIS . 31137 1 111 . HIS . 31137 1 112 . HIS . 31137 1 113 . HIS . 31137 1 114 . HIS . 31137 1 115 . HIS . 31137 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 . GLY 1 1 31137 1 . LEU 2 2 31137 1 . LEU 3 3 31137 1 . THR 4 4 31137 1 . ARG 5 5 31137 1 . GLU 6 6 31137 1 . GLU 7 7 31137 1 . ILE 8 8 31137 1 . GLU 9 9 31137 1 . ALA 10 10 31137 1 . ALA 11 11 31137 1 . LEU 12 12 31137 1 . LYS 13 13 31137 1 . GLU 14 14 31137 1 . ALA 15 15 31137 1 . GLY 16 16 31137 1 . PHE 17 17 31137 1 . THR 18 18 31137 1 . GLU 19 19 31137 1 . GLU 20 20 31137 1 . GLU 21 21 31137 1 . ILE 22 22 31137 1 . ARG 23 23 31137 1 . LYS 24 24 31137 1 . VAL 25 25 31137 1 . LEU 26 26 31137 1 . ALA 27 27 31137 1 . TRP 28 28 31137 1 . LEU 29 29 31137 1 . GLU 30 30 31137 1 . ARG 31 31 31137 1 . VAL 32 32 31137 1 . GLY 33 33 31137 1 . GLY 34 34 31137 1 . GLU 35 35 31137 1 . ARG 36 36 31137 1 . LYS 37 37 31137 1 . VAL 38 38 31137 1 . LEU 39 39 31137 1 . LYS 40 40 31137 1 . VAL 41 41 31137 1 . ALA 42 42 31137 1 . GLY 43 43 31137 1 . LYS 44 44 31137 1 . ILE 45 45 31137 1 . LEU 46 46 31137 1 . ILE 47 47 31137 1 . ILE 48 48 31137 1 . VAL 49 49 31137 1 . GLU 50 50 31137 1 . LYS 51 51 31137 1 . ARG 52 52 31137 1 . ALA 53 53 31137 1 . GLY 54 54 31137 1 . SER 55 55 31137 1 . ARG 56 56 31137 1 . LEU 57 57 31137 1 . LEU 58 58 31137 1 . LEU 59 59 31137 1 . LEU 60 60 31137 1 . TYR 61 61 31137 1 . ALA 62 62 31137 1 . GLY 63 63 31137 1 . ARG 64 64 31137 1 . VAL 65 65 31137 1 . ILE 66 66 31137 1 . GLU 67 67 31137 1 . LYS 68 68 31137 1 . GLU 69 69 31137 1 . GLY 70 70 31137 1 . MET 71 71 31137 1 . SER 72 72 31137 1 . ARG 73 73 31137 1 . GLU 74 74 31137 1 . GLU 75 75 31137 1 . VAL 76 76 31137 1 . GLU 77 77 31137 1 . ALA 78 78 31137 1 . ILE 79 79 31137 1 . LYS 80 80 31137 1 . GLN 81 81 31137 1 . LEU 82 82 31137 1 . ILE 83 83 31137 1 . SER 84 84 31137 1 . ALA 85 85 31137 1 . GLY 86 86 31137 1 . ALA 87 87 31137 1 . THR 88 88 31137 1 . VAL 89 89 31137 1 . GLU 90 90 31137 1 . GLU 91 91 31137 1 . ILE 92 92 31137 1 . GLU 93 93 31137 1 . ALA 94 94 31137 1 . ILE 95 95 31137 1 . ILE 96 96 31137 1 . LYS 97 97 31137 1 . ARG 98 98 31137 1 . ILE 99 99 31137 1 . GLU 100 100 31137 1 . ALA 101 101 31137 1 . ARG 102 102 31137 1 . GLY 103 103 31137 1 . SER 104 104 31137 1 . HIS 105 105 31137 1 . HIS 106 106 31137 1 . TRP 107 107 31137 1 . GLY 108 108 31137 1 . SER 109 109 31137 1 . HIS 110 110 31137 1 . HIS 111 111 31137 1 . HIS 112 112 31137 1 . HIS 113 113 31137 1 . HIS 114 114 31137 1 . HIS 115 115 31137 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 31137 _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 . . . . . . . . . . . . . 31137 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 31137 _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 . . . . . . . . . . . . 31137 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31137 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '205 uM [U-13C; U-15N] 312 Parent, 100mM NaCl, 20mM 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 . . 205 . . uM . . . . 31137 1 2 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 31137 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 31137 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 31137 _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 31137 1 pH 6.5 . pH 31137 1 pressure 1 . atm 31137 1 temperature 310.15 . K 31137 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31137 _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' . . 31137 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31137 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31137 _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 . . 31137 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31137 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31137 _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' . . 31137 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31137 3 'structure calculation' . 31137 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31137 _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 . . 31137 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31137 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 31137 _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 31137 _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 . . . 31137 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 31137 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31137 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31137 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31137 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31137 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31137 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31137 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 31137 _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 . . . . . 31137 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31137 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31137 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 31137 _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 HSQC' . . . 31137 1 2 '3D HNCA' . . . 31137 1 3 '3D HNCACB' . . . 31137 1 4 '3D HNCO' . . . 31137 1 5 '3D CBCA(CO)NH' . . . 31137 1 6 '3D 1H-15N NOESY' . . . 31137 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 GLY C C 13 173.226 . . . . . . . A 1 GLY C . 31137 1 2 . 1 . 1 1 1 GLY CA C 13 45.456 . . . . . . . A 1 GLY CA . 31137 1 3 . 1 . 1 2 2 LEU H H 1 8.346 . . . . . . . A 2 LEU H . 31137 1 4 . 1 . 1 2 2 LEU C C 13 176.456 . . . . . . . A 2 LEU C . 31137 1 5 . 1 . 1 2 2 LEU CA C 13 54.745 . . . . . . . A 2 LEU CA . 31137 1 6 . 1 . 1 2 2 LEU CB C 13 42.034 . . . . . . . A 2 LEU CB . 31137 1 7 . 1 . 1 2 2 LEU N N 15 121.598 . . . . . . . A 2 LEU N . 31137 1 8 . 1 . 1 3 3 LEU H H 1 8.506 . . . . . . . A 3 LEU H . 31137 1 9 . 1 . 1 3 3 LEU C C 13 177.887 . . . . . . . A 3 LEU C . 31137 1 10 . 1 . 1 3 3 LEU CA C 13 55.965 . . . . . . . A 3 LEU CA . 31137 1 11 . 1 . 1 3 3 LEU CB C 13 44.208 . . . . . . . A 3 LEU CB . 31137 1 12 . 1 . 1 3 3 LEU N N 15 122.346 . . . . . . . A 3 LEU N . 31137 1 13 . 1 . 1 4 4 THR H H 1 8.234 . . . . . . . A 4 THR H . 31137 1 14 . 1 . 1 4 4 THR C C 13 175.197 . . . . . . . A 4 THR C . 31137 1 15 . 1 . 1 4 4 THR CA C 13 60.227 . . . . . . . A 4 THR CA . 31137 1 16 . 1 . 1 4 4 THR CB C 13 71.924 . . . . . . . A 4 THR CB . 31137 1 17 . 1 . 1 4 4 THR N N 15 111.079 . . . . . . . A 4 THR N . 31137 1 18 . 1 . 1 5 5 ARG H H 1 8.866 . . . . . . . A 5 ARG H . 31137 1 19 . 1 . 1 5 5 ARG C C 13 178.366 . . . . . . . A 5 ARG C . 31137 1 20 . 1 . 1 5 5 ARG CA C 13 60.103 . . . . . . . A 5 ARG CA . 31137 1 21 . 1 . 1 5 5 ARG CB C 13 29.843 . . . . . . . A 5 ARG CB . 31137 1 22 . 1 . 1 5 5 ARG N N 15 121.926 . . . . . . . A 5 ARG N . 31137 1 23 . 1 . 1 6 6 GLU H H 1 7.506 . . . . . . . A 6 GLU H . 31137 1 24 . 1 . 1 6 6 GLU C C 13 179.742 . . . . . . . A 6 GLU C . 31137 1 25 . 1 . 1 6 6 GLU CA C 13 58.510 . . . . . . . A 6 GLU CA . 31137 1 26 . 1 . 1 6 6 GLU CB C 13 30.012 . . . . . . . A 6 GLU CB . 31137 1 27 . 1 . 1 6 6 GLU N N 15 118.928 . . . . . . . A 6 GLU N . 31137 1 28 . 1 . 1 7 7 GLU H H 1 7.989 . . . . . . . A 7 GLU H . 31137 1 29 . 1 . 1 7 7 GLU C C 13 178.124 . . . . . . . A 7 GLU C . 31137 1 30 . 1 . 1 7 7 GLU CA C 13 61.751 . . . . . . . A 7 GLU CA . 31137 1 31 . 1 . 1 7 7 GLU CB C 13 28.626 . . . . . . . A 7 GLU CB . 31137 1 32 . 1 . 1 7 7 GLU N N 15 121.476 . . . . . . . A 7 GLU N . 31137 1 33 . 1 . 1 8 8 ILE H H 1 8.567 . . . . . . . A 8 ILE H . 31137 1 34 . 1 . 1 8 8 ILE C C 13 179.197 . . . . . . . A 8 ILE C . 31137 1 35 . 1 . 1 8 8 ILE CA C 13 57.561 . . . . . . . A 8 ILE CA . 31137 1 36 . 1 . 1 8 8 ILE CB C 13 42.363 . . . . . . . A 8 ILE CB . 31137 1 37 . 1 . 1 8 8 ILE N N 15 118.818 . . . . . . . A 8 ILE N . 31137 1 38 . 1 . 1 9 9 GLU H H 1 7.655 . . . . . . . A 9 GLU H . 31137 1 39 . 1 . 1 9 9 GLU C C 13 178.508 . . . . . . . A 9 GLU C . 31137 1 40 . 1 . 1 9 9 GLU CA C 13 58.403 . . . . . . . A 9 GLU CA . 31137 1 41 . 1 . 1 9 9 GLU CB C 13 29.718 . . . . . . . A 9 GLU CB . 31137 1 42 . 1 . 1 9 9 GLU N N 15 116.970 . . . . . . . A 9 GLU N . 31137 1 43 . 1 . 1 10 10 ALA H H 1 7.585 . . . . . . . A 10 ALA H . 31137 1 44 . 1 . 1 10 10 ALA C C 13 180.434 . . . . . . . A 10 ALA C . 31137 1 45 . 1 . 1 10 10 ALA CA C 13 55.129 . . . . . . . A 10 ALA CA . 31137 1 46 . 1 . 1 10 10 ALA CB C 13 18.053 . . . . . . . A 10 ALA CB . 31137 1 47 . 1 . 1 10 10 ALA N N 15 119.846 . . . . . . . A 10 ALA N . 31137 1 48 . 1 . 1 11 11 ALA H H 1 7.861 . . . . . . . A 11 ALA H . 31137 1 49 . 1 . 1 11 11 ALA C C 13 175.910 . . . . . . . A 11 ALA C . 31137 1 50 . 1 . 1 11 11 ALA CA C 13 54.703 . . . . . . . A 11 ALA CA . 31137 1 51 . 1 . 1 11 11 ALA CB C 13 18.241 . . . . . . . A 11 ALA CB . 31137 1 52 . 1 . 1 11 11 ALA N N 15 120.801 . . . . . . . A 11 ALA N . 31137 1 53 . 1 . 1 12 12 LEU H H 1 8.440 . . . . . . . A 12 LEU H . 31137 1 54 . 1 . 1 12 12 LEU C C 13 179.258 . . . . . . . A 12 LEU C . 31137 1 55 . 1 . 1 12 12 LEU CA C 13 57.877 . . . . . . . A 12 LEU CA . 31137 1 56 . 1 . 1 12 12 LEU CB C 13 41.603 . . . . . . . A 12 LEU CB . 31137 1 57 . 1 . 1 12 12 LEU N N 15 118.630 . . . . . . . A 12 LEU N . 31137 1 58 . 1 . 1 13 13 LYS H H 1 8.280 . . . . . . . A 13 LYS H . 31137 1 59 . 1 . 1 13 13 LYS C C 13 181.350 . . . . . . . A 13 LYS C . 31137 1 60 . 1 . 1 13 13 LYS CA C 13 60.018 . . . . . . . A 13 LYS CA . 31137 1 61 . 1 . 1 13 13 LYS CB C 13 32.158 . . . . . . . A 13 LYS CB . 31137 1 62 . 1 . 1 13 13 LYS N N 15 121.830 . . . . . . . A 13 LYS N . 31137 1 63 . 1 . 1 14 14 GLU H H 1 7.994 . . . . . . . A 14 GLU H . 31137 1 64 . 1 . 1 14 14 GLU C C 13 177.472 . . . . . . . A 14 GLU C . 31137 1 65 . 1 . 1 14 14 GLU CA C 13 59.068 . . . . . . . A 14 GLU CA . 31137 1 66 . 1 . 1 14 14 GLU CB C 13 29.338 . . . . . . . A 14 GLU CB . 31137 1 67 . 1 . 1 14 14 GLU N N 15 121.373 . . . . . . . A 14 GLU N . 31137 1 68 . 1 . 1 15 15 ALA H H 1 7.674 . . . . . . . A 15 ALA H . 31137 1 69 . 1 . 1 15 15 ALA C C 13 176.568 . . . . . . . A 15 ALA C . 31137 1 70 . 1 . 1 15 15 ALA CA C 13 52.052 . . . . . . . A 15 ALA CA . 31137 1 71 . 1 . 1 15 15 ALA CB C 13 19.035 . . . . . . . A 15 ALA CB . 31137 1 72 . 1 . 1 15 15 ALA N N 15 119.534 . . . . . . . A 15 ALA N . 31137 1 73 . 1 . 1 16 16 GLY H H 1 7.672 . . . . . . . A 16 GLY H . 31137 1 74 . 1 . 1 16 16 GLY C C 13 174.895 . . . . . . . A 16 GLY C . 31137 1 75 . 1 . 1 16 16 GLY CA C 13 45.906 . . . . . . . A 16 GLY CA . 31137 1 76 . 1 . 1 16 16 GLY N N 15 104.552 . . . . . . . A 16 GLY N . 31137 1 77 . 1 . 1 17 17 PHE H H 1 7.889 . . . . . . . A 17 PHE H . 31137 1 78 . 1 . 1 17 17 PHE C C 13 176.101 . . . . . . . A 17 PHE C . 31137 1 79 . 1 . 1 17 17 PHE CA C 13 58.487 . . . . . . . A 17 PHE CA . 31137 1 80 . 1 . 1 17 17 PHE CB C 13 39.977 . . . . . . . A 17 PHE CB . 31137 1 81 . 1 . 1 17 17 PHE N N 15 119.279 . . . . . . . A 17 PHE N . 31137 1 82 . 1 . 1 18 18 THR H H 1 8.885 . . . . . . . A 18 THR H . 31137 1 83 . 1 . 1 18 18 THR C C 13 175.457 . . . . . . . A 18 THR C . 31137 1 84 . 1 . 1 18 18 THR CA C 13 60.678 . . . . . . . A 18 THR CA . 31137 1 85 . 1 . 1 18 18 THR CB C 13 71.251 . . . . . . . A 18 THR CB . 31137 1 86 . 1 . 1 18 18 THR N N 15 113.000 . . . . . . . A 18 THR N . 31137 1 87 . 1 . 1 19 19 GLU H H 1 8.975 . . . . . . . A 19 GLU H . 31137 1 88 . 1 . 1 19 19 GLU C C 13 178.851 . . . . . . . A 19 GLU C . 31137 1 89 . 1 . 1 19 19 GLU CA C 13 60.679 . . . . . . . A 19 GLU CA . 31137 1 90 . 1 . 1 19 19 GLU CB C 13 29.321 . . . . . . . A 19 GLU CB . 31137 1 91 . 1 . 1 19 19 GLU N N 15 120.471 . . . . . . . A 19 GLU N . 31137 1 92 . 1 . 1 20 20 GLU H H 1 8.601 . . . . . . . A 20 GLU H . 31137 1 93 . 1 . 1 20 20 GLU C C 13 179.041 . . . . . . . A 20 GLU C . 31137 1 94 . 1 . 1 20 20 GLU CA C 13 59.723 . . . . . . . A 20 GLU CA . 31137 1 95 . 1 . 1 20 20 GLU CB C 13 29.395 . . . . . . . A 20 GLU CB . 31137 1 96 . 1 . 1 20 20 GLU N N 15 118.321 . . . . . . . A 20 GLU N . 31137 1 97 . 1 . 1 21 21 GLU H H 1 7.557 . . . . . . . A 21 GLU H . 31137 1 98 . 1 . 1 21 21 GLU C C 13 179.312 . . . . . . . A 21 GLU C . 31137 1 99 . 1 . 1 21 21 GLU CA C 13 59.188 . . . . . . . A 21 GLU CA . 31137 1 100 . 1 . 1 21 21 GLU CB C 13 30.191 . . . . . . . A 21 GLU CB . 31137 1 101 . 1 . 1 21 21 GLU N N 15 119.654 . . . . . . . A 21 GLU N . 31137 1 102 . 1 . 1 22 22 ILE H H 1 8.687 . . . . . . . A 22 ILE H . 31137 1 103 . 1 . 1 22 22 ILE C C 13 177.514 . . . . . . . A 22 ILE C . 31137 1 104 . 1 . 1 22 22 ILE CA C 13 66.569 . . . . . . . A 22 ILE CA . 31137 1 105 . 1 . 1 22 22 ILE CB C 13 37.951 . . . . . . . A 22 ILE CB . 31137 1 106 . 1 . 1 22 22 ILE N N 15 120.430 . . . . . . . A 22 ILE N . 31137 1 107 . 1 . 1 23 23 ARG H H 1 7.981 . . . . . . . A 23 ARG H . 31137 1 108 . 1 . 1 23 23 ARG C C 13 179.658 . . . . . . . A 23 ARG C . 31137 1 109 . 1 . 1 23 23 ARG CA C 13 60.063 . . . . . . . A 23 ARG CA . 31137 1 110 . 1 . 1 23 23 ARG CB C 13 29.960 . . . . . . . A 23 ARG CB . 31137 1 111 . 1 . 1 23 23 ARG N N 15 118.028 . . . . . . . A 23 ARG N . 31137 1 112 . 1 . 1 24 24 LYS H H 1 7.508 . . . . . . . A 24 LYS H . 31137 1 113 . 1 . 1 24 24 LYS C C 13 179.732 . . . . . . . A 24 LYS C . 31137 1 114 . 1 . 1 24 24 LYS CA C 13 59.894 . . . . . . . A 24 LYS CA . 31137 1 115 . 1 . 1 24 24 LYS CB C 13 32.480 . . . . . . . A 24 LYS CB . 31137 1 116 . 1 . 1 24 24 LYS N N 15 118.911 . . . . . . . A 24 LYS N . 31137 1 117 . 1 . 1 25 25 VAL H H 1 8.200 . . . . . . . A 25 VAL H . 31137 1 118 . 1 . 1 25 25 VAL C C 13 177.860 . . . . . . . A 25 VAL C . 31137 1 119 . 1 . 1 25 25 VAL CA C 13 66.851 . . . . . . . A 25 VAL CA . 31137 1 120 . 1 . 1 25 25 VAL CB C 13 31.327 . . . . . . . A 25 VAL CB . 31137 1 121 . 1 . 1 25 25 VAL N N 15 122.143 . . . . . . . A 25 VAL N . 31137 1 122 . 1 . 1 26 26 LEU H H 1 8.538 . . . . . . . A 26 LEU H . 31137 1 123 . 1 . 1 26 26 LEU CA C 13 58.077 . . . . . . . A 26 LEU CA . 31137 1 124 . 1 . 1 26 26 LEU CB C 13 40.397 . . . . . . . A 26 LEU CB . 31137 1 125 . 1 . 1 26 26 LEU N N 15 119.301 . . . . . . . A 26 LEU N . 31137 1 126 . 1 . 1 30 30 GLU C C 13 177.962 . . . . . . . A 30 GLU C . 31137 1 127 . 1 . 1 31 31 ARG H H 1 7.504 . . . . . . . A 31 ARG H . 31137 1 128 . 1 . 1 31 31 ARG C C 13 178.145 . . . . . . . A 31 ARG C . 31137 1 129 . 1 . 1 31 31 ARG CA C 13 57.652 . . . . . . . A 31 ARG CA . 31137 1 130 . 1 . 1 31 31 ARG CB C 13 30.726 . . . . . . . A 31 ARG CB . 31137 1 131 . 1 . 1 31 31 ARG N N 15 117.870 . . . . . . . A 31 ARG N . 31137 1 132 . 1 . 1 32 32 VAL H H 1 7.697 . . . . . . . A 32 VAL H . 31137 1 133 . 1 . 1 32 32 VAL C C 13 176.491 . . . . . . . A 32 VAL C . 31137 1 134 . 1 . 1 32 32 VAL CA C 13 63.953 . . . . . . . A 32 VAL CA . 31137 1 135 . 1 . 1 32 32 VAL CB C 13 31.672 . . . . . . . A 32 VAL CB . 31137 1 136 . 1 . 1 32 32 VAL N N 15 117.832 . . . . . . . A 32 VAL N . 31137 1 137 . 1 . 1 33 33 GLY H H 1 7.374 . . . . . . . A 33 GLY H . 31137 1 138 . 1 . 1 33 33 GLY C C 13 173.305 . . . . . . . A 33 GLY C . 31137 1 139 . 1 . 1 33 33 GLY CA C 13 45.260 . . . . . . . A 33 GLY CA . 31137 1 140 . 1 . 1 33 33 GLY N N 15 108.011 . . . . . . . A 33 GLY N . 31137 1 141 . 1 . 1 34 34 GLY H H 1 7.974 . . . . . . . A 34 GLY H . 31137 1 142 . 1 . 1 34 34 GLY C C 13 174.060 . . . . . . . A 34 GLY C . 31137 1 143 . 1 . 1 34 34 GLY CA C 13 44.998 . . . . . . . A 34 GLY CA . 31137 1 144 . 1 . 1 34 34 GLY N N 15 104.865 . . . . . . . A 34 GLY N . 31137 1 145 . 1 . 1 35 35 GLU H H 1 8.178 . . . . . . . A 35 GLU H . 31137 1 146 . 1 . 1 35 35 GLU C C 13 175.909 . . . . . . . A 35 GLU C . 31137 1 147 . 1 . 1 35 35 GLU CA C 13 55.842 . . . . . . . A 35 GLU CA . 31137 1 148 . 1 . 1 35 35 GLU CB C 13 30.621 . . . . . . . A 35 GLU CB . 31137 1 149 . 1 . 1 35 35 GLU N N 15 120.303 . . . . . . . A 35 GLU N . 31137 1 150 . 1 . 1 36 36 ARG H H 1 8.531 . . . . . . . A 36 ARG H . 31137 1 151 . 1 . 1 36 36 ARG C C 13 175.262 . . . . . . . A 36 ARG C . 31137 1 152 . 1 . 1 36 36 ARG CA C 13 54.885 . . . . . . . A 36 ARG CA . 31137 1 153 . 1 . 1 36 36 ARG CB C 13 32.692 . . . . . . . A 36 ARG CB . 31137 1 154 . 1 . 1 36 36 ARG N N 15 124.240 . . . . . . . A 36 ARG N . 31137 1 155 . 1 . 1 37 37 LYS H H 1 8.899 . . . . . . . A 37 LYS H . 31137 1 156 . 1 . 1 37 37 LYS C C 13 174.281 . . . . . . . A 37 LYS C . 31137 1 157 . 1 . 1 37 37 LYS CA C 13 55.268 . . . . . . . A 37 LYS CA . 31137 1 158 . 1 . 1 37 37 LYS CB C 13 35.538 . . . . . . . A 37 LYS CB . 31137 1 159 . 1 . 1 37 37 LYS N N 15 123.439 . . . . . . . A 37 LYS N . 31137 1 160 . 1 . 1 38 38 VAL H H 1 8.595 . . . . . . . A 38 VAL H . 31137 1 161 . 1 . 1 38 38 VAL C C 13 174.269 . . . . . . . A 38 VAL C . 31137 1 162 . 1 . 1 38 38 VAL CA C 13 61.451 . . . . . . . A 38 VAL CA . 31137 1 163 . 1 . 1 38 38 VAL CB C 13 32.848 . . . . . . . A 38 VAL CB . 31137 1 164 . 1 . 1 38 38 VAL N N 15 123.494 . . . . . . . A 38 VAL N . 31137 1 165 . 1 . 1 39 39 LEU H H 1 9.349 . . . . . . . A 39 LEU H . 31137 1 166 . 1 . 1 39 39 LEU C C 13 174.605 . . . . . . . A 39 LEU C . 31137 1 167 . 1 . 1 39 39 LEU CA C 13 53.773 . . . . . . . A 39 LEU CA . 31137 1 168 . 1 . 1 39 39 LEU CB C 13 45.690 . . . . . . . A 39 LEU CB . 31137 1 169 . 1 . 1 39 39 LEU N N 15 127.594 . . . . . . . A 39 LEU N . 31137 1 170 . 1 . 1 40 40 LYS H H 1 8.556 . . . . . . . A 40 LYS H . 31137 1 171 . 1 . 1 40 40 LYS C C 13 179.714 . . . . . . . A 40 LYS C . 31137 1 172 . 1 . 1 40 40 LYS CA C 13 55.198 . . . . . . . A 40 LYS CA . 31137 1 173 . 1 . 1 40 40 LYS CB C 13 34.180 . . . . . . . A 40 LYS CB . 31137 1 174 . 1 . 1 40 40 LYS N N 15 122.906 . . . . . . . A 40 LYS N . 31137 1 175 . 1 . 1 41 41 VAL H H 1 7.784 . . . . . . . A 41 VAL H . 31137 1 176 . 1 . 1 41 41 VAL C C 13 177.738 . . . . . . . A 41 VAL C . 31137 1 177 . 1 . 1 41 41 VAL CA C 13 59.287 . . . . . . . A 41 VAL CA . 31137 1 178 . 1 . 1 41 41 VAL CB C 13 29.573 . . . . . . . A 41 VAL CB . 31137 1 179 . 1 . 1 41 41 VAL N N 15 121.474 . . . . . . . A 41 VAL N . 31137 1 180 . 1 . 1 42 42 ALA H H 1 8.125 . . . . . . . A 42 ALA H . 31137 1 181 . 1 . 1 42 42 ALA C C 13 176.991 . . . . . . . A 42 ALA C . 31137 1 182 . 1 . 1 42 42 ALA CA C 13 52.539 . . . . . . . A 42 ALA CA . 31137 1 183 . 1 . 1 42 42 ALA CB C 13 19.162 . . . . . . . A 42 ALA CB . 31137 1 184 . 1 . 1 42 42 ALA N N 15 118.632 . . . . . . . A 42 ALA N . 31137 1 185 . 1 . 1 43 43 GLY H H 1 7.585 . . . . . . . A 43 GLY H . 31137 1 186 . 1 . 1 43 43 GLY C C 13 174.102 . . . . . . . A 43 GLY C . 31137 1 187 . 1 . 1 43 43 GLY CA C 13 45.464 . . . . . . . A 43 GLY CA . 31137 1 188 . 1 . 1 43 43 GLY N N 15 106.743 . . . . . . . A 43 GLY N . 31137 1 189 . 1 . 1 44 44 LYS H H 1 8.144 . . . . . . . A 44 LYS H . 31137 1 190 . 1 . 1 44 44 LYS C C 13 174.671 . . . . . . . A 44 LYS C . 31137 1 191 . 1 . 1 44 44 LYS CA C 13 55.268 . . . . . . . A 44 LYS CA . 31137 1 192 . 1 . 1 44 44 LYS CB C 13 34.407 . . . . . . . A 44 LYS CB . 31137 1 193 . 1 . 1 44 44 LYS N N 15 120.373 . . . . . . . A 44 LYS N . 31137 1 194 . 1 . 1 45 45 ILE H H 1 8.510 . . . . . . . A 45 ILE H . 31137 1 195 . 1 . 1 45 45 ILE C C 13 173.621 . . . . . . . A 45 ILE C . 31137 1 196 . 1 . 1 45 45 ILE CA C 13 59.671 . . . . . . . A 45 ILE CA . 31137 1 197 . 1 . 1 45 45 ILE CB C 13 39.136 . . . . . . . A 45 ILE CB . 31137 1 198 . 1 . 1 45 45 ILE N N 15 120.686 . . . . . . . A 45 ILE N . 31137 1 199 . 1 . 1 46 46 LEU H H 1 9.158 . . . . . . . A 46 LEU H . 31137 1 200 . 1 . 1 46 46 LEU C C 13 174.724 . . . . . . . A 46 LEU C . 31137 1 201 . 1 . 1 46 46 LEU CA C 13 53.211 . . . . . . . A 46 LEU CA . 31137 1 202 . 1 . 1 46 46 LEU CB C 13 45.542 . . . . . . . A 46 LEU CB . 31137 1 203 . 1 . 1 46 46 LEU N N 15 128.805 . . . . . . . A 46 LEU N . 31137 1 204 . 1 . 1 47 47 ILE H H 1 9.404 . . . . . . . A 47 ILE H . 31137 1 205 . 1 . 1 47 47 ILE C C 13 174.579 . . . . . . . A 47 ILE C . 31137 1 206 . 1 . 1 47 47 ILE CA C 13 60.502 . . . . . . . A 47 ILE CA . 31137 1 207 . 1 . 1 47 47 ILE CB C 13 39.958 . . . . . . . A 47 ILE CB . 31137 1 208 . 1 . 1 47 47 ILE N N 15 124.574 . . . . . . . A 47 ILE N . 31137 1 209 . 1 . 1 48 48 ILE H H 1 9.000 . . . . . . . A 48 ILE H . 31137 1 210 . 1 . 1 48 48 ILE C C 13 175.536 . . . . . . . A 48 ILE C . 31137 1 211 . 1 . 1 48 48 ILE CA C 13 59.891 . . . . . . . A 48 ILE CA . 31137 1 212 . 1 . 1 48 48 ILE CB C 13 40.924 . . . . . . . A 48 ILE CB . 31137 1 213 . 1 . 1 48 48 ILE N N 15 126.293 . . . . . . . A 48 ILE N . 31137 1 214 . 1 . 1 49 49 VAL H H 1 9.059 . . . . . . . A 49 VAL H . 31137 1 215 . 1 . 1 49 49 VAL CA C 13 61.418 . . . . . . . A 49 VAL CA . 31137 1 216 . 1 . 1 49 49 VAL CB C 13 33.651 . . . . . . . A 49 VAL CB . 31137 1 217 . 1 . 1 49 49 VAL N N 15 127.181 . . . . . . . A 49 VAL N . 31137 1 218 . 1 . 1 50 50 GLU C C 13 173.630 . . . . . . . A 50 GLU C . 31137 1 219 . 1 . 1 51 51 LYS H H 1 8.144 . . . . . . . A 51 LYS H . 31137 1 220 . 1 . 1 51 51 LYS C C 13 175.773 . . . . . . . A 51 LYS C . 31137 1 221 . 1 . 1 51 51 LYS CA C 13 54.998 . . . . . . . A 51 LYS CA . 31137 1 222 . 1 . 1 51 51 LYS CB C 13 34.068 . . . . . . . A 51 LYS CB . 31137 1 223 . 1 . 1 51 51 LYS N N 15 120.167 . . . . . . . A 51 LYS N . 31137 1 224 . 1 . 1 52 52 ARG H H 1 8.729 . . . . . . . A 52 ARG H . 31137 1 225 . 1 . 1 52 52 ARG C C 13 174.340 . . . . . . . A 52 ARG C . 31137 1 226 . 1 . 1 52 52 ARG CA C 13 60.711 . . . . . . . A 52 ARG CA . 31137 1 227 . 1 . 1 52 52 ARG CB C 13 34.293 . . . . . . . A 52 ARG CB . 31137 1 228 . 1 . 1 52 52 ARG N N 15 125.016 . . . . . . . A 52 ARG N . 31137 1 229 . 1 . 1 53 53 ALA H H 1 9.062 . . . . . . . A 53 ALA H . 31137 1 230 . 1 . 1 53 53 ALA C C 13 177.076 . . . . . . . A 53 ALA C . 31137 1 231 . 1 . 1 53 53 ALA CA C 13 53.080 . . . . . . . A 53 ALA CA . 31137 1 232 . 1 . 1 53 53 ALA CB C 13 17.609 . . . . . . . A 53 ALA CB . 31137 1 233 . 1 . 1 53 53 ALA N N 15 129.491 . . . . . . . A 53 ALA N . 31137 1 234 . 1 . 1 54 54 GLY H H 1 8.437 . . . . . . . A 54 GLY H . 31137 1 235 . 1 . 1 54 54 GLY C C 13 173.560 . . . . . . . A 54 GLY C . 31137 1 236 . 1 . 1 54 54 GLY CA C 13 45.712 . . . . . . . A 54 GLY CA . 31137 1 237 . 1 . 1 54 54 GLY N N 15 105.146 . . . . . . . A 54 GLY N . 31137 1 238 . 1 . 1 55 55 SER H H 1 8.825 . . . . . . . A 55 SER H . 31137 1 239 . 1 . 1 55 55 SER C C 13 172.971 . . . . . . . A 55 SER C . 31137 1 240 . 1 . 1 55 55 SER CA C 13 59.419 . . . . . . . A 55 SER CA . 31137 1 241 . 1 . 1 55 55 SER CB C 13 65.037 . . . . . . . A 55 SER CB . 31137 1 242 . 1 . 1 55 55 SER N N 15 118.853 . . . . . . . A 55 SER N . 31137 1 243 . 1 . 1 56 56 ARG H H 1 8.975 . . . . . . . A 56 ARG H . 31137 1 244 . 1 . 1 56 56 ARG C C 13 173.560 . . . . . . . A 56 ARG C . 31137 1 245 . 1 . 1 56 56 ARG CA C 13 54.657 . . . . . . . A 56 ARG CA . 31137 1 246 . 1 . 1 56 56 ARG CB C 13 34.358 . . . . . . . A 56 ARG CB . 31137 1 247 . 1 . 1 56 56 ARG N N 15 121.712 . . . . . . . A 56 ARG N . 31137 1 248 . 1 . 1 57 57 LEU H H 1 8.685 . . . . . . . A 57 LEU H . 31137 1 249 . 1 . 1 57 57 LEU C C 13 174.449 . . . . . . . A 57 LEU C . 31137 1 250 . 1 . 1 57 57 LEU CA C 13 53.882 . . . . . . . A 57 LEU CA . 31137 1 251 . 1 . 1 57 57 LEU CB C 13 46.242 . . . . . . . A 57 LEU CB . 31137 1 252 . 1 . 1 57 57 LEU N N 15 123.119 . . . . . . . A 57 LEU N . 31137 1 253 . 1 . 1 58 58 LEU H H 1 9.233 . . . . . . . A 58 LEU H . 31137 1 254 . 1 . 1 58 58 LEU C C 13 174.456 . . . . . . . A 58 LEU C . 31137 1 255 . 1 . 1 58 58 LEU CA C 13 53.949 . . . . . . . A 58 LEU CA . 31137 1 256 . 1 . 1 58 58 LEU CB C 13 45.653 . . . . . . . A 58 LEU CB . 31137 1 257 . 1 . 1 58 58 LEU N N 15 124.385 . . . . . . . A 58 LEU N . 31137 1 258 . 1 . 1 59 59 LEU H H 1 9.153 . . . . . . . A 59 LEU H . 31137 1 259 . 1 . 1 59 59 LEU C C 13 174.677 . . . . . . . A 59 LEU C . 31137 1 260 . 1 . 1 59 59 LEU CA C 13 53.706 . . . . . . . A 59 LEU CA . 31137 1 261 . 1 . 1 59 59 LEU CB C 13 45.057 . . . . . . . A 59 LEU CB . 31137 1 262 . 1 . 1 59 59 LEU N N 15 125.115 . . . . . . . A 59 LEU N . 31137 1 263 . 1 . 1 60 60 LEU H H 1 9.443 . . . . . . . A 60 LEU H . 31137 1 264 . 1 . 1 60 60 LEU C C 13 180.724 . . . . . . . A 60 LEU C . 31137 1 265 . 1 . 1 60 60 LEU CA C 13 54.930 . . . . . . . A 60 LEU CA . 31137 1 266 . 1 . 1 60 60 LEU CB C 13 43.331 . . . . . . . A 60 LEU CB . 31137 1 267 . 1 . 1 60 60 LEU N N 15 126.602 . . . . . . . A 60 LEU N . 31137 1 268 . 1 . 1 61 61 TYR H H 1 8.437 . . . . . . . A 61 TYR H . 31137 1 269 . 1 . 1 61 61 TYR C C 13 173.270 . . . . . . . A 61 TYR C . 31137 1 270 . 1 . 1 61 61 TYR CA C 13 58.054 . . . . . . . A 61 TYR CA . 31137 1 271 . 1 . 1 61 61 TYR CB C 13 39.680 . . . . . . . A 61 TYR CB . 31137 1 272 . 1 . 1 61 61 TYR N N 15 118.663 . . . . . . . A 61 TYR N . 31137 1 273 . 1 . 1 62 62 ALA H H 1 8.802 . . . . . . . A 62 ALA H . 31137 1 274 . 1 . 1 62 62 ALA C C 13 176.734 . . . . . . . A 62 ALA C . 31137 1 275 . 1 . 1 62 62 ALA CA C 13 52.956 . . . . . . . A 62 ALA CA . 31137 1 276 . 1 . 1 62 62 ALA CB C 13 17.302 . . . . . . . A 62 ALA CB . 31137 1 277 . 1 . 1 62 62 ALA N N 15 127.964 . . . . . . . A 62 ALA N . 31137 1 278 . 1 . 1 63 63 GLY H H 1 6.510 . . . . . . . A 63 GLY H . 31137 1 279 . 1 . 1 63 63 GLY C C 13 173.729 . . . . . . . A 63 GLY C . 31137 1 280 . 1 . 1 63 63 GLY CA C 13 45.696 . . . . . . . A 63 GLY CA . 31137 1 281 . 1 . 1 63 63 GLY N N 15 102.092 . . . . . . . A 63 GLY N . 31137 1 282 . 1 . 1 64 64 ARG H H 1 8.174 . . . . . . . A 64 ARG H . 31137 1 283 . 1 . 1 64 64 ARG C C 13 173.657 . . . . . . . A 64 ARG C . 31137 1 284 . 1 . 1 64 64 ARG CA C 13 55.674 . . . . . . . A 64 ARG CA . 31137 1 285 . 1 . 1 64 64 ARG CB C 13 30.254 . . . . . . . A 64 ARG CB . 31137 1 286 . 1 . 1 64 64 ARG N N 15 120.405 . . . . . . . A 64 ARG N . 31137 1 287 . 1 . 1 65 65 VAL H H 1 8.155 . . . . . . . A 65 VAL H . 31137 1 288 . 1 . 1 65 65 VAL C C 13 175.441 . . . . . . . A 65 VAL C . 31137 1 289 . 1 . 1 65 65 VAL CA C 13 61.255 . . . . . . . A 65 VAL CA . 31137 1 290 . 1 . 1 65 65 VAL CB C 13 33.730 . . . . . . . A 65 VAL CB . 31137 1 291 . 1 . 1 65 65 VAL N N 15 120.461 . . . . . . . A 65 VAL N . 31137 1 292 . 1 . 1 66 66 ILE H H 1 8.993 . . . . . . . A 66 ILE H . 31137 1 293 . 1 . 1 66 66 ILE C C 13 173.608 . . . . . . . A 66 ILE C . 31137 1 294 . 1 . 1 66 66 ILE CA C 13 60.349 . . . . . . . A 66 ILE CA . 31137 1 295 . 1 . 1 66 66 ILE CB C 13 40.412 . . . . . . . A 66 ILE CB . 31137 1 296 . 1 . 1 66 66 ILE N N 15 128.445 . . . . . . . A 66 ILE N . 31137 1 297 . 1 . 1 67 67 GLU H H 1 8.578 . . . . . . . A 67 GLU H . 31137 1 298 . 1 . 1 67 67 GLU C C 13 175.360 . . . . . . . A 67 GLU C . 31137 1 299 . 1 . 1 67 67 GLU CA C 13 54.325 . . . . . . . A 67 GLU CA . 31137 1 300 . 1 . 1 67 67 GLU CB C 13 33.336 . . . . . . . A 67 GLU CB . 31137 1 301 . 1 . 1 67 67 GLU N N 15 126.786 . . . . . . . A 67 GLU N . 31137 1 302 . 1 . 1 68 68 LYS H H 1 9.011 . . . . . . . A 68 LYS H . 31137 1 303 . 1 . 1 68 68 LYS C C 13 174.772 . . . . . . . A 68 LYS C . 31137 1 304 . 1 . 1 68 68 LYS CA C 13 54.661 . . . . . . . A 68 LYS CA . 31137 1 305 . 1 . 1 68 68 LYS CB C 13 35.424 . . . . . . . A 68 LYS CB . 31137 1 306 . 1 . 1 68 68 LYS N N 15 125.011 . . . . . . . A 68 LYS N . 31137 1 307 . 1 . 1 69 69 GLU H H 1 8.741 . . . . . . . A 69 GLU H . 31137 1 308 . 1 . 1 69 69 GLU C C 13 176.128 . . . . . . . A 69 GLU C . 31137 1 309 . 1 . 1 69 69 GLU CA C 13 55.454 . . . . . . . A 69 GLU CA . 31137 1 310 . 1 . 1 69 69 GLU CB C 13 32.243 . . . . . . . A 69 GLU CB . 31137 1 311 . 1 . 1 69 69 GLU N N 15 124.516 . . . . . . . A 69 GLU N . 31137 1 312 . 1 . 1 70 70 GLY H H 1 8.568 . . . . . . . A 70 GLY H . 31137 1 313 . 1 . 1 70 70 GLY C C 13 178.074 . . . . . . . A 70 GLY C . 31137 1 314 . 1 . 1 70 70 GLY CA C 13 46.608 . . . . . . . A 70 GLY CA . 31137 1 315 . 1 . 1 70 70 GLY N N 15 109.419 . . . . . . . A 70 GLY N . 31137 1 316 . 1 . 1 71 71 MET H H 1 8.351 . . . . . . . A 71 MET H . 31137 1 317 . 1 . 1 71 71 MET C C 13 176.638 . . . . . . . A 71 MET C . 31137 1 318 . 1 . 1 71 71 MET CA C 13 56.129 . . . . . . . A 71 MET CA . 31137 1 319 . 1 . 1 71 71 MET CB C 13 34.812 . . . . . . . A 71 MET CB . 31137 1 320 . 1 . 1 71 71 MET N N 15 119.022 . . . . . . . A 71 MET N . 31137 1 321 . 1 . 1 72 72 SER H H 1 9.184 . . . . . . . A 72 SER H . 31137 1 322 . 1 . 1 72 72 SER C C 13 175.048 . . . . . . . A 72 SER C . 31137 1 323 . 1 . 1 72 72 SER CA C 13 57.142 . . . . . . . A 72 SER CA . 31137 1 324 . 1 . 1 72 72 SER CB C 13 65.709 . . . . . . . A 72 SER CB . 31137 1 325 . 1 . 1 72 72 SER N N 15 120.353 . . . . . . . A 72 SER N . 31137 1 326 . 1 . 1 73 73 ARG H H 1 8.908 . . . . . . . A 73 ARG H . 31137 1 327 . 1 . 1 73 73 ARG CA C 13 59.733 . . . . . . . A 73 ARG CA . 31137 1 328 . 1 . 1 73 73 ARG CB C 13 29.679 . . . . . . . A 73 ARG CB . 31137 1 329 . 1 . 1 73 73 ARG N N 15 122.139 . . . . . . . A 73 ARG N . 31137 1 330 . 1 . 1 74 74 GLU C C 13 177.924 . . . . . . . A 74 GLU C . 31137 1 331 . 1 . 1 75 75 GLU H H 1 8.997 . . . . . . . A 75 GLU H . 31137 1 332 . 1 . 1 75 75 GLU C C 13 179.789 . . . . . . . A 75 GLU C . 31137 1 333 . 1 . 1 75 75 GLU CA C 13 60.486 . . . . . . . A 75 GLU CA . 31137 1 334 . 1 . 1 75 75 GLU CB C 13 28.792 . . . . . . . A 75 GLU CB . 31137 1 335 . 1 . 1 75 75 GLU N N 15 117.533 . . . . . . . A 75 GLU N . 31137 1 336 . 1 . 1 76 76 VAL H H 1 7.757 . . . . . . . A 76 VAL H . 31137 1 337 . 1 . 1 76 76 VAL C C 13 177.467 . . . . . . . A 76 VAL C . 31137 1 338 . 1 . 1 76 76 VAL CA C 13 58.915 . . . . . . . A 76 VAL CA . 31137 1 339 . 1 . 1 76 76 VAL CB C 13 30.851 . . . . . . . A 76 VAL CB . 31137 1 340 . 1 . 1 76 76 VAL N N 15 119.835 . . . . . . . A 76 VAL N . 31137 1 341 . 1 . 1 77 77 GLU H H 1 8.694 . . . . . . . A 77 GLU H . 31137 1 342 . 1 . 1 77 77 GLU C C 13 178.755 . . . . . . . A 77 GLU C . 31137 1 343 . 1 . 1 77 77 GLU CA C 13 60.555 . . . . . . . A 77 GLU CA . 31137 1 344 . 1 . 1 77 77 GLU CB C 13 28.742 . . . . . . . A 77 GLU CB . 31137 1 345 . 1 . 1 77 77 GLU N N 15 119.277 . . . . . . . A 77 GLU N . 31137 1 346 . 1 . 1 78 78 ALA H H 1 7.769 . . . . . . . A 78 ALA H . 31137 1 347 . 1 . 1 78 78 ALA C C 13 180.714 . . . . . . . A 78 ALA C . 31137 1 348 . 1 . 1 78 78 ALA CA C 13 55.191 . . . . . . . A 78 ALA CA . 31137 1 349 . 1 . 1 78 78 ALA CB C 13 17.842 . . . . . . . A 78 ALA CB . 31137 1 350 . 1 . 1 78 78 ALA N N 15 121.392 . . . . . . . A 78 ALA N . 31137 1 351 . 1 . 1 79 79 ILE H H 1 7.755 . . . . . . . A 79 ILE H . 31137 1 352 . 1 . 1 79 79 ILE C C 13 177.515 . . . . . . . A 79 ILE C . 31137 1 353 . 1 . 1 79 79 ILE CA C 13 64.792 . . . . . . . A 79 ILE CA . 31137 1 354 . 1 . 1 79 79 ILE CB C 13 37.293 . . . . . . . A 79 ILE CB . 31137 1 355 . 1 . 1 79 79 ILE N N 15 118.714 . . . . . . . A 79 ILE N . 31137 1 356 . 1 . 1 80 80 LYS H H 1 8.401 . . . . . . . A 80 LYS H . 31137 1 357 . 1 . 1 80 80 LYS C C 13 179.189 . . . . . . . A 80 LYS C . 31137 1 358 . 1 . 1 80 80 LYS CA C 13 60.773 . . . . . . . A 80 LYS CA . 31137 1 359 . 1 . 1 80 80 LYS CB C 13 32.134 . . . . . . . A 80 LYS CB . 31137 1 360 . 1 . 1 80 80 LYS N N 15 119.879 . . . . . . . A 80 LYS N . 31137 1 361 . 1 . 1 81 81 GLN H H 1 8.202 . . . . . . . A 81 GLN H . 31137 1 362 . 1 . 1 81 81 GLN C C 13 178.667 . . . . . . . A 81 GLN C . 31137 1 363 . 1 . 1 81 81 GLN CA C 13 58.859 . . . . . . . A 81 GLN CA . 31137 1 364 . 1 . 1 81 81 GLN CB C 13 28.037 . . . . . . . A 81 GLN CB . 31137 1 365 . 1 . 1 81 81 GLN N N 15 118.501 . . . . . . . A 81 GLN N . 31137 1 366 . 1 . 1 82 82 LEU H H 1 7.760 . . . . . . . A 82 LEU H . 31137 1 367 . 1 . 1 82 82 LEU C C 13 179.269 . . . . . . . A 82 LEU C . 31137 1 368 . 1 . 1 82 82 LEU CA C 13 58.088 . . . . . . . A 82 LEU CA . 31137 1 369 . 1 . 1 82 82 LEU CB C 13 42.114 . . . . . . . A 82 LEU CB . 31137 1 370 . 1 . 1 82 82 LEU N N 15 120.960 . . . . . . . A 82 LEU N . 31137 1 371 . 1 . 1 83 83 ILE H H 1 8.129 . . . . . . . A 83 ILE H . 31137 1 372 . 1 . 1 83 83 ILE C C 13 179.693 . . . . . . . A 83 ILE C . 31137 1 373 . 1 . 1 83 83 ILE CA C 13 64.537 . . . . . . . A 83 ILE CA . 31137 1 374 . 1 . 1 83 83 ILE CB C 13 37.584 . . . . . . . A 83 ILE CB . 31137 1 375 . 1 . 1 83 83 ILE N N 15 117.674 . . . . . . . A 83 ILE N . 31137 1 376 . 1 . 1 84 84 SER H H 1 8.191 . . . . . . . A 84 SER H . 31137 1 377 . 1 . 1 84 84 SER C C 13 174.935 . . . . . . . A 84 SER C . 31137 1 378 . 1 . 1 84 84 SER CA C 13 61.472 . . . . . . . A 84 SER CA . 31137 1 379 . 1 . 1 84 84 SER CB C 13 63.275 . . . . . . . A 84 SER CB . 31137 1 380 . 1 . 1 84 84 SER N N 15 116.305 . . . . . . . A 84 SER N . 31137 1 381 . 1 . 1 85 85 ALA H H 1 7.730 . . . . . . . A 85 ALA H . 31137 1 382 . 1 . 1 85 85 ALA C C 13 177.975 . . . . . . . A 85 ALA C . 31137 1 383 . 1 . 1 85 85 ALA CA C 13 52.550 . . . . . . . A 85 ALA CA . 31137 1 384 . 1 . 1 85 85 ALA CB C 13 18.924 . . . . . . . A 85 ALA CB . 31137 1 385 . 1 . 1 85 85 ALA N N 15 121.983 . . . . . . . A 85 ALA N . 31137 1 386 . 1 . 1 86 86 GLY H H 1 7.733 . . . . . . . A 86 GLY H . 31137 1 387 . 1 . 1 86 86 GLY C C 13 174.269 . . . . . . . A 86 GLY C . 31137 1 388 . 1 . 1 86 86 GLY CA C 13 45.629 . . . . . . . A 86 GLY CA . 31137 1 389 . 1 . 1 86 86 GLY N N 15 106.423 . . . . . . . A 86 GLY N . 31137 1 390 . 1 . 1 87 87 ALA H H 1 7.754 . . . . . . . A 87 ALA H . 31137 1 391 . 1 . 1 87 87 ALA C C 13 177.457 . . . . . . . A 87 ALA C . 31137 1 392 . 1 . 1 87 87 ALA CA C 13 52.382 . . . . . . . A 87 ALA CA . 31137 1 393 . 1 . 1 87 87 ALA CB C 13 20.479 . . . . . . . A 87 ALA CB . 31137 1 394 . 1 . 1 87 87 ALA N N 15 123.059 . . . . . . . A 87 ALA N . 31137 1 395 . 1 . 1 88 88 THR H H 1 8.445 . . . . . . . A 88 THR H . 31137 1 396 . 1 . 1 88 88 THR C C 13 175.867 . . . . . . . A 88 THR C . 31137 1 397 . 1 . 1 88 88 THR CA C 13 60.654 . . . . . . . A 88 THR CA . 31137 1 398 . 1 . 1 88 88 THR CB C 13 71.455 . . . . . . . A 88 THR CB . 31137 1 399 . 1 . 1 88 88 THR N N 15 111.361 . . . . . . . A 88 THR N . 31137 1 400 . 1 . 1 89 89 VAL H H 1 8.647 . . . . . . . A 89 VAL H . 31137 1 401 . 1 . 1 89 89 VAL C C 13 179.901 . . . . . . . A 89 VAL C . 31137 1 402 . 1 . 1 89 89 VAL CA C 13 66.698 . . . . . . . A 89 VAL CA . 31137 1 403 . 1 . 1 89 89 VAL CB C 13 31.297 . . . . . . . A 89 VAL CB . 31137 1 404 . 1 . 1 89 89 VAL N N 15 119.637 . . . . . . . A 89 VAL N . 31137 1 405 . 1 . 1 90 90 GLU H H 1 7.708 . . . . . . . A 90 GLU H . 31137 1 406 . 1 . 1 90 90 GLU C C 13 178.687 . . . . . . . A 90 GLU C . 31137 1 407 . 1 . 1 90 90 GLU CA C 13 59.207 . . . . . . . A 90 GLU CA . 31137 1 408 . 1 . 1 90 90 GLU CB C 13 30.029 . . . . . . . A 90 GLU CB . 31137 1 409 . 1 . 1 90 90 GLU N N 15 120.725 . . . . . . . A 90 GLU N . 31137 1 410 . 1 . 1 91 91 GLU H H 1 8.037 . . . . . . . A 91 GLU H . 31137 1 411 . 1 . 1 91 91 GLU C C 13 179.730 . . . . . . . A 91 GLU C . 31137 1 412 . 1 . 1 91 91 GLU CA C 13 59.067 . . . . . . . A 91 GLU CA . 31137 1 413 . 1 . 1 91 91 GLU CB C 13 30.756 . . . . . . . A 91 GLU CB . 31137 1 414 . 1 . 1 91 91 GLU N N 15 118.703 . . . . . . . A 91 GLU N . 31137 1 415 . 1 . 1 92 92 ILE H H 1 8.151 . . . . . . . A 92 ILE H . 31137 1 416 . 1 . 1 92 92 ILE C C 13 177.193 . . . . . . . A 92 ILE C . 31137 1 417 . 1 . 1 92 92 ILE CA C 13 65.991 . . . . . . . A 92 ILE CA . 31137 1 418 . 1 . 1 92 92 ILE CB C 13 37.976 . . . . . . . A 92 ILE CB . 31137 1 419 . 1 . 1 92 92 ILE N N 15 121.930 . . . . . . . A 92 ILE N . 31137 1 420 . 1 . 1 93 93 GLU H H 1 8.722 . . . . . . . A 93 GLU H . 31137 1 421 . 1 . 1 93 93 GLU C C 13 178.207 . . . . . . . A 93 GLU C . 31137 1 422 . 1 . 1 93 93 GLU CA C 13 60.789 . . . . . . . A 93 GLU CA . 31137 1 423 . 1 . 1 93 93 GLU CB C 13 29.721 . . . . . . . A 93 GLU CB . 31137 1 424 . 1 . 1 93 93 GLU N N 15 119.944 . . . . . . . A 93 GLU N . 31137 1 425 . 1 . 1 94 94 ALA H H 1 7.790 . . . . . . . A 94 ALA H . 31137 1 426 . 1 . 1 94 94 ALA C C 13 180.394 . . . . . . . A 94 ALA C . 31137 1 427 . 1 . 1 94 94 ALA CA C 13 55.252 . . . . . . . A 94 ALA CA . 31137 1 428 . 1 . 1 94 94 ALA CB C 13 18.113 . . . . . . . A 94 ALA CB . 31137 1 429 . 1 . 1 94 94 ALA N N 15 119.305 . . . . . . . A 94 ALA N . 31137 1 430 . 1 . 1 95 95 ILE H H 1 7.584 . . . . . . . A 95 ILE H . 31137 1 431 . 1 . 1 95 95 ILE C C 13 178.105 . . . . . . . A 95 ILE C . 31137 1 432 . 1 . 1 95 95 ILE CA C 13 64.334 . . . . . . . A 95 ILE CA . 31137 1 433 . 1 . 1 95 95 ILE CB C 13 37.719 . . . . . . . A 95 ILE CB . 31137 1 434 . 1 . 1 95 95 ILE N N 15 119.192 . . . . . . . A 95 ILE N . 31137 1 435 . 1 . 1 96 96 ILE H H 1 8.075 . . . . . . . A 96 ILE H . 31137 1 436 . 1 . 1 96 96 ILE CA C 13 65.117 . . . . . . . A 96 ILE CA . 31137 1 437 . 1 . 1 96 96 ILE CB C 13 37.206 . . . . . . . A 96 ILE CB . 31137 1 438 . 1 . 1 96 96 ILE N N 15 120.224 . . . . . . . A 96 ILE N . 31137 1 439 . 1 . 1 97 97 LYS C C 13 178.386 . . . . . . . A 97 LYS C . 31137 1 440 . 1 . 1 97 97 LYS CA C 13 58.510 . . . . . . . A 97 LYS CA . 31137 1 441 . 1 . 1 98 98 ARG H H 1 7.504 . . . . . . . A 98 ARG H . 31137 1 442 . 1 . 1 98 98 ARG C C 13 177.997 . . . . . . . A 98 ARG C . 31137 1 443 . 1 . 1 98 98 ARG CA C 13 58.155 . . . . . . . A 98 ARG CA . 31137 1 444 . 1 . 1 98 98 ARG CB C 13 30.220 . . . . . . . A 98 ARG CB . 31137 1 445 . 1 . 1 98 98 ARG N N 15 118.573 . . . . . . . A 98 ARG N . 31137 1 446 . 1 . 1 99 99 ILE H H 1 7.913 . . . . . . . A 99 ILE H . 31137 1 447 . 1 . 1 99 99 ILE C C 13 177.465 . . . . . . . A 99 ILE C . 31137 1 448 . 1 . 1 99 99 ILE CA C 13 64.008 . . . . . . . A 99 ILE CA . 31137 1 449 . 1 . 1 99 99 ILE CB C 13 38.173 . . . . . . . A 99 ILE CB . 31137 1 450 . 1 . 1 99 99 ILE N N 15 120.791 . . . . . . . A 99 ILE N . 31137 1 451 . 1 . 1 100 100 GLU H H 1 8.325 . . . . . . . A 100 GLU H . 31137 1 452 . 1 . 1 100 100 GLU C C 13 177.130 . . . . . . . A 100 GLU C . 31137 1 453 . 1 . 1 100 100 GLU CA C 13 58.006 . . . . . . . A 100 GLU CA . 31137 1 454 . 1 . 1 100 100 GLU CB C 13 30.075 . . . . . . . A 100 GLU CB . 31137 1 455 . 1 . 1 100 100 GLU N N 15 121.009 . . . . . . . A 100 GLU N . 31137 1 456 . 1 . 1 101 101 ALA H H 1 7.834 . . . . . . . A 101 ALA H . 31137 1 457 . 1 . 1 101 101 ALA C C 13 178.230 . . . . . . . A 101 ALA C . 31137 1 458 . 1 . 1 101 101 ALA CA C 13 53.184 . . . . . . . A 101 ALA CA . 31137 1 459 . 1 . 1 101 101 ALA CB C 13 18.896 . . . . . . . A 101 ALA CB . 31137 1 460 . 1 . 1 101 101 ALA N N 15 122.271 . . . . . . . A 101 ALA N . 31137 1 461 . 1 . 1 102 102 ARG H H 1 8.003 . . . . . . . A 102 ARG H . 31137 1 462 . 1 . 1 102 102 ARG CA C 13 56.685 . . . . . . . A 102 ARG CA . 31137 1 463 . 1 . 1 102 102 ARG CB C 13 30.572 . . . . . . . A 102 ARG CB . 31137 1 464 . 1 . 1 102 102 ARG N N 15 119.042 . . . . . . . A 102 ARG N . 31137 1 stop_ save_