data_30901 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30901 _Entry.Title ; Rules for designing protein fold switches and their implications for the folding code ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-04-30 _Entry.Accession_date 2021-04-30 _Entry.Last_release_date 2021-05-06 _Entry.Original_release_date 2021-05-06 _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 Y. He Y. . . . 30901 2 Y. Chen Y. . . . 30901 3 B. Ruan B. . . . 30901 4 J. Choi J. . . . 30901 5 Y. Chen Y. . . . 30901 6 D. Motabar D. . . . 30901 7 T. Solomon T. . . . 30901 8 R. Simmerman R. . . . 30901 9 T. Kauffman T. . . . 30901 10 T. Gallagher T. . . . 30901 11 P. Bryan P. . . . 30901 12 J. Orban J. . . . 30901 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'UNKNOWN FUNCTION' . 30901 design . 30901 'fold evolution' . 30901 'metamorphic proteins' . 30901 'protein fold switching' . 30901 'structural biology' . 30901 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30901 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 279 30901 '15N chemical shifts' 82 30901 '1H chemical shifts' 289 30901 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-02-20 2021-04-30 update BMRB 'update entry citation' 30901 1 . . 2022-05-09 2021-04-30 original author 'original release' 30901 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7MN1 'BMRB Entry Tracking System' 30901 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30901 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36702827 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Design and characterization of a protein fold switching network ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 431 _Citation.Page_last 431 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Biao Ruan . . . . 30901 1 2 Yanan He . . . . 30901 1 3 Yingwei Chen . . . . 30901 1 4 'Eun Jung' Choi . . . . 30901 1 5 Yihong Chen . . . . 30901 1 6 Dana Motabar . . . . 30901 1 7 Tsega Solomon . . . . 30901 1 8 Richard Simmerman . . . . 30901 1 9 Thomas Kauffman . . . . 30901 1 10 'D. Travis' Gallagher . . . . 30901 1 11 John Orban . . . . 30901 1 12 'Philip N.' Bryan . . . . 30901 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30901 _Assembly.ID 1 _Assembly.Name Sa1 _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 . . . . . . 30901 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30901 _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 ; SKTFEVNIVLNPNLDQKQLA QAKELAIKALKQYGIGVEKI KLIGNAKTVEAVEKLKQGIL LVYQIEAPADRVNDLARELR ILDAVRRVEVTYAAD ; _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 95 _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 10600.333 _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 . SER . 30901 1 2 . LYS . 30901 1 3 . THR . 30901 1 4 . PHE . 30901 1 5 . GLU . 30901 1 6 . VAL . 30901 1 7 . ASN . 30901 1 8 . ILE . 30901 1 9 . VAL . 30901 1 10 . LEU . 30901 1 11 . ASN . 30901 1 12 . PRO . 30901 1 13 . ASN . 30901 1 14 . LEU . 30901 1 15 . ASP . 30901 1 16 . GLN . 30901 1 17 . LYS . 30901 1 18 . GLN . 30901 1 19 . LEU . 30901 1 20 . ALA . 30901 1 21 . GLN . 30901 1 22 . ALA . 30901 1 23 . LYS . 30901 1 24 . GLU . 30901 1 25 . LEU . 30901 1 26 . ALA . 30901 1 27 . ILE . 30901 1 28 . LYS . 30901 1 29 . ALA . 30901 1 30 . LEU . 30901 1 31 . LYS . 30901 1 32 . GLN . 30901 1 33 . TYR . 30901 1 34 . GLY . 30901 1 35 . ILE . 30901 1 36 . GLY . 30901 1 37 . VAL . 30901 1 38 . GLU . 30901 1 39 . LYS . 30901 1 40 . ILE . 30901 1 41 . LYS . 30901 1 42 . LEU . 30901 1 43 . ILE . 30901 1 44 . GLY . 30901 1 45 . ASN . 30901 1 46 . ALA . 30901 1 47 . LYS . 30901 1 48 . THR . 30901 1 49 . VAL . 30901 1 50 . GLU . 30901 1 51 . ALA . 30901 1 52 . VAL . 30901 1 53 . GLU . 30901 1 54 . LYS . 30901 1 55 . LEU . 30901 1 56 . LYS . 30901 1 57 . GLN . 30901 1 58 . GLY . 30901 1 59 . ILE . 30901 1 60 . LEU . 30901 1 61 . LEU . 30901 1 62 . VAL . 30901 1 63 . TYR . 30901 1 64 . GLN . 30901 1 65 . ILE . 30901 1 66 . GLU . 30901 1 67 . ALA . 30901 1 68 . PRO . 30901 1 69 . ALA . 30901 1 70 . ASP . 30901 1 71 . ARG . 30901 1 72 . VAL . 30901 1 73 . ASN . 30901 1 74 . ASP . 30901 1 75 . LEU . 30901 1 76 . ALA . 30901 1 77 . ARG . 30901 1 78 . GLU . 30901 1 79 . LEU . 30901 1 80 . ARG . 30901 1 81 . ILE . 30901 1 82 . LEU . 30901 1 83 . ASP . 30901 1 84 . ALA . 30901 1 85 . VAL . 30901 1 86 . ARG . 30901 1 87 . ARG . 30901 1 88 . VAL . 30901 1 89 . GLU . 30901 1 90 . VAL . 30901 1 91 . THR . 30901 1 92 . TYR . 30901 1 93 . ALA . 30901 1 94 . ALA . 30901 1 95 . ASP . 30901 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 . SER 1 1 30901 1 . LYS 2 2 30901 1 . THR 3 3 30901 1 . PHE 4 4 30901 1 . GLU 5 5 30901 1 . VAL 6 6 30901 1 . ASN 7 7 30901 1 . ILE 8 8 30901 1 . VAL 9 9 30901 1 . LEU 10 10 30901 1 . ASN 11 11 30901 1 . PRO 12 12 30901 1 . ASN 13 13 30901 1 . LEU 14 14 30901 1 . ASP 15 15 30901 1 . GLN 16 16 30901 1 . LYS 17 17 30901 1 . GLN 18 18 30901 1 . LEU 19 19 30901 1 . ALA 20 20 30901 1 . GLN 21 21 30901 1 . ALA 22 22 30901 1 . LYS 23 23 30901 1 . GLU 24 24 30901 1 . LEU 25 25 30901 1 . ALA 26 26 30901 1 . ILE 27 27 30901 1 . LYS 28 28 30901 1 . ALA 29 29 30901 1 . LEU 30 30 30901 1 . LYS 31 31 30901 1 . GLN 32 32 30901 1 . TYR 33 33 30901 1 . GLY 34 34 30901 1 . ILE 35 35 30901 1 . GLY 36 36 30901 1 . VAL 37 37 30901 1 . GLU 38 38 30901 1 . LYS 39 39 30901 1 . ILE 40 40 30901 1 . LYS 41 41 30901 1 . LEU 42 42 30901 1 . ILE 43 43 30901 1 . GLY 44 44 30901 1 . ASN 45 45 30901 1 . ALA 46 46 30901 1 . LYS 47 47 30901 1 . THR 48 48 30901 1 . VAL 49 49 30901 1 . GLU 50 50 30901 1 . ALA 51 51 30901 1 . VAL 52 52 30901 1 . GLU 53 53 30901 1 . LYS 54 54 30901 1 . LEU 55 55 30901 1 . LYS 56 56 30901 1 . GLN 57 57 30901 1 . GLY 58 58 30901 1 . ILE 59 59 30901 1 . LEU 60 60 30901 1 . LEU 61 61 30901 1 . VAL 62 62 30901 1 . TYR 63 63 30901 1 . GLN 64 64 30901 1 . ILE 65 65 30901 1 . GLU 66 66 30901 1 . ALA 67 67 30901 1 . PRO 68 68 30901 1 . ALA 69 69 30901 1 . ASP 70 70 30901 1 . ARG 71 71 30901 1 . VAL 72 72 30901 1 . ASN 73 73 30901 1 . ASP 74 74 30901 1 . LEU 75 75 30901 1 . ALA 76 76 30901 1 . ARG 77 77 30901 1 . GLU 78 78 30901 1 . LEU 79 79 30901 1 . ARG 80 80 30901 1 . ILE 81 81 30901 1 . LEU 82 82 30901 1 . ASP 83 83 30901 1 . ALA 84 84 30901 1 . VAL 85 85 30901 1 . ARG 86 86 30901 1 . ARG 87 87 30901 1 . VAL 88 88 30901 1 . GLU 89 89 30901 1 . VAL 90 90 30901 1 . THR 91 91 30901 1 . TYR 92 92 30901 1 . ALA 93 93 30901 1 . ALA 94 94 30901 1 . ASP 95 95 30901 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 30901 _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 . 274 organism . 'Thermus thermophilus' 'Thermus thermophilus' . . Bacteria . Thermus thermophilus . . . . . . . . . . . . . 30901 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 30901 _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 . . . . . . . . . . . . 30901 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30901 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM U-15N13C Sa1, 5 % v/v D2O, 100 mM potassium phosphate, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Sa1 U-15N13C 1 $assembly 1 $entity_1 . . 0.3 . . mM . . . . 30901 1 2 D2O 'natural abundance' . . . . . . 5 . . '% v/v' . . . . 30901 1 3 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 30901 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 30901 _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 30901 1 pH 7.0 . pH 30901 1 pressure 1 . atm 30901 1 temperature 298 . K 30901 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30901 _Software.ID 1 _Software.Type . _Software.Name CS-ROSETTA _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Vernon, Baker and Bax' . . 30901 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30901 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30901 _Software.ID 2 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30901 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30901 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30901 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee W, Tonelli M, Markley JL' . . 30901 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30901 3 'data analysis' . 30901 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30901 _Software.ID 4 _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' . . 30901 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30901 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30901 _Software.ID 5 _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' . . 30901 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30901 5 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 30901 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'with cryo probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 30901 _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 . 600 . . . 30901 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 30901 _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 . . . . . . . . . . . . . . . . . 30901 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30901 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30901 1 4 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30901 1 5 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30901 1 6 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30901 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30901 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30901 1 9 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30901 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 30901 _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 0.00 na indirect 0.251449530 . . . . . 30901 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 30901 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 30901 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 30901 _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' . . . 30901 1 2 '3D HNCACB' . . . 30901 1 3 '3D CBCA(CO)NH' . . . 30901 1 4 '3D H(CCO)NH' . . . 30901 1 5 '3D C(CO)NH' . . . 30901 1 6 '3D HNHA' . . . 30901 1 7 '3D 1H-13C NOESY' . . . 30901 1 8 '3D 1H-15N NOESY' . . . 30901 1 9 '3D HNCO' . . . 30901 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 THR H H 1 7.984 0.015 . 1 . . . . A 3 THR H . 30901 1 2 . 1 . 1 3 3 THR HA H 1 4.856 0 . 1 . . . . A 3 THR HA . 30901 1 3 . 1 . 1 3 3 THR C C 13 173.556 0 . 1 . . . . A 3 THR C . 30901 1 4 . 1 . 1 3 3 THR CA C 13 61.566 0 . 1 . . . . A 3 THR CA . 30901 1 5 . 1 . 1 3 3 THR CB C 13 70.224 0.111 . 1 . . . . A 3 THR CB . 30901 1 6 . 1 . 1 3 3 THR CG2 C 13 22.168 0 . 1 . . . . A 3 THR CG2 . 30901 1 7 . 1 . 1 3 3 THR N N 15 114.818 0.034 . 1 . . . . A 3 THR N . 30901 1 8 . 1 . 1 4 4 PHE H H 1 9.007 0.002 . 1 . . . . A 4 PHE H . 30901 1 9 . 1 . 1 4 4 PHE C C 13 174.375 0 . 1 . . . . A 4 PHE C . 30901 1 10 . 1 . 1 4 4 PHE CA C 13 57.457 0.07 . 1 . . . . A 4 PHE CA . 30901 1 11 . 1 . 1 4 4 PHE CB C 13 42.436 0.044 . 1 . . . . A 4 PHE CB . 30901 1 12 . 1 . 1 4 4 PHE N N 15 123.202 0.012 . 1 . . . . A 4 PHE N . 30901 1 13 . 1 . 1 5 5 GLU H H 1 9.172 0.003 . 1 . . . . A 5 GLU H . 30901 1 14 . 1 . 1 5 5 GLU HA H 1 4.935 0.181 . 1 . . . . A 5 GLU HA . 30901 1 15 . 1 . 1 5 5 GLU HB2 H 1 1.842 0 . 1 . . . . A 5 GLU HB2 . 30901 1 16 . 1 . 1 5 5 GLU HB3 H 1 1.842 0 . 1 . . . . A 5 GLU HB3 . 30901 1 17 . 1 . 1 5 5 GLU C C 13 174.831 0.082 . 1 . . . . A 5 GLU C . 30901 1 18 . 1 . 1 5 5 GLU CA C 13 55.602 0 . 1 . . . . A 5 GLU CA . 30901 1 19 . 1 . 1 5 5 GLU CB C 13 31.65 0 . 1 . . . . A 5 GLU CB . 30901 1 20 . 1 . 1 5 5 GLU CG C 13 37.673 0 . 1 . . . . A 5 GLU CG . 30901 1 21 . 1 . 1 5 5 GLU N N 15 121.801 0.059 . 1 . . . . A 5 GLU N . 30901 1 22 . 1 . 1 6 6 VAL H H 1 9.469 0.017 . 1 . . . . A 6 VAL H . 30901 1 23 . 1 . 1 6 6 VAL HA H 1 4.623 0.055 . 1 . . . . A 6 VAL HA . 30901 1 24 . 1 . 1 6 6 VAL HB H 1 1.979 0 . 1 . . . . A 6 VAL HB . 30901 1 25 . 1 . 1 6 6 VAL HG11 H 1 0.692 0 . 1 . . . . A 6 VAL HG11 . 30901 1 26 . 1 . 1 6 6 VAL HG12 H 1 0.692 0 . 1 . . . . A 6 VAL HG12 . 30901 1 27 . 1 . 1 6 6 VAL HG13 H 1 0.692 0 . 1 . . . . A 6 VAL HG13 . 30901 1 28 . 1 . 1 6 6 VAL C C 13 173.767 0 . 1 . . . . A 6 VAL C . 30901 1 29 . 1 . 1 6 6 VAL CA C 13 61.488 0.022 . 1 . . . . A 6 VAL CA . 30901 1 30 . 1 . 1 6 6 VAL CB C 13 33.435 0.047 . 1 . . . . A 6 VAL CB . 30901 1 31 . 1 . 1 6 6 VAL CG1 C 13 21.675 0 . 1 . . . . A 6 VAL CG1 . 30901 1 32 . 1 . 1 6 6 VAL N N 15 125.615 0.019 . 1 . . . . A 6 VAL N . 30901 1 33 . 1 . 1 7 7 ASN H H 1 9.031 0.006 . 1 . . . . A 7 ASN H . 30901 1 34 . 1 . 1 7 7 ASN HA H 1 5.212 0.013 . 1 . . . . A 7 ASN HA . 30901 1 35 . 1 . 1 7 7 ASN HB2 H 1 2.856 0 . 2 . . . . A 7 ASN HB2 . 30901 1 36 . 1 . 1 7 7 ASN HB3 H 1 2.376 0 . 2 . . . . A 7 ASN HB3 . 30901 1 37 . 1 . 1 7 7 ASN C C 13 174.001 0 . 1 . . . . A 7 ASN C . 30901 1 38 . 1 . 1 7 7 ASN CA C 13 52.455 0.066 . 1 . . . . A 7 ASN CA . 30901 1 39 . 1 . 1 7 7 ASN CB C 13 40.636 0.089 . 1 . . . . A 7 ASN CB . 30901 1 40 . 1 . 1 7 7 ASN N N 15 125.843 0 . 1 . . . . A 7 ASN N . 30901 1 41 . 1 . 1 8 8 ILE H H 1 9.55 0.004 . 1 . . . . A 8 ILE H . 30901 1 42 . 1 . 1 8 8 ILE HA H 1 4.543 0.011 . 1 . . . . A 8 ILE HA . 30901 1 43 . 1 . 1 8 8 ILE HB H 1 2.061 0 . 1 . . . . A 8 ILE HB . 30901 1 44 . 1 . 1 8 8 ILE HG21 H 1 0.829 0 . 1 . . . . A 8 ILE HG21 . 30901 1 45 . 1 . 1 8 8 ILE HG22 H 1 0.829 0 . 1 . . . . A 8 ILE HG22 . 30901 1 46 . 1 . 1 8 8 ILE HG23 H 1 0.829 0 . 1 . . . . A 8 ILE HG23 . 30901 1 47 . 1 . 1 8 8 ILE C C 13 173.603 0 . 1 . . . . A 8 ILE C . 30901 1 48 . 1 . 1 8 8 ILE CA C 13 61.019 0.155 . 1 . . . . A 8 ILE CA . 30901 1 49 . 1 . 1 8 8 ILE CB C 13 40.433 0.281 . 1 . . . . A 8 ILE CB . 30901 1 50 . 1 . 1 8 8 ILE CG1 C 13 28.085 0 . 1 . . . . A 8 ILE CG1 . 30901 1 51 . 1 . 1 8 8 ILE CG2 C 13 18.935 0 . 1 . . . . A 8 ILE CG2 . 30901 1 52 . 1 . 1 8 8 ILE CD1 C 13 15.155 0 . 1 . . . . A 8 ILE CD1 . 30901 1 53 . 1 . 1 8 8 ILE N N 15 125.466 0.007 . 1 . . . . A 8 ILE N . 30901 1 54 . 1 . 1 9 9 VAL H H 1 8.869 0.01 . 1 . . . . A 9 VAL H . 30901 1 55 . 1 . 1 9 9 VAL HA H 1 4.658 0.02 . 1 . . . . A 9 VAL HA . 30901 1 56 . 1 . 1 9 9 VAL HB H 1 1.924 0 . 1 . . . . A 9 VAL HB . 30901 1 57 . 1 . 1 9 9 VAL HG11 H 1 0.746 0 . 1 . . . . A 9 VAL HG11 . 30901 1 58 . 1 . 1 9 9 VAL HG12 H 1 0.746 0 . 1 . . . . A 9 VAL HG12 . 30901 1 59 . 1 . 1 9 9 VAL HG13 H 1 0.746 0 . 1 . . . . A 9 VAL HG13 . 30901 1 60 . 1 . 1 9 9 VAL C C 13 176.292 0 . 1 . . . . A 9 VAL C . 30901 1 61 . 1 . 1 9 9 VAL CA C 13 61.074 0.118 . 1 . . . . A 9 VAL CA . 30901 1 62 . 1 . 1 9 9 VAL CB C 13 32.355 0.047 . 1 . . . . A 9 VAL CB . 30901 1 63 . 1 . 1 9 9 VAL CG1 C 13 21.346 0 . 1 . . . . A 9 VAL CG1 . 30901 1 64 . 1 . 1 9 9 VAL CG2 C 13 21.346 0 . 1 . . . . A 9 VAL CG2 . 30901 1 65 . 1 . 1 9 9 VAL N N 15 127.015 0 . 1 . . . . A 9 VAL N . 30901 1 66 . 1 . 1 10 10 LEU H H 1 9.316 0.017 . 1 . . . . A 10 LEU H . 30901 1 67 . 1 . 1 10 10 LEU HA H 1 5.014 0 . 1 . . . . A 10 LEU HA . 30901 1 68 . 1 . 1 10 10 LEU HB2 H 1 1.431 0 . 1 . . . . A 10 LEU HB2 . 30901 1 69 . 1 . 1 10 10 LEU HB3 H 1 1.431 0 . 1 . . . . A 10 LEU HB3 . 30901 1 70 . 1 . 1 10 10 LEU C C 13 176.245 0 . 1 . . . . A 10 LEU C . 30901 1 71 . 1 . 1 10 10 LEU CA C 13 53.536 0 . 1 . . . . A 10 LEU CA . 30901 1 72 . 1 . 1 10 10 LEU CB C 13 43.532 0 . 1 . . . . A 10 LEU CB . 30901 1 73 . 1 . 1 10 10 LEU N N 15 127.823 0.04 . 1 . . . . A 10 LEU N . 30901 1 74 . 1 . 1 11 11 ASN H H 1 8.304 0.004 . 1 . . . . A 11 ASN H . 30901 1 75 . 1 . 1 11 11 ASN CA C 13 53.629 0 . 1 . . . . A 11 ASN CA . 30901 1 76 . 1 . 1 11 11 ASN CB C 13 38.179 0 . 1 . . . . A 11 ASN CB . 30901 1 77 . 1 . 1 11 11 ASN N N 15 118.499 0 . 1 . . . . A 11 ASN N . 30901 1 78 . 1 . 1 12 12 PRO HA H 1 4.458 0 . 1 . . . . A 12 PRO HA . 30901 1 79 . 1 . 1 12 12 PRO HB2 H 1 1.993 0 . 1 . . . . A 12 PRO HB2 . 30901 1 80 . 1 . 1 12 12 PRO HB3 H 1 1.993 0 . 1 . . . . A 12 PRO HB3 . 30901 1 81 . 1 . 1 12 12 PRO C C 13 178.022 0 . 1 . . . . A 12 PRO C . 30901 1 82 . 1 . 1 12 12 PRO CA C 13 63.915 0 . 1 . . . . A 12 PRO CA . 30901 1 83 . 1 . 1 12 12 PRO CB C 13 32.871 0 . 1 . . . . A 12 PRO CB . 30901 1 84 . 1 . 1 12 12 PRO CG C 13 24.359 0 . 1 . . . . A 12 PRO CG . 30901 1 85 . 1 . 1 13 13 ASN H H 1 8.378 0.007 . 1 . . . . A 13 ASN H . 30901 1 86 . 1 . 1 13 13 ASN HA H 1 4.499 0.014 . 1 . . . . A 13 ASN HA . 30901 1 87 . 1 . 1 13 13 ASN HB2 H 1 2.774 0 . 1 . . . . A 13 ASN HB2 . 30901 1 88 . 1 . 1 13 13 ASN HB3 H 1 2.774 0 . 1 . . . . A 13 ASN HB3 . 30901 1 89 . 1 . 1 13 13 ASN C C 13 174.772 0 . 1 . . . . A 13 ASN C . 30901 1 90 . 1 . 1 13 13 ASN CA C 13 53.582 0.047 . 1 . . . . A 13 ASN CA . 30901 1 91 . 1 . 1 13 13 ASN CB C 13 37.74 0.11 . 1 . . . . A 13 ASN CB . 30901 1 92 . 1 . 1 13 13 ASN N N 15 115.694 0 . 1 . . . . A 13 ASN N . 30901 1 93 . 1 . 1 14 14 LEU H H 1 7.103 0.004 . 1 . . . . A 14 LEU H . 30901 1 94 . 1 . 1 14 14 LEU HA H 1 4.335 0 . 1 . . . . A 14 LEU HA . 30901 1 95 . 1 . 1 14 14 LEU HB2 H 1 1.678 0 . 1 . . . . A 14 LEU HB2 . 30901 1 96 . 1 . 1 14 14 LEU HB3 H 1 1.678 0 . 1 . . . . A 14 LEU HB3 . 30901 1 97 . 1 . 1 14 14 LEU HG H 1 1.377 0 . 1 . . . . A 14 LEU HG . 30901 1 98 . 1 . 1 14 14 LEU C C 13 176.83 0 . 1 . . . . A 14 LEU C . 30901 1 99 . 1 . 1 14 14 LEU CA C 13 54.781 0.07 . 1 . . . . A 14 LEU CA . 30901 1 100 . 1 . 1 14 14 LEU CB C 13 42.577 0.022 . 1 . . . . A 14 LEU CB . 30901 1 101 . 1 . 1 14 14 LEU CG C 13 27.263 0 . 1 . . . . A 14 LEU CG . 30901 1 102 . 1 . 1 14 14 LEU N N 15 119.322 0 . 1 . . . . A 14 LEU N . 30901 1 103 . 1 . 1 15 15 ASP H H 1 8.545 0.017 . 1 . . . . A 15 ASP H . 30901 1 104 . 1 . 1 15 15 ASP HA H 1 4.657 0.007 . 1 . . . . A 15 ASP HA . 30901 1 105 . 1 . 1 15 15 ASP HB2 H 1 3.185 0 . 2 . . . . A 15 ASP HB2 . 30901 1 106 . 1 . 1 15 15 ASP HB3 H 1 2.691 0 . 2 . . . . A 15 ASP HB3 . 30901 1 107 . 1 . 1 15 15 ASP C C 13 176.081 0 . 1 . . . . A 15 ASP C . 30901 1 108 . 1 . 1 15 15 ASP CA C 13 52.549 0.066 . 1 . . . . A 15 ASP CA . 30901 1 109 . 1 . 1 15 15 ASP CB C 13 40.949 0.133 . 1 . . . . A 15 ASP CB . 30901 1 110 . 1 . 1 15 15 ASP N N 15 121.93 0 . 1 . . . . A 15 ASP N . 30901 1 111 . 1 . 1 16 16 GLN H H 1 8.44 0.008 . 1 . . . . A 16 GLN H . 30901 1 112 . 1 . 1 16 16 GLN HA H 1 3.938 0 . 1 . . . . A 16 GLN HA . 30901 1 113 . 1 . 1 16 16 GLN HB2 H 1 2.089 0 . 1 . . . . A 16 GLN HB2 . 30901 1 114 . 1 . 1 16 16 GLN HB3 H 1 2.089 0 . 1 . . . . A 16 GLN HB3 . 30901 1 115 . 1 . 1 16 16 GLN C C 13 179.144 0 . 1 . . . . A 16 GLN C . 30901 1 116 . 1 . 1 16 16 GLN CA C 13 59.97 0.066 . 1 . . . . A 16 GLN CA . 30901 1 117 . 1 . 1 16 16 GLN CB C 13 28.363 0.199 . 1 . . . . A 16 GLN CB . 30901 1 118 . 1 . 1 16 16 GLN CG C 13 34.167 0 . 1 . . . . A 16 GLN CG . 30901 1 119 . 1 . 1 16 16 GLN N N 15 116.143 0 . 1 . . . . A 16 GLN N . 30901 1 120 . 1 . 1 17 17 LYS H H 1 8.151 0.007 . 1 . . . . A 17 LYS H . 30901 1 121 . 1 . 1 17 17 LYS HA H 1 4.12 0.01 . 1 . . . . A 17 LYS HA . 30901 1 122 . 1 . 1 17 17 LYS HB2 H 1 1.924 0 . 1 . . . . A 17 LYS HB2 . 30901 1 123 . 1 . 1 17 17 LYS HB3 H 1 1.924 0 . 1 . . . . A 17 LYS HB3 . 30901 1 124 . 1 . 1 17 17 LYS HG2 H 1 1.39 0 . 1 . . . . A 17 LYS HG2 . 30901 1 125 . 1 . 1 17 17 LYS HG3 H 1 1.39 0 . 1 . . . . A 17 LYS HG3 . 30901 1 126 . 1 . 1 17 17 LYS C C 13 179.682 0 . 1 . . . . A 17 LYS C . 30901 1 127 . 1 . 1 17 17 LYS CA C 13 59.523 0.071 . 1 . . . . A 17 LYS CA . 30901 1 128 . 1 . 1 17 17 LYS CB C 13 31.838 0 . 1 . . . . A 17 LYS CB . 30901 1 129 . 1 . 1 17 17 LYS CG C 13 25.181 0 . 1 . . . . A 17 LYS CG . 30901 1 130 . 1 . 1 17 17 LYS CD C 13 29.455 0 . 1 . . . . A 17 LYS CD . 30901 1 131 . 1 . 1 17 17 LYS CE C 13 42.001 0 . 1 . . . . A 17 LYS CE . 30901 1 132 . 1 . 1 17 17 LYS N N 15 121.516 0 . 1 . . . . A 17 LYS N . 30901 1 133 . 1 . 1 18 18 GLN H H 1 8.827 0.003 . 1 . . . . A 18 GLN H . 30901 1 134 . 1 . 1 18 18 GLN C C 13 180.196 0 . 1 . . . . A 18 GLN C . 30901 1 135 . 1 . 1 18 18 GLN CA C 13 59.014 0.022 . 1 . . . . A 18 GLN CA . 30901 1 136 . 1 . 1 18 18 GLN CB C 13 29.85 0.022 . 1 . . . . A 18 GLN CB . 30901 1 137 . 1 . 1 18 18 GLN N N 15 120.874 0.032 . 1 . . . . A 18 GLN N . 30901 1 138 . 1 . 1 19 19 LEU H H 1 8.829 0.001 . 1 . . . . A 19 LEU H . 30901 1 139 . 1 . 1 19 19 LEU HA H 1 3.952 0 . 1 . . . . A 19 LEU HA . 30901 1 140 . 1 . 1 19 19 LEU HB2 H 1 1.815 0 . 1 . . . . A 19 LEU HB2 . 30901 1 141 . 1 . 1 19 19 LEU HB3 H 1 1.815 0 . 1 . . . . A 19 LEU HB3 . 30901 1 142 . 1 . 1 19 19 LEU HG H 1 1.568 0 . 1 . . . . A 19 LEU HG . 30901 1 143 . 1 . 1 19 19 LEU C C 13 178.162 0 . 1 . . . . A 19 LEU C . 30901 1 144 . 1 . 1 19 19 LEU CA C 13 58.342 0.155 . 1 . . . . A 19 LEU CA . 30901 1 145 . 1 . 1 19 19 LEU CB C 13 41.854 0.143 . 1 . . . . A 19 LEU CB . 30901 1 146 . 1 . 1 19 19 LEU CG C 13 25.072 0 . 1 . . . . A 19 LEU CG . 30901 1 147 . 1 . 1 19 19 LEU N N 15 122.592 0.021 . 1 . . . . A 19 LEU N . 30901 1 148 . 1 . 1 20 20 ALA H H 1 7.796 0.006 . 1 . . . . A 20 ALA H . 30901 1 149 . 1 . 1 20 20 ALA HA H 1 4.156 0.013 . 1 . . . . A 20 ALA HA . 30901 1 150 . 1 . 1 20 20 ALA HB1 H 1 1.541 0 . 1 . . . . A 20 ALA HB1 . 30901 1 151 . 1 . 1 20 20 ALA HB2 H 1 1.541 0 . 1 . . . . A 20 ALA HB2 . 30901 1 152 . 1 . 1 20 20 ALA HB3 H 1 1.541 0 . 1 . . . . A 20 ALA HB3 . 30901 1 153 . 1 . 1 20 20 ALA C C 13 181.108 0 . 1 . . . . A 20 ALA C . 30901 1 154 . 1 . 1 20 20 ALA CA C 13 55.579 0.07 . 1 . . . . A 20 ALA CA . 30901 1 155 . 1 . 1 20 20 ALA CB C 13 17.662 0.077 . 1 . . . . A 20 ALA CB . 30901 1 156 . 1 . 1 20 20 ALA N N 15 121.519 0.005 . 1 . . . . A 20 ALA N . 30901 1 157 . 1 . 1 21 21 GLN H H 1 8.008 0.008 . 1 . . . . A 21 GLN H . 30901 1 158 . 1 . 1 21 21 GLN HA H 1 4.141 0.043 . 1 . . . . A 21 GLN HA . 30901 1 159 . 1 . 1 21 21 GLN HB2 H 1 2.116 0 . 1 . . . . A 21 GLN HB2 . 30901 1 160 . 1 . 1 21 21 GLN HB3 H 1 2.116 0 . 1 . . . . A 21 GLN HB3 . 30901 1 161 . 1 . 1 21 21 GLN C C 13 179.074 0 . 1 . . . . A 21 GLN C . 30901 1 162 . 1 . 1 21 21 GLN CA C 13 58.678 0.071 . 1 . . . . A 21 GLN CA . 30901 1 163 . 1 . 1 21 21 GLN CB C 13 28.597 0.047 . 1 . . . . A 21 GLN CB . 30901 1 164 . 1 . 1 21 21 GLN N N 15 118.067 0 . 1 . . . . A 21 GLN N . 30901 1 165 . 1 . 1 22 22 ALA H H 1 8.129 0.009 . 1 . . . . A 22 ALA H . 30901 1 166 . 1 . 1 22 22 ALA HA H 1 4.298 0 . 1 . . . . A 22 ALA HA . 30901 1 167 . 1 . 1 22 22 ALA C C 13 181.038 0 . 1 . . . . A 22 ALA C . 30901 1 168 . 1 . 1 22 22 ALA CA C 13 55.766 0.165 . 1 . . . . A 22 ALA CA . 30901 1 169 . 1 . 1 22 22 ALA CB C 13 17.842 0 . 1 . . . . A 22 ALA CB . 30901 1 170 . 1 . 1 22 22 ALA N N 15 122.711 0 . 1 . . . . A 22 ALA N . 30901 1 171 . 1 . 1 23 23 LYS H H 1 7.974 0.007 . 1 . . . . A 23 LYS H . 30901 1 172 . 1 . 1 23 23 LYS HA H 1 4.015 0.173 . 1 . . . . A 23 LYS HA . 30901 1 173 . 1 . 1 23 23 LYS HB2 H 1 1.897 0 . 1 . . . . A 23 LYS HB2 . 30901 1 174 . 1 . 1 23 23 LYS HB3 H 1 1.897 0 . 1 . . . . A 23 LYS HB3 . 30901 1 175 . 1 . 1 23 23 LYS C C 13 178.173 0.059 . 1 . . . . A 23 LYS C . 30901 1 176 . 1 . 1 23 23 LYS CA C 13 60.415 0.071 . 1 . . . . A 23 LYS CA . 30901 1 177 . 1 . 1 23 23 LYS CB C 13 32.355 0 . 1 . . . . A 23 LYS CB . 30901 1 178 . 1 . 1 23 23 LYS N N 15 116.596 0 . 1 . . . . A 23 LYS N . 30901 1 179 . 1 . 1 24 24 GLU H H 1 7.686 0.009 . 1 . . . . A 24 GLU H . 30901 1 180 . 1 . 1 24 24 GLU HA H 1 4.02 0 . 1 . . . . A 24 GLU HA . 30901 1 181 . 1 . 1 24 24 GLU HB2 H 1 2.144 0 . 1 . . . . A 24 GLU HB2 . 30901 1 182 . 1 . 1 24 24 GLU HB3 H 1 2.144 0 . 1 . . . . A 24 GLU HB3 . 30901 1 183 . 1 . 1 24 24 GLU C C 13 179.799 0 . 1 . . . . A 24 GLU C . 30901 1 184 . 1 . 1 24 24 GLU CA C 13 59.531 0.022 . 1 . . . . A 24 GLU CA . 30901 1 185 . 1 . 1 24 24 GLU CB C 13 29.067 0.047 . 1 . . . . A 24 GLU CB . 30901 1 186 . 1 . 1 24 24 GLU CG C 13 36.413 0 . 1 . . . . A 24 GLU CG . 30901 1 187 . 1 . 1 24 24 GLU N N 15 117.797 0 . 1 . . . . A 24 GLU N . 30901 1 188 . 1 . 1 25 25 LEU H H 1 8.223 0.012 . 1 . . . . A 25 LEU H . 30901 1 189 . 1 . 1 25 25 LEU HA H 1 4.075 0 . 1 . . . . A 25 LEU HA . 30901 1 190 . 1 . 1 25 25 LEU C C 13 179.799 0 . 1 . . . . A 25 LEU C . 30901 1 191 . 1 . 1 25 25 LEU CA C 13 58.161 0.07 . 1 . . . . A 25 LEU CA . 30901 1 192 . 1 . 1 25 25 LEU CB C 13 41.654 0 . 1 . . . . A 25 LEU CB . 30901 1 193 . 1 . 1 25 25 LEU N N 15 120.035 0 . 1 . . . . A 25 LEU N . 30901 1 194 . 1 . 1 26 26 ALA H H 1 8.306 0.02 . 1 . . . . A 26 ALA H . 30901 1 195 . 1 . 1 26 26 ALA HA H 1 4.274 0 . 1 . . . . A 26 ALA HA . 30901 1 196 . 1 . 1 26 26 ALA CA C 13 55.539 0.044 . 1 . . . . A 26 ALA CA . 30901 1 197 . 1 . 1 26 26 ALA CB C 13 17.092 0.067 . 1 . . . . A 26 ALA CB . 30901 1 198 . 1 . 1 26 26 ALA N N 15 123.388 0 . 1 . . . . A 26 ALA N . 30901 1 199 . 1 . 1 27 27 ILE H H 1 7.913 0.006 . 1 . . . . A 27 ILE H . 30901 1 200 . 1 . 1 27 27 ILE HA H 1 4.13 0 . 1 . . . . A 27 ILE HA . 30901 1 201 . 1 . 1 27 27 ILE CA C 13 56.353 0 . 1 . . . . A 27 ILE CA . 30901 1 202 . 1 . 1 27 27 ILE CB C 13 34.045 0 . 1 . . . . A 27 ILE CB . 30901 1 203 . 1 . 1 27 27 ILE N N 15 117.178 0.002 . 1 . . . . A 27 ILE N . 30901 1 204 . 1 . 1 28 28 LYS H H 1 7.979 0.016 . 1 . . . . A 28 LYS H . 30901 1 205 . 1 . 1 28 28 LYS HA H 1 3.924 0 . 1 . . . . A 28 LYS HA . 30901 1 206 . 1 . 1 28 28 LYS HB2 H 1 1.856 0 . 1 . . . . A 28 LYS HB2 . 30901 1 207 . 1 . 1 28 28 LYS HB3 H 1 1.856 0 . 1 . . . . A 28 LYS HB3 . 30901 1 208 . 1 . 1 28 28 LYS C C 13 176.829 0 . 1 . . . . A 28 LYS C . 30901 1 209 . 1 . 1 28 28 LYS CA C 13 60.048 0.132 . 1 . . . . A 28 LYS CA . 30901 1 210 . 1 . 1 28 28 LYS CB C 13 32.466 0.161 . 1 . . . . A 28 LYS CB . 30901 1 211 . 1 . 1 28 28 LYS CD C 13 34.44 0 . 1 . . . . A 28 LYS CD . 30901 1 212 . 1 . 1 28 28 LYS N N 15 120.512 0.006 . 1 . . . . A 28 LYS N . 30901 1 213 . 1 . 1 29 29 ALA H H 1 7.799 0.009 . 1 . . . . A 29 ALA H . 30901 1 214 . 1 . 1 29 29 ALA HA H 1 4.146 0 . 1 . . . . A 29 ALA HA . 30901 1 215 . 1 . 1 29 29 ALA CA C 13 55.414 0 . 1 . . . . A 29 ALA CA . 30901 1 216 . 1 . 1 29 29 ALA CB C 13 17.514 0 . 1 . . . . A 29 ALA CB . 30901 1 217 . 1 . 1 29 29 ALA N N 15 122.017 0 . 1 . . . . A 29 ALA N . 30901 1 218 . 1 . 1 31 31 LYS H H 1 8.089 0 . 1 . . . . A 31 LYS H . 30901 1 219 . 1 . 1 31 31 LYS HA H 1 4.098 0 . 1 . . . . A 31 LYS HA . 30901 1 220 . 1 . 1 31 31 LYS CA C 13 59.43 0 . 1 . . . . A 31 LYS CA . 30901 1 221 . 1 . 1 31 31 LYS CB C 13 32.425 0 . 1 . . . . A 31 LYS CB . 30901 1 222 . 1 . 1 31 31 LYS N N 15 117.893 0 . 1 . . . . A 31 LYS N . 30901 1 223 . 1 . 1 32 32 GLN H H 1 7.904 0 . 1 . . . . A 32 GLN H . 30901 1 224 . 1 . 1 32 32 GLN HA H 1 4.169 0 . 1 . . . . A 32 GLN HA . 30901 1 225 . 1 . 1 32 32 GLN CA C 13 58.106 0 . 1 . . . . A 32 GLN CA . 30901 1 226 . 1 . 1 32 32 GLN CB C 13 28.487 0 . 1 . . . . A 32 GLN CB . 30901 1 227 . 1 . 1 32 32 GLN N N 15 119.287 0 . 1 . . . . A 32 GLN N . 30901 1 228 . 1 . 1 33 33 TYR H H 1 7.668 0 . 1 . . . . A 33 TYR H . 30901 1 229 . 1 . 1 33 33 TYR C C 13 175.544 0 . 1 . . . . A 33 TYR C . 30901 1 230 . 1 . 1 33 33 TYR CA C 13 59.198 0.169 . 1 . . . . A 33 TYR CA . 30901 1 231 . 1 . 1 33 33 TYR CB C 13 38.799 0.118 . 1 . . . . A 33 TYR CB . 30901 1 232 . 1 . 1 33 33 TYR N N 15 117.089 0 . 1 . . . . A 33 TYR N . 30901 1 233 . 1 . 1 34 34 GLY H H 1 7.845 0.007 . 1 . . . . A 34 GLY H . 30901 1 234 . 1 . 1 34 34 GLY HA2 H 1 3.946 0 . 1 . . . . A 34 GLY HA2 . 30901 1 235 . 1 . 1 34 34 GLY HA3 H 1 3.946 0 . 1 . . . . A 34 GLY HA3 . 30901 1 236 . 1 . 1 34 34 GLY CA C 13 42.274 0.128 . 1 . . . . A 34 GLY CA . 30901 1 237 . 1 . 1 34 34 GLY N N 15 106.607 0 . 1 . . . . A 34 GLY N . 30901 1 238 . 1 . 1 36 36 GLY H H 1 8.372 0.004 . 1 . . . . A 36 GLY H . 30901 1 239 . 1 . 1 36 36 GLY HA3 H 1 3.993 0 . 1 . . . . A 36 GLY HA3 . 30901 1 240 . 1 . 1 36 36 GLY N N 15 112.94 0.025 . 1 . . . . A 36 GLY N . 30901 1 241 . 1 . 1 39 39 LYS H H 1 8.046 0 . 1 . . . . A 39 LYS H . 30901 1 242 . 1 . 1 39 39 LYS C C 13 177.508 0 . 1 . . . . A 39 LYS C . 30901 1 243 . 1 . 1 39 39 LYS CB C 13 33.012 0 . 1 . . . . A 39 LYS CB . 30901 1 244 . 1 . 1 39 39 LYS N N 15 120.567 0 . 1 . . . . A 39 LYS N . 30901 1 245 . 1 . 1 40 40 ILE H H 1 7.531 0.008 . 1 . . . . A 40 ILE H . 30901 1 246 . 1 . 1 40 40 ILE C C 13 175.123 0 . 1 . . . . A 40 ILE C . 30901 1 247 . 1 . 1 40 40 ILE CA C 13 61.16 0.089 . 1 . . . . A 40 ILE CA . 30901 1 248 . 1 . 1 40 40 ILE CB C 13 40.62 0.132 . 1 . . . . A 40 ILE CB . 30901 1 249 . 1 . 1 40 40 ILE N N 15 119.861 0 . 1 . . . . A 40 ILE N . 30901 1 250 . 1 . 1 41 41 LYS H H 1 8.708 0.002 . 1 . . . . A 41 LYS H . 30901 1 251 . 1 . 1 41 41 LYS CA C 13 55.086 0 . 1 . . . . A 41 LYS CA . 30901 1 252 . 1 . 1 41 41 LYS CB C 13 35.376 0.089 . 1 . . . . A 41 LYS CB . 30901 1 253 . 1 . 1 41 41 LYS N N 15 126.115 0 . 1 . . . . A 41 LYS N . 30901 1 254 . 1 . 1 42 42 LEU H H 1 8.588 0.004 . 1 . . . . A 42 LEU H . 30901 1 255 . 1 . 1 42 42 LEU HA H 1 4.089 0 . 1 . . . . A 42 LEU HA . 30901 1 256 . 1 . 1 42 42 LEU HB2 H 1 1.472 0 . 1 . . . . A 42 LEU HB2 . 30901 1 257 . 1 . 1 42 42 LEU HB3 H 1 1.472 0 . 1 . . . . A 42 LEU HB3 . 30901 1 258 . 1 . 1 42 42 LEU C C 13 175.964 0 . 1 . . . . A 42 LEU C . 30901 1 259 . 1 . 1 42 42 LEU CA C 13 55.344 0.07 . 1 . . . . A 42 LEU CA . 30901 1 260 . 1 . 1 42 42 LEU CB C 13 42.343 0.11 . 1 . . . . A 42 LEU CB . 30901 1 261 . 1 . 1 42 42 LEU N N 15 127.097 0 . 1 . . . . A 42 LEU N . 30901 1 262 . 1 . 1 43 43 ILE H H 1 8.49 0.005 . 1 . . . . A 43 ILE H . 30901 1 263 . 1 . 1 43 43 ILE CB C 13 45.291 0 . 1 . . . . A 43 ILE CB . 30901 1 264 . 1 . 1 43 43 ILE N N 15 126.138 0 . 1 . . . . A 43 ILE N . 30901 1 265 . 1 . 1 44 44 GLY H H 1 8.372 0.008 . 1 . . . . A 44 GLY H . 30901 1 266 . 1 . 1 44 44 GLY N N 15 112.94 0.044 . 1 . . . . A 44 GLY N . 30901 1 267 . 1 . 1 45 45 ASN H H 1 8.39 0 . 1 . . . . A 45 ASN H . 30901 1 268 . 1 . 1 45 45 ASN CA C 13 53.13 0 . 1 . . . . A 45 ASN CA . 30901 1 269 . 1 . 1 45 45 ASN CB C 13 39.377 0 . 1 . . . . A 45 ASN CB . 30901 1 270 . 1 . 1 45 45 ASN N N 15 115.665 0 . 1 . . . . A 45 ASN N . 30901 1 271 . 1 . 1 46 46 ALA H H 1 8.272 0 . 1 . . . . A 46 ALA H . 30901 1 272 . 1 . 1 46 46 ALA HA H 1 4.321 0 . 1 . . . . A 46 ALA HA . 30901 1 273 . 1 . 1 46 46 ALA HB1 H 1 1.322 0 . 1 . . . . A 46 ALA HB1 . 30901 1 274 . 1 . 1 46 46 ALA HB2 H 1 1.322 0 . 1 . . . . A 46 ALA HB2 . 30901 1 275 . 1 . 1 46 46 ALA HB3 H 1 1.322 0 . 1 . . . . A 46 ALA HB3 . 30901 1 276 . 1 . 1 46 46 ALA C C 13 177.648 0 . 1 . . . . A 46 ALA C . 30901 1 277 . 1 . 1 46 46 ALA CA C 13 52.878 0 . 1 . . . . A 46 ALA CA . 30901 1 278 . 1 . 1 46 46 ALA CB C 13 19.439 0 . 1 . . . . A 46 ALA CB . 30901 1 279 . 1 . 1 46 46 ALA N N 15 123.904 0 . 1 . . . . A 46 ALA N . 30901 1 280 . 1 . 1 47 47 LYS H H 1 8.334 0.005 . 1 . . . . A 47 LYS H . 30901 1 281 . 1 . 1 47 47 LYS HA H 1 4.356 0 . 1 . . . . A 47 LYS HA . 30901 1 282 . 1 . 1 47 47 LYS CA C 13 56.494 0 . 1 . . . . A 47 LYS CA . 30901 1 283 . 1 . 1 47 47 LYS CB C 13 33.2 0 . 1 . . . . A 47 LYS CB . 30901 1 284 . 1 . 1 47 47 LYS N N 15 119.702 0 . 1 . . . . A 47 LYS N . 30901 1 285 . 1 . 1 48 48 THR HA H 1 4.335 0 . 1 . . . . A 48 THR HA . 30901 1 286 . 1 . 1 48 48 THR C C 13 174.772 0 . 1 . . . . A 48 THR C . 30901 1 287 . 1 . 1 48 48 THR CA C 13 62.002 0 . 1 . . . . A 48 THR CA . 30901 1 288 . 1 . 1 48 48 THR CB C 13 70.122 0 . 1 . . . . A 48 THR CB . 30901 1 289 . 1 . 1 48 48 THR CG2 C 13 24.825 0 . 1 . . . . A 48 THR CG2 . 30901 1 290 . 1 . 1 49 49 VAL H H 1 8.323 0.018 . 1 . . . . A 49 VAL H . 30901 1 291 . 1 . 1 49 49 VAL HA H 1 4.174 0 . 1 . . . . A 49 VAL HA . 30901 1 292 . 1 . 1 49 49 VAL CA C 13 56.729 0 . 1 . . . . A 49 VAL CA . 30901 1 293 . 1 . 1 49 49 VAL CB C 13 29.819 0 . 1 . . . . A 49 VAL CB . 30901 1 294 . 1 . 1 49 49 VAL N N 15 122.15 0.025 . 1 . . . . A 49 VAL N . 30901 1 295 . 1 . 1 50 50 GLU H H 1 8.343 0 . 1 . . . . A 50 GLU H . 30901 1 296 . 1 . 1 50 50 GLU HA H 1 4.226 0 . 1 . . . . A 50 GLU HA . 30901 1 297 . 1 . 1 50 50 GLU HB2 H 1 1.979 0 . 1 . . . . A 50 GLU HB2 . 30901 1 298 . 1 . 1 50 50 GLU HB3 H 1 1.979 0 . 1 . . . . A 50 GLU HB3 . 30901 1 299 . 1 . 1 50 50 GLU C C 13 176.806 0 . 1 . . . . A 50 GLU C . 30901 1 300 . 1 . 1 50 50 GLU CA C 13 57.449 0 . 1 . . . . A 50 GLU CA . 30901 1 301 . 1 . 1 50 50 GLU CB C 13 29.848 0 . 1 . . . . A 50 GLU CB . 30901 1 302 . 1 . 1 50 50 GLU CG C 13 36.632 0 . 1 . . . . A 50 GLU CG . 30901 1 303 . 1 . 1 51 51 ALA H H 1 8.015 0.008 . 1 . . . . A 51 ALA H . 30901 1 304 . 1 . 1 51 51 ALA HA H 1 4.252 0.001 . 1 . . . . A 51 ALA HA . 30901 1 305 . 1 . 1 51 51 ALA HB1 H 1 1.445 0 . 1 . . . . A 51 ALA HB1 . 30901 1 306 . 1 . 1 51 51 ALA HB2 H 1 1.445 0 . 1 . . . . A 51 ALA HB2 . 30901 1 307 . 1 . 1 51 51 ALA HB3 H 1 1.445 0 . 1 . . . . A 51 ALA HB3 . 30901 1 308 . 1 . 1 51 51 ALA C C 13 178.279 0 . 1 . . . . A 51 ALA C . 30901 1 309 . 1 . 1 51 51 ALA CA C 13 53.223 0.022 . 1 . . . . A 51 ALA CA . 30901 1 310 . 1 . 1 51 51 ALA CB C 13 19.111 0 . 1 . . . . A 51 ALA CB . 30901 1 311 . 1 . 1 51 51 ALA N N 15 123.434 0 . 1 . . . . A 51 ALA N . 30901 1 312 . 1 . 1 52 52 VAL H H 1 8.028 0.009 . 1 . . . . A 52 VAL H . 30901 1 313 . 1 . 1 52 52 VAL HA H 1 3.817 0 . 1 . . . . A 52 VAL HA . 30901 1 314 . 1 . 1 52 52 VAL CA C 13 64.243 0 . 1 . . . . A 52 VAL CA . 30901 1 315 . 1 . 1 52 52 VAL CB C 13 31.979 0 . 1 . . . . A 52 VAL CB . 30901 1 316 . 1 . 1 52 52 VAL N N 15 118.485 0 . 1 . . . . A 52 VAL N . 30901 1 317 . 1 . 1 53 53 GLU H H 1 8.132 0 . 1 . . . . A 53 GLU H . 30901 1 318 . 1 . 1 53 53 GLU C C 13 178.373 0 . 1 . . . . A 53 GLU C . 30901 1 319 . 1 . 1 54 54 LYS H H 1 7.74 0.006 . 1 . . . . A 54 LYS H . 30901 1 320 . 1 . 1 54 54 LYS CA C 13 60.533 0 . 1 . . . . A 54 LYS CA . 30901 1 321 . 1 . 1 54 54 LYS CB C 13 32.402 0 . 1 . . . . A 54 LYS CB . 30901 1 322 . 1 . 1 54 54 LYS N N 15 120.548 0.055 . 1 . . . . A 54 LYS N . 30901 1 323 . 1 . 1 55 55 LEU H H 1 8.209 0 . 1 . . . . A 55 LEU H . 30901 1 324 . 1 . 1 55 55 LEU C C 13 177.344 0 . 1 . . . . A 55 LEU C . 30901 1 325 . 1 . 1 55 55 LEU CA C 13 55.853 0 . 1 . . . . A 55 LEU CA . 30901 1 326 . 1 . 1 55 55 LEU CB C 13 45.311 0.027 . 1 . . . . A 55 LEU CB . 30901 1 327 . 1 . 1 56 56 LYS H H 1 8.245 0.003 . 1 . . . . A 56 LYS H . 30901 1 328 . 1 . 1 56 56 LYS HA H 1 4.114 0.016 . 1 . . . . A 56 LYS HA . 30901 1 329 . 1 . 1 56 56 LYS HB2 H 1 1.568 0 . 1 . . . . A 56 LYS HB2 . 30901 1 330 . 1 . 1 56 56 LYS HB3 H 1 1.568 0 . 1 . . . . A 56 LYS HB3 . 30901 1 331 . 1 . 1 56 56 LYS C C 13 179.425 0 . 1 . . . . A 56 LYS C . 30901 1 332 . 1 . 1 56 56 LYS CA C 13 54.944 0.188 . 1 . . . . A 56 LYS CA . 30901 1 333 . 1 . 1 56 56 LYS CB C 13 29.748 0.071 . 1 . . . . A 56 LYS CB . 30901 1 334 . 1 . 1 56 56 LYS N N 15 121.049 0 . 1 . . . . A 56 LYS N . 30901 1 335 . 1 . 1 57 57 GLN H H 1 7.896 0.007 . 1 . . . . A 57 GLN H . 30901 1 336 . 1 . 1 57 57 GLN HA H 1 4.283 0.003 . 1 . . . . A 57 GLN HA . 30901 1 337 . 1 . 1 57 57 GLN HB2 H 1 2.089 0 . 1 . . . . A 57 GLN HB2 . 30901 1 338 . 1 . 1 57 57 GLN HB3 H 1 2.089 0 . 1 . . . . A 57 GLN HB3 . 30901 1 339 . 1 . 1 57 57 GLN C C 13 175.964 0 . 1 . . . . A 57 GLN C . 30901 1 340 . 1 . 1 57 57 GLN CA C 13 56.041 0.044 . 1 . . . . A 57 GLN CA . 30901 1 341 . 1 . 1 57 57 GLN CB C 13 29.654 0.024 . 1 . . . . A 57 GLN CB . 30901 1 342 . 1 . 1 57 57 GLN CG C 13 34.002 0 . 1 . . . . A 57 GLN CG . 30901 1 343 . 1 . 1 57 57 GLN N N 15 117.423 0 . 1 . . . . A 57 GLN N . 30901 1 344 . 1 . 1 58 58 GLY H H 1 7.914 0.002 . 1 . . . . A 58 GLY H . 30901 1 345 . 1 . 1 58 58 GLY CA C 13 45.176 0 . 1 . . . . A 58 GLY CA . 30901 1 346 . 1 . 1 58 58 GLY N N 15 107.069 0.009 . 1 . . . . A 58 GLY N . 30901 1 347 . 1 . 1 59 59 ILE H H 1 8.254 0 . 1 . . . . A 59 ILE H . 30901 1 348 . 1 . 1 59 59 ILE N N 15 118.869 0 . 1 . . . . A 59 ILE N . 30901 1 349 . 1 . 1 60 60 LEU H H 1 9.231 0 . 1 . . . . A 60 LEU H . 30901 1 350 . 1 . 1 60 60 LEU C C 13 175.357 0 . 1 . . . . A 60 LEU C . 30901 1 351 . 1 . 1 60 60 LEU CA C 13 54.287 0 . 1 . . . . A 60 LEU CA . 30901 1 352 . 1 . 1 60 60 LEU CB C 13 44.847 0 . 1 . . . . A 60 LEU CB . 30901 1 353 . 1 . 1 60 60 LEU N N 15 121.885 0 . 1 . . . . A 60 LEU N . 30901 1 354 . 1 . 1 61 61 LEU H H 1 9.24 0.002 . 1 . . . . A 61 LEU H . 30901 1 355 . 1 . 1 61 61 LEU HA H 1 4.157 0 . 1 . . . . A 61 LEU HA . 30901 1 356 . 1 . 1 61 61 LEU HB2 H 1 1.637 0 . 1 . . . . A 61 LEU HB2 . 30901 1 357 . 1 . 1 61 61 LEU HB3 H 1 1.637 0 . 1 . . . . A 61 LEU HB3 . 30901 1 358 . 1 . 1 61 61 LEU HG H 1 1.363 0 . 1 . . . . A 61 LEU HG . 30901 1 359 . 1 . 1 61 61 LEU C C 13 174.492 0 . 1 . . . . A 61 LEU C . 30901 1 360 . 1 . 1 61 61 LEU CA C 13 53.755 0.079 . 1 . . . . A 61 LEU CA . 30901 1 361 . 1 . 1 61 61 LEU CB C 13 44.771 0.037 . 1 . . . . A 61 LEU CB . 30901 1 362 . 1 . 1 61 61 LEU CG C 13 24.195 0 . 1 . . . . A 61 LEU CG . 30901 1 363 . 1 . 1 61 61 LEU N N 15 127.729 0 . 1 . . . . A 61 LEU N . 30901 1 364 . 1 . 1 62 62 VAL H H 1 8.207 0.013 . 1 . . . . A 62 VAL H . 30901 1 365 . 1 . 1 62 62 VAL HA H 1 4.96 0.007 . 1 . . . . A 62 VAL HA . 30901 1 366 . 1 . 1 62 62 VAL C C 13 174.632 0 . 1 . . . . A 62 VAL C . 30901 1 367 . 1 . 1 62 62 VAL CA C 13 61.18 0.082 . 1 . . . . A 62 VAL CA . 30901 1 368 . 1 . 1 62 62 VAL CB C 13 33.425 0.112 . 1 . . . . A 62 VAL CB . 30901 1 369 . 1 . 1 62 62 VAL CG1 C 13 21.181 0 . 1 . . . . A 62 VAL CG1 . 30901 1 370 . 1 . 1 62 62 VAL CG2 C 13 21.181 0 . 1 . . . . A 62 VAL CG2 . 30901 1 371 . 1 . 1 62 62 VAL N N 15 122.535 0.03 . 1 . . . . A 62 VAL N . 30901 1 372 . 1 . 1 63 63 TYR H H 1 8.749 0.008 . 1 . . . . A 63 TYR H . 30901 1 373 . 1 . 1 63 63 TYR HA H 1 5.258 0.022 . 1 . . . . A 63 TYR HA . 30901 1 374 . 1 . 1 63 63 TYR CA C 13 56.635 0.066 . 1 . . . . A 63 TYR CA . 30901 1 375 . 1 . 1 63 63 TYR CB C 13 42.906 0.022 . 1 . . . . A 63 TYR CB . 30901 1 376 . 1 . 1 63 63 TYR N N 15 123.812 0.038 . 1 . . . . A 63 TYR N . 30901 1 377 . 1 . 1 64 64 GLN H H 1 9.344 0.013 . 1 . . . . A 64 GLN H . 30901 1 378 . 1 . 1 64 64 GLN HA H 1 5.396 0.005 . 1 . . . . A 64 GLN HA . 30901 1 379 . 1 . 1 64 64 GLN HB2 H 1 2.746 0 . 1 . . . . A 64 GLN HB2 . 30901 1 380 . 1 . 1 64 64 GLN HB3 H 1 2.746 0 . 1 . . . . A 64 GLN HB3 . 30901 1 381 . 1 . 1 64 64 GLN C C 13 175.567 0 . 1 . . . . A 64 GLN C . 30901 1 382 . 1 . 1 64 64 GLN CA C 13 54.991 0 . 1 . . . . A 64 GLN CA . 30901 1 383 . 1 . 1 64 64 GLN CB C 13 31.321 0.066 . 1 . . . . A 64 GLN CB . 30901 1 384 . 1 . 1 64 64 GLN CG C 13 35.043 0 . 1 . . . . A 64 GLN CG . 30901 1 385 . 1 . 1 64 64 GLN N N 15 121.916 0.017 . 1 . . . . A 64 GLN N . 30901 1 386 . 1 . 1 65 65 ILE H H 1 9.149 0.004 . 1 . . . . A 65 ILE H . 30901 1 387 . 1 . 1 65 65 ILE HA H 1 5.108 0 . 1 . . . . A 65 ILE HA . 30901 1 388 . 1 . 1 65 65 ILE CA C 13 59.547 0 . 1 . . . . A 65 ILE CA . 30901 1 389 . 1 . 1 65 65 ILE CB C 13 42.076 0 . 1 . . . . A 65 ILE CB . 30901 1 390 . 1 . 1 65 65 ILE N N 15 121.887 0.008 . 1 . . . . A 65 ILE N . 30901 1 391 . 1 . 1 66 66 GLU C C 13 174.117 0 . 1 . . . . A 66 GLU C . 30901 1 392 . 1 . 1 66 66 GLU CA C 13 54.533 0.04 . 1 . . . . A 66 GLU CA . 30901 1 393 . 1 . 1 66 66 GLU CB C 13 29.989 0 . 1 . . . . A 66 GLU CB . 30901 1 394 . 1 . 1 66 66 GLU CG C 13 36.741 0 . 1 . . . . A 66 GLU CG . 30901 1 395 . 1 . 1 67 67 ALA H H 1 8.191 0.016 . 1 . . . . A 67 ALA H . 30901 1 396 . 1 . 1 67 67 ALA HA H 1 3.511 0 . 1 . . . . A 67 ALA HA . 30901 1 397 . 1 . 1 67 67 ALA CA C 13 50.342 0 . 1 . . . . A 67 ALA CA . 30901 1 398 . 1 . 1 67 67 ALA CB C 13 19.862 0 . 1 . . . . A 67 ALA CB . 30901 1 399 . 1 . 1 67 67 ALA N N 15 126.398 0.016 . 1 . . . . A 67 ALA N . 30901 1 400 . 1 . 1 68 68 PRO C C 13 174.959 0 . 1 . . . . A 68 PRO C . 30901 1 401 . 1 . 1 68 68 PRO CA C 13 62.365 0 . 1 . . . . A 68 PRO CA . 30901 1 402 . 1 . 1 68 68 PRO CB C 13 32.589 0 . 1 . . . . A 68 PRO CB . 30901 1 403 . 1 . 1 68 68 PRO CG C 13 28.468 0 . 1 . . . . A 68 PRO CG . 30901 1 404 . 1 . 1 69 69 ALA H H 1 8.954 0.006 . 1 . . . . A 69 ALA H . 30901 1 405 . 1 . 1 69 69 ALA HA H 1 4.303 0.64 . 1 . . . . A 69 ALA HA . 30901 1 406 . 1 . 1 69 69 ALA HB1 H 1 1.472 0 . 1 . . . . A 69 ALA HB1 . 30901 1 407 . 1 . 1 69 69 ALA HB2 H 1 1.472 0 . 1 . . . . A 69 ALA HB2 . 30901 1 408 . 1 . 1 69 69 ALA HB3 H 1 1.472 0 . 1 . . . . A 69 ALA HB3 . 30901 1 409 . 1 . 1 69 69 ALA C C 13 179.004 0 . 1 . . . . A 69 ALA C . 30901 1 410 . 1 . 1 69 69 ALA CA C 13 55.226 0.066 . 1 . . . . A 69 ALA CA . 30901 1 411 . 1 . 1 69 69 ALA CB C 13 18.782 0.066 . 1 . . . . A 69 ALA CB . 30901 1 412 . 1 . 1 69 69 ALA N N 15 125.704 0.006 . 1 . . . . A 69 ALA N . 30901 1 413 . 1 . 1 70 70 ASP H H 1 8.638 0.005 . 1 . . . . A 70 ASP H . 30901 1 414 . 1 . 1 70 70 ASP HA H 1 4.368 0 . 1 . . . . A 70 ASP HA . 30901 1 415 . 1 . 1 70 70 ASP C C 13 178.443 0 . 1 . . . . A 70 ASP C . 30901 1 416 . 1 . 1 70 70 ASP CA C 13 56.212 0.066 . 1 . . . . A 70 ASP CA . 30901 1 417 . 1 . 1 70 70 ASP CB C 13 39.415 0.022 . 1 . . . . A 70 ASP CB . 30901 1 418 . 1 . 1 70 70 ASP N N 15 114.379 0.015 . 1 . . . . A 70 ASP N . 30901 1 419 . 1 . 1 71 71 ARG H H 1 7.468 0.008 . 1 . . . . A 71 ARG H . 30901 1 420 . 1 . 1 71 71 ARG C C 13 176.175 0 . 1 . . . . A 71 ARG C . 30901 1 421 . 1 . 1 71 71 ARG CA C 13 56.502 0.149 . 1 . . . . A 71 ARG CA . 30901 1 422 . 1 . 1 71 71 ARG CB C 13 30.139 0.038 . 1 . . . . A 71 ARG CB . 30901 1 423 . 1 . 1 71 71 ARG N N 15 117.673 0 . 1 . . . . A 71 ARG N . 30901 1 424 . 1 . 1 72 72 VAL H H 1 7.264 0.012 . 1 . . . . A 72 VAL H . 30901 1 425 . 1 . 1 72 72 VAL HA H 1 3.729 0 . 1 . . . . A 72 VAL HA . 30901 1 426 . 1 . 1 72 72 VAL C C 13 176.689 0 . 1 . . . . A 72 VAL C . 30901 1 427 . 1 . 1 72 72 VAL CA C 13 66.362 0.089 . 1 . . . . A 72 VAL CA . 30901 1 428 . 1 . 1 72 72 VAL CB C 13 30.702 0.056 . 1 . . . . A 72 VAL CB . 30901 1 429 . 1 . 1 72 72 VAL CG1 C 13 21.675 0 . 1 . . . . A 72 VAL CG1 . 30901 1 430 . 1 . 1 72 72 VAL N N 15 118.037 0.006 . 1 . . . . A 72 VAL N . 30901 1 431 . 1 . 1 73 73 ASN H H 1 8.175 0.012 . 1 . . . . A 73 ASN H . 30901 1 432 . 1 . 1 73 73 ASN HA H 1 4.261 0.033 . 1 . . . . A 73 ASN HA . 30901 1 433 . 1 . 1 73 73 ASN HB2 H 1 2.746 0 . 1 . . . . A 73 ASN HB2 . 30901 1 434 . 1 . 1 73 73 ASN HB3 H 1 2.746 0 . 1 . . . . A 73 ASN HB3 . 30901 1 435 . 1 . 1 73 73 ASN C C 13 178.045 0 . 1 . . . . A 73 ASN C . 30901 1 436 . 1 . 1 73 73 ASN CA C 13 56.33 0.117 . 1 . . . . A 73 ASN CA . 30901 1 437 . 1 . 1 73 73 ASN CB C 13 37.714 0.083 . 1 . . . . A 73 ASN CB . 30901 1 438 . 1 . 1 73 73 ASN N N 15 118.5 0.001 . 1 . . . . A 73 ASN N . 30901 1 439 . 1 . 1 74 74 ASP H H 1 7.699 0.008 . 1 . . . . A 74 ASP H . 30901 1 440 . 1 . 1 74 74 ASP HA H 1 4.3 0.033 . 1 . . . . A 74 ASP HA . 30901 1 441 . 1 . 1 74 74 ASP HB2 H 1 2.746 0 . 1 . . . . A 74 ASP HB2 . 30901 1 442 . 1 . 1 74 74 ASP HB3 H 1 2.746 0 . 1 . . . . A 74 ASP HB3 . 30901 1 443 . 1 . 1 74 74 ASP C C 13 177.578 0 . 1 . . . . A 74 ASP C . 30901 1 444 . 1 . 1 74 74 ASP CA C 13 57.481 0.047 . 1 . . . . A 74 ASP CA . 30901 1 445 . 1 . 1 74 74 ASP CB C 13 40.388 0.104 . 1 . . . . A 74 ASP CB . 30901 1 446 . 1 . 1 74 74 ASP N N 15 122.176 0 . 1 . . . . A 74 ASP N . 30901 1 447 . 1 . 1 75 75 LEU H H 1 7.567 0.008 . 1 . . . . A 75 LEU H . 30901 1 448 . 1 . 1 75 75 LEU HA H 1 4.308 0 . 1 . . . . A 75 LEU HA . 30901 1 449 . 1 . 1 75 75 LEU HB2 H 1 1.377 0 . 1 . . . . A 75 LEU HB2 . 30901 1 450 . 1 . 1 75 75 LEU HB3 H 1 1.377 0 . 1 . . . . A 75 LEU HB3 . 30901 1 451 . 1 . 1 75 75 LEU C C 13 177.905 0 . 1 . . . . A 75 LEU C . 30901 1 452 . 1 . 1 75 75 LEU CA C 13 57.739 0.164 . 1 . . . . A 75 LEU CA . 30901 1 453 . 1 . 1 75 75 LEU CB C 13 40.667 0.066 . 1 . . . . A 75 LEU CB . 30901 1 454 . 1 . 1 75 75 LEU CG C 13 26.277 0 . 1 . . . . A 75 LEU CG . 30901 1 455 . 1 . 1 75 75 LEU N N 15 121.383 0 . 1 . . . . A 75 LEU N . 30901 1 456 . 1 . 1 76 76 ALA H H 1 8.123 0.004 . 1 . . . . A 76 ALA H . 30901 1 457 . 1 . 1 76 76 ALA HA H 1 3.623 0 . 1 . . . . A 76 ALA HA . 30901 1 458 . 1 . 1 76 76 ALA HB1 H 1 1.253 0 . 1 . . . . A 76 ALA HB1 . 30901 1 459 . 1 . 1 76 76 ALA HB2 H 1 1.253 0 . 1 . . . . A 76 ALA HB2 . 30901 1 460 . 1 . 1 76 76 ALA HB3 H 1 1.253 0 . 1 . . . . A 76 ALA HB3 . 30901 1 461 . 1 . 1 76 76 ALA C C 13 178.56 0 . 1 . . . . A 76 ALA C . 30901 1 462 . 1 . 1 76 76 ALA CA C 13 55.696 0.199 . 1 . . . . A 76 ALA CA . 30901 1 463 . 1 . 1 76 76 ALA CB C 13 17.639 0.089 . 1 . . . . A 76 ALA CB . 30901 1 464 . 1 . 1 76 76 ALA N N 15 119.964 0 . 1 . . . . A 76 ALA N . 30901 1 465 . 1 . 1 77 77 ARG H H 1 7.478 0.005 . 1 . . . . A 77 ARG H . 30901 1 466 . 1 . 1 77 77 ARG HA H 1 3.828 0 . 1 . . . . A 77 ARG HA . 30901 1 467 . 1 . 1 77 77 ARG HB2 H 1 1.952 0 . 1 . . . . A 77 ARG HB2 . 30901 1 468 . 1 . 1 77 77 ARG HB3 H 1 1.952 0 . 1 . . . . A 77 ARG HB3 . 30901 1 469 . 1 . 1 77 77 ARG C C 13 178.56 0 . 1 . . . . A 77 ARG C . 30901 1 470 . 1 . 1 77 77 ARG CA C 13 59.876 0.094 . 1 . . . . A 77 ARG CA . 30901 1 471 . 1 . 1 77 77 ARG CB C 13 29.84 0.123 . 1 . . . . A 77 ARG CB . 30901 1 472 . 1 . 1 77 77 ARG CG C 13 27.647 0 . 1 . . . . A 77 ARG CG . 30901 1 473 . 1 . 1 77 77 ARG CD C 13 43.59 0 . 1 . . . . A 77 ARG CD . 30901 1 474 . 1 . 1 77 77 ARG N N 15 116.43 0.007 . 1 . . . . A 77 ARG N . 30901 1 475 . 1 . 1 78 78 GLU H H 1 7.625 0.005 . 1 . . . . A 78 GLU H . 30901 1 476 . 1 . 1 78 78 GLU HA H 1 4.075 0 . 1 . . . . A 78 GLU HA . 30901 1 477 . 1 . 1 78 78 GLU HB2 H 1 1.555 0 . 1 . . . . A 78 GLU HB2 . 30901 1 478 . 1 . 1 78 78 GLU HB3 H 1 1.555 0 . 1 . . . . A 78 GLU HB3 . 30901 1 479 . 1 . 1 78 78 GLU C C 13 178.466 0 . 1 . . . . A 78 GLU C . 30901 1 480 . 1 . 1 78 78 GLU CA C 13 58.795 0.141 . 1 . . . . A 78 GLU CA . 30901 1 481 . 1 . 1 78 78 GLU CB C 13 29.208 0.141 . 1 . . . . A 78 GLU CB . 30901 1 482 . 1 . 1 78 78 GLU CG C 13 36.249 0 . 1 . . . . A 78 GLU CG . 30901 1 483 . 1 . 1 78 78 GLU N N 15 118.194 0.024 . 1 . . . . A 78 GLU N . 30901 1 484 . 1 . 1 79 79 LEU H H 1 8.023 0.013 . 1 . . . . A 79 LEU H . 30901 1 485 . 1 . 1 79 79 LEU HA H 1 4.048 0.014 . 1 . . . . A 79 LEU HA . 30901 1 486 . 1 . 1 79 79 LEU HB2 H 1 1.938 0 . 1 . . . . A 79 LEU HB2 . 30901 1 487 . 1 . 1 79 79 LEU HB3 H 1 1.938 0 . 1 . . . . A 79 LEU HB3 . 30901 1 488 . 1 . 1 79 79 LEU HG H 1 1.116 0 . 1 . . . . A 79 LEU HG . 30901 1 489 . 1 . 1 79 79 LEU C C 13 178.069 0 . 1 . . . . A 79 LEU C . 30901 1 490 . 1 . 1 79 79 LEU CA C 13 56.635 0.094 . 1 . . . . A 79 LEU CA . 30901 1 491 . 1 . 1 79 79 LEU CB C 13 43.143 0.116 . 1 . . . . A 79 LEU CB . 30901 1 492 . 1 . 1 79 79 LEU CG C 13 26.441 0 . 1 . . . . A 79 LEU CG . 30901 1 493 . 1 . 1 79 79 LEU CD1 C 13 22.99 0 . 1 . . . . A 79 LEU CD1 . 30901 1 494 . 1 . 1 79 79 LEU N N 15 117.75 0 . 1 . . . . A 79 LEU N . 30901 1 495 . 1 . 1 80 80 ARG H H 1 7.665 0.009 . 1 . . . . A 80 ARG H . 30901 1 496 . 1 . 1 80 80 ARG HA H 1 3.734 0.012 . 1 . . . . A 80 ARG HA . 30901 1 497 . 1 . 1 80 80 ARG HB2 H 1 1.801 0 . 1 . . . . A 80 ARG HB2 . 30901 1 498 . 1 . 1 80 80 ARG HB3 H 1 1.801 0 . 1 . . . . A 80 ARG HB3 . 30901 1 499 . 1 . 1 80 80 ARG C C 13 177.367 0 . 1 . . . . A 80 ARG C . 30901 1 500 . 1 . 1 80 80 ARG CA C 13 58.889 0.066 . 1 . . . . A 80 ARG CA . 30901 1 501 . 1 . 1 80 80 ARG CB C 13 30.445 0.155 . 1 . . . . A 80 ARG CB . 30901 1 502 . 1 . 1 80 80 ARG CG C 13 25.017 0 . 1 . . . . A 80 ARG CG . 30901 1 503 . 1 . 1 80 80 ARG CD C 13 44.138 0 . 1 . . . . A 80 ARG CD . 30901 1 504 . 1 . 1 80 80 ARG N N 15 114.238 0.022 . 1 . . . . A 80 ARG N . 30901 1 505 . 1 . 1 81 81 ILE H H 1 7.024 0.007 . 1 . . . . A 81 ILE H . 30901 1 506 . 1 . 1 81 81 ILE HA H 1 4.094 0.008 . 1 . . . . A 81 ILE HA . 30901 1 507 . 1 . 1 81 81 ILE HB H 1 2.048 0 . 1 . . . . A 81 ILE HB . 30901 1 508 . 1 . 1 81 81 ILE HG12 H 1 1.377 0 . 1 . . . . A 81 ILE HG12 . 30901 1 509 . 1 . 1 81 81 ILE HG13 H 1 1.377 0 . 1 . . . . A 81 ILE HG13 . 30901 1 510 . 1 . 1 81 81 ILE HD11 H 1 0.897 0 . 1 . . . . A 81 ILE HD11 . 30901 1 511 . 1 . 1 81 81 ILE HD12 H 1 0.897 0 . 1 . . . . A 81 ILE HD12 . 30901 1 512 . 1 . 1 81 81 ILE HD13 H 1 0.897 0 . 1 . . . . A 81 ILE HD13 . 30901 1 513 . 1 . 1 81 81 ILE C C 13 176.923 0 . 1 . . . . A 81 ILE C . 30901 1 514 . 1 . 1 81 81 ILE CA C 13 61.771 0.021 . 1 . . . . A 81 ILE CA . 30901 1 515 . 1 . 1 81 81 ILE CB C 13 38.101 0.088 . 1 . . . . A 81 ILE CB . 30901 1 516 . 1 . 1 81 81 ILE CG1 C 13 27.975 0 . 1 . . . . A 81 ILE CG1 . 30901 1 517 . 1 . 1 81 81 ILE CG2 C 13 17.73 0 . 1 . . . . A 81 ILE CG2 . 30901 1 518 . 1 . 1 81 81 ILE CD1 C 13 14.004 0 . 1 . . . . A 81 ILE CD1 . 30901 1 519 . 1 . 1 81 81 ILE N N 15 112.714 0.008 . 1 . . . . A 81 ILE N . 30901 1 520 . 1 . 1 82 82 LEU H H 1 7.239 0.007 . 1 . . . . A 82 LEU H . 30901 1 521 . 1 . 1 82 82 LEU HA H 1 4.12 0.01 . 1 . . . . A 82 LEU HA . 30901 1 522 . 1 . 1 82 82 LEU HB2 H 1 1.952 0 . 1 . . . . A 82 LEU HB2 . 30901 1 523 . 1 . 1 82 82 LEU HB3 H 1 1.952 0 . 1 . . . . A 82 LEU HB3 . 30901 1 524 . 1 . 1 82 82 LEU HG H 1 1.459 0 . 1 . . . . A 82 LEU HG . 30901 1 525 . 1 . 1 82 82 LEU C C 13 178.513 0 . 1 . . . . A 82 LEU C . 30901 1 526 . 1 . 1 82 82 LEU CA C 13 55.504 0.089 . 1 . . . . A 82 LEU CA . 30901 1 527 . 1 . 1 82 82 LEU CB C 13 40.933 0.022 . 1 . . . . A 82 LEU CB . 30901 1 528 . 1 . 1 82 82 LEU N N 15 122.684 0.023 . 1 . . . . A 82 LEU N . 30901 1 529 . 1 . 1 83 83 ASP H H 1 8.468 0.001 . 1 . . . . A 83 ASP H . 30901 1 530 . 1 . 1 83 83 ASP HA H 1 4.253 0 . 1 . . . . A 83 ASP HA . 30901 1 531 . 1 . 1 83 83 ASP HB2 H 1 2.609 0 . 1 . . . . A 83 ASP HB2 . 30901 1 532 . 1 . 1 83 83 ASP HB3 H 1 2.609 0 . 1 . . . . A 83 ASP HB3 . 30901 1 533 . 1 . 1 83 83 ASP C C 13 177.578 0 . 1 . . . . A 83 ASP C . 30901 1 534 . 1 . 1 83 83 ASP CA C 13 57.058 0.188 . 1 . . . . A 83 ASP CA . 30901 1 535 . 1 . 1 83 83 ASP CB C 13 41.043 0 . 1 . . . . A 83 ASP CB . 30901 1 536 . 1 . 1 83 83 ASP N N 15 123.351 0 . 1 . . . . A 83 ASP N . 30901 1 537 . 1 . 1 84 84 ALA H H 1 8.388 0.007 . 1 . . . . A 84 ALA H . 30901 1 538 . 1 . 1 84 84 ALA HA H 1 4.252 0.001 . 1 . . . . A 84 ALA HA . 30901 1 539 . 1 . 1 84 84 ALA HB1 H 1 1.418 0 . 1 . . . . A 84 ALA HB1 . 30901 1 540 . 1 . 1 84 84 ALA HB2 H 1 1.418 0 . 1 . . . . A 84 ALA HB2 . 30901 1 541 . 1 . 1 84 84 ALA HB3 H 1 1.418 0 . 1 . . . . A 84 ALA HB3 . 30901 1 542 . 1 . 1 84 84 ALA CA C 13 53.27 0.022 . 1 . . . . A 84 ALA CA . 30901 1 543 . 1 . 1 84 84 ALA CB C 13 20.175 0.022 . 1 . . . . A 84 ALA CB . 30901 1 544 . 1 . 1 84 84 ALA N N 15 116.933 0.002 . 1 . . . . A 84 ALA N . 30901 1 545 . 1 . 1 85 85 VAL H H 1 7.325 0.046 . 1 . . . . A 85 VAL H . 30901 1 546 . 1 . 1 85 85 VAL HA H 1 3.816 0.001 . 1 . . . . A 85 VAL HA . 30901 1 547 . 1 . 1 85 85 VAL C C 13 175.473 0 . 1 . . . . A 85 VAL C . 30901 1 548 . 1 . 1 85 85 VAL CA C 13 63.351 0.047 . 1 . . . . A 85 VAL CA . 30901 1 549 . 1 . 1 85 85 VAL CB C 13 32.465 0.022 . 1 . . . . A 85 VAL CB . 30901 1 550 . 1 . 1 85 85 VAL N N 15 117.687 0.004 . 1 . . . . A 85 VAL N . 30901 1 551 . 1 . 1 86 86 ARG H H 1 9.484 0.004 . 1 . . . . A 86 ARG H . 30901 1 552 . 1 . 1 86 86 ARG HA H 1 4.434 0.016 . 1 . . . . A 86 ARG HA . 30901 1 553 . 1 . 1 86 86 ARG HB2 H 1 1.596 0 . 1 . . . . A 86 ARG HB2 . 30901 1 554 . 1 . 1 86 86 ARG HB3 H 1 1.596 0 . 1 . . . . A 86 ARG HB3 . 30901 1 555 . 1 . 1 86 86 ARG C C 13 176.642 0 . 1 . . . . A 86 ARG C . 30901 1 556 . 1 . 1 86 86 ARG CA C 13 56.776 0 . 1 . . . . A 86 ARG CA . 30901 1 557 . 1 . 1 86 86 ARG CB C 13 32.044 0.221 . 1 . . . . A 86 ARG CB . 30901 1 558 . 1 . 1 86 86 ARG CG C 13 27.427 0 . 1 . . . . A 86 ARG CG . 30901 1 559 . 1 . 1 86 86 ARG N N 15 127.703 0.011 . 1 . . . . A 86 ARG N . 30901 1 560 . 1 . 1 87 87 ARG H H 1 7.811 0.008 . 1 . . . . A 87 ARG H . 30901 1 561 . 1 . 1 87 87 ARG HA H 1 4.562 0.006 . 1 . . . . A 87 ARG HA . 30901 1 562 . 1 . 1 87 87 ARG HB2 H 1 1.705 0 . 1 . . . . A 87 ARG HB2 . 30901 1 563 . 1 . 1 87 87 ARG HB3 H 1 1.705 0 . 1 . . . . A 87 ARG HB3 . 30901 1 564 . 1 . 1 87 87 ARG C C 13 173.173 0 . 1 . . . . A 87 ARG C . 30901 1 565 . 1 . 1 87 87 ARG CA C 13 55.672 0.071 . 1 . . . . A 87 ARG CA . 30901 1 566 . 1 . 1 87 87 ARG CB C 13 33.834 0.024 . 1 . . . . A 87 ARG CB . 30901 1 567 . 1 . 1 87 87 ARG CG C 13 27.756 0 . 1 . . . . A 87 ARG CG . 30901 1 568 . 1 . 1 87 87 ARG CD C 13 44.193 0 . 1 . . . . A 87 ARG CD . 30901 1 569 . 1 . 1 87 87 ARG N N 15 116.755 0.022 . 1 . . . . A 87 ARG N . 30901 1 570 . 1 . 1 88 88 VAL H H 1 8.908 0.006 . 1 . . . . A 88 VAL H . 30901 1 571 . 1 . 1 88 88 VAL HA H 1 4.992 0.014 . 1 . . . . A 88 VAL HA . 30901 1 572 . 1 . 1 88 88 VAL HB H 1 1.746 0 . 1 . . . . A 88 VAL HB . 30901 1 573 . 1 . 1 88 88 VAL HG11 H 1 0.788 0 . 1 . . . . A 88 VAL HG11 . 30901 1 574 . 1 . 1 88 88 VAL HG12 H 1 0.788 0 . 1 . . . . A 88 VAL HG12 . 30901 1 575 . 1 . 1 88 88 VAL HG13 H 1 0.788 0 . 1 . . . . A 88 VAL HG13 . 30901 1 576 . 1 . 1 88 88 VAL HG21 H 1 0.788 0 . 1 . . . . A 88 VAL HG21 . 30901 1 577 . 1 . 1 88 88 VAL HG22 H 1 0.788 0 . 1 . . . . A 88 VAL HG22 . 30901 1 578 . 1 . 1 88 88 VAL HG23 H 1 0.788 0 . 1 . . . . A 88 VAL HG23 . 30901 1 579 . 1 . 1 88 88 VAL C C 13 174.866 0 . 1 . . . . A 88 VAL C . 30901 1 580 . 1 . 1 88 88 VAL CA C 13 61.137 0.186 . 1 . . . . A 88 VAL CA . 30901 1 581 . 1 . 1 88 88 VAL CB C 13 34.716 0.201 . 1 . . . . A 88 VAL CB . 30901 1 582 . 1 . 1 88 88 VAL CG1 C 13 23.154 0 . 1 . . . . A 88 VAL CG1 . 30901 1 583 . 1 . 1 88 88 VAL CG2 C 13 21.675 0 . 1 . . . . A 88 VAL CG2 . 30901 1 584 . 1 . 1 88 88 VAL N N 15 122.189 0 . 1 . . . . A 88 VAL N . 30901 1 585 . 1 . 1 89 89 GLU H H 1 9.004 0.012 . 1 . . . . A 89 GLU H . 30901 1 586 . 1 . 1 89 89 GLU HA H 1 4.776 0.015 . 1 . . . . A 89 GLU HA . 30901 1 587 . 1 . 1 89 89 GLU HB2 H 1 1.952 0 . 1 . . . . A 89 GLU HB2 . 30901 1 588 . 1 . 1 89 89 GLU HB3 H 1 1.952 0 . 1 . . . . A 89 GLU HB3 . 30901 1 589 . 1 . 1 89 89 GLU C C 13 177.858 0 . 1 . . . . A 89 GLU C . 30901 1 590 . 1 . 1 89 89 GLU CA C 13 54.685 0.124 . 1 . . . . A 89 GLU CA . 30901 1 591 . 1 . 1 89 89 GLU CB C 13 33.107 0.075 . 1 . . . . A 89 GLU CB . 30901 1 592 . 1 . 1 89 89 GLU CG C 13 35.92 0 . 1 . . . . A 89 GLU CG . 30901 1 593 . 1 . 1 89 89 GLU N N 15 127.039 0 . 1 . . . . A 89 GLU N . 30901 1 594 . 1 . 1 90 90 VAL H H 1 8.95 0.005 . 1 . . . . A 90 VAL H . 30901 1 595 . 1 . 1 90 90 VAL HA H 1 4.873 0.024 . 1 . . . . A 90 VAL HA . 30901 1 596 . 1 . 1 90 90 VAL HB H 1 1.911 0 . 1 . . . . A 90 VAL HB . 30901 1 597 . 1 . 1 90 90 VAL HG11 H 1 0.719 0 . 1 . . . . A 90 VAL HG11 . 30901 1 598 . 1 . 1 90 90 VAL HG12 H 1 0.719 0 . 1 . . . . A 90 VAL HG12 . 30901 1 599 . 1 . 1 90 90 VAL HG13 H 1 0.719 0 . 1 . . . . A 90 VAL HG13 . 30901 1 600 . 1 . 1 90 90 VAL HG21 H 1 0.719 0 . 1 . . . . A 90 VAL HG21 . 30901 1 601 . 1 . 1 90 90 VAL HG22 H 1 0.719 0 . 1 . . . . A 90 VAL HG22 . 30901 1 602 . 1 . 1 90 90 VAL HG23 H 1 0.719 0 . 1 . . . . A 90 VAL HG23 . 30901 1 603 . 1 . 1 90 90 VAL C C 13 175.637 0 . 1 . . . . A 90 VAL C . 30901 1 604 . 1 . 1 90 90 VAL CA C 13 61.77 0.044 . 1 . . . . A 90 VAL CA . 30901 1 605 . 1 . 1 90 90 VAL CB C 13 33.341 0.094 . 1 . . . . A 90 VAL CB . 30901 1 606 . 1 . 1 90 90 VAL CG1 C 13 21.729 0 . 1 . . . . A 90 VAL CG1 . 30901 1 607 . 1 . 1 90 90 VAL CG2 C 13 21.729 0 . 1 . . . . A 90 VAL CG2 . 30901 1 608 . 1 . 1 90 90 VAL N N 15 126.266 0.003 . 1 . . . . A 90 VAL N . 30901 1 609 . 1 . 1 91 91 THR H H 1 9.131 0.007 . 1 . . . . A 91 THR H . 30901 1 610 . 1 . 1 91 91 THR HA H 1 4.711 0.033 . 1 . . . . A 91 THR HA . 30901 1 611 . 1 . 1 91 91 THR HB H 1 4.267 0 . 1 . . . . A 91 THR HB . 30901 1 612 . 1 . 1 91 91 THR HG21 H 1 1.157 0 . 1 . . . . A 91 THR HG21 . 30901 1 613 . 1 . 1 91 91 THR HG22 H 1 1.157 0 . 1 . . . . A 91 THR HG22 . 30901 1 614 . 1 . 1 91 91 THR HG23 H 1 1.157 0 . 1 . . . . A 91 THR HG23 . 30901 1 615 . 1 . 1 91 91 THR C C 13 173.533 0 . 1 . . . . A 91 THR C . 30901 1 616 . 1 . 1 91 91 THR CA C 13 60.346 0.047 . 1 . . . . A 91 THR CA . 30901 1 617 . 1 . 1 91 91 THR CB C 13 71.257 0.111 . 1 . . . . A 91 THR CB . 30901 1 618 . 1 . 1 91 91 THR CG2 C 13 21.839 0 . 1 . . . . A 91 THR CG2 . 30901 1 619 . 1 . 1 91 91 THR N N 15 120.979 0.007 . 1 . . . . A 91 THR N . 30901 1 620 . 1 . 1 92 92 TYR H H 1 8.511 0.004 . 1 . . . . A 92 TYR H . 30901 1 621 . 1 . 1 92 92 TYR HA H 1 4.614 0.022 . 1 . . . . A 92 TYR HA . 30901 1 622 . 1 . 1 92 92 TYR HB2 H 1 2.938 0 . 1 . . . . A 92 TYR HB2 . 30901 1 623 . 1 . 1 92 92 TYR HB3 H 1 2.938 0 . 1 . . . . A 92 TYR HB3 . 30901 1 624 . 1 . 1 92 92 TYR C C 13 175.567 0 . 1 . . . . A 92 TYR C . 30901 1 625 . 1 . 1 92 92 TYR CA C 13 57.926 0.117 . 1 . . . . A 92 TYR CA . 30901 1 626 . 1 . 1 92 92 TYR CB C 13 38.836 0.066 . 1 . . . . A 92 TYR CB . 30901 1 627 . 1 . 1 92 92 TYR N N 15 121.892 0 . 1 . . . . A 92 TYR N . 30901 1 628 . 1 . 1 93 93 ALA H H 1 8.262 0.005 . 1 . . . . A 93 ALA H . 30901 1 629 . 1 . 1 93 93 ALA HA H 1 4.24 0.013 . 1 . . . . A 93 ALA HA . 30901 1 630 . 1 . 1 93 93 ALA HB1 H 1 1.226 0 . 1 . . . . A 93 ALA HB1 . 30901 1 631 . 1 . 1 93 93 ALA HB2 H 1 1.226 0 . 1 . . . . A 93 ALA HB2 . 30901 1 632 . 1 . 1 93 93 ALA HB3 H 1 1.226 0 . 1 . . . . A 93 ALA HB3 . 30901 1 633 . 1 . 1 93 93 ALA C C 13 176.549 0 . 1 . . . . A 93 ALA C . 30901 1 634 . 1 . 1 93 93 ALA CA C 13 51.923 0.044 . 1 . . . . A 93 ALA CA . 30901 1 635 . 1 . 1 93 93 ALA CB C 13 19.424 0.022 . 1 . . . . A 93 ALA CB . 30901 1 636 . 1 . 1 93 93 ALA N N 15 126.889 0 . 1 . . . . A 93 ALA N . 30901 1 637 . 1 . 1 94 94 ALA H H 1 8.187 0.007 . 1 . . . . A 94 ALA H . 30901 1 638 . 1 . 1 94 94 ALA HA H 1 4.258 0.005 . 1 . . . . A 94 ALA HA . 30901 1 639 . 1 . 1 94 94 ALA HB1 H 1 1.335 0 . 1 . . . . A 94 ALA HB1 . 30901 1 640 . 1 . 1 94 94 ALA HB2 H 1 1.335 0 . 1 . . . . A 94 ALA HB2 . 30901 1 641 . 1 . 1 94 94 ALA HB3 H 1 1.335 0 . 1 . . . . A 94 ALA HB3 . 30901 1 642 . 1 . 1 94 94 ALA C C 13 176.409 0 . 1 . . . . A 94 ALA C . 30901 1 643 . 1 . 1 94 94 ALA CA C 13 52.33 0.022 . 1 . . . . A 94 ALA CA . 30901 1 644 . 1 . 1 94 94 ALA CB C 13 19.439 0.066 . 1 . . . . A 94 ALA CB . 30901 1 645 . 1 . 1 94 94 ALA N N 15 124.645 0 . 1 . . . . A 94 ALA N . 30901 1 646 . 1 . 1 95 95 ASP H H 1 7.884 0.011 . 1 . . . . A 95 ASP H . 30901 1 647 . 1 . 1 95 95 ASP HA H 1 4.309 0 . 1 . . . . A 95 ASP HA . 30901 1 648 . 1 . 1 95 95 ASP CA C 13 55.79 0 . 1 . . . . A 95 ASP CA . 30901 1 649 . 1 . 1 95 95 ASP CB C 13 42.217 0 . 1 . . . . A 95 ASP CB . 30901 1 650 . 1 . 1 95 95 ASP N N 15 125.225 0 . 1 . . . . A 95 ASP N . 30901 1 stop_ save_